For BMRB entry 19291: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.552 0.075 RESID 3 (P): HA 4.864 4.864 4.599 0.265 RESID 4 (P): HA 4.349 4.349 4.164 0.185 RESID 5 (G): H 8.823 8.823 8.496 0.327 RESID 6 (W): HA 5.167 5.167 4.691 0.476 RESID 6 (W): H 7.349 7.349 8.234 -0.885 RESID 7 (E): HA 4.797 4.797 4.856 -0.059 RESID 7 (E): H 9.751 9.751 9.483 0.268 RESID 8 (K): HA 4.337 4.337 3.977 0.360 RESID 8 (K): H 8.960 8.960 8.803 0.157 RESID 9 (R): HA 4.398 4.398 4.544 -0.146 RESID 9 (R): H 8.801 8.801 8.620 0.181 RESID 10 (M): HA 5.275 5.275 5.311 -0.036 RESID 10 (M): H 8.068 8.068 8.285 -0.217 RESID 11 (F): HA 4.811 4.811 5.093 -0.282 RESID 11 (F): H 9.126 9.126 9.175 -0.049 RESID 12 (A): HA 4.231 4.231 3.936 0.295 RESID 12 (A): H 9.154 9.154 7.943 1.211 RESID 13 (N): HA 4.630 4.630 4.650 -0.020 RESID 13 (N): H 8.024 8.024 8.033 -0.009 RESID 14 (G): H 8.402 8.402 8.073 0.329 RESID 15 (T): HA 4.276 4.276 4.548 -0.272 RESID 15 (T): H 7.864 7.864 7.837 0.027 RESID 16 (V): HA 4.632 4.632 4.667 -0.035 RESID 16 (V): H 8.675 8.675 8.551 0.124 RESID 17 (Y): HA 4.862 4.862 4.935 -0.073 RESID 17 (Y): H 8.641 8.641 8.629 0.012 RESID 18 (Y): HA 5.278 5.278 5.179 0.099 RESID 18 (Y): H 9.114 9.114 9.278 -0.164 RESID 19 (F): HA 5.647 5.647 5.560 0.087 RESID 19 (F): H 9.259 9.259 9.594 -0.335 RESID 20 (N): HA 4.375 4.375 4.363 0.012 RESID 20 (N): H 8.139 8.139 8.391 -0.252 RESID 21 (H): HA 4.115 4.115 4.234 -0.119 RESID 21 (H): H 8.143 8.143 8.677 -0.534 RESID 22 (I): HA 3.838 3.838 4.140 -0.302 RESID 22 (I): H 8.372 8.372 7.575 0.797 RESID 23 (T): HA 4.083 4.083 4.241 -0.158 RESID 23 (T): H 7.362 7.362 7.496 -0.134 RESID 24 (N): HA 4.130 4.130 4.006 0.124 RESID 24 (N): H 8.045 8.045 8.296 -0.251 RESID 25 (A): HA 4.470 4.470 4.287 0.183 RESID 25 (A): H 7.088 7.088 7.228 -0.140 RESID 26 (S): HA 6.050 6.050 5.876 0.174 RESID 26 (S): H 8.448 8.448 8.440 0.008 RESID 27 (Q): HA 5.081 5.081 4.603 0.478 RESID 27 (Q): H 9.549 9.549 9.192 0.357 RESID 28 (F): HA 4.828 4.828 4.705 0.123 RESID 28 (F): H 9.067 9.067 8.871 0.196 RESID 29 (E): HA 4.281 4.281 4.208 0.073 RESID 29 (E): H 8.278 8.278 8.285 -0.007 RESID 30 (R): HA 2.749 2.749 3.415 -0.666 RESID 30 (R): H 8.603 8.603 8.438 0.165 RESID 31 (P): HA 3.880 3.880 4.151 -0.271 RESID 32 (S): HA 4.300 4.300 3.997 0.303 RESID 32 (S): H 8.254 8.254 8.310 -0.056 N HA C CA CB H RESID 3 (P): ----- 0.265 ----- ----- ----- ----- RESID 4 (P): ----- 0.185 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.327 RESID 6 (W): ----- 0.476 ----- ----- ----- -0.885 RESID 7 (E): ----- -0.059 ----- ----- ----- 0.268 RESID 8 (K): ----- 0.360 ----- ----- ----- 0.157 RESID 9 (R): ----- -0.146 ----- ----- ----- 0.181 RESID 10 (M): ----- -0.036 ----- ----- ----- -0.217 RESID 11 (F): ----- -0.282 ----- ----- ----- -0.049 RESID 12 (A): ----- 0.295 ----- ----- ----- 1.211 RESID 13 (N): ----- -0.020 ----- ----- ----- -0.009 RESID 14 (G): ----- ----- ----- ----- ----- 0.329 RESID 15 (T): ----- -0.272 ----- ----- ----- 0.027 RESID 16 (V): ----- -0.035 ----- ----- ----- 0.124 RESID 17 (Y): ----- -0.073 ----- ----- ----- 0.012 RESID 18 (Y): ----- 0.099 ----- ----- ----- -0.164 RESID 19 (F): ----- 0.087 ----- ----- ----- -0.335 RESID 20 (N): ----- 0.012 ----- ----- ----- -0.252 RESID 21 (H): ----- -0.119 ----- ----- ----- -0.534 RESID 22 (I): ----- -0.302 ----- ----- ----- 0.797 RESID 23 (T): ----- -0.158 ----- ----- ----- -0.134 RESID 24 (N): ----- 0.124 ----- ----- ----- -0.251 RESID 25 (A): ----- 0.183 ----- ----- ----- -0.140 RESID 26 (S): ----- 0.174 ----- ----- ----- 0.008 RESID 27 (Q): ----- 0.478 ----- ----- ----- 0.357 RESID 28 (F): ----- 0.123 ----- ----- ----- 0.196 RESID 29 (E): ----- 0.073 ----- ----- ----- -0.007 RESID 30 (R): ----- -0.666 ----- ----- ----- 0.165 RESID 31 (P): ----- -0.271 ----- ----- ----- ----- RESID 32 (S): ----- 0.303 ----- ----- ----- -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 33 Average Difference: -0.097 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 27 Average Difference: -0.042 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.203 0.424 RESID 3 (P): HA 4.864 4.864 4.782 0.082 RESID 4 (P): HA 4.349 4.349 4.261 0.088 RESID 5 (G): H 8.823 8.823 8.519 0.304 RESID 6 (W): HA 5.167 5.167 4.797 0.370 RESID 6 (W): H 7.349 7.349 7.681 -0.332 RESID 7 (E): HA 4.797 4.797 4.785 0.012 RESID 7 (E): H 9.751 9.751 8.994 0.757 RESID 8 (K): HA 4.337 4.337 4.066 0.271 RESID 8 (K): H 8.960 8.960 8.421 0.539 RESID 9 (R): HA 4.398 4.398 4.459 -0.061 RESID 9 (R): H 8.801 8.801 8.736 0.065 RESID 10 (M): HA 5.275 5.275 5.149 0.126 RESID 10 (M): H 8.068 8.068 8.470 -0.402 RESID 11 (F): HA 4.811 4.811 4.958 -0.147 RESID 11 (F): H 9.126 9.126 9.385 -0.259 RESID 12 (A): HA 4.231 4.231 4.015 0.216 RESID 12 (A): H 9.154 9.154 8.143 1.011 RESID 13 (N): HA 4.630 4.630 4.695 -0.065 RESID 13 (N): H 8.024 8.024 8.168 -0.144 RESID 14 (G): H 8.402 8.402 8.184 0.218 RESID 15 (T): HA 4.276 4.276 4.562 -0.286 RESID 15 (T): H 7.864 7.864 7.857 0.007 RESID 16 (V): HA 4.632 4.632 5.038 -0.406 RESID 16 (V): H 8.675 8.675 8.611 0.064 RESID 17 (Y): HA 4.862 4.862 5.027 -0.165 RESID 17 (Y): H 8.641 8.641 9.106 -0.465 RESID 18 (Y): HA 5.278 5.278 5.325 -0.047 RESID 18 (Y): H 9.114 9.114 9.300 -0.186 RESID 19 (F): HA 5.647 5.647 5.208 0.439 RESID 19 (F): H 9.259 9.259 9.449 -0.190 RESID 20 (N): HA 4.375 4.375 4.138 0.237 RESID 20 (N): H 8.139 8.139 8.290 -0.151 RESID 21 (H): HA 4.115 4.115 4.514 -0.399 RESID 21 (H): H 8.143 8.143 8.667 -0.524 RESID 22 (I): HA 3.838 3.838 4.248 -0.410 RESID 22 (I): H 8.372 8.372 7.861 0.511 RESID 23 (T): HA 4.083 4.083 4.292 -0.209 RESID 23 (T): H 7.362 7.362 7.602 -0.240 RESID 24 (N): HA 4.130 4.130 3.407 0.723 RESID 24 (N): H 8.045 8.045 8.546 -0.501 RESID 25 (A): HA 4.470 4.470 4.117 0.353 RESID 25 (A): H 7.088 7.088 7.156 -0.068 RESID 26 (S): HA 6.050 6.050 5.747 0.303 RESID 26 (S): H 8.448 8.448 8.389 0.059 RESID 27 (Q): HA 5.081 5.081 4.786 0.295 RESID 27 (Q): H 9.549 9.549 9.419 0.130 RESID 28 (F): HA 4.828 4.828 4.593 0.235 RESID 28 (F): H 9.067 9.067 8.893 0.174 RESID 29 (E): HA 4.281 4.281 4.275 0.006 RESID 29 (E): H 8.278 8.278 7.965 0.313 RESID 30 (R): HA 2.749 2.749 4.095 -1.346 RESID 30 (R): H 8.603 8.603 8.461 0.142 RESID 31 (P): HA 3.880 3.880 4.518 -0.638 RESID 32 (S): HA 4.300 4.300 4.231 0.069 RESID 32 (S): H 8.254 8.254 8.321 -0.067 N HA C CA CB H RESID 3 (P): ----- 0.082 ----- ----- ----- ----- RESID 4 (P): ----- 0.088 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.304 RESID 6 (W): ----- 0.370 ----- ----- ----- -0.332 RESID 7 (E): ----- 0.012 ----- ----- ----- 0.757 RESID 8 (K): ----- 0.271 ----- ----- ----- 0.539 RESID 9 (R): ----- -0.061 ----- ----- ----- 0.065 RESID 10 (M): ----- 0.126 ----- ----- ----- -0.402 RESID 11 (F): ----- -0.147 ----- ----- ----- -0.259 RESID 12 (A): ----- 0.216 ----- ----- ----- 1.011 RESID 13 (N): ----- -0.065 ----- ----- ----- -0.144 RESID 14 (G): ----- ----- ----- ----- ----- 0.218 RESID 15 (T): ----- -0.286 ----- ----- ----- 0.007 RESID 16 (V): ----- -0.406 ----- ----- ----- 0.064 RESID 17 (Y): ----- -0.165 ----- ----- ----- -0.465 RESID 18 (Y): ----- -0.047 ----- ----- ----- -0.186 RESID 19 (F): ----- 0.439 ----- ----- ----- -0.190 RESID 20 (N): ----- 0.237 ----- ----- ----- -0.151 RESID 21 (H): ----- -0.399 ----- ----- ----- -0.524 RESID 22 (I): ----- -0.410 ----- ----- ----- 0.511 RESID 23 (T): ----- -0.209 ----- ----- ----- -0.240 RESID 24 (N): ----- 0.723 ----- ----- ----- -0.501 RESID 25 (A): ----- 0.353 ----- ----- ----- -0.068 RESID 26 (S): ----- 0.303 ----- ----- ----- 0.059 RESID 27 (Q): ----- 0.295 ----- ----- ----- 0.130 RESID 28 (F): ----- 0.235 ----- ----- ----- 0.174 RESID 29 (E): ----- 0.006 ----- ----- ----- 0.313 RESID 30 (R): ----- -1.346 ----- ----- ----- 0.142 RESID 31 (P): ----- -0.638 ----- ----- ----- ----- RESID 32 (S): ----- 0.069 ----- ----- ----- -0.067 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 33 Average Difference: -0.027 +/- 0.404 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: 0.371 ppm Count: 27 Average Difference: -0.028 +/- 0.377 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.111 0.516 RESID 3 (P): HA 4.864 4.864 4.620 0.243 RESID 4 (P): HA 4.349 4.349 4.347 0.002 RESID 5 (G): H 8.823 8.823 8.478 0.345 RESID 6 (W): HA 5.167 5.167 4.861 0.306 RESID 6 (W): H 7.349 7.349 7.577 -0.228 RESID 7 (E): HA 4.797 4.797 4.795 0.002 RESID 7 (E): H 9.751 9.751 9.131 0.620 RESID 8 (K): HA 4.337 4.337 4.186 0.151 RESID 8 (K): H 8.960 8.960 8.683 0.277 RESID 9 (R): HA 4.398 4.398 4.467 -0.069 RESID 9 (R): H 8.801 8.801 8.786 0.015 RESID 10 (M): HA 5.275 5.275 5.370 -0.095 RESID 10 (M): H 8.068 8.068 8.479 -0.411 RESID 11 (F): HA 4.811 4.811 4.722 0.089 RESID 11 (F): H 9.126 9.126 9.428 -0.302 RESID 12 (A): HA 4.231 4.231 3.982 0.249 RESID 12 (A): H 9.154 9.154 7.868 1.286 RESID 13 (N): HA 4.630 4.630 4.714 -0.084 RESID 13 (N): H 8.024 8.024 8.188 -0.164 RESID 14 (G): H 8.402 8.402 8.328 0.074 RESID 15 (T): HA 4.276 4.276 4.492 -0.216 RESID 15 (T): H 7.864 7.864 7.835 0.029 RESID 16 (V): HA 4.632 4.632 4.990 -0.358 RESID 16 (V): H 8.675 8.675 8.470 0.205 RESID 17 (Y): HA 4.862 4.862 4.893 -0.031 RESID 17 (Y): H 8.641 8.641 9.010 -0.369 RESID 18 (Y): HA 5.278 5.278 5.256 0.022 RESID 18 (Y): H 9.114 9.114 9.272 -0.158 RESID 19 (F): HA 5.647 5.647 5.522 0.125 RESID 19 (F): H 9.259 9.259 9.577 -0.318 RESID 20 (N): HA 4.375 4.375 4.126 0.249 RESID 20 (N): H 8.139 8.139 8.353 -0.214 RESID 21 (H): HA 4.115 4.115 4.461 -0.346 RESID 21 (H): H 8.143 8.143 8.582 -0.439 RESID 22 (I): HA 3.838 3.838 4.120 -0.282 RESID 22 (I): H 8.372 8.372 7.575 0.797 RESID 23 (T): HA 4.083 4.083 4.314 -0.231 RESID 23 (T): H 7.362 7.362 7.506 -0.144 RESID 24 (N): HA 4.130 4.130 3.755 0.375 RESID 24 (N): H 8.045 8.045 8.415 -0.370 RESID 25 (A): HA 4.470 4.470 4.265 0.205 RESID 25 (A): H 7.088 7.088 7.168 -0.080 RESID 26 (S): HA 6.050 6.050 5.861 0.189 RESID 26 (S): H 8.448 8.448 8.388 0.060 RESID 27 (Q): HA 5.081 5.081 4.529 0.552 RESID 27 (Q): H 9.549 9.549 9.363 0.186 RESID 28 (F): HA 4.828 4.828 4.816 0.012 RESID 28 (F): H 9.067 9.067 8.587 0.480 RESID 29 (E): HA 4.281 4.281 4.128 0.153 RESID 29 (E): H 8.278 8.278 7.804 0.474 RESID 30 (R): HA 2.749 2.749 3.674 -0.925 RESID 30 (R): H 8.603 8.603 8.229 0.374 RESID 31 (P): HA 3.880 3.880 4.252 -0.372 RESID 32 (S): HA 4.300 4.300 4.217 0.083 RESID 32 (S): H 8.254 8.254 8.531 -0.277 N HA C CA CB H RESID 3 (P): ----- 0.243 ----- ----- ----- ----- RESID 4 (P): ----- 0.002 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.345 RESID 6 (W): ----- 0.306 ----- ----- ----- -0.228 RESID 7 (E): ----- 0.002 ----- ----- ----- 0.620 RESID 8 (K): ----- 0.151 ----- ----- ----- 0.277 RESID 9 (R): ----- -0.069 ----- ----- ----- 0.015 RESID 10 (M): ----- -0.095 ----- ----- ----- -0.411 RESID 11 (F): ----- 0.089 ----- ----- ----- -0.302 RESID 12 (A): ----- 0.249 ----- ----- ----- 1.286 RESID 13 (N): ----- -0.084 ----- ----- ----- -0.164 RESID 14 (G): ----- ----- ----- ----- ----- 0.074 RESID 15 (T): ----- -0.216 ----- ----- ----- 0.029 RESID 16 (V): ----- -0.358 ----- ----- ----- 0.205 RESID 17 (Y): ----- -0.031 ----- ----- ----- -0.369 RESID 18 (Y): ----- 0.022 ----- ----- ----- -0.158 RESID 19 (F): ----- 0.125 ----- ----- ----- -0.318 RESID 20 (N): ----- 0.249 ----- ----- ----- -0.214 RESID 21 (H): ----- -0.346 ----- ----- ----- -0.439 RESID 22 (I): ----- -0.282 ----- ----- ----- 0.797 RESID 23 (T): ----- -0.231 ----- ----- ----- -0.144 RESID 24 (N): ----- 0.375 ----- ----- ----- -0.370 RESID 25 (A): ----- 0.205 ----- ----- ----- -0.080 RESID 26 (S): ----- 0.189 ----- ----- ----- 0.060 RESID 27 (Q): ----- 0.552 ----- ----- ----- 0.186 RESID 28 (F): ----- 0.012 ----- ----- ----- 0.480 RESID 29 (E): ----- 0.153 ----- ----- ----- 0.474 RESID 30 (R): ----- -0.925 ----- ----- ----- 0.374 RESID 31 (P): ----- -0.372 ----- ----- ----- ----- RESID 32 (S): ----- 0.083 ----- ----- ----- -0.277 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 33 Average Difference: -0.064 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 27 Average Difference: -0.065 +/- 0.417 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.545 0.082 RESID 3 (P): HA 4.864 4.864 4.843 0.021 RESID 4 (P): HA 4.349 4.349 4.289 0.060 RESID 5 (G): H 8.823 8.823 8.524 0.299 RESID 6 (W): HA 5.167 5.167 4.749 0.418 RESID 6 (W): H 7.349 7.349 7.556 -0.207 RESID 7 (E): HA 4.797 4.797 4.734 0.063 RESID 7 (E): H 9.751 9.751 8.963 0.788 RESID 8 (K): HA 4.337 4.337 3.470 0.867 RESID 8 (K): H 8.960 8.960 8.449 0.511 RESID 9 (R): HA 4.398 4.398 4.355 0.043 RESID 9 (R): H 8.801 8.801 8.642 0.159 RESID 10 (M): HA 5.275 5.275 4.934 0.341 RESID 10 (M): H 8.068 8.068 8.483 -0.415 RESID 11 (F): HA 4.811 4.811 4.846 -0.035 RESID 11 (F): H 9.126 9.126 9.409 -0.283 RESID 12 (A): HA 4.231 4.231 3.940 0.291 RESID 12 (A): H 9.154 9.154 8.550 0.604 RESID 13 (N): HA 4.630 4.630 4.532 0.098 RESID 13 (N): H 8.024 8.024 7.334 0.690 RESID 14 (G): H 8.402 8.402 7.988 0.414 RESID 15 (T): HA 4.276 4.276 4.617 -0.341 RESID 15 (T): H 7.864 7.864 8.013 -0.149 RESID 16 (V): HA 4.632 4.632 5.222 -0.590 RESID 16 (V): H 8.675 8.675 8.545 0.130 RESID 17 (Y): HA 4.862 4.862 4.931 -0.069 RESID 17 (Y): H 8.641 8.641 9.095 -0.454 RESID 18 (Y): HA 5.278 5.278 5.079 0.199 RESID 18 (Y): H 9.114 9.114 9.225 -0.111 RESID 19 (F): HA 5.647 5.647 5.433 0.214 RESID 19 (F): H 9.259 9.259 9.270 -0.011 RESID 20 (N): HA 4.375 4.375 4.243 0.132 RESID 20 (N): H 8.139 8.139 8.445 -0.306 RESID 21 (H): HA 4.115 4.115 4.604 -0.489 RESID 21 (H): H 8.143 8.143 8.506 -0.363 RESID 22 (I): HA 3.838 3.838 4.187 -0.349 RESID 22 (I): H 8.372 8.372 7.813 0.559 RESID 23 (T): HA 4.083 4.083 4.268 -0.185 RESID 23 (T): H 7.362 7.362 7.667 -0.305 RESID 24 (N): HA 4.130 4.130 3.440 0.690 RESID 24 (N): H 8.045 8.045 8.293 -0.248 RESID 25 (A): HA 4.470 4.470 4.280 0.190 RESID 25 (A): H 7.088 7.088 7.182 -0.094 RESID 26 (S): HA 6.050 6.050 5.542 0.508 RESID 26 (S): H 8.448 8.448 8.356 0.092 RESID 27 (Q): HA 5.081 5.081 4.727 0.354 RESID 27 (Q): H 9.549 9.549 9.311 0.238 RESID 28 (F): HA 4.828 4.828 4.603 0.225 RESID 28 (F): H 9.067 9.067 8.830 0.237 RESID 29 (E): HA 4.281 4.281 4.146 0.135 RESID 29 (E): H 8.278 8.278 7.919 0.359 RESID 30 (R): HA 2.749 2.749 4.547 -1.798 RESID 30 (R): H 8.603 8.603 8.183 0.420 RESID 31 (P): HA 3.880 3.880 4.578 -0.698 RESID 32 (S): HA 4.300 4.300 4.034 0.266 RESID 32 (S): H 8.254 8.254 8.817 -0.563 N HA C CA CB H RESID 3 (P): ----- 0.021 ----- ----- ----- ----- RESID 4 (P): ----- 0.060 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.299 RESID 6 (W): ----- 0.418 ----- ----- ----- -0.207 RESID 7 (E): ----- 0.063 ----- ----- ----- 0.788 RESID 8 (K): ----- 0.867 ----- ----- ----- 0.511 RESID 9 (R): ----- 0.043 ----- ----- ----- 0.159 RESID 10 (M): ----- 0.341 ----- ----- ----- -0.415 RESID 11 (F): ----- -0.035 ----- ----- ----- -0.283 RESID 12 (A): ----- 0.291 ----- ----- ----- 0.604 RESID 13 (N): ----- 0.098 ----- ----- ----- 0.690 RESID 14 (G): ----- ----- ----- ----- ----- 0.414 RESID 15 (T): ----- -0.341 ----- ----- ----- -0.149 RESID 16 (V): ----- -0.590 ----- ----- ----- 0.130 RESID 17 (Y): ----- -0.069 ----- ----- ----- -0.454 RESID 18 (Y): ----- 0.199 ----- ----- ----- -0.111 RESID 19 (F): ----- 0.214 ----- ----- ----- -0.011 RESID 20 (N): ----- 0.132 ----- ----- ----- -0.306 RESID 21 (H): ----- -0.489 ----- ----- ----- -0.363 RESID 22 (I): ----- -0.349 ----- ----- ----- 0.559 RESID 23 (T): ----- -0.185 ----- ----- ----- -0.305 RESID 24 (N): ----- 0.690 ----- ----- ----- -0.248 RESID 25 (A): ----- 0.190 ----- ----- ----- -0.094 RESID 26 (S): ----- 0.508 ----- ----- ----- 0.092 RESID 27 (Q): ----- 0.354 ----- ----- ----- 0.238 RESID 28 (F): ----- 0.225 ----- ----- ----- 0.237 RESID 29 (E): ----- 0.135 ----- ----- ----- 0.359 RESID 30 (R): ----- -1.798 ----- ----- ----- 0.420 RESID 31 (P): ----- -0.698 ----- ----- ----- ----- RESID 32 (S): ----- 0.266 ----- ----- ----- -0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 33 Average Difference: -0.043 +/- 0.487 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: 0.385 ppm Count: 27 Average Difference: -0.074 +/- 0.385 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.165 0.462 RESID 3 (P): HA 4.864 4.864 4.694 0.170 RESID 4 (P): HA 4.349 4.349 4.279 0.070 RESID 5 (G): H 8.823 8.823 8.527 0.296 RESID 6 (W): HA 5.167 5.167 5.037 0.130 RESID 6 (W): H 7.349 7.349 8.148 -0.799 RESID 7 (E): HA 4.797 4.797 4.837 -0.040 RESID 7 (E): H 9.751 9.751 9.344 0.407 RESID 8 (K): HA 4.337 4.337 3.911 0.426 RESID 8 (K): H 8.960 8.960 8.608 0.352 RESID 9 (R): HA 4.398 4.398 4.435 -0.037 RESID 9 (R): H 8.801 8.801 8.597 0.204 RESID 10 (M): HA 5.275 5.275 5.256 0.019 RESID 10 (M): H 8.068 8.068 8.496 -0.428 RESID 11 (F): HA 4.811 4.811 4.962 -0.151 RESID 11 (F): H 9.126 9.126 9.322 -0.196 RESID 12 (A): HA 4.231 4.231 4.033 0.198 RESID 12 (A): H 9.154 9.154 7.974 1.180 RESID 13 (N): HA 4.630 4.630 4.702 -0.072 RESID 13 (N): H 8.024 8.024 8.256 -0.232 RESID 14 (G): H 8.402 8.402 8.203 0.199 RESID 15 (T): HA 4.276 4.276 4.412 -0.136 RESID 15 (T): H 7.864 7.864 7.727 0.137 RESID 16 (V): HA 4.632 4.632 4.962 -0.330 RESID 16 (V): H 8.675 8.675 8.441 0.234 RESID 17 (Y): HA 4.862 4.862 4.681 0.181 RESID 17 (Y): H 8.641 8.641 8.953 -0.312 RESID 18 (Y): HA 5.278 5.278 5.362 -0.084 RESID 18 (Y): H 9.114 9.114 9.390 -0.276 RESID 19 (F): HA 5.647 5.647 5.488 0.159 RESID 19 (F): H 9.259 9.259 9.588 -0.329 RESID 20 (N): HA 4.375 4.375 4.275 0.100 RESID 20 (N): H 8.139 8.139 8.215 -0.076 RESID 21 (H): HA 4.115 4.115 4.581 -0.466 RESID 21 (H): H 8.143 8.143 8.643 -0.500 RESID 22 (I): HA 3.838 3.838 4.140 -0.302 RESID 22 (I): H 8.372 8.372 7.580 0.792 RESID 23 (T): HA 4.083 4.083 4.268 -0.185 RESID 23 (T): H 7.362 7.362 7.547 -0.185 RESID 24 (N): HA 4.130 4.130 3.756 0.374 RESID 24 (N): H 8.045 8.045 8.344 -0.299 RESID 25 (A): HA 4.470 4.470 4.286 0.184 RESID 25 (A): H 7.088 7.088 7.232 -0.144 RESID 26 (S): HA 6.050 6.050 5.919 0.131 RESID 26 (S): H 8.448 8.448 8.573 -0.125 RESID 27 (Q): HA 5.081 5.081 4.889 0.192 RESID 27 (Q): H 9.549 9.549 9.573 -0.024 RESID 28 (F): HA 4.828 4.828 4.596 0.232 RESID 28 (F): H 9.067 9.067 9.001 0.066 RESID 29 (E): HA 4.281 4.281 4.316 -0.035 RESID 29 (E): H 8.278 8.278 8.214 0.064 RESID 30 (R): HA 2.749 2.749 4.293 -1.544 RESID 30 (R): H 8.603 8.603 8.455 0.148 RESID 31 (P): HA 3.880 3.880 4.448 -0.568 RESID 32 (S): HA 4.300 4.300 4.321 -0.021 RESID 32 (S): H 8.254 8.254 8.402 -0.148 N HA C CA CB H RESID 3 (P): ----- 0.170 ----- ----- ----- ----- RESID 4 (P): ----- 0.070 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.296 RESID 6 (W): ----- 0.130 ----- ----- ----- -0.799 RESID 7 (E): ----- -0.040 ----- ----- ----- 0.407 RESID 8 (K): ----- 0.426 ----- ----- ----- 0.352 RESID 9 (R): ----- -0.037 ----- ----- ----- 0.204 RESID 10 (M): ----- 0.019 ----- ----- ----- -0.428 RESID 11 (F): ----- -0.151 ----- ----- ----- -0.196 RESID 12 (A): ----- 0.198 ----- ----- ----- 1.180 RESID 13 (N): ----- -0.072 ----- ----- ----- -0.232 RESID 14 (G): ----- ----- ----- ----- ----- 0.199 RESID 15 (T): ----- -0.136 ----- ----- ----- 0.137 RESID 16 (V): ----- -0.330 ----- ----- ----- 0.234 RESID 17 (Y): ----- 0.181 ----- ----- ----- -0.312 RESID 18 (Y): ----- -0.084 ----- ----- ----- -0.276 RESID 19 (F): ----- 0.159 ----- ----- ----- -0.329 RESID 20 (N): ----- 0.100 ----- ----- ----- -0.076 RESID 21 (H): ----- -0.466 ----- ----- ----- -0.500 RESID 22 (I): ----- -0.302 ----- ----- ----- 0.792 RESID 23 (T): ----- -0.185 ----- ----- ----- -0.185 RESID 24 (N): ----- 0.374 ----- ----- ----- -0.299 RESID 25 (A): ----- 0.184 ----- ----- ----- -0.144 RESID 26 (S): ----- 0.131 ----- ----- ----- -0.125 RESID 27 (Q): ----- 0.192 ----- ----- ----- -0.024 RESID 28 (F): ----- 0.232 ----- ----- ----- 0.066 RESID 29 (E): ----- -0.035 ----- ----- ----- 0.064 RESID 30 (R): ----- -1.544 ----- ----- ----- 0.148 RESID 31 (P): ----- -0.568 ----- ----- ----- ----- RESID 32 (S): ----- -0.021 ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 33 Average Difference: -0.022 +/- 0.402 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: 0.395 ppm Count: 27 Average Difference: -0.000 +/- 0.403 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.525 0.102 RESID 3 (P): HA 4.864 4.864 4.521 0.343 RESID 4 (P): HA 4.349 4.349 4.085 0.264 RESID 5 (G): H 8.823 8.823 8.634 0.189 RESID 6 (W): HA 5.167 5.167 4.483 0.684 RESID 6 (W): H 7.349 7.349 8.331 -0.982 RESID 7 (E): HA 4.797 4.797 4.620 0.177 RESID 7 (E): H 9.751 9.751 8.921 0.830 RESID 8 (K): HA 4.337 4.337 3.696 0.641 RESID 8 (K): H 8.960 8.960 8.643 0.317 RESID 9 (R): HA 4.398 4.398 4.424 -0.026 RESID 9 (R): H 8.801 8.801 8.654 0.147 RESID 10 (M): HA 5.275 5.275 4.915 0.360 RESID 10 (M): H 8.068 8.068 8.563 -0.495 RESID 11 (F): HA 4.811 4.811 4.866 -0.055 RESID 11 (F): H 9.126 9.126 9.375 -0.249 RESID 12 (A): HA 4.231 4.231 3.959 0.272 RESID 12 (A): H 9.154 9.154 8.495 0.659 RESID 13 (N): HA 4.630 4.630 4.587 0.043 RESID 13 (N): H 8.024 8.024 7.636 0.388 RESID 14 (G): H 8.402 8.402 8.041 0.361 RESID 15 (T): HA 4.276 4.276 4.575 -0.299 RESID 15 (T): H 7.864 7.864 8.056 -0.192 RESID 16 (V): HA 4.632 4.632 5.132 -0.500 RESID 16 (V): H 8.675 8.675 8.529 0.146 RESID 17 (Y): HA 4.862 4.862 4.957 -0.095 RESID 17 (Y): H 8.641 8.641 9.031 -0.390 RESID 18 (Y): HA 5.278 5.278 5.261 0.017 RESID 18 (Y): H 9.114 9.114 9.209 -0.095 RESID 19 (F): HA 5.647 5.647 5.510 0.137 RESID 19 (F): H 9.259 9.259 9.327 -0.068 RESID 20 (N): HA 4.375 4.375 4.369 0.006 RESID 20 (N): H 8.139 8.139 8.415 -0.276 RESID 21 (H): HA 4.115 4.115 4.428 -0.313 RESID 21 (H): H 8.143 8.143 8.774 -0.631 RESID 22 (I): HA 3.838 3.838 4.127 -0.289 RESID 22 (I): H 8.372 8.372 7.900 0.472 RESID 23 (T): HA 4.083 4.083 4.322 -0.239 RESID 23 (T): H 7.362 7.362 7.663 -0.301 RESID 24 (N): HA 4.130 4.130 3.621 0.509 RESID 24 (N): H 8.045 8.045 8.156 -0.111 RESID 25 (A): HA 4.470 4.470 4.221 0.249 RESID 25 (A): H 7.088 7.088 7.304 -0.216 RESID 26 (S): HA 6.050 6.050 5.906 0.144 RESID 26 (S): H 8.448 8.448 8.463 -0.015 RESID 27 (Q): HA 5.081 5.081 4.622 0.459 RESID 27 (Q): H 9.549 9.549 9.110 0.439 RESID 28 (F): HA 4.828 4.828 4.631 0.197 RESID 28 (F): H 9.067 9.067 8.872 0.195 RESID 29 (E): HA 4.281 4.281 4.195 0.086 RESID 29 (E): H 8.278 8.278 8.230 0.048 RESID 30 (R): HA 2.749 2.749 3.415 -0.666 RESID 30 (R): H 8.603 8.603 8.373 0.230 RESID 31 (P): HA 3.880 3.880 4.241 -0.361 RESID 32 (S): HA 4.300 4.300 4.004 0.296 RESID 32 (S): H 8.254 8.254 8.683 -0.429 N HA C CA CB H RESID 3 (P): ----- 0.343 ----- ----- ----- ----- RESID 4 (P): ----- 0.264 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.189 RESID 6 (W): ----- 0.684 ----- ----- ----- -0.982 RESID 7 (E): ----- 0.177 ----- ----- ----- 0.830 RESID 8 (K): ----- 0.641 ----- ----- ----- 0.317 RESID 9 (R): ----- -0.026 ----- ----- ----- 0.147 RESID 10 (M): ----- 0.360 ----- ----- ----- -0.495 RESID 11 (F): ----- -0.055 ----- ----- ----- -0.249 RESID 12 (A): ----- 0.272 ----- ----- ----- 0.659 RESID 13 (N): ----- 0.043 ----- ----- ----- 0.388 RESID 14 (G): ----- ----- ----- ----- ----- 0.361 RESID 15 (T): ----- -0.299 ----- ----- ----- -0.192 RESID 16 (V): ----- -0.500 ----- ----- ----- 0.146 RESID 17 (Y): ----- -0.095 ----- ----- ----- -0.390 RESID 18 (Y): ----- 0.017 ----- ----- ----- -0.095 RESID 19 (F): ----- 0.137 ----- ----- ----- -0.068 RESID 20 (N): ----- 0.006 ----- ----- ----- -0.276 RESID 21 (H): ----- -0.313 ----- ----- ----- -0.631 RESID 22 (I): ----- -0.289 ----- ----- ----- 0.472 RESID 23 (T): ----- -0.239 ----- ----- ----- -0.301 RESID 24 (N): ----- 0.509 ----- ----- ----- -0.111 RESID 25 (A): ----- 0.249 ----- ----- ----- -0.216 RESID 26 (S): ----- 0.144 ----- ----- ----- -0.015 RESID 27 (Q): ----- 0.459 ----- ----- ----- 0.439 RESID 28 (F): ----- 0.197 ----- ----- ----- 0.195 RESID 29 (E): ----- 0.086 ----- ----- ----- 0.048 RESID 30 (R): ----- -0.666 ----- ----- ----- 0.230 RESID 31 (P): ----- -0.361 ----- ----- ----- ----- RESID 32 (S): ----- 0.296 ----- ----- ----- -0.429 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 33 Average Difference: -0.086 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 27 Average Difference: 0.001 +/- 0.410 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.163 0.464 RESID 3 (P): HA 4.864 4.864 4.526 0.338 RESID 4 (P): HA 4.349 4.349 4.412 -0.063 RESID 5 (G): H 8.823 8.823 8.533 0.290 RESID 6 (W): HA 5.167 5.167 4.983 0.184 RESID 6 (W): H 7.349 7.349 7.610 -0.261 RESID 7 (E): HA 4.797 4.797 4.822 -0.025 RESID 7 (E): H 9.751 9.751 8.927 0.824 RESID 8 (K): HA 4.337 4.337 4.552 -0.215 RESID 8 (K): H 8.960 8.960 8.541 0.419 RESID 9 (R): HA 4.398 4.398 4.346 0.052 RESID 9 (R): H 8.801 8.801 8.661 0.140 RESID 10 (M): HA 5.275 5.275 5.123 0.151 RESID 10 (M): H 8.068 8.068 8.319 -0.251 RESID 11 (F): HA 4.811 4.811 4.826 -0.015 RESID 11 (F): H 9.126 9.126 9.218 -0.092 RESID 12 (A): HA 4.231 4.231 4.107 0.124 RESID 12 (A): H 9.154 9.154 8.895 0.259 RESID 13 (N): HA 4.630 4.630 4.642 -0.012 RESID 13 (N): H 8.024 8.024 8.013 0.011 RESID 14 (G): H 8.402 8.402 8.228 0.174 RESID 15 (T): HA 4.276 4.276 4.594 -0.318 RESID 15 (T): H 7.864 7.864 7.875 -0.011 RESID 16 (V): HA 4.632 4.632 4.772 -0.140 RESID 16 (V): H 8.675 8.675 8.545 0.130 RESID 17 (Y): HA 4.862 4.862 5.356 -0.494 RESID 17 (Y): H 8.641 8.641 8.605 0.036 RESID 18 (Y): HA 5.278 5.278 5.410 -0.132 RESID 18 (Y): H 9.114 9.114 9.224 -0.110 RESID 19 (F): HA 5.647 5.647 5.005 0.642 RESID 19 (F): H 9.259 9.259 9.414 -0.155 RESID 20 (N): HA 4.375 4.375 3.953 0.422 RESID 20 (N): H 8.139 8.139 8.182 -0.043 RESID 21 (H): HA 4.115 4.115 4.426 -0.311 RESID 21 (H): H 8.143 8.143 8.570 -0.427 RESID 22 (I): HA 3.838 3.838 4.184 -0.346 RESID 22 (I): H 8.372 8.372 7.635 0.737 RESID 23 (T): HA 4.083 4.083 4.329 -0.246 RESID 23 (T): H 7.362 7.362 7.509 -0.147 RESID 24 (N): HA 4.130 4.130 3.495 0.635 RESID 24 (N): H 8.045 8.045 8.537 -0.492 RESID 25 (A): HA 4.470 4.470 4.108 0.362 RESID 25 (A): H 7.088 7.088 7.194 -0.106 RESID 26 (S): HA 6.050 6.050 5.597 0.453 RESID 26 (S): H 8.448 8.448 8.411 0.037 RESID 27 (Q): HA 5.081 5.081 4.621 0.460 RESID 27 (Q): H 9.549 9.549 9.257 0.292 RESID 28 (F): HA 4.828 4.828 4.782 0.046 RESID 28 (F): H 9.067 9.067 8.795 0.272 RESID 29 (E): HA 4.281 4.281 4.184 0.097 RESID 29 (E): H 8.278 8.278 8.328 -0.050 RESID 30 (R): HA 2.749 2.749 3.495 -0.746 RESID 30 (R): H 8.603 8.603 7.928 0.675 RESID 31 (P): HA 3.880 3.880 4.060 -0.180 RESID 32 (S): HA 4.300 4.300 4.316 -0.016 RESID 32 (S): H 8.254 8.254 8.329 -0.075 N HA C CA CB H RESID 3 (P): ----- 0.338 ----- ----- ----- ----- RESID 4 (P): ----- -0.063 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.290 RESID 6 (W): ----- 0.184 ----- ----- ----- -0.261 RESID 7 (E): ----- -0.025 ----- ----- ----- 0.824 RESID 8 (K): ----- -0.215 ----- ----- ----- 0.419 RESID 9 (R): ----- 0.052 ----- ----- ----- 0.140 RESID 10 (M): ----- 0.151 ----- ----- ----- -0.251 RESID 11 (F): ----- -0.015 ----- ----- ----- -0.092 RESID 12 (A): ----- 0.124 ----- ----- ----- 0.259 RESID 13 (N): ----- -0.012 ----- ----- ----- 0.011 RESID 14 (G): ----- ----- ----- ----- ----- 0.174 RESID 15 (T): ----- -0.318 ----- ----- ----- -0.011 RESID 16 (V): ----- -0.140 ----- ----- ----- 0.130 RESID 17 (Y): ----- -0.494 ----- ----- ----- 0.036 RESID 18 (Y): ----- -0.132 ----- ----- ----- -0.110 RESID 19 (F): ----- 0.642 ----- ----- ----- -0.155 RESID 20 (N): ----- 0.422 ----- ----- ----- -0.043 RESID 21 (H): ----- -0.311 ----- ----- ----- -0.427 RESID 22 (I): ----- -0.346 ----- ----- ----- 0.737 RESID 23 (T): ----- -0.246 ----- ----- ----- -0.147 RESID 24 (N): ----- 0.635 ----- ----- ----- -0.492 RESID 25 (A): ----- 0.362 ----- ----- ----- -0.106 RESID 26 (S): ----- 0.453 ----- ----- ----- 0.037 RESID 27 (Q): ----- 0.460 ----- ----- ----- 0.292 RESID 28 (F): ----- 0.046 ----- ----- ----- 0.272 RESID 29 (E): ----- 0.097 ----- ----- ----- -0.050 RESID 30 (R): ----- -0.746 ----- ----- ----- 0.675 RESID 31 (P): ----- -0.180 ----- ----- ----- ----- RESID 32 (S): ----- -0.016 ----- ----- ----- -0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 33 Average Difference: -0.076 +/- 0.349 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: 0.326 ppm Count: 27 Average Difference: -0.077 +/- 0.323 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.098 0.529 RESID 3 (P): HA 4.864 4.864 4.683 0.181 RESID 4 (P): HA 4.349 4.349 4.355 -0.006 RESID 5 (G): H 8.823 8.823 8.546 0.277 RESID 6 (W): HA 5.167 5.167 4.563 0.604 RESID 6 (W): H 7.349 7.349 7.634 -0.285 RESID 7 (E): HA 4.797 4.797 4.826 -0.029 RESID 7 (E): H 9.751 9.751 8.982 0.769 RESID 8 (K): HA 4.337 4.337 4.252 0.085 RESID 8 (K): H 8.960 8.960 8.672 0.288 RESID 9 (R): HA 4.398 4.398 4.476 -0.078 RESID 9 (R): H 8.801 8.801 8.580 0.221 RESID 10 (M): HA 5.275 5.275 4.610 0.665 RESID 10 (M): H 8.068 8.068 8.526 -0.458 RESID 11 (F): HA 4.811 4.811 4.951 -0.140 RESID 11 (F): H 9.126 9.126 9.385 -0.259 RESID 12 (A): HA 4.231 4.231 3.952 0.279 RESID 12 (A): H 9.154 9.154 8.476 0.678 RESID 13 (N): HA 4.630 4.630 4.572 0.058 RESID 13 (N): H 8.024 8.024 7.515 0.509 RESID 14 (G): H 8.402 8.402 7.979 0.423 RESID 15 (T): HA 4.276 4.276 4.641 -0.365 RESID 15 (T): H 7.864 7.864 8.013 -0.149 RESID 16 (V): HA 4.632 4.632 5.081 -0.449 RESID 16 (V): H 8.675 8.675 8.574 0.101 RESID 17 (Y): HA 4.862 4.862 4.913 -0.051 RESID 17 (Y): H 8.641 8.641 8.951 -0.310 RESID 18 (Y): HA 5.278 5.278 5.066 0.212 RESID 18 (Y): H 9.114 9.114 9.239 -0.125 RESID 19 (F): HA 5.647 5.647 5.324 0.323 RESID 19 (F): H 9.259 9.259 9.419 -0.160 RESID 20 (N): HA 4.375 4.375 4.112 0.263 RESID 20 (N): H 8.139 8.139 8.216 -0.077 RESID 21 (H): HA 4.115 4.115 4.545 -0.430 RESID 21 (H): H 8.143 8.143 8.709 -0.566 RESID 22 (I): HA 3.838 3.838 4.244 -0.406 RESID 22 (I): H 8.372 8.372 7.855 0.517 RESID 23 (T): HA 4.083 4.083 4.313 -0.230 RESID 23 (T): H 7.362 7.362 7.632 -0.270 RESID 24 (N): HA 4.130 4.130 3.485 0.645 RESID 24 (N): H 8.045 8.045 8.431 -0.386 RESID 25 (A): HA 4.470 4.470 4.244 0.226 RESID 25 (A): H 7.088 7.088 7.349 -0.261 RESID 26 (S): HA 6.050 6.050 5.748 0.302 RESID 26 (S): H 8.448 8.448 8.504 -0.056 RESID 27 (Q): HA 5.081 5.081 4.689 0.392 RESID 27 (Q): H 9.549 9.549 9.231 0.318 RESID 28 (F): HA 4.828 4.828 4.731 0.097 RESID 28 (F): H 9.067 9.067 8.805 0.262 RESID 29 (E): HA 4.281 4.281 4.354 -0.073 RESID 29 (E): H 8.278 8.278 8.064 0.214 RESID 30 (R): HA 2.749 2.749 3.575 -0.826 RESID 30 (R): H 8.603 8.603 8.159 0.444 RESID 31 (P): HA 3.880 3.880 4.138 -0.258 RESID 32 (S): HA 4.300 4.300 4.329 -0.029 RESID 32 (S): H 8.254 8.254 8.023 0.231 N HA C CA CB H RESID 3 (P): ----- 0.181 ----- ----- ----- ----- RESID 4 (P): ----- -0.006 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.277 RESID 6 (W): ----- 0.604 ----- ----- ----- -0.285 RESID 7 (E): ----- -0.029 ----- ----- ----- 0.769 RESID 8 (K): ----- 0.085 ----- ----- ----- 0.288 RESID 9 (R): ----- -0.078 ----- ----- ----- 0.221 RESID 10 (M): ----- 0.665 ----- ----- ----- -0.458 RESID 11 (F): ----- -0.140 ----- ----- ----- -0.259 RESID 12 (A): ----- 0.279 ----- ----- ----- 0.678 RESID 13 (N): ----- 0.058 ----- ----- ----- 0.509 RESID 14 (G): ----- ----- ----- ----- ----- 0.423 RESID 15 (T): ----- -0.365 ----- ----- ----- -0.149 RESID 16 (V): ----- -0.449 ----- ----- ----- 0.101 RESID 17 (Y): ----- -0.051 ----- ----- ----- -0.310 RESID 18 (Y): ----- 0.212 ----- ----- ----- -0.125 RESID 19 (F): ----- 0.323 ----- ----- ----- -0.160 RESID 20 (N): ----- 0.263 ----- ----- ----- -0.077 RESID 21 (H): ----- -0.430 ----- ----- ----- -0.566 RESID 22 (I): ----- -0.406 ----- ----- ----- 0.517 RESID 23 (T): ----- -0.230 ----- ----- ----- -0.270 RESID 24 (N): ----- 0.645 ----- ----- ----- -0.386 RESID 25 (A): ----- 0.226 ----- ----- ----- -0.261 RESID 26 (S): ----- 0.302 ----- ----- ----- -0.056 RESID 27 (Q): ----- 0.392 ----- ----- ----- 0.318 RESID 28 (F): ----- 0.097 ----- ----- ----- 0.262 RESID 29 (E): ----- -0.073 ----- ----- ----- 0.214 RESID 30 (R): ----- -0.826 ----- ----- ----- 0.444 RESID 31 (P): ----- -0.258 ----- ----- ----- ----- RESID 32 (S): ----- -0.029 ----- ----- ----- 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 33 Average Difference: -0.082 +/- 0.365 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: 0.364 ppm Count: 27 Average Difference: -0.070 +/- 0.364 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.464 0.163 RESID 3 (P): HA 4.864 4.864 4.843 0.021 RESID 4 (P): HA 4.349 4.349 4.266 0.083 RESID 5 (G): H 8.823 8.823 8.499 0.324 RESID 6 (W): HA 5.167 5.167 4.785 0.382 RESID 6 (W): H 7.349 7.349 7.563 -0.214 RESID 7 (E): HA 4.797 4.797 4.809 -0.012 RESID 7 (E): H 9.751 9.751 9.105 0.646 RESID 8 (K): HA 4.337 4.337 3.382 0.955 RESID 8 (K): H 8.960 8.960 8.586 0.374 RESID 9 (R): HA 4.398 4.398 4.428 -0.030 RESID 9 (R): H 8.801 8.801 8.507 0.294 RESID 10 (M): HA 5.275 5.275 4.914 0.361 RESID 10 (M): H 8.068 8.068 8.444 -0.376 RESID 11 (F): HA 4.811 4.811 4.851 -0.040 RESID 11 (F): H 9.126 9.126 9.307 -0.181 RESID 12 (A): HA 4.231 4.231 3.941 0.290 RESID 12 (A): H 9.154 9.154 8.616 0.538 RESID 13 (N): HA 4.630 4.630 4.543 0.087 RESID 13 (N): H 8.024 8.024 7.621 0.403 RESID 14 (G): H 8.402 8.402 7.976 0.426 RESID 15 (T): HA 4.276 4.276 4.616 -0.340 RESID 15 (T): H 7.864 7.864 7.965 -0.101 RESID 16 (V): HA 4.632 4.632 5.098 -0.466 RESID 16 (V): H 8.675 8.675 8.614 0.061 RESID 17 (Y): HA 4.862 4.862 4.699 0.163 RESID 17 (Y): H 8.641 8.641 8.921 -0.280 RESID 18 (Y): HA 5.278 5.278 5.124 0.154 RESID 18 (Y): H 9.114 9.114 9.211 -0.097 RESID 19 (F): HA 5.647 5.647 5.371 0.276 RESID 19 (F): H 9.259 9.259 9.435 -0.176 RESID 20 (N): HA 4.375 4.375 4.310 0.065 RESID 20 (N): H 8.139 8.139 8.223 -0.084 RESID 21 (H): HA 4.115 4.115 4.624 -0.509 RESID 21 (H): H 8.143 8.143 8.592 -0.449 RESID 22 (I): HA 3.838 3.838 4.215 -0.377 RESID 22 (I): H 8.372 8.372 7.852 0.520 RESID 23 (T): HA 4.083 4.083 4.261 -0.178 RESID 23 (T): H 7.362 7.362 7.609 -0.247 RESID 24 (N): HA 4.130 4.130 3.549 0.581 RESID 24 (N): H 8.045 8.045 8.352 -0.307 RESID 25 (A): HA 4.470 4.470 4.257 0.213 RESID 25 (A): H 7.088 7.088 7.190 -0.102 RESID 26 (S): HA 6.050 6.050 5.601 0.449 RESID 26 (S): H 8.448 8.448 8.435 0.013 RESID 27 (Q): HA 5.081 5.081 4.900 0.181 RESID 27 (Q): H 9.549 9.549 9.558 -0.009 RESID 28 (F): HA 4.828 4.828 4.643 0.185 RESID 28 (F): H 9.067 9.067 8.948 0.119 RESID 29 (E): HA 4.281 4.281 4.183 0.098 RESID 29 (E): H 8.278 8.278 8.124 0.154 RESID 30 (R): HA 2.749 2.749 4.279 -1.530 RESID 30 (R): H 8.603 8.603 8.224 0.379 RESID 31 (P): HA 3.880 3.880 4.052 -0.172 RESID 32 (S): HA 4.300 4.300 4.261 0.039 RESID 32 (S): H 8.254 8.254 7.767 0.487 N HA C CA CB H RESID 3 (P): ----- 0.021 ----- ----- ----- ----- RESID 4 (P): ----- 0.083 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.324 RESID 6 (W): ----- 0.382 ----- ----- ----- -0.214 RESID 7 (E): ----- -0.012 ----- ----- ----- 0.646 RESID 8 (K): ----- 0.955 ----- ----- ----- 0.374 RESID 9 (R): ----- -0.030 ----- ----- ----- 0.294 RESID 10 (M): ----- 0.361 ----- ----- ----- -0.376 RESID 11 (F): ----- -0.040 ----- ----- ----- -0.181 RESID 12 (A): ----- 0.290 ----- ----- ----- 0.538 RESID 13 (N): ----- 0.087 ----- ----- ----- 0.403 RESID 14 (G): ----- ----- ----- ----- ----- 0.426 RESID 15 (T): ----- -0.340 ----- ----- ----- -0.101 RESID 16 (V): ----- -0.466 ----- ----- ----- 0.061 RESID 17 (Y): ----- 0.163 ----- ----- ----- -0.280 RESID 18 (Y): ----- 0.154 ----- ----- ----- -0.097 RESID 19 (F): ----- 0.276 ----- ----- ----- -0.176 RESID 20 (N): ----- 0.065 ----- ----- ----- -0.084 RESID 21 (H): ----- -0.509 ----- ----- ----- -0.449 RESID 22 (I): ----- -0.377 ----- ----- ----- 0.520 RESID 23 (T): ----- -0.178 ----- ----- ----- -0.247 RESID 24 (N): ----- 0.581 ----- ----- ----- -0.307 RESID 25 (A): ----- 0.213 ----- ----- ----- -0.102 RESID 26 (S): ----- 0.449 ----- ----- ----- 0.013 RESID 27 (Q): ----- 0.181 ----- ----- ----- -0.009 RESID 28 (F): ----- 0.185 ----- ----- ----- 0.119 RESID 29 (E): ----- 0.098 ----- ----- ----- 0.154 RESID 30 (R): ----- -1.530 ----- ----- ----- 0.379 RESID 31 (P): ----- -0.172 ----- ----- ----- ----- RESID 32 (S): ----- 0.039 ----- ----- ----- 0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 33 Average Difference: -0.060 +/- 0.431 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: 0.322 ppm Count: 27 Average Difference: -0.078 +/- 0.318 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.658 -0.031 RESID 3 (P): HA 4.864 4.864 4.714 0.150 RESID 4 (P): HA 4.349 4.349 4.336 0.013 RESID 5 (G): H 8.823 8.823 8.636 0.187 RESID 6 (W): HA 5.167 5.167 4.645 0.522 RESID 6 (W): H 7.349 7.349 7.880 -0.531 RESID 7 (E): HA 4.797 4.797 4.595 0.202 RESID 7 (E): H 9.751 9.751 8.998 0.753 RESID 8 (K): HA 4.337 4.337 3.524 0.813 RESID 8 (K): H 8.960 8.960 8.331 0.629 RESID 9 (R): HA 4.398 4.398 4.370 0.028 RESID 9 (R): H 8.801 8.801 8.808 -0.007 RESID 10 (M): HA 5.275 5.275 4.993 0.282 RESID 10 (M): H 8.068 8.068 8.464 -0.396 RESID 11 (F): HA 4.811 4.811 4.903 -0.092 RESID 11 (F): H 9.126 9.126 9.517 -0.391 RESID 12 (A): HA 4.231 4.231 3.871 0.360 RESID 12 (A): H 9.154 9.154 8.428 0.726 RESID 13 (N): HA 4.630 4.630 4.632 -0.002 RESID 13 (N): H 8.024 8.024 7.577 0.447 RESID 14 (G): H 8.402 8.402 8.197 0.205 RESID 15 (T): HA 4.276 4.276 4.445 -0.169 RESID 15 (T): H 7.864 7.864 7.832 0.032 RESID 16 (V): HA 4.632 4.632 5.026 -0.394 RESID 16 (V): H 8.675 8.675 8.573 0.102 RESID 17 (Y): HA 4.862 4.862 5.413 -0.551 RESID 17 (Y): H 8.641 8.641 9.153 -0.512 RESID 18 (Y): HA 5.278 5.278 5.175 0.103 RESID 18 (Y): H 9.114 9.114 9.114 -0.000 RESID 19 (F): HA 5.647 5.647 5.403 0.244 RESID 19 (F): H 9.259 9.259 9.439 -0.180 RESID 20 (N): HA 4.375 4.375 4.192 0.183 RESID 20 (N): H 8.139 8.139 8.248 -0.109 RESID 21 (H): HA 4.115 4.115 4.425 -0.310 RESID 21 (H): H 8.143 8.143 8.742 -0.599 RESID 22 (I): HA 3.838 3.838 4.144 -0.306 RESID 22 (I): H 8.372 8.372 7.823 0.549 RESID 23 (T): HA 4.083 4.083 4.330 -0.247 RESID 23 (T): H 7.362 7.362 7.844 -0.482 RESID 24 (N): HA 4.130 4.130 3.584 0.546 RESID 24 (N): H 8.045 8.045 8.022 0.023 RESID 25 (A): HA 4.470 4.470 4.235 0.235 RESID 25 (A): H 7.088 7.088 7.382 -0.294 RESID 26 (S): HA 6.050 6.050 5.589 0.461 RESID 26 (S): H 8.448 8.448 8.457 -0.009 RESID 27 (Q): HA 5.081 5.081 4.855 0.226 RESID 27 (Q): H 9.549 9.549 9.659 -0.110 RESID 28 (F): HA 4.828 4.828 4.566 0.262 RESID 28 (F): H 9.067 9.067 9.082 -0.015 RESID 29 (E): HA 4.281 4.281 4.435 -0.154 RESID 29 (E): H 8.278 8.278 8.696 -0.418 RESID 30 (R): HA 2.749 2.749 4.586 -1.837 RESID 30 (R): H 8.603 8.603 8.497 0.106 RESID 31 (P): HA 3.880 3.880 4.566 -0.686 RESID 32 (S): HA 4.300 4.300 4.395 -0.095 RESID 32 (S): H 8.254 8.254 8.317 -0.063 N HA C CA CB H RESID 3 (P): ----- 0.150 ----- ----- ----- ----- RESID 4 (P): ----- 0.013 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.187 RESID 6 (W): ----- 0.522 ----- ----- ----- -0.531 RESID 7 (E): ----- 0.202 ----- ----- ----- 0.753 RESID 8 (K): ----- 0.813 ----- ----- ----- 0.629 RESID 9 (R): ----- 0.028 ----- ----- ----- -0.007 RESID 10 (M): ----- 0.282 ----- ----- ----- -0.396 RESID 11 (F): ----- -0.092 ----- ----- ----- -0.391 RESID 12 (A): ----- 0.360 ----- ----- ----- 0.726 RESID 13 (N): ----- -0.002 ----- ----- ----- 0.447 RESID 14 (G): ----- ----- ----- ----- ----- 0.205 RESID 15 (T): ----- -0.169 ----- ----- ----- 0.032 RESID 16 (V): ----- -0.394 ----- ----- ----- 0.102 RESID 17 (Y): ----- -0.551 ----- ----- ----- -0.512 RESID 18 (Y): ----- 0.103 ----- ----- ----- -0.000 RESID 19 (F): ----- 0.244 ----- ----- ----- -0.180 RESID 20 (N): ----- 0.183 ----- ----- ----- -0.109 RESID 21 (H): ----- -0.310 ----- ----- ----- -0.599 RESID 22 (I): ----- -0.306 ----- ----- ----- 0.549 RESID 23 (T): ----- -0.247 ----- ----- ----- -0.482 RESID 24 (N): ----- 0.546 ----- ----- ----- 0.023 RESID 25 (A): ----- 0.235 ----- ----- ----- -0.294 RESID 26 (S): ----- 0.461 ----- ----- ----- -0.009 RESID 27 (Q): ----- 0.226 ----- ----- ----- -0.110 RESID 28 (F): ----- 0.262 ----- ----- ----- -0.015 RESID 29 (E): ----- -0.154 ----- ----- ----- -0.418 RESID 30 (R): ----- -1.837 ----- ----- ----- 0.106 RESID 31 (P): ----- -0.686 ----- ----- ----- ----- RESID 32 (S): ----- -0.095 ----- ----- ----- -0.063 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 33 Average Difference: -0.033 +/- 0.480 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: 0.378 ppm Count: 27 Average Difference: 0.013 +/- 0.385 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.282 0.345 RESID 3 (P): HA 4.864 4.864 4.761 0.103 RESID 4 (P): HA 4.349 4.349 4.248 0.101 RESID 5 (G): H 8.823 8.823 8.447 0.376 RESID 6 (W): HA 5.167 5.167 4.795 0.372 RESID 6 (W): H 7.349 7.349 7.907 -0.558 RESID 7 (E): HA 4.797 4.797 4.888 -0.091 RESID 7 (E): H 9.751 9.751 9.247 0.504 RESID 8 (K): HA 4.337 4.337 3.701 0.636 RESID 8 (K): H 8.960 8.960 8.594 0.366 RESID 9 (R): HA 4.398 4.398 4.325 0.072 RESID 9 (R): H 8.801 8.801 8.616 0.185 RESID 10 (M): HA 5.275 5.275 5.082 0.193 RESID 10 (M): H 8.068 8.068 8.204 -0.136 RESID 11 (F): HA 4.811 4.811 4.780 0.031 RESID 11 (F): H 9.126 9.126 9.155 -0.029 RESID 12 (A): HA 4.231 4.231 4.082 0.149 RESID 12 (A): H 9.154 9.154 8.740 0.414 RESID 13 (N): HA 4.630 4.630 4.709 -0.079 RESID 13 (N): H 8.024 8.024 7.960 0.064 RESID 14 (G): H 8.402 8.402 8.443 -0.041 RESID 15 (T): HA 4.276 4.276 4.595 -0.319 RESID 15 (T): H 7.864 7.864 7.978 -0.114 RESID 16 (V): HA 4.632 4.632 4.701 -0.069 RESID 16 (V): H 8.675 8.675 8.874 -0.199 RESID 17 (Y): HA 4.862 4.862 5.255 -0.393 RESID 17 (Y): H 8.641 8.641 8.728 -0.087 RESID 18 (Y): HA 5.278 5.278 5.433 -0.155 RESID 18 (Y): H 9.114 9.114 9.341 -0.227 RESID 19 (F): HA 5.647 5.647 5.460 0.187 RESID 19 (F): H 9.259 9.259 9.590 -0.331 RESID 20 (N): HA 4.375 4.375 4.369 0.006 RESID 20 (N): H 8.139 8.139 8.265 -0.126 RESID 21 (H): HA 4.115 4.115 4.599 -0.484 RESID 21 (H): H 8.143 8.143 8.870 -0.727 RESID 22 (I): HA 3.838 3.838 4.145 -0.307 RESID 22 (I): H 8.372 8.372 7.749 0.623 RESID 23 (T): HA 4.083 4.083 4.318 -0.235 RESID 23 (T): H 7.362 7.362 7.625 -0.263 RESID 24 (N): HA 4.130 4.130 3.476 0.654 RESID 24 (N): H 8.045 8.045 8.549 -0.504 RESID 25 (A): HA 4.470 4.470 4.157 0.313 RESID 25 (A): H 7.088 7.088 7.166 -0.078 RESID 26 (S): HA 6.050 6.050 5.935 0.115 RESID 26 (S): H 8.448 8.448 8.556 -0.108 RESID 27 (Q): HA 5.081 5.081 4.601 0.480 RESID 27 (Q): H 9.549 9.549 9.132 0.417 RESID 28 (F): HA 4.828 4.828 4.673 0.155 RESID 28 (F): H 9.067 9.067 8.743 0.324 RESID 29 (E): HA 4.281 4.281 4.241 0.040 RESID 29 (E): H 8.278 8.278 8.329 -0.051 RESID 30 (R): HA 2.749 2.749 3.094 -0.345 RESID 30 (R): H 8.603 8.603 8.277 0.326 RESID 31 (P): HA 3.880 3.880 4.211 -0.331 RESID 32 (S): HA 4.300 4.300 3.926 0.374 RESID 32 (S): H 8.254 8.254 8.353 -0.099 N HA C CA CB H RESID 3 (P): ----- 0.103 ----- ----- ----- ----- RESID 4 (P): ----- 0.101 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.376 RESID 6 (W): ----- 0.372 ----- ----- ----- -0.558 RESID 7 (E): ----- -0.091 ----- ----- ----- 0.504 RESID 8 (K): ----- 0.636 ----- ----- ----- 0.366 RESID 9 (R): ----- 0.072 ----- ----- ----- 0.185 RESID 10 (M): ----- 0.193 ----- ----- ----- -0.136 RESID 11 (F): ----- 0.031 ----- ----- ----- -0.029 RESID 12 (A): ----- 0.149 ----- ----- ----- 0.414 RESID 13 (N): ----- -0.079 ----- ----- ----- 0.064 RESID 14 (G): ----- ----- ----- ----- ----- -0.041 RESID 15 (T): ----- -0.319 ----- ----- ----- -0.114 RESID 16 (V): ----- -0.069 ----- ----- ----- -0.199 RESID 17 (Y): ----- -0.393 ----- ----- ----- -0.087 RESID 18 (Y): ----- -0.155 ----- ----- ----- -0.227 RESID 19 (F): ----- 0.187 ----- ----- ----- -0.331 RESID 20 (N): ----- 0.006 ----- ----- ----- -0.126 RESID 21 (H): ----- -0.484 ----- ----- ----- -0.727 RESID 22 (I): ----- -0.307 ----- ----- ----- 0.623 RESID 23 (T): ----- -0.235 ----- ----- ----- -0.263 RESID 24 (N): ----- 0.654 ----- ----- ----- -0.504 RESID 25 (A): ----- 0.313 ----- ----- ----- -0.078 RESID 26 (S): ----- 0.115 ----- ----- ----- -0.108 RESID 27 (Q): ----- 0.480 ----- ----- ----- 0.417 RESID 28 (F): ----- 0.155 ----- ----- ----- 0.324 RESID 29 (E): ----- 0.040 ----- ----- ----- -0.051 RESID 30 (R): ----- -0.345 ----- ----- ----- 0.326 RESID 31 (P): ----- -0.331 ----- ----- ----- ----- RESID 32 (S): ----- 0.374 ----- ----- ----- -0.099 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: 33 Average Difference: -0.116 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 27 Average Difference: 0.003 +/- 0.338 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.475 0.152 RESID 3 (P): HA 4.864 4.864 4.640 0.224 RESID 4 (P): HA 4.349 4.349 4.354 -0.005 RESID 5 (G): H 8.823 8.823 8.450 0.373 RESID 6 (W): HA 5.167 5.167 4.930 0.237 RESID 6 (W): H 7.349 7.349 7.546 -0.197 RESID 7 (E): HA 4.797 4.797 4.885 -0.088 RESID 7 (E): H 9.751 9.751 9.134 0.617 RESID 8 (K): HA 4.337 4.337 4.580 -0.243 RESID 8 (K): H 8.960 8.960 8.684 0.276 RESID 9 (R): HA 4.398 4.398 4.548 -0.150 RESID 9 (R): H 8.801 8.801 8.727 0.074 RESID 10 (M): HA 5.275 5.275 5.178 0.097 RESID 10 (M): H 8.068 8.068 8.488 -0.420 RESID 11 (F): HA 4.811 4.811 4.975 -0.164 RESID 11 (F): H 9.126 9.126 9.259 -0.133 RESID 12 (A): HA 4.231 4.231 3.770 0.461 RESID 12 (A): H 9.154 9.154 8.032 1.122 RESID 13 (N): HA 4.630 4.630 4.580 0.050 RESID 13 (N): H 8.024 8.024 7.660 0.364 RESID 14 (G): H 8.402 8.402 7.753 0.649 RESID 15 (T): HA 4.276 4.276 4.761 -0.485 RESID 15 (T): H 7.864 7.864 7.973 -0.109 RESID 16 (V): HA 4.632 4.632 5.139 -0.507 RESID 16 (V): H 8.675 8.675 8.580 0.095 RESID 17 (Y): HA 4.862 4.862 4.788 0.074 RESID 17 (Y): H 8.641 8.641 8.923 -0.282 RESID 18 (Y): HA 5.278 5.278 5.345 -0.067 RESID 18 (Y): H 9.114 9.114 9.172 -0.058 RESID 19 (F): HA 5.647 5.647 5.495 0.152 RESID 19 (F): H 9.259 9.259 9.526 -0.267 RESID 20 (N): HA 4.375 4.375 4.145 0.230 RESID 20 (N): H 8.139 8.139 8.326 -0.187 RESID 21 (H): HA 4.115 4.115 4.473 -0.358 RESID 21 (H): H 8.143 8.143 8.608 -0.465 RESID 22 (I): HA 3.838 3.838 4.122 -0.284 RESID 22 (I): H 8.372 8.372 7.576 0.796 RESID 23 (T): HA 4.083 4.083 4.311 -0.228 RESID 23 (T): H 7.362 7.362 7.508 -0.146 RESID 24 (N): HA 4.130 4.130 3.730 0.400 RESID 24 (N): H 8.045 8.045 8.378 -0.333 RESID 25 (A): HA 4.470 4.470 4.251 0.219 RESID 25 (A): H 7.088 7.088 7.337 -0.248 RESID 26 (S): HA 6.050 6.050 5.751 0.299 RESID 26 (S): H 8.448 8.448 8.406 0.042 RESID 27 (Q): HA 5.081 5.081 4.670 0.411 RESID 27 (Q): H 9.549 9.549 9.379 0.170 RESID 28 (F): HA 4.828 4.828 4.703 0.125 RESID 28 (F): H 9.067 9.067 8.952 0.115 RESID 29 (E): HA 4.281 4.281 4.053 0.228 RESID 29 (E): H 8.278 8.278 8.341 -0.063 RESID 30 (R): HA 2.749 2.749 3.322 -0.573 RESID 30 (R): H 8.603 8.603 7.927 0.676 RESID 31 (P): HA 3.880 3.880 4.145 -0.265 RESID 32 (S): HA 4.300 4.300 4.247 0.053 RESID 32 (S): H 8.254 8.254 8.352 -0.098 N HA C CA CB H RESID 3 (P): ----- 0.224 ----- ----- ----- ----- RESID 4 (P): ----- -0.005 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.373 RESID 6 (W): ----- 0.237 ----- ----- ----- -0.197 RESID 7 (E): ----- -0.088 ----- ----- ----- 0.617 RESID 8 (K): ----- -0.243 ----- ----- ----- 0.276 RESID 9 (R): ----- -0.150 ----- ----- ----- 0.074 RESID 10 (M): ----- 0.097 ----- ----- ----- -0.420 RESID 11 (F): ----- -0.164 ----- ----- ----- -0.133 RESID 12 (A): ----- 0.461 ----- ----- ----- 1.122 RESID 13 (N): ----- 0.050 ----- ----- ----- 0.364 RESID 14 (G): ----- ----- ----- ----- ----- 0.649 RESID 15 (T): ----- -0.485 ----- ----- ----- -0.109 RESID 16 (V): ----- -0.507 ----- ----- ----- 0.095 RESID 17 (Y): ----- 0.074 ----- ----- ----- -0.282 RESID 18 (Y): ----- -0.067 ----- ----- ----- -0.058 RESID 19 (F): ----- 0.152 ----- ----- ----- -0.267 RESID 20 (N): ----- 0.230 ----- ----- ----- -0.187 RESID 21 (H): ----- -0.358 ----- ----- ----- -0.465 RESID 22 (I): ----- -0.284 ----- ----- ----- 0.796 RESID 23 (T): ----- -0.228 ----- ----- ----- -0.146 RESID 24 (N): ----- 0.400 ----- ----- ----- -0.333 RESID 25 (A): ----- 0.219 ----- ----- ----- -0.248 RESID 26 (S): ----- 0.299 ----- ----- ----- 0.042 RESID 27 (Q): ----- 0.411 ----- ----- ----- 0.170 RESID 28 (F): ----- 0.125 ----- ----- ----- 0.115 RESID 29 (E): ----- 0.228 ----- ----- ----- -0.063 RESID 30 (R): ----- -0.573 ----- ----- ----- 0.676 RESID 31 (P): ----- -0.265 ----- ----- ----- ----- RESID 32 (S): ----- 0.053 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 33 Average Difference: -0.060 +/- 0.332 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: 0.404 ppm Count: 27 Average Difference: -0.087 +/- 0.402 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.280 0.346 RESID 3 (P): HA 4.864 4.864 4.647 0.217 RESID 4 (P): HA 4.349 4.349 4.324 0.025 RESID 5 (G): H 8.823 8.823 8.474 0.349 RESID 6 (W): HA 5.167 5.167 4.974 0.193 RESID 6 (W): H 7.349 7.349 8.127 -0.778 RESID 7 (E): HA 4.797 4.797 4.825 -0.028 RESID 7 (E): H 9.751 9.751 9.125 0.626 RESID 8 (K): HA 4.337 4.337 4.316 0.021 RESID 8 (K): H 8.960 8.960 8.470 0.490 RESID 9 (R): HA 4.398 4.398 4.466 -0.068 RESID 9 (R): H 8.801 8.801 8.675 0.126 RESID 10 (M): HA 5.275 5.275 4.959 0.316 RESID 10 (M): H 8.068 8.068 8.501 -0.433 RESID 11 (F): HA 4.811 4.811 4.875 -0.064 RESID 11 (F): H 9.126 9.126 9.332 -0.206 RESID 12 (A): HA 4.231 4.231 3.850 0.381 RESID 12 (A): H 9.154 9.154 8.290 0.864 RESID 13 (N): HA 4.630 4.630 4.589 0.041 RESID 13 (N): H 8.024 8.024 7.610 0.414 RESID 14 (G): H 8.402 8.402 7.942 0.460 RESID 15 (T): HA 4.276 4.276 4.571 -0.295 RESID 15 (T): H 7.864 7.864 7.805 0.059 RESID 16 (V): HA 4.632 4.632 5.254 -0.622 RESID 16 (V): H 8.675 8.675 8.624 0.051 RESID 17 (Y): HA 4.862 4.862 5.119 -0.257 RESID 17 (Y): H 8.641 8.641 9.130 -0.489 RESID 18 (Y): HA 5.278 5.278 5.468 -0.190 RESID 18 (Y): H 9.114 9.114 9.302 -0.188 RESID 19 (F): HA 5.647 5.647 5.407 0.240 RESID 19 (F): H 9.259 9.259 9.497 -0.238 RESID 20 (N): HA 4.375 4.375 4.161 0.214 RESID 20 (N): H 8.139 8.139 8.294 -0.155 RESID 21 (H): HA 4.115 4.115 4.524 -0.409 RESID 21 (H): H 8.143 8.143 8.492 -0.349 RESID 22 (I): HA 3.838 3.838 4.142 -0.304 RESID 22 (I): H 8.372 8.372 7.618 0.754 RESID 23 (T): HA 4.083 4.083 4.281 -0.198 RESID 23 (T): H 7.362 7.362 7.491 -0.129 RESID 24 (N): HA 4.130 4.130 3.764 0.366 RESID 24 (N): H 8.045 8.045 8.434 -0.389 RESID 25 (A): HA 4.470 4.470 4.255 0.215 RESID 25 (A): H 7.088 7.088 7.402 -0.314 RESID 26 (S): HA 6.050 6.050 5.793 0.257 RESID 26 (S): H 8.448 8.448 8.460 -0.012 RESID 27 (Q): HA 5.081 5.081 4.792 0.289 RESID 27 (Q): H 9.549 9.549 9.296 0.253 RESID 28 (F): HA 4.828 4.828 4.671 0.157 RESID 28 (F): H 9.067 9.067 8.651 0.416 RESID 29 (E): HA 4.281 4.281 4.143 0.138 RESID 29 (E): H 8.278 8.278 8.016 0.262 RESID 30 (R): HA 2.749 2.749 4.157 -1.408 RESID 30 (R): H 8.603 8.603 8.159 0.444 RESID 31 (P): HA 3.880 3.880 4.382 -0.502 RESID 32 (S): HA 4.300 4.300 4.021 0.279 RESID 32 (S): H 8.254 8.254 8.041 0.213 N HA C CA CB H RESID 3 (P): ----- 0.217 ----- ----- ----- ----- RESID 4 (P): ----- 0.025 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.349 RESID 6 (W): ----- 0.193 ----- ----- ----- -0.778 RESID 7 (E): ----- -0.028 ----- ----- ----- 0.626 RESID 8 (K): ----- 0.021 ----- ----- ----- 0.490 RESID 9 (R): ----- -0.068 ----- ----- ----- 0.126 RESID 10 (M): ----- 0.316 ----- ----- ----- -0.433 RESID 11 (F): ----- -0.064 ----- ----- ----- -0.206 RESID 12 (A): ----- 0.381 ----- ----- ----- 0.864 RESID 13 (N): ----- 0.041 ----- ----- ----- 0.414 RESID 14 (G): ----- ----- ----- ----- ----- 0.460 RESID 15 (T): ----- -0.295 ----- ----- ----- 0.059 RESID 16 (V): ----- -0.622 ----- ----- ----- 0.051 RESID 17 (Y): ----- -0.257 ----- ----- ----- -0.489 RESID 18 (Y): ----- -0.190 ----- ----- ----- -0.188 RESID 19 (F): ----- 0.240 ----- ----- ----- -0.238 RESID 20 (N): ----- 0.214 ----- ----- ----- -0.155 RESID 21 (H): ----- -0.409 ----- ----- ----- -0.349 RESID 22 (I): ----- -0.304 ----- ----- ----- 0.754 RESID 23 (T): ----- -0.198 ----- ----- ----- -0.129 RESID 24 (N): ----- 0.366 ----- ----- ----- -0.389 RESID 25 (A): ----- 0.215 ----- ----- ----- -0.314 RESID 26 (S): ----- 0.257 ----- ----- ----- -0.012 RESID 27 (Q): ----- 0.289 ----- ----- ----- 0.253 RESID 28 (F): ----- 0.157 ----- ----- ----- 0.416 RESID 29 (E): ----- 0.138 ----- ----- ----- 0.262 RESID 30 (R): ----- -1.408 ----- ----- ----- 0.444 RESID 31 (P): ----- -0.502 ----- ----- ----- ----- RESID 32 (S): ----- 0.279 ----- ----- ----- 0.213 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 33 Average Difference: -0.030 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 27 Average Difference: -0.078 +/- 0.413 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.439 0.189 RESID 3 (P): HA 4.864 4.864 4.801 0.063 RESID 4 (P): HA 4.349 4.349 4.340 0.009 RESID 5 (G): H 8.823 8.823 8.600 0.223 RESID 6 (W): HA 5.167 5.167 4.770 0.397 RESID 6 (W): H 7.349 7.349 7.622 -0.273 RESID 7 (E): HA 4.797 4.797 4.965 -0.168 RESID 7 (E): H 9.751 9.751 9.091 0.660 RESID 8 (K): HA 4.337 4.337 3.441 0.896 RESID 8 (K): H 8.960 8.960 8.203 0.757 RESID 9 (R): HA 4.398 4.398 4.408 -0.010 RESID 9 (R): H 8.801 8.801 8.741 0.060 RESID 10 (M): HA 5.275 5.275 4.695 0.580 RESID 10 (M): H 8.068 8.068 8.527 -0.459 RESID 11 (F): HA 4.811 4.811 5.017 -0.206 RESID 11 (F): H 9.126 9.126 9.420 -0.294 RESID 12 (A): HA 4.231 4.231 3.961 0.270 RESID 12 (A): H 9.154 9.154 8.497 0.657 RESID 13 (N): HA 4.630 4.630 4.580 0.050 RESID 13 (N): H 8.024 8.024 7.524 0.500 RESID 14 (G): H 8.402 8.402 8.023 0.379 RESID 15 (T): HA 4.276 4.276 4.609 -0.333 RESID 15 (T): H 7.864 7.864 8.036 -0.172 RESID 16 (V): HA 4.632 4.632 5.268 -0.636 RESID 16 (V): H 8.675 8.675 8.683 -0.008 RESID 17 (Y): HA 4.862 4.862 5.136 -0.274 RESID 17 (Y): H 8.641 8.641 9.174 -0.533 RESID 18 (Y): HA 5.278 5.278 5.017 0.261 RESID 18 (Y): H 9.114 9.114 9.390 -0.276 RESID 19 (F): HA 5.647 5.647 5.281 0.366 RESID 19 (F): H 9.259 9.259 9.309 -0.050 RESID 20 (N): HA 4.375 4.375 4.407 -0.032 RESID 20 (N): H 8.139 8.139 8.176 -0.037 RESID 21 (H): HA 4.115 4.115 4.658 -0.543 RESID 21 (H): H 8.143 8.143 8.721 -0.578 RESID 22 (I): HA 3.838 3.838 4.178 -0.340 RESID 22 (I): H 8.372 8.372 7.755 0.617 RESID 23 (T): HA 4.083 4.083 4.239 -0.156 RESID 23 (T): H 7.362 7.362 7.564 -0.202 RESID 24 (N): HA 4.130 4.130 3.582 0.548 RESID 24 (N): H 8.045 8.045 8.360 -0.315 RESID 25 (A): HA 4.470 4.470 4.201 0.269 RESID 25 (A): H 7.088 7.088 7.162 -0.074 RESID 26 (S): HA 6.050 6.050 5.689 0.361 RESID 26 (S): H 8.448 8.448 8.418 0.030 RESID 27 (Q): HA 5.081 5.081 4.625 0.456 RESID 27 (Q): H 9.549 9.549 9.161 0.388 RESID 28 (F): HA 4.828 4.828 4.584 0.244 RESID 28 (F): H 9.067 9.067 8.973 0.094 RESID 29 (E): HA 4.281 4.281 4.360 -0.079 RESID 29 (E): H 8.278 8.278 7.796 0.482 RESID 30 (R): HA 2.749 2.749 3.997 -1.248 RESID 30 (R): H 8.603 8.603 8.539 0.064 RESID 31 (P): HA 3.880 3.880 4.447 -0.567 RESID 32 (S): HA 4.300 4.300 4.022 0.278 RESID 32 (S): H 8.254 8.254 8.549 -0.295 N HA C CA CB H RESID 3 (P): ----- 0.063 ----- ----- ----- ----- RESID 4 (P): ----- 0.009 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.223 RESID 6 (W): ----- 0.397 ----- ----- ----- -0.273 RESID 7 (E): ----- -0.168 ----- ----- ----- 0.660 RESID 8 (K): ----- 0.896 ----- ----- ----- 0.757 RESID 9 (R): ----- -0.010 ----- ----- ----- 0.060 RESID 10 (M): ----- 0.580 ----- ----- ----- -0.459 RESID 11 (F): ----- -0.206 ----- ----- ----- -0.294 RESID 12 (A): ----- 0.270 ----- ----- ----- 0.657 RESID 13 (N): ----- 0.050 ----- ----- ----- 0.500 RESID 14 (G): ----- ----- ----- ----- ----- 0.379 RESID 15 (T): ----- -0.333 ----- ----- ----- -0.172 RESID 16 (V): ----- -0.636 ----- ----- ----- -0.008 RESID 17 (Y): ----- -0.274 ----- ----- ----- -0.533 RESID 18 (Y): ----- 0.261 ----- ----- ----- -0.276 RESID 19 (F): ----- 0.366 ----- ----- ----- -0.050 RESID 20 (N): ----- -0.032 ----- ----- ----- -0.037 RESID 21 (H): ----- -0.543 ----- ----- ----- -0.578 RESID 22 (I): ----- -0.340 ----- ----- ----- 0.617 RESID 23 (T): ----- -0.156 ----- ----- ----- -0.202 RESID 24 (N): ----- 0.548 ----- ----- ----- -0.315 RESID 25 (A): ----- 0.269 ----- ----- ----- -0.074 RESID 26 (S): ----- 0.361 ----- ----- ----- 0.030 RESID 27 (Q): ----- 0.456 ----- ----- ----- 0.388 RESID 28 (F): ----- 0.244 ----- ----- ----- 0.094 RESID 29 (E): ----- -0.079 ----- ----- ----- 0.482 RESID 30 (R): ----- -1.248 ----- ----- ----- 0.064 RESID 31 (P): ----- -0.567 ----- ----- ----- ----- RESID 32 (S): ----- 0.278 ----- ----- ----- -0.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 33 Average Difference: -0.073 +/- 0.447 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: 0.385 ppm Count: 27 Average Difference: -0.050 +/- 0.389 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.151 0.476 RESID 3 (P): HA 4.864 4.864 4.606 0.258 RESID 4 (P): HA 4.349 4.349 4.372 -0.023 RESID 5 (G): H 8.823 8.823 8.457 0.366 RESID 6 (W): HA 5.167 5.167 4.909 0.258 RESID 6 (W): H 7.349 7.349 7.648 -0.299 RESID 7 (E): HA 4.797 4.797 4.890 -0.093 RESID 7 (E): H 9.751 9.751 9.143 0.608 RESID 8 (K): HA 4.337 4.337 3.537 0.800 RESID 8 (K): H 8.960 8.960 8.444 0.516 RESID 9 (R): HA 4.398 4.398 4.435 -0.037 RESID 9 (R): H 8.801 8.801 8.607 0.195 RESID 10 (M): HA 5.275 5.275 5.417 -0.142 RESID 10 (M): H 8.068 8.068 8.366 -0.298 RESID 11 (F): HA 4.811 4.811 4.953 -0.142 RESID 11 (F): H 9.126 9.126 9.086 0.040 RESID 12 (A): HA 4.231 4.231 3.974 0.257 RESID 12 (A): H 9.154 9.154 8.006 1.148 RESID 13 (N): HA 4.630 4.630 4.700 -0.070 RESID 13 (N): H 8.024 8.024 8.287 -0.263 RESID 14 (G): H 8.402 8.402 8.346 0.056 RESID 15 (T): HA 4.276 4.276 4.626 -0.350 RESID 15 (T): H 7.864 7.864 7.735 0.129 RESID 16 (V): HA 4.632 4.632 5.011 -0.379 RESID 16 (V): H 8.675 8.675 8.477 0.198 RESID 17 (Y): HA 4.862 4.862 4.948 -0.086 RESID 17 (Y): H 8.641 8.641 8.847 -0.206 RESID 18 (Y): HA 5.278 5.278 5.481 -0.203 RESID 18 (Y): H 9.114 9.114 9.335 -0.221 RESID 19 (F): HA 5.647 5.647 5.239 0.408 RESID 19 (F): H 9.259 9.259 9.459 -0.200 RESID 20 (N): HA 4.375 4.375 4.202 0.173 RESID 20 (N): H 8.139 8.139 8.162 -0.023 RESID 21 (H): HA 4.115 4.115 4.461 -0.346 RESID 21 (H): H 8.143 8.143 8.865 -0.722 RESID 22 (I): HA 3.838 3.838 4.232 -0.394 RESID 22 (I): H 8.372 8.372 7.732 0.640 RESID 23 (T): HA 4.083 4.083 4.256 -0.173 RESID 23 (T): H 7.362 7.362 7.543 -0.181 RESID 24 (N): HA 4.130 4.130 3.724 0.406 RESID 24 (N): H 8.045 8.045 8.344 -0.299 RESID 25 (A): HA 4.470 4.470 4.234 0.236 RESID 25 (A): H 7.088 7.088 7.234 -0.146 RESID 26 (S): HA 6.050 6.050 5.581 0.469 RESID 26 (S): H 8.448 8.448 8.388 0.060 RESID 27 (Q): HA 5.081 5.081 4.950 0.131 RESID 27 (Q): H 9.549 9.549 9.375 0.174 RESID 28 (F): HA 4.828 4.828 4.657 0.171 RESID 28 (F): H 9.067 9.067 9.119 -0.052 RESID 29 (E): HA 4.281 4.281 4.246 0.035 RESID 29 (E): H 8.278 8.278 8.306 -0.028 RESID 30 (R): HA 2.749 2.749 4.376 -1.627 RESID 30 (R): H 8.603 8.603 8.308 0.295 RESID 31 (P): HA 3.880 3.880 4.220 -0.340 RESID 32 (S): HA 4.300 4.300 4.361 -0.061 RESID 32 (S): H 8.254 8.254 8.252 0.002 N HA C CA CB H RESID 3 (P): ----- 0.258 ----- ----- ----- ----- RESID 4 (P): ----- -0.023 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.366 RESID 6 (W): ----- 0.258 ----- ----- ----- -0.299 RESID 7 (E): ----- -0.093 ----- ----- ----- 0.608 RESID 8 (K): ----- 0.800 ----- ----- ----- 0.516 RESID 9 (R): ----- -0.037 ----- ----- ----- 0.195 RESID 10 (M): ----- -0.142 ----- ----- ----- -0.298 RESID 11 (F): ----- -0.142 ----- ----- ----- 0.040 RESID 12 (A): ----- 0.257 ----- ----- ----- 1.148 RESID 13 (N): ----- -0.070 ----- ----- ----- -0.263 RESID 14 (G): ----- ----- ----- ----- ----- 0.056 RESID 15 (T): ----- -0.350 ----- ----- ----- 0.129 RESID 16 (V): ----- -0.379 ----- ----- ----- 0.198 RESID 17 (Y): ----- -0.086 ----- ----- ----- -0.206 RESID 18 (Y): ----- -0.203 ----- ----- ----- -0.221 RESID 19 (F): ----- 0.408 ----- ----- ----- -0.200 RESID 20 (N): ----- 0.173 ----- ----- ----- -0.023 RESID 21 (H): ----- -0.346 ----- ----- ----- -0.722 RESID 22 (I): ----- -0.394 ----- ----- ----- 0.640 RESID 23 (T): ----- -0.173 ----- ----- ----- -0.181 RESID 24 (N): ----- 0.406 ----- ----- ----- -0.299 RESID 25 (A): ----- 0.236 ----- ----- ----- -0.146 RESID 26 (S): ----- 0.469 ----- ----- ----- 0.060 RESID 27 (Q): ----- 0.131 ----- ----- ----- 0.174 RESID 28 (F): ----- 0.171 ----- ----- ----- -0.052 RESID 29 (E): ----- 0.035 ----- ----- ----- -0.028 RESID 30 (R): ----- -1.627 ----- ----- ----- 0.295 RESID 31 (P): ----- -0.340 ----- ----- ----- ----- RESID 32 (S): ----- -0.061 ----- ----- ----- 0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 33 Average Difference: -0.040 +/- 0.440 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: 0.373 ppm Count: 27 Average Difference: -0.055 +/- 0.376 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.633 -0.006 RESID 3 (P): HA 4.864 4.864 4.465 0.399 RESID 4 (P): HA 4.349 4.349 4.276 0.073 RESID 5 (G): H 8.823 8.823 8.727 0.096 RESID 6 (W): HA 5.167 5.167 4.731 0.436 RESID 6 (W): H 7.349 7.349 7.945 -0.596 RESID 7 (E): HA 4.797 4.797 4.833 -0.036 RESID 7 (E): H 9.751 9.751 9.030 0.721 RESID 8 (K): HA 4.337 4.337 3.700 0.637 RESID 8 (K): H 8.960 8.960 8.552 0.408 RESID 9 (R): HA 4.398 4.398 4.357 0.041 RESID 9 (R): H 8.801 8.801 8.588 0.213 RESID 10 (M): HA 5.275 5.275 5.079 0.196 RESID 10 (M): H 8.068 8.068 8.405 -0.337 RESID 11 (F): HA 4.811 4.811 4.774 0.037 RESID 11 (F): H 9.126 9.126 9.358 -0.232 RESID 12 (A): HA 4.231 4.231 3.885 0.346 RESID 12 (A): H 9.154 9.154 7.447 1.707 RESID 13 (N): HA 4.630 4.630 4.732 -0.102 RESID 13 (N): H 8.024 8.024 7.830 0.194 RESID 14 (G): H 8.402 8.402 8.448 -0.046 RESID 15 (T): HA 4.276 4.276 4.655 -0.379 RESID 15 (T): H 7.864 7.864 7.977 -0.113 RESID 16 (V): HA 4.632 4.632 4.995 -0.363 RESID 16 (V): H 8.675 8.675 8.758 -0.083 RESID 17 (Y): HA 4.862 4.862 5.054 -0.192 RESID 17 (Y): H 8.641 8.641 8.970 -0.329 RESID 18 (Y): HA 5.278 5.278 5.371 -0.093 RESID 18 (Y): H 9.114 9.114 9.161 -0.047 RESID 19 (F): HA 5.647 5.647 4.866 0.781 RESID 19 (F): H 9.259 9.259 9.225 0.035 RESID 20 (N): HA 4.375 4.375 4.698 -0.323 RESID 20 (N): H 8.139 8.139 8.598 -0.459 RESID 21 (H): HA 4.115 4.115 4.226 -0.111 RESID 21 (H): H 8.143 8.143 8.274 -0.131 RESID 22 (I): HA 3.838 3.838 4.117 -0.279 RESID 22 (I): H 8.372 8.372 7.608 0.764 RESID 23 (T): HA 4.083 4.083 4.369 -0.286 RESID 23 (T): H 7.362 7.362 8.012 -0.650 RESID 24 (N): HA 4.130 4.130 3.537 0.593 RESID 24 (N): H 8.045 8.045 8.019 0.026 RESID 25 (A): HA 4.470 4.470 4.136 0.334 RESID 25 (A): H 7.088 7.088 7.223 -0.135 RESID 26 (S): HA 6.050 6.050 5.209 0.841 RESID 26 (S): H 8.448 8.448 8.037 0.411 RESID 27 (Q): HA 5.081 5.081 4.416 0.665 RESID 27 (Q): H 9.549 9.549 8.401 1.148 RESID 28 (F): HA 4.828 4.828 4.615 0.213 RESID 28 (F): H 9.067 9.067 8.725 0.342 RESID 29 (E): HA 4.281 4.281 4.384 -0.103 RESID 29 (E): H 8.278 8.278 8.516 -0.238 RESID 30 (R): HA 2.749 2.749 4.386 -1.637 RESID 30 (R): H 8.603 8.603 8.045 0.558 RESID 31 (P): HA 3.880 3.880 4.484 -0.604 RESID 32 (S): HA 4.300 4.300 4.017 0.283 RESID 32 (S): H 8.254 8.254 8.604 -0.350 N HA C CA CB H RESID 3 (P): ----- 0.399 ----- ----- ----- ----- RESID 4 (P): ----- 0.073 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.096 RESID 6 (W): ----- 0.436 ----- ----- ----- -0.596 RESID 7 (E): ----- -0.036 ----- ----- ----- 0.721 RESID 8 (K): ----- 0.637 ----- ----- ----- 0.408 RESID 9 (R): ----- 0.041 ----- ----- ----- 0.213 RESID 10 (M): ----- 0.196 ----- ----- ----- -0.337 RESID 11 (F): ----- 0.037 ----- ----- ----- -0.232 RESID 12 (A): ----- 0.346 ----- ----- ----- 1.707 RESID 13 (N): ----- -0.102 ----- ----- ----- 0.194 RESID 14 (G): ----- ----- ----- ----- ----- -0.046 RESID 15 (T): ----- -0.379 ----- ----- ----- -0.113 RESID 16 (V): ----- -0.363 ----- ----- ----- -0.083 RESID 17 (Y): ----- -0.192 ----- ----- ----- -0.329 RESID 18 (Y): ----- -0.093 ----- ----- ----- -0.047 RESID 19 (F): ----- 0.781 ----- ----- ----- 0.035 RESID 20 (N): ----- -0.323 ----- ----- ----- -0.459 RESID 21 (H): ----- -0.111 ----- ----- ----- -0.131 RESID 22 (I): ----- -0.279 ----- ----- ----- 0.764 RESID 23 (T): ----- -0.286 ----- ----- ----- -0.650 RESID 24 (N): ----- 0.593 ----- ----- ----- 0.026 RESID 25 (A): ----- 0.334 ----- ----- ----- -0.135 RESID 26 (S): ----- 0.841 ----- ----- ----- 0.411 RESID 27 (Q): ----- 0.665 ----- ----- ----- 1.148 RESID 28 (F): ----- 0.213 ----- ----- ----- 0.342 RESID 29 (E): ----- -0.103 ----- ----- ----- -0.238 RESID 30 (R): ----- -1.637 ----- ----- ----- 0.558 RESID 31 (P): ----- -0.604 ----- ----- ----- ----- RESID 32 (S): ----- 0.283 ----- ----- ----- -0.350 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 33 Average Difference: -0.062 +/- 0.496 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: 0.534 ppm Count: 27 Average Difference: -0.107 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.742 -0.115 RESID 3 (P): HA 4.864 4.864 4.811 0.053 RESID 4 (P): HA 4.349 4.349 4.254 0.095 RESID 5 (G): H 8.823 8.823 8.435 0.388 RESID 6 (W): HA 5.167 5.167 5.039 0.128 RESID 6 (W): H 7.349 7.349 7.674 -0.325 RESID 7 (E): HA 4.797 4.797 4.766 0.031 RESID 7 (E): H 9.751 9.751 9.174 0.577 RESID 8 (K): HA 4.337 4.337 4.070 0.267 RESID 8 (K): H 8.960 8.960 8.195 0.765 RESID 9 (R): HA 4.398 4.398 4.435 -0.037 RESID 9 (R): H 8.801 8.801 8.693 0.108 RESID 10 (M): HA 5.275 5.275 5.192 0.083 RESID 10 (M): H 8.068 8.068 8.471 -0.403 RESID 11 (F): HA 4.811 4.811 4.946 -0.135 RESID 11 (F): H 9.126 9.126 9.192 -0.066 RESID 12 (A): HA 4.231 4.231 3.935 0.296 RESID 12 (A): H 9.154 9.154 8.523 0.631 RESID 13 (N): HA 4.630 4.630 4.526 0.104 RESID 13 (N): H 8.024 8.024 7.354 0.670 RESID 14 (G): H 8.402 8.402 8.009 0.393 RESID 15 (T): HA 4.276 4.276 4.626 -0.350 RESID 15 (T): H 7.864 7.864 7.940 -0.076 RESID 16 (V): HA 4.632 4.632 5.132 -0.500 RESID 16 (V): H 8.675 8.675 8.513 0.162 RESID 17 (Y): HA 4.862 4.862 4.695 0.167 RESID 17 (Y): H 8.641 8.641 9.018 -0.377 RESID 18 (Y): HA 5.278 5.278 5.222 0.056 RESID 18 (Y): H 9.114 9.114 9.307 -0.193 RESID 19 (F): HA 5.647 5.647 5.363 0.284 RESID 19 (F): H 9.259 9.259 9.438 -0.179 RESID 20 (N): HA 4.375 4.375 4.126 0.249 RESID 20 (N): H 8.139 8.139 8.496 -0.357 RESID 21 (H): HA 4.115 4.115 4.426 -0.311 RESID 21 (H): H 8.143 8.143 8.478 -0.335 RESID 22 (I): HA 3.838 3.838 4.194 -0.356 RESID 22 (I): H 8.372 8.372 7.603 0.769 RESID 23 (T): HA 4.083 4.083 4.334 -0.251 RESID 23 (T): H 7.362 7.362 7.513 -0.151 RESID 24 (N): HA 4.130 4.130 3.505 0.625 RESID 24 (N): H 8.045 8.045 8.459 -0.414 RESID 25 (A): HA 4.470 4.470 4.171 0.299 RESID 25 (A): H 7.088 7.088 7.175 -0.087 RESID 26 (S): HA 6.050 6.050 5.978 0.072 RESID 26 (S): H 8.448 8.448 8.656 -0.208 RESID 27 (Q): HA 5.081 5.081 5.052 0.029 RESID 27 (Q): H 9.549 9.549 9.569 -0.020 RESID 28 (F): HA 4.828 4.828 4.677 0.151 RESID 28 (F): H 9.067 9.067 9.095 -0.028 RESID 29 (E): HA 4.281 4.281 4.477 -0.196 RESID 29 (E): H 8.278 8.278 8.151 0.127 RESID 30 (R): HA 2.749 2.749 3.976 -1.227 RESID 30 (R): H 8.603 8.603 8.128 0.475 RESID 31 (P): HA 3.880 3.880 4.233 -0.353 RESID 32 (S): HA 4.300 4.300 4.454 -0.154 RESID 32 (S): H 8.254 8.254 7.784 0.470 N HA C CA CB H RESID 3 (P): ----- 0.053 ----- ----- ----- ----- RESID 4 (P): ----- 0.095 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.388 RESID 6 (W): ----- 0.128 ----- ----- ----- -0.325 RESID 7 (E): ----- 0.031 ----- ----- ----- 0.577 RESID 8 (K): ----- 0.267 ----- ----- ----- 0.765 RESID 9 (R): ----- -0.037 ----- ----- ----- 0.108 RESID 10 (M): ----- 0.083 ----- ----- ----- -0.403 RESID 11 (F): ----- -0.135 ----- ----- ----- -0.066 RESID 12 (A): ----- 0.296 ----- ----- ----- 0.631 RESID 13 (N): ----- 0.104 ----- ----- ----- 0.670 RESID 14 (G): ----- ----- ----- ----- ----- 0.393 RESID 15 (T): ----- -0.350 ----- ----- ----- -0.076 RESID 16 (V): ----- -0.500 ----- ----- ----- 0.162 RESID 17 (Y): ----- 0.167 ----- ----- ----- -0.377 RESID 18 (Y): ----- 0.056 ----- ----- ----- -0.193 RESID 19 (F): ----- 0.284 ----- ----- ----- -0.179 RESID 20 (N): ----- 0.249 ----- ----- ----- -0.357 RESID 21 (H): ----- -0.311 ----- ----- ----- -0.335 RESID 22 (I): ----- -0.356 ----- ----- ----- 0.769 RESID 23 (T): ----- -0.251 ----- ----- ----- -0.151 RESID 24 (N): ----- 0.625 ----- ----- ----- -0.414 RESID 25 (A): ----- 0.299 ----- ----- ----- -0.087 RESID 26 (S): ----- 0.072 ----- ----- ----- -0.208 RESID 27 (Q): ----- 0.029 ----- ----- ----- -0.020 RESID 28 (F): ----- 0.151 ----- ----- ----- -0.028 RESID 29 (E): ----- -0.196 ----- ----- ----- 0.127 RESID 30 (R): ----- -1.227 ----- ----- ----- 0.475 RESID 31 (P): ----- -0.353 ----- ----- ----- ----- RESID 32 (S): ----- -0.154 ----- ----- ----- 0.470 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 33 Average Difference: -0.003 +/- 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: 0.391 ppm Count: 27 Average Difference: -0.086 +/- 0.389 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.786 -0.159 RESID 3 (P): HA 4.864 4.864 4.815 0.049 RESID 4 (P): HA 4.349 4.349 4.235 0.114 RESID 5 (G): H 8.823 8.823 8.615 0.208 RESID 6 (W): HA 5.167 5.167 4.477 0.690 RESID 6 (W): H 7.349 7.349 7.967 -0.618 RESID 7 (E): HA 4.797 4.797 4.782 0.015 RESID 7 (E): H 9.751 9.751 8.891 0.860 RESID 8 (K): HA 4.337 4.337 3.507 0.830 RESID 8 (K): H 8.960 8.960 8.594 0.366 RESID 9 (R): HA 4.398 4.398 4.441 -0.043 RESID 9 (R): H 8.801 8.801 8.559 0.242 RESID 10 (M): HA 5.275 5.275 5.114 0.161 RESID 10 (M): H 8.068 8.068 8.469 -0.401 RESID 11 (F): HA 4.811 4.811 4.960 -0.149 RESID 11 (F): H 9.126 9.126 9.212 -0.086 RESID 12 (A): HA 4.231 4.231 3.945 0.286 RESID 12 (A): H 9.154 9.154 8.513 0.641 RESID 13 (N): HA 4.630 4.630 4.521 0.109 RESID 13 (N): H 8.024 8.024 7.330 0.694 RESID 14 (G): H 8.402 8.402 8.010 0.392 RESID 15 (T): HA 4.276 4.276 4.733 -0.457 RESID 15 (T): H 7.864 7.864 7.834 0.030 RESID 16 (V): HA 4.632 4.632 5.107 -0.475 RESID 16 (V): H 8.675 8.675 8.328 0.347 RESID 17 (Y): HA 4.862 4.862 4.749 0.113 RESID 17 (Y): H 8.641 8.641 8.435 0.206 RESID 18 (Y): HA 5.278 5.278 5.156 0.122 RESID 18 (Y): H 9.114 9.114 9.283 -0.169 RESID 19 (F): HA 5.647 5.647 5.404 0.243 RESID 19 (F): H 9.259 9.259 9.417 -0.158 RESID 20 (N): HA 4.375 4.375 4.106 0.269 RESID 20 (N): H 8.139 8.139 8.491 -0.352 RESID 21 (H): HA 4.115 4.115 4.489 -0.374 RESID 21 (H): H 8.143 8.143 8.628 -0.485 RESID 22 (I): HA 3.838 3.838 4.145 -0.307 RESID 22 (I): H 8.372 8.372 7.838 0.534 RESID 23 (T): HA 4.083 4.083 4.304 -0.221 RESID 23 (T): H 7.362 7.362 7.659 -0.297 RESID 24 (N): HA 4.130 4.130 3.765 0.365 RESID 24 (N): H 8.045 8.045 8.528 -0.483 RESID 25 (A): HA 4.470 4.470 4.306 0.164 RESID 25 (A): H 7.088 7.088 7.210 -0.122 RESID 26 (S): HA 6.050 6.050 5.814 0.236 RESID 26 (S): H 8.448 8.448 8.512 -0.064 RESID 27 (Q): HA 5.081 5.081 4.906 0.175 RESID 27 (Q): H 9.549 9.549 9.465 0.084 RESID 28 (F): HA 4.828 4.828 4.693 0.135 RESID 28 (F): H 9.067 9.067 9.070 -0.003 RESID 29 (E): HA 4.281 4.281 4.176 0.105 RESID 29 (E): H 8.278 8.278 8.166 0.112 RESID 30 (R): HA 2.749 2.749 3.752 -1.003 RESID 30 (R): H 8.603 8.603 8.424 0.179 RESID 31 (P): HA 3.880 3.880 4.241 -0.361 RESID 32 (S): HA 4.300 4.300 4.198 0.102 RESID 32 (S): H 8.254 8.254 8.371 -0.117 N HA C CA CB H RESID 3 (P): ----- 0.049 ----- ----- ----- ----- RESID 4 (P): ----- 0.114 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.208 RESID 6 (W): ----- 0.690 ----- ----- ----- -0.618 RESID 7 (E): ----- 0.015 ----- ----- ----- 0.860 RESID 8 (K): ----- 0.830 ----- ----- ----- 0.366 RESID 9 (R): ----- -0.043 ----- ----- ----- 0.242 RESID 10 (M): ----- 0.161 ----- ----- ----- -0.401 RESID 11 (F): ----- -0.149 ----- ----- ----- -0.086 RESID 12 (A): ----- 0.286 ----- ----- ----- 0.641 RESID 13 (N): ----- 0.109 ----- ----- ----- 0.694 RESID 14 (G): ----- ----- ----- ----- ----- 0.392 RESID 15 (T): ----- -0.457 ----- ----- ----- 0.030 RESID 16 (V): ----- -0.475 ----- ----- ----- 0.347 RESID 17 (Y): ----- 0.113 ----- ----- ----- 0.206 RESID 18 (Y): ----- 0.122 ----- ----- ----- -0.169 RESID 19 (F): ----- 0.243 ----- ----- ----- -0.158 RESID 20 (N): ----- 0.269 ----- ----- ----- -0.352 RESID 21 (H): ----- -0.374 ----- ----- ----- -0.485 RESID 22 (I): ----- -0.307 ----- ----- ----- 0.534 RESID 23 (T): ----- -0.221 ----- ----- ----- -0.297 RESID 24 (N): ----- 0.365 ----- ----- ----- -0.483 RESID 25 (A): ----- 0.164 ----- ----- ----- -0.122 RESID 26 (S): ----- 0.236 ----- ----- ----- -0.064 RESID 27 (Q): ----- 0.175 ----- ----- ----- 0.084 RESID 28 (F): ----- 0.135 ----- ----- ----- -0.003 RESID 29 (E): ----- 0.105 ----- ----- ----- 0.112 RESID 30 (R): ----- -1.003 ----- ----- ----- 0.179 RESID 31 (P): ----- -0.361 ----- ----- ----- ----- RESID 32 (S): ----- 0.102 ----- ----- ----- -0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 33 Average Difference: -0.063 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 27 Average Difference: -0.057 +/- 0.380 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.755 -0.128 RESID 3 (P): HA 4.864 4.864 4.771 0.093 RESID 4 (P): HA 4.349 4.349 4.261 0.088 RESID 5 (G): H 8.823 8.823 8.512 0.311 RESID 6 (W): HA 5.167 5.167 5.069 0.098 RESID 6 (W): H 7.349 7.349 7.641 -0.292 RESID 7 (E): HA 4.797 4.797 4.838 -0.041 RESID 7 (E): H 9.751 9.751 9.321 0.430 RESID 8 (K): HA 4.337 4.337 3.573 0.764 RESID 8 (K): H 8.960 8.960 8.362 0.598 RESID 9 (R): HA 4.398 4.398 4.426 -0.028 RESID 9 (R): H 8.801 8.801 8.771 0.030 RESID 10 (M): HA 5.275 5.275 5.039 0.236 RESID 10 (M): H 8.068 8.068 8.527 -0.459 RESID 11 (F): HA 4.811 4.811 4.782 0.029 RESID 11 (F): H 9.126 9.126 9.376 -0.250 RESID 12 (A): HA 4.231 4.231 3.890 0.341 RESID 12 (A): H 9.154 9.154 8.641 0.513 RESID 13 (N): HA 4.630 4.630 4.564 0.066 RESID 13 (N): H 8.024 8.024 7.658 0.366 RESID 14 (G): H 8.402 8.402 8.029 0.373 RESID 15 (T): HA 4.276 4.276 4.649 -0.373 RESID 15 (T): H 7.864 7.864 8.179 -0.315 RESID 16 (V): HA 4.632 4.632 5.302 -0.670 RESID 16 (V): H 8.675 8.675 8.633 0.042 RESID 17 (Y): HA 4.862 4.862 5.157 -0.295 RESID 17 (Y): H 8.641 8.641 9.027 -0.386 RESID 18 (Y): HA 5.278 5.278 5.156 0.122 RESID 18 (Y): H 9.114 9.114 9.428 -0.314 RESID 19 (F): HA 5.647 5.647 5.385 0.262 RESID 19 (F): H 9.259 9.259 9.460 -0.201 RESID 20 (N): HA 4.375 4.375 4.249 0.126 RESID 20 (N): H 8.139 8.139 8.355 -0.216 RESID 21 (H): HA 4.115 4.115 4.680 -0.565 RESID 21 (H): H 8.143 8.143 8.678 -0.535 RESID 22 (I): HA 3.838 3.838 4.152 -0.314 RESID 22 (I): H 8.372 8.372 7.688 0.684 RESID 23 (T): HA 4.083 4.083 4.283 -0.200 RESID 23 (T): H 7.362 7.362 7.526 -0.164 RESID 24 (N): HA 4.130 4.130 3.487 0.643 RESID 24 (N): H 8.045 8.045 8.404 -0.359 RESID 25 (A): HA 4.470 4.470 4.264 0.206 RESID 25 (A): H 7.088 7.088 7.329 -0.241 RESID 26 (S): HA 6.050 6.050 5.756 0.294 RESID 26 (S): H 8.448 8.448 8.368 0.080 RESID 27 (Q): HA 5.081 5.081 4.546 0.535 RESID 27 (Q): H 9.549 9.549 9.145 0.404 RESID 28 (F): HA 4.828 4.828 4.585 0.243 RESID 28 (F): H 9.067 9.067 8.712 0.355 RESID 29 (E): HA 4.281 4.281 4.346 -0.065 RESID 29 (E): H 8.278 8.278 8.178 0.100 RESID 30 (R): HA 2.749 2.749 4.142 -1.393 RESID 30 (R): H 8.603 8.603 8.304 0.299 RESID 31 (P): HA 3.880 3.880 4.251 -0.371 RESID 32 (S): HA 4.300 4.300 4.542 -0.242 RESID 32 (S): H 8.254 8.254 8.312 -0.058 N HA C CA CB H RESID 3 (P): ----- 0.093 ----- ----- ----- ----- RESID 4 (P): ----- 0.088 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.311 RESID 6 (W): ----- 0.098 ----- ----- ----- -0.292 RESID 7 (E): ----- -0.041 ----- ----- ----- 0.430 RESID 8 (K): ----- 0.764 ----- ----- ----- 0.598 RESID 9 (R): ----- -0.028 ----- ----- ----- 0.030 RESID 10 (M): ----- 0.236 ----- ----- ----- -0.459 RESID 11 (F): ----- 0.029 ----- ----- ----- -0.250 RESID 12 (A): ----- 0.341 ----- ----- ----- 0.513 RESID 13 (N): ----- 0.066 ----- ----- ----- 0.366 RESID 14 (G): ----- ----- ----- ----- ----- 0.373 RESID 15 (T): ----- -0.373 ----- ----- ----- -0.315 RESID 16 (V): ----- -0.670 ----- ----- ----- 0.042 RESID 17 (Y): ----- -0.295 ----- ----- ----- -0.386 RESID 18 (Y): ----- 0.122 ----- ----- ----- -0.314 RESID 19 (F): ----- 0.262 ----- ----- ----- -0.201 RESID 20 (N): ----- 0.126 ----- ----- ----- -0.216 RESID 21 (H): ----- -0.565 ----- ----- ----- -0.535 RESID 22 (I): ----- -0.314 ----- ----- ----- 0.684 RESID 23 (T): ----- -0.200 ----- ----- ----- -0.164 RESID 24 (N): ----- 0.643 ----- ----- ----- -0.359 RESID 25 (A): ----- 0.206 ----- ----- ----- -0.241 RESID 26 (S): ----- 0.294 ----- ----- ----- 0.080 RESID 27 (Q): ----- 0.535 ----- ----- ----- 0.404 RESID 28 (F): ----- 0.243 ----- ----- ----- 0.355 RESID 29 (E): ----- -0.065 ----- ----- ----- 0.100 RESID 30 (R): ----- -1.393 ----- ----- ----- 0.299 RESID 31 (P): ----- -0.371 ----- ----- ----- ----- RESID 32 (S): ----- -0.242 ----- ----- ----- -0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 33 Average Difference: -0.018 +/- 0.422 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: 0.352 ppm Count: 27 Average Difference: -0.030 +/- 0.357 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.627 4.627 4.273 0.354 RESID 3 (P): HA 4.864 4.864 4.670 0.194 RESID 4 (P): HA 4.349 4.349 4.315 0.034 RESID 5 (G): H 8.823 8.823 8.568 0.255 RESID 6 (W): HA 5.167 5.167 4.815 0.352 RESID 6 (W): H 7.349 7.349 8.095 -0.746 RESID 7 (E): HA 4.797 4.797 4.740 0.057 RESID 7 (E): H 9.751 9.751 9.155 0.596 RESID 8 (K): HA 4.337 4.337 4.002 0.335 RESID 8 (K): H 8.960 8.960 8.713 0.247 RESID 9 (R): HA 4.398 4.398 4.320 0.078 RESID 9 (R): H 8.801 8.801 8.527 0.274 RESID 10 (M): HA 5.275 5.275 5.029 0.246 RESID 10 (M): H 8.068 8.068 8.026 0.042 RESID 11 (F): HA 4.811 4.811 4.721 0.090 RESID 11 (F): H 9.126 9.126 9.058 0.068 RESID 12 (A): HA 4.231 4.231 3.986 0.245 RESID 12 (A): H 9.154 9.154 8.830 0.324 RESID 13 (N): HA 4.630 4.630 4.646 -0.016 RESID 13 (N): H 8.024 8.024 8.034 -0.010 RESID 14 (G): H 8.402 8.402 8.048 0.354 RESID 15 (T): HA 4.276 4.276 4.528 -0.252 RESID 15 (T): H 7.864 7.864 7.874 -0.010 RESID 16 (V): HA 4.632 4.632 4.428 0.204 RESID 16 (V): H 8.675 8.675 8.490 0.185 RESID 17 (Y): HA 4.862 4.862 5.046 -0.184 RESID 17 (Y): H 8.641 8.641 8.489 0.152 RESID 18 (Y): HA 5.278 5.278 5.306 -0.028 RESID 18 (Y): H 9.114 9.114 9.287 -0.173 RESID 19 (F): HA 5.647 5.647 5.382 0.265 RESID 19 (F): H 9.259 9.259 9.478 -0.219 RESID 20 (N): HA 4.375 4.375 4.415 -0.040 RESID 20 (N): H 8.139 8.139 8.100 0.039 RESID 21 (H): HA 4.115 4.115 4.595 -0.480 RESID 21 (H): H 8.143 8.143 8.760 -0.617 RESID 22 (I): HA 3.838 3.838 4.263 -0.425 RESID 22 (I): H 8.372 8.372 7.753 0.619 RESID 23 (T): HA 4.083 4.083 4.316 -0.233 RESID 23 (T): H 7.362 7.362 7.585 -0.223 RESID 24 (N): HA 4.130 4.130 3.875 0.255 RESID 24 (N): H 8.045 8.045 8.527 -0.482 RESID 25 (A): HA 4.470 4.470 4.306 0.164 RESID 25 (A): H 7.088 7.088 7.287 -0.199 RESID 26 (S): HA 6.050 6.050 5.774 0.276 RESID 26 (S): H 8.448 8.448 8.413 0.035 RESID 27 (Q): HA 5.081 5.081 5.040 0.041 RESID 27 (Q): H 9.549 9.549 9.290 0.259 RESID 28 (F): HA 4.828 4.828 4.817 0.011 RESID 28 (F): H 9.067 9.067 9.190 -0.123 RESID 29 (E): HA 4.281 4.281 4.343 -0.062 RESID 29 (E): H 8.278 8.278 8.303 -0.025 RESID 30 (R): HA 2.749 2.749 3.823 -1.074 RESID 30 (R): H 8.603 8.603 8.567 0.036 RESID 31 (P): HA 3.880 3.880 4.243 -0.363 RESID 32 (S): HA 4.300 4.300 4.307 -0.007 RESID 32 (S): H 8.254 8.254 8.189 0.065 N HA C CA CB H RESID 3 (P): ----- 0.194 ----- ----- ----- ----- RESID 4 (P): ----- 0.034 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.255 RESID 6 (W): ----- 0.352 ----- ----- ----- -0.746 RESID 7 (E): ----- 0.057 ----- ----- ----- 0.596 RESID 8 (K): ----- 0.335 ----- ----- ----- 0.247 RESID 9 (R): ----- 0.078 ----- ----- ----- 0.274 RESID 10 (M): ----- 0.246 ----- ----- ----- 0.042 RESID 11 (F): ----- 0.090 ----- ----- ----- 0.068 RESID 12 (A): ----- 0.245 ----- ----- ----- 0.324 RESID 13 (N): ----- -0.016 ----- ----- ----- -0.010 RESID 14 (G): ----- ----- ----- ----- ----- 0.354 RESID 15 (T): ----- -0.252 ----- ----- ----- -0.010 RESID 16 (V): ----- 0.204 ----- ----- ----- 0.185 RESID 17 (Y): ----- -0.184 ----- ----- ----- 0.152 RESID 18 (Y): ----- -0.028 ----- ----- ----- -0.173 RESID 19 (F): ----- 0.265 ----- ----- ----- -0.219 RESID 20 (N): ----- -0.040 ----- ----- ----- 0.039 RESID 21 (H): ----- -0.480 ----- ----- ----- -0.617 RESID 22 (I): ----- -0.425 ----- ----- ----- 0.619 RESID 23 (T): ----- -0.233 ----- ----- ----- -0.223 RESID 24 (N): ----- 0.255 ----- ----- ----- -0.482 RESID 25 (A): ----- 0.164 ----- ----- ----- -0.199 RESID 26 (S): ----- 0.276 ----- ----- ----- 0.035 RESID 27 (Q): ----- 0.041 ----- ----- ----- 0.259 RESID 28 (F): ----- 0.011 ----- ----- ----- -0.123 RESID 29 (E): ----- -0.062 ----- ----- ----- -0.025 RESID 30 (R): ----- -1.074 ----- ----- ----- 0.036 RESID 31 (P): ----- -0.363 ----- ----- ----- ----- RESID 32 (S): ----- -0.007 ----- ----- ----- 0.065 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 33 Average Difference: -0.036 +/- 0.331 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: 0.314 ppm Count: 27 Average Difference: -0.027 +/- 0.319 ppm