For BMRB entry 17956: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.373 -0.060 RESID 3 (A): H 8.169 8.169 8.462 -0.293 RESID 4 (C): HA 4.840 4.840 4.710 0.130 RESID 4 (C): H 8.323 8.323 8.327 -0.004 RESID 5 (P): HA 4.328 4.328 4.467 -0.139 RESID 6 (R): HA 4.166 4.166 4.310 -0.144 RESID 6 (R): H 8.227 8.227 8.459 -0.232 RESID 7 (I): HA 4.273 4.273 4.410 -0.137 RESID 7 (I): H 7.688 7.688 8.649 -0.961 RESID 8 (L): HA 4.416 4.416 4.834 -0.418 RESID 8 (L): H 8.606 8.606 8.542 0.064 RESID 9 (K): HA 4.491 4.491 4.350 0.141 RESID 9 (K): H 8.898 8.898 7.628 1.270 RESID 10 (K): HA 4.233 4.233 4.075 0.158 RESID 10 (K): H 8.528 8.528 8.179 0.349 RESID 11 (C): HA 4.780 4.780 4.872 -0.092 RESID 11 (C): H 8.329 8.329 8.211 0.118 RESID 12 (R): HA 4.347 4.347 4.394 -0.047 RESID 12 (R): H 9.287 9.287 9.056 0.231 RESID 13 (R): HA 4.626 4.626 4.335 0.291 RESID 13 (R): H 7.963 7.963 7.316 0.647 RESID 14 (D): HA 4.030 4.030 4.412 -0.382 RESID 14 (D): H 9.243 9.243 8.822 0.421 RESID 15 (S): HA 4.201 4.201 4.222 -0.021 RESID 15 (S): H 8.090 8.090 8.278 -0.188 RESID 16 (D): HA 4.543 4.543 4.648 -0.105 RESID 16 (D): H 7.620 7.620 7.659 -0.039 RESID 17 (C): HA 4.976 4.976 4.712 0.264 RESID 17 (C): H 8.006 8.006 7.588 0.418 RESID 18 (P): HA 4.489 4.489 4.365 0.124 RESID 19 (G): H 8.408 8.408 8.475 -0.067 RESID 20 (E): HA 4.319 4.319 4.518 -0.199 RESID 20 (E): H 8.379 8.379 8.396 -0.017 RESID 21 (C): HA 4.580 4.580 4.415 0.165 RESID 21 (C): H 8.130 8.130 7.633 0.497 RESID 22 (I): HA 4.302 4.302 4.564 -0.262 RESID 22 (I): H 9.089 9.089 9.090 -0.001 RESID 23 (C): HA 4.835 4.835 4.415 0.420 RESID 23 (C): H 8.681 8.681 9.176 -0.495 RESID 24 (K): HA 4.229 4.229 4.257 -0.028 RESID 24 (K): H 8.097 8.097 8.780 -0.683 RESID 25 (G): H 8.754 8.754 8.801 -0.047 RESID 26 (N): HA 4.598 4.598 4.630 -0.032 RESID 26 (N): H 7.741 7.741 7.898 -0.157 RESID 27 (G): H 8.334 8.334 8.505 -0.171 RESID 28 (Y): HA 5.152 5.152 5.280 -0.128 RESID 28 (Y): H 7.196 7.196 7.724 -0.528 RESID 29 (C): HA 5.266 5.266 5.028 0.238 RESID 29 (C): H 8.640 8.640 8.681 -0.041 N HA C CA CB H RESID 4 (C): ----- 0.130 ----- ----- ----- -0.004 RESID 5 (P): ----- -0.139 ----- ----- ----- ----- RESID 6 (R): ----- -0.144 ----- ----- ----- -0.232 RESID 7 (I): ----- -0.137 ----- ----- ----- -0.961 RESID 8 (L): ----- -0.418 ----- ----- ----- 0.064 RESID 9 (K): ----- 0.141 ----- ----- ----- 1.270 RESID 10 (K): ----- 0.158 ----- ----- ----- 0.349 RESID 11 (C): ----- -0.092 ----- ----- ----- 0.118 RESID 12 (R): ----- -0.047 ----- ----- ----- 0.231 RESID 13 (R): ----- 0.291 ----- ----- ----- 0.647 RESID 14 (D): ----- -0.382 ----- ----- ----- 0.421 RESID 15 (S): ----- -0.021 ----- ----- ----- -0.188 RESID 16 (D): ----- -0.105 ----- ----- ----- -0.039 RESID 17 (C): ----- 0.264 ----- ----- ----- 0.418 RESID 18 (P): ----- 0.124 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.067 RESID 20 (E): ----- -0.199 ----- ----- ----- -0.017 RESID 21 (C): ----- 0.165 ----- ----- ----- 0.497 RESID 22 (I): ----- -0.262 ----- ----- ----- -0.001 RESID 23 (C): ----- 0.420 ----- ----- ----- -0.495 RESID 24 (K): ----- -0.028 ----- ----- ----- -0.683 RESID 25 (G): ----- ----- ----- ----- ----- -0.047 RESID 26 (N): ----- -0.032 ----- ----- ----- -0.157 RESID 27 (G): ----- ----- ----- ----- ----- -0.171 RESID 28 (Y): ----- -0.128 ----- ----- ----- -0.528 RESID 29 (C): ----- 0.238 ----- ----- ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 30 Average Difference: -0.009 +/- 0.198 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: 25 Average Difference: -0.004 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.561 -0.248 RESID 3 (A): H 8.169 8.169 9.450 -1.281 RESID 4 (C): HA 4.840 4.840 4.968 -0.128 RESID 4 (C): H 8.323 8.323 8.712 -0.389 RESID 5 (P): HA 4.328 4.328 4.610 -0.282 RESID 6 (R): HA 4.166 4.166 4.637 -0.471 RESID 6 (R): H 8.227 8.227 8.471 -0.244 RESID 7 (I): HA 4.273 4.273 4.477 -0.204 RESID 7 (I): H 7.688 7.688 8.566 -0.878 RESID 8 (L): HA 4.416 4.416 4.905 -0.489 RESID 8 (L): H 8.606 8.606 8.436 0.170 RESID 9 (K): HA 4.491 4.491 4.275 0.216 RESID 9 (K): H 8.898 8.898 8.383 0.515 RESID 10 (K): HA 4.233 4.233 4.320 -0.087 RESID 10 (K): H 8.528 8.528 8.105 0.423 RESID 11 (C): HA 4.780 4.780 4.908 -0.128 RESID 11 (C): H 8.329 8.329 8.346 -0.017 RESID 12 (R): HA 4.347 4.347 4.423 -0.076 RESID 12 (R): H 9.287 9.287 9.409 -0.122 RESID 13 (R): HA 4.626 4.626 4.479 0.147 RESID 13 (R): H 7.963 7.963 7.155 0.808 RESID 14 (D): HA 4.030 4.030 4.393 -0.363 RESID 14 (D): H 9.243 9.243 8.832 0.411 RESID 15 (S): HA 4.201 4.201 4.226 -0.025 RESID 15 (S): H 8.090 8.090 8.293 -0.203 RESID 16 (D): HA 4.543 4.543 4.722 -0.179 RESID 16 (D): H 7.620 7.620 7.705 -0.085 RESID 17 (C): HA 4.976 4.976 5.072 -0.096 RESID 17 (C): H 8.006 8.006 7.595 0.411 RESID 18 (P): HA 4.489 4.489 4.352 0.137 RESID 19 (G): H 8.408 8.408 8.454 -0.046 RESID 20 (E): HA 4.319 4.319 4.531 -0.212 RESID 20 (E): H 8.379 8.379 8.141 0.238 RESID 21 (C): HA 4.580 4.580 4.503 0.077 RESID 21 (C): H 8.130 8.130 7.708 0.422 RESID 22 (I): HA 4.302 4.302 4.633 -0.331 RESID 22 (I): H 9.089 9.089 8.935 0.154 RESID 23 (C): HA 4.835 4.835 4.710 0.125 RESID 23 (C): H 8.681 8.681 8.705 -0.024 RESID 24 (K): HA 4.229 4.229 4.339 -0.110 RESID 24 (K): H 8.097 8.097 8.702 -0.605 RESID 25 (G): H 8.754 8.754 8.785 -0.031 RESID 26 (N): HA 4.598 4.598 4.679 -0.081 RESID 26 (N): H 7.741 7.741 7.987 -0.246 RESID 27 (G): H 8.334 8.334 8.235 0.099 RESID 28 (Y): HA 5.152 5.152 5.326 -0.174 RESID 28 (Y): H 7.196 7.196 7.545 -0.349 RESID 29 (C): HA 5.266 5.266 4.985 0.281 RESID 29 (C): H 8.640 8.640 8.441 0.200 N HA C CA CB H RESID 4 (C): ----- -0.128 ----- ----- ----- -0.389 RESID 5 (P): ----- -0.282 ----- ----- ----- ----- RESID 6 (R): ----- -0.471 ----- ----- ----- -0.244 RESID 7 (I): ----- -0.204 ----- ----- ----- -0.878 RESID 8 (L): ----- -0.489 ----- ----- ----- 0.170 RESID 9 (K): ----- 0.216 ----- ----- ----- 0.515 RESID 10 (K): ----- -0.087 ----- ----- ----- 0.423 RESID 11 (C): ----- -0.128 ----- ----- ----- -0.017 RESID 12 (R): ----- -0.076 ----- ----- ----- -0.122 RESID 13 (R): ----- 0.147 ----- ----- ----- 0.808 RESID 14 (D): ----- -0.363 ----- ----- ----- 0.411 RESID 15 (S): ----- -0.025 ----- ----- ----- -0.203 RESID 16 (D): ----- -0.179 ----- ----- ----- -0.085 RESID 17 (C): ----- -0.096 ----- ----- ----- 0.411 RESID 18 (P): ----- 0.137 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.046 RESID 20 (E): ----- -0.212 ----- ----- ----- 0.238 RESID 21 (C): ----- 0.077 ----- ----- ----- 0.422 RESID 22 (I): ----- -0.331 ----- ----- ----- 0.154 RESID 23 (C): ----- 0.125 ----- ----- ----- -0.024 RESID 24 (K): ----- -0.110 ----- ----- ----- -0.605 RESID 25 (G): ----- ----- ----- ----- ----- -0.031 RESID 26 (N): ----- -0.081 ----- ----- ----- -0.246 RESID 27 (G): ----- ----- ----- ----- ----- 0.099 RESID 28 (Y): ----- -0.174 ----- ----- ----- -0.349 RESID 29 (C): ----- 0.281 ----- ----- ----- 0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 30 Average Difference: 0.065 +/- 0.211 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: 0.448 ppm Count: 25 Average Difference: 0.027 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.466 -0.153 RESID 3 (A): H 8.169 8.169 8.387 -0.218 RESID 4 (C): HA 4.840 4.840 4.809 0.031 RESID 4 (C): H 8.323 8.323 8.438 -0.115 RESID 5 (P): HA 4.328 4.328 4.510 -0.182 RESID 6 (R): HA 4.166 4.166 4.215 -0.049 RESID 6 (R): H 8.227 8.227 8.529 -0.302 RESID 7 (I): HA 4.273 4.273 4.421 -0.148 RESID 7 (I): H 7.688 7.688 8.624 -0.936 RESID 8 (L): HA 4.416 4.416 4.964 -0.548 RESID 8 (L): H 8.606 8.606 8.441 0.165 RESID 9 (K): HA 4.491 4.491 4.304 0.187 RESID 9 (K): H 8.898 8.898 8.107 0.791 RESID 10 (K): HA 4.233 4.233 4.146 0.087 RESID 10 (K): H 8.528 8.528 8.130 0.398 RESID 11 (C): HA 4.780 4.780 4.690 0.090 RESID 11 (C): H 8.329 8.329 8.156 0.173 RESID 12 (R): HA 4.347 4.347 4.445 -0.098 RESID 12 (R): H 9.287 9.287 8.874 0.413 RESID 13 (R): HA 4.626 4.626 4.460 0.166 RESID 13 (R): H 7.963 7.963 7.374 0.589 RESID 14 (D): HA 4.030 4.030 4.415 -0.385 RESID 14 (D): H 9.243 9.243 8.803 0.440 RESID 15 (S): HA 4.201 4.201 4.198 0.003 RESID 15 (S): H 8.090 8.090 8.300 -0.210 RESID 16 (D): HA 4.543 4.543 4.669 -0.126 RESID 16 (D): H 7.620 7.620 7.776 -0.156 RESID 17 (C): HA 4.976 4.976 4.770 0.206 RESID 17 (C): H 8.006 8.006 7.519 0.487 RESID 18 (P): HA 4.489 4.489 4.441 0.048 RESID 19 (G): H 8.408 8.408 8.521 -0.113 RESID 20 (E): HA 4.319 4.319 4.448 -0.129 RESID 20 (E): H 8.379 8.379 8.507 -0.128 RESID 21 (C): HA 4.580 4.580 4.492 0.088 RESID 21 (C): H 8.130 8.130 7.677 0.453 RESID 22 (I): HA 4.302 4.302 4.791 -0.489 RESID 22 (I): H 9.089 9.089 9.134 -0.045 RESID 23 (C): HA 4.835 4.835 4.423 0.412 RESID 23 (C): H 8.681 8.681 9.337 -0.656 RESID 24 (K): HA 4.229 4.229 4.314 -0.085 RESID 24 (K): H 8.097 8.097 8.371 -0.274 RESID 25 (G): H 8.754 8.754 8.791 -0.037 RESID 26 (N): HA 4.598 4.598 4.529 0.069 RESID 26 (N): H 7.741 7.741 7.950 -0.209 RESID 27 (G): H 8.334 8.334 8.436 -0.102 RESID 28 (Y): HA 5.152 5.152 5.444 -0.292 RESID 28 (Y): H 7.196 7.196 7.555 -0.359 RESID 29 (C): HA 5.266 5.266 4.992 0.274 RESID 29 (C): H 8.640 8.640 8.481 0.159 N HA C CA CB H RESID 4 (C): ----- 0.031 ----- ----- ----- -0.115 RESID 5 (P): ----- -0.182 ----- ----- ----- ----- RESID 6 (R): ----- -0.049 ----- ----- ----- -0.302 RESID 7 (I): ----- -0.148 ----- ----- ----- -0.936 RESID 8 (L): ----- -0.548 ----- ----- ----- 0.165 RESID 9 (K): ----- 0.187 ----- ----- ----- 0.791 RESID 10 (K): ----- 0.087 ----- ----- ----- 0.398 RESID 11 (C): ----- 0.090 ----- ----- ----- 0.173 RESID 12 (R): ----- -0.098 ----- ----- ----- 0.413 RESID 13 (R): ----- 0.166 ----- ----- ----- 0.589 RESID 14 (D): ----- -0.385 ----- ----- ----- 0.440 RESID 15 (S): ----- 0.003 ----- ----- ----- -0.210 RESID 16 (D): ----- -0.126 ----- ----- ----- -0.156 RESID 17 (C): ----- 0.206 ----- ----- ----- 0.487 RESID 18 (P): ----- 0.048 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.113 RESID 20 (E): ----- -0.129 ----- ----- ----- -0.128 RESID 21 (C): ----- 0.088 ----- ----- ----- 0.453 RESID 22 (I): ----- -0.489 ----- ----- ----- -0.045 RESID 23 (C): ----- 0.412 ----- ----- ----- -0.656 RESID 24 (K): ----- -0.085 ----- ----- ----- -0.274 RESID 25 (G): ----- ----- ----- ----- ----- -0.037 RESID 26 (N): ----- 0.069 ----- ----- ----- -0.209 RESID 27 (G): ----- ----- ----- ----- ----- -0.102 RESID 28 (Y): ----- -0.292 ----- ----- ----- -0.359 RESID 29 (C): ----- 0.274 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 30 Average Difference: 0.002 +/- 0.229 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: 25 Average Difference: -0.008 +/- 0.400 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.338 -0.025 RESID 3 (A): H 8.169 8.169 8.433 -0.264 RESID 4 (C): HA 4.840 4.840 4.729 0.111 RESID 4 (C): H 8.323 8.323 8.323 -0.000 RESID 5 (P): HA 4.328 4.328 4.527 -0.199 RESID 6 (R): HA 4.166 4.166 4.338 -0.172 RESID 6 (R): H 8.227 8.227 8.642 -0.415 RESID 7 (I): HA 4.273 4.273 4.267 0.006 RESID 7 (I): H 7.688 7.688 8.181 -0.493 RESID 8 (L): HA 4.416 4.416 4.719 -0.303 RESID 8 (L): H 8.606 8.606 8.387 0.219 RESID 9 (K): HA 4.491 4.491 4.259 0.232 RESID 9 (K): H 8.898 8.898 8.362 0.536 RESID 10 (K): HA 4.233 4.233 4.186 0.047 RESID 10 (K): H 8.528 8.528 8.097 0.431 RESID 11 (C): HA 4.780 4.780 5.067 -0.287 RESID 11 (C): H 8.329 8.329 8.169 0.160 RESID 12 (R): HA 4.347 4.347 4.362 -0.015 RESID 12 (R): H 9.287 9.287 9.537 -0.250 RESID 13 (R): HA 4.626 4.626 4.453 0.173 RESID 13 (R): H 7.963 7.963 7.179 0.784 RESID 14 (D): HA 4.030 4.030 4.444 -0.414 RESID 14 (D): H 9.243 9.243 8.802 0.441 RESID 15 (S): HA 4.201 4.201 4.223 -0.022 RESID 15 (S): H 8.090 8.090 8.300 -0.210 RESID 16 (D): HA 4.543 4.543 4.653 -0.110 RESID 16 (D): H 7.620 7.620 7.605 0.015 RESID 17 (C): HA 4.976 4.976 5.030 -0.054 RESID 17 (C): H 8.006 8.006 7.596 0.410 RESID 18 (P): HA 4.489 4.489 4.385 0.104 RESID 19 (G): H 8.408 8.408 8.488 -0.080 RESID 20 (E): HA 4.319 4.319 4.490 -0.171 RESID 20 (E): H 8.379 8.379 8.448 -0.069 RESID 21 (C): HA 4.580 4.580 4.269 0.311 RESID 21 (C): H 8.130 8.130 7.658 0.472 RESID 22 (I): HA 4.302 4.302 4.692 -0.391 RESID 22 (I): H 9.089 9.089 8.625 0.464 RESID 23 (C): HA 4.835 4.835 4.616 0.219 RESID 23 (C): H 8.681 8.681 8.769 -0.088 RESID 24 (K): HA 4.229 4.229 4.420 -0.191 RESID 24 (K): H 8.097 8.097 8.396 -0.299 RESID 25 (G): H 8.754 8.754 8.750 0.004 RESID 26 (N): HA 4.598 4.598 4.513 0.085 RESID 26 (N): H 7.741 7.741 7.901 -0.160 RESID 27 (G): H 8.334 8.334 8.459 -0.125 RESID 28 (Y): HA 5.152 5.152 5.265 -0.113 RESID 28 (Y): H 7.196 7.196 7.588 -0.392 RESID 29 (C): HA 5.266 5.266 4.759 0.507 RESID 29 (C): H 8.640 8.640 8.507 0.133 N HA C CA CB H RESID 4 (C): ----- 0.111 ----- ----- ----- -0.000 RESID 5 (P): ----- -0.199 ----- ----- ----- ----- RESID 6 (R): ----- -0.172 ----- ----- ----- -0.415 RESID 7 (I): ----- 0.006 ----- ----- ----- -0.493 RESID 8 (L): ----- -0.303 ----- ----- ----- 0.219 RESID 9 (K): ----- 0.232 ----- ----- ----- 0.536 RESID 10 (K): ----- 0.047 ----- ----- ----- 0.431 RESID 11 (C): ----- -0.287 ----- ----- ----- 0.160 RESID 12 (R): ----- -0.015 ----- ----- ----- -0.250 RESID 13 (R): ----- 0.173 ----- ----- ----- 0.784 RESID 14 (D): ----- -0.414 ----- ----- ----- 0.441 RESID 15 (S): ----- -0.022 ----- ----- ----- -0.210 RESID 16 (D): ----- -0.110 ----- ----- ----- 0.015 RESID 17 (C): ----- -0.054 ----- ----- ----- 0.410 RESID 18 (P): ----- 0.104 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.080 RESID 20 (E): ----- -0.171 ----- ----- ----- -0.069 RESID 21 (C): ----- 0.311 ----- ----- ----- 0.472 RESID 22 (I): ----- -0.391 ----- ----- ----- 0.464 RESID 23 (C): ----- 0.219 ----- ----- ----- -0.088 RESID 24 (K): ----- -0.191 ----- ----- ----- -0.299 RESID 25 (G): ----- ----- ----- ----- ----- 0.004 RESID 26 (N): ----- 0.085 ----- ----- ----- -0.160 RESID 27 (G): ----- ----- ----- ----- ----- -0.125 RESID 28 (Y): ----- -0.113 ----- ----- ----- -0.392 RESID 29 (C): ----- 0.507 ----- ----- ----- 0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 30 Average Difference: -0.002 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 25 Average Difference: -0.049 +/- 0.342 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.527 -0.214 RESID 3 (A): H 8.169 8.169 9.370 -1.201 RESID 4 (C): HA 4.840 4.840 4.827 0.013 RESID 4 (C): H 8.323 8.323 8.521 -0.198 RESID 5 (P): HA 4.328 4.328 4.556 -0.228 RESID 6 (R): HA 4.166 4.166 4.221 -0.055 RESID 6 (R): H 8.227 8.227 8.412 -0.185 RESID 7 (I): HA 4.273 4.273 4.406 -0.133 RESID 7 (I): H 7.688 7.688 8.404 -0.716 RESID 8 (L): HA 4.416 4.416 4.918 -0.502 RESID 8 (L): H 8.606 8.606 8.430 0.176 RESID 9 (K): HA 4.491 4.491 4.256 0.235 RESID 9 (K): H 8.898 8.898 8.034 0.864 RESID 10 (K): HA 4.233 4.233 4.232 0.001 RESID 10 (K): H 8.528 8.528 8.126 0.402 RESID 11 (C): HA 4.780 4.780 4.961 -0.181 RESID 11 (C): H 8.329 8.329 8.247 0.082 RESID 12 (R): HA 4.347 4.347 4.410 -0.063 RESID 12 (R): H 9.287 9.287 8.910 0.377 RESID 13 (R): HA 4.626 4.626 4.407 0.219 RESID 13 (R): H 7.963 7.963 7.376 0.587 RESID 14 (D): HA 4.030 4.030 4.398 -0.368 RESID 14 (D): H 9.243 9.243 8.821 0.422 RESID 15 (S): HA 4.201 4.201 4.218 -0.017 RESID 15 (S): H 8.090 8.090 8.371 -0.281 RESID 16 (D): HA 4.543 4.543 4.689 -0.146 RESID 16 (D): H 7.620 7.620 7.712 -0.092 RESID 17 (C): HA 4.976 4.976 4.694 0.282 RESID 17 (C): H 8.006 8.006 7.603 0.403 RESID 18 (P): HA 4.489 4.489 4.346 0.143 RESID 19 (G): H 8.408 8.408 8.460 -0.052 RESID 20 (E): HA 4.319 4.319 4.537 -0.218 RESID 20 (E): H 8.379 8.379 8.184 0.195 RESID 21 (C): HA 4.580 4.580 4.453 0.127 RESID 21 (C): H 8.130 8.130 7.704 0.426 RESID 22 (I): HA 4.302 4.302 4.844 -0.542 RESID 22 (I): H 9.089 9.089 9.023 0.066 RESID 23 (C): HA 4.835 4.835 4.616 0.219 RESID 23 (C): H 8.681 8.681 9.179 -0.498 RESID 24 (K): HA 4.229 4.229 4.474 -0.245 RESID 24 (K): H 8.097 8.097 8.426 -0.329 RESID 25 (G): H 8.754 8.754 8.911 -0.157 RESID 26 (N): HA 4.598 4.598 4.649 -0.051 RESID 26 (N): H 7.741 7.741 8.016 -0.275 RESID 27 (G): H 8.334 8.334 8.250 0.084 RESID 28 (Y): HA 5.152 5.152 5.245 -0.093 RESID 28 (Y): H 7.196 7.196 7.703 -0.507 RESID 29 (C): HA 5.266 5.266 5.066 0.200 RESID 29 (C): H 8.640 8.640 8.515 0.125 N HA C CA CB H RESID 4 (C): ----- 0.013 ----- ----- ----- -0.198 RESID 5 (P): ----- -0.228 ----- ----- ----- ----- RESID 6 (R): ----- -0.055 ----- ----- ----- -0.185 RESID 7 (I): ----- -0.133 ----- ----- ----- -0.716 RESID 8 (L): ----- -0.502 ----- ----- ----- 0.176 RESID 9 (K): ----- 0.235 ----- ----- ----- 0.864 RESID 10 (K): ----- 0.001 ----- ----- ----- 0.402 RESID 11 (C): ----- -0.181 ----- ----- ----- 0.082 RESID 12 (R): ----- -0.063 ----- ----- ----- 0.377 RESID 13 (R): ----- 0.219 ----- ----- ----- 0.587 RESID 14 (D): ----- -0.368 ----- ----- ----- 0.422 RESID 15 (S): ----- -0.017 ----- ----- ----- -0.281 RESID 16 (D): ----- -0.146 ----- ----- ----- -0.092 RESID 17 (C): ----- 0.282 ----- ----- ----- 0.403 RESID 18 (P): ----- 0.143 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.052 RESID 20 (E): ----- -0.218 ----- ----- ----- 0.195 RESID 21 (C): ----- 0.127 ----- ----- ----- 0.426 RESID 22 (I): ----- -0.542 ----- ----- ----- 0.066 RESID 23 (C): ----- 0.219 ----- ----- ----- -0.498 RESID 24 (K): ----- -0.245 ----- ----- ----- -0.329 RESID 25 (G): ----- ----- ----- ----- ----- -0.157 RESID 26 (N): ----- -0.051 ----- ----- ----- -0.275 RESID 27 (G): ----- ----- ----- ----- ----- 0.084 RESID 28 (Y): ----- -0.093 ----- ----- ----- -0.507 RESID 29 (C): ----- 0.200 ----- ----- ----- 0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 30 Average Difference: 0.031 +/- 0.221 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: 0.440 ppm Count: 25 Average Difference: 0.011 +/- 0.449 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.693 -0.380 RESID 3 (A): H 8.169 8.169 9.249 -1.080 RESID 4 (C): HA 4.840 4.840 4.896 -0.056 RESID 4 (C): H 8.323 8.323 8.650 -0.327 RESID 5 (P): HA 4.328 4.328 4.576 -0.248 RESID 6 (R): HA 4.166 4.166 4.471 -0.305 RESID 6 (R): H 8.227 8.227 8.357 -0.130 RESID 7 (I): HA 4.273 4.273 4.422 -0.149 RESID 7 (I): H 7.688 7.688 8.620 -0.932 RESID 8 (L): HA 4.416 4.416 4.927 -0.511 RESID 8 (L): H 8.606 8.606 8.419 0.187 RESID 9 (K): HA 4.491 4.491 4.343 0.148 RESID 9 (K): H 8.898 8.898 8.210 0.688 RESID 10 (K): HA 4.233 4.233 4.125 0.108 RESID 10 (K): H 8.528 8.528 8.301 0.227 RESID 11 (C): HA 4.780 4.780 5.542 -0.762 RESID 11 (C): H 8.329 8.329 8.272 0.057 RESID 12 (R): HA 4.347 4.347 4.448 -0.101 RESID 12 (R): H 9.287 9.287 8.812 0.475 RESID 13 (R): HA 4.626 4.626 4.355 0.271 RESID 13 (R): H 7.963 7.963 7.457 0.506 RESID 14 (D): HA 4.030 4.030 4.392 -0.362 RESID 14 (D): H 9.243 9.243 8.851 0.392 RESID 15 (S): HA 4.201 4.201 4.216 -0.015 RESID 15 (S): H 8.090 8.090 8.382 -0.292 RESID 16 (D): HA 4.543 4.543 4.658 -0.115 RESID 16 (D): H 7.620 7.620 7.745 -0.125 RESID 17 (C): HA 4.976 4.976 4.890 0.086 RESID 17 (C): H 8.006 8.006 7.623 0.383 RESID 18 (P): HA 4.489 4.489 4.378 0.111 RESID 19 (G): H 8.408 8.408 8.472 -0.064 RESID 20 (E): HA 4.319 4.319 4.527 -0.208 RESID 20 (E): H 8.379 8.379 8.262 0.117 RESID 21 (C): HA 4.580 4.580 4.431 0.149 RESID 21 (C): H 8.130 8.130 7.731 0.399 RESID 22 (I): HA 4.302 4.302 4.655 -0.353 RESID 22 (I): H 9.089 9.089 9.066 0.023 RESID 23 (C): HA 4.835 4.835 4.371 0.464 RESID 23 (C): H 8.681 8.681 9.256 -0.575 RESID 24 (K): HA 4.229 4.229 4.333 -0.104 RESID 24 (K): H 8.097 8.097 8.326 -0.229 RESID 25 (G): H 8.754 8.754 8.803 -0.049 RESID 26 (N): HA 4.598 4.598 4.601 -0.003 RESID 26 (N): H 7.741 7.741 8.094 -0.353 RESID 27 (G): H 8.334 8.334 8.410 -0.076 RESID 28 (Y): HA 5.152 5.152 5.349 -0.197 RESID 28 (Y): H 7.196 7.196 7.522 -0.326 RESID 29 (C): HA 5.266 5.266 5.001 0.265 RESID 29 (C): H 8.640 8.640 8.441 0.199 N HA C CA CB H RESID 4 (C): ----- -0.056 ----- ----- ----- -0.327 RESID 5 (P): ----- -0.248 ----- ----- ----- ----- RESID 6 (R): ----- -0.305 ----- ----- ----- -0.130 RESID 7 (I): ----- -0.149 ----- ----- ----- -0.932 RESID 8 (L): ----- -0.511 ----- ----- ----- 0.187 RESID 9 (K): ----- 0.148 ----- ----- ----- 0.688 RESID 10 (K): ----- 0.108 ----- ----- ----- 0.227 RESID 11 (C): ----- -0.762 ----- ----- ----- 0.057 RESID 12 (R): ----- -0.101 ----- ----- ----- 0.475 RESID 13 (R): ----- 0.271 ----- ----- ----- 0.506 RESID 14 (D): ----- -0.362 ----- ----- ----- 0.392 RESID 15 (S): ----- -0.015 ----- ----- ----- -0.292 RESID 16 (D): ----- -0.115 ----- ----- ----- -0.125 RESID 17 (C): ----- 0.086 ----- ----- ----- 0.383 RESID 18 (P): ----- 0.111 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.064 RESID 20 (E): ----- -0.208 ----- ----- ----- 0.117 RESID 21 (C): ----- 0.149 ----- ----- ----- 0.399 RESID 22 (I): ----- -0.353 ----- ----- ----- 0.023 RESID 23 (C): ----- 0.464 ----- ----- ----- -0.575 RESID 24 (K): ----- -0.104 ----- ----- ----- -0.229 RESID 25 (G): ----- ----- ----- ----- ----- -0.049 RESID 26 (N): ----- -0.003 ----- ----- ----- -0.353 RESID 27 (G): ----- ----- ----- ----- ----- -0.076 RESID 28 (Y): ----- -0.197 ----- ----- ----- -0.326 RESID 29 (C): ----- 0.265 ----- ----- ----- 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 30 Average Difference: 0.052 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 25 Average Difference: 0.036 +/- 0.429 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.472 -0.159 RESID 3 (A): H 8.169 8.169 8.427 -0.258 RESID 4 (C): HA 4.840 4.840 4.690 0.150 RESID 4 (C): H 8.323 8.323 8.398 -0.075 RESID 5 (P): HA 4.328 4.328 4.512 -0.184 RESID 6 (R): HA 4.166 4.166 4.285 -0.119 RESID 6 (R): H 8.227 8.227 8.440 -0.213 RESID 7 (I): HA 4.273 4.273 4.457 -0.184 RESID 7 (I): H 7.688 7.688 8.597 -0.909 RESID 8 (L): HA 4.416 4.416 4.870 -0.454 RESID 8 (L): H 8.606 8.606 8.623 -0.017 RESID 9 (K): HA 4.491 4.491 4.377 0.114 RESID 9 (K): H 8.898 8.898 7.575 1.323 RESID 10 (K): HA 4.233 4.233 3.989 0.244 RESID 10 (K): H 8.528 8.528 8.209 0.319 RESID 11 (C): HA 4.780 4.780 5.129 -0.349 RESID 11 (C): H 8.329 8.329 8.435 -0.106 RESID 12 (R): HA 4.347 4.347 4.431 -0.084 RESID 12 (R): H 9.287 9.287 9.404 -0.117 RESID 13 (R): HA 4.626 4.626 4.484 0.142 RESID 13 (R): H 7.963 7.963 7.175 0.788 RESID 14 (D): HA 4.030 4.030 4.399 -0.369 RESID 14 (D): H 9.243 9.243 8.819 0.424 RESID 15 (S): HA 4.201 4.201 4.200 0.001 RESID 15 (S): H 8.090 8.090 8.356 -0.266 RESID 16 (D): HA 4.543 4.543 4.642 -0.099 RESID 16 (D): H 7.620 7.620 7.763 -0.143 RESID 17 (C): HA 4.976 4.976 4.807 0.169 RESID 17 (C): H 8.006 8.006 7.548 0.458 RESID 18 (P): HA 4.489 4.489 4.462 0.027 RESID 19 (G): H 8.408 8.408 8.599 -0.191 RESID 20 (E): HA 4.319 4.319 4.478 -0.159 RESID 20 (E): H 8.379 8.379 8.462 -0.083 RESID 21 (C): HA 4.580 4.580 4.467 0.113 RESID 21 (C): H 8.130 8.130 7.669 0.461 RESID 22 (I): HA 4.302 4.302 4.778 -0.476 RESID 22 (I): H 9.089 9.089 9.057 0.032 RESID 23 (C): HA 4.835 4.835 4.585 0.250 RESID 23 (C): H 8.681 8.681 9.313 -0.632 RESID 24 (K): HA 4.229 4.229 4.441 -0.212 RESID 24 (K): H 8.097 8.097 8.329 -0.232 RESID 25 (G): H 8.754 8.754 8.784 -0.030 RESID 26 (N): HA 4.598 4.598 4.511 0.087 RESID 26 (N): H 7.741 7.741 7.967 -0.226 RESID 27 (G): H 8.334 8.334 8.459 -0.125 RESID 28 (Y): HA 5.152 5.152 5.494 -0.342 RESID 28 (Y): H 7.196 7.196 7.569 -0.373 RESID 29 (C): HA 5.266 5.266 5.039 0.227 RESID 29 (C): H 8.640 8.640 8.726 -0.086 N HA C CA CB H RESID 4 (C): ----- 0.150 ----- ----- ----- -0.075 RESID 5 (P): ----- -0.184 ----- ----- ----- ----- RESID 6 (R): ----- -0.119 ----- ----- ----- -0.213 RESID 7 (I): ----- -0.184 ----- ----- ----- -0.909 RESID 8 (L): ----- -0.454 ----- ----- ----- -0.017 RESID 9 (K): ----- 0.114 ----- ----- ----- 1.323 RESID 10 (K): ----- 0.244 ----- ----- ----- 0.319 RESID 11 (C): ----- -0.349 ----- ----- ----- -0.106 RESID 12 (R): ----- -0.084 ----- ----- ----- -0.117 RESID 13 (R): ----- 0.142 ----- ----- ----- 0.788 RESID 14 (D): ----- -0.369 ----- ----- ----- 0.424 RESID 15 (S): ----- 0.001 ----- ----- ----- -0.266 RESID 16 (D): ----- -0.099 ----- ----- ----- -0.143 RESID 17 (C): ----- 0.169 ----- ----- ----- 0.458 RESID 18 (P): ----- 0.027 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.191 RESID 20 (E): ----- -0.159 ----- ----- ----- -0.083 RESID 21 (C): ----- 0.113 ----- ----- ----- 0.461 RESID 22 (I): ----- -0.476 ----- ----- ----- 0.032 RESID 23 (C): ----- 0.250 ----- ----- ----- -0.632 RESID 24 (K): ----- -0.212 ----- ----- ----- -0.232 RESID 25 (G): ----- ----- ----- ----- ----- -0.030 RESID 26 (N): ----- 0.087 ----- ----- ----- -0.226 RESID 27 (G): ----- ----- ----- ----- ----- -0.125 RESID 28 (Y): ----- -0.342 ----- ----- ----- -0.373 RESID 29 (C): ----- 0.227 ----- ----- ----- -0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 30 Average Difference: 0.025 +/- 0.232 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: 0.440 ppm Count: 25 Average Difference: 0.011 +/- 0.449 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.479 -0.166 RESID 3 (A): H 8.169 8.169 8.593 -0.424 RESID 4 (C): HA 4.840 4.840 4.849 -0.009 RESID 4 (C): H 8.323 8.323 8.482 -0.159 RESID 5 (P): HA 4.328 4.328 4.490 -0.162 RESID 6 (R): HA 4.166 4.166 4.245 -0.079 RESID 6 (R): H 8.227 8.227 8.460 -0.233 RESID 7 (I): HA 4.273 4.273 4.420 -0.147 RESID 7 (I): H 7.688 7.688 8.193 -0.505 RESID 8 (L): HA 4.416 4.416 4.855 -0.439 RESID 8 (L): H 8.606 8.606 8.462 0.144 RESID 9 (K): HA 4.491 4.491 4.302 0.189 RESID 9 (K): H 8.898 8.898 8.484 0.414 RESID 10 (K): HA 4.233 4.233 3.896 0.337 RESID 10 (K): H 8.528 8.528 8.249 0.279 RESID 11 (C): HA 4.780 4.780 5.379 -0.599 RESID 11 (C): H 8.329 8.329 8.170 0.159 RESID 12 (R): HA 4.347 4.347 4.473 -0.126 RESID 12 (R): H 9.287 9.287 8.483 0.804 RESID 13 (R): HA 4.626 4.626 4.407 0.219 RESID 13 (R): H 7.963 7.963 7.240 0.723 RESID 14 (D): HA 4.030 4.030 4.399 -0.369 RESID 14 (D): H 9.243 9.243 8.853 0.390 RESID 15 (S): HA 4.201 4.201 4.214 -0.013 RESID 15 (S): H 8.090 8.090 8.347 -0.257 RESID 16 (D): HA 4.543 4.543 4.659 -0.116 RESID 16 (D): H 7.620 7.620 7.754 -0.134 RESID 17 (C): HA 4.976 4.976 4.899 0.076 RESID 17 (C): H 8.006 8.006 7.529 0.477 RESID 18 (P): HA 4.489 4.489 4.347 0.142 RESID 19 (G): H 8.408 8.408 8.549 -0.141 RESID 20 (E): HA 4.319 4.319 4.586 -0.267 RESID 20 (E): H 8.379 8.379 8.253 0.126 RESID 21 (C): HA 4.580 4.580 4.433 0.147 RESID 21 (C): H 8.130 8.130 7.707 0.423 RESID 22 (I): HA 4.302 4.302 4.804 -0.502 RESID 22 (I): H 9.089 9.089 8.968 0.121 RESID 23 (C): HA 4.835 4.835 4.606 0.229 RESID 23 (C): H 8.681 8.681 9.173 -0.492 RESID 24 (K): HA 4.229 4.229 4.543 -0.314 RESID 24 (K): H 8.097 8.097 8.263 -0.166 RESID 25 (G): H 8.754 8.754 8.915 -0.161 RESID 26 (N): HA 4.598 4.598 4.554 0.044 RESID 26 (N): H 7.741 7.741 7.775 -0.034 RESID 27 (G): H 8.334 8.334 8.493 -0.159 RESID 28 (Y): HA 5.152 5.152 5.442 -0.290 RESID 28 (Y): H 7.196 7.196 7.519 -0.323 RESID 29 (C): HA 5.266 5.266 5.117 0.149 RESID 29 (C): H 8.640 8.640 8.358 0.282 N HA C CA CB H RESID 4 (C): ----- -0.009 ----- ----- ----- -0.159 RESID 5 (P): ----- -0.162 ----- ----- ----- ----- RESID 6 (R): ----- -0.079 ----- ----- ----- -0.233 RESID 7 (I): ----- -0.147 ----- ----- ----- -0.505 RESID 8 (L): ----- -0.439 ----- ----- ----- 0.144 RESID 9 (K): ----- 0.189 ----- ----- ----- 0.414 RESID 10 (K): ----- 0.337 ----- ----- ----- 0.279 RESID 11 (C): ----- -0.599 ----- ----- ----- 0.159 RESID 12 (R): ----- -0.126 ----- ----- ----- 0.804 RESID 13 (R): ----- 0.219 ----- ----- ----- 0.723 RESID 14 (D): ----- -0.369 ----- ----- ----- 0.390 RESID 15 (S): ----- -0.013 ----- ----- ----- -0.257 RESID 16 (D): ----- -0.116 ----- ----- ----- -0.134 RESID 17 (C): ----- 0.076 ----- ----- ----- 0.477 RESID 18 (P): ----- 0.142 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.141 RESID 20 (E): ----- -0.267 ----- ----- ----- 0.126 RESID 21 (C): ----- 0.147 ----- ----- ----- 0.423 RESID 22 (I): ----- -0.502 ----- ----- ----- 0.121 RESID 23 (C): ----- 0.229 ----- ----- ----- -0.492 RESID 24 (K): ----- -0.314 ----- ----- ----- -0.166 RESID 25 (G): ----- ----- ----- ----- ----- -0.161 RESID 26 (N): ----- 0.044 ----- ----- ----- -0.034 RESID 27 (G): ----- ----- ----- ----- ----- -0.159 RESID 28 (Y): ----- -0.290 ----- ----- ----- -0.323 RESID 29 (C): ----- 0.149 ----- ----- ----- 0.282 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 30 Average Difference: 0.040 +/- 0.247 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: 0.357 ppm Count: 25 Average Difference: -0.046 +/- 0.361 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.405 -0.092 RESID 3 (A): H 8.169 8.169 8.519 -0.350 RESID 4 (C): HA 4.840 4.840 4.780 0.060 RESID 4 (C): H 8.323 8.323 8.436 -0.113 RESID 5 (P): HA 4.328 4.328 4.550 -0.222 RESID 6 (R): HA 4.166 4.166 4.379 -0.213 RESID 6 (R): H 8.227 8.227 8.621 -0.394 RESID 7 (I): HA 4.273 4.273 4.317 -0.044 RESID 7 (I): H 7.688 7.688 8.232 -0.544 RESID 8 (L): HA 4.416 4.416 4.874 -0.458 RESID 8 (L): H 8.606 8.606 8.457 0.149 RESID 9 (K): HA 4.491 4.491 4.246 0.245 RESID 9 (K): H 8.898 8.898 8.388 0.510 RESID 10 (K): HA 4.233 4.233 4.181 0.052 RESID 10 (K): H 8.528 8.528 7.979 0.549 RESID 11 (C): HA 4.780 4.780 5.084 -0.304 RESID 11 (C): H 8.329 8.329 8.198 0.131 RESID 12 (R): HA 4.347 4.347 4.379 -0.032 RESID 12 (R): H 9.287 9.287 9.411 -0.124 RESID 13 (R): HA 4.626 4.626 4.411 0.215 RESID 13 (R): H 7.963 7.963 7.348 0.615 RESID 14 (D): HA 4.030 4.030 4.398 -0.368 RESID 14 (D): H 9.243 9.243 8.735 0.508 RESID 15 (S): HA 4.201 4.201 4.203 -0.002 RESID 15 (S): H 8.090 8.090 8.355 -0.265 RESID 16 (D): HA 4.543 4.543 4.640 -0.097 RESID 16 (D): H 7.620 7.620 7.752 -0.132 RESID 17 (C): HA 4.976 4.976 4.817 0.159 RESID 17 (C): H 8.006 8.006 7.525 0.481 RESID 18 (P): HA 4.489 4.489 4.362 0.127 RESID 19 (G): H 8.408 8.408 8.512 -0.104 RESID 20 (E): HA 4.319 4.319 4.471 -0.152 RESID 20 (E): H 8.379 8.379 8.353 0.026 RESID 21 (C): HA 4.580 4.580 4.498 0.082 RESID 21 (C): H 8.130 8.130 7.769 0.361 RESID 22 (I): HA 4.302 4.302 4.654 -0.352 RESID 22 (I): H 9.089 9.089 9.132 -0.043 RESID 23 (C): HA 4.835 4.835 4.473 0.362 RESID 23 (C): H 8.681 8.681 9.379 -0.698 RESID 24 (K): HA 4.229 4.229 4.567 -0.338 RESID 24 (K): H 8.097 8.097 8.244 -0.147 RESID 25 (G): H 8.754 8.754 8.952 -0.198 RESID 26 (N): HA 4.598 4.598 4.547 0.051 RESID 26 (N): H 7.741 7.741 7.771 -0.030 RESID 27 (G): H 8.334 8.334 8.470 -0.136 RESID 28 (Y): HA 5.152 5.152 5.302 -0.150 RESID 28 (Y): H 7.196 7.196 7.562 -0.366 RESID 29 (C): HA 5.266 5.266 5.002 0.264 RESID 29 (C): H 8.640 8.640 8.462 0.178 N HA C CA CB H RESID 4 (C): ----- 0.060 ----- ----- ----- -0.113 RESID 5 (P): ----- -0.222 ----- ----- ----- ----- RESID 6 (R): ----- -0.213 ----- ----- ----- -0.394 RESID 7 (I): ----- -0.044 ----- ----- ----- -0.544 RESID 8 (L): ----- -0.458 ----- ----- ----- 0.149 RESID 9 (K): ----- 0.245 ----- ----- ----- 0.510 RESID 10 (K): ----- 0.052 ----- ----- ----- 0.549 RESID 11 (C): ----- -0.304 ----- ----- ----- 0.131 RESID 12 (R): ----- -0.032 ----- ----- ----- -0.124 RESID 13 (R): ----- 0.215 ----- ----- ----- 0.615 RESID 14 (D): ----- -0.368 ----- ----- ----- 0.508 RESID 15 (S): ----- -0.002 ----- ----- ----- -0.265 RESID 16 (D): ----- -0.097 ----- ----- ----- -0.132 RESID 17 (C): ----- 0.159 ----- ----- ----- 0.481 RESID 18 (P): ----- 0.127 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.104 RESID 20 (E): ----- -0.152 ----- ----- ----- 0.026 RESID 21 (C): ----- 0.082 ----- ----- ----- 0.361 RESID 22 (I): ----- -0.352 ----- ----- ----- -0.043 RESID 23 (C): ----- 0.362 ----- ----- ----- -0.698 RESID 24 (K): ----- -0.338 ----- ----- ----- -0.147 RESID 25 (G): ----- ----- ----- ----- ----- -0.198 RESID 26 (N): ----- 0.051 ----- ----- ----- -0.030 RESID 27 (G): ----- ----- ----- ----- ----- -0.136 RESID 28 (Y): ----- -0.150 ----- ----- ----- -0.366 RESID 29 (C): ----- 0.264 ----- ----- ----- 0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 30 Average Difference: 0.010 +/- 0.220 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: 0.348 ppm Count: 25 Average Difference: 0.006 +/- 0.356 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.521 -0.208 RESID 3 (A): H 8.169 8.169 9.003 -0.834 RESID 4 (C): HA 4.840 4.840 4.862 -0.022 RESID 4 (C): H 8.323 8.323 8.656 -0.333 RESID 5 (P): HA 4.328 4.328 4.721 -0.393 RESID 6 (R): HA 4.166 4.166 4.398 -0.232 RESID 6 (R): H 8.227 8.227 8.594 -0.367 RESID 7 (I): HA 4.273 4.273 4.261 0.012 RESID 7 (I): H 7.688 7.688 7.959 -0.271 RESID 8 (L): HA 4.416 4.416 4.755 -0.339 RESID 8 (L): H 8.606 8.606 8.366 0.240 RESID 9 (K): HA 4.491 4.491 4.233 0.258 RESID 9 (K): H 8.898 8.898 8.343 0.555 RESID 10 (K): HA 4.233 4.233 4.228 0.005 RESID 10 (K): H 8.528 8.528 8.026 0.502 RESID 11 (C): HA 4.780 4.780 4.523 0.257 RESID 11 (C): H 8.329 8.329 8.216 0.113 RESID 12 (R): HA 4.347 4.347 4.431 -0.084 RESID 12 (R): H 9.287 9.287 8.788 0.499 RESID 13 (R): HA 4.626 4.626 4.362 0.264 RESID 13 (R): H 7.963 7.963 7.400 0.563 RESID 14 (D): HA 4.030 4.030 4.407 -0.377 RESID 14 (D): H 9.243 9.243 8.830 0.413 RESID 15 (S): HA 4.201 4.201 4.226 -0.025 RESID 15 (S): H 8.090 8.090 8.289 -0.199 RESID 16 (D): HA 4.543 4.543 4.643 -0.100 RESID 16 (D): H 7.620 7.620 7.684 -0.064 RESID 17 (C): HA 4.976 4.976 4.817 0.159 RESID 17 (C): H 8.006 8.006 7.621 0.385 RESID 18 (P): HA 4.489 4.489 4.354 0.135 RESID 19 (G): H 8.408 8.408 8.455 -0.047 RESID 20 (E): HA 4.319 4.319 4.520 -0.201 RESID 20 (E): H 8.379 8.379 8.188 0.191 RESID 21 (C): HA 4.580 4.580 4.401 0.179 RESID 21 (C): H 8.130 8.130 7.671 0.459 RESID 22 (I): HA 4.302 4.302 4.565 -0.263 RESID 22 (I): H 9.089 9.089 9.076 0.013 RESID 23 (C): HA 4.835 4.835 4.596 0.239 RESID 23 (C): H 8.681 8.681 9.132 -0.451 RESID 24 (K): HA 4.229 4.229 4.526 -0.297 RESID 24 (K): H 8.097 8.097 8.533 -0.436 RESID 25 (G): H 8.754 8.754 8.909 -0.155 RESID 26 (N): HA 4.598 4.598 4.660 -0.062 RESID 26 (N): H 7.741 7.741 8.015 -0.274 RESID 27 (G): H 8.334 8.334 8.234 0.100 RESID 28 (Y): HA 5.152 5.152 5.256 -0.104 RESID 28 (Y): H 7.196 7.196 7.724 -0.528 RESID 29 (C): HA 5.266 5.266 4.943 0.323 RESID 29 (C): H 8.640 8.640 8.476 0.164 N HA C CA CB H RESID 4 (C): ----- -0.022 ----- ----- ----- -0.333 RESID 5 (P): ----- -0.393 ----- ----- ----- ----- RESID 6 (R): ----- -0.232 ----- ----- ----- -0.367 RESID 7 (I): ----- 0.012 ----- ----- ----- -0.271 RESID 8 (L): ----- -0.339 ----- ----- ----- 0.240 RESID 9 (K): ----- 0.258 ----- ----- ----- 0.555 RESID 10 (K): ----- 0.005 ----- ----- ----- 0.502 RESID 11 (C): ----- 0.257 ----- ----- ----- 0.113 RESID 12 (R): ----- -0.084 ----- ----- ----- 0.499 RESID 13 (R): ----- 0.264 ----- ----- ----- 0.563 RESID 14 (D): ----- -0.377 ----- ----- ----- 0.413 RESID 15 (S): ----- -0.025 ----- ----- ----- -0.199 RESID 16 (D): ----- -0.100 ----- ----- ----- -0.064 RESID 17 (C): ----- 0.159 ----- ----- ----- 0.385 RESID 18 (P): ----- 0.135 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.047 RESID 20 (E): ----- -0.201 ----- ----- ----- 0.191 RESID 21 (C): ----- 0.179 ----- ----- ----- 0.459 RESID 22 (I): ----- -0.263 ----- ----- ----- 0.013 RESID 23 (C): ----- 0.239 ----- ----- ----- -0.451 RESID 24 (K): ----- -0.297 ----- ----- ----- -0.436 RESID 25 (G): ----- ----- ----- ----- ----- -0.155 RESID 26 (N): ----- -0.062 ----- ----- ----- -0.274 RESID 27 (G): ----- ----- ----- ----- ----- 0.100 RESID 28 (Y): ----- -0.104 ----- ----- ----- -0.528 RESID 29 (C): ----- 0.323 ----- ----- ----- 0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 30 Average Difference: 0.006 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 25 Average Difference: -0.010 +/- 0.389 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.620 -0.307 RESID 3 (A): H 8.169 8.169 9.424 -1.255 RESID 4 (C): HA 4.840 4.840 4.838 0.002 RESID 4 (C): H 8.323 8.323 8.578 -0.255 RESID 5 (P): HA 4.328 4.328 4.585 -0.257 RESID 6 (R): HA 4.166 4.166 4.313 -0.147 RESID 6 (R): H 8.227 8.227 8.557 -0.330 RESID 7 (I): HA 4.273 4.273 4.218 0.055 RESID 7 (I): H 7.688 7.688 8.146 -0.458 RESID 8 (L): HA 4.416 4.416 4.854 -0.438 RESID 8 (L): H 8.606 8.606 8.313 0.293 RESID 9 (K): HA 4.491 4.491 4.349 0.142 RESID 9 (K): H 8.898 8.898 8.172 0.726 RESID 10 (K): HA 4.233 4.233 3.944 0.289 RESID 10 (K): H 8.528 8.528 8.201 0.327 RESID 11 (C): HA 4.780 4.780 4.647 0.133 RESID 11 (C): H 8.329 8.329 8.211 0.118 RESID 12 (R): HA 4.347 4.347 4.431 -0.084 RESID 12 (R): H 9.287 9.287 8.482 0.805 RESID 13 (R): HA 4.626 4.626 4.387 0.239 RESID 13 (R): H 7.963 7.963 7.494 0.469 RESID 14 (D): HA 4.030 4.030 4.411 -0.381 RESID 14 (D): H 9.243 9.243 8.853 0.390 RESID 15 (S): HA 4.201 4.201 4.213 -0.012 RESID 15 (S): H 8.090 8.090 8.352 -0.262 RESID 16 (D): HA 4.543 4.543 4.690 -0.147 RESID 16 (D): H 7.620 7.620 7.768 -0.148 RESID 17 (C): HA 4.976 4.976 4.783 0.193 RESID 17 (C): H 8.006 8.006 7.571 0.435 RESID 18 (P): HA 4.489 4.489 4.461 0.028 RESID 19 (G): H 8.408 8.408 8.549 -0.141 RESID 20 (E): HA 4.319 4.319 4.495 -0.176 RESID 20 (E): H 8.379 8.379 8.261 0.118 RESID 21 (C): HA 4.580 4.580 4.438 0.142 RESID 21 (C): H 8.130 8.130 7.653 0.477 RESID 22 (I): HA 4.302 4.302 4.558 -0.256 RESID 22 (I): H 9.089 9.089 9.020 0.069 RESID 23 (C): HA 4.835 4.835 4.391 0.444 RESID 23 (C): H 8.681 8.681 9.188 -0.507 RESID 24 (K): HA 4.229 4.229 4.562 -0.333 RESID 24 (K): H 8.097 8.097 8.326 -0.229 RESID 25 (G): H 8.754 8.754 8.975 -0.221 RESID 26 (N): HA 4.598 4.598 4.600 -0.002 RESID 26 (N): H 7.741 7.741 8.061 -0.320 RESID 27 (G): H 8.334 8.334 8.465 -0.131 RESID 28 (Y): HA 5.152 5.152 5.326 -0.174 RESID 28 (Y): H 7.196 7.196 7.538 -0.342 RESID 29 (C): HA 5.266 5.266 4.920 0.346 RESID 29 (C): H 8.640 8.640 8.456 0.184 N HA C CA CB H RESID 4 (C): ----- 0.002 ----- ----- ----- -0.255 RESID 5 (P): ----- -0.257 ----- ----- ----- ----- RESID 6 (R): ----- -0.147 ----- ----- ----- -0.330 RESID 7 (I): ----- 0.055 ----- ----- ----- -0.458 RESID 8 (L): ----- -0.438 ----- ----- ----- 0.293 RESID 9 (K): ----- 0.142 ----- ----- ----- 0.726 RESID 10 (K): ----- 0.289 ----- ----- ----- 0.327 RESID 11 (C): ----- 0.133 ----- ----- ----- 0.118 RESID 12 (R): ----- -0.084 ----- ----- ----- 0.805 RESID 13 (R): ----- 0.239 ----- ----- ----- 0.469 RESID 14 (D): ----- -0.381 ----- ----- ----- 0.390 RESID 15 (S): ----- -0.012 ----- ----- ----- -0.262 RESID 16 (D): ----- -0.147 ----- ----- ----- -0.148 RESID 17 (C): ----- 0.193 ----- ----- ----- 0.435 RESID 18 (P): ----- 0.028 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.141 RESID 20 (E): ----- -0.176 ----- ----- ----- 0.118 RESID 21 (C): ----- 0.142 ----- ----- ----- 0.477 RESID 22 (I): ----- -0.256 ----- ----- ----- 0.069 RESID 23 (C): ----- 0.444 ----- ----- ----- -0.507 RESID 24 (K): ----- -0.333 ----- ----- ----- -0.229 RESID 25 (G): ----- ----- ----- ----- ----- -0.221 RESID 26 (N): ----- -0.002 ----- ----- ----- -0.320 RESID 27 (G): ----- ----- ----- ----- ----- -0.131 RESID 28 (Y): ----- -0.174 ----- ----- ----- -0.342 RESID 29 (C): ----- 0.346 ----- ----- ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 30 Average Difference: -0.008 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 25 Average Difference: 0.008 +/- 0.451 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.694 -0.381 RESID 3 (A): H 8.169 8.169 9.209 -1.040 RESID 4 (C): HA 4.840 4.840 4.885 -0.045 RESID 4 (C): H 8.323 8.323 8.601 -0.278 RESID 5 (P): HA 4.328 4.328 4.562 -0.234 RESID 6 (R): HA 4.166 4.166 4.472 -0.306 RESID 6 (R): H 8.227 8.227 8.347 -0.120 RESID 7 (I): HA 4.273 4.273 4.442 -0.169 RESID 7 (I): H 7.688 7.688 8.530 -0.842 RESID 8 (L): HA 4.416 4.416 4.956 -0.540 RESID 8 (L): H 8.606 8.606 8.409 0.197 RESID 9 (K): HA 4.491 4.491 4.352 0.139 RESID 9 (K): H 8.898 8.898 8.197 0.701 RESID 10 (K): HA 4.233 4.233 3.874 0.359 RESID 10 (K): H 8.528 8.528 8.179 0.349 RESID 11 (C): HA 4.780 4.780 4.540 0.240 RESID 11 (C): H 8.329 8.329 8.153 0.176 RESID 12 (R): HA 4.347 4.347 4.420 -0.073 RESID 12 (R): H 9.287 9.287 8.730 0.557 RESID 13 (R): HA 4.626 4.626 4.337 0.289 RESID 13 (R): H 7.963 7.963 7.393 0.570 RESID 14 (D): HA 4.030 4.030 4.373 -0.343 RESID 14 (D): H 9.243 9.243 8.856 0.387 RESID 15 (S): HA 4.201 4.201 4.213 -0.012 RESID 15 (S): H 8.090 8.090 8.359 -0.269 RESID 16 (D): HA 4.543 4.543 4.673 -0.130 RESID 16 (D): H 7.620 7.620 7.762 -0.142 RESID 17 (C): HA 4.976 4.976 4.812 0.164 RESID 17 (C): H 8.006 8.006 7.573 0.433 RESID 18 (P): HA 4.489 4.489 4.449 0.040 RESID 19 (G): H 8.408 8.408 8.588 -0.180 RESID 20 (E): HA 4.319 4.319 4.494 -0.175 RESID 20 (E): H 8.379 8.379 8.360 0.019 RESID 21 (C): HA 4.580 4.580 4.486 0.094 RESID 21 (C): H 8.130 8.130 7.632 0.498 RESID 22 (I): HA 4.302 4.302 4.677 -0.375 RESID 22 (I): H 9.089 9.089 8.895 0.194 RESID 23 (C): HA 4.835 4.835 4.502 0.333 RESID 23 (C): H 8.681 8.681 8.670 0.011 RESID 24 (K): HA 4.229 4.229 4.555 -0.326 RESID 24 (K): H 8.097 8.097 8.326 -0.229 RESID 25 (G): H 8.754 8.754 8.960 -0.206 RESID 26 (N): HA 4.598 4.598 4.545 0.053 RESID 26 (N): H 7.741 7.741 7.777 -0.036 RESID 27 (G): H 8.334 8.334 8.439 -0.105 RESID 28 (Y): HA 5.152 5.152 5.348 -0.196 RESID 28 (Y): H 7.196 7.196 7.531 -0.335 RESID 29 (C): HA 5.266 5.266 5.178 0.088 RESID 29 (C): H 8.640 8.640 8.457 0.183 N HA C CA CB H RESID 4 (C): ----- -0.045 ----- ----- ----- -0.278 RESID 5 (P): ----- -0.234 ----- ----- ----- ----- RESID 6 (R): ----- -0.306 ----- ----- ----- -0.120 RESID 7 (I): ----- -0.169 ----- ----- ----- -0.842 RESID 8 (L): ----- -0.540 ----- ----- ----- 0.197 RESID 9 (K): ----- 0.139 ----- ----- ----- 0.701 RESID 10 (K): ----- 0.359 ----- ----- ----- 0.349 RESID 11 (C): ----- 0.240 ----- ----- ----- 0.176 RESID 12 (R): ----- -0.073 ----- ----- ----- 0.557 RESID 13 (R): ----- 0.289 ----- ----- ----- 0.570 RESID 14 (D): ----- -0.343 ----- ----- ----- 0.387 RESID 15 (S): ----- -0.012 ----- ----- ----- -0.269 RESID 16 (D): ----- -0.130 ----- ----- ----- -0.142 RESID 17 (C): ----- 0.164 ----- ----- ----- 0.433 RESID 18 (P): ----- 0.040 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.180 RESID 20 (E): ----- -0.175 ----- ----- ----- 0.019 RESID 21 (C): ----- 0.094 ----- ----- ----- 0.498 RESID 22 (I): ----- -0.375 ----- ----- ----- 0.194 RESID 23 (C): ----- 0.333 ----- ----- ----- 0.011 RESID 24 (K): ----- -0.326 ----- ----- ----- -0.229 RESID 25 (G): ----- ----- ----- ----- ----- -0.206 RESID 26 (N): ----- 0.053 ----- ----- ----- -0.036 RESID 27 (G): ----- ----- ----- ----- ----- -0.105 RESID 28 (Y): ----- -0.196 ----- ----- ----- -0.335 RESID 29 (C): ----- 0.088 ----- ----- ----- 0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 30 Average Difference: 0.019 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 25 Average Difference: -0.020 +/- 0.418 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.490 -0.177 RESID 3 (A): H 8.169 8.169 9.393 -1.224 RESID 4 (C): HA 4.840 4.840 4.820 0.020 RESID 4 (C): H 8.323 8.323 8.536 -0.213 RESID 5 (P): HA 4.328 4.328 4.551 -0.223 RESID 6 (R): HA 4.166 4.166 4.325 -0.159 RESID 6 (R): H 8.227 8.227 8.608 -0.381 RESID 7 (I): HA 4.273 4.273 4.379 -0.106 RESID 7 (I): H 7.688 7.688 8.262 -0.574 RESID 8 (L): HA 4.416 4.416 4.877 -0.461 RESID 8 (L): H 8.606 8.606 8.463 0.143 RESID 9 (K): HA 4.491 4.491 4.249 0.242 RESID 9 (K): H 8.898 8.898 8.355 0.543 RESID 10 (K): HA 4.233 4.233 4.324 -0.091 RESID 10 (K): H 8.528 8.528 8.039 0.489 RESID 11 (C): HA 4.780 4.780 5.148 -0.368 RESID 11 (C): H 8.329 8.329 8.152 0.177 RESID 12 (R): HA 4.347 4.347 4.446 -0.099 RESID 12 (R): H 9.287 9.287 8.713 0.574 RESID 13 (R): HA 4.626 4.626 4.426 0.200 RESID 13 (R): H 7.963 7.963 7.225 0.738 RESID 14 (D): HA 4.030 4.030 4.416 -0.386 RESID 14 (D): H 9.243 9.243 8.835 0.408 RESID 15 (S): HA 4.201 4.201 4.196 0.005 RESID 15 (S): H 8.090 8.090 8.328 -0.238 RESID 16 (D): HA 4.543 4.543 4.655 -0.112 RESID 16 (D): H 7.620 7.620 7.787 -0.167 RESID 17 (C): HA 4.976 4.976 4.611 0.365 RESID 17 (C): H 8.006 8.006 7.618 0.388 RESID 18 (P): HA 4.489 4.489 4.460 0.029 RESID 19 (G): H 8.408 8.408 8.546 -0.138 RESID 20 (E): HA 4.319 4.319 4.509 -0.190 RESID 20 (E): H 8.379 8.379 8.220 0.159 RESID 21 (C): HA 4.580 4.580 4.495 0.085 RESID 21 (C): H 8.130 8.130 7.697 0.433 RESID 22 (I): HA 4.302 4.302 4.547 -0.245 RESID 22 (I): H 9.089 9.089 8.954 0.135 RESID 23 (C): HA 4.835 4.835 4.606 0.229 RESID 23 (C): H 8.681 8.681 9.196 -0.515 RESID 24 (K): HA 4.229 4.229 4.452 -0.224 RESID 24 (K): H 8.097 8.097 8.395 -0.298 RESID 25 (G): H 8.754 8.754 8.788 -0.034 RESID 26 (N): HA 4.598 4.598 4.544 0.054 RESID 26 (N): H 7.741 7.741 7.765 -0.024 RESID 27 (G): H 8.334 8.334 8.473 -0.139 RESID 28 (Y): HA 5.152 5.152 5.352 -0.200 RESID 28 (Y): H 7.196 7.196 7.539 -0.343 RESID 29 (C): HA 5.266 5.266 4.997 0.269 RESID 29 (C): H 8.640 8.640 8.416 0.224 N HA C CA CB H RESID 4 (C): ----- 0.020 ----- ----- ----- -0.213 RESID 5 (P): ----- -0.223 ----- ----- ----- ----- RESID 6 (R): ----- -0.159 ----- ----- ----- -0.381 RESID 7 (I): ----- -0.106 ----- ----- ----- -0.574 RESID 8 (L): ----- -0.461 ----- ----- ----- 0.143 RESID 9 (K): ----- 0.242 ----- ----- ----- 0.543 RESID 10 (K): ----- -0.091 ----- ----- ----- 0.489 RESID 11 (C): ----- -0.368 ----- ----- ----- 0.177 RESID 12 (R): ----- -0.099 ----- ----- ----- 0.574 RESID 13 (R): ----- 0.200 ----- ----- ----- 0.738 RESID 14 (D): ----- -0.386 ----- ----- ----- 0.408 RESID 15 (S): ----- 0.005 ----- ----- ----- -0.238 RESID 16 (D): ----- -0.112 ----- ----- ----- -0.167 RESID 17 (C): ----- 0.365 ----- ----- ----- 0.388 RESID 18 (P): ----- 0.029 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.138 RESID 20 (E): ----- -0.190 ----- ----- ----- 0.159 RESID 21 (C): ----- 0.085 ----- ----- ----- 0.433 RESID 22 (I): ----- -0.245 ----- ----- ----- 0.135 RESID 23 (C): ----- 0.229 ----- ----- ----- -0.515 RESID 24 (K): ----- -0.224 ----- ----- ----- -0.298 RESID 25 (G): ----- ----- ----- ----- ----- -0.034 RESID 26 (N): ----- 0.054 ----- ----- ----- -0.024 RESID 27 (G): ----- ----- ----- ----- ----- -0.139 RESID 28 (Y): ----- -0.200 ----- ----- ----- -0.343 RESID 29 (C): ----- 0.269 ----- ----- ----- 0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 30 Average Difference: 0.018 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 25 Average Difference: -0.005 +/- 0.441 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.510 -0.197 RESID 3 (A): H 8.169 8.169 8.892 -0.723 RESID 4 (C): HA 4.840 4.840 4.853 -0.013 RESID 4 (C): H 8.323 8.323 8.505 -0.182 RESID 5 (P): HA 4.328 4.328 4.566 -0.238 RESID 6 (R): HA 4.166 4.166 4.291 -0.125 RESID 6 (R): H 8.227 8.227 8.543 -0.316 RESID 7 (I): HA 4.273 4.273 4.405 -0.132 RESID 7 (I): H 7.688 7.688 8.551 -0.863 RESID 8 (L): HA 4.416 4.416 4.942 -0.526 RESID 8 (L): H 8.606 8.606 8.479 0.127 RESID 9 (K): HA 4.491 4.491 4.301 0.190 RESID 9 (K): H 8.898 8.898 8.138 0.760 RESID 10 (K): HA 4.233 4.233 4.041 0.192 RESID 10 (K): H 8.528 8.528 8.129 0.399 RESID 11 (C): HA 4.780 4.780 4.854 -0.074 RESID 11 (C): H 8.329 8.329 8.162 0.167 RESID 12 (R): HA 4.347 4.347 4.403 -0.056 RESID 12 (R): H 9.287 9.287 8.906 0.381 RESID 13 (R): HA 4.626 4.626 4.438 0.188 RESID 13 (R): H 7.963 7.963 7.206 0.757 RESID 14 (D): HA 4.030 4.030 4.399 -0.369 RESID 14 (D): H 9.243 9.243 8.821 0.422 RESID 15 (S): HA 4.201 4.201 4.267 -0.066 RESID 15 (S): H 8.090 8.090 8.451 -0.361 RESID 16 (D): HA 4.543 4.543 4.700 -0.157 RESID 16 (D): H 7.620 7.620 7.626 -0.006 RESID 17 (C): HA 4.976 4.976 4.718 0.258 RESID 17 (C): H 8.006 8.006 7.605 0.401 RESID 18 (P): HA 4.489 4.489 4.333 0.156 RESID 19 (G): H 8.408 8.408 8.619 -0.211 RESID 20 (E): HA 4.319 4.319 4.450 -0.131 RESID 20 (E): H 8.379 8.379 8.296 0.083 RESID 21 (C): HA 4.580 4.580 4.311 0.269 RESID 21 (C): H 8.130 8.130 7.675 0.455 RESID 22 (I): HA 4.302 4.302 4.658 -0.356 RESID 22 (I): H 9.089 9.089 8.801 0.288 RESID 23 (C): HA 4.835 4.835 4.677 0.158 RESID 23 (C): H 8.681 8.681 9.165 -0.484 RESID 24 (K): HA 4.229 4.229 4.392 -0.163 RESID 24 (K): H 8.097 8.097 8.437 -0.340 RESID 25 (G): H 8.754 8.754 8.791 -0.037 RESID 26 (N): HA 4.598 4.598 4.544 0.054 RESID 26 (N): H 7.741 7.741 7.765 -0.024 RESID 27 (G): H 8.334 8.334 8.463 -0.129 RESID 28 (Y): HA 5.152 5.152 5.310 -0.158 RESID 28 (Y): H 7.196 7.196 7.581 -0.385 RESID 29 (C): HA 5.266 5.266 5.128 0.138 RESID 29 (C): H 8.640 8.640 8.529 0.111 N HA C CA CB H RESID 4 (C): ----- -0.013 ----- ----- ----- -0.182 RESID 5 (P): ----- -0.238 ----- ----- ----- ----- RESID 6 (R): ----- -0.125 ----- ----- ----- -0.316 RESID 7 (I): ----- -0.132 ----- ----- ----- -0.863 RESID 8 (L): ----- -0.526 ----- ----- ----- 0.127 RESID 9 (K): ----- 0.190 ----- ----- ----- 0.760 RESID 10 (K): ----- 0.192 ----- ----- ----- 0.399 RESID 11 (C): ----- -0.074 ----- ----- ----- 0.167 RESID 12 (R): ----- -0.056 ----- ----- ----- 0.381 RESID 13 (R): ----- 0.188 ----- ----- ----- 0.757 RESID 14 (D): ----- -0.369 ----- ----- ----- 0.422 RESID 15 (S): ----- -0.066 ----- ----- ----- -0.361 RESID 16 (D): ----- -0.157 ----- ----- ----- -0.006 RESID 17 (C): ----- 0.258 ----- ----- ----- 0.401 RESID 18 (P): ----- 0.156 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.211 RESID 20 (E): ----- -0.131 ----- ----- ----- 0.083 RESID 21 (C): ----- 0.269 ----- ----- ----- 0.455 RESID 22 (I): ----- -0.356 ----- ----- ----- 0.288 RESID 23 (C): ----- 0.158 ----- ----- ----- -0.484 RESID 24 (K): ----- -0.163 ----- ----- ----- -0.340 RESID 25 (G): ----- ----- ----- ----- ----- -0.037 RESID 26 (N): ----- 0.054 ----- ----- ----- -0.024 RESID 27 (G): ----- ----- ----- ----- ----- -0.129 RESID 28 (Y): ----- -0.158 ----- ----- ----- -0.385 RESID 29 (C): ----- 0.138 ----- ----- ----- 0.111 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 30 Average Difference: 0.012 +/- 0.210 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: 0.412 ppm Count: 25 Average Difference: -0.012 +/- 0.420 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.514 -0.201 RESID 3 (A): H 8.169 8.169 8.739 -0.570 RESID 4 (C): HA 4.840 4.840 4.795 0.045 RESID 4 (C): H 8.323 8.323 8.540 -0.217 RESID 5 (P): HA 4.328 4.328 4.571 -0.243 RESID 6 (R): HA 4.166 4.166 4.595 -0.429 RESID 6 (R): H 8.227 8.227 8.411 -0.184 RESID 7 (I): HA 4.273 4.273 4.445 -0.172 RESID 7 (I): H 7.688 7.688 8.658 -0.970 RESID 8 (L): HA 4.416 4.416 4.955 -0.539 RESID 8 (L): H 8.606 8.606 8.441 0.165 RESID 9 (K): HA 4.491 4.491 4.298 0.193 RESID 9 (K): H 8.898 8.898 7.872 1.026 RESID 10 (K): HA 4.233 4.233 3.790 0.443 RESID 10 (K): H 8.528 8.528 8.278 0.250 RESID 11 (C): HA 4.780 4.780 5.248 -0.468 RESID 11 (C): H 8.329 8.329 8.125 0.204 RESID 12 (R): HA 4.347 4.347 4.450 -0.103 RESID 12 (R): H 9.287 9.287 8.576 0.711 RESID 13 (R): HA 4.626 4.626 4.406 0.220 RESID 13 (R): H 7.963 7.963 7.407 0.556 RESID 14 (D): HA 4.030 4.030 4.376 -0.346 RESID 14 (D): H 9.243 9.243 8.828 0.415 RESID 15 (S): HA 4.201 4.201 4.205 -0.004 RESID 15 (S): H 8.090 8.090 8.339 -0.249 RESID 16 (D): HA 4.543 4.543 4.674 -0.131 RESID 16 (D): H 7.620 7.620 7.773 -0.153 RESID 17 (C): HA 4.976 4.976 4.956 0.020 RESID 17 (C): H 8.006 8.006 7.665 0.341 RESID 18 (P): HA 4.489 4.489 4.331 0.158 RESID 19 (G): H 8.408 8.408 8.613 -0.205 RESID 20 (E): HA 4.319 4.319 4.455 -0.136 RESID 20 (E): H 8.379 8.379 8.307 0.072 RESID 21 (C): HA 4.580 4.580 4.329 0.251 RESID 21 (C): H 8.130 8.130 7.757 0.373 RESID 22 (I): HA 4.302 4.302 4.893 -0.591 RESID 22 (I): H 9.089 9.089 8.693 0.396 RESID 23 (C): HA 4.835 4.835 4.570 0.265 RESID 23 (C): H 8.681 8.681 8.663 0.018 RESID 24 (K): HA 4.229 4.229 4.548 -0.319 RESID 24 (K): H 8.097 8.097 8.302 -0.205 RESID 25 (G): H 8.754 8.754 8.919 -0.165 RESID 26 (N): HA 4.598 4.598 4.544 0.054 RESID 26 (N): H 7.741 7.741 7.770 -0.029 RESID 27 (G): H 8.334 8.334 8.522 -0.188 RESID 28 (Y): HA 5.152 5.152 5.521 -0.369 RESID 28 (Y): H 7.196 7.196 7.530 -0.334 RESID 29 (C): HA 5.266 5.266 5.091 0.175 RESID 29 (C): H 8.640 8.640 8.444 0.196 N HA C CA CB H RESID 4 (C): ----- 0.045 ----- ----- ----- -0.217 RESID 5 (P): ----- -0.243 ----- ----- ----- ----- RESID 6 (R): ----- -0.429 ----- ----- ----- -0.184 RESID 7 (I): ----- -0.172 ----- ----- ----- -0.970 RESID 8 (L): ----- -0.539 ----- ----- ----- 0.165 RESID 9 (K): ----- 0.193 ----- ----- ----- 1.026 RESID 10 (K): ----- 0.443 ----- ----- ----- 0.250 RESID 11 (C): ----- -0.468 ----- ----- ----- 0.204 RESID 12 (R): ----- -0.103 ----- ----- ----- 0.711 RESID 13 (R): ----- 0.220 ----- ----- ----- 0.556 RESID 14 (D): ----- -0.346 ----- ----- ----- 0.415 RESID 15 (S): ----- -0.004 ----- ----- ----- -0.249 RESID 16 (D): ----- -0.131 ----- ----- ----- -0.153 RESID 17 (C): ----- 0.020 ----- ----- ----- 0.341 RESID 18 (P): ----- 0.158 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.205 RESID 20 (E): ----- -0.136 ----- ----- ----- 0.072 RESID 21 (C): ----- 0.251 ----- ----- ----- 0.373 RESID 22 (I): ----- -0.591 ----- ----- ----- 0.396 RESID 23 (C): ----- 0.265 ----- ----- ----- 0.018 RESID 24 (K): ----- -0.319 ----- ----- ----- -0.205 RESID 25 (G): ----- ----- ----- ----- ----- -0.165 RESID 26 (N): ----- 0.054 ----- ----- ----- -0.029 RESID 27 (G): ----- ----- ----- ----- ----- -0.188 RESID 28 (Y): ----- -0.369 ----- ----- ----- -0.334 RESID 29 (C): ----- 0.175 ----- ----- ----- 0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 30 Average Difference: 0.046 +/- 0.274 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: 0.416 ppm Count: 25 Average Difference: -0.050 +/- 0.421 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.380 -0.067 RESID 3 (A): H 8.169 8.169 8.478 -0.309 RESID 4 (C): HA 4.840 4.840 4.633 0.207 RESID 4 (C): H 8.323 8.323 8.359 -0.036 RESID 5 (P): HA 4.328 4.328 4.469 -0.141 RESID 6 (R): HA 4.166 4.166 4.314 -0.148 RESID 6 (R): H 8.227 8.227 8.407 -0.180 RESID 7 (I): HA 4.273 4.273 4.418 -0.145 RESID 7 (I): H 7.688 7.688 8.706 -1.018 RESID 8 (L): HA 4.416 4.416 4.861 -0.445 RESID 8 (L): H 8.606 8.606 8.540 0.066 RESID 9 (K): HA 4.491 4.491 4.358 0.133 RESID 9 (K): H 8.898 8.898 7.605 1.293 RESID 10 (K): HA 4.233 4.233 3.943 0.290 RESID 10 (K): H 8.528 8.528 8.171 0.357 RESID 11 (C): HA 4.780 4.780 5.376 -0.596 RESID 11 (C): H 8.329 8.329 8.295 0.034 RESID 12 (R): HA 4.347 4.347 4.488 -0.141 RESID 12 (R): H 9.287 9.287 9.321 -0.034 RESID 13 (R): HA 4.626 4.626 4.520 0.106 RESID 13 (R): H 7.963 7.963 7.296 0.667 RESID 14 (D): HA 4.030 4.030 4.410 -0.380 RESID 14 (D): H 9.243 9.243 8.830 0.413 RESID 15 (S): HA 4.201 4.201 4.223 -0.022 RESID 15 (S): H 8.090 8.090 8.378 -0.288 RESID 16 (D): HA 4.543 4.543 4.641 -0.098 RESID 16 (D): H 7.620 7.620 7.697 -0.077 RESID 17 (C): HA 4.976 4.976 4.803 0.173 RESID 17 (C): H 8.006 8.006 7.596 0.410 RESID 18 (P): HA 4.489 4.489 4.346 0.143 RESID 19 (G): H 8.408 8.408 8.547 -0.139 RESID 20 (E): HA 4.319 4.319 4.521 -0.202 RESID 20 (E): H 8.379 8.379 8.407 -0.028 RESID 21 (C): HA 4.580 4.580 4.315 0.265 RESID 21 (C): H 8.130 8.130 7.763 0.367 RESID 22 (I): HA 4.302 4.302 4.946 -0.644 RESID 22 (I): H 9.089 9.089 8.673 0.416 RESID 23 (C): HA 4.835 4.835 4.449 0.386 RESID 23 (C): H 8.681 8.681 9.293 -0.612 RESID 24 (K): HA 4.229 4.229 4.637 -0.408 RESID 24 (K): H 8.097 8.097 8.319 -0.222 RESID 25 (G): H 8.754 8.754 8.929 -0.175 RESID 26 (N): HA 4.598 4.598 4.539 0.059 RESID 26 (N): H 7.741 7.741 7.787 -0.046 RESID 27 (G): H 8.334 8.334 8.481 -0.147 RESID 28 (Y): HA 5.152 5.152 5.354 -0.202 RESID 28 (Y): H 7.196 7.196 7.547 -0.351 RESID 29 (C): HA 5.266 5.266 5.071 0.195 RESID 29 (C): H 8.640 8.640 8.466 0.174 N HA C CA CB H RESID 4 (C): ----- 0.207 ----- ----- ----- -0.036 RESID 5 (P): ----- -0.141 ----- ----- ----- ----- RESID 6 (R): ----- -0.148 ----- ----- ----- -0.180 RESID 7 (I): ----- -0.145 ----- ----- ----- -1.018 RESID 8 (L): ----- -0.445 ----- ----- ----- 0.066 RESID 9 (K): ----- 0.133 ----- ----- ----- 1.293 RESID 10 (K): ----- 0.290 ----- ----- ----- 0.357 RESID 11 (C): ----- -0.596 ----- ----- ----- 0.034 RESID 12 (R): ----- -0.141 ----- ----- ----- -0.034 RESID 13 (R): ----- 0.106 ----- ----- ----- 0.667 RESID 14 (D): ----- -0.380 ----- ----- ----- 0.413 RESID 15 (S): ----- -0.022 ----- ----- ----- -0.288 RESID 16 (D): ----- -0.098 ----- ----- ----- -0.077 RESID 17 (C): ----- 0.173 ----- ----- ----- 0.410 RESID 18 (P): ----- 0.143 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.139 RESID 20 (E): ----- -0.202 ----- ----- ----- -0.028 RESID 21 (C): ----- 0.265 ----- ----- ----- 0.367 RESID 22 (I): ----- -0.644 ----- ----- ----- 0.416 RESID 23 (C): ----- 0.386 ----- ----- ----- -0.612 RESID 24 (K): ----- -0.408 ----- ----- ----- -0.222 RESID 25 (G): ----- ----- ----- ----- ----- -0.175 RESID 26 (N): ----- 0.059 ----- ----- ----- -0.046 RESID 27 (G): ----- ----- ----- ----- ----- -0.147 RESID 28 (Y): ----- -0.202 ----- ----- ----- -0.351 RESID 29 (C): ----- 0.195 ----- ----- ----- 0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 30 Average Difference: 0.027 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 25 Average Difference: -0.021 +/- 0.447 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.556 -0.243 RESID 3 (A): H 8.169 8.169 9.389 -1.220 RESID 4 (C): HA 4.840 4.840 4.920 -0.080 RESID 4 (C): H 8.323 8.323 8.590 -0.267 RESID 5 (P): HA 4.328 4.328 4.506 -0.178 RESID 6 (R): HA 4.166 4.166 4.251 -0.085 RESID 6 (R): H 8.227 8.227 8.508 -0.281 RESID 7 (I): HA 4.273 4.273 4.423 -0.150 RESID 7 (I): H 7.688 7.688 8.097 -0.409 RESID 8 (L): HA 4.416 4.416 4.887 -0.471 RESID 8 (L): H 8.606 8.606 8.468 0.138 RESID 9 (K): HA 4.491 4.491 4.245 0.246 RESID 9 (K): H 8.898 8.898 8.392 0.506 RESID 10 (K): HA 4.233 4.233 3.960 0.273 RESID 10 (K): H 8.528 8.528 8.061 0.467 RESID 11 (C): HA 4.780 4.780 4.888 -0.108 RESID 11 (C): H 8.329 8.329 8.156 0.173 RESID 12 (R): HA 4.347 4.347 4.458 -0.111 RESID 12 (R): H 9.287 9.287 9.406 -0.119 RESID 13 (R): HA 4.626 4.626 4.447 0.179 RESID 13 (R): H 7.963 7.963 7.589 0.374 RESID 14 (D): HA 4.030 4.030 4.382 -0.352 RESID 14 (D): H 9.243 9.243 8.834 0.409 RESID 15 (S): HA 4.201 4.201 4.237 -0.036 RESID 15 (S): H 8.090 8.090 8.369 -0.279 RESID 16 (D): HA 4.543 4.543 4.588 -0.045 RESID 16 (D): H 7.620 7.620 7.812 -0.192 RESID 17 (C): HA 4.976 4.976 4.797 0.179 RESID 17 (C): H 8.006 8.006 7.585 0.421 RESID 18 (P): HA 4.489 4.489 4.354 0.135 RESID 19 (G): H 8.408 8.408 8.474 -0.066 RESID 20 (E): HA 4.319 4.319 4.522 -0.203 RESID 20 (E): H 8.379 8.379 8.245 0.134 RESID 21 (C): HA 4.580 4.580 4.289 0.291 RESID 21 (C): H 8.130 8.130 7.617 0.513 RESID 22 (I): HA 4.302 4.302 4.591 -0.289 RESID 22 (I): H 9.089 9.089 8.570 0.519 RESID 23 (C): HA 4.835 4.835 4.628 0.207 RESID 23 (C): H 8.681 8.681 9.178 -0.497 RESID 24 (K): HA 4.229 4.229 4.445 -0.216 RESID 24 (K): H 8.097 8.097 8.422 -0.325 RESID 25 (G): H 8.754 8.754 8.790 -0.036 RESID 26 (N): HA 4.598 4.598 4.518 0.080 RESID 26 (N): H 7.741 7.741 7.890 -0.149 RESID 27 (G): H 8.334 8.334 8.540 -0.206 RESID 28 (Y): HA 5.152 5.152 5.289 -0.137 RESID 28 (Y): H 7.196 7.196 7.572 -0.376 RESID 29 (C): HA 5.266 5.266 5.054 0.212 RESID 29 (C): H 8.640 8.640 8.445 0.195 N HA C CA CB H RESID 4 (C): ----- -0.080 ----- ----- ----- -0.267 RESID 5 (P): ----- -0.178 ----- ----- ----- ----- RESID 6 (R): ----- -0.085 ----- ----- ----- -0.281 RESID 7 (I): ----- -0.150 ----- ----- ----- -0.409 RESID 8 (L): ----- -0.471 ----- ----- ----- 0.138 RESID 9 (K): ----- 0.246 ----- ----- ----- 0.506 RESID 10 (K): ----- 0.273 ----- ----- ----- 0.467 RESID 11 (C): ----- -0.108 ----- ----- ----- 0.173 RESID 12 (R): ----- -0.111 ----- ----- ----- -0.119 RESID 13 (R): ----- 0.179 ----- ----- ----- 0.374 RESID 14 (D): ----- -0.352 ----- ----- ----- 0.409 RESID 15 (S): ----- -0.036 ----- ----- ----- -0.279 RESID 16 (D): ----- -0.045 ----- ----- ----- -0.192 RESID 17 (C): ----- 0.179 ----- ----- ----- 0.421 RESID 18 (P): ----- 0.135 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.066 RESID 20 (E): ----- -0.203 ----- ----- ----- 0.134 RESID 21 (C): ----- 0.291 ----- ----- ----- 0.513 RESID 22 (I): ----- -0.289 ----- ----- ----- 0.519 RESID 23 (C): ----- 0.207 ----- ----- ----- -0.497 RESID 24 (K): ----- -0.216 ----- ----- ----- -0.325 RESID 25 (G): ----- ----- ----- ----- ----- -0.036 RESID 26 (N): ----- 0.080 ----- ----- ----- -0.149 RESID 27 (G): ----- ----- ----- ----- ----- -0.206 RESID 28 (Y): ----- -0.137 ----- ----- ----- -0.376 RESID 29 (C): ----- 0.212 ----- ----- ----- 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 30 Average Difference: 0.003 +/- 0.211 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: 0.405 ppm Count: 25 Average Difference: 0.023 +/- 0.412 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.451 -0.138 RESID 3 (A): H 8.169 8.169 8.993 -0.824 RESID 4 (C): HA 4.840 4.840 4.836 0.004 RESID 4 (C): H 8.323 8.323 8.517 -0.194 RESID 5 (P): HA 4.328 4.328 4.560 -0.232 RESID 6 (R): HA 4.166 4.166 4.289 -0.123 RESID 6 (R): H 8.227 8.227 8.552 -0.325 RESID 7 (I): HA 4.273 4.273 4.438 -0.165 RESID 7 (I): H 7.688 7.688 8.164 -0.476 RESID 8 (L): HA 4.416 4.416 4.889 -0.473 RESID 8 (L): H 8.606 8.606 8.466 0.140 RESID 9 (K): HA 4.491 4.491 4.296 0.195 RESID 9 (K): H 8.898 8.898 8.422 0.476 RESID 10 (K): HA 4.233 4.233 4.198 0.035 RESID 10 (K): H 8.528 8.528 8.132 0.396 RESID 11 (C): HA 4.780 4.780 4.987 -0.207 RESID 11 (C): H 8.329 8.329 8.401 -0.072 RESID 12 (R): HA 4.347 4.347 4.378 -0.031 RESID 12 (R): H 9.287 9.287 9.158 0.129 RESID 13 (R): HA 4.626 4.626 4.458 0.168 RESID 13 (R): H 7.963 7.963 7.234 0.729 RESID 14 (D): HA 4.030 4.030 4.381 -0.351 RESID 14 (D): H 9.243 9.243 8.843 0.400 RESID 15 (S): HA 4.201 4.201 4.223 -0.022 RESID 15 (S): H 8.090 8.090 8.306 -0.216 RESID 16 (D): HA 4.543 4.543 4.629 -0.086 RESID 16 (D): H 7.620 7.620 7.693 -0.073 RESID 17 (C): HA 4.976 4.976 4.646 0.330 RESID 17 (C): H 8.006 8.006 7.635 0.371 RESID 18 (P): HA 4.489 4.489 4.469 0.020 RESID 19 (G): H 8.408 8.408 8.575 -0.167 RESID 20 (E): HA 4.319 4.319 4.486 -0.167 RESID 20 (E): H 8.379 8.379 8.337 0.042 RESID 21 (C): HA 4.580 4.580 4.411 0.169 RESID 21 (C): H 8.130 8.130 7.591 0.539 RESID 22 (I): HA 4.302 4.302 4.633 -0.331 RESID 22 (I): H 9.089 9.089 8.836 0.253 RESID 23 (C): HA 4.835 4.835 4.648 0.187 RESID 23 (C): H 8.681 8.681 9.121 -0.440 RESID 24 (K): HA 4.229 4.229 4.460 -0.231 RESID 24 (K): H 8.097 8.097 8.376 -0.279 RESID 25 (G): H 8.754 8.754 8.883 -0.129 RESID 26 (N): HA 4.598 4.598 4.606 -0.008 RESID 26 (N): H 7.741 7.741 8.048 -0.307 RESID 27 (G): H 8.334 8.334 8.470 -0.136 RESID 28 (Y): HA 5.152 5.152 5.384 -0.232 RESID 28 (Y): H 7.196 7.196 7.521 -0.325 RESID 29 (C): HA 5.266 5.266 4.998 0.268 RESID 29 (C): H 8.640 8.640 8.390 0.250 N HA C CA CB H RESID 4 (C): ----- 0.004 ----- ----- ----- -0.194 RESID 5 (P): ----- -0.232 ----- ----- ----- ----- RESID 6 (R): ----- -0.123 ----- ----- ----- -0.325 RESID 7 (I): ----- -0.165 ----- ----- ----- -0.476 RESID 8 (L): ----- -0.473 ----- ----- ----- 0.140 RESID 9 (K): ----- 0.195 ----- ----- ----- 0.476 RESID 10 (K): ----- 0.035 ----- ----- ----- 0.396 RESID 11 (C): ----- -0.207 ----- ----- ----- -0.072 RESID 12 (R): ----- -0.031 ----- ----- ----- 0.129 RESID 13 (R): ----- 0.168 ----- ----- ----- 0.729 RESID 14 (D): ----- -0.351 ----- ----- ----- 0.400 RESID 15 (S): ----- -0.022 ----- ----- ----- -0.216 RESID 16 (D): ----- -0.086 ----- ----- ----- -0.073 RESID 17 (C): ----- 0.330 ----- ----- ----- 0.371 RESID 18 (P): ----- 0.020 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.167 RESID 20 (E): ----- -0.167 ----- ----- ----- 0.042 RESID 21 (C): ----- 0.169 ----- ----- ----- 0.539 RESID 22 (I): ----- -0.331 ----- ----- ----- 0.253 RESID 23 (C): ----- 0.187 ----- ----- ----- -0.440 RESID 24 (K): ----- -0.231 ----- ----- ----- -0.279 RESID 25 (G): ----- ----- ----- ----- ----- -0.129 RESID 26 (N): ----- -0.008 ----- ----- ----- -0.307 RESID 27 (G): ----- ----- ----- ----- ----- -0.136 RESID 28 (Y): ----- -0.232 ----- ----- ----- -0.325 RESID 29 (C): ----- 0.268 ----- ----- ----- 0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 30 Average Difference: 0.016 +/- 0.212 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: 25 Average Difference: 0.010 +/- 0.371 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.793 -0.480 RESID 3 (A): H 8.169 8.169 8.429 -0.260 RESID 4 (C): HA 4.840 4.840 4.908 -0.068 RESID 4 (C): H 8.323 8.323 8.597 -0.274 RESID 5 (P): HA 4.328 4.328 4.546 -0.218 RESID 6 (R): HA 4.166 4.166 4.334 -0.168 RESID 6 (R): H 8.227 8.227 8.591 -0.364 RESID 7 (I): HA 4.273 4.273 4.238 0.035 RESID 7 (I): H 7.688 7.688 8.104 -0.416 RESID 8 (L): HA 4.416 4.416 4.836 -0.420 RESID 8 (L): H 8.606 8.606 8.348 0.258 RESID 9 (K): HA 4.491 4.491 4.279 0.212 RESID 9 (K): H 8.898 8.898 8.170 0.728 RESID 10 (K): HA 4.233 4.233 4.093 0.140 RESID 10 (K): H 8.528 8.528 8.134 0.394 RESID 11 (C): HA 4.780 4.780 4.986 -0.206 RESID 11 (C): H 8.329 8.329 8.221 0.108 RESID 12 (R): HA 4.347 4.347 4.372 -0.025 RESID 12 (R): H 9.287 9.287 9.388 -0.101 RESID 13 (R): HA 4.626 4.626 4.349 0.277 RESID 13 (R): H 7.963 7.963 7.412 0.551 RESID 14 (D): HA 4.030 4.030 4.376 -0.346 RESID 14 (D): H 9.243 9.243 8.827 0.416 RESID 15 (S): HA 4.201 4.201 4.218 -0.017 RESID 15 (S): H 8.090 8.090 8.371 -0.281 RESID 16 (D): HA 4.543 4.543 4.638 -0.095 RESID 16 (D): H 7.620 7.620 7.737 -0.117 RESID 17 (C): HA 4.976 4.976 4.792 0.184 RESID 17 (C): H 8.006 8.006 7.575 0.431 RESID 18 (P): HA 4.489 4.489 4.348 0.141 RESID 19 (G): H 8.408 8.408 8.529 -0.121 RESID 20 (E): HA 4.319 4.319 4.509 -0.190 RESID 20 (E): H 8.379 8.379 8.497 -0.118 RESID 21 (C): HA 4.580 4.580 4.350 0.230 RESID 21 (C): H 8.130 8.130 7.664 0.466 RESID 22 (I): HA 4.302 4.302 4.730 -0.428 RESID 22 (I): H 9.089 9.089 8.622 0.467 RESID 23 (C): HA 4.835 4.835 4.763 0.072 RESID 23 (C): H 8.681 8.681 8.656 0.025 RESID 24 (K): HA 4.229 4.229 4.387 -0.158 RESID 24 (K): H 8.097 8.097 8.458 -0.361 RESID 25 (G): H 8.754 8.754 8.892 -0.138 RESID 26 (N): HA 4.598 4.598 4.653 -0.055 RESID 26 (N): H 7.741 7.741 7.929 -0.188 RESID 27 (G): H 8.334 8.334 8.256 0.078 RESID 28 (Y): HA 5.152 5.152 5.295 -0.143 RESID 28 (Y): H 7.196 7.196 7.555 -0.359 RESID 29 (C): HA 5.266 5.266 5.139 0.127 RESID 29 (C): H 8.640 8.640 8.558 0.082 N HA C CA CB H RESID 4 (C): ----- -0.068 ----- ----- ----- -0.274 RESID 5 (P): ----- -0.218 ----- ----- ----- ----- RESID 6 (R): ----- -0.168 ----- ----- ----- -0.364 RESID 7 (I): ----- 0.035 ----- ----- ----- -0.416 RESID 8 (L): ----- -0.420 ----- ----- ----- 0.258 RESID 9 (K): ----- 0.212 ----- ----- ----- 0.728 RESID 10 (K): ----- 0.140 ----- ----- ----- 0.394 RESID 11 (C): ----- -0.206 ----- ----- ----- 0.108 RESID 12 (R): ----- -0.025 ----- ----- ----- -0.101 RESID 13 (R): ----- 0.277 ----- ----- ----- 0.551 RESID 14 (D): ----- -0.346 ----- ----- ----- 0.416 RESID 15 (S): ----- -0.017 ----- ----- ----- -0.281 RESID 16 (D): ----- -0.095 ----- ----- ----- -0.117 RESID 17 (C): ----- 0.184 ----- ----- ----- 0.431 RESID 18 (P): ----- 0.141 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.121 RESID 20 (E): ----- -0.190 ----- ----- ----- -0.118 RESID 21 (C): ----- 0.230 ----- ----- ----- 0.466 RESID 22 (I): ----- -0.428 ----- ----- ----- 0.467 RESID 23 (C): ----- 0.072 ----- ----- ----- 0.025 RESID 24 (K): ----- -0.158 ----- ----- ----- -0.361 RESID 25 (G): ----- ----- ----- ----- ----- -0.138 RESID 26 (N): ----- -0.055 ----- ----- ----- -0.188 RESID 27 (G): ----- ----- ----- ----- ----- 0.078 RESID 28 (Y): ----- -0.143 ----- ----- ----- -0.359 RESID 29 (C): ----- 0.127 ----- ----- ----- 0.082 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 30 Average Difference: 0.025 +/- 0.217 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: 0.333 ppm Count: 25 Average Difference: -0.036 +/- 0.338 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (A): HA 4.313 4.313 4.616 -0.303 RESID 3 (A): H 8.169 8.169 8.324 -0.155 RESID 4 (C): HA 4.840 4.840 4.974 -0.134 RESID 4 (C): H 8.323 8.323 8.348 -0.025 RESID 5 (P): HA 4.328 4.328 4.537 -0.209 RESID 6 (R): HA 4.166 4.166 4.439 -0.273 RESID 6 (R): H 8.227 8.227 8.349 -0.122 RESID 7 (I): HA 4.273 4.273 4.431 -0.158 RESID 7 (I): H 7.688 7.688 8.451 -0.763 RESID 8 (L): HA 4.416 4.416 4.955 -0.539 RESID 8 (L): H 8.606 8.606 8.445 0.161 RESID 9 (K): HA 4.491 4.491 4.279 0.212 RESID 9 (K): H 8.898 8.898 8.328 0.570 RESID 10 (K): HA 4.233 4.233 4.176 0.057 RESID 10 (K): H 8.528 8.528 8.122 0.406 RESID 11 (C): HA 4.780 4.780 4.650 0.130 RESID 11 (C): H 8.329 8.329 8.218 0.111 RESID 12 (R): HA 4.347 4.347 4.398 -0.051 RESID 12 (R): H 9.287 9.287 8.470 0.817 RESID 13 (R): HA 4.626 4.626 4.396 0.230 RESID 13 (R): H 7.963 7.963 7.213 0.750 RESID 14 (D): HA 4.030 4.030 4.401 -0.371 RESID 14 (D): H 9.243 9.243 8.848 0.395 RESID 15 (S): HA 4.201 4.201 4.206 -0.005 RESID 15 (S): H 8.090 8.090 8.310 -0.220 RESID 16 (D): HA 4.543 4.543 4.702 -0.159 RESID 16 (D): H 7.620 7.620 7.768 -0.148 RESID 17 (C): HA 4.976 4.976 4.793 0.183 RESID 17 (C): H 8.006 8.006 7.586 0.420 RESID 18 (P): HA 4.489 4.489 4.453 0.036 RESID 19 (G): H 8.408 8.408 8.591 -0.183 RESID 20 (E): HA 4.319 4.319 4.526 -0.207 RESID 20 (E): H 8.379 8.379 8.483 -0.104 RESID 21 (C): HA 4.580 4.580 4.393 0.187 RESID 21 (C): H 8.130 8.130 7.677 0.453 RESID 22 (I): HA 4.302 4.302 4.732 -0.430 RESID 22 (I): H 9.089 9.089 8.722 0.367 RESID 23 (C): HA 4.835 4.835 4.486 0.349 RESID 23 (C): H 8.681 8.681 8.920 -0.239 RESID 24 (K): HA 4.229 4.229 4.424 -0.195 RESID 24 (K): H 8.097 8.097 8.277 -0.180 RESID 25 (G): H 8.754 8.754 8.897 -0.143 RESID 26 (N): HA 4.598 4.598 4.601 -0.003 RESID 26 (N): H 7.741 7.741 8.072 -0.331 RESID 27 (G): H 8.334 8.334 8.441 -0.107 RESID 28 (Y): HA 5.152 5.152 5.395 -0.243 RESID 28 (Y): H 7.196 7.196 7.538 -0.342 RESID 29 (C): HA 5.266 5.266 5.148 0.118 RESID 29 (C): H 8.640 8.640 8.392 0.248 N HA C CA CB H RESID 4 (C): ----- -0.134 ----- ----- ----- -0.025 RESID 5 (P): ----- -0.209 ----- ----- ----- ----- RESID 6 (R): ----- -0.273 ----- ----- ----- -0.122 RESID 7 (I): ----- -0.158 ----- ----- ----- -0.763 RESID 8 (L): ----- -0.539 ----- ----- ----- 0.161 RESID 9 (K): ----- 0.212 ----- ----- ----- 0.570 RESID 10 (K): ----- 0.057 ----- ----- ----- 0.406 RESID 11 (C): ----- 0.130 ----- ----- ----- 0.111 RESID 12 (R): ----- -0.051 ----- ----- ----- 0.817 RESID 13 (R): ----- 0.230 ----- ----- ----- 0.750 RESID 14 (D): ----- -0.371 ----- ----- ----- 0.395 RESID 15 (S): ----- -0.005 ----- ----- ----- -0.220 RESID 16 (D): ----- -0.159 ----- ----- ----- -0.148 RESID 17 (C): ----- 0.183 ----- ----- ----- 0.420 RESID 18 (P): ----- 0.036 ----- ----- ----- ----- RESID 19 (G): ----- ----- ----- ----- ----- -0.183 RESID 20 (E): ----- -0.207 ----- ----- ----- -0.104 RESID 21 (C): ----- 0.187 ----- ----- ----- 0.453 RESID 22 (I): ----- -0.430 ----- ----- ----- 0.367 RESID 23 (C): ----- 0.349 ----- ----- ----- -0.239 RESID 24 (K): ----- -0.195 ----- ----- ----- -0.180 RESID 25 (G): ----- ----- ----- ----- ----- -0.143 RESID 26 (N): ----- -0.003 ----- ----- ----- -0.331 RESID 27 (G): ----- ----- ----- ----- ----- -0.107 RESID 28 (Y): ----- -0.243 ----- ----- ----- -0.342 RESID 29 (C): ----- 0.118 ----- ----- ----- 0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 30 Average Difference: 0.029 +/- 0.232 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: 25 Average Difference: -0.065 +/- 0.380 ppm