For BMRB entry 25101: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 5.014 -0.681 RESID 3 (V): HA 3.892 3.892 4.776 -0.884 RESID 4 (V): HA 3.933 3.933 4.580 -0.647 RESID 5 (S): HA 4.220 4.220 4.550 -0.330 RESID 7 (Q): HA 4.145 4.145 4.203 -0.058 RESID 8 (K): HA 3.158 3.158 4.510 -1.352 RESID 18 (R): HA 4.041 4.041 4.347 -0.306 RESID 19 (S): HA 4.195 4.195 4.157 0.038 RESID 21 (L): HA 4.205 4.205 4.538 -0.333 RESID 22 (D): HA 4.398 4.398 4.766 -0.368 RESID 23 (R): HA 4.114 4.114 4.135 -0.021 RESID 26 (C): HA 4.279 4.279 4.715 -0.436 RESID 27 (A): HA 3.722 3.722 4.169 -0.447 RESID 28 (Y): HA 4.265 4.265 4.675 -0.410 RESID 29 (C): HA 4.150 4.150 4.668 -0.518 RESID 30 (K): HA 4.167 4.167 4.055 0.112 RESID 31 (E): HA 4.229 4.229 4.363 -0.134 RESID 34 (H): HA 3.597 3.597 4.884 -1.287 RESID 35 (W): HA 5.049 5.049 5.009 0.040 RESID 37 (K): HA 3.987 3.987 4.096 -0.109 RESID 38 (D): HA 4.785 4.785 4.773 0.012 RESID 42 (K): HA 3.711 3.711 4.384 -0.673 RESID 46 (P): HA 4.333 4.333 4.312 0.021 RESID 54 (S): HA 4.257 4.257 4.776 -0.519 N HA C CA CB H RESID 3 (V): ----- -0.884 ----- ----- ----- ----- RESID 4 (V): ----- -0.647 ----- ----- ----- ----- RESID 5 (S): ----- -0.330 ----- ----- ----- ----- RESID 7 (Q): ----- -0.058 ----- ----- ----- ----- RESID 8 (K): ----- -1.352 ----- ----- ----- ----- RESID 18 (R): ----- -0.306 ----- ----- ----- ----- RESID 19 (S): ----- 0.038 ----- ----- ----- ----- RESID 21 (L): ----- -0.333 ----- ----- ----- ----- RESID 22 (D): ----- -0.368 ----- ----- ----- ----- RESID 23 (R): ----- -0.021 ----- ----- ----- ----- RESID 26 (C): ----- -0.436 ----- ----- ----- ----- RESID 27 (A): ----- -0.447 ----- ----- ----- ----- RESID 28 (Y): ----- -0.410 ----- ----- ----- ----- RESID 29 (C): ----- -0.518 ----- ----- ----- ----- RESID 30 (K): ----- 0.112 ----- ----- ----- ----- RESID 31 (E): ----- -0.134 ----- ----- ----- ----- RESID 34 (H): ----- -1.287 ----- ----- ----- ----- RESID 35 (W): ----- 0.040 ----- ----- ----- ----- RESID 37 (K): ----- -0.109 ----- ----- ----- ----- RESID 38 (D): ----- 0.012 ----- ----- ----- ----- RESID 42 (K): ----- -0.673 ----- ----- ----- ----- RESID 46 (P): ----- 0.021 ----- ----- ----- ----- RESID 54 (S): ----- -0.519 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 26 Average Difference: 0.378 +/- 0.383 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.926 -0.593 RESID 3 (V): HA 3.892 3.892 4.478 -0.586 RESID 4 (V): HA 3.933 3.933 4.617 -0.684 RESID 5 (S): HA 4.220 4.220 4.790 -0.570 RESID 7 (Q): HA 4.145 4.145 4.182 -0.037 RESID 8 (K): HA 3.158 3.158 4.436 -1.278 RESID 18 (R): HA 4.041 4.041 4.191 -0.150 RESID 19 (S): HA 4.195 4.195 4.414 -0.219 RESID 21 (L): HA 4.205 4.205 4.643 -0.438 RESID 22 (D): HA 4.398 4.398 4.738 -0.340 RESID 23 (R): HA 4.114 4.114 4.118 -0.004 RESID 26 (C): HA 4.279 4.279 4.538 -0.259 RESID 27 (A): HA 3.722 3.722 4.051 -0.329 RESID 28 (Y): HA 4.265 4.265 4.486 -0.221 RESID 29 (C): HA 4.150 4.150 4.447 -0.297 RESID 30 (K): HA 4.167 4.167 4.103 0.064 RESID 31 (E): HA 4.229 4.229 4.309 -0.080 RESID 34 (H): HA 3.597 3.597 4.807 -1.210 RESID 35 (W): HA 5.049 5.049 4.994 0.055 RESID 37 (K): HA 3.987 3.987 4.142 -0.155 RESID 38 (D): HA 4.785 4.785 4.821 -0.036 RESID 42 (K): HA 3.711 3.711 4.775 -1.064 RESID 46 (P): HA 4.333 4.333 4.436 -0.103 RESID 54 (S): HA 4.257 4.257 4.649 -0.392 N HA C CA CB H RESID 3 (V): ----- -0.586 ----- ----- ----- ----- RESID 4 (V): ----- -0.684 ----- ----- ----- ----- RESID 5 (S): ----- -0.570 ----- ----- ----- ----- RESID 7 (Q): ----- -0.037 ----- ----- ----- ----- RESID 8 (K): ----- -1.278 ----- ----- ----- ----- RESID 18 (R): ----- -0.150 ----- ----- ----- ----- RESID 19 (S): ----- -0.219 ----- ----- ----- ----- RESID 21 (L): ----- -0.438 ----- ----- ----- ----- RESID 22 (D): ----- -0.340 ----- ----- ----- ----- RESID 23 (R): ----- -0.004 ----- ----- ----- ----- RESID 26 (C): ----- -0.259 ----- ----- ----- ----- RESID 27 (A): ----- -0.329 ----- ----- ----- ----- RESID 28 (Y): ----- -0.221 ----- ----- ----- ----- RESID 29 (C): ----- -0.297 ----- ----- ----- ----- RESID 30 (K): ----- 0.064 ----- ----- ----- ----- RESID 31 (E): ----- -0.080 ----- ----- ----- ----- RESID 34 (H): ----- -1.210 ----- ----- ----- ----- RESID 35 (W): ----- 0.055 ----- ----- ----- ----- RESID 37 (K): ----- -0.155 ----- ----- ----- ----- RESID 38 (D): ----- -0.036 ----- ----- ----- ----- RESID 42 (K): ----- -1.064 ----- ----- ----- ----- RESID 46 (P): ----- -0.103 ----- ----- ----- ----- RESID 54 (S): ----- -0.392 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 26 Average Difference: 0.353 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.550 -0.217 RESID 3 (V): HA 3.892 3.892 4.256 -0.364 RESID 4 (V): HA 3.933 3.933 3.779 0.154 RESID 5 (S): HA 4.220 4.220 4.452 -0.232 RESID 7 (Q): HA 4.145 4.145 4.604 -0.459 RESID 8 (K): HA 3.158 3.158 4.454 -1.296 RESID 18 (R): HA 4.041 4.041 4.557 -0.516 RESID 19 (S): HA 4.195 4.195 4.606 -0.411 RESID 21 (L): HA 4.205 4.205 4.573 -0.368 RESID 22 (D): HA 4.398 4.398 4.710 -0.312 RESID 23 (R): HA 4.114 4.114 4.081 0.033 RESID 26 (C): HA 4.279 4.279 4.443 -0.164 RESID 27 (A): HA 3.722 3.722 4.063 -0.341 RESID 28 (Y): HA 4.265 4.265 4.525 -0.260 RESID 29 (C): HA 4.150 4.150 4.727 -0.577 RESID 30 (K): HA 4.167 4.167 3.953 0.214 RESID 31 (E): HA 4.229 4.229 4.118 0.111 RESID 34 (H): HA 3.597 3.597 4.825 -1.228 RESID 35 (W): HA 5.049 5.049 4.915 0.134 RESID 37 (K): HA 3.987 3.987 4.132 -0.145 RESID 38 (D): HA 4.785 4.785 4.840 -0.055 RESID 42 (K): HA 3.711 3.711 4.626 -0.915 RESID 46 (P): HA 4.333 4.333 4.680 -0.347 RESID 54 (S): HA 4.257 4.257 4.786 -0.529 N HA C CA CB H RESID 3 (V): ----- -0.364 ----- ----- ----- ----- RESID 4 (V): ----- 0.154 ----- ----- ----- ----- RESID 5 (S): ----- -0.232 ----- ----- ----- ----- RESID 7 (Q): ----- -0.459 ----- ----- ----- ----- RESID 8 (K): ----- -1.296 ----- ----- ----- ----- RESID 18 (R): ----- -0.516 ----- ----- ----- ----- RESID 19 (S): ----- -0.411 ----- ----- ----- ----- RESID 21 (L): ----- -0.368 ----- ----- ----- ----- RESID 22 (D): ----- -0.312 ----- ----- ----- ----- RESID 23 (R): ----- 0.033 ----- ----- ----- ----- RESID 26 (C): ----- -0.164 ----- ----- ----- ----- RESID 27 (A): ----- -0.341 ----- ----- ----- ----- RESID 28 (Y): ----- -0.260 ----- ----- ----- ----- RESID 29 (C): ----- -0.577 ----- ----- ----- ----- RESID 30 (K): ----- 0.214 ----- ----- ----- ----- RESID 31 (E): ----- 0.111 ----- ----- ----- ----- RESID 34 (H): ----- -1.228 ----- ----- ----- ----- RESID 35 (W): ----- 0.134 ----- ----- ----- ----- RESID 37 (K): ----- -0.145 ----- ----- ----- ----- RESID 38 (D): ----- -0.055 ----- ----- ----- ----- RESID 42 (K): ----- -0.915 ----- ----- ----- ----- RESID 46 (P): ----- -0.347 ----- ----- ----- ----- RESID 54 (S): ----- -0.529 ----- ----- ----- ----- 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: 26 Average Difference: 0.328 +/- 0.375 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.584 -0.251 RESID 3 (V): HA 3.892 3.892 3.660 0.232 RESID 4 (V): HA 3.933 3.933 3.737 0.196 RESID 5 (S): HA 4.220 4.220 4.299 -0.079 RESID 7 (Q): HA 4.145 4.145 4.641 -0.496 RESID 8 (K): HA 3.158 3.158 4.565 -1.407 RESID 18 (R): HA 4.041 4.041 4.109 -0.068 RESID 19 (S): HA 4.195 4.195 4.142 0.053 RESID 21 (L): HA 4.205 4.205 4.531 -0.326 RESID 22 (D): HA 4.398 4.398 4.802 -0.404 RESID 23 (R): HA 4.114 4.114 4.422 -0.308 RESID 26 (C): HA 4.279 4.279 4.630 -0.351 RESID 27 (A): HA 3.722 3.722 4.054 -0.332 RESID 28 (Y): HA 4.265 4.265 4.568 -0.303 RESID 29 (C): HA 4.150 4.150 4.783 -0.633 RESID 30 (K): HA 4.167 4.167 4.106 0.061 RESID 31 (E): HA 4.229 4.229 4.250 -0.021 RESID 34 (H): HA 3.597 3.597 5.003 -1.406 RESID 35 (W): HA 5.049 5.049 5.028 0.021 RESID 37 (K): HA 3.987 3.987 4.174 -0.187 RESID 38 (D): HA 4.785 4.785 4.816 -0.031 RESID 42 (K): HA 3.711 3.711 4.366 -0.655 RESID 46 (P): HA 4.333 4.333 4.446 -0.113 RESID 54 (S): HA 4.257 4.257 4.664 -0.407 N HA C CA CB H RESID 3 (V): ----- 0.232 ----- ----- ----- ----- RESID 4 (V): ----- 0.196 ----- ----- ----- ----- RESID 5 (S): ----- -0.079 ----- ----- ----- ----- RESID 7 (Q): ----- -0.496 ----- ----- ----- ----- RESID 8 (K): ----- -1.407 ----- ----- ----- ----- RESID 18 (R): ----- -0.068 ----- ----- ----- ----- RESID 19 (S): ----- 0.053 ----- ----- ----- ----- RESID 21 (L): ----- -0.326 ----- ----- ----- ----- RESID 22 (D): ----- -0.404 ----- ----- ----- ----- RESID 23 (R): ----- -0.308 ----- ----- ----- ----- RESID 26 (C): ----- -0.351 ----- ----- ----- ----- RESID 27 (A): ----- -0.332 ----- ----- ----- ----- RESID 28 (Y): ----- -0.303 ----- ----- ----- ----- RESID 29 (C): ----- -0.633 ----- ----- ----- ----- RESID 30 (K): ----- 0.061 ----- ----- ----- ----- RESID 31 (E): ----- -0.021 ----- ----- ----- ----- RESID 34 (H): ----- -1.406 ----- ----- ----- ----- RESID 35 (W): ----- 0.021 ----- ----- ----- ----- RESID 37 (K): ----- -0.187 ----- ----- ----- ----- RESID 38 (D): ----- -0.031 ----- ----- ----- ----- RESID 42 (K): ----- -0.655 ----- ----- ----- ----- RESID 46 (P): ----- -0.113 ----- ----- ----- ----- RESID 54 (S): ----- -0.407 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.509 ppm Count: 26 Average Difference: 0.314 +/- 0.410 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.788 -0.455 RESID 3 (V): HA 3.892 3.892 4.885 -0.993 RESID 4 (V): HA 3.933 3.933 4.894 -0.961 RESID 5 (S): HA 4.220 4.220 5.212 -0.992 RESID 7 (Q): HA 4.145 4.145 4.554 -0.409 RESID 8 (K): HA 3.158 3.158 4.660 -1.502 RESID 18 (R): HA 4.041 4.041 4.398 -0.357 RESID 19 (S): HA 4.195 4.195 4.250 -0.055 RESID 21 (L): HA 4.205 4.205 4.529 -0.324 RESID 22 (D): HA 4.398 4.398 4.777 -0.379 RESID 23 (R): HA 4.114 4.114 4.099 0.015 RESID 26 (C): HA 4.279 4.279 4.467 -0.188 RESID 27 (A): HA 3.722 3.722 4.029 -0.307 RESID 28 (Y): HA 4.265 4.265 4.466 -0.201 RESID 29 (C): HA 4.150 4.150 4.604 -0.454 RESID 30 (K): HA 4.167 4.167 4.011 0.156 RESID 31 (E): HA 4.229 4.229 4.215 0.014 RESID 34 (H): HA 3.597 3.597 4.793 -1.196 RESID 35 (W): HA 5.049 5.049 4.968 0.081 RESID 37 (K): HA 3.987 3.987 4.050 -0.063 RESID 38 (D): HA 4.785 4.785 4.841 -0.056 RESID 42 (K): HA 3.711 3.711 4.345 -0.634 RESID 46 (P): HA 4.333 4.333 4.423 -0.090 RESID 54 (S): HA 4.257 4.257 4.822 -0.565 N HA C CA CB H RESID 3 (V): ----- -0.993 ----- ----- ----- ----- RESID 4 (V): ----- -0.961 ----- ----- ----- ----- RESID 5 (S): ----- -0.992 ----- ----- ----- ----- RESID 7 (Q): ----- -0.409 ----- ----- ----- ----- RESID 8 (K): ----- -1.502 ----- ----- ----- ----- RESID 18 (R): ----- -0.357 ----- ----- ----- ----- RESID 19 (S): ----- -0.055 ----- ----- ----- ----- RESID 21 (L): ----- -0.324 ----- ----- ----- ----- RESID 22 (D): ----- -0.379 ----- ----- ----- ----- RESID 23 (R): ----- 0.015 ----- ----- ----- ----- RESID 26 (C): ----- -0.188 ----- ----- ----- ----- RESID 27 (A): ----- -0.307 ----- ----- ----- ----- RESID 28 (Y): ----- -0.201 ----- ----- ----- ----- RESID 29 (C): ----- -0.454 ----- ----- ----- ----- RESID 30 (K): ----- 0.156 ----- ----- ----- ----- RESID 31 (E): ----- 0.014 ----- ----- ----- ----- RESID 34 (H): ----- -1.196 ----- ----- ----- ----- RESID 35 (W): ----- 0.081 ----- ----- ----- ----- RESID 37 (K): ----- -0.063 ----- ----- ----- ----- RESID 38 (D): ----- -0.056 ----- ----- ----- ----- RESID 42 (K): ----- -0.634 ----- ----- ----- ----- RESID 46 (P): ----- -0.090 ----- ----- ----- ----- RESID 54 (S): ----- -0.565 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 26 Average Difference: 0.395 +/- 0.424 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 5.093 -0.760 RESID 3 (V): HA 3.892 3.892 5.040 -1.148 RESID 4 (V): HA 3.933 3.933 4.813 -0.880 RESID 5 (S): HA 4.220 4.220 5.358 -1.138 RESID 7 (Q): HA 4.145 4.145 4.552 -0.407 RESID 8 (K): HA 3.158 3.158 4.805 -1.647 RESID 18 (R): HA 4.041 4.041 4.069 -0.028 RESID 19 (S): HA 4.195 4.195 4.515 -0.320 RESID 21 (L): HA 4.205 4.205 4.097 0.108 RESID 22 (D): HA 4.398 4.398 4.551 -0.153 RESID 23 (R): HA 4.114 4.114 4.100 0.014 RESID 26 (C): HA 4.279 4.279 4.570 -0.291 RESID 27 (A): HA 3.722 3.722 4.130 -0.408 RESID 28 (Y): HA 4.265 4.265 4.459 -0.194 RESID 29 (C): HA 4.150 4.150 4.539 -0.389 RESID 30 (K): HA 4.167 4.167 4.060 0.107 RESID 31 (E): HA 4.229 4.229 4.213 0.016 RESID 34 (H): HA 3.597 3.597 4.808 -1.211 RESID 35 (W): HA 5.049 5.049 4.991 0.058 RESID 37 (K): HA 3.987 3.987 4.112 -0.125 RESID 38 (D): HA 4.785 4.785 4.849 -0.064 RESID 42 (K): HA 3.711 3.711 4.383 -0.672 RESID 46 (P): HA 4.333 4.333 4.181 0.152 RESID 54 (S): HA 4.257 4.257 4.190 0.067 N HA C CA CB H RESID 3 (V): ----- -1.148 ----- ----- ----- ----- RESID 4 (V): ----- -0.880 ----- ----- ----- ----- RESID 5 (S): ----- -1.138 ----- ----- ----- ----- RESID 7 (Q): ----- -0.407 ----- ----- ----- ----- RESID 8 (K): ----- -1.647 ----- ----- ----- ----- RESID 18 (R): ----- -0.028 ----- ----- ----- ----- RESID 19 (S): ----- -0.320 ----- ----- ----- ----- RESID 21 (L): ----- 0.108 ----- ----- ----- ----- RESID 22 (D): ----- -0.153 ----- ----- ----- ----- RESID 23 (R): ----- 0.014 ----- ----- ----- ----- RESID 26 (C): ----- -0.291 ----- ----- ----- ----- RESID 27 (A): ----- -0.408 ----- ----- ----- ----- RESID 28 (Y): ----- -0.194 ----- ----- ----- ----- RESID 29 (C): ----- -0.389 ----- ----- ----- ----- RESID 30 (K): ----- 0.107 ----- ----- ----- ----- RESID 31 (E): ----- 0.016 ----- ----- ----- ----- RESID 34 (H): ----- -1.211 ----- ----- ----- ----- RESID 35 (W): ----- 0.058 ----- ----- ----- ----- RESID 37 (K): ----- -0.125 ----- ----- ----- ----- RESID 38 (D): ----- -0.064 ----- ----- ----- ----- RESID 42 (K): ----- -0.672 ----- ----- ----- ----- RESID 46 (P): ----- 0.152 ----- ----- ----- ----- RESID 54 (S): ----- 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: 0.609 ppm Count: 26 Average Difference: 0.383 +/- 0.484 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.570 -0.237 RESID 3 (V): HA 3.892 3.892 4.208 -0.316 RESID 4 (V): HA 3.933 3.933 3.706 0.227 RESID 5 (S): HA 4.220 4.220 4.338 -0.118 RESID 7 (Q): HA 4.145 4.145 4.539 -0.394 RESID 8 (K): HA 3.158 3.158 4.533 -1.375 RESID 18 (R): HA 4.041 4.041 4.331 -0.290 RESID 19 (S): HA 4.195 4.195 4.205 -0.010 RESID 21 (L): HA 4.205 4.205 4.848 -0.643 RESID 22 (D): HA 4.398 4.398 4.753 -0.355 RESID 23 (R): HA 4.114 4.114 4.268 -0.154 RESID 26 (C): HA 4.279 4.279 4.649 -0.370 RESID 27 (A): HA 3.722 3.722 3.964 -0.242 RESID 28 (Y): HA 4.265 4.265 4.412 -0.147 RESID 29 (C): HA 4.150 4.150 4.609 -0.459 RESID 30 (K): HA 4.167 4.167 4.031 0.136 RESID 31 (E): HA 4.229 4.229 4.235 -0.006 RESID 34 (H): HA 3.597 3.597 4.768 -1.171 RESID 35 (W): HA 5.049 5.049 4.974 0.075 RESID 37 (K): HA 3.987 3.987 4.133 -0.146 RESID 38 (D): HA 4.785 4.785 4.807 -0.022 RESID 42 (K): HA 3.711 3.711 4.860 -1.149 RESID 46 (P): HA 4.333 4.333 4.387 -0.054 RESID 54 (S): HA 4.257 4.257 4.791 -0.534 N HA C CA CB H RESID 3 (V): ----- -0.316 ----- ----- ----- ----- RESID 4 (V): ----- 0.227 ----- ----- ----- ----- RESID 5 (S): ----- -0.118 ----- ----- ----- ----- RESID 7 (Q): ----- -0.394 ----- ----- ----- ----- RESID 8 (K): ----- -1.375 ----- ----- ----- ----- RESID 18 (R): ----- -0.290 ----- ----- ----- ----- RESID 19 (S): ----- -0.010 ----- ----- ----- ----- RESID 21 (L): ----- -0.643 ----- ----- ----- ----- RESID 22 (D): ----- -0.355 ----- ----- ----- ----- RESID 23 (R): ----- -0.154 ----- ----- ----- ----- RESID 26 (C): ----- -0.370 ----- ----- ----- ----- RESID 27 (A): ----- -0.242 ----- ----- ----- ----- RESID 28 (Y): ----- -0.147 ----- ----- ----- ----- RESID 29 (C): ----- -0.459 ----- ----- ----- ----- RESID 30 (K): ----- 0.136 ----- ----- ----- ----- RESID 31 (E): ----- -0.006 ----- ----- ----- ----- RESID 34 (H): ----- -1.171 ----- ----- ----- ----- RESID 35 (W): ----- 0.075 ----- ----- ----- ----- RESID 37 (K): ----- -0.146 ----- ----- ----- ----- RESID 38 (D): ----- -0.022 ----- ----- ----- ----- RESID 42 (K): ----- -1.149 ----- ----- ----- ----- RESID 46 (P): ----- -0.054 ----- ----- ----- ----- RESID 54 (S): ----- -0.534 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 26 Average Difference: 0.324 +/- 0.393 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.451 -0.118 RESID 3 (V): HA 3.892 3.892 3.696 0.196 RESID 4 (V): HA 3.933 3.933 4.249 -0.316 RESID 5 (S): HA 4.220 4.220 4.836 -0.616 RESID 7 (Q): HA 4.145 4.145 4.486 -0.341 RESID 8 (K): HA 3.158 3.158 4.902 -1.744 RESID 18 (R): HA 4.041 4.041 4.202 -0.161 RESID 19 (S): HA 4.195 4.195 4.612 -0.417 RESID 21 (L): HA 4.205 4.205 4.644 -0.439 RESID 22 (D): HA 4.398 4.398 4.744 -0.346 RESID 23 (R): HA 4.114 4.114 4.130 -0.016 RESID 26 (C): HA 4.279 4.279 4.694 -0.415 RESID 27 (A): HA 3.722 3.722 4.015 -0.293 RESID 28 (Y): HA 4.265 4.265 4.546 -0.281 RESID 29 (C): HA 4.150 4.150 4.746 -0.596 RESID 30 (K): HA 4.167 4.167 4.065 0.102 RESID 31 (E): HA 4.229 4.229 4.279 -0.050 RESID 34 (H): HA 3.597 3.597 4.894 -1.297 RESID 35 (W): HA 5.049 5.049 4.964 0.085 RESID 37 (K): HA 3.987 3.987 4.106 -0.119 RESID 38 (D): HA 4.785 4.785 4.873 -0.088 RESID 42 (K): HA 3.711 3.711 4.513 -0.802 RESID 46 (P): HA 4.333 4.333 4.542 -0.209 RESID 54 (S): HA 4.257 4.257 4.598 -0.341 N HA C CA CB H RESID 3 (V): ----- 0.196 ----- ----- ----- ----- RESID 4 (V): ----- -0.316 ----- ----- ----- ----- RESID 5 (S): ----- -0.616 ----- ----- ----- ----- RESID 7 (Q): ----- -0.341 ----- ----- ----- ----- RESID 8 (K): ----- -1.744 ----- ----- ----- ----- RESID 18 (R): ----- -0.161 ----- ----- ----- ----- RESID 19 (S): ----- -0.417 ----- ----- ----- ----- RESID 21 (L): ----- -0.439 ----- ----- ----- ----- RESID 22 (D): ----- -0.346 ----- ----- ----- ----- RESID 23 (R): ----- -0.016 ----- ----- ----- ----- RESID 26 (C): ----- -0.415 ----- ----- ----- ----- RESID 27 (A): ----- -0.293 ----- ----- ----- ----- RESID 28 (Y): ----- -0.281 ----- ----- ----- ----- RESID 29 (C): ----- -0.596 ----- ----- ----- ----- RESID 30 (K): ----- 0.102 ----- ----- ----- ----- RESID 31 (E): ----- -0.050 ----- ----- ----- ----- RESID 34 (H): ----- -1.297 ----- ----- ----- ----- RESID 35 (W): ----- 0.085 ----- ----- ----- ----- RESID 37 (K): ----- -0.119 ----- ----- ----- ----- RESID 38 (D): ----- -0.088 ----- ----- ----- ----- RESID 42 (K): ----- -0.802 ----- ----- ----- ----- RESID 46 (P): ----- -0.209 ----- ----- ----- ----- RESID 54 (S): ----- -0.341 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 26 Average Difference: 0.358 +/- 0.416 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 4.667 -0.334 RESID 3 (V): HA 3.892 3.892 4.462 -0.570 RESID 4 (V): HA 3.933 3.933 4.507 -0.574 RESID 5 (S): HA 4.220 4.220 4.767 -0.547 RESID 7 (Q): HA 4.145 4.145 3.949 0.196 RESID 8 (K): HA 3.158 3.158 4.551 -1.393 RESID 18 (R): HA 4.041 4.041 4.483 -0.442 RESID 19 (S): HA 4.195 4.195 4.256 -0.061 RESID 21 (L): HA 4.205 4.205 4.543 -0.338 RESID 22 (D): HA 4.398 4.398 4.838 -0.440 RESID 23 (R): HA 4.114 4.114 4.225 -0.111 RESID 26 (C): HA 4.279 4.279 4.448 -0.169 RESID 27 (A): HA 3.722 3.722 4.017 -0.295 RESID 28 (Y): HA 4.265 4.265 4.579 -0.314 RESID 29 (C): HA 4.150 4.150 4.731 -0.581 RESID 30 (K): HA 4.167 4.167 4.103 0.064 RESID 31 (E): HA 4.229 4.229 4.241 -0.012 RESID 34 (H): HA 3.597 3.597 4.760 -1.163 RESID 35 (W): HA 5.049 5.049 4.952 0.097 RESID 37 (K): HA 3.987 3.987 4.160 -0.173 RESID 38 (D): HA 4.785 4.785 4.802 -0.017 RESID 42 (K): HA 3.711 3.711 4.383 -0.672 RESID 46 (P): HA 4.333 4.333 4.464 -0.131 RESID 54 (S): HA 4.257 4.257 4.312 -0.055 N HA C CA CB H RESID 3 (V): ----- -0.570 ----- ----- ----- ----- RESID 4 (V): ----- -0.574 ----- ----- ----- ----- RESID 5 (S): ----- -0.547 ----- ----- ----- ----- RESID 7 (Q): ----- 0.196 ----- ----- ----- ----- RESID 8 (K): ----- -1.393 ----- ----- ----- ----- RESID 18 (R): ----- -0.442 ----- ----- ----- ----- RESID 19 (S): ----- -0.061 ----- ----- ----- ----- RESID 21 (L): ----- -0.338 ----- ----- ----- ----- RESID 22 (D): ----- -0.440 ----- ----- ----- ----- RESID 23 (R): ----- -0.111 ----- ----- ----- ----- RESID 26 (C): ----- -0.169 ----- ----- ----- ----- RESID 27 (A): ----- -0.295 ----- ----- ----- ----- RESID 28 (Y): ----- -0.314 ----- ----- ----- ----- RESID 29 (C): ----- -0.581 ----- ----- ----- ----- RESID 30 (K): ----- 0.064 ----- ----- ----- ----- RESID 31 (E): ----- -0.012 ----- ----- ----- ----- RESID 34 (H): ----- -1.163 ----- ----- ----- ----- RESID 35 (W): ----- 0.097 ----- ----- ----- ----- RESID 37 (K): ----- -0.173 ----- ----- ----- ----- RESID 38 (D): ----- -0.017 ----- ----- ----- ----- RESID 42 (K): ----- -0.672 ----- ----- ----- ----- RESID 46 (P): ----- -0.131 ----- ----- ----- ----- RESID 54 (S): ----- -0.055 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 26 Average Difference: 0.328 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.333 4.333 5.029 -0.696 RESID 3 (V): HA 3.892 3.892 4.476 -0.584 RESID 4 (V): HA 3.933 3.933 4.525 -0.592 RESID 5 (S): HA 4.220 4.220 4.712 -0.492 RESID 7 (Q): HA 4.145 4.145 5.005 -0.860 RESID 8 (K): HA 3.158 3.158 4.627 -1.469 RESID 18 (R): HA 4.041 4.041 4.286 -0.245 RESID 19 (S): HA 4.195 4.195 4.555 -0.360 RESID 21 (L): HA 4.205 4.205 4.495 -0.290 RESID 22 (D): HA 4.398 4.398 4.781 -0.383 RESID 23 (R): HA 4.114 4.114 4.168 -0.054 RESID 26 (C): HA 4.279 4.279 4.455 -0.176 RESID 27 (A): HA 3.722 3.722 3.929 -0.207 RESID 28 (Y): HA 4.265 4.265 4.507 -0.242 RESID 29 (C): HA 4.150 4.150 4.639 -0.489 RESID 30 (K): HA 4.167 4.167 4.072 0.095 RESID 31 (E): HA 4.229 4.229 4.133 0.096 RESID 34 (H): HA 3.597 3.597 4.950 -1.353 RESID 35 (W): HA 5.049 5.049 4.949 0.100 RESID 37 (K): HA 3.987 3.987 4.146 -0.159 RESID 38 (D): HA 4.785 4.785 4.886 -0.101 RESID 42 (K): HA 3.711 3.711 4.518 -0.807 RESID 46 (P): HA 4.333 4.333 4.651 -0.318 RESID 54 (S): HA 4.257 4.257 4.772 -0.515 N HA C CA CB H RESID 3 (V): ----- -0.584 ----- ----- ----- ----- RESID 4 (V): ----- -0.592 ----- ----- ----- ----- RESID 5 (S): ----- -0.492 ----- ----- ----- ----- RESID 7 (Q): ----- -0.860 ----- ----- ----- ----- RESID 8 (K): ----- -1.469 ----- ----- ----- ----- RESID 18 (R): ----- -0.245 ----- ----- ----- ----- RESID 19 (S): ----- -0.360 ----- ----- ----- ----- RESID 21 (L): ----- -0.290 ----- ----- ----- ----- RESID 22 (D): ----- -0.383 ----- ----- ----- ----- RESID 23 (R): ----- -0.054 ----- ----- ----- ----- RESID 26 (C): ----- -0.176 ----- ----- ----- ----- RESID 27 (A): ----- -0.207 ----- ----- ----- ----- RESID 28 (Y): ----- -0.242 ----- ----- ----- ----- RESID 29 (C): ----- -0.489 ----- ----- ----- ----- RESID 30 (K): ----- 0.095 ----- ----- ----- ----- RESID 31 (E): ----- 0.096 ----- ----- ----- ----- RESID 34 (H): ----- -1.353 ----- ----- ----- ----- RESID 35 (W): ----- 0.100 ----- ----- ----- ----- RESID 37 (K): ----- -0.159 ----- ----- ----- ----- RESID 38 (D): ----- -0.101 ----- ----- ----- ----- RESID 42 (K): ----- -0.807 ----- ----- ----- ----- RESID 46 (P): ----- -0.318 ----- ----- ----- ----- RESID 54 (S): ----- -0.515 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.573 ppm Count: 26 Average Difference: 0.426 +/- 0.391 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm