For BMRB entry 19071: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.609 -0.521 RESID 6 (F): HA 4.292 4.292 4.929 -0.637 RESID 7 (T): HA 4.234 4.234 4.145 0.089 RESID 8 (S): HA 4.081 4.081 4.167 -0.086 RESID 9 (D): HA 4.439 4.439 4.568 -0.129 RESID 10 (Y): HA 4.118 4.118 4.540 -0.422 RESID 11 (S): HA 4.083 4.083 4.532 -0.449 RESID 12 (K): HA 4.041 4.041 4.543 -0.502 RESID 13 (K): HA 3.881 3.881 4.368 -0.487 RESID 13 (K): H 7.585 7.585 7.651 -0.066 RESID 14 (L): HA 3.938 3.938 4.038 -0.100 RESID 18 (R): HA 3.998 3.998 4.620 -0.622 RESID 18 (R): H 7.925 7.925 8.439 -0.514 RESID 19 (A): HA 4.177 4.177 4.597 -0.420 RESID 19 (A): H 8.189 8.189 8.021 0.168 RESID 20 (Q): HA 3.942 3.942 4.072 -0.130 RESID 20 (Q): H 8.184 8.184 8.488 -0.304 RESID 21 (D): HA 4.431 4.431 4.441 -0.010 RESID 22 (F): HA 4.402 4.402 4.560 -0.158 RESID 22 (F): H 8.420 8.420 7.876 0.544 RESID 23 (V): HA 3.489 3.489 3.660 -0.171 RESID 23 (V): H 8.394 8.394 8.777 -0.383 RESID 24 (Q): HA 3.893 3.893 4.183 -0.290 RESID 24 (Q): H 8.157 8.157 7.932 0.225 RESID 25 (W): HA 4.133 4.133 4.606 -0.473 RESID 25 (W): H 8.091 8.091 8.212 -0.121 RESID 26 (L): HA 3.460 3.460 1.831 1.629 RESID 26 (L): H 8.562 8.562 7.615 0.947 RESID 27 (M): HA 4.034 4.034 4.348 -0.314 RESID 27 (M): H 8.453 8.453 7.192 1.261 RESID 28 (N): HA 4.535 4.535 4.817 -0.282 RESID 28 (N): H 7.718 7.718 8.130 -0.412 N HA C CA CB H RESID 5 (T): ----- -0.521 ----- ----- ----- ----- RESID 6 (F): ----- -0.637 ----- ----- ----- ----- RESID 7 (T): ----- 0.089 ----- ----- ----- ----- RESID 8 (S): ----- -0.086 ----- ----- ----- ----- RESID 9 (D): ----- -0.129 ----- ----- ----- ----- RESID 10 (Y): ----- -0.422 ----- ----- ----- ----- RESID 11 (S): ----- -0.449 ----- ----- ----- ----- RESID 12 (K): ----- -0.502 ----- ----- ----- ----- RESID 13 (K): ----- -0.487 ----- ----- ----- -0.066 RESID 14 (L): ----- -0.100 ----- ----- ----- ----- RESID 18 (R): ----- -0.622 ----- ----- ----- -0.514 RESID 19 (A): ----- -0.420 ----- ----- ----- 0.168 RESID 20 (Q): ----- -0.130 ----- ----- ----- -0.304 RESID 21 (D): ----- -0.010 ----- ----- ----- ----- RESID 22 (F): ----- -0.158 ----- ----- ----- 0.544 RESID 23 (V): ----- -0.171 ----- ----- ----- -0.383 RESID 24 (Q): ----- -0.290 ----- ----- ----- 0.225 RESID 25 (W): ----- -0.473 ----- ----- ----- -0.121 RESID 26 (L): ----- 1.629 ----- ----- ----- 0.947 RESID 27 (M): ----- -0.314 ----- ----- ----- 1.261 RESID 28 (N): ----- -0.282 ----- ----- ----- -0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 23 Average Difference: 0.213 +/- 0.448 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: 0.568 ppm Count: 11 Average Difference: -0.122 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.411 -0.323 RESID 6 (F): HA 4.292 4.292 5.056 -0.763 RESID 7 (T): HA 4.234 4.234 3.154 1.080 RESID 8 (S): HA 4.081 4.081 4.134 -0.053 RESID 9 (D): HA 4.439 4.439 4.320 0.119 RESID 10 (Y): HA 4.118 4.118 4.224 -0.106 RESID 11 (S): HA 4.083 4.083 4.358 -0.275 RESID 12 (K): HA 4.041 4.041 4.344 -0.303 RESID 13 (K): HA 3.881 3.881 4.215 -0.334 RESID 13 (K): H 7.585 7.585 7.541 0.044 RESID 14 (L): HA 3.938 3.938 3.910 0.028 RESID 18 (R): HA 3.998 3.998 4.645 -0.647 RESID 18 (R): H 7.925 7.925 8.417 -0.492 RESID 19 (A): HA 4.177 4.177 4.604 -0.427 RESID 19 (A): H 8.189 8.189 8.085 0.104 RESID 20 (Q): HA 3.942 3.942 4.133 -0.191 RESID 20 (Q): H 8.184 8.184 8.604 -0.420 RESID 21 (D): HA 4.431 4.431 4.468 -0.037 RESID 22 (F): HA 4.402 4.402 4.769 -0.367 RESID 22 (F): H 8.420 8.420 7.463 0.957 RESID 23 (V): HA 3.489 3.489 3.698 -0.209 RESID 23 (V): H 8.394 8.394 8.795 -0.401 RESID 24 (Q): HA 3.893 3.893 4.201 -0.308 RESID 24 (Q): H 8.157 8.157 7.809 0.348 RESID 25 (W): HA 4.133 4.133 4.705 -0.572 RESID 25 (W): H 8.091 8.091 8.253 -0.162 RESID 26 (L): HA 3.460 3.460 1.789 1.671 RESID 26 (L): H 8.562 8.562 7.528 1.034 RESID 27 (M): HA 4.034 4.034 4.388 -0.354 RESID 27 (M): H 8.453 8.453 7.311 1.142 RESID 28 (N): HA 4.535 4.535 4.701 -0.166 RESID 28 (N): H 7.718 7.718 8.165 -0.447 N HA C CA CB H RESID 5 (T): ----- -0.323 ----- ----- ----- ----- RESID 6 (F): ----- -0.763 ----- ----- ----- ----- RESID 7 (T): ----- 1.080 ----- ----- ----- ----- RESID 8 (S): ----- -0.053 ----- ----- ----- ----- RESID 9 (D): ----- 0.119 ----- ----- ----- ----- RESID 10 (Y): ----- -0.106 ----- ----- ----- ----- RESID 11 (S): ----- -0.275 ----- ----- ----- ----- RESID 12 (K): ----- -0.303 ----- ----- ----- ----- RESID 13 (K): ----- -0.334 ----- ----- ----- 0.044 RESID 14 (L): ----- 0.028 ----- ----- ----- ----- RESID 18 (R): ----- -0.647 ----- ----- ----- -0.492 RESID 19 (A): ----- -0.427 ----- ----- ----- 0.104 RESID 20 (Q): ----- -0.191 ----- ----- ----- -0.420 RESID 21 (D): ----- -0.037 ----- ----- ----- ----- RESID 22 (F): ----- -0.367 ----- ----- ----- 0.957 RESID 23 (V): ----- -0.209 ----- ----- ----- -0.401 RESID 24 (Q): ----- -0.308 ----- ----- ----- 0.348 RESID 25 (W): ----- -0.572 ----- ----- ----- -0.162 RESID 26 (L): ----- 1.671 ----- ----- ----- 1.034 RESID 27 (M): ----- -0.354 ----- ----- ----- 1.142 RESID 28 (N): ----- -0.166 ----- ----- ----- -0.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 23 Average Difference: 0.088 +/- 0.535 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: 0.620 ppm Count: 11 Average Difference: -0.155 +/- 0.630 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.645 -0.557 RESID 6 (F): HA 4.292 4.292 4.998 -0.706 RESID 7 (T): HA 4.234 4.234 3.174 1.060 RESID 8 (S): HA 4.081 4.081 4.088 -0.007 RESID 9 (D): HA 4.439 4.439 4.421 0.018 RESID 10 (Y): HA 4.118 4.118 4.196 -0.078 RESID 11 (S): HA 4.083 4.083 4.453 -0.370 RESID 12 (K): HA 4.041 4.041 4.502 -0.461 RESID 13 (K): HA 3.881 3.881 4.215 -0.334 RESID 13 (K): H 7.585 7.585 7.706 -0.121 RESID 14 (L): HA 3.938 3.938 3.958 -0.020 RESID 18 (R): HA 3.998 3.998 4.599 -0.601 RESID 18 (R): H 7.925 7.925 8.405 -0.480 RESID 19 (A): HA 4.177 4.177 4.578 -0.401 RESID 19 (A): H 8.189 8.189 8.155 0.034 RESID 20 (Q): HA 3.942 3.942 4.047 -0.105 RESID 20 (Q): H 8.184 8.184 8.425 -0.241 RESID 21 (D): HA 4.431 4.431 4.445 -0.014 RESID 22 (F): HA 4.402 4.402 4.634 -0.232 RESID 22 (F): H 8.420 8.420 7.643 0.777 RESID 23 (V): HA 3.489 3.489 3.676 -0.187 RESID 23 (V): H 8.394 8.394 8.719 -0.325 RESID 24 (Q): HA 3.893 3.893 4.161 -0.268 RESID 24 (Q): H 8.157 8.157 8.054 0.103 RESID 25 (W): HA 4.133 4.133 4.569 -0.436 RESID 25 (W): H 8.091 8.091 8.287 -0.196 RESID 26 (L): HA 3.460 3.460 1.791 1.669 RESID 26 (L): H 8.562 8.562 7.435 1.127 RESID 27 (M): HA 4.034 4.034 4.402 -0.368 RESID 27 (M): H 8.453 8.453 7.122 1.331 RESID 28 (N): HA 4.535 4.535 4.455 0.080 RESID 28 (N): H 7.718 7.718 8.701 -0.983 N HA C CA CB H RESID 5 (T): ----- -0.557 ----- ----- ----- ----- RESID 6 (F): ----- -0.706 ----- ----- ----- ----- RESID 7 (T): ----- 1.060 ----- ----- ----- ----- RESID 8 (S): ----- -0.007 ----- ----- ----- ----- RESID 9 (D): ----- 0.018 ----- ----- ----- ----- RESID 10 (Y): ----- -0.078 ----- ----- ----- ----- RESID 11 (S): ----- -0.370 ----- ----- ----- ----- RESID 12 (K): ----- -0.461 ----- ----- ----- ----- RESID 13 (K): ----- -0.334 ----- ----- ----- -0.121 RESID 14 (L): ----- -0.020 ----- ----- ----- ----- RESID 18 (R): ----- -0.601 ----- ----- ----- -0.480 RESID 19 (A): ----- -0.401 ----- ----- ----- 0.034 RESID 20 (Q): ----- -0.105 ----- ----- ----- -0.241 RESID 21 (D): ----- -0.014 ----- ----- ----- ----- RESID 22 (F): ----- -0.232 ----- ----- ----- 0.777 RESID 23 (V): ----- -0.187 ----- ----- ----- -0.325 RESID 24 (Q): ----- -0.268 ----- ----- ----- 0.103 RESID 25 (W): ----- -0.436 ----- ----- ----- -0.196 RESID 26 (L): ----- 1.669 ----- ----- ----- 1.127 RESID 27 (M): ----- -0.368 ----- ----- ----- 1.331 RESID 28 (N): ----- 0.080 ----- ----- ----- -0.983 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 23 Average Difference: 0.076 +/- 0.533 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: 0.679 ppm Count: 11 Average Difference: -0.093 +/- 0.705 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 3.827 0.261 RESID 6 (F): HA 4.292 4.292 4.358 -0.066 RESID 7 (T): HA 4.234 4.234 3.442 0.792 RESID 8 (S): HA 4.081 4.081 4.304 -0.223 RESID 9 (D): HA 4.439 4.439 4.830 -0.391 RESID 10 (Y): HA 4.118 4.118 4.386 -0.268 RESID 11 (S): HA 4.083 4.083 4.224 -0.141 RESID 12 (K): HA 4.041 4.041 4.387 -0.346 RESID 13 (K): HA 3.881 3.881 3.836 0.045 RESID 13 (K): H 7.585 7.585 7.356 0.229 RESID 14 (L): HA 3.938 3.938 3.924 0.014 RESID 18 (R): HA 3.998 3.998 4.668 -0.670 RESID 18 (R): H 7.925 7.925 8.438 -0.513 RESID 19 (A): HA 4.177 4.177 4.588 -0.411 RESID 19 (A): H 8.189 8.189 8.074 0.115 RESID 20 (Q): HA 3.942 3.942 4.141 -0.199 RESID 20 (Q): H 8.184 8.184 8.475 -0.291 RESID 21 (D): HA 4.431 4.431 4.460 -0.029 RESID 22 (F): HA 4.402 4.402 4.772 -0.370 RESID 22 (F): H 8.420 8.420 7.533 0.887 RESID 23 (V): HA 3.489 3.489 3.594 -0.105 RESID 23 (V): H 8.394 8.394 8.699 -0.305 RESID 24 (Q): HA 3.893 3.893 4.200 -0.307 RESID 24 (Q): H 8.157 8.157 7.855 0.302 RESID 25 (W): HA 4.133 4.133 4.692 -0.559 RESID 25 (W): H 8.091 8.091 8.249 -0.158 RESID 26 (L): HA 3.460 3.460 1.776 1.684 RESID 26 (L): H 8.562 8.562 7.413 1.149 RESID 27 (M): HA 4.034 4.034 4.356 -0.322 RESID 27 (M): H 8.453 8.453 7.209 1.244 RESID 28 (N): HA 4.535 4.535 4.780 -0.245 RESID 28 (N): H 7.718 7.718 7.982 -0.264 N HA C CA CB H RESID 5 (T): ----- 0.261 ----- ----- ----- ----- RESID 6 (F): ----- -0.066 ----- ----- ----- ----- RESID 7 (T): ----- 0.792 ----- ----- ----- ----- RESID 8 (S): ----- -0.223 ----- ----- ----- ----- RESID 9 (D): ----- -0.391 ----- ----- ----- ----- RESID 10 (Y): ----- -0.268 ----- ----- ----- ----- RESID 11 (S): ----- -0.141 ----- ----- ----- ----- RESID 12 (K): ----- -0.346 ----- ----- ----- ----- RESID 13 (K): ----- 0.045 ----- ----- ----- 0.229 RESID 14 (L): ----- 0.014 ----- ----- ----- ----- RESID 18 (R): ----- -0.670 ----- ----- ----- -0.513 RESID 19 (A): ----- -0.411 ----- ----- ----- 0.115 RESID 20 (Q): ----- -0.199 ----- ----- ----- -0.291 RESID 21 (D): ----- -0.029 ----- ----- ----- ----- RESID 22 (F): ----- -0.370 ----- ----- ----- 0.887 RESID 23 (V): ----- -0.105 ----- ----- ----- -0.305 RESID 24 (Q): ----- -0.307 ----- ----- ----- 0.302 RESID 25 (W): ----- -0.559 ----- ----- ----- -0.158 RESID 26 (L): ----- 1.684 ----- ----- ----- 1.149 RESID 27 (M): ----- -0.322 ----- ----- ----- 1.244 RESID 28 (N): ----- -0.245 ----- ----- ----- -0.264 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: 23 Average Difference: 0.066 +/- 0.490 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: 0.629 ppm Count: 11 Average Difference: -0.218 +/- 0.618 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.437 -0.349 RESID 6 (F): HA 4.292 4.292 4.375 -0.083 RESID 7 (T): HA 4.234 4.234 4.382 -0.148 RESID 8 (S): HA 4.081 4.081 4.232 -0.151 RESID 9 (D): HA 4.439 4.439 4.287 0.152 RESID 10 (Y): HA 4.118 4.118 4.229 -0.111 RESID 11 (S): HA 4.083 4.083 4.473 -0.390 RESID 12 (K): HA 4.041 4.041 4.416 -0.375 RESID 13 (K): HA 3.881 3.881 4.278 -0.397 RESID 13 (K): H 7.585 7.585 7.927 -0.342 RESID 14 (L): HA 3.938 3.938 4.158 -0.220 RESID 18 (R): HA 3.998 3.998 4.576 -0.578 RESID 18 (R): H 7.925 7.925 8.396 -0.471 RESID 19 (A): HA 4.177 4.177 4.656 -0.479 RESID 19 (A): H 8.189 8.189 7.882 0.307 RESID 20 (Q): HA 3.942 3.942 4.146 -0.204 RESID 20 (Q): H 8.184 8.184 8.190 -0.006 RESID 21 (D): HA 4.431 4.431 4.572 -0.141 RESID 22 (F): HA 4.402 4.402 4.823 -0.421 RESID 22 (F): H 8.420 8.420 7.425 0.995 RESID 23 (V): HA 3.489 3.489 3.657 -0.168 RESID 23 (V): H 8.394 8.394 8.239 0.155 RESID 24 (Q): HA 3.893 3.893 4.191 -0.298 RESID 24 (Q): H 8.157 8.157 8.065 0.092 RESID 25 (W): HA 4.133 4.133 4.609 -0.476 RESID 25 (W): H 8.091 8.091 8.163 -0.072 RESID 26 (L): HA 3.460 3.460 1.677 1.782 RESID 26 (L): H 8.562 8.562 7.373 1.189 RESID 27 (M): HA 4.034 4.034 4.357 -0.323 RESID 27 (M): H 8.453 8.453 7.089 1.364 RESID 28 (N): HA 4.535 4.535 4.496 0.039 RESID 28 (N): H 7.718 7.718 8.580 -0.862 N HA C CA CB H RESID 5 (T): ----- -0.349 ----- ----- ----- ----- RESID 6 (F): ----- -0.083 ----- ----- ----- ----- RESID 7 (T): ----- -0.148 ----- ----- ----- ----- RESID 8 (S): ----- -0.151 ----- ----- ----- ----- RESID 9 (D): ----- 0.152 ----- ----- ----- ----- RESID 10 (Y): ----- -0.111 ----- ----- ----- ----- RESID 11 (S): ----- -0.390 ----- ----- ----- ----- RESID 12 (K): ----- -0.375 ----- ----- ----- ----- RESID 13 (K): ----- -0.397 ----- ----- ----- -0.342 RESID 14 (L): ----- -0.220 ----- ----- ----- ----- RESID 18 (R): ----- -0.578 ----- ----- ----- -0.471 RESID 19 (A): ----- -0.479 ----- ----- ----- 0.307 RESID 20 (Q): ----- -0.204 ----- ----- ----- -0.006 RESID 21 (D): ----- -0.141 ----- ----- ----- ----- RESID 22 (F): ----- -0.421 ----- ----- ----- 0.995 RESID 23 (V): ----- -0.168 ----- ----- ----- 0.155 RESID 24 (Q): ----- -0.298 ----- ----- ----- 0.092 RESID 25 (W): ----- -0.476 ----- ----- ----- -0.072 RESID 26 (L): ----- 1.782 ----- ----- ----- 1.189 RESID 27 (M): ----- -0.323 ----- ----- ----- 1.364 RESID 28 (N): ----- 0.039 ----- ----- ----- -0.862 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 23 Average Difference: 0.121 +/- 0.475 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: 0.706 ppm Count: 11 Average Difference: -0.213 +/- 0.705 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.558 -0.470 RESID 6 (F): HA 4.292 4.292 4.708 -0.416 RESID 7 (T): HA 4.234 4.234 4.137 0.097 RESID 8 (S): HA 4.081 4.081 4.156 -0.075 RESID 9 (D): HA 4.439 4.439 4.709 -0.270 RESID 10 (Y): HA 4.118 4.118 4.567 -0.449 RESID 11 (S): HA 4.083 4.083 4.574 -0.491 RESID 12 (K): HA 4.041 4.041 4.458 -0.417 RESID 13 (K): HA 3.881 3.881 4.471 -0.590 RESID 13 (K): H 7.585 7.585 7.619 -0.034 RESID 14 (L): HA 3.938 3.938 4.059 -0.121 RESID 18 (R): HA 3.998 3.998 4.473 -0.475 RESID 18 (R): H 7.925 7.925 8.294 -0.369 RESID 19 (A): HA 4.177 4.177 4.586 -0.409 RESID 19 (A): H 8.189 8.189 7.986 0.203 RESID 20 (Q): HA 3.942 3.942 4.143 -0.201 RESID 20 (Q): H 8.184 8.184 8.440 -0.256 RESID 21 (D): HA 4.431 4.431 4.516 -0.085 RESID 22 (F): HA 4.402 4.402 4.719 -0.317 RESID 22 (F): H 8.420 8.420 7.580 0.840 RESID 23 (V): HA 3.489 3.489 3.603 -0.114 RESID 23 (V): H 8.394 8.394 8.785 -0.391 RESID 24 (Q): HA 3.893 3.893 4.207 -0.314 RESID 24 (Q): H 8.157 8.157 7.885 0.272 RESID 25 (W): HA 4.133 4.133 4.705 -0.572 RESID 25 (W): H 8.091 8.091 8.251 -0.160 RESID 26 (L): HA 3.460 3.460 1.813 1.647 RESID 26 (L): H 8.562 8.562 7.408 1.154 RESID 27 (M): HA 4.034 4.034 4.373 -0.339 RESID 27 (M): H 8.453 8.453 7.240 1.213 RESID 28 (N): HA 4.535 4.535 4.703 -0.168 RESID 28 (N): H 7.718 7.718 8.032 -0.314 N HA C CA CB H RESID 5 (T): ----- -0.470 ----- ----- ----- ----- RESID 6 (F): ----- -0.416 ----- ----- ----- ----- RESID 7 (T): ----- 0.097 ----- ----- ----- ----- RESID 8 (S): ----- -0.075 ----- ----- ----- ----- RESID 9 (D): ----- -0.270 ----- ----- ----- ----- RESID 10 (Y): ----- -0.449 ----- ----- ----- ----- RESID 11 (S): ----- -0.491 ----- ----- ----- ----- RESID 12 (K): ----- -0.417 ----- ----- ----- ----- RESID 13 (K): ----- -0.590 ----- ----- ----- -0.034 RESID 14 (L): ----- -0.121 ----- ----- ----- ----- RESID 18 (R): ----- -0.475 ----- ----- ----- -0.369 RESID 19 (A): ----- -0.409 ----- ----- ----- 0.203 RESID 20 (Q): ----- -0.201 ----- ----- ----- -0.256 RESID 21 (D): ----- -0.085 ----- ----- ----- ----- RESID 22 (F): ----- -0.317 ----- ----- ----- 0.840 RESID 23 (V): ----- -0.114 ----- ----- ----- -0.391 RESID 24 (Q): ----- -0.314 ----- ----- ----- 0.272 RESID 25 (W): ----- -0.572 ----- ----- ----- -0.160 RESID 26 (L): ----- 1.647 ----- ----- ----- 1.154 RESID 27 (M): ----- -0.339 ----- ----- ----- 1.213 RESID 28 (N): ----- -0.168 ----- ----- ----- -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 23 Average Difference: 0.184 +/- 0.456 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: 0.611 ppm Count: 11 Average Difference: -0.196 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.632 -0.544 RESID 6 (F): HA 4.292 4.292 4.899 -0.607 RESID 7 (T): HA 4.234 4.234 3.027 1.206 RESID 8 (S): HA 4.081 4.081 4.303 -0.222 RESID 9 (D): HA 4.439 4.439 4.872 -0.433 RESID 10 (Y): HA 4.118 4.118 4.544 -0.426 RESID 11 (S): HA 4.083 4.083 3.894 0.189 RESID 12 (K): HA 4.041 4.041 4.213 -0.172 RESID 13 (K): HA 3.881 3.881 4.422 -0.541 RESID 13 (K): H 7.585 7.585 7.762 -0.177 RESID 14 (L): HA 3.938 3.938 4.027 -0.089 RESID 18 (R): HA 3.998 3.998 4.463 -0.465 RESID 18 (R): H 7.925 7.925 8.194 -0.269 RESID 19 (A): HA 4.177 4.177 4.586 -0.409 RESID 19 (A): H 8.189 8.189 7.959 0.230 RESID 20 (Q): HA 3.942 3.942 4.132 -0.190 RESID 20 (Q): H 8.184 8.184 8.378 -0.194 RESID 21 (D): HA 4.431 4.431 4.511 -0.080 RESID 22 (F): HA 4.402 4.402 4.742 -0.340 RESID 22 (F): H 8.420 8.420 7.574 0.846 RESID 23 (V): HA 3.489 3.489 3.694 -0.205 RESID 23 (V): H 8.394 8.394 8.633 -0.239 RESID 24 (Q): HA 3.893 3.893 4.199 -0.306 RESID 24 (Q): H 8.157 8.157 7.773 0.384 RESID 25 (W): HA 4.133 4.133 4.697 -0.564 RESID 25 (W): H 8.091 8.091 8.270 -0.179 RESID 26 (L): HA 3.460 3.460 1.839 1.621 RESID 26 (L): H 8.562 8.562 7.538 1.024 RESID 27 (M): HA 4.034 4.034 4.353 -0.319 RESID 27 (M): H 8.453 8.453 7.358 1.095 RESID 28 (N): HA 4.535 4.535 4.786 -0.251 RESID 28 (N): H 7.718 7.718 8.061 -0.343 N HA C CA CB H RESID 5 (T): ----- -0.544 ----- ----- ----- ----- RESID 6 (F): ----- -0.607 ----- ----- ----- ----- RESID 7 (T): ----- 1.206 ----- ----- ----- ----- RESID 8 (S): ----- -0.222 ----- ----- ----- ----- RESID 9 (D): ----- -0.433 ----- ----- ----- ----- RESID 10 (Y): ----- -0.426 ----- ----- ----- ----- RESID 11 (S): ----- 0.189 ----- ----- ----- ----- RESID 12 (K): ----- -0.172 ----- ----- ----- ----- RESID 13 (K): ----- -0.541 ----- ----- ----- -0.177 RESID 14 (L): ----- -0.089 ----- ----- ----- ----- RESID 18 (R): ----- -0.465 ----- ----- ----- -0.269 RESID 19 (A): ----- -0.409 ----- ----- ----- 0.230 RESID 20 (Q): ----- -0.190 ----- ----- ----- -0.194 RESID 21 (D): ----- -0.080 ----- ----- ----- ----- RESID 22 (F): ----- -0.340 ----- ----- ----- 0.846 RESID 23 (V): ----- -0.205 ----- ----- ----- -0.239 RESID 24 (Q): ----- -0.306 ----- ----- ----- 0.384 RESID 25 (W): ----- -0.564 ----- ----- ----- -0.179 RESID 26 (L): ----- 1.621 ----- ----- ----- 1.024 RESID 27 (M): ----- -0.319 ----- ----- ----- 1.095 RESID 28 (N): ----- -0.251 ----- ----- ----- -0.343 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 23 Average Difference: 0.143 +/- 0.533 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: 0.565 ppm Count: 11 Average Difference: -0.198 +/- 0.555 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.610 -0.522 RESID 6 (F): HA 4.292 4.292 4.781 -0.489 RESID 7 (T): HA 4.234 4.234 3.675 0.559 RESID 8 (S): HA 4.081 4.081 4.200 -0.119 RESID 9 (D): HA 4.439 4.439 4.554 -0.115 RESID 10 (Y): HA 4.118 4.118 4.478 -0.360 RESID 11 (S): HA 4.083 4.083 4.171 -0.088 RESID 12 (K): HA 4.041 4.041 4.451 -0.410 RESID 13 (K): HA 3.881 3.881 4.267 -0.386 RESID 13 (K): H 7.585 7.585 8.230 -0.645 RESID 14 (L): HA 3.938 3.938 4.033 -0.095 RESID 18 (R): HA 3.998 3.998 4.627 -0.629 RESID 18 (R): H 7.925 7.925 8.481 -0.556 RESID 19 (A): HA 4.177 4.177 4.622 -0.445 RESID 19 (A): H 8.189 8.189 8.107 0.082 RESID 20 (Q): HA 3.942 3.942 4.113 -0.171 RESID 20 (Q): H 8.184 8.184 8.472 -0.288 RESID 21 (D): HA 4.431 4.431 4.451 -0.020 RESID 22 (F): HA 4.402 4.402 4.743 -0.341 RESID 22 (F): H 8.420 8.420 7.596 0.824 RESID 23 (V): HA 3.489 3.489 3.670 -0.181 RESID 23 (V): H 8.394 8.394 8.783 -0.389 RESID 24 (Q): HA 3.893 3.893 4.246 -0.353 RESID 24 (Q): H 8.157 8.157 7.805 0.352 RESID 25 (W): HA 4.133 4.133 4.671 -0.538 RESID 25 (W): H 8.091 8.091 8.411 -0.320 RESID 26 (L): HA 3.460 3.460 1.963 1.497 RESID 26 (L): H 8.562 8.562 7.577 0.985 RESID 27 (M): HA 4.034 4.034 4.399 -0.365 RESID 27 (M): H 8.453 8.453 7.520 0.933 RESID 28 (N): HA 4.535 4.535 4.886 -0.351 RESID 28 (N): H 7.718 7.718 8.219 -0.501 N HA C CA CB H RESID 5 (T): ----- -0.522 ----- ----- ----- ----- RESID 6 (F): ----- -0.489 ----- ----- ----- ----- RESID 7 (T): ----- 0.559 ----- ----- ----- ----- RESID 8 (S): ----- -0.119 ----- ----- ----- ----- RESID 9 (D): ----- -0.115 ----- ----- ----- ----- RESID 10 (Y): ----- -0.360 ----- ----- ----- ----- RESID 11 (S): ----- -0.088 ----- ----- ----- ----- RESID 12 (K): ----- -0.410 ----- ----- ----- ----- RESID 13 (K): ----- -0.386 ----- ----- ----- -0.645 RESID 14 (L): ----- -0.095 ----- ----- ----- ----- RESID 18 (R): ----- -0.629 ----- ----- ----- -0.556 RESID 19 (A): ----- -0.445 ----- ----- ----- 0.082 RESID 20 (Q): ----- -0.171 ----- ----- ----- -0.288 RESID 21 (D): ----- -0.020 ----- ----- ----- ----- RESID 22 (F): ----- -0.341 ----- ----- ----- 0.824 RESID 23 (V): ----- -0.181 ----- ----- ----- -0.389 RESID 24 (Q): ----- -0.353 ----- ----- ----- 0.352 RESID 25 (W): ----- -0.538 ----- ----- ----- -0.320 RESID 26 (L): ----- 1.497 ----- ----- ----- 0.985 RESID 27 (M): ----- -0.365 ----- ----- ----- 0.933 RESID 28 (N): ----- -0.351 ----- ----- ----- -0.501 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 23 Average Difference: 0.160 +/- 0.449 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: 0.600 ppm Count: 11 Average Difference: -0.043 +/- 0.628 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.429 -0.341 RESID 6 (F): HA 4.292 4.292 4.369 -0.077 RESID 7 (T): HA 4.234 4.234 3.605 0.629 RESID 8 (S): HA 4.081 4.081 4.296 -0.215 RESID 9 (D): HA 4.439 4.439 4.781 -0.342 RESID 10 (Y): HA 4.118 4.118 4.646 -0.528 RESID 11 (S): HA 4.083 4.083 4.576 -0.493 RESID 12 (K): HA 4.041 4.041 4.428 -0.387 RESID 13 (K): HA 3.881 3.881 4.393 -0.512 RESID 13 (K): H 7.585 7.585 8.112 -0.527 RESID 14 (L): HA 3.938 3.938 4.173 -0.235 RESID 18 (R): HA 3.998 3.998 4.563 -0.565 RESID 18 (R): H 7.925 7.925 8.450 -0.525 RESID 19 (A): HA 4.177 4.177 4.585 -0.408 RESID 19 (A): H 8.189 8.189 8.031 0.158 RESID 20 (Q): HA 3.942 3.942 4.080 -0.138 RESID 20 (Q): H 8.184 8.184 8.469 -0.285 RESID 21 (D): HA 4.431 4.431 4.436 -0.005 RESID 22 (F): HA 4.402 4.402 4.584 -0.182 RESID 22 (F): H 8.420 8.420 7.806 0.614 RESID 23 (V): HA 3.489 3.489 3.672 -0.183 RESID 23 (V): H 8.394 8.394 8.698 -0.304 RESID 24 (Q): HA 3.893 3.893 4.208 -0.315 RESID 24 (Q): H 8.157 8.157 8.030 0.127 RESID 25 (W): HA 4.133 4.133 4.625 -0.492 RESID 25 (W): H 8.091 8.091 8.116 -0.025 RESID 26 (L): HA 3.460 3.460 1.816 1.644 RESID 26 (L): H 8.562 8.562 7.761 0.801 RESID 27 (M): HA 4.034 4.034 4.398 -0.364 RESID 27 (M): H 8.453 8.453 7.466 0.987 RESID 28 (N): HA 4.535 4.535 4.729 -0.194 RESID 28 (N): H 7.718 7.718 8.133 -0.415 N HA C CA CB H RESID 5 (T): ----- -0.341 ----- ----- ----- ----- RESID 6 (F): ----- -0.077 ----- ----- ----- ----- RESID 7 (T): ----- 0.629 ----- ----- ----- ----- RESID 8 (S): ----- -0.215 ----- ----- ----- ----- RESID 9 (D): ----- -0.342 ----- ----- ----- ----- RESID 10 (Y): ----- -0.528 ----- ----- ----- ----- RESID 11 (S): ----- -0.493 ----- ----- ----- ----- RESID 12 (K): ----- -0.387 ----- ----- ----- ----- RESID 13 (K): ----- -0.512 ----- ----- ----- -0.527 RESID 14 (L): ----- -0.235 ----- ----- ----- ----- RESID 18 (R): ----- -0.565 ----- ----- ----- -0.525 RESID 19 (A): ----- -0.408 ----- ----- ----- 0.158 RESID 20 (Q): ----- -0.138 ----- ----- ----- -0.285 RESID 21 (D): ----- -0.005 ----- ----- ----- ----- RESID 22 (F): ----- -0.182 ----- ----- ----- 0.614 RESID 23 (V): ----- -0.183 ----- ----- ----- -0.304 RESID 24 (Q): ----- -0.315 ----- ----- ----- 0.127 RESID 25 (W): ----- -0.492 ----- ----- ----- -0.025 RESID 26 (L): ----- 1.644 ----- ----- ----- 0.801 RESID 27 (M): ----- -0.364 ----- ----- ----- 0.987 RESID 28 (N): ----- -0.194 ----- ----- ----- -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 23 Average Difference: 0.163 +/- 0.470 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: 0.516 ppm Count: 11 Average Difference: -0.055 +/- 0.538 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (T): HA 4.088 4.088 4.601 -0.513 RESID 6 (F): HA 4.292 4.292 4.519 -0.227 RESID 7 (T): HA 4.234 4.234 3.984 0.250 RESID 8 (S): HA 4.081 4.081 4.223 -0.142 RESID 9 (D): HA 4.439 4.439 4.851 -0.412 RESID 10 (Y): HA 4.118 4.118 4.741 -0.623 RESID 11 (S): HA 4.083 4.083 3.399 0.684 RESID 12 (K): HA 4.041 4.041 4.362 -0.321 RESID 13 (K): HA 3.881 3.881 4.315 -0.434 RESID 13 (K): H 7.585 7.585 7.590 -0.005 RESID 14 (L): HA 3.938 3.938 4.029 -0.091 RESID 18 (R): HA 3.998 3.998 4.640 -0.642 RESID 18 (R): H 7.925 7.925 8.422 -0.497 RESID 19 (A): HA 4.177 4.177 4.579 -0.402 RESID 19 (A): H 8.189 8.189 8.057 0.132 RESID 20 (Q): HA 3.942 3.942 4.076 -0.134 RESID 20 (Q): H 8.184 8.184 8.468 -0.284 RESID 21 (D): HA 4.431 4.431 4.450 -0.019 RESID 22 (F): HA 4.402 4.402 4.603 -0.201 RESID 22 (F): H 8.420 8.420 7.741 0.679 RESID 23 (V): HA 3.489 3.489 3.613 -0.124 RESID 23 (V): H 8.394 8.394 8.672 -0.278 RESID 24 (Q): HA 3.893 3.893 4.173 -0.280 RESID 24 (Q): H 8.157 8.157 8.015 0.142 RESID 25 (W): HA 4.133 4.133 4.605 -0.472 RESID 25 (W): H 8.091 8.091 8.204 -0.113 RESID 26 (L): HA 3.460 3.460 1.912 1.548 RESID 26 (L): H 8.562 8.562 7.674 0.888 RESID 27 (M): HA 4.034 4.034 4.381 -0.347 RESID 27 (M): H 8.453 8.453 7.391 1.062 RESID 28 (N): HA 4.535 4.535 4.730 -0.195 RESID 28 (N): H 7.718 7.718 8.198 -0.480 N HA C CA CB H RESID 5 (T): ----- -0.513 ----- ----- ----- ----- RESID 6 (F): ----- -0.227 ----- ----- ----- ----- RESID 7 (T): ----- 0.250 ----- ----- ----- ----- RESID 8 (S): ----- -0.142 ----- ----- ----- ----- RESID 9 (D): ----- -0.412 ----- ----- ----- ----- RESID 10 (Y): ----- -0.623 ----- ----- ----- ----- RESID 11 (S): ----- 0.684 ----- ----- ----- ----- RESID 12 (K): ----- -0.321 ----- ----- ----- ----- RESID 13 (K): ----- -0.434 ----- ----- ----- -0.005 RESID 14 (L): ----- -0.091 ----- ----- ----- ----- RESID 18 (R): ----- -0.642 ----- ----- ----- -0.497 RESID 19 (A): ----- -0.402 ----- ----- ----- 0.132 RESID 20 (Q): ----- -0.134 ----- ----- ----- -0.284 RESID 21 (D): ----- -0.019 ----- ----- ----- ----- RESID 22 (F): ----- -0.201 ----- ----- ----- 0.679 RESID 23 (V): ----- -0.124 ----- ----- ----- -0.278 RESID 24 (Q): ----- -0.280 ----- ----- ----- 0.142 RESID 25 (W): ----- -0.472 ----- ----- ----- -0.113 RESID 26 (L): ----- 1.548 ----- ----- ----- 0.888 RESID 27 (M): ----- -0.347 ----- ----- ----- 1.062 RESID 28 (N): ----- -0.195 ----- ----- ----- -0.480 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 23 Average Difference: 0.128 +/- 0.471 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: 0.528 ppm Count: 11 Average Difference: -0.113 +/- 0.541 ppm