For BMRB entry 25949: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.439 0.327 RESID 3 (E): HA 4.299 4.299 4.341 -0.042 RESID 3 (E): H 8.598 8.598 8.484 0.114 RESID 4 (G): H 8.461 8.461 8.083 0.378 RESID 5 (T): HA 4.201 4.201 4.449 -0.248 RESID 5 (T): H 7.920 7.920 7.662 0.258 RESID 6 (F): HA 4.626 4.626 4.547 0.079 RESID 6 (F): H 8.292 8.292 8.376 -0.084 RESID 7 (T): HA 4.212 4.212 4.529 -0.317 RESID 7 (T): H 8.000 8.000 8.226 -0.226 RESID 8 (S): HA 4.317 4.317 4.803 -0.486 RESID 8 (S): H 8.230 8.230 8.435 -0.205 RESID 9 (D): HA 4.541 4.541 4.223 0.318 RESID 9 (D): H 8.409 8.409 9.743 -1.334 RESID 10 (L): HA 4.173 4.173 4.078 0.095 RESID 10 (L): H 8.135 8.135 8.298 -0.163 RESID 11 (S): HA 4.091 4.091 4.441 -0.350 RESID 11 (S): H 8.137 8.137 7.958 0.179 RESID 12 (K): HA 4.038 4.038 4.138 -0.100 RESID 12 (K): H 8.047 8.047 8.368 -0.321 RESID 13 (Q): HA 4.009 4.009 4.416 -0.407 RESID 13 (Q): H 8.066 8.066 9.078 -1.012 RESID 14 (M): HA 4.127 4.127 4.629 -0.502 RESID 14 (M): H 8.135 8.135 8.297 -0.162 RESID 15 (E): HA 4.102 4.102 4.841 -0.739 RESID 15 (E): H 8.120 8.120 8.207 -0.087 RESID 16 (E): HA 4.012 4.012 4.439 -0.427 RESID 16 (E): H 8.105 8.105 8.259 -0.154 RESID 17 (E): HA 3.945 3.945 3.821 0.124 RESID 17 (E): H 8.028 8.028 7.679 0.349 RESID 18 (A): HA 4.105 4.105 4.139 -0.034 RESID 18 (A): H 7.897 7.897 8.983 -1.086 RESID 19 (V): HA 3.783 3.783 4.323 -0.540 RESID 19 (V): H 7.793 7.793 7.247 0.546 RESID 20 (R): HA 4.064 4.064 4.069 -0.005 RESID 20 (R): H 7.866 7.866 8.220 -0.354 RESID 21 (C): HA 4.481 4.481 4.430 0.051 RESID 21 (C): H 8.389 8.389 8.203 0.186 RESID 22 (F): HA 4.131 4.131 4.167 -0.036 RESID 22 (F): H 8.161 8.161 8.070 0.091 RESID 23 (I): HA 3.614 3.614 3.808 -0.194 RESID 23 (I): H 7.706 7.706 8.137 -0.431 RESID 24 (E): HA 3.910 3.910 4.215 -0.305 RESID 24 (E): H 8.164 8.164 7.557 0.607 RESID 25 (C): HA 4.332 4.332 4.459 -0.127 RESID 25 (C): H 8.622 8.622 8.729 -0.107 RESID 26 (L): HA 4.017 4.017 3.898 0.119 RESID 26 (L): H 7.614 7.614 8.030 -0.416 RESID 27 (K): HA 4.204 4.204 4.187 0.017 RESID 27 (K): H 7.724 7.724 7.371 0.353 RESID 28 (G): H 7.738 7.738 8.255 -0.517 RESID 29 (I): HA 4.284 4.284 4.655 -0.371 RESID 29 (I): H 7.665 7.665 7.265 0.400 RESID 30 (G): H 8.354 8.354 8.568 -0.214 RESID 31 (H): HA 4.397 4.397 4.668 -0.271 RESID 31 (H): H 8.236 8.236 8.425 -0.189 RESID 32 (K): HA 3.947 3.947 4.126 -0.179 RESID 32 (K): H 7.900 7.900 7.983 -0.083 RESID 33 (Y): HA 4.602 4.602 4.712 -0.110 RESID 33 (Y): H 7.750 7.750 7.789 -0.039 RESID 34 (P): HA 4.142 4.142 4.183 -0.041 RESID 35 (F): HA 4.404 4.404 4.879 -0.475 RESID 35 (F): H 6.871 6.871 7.230 -0.359 RESID 36 (C): HA 4.768 4.768 4.538 0.230 RESID 36 (C): H 7.429 7.429 7.491 -0.062 RESID 37 (H): HA 4.620 4.620 4.140 0.480 RESID 37 (H): H 8.640 8.640 8.641 -0.001 RESID 38 (C): HA 4.651 4.651 4.622 0.029 RESID 38 (C): H 8.544 8.544 7.626 0.918 N HA C CA CB H RESID 3 (E): ----- -0.042 ----- ----- ----- 0.114 RESID 4 (G): ----- ----- ----- ----- ----- 0.378 RESID 5 (T): ----- -0.248 ----- ----- ----- 0.258 RESID 6 (F): ----- 0.079 ----- ----- ----- -0.084 RESID 7 (T): ----- -0.317 ----- ----- ----- -0.226 RESID 8 (S): ----- -0.486 ----- ----- ----- -0.205 RESID 9 (D): ----- 0.318 ----- ----- ----- -1.334 RESID 10 (L): ----- 0.095 ----- ----- ----- -0.163 RESID 11 (S): ----- -0.350 ----- ----- ----- 0.179 RESID 12 (K): ----- -0.100 ----- ----- ----- -0.321 RESID 13 (Q): ----- -0.407 ----- ----- ----- -1.012 RESID 14 (M): ----- -0.502 ----- ----- ----- -0.162 RESID 15 (E): ----- -0.739 ----- ----- ----- -0.087 RESID 16 (E): ----- -0.427 ----- ----- ----- -0.154 RESID 17 (E): ----- 0.124 ----- ----- ----- 0.349 RESID 18 (A): ----- -0.034 ----- ----- ----- -1.086 RESID 19 (V): ----- -0.540 ----- ----- ----- 0.546 RESID 20 (R): ----- -0.005 ----- ----- ----- -0.354 RESID 21 (C): ----- 0.051 ----- ----- ----- 0.186 RESID 22 (F): ----- -0.036 ----- ----- ----- 0.091 RESID 23 (I): ----- -0.194 ----- ----- ----- -0.431 RESID 24 (E): ----- -0.305 ----- ----- ----- 0.607 RESID 25 (C): ----- -0.127 ----- ----- ----- -0.107 RESID 26 (L): ----- 0.119 ----- ----- ----- -0.416 RESID 27 (K): ----- 0.017 ----- ----- ----- 0.353 RESID 28 (G): ----- ----- ----- ----- ----- -0.517 RESID 29 (I): ----- -0.371 ----- ----- ----- 0.400 RESID 30 (G): ----- ----- ----- ----- ----- -0.214 RESID 31 (H): ----- -0.271 ----- ----- ----- -0.189 RESID 32 (K): ----- -0.179 ----- ----- ----- -0.083 RESID 33 (Y): ----- -0.110 ----- ----- ----- -0.039 RESID 34 (P): ----- -0.041 ----- ----- ----- ----- RESID 35 (F): ----- -0.475 ----- ----- ----- -0.359 RESID 36 (C): ----- 0.230 ----- ----- ----- -0.062 RESID 37 (H): ----- 0.480 ----- ----- ----- -0.001 RESID 38 (C): ----- 0.029 ----- ----- ----- 0.918 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 41 Average Difference: 0.118 +/- 0.268 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: 0.459 ppm Count: 36 Average Difference: 0.081 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.726 0.040 RESID 3 (E): HA 4.299 4.299 3.677 0.622 RESID 3 (E): H 8.598 8.598 8.455 0.143 RESID 4 (G): H 8.461 8.461 7.805 0.656 RESID 5 (T): HA 4.201 4.201 4.341 -0.140 RESID 5 (T): H 7.920 7.920 7.453 0.467 RESID 6 (F): HA 4.626 4.626 4.762 -0.136 RESID 6 (F): H 8.292 8.292 8.528 -0.236 RESID 7 (T): HA 4.212 4.212 4.469 -0.257 RESID 7 (T): H 8.000 8.000 8.602 -0.602 RESID 8 (S): HA 4.317 4.317 4.604 -0.287 RESID 8 (S): H 8.230 8.230 8.457 -0.227 RESID 9 (D): HA 4.541 4.541 4.398 0.143 RESID 9 (D): H 8.409 8.409 8.696 -0.287 RESID 10 (L): HA 4.173 4.173 4.204 -0.031 RESID 10 (L): H 8.135 8.135 8.322 -0.187 RESID 11 (S): HA 4.091 4.091 4.325 -0.234 RESID 11 (S): H 8.137 8.137 7.876 0.261 RESID 12 (K): HA 4.038 4.038 4.007 0.031 RESID 12 (K): H 8.047 8.047 8.195 -0.148 RESID 13 (Q): HA 4.009 4.009 4.185 -0.176 RESID 13 (Q): H 8.066 8.066 7.705 0.361 RESID 14 (M): HA 4.127 4.127 4.285 -0.158 RESID 14 (M): H 8.135 8.135 8.117 0.018 RESID 15 (E): HA 4.102 4.102 4.438 -0.336 RESID 15 (E): H 8.120 8.120 7.575 0.545 RESID 16 (E): HA 4.012 4.012 4.457 -0.445 RESID 16 (E): H 8.105 8.105 8.582 -0.477 RESID 17 (E): HA 3.945 3.945 4.400 -0.455 RESID 17 (E): H 8.028 8.028 8.658 -0.630 RESID 18 (A): HA 4.105 4.105 4.054 0.051 RESID 18 (A): H 7.897 7.897 9.103 -1.206 RESID 19 (V): HA 3.783 3.783 3.908 -0.125 RESID 19 (V): H 7.793 7.793 7.376 0.417 RESID 20 (R): HA 4.064 4.064 3.964 0.100 RESID 20 (R): H 7.866 7.866 7.784 0.082 RESID 21 (C): HA 4.481 4.481 4.462 0.019 RESID 21 (C): H 8.389 8.389 8.002 0.387 RESID 22 (F): HA 4.131 4.131 4.140 -0.009 RESID 22 (F): H 8.161 8.161 7.777 0.384 RESID 23 (I): HA 3.614 3.614 3.755 -0.141 RESID 23 (I): H 7.706 7.706 7.951 -0.245 RESID 24 (E): HA 3.910 3.910 4.060 -0.150 RESID 24 (E): H 8.164 8.164 8.337 -0.173 RESID 25 (C): HA 4.332 4.332 4.349 -0.017 RESID 25 (C): H 8.622 8.622 7.998 0.624 RESID 26 (L): HA 4.017 4.017 4.003 0.014 RESID 26 (L): H 7.614 7.614 7.672 -0.058 RESID 27 (K): HA 4.204 4.204 4.175 0.029 RESID 27 (K): H 7.724 7.724 7.870 -0.146 RESID 28 (G): H 7.738 7.738 8.214 -0.476 RESID 29 (I): HA 4.284 4.284 4.460 -0.176 RESID 29 (I): H 7.665 7.665 7.779 -0.114 RESID 30 (G): H 8.354 8.354 8.465 -0.111 RESID 31 (H): HA 4.397 4.397 4.168 0.229 RESID 31 (H): H 8.236 8.236 8.015 0.221 RESID 32 (K): HA 3.947 3.947 4.132 -0.185 RESID 32 (K): H 7.900 7.900 8.363 -0.463 RESID 33 (Y): HA 4.602 4.602 4.869 -0.267 RESID 33 (Y): H 7.750 7.750 7.509 0.241 RESID 34 (P): HA 4.142 4.142 4.360 -0.218 RESID 35 (F): HA 4.404 4.404 4.790 -0.386 RESID 35 (F): H 6.871 6.871 7.495 -0.624 RESID 36 (C): HA 4.768 4.768 4.465 0.303 RESID 36 (C): H 7.429 7.429 7.349 0.080 RESID 37 (H): HA 4.620 4.620 4.633 -0.013 RESID 37 (H): H 8.640 8.640 8.995 -0.355 RESID 38 (C): HA 4.651 4.651 4.536 0.115 RESID 38 (C): H 8.544 8.544 7.818 0.726 N HA C CA CB H RESID 3 (E): ----- 0.622 ----- ----- ----- 0.143 RESID 4 (G): ----- ----- ----- ----- ----- 0.656 RESID 5 (T): ----- -0.140 ----- ----- ----- 0.467 RESID 6 (F): ----- -0.136 ----- ----- ----- -0.236 RESID 7 (T): ----- -0.257 ----- ----- ----- -0.602 RESID 8 (S): ----- -0.287 ----- ----- ----- -0.227 RESID 9 (D): ----- 0.143 ----- ----- ----- -0.287 RESID 10 (L): ----- -0.031 ----- ----- ----- -0.187 RESID 11 (S): ----- -0.234 ----- ----- ----- 0.261 RESID 12 (K): ----- 0.031 ----- ----- ----- -0.148 RESID 13 (Q): ----- -0.176 ----- ----- ----- 0.361 RESID 14 (M): ----- -0.158 ----- ----- ----- 0.018 RESID 15 (E): ----- -0.336 ----- ----- ----- 0.545 RESID 16 (E): ----- -0.445 ----- ----- ----- -0.477 RESID 17 (E): ----- -0.455 ----- ----- ----- -0.630 RESID 18 (A): ----- 0.051 ----- ----- ----- -1.206 RESID 19 (V): ----- -0.125 ----- ----- ----- 0.417 RESID 20 (R): ----- 0.100 ----- ----- ----- 0.082 RESID 21 (C): ----- 0.019 ----- ----- ----- 0.387 RESID 22 (F): ----- -0.009 ----- ----- ----- 0.384 RESID 23 (I): ----- -0.141 ----- ----- ----- -0.245 RESID 24 (E): ----- -0.150 ----- ----- ----- -0.173 RESID 25 (C): ----- -0.017 ----- ----- ----- 0.624 RESID 26 (L): ----- 0.014 ----- ----- ----- -0.058 RESID 27 (K): ----- 0.029 ----- ----- ----- -0.146 RESID 28 (G): ----- ----- ----- ----- ----- -0.476 RESID 29 (I): ----- -0.176 ----- ----- ----- -0.114 RESID 30 (G): ----- ----- ----- ----- ----- -0.111 RESID 31 (H): ----- 0.229 ----- ----- ----- 0.221 RESID 32 (K): ----- -0.185 ----- ----- ----- -0.463 RESID 33 (Y): ----- -0.267 ----- ----- ----- 0.241 RESID 34 (P): ----- -0.218 ----- ----- ----- ----- RESID 35 (F): ----- -0.386 ----- ----- ----- -0.624 RESID 36 (C): ----- 0.303 ----- ----- ----- 0.080 RESID 37 (H): ----- -0.013 ----- ----- ----- -0.355 RESID 38 (C): ----- 0.115 ----- ----- ----- 0.726 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 41 Average Difference: 0.041 +/- 0.253 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: 0.424 ppm Count: 36 Average Difference: 0.031 +/- 0.428 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.956 -0.190 RESID 3 (E): HA 4.299 4.299 4.519 -0.220 RESID 3 (E): H 8.598 8.598 8.304 0.294 RESID 4 (G): H 8.461 8.461 8.559 -0.098 RESID 5 (T): HA 4.201 4.201 4.617 -0.416 RESID 5 (T): H 7.920 7.920 8.537 -0.617 RESID 6 (F): HA 4.626 4.626 4.839 -0.213 RESID 6 (F): H 8.292 8.292 8.730 -0.438 RESID 7 (T): HA 4.212 4.212 4.531 -0.319 RESID 7 (T): H 8.000 8.000 8.123 -0.123 RESID 8 (S): HA 4.317 4.317 4.624 -0.307 RESID 8 (S): H 8.230 8.230 8.646 -0.416 RESID 9 (D): HA 4.541 4.541 4.216 0.325 RESID 9 (D): H 8.409 8.409 9.480 -1.071 RESID 10 (L): HA 4.173 4.173 4.117 0.056 RESID 10 (L): H 8.135 8.135 8.305 -0.169 RESID 11 (S): HA 4.091 4.091 4.369 -0.278 RESID 11 (S): H 8.137 8.137 7.970 0.167 RESID 12 (K): HA 4.038 4.038 4.047 -0.009 RESID 12 (K): H 8.047 8.047 8.307 -0.260 RESID 13 (Q): HA 4.009 4.009 4.282 -0.273 RESID 13 (Q): H 8.066 8.066 8.410 -0.344 RESID 14 (M): HA 4.127 4.127 4.274 -0.147 RESID 14 (M): H 8.135 8.135 7.882 0.253 RESID 15 (E): HA 4.102 4.102 4.237 -0.135 RESID 15 (E): H 8.120 8.120 8.616 -0.496 RESID 16 (E): HA 4.012 4.012 4.189 -0.177 RESID 16 (E): H 8.105 8.105 8.083 0.022 RESID 17 (E): HA 3.945 3.945 4.170 -0.225 RESID 17 (E): H 8.028 8.028 7.376 0.652 RESID 18 (A): HA 4.105 4.105 4.068 0.037 RESID 18 (A): H 7.897 7.897 8.925 -1.028 RESID 19 (V): HA 3.783 3.783 4.321 -0.538 RESID 19 (V): H 7.793 7.793 7.196 0.597 RESID 20 (R): HA 4.064 4.064 4.162 -0.098 RESID 20 (R): H 7.866 7.866 8.598 -0.732 RESID 21 (C): HA 4.481 4.481 4.356 0.125 RESID 21 (C): H 8.389 8.389 8.004 0.385 RESID 22 (F): HA 4.131 4.131 4.192 -0.061 RESID 22 (F): H 8.161 8.161 8.012 0.149 RESID 23 (I): HA 3.614 3.614 3.878 -0.264 RESID 23 (I): H 7.706 7.706 7.786 -0.080 RESID 24 (E): HA 3.910 3.910 4.194 -0.284 RESID 24 (E): H 8.164 8.164 7.492 0.672 RESID 25 (C): HA 4.332 4.332 4.655 -0.323 RESID 25 (C): H 8.622 8.622 8.694 -0.072 RESID 26 (L): HA 4.017 4.017 4.004 0.013 RESID 26 (L): H 7.614 7.614 8.144 -0.530 RESID 27 (K): HA 4.204 4.204 4.270 -0.066 RESID 27 (K): H 7.724 7.724 7.419 0.305 RESID 28 (G): H 7.738 7.738 8.241 -0.503 RESID 29 (I): HA 4.284 4.284 4.588 -0.304 RESID 29 (I): H 7.665 7.665 7.358 0.307 RESID 30 (G): H 8.354 8.354 8.528 -0.174 RESID 31 (H): HA 4.397 4.397 4.509 -0.112 RESID 31 (H): H 8.236 8.236 8.352 -0.116 RESID 32 (K): HA 3.947 3.947 4.068 -0.121 RESID 32 (K): H 7.900 7.900 7.979 -0.079 RESID 33 (Y): HA 4.602 4.602 4.536 0.066 RESID 33 (Y): H 7.750 7.750 7.651 0.099 RESID 34 (P): HA 4.142 4.142 4.299 -0.157 RESID 35 (F): HA 4.404 4.404 4.423 -0.019 RESID 35 (F): H 6.871 6.871 6.759 0.112 RESID 36 (C): HA 4.768 4.768 4.444 0.324 RESID 36 (C): H 7.429 7.429 7.717 -0.288 RESID 37 (H): HA 4.620 4.620 4.753 -0.133 RESID 37 (H): H 8.640 8.640 8.265 0.375 RESID 38 (C): HA 4.651 4.651 4.840 -0.189 RESID 38 (C): H 8.544 8.544 7.757 0.787 N HA C CA CB H RESID 3 (E): ----- -0.220 ----- ----- ----- 0.294 RESID 4 (G): ----- ----- ----- ----- ----- -0.098 RESID 5 (T): ----- -0.416 ----- ----- ----- -0.617 RESID 6 (F): ----- -0.213 ----- ----- ----- -0.438 RESID 7 (T): ----- -0.319 ----- ----- ----- -0.123 RESID 8 (S): ----- -0.307 ----- ----- ----- -0.416 RESID 9 (D): ----- 0.325 ----- ----- ----- -1.071 RESID 10 (L): ----- 0.056 ----- ----- ----- -0.169 RESID 11 (S): ----- -0.278 ----- ----- ----- 0.167 RESID 12 (K): ----- -0.009 ----- ----- ----- -0.260 RESID 13 (Q): ----- -0.273 ----- ----- ----- -0.344 RESID 14 (M): ----- -0.147 ----- ----- ----- 0.253 RESID 15 (E): ----- -0.135 ----- ----- ----- -0.496 RESID 16 (E): ----- -0.177 ----- ----- ----- 0.022 RESID 17 (E): ----- -0.225 ----- ----- ----- 0.652 RESID 18 (A): ----- 0.037 ----- ----- ----- -1.028 RESID 19 (V): ----- -0.538 ----- ----- ----- 0.597 RESID 20 (R): ----- -0.098 ----- ----- ----- -0.732 RESID 21 (C): ----- 0.125 ----- ----- ----- 0.385 RESID 22 (F): ----- -0.061 ----- ----- ----- 0.149 RESID 23 (I): ----- -0.264 ----- ----- ----- -0.080 RESID 24 (E): ----- -0.284 ----- ----- ----- 0.672 RESID 25 (C): ----- -0.323 ----- ----- ----- -0.072 RESID 26 (L): ----- 0.013 ----- ----- ----- -0.530 RESID 27 (K): ----- -0.066 ----- ----- ----- 0.305 RESID 28 (G): ----- ----- ----- ----- ----- -0.503 RESID 29 (I): ----- -0.304 ----- ----- ----- 0.307 RESID 30 (G): ----- ----- ----- ----- ----- -0.174 RESID 31 (H): ----- -0.112 ----- ----- ----- -0.116 RESID 32 (K): ----- -0.121 ----- ----- ----- -0.079 RESID 33 (Y): ----- 0.066 ----- ----- ----- 0.099 RESID 34 (P): ----- -0.157 ----- ----- ----- ----- RESID 35 (F): ----- -0.019 ----- ----- ----- 0.112 RESID 36 (C): ----- 0.324 ----- ----- ----- -0.288 RESID 37 (H): ----- -0.133 ----- ----- ----- 0.375 RESID 38 (C): ----- -0.189 ----- ----- ----- 0.787 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 41 Average Difference: 0.132 +/- 0.189 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: 36 Average Difference: 0.074 +/- 0.449 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.365 0.401 RESID 3 (E): HA 4.299 4.299 4.347 -0.048 RESID 3 (E): H 8.598 8.598 8.401 0.197 RESID 4 (G): H 8.461 8.461 8.229 0.232 RESID 5 (T): HA 4.201 4.201 4.360 -0.159 RESID 5 (T): H 7.920 7.920 7.340 0.580 RESID 6 (F): HA 4.626 4.626 4.820 -0.194 RESID 6 (F): H 8.292 8.292 8.353 -0.061 RESID 7 (T): HA 4.212 4.212 4.668 -0.456 RESID 7 (T): H 8.000 8.000 8.748 -0.748 RESID 8 (S): HA 4.317 4.317 4.601 -0.284 RESID 8 (S): H 8.230 8.230 8.769 -0.539 RESID 9 (D): HA 4.541 4.541 4.309 0.233 RESID 9 (D): H 8.409 8.409 8.477 -0.068 RESID 10 (L): HA 4.173 4.173 4.200 -0.027 RESID 10 (L): H 8.135 8.135 8.053 0.082 RESID 11 (S): HA 4.091 4.091 4.256 -0.165 RESID 11 (S): H 8.137 8.137 8.269 -0.132 RESID 12 (K): HA 4.038 4.038 4.026 0.012 RESID 12 (K): H 8.047 8.047 8.281 -0.234 RESID 13 (Q): HA 4.009 4.009 4.488 -0.479 RESID 13 (Q): H 8.066 8.066 7.756 0.310 RESID 14 (M): HA 4.127 4.127 4.478 -0.351 RESID 14 (M): H 8.135 8.135 7.626 0.509 RESID 15 (E): HA 4.102 4.102 4.517 -0.415 RESID 15 (E): H 8.120 8.120 7.823 0.297 RESID 16 (E): HA 4.012 4.012 4.485 -0.473 RESID 16 (E): H 8.105 8.105 8.448 -0.343 RESID 17 (E): HA 3.945 3.945 4.236 -0.291 RESID 17 (E): H 8.028 8.028 8.477 -0.449 RESID 18 (A): HA 4.105 4.105 4.091 0.014 RESID 18 (A): H 7.897 7.897 8.858 -0.961 RESID 19 (V): HA 3.783 3.783 4.162 -0.379 RESID 19 (V): H 7.793 7.793 7.615 0.178 RESID 20 (R): HA 4.064 4.064 3.964 0.100 RESID 20 (R): H 7.866 7.866 8.455 -0.589 RESID 21 (C): HA 4.481 4.481 4.486 -0.005 RESID 21 (C): H 8.389 8.389 8.192 0.197 RESID 22 (F): HA 4.131 4.131 4.191 -0.060 RESID 22 (F): H 8.161 8.161 7.998 0.163 RESID 23 (I): HA 3.614 3.614 3.772 -0.158 RESID 23 (I): H 7.706 7.706 7.789 -0.083 RESID 24 (E): HA 3.910 3.910 4.072 -0.162 RESID 24 (E): H 8.164 8.164 8.308 -0.144 RESID 25 (C): HA 4.332 4.332 4.297 0.035 RESID 25 (C): H 8.622 8.622 8.423 0.199 RESID 26 (L): HA 4.017 4.017 4.002 0.015 RESID 26 (L): H 7.614 7.614 8.007 -0.393 RESID 27 (K): HA 4.204 4.204 4.296 -0.092 RESID 27 (K): H 7.724 7.724 7.478 0.246 RESID 28 (G): H 7.738 7.738 8.215 -0.477 RESID 29 (I): HA 4.284 4.284 4.536 -0.252 RESID 29 (I): H 7.665 7.665 7.832 -0.167 RESID 30 (G): H 8.354 8.354 8.394 -0.040 RESID 31 (H): HA 4.397 4.397 4.115 0.282 RESID 31 (H): H 8.236 8.236 8.580 -0.344 RESID 32 (K): HA 3.947 3.947 4.329 -0.382 RESID 32 (K): H 7.900 7.900 8.491 -0.591 RESID 33 (Y): HA 4.602 4.602 4.721 -0.119 RESID 33 (Y): H 7.750 7.750 7.331 0.419 RESID 34 (P): HA 4.142 4.142 4.218 -0.076 RESID 35 (F): HA 4.404 4.404 4.793 -0.389 RESID 35 (F): H 6.871 6.871 7.393 -0.522 RESID 36 (C): HA 4.768 4.768 4.554 0.214 RESID 36 (C): H 7.429 7.429 7.515 -0.086 RESID 37 (H): HA 4.620 4.620 4.652 -0.032 RESID 37 (H): H 8.640 8.640 8.967 -0.327 RESID 38 (C): HA 4.651 4.651 4.387 0.264 RESID 38 (C): H 8.544 8.544 8.809 -0.265 N HA C CA CB H RESID 3 (E): ----- -0.048 ----- ----- ----- 0.197 RESID 4 (G): ----- ----- ----- ----- ----- 0.232 RESID 5 (T): ----- -0.159 ----- ----- ----- 0.580 RESID 6 (F): ----- -0.194 ----- ----- ----- -0.061 RESID 7 (T): ----- -0.456 ----- ----- ----- -0.748 RESID 8 (S): ----- -0.284 ----- ----- ----- -0.539 RESID 9 (D): ----- 0.233 ----- ----- ----- -0.068 RESID 10 (L): ----- -0.027 ----- ----- ----- 0.082 RESID 11 (S): ----- -0.165 ----- ----- ----- -0.132 RESID 12 (K): ----- 0.012 ----- ----- ----- -0.234 RESID 13 (Q): ----- -0.479 ----- ----- ----- 0.310 RESID 14 (M): ----- -0.351 ----- ----- ----- 0.509 RESID 15 (E): ----- -0.415 ----- ----- ----- 0.297 RESID 16 (E): ----- -0.473 ----- ----- ----- -0.343 RESID 17 (E): ----- -0.291 ----- ----- ----- -0.449 RESID 18 (A): ----- 0.014 ----- ----- ----- -0.961 RESID 19 (V): ----- -0.379 ----- ----- ----- 0.178 RESID 20 (R): ----- 0.100 ----- ----- ----- -0.589 RESID 21 (C): ----- -0.005 ----- ----- ----- 0.197 RESID 22 (F): ----- -0.060 ----- ----- ----- 0.163 RESID 23 (I): ----- -0.158 ----- ----- ----- -0.083 RESID 24 (E): ----- -0.162 ----- ----- ----- -0.144 RESID 25 (C): ----- 0.035 ----- ----- ----- 0.199 RESID 26 (L): ----- 0.015 ----- ----- ----- -0.393 RESID 27 (K): ----- -0.092 ----- ----- ----- 0.246 RESID 28 (G): ----- ----- ----- ----- ----- -0.477 RESID 29 (I): ----- -0.252 ----- ----- ----- -0.167 RESID 30 (G): ----- ----- ----- ----- ----- -0.040 RESID 31 (H): ----- 0.282 ----- ----- ----- -0.344 RESID 32 (K): ----- -0.382 ----- ----- ----- -0.591 RESID 33 (Y): ----- -0.119 ----- ----- ----- 0.419 RESID 34 (P): ----- -0.076 ----- ----- ----- ----- RESID 35 (F): ----- -0.389 ----- ----- ----- -0.522 RESID 36 (C): ----- 0.214 ----- ----- ----- -0.086 RESID 37 (H): ----- -0.032 ----- ----- ----- -0.327 RESID 38 (C): ----- 0.264 ----- ----- ----- -0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 41 Average Difference: 0.106 +/- 0.236 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: 0.384 ppm Count: 36 Average Difference: 0.099 +/- 0.376 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.614 0.152 RESID 3 (E): HA 4.299 4.299 4.475 -0.176 RESID 3 (E): H 8.598 8.598 8.139 0.459 RESID 4 (G): H 8.461 8.461 8.402 0.059 RESID 5 (T): HA 4.201 4.201 4.227 -0.026 RESID 5 (T): H 7.920 7.920 7.680 0.240 RESID 6 (F): HA 4.626 4.626 4.792 -0.166 RESID 6 (F): H 8.292 8.292 8.567 -0.275 RESID 7 (T): HA 4.212 4.212 4.646 -0.434 RESID 7 (T): H 8.000 8.000 8.499 -0.499 RESID 8 (S): HA 4.317 4.317 4.847 -0.530 RESID 8 (S): H 8.230 8.230 8.400 -0.170 RESID 9 (D): HA 4.541 4.541 4.280 0.261 RESID 9 (D): H 8.409 8.409 9.805 -1.396 RESID 10 (L): HA 4.173 4.173 4.292 -0.119 RESID 10 (L): H 8.135 8.135 8.161 -0.026 RESID 11 (S): HA 4.091 4.091 4.304 -0.213 RESID 11 (S): H 8.137 8.137 7.891 0.246 RESID 12 (K): HA 4.038 4.038 3.953 0.085 RESID 12 (K): H 8.047 8.047 8.367 -0.320 RESID 13 (Q): HA 4.009 4.009 4.559 -0.550 RESID 13 (Q): H 8.066 8.066 7.904 0.162 RESID 14 (M): HA 4.127 4.127 4.415 -0.288 RESID 14 (M): H 8.135 8.135 8.644 -0.509 RESID 15 (E): HA 4.102 4.102 4.418 -0.316 RESID 15 (E): H 8.120 8.120 8.464 -0.344 RESID 16 (E): HA 4.012 4.012 4.367 -0.355 RESID 16 (E): H 8.105 8.105 8.200 -0.095 RESID 17 (E): HA 3.945 3.945 4.307 -0.362 RESID 17 (E): H 8.028 8.028 8.352 -0.324 RESID 18 (A): HA 4.105 4.105 4.035 0.070 RESID 18 (A): H 7.897 7.897 8.804 -0.907 RESID 19 (V): HA 3.783 3.783 4.128 -0.345 RESID 19 (V): H 7.793 7.793 7.314 0.479 RESID 20 (R): HA 4.064 4.064 3.970 0.094 RESID 20 (R): H 7.866 7.866 8.274 -0.408 RESID 21 (C): HA 4.481 4.481 4.452 0.029 RESID 21 (C): H 8.389 8.389 8.222 0.167 RESID 22 (F): HA 4.131 4.131 4.091 0.040 RESID 22 (F): H 8.161 8.161 7.558 0.603 RESID 23 (I): HA 3.614 3.614 3.931 -0.317 RESID 23 (I): H 7.706 7.706 7.750 -0.044 RESID 24 (E): HA 3.910 3.910 4.077 -0.167 RESID 24 (E): H 8.164 8.164 8.092 0.072 RESID 25 (C): HA 4.332 4.332 4.298 0.034 RESID 25 (C): H 8.622 8.622 8.461 0.161 RESID 26 (L): HA 4.017 4.017 4.118 -0.101 RESID 26 (L): H 7.614 7.614 7.919 -0.305 RESID 27 (K): HA 4.204 4.204 4.252 -0.048 RESID 27 (K): H 7.724 7.724 7.343 0.381 RESID 28 (G): H 7.738 7.738 8.236 -0.498 RESID 29 (I): HA 4.284 4.284 4.513 -0.229 RESID 29 (I): H 7.665 7.665 8.068 -0.403 RESID 30 (G): H 8.354 8.354 8.465 -0.111 RESID 31 (H): HA 4.397 4.397 3.857 0.540 RESID 31 (H): H 8.236 8.236 8.683 -0.447 RESID 32 (K): HA 3.947 3.947 3.628 0.319 RESID 32 (K): H 7.900 7.900 8.138 -0.238 RESID 33 (Y): HA 4.602 4.602 4.482 0.120 RESID 33 (Y): H 7.750 7.750 7.488 0.262 RESID 34 (P): HA 4.142 4.142 4.309 -0.167 RESID 35 (F): HA 4.404 4.404 4.669 -0.265 RESID 35 (F): H 6.871 6.871 6.907 -0.036 RESID 36 (C): HA 4.768 4.768 4.240 0.528 RESID 36 (C): H 7.429 7.429 7.385 0.044 RESID 37 (H): HA 4.620 4.620 4.635 -0.015 RESID 37 (H): H 8.640 8.640 8.222 0.418 RESID 38 (C): HA 4.651 4.651 4.749 -0.098 RESID 38 (C): H 8.544 8.544 8.088 0.456 N HA C CA CB H RESID 3 (E): ----- -0.176 ----- ----- ----- 0.459 RESID 4 (G): ----- ----- ----- ----- ----- 0.059 RESID 5 (T): ----- -0.026 ----- ----- ----- 0.240 RESID 6 (F): ----- -0.166 ----- ----- ----- -0.275 RESID 7 (T): ----- -0.434 ----- ----- ----- -0.499 RESID 8 (S): ----- -0.530 ----- ----- ----- -0.170 RESID 9 (D): ----- 0.261 ----- ----- ----- -1.396 RESID 10 (L): ----- -0.119 ----- ----- ----- -0.026 RESID 11 (S): ----- -0.213 ----- ----- ----- 0.246 RESID 12 (K): ----- 0.085 ----- ----- ----- -0.320 RESID 13 (Q): ----- -0.550 ----- ----- ----- 0.162 RESID 14 (M): ----- -0.288 ----- ----- ----- -0.509 RESID 15 (E): ----- -0.316 ----- ----- ----- -0.344 RESID 16 (E): ----- -0.355 ----- ----- ----- -0.095 RESID 17 (E): ----- -0.362 ----- ----- ----- -0.324 RESID 18 (A): ----- 0.070 ----- ----- ----- -0.907 RESID 19 (V): ----- -0.345 ----- ----- ----- 0.479 RESID 20 (R): ----- 0.094 ----- ----- ----- -0.408 RESID 21 (C): ----- 0.029 ----- ----- ----- 0.167 RESID 22 (F): ----- 0.040 ----- ----- ----- 0.603 RESID 23 (I): ----- -0.317 ----- ----- ----- -0.044 RESID 24 (E): ----- -0.167 ----- ----- ----- 0.072 RESID 25 (C): ----- 0.034 ----- ----- ----- 0.161 RESID 26 (L): ----- -0.101 ----- ----- ----- -0.305 RESID 27 (K): ----- -0.048 ----- ----- ----- 0.381 RESID 28 (G): ----- ----- ----- ----- ----- -0.498 RESID 29 (I): ----- -0.229 ----- ----- ----- -0.403 RESID 30 (G): ----- ----- ----- ----- ----- -0.111 RESID 31 (H): ----- 0.540 ----- ----- ----- -0.447 RESID 32 (K): ----- 0.319 ----- ----- ----- -0.238 RESID 33 (Y): ----- 0.120 ----- ----- ----- 0.262 RESID 34 (P): ----- -0.167 ----- ----- ----- ----- RESID 35 (F): ----- -0.265 ----- ----- ----- -0.036 RESID 36 (C): ----- 0.528 ----- ----- ----- 0.044 RESID 37 (H): ----- -0.015 ----- ----- ----- 0.418 RESID 38 (C): ----- -0.098 ----- ----- ----- 0.456 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 41 Average Difference: 0.098 +/- 0.255 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: 0.418 ppm Count: 36 Average Difference: 0.083 +/- 0.416 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.391 0.375 RESID 3 (E): HA 4.299 4.299 4.256 0.043 RESID 3 (E): H 8.598 8.598 8.422 0.176 RESID 4 (G): H 8.461 8.461 8.000 0.461 RESID 5 (T): HA 4.201 4.201 4.363 -0.162 RESID 5 (T): H 7.920 7.920 7.517 0.403 RESID 6 (F): HA 4.626 4.626 4.716 -0.090 RESID 6 (F): H 8.292 8.292 8.626 -0.334 RESID 7 (T): HA 4.212 4.212 4.665 -0.453 RESID 7 (T): H 8.000 8.000 8.597 -0.597 RESID 8 (S): HA 4.317 4.317 4.380 -0.063 RESID 8 (S): H 8.230 8.230 8.694 -0.464 RESID 9 (D): HA 4.541 4.541 4.345 0.196 RESID 9 (D): H 8.409 8.409 8.607 -0.198 RESID 10 (L): HA 4.173 4.173 4.192 -0.019 RESID 10 (L): H 8.135 8.135 7.625 0.510 RESID 11 (S): HA 4.091 4.091 4.443 -0.352 RESID 11 (S): H 8.137 8.137 8.126 0.011 RESID 12 (K): HA 4.038 4.038 4.033 0.005 RESID 12 (K): H 8.047 8.047 8.007 0.040 RESID 13 (Q): HA 4.009 4.009 4.183 -0.174 RESID 13 (Q): H 8.066 8.066 9.337 -1.271 RESID 14 (M): HA 4.127 4.127 4.717 -0.590 RESID 14 (M): H 8.135 8.135 7.898 0.237 RESID 15 (E): HA 4.102 4.102 4.273 -0.171 RESID 15 (E): H 8.120 8.120 8.551 -0.431 RESID 16 (E): HA 4.012 4.012 4.423 -0.411 RESID 16 (E): H 8.105 8.105 8.330 -0.225 RESID 17 (E): HA 3.945 3.945 4.225 -0.280 RESID 17 (E): H 8.028 8.028 8.330 -0.302 RESID 18 (A): HA 4.105 4.105 4.145 -0.040 RESID 18 (A): H 7.897 7.897 9.003 -1.106 RESID 19 (V): HA 3.783 3.783 4.008 -0.225 RESID 19 (V): H 7.793 7.793 7.365 0.428 RESID 20 (R): HA 4.064 4.064 4.046 0.018 RESID 20 (R): H 7.866 7.866 8.289 -0.423 RESID 21 (C): HA 4.481 4.481 4.544 -0.063 RESID 21 (C): H 8.389 8.389 8.190 0.199 RESID 22 (F): HA 4.131 4.131 4.161 -0.030 RESID 22 (F): H 8.161 8.161 7.825 0.336 RESID 23 (I): HA 3.614 3.614 3.726 -0.112 RESID 23 (I): H 7.706 7.706 7.941 -0.235 RESID 24 (E): HA 3.910 3.910 4.102 -0.192 RESID 24 (E): H 8.164 8.164 8.408 -0.244 RESID 25 (C): HA 4.332 4.332 4.288 0.044 RESID 25 (C): H 8.622 8.622 8.071 0.551 RESID 26 (L): HA 4.017 4.017 4.102 -0.085 RESID 26 (L): H 7.614 7.614 8.054 -0.440 RESID 27 (K): HA 4.204 4.204 4.272 -0.068 RESID 27 (K): H 7.724 7.724 7.473 0.251 RESID 28 (G): H 7.738 7.738 8.210 -0.472 RESID 29 (I): HA 4.284 4.284 4.457 -0.173 RESID 29 (I): H 7.665 7.665 7.689 -0.024 RESID 30 (G): H 8.354 8.354 8.474 -0.120 RESID 31 (H): HA 4.397 4.397 4.150 0.247 RESID 31 (H): H 8.236 8.236 8.370 -0.134 RESID 32 (K): HA 3.947 3.947 4.044 -0.097 RESID 32 (K): H 7.900 7.900 8.367 -0.467 RESID 33 (Y): HA 4.602 4.602 4.591 0.011 RESID 33 (Y): H 7.750 7.750 7.377 0.373 RESID 34 (P): HA 4.142 4.142 4.341 -0.199 RESID 35 (F): HA 4.404 4.404 4.600 -0.196 RESID 35 (F): H 6.871 6.871 6.945 -0.074 RESID 36 (C): HA 4.768 4.768 4.366 0.402 RESID 36 (C): H 7.429 7.429 7.598 -0.169 RESID 37 (H): HA 4.620 4.620 4.797 -0.177 RESID 37 (H): H 8.640 8.640 8.845 -0.205 RESID 38 (C): HA 4.651 4.651 4.563 0.088 RESID 38 (C): H 8.544 8.544 8.684 -0.140 N HA C CA CB H RESID 3 (E): ----- 0.043 ----- ----- ----- 0.176 RESID 4 (G): ----- ----- ----- ----- ----- 0.461 RESID 5 (T): ----- -0.162 ----- ----- ----- 0.403 RESID 6 (F): ----- -0.090 ----- ----- ----- -0.334 RESID 7 (T): ----- -0.453 ----- ----- ----- -0.597 RESID 8 (S): ----- -0.063 ----- ----- ----- -0.464 RESID 9 (D): ----- 0.196 ----- ----- ----- -0.198 RESID 10 (L): ----- -0.019 ----- ----- ----- 0.510 RESID 11 (S): ----- -0.352 ----- ----- ----- 0.011 RESID 12 (K): ----- 0.005 ----- ----- ----- 0.040 RESID 13 (Q): ----- -0.174 ----- ----- ----- -1.271 RESID 14 (M): ----- -0.590 ----- ----- ----- 0.237 RESID 15 (E): ----- -0.171 ----- ----- ----- -0.431 RESID 16 (E): ----- -0.411 ----- ----- ----- -0.225 RESID 17 (E): ----- -0.280 ----- ----- ----- -0.302 RESID 18 (A): ----- -0.040 ----- ----- ----- -1.106 RESID 19 (V): ----- -0.225 ----- ----- ----- 0.428 RESID 20 (R): ----- 0.018 ----- ----- ----- -0.423 RESID 21 (C): ----- -0.063 ----- ----- ----- 0.199 RESID 22 (F): ----- -0.030 ----- ----- ----- 0.336 RESID 23 (I): ----- -0.112 ----- ----- ----- -0.235 RESID 24 (E): ----- -0.192 ----- ----- ----- -0.244 RESID 25 (C): ----- 0.044 ----- ----- ----- 0.551 RESID 26 (L): ----- -0.085 ----- ----- ----- -0.440 RESID 27 (K): ----- -0.068 ----- ----- ----- 0.251 RESID 28 (G): ----- ----- ----- ----- ----- -0.472 RESID 29 (I): ----- -0.173 ----- ----- ----- -0.024 RESID 30 (G): ----- ----- ----- ----- ----- -0.120 RESID 31 (H): ----- 0.247 ----- ----- ----- -0.134 RESID 32 (K): ----- -0.097 ----- ----- ----- -0.467 RESID 33 (Y): ----- 0.011 ----- ----- ----- 0.373 RESID 34 (P): ----- -0.199 ----- ----- ----- ----- RESID 35 (F): ----- -0.196 ----- ----- ----- -0.074 RESID 36 (C): ----- 0.402 ----- ----- ----- -0.169 RESID 37 (H): ----- -0.177 ----- ----- ----- -0.205 RESID 38 (C): ----- 0.088 ----- ----- ----- -0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 41 Average Difference: 0.091 +/- 0.206 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: 0.430 ppm Count: 36 Average Difference: 0.103 +/- 0.423 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 7.890 0.876 RESID 3 (E): HA 4.299 4.299 4.322 -0.023 RESID 3 (E): H 8.598 8.598 8.392 0.206 RESID 4 (G): H 8.461 8.461 7.620 0.841 RESID 5 (T): HA 4.201 4.201 4.190 0.011 RESID 5 (T): H 7.920 7.920 8.149 -0.229 RESID 6 (F): HA 4.626 4.626 4.507 0.119 RESID 6 (F): H 8.292 8.292 8.484 -0.192 RESID 7 (T): HA 4.212 4.212 4.583 -0.371 RESID 7 (T): H 8.000 8.000 8.433 -0.433 RESID 8 (S): HA 4.317 4.317 4.468 -0.151 RESID 8 (S): H 8.230 8.230 8.348 -0.118 RESID 9 (D): HA 4.541 4.541 4.324 0.217 RESID 9 (D): H 8.409 8.409 8.707 -0.298 RESID 10 (L): HA 4.173 4.173 4.108 0.065 RESID 10 (L): H 8.135 8.135 7.776 0.359 RESID 11 (S): HA 4.091 4.091 4.368 -0.277 RESID 11 (S): H 8.137 8.137 8.057 0.080 RESID 12 (K): HA 4.038 4.038 4.014 0.024 RESID 12 (K): H 8.047 8.047 8.216 -0.169 RESID 13 (Q): HA 4.009 4.009 4.165 -0.156 RESID 13 (Q): H 8.066 8.066 8.073 -0.007 RESID 14 (M): HA 4.127 4.127 4.582 -0.455 RESID 14 (M): H 8.135 8.135 7.743 0.392 RESID 15 (E): HA 4.102 4.102 4.516 -0.414 RESID 15 (E): H 8.120 8.120 8.449 -0.329 RESID 16 (E): HA 4.012 4.012 4.372 -0.360 RESID 16 (E): H 8.105 8.105 8.557 -0.452 RESID 17 (E): HA 3.945 3.945 3.869 0.076 RESID 17 (E): H 8.028 8.028 8.191 -0.163 RESID 18 (A): HA 4.105 4.105 4.069 0.036 RESID 18 (A): H 7.897 7.897 8.932 -1.035 RESID 19 (V): HA 3.783 3.783 4.000 -0.217 RESID 19 (V): H 7.793 7.793 7.711 0.082 RESID 20 (R): HA 4.064 4.064 3.923 0.141 RESID 20 (R): H 7.866 7.866 8.712 -0.846 RESID 21 (C): HA 4.481 4.481 4.573 -0.092 RESID 21 (C): H 8.389 8.389 8.327 0.062 RESID 22 (F): HA 4.131 4.131 4.183 -0.052 RESID 22 (F): H 8.161 8.161 7.883 0.278 RESID 23 (I): HA 3.614 3.614 3.909 -0.295 RESID 23 (I): H 7.706 7.706 7.935 -0.229 RESID 24 (E): HA 3.910 3.910 4.184 -0.274 RESID 24 (E): H 8.164 8.164 8.287 -0.123 RESID 25 (C): HA 4.332 4.332 4.364 -0.032 RESID 25 (C): H 8.622 8.622 7.960 0.662 RESID 26 (L): HA 4.017 4.017 4.170 -0.153 RESID 26 (L): H 7.614 7.614 7.579 0.035 RESID 27 (K): HA 4.204 4.204 4.581 -0.377 RESID 27 (K): H 7.724 7.724 7.843 -0.119 RESID 28 (G): H 7.738 7.738 8.421 -0.683 RESID 29 (I): HA 4.284 4.284 4.486 -0.202 RESID 29 (I): H 7.665 7.665 7.514 0.151 RESID 30 (G): H 8.354 8.354 8.445 -0.091 RESID 31 (H): HA 4.397 4.397 4.234 0.163 RESID 31 (H): H 8.236 8.236 8.372 -0.136 RESID 32 (K): HA 3.947 3.947 3.965 -0.018 RESID 32 (K): H 7.900 7.900 7.867 0.033 RESID 33 (Y): HA 4.602 4.602 4.544 0.058 RESID 33 (Y): H 7.750 7.750 7.186 0.564 RESID 34 (P): HA 4.142 4.142 4.401 -0.259 RESID 35 (F): HA 4.404 4.404 4.600 -0.196 RESID 35 (F): H 6.871 6.871 6.898 -0.027 RESID 36 (C): HA 4.768 4.768 4.467 0.301 RESID 36 (C): H 7.429 7.429 7.795 -0.366 RESID 37 (H): HA 4.620 4.620 4.639 -0.019 RESID 37 (H): H 8.640 8.640 8.735 -0.095 RESID 38 (C): HA 4.651 4.651 4.377 0.274 RESID 38 (C): H 8.544 8.544 7.848 0.696 N HA C CA CB H RESID 3 (E): ----- -0.023 ----- ----- ----- 0.206 RESID 4 (G): ----- ----- ----- ----- ----- 0.841 RESID 5 (T): ----- 0.011 ----- ----- ----- -0.229 RESID 6 (F): ----- 0.119 ----- ----- ----- -0.192 RESID 7 (T): ----- -0.371 ----- ----- ----- -0.433 RESID 8 (S): ----- -0.151 ----- ----- ----- -0.118 RESID 9 (D): ----- 0.217 ----- ----- ----- -0.298 RESID 10 (L): ----- 0.065 ----- ----- ----- 0.359 RESID 11 (S): ----- -0.277 ----- ----- ----- 0.080 RESID 12 (K): ----- 0.024 ----- ----- ----- -0.169 RESID 13 (Q): ----- -0.156 ----- ----- ----- -0.007 RESID 14 (M): ----- -0.455 ----- ----- ----- 0.392 RESID 15 (E): ----- -0.414 ----- ----- ----- -0.329 RESID 16 (E): ----- -0.360 ----- ----- ----- -0.452 RESID 17 (E): ----- 0.076 ----- ----- ----- -0.163 RESID 18 (A): ----- 0.036 ----- ----- ----- -1.035 RESID 19 (V): ----- -0.217 ----- ----- ----- 0.082 RESID 20 (R): ----- 0.141 ----- ----- ----- -0.846 RESID 21 (C): ----- -0.092 ----- ----- ----- 0.062 RESID 22 (F): ----- -0.052 ----- ----- ----- 0.278 RESID 23 (I): ----- -0.295 ----- ----- ----- -0.229 RESID 24 (E): ----- -0.274 ----- ----- ----- -0.123 RESID 25 (C): ----- -0.032 ----- ----- ----- 0.662 RESID 26 (L): ----- -0.153 ----- ----- ----- 0.035 RESID 27 (K): ----- -0.377 ----- ----- ----- -0.119 RESID 28 (G): ----- ----- ----- ----- ----- -0.683 RESID 29 (I): ----- -0.202 ----- ----- ----- 0.151 RESID 30 (G): ----- ----- ----- ----- ----- -0.091 RESID 31 (H): ----- 0.163 ----- ----- ----- -0.136 RESID 32 (K): ----- -0.018 ----- ----- ----- 0.033 RESID 33 (Y): ----- 0.058 ----- ----- ----- 0.564 RESID 34 (P): ----- -0.259 ----- ----- ----- ----- RESID 35 (F): ----- -0.196 ----- ----- ----- -0.027 RESID 36 (C): ----- 0.301 ----- ----- ----- -0.366 RESID 37 (H): ----- -0.019 ----- ----- ----- -0.095 RESID 38 (C): ----- 0.274 ----- ----- ----- 0.696 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 41 Average Difference: 0.101 +/- 0.205 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: 36 Average Difference: 0.023 +/- 0.427 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.451 0.315 RESID 3 (E): HA 4.299 4.299 4.220 0.079 RESID 3 (E): H 8.598 8.598 10.649 -2.051 RESID 4 (G): H 8.461 8.461 8.372 0.089 RESID 5 (T): HA 4.201 4.201 4.365 -0.164 RESID 5 (T): H 7.920 7.920 7.619 0.301 RESID 6 (F): HA 4.626 4.626 4.620 0.006 RESID 6 (F): H 8.292 8.292 8.615 -0.323 RESID 7 (T): HA 4.212 4.212 4.677 -0.465 RESID 7 (T): H 8.000 8.000 8.671 -0.671 RESID 8 (S): HA 4.317 4.317 4.309 0.008 RESID 8 (S): H 8.230 8.230 8.903 -0.673 RESID 9 (D): HA 4.541 4.541 4.296 0.245 RESID 9 (D): H 8.409 8.409 9.064 -0.655 RESID 10 (L): HA 4.173 4.173 4.209 -0.036 RESID 10 (L): H 8.135 8.135 7.629 0.506 RESID 11 (S): HA 4.091 4.091 4.305 -0.214 RESID 11 (S): H 8.137 8.137 7.940 0.197 RESID 12 (K): HA 4.038 4.038 4.016 0.022 RESID 12 (K): H 8.047 8.047 8.200 -0.153 RESID 13 (Q): HA 4.009 4.009 4.417 -0.408 RESID 13 (Q): H 8.066 8.066 8.260 -0.194 RESID 14 (M): HA 4.127 4.127 4.631 -0.504 RESID 14 (M): H 8.135 8.135 8.406 -0.271 RESID 15 (E): HA 4.102 4.102 4.262 -0.160 RESID 15 (E): H 8.120 8.120 8.555 -0.435 RESID 16 (E): HA 4.012 4.012 4.107 -0.095 RESID 16 (E): H 8.105 8.105 7.964 0.141 RESID 17 (E): HA 3.945 3.945 3.093 0.852 RESID 17 (E): H 8.028 8.028 8.433 -0.405 RESID 18 (A): HA 4.105 4.105 4.077 0.028 RESID 18 (A): H 7.897 7.897 8.478 -0.581 RESID 19 (V): HA 3.783 3.783 4.131 -0.348 RESID 19 (V): H 7.793 7.793 7.318 0.475 RESID 20 (R): HA 4.064 4.064 3.992 0.072 RESID 20 (R): H 7.866 7.866 7.702 0.164 RESID 21 (C): HA 4.481 4.481 4.348 0.133 RESID 21 (C): H 8.389 8.389 8.141 0.248 RESID 22 (F): HA 4.131 4.131 4.151 -0.020 RESID 22 (F): H 8.161 8.161 7.841 0.320 RESID 23 (I): HA 3.614 3.614 3.867 -0.253 RESID 23 (I): H 7.706 7.706 7.999 -0.293 RESID 24 (E): HA 3.910 3.910 4.025 -0.115 RESID 24 (E): H 8.164 8.164 8.111 0.053 RESID 25 (C): HA 4.332 4.332 4.344 -0.012 RESID 25 (C): H 8.622 8.622 8.152 0.470 RESID 26 (L): HA 4.017 4.017 4.147 -0.130 RESID 26 (L): H 7.614 7.614 7.638 -0.024 RESID 27 (K): HA 4.204 4.204 4.387 -0.183 RESID 27 (K): H 7.724 7.724 7.448 0.276 RESID 28 (G): H 7.738 7.738 8.348 -0.610 RESID 29 (I): HA 4.284 4.284 4.605 -0.321 RESID 29 (I): H 7.665 7.665 7.859 -0.194 RESID 30 (G): H 8.354 8.354 8.194 0.160 RESID 31 (H): HA 4.397 4.397 4.355 0.042 RESID 31 (H): H 8.236 8.236 8.418 -0.182 RESID 32 (K): HA 3.947 3.947 4.150 -0.203 RESID 32 (K): H 7.900 7.900 8.113 -0.213 RESID 33 (Y): HA 4.602 4.602 4.665 -0.063 RESID 33 (Y): H 7.750 7.750 7.429 0.321 RESID 34 (P): HA 4.142 4.142 4.267 -0.125 RESID 35 (F): HA 4.404 4.404 4.725 -0.321 RESID 35 (F): H 6.871 6.871 7.022 -0.151 RESID 36 (C): HA 4.768 4.768 4.539 0.229 RESID 36 (C): H 7.429 7.429 7.573 -0.144 RESID 37 (H): HA 4.620 4.620 4.734 -0.114 RESID 37 (H): H 8.640 8.640 8.579 0.061 RESID 38 (C): HA 4.651 4.651 4.178 0.473 RESID 38 (C): H 8.544 8.544 8.166 0.378 N HA C CA CB H RESID 3 (E): ----- 0.079 ----- ----- ----- -2.051 RESID 4 (G): ----- ----- ----- ----- ----- 0.089 RESID 5 (T): ----- -0.164 ----- ----- ----- 0.301 RESID 6 (F): ----- 0.006 ----- ----- ----- -0.323 RESID 7 (T): ----- -0.465 ----- ----- ----- -0.671 RESID 8 (S): ----- 0.008 ----- ----- ----- -0.673 RESID 9 (D): ----- 0.245 ----- ----- ----- -0.655 RESID 10 (L): ----- -0.036 ----- ----- ----- 0.506 RESID 11 (S): ----- -0.214 ----- ----- ----- 0.197 RESID 12 (K): ----- 0.022 ----- ----- ----- -0.153 RESID 13 (Q): ----- -0.408 ----- ----- ----- -0.194 RESID 14 (M): ----- -0.504 ----- ----- ----- -0.271 RESID 15 (E): ----- -0.160 ----- ----- ----- -0.435 RESID 16 (E): ----- -0.095 ----- ----- ----- 0.141 RESID 17 (E): ----- 0.852 ----- ----- ----- -0.405 RESID 18 (A): ----- 0.028 ----- ----- ----- -0.581 RESID 19 (V): ----- -0.348 ----- ----- ----- 0.475 RESID 20 (R): ----- 0.072 ----- ----- ----- 0.164 RESID 21 (C): ----- 0.133 ----- ----- ----- 0.248 RESID 22 (F): ----- -0.020 ----- ----- ----- 0.320 RESID 23 (I): ----- -0.253 ----- ----- ----- -0.293 RESID 24 (E): ----- -0.115 ----- ----- ----- 0.053 RESID 25 (C): ----- -0.012 ----- ----- ----- 0.470 RESID 26 (L): ----- -0.130 ----- ----- ----- -0.024 RESID 27 (K): ----- -0.183 ----- ----- ----- 0.276 RESID 28 (G): ----- ----- ----- ----- ----- -0.610 RESID 29 (I): ----- -0.321 ----- ----- ----- -0.194 RESID 30 (G): ----- ----- ----- ----- ----- 0.160 RESID 31 (H): ----- 0.042 ----- ----- ----- -0.182 RESID 32 (K): ----- -0.203 ----- ----- ----- -0.213 RESID 33 (Y): ----- -0.063 ----- ----- ----- 0.321 RESID 34 (P): ----- -0.125 ----- ----- ----- ----- RESID 35 (F): ----- -0.321 ----- ----- ----- -0.151 RESID 36 (C): ----- 0.229 ----- ----- ----- -0.144 RESID 37 (H): ----- -0.114 ----- ----- ----- 0.061 RESID 38 (C): ----- 0.473 ----- ----- ----- 0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 41 Average Difference: 0.060 +/- 0.306 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: 0.489 ppm Count: 36 Average Difference: 0.104 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.356 0.410 RESID 3 (E): HA 4.299 4.299 4.304 -0.005 RESID 3 (E): H 8.598 8.598 8.469 0.129 RESID 4 (G): H 8.461 8.461 7.940 0.521 RESID 5 (T): HA 4.201 4.201 4.474 -0.273 RESID 5 (T): H 7.920 7.920 8.327 -0.407 RESID 6 (F): HA 4.626 4.626 4.739 -0.113 RESID 6 (F): H 8.292 8.292 8.317 -0.025 RESID 7 (T): HA 4.212 4.212 4.389 -0.177 RESID 7 (T): H 8.000 8.000 7.853 0.147 RESID 8 (S): HA 4.317 4.317 4.010 0.307 RESID 8 (S): H 8.230 8.230 8.432 -0.202 RESID 9 (D): HA 4.541 4.541 4.286 0.255 RESID 9 (D): H 8.409 8.409 8.354 0.055 RESID 10 (L): HA 4.173 4.173 4.116 0.057 RESID 10 (L): H 8.135 8.135 7.581 0.554 RESID 11 (S): HA 4.091 4.091 4.301 -0.210 RESID 11 (S): H 8.137 8.137 8.151 -0.014 RESID 12 (K): HA 4.038 4.038 3.927 0.111 RESID 12 (K): H 8.047 8.047 8.269 -0.222 RESID 13 (Q): HA 4.009 4.009 4.385 -0.376 RESID 13 (Q): H 8.066 8.066 8.085 -0.019 RESID 14 (M): HA 4.127 4.127 4.419 -0.292 RESID 14 (M): H 8.135 8.135 8.268 -0.133 RESID 15 (E): HA 4.102 4.102 4.262 -0.160 RESID 15 (E): H 8.120 8.120 8.543 -0.423 RESID 16 (E): HA 4.012 4.012 4.423 -0.411 RESID 16 (E): H 8.105 8.105 7.880 0.225 RESID 17 (E): HA 3.945 3.945 3.380 0.565 RESID 17 (E): H 8.028 8.028 8.414 -0.386 RESID 18 (A): HA 4.105 4.105 4.110 -0.005 RESID 18 (A): H 7.897 7.897 8.444 -0.547 RESID 19 (V): HA 3.783 3.783 3.798 -0.015 RESID 19 (V): H 7.793 7.793 7.396 0.397 RESID 20 (R): HA 4.064 4.064 4.006 0.058 RESID 20 (R): H 7.866 7.866 7.567 0.299 RESID 21 (C): HA 4.481 4.481 4.400 0.081 RESID 21 (C): H 8.389 8.389 7.898 0.491 RESID 22 (F): HA 4.131 4.131 4.019 0.112 RESID 22 (F): H 8.161 8.161 7.644 0.517 RESID 23 (I): HA 3.614 3.614 3.757 -0.143 RESID 23 (I): H 7.706 7.706 7.655 0.051 RESID 24 (E): HA 3.910 3.910 3.946 -0.036 RESID 24 (E): H 8.164 8.164 8.119 0.045 RESID 25 (C): HA 4.332 4.332 4.540 -0.208 RESID 25 (C): H 8.622 8.622 8.401 0.221 RESID 26 (L): HA 4.017 4.017 3.950 0.067 RESID 26 (L): H 7.614 7.614 7.825 -0.211 RESID 27 (K): HA 4.204 4.204 4.340 -0.136 RESID 27 (K): H 7.724 7.724 7.691 0.033 RESID 28 (G): H 7.738 7.738 7.951 -0.213 RESID 29 (I): HA 4.284 4.284 4.593 -0.309 RESID 29 (I): H 7.665 7.665 7.257 0.408 RESID 30 (G): H 8.354 8.354 8.578 -0.224 RESID 31 (H): HA 4.397 4.397 4.558 -0.161 RESID 31 (H): H 8.236 8.236 8.288 -0.052 RESID 32 (K): HA 3.947 3.947 4.230 -0.283 RESID 32 (K): H 7.900 7.900 8.084 -0.184 RESID 33 (Y): HA 4.602 4.602 4.747 -0.144 RESID 33 (Y): H 7.750 7.750 7.630 0.120 RESID 34 (P): HA 4.142 4.142 4.192 -0.050 RESID 35 (F): HA 4.404 4.404 4.709 -0.305 RESID 35 (F): H 6.871 6.871 6.976 -0.105 RESID 36 (C): HA 4.768 4.768 4.497 0.271 RESID 36 (C): H 7.429 7.429 7.970 -0.541 RESID 37 (H): HA 4.620 4.620 4.844 -0.224 RESID 37 (H): H 8.640 8.640 7.866 0.774 RESID 38 (C): HA 4.651 4.651 4.484 0.167 RESID 38 (C): H 8.544 8.544 7.648 0.896 N HA C CA CB H RESID 3 (E): ----- -0.005 ----- ----- ----- 0.129 RESID 4 (G): ----- ----- ----- ----- ----- 0.521 RESID 5 (T): ----- -0.273 ----- ----- ----- -0.407 RESID 6 (F): ----- -0.113 ----- ----- ----- -0.025 RESID 7 (T): ----- -0.177 ----- ----- ----- 0.147 RESID 8 (S): ----- 0.307 ----- ----- ----- -0.202 RESID 9 (D): ----- 0.255 ----- ----- ----- 0.055 RESID 10 (L): ----- 0.057 ----- ----- ----- 0.554 RESID 11 (S): ----- -0.210 ----- ----- ----- -0.014 RESID 12 (K): ----- 0.111 ----- ----- ----- -0.222 RESID 13 (Q): ----- -0.376 ----- ----- ----- -0.019 RESID 14 (M): ----- -0.292 ----- ----- ----- -0.133 RESID 15 (E): ----- -0.160 ----- ----- ----- -0.423 RESID 16 (E): ----- -0.411 ----- ----- ----- 0.225 RESID 17 (E): ----- 0.565 ----- ----- ----- -0.386 RESID 18 (A): ----- -0.005 ----- ----- ----- -0.547 RESID 19 (V): ----- -0.015 ----- ----- ----- 0.397 RESID 20 (R): ----- 0.058 ----- ----- ----- 0.299 RESID 21 (C): ----- 0.081 ----- ----- ----- 0.491 RESID 22 (F): ----- 0.112 ----- ----- ----- 0.517 RESID 23 (I): ----- -0.143 ----- ----- ----- 0.051 RESID 24 (E): ----- -0.036 ----- ----- ----- 0.045 RESID 25 (C): ----- -0.208 ----- ----- ----- 0.221 RESID 26 (L): ----- 0.067 ----- ----- ----- -0.211 RESID 27 (K): ----- -0.136 ----- ----- ----- 0.033 RESID 28 (G): ----- ----- ----- ----- ----- -0.213 RESID 29 (I): ----- -0.309 ----- ----- ----- 0.408 RESID 30 (G): ----- ----- ----- ----- ----- -0.224 RESID 31 (H): ----- -0.161 ----- ----- ----- -0.052 RESID 32 (K): ----- -0.283 ----- ----- ----- -0.184 RESID 33 (Y): ----- -0.144 ----- ----- ----- 0.120 RESID 34 (P): ----- -0.050 ----- ----- ----- ----- RESID 35 (F): ----- -0.305 ----- ----- ----- -0.105 RESID 36 (C): ----- 0.271 ----- ----- ----- -0.541 RESID 37 (H): ----- -0.224 ----- ----- ----- 0.774 RESID 38 (C): ----- 0.167 ----- ----- ----- 0.896 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 41 Average Difference: 0.038 +/- 0.218 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: 0.358 ppm Count: 36 Average Difference: -0.066 +/- 0.357 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.204 0.562 RESID 3 (E): HA 4.299 4.299 4.358 -0.059 RESID 3 (E): H 8.598 8.598 8.585 0.013 RESID 4 (G): H 8.461 8.461 8.436 0.025 RESID 5 (T): HA 4.201 4.201 4.726 -0.525 RESID 5 (T): H 7.920 7.920 8.119 -0.199 RESID 6 (F): HA 4.626 4.626 4.557 0.069 RESID 6 (F): H 8.292 8.292 8.907 -0.615 RESID 7 (T): HA 4.212 4.212 4.470 -0.258 RESID 7 (T): H 8.000 8.000 8.098 -0.098 RESID 8 (S): HA 4.317 4.317 4.633 -0.316 RESID 8 (S): H 8.230 8.230 8.192 0.038 RESID 9 (D): HA 4.541 4.541 4.157 0.384 RESID 9 (D): H 8.409 8.409 8.567 -0.158 RESID 10 (L): HA 4.173 4.173 4.129 0.044 RESID 10 (L): H 8.135 8.135 7.704 0.431 RESID 11 (S): HA 4.091 4.091 4.374 -0.283 RESID 11 (S): H 8.137 8.137 7.627 0.510 RESID 12 (K): HA 4.038 4.038 3.835 0.203 RESID 12 (K): H 8.047 8.047 8.147 -0.100 RESID 13 (Q): HA 4.009 4.009 4.139 -0.130 RESID 13 (Q): H 8.066 8.066 7.608 0.458 RESID 14 (M): HA 4.127 4.127 4.242 -0.115 RESID 14 (M): H 8.135 8.135 7.867 0.268 RESID 15 (E): HA 4.102 4.102 3.666 0.436 RESID 15 (E): H 8.120 8.120 8.505 -0.385 RESID 16 (E): HA 4.012 4.012 3.733 0.279 RESID 16 (E): H 8.105 8.105 8.265 -0.160 RESID 17 (E): HA 3.945 3.945 4.331 -0.386 RESID 17 (E): H 8.028 8.028 7.615 0.413 RESID 18 (A): HA 4.105 4.105 4.209 -0.104 RESID 18 (A): H 7.897 7.897 8.772 -0.875 RESID 19 (V): HA 3.783 3.783 3.886 -0.103 RESID 19 (V): H 7.793 7.793 7.694 0.099 RESID 20 (R): HA 4.064 4.064 4.053 0.011 RESID 20 (R): H 7.866 7.866 7.735 0.131 RESID 21 (C): HA 4.481 4.481 4.229 0.252 RESID 21 (C): H 8.389 8.389 8.025 0.364 RESID 22 (F): HA 4.131 4.131 4.108 0.023 RESID 22 (F): H 8.161 8.161 7.616 0.545 RESID 23 (I): HA 3.614 3.614 3.707 -0.093 RESID 23 (I): H 7.706 7.706 8.570 -0.864 RESID 24 (E): HA 3.910 3.910 3.944 -0.034 RESID 24 (E): H 8.164 8.164 7.987 0.177 RESID 25 (C): HA 4.332 4.332 4.607 -0.275 RESID 25 (C): H 8.622 8.622 8.381 0.241 RESID 26 (L): HA 4.017 4.017 3.948 0.069 RESID 26 (L): H 7.614 7.614 8.050 -0.436 RESID 27 (K): HA 4.204 4.204 4.454 -0.250 RESID 27 (K): H 7.724 7.724 7.600 0.124 RESID 28 (G): H 7.738 7.738 8.317 -0.579 RESID 29 (I): HA 4.284 4.284 4.579 -0.295 RESID 29 (I): H 7.665 7.665 7.743 -0.078 RESID 30 (G): H 8.354 8.354 8.415 -0.061 RESID 31 (H): HA 4.397 4.397 4.570 -0.173 RESID 31 (H): H 8.236 8.236 8.430 -0.194 RESID 32 (K): HA 3.947 3.947 4.144 -0.197 RESID 32 (K): H 7.900 7.900 8.329 -0.429 RESID 33 (Y): HA 4.602 4.602 4.641 -0.039 RESID 33 (Y): H 7.750 7.750 7.862 -0.112 RESID 34 (P): HA 4.142 4.142 4.268 -0.126 RESID 35 (F): HA 4.404 4.404 4.913 -0.509 RESID 35 (F): H 6.871 6.871 6.590 0.281 RESID 36 (C): HA 4.768 4.768 4.964 -0.196 RESID 36 (C): H 7.429 7.429 7.543 -0.114 RESID 37 (H): HA 4.620 4.620 4.630 -0.010 RESID 37 (H): H 8.640 8.640 9.713 -1.073 RESID 38 (C): HA 4.651 4.651 4.346 0.305 RESID 38 (C): H 8.544 8.544 8.314 0.230 N HA C CA CB H RESID 3 (E): ----- -0.059 ----- ----- ----- 0.013 RESID 4 (G): ----- ----- ----- ----- ----- 0.025 RESID 5 (T): ----- -0.525 ----- ----- ----- -0.199 RESID 6 (F): ----- 0.069 ----- ----- ----- -0.615 RESID 7 (T): ----- -0.258 ----- ----- ----- -0.098 RESID 8 (S): ----- -0.316 ----- ----- ----- 0.038 RESID 9 (D): ----- 0.384 ----- ----- ----- -0.158 RESID 10 (L): ----- 0.044 ----- ----- ----- 0.431 RESID 11 (S): ----- -0.283 ----- ----- ----- 0.510 RESID 12 (K): ----- 0.203 ----- ----- ----- -0.100 RESID 13 (Q): ----- -0.130 ----- ----- ----- 0.458 RESID 14 (M): ----- -0.115 ----- ----- ----- 0.268 RESID 15 (E): ----- 0.436 ----- ----- ----- -0.385 RESID 16 (E): ----- 0.279 ----- ----- ----- -0.160 RESID 17 (E): ----- -0.386 ----- ----- ----- 0.413 RESID 18 (A): ----- -0.104 ----- ----- ----- -0.875 RESID 19 (V): ----- -0.103 ----- ----- ----- 0.099 RESID 20 (R): ----- 0.011 ----- ----- ----- 0.131 RESID 21 (C): ----- 0.252 ----- ----- ----- 0.364 RESID 22 (F): ----- 0.023 ----- ----- ----- 0.545 RESID 23 (I): ----- -0.093 ----- ----- ----- -0.864 RESID 24 (E): ----- -0.034 ----- ----- ----- 0.177 RESID 25 (C): ----- -0.275 ----- ----- ----- 0.241 RESID 26 (L): ----- 0.069 ----- ----- ----- -0.436 RESID 27 (K): ----- -0.250 ----- ----- ----- 0.124 RESID 28 (G): ----- ----- ----- ----- ----- -0.579 RESID 29 (I): ----- -0.295 ----- ----- ----- -0.078 RESID 30 (G): ----- ----- ----- ----- ----- -0.061 RESID 31 (H): ----- -0.173 ----- ----- ----- -0.194 RESID 32 (K): ----- -0.197 ----- ----- ----- -0.429 RESID 33 (Y): ----- -0.039 ----- ----- ----- -0.112 RESID 34 (P): ----- -0.126 ----- ----- ----- ----- RESID 35 (F): ----- -0.509 ----- ----- ----- 0.281 RESID 36 (C): ----- -0.196 ----- ----- ----- -0.114 RESID 37 (H): ----- -0.010 ----- ----- ----- -1.073 RESID 38 (C): ----- 0.305 ----- ----- ----- 0.230 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: 41 Average Difference: 0.052 +/- 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: 0.408 ppm Count: 36 Average Difference: 0.045 +/- 0.411 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.679 0.087 RESID 3 (E): HA 4.299 4.299 4.391 -0.092 RESID 3 (E): H 8.598 8.598 8.552 0.046 RESID 4 (G): H 8.461 8.461 8.133 0.328 RESID 5 (T): HA 4.201 4.201 4.549 -0.348 RESID 5 (T): H 7.920 7.920 7.648 0.272 RESID 6 (F): HA 4.626 4.626 4.582 0.044 RESID 6 (F): H 8.292 8.292 8.837 -0.545 RESID 7 (T): HA 4.212 4.212 4.409 -0.197 RESID 7 (T): H 8.000 8.000 8.108 -0.108 RESID 8 (S): HA 4.317 4.317 4.240 0.077 RESID 8 (S): H 8.230 8.230 8.736 -0.506 RESID 9 (D): HA 4.541 4.541 4.363 0.178 RESID 9 (D): H 8.409 8.409 8.604 -0.195 RESID 10 (L): HA 4.173 4.173 4.200 -0.027 RESID 10 (L): H 8.135 8.135 7.693 0.442 RESID 11 (S): HA 4.091 4.091 4.305 -0.214 RESID 11 (S): H 8.137 8.137 8.085 0.052 RESID 12 (K): HA 4.038 4.038 3.982 0.056 RESID 12 (K): H 8.047 8.047 8.160 -0.113 RESID 13 (Q): HA 4.009 4.009 4.356 -0.347 RESID 13 (Q): H 8.066 8.066 7.919 0.147 RESID 14 (M): HA 4.127 4.127 4.685 -0.558 RESID 14 (M): H 8.135 8.135 8.204 -0.069 RESID 15 (E): HA 4.102 4.102 4.417 -0.315 RESID 15 (E): H 8.120 8.120 8.875 -0.755 RESID 16 (E): HA 4.012 4.012 4.378 -0.366 RESID 16 (E): H 8.105 8.105 8.069 0.036 RESID 17 (E): HA 3.945 3.945 4.387 -0.442 RESID 17 (E): H 8.028 8.028 8.308 -0.280 RESID 18 (A): HA 4.105 4.105 4.302 -0.197 RESID 18 (A): H 7.897 7.897 8.856 -0.959 RESID 19 (V): HA 3.783 3.783 4.120 -0.337 RESID 19 (V): H 7.793 7.793 7.512 0.281 RESID 20 (R): HA 4.064 4.064 4.177 -0.113 RESID 20 (R): H 7.866 7.866 8.375 -0.509 RESID 21 (C): HA 4.481 4.481 4.777 -0.296 RESID 21 (C): H 8.389 8.389 7.890 0.499 RESID 22 (F): HA 4.131 4.131 4.117 0.014 RESID 22 (F): H 8.161 8.161 7.916 0.245 RESID 23 (I): HA 3.614 3.614 3.742 -0.128 RESID 23 (I): H 7.706 7.706 8.679 -0.973 RESID 24 (E): HA 3.910 3.910 3.979 -0.069 RESID 24 (E): H 8.164 8.164 8.060 0.104 RESID 25 (C): HA 4.332 4.332 4.269 0.063 RESID 25 (C): H 8.622 8.622 8.293 0.329 RESID 26 (L): HA 4.017 4.017 3.922 0.095 RESID 26 (L): H 7.614 7.614 7.800 -0.186 RESID 27 (K): HA 4.204 4.204 4.282 -0.078 RESID 27 (K): H 7.724 7.724 7.687 0.037 RESID 28 (G): H 7.738 7.738 8.204 -0.466 RESID 29 (I): HA 4.284 4.284 4.464 -0.180 RESID 29 (I): H 7.665 7.665 7.718 -0.053 RESID 30 (G): H 8.354 8.354 8.457 -0.103 RESID 31 (H): HA 4.397 4.397 4.302 0.095 RESID 31 (H): H 8.236 8.236 8.043 0.193 RESID 32 (K): HA 3.947 3.947 4.264 -0.317 RESID 32 (K): H 7.900 7.900 8.480 -0.580 RESID 33 (Y): HA 4.602 4.602 4.539 0.063 RESID 33 (Y): H 7.750 7.750 7.079 0.671 RESID 34 (P): HA 4.142 4.142 4.366 -0.224 RESID 35 (F): HA 4.404 4.404 4.839 -0.435 RESID 35 (F): H 6.871 6.871 6.692 0.179 RESID 36 (C): HA 4.768 4.768 4.695 0.073 RESID 36 (C): H 7.429 7.429 7.691 -0.262 RESID 37 (H): HA 4.620 4.620 4.747 -0.127 RESID 37 (H): H 8.640 8.640 8.854 -0.214 RESID 38 (C): HA 4.651 4.651 4.432 0.219 RESID 38 (C): H 8.544 8.544 7.941 0.603 N HA C CA CB H RESID 3 (E): ----- -0.092 ----- ----- ----- 0.046 RESID 4 (G): ----- ----- ----- ----- ----- 0.328 RESID 5 (T): ----- -0.348 ----- ----- ----- 0.272 RESID 6 (F): ----- 0.044 ----- ----- ----- -0.545 RESID 7 (T): ----- -0.197 ----- ----- ----- -0.108 RESID 8 (S): ----- 0.077 ----- ----- ----- -0.506 RESID 9 (D): ----- 0.178 ----- ----- ----- -0.195 RESID 10 (L): ----- -0.027 ----- ----- ----- 0.442 RESID 11 (S): ----- -0.214 ----- ----- ----- 0.052 RESID 12 (K): ----- 0.056 ----- ----- ----- -0.113 RESID 13 (Q): ----- -0.347 ----- ----- ----- 0.147 RESID 14 (M): ----- -0.558 ----- ----- ----- -0.069 RESID 15 (E): ----- -0.315 ----- ----- ----- -0.755 RESID 16 (E): ----- -0.366 ----- ----- ----- 0.036 RESID 17 (E): ----- -0.442 ----- ----- ----- -0.280 RESID 18 (A): ----- -0.197 ----- ----- ----- -0.959 RESID 19 (V): ----- -0.337 ----- ----- ----- 0.281 RESID 20 (R): ----- -0.113 ----- ----- ----- -0.509 RESID 21 (C): ----- -0.296 ----- ----- ----- 0.499 RESID 22 (F): ----- 0.014 ----- ----- ----- 0.245 RESID 23 (I): ----- -0.128 ----- ----- ----- -0.973 RESID 24 (E): ----- -0.069 ----- ----- ----- 0.104 RESID 25 (C): ----- 0.063 ----- ----- ----- 0.329 RESID 26 (L): ----- 0.095 ----- ----- ----- -0.186 RESID 27 (K): ----- -0.078 ----- ----- ----- 0.037 RESID 28 (G): ----- ----- ----- ----- ----- -0.466 RESID 29 (I): ----- -0.180 ----- ----- ----- -0.053 RESID 30 (G): ----- ----- ----- ----- ----- -0.103 RESID 31 (H): ----- 0.095 ----- ----- ----- 0.193 RESID 32 (K): ----- -0.317 ----- ----- ----- -0.580 RESID 33 (Y): ----- 0.063 ----- ----- ----- 0.671 RESID 34 (P): ----- -0.224 ----- ----- ----- ----- RESID 35 (F): ----- -0.435 ----- ----- ----- 0.179 RESID 36 (C): ----- 0.073 ----- ----- ----- -0.262 RESID 37 (H): ----- -0.127 ----- ----- ----- -0.214 RESID 38 (C): ----- 0.219 ----- ----- ----- 0.603 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 41 Average Difference: 0.117 +/- 0.199 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: 36 Average Difference: 0.065 +/- 0.406 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 7.700 1.066 RESID 3 (E): HA 4.299 4.299 3.955 0.344 RESID 3 (E): H 8.598 8.598 8.826 -0.228 RESID 4 (G): H 8.461 8.461 8.192 0.269 RESID 5 (T): HA 4.201 4.201 4.403 -0.202 RESID 5 (T): H 7.920 7.920 7.485 0.435 RESID 6 (F): HA 4.626 4.626 4.781 -0.155 RESID 6 (F): H 8.292 8.292 8.583 -0.291 RESID 7 (T): HA 4.212 4.212 4.532 -0.320 RESID 7 (T): H 8.000 8.000 8.501 -0.501 RESID 8 (S): HA 4.317 4.317 4.602 -0.285 RESID 8 (S): H 8.230 8.230 8.625 -0.395 RESID 9 (D): HA 4.541 4.541 4.430 0.111 RESID 9 (D): H 8.409 8.409 8.764 -0.355 RESID 10 (L): HA 4.173 4.173 4.124 0.049 RESID 10 (L): H 8.135 8.135 8.171 -0.036 RESID 11 (S): HA 4.091 4.091 4.388 -0.297 RESID 11 (S): H 8.137 8.137 7.694 0.443 RESID 12 (K): HA 4.038 4.038 4.105 -0.067 RESID 12 (K): H 8.047 8.047 8.219 -0.172 RESID 13 (Q): HA 4.009 4.009 4.520 -0.511 RESID 13 (Q): H 8.066 8.066 7.726 0.340 RESID 14 (M): HA 4.127 4.127 4.660 -0.533 RESID 14 (M): H 8.135 8.135 8.746 -0.611 RESID 15 (E): HA 4.102 4.102 3.951 0.151 RESID 15 (E): H 8.120 8.120 8.718 -0.598 RESID 16 (E): HA 4.012 4.012 4.410 -0.398 RESID 16 (E): H 8.105 8.105 7.985 0.120 RESID 17 (E): HA 3.945 3.945 3.268 0.677 RESID 17 (E): H 8.028 8.028 8.560 -0.532 RESID 18 (A): HA 4.105 4.105 4.202 -0.096 RESID 18 (A): H 7.897 7.897 8.137 -0.240 RESID 19 (V): HA 3.783 3.783 4.073 -0.290 RESID 19 (V): H 7.793 7.793 7.183 0.610 RESID 20 (R): HA 4.064 4.064 3.978 0.086 RESID 20 (R): H 7.866 7.866 7.521 0.345 RESID 21 (C): HA 4.481 4.481 4.287 0.194 RESID 21 (C): H 8.389 8.389 7.984 0.405 RESID 22 (F): HA 4.131 4.131 4.046 0.084 RESID 22 (F): H 8.161 8.161 7.757 0.404 RESID 23 (I): HA 3.614 3.614 3.907 -0.293 RESID 23 (I): H 7.706 7.706 7.925 -0.219 RESID 24 (E): HA 3.910 3.910 4.005 -0.095 RESID 24 (E): H 8.164 8.164 8.131 0.033 RESID 25 (C): HA 4.332 4.332 4.289 0.043 RESID 25 (C): H 8.622 8.622 8.562 0.060 RESID 26 (L): HA 4.017 4.017 3.979 0.038 RESID 26 (L): H 7.614 7.614 7.736 -0.122 RESID 27 (K): HA 4.204 4.204 4.230 -0.026 RESID 27 (K): H 7.724 7.724 8.064 -0.340 RESID 28 (G): H 7.738 7.738 8.267 -0.529 RESID 29 (I): HA 4.284 4.284 4.520 -0.236 RESID 29 (I): H 7.665 7.665 8.048 -0.383 RESID 30 (G): H 8.354 8.354 8.459 -0.105 RESID 31 (H): HA 4.397 4.397 4.281 0.116 RESID 31 (H): H 8.236 8.236 8.070 0.166 RESID 32 (K): HA 3.947 3.947 4.313 -0.366 RESID 32 (K): H 7.900 7.900 8.423 -0.523 RESID 33 (Y): HA 4.602 4.602 4.538 0.064 RESID 33 (Y): H 7.750 7.750 7.067 0.683 RESID 34 (P): HA 4.142 4.142 4.209 -0.067 RESID 35 (F): HA 4.404 4.404 4.723 -0.319 RESID 35 (F): H 6.871 6.871 6.637 0.234 RESID 36 (C): HA 4.768 4.768 4.761 0.007 RESID 36 (C): H 7.429 7.429 7.706 -0.277 RESID 37 (H): HA 4.620 4.620 4.752 -0.132 RESID 37 (H): H 8.640 8.640 8.799 -0.159 RESID 38 (C): HA 4.651 4.651 4.530 0.121 RESID 38 (C): H 8.544 8.544 8.397 0.147 N HA C CA CB H RESID 3 (E): ----- 0.344 ----- ----- ----- -0.228 RESID 4 (G): ----- ----- ----- ----- ----- 0.269 RESID 5 (T): ----- -0.202 ----- ----- ----- 0.435 RESID 6 (F): ----- -0.155 ----- ----- ----- -0.291 RESID 7 (T): ----- -0.320 ----- ----- ----- -0.501 RESID 8 (S): ----- -0.285 ----- ----- ----- -0.395 RESID 9 (D): ----- 0.111 ----- ----- ----- -0.355 RESID 10 (L): ----- 0.049 ----- ----- ----- -0.036 RESID 11 (S): ----- -0.297 ----- ----- ----- 0.443 RESID 12 (K): ----- -0.067 ----- ----- ----- -0.172 RESID 13 (Q): ----- -0.511 ----- ----- ----- 0.340 RESID 14 (M): ----- -0.533 ----- ----- ----- -0.611 RESID 15 (E): ----- 0.151 ----- ----- ----- -0.598 RESID 16 (E): ----- -0.398 ----- ----- ----- 0.120 RESID 17 (E): ----- 0.677 ----- ----- ----- -0.532 RESID 18 (A): ----- -0.096 ----- ----- ----- -0.240 RESID 19 (V): ----- -0.290 ----- ----- ----- 0.610 RESID 20 (R): ----- 0.086 ----- ----- ----- 0.345 RESID 21 (C): ----- 0.194 ----- ----- ----- 0.405 RESID 22 (F): ----- 0.084 ----- ----- ----- 0.404 RESID 23 (I): ----- -0.293 ----- ----- ----- -0.219 RESID 24 (E): ----- -0.095 ----- ----- ----- 0.033 RESID 25 (C): ----- 0.043 ----- ----- ----- 0.060 RESID 26 (L): ----- 0.038 ----- ----- ----- -0.122 RESID 27 (K): ----- -0.026 ----- ----- ----- -0.340 RESID 28 (G): ----- ----- ----- ----- ----- -0.529 RESID 29 (I): ----- -0.236 ----- ----- ----- -0.383 RESID 30 (G): ----- ----- ----- ----- ----- -0.105 RESID 31 (H): ----- 0.116 ----- ----- ----- 0.166 RESID 32 (K): ----- -0.366 ----- ----- ----- -0.523 RESID 33 (Y): ----- 0.064 ----- ----- ----- 0.683 RESID 34 (P): ----- -0.067 ----- ----- ----- ----- RESID 35 (F): ----- -0.319 ----- ----- ----- 0.234 RESID 36 (C): ----- 0.007 ----- ----- ----- -0.277 RESID 37 (H): ----- -0.132 ----- ----- ----- -0.159 RESID 38 (C): ----- 0.121 ----- ----- ----- 0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 41 Average Difference: 0.034 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 36 Average Difference: 0.024 +/- 0.409 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 7.453 1.313 RESID 3 (E): HA 4.299 4.299 3.944 0.355 RESID 3 (E): H 8.598 8.598 8.254 0.344 RESID 4 (G): H 8.461 8.461 8.323 0.138 RESID 5 (T): HA 4.201 4.201 4.333 -0.132 RESID 5 (T): H 7.920 7.920 7.183 0.737 RESID 6 (F): HA 4.626 4.626 4.719 -0.093 RESID 6 (F): H 8.292 8.292 8.395 -0.103 RESID 7 (T): HA 4.212 4.212 4.470 -0.258 RESID 7 (T): H 8.000 8.000 8.516 -0.516 RESID 8 (S): HA 4.317 4.317 4.648 -0.331 RESID 8 (S): H 8.230 8.230 8.271 -0.041 RESID 9 (D): HA 4.541 4.541 4.550 -0.009 RESID 9 (D): H 8.409 8.409 8.741 -0.332 RESID 10 (L): HA 4.173 4.173 4.189 -0.016 RESID 10 (L): H 8.135 8.135 7.717 0.418 RESID 11 (S): HA 4.091 4.091 4.450 -0.359 RESID 11 (S): H 8.137 8.137 7.706 0.431 RESID 12 (K): HA 4.038 4.038 4.169 -0.131 RESID 12 (K): H 8.047 8.047 8.314 -0.267 RESID 13 (Q): HA 4.009 4.009 4.036 -0.027 RESID 13 (Q): H 8.066 8.066 8.290 -0.224 RESID 14 (M): HA 4.127 4.127 4.380 -0.253 RESID 14 (M): H 8.135 8.135 7.820 0.315 RESID 15 (E): HA 4.102 4.102 4.044 0.058 RESID 15 (E): H 8.120 8.120 8.381 -0.261 RESID 16 (E): HA 4.012 4.012 4.466 -0.454 RESID 16 (E): H 8.105 8.105 8.435 -0.330 RESID 17 (E): HA 3.945 3.945 3.910 0.035 RESID 17 (E): H 8.028 8.028 8.253 -0.225 RESID 18 (A): HA 4.105 4.105 4.227 -0.122 RESID 18 (A): H 7.897 7.897 8.221 -0.324 RESID 19 (V): HA 3.783 3.783 4.129 -0.346 RESID 19 (V): H 7.793 7.793 7.679 0.114 RESID 20 (R): HA 4.064 4.064 4.020 0.044 RESID 20 (R): H 7.866 7.866 8.542 -0.676 RESID 21 (C): HA 4.481 4.481 4.409 0.072 RESID 21 (C): H 8.389 8.389 8.007 0.382 RESID 22 (F): HA 4.131 4.131 4.183 -0.052 RESID 22 (F): H 8.161 8.161 7.317 0.844 RESID 23 (I): HA 3.614 3.614 3.878 -0.264 RESID 23 (I): H 7.706 7.706 7.667 0.039 RESID 24 (E): HA 3.910 3.910 4.053 -0.143 RESID 24 (E): H 8.164 8.164 8.355 -0.191 RESID 25 (C): HA 4.332 4.332 4.299 0.033 RESID 25 (C): H 8.622 8.622 8.609 0.013 RESID 26 (L): HA 4.017 4.017 3.984 0.033 RESID 26 (L): H 7.614 7.614 7.832 -0.218 RESID 27 (K): HA 4.204 4.204 4.304 -0.100 RESID 27 (K): H 7.724 7.724 7.692 0.032 RESID 28 (G): H 7.738 7.738 8.386 -0.648 RESID 29 (I): HA 4.284 4.284 4.513 -0.229 RESID 29 (I): H 7.665 7.665 7.891 -0.226 RESID 30 (G): H 8.354 8.354 8.514 -0.160 RESID 31 (H): HA 4.397 4.397 4.289 0.108 RESID 31 (H): H 8.236 8.236 8.525 -0.289 RESID 32 (K): HA 3.947 3.947 4.345 -0.398 RESID 32 (K): H 7.900 7.900 8.494 -0.594 RESID 33 (Y): HA 4.602 4.602 4.692 -0.090 RESID 33 (Y): H 7.750 7.750 7.509 0.241 RESID 34 (P): HA 4.142 4.142 4.169 -0.027 RESID 35 (F): HA 4.404 4.404 4.565 -0.161 RESID 35 (F): H 6.871 6.871 7.265 -0.394 RESID 36 (C): HA 4.768 4.768 4.627 0.141 RESID 36 (C): H 7.429 7.429 7.579 -0.150 RESID 37 (H): HA 4.620 4.620 4.841 -0.221 RESID 37 (H): H 8.640 8.640 8.606 0.034 RESID 38 (C): HA 4.651 4.651 4.377 0.274 RESID 38 (C): H 8.544 8.544 7.874 0.670 N HA C CA CB H RESID 3 (E): ----- 0.355 ----- ----- ----- 0.344 RESID 4 (G): ----- ----- ----- ----- ----- 0.138 RESID 5 (T): ----- -0.132 ----- ----- ----- 0.737 RESID 6 (F): ----- -0.093 ----- ----- ----- -0.103 RESID 7 (T): ----- -0.258 ----- ----- ----- -0.516 RESID 8 (S): ----- -0.331 ----- ----- ----- -0.041 RESID 9 (D): ----- -0.009 ----- ----- ----- -0.332 RESID 10 (L): ----- -0.016 ----- ----- ----- 0.418 RESID 11 (S): ----- -0.359 ----- ----- ----- 0.431 RESID 12 (K): ----- -0.131 ----- ----- ----- -0.267 RESID 13 (Q): ----- -0.027 ----- ----- ----- -0.224 RESID 14 (M): ----- -0.253 ----- ----- ----- 0.315 RESID 15 (E): ----- 0.058 ----- ----- ----- -0.261 RESID 16 (E): ----- -0.454 ----- ----- ----- -0.330 RESID 17 (E): ----- 0.035 ----- ----- ----- -0.225 RESID 18 (A): ----- -0.122 ----- ----- ----- -0.324 RESID 19 (V): ----- -0.346 ----- ----- ----- 0.114 RESID 20 (R): ----- 0.044 ----- ----- ----- -0.676 RESID 21 (C): ----- 0.072 ----- ----- ----- 0.382 RESID 22 (F): ----- -0.052 ----- ----- ----- 0.844 RESID 23 (I): ----- -0.264 ----- ----- ----- 0.039 RESID 24 (E): ----- -0.143 ----- ----- ----- -0.191 RESID 25 (C): ----- 0.033 ----- ----- ----- 0.013 RESID 26 (L): ----- 0.033 ----- ----- ----- -0.218 RESID 27 (K): ----- -0.100 ----- ----- ----- 0.032 RESID 28 (G): ----- ----- ----- ----- ----- -0.648 RESID 29 (I): ----- -0.229 ----- ----- ----- -0.226 RESID 30 (G): ----- ----- ----- ----- ----- -0.160 RESID 31 (H): ----- 0.108 ----- ----- ----- -0.289 RESID 32 (K): ----- -0.398 ----- ----- ----- -0.594 RESID 33 (Y): ----- -0.090 ----- ----- ----- 0.241 RESID 34 (P): ----- -0.027 ----- ----- ----- ----- RESID 35 (F): ----- -0.161 ----- ----- ----- -0.394 RESID 36 (C): ----- 0.141 ----- ----- ----- -0.150 RESID 37 (H): ----- -0.221 ----- ----- ----- 0.034 RESID 38 (C): ----- 0.274 ----- ----- ----- 0.670 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 41 Average Difference: 0.056 +/- 0.231 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: 0.433 ppm Count: 36 Average Difference: 0.003 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.422 0.344 RESID 3 (E): HA 4.299 4.299 4.366 -0.067 RESID 3 (E): H 8.598 8.598 8.456 0.142 RESID 4 (G): H 8.461 8.461 8.473 -0.012 RESID 5 (T): HA 4.201 4.201 4.234 -0.033 RESID 5 (T): H 7.920 7.920 7.398 0.522 RESID 6 (F): HA 4.626 4.626 4.799 -0.173 RESID 6 (F): H 8.292 8.292 8.308 -0.016 RESID 7 (T): HA 4.212 4.212 4.598 -0.386 RESID 7 (T): H 8.000 8.000 8.591 -0.591 RESID 8 (S): HA 4.317 4.317 4.558 -0.241 RESID 8 (S): H 8.230 8.230 8.452 -0.222 RESID 9 (D): HA 4.541 4.541 4.244 0.297 RESID 9 (D): H 8.409 8.409 8.565 -0.156 RESID 10 (L): HA 4.173 4.173 4.389 -0.216 RESID 10 (L): H 8.135 8.135 7.734 0.402 RESID 11 (S): HA 4.091 4.091 4.435 -0.344 RESID 11 (S): H 8.137 8.137 7.765 0.372 RESID 12 (K): HA 4.038 4.038 4.008 0.030 RESID 12 (K): H 8.047 8.047 7.929 0.118 RESID 13 (Q): HA 4.009 4.009 4.219 -0.210 RESID 13 (Q): H 8.066 8.066 7.829 0.237 RESID 14 (M): HA 4.127 4.127 4.663 -0.536 RESID 14 (M): H 8.135 8.135 8.334 -0.199 RESID 15 (E): HA 4.102 4.102 4.164 -0.062 RESID 15 (E): H 8.120 8.120 8.548 -0.428 RESID 16 (E): HA 4.012 4.012 4.339 -0.327 RESID 16 (E): H 8.105 8.105 8.124 -0.019 RESID 17 (E): HA 3.945 3.945 4.201 -0.256 RESID 17 (E): H 8.028 8.028 7.653 0.375 RESID 18 (A): HA 4.105 4.105 4.259 -0.154 RESID 18 (A): H 7.897 7.897 8.351 -0.454 RESID 19 (V): HA 3.783 3.783 4.187 -0.404 RESID 19 (V): H 7.793 7.793 7.749 0.044 RESID 20 (R): HA 4.064 4.064 3.994 0.070 RESID 20 (R): H 7.866 7.866 8.543 -0.677 RESID 21 (C): HA 4.481 4.481 4.522 -0.041 RESID 21 (C): H 8.389 8.389 8.025 0.364 RESID 22 (F): HA 4.131 4.131 4.164 -0.033 RESID 22 (F): H 8.161 8.161 8.010 0.151 RESID 23 (I): HA 3.614 3.614 3.857 -0.243 RESID 23 (I): H 7.706 7.706 7.629 0.077 RESID 24 (E): HA 3.910 3.910 4.160 -0.250 RESID 24 (E): H 8.164 8.164 7.857 0.307 RESID 25 (C): HA 4.332 4.332 4.919 -0.587 RESID 25 (C): H 8.622 8.622 8.424 0.198 RESID 26 (L): HA 4.017 4.017 4.257 -0.240 RESID 26 (L): H 7.614 7.614 7.560 0.054 RESID 27 (K): HA 4.204 4.204 4.519 -0.315 RESID 27 (K): H 7.724 7.724 7.507 0.217 RESID 28 (G): H 7.738 7.738 8.530 -0.792 RESID 29 (I): HA 4.284 4.284 4.621 -0.337 RESID 29 (I): H 7.665 7.665 7.572 0.093 RESID 30 (G): H 8.354 8.354 8.414 -0.060 RESID 31 (H): HA 4.397 4.397 4.133 0.264 RESID 31 (H): H 8.236 8.236 8.601 -0.365 RESID 32 (K): HA 3.947 3.947 4.239 -0.292 RESID 32 (K): H 7.900 7.900 8.220 -0.320 RESID 33 (Y): HA 4.602 4.602 4.570 0.032 RESID 33 (Y): H 7.750 7.750 7.336 0.414 RESID 34 (P): HA 4.142 4.142 4.289 -0.147 RESID 35 (F): HA 4.404 4.404 4.500 -0.096 RESID 35 (F): H 6.871 6.871 6.789 0.082 RESID 36 (C): HA 4.768 4.768 4.527 0.241 RESID 36 (C): H 7.429 7.429 7.721 -0.292 RESID 37 (H): HA 4.620 4.620 4.614 0.006 RESID 37 (H): H 8.640 8.640 8.202 0.438 RESID 38 (C): HA 4.651 4.651 4.421 0.230 RESID 38 (C): H 8.544 8.544 8.318 0.226 N HA C CA CB H RESID 3 (E): ----- -0.067 ----- ----- ----- 0.142 RESID 4 (G): ----- ----- ----- ----- ----- -0.012 RESID 5 (T): ----- -0.033 ----- ----- ----- 0.522 RESID 6 (F): ----- -0.173 ----- ----- ----- -0.016 RESID 7 (T): ----- -0.386 ----- ----- ----- -0.591 RESID 8 (S): ----- -0.241 ----- ----- ----- -0.222 RESID 9 (D): ----- 0.297 ----- ----- ----- -0.156 RESID 10 (L): ----- -0.216 ----- ----- ----- 0.402 RESID 11 (S): ----- -0.344 ----- ----- ----- 0.372 RESID 12 (K): ----- 0.030 ----- ----- ----- 0.118 RESID 13 (Q): ----- -0.210 ----- ----- ----- 0.237 RESID 14 (M): ----- -0.536 ----- ----- ----- -0.199 RESID 15 (E): ----- -0.062 ----- ----- ----- -0.428 RESID 16 (E): ----- -0.327 ----- ----- ----- -0.019 RESID 17 (E): ----- -0.256 ----- ----- ----- 0.375 RESID 18 (A): ----- -0.154 ----- ----- ----- -0.454 RESID 19 (V): ----- -0.404 ----- ----- ----- 0.044 RESID 20 (R): ----- 0.070 ----- ----- ----- -0.677 RESID 21 (C): ----- -0.041 ----- ----- ----- 0.364 RESID 22 (F): ----- -0.033 ----- ----- ----- 0.151 RESID 23 (I): ----- -0.243 ----- ----- ----- 0.077 RESID 24 (E): ----- -0.250 ----- ----- ----- 0.307 RESID 25 (C): ----- -0.587 ----- ----- ----- 0.198 RESID 26 (L): ----- -0.240 ----- ----- ----- 0.054 RESID 27 (K): ----- -0.315 ----- ----- ----- 0.217 RESID 28 (G): ----- ----- ----- ----- ----- -0.792 RESID 29 (I): ----- -0.337 ----- ----- ----- 0.093 RESID 30 (G): ----- ----- ----- ----- ----- -0.060 RESID 31 (H): ----- 0.264 ----- ----- ----- -0.365 RESID 32 (K): ----- -0.292 ----- ----- ----- -0.320 RESID 33 (Y): ----- 0.032 ----- ----- ----- 0.414 RESID 34 (P): ----- -0.147 ----- ----- ----- ----- RESID 35 (F): ----- -0.096 ----- ----- ----- 0.082 RESID 36 (C): ----- 0.241 ----- ----- ----- -0.292 RESID 37 (H): ----- 0.006 ----- ----- ----- 0.438 RESID 38 (C): ----- 0.230 ----- ----- ----- 0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 41 Average Difference: 0.094 +/- 0.263 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: 0.332 ppm Count: 36 Average Difference: -0.016 +/- 0.336 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.310 0.456 RESID 3 (E): HA 4.299 4.299 4.222 0.077 RESID 3 (E): H 8.598 8.598 8.458 0.140 RESID 4 (G): H 8.461 8.461 8.577 -0.116 RESID 5 (T): HA 4.201 4.201 4.413 -0.212 RESID 5 (T): H 7.920 7.920 7.707 0.213 RESID 6 (F): HA 4.626 4.626 4.792 -0.166 RESID 6 (F): H 8.292 8.292 8.710 -0.418 RESID 7 (T): HA 4.212 4.212 4.373 -0.161 RESID 7 (T): H 8.000 8.000 7.990 0.010 RESID 8 (S): HA 4.317 4.317 4.526 -0.209 RESID 8 (S): H 8.230 8.230 8.619 -0.389 RESID 9 (D): HA 4.541 4.541 4.397 0.144 RESID 9 (D): H 8.409 8.409 8.672 -0.263 RESID 10 (L): HA 4.173 4.173 4.140 0.033 RESID 10 (L): H 8.135 8.135 7.638 0.497 RESID 11 (S): HA 4.091 4.091 4.303 -0.212 RESID 11 (S): H 8.137 8.137 8.101 0.036 RESID 12 (K): HA 4.038 4.038 3.934 0.104 RESID 12 (K): H 8.047 8.047 8.386 -0.339 RESID 13 (Q): HA 4.009 4.009 4.496 -0.487 RESID 13 (Q): H 8.066 8.066 7.508 0.558 RESID 14 (M): HA 4.127 4.127 4.267 -0.140 RESID 14 (M): H 8.135 8.135 8.615 -0.480 RESID 15 (E): HA 4.102 4.102 4.147 -0.045 RESID 15 (E): H 8.120 8.120 8.313 -0.193 RESID 16 (E): HA 4.012 4.012 4.333 -0.321 RESID 16 (E): H 8.105 8.105 8.578 -0.473 RESID 17 (E): HA 3.945 3.945 3.611 0.334 RESID 17 (E): H 8.028 8.028 7.876 0.152 RESID 18 (A): HA 4.105 4.105 4.227 -0.122 RESID 18 (A): H 7.897 7.897 8.839 -0.942 RESID 19 (V): HA 3.783 3.783 4.218 -0.435 RESID 19 (V): H 7.793 7.793 7.312 0.481 RESID 20 (R): HA 4.064 4.064 3.999 0.065 RESID 20 (R): H 7.866 7.866 8.226 -0.360 RESID 21 (C): HA 4.481 4.481 4.408 0.073 RESID 21 (C): H 8.389 8.389 8.377 0.012 RESID 22 (F): HA 4.131 4.131 4.178 -0.047 RESID 22 (F): H 8.161 8.161 8.015 0.146 RESID 23 (I): HA 3.614 3.614 3.902 -0.288 RESID 23 (I): H 7.706 7.706 8.403 -0.697 RESID 24 (E): HA 3.910 3.910 4.209 -0.299 RESID 24 (E): H 8.164 8.164 8.157 0.007 RESID 25 (C): HA 4.332 4.332 4.359 -0.027 RESID 25 (C): H 8.622 8.622 8.663 -0.041 RESID 26 (L): HA 4.017 4.017 3.984 0.033 RESID 26 (L): H 7.614 7.614 8.513 -0.899 RESID 27 (K): HA 4.204 4.204 4.348 -0.144 RESID 27 (K): H 7.724 7.724 7.527 0.197 RESID 28 (G): H 7.738 7.738 8.333 -0.595 RESID 29 (I): HA 4.284 4.284 4.423 -0.139 RESID 29 (I): H 7.665 7.665 7.642 0.023 RESID 30 (G): H 8.354 8.354 8.467 -0.113 RESID 31 (H): HA 4.397 4.397 4.094 0.303 RESID 31 (H): H 8.236 8.236 8.057 0.179 RESID 32 (K): HA 3.947 3.947 4.239 -0.292 RESID 32 (K): H 7.900 7.900 8.347 -0.447 RESID 33 (Y): HA 4.602 4.602 4.655 -0.053 RESID 33 (Y): H 7.750 7.750 7.355 0.395 RESID 34 (P): HA 4.142 4.142 4.202 -0.060 RESID 35 (F): HA 4.404 4.404 4.818 -0.414 RESID 35 (F): H 6.871 6.871 7.027 -0.156 RESID 36 (C): HA 4.768 4.768 4.656 0.112 RESID 36 (C): H 7.429 7.429 7.526 -0.097 RESID 37 (H): HA 4.620 4.620 4.813 -0.193 RESID 37 (H): H 8.640 8.640 8.870 -0.230 RESID 38 (C): HA 4.651 4.651 4.347 0.304 RESID 38 (C): H 8.544 8.544 7.583 0.961 N HA C CA CB H RESID 3 (E): ----- 0.077 ----- ----- ----- 0.140 RESID 4 (G): ----- ----- ----- ----- ----- -0.116 RESID 5 (T): ----- -0.212 ----- ----- ----- 0.213 RESID 6 (F): ----- -0.166 ----- ----- ----- -0.418 RESID 7 (T): ----- -0.161 ----- ----- ----- 0.010 RESID 8 (S): ----- -0.209 ----- ----- ----- -0.389 RESID 9 (D): ----- 0.144 ----- ----- ----- -0.263 RESID 10 (L): ----- 0.033 ----- ----- ----- 0.497 RESID 11 (S): ----- -0.212 ----- ----- ----- 0.036 RESID 12 (K): ----- 0.104 ----- ----- ----- -0.339 RESID 13 (Q): ----- -0.487 ----- ----- ----- 0.558 RESID 14 (M): ----- -0.140 ----- ----- ----- -0.480 RESID 15 (E): ----- -0.045 ----- ----- ----- -0.193 RESID 16 (E): ----- -0.321 ----- ----- ----- -0.473 RESID 17 (E): ----- 0.334 ----- ----- ----- 0.152 RESID 18 (A): ----- -0.122 ----- ----- ----- -0.942 RESID 19 (V): ----- -0.435 ----- ----- ----- 0.481 RESID 20 (R): ----- 0.065 ----- ----- ----- -0.360 RESID 21 (C): ----- 0.073 ----- ----- ----- 0.012 RESID 22 (F): ----- -0.047 ----- ----- ----- 0.146 RESID 23 (I): ----- -0.288 ----- ----- ----- -0.697 RESID 24 (E): ----- -0.299 ----- ----- ----- 0.007 RESID 25 (C): ----- -0.027 ----- ----- ----- -0.041 RESID 26 (L): ----- 0.033 ----- ----- ----- -0.899 RESID 27 (K): ----- -0.144 ----- ----- ----- 0.197 RESID 28 (G): ----- ----- ----- ----- ----- -0.595 RESID 29 (I): ----- -0.139 ----- ----- ----- 0.023 RESID 30 (G): ----- ----- ----- ----- ----- -0.113 RESID 31 (H): ----- 0.303 ----- ----- ----- 0.179 RESID 32 (K): ----- -0.292 ----- ----- ----- -0.447 RESID 33 (Y): ----- -0.053 ----- ----- ----- 0.395 RESID 34 (P): ----- -0.060 ----- ----- ----- ----- RESID 35 (F): ----- -0.414 ----- ----- ----- -0.156 RESID 36 (C): ----- 0.112 ----- ----- ----- -0.097 RESID 37 (H): ----- -0.193 ----- ----- ----- -0.230 RESID 38 (C): ----- 0.304 ----- ----- ----- 0.961 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 41 Average Difference: 0.081 +/- 0.205 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: 36 Average Difference: 0.077 +/- 0.415 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.395 0.371 RESID 3 (E): HA 4.299 4.299 4.274 0.025 RESID 3 (E): H 8.598 8.598 8.417 0.181 RESID 4 (G): H 8.461 8.461 8.180 0.281 RESID 5 (T): HA 4.201 4.201 4.533 -0.332 RESID 5 (T): H 7.920 7.920 7.813 0.107 RESID 6 (F): HA 4.626 4.626 4.596 0.030 RESID 6 (F): H 8.292 8.292 8.587 -0.295 RESID 7 (T): HA 4.212 4.212 4.364 -0.152 RESID 7 (T): H 8.000 8.000 7.839 0.161 RESID 8 (S): HA 4.317 4.317 4.423 -0.106 RESID 8 (S): H 8.230 8.230 8.746 -0.516 RESID 9 (D): HA 4.541 4.541 4.327 0.214 RESID 9 (D): H 8.409 8.409 8.434 -0.025 RESID 10 (L): HA 4.173 4.173 4.162 0.011 RESID 10 (L): H 8.135 8.135 7.827 0.308 RESID 11 (S): HA 4.091 4.091 4.295 -0.204 RESID 11 (S): H 8.137 8.137 8.038 0.099 RESID 12 (K): HA 4.038 4.038 3.878 0.160 RESID 12 (K): H 8.047 8.047 8.071 -0.024 RESID 13 (Q): HA 4.009 4.009 4.332 -0.323 RESID 13 (Q): H 8.066 8.066 8.270 -0.204 RESID 14 (M): HA 4.127 4.127 4.683 -0.556 RESID 14 (M): H 8.135 8.135 8.684 -0.549 RESID 15 (E): HA 4.102 4.102 4.356 -0.254 RESID 15 (E): H 8.120 8.120 8.709 -0.589 RESID 16 (E): HA 4.012 4.012 4.067 -0.055 RESID 16 (E): H 8.105 8.105 8.419 -0.314 RESID 17 (E): HA 3.945 3.945 4.080 -0.135 RESID 17 (E): H 8.028 8.028 7.521 0.507 RESID 18 (A): HA 4.105 4.105 4.094 0.011 RESID 18 (A): H 7.897 7.897 8.120 -0.223 RESID 19 (V): HA 3.783 3.783 4.018 -0.235 RESID 19 (V): H 7.793 7.793 7.696 0.097 RESID 20 (R): HA 4.064 4.064 4.052 0.012 RESID 20 (R): H 7.866 7.866 8.288 -0.422 RESID 21 (C): HA 4.481 4.481 4.391 0.090 RESID 21 (C): H 8.389 8.389 8.059 0.330 RESID 22 (F): HA 4.131 4.131 4.123 0.008 RESID 22 (F): H 8.161 8.161 7.273 0.888 RESID 23 (I): HA 3.614 3.614 3.710 -0.096 RESID 23 (I): H 7.706 7.706 7.777 -0.071 RESID 24 (E): HA 3.910 3.910 3.985 -0.075 RESID 24 (E): H 8.164 8.164 8.150 0.014 RESID 25 (C): HA 4.332 4.332 4.618 -0.286 RESID 25 (C): H 8.622 8.622 8.147 0.475 RESID 26 (L): HA 4.017 4.017 4.060 -0.043 RESID 26 (L): H 7.614 7.614 8.148 -0.534 RESID 27 (K): HA 4.204 4.204 4.204 -0.000 RESID 27 (K): H 7.724 7.724 7.551 0.173 RESID 28 (G): H 7.738 7.738 7.543 0.195 RESID 29 (I): HA 4.284 4.284 4.627 -0.343 RESID 29 (I): H 7.665 7.665 7.471 0.194 RESID 30 (G): H 8.354 8.354 8.346 0.008 RESID 31 (H): HA 4.397 4.397 4.076 0.321 RESID 31 (H): H 8.236 8.236 9.245 -1.009 RESID 32 (K): HA 3.947 3.947 3.675 0.272 RESID 32 (K): H 7.900 7.900 8.286 -0.386 RESID 33 (Y): HA 4.602 4.602 4.369 0.233 RESID 33 (Y): H 7.750 7.750 8.065 -0.315 RESID 34 (P): HA 4.142 4.142 4.070 0.072 RESID 35 (F): HA 4.404 4.404 4.815 -0.411 RESID 35 (F): H 6.871 6.871 6.988 -0.117 RESID 36 (C): HA 4.768 4.768 4.699 0.069 RESID 36 (C): H 7.429 7.429 7.832 -0.403 RESID 37 (H): HA 4.620 4.620 4.862 -0.242 RESID 37 (H): H 8.640 8.640 8.408 0.232 RESID 38 (C): HA 4.651 4.651 4.574 0.077 RESID 38 (C): H 8.544 8.544 7.868 0.676 N HA C CA CB H RESID 3 (E): ----- 0.025 ----- ----- ----- 0.181 RESID 4 (G): ----- ----- ----- ----- ----- 0.281 RESID 5 (T): ----- -0.332 ----- ----- ----- 0.107 RESID 6 (F): ----- 0.030 ----- ----- ----- -0.295 RESID 7 (T): ----- -0.152 ----- ----- ----- 0.161 RESID 8 (S): ----- -0.106 ----- ----- ----- -0.516 RESID 9 (D): ----- 0.214 ----- ----- ----- -0.025 RESID 10 (L): ----- 0.011 ----- ----- ----- 0.308 RESID 11 (S): ----- -0.204 ----- ----- ----- 0.099 RESID 12 (K): ----- 0.160 ----- ----- ----- -0.024 RESID 13 (Q): ----- -0.323 ----- ----- ----- -0.204 RESID 14 (M): ----- -0.556 ----- ----- ----- -0.549 RESID 15 (E): ----- -0.254 ----- ----- ----- -0.589 RESID 16 (E): ----- -0.055 ----- ----- ----- -0.314 RESID 17 (E): ----- -0.135 ----- ----- ----- 0.507 RESID 18 (A): ----- 0.011 ----- ----- ----- -0.223 RESID 19 (V): ----- -0.235 ----- ----- ----- 0.097 RESID 20 (R): ----- 0.012 ----- ----- ----- -0.422 RESID 21 (C): ----- 0.090 ----- ----- ----- 0.330 RESID 22 (F): ----- 0.008 ----- ----- ----- 0.888 RESID 23 (I): ----- -0.096 ----- ----- ----- -0.071 RESID 24 (E): ----- -0.075 ----- ----- ----- 0.014 RESID 25 (C): ----- -0.286 ----- ----- ----- 0.475 RESID 26 (L): ----- -0.043 ----- ----- ----- -0.534 RESID 27 (K): ----- -0.000 ----- ----- ----- 0.173 RESID 28 (G): ----- ----- ----- ----- ----- 0.195 RESID 29 (I): ----- -0.343 ----- ----- ----- 0.194 RESID 30 (G): ----- ----- ----- ----- ----- 0.008 RESID 31 (H): ----- 0.321 ----- ----- ----- -1.009 RESID 32 (K): ----- 0.272 ----- ----- ----- -0.386 RESID 33 (Y): ----- 0.233 ----- ----- ----- -0.315 RESID 34 (P): ----- 0.072 ----- ----- ----- ----- RESID 35 (F): ----- -0.411 ----- ----- ----- -0.117 RESID 36 (C): ----- 0.069 ----- ----- ----- -0.403 RESID 37 (H): ----- -0.242 ----- ----- ----- 0.232 RESID 38 (C): ----- 0.077 ----- ----- ----- 0.676 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 41 Average Difference: 0.085 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 36 Average Difference: 0.019 +/- 0.396 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.037 0.729 RESID 3 (E): HA 4.299 4.299 4.497 -0.198 RESID 3 (E): H 8.598 8.598 8.527 0.071 RESID 4 (G): H 8.461 8.461 8.192 0.269 RESID 5 (T): HA 4.201 4.201 4.559 -0.358 RESID 5 (T): H 7.920 7.920 8.169 -0.249 RESID 6 (F): HA 4.626 4.626 4.730 -0.104 RESID 6 (F): H 8.292 8.292 8.561 -0.269 RESID 7 (T): HA 4.212 4.212 4.432 -0.220 RESID 7 (T): H 8.000 8.000 8.080 -0.080 RESID 8 (S): HA 4.317 4.317 4.395 -0.078 RESID 8 (S): H 8.230 8.230 7.956 0.274 RESID 9 (D): HA 4.541 4.541 4.644 -0.103 RESID 9 (D): H 8.409 8.409 8.521 -0.112 RESID 10 (L): HA 4.173 4.173 4.194 -0.021 RESID 10 (L): H 8.135 8.135 7.676 0.459 RESID 11 (S): HA 4.091 4.091 4.486 -0.395 RESID 11 (S): H 8.137 8.137 7.791 0.346 RESID 12 (K): HA 4.038 4.038 3.927 0.111 RESID 12 (K): H 8.047 8.047 8.199 -0.152 RESID 13 (Q): HA 4.009 4.009 4.522 -0.513 RESID 13 (Q): H 8.066 8.066 7.384 0.682 RESID 14 (M): HA 4.127 4.127 4.721 -0.594 RESID 14 (M): H 8.135 8.135 8.612 -0.477 RESID 15 (E): HA 4.102 4.102 4.070 0.032 RESID 15 (E): H 8.120 8.120 8.619 -0.499 RESID 16 (E): HA 4.012 4.012 4.440 -0.428 RESID 16 (E): H 8.105 8.105 7.625 0.480 RESID 17 (E): HA 3.945 3.945 3.978 -0.033 RESID 17 (E): H 8.028 8.028 8.469 -0.441 RESID 18 (A): HA 4.105 4.105 4.074 0.031 RESID 18 (A): H 7.897 7.897 9.178 -1.281 RESID 19 (V): HA 3.783 3.783 4.415 -0.632 RESID 19 (V): H 7.793 7.793 7.684 0.109 RESID 20 (R): HA 4.064 4.064 4.016 0.048 RESID 20 (R): H 7.866 7.866 8.580 -0.714 RESID 21 (C): HA 4.481 4.481 4.577 -0.096 RESID 21 (C): H 8.389 8.389 8.345 0.044 RESID 22 (F): HA 4.131 4.131 4.349 -0.218 RESID 22 (F): H 8.161 8.161 7.682 0.479 RESID 23 (I): HA 3.614 3.614 3.991 -0.377 RESID 23 (I): H 7.706 7.706 7.634 0.072 RESID 24 (E): HA 3.910 3.910 4.270 -0.360 RESID 24 (E): H 8.164 8.164 8.454 -0.290 RESID 25 (C): HA 4.332 4.332 4.306 0.026 RESID 25 (C): H 8.622 8.622 7.959 0.663 RESID 26 (L): HA 4.017 4.017 4.037 -0.020 RESID 26 (L): H 7.614 7.614 7.937 -0.323 RESID 27 (K): HA 4.204 4.204 4.376 -0.172 RESID 27 (K): H 7.724 7.724 7.613 0.111 RESID 28 (G): H 7.738 7.738 8.333 -0.595 RESID 29 (I): HA 4.284 4.284 4.579 -0.295 RESID 29 (I): H 7.665 7.665 7.696 -0.031 RESID 30 (G): H 8.354 8.354 8.440 -0.086 RESID 31 (H): HA 4.397 4.397 4.477 -0.080 RESID 31 (H): H 8.236 8.236 8.386 -0.150 RESID 32 (K): HA 3.947 3.947 3.993 -0.046 RESID 32 (K): H 7.900 7.900 7.947 -0.047 RESID 33 (Y): HA 4.602 4.602 4.602 0.000 RESID 33 (Y): H 7.750 7.750 7.334 0.416 RESID 34 (P): HA 4.142 4.142 4.182 -0.040 RESID 35 (F): HA 4.404 4.404 5.017 -0.613 RESID 35 (F): H 6.871 6.871 6.947 -0.076 RESID 36 (C): HA 4.768 4.768 4.717 0.051 RESID 36 (C): H 7.429 7.429 7.836 -0.407 RESID 37 (H): HA 4.620 4.620 4.794 -0.174 RESID 37 (H): H 8.640 8.640 8.848 -0.208 RESID 38 (C): HA 4.651 4.651 4.300 0.351 RESID 38 (C): H 8.544 8.544 7.643 0.901 N HA C CA CB H RESID 3 (E): ----- -0.198 ----- ----- ----- 0.071 RESID 4 (G): ----- ----- ----- ----- ----- 0.269 RESID 5 (T): ----- -0.358 ----- ----- ----- -0.249 RESID 6 (F): ----- -0.104 ----- ----- ----- -0.269 RESID 7 (T): ----- -0.220 ----- ----- ----- -0.080 RESID 8 (S): ----- -0.078 ----- ----- ----- 0.274 RESID 9 (D): ----- -0.103 ----- ----- ----- -0.112 RESID 10 (L): ----- -0.021 ----- ----- ----- 0.459 RESID 11 (S): ----- -0.395 ----- ----- ----- 0.346 RESID 12 (K): ----- 0.111 ----- ----- ----- -0.152 RESID 13 (Q): ----- -0.513 ----- ----- ----- 0.682 RESID 14 (M): ----- -0.594 ----- ----- ----- -0.477 RESID 15 (E): ----- 0.032 ----- ----- ----- -0.499 RESID 16 (E): ----- -0.428 ----- ----- ----- 0.480 RESID 17 (E): ----- -0.033 ----- ----- ----- -0.441 RESID 18 (A): ----- 0.031 ----- ----- ----- -1.281 RESID 19 (V): ----- -0.632 ----- ----- ----- 0.109 RESID 20 (R): ----- 0.048 ----- ----- ----- -0.714 RESID 21 (C): ----- -0.096 ----- ----- ----- 0.044 RESID 22 (F): ----- -0.218 ----- ----- ----- 0.479 RESID 23 (I): ----- -0.377 ----- ----- ----- 0.072 RESID 24 (E): ----- -0.360 ----- ----- ----- -0.290 RESID 25 (C): ----- 0.026 ----- ----- ----- 0.663 RESID 26 (L): ----- -0.020 ----- ----- ----- -0.323 RESID 27 (K): ----- -0.172 ----- ----- ----- 0.111 RESID 28 (G): ----- ----- ----- ----- ----- -0.595 RESID 29 (I): ----- -0.295 ----- ----- ----- -0.031 RESID 30 (G): ----- ----- ----- ----- ----- -0.086 RESID 31 (H): ----- -0.080 ----- ----- ----- -0.150 RESID 32 (K): ----- -0.046 ----- ----- ----- -0.047 RESID 33 (Y): ----- 0.000 ----- ----- ----- 0.416 RESID 34 (P): ----- -0.040 ----- ----- ----- ----- RESID 35 (F): ----- -0.613 ----- ----- ----- -0.076 RESID 36 (C): ----- 0.051 ----- ----- ----- -0.407 RESID 37 (H): ----- -0.174 ----- ----- ----- -0.208 RESID 38 (C): ----- 0.351 ----- ----- ----- 0.901 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 41 Average Difference: 0.142 +/- 0.227 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: 0.447 ppm Count: 36 Average Difference: 0.011 +/- 0.453 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.055 0.711 RESID 3 (E): HA 4.299 4.299 4.370 -0.071 RESID 3 (E): H 8.598 8.598 8.355 0.243 RESID 4 (G): H 8.461 8.461 8.433 0.028 RESID 5 (T): HA 4.201 4.201 4.290 -0.089 RESID 5 (T): H 7.920 7.920 7.509 0.411 RESID 6 (F): HA 4.626 4.626 4.637 -0.011 RESID 6 (F): H 8.292 8.292 8.539 -0.247 RESID 7 (T): HA 4.212 4.212 4.539 -0.327 RESID 7 (T): H 8.000 8.000 8.585 -0.585 RESID 8 (S): HA 4.317 4.317 4.307 0.010 RESID 8 (S): H 8.230 8.230 8.733 -0.503 RESID 9 (D): HA 4.541 4.541 4.387 0.154 RESID 9 (D): H 8.409 8.409 8.732 -0.323 RESID 10 (L): HA 4.173 4.173 4.108 0.065 RESID 10 (L): H 8.135 8.135 7.857 0.278 RESID 11 (S): HA 4.091 4.091 4.350 -0.259 RESID 11 (S): H 8.137 8.137 8.169 -0.032 RESID 12 (K): HA 4.038 4.038 3.884 0.154 RESID 12 (K): H 8.047 8.047 8.397 -0.350 RESID 13 (Q): HA 4.009 4.009 4.487 -0.478 RESID 13 (Q): H 8.066 8.066 7.792 0.274 RESID 14 (M): HA 4.127 4.127 4.456 -0.329 RESID 14 (M): H 8.135 8.135 8.725 -0.590 RESID 15 (E): HA 4.102 4.102 4.498 -0.396 RESID 15 (E): H 8.120 8.120 8.181 -0.061 RESID 16 (E): HA 4.012 4.012 4.472 -0.460 RESID 16 (E): H 8.105 8.105 8.388 -0.283 RESID 17 (E): HA 3.945 3.945 3.838 0.107 RESID 17 (E): H 8.028 8.028 8.619 -0.591 RESID 18 (A): HA 4.105 4.105 4.086 0.019 RESID 18 (A): H 7.897 7.897 9.164 -1.267 RESID 19 (V): HA 3.783 3.783 4.166 -0.383 RESID 19 (V): H 7.793 7.793 7.392 0.401 RESID 20 (R): HA 4.064 4.064 4.162 -0.097 RESID 20 (R): H 7.866 7.866 8.263 -0.397 RESID 21 (C): HA 4.481 4.481 4.337 0.144 RESID 21 (C): H 8.389 8.389 8.305 0.084 RESID 22 (F): HA 4.131 4.131 4.108 0.023 RESID 22 (F): H 8.161 8.161 7.885 0.276 RESID 23 (I): HA 3.614 3.614 3.787 -0.173 RESID 23 (I): H 7.706 7.706 8.009 -0.303 RESID 24 (E): HA 3.910 3.910 4.081 -0.171 RESID 24 (E): H 8.164 8.164 8.282 -0.118 RESID 25 (C): HA 4.332 4.332 4.256 0.076 RESID 25 (C): H 8.622 8.622 8.052 0.570 RESID 26 (L): HA 4.017 4.017 3.876 0.141 RESID 26 (L): H 7.614 7.614 7.807 -0.193 RESID 27 (K): HA 4.204 4.204 4.236 -0.032 RESID 27 (K): H 7.724 7.724 7.530 0.194 RESID 28 (G): H 7.738 7.738 7.947 -0.209 RESID 29 (I): HA 4.284 4.284 4.538 -0.254 RESID 29 (I): H 7.665 7.665 7.607 0.058 RESID 30 (G): H 8.354 8.354 8.485 -0.131 RESID 31 (H): HA 4.397 4.397 3.944 0.453 RESID 31 (H): H 8.236 8.236 8.599 -0.363 RESID 32 (K): HA 3.947 3.947 3.861 0.086 RESID 32 (K): H 7.900 7.900 8.287 -0.387 RESID 33 (Y): HA 4.602 4.602 4.467 0.135 RESID 33 (Y): H 7.750 7.750 8.100 -0.350 RESID 34 (P): HA 4.142 4.142 4.147 -0.005 RESID 35 (F): HA 4.404 4.404 4.779 -0.375 RESID 35 (F): H 6.871 6.871 7.007 -0.136 RESID 36 (C): HA 4.768 4.768 4.674 0.094 RESID 36 (C): H 7.429 7.429 7.747 -0.318 RESID 37 (H): HA 4.620 4.620 4.916 -0.296 RESID 37 (H): H 8.640 8.640 8.971 -0.331 RESID 38 (C): HA 4.651 4.651 4.308 0.343 RESID 38 (C): H 8.544 8.544 7.753 0.791 N HA C CA CB H RESID 3 (E): ----- -0.071 ----- ----- ----- 0.243 RESID 4 (G): ----- ----- ----- ----- ----- 0.028 RESID 5 (T): ----- -0.089 ----- ----- ----- 0.411 RESID 6 (F): ----- -0.011 ----- ----- ----- -0.247 RESID 7 (T): ----- -0.327 ----- ----- ----- -0.585 RESID 8 (S): ----- 0.010 ----- ----- ----- -0.503 RESID 9 (D): ----- 0.154 ----- ----- ----- -0.323 RESID 10 (L): ----- 0.065 ----- ----- ----- 0.278 RESID 11 (S): ----- -0.259 ----- ----- ----- -0.032 RESID 12 (K): ----- 0.154 ----- ----- ----- -0.350 RESID 13 (Q): ----- -0.478 ----- ----- ----- 0.274 RESID 14 (M): ----- -0.329 ----- ----- ----- -0.590 RESID 15 (E): ----- -0.396 ----- ----- ----- -0.061 RESID 16 (E): ----- -0.460 ----- ----- ----- -0.283 RESID 17 (E): ----- 0.107 ----- ----- ----- -0.591 RESID 18 (A): ----- 0.019 ----- ----- ----- -1.267 RESID 19 (V): ----- -0.383 ----- ----- ----- 0.401 RESID 20 (R): ----- -0.097 ----- ----- ----- -0.397 RESID 21 (C): ----- 0.144 ----- ----- ----- 0.084 RESID 22 (F): ----- 0.023 ----- ----- ----- 0.276 RESID 23 (I): ----- -0.173 ----- ----- ----- -0.303 RESID 24 (E): ----- -0.171 ----- ----- ----- -0.118 RESID 25 (C): ----- 0.076 ----- ----- ----- 0.570 RESID 26 (L): ----- 0.141 ----- ----- ----- -0.193 RESID 27 (K): ----- -0.032 ----- ----- ----- 0.194 RESID 28 (G): ----- ----- ----- ----- ----- -0.209 RESID 29 (I): ----- -0.254 ----- ----- ----- 0.058 RESID 30 (G): ----- ----- ----- ----- ----- -0.131 RESID 31 (H): ----- 0.453 ----- ----- ----- -0.363 RESID 32 (K): ----- 0.086 ----- ----- ----- -0.387 RESID 33 (Y): ----- 0.135 ----- ----- ----- -0.350 RESID 34 (P): ----- -0.005 ----- ----- ----- ----- RESID 35 (F): ----- -0.375 ----- ----- ----- -0.136 RESID 36 (C): ----- 0.094 ----- ----- ----- -0.318 RESID 37 (H): ----- -0.296 ----- ----- ----- -0.331 RESID 38 (C): ----- 0.343 ----- ----- ----- 0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 41 Average Difference: 0.029 +/- 0.242 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: 0.421 ppm Count: 36 Average Difference: 0.104 +/- 0.414 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 7.933 0.833 RESID 3 (E): HA 4.299 4.299 4.276 0.023 RESID 3 (E): H 8.598 8.598 8.511 0.087 RESID 4 (G): H 8.461 8.461 8.197 0.264 RESID 5 (T): HA 4.201 4.201 4.501 -0.300 RESID 5 (T): H 7.920 7.920 7.556 0.364 RESID 6 (F): HA 4.626 4.626 4.758 -0.132 RESID 6 (F): H 8.292 8.292 8.592 -0.300 RESID 7 (T): HA 4.212 4.212 4.683 -0.471 RESID 7 (T): H 8.000 8.000 8.471 -0.471 RESID 8 (S): HA 4.317 4.317 4.388 -0.071 RESID 8 (S): H 8.230 8.230 8.663 -0.433 RESID 9 (D): HA 4.541 4.541 4.343 0.198 RESID 9 (D): H 8.409 8.409 8.983 -0.574 RESID 10 (L): HA 4.173 4.173 4.165 0.008 RESID 10 (L): H 8.135 8.135 7.669 0.466 RESID 11 (S): HA 4.091 4.091 4.283 -0.192 RESID 11 (S): H 8.137 8.137 8.055 0.082 RESID 12 (K): HA 4.038 4.038 3.970 0.068 RESID 12 (K): H 8.047 8.047 8.209 -0.162 RESID 13 (Q): HA 4.009 4.009 4.385 -0.376 RESID 13 (Q): H 8.066 8.066 8.028 0.038 RESID 14 (M): HA 4.127 4.127 4.202 -0.075 RESID 14 (M): H 8.135 8.135 8.112 0.023 RESID 15 (E): HA 4.102 4.102 4.295 -0.193 RESID 15 (E): H 8.120 8.120 8.453 -0.333 RESID 16 (E): HA 4.012 4.012 4.394 -0.382 RESID 16 (E): H 8.105 8.105 8.817 -0.712 RESID 17 (E): HA 3.945 3.945 3.776 0.169 RESID 17 (E): H 8.028 8.028 7.700 0.328 RESID 18 (A): HA 4.105 4.105 4.147 -0.042 RESID 18 (A): H 7.897 7.897 8.995 -1.098 RESID 19 (V): HA 3.783 3.783 4.073 -0.290 RESID 19 (V): H 7.793 7.793 7.655 0.138 RESID 20 (R): HA 4.064 4.064 3.916 0.148 RESID 20 (R): H 7.866 7.866 8.637 -0.771 RESID 21 (C): HA 4.481 4.481 4.196 0.285 RESID 21 (C): H 8.389 8.389 8.290 0.099 RESID 22 (F): HA 4.131 4.131 4.289 -0.158 RESID 22 (F): H 8.161 8.161 7.358 0.803 RESID 23 (I): HA 3.614 3.614 3.875 -0.261 RESID 23 (I): H 7.706 7.706 7.798 -0.092 RESID 24 (E): HA 3.910 3.910 4.087 -0.177 RESID 24 (E): H 8.164 8.164 8.199 -0.035 RESID 25 (C): HA 4.332 4.332 4.291 0.041 RESID 25 (C): H 8.622 8.622 8.134 0.488 RESID 26 (L): HA 4.017 4.017 4.170 -0.153 RESID 26 (L): H 7.614 7.614 7.739 -0.125 RESID 27 (K): HA 4.204 4.204 4.330 -0.126 RESID 27 (K): H 7.724 7.724 7.633 0.091 RESID 28 (G): H 7.738 7.738 8.332 -0.594 RESID 29 (I): HA 4.284 4.284 4.590 -0.306 RESID 29 (I): H 7.665 7.665 7.861 -0.196 RESID 30 (G): H 8.354 8.354 8.465 -0.111 RESID 31 (H): HA 4.397 4.397 4.588 -0.191 RESID 31 (H): H 8.236 8.236 8.365 -0.129 RESID 32 (K): HA 3.947 3.947 4.068 -0.121 RESID 32 (K): H 7.900 7.900 7.962 -0.062 RESID 33 (Y): HA 4.602 4.602 4.643 -0.041 RESID 33 (Y): H 7.750 7.750 7.531 0.219 RESID 34 (P): HA 4.142 4.142 4.190 -0.048 RESID 35 (F): HA 4.404 4.404 4.895 -0.491 RESID 35 (F): H 6.871 6.871 7.083 -0.212 RESID 36 (C): HA 4.768 4.768 4.333 0.435 RESID 36 (C): H 7.429 7.429 7.812 -0.383 RESID 37 (H): HA 4.620 4.620 4.481 0.139 RESID 37 (H): H 8.640 8.640 8.166 0.474 RESID 38 (C): HA 4.651 4.651 4.351 0.300 RESID 38 (C): H 8.544 8.544 7.374 1.170 N HA C CA CB H RESID 3 (E): ----- 0.023 ----- ----- ----- 0.087 RESID 4 (G): ----- ----- ----- ----- ----- 0.264 RESID 5 (T): ----- -0.300 ----- ----- ----- 0.364 RESID 6 (F): ----- -0.132 ----- ----- ----- -0.300 RESID 7 (T): ----- -0.471 ----- ----- ----- -0.471 RESID 8 (S): ----- -0.071 ----- ----- ----- -0.433 RESID 9 (D): ----- 0.198 ----- ----- ----- -0.574 RESID 10 (L): ----- 0.008 ----- ----- ----- 0.466 RESID 11 (S): ----- -0.192 ----- ----- ----- 0.082 RESID 12 (K): ----- 0.068 ----- ----- ----- -0.162 RESID 13 (Q): ----- -0.376 ----- ----- ----- 0.038 RESID 14 (M): ----- -0.075 ----- ----- ----- 0.023 RESID 15 (E): ----- -0.193 ----- ----- ----- -0.333 RESID 16 (E): ----- -0.382 ----- ----- ----- -0.712 RESID 17 (E): ----- 0.169 ----- ----- ----- 0.328 RESID 18 (A): ----- -0.042 ----- ----- ----- -1.098 RESID 19 (V): ----- -0.290 ----- ----- ----- 0.138 RESID 20 (R): ----- 0.148 ----- ----- ----- -0.771 RESID 21 (C): ----- 0.285 ----- ----- ----- 0.099 RESID 22 (F): ----- -0.158 ----- ----- ----- 0.803 RESID 23 (I): ----- -0.261 ----- ----- ----- -0.092 RESID 24 (E): ----- -0.177 ----- ----- ----- -0.035 RESID 25 (C): ----- 0.041 ----- ----- ----- 0.488 RESID 26 (L): ----- -0.153 ----- ----- ----- -0.125 RESID 27 (K): ----- -0.126 ----- ----- ----- 0.091 RESID 28 (G): ----- ----- ----- ----- ----- -0.594 RESID 29 (I): ----- -0.306 ----- ----- ----- -0.196 RESID 30 (G): ----- ----- ----- ----- ----- -0.111 RESID 31 (H): ----- -0.191 ----- ----- ----- -0.129 RESID 32 (K): ----- -0.121 ----- ----- ----- -0.062 RESID 33 (Y): ----- -0.041 ----- ----- ----- 0.219 RESID 34 (P): ----- -0.048 ----- ----- ----- ----- RESID 35 (F): ----- -0.491 ----- ----- ----- -0.212 RESID 36 (C): ----- 0.435 ----- ----- ----- -0.383 RESID 37 (H): ----- 0.139 ----- ----- ----- 0.474 RESID 38 (C): ----- 0.300 ----- ----- ----- 1.170 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: 41 Average Difference: 0.062 +/- 0.213 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: 0.463 ppm Count: 36 Average Difference: 0.023 +/- 0.469 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.766 8.766 8.014 0.752 RESID 3 (E): HA 4.299 4.299 4.365 -0.066 RESID 3 (E): H 8.598 8.598 8.737 -0.139 RESID 4 (G): H 8.461 8.461 7.630 0.831 RESID 5 (T): HA 4.201 4.201 4.565 -0.364 RESID 5 (T): H 7.920 7.920 8.237 -0.317 RESID 6 (F): HA 4.626 4.626 4.886 -0.260 RESID 6 (F): H 8.292 8.292 7.952 0.340 RESID 7 (T): HA 4.212 4.212 4.536 -0.324 RESID 7 (T): H 8.000 8.000 8.446 -0.446 RESID 8 (S): HA 4.317 4.317 4.344 -0.027 RESID 8 (S): H 8.230 8.230 8.495 -0.265 RESID 9 (D): HA 4.541 4.541 4.469 0.072 RESID 9 (D): H 8.409 8.409 8.714 -0.305 RESID 10 (L): HA 4.173 4.173 4.122 0.051 RESID 10 (L): H 8.135 8.135 7.731 0.404 RESID 11 (S): HA 4.091 4.091 4.498 -0.407 RESID 11 (S): H 8.137 8.137 7.737 0.400 RESID 12 (K): HA 4.038 4.038 3.893 0.145 RESID 12 (K): H 8.047 8.047 7.783 0.264 RESID 13 (Q): HA 4.009 4.009 4.248 -0.239 RESID 13 (Q): H 8.066 8.066 7.467 0.599 RESID 14 (M): HA 4.127 4.127 4.432 -0.305 RESID 14 (M): H 8.135 8.135 8.331 -0.196 RESID 15 (E): HA 4.102 4.102 4.491 -0.389 RESID 15 (E): H 8.120 8.120 8.660 -0.540 RESID 16 (E): HA 4.012 4.012 4.516 -0.504 RESID 16 (E): H 8.105 8.105 7.924 0.181 RESID 17 (E): HA 3.945 3.945 4.077 -0.132 RESID 17 (E): H 8.028 8.028 8.287 -0.259 RESID 18 (A): HA 4.105 4.105 4.209 -0.104 RESID 18 (A): H 7.897 7.897 8.463 -0.566 RESID 19 (V): HA 3.783 3.783 3.796 -0.013 RESID 19 (V): H 7.793 7.793 7.621 0.172 RESID 20 (R): HA 4.064 4.064 3.749 0.315 RESID 20 (R): H 7.866 7.866 8.168 -0.302 RESID 21 (C): HA 4.481 4.481 4.510 -0.029 RESID 21 (C): H 8.389 8.389 8.195 0.194 RESID 22 (F): HA 4.131 4.131 4.154 -0.023 RESID 22 (F): H 8.161 8.161 7.503 0.658 RESID 23 (I): HA 3.614 3.614 3.818 -0.204 RESID 23 (I): H 7.706 7.706 7.710 -0.004 RESID 24 (E): HA 3.910 3.910 4.048 -0.138 RESID 24 (E): H 8.164 8.164 8.125 0.039 RESID 25 (C): HA 4.332 4.332 4.585 -0.253 RESID 25 (C): H 8.622 8.622 8.331 0.291 RESID 26 (L): HA 4.017 4.017 4.037 -0.020 RESID 26 (L): H 7.614 7.614 7.776 -0.162 RESID 27 (K): HA 4.204 4.204 4.254 -0.050 RESID 27 (K): H 7.724 7.724 7.566 0.158 RESID 28 (G): H 7.738 7.738 7.899 -0.161 RESID 29 (I): HA 4.284 4.284 4.448 -0.164 RESID 29 (I): H 7.665 7.665 7.682 -0.017 RESID 30 (G): H 8.354 8.354 8.254 0.100 RESID 31 (H): HA 4.397 4.397 4.186 0.211 RESID 31 (H): H 8.236 8.236 8.435 -0.199 RESID 32 (K): HA 3.947 3.947 4.174 -0.227 RESID 32 (K): H 7.900 7.900 8.345 -0.445 RESID 33 (Y): HA 4.602 4.602 4.670 -0.068 RESID 33 (Y): H 7.750 7.750 7.675 0.075 RESID 34 (P): HA 4.142 4.142 4.239 -0.097 RESID 35 (F): HA 4.404 4.404 4.892 -0.488 RESID 35 (F): H 6.871 6.871 7.027 -0.156 RESID 36 (C): HA 4.768 4.768 4.610 0.158 RESID 36 (C): H 7.429 7.429 7.884 -0.455 RESID 37 (H): HA 4.620 4.620 4.633 -0.013 RESID 37 (H): H 8.640 8.640 9.019 -0.379 RESID 38 (C): HA 4.651 4.651 4.641 0.010 RESID 38 (C): H 8.544 8.544 7.880 0.664 N HA C CA CB H RESID 3 (E): ----- -0.066 ----- ----- ----- -0.139 RESID 4 (G): ----- ----- ----- ----- ----- 0.831 RESID 5 (T): ----- -0.364 ----- ----- ----- -0.317 RESID 6 (F): ----- -0.260 ----- ----- ----- 0.340 RESID 7 (T): ----- -0.324 ----- ----- ----- -0.446 RESID 8 (S): ----- -0.027 ----- ----- ----- -0.265 RESID 9 (D): ----- 0.072 ----- ----- ----- -0.305 RESID 10 (L): ----- 0.051 ----- ----- ----- 0.404 RESID 11 (S): ----- -0.407 ----- ----- ----- 0.400 RESID 12 (K): ----- 0.145 ----- ----- ----- 0.264 RESID 13 (Q): ----- -0.239 ----- ----- ----- 0.599 RESID 14 (M): ----- -0.305 ----- ----- ----- -0.196 RESID 15 (E): ----- -0.389 ----- ----- ----- -0.540 RESID 16 (E): ----- -0.504 ----- ----- ----- 0.181 RESID 17 (E): ----- -0.132 ----- ----- ----- -0.259 RESID 18 (A): ----- -0.104 ----- ----- ----- -0.566 RESID 19 (V): ----- -0.013 ----- ----- ----- 0.172 RESID 20 (R): ----- 0.315 ----- ----- ----- -0.302 RESID 21 (C): ----- -0.029 ----- ----- ----- 0.194 RESID 22 (F): ----- -0.023 ----- ----- ----- 0.658 RESID 23 (I): ----- -0.204 ----- ----- ----- -0.004 RESID 24 (E): ----- -0.138 ----- ----- ----- 0.039 RESID 25 (C): ----- -0.253 ----- ----- ----- 0.291 RESID 26 (L): ----- -0.020 ----- ----- ----- -0.162 RESID 27 (K): ----- -0.050 ----- ----- ----- 0.158 RESID 28 (G): ----- ----- ----- ----- ----- -0.161 RESID 29 (I): ----- -0.164 ----- ----- ----- -0.017 RESID 30 (G): ----- ----- ----- ----- ----- 0.100 RESID 31 (H): ----- 0.211 ----- ----- ----- -0.199 RESID 32 (K): ----- -0.227 ----- ----- ----- -0.445 RESID 33 (Y): ----- -0.068 ----- ----- ----- 0.075 RESID 34 (P): ----- -0.097 ----- ----- ----- ----- RESID 35 (F): ----- -0.488 ----- ----- ----- -0.156 RESID 36 (C): ----- 0.158 ----- ----- ----- -0.455 RESID 37 (H): ----- -0.013 ----- ----- ----- -0.379 RESID 38 (C): ----- 0.010 ----- ----- ----- 0.664 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 41 Average Difference: 0.116 +/- 0.199 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: 0.379 ppm Count: 36 Average Difference: -0.022 +/- 0.384 ppm