For BMRB entry 18859: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.913 -0.027 RESID 2 (I): H 8.529 8.529 8.177 0.352 RESID 3 (V): HA 3.609 3.609 3.693 -0.084 RESID 3 (V): H 8.223 8.223 8.191 0.032 RESID 5 (Q): HA 4.192 4.192 4.466 -0.274 RESID 5 (Q): H 8.214 8.214 7.669 0.545 RESID 6 (C): HA 4.937 4.937 4.820 0.117 RESID 6 (C): H 8.353 8.353 8.229 0.124 RESID 7 (C): HA 4.854 4.854 4.681 0.173 RESID 7 (C): H 8.334 8.334 8.345 -0.011 RESID 8 (T): HA 4.003 4.003 4.258 -0.255 RESID 8 (T): H 8.337 8.337 8.051 0.286 RESID 9 (S): HA 4.807 4.807 4.651 0.156 RESID 9 (S): H 7.345 7.345 7.446 -0.101 RESID 10 (I): HA 4.339 4.339 4.223 0.116 RESID 10 (I): H 7.881 7.881 8.214 -0.333 RESID 11 (C): HA 5.001 5.001 4.993 0.008 RESID 11 (C): H 9.795 9.795 8.462 1.333 RESID 12 (S): HA 4.597 4.597 4.819 -0.222 RESID 12 (S): H 8.703 8.703 8.486 0.217 RESID 13 (L): HA 3.777 3.777 4.082 -0.305 RESID 13 (L): H 8.656 8.656 8.675 -0.019 RESID 14 (Y): HA 4.146 4.146 4.404 -0.258 RESID 14 (Y): H 7.572 7.572 7.587 -0.015 RESID 15 (Q): HA 3.974 3.974 4.292 -0.318 RESID 15 (Q): H 7.547 7.547 7.791 -0.244 RESID 16 (L): HA 4.130 4.130 4.271 -0.141 RESID 16 (L): H 8.069 8.069 7.781 0.288 RESID 17 (E): HA 4.191 4.191 4.044 0.147 RESID 17 (E): H 8.077 8.077 8.523 -0.446 RESID 18 (N): HA 4.496 4.496 4.438 0.058 RESID 18 (N): H 7.394 7.394 7.898 -0.504 RESID 19 (Y): HA 4.348 4.348 4.560 -0.212 RESID 19 (Y): H 7.906 7.906 7.708 0.198 RESID 20 (C): HA 5.032 5.032 4.580 0.452 RESID 20 (C): H 7.319 7.319 7.746 -0.427 N HA C CA CB H RESID 3 (V): ----- -0.084 ----- ----- ----- 0.032 RESID 5 (Q): ----- -0.274 ----- ----- ----- 0.545 RESID 6 (C): ----- 0.117 ----- ----- ----- 0.124 RESID 7 (C): ----- 0.173 ----- ----- ----- -0.011 RESID 8 (T): ----- -0.255 ----- ----- ----- 0.286 RESID 9 (S): ----- 0.156 ----- ----- ----- -0.101 RESID 10 (I): ----- 0.116 ----- ----- ----- -0.333 RESID 11 (C): ----- 0.008 ----- ----- ----- 1.333 RESID 12 (S): ----- -0.222 ----- ----- ----- 0.217 RESID 13 (L): ----- -0.305 ----- ----- ----- -0.019 RESID 14 (Y): ----- -0.258 ----- ----- ----- -0.015 RESID 15 (Q): ----- -0.318 ----- ----- ----- -0.244 RESID 16 (L): ----- -0.141 ----- ----- ----- 0.288 RESID 17 (E): ----- 0.147 ----- ----- ----- -0.446 RESID 18 (N): ----- 0.058 ----- ----- ----- -0.504 RESID 19 (Y): ----- -0.212 ----- ----- ----- 0.198 RESID 20 (C): ----- 0.452 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 18 Average Difference: 0.048 +/- 0.216 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: 0.427 ppm Count: 18 Average Difference: -0.071 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.805 0.081 RESID 2 (I): H 8.529 8.529 8.456 0.073 RESID 3 (V): HA 3.609 3.609 3.662 -0.053 RESID 3 (V): H 8.223 8.223 8.002 0.221 RESID 5 (Q): HA 4.192 4.192 4.433 -0.241 RESID 5 (Q): H 8.214 8.214 7.787 0.427 RESID 6 (C): HA 4.937 4.937 4.648 0.289 RESID 6 (C): H 8.353 8.353 8.384 -0.031 RESID 7 (C): HA 4.854 4.854 4.626 0.228 RESID 7 (C): H 8.334 8.334 8.145 0.189 RESID 8 (T): HA 4.003 4.003 4.263 -0.260 RESID 8 (T): H 8.337 8.337 7.979 0.358 RESID 9 (S): HA 4.807 4.807 4.660 0.147 RESID 9 (S): H 7.345 7.345 7.451 -0.106 RESID 10 (I): HA 4.339 4.339 4.355 -0.016 RESID 10 (I): H 7.881 7.881 8.233 -0.352 RESID 11 (C): HA 5.001 5.001 4.907 0.094 RESID 11 (C): H 9.795 9.795 8.054 1.741 RESID 12 (S): HA 4.597 4.597 4.750 -0.153 RESID 12 (S): H 8.703 8.703 8.380 0.323 RESID 13 (L): HA 3.777 3.777 4.085 -0.308 RESID 13 (L): H 8.656 8.656 8.631 0.025 RESID 14 (Y): HA 4.146 4.146 4.391 -0.245 RESID 14 (Y): H 7.572 7.572 7.256 0.316 RESID 15 (Q): HA 3.974 3.974 4.197 -0.223 RESID 15 (Q): H 7.547 7.547 7.601 -0.054 RESID 16 (L): HA 4.130 4.130 4.275 -0.145 RESID 16 (L): H 8.069 8.069 7.730 0.339 RESID 17 (E): HA 4.191 4.191 4.059 0.132 RESID 17 (E): H 8.077 8.077 8.589 -0.512 RESID 18 (N): HA 4.496 4.496 4.480 0.016 RESID 18 (N): H 7.394 7.394 7.906 -0.512 RESID 19 (Y): HA 4.348 4.348 4.638 -0.290 RESID 19 (Y): H 7.906 7.906 7.748 0.158 RESID 20 (C): HA 5.032 5.032 4.678 0.353 RESID 20 (C): H 7.319 7.319 7.826 -0.507 N HA C CA CB H RESID 3 (V): ----- -0.053 ----- ----- ----- 0.221 RESID 5 (Q): ----- -0.241 ----- ----- ----- 0.427 RESID 6 (C): ----- 0.289 ----- ----- ----- -0.031 RESID 7 (C): ----- 0.228 ----- ----- ----- 0.189 RESID 8 (T): ----- -0.260 ----- ----- ----- 0.358 RESID 9 (S): ----- 0.147 ----- ----- ----- -0.106 RESID 10 (I): ----- -0.016 ----- ----- ----- -0.352 RESID 11 (C): ----- 0.094 ----- ----- ----- 1.741 RESID 12 (S): ----- -0.153 ----- ----- ----- 0.323 RESID 13 (L): ----- -0.308 ----- ----- ----- 0.025 RESID 14 (Y): ----- -0.245 ----- ----- ----- 0.316 RESID 15 (Q): ----- -0.223 ----- ----- ----- -0.054 RESID 16 (L): ----- -0.145 ----- ----- ----- 0.339 RESID 17 (E): ----- 0.132 ----- ----- ----- -0.512 RESID 18 (N): ----- 0.016 ----- ----- ----- -0.512 RESID 19 (Y): ----- -0.290 ----- ----- ----- 0.158 RESID 20 (C): ----- 0.353 ----- ----- ----- -0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 18 Average Difference: 0.033 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 18 Average Difference: -0.116 +/- 0.512 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.115 -0.229 RESID 2 (I): H 8.529 8.529 8.209 0.320 RESID 3 (V): HA 3.609 3.609 3.867 -0.258 RESID 3 (V): H 8.223 8.223 7.969 0.254 RESID 5 (Q): HA 4.192 4.192 4.362 -0.170 RESID 5 (Q): H 8.214 8.214 7.772 0.442 RESID 6 (C): HA 4.937 4.937 4.557 0.380 RESID 6 (C): H 8.353 8.353 8.385 -0.032 RESID 7 (C): HA 4.854 4.854 4.412 0.442 RESID 7 (C): H 8.334 8.334 8.575 -0.241 RESID 8 (T): HA 4.003 4.003 4.097 -0.094 RESID 8 (T): H 8.337 8.337 8.344 -0.007 RESID 9 (S): HA 4.807 4.807 4.666 0.141 RESID 9 (S): H 7.345 7.345 8.077 -0.732 RESID 10 (I): HA 4.339 4.339 4.311 0.028 RESID 10 (I): H 7.881 7.881 8.211 -0.330 RESID 11 (C): HA 5.001 5.001 5.006 -0.005 RESID 11 (C): H 9.795 9.795 8.417 1.378 RESID 12 (S): HA 4.597 4.597 4.770 -0.173 RESID 12 (S): H 8.703 8.703 9.119 -0.416 RESID 13 (L): HA 3.777 3.777 4.091 -0.314 RESID 13 (L): H 8.656 8.656 8.592 0.064 RESID 14 (Y): HA 4.146 4.146 4.354 -0.208 RESID 14 (Y): H 7.572 7.572 7.332 0.240 RESID 15 (Q): HA 3.974 3.974 4.245 -0.271 RESID 15 (Q): H 7.547 7.547 7.820 -0.273 RESID 16 (L): HA 4.130 4.130 4.257 -0.127 RESID 16 (L): H 8.069 8.069 7.410 0.659 RESID 17 (E): HA 4.191 4.191 4.064 0.127 RESID 17 (E): H 8.077 8.077 8.422 -0.345 RESID 18 (N): HA 4.496 4.496 4.517 -0.021 RESID 18 (N): H 7.394 7.394 8.188 -0.794 RESID 19 (Y): HA 4.348 4.348 4.610 -0.262 RESID 19 (Y): H 7.906 7.906 7.807 0.099 RESID 20 (C): HA 5.032 5.032 4.726 0.306 RESID 20 (C): H 7.319 7.319 7.663 -0.344 N HA C CA CB H RESID 3 (V): ----- -0.258 ----- ----- ----- 0.254 RESID 5 (Q): ----- -0.170 ----- ----- ----- 0.442 RESID 6 (C): ----- 0.380 ----- ----- ----- -0.032 RESID 7 (C): ----- 0.442 ----- ----- ----- -0.241 RESID 8 (T): ----- -0.094 ----- ----- ----- -0.007 RESID 9 (S): ----- 0.141 ----- ----- ----- -0.732 RESID 10 (I): ----- 0.028 ----- ----- ----- -0.330 RESID 11 (C): ----- -0.005 ----- ----- ----- 1.378 RESID 12 (S): ----- -0.173 ----- ----- ----- -0.416 RESID 13 (L): ----- -0.314 ----- ----- ----- 0.064 RESID 14 (Y): ----- -0.208 ----- ----- ----- 0.240 RESID 15 (Q): ----- -0.271 ----- ----- ----- -0.273 RESID 16 (L): ----- -0.127 ----- ----- ----- 0.659 RESID 17 (E): ----- 0.127 ----- ----- ----- -0.345 RESID 18 (N): ----- -0.021 ----- ----- ----- -0.794 RESID 19 (Y): ----- -0.262 ----- ----- ----- 0.099 RESID 20 (C): ----- 0.306 ----- ----- ----- -0.344 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 18 Average Difference: 0.039 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 18 Average Difference: 0.003 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.045 -0.159 RESID 2 (I): H 8.529 8.529 8.207 0.322 RESID 3 (V): HA 3.609 3.609 3.731 -0.122 RESID 3 (V): H 8.223 8.223 8.013 0.210 RESID 5 (Q): HA 4.192 4.192 4.569 -0.377 RESID 5 (Q): H 8.214 8.214 7.865 0.349 RESID 6 (C): HA 4.937 4.937 4.890 0.047 RESID 6 (C): H 8.353 8.353 7.790 0.563 RESID 7 (C): HA 4.854 4.854 4.668 0.186 RESID 7 (C): H 8.334 8.334 8.616 -0.282 RESID 8 (T): HA 4.003 4.003 4.162 -0.159 RESID 8 (T): H 8.337 8.337 7.932 0.405 RESID 9 (S): HA 4.807 4.807 4.626 0.181 RESID 9 (S): H 7.345 7.345 7.707 -0.362 RESID 10 (I): HA 4.339 4.339 4.062 0.277 RESID 10 (I): H 7.881 7.881 8.311 -0.430 RESID 11 (C): HA 5.001 5.001 5.211 -0.210 RESID 11 (C): H 9.795 9.795 8.296 1.499 RESID 12 (S): HA 4.597 4.597 4.818 -0.221 RESID 12 (S): H 8.703 8.703 8.855 -0.152 RESID 13 (L): HA 3.777 3.777 4.094 -0.317 RESID 13 (L): H 8.656 8.656 8.643 0.013 RESID 14 (Y): HA 4.146 4.146 4.428 -0.282 RESID 14 (Y): H 7.572 7.572 7.316 0.256 RESID 15 (Q): HA 3.974 3.974 4.324 -0.350 RESID 15 (Q): H 7.547 7.547 7.945 -0.398 RESID 16 (L): HA 4.130 4.130 4.400 -0.270 RESID 16 (L): H 8.069 8.069 7.474 0.595 RESID 17 (E): HA 4.191 4.191 4.103 0.088 RESID 17 (E): H 8.077 8.077 8.349 -0.272 RESID 18 (N): HA 4.496 4.496 4.441 0.055 RESID 18 (N): H 7.394 7.394 8.237 -0.843 RESID 19 (Y): HA 4.348 4.348 4.576 -0.228 RESID 19 (Y): H 7.906 7.906 7.671 0.235 RESID 20 (C): HA 5.032 5.032 4.496 0.536 RESID 20 (C): H 7.319 7.319 7.631 -0.312 N HA C CA CB H RESID 3 (V): ----- -0.122 ----- ----- ----- 0.210 RESID 5 (Q): ----- -0.377 ----- ----- ----- 0.349 RESID 6 (C): ----- 0.047 ----- ----- ----- 0.563 RESID 7 (C): ----- 0.186 ----- ----- ----- -0.282 RESID 8 (T): ----- -0.159 ----- ----- ----- 0.405 RESID 9 (S): ----- 0.181 ----- ----- ----- -0.362 RESID 10 (I): ----- 0.277 ----- ----- ----- -0.430 RESID 11 (C): ----- -0.210 ----- ----- ----- 1.499 RESID 12 (S): ----- -0.221 ----- ----- ----- -0.152 RESID 13 (L): ----- -0.317 ----- ----- ----- 0.013 RESID 14 (Y): ----- -0.282 ----- ----- ----- 0.256 RESID 15 (Q): ----- -0.350 ----- ----- ----- -0.398 RESID 16 (L): ----- -0.270 ----- ----- ----- 0.595 RESID 17 (E): ----- 0.088 ----- ----- ----- -0.272 RESID 18 (N): ----- 0.055 ----- ----- ----- -0.843 RESID 19 (Y): ----- -0.228 ----- ----- ----- 0.235 RESID 20 (C): ----- 0.536 ----- ----- ----- -0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 18 Average Difference: 0.074 +/- 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: 0.523 ppm Count: 18 Average Difference: -0.078 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.811 0.075 RESID 2 (I): H 8.529 8.529 8.389 0.140 RESID 3 (V): HA 3.609 3.609 3.704 -0.095 RESID 3 (V): H 8.223 8.223 7.838 0.385 RESID 5 (Q): HA 4.192 4.192 4.469 -0.277 RESID 5 (Q): H 8.214 8.214 7.792 0.422 RESID 6 (C): HA 4.937 4.937 4.861 0.076 RESID 6 (C): H 8.353 8.353 8.080 0.273 RESID 7 (C): HA 4.854 4.854 4.656 0.198 RESID 7 (C): H 8.334 8.334 8.244 0.090 RESID 8 (T): HA 4.003 4.003 4.286 -0.283 RESID 8 (T): H 8.337 8.337 7.985 0.352 RESID 9 (S): HA 4.807 4.807 4.724 0.083 RESID 9 (S): H 7.345 7.345 7.802 -0.457 RESID 10 (I): HA 4.339 4.339 4.207 0.132 RESID 10 (I): H 7.881 7.881 8.255 -0.374 RESID 11 (C): HA 5.001 5.001 4.774 0.227 RESID 11 (C): H 9.795 9.795 8.400 1.395 RESID 12 (S): HA 4.597 4.597 4.565 0.032 RESID 12 (S): H 8.703 8.703 8.136 0.567 RESID 13 (L): HA 3.777 3.777 4.109 -0.332 RESID 13 (L): H 8.656 8.656 8.629 0.027 RESID 14 (Y): HA 4.146 4.146 4.522 -0.376 RESID 14 (Y): H 7.572 7.572 7.258 0.314 RESID 15 (Q): HA 3.974 3.974 4.334 -0.360 RESID 15 (Q): H 7.547 7.547 7.853 -0.306 RESID 16 (L): HA 4.130 4.130 4.287 -0.157 RESID 16 (L): H 8.069 8.069 7.961 0.108 RESID 17 (E): HA 4.191 4.191 4.133 0.058 RESID 17 (E): H 8.077 8.077 8.605 -0.528 RESID 18 (N): HA 4.496 4.496 4.379 0.117 RESID 18 (N): H 7.394 7.394 7.732 -0.338 RESID 19 (Y): HA 4.348 4.348 4.586 -0.238 RESID 19 (Y): H 7.906 7.906 7.708 0.198 RESID 20 (C): HA 5.032 5.032 4.483 0.549 RESID 20 (C): H 7.319 7.319 7.826 -0.507 N HA C CA CB H RESID 3 (V): ----- -0.095 ----- ----- ----- 0.385 RESID 5 (Q): ----- -0.277 ----- ----- ----- 0.422 RESID 6 (C): ----- 0.076 ----- ----- ----- 0.273 RESID 7 (C): ----- 0.198 ----- ----- ----- 0.090 RESID 8 (T): ----- -0.283 ----- ----- ----- 0.352 RESID 9 (S): ----- 0.083 ----- ----- ----- -0.457 RESID 10 (I): ----- 0.132 ----- ----- ----- -0.374 RESID 11 (C): ----- 0.227 ----- ----- ----- 1.395 RESID 12 (S): ----- 0.032 ----- ----- ----- 0.567 RESID 13 (L): ----- -0.332 ----- ----- ----- 0.027 RESID 14 (Y): ----- -0.376 ----- ----- ----- 0.314 RESID 15 (Q): ----- -0.360 ----- ----- ----- -0.306 RESID 16 (L): ----- -0.157 ----- ----- ----- 0.108 RESID 17 (E): ----- 0.058 ----- ----- ----- -0.528 RESID 18 (N): ----- 0.117 ----- ----- ----- -0.338 RESID 19 (Y): ----- -0.238 ----- ----- ----- 0.198 RESID 20 (C): ----- 0.549 ----- ----- ----- -0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 18 Average Difference: 0.032 +/- 0.249 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: 0.475 ppm Count: 18 Average Difference: -0.098 +/- 0.478 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.805 0.081 RESID 2 (I): H 8.529 8.529 8.558 -0.029 RESID 3 (V): HA 3.609 3.609 3.517 0.092 RESID 3 (V): H 8.223 8.223 8.154 0.069 RESID 5 (Q): HA 4.192 4.192 4.441 -0.249 RESID 5 (Q): H 8.214 8.214 7.850 0.364 RESID 6 (C): HA 4.937 4.937 4.854 0.083 RESID 6 (C): H 8.353 8.353 8.586 -0.233 RESID 7 (C): HA 4.854 4.854 4.693 0.161 RESID 7 (C): H 8.334 8.334 8.408 -0.074 RESID 8 (T): HA 4.003 4.003 4.242 -0.239 RESID 8 (T): H 8.337 8.337 8.325 0.012 RESID 9 (S): HA 4.807 4.807 4.697 0.110 RESID 9 (S): H 7.345 7.345 7.776 -0.431 RESID 10 (I): HA 4.339 4.339 4.233 0.106 RESID 10 (I): H 7.881 7.881 8.314 -0.433 RESID 11 (C): HA 5.001 5.001 5.109 -0.108 RESID 11 (C): H 9.795 9.795 8.213 1.582 RESID 12 (S): HA 4.597 4.597 4.804 -0.207 RESID 12 (S): H 8.703 8.703 9.022 -0.319 RESID 13 (L): HA 3.777 3.777 4.109 -0.332 RESID 13 (L): H 8.656 8.656 8.537 0.119 RESID 14 (Y): HA 4.146 4.146 4.433 -0.287 RESID 14 (Y): H 7.572 7.572 7.312 0.260 RESID 15 (Q): HA 3.974 3.974 4.231 -0.257 RESID 15 (Q): H 7.547 7.547 7.581 -0.034 RESID 16 (L): HA 4.130 4.130 4.305 -0.175 RESID 16 (L): H 8.069 8.069 7.616 0.453 RESID 17 (E): HA 4.191 4.191 4.127 0.064 RESID 17 (E): H 8.077 8.077 8.484 -0.407 RESID 18 (N): HA 4.496 4.496 4.456 0.040 RESID 18 (N): H 7.394 7.394 8.084 -0.690 RESID 19 (Y): HA 4.348 4.348 4.667 -0.319 RESID 19 (Y): H 7.906 7.906 8.074 -0.168 RESID 20 (C): HA 5.032 5.032 4.418 0.614 RESID 20 (C): H 7.319 7.319 7.713 -0.394 N HA C CA CB H RESID 3 (V): ----- 0.092 ----- ----- ----- 0.069 RESID 5 (Q): ----- -0.249 ----- ----- ----- 0.364 RESID 6 (C): ----- 0.083 ----- ----- ----- -0.233 RESID 7 (C): ----- 0.161 ----- ----- ----- -0.074 RESID 8 (T): ----- -0.239 ----- ----- ----- 0.012 RESID 9 (S): ----- 0.110 ----- ----- ----- -0.431 RESID 10 (I): ----- 0.106 ----- ----- ----- -0.433 RESID 11 (C): ----- -0.108 ----- ----- ----- 1.582 RESID 12 (S): ----- -0.207 ----- ----- ----- -0.319 RESID 13 (L): ----- -0.332 ----- ----- ----- 0.119 RESID 14 (Y): ----- -0.287 ----- ----- ----- 0.260 RESID 15 (Q): ----- -0.257 ----- ----- ----- -0.034 RESID 16 (L): ----- -0.175 ----- ----- ----- 0.453 RESID 17 (E): ----- 0.064 ----- ----- ----- -0.407 RESID 18 (N): ----- 0.040 ----- ----- ----- -0.690 RESID 19 (Y): ----- -0.319 ----- ----- ----- -0.168 RESID 20 (C): ----- 0.614 ----- ----- ----- -0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 18 Average Difference: 0.046 +/- 0.240 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: 0.488 ppm Count: 18 Average Difference: 0.020 +/- 0.502 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.970 -0.084 RESID 2 (I): H 8.529 8.529 8.212 0.317 RESID 3 (V): HA 3.609 3.609 3.732 -0.123 RESID 3 (V): H 8.223 8.223 7.974 0.249 RESID 5 (Q): HA 4.192 4.192 4.335 -0.143 RESID 5 (Q): H 8.214 8.214 7.685 0.529 RESID 6 (C): HA 4.937 4.937 4.515 0.422 RESID 6 (C): H 8.353 8.353 8.429 -0.076 RESID 7 (C): HA 4.854 4.854 4.243 0.611 RESID 7 (C): H 8.334 8.334 8.338 -0.004 RESID 8 (T): HA 4.003 4.003 4.279 -0.276 RESID 8 (T): H 8.337 8.337 8.262 0.075 RESID 9 (S): HA 4.807 4.807 4.662 0.145 RESID 9 (S): H 7.345 7.345 8.085 -0.740 RESID 10 (I): HA 4.339 4.339 3.832 0.507 RESID 10 (I): H 7.881 7.881 7.484 0.397 RESID 11 (C): HA 5.001 5.001 4.860 0.141 RESID 11 (C): H 9.795 9.795 8.539 1.256 RESID 12 (S): HA 4.597 4.597 4.689 -0.092 RESID 12 (S): H 8.703 8.703 8.516 0.187 RESID 13 (L): HA 3.777 3.777 4.031 -0.254 RESID 13 (L): H 8.656 8.656 8.683 -0.027 RESID 14 (Y): HA 4.146 4.146 4.583 -0.437 RESID 14 (Y): H 7.572 7.572 7.773 -0.201 RESID 15 (Q): HA 3.974 3.974 4.393 -0.419 RESID 15 (Q): H 7.547 7.547 7.912 -0.365 RESID 16 (L): HA 4.130 4.130 4.446 -0.316 RESID 16 (L): H 8.069 8.069 7.585 0.484 RESID 17 (E): HA 4.191 4.191 4.071 0.120 RESID 17 (E): H 8.077 8.077 8.412 -0.335 RESID 18 (N): HA 4.496 4.496 4.462 0.034 RESID 18 (N): H 7.394 7.394 8.619 -1.225 RESID 19 (Y): HA 4.348 4.348 4.654 -0.306 RESID 19 (Y): H 7.906 7.906 7.768 0.138 RESID 20 (C): HA 5.032 5.032 4.440 0.592 RESID 20 (C): H 7.319 7.319 7.717 -0.398 N HA C CA CB H RESID 3 (V): ----- -0.123 ----- ----- ----- 0.249 RESID 5 (Q): ----- -0.143 ----- ----- ----- 0.529 RESID 6 (C): ----- 0.422 ----- ----- ----- -0.076 RESID 7 (C): ----- 0.611 ----- ----- ----- -0.004 RESID 8 (T): ----- -0.276 ----- ----- ----- 0.075 RESID 9 (S): ----- 0.145 ----- ----- ----- -0.740 RESID 10 (I): ----- 0.507 ----- ----- ----- 0.397 RESID 11 (C): ----- 0.141 ----- ----- ----- 1.256 RESID 12 (S): ----- -0.092 ----- ----- ----- 0.187 RESID 13 (L): ----- -0.254 ----- ----- ----- -0.027 RESID 14 (Y): ----- -0.437 ----- ----- ----- -0.201 RESID 15 (Q): ----- -0.419 ----- ----- ----- -0.365 RESID 16 (L): ----- -0.316 ----- ----- ----- 0.484 RESID 17 (E): ----- 0.120 ----- ----- ----- -0.335 RESID 18 (N): ----- 0.034 ----- ----- ----- -1.225 RESID 19 (Y): ----- -0.306 ----- ----- ----- 0.138 RESID 20 (C): ----- 0.592 ----- ----- ----- -0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 18 Average Difference: -0.007 +/- 0.340 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: 0.525 ppm Count: 18 Average Difference: -0.015 +/- 0.540 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.844 0.042 RESID 2 (I): H 8.529 8.529 8.374 0.155 RESID 3 (V): HA 3.609 3.609 3.590 0.019 RESID 3 (V): H 8.223 8.223 8.099 0.124 RESID 5 (Q): HA 4.192 4.192 4.356 -0.164 RESID 5 (Q): H 8.214 8.214 7.529 0.685 RESID 6 (C): HA 4.937 4.937 4.361 0.576 RESID 6 (C): H 8.353 8.353 8.491 -0.138 RESID 7 (C): HA 4.854 4.854 4.325 0.529 RESID 7 (C): H 8.334 8.334 8.540 -0.206 RESID 8 (T): HA 4.003 4.003 4.387 -0.384 RESID 8 (T): H 8.337 8.337 8.133 0.204 RESID 9 (S): HA 4.807 4.807 4.633 0.174 RESID 9 (S): H 7.345 7.345 7.985 -0.640 RESID 10 (I): HA 4.339 4.339 3.767 0.572 RESID 10 (I): H 7.881 7.881 7.662 0.219 RESID 11 (C): HA 5.001 5.001 4.847 0.154 RESID 11 (C): H 9.795 9.795 8.413 1.382 RESID 12 (S): HA 4.597 4.597 4.811 -0.214 RESID 12 (S): H 8.703 8.703 8.387 0.316 RESID 13 (L): HA 3.777 3.777 4.118 -0.341 RESID 13 (L): H 8.656 8.656 8.616 0.040 RESID 14 (Y): HA 4.146 4.146 4.542 -0.396 RESID 14 (Y): H 7.572 7.572 7.274 0.298 RESID 15 (Q): HA 3.974 3.974 4.352 -0.378 RESID 15 (Q): H 7.547 7.547 7.844 -0.297 RESID 16 (L): HA 4.130 4.130 4.077 0.053 RESID 16 (L): H 8.069 8.069 8.380 -0.311 RESID 17 (E): HA 4.191 4.191 4.099 0.092 RESID 17 (E): H 8.077 8.077 8.525 -0.448 RESID 18 (N): HA 4.496 4.496 4.521 -0.025 RESID 18 (N): H 7.394 7.394 7.882 -0.488 RESID 19 (Y): HA 4.348 4.348 4.640 -0.292 RESID 19 (Y): H 7.906 7.906 7.727 0.179 RESID 20 (C): HA 5.032 5.032 4.455 0.577 RESID 20 (C): H 7.319 7.319 7.676 -0.357 N HA C CA CB H RESID 3 (V): ----- 0.019 ----- ----- ----- 0.124 RESID 5 (Q): ----- -0.164 ----- ----- ----- 0.685 RESID 6 (C): ----- 0.576 ----- ----- ----- -0.138 RESID 7 (C): ----- 0.529 ----- ----- ----- -0.206 RESID 8 (T): ----- -0.384 ----- ----- ----- 0.204 RESID 9 (S): ----- 0.174 ----- ----- ----- -0.640 RESID 10 (I): ----- 0.572 ----- ----- ----- 0.219 RESID 11 (C): ----- 0.154 ----- ----- ----- 1.382 RESID 12 (S): ----- -0.214 ----- ----- ----- 0.316 RESID 13 (L): ----- -0.341 ----- ----- ----- 0.040 RESID 14 (Y): ----- -0.396 ----- ----- ----- 0.298 RESID 15 (Q): ----- -0.378 ----- ----- ----- -0.297 RESID 16 (L): ----- 0.053 ----- ----- ----- -0.311 RESID 17 (E): ----- 0.092 ----- ----- ----- -0.448 RESID 18 (N): ----- -0.025 ----- ----- ----- -0.488 RESID 19 (Y): ----- -0.292 ----- ----- ----- 0.179 RESID 20 (C): ----- 0.577 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 18 Average Difference: -0.033 +/- 0.347 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: 0.469 ppm Count: 18 Average Difference: -0.040 +/- 0.481 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.851 0.035 RESID 2 (I): H 8.529 8.529 8.551 -0.022 RESID 3 (V): HA 3.609 3.609 3.686 -0.077 RESID 3 (V): H 8.223 8.223 8.093 0.130 RESID 5 (Q): HA 4.192 4.192 4.365 -0.173 RESID 5 (Q): H 8.214 8.214 7.778 0.436 RESID 6 (C): HA 4.937 4.937 4.571 0.366 RESID 6 (C): H 8.353 8.353 8.375 -0.022 RESID 7 (C): HA 4.854 4.854 4.442 0.412 RESID 7 (C): H 8.334 8.334 7.976 0.358 RESID 8 (T): HA 4.003 4.003 4.335 -0.332 RESID 8 (T): H 8.337 8.337 8.193 0.144 RESID 9 (S): HA 4.807 4.807 4.669 0.138 RESID 9 (S): H 7.345 7.345 7.513 -0.168 RESID 10 (I): HA 4.339 4.339 4.178 0.161 RESID 10 (I): H 7.881 7.881 8.234 -0.353 RESID 11 (C): HA 5.001 5.001 4.418 0.583 RESID 11 (C): H 9.795 9.795 8.534 1.261 RESID 12 (S): HA 4.597 4.597 4.822 -0.225 RESID 12 (S): H 8.703 8.703 8.587 0.116 RESID 13 (L): HA 3.777 3.777 4.153 -0.376 RESID 13 (L): H 8.656 8.656 8.738 -0.082 RESID 14 (Y): HA 4.146 4.146 4.693 -0.547 RESID 14 (Y): H 7.572 7.572 7.367 0.205 RESID 15 (Q): HA 3.974 3.974 4.354 -0.380 RESID 15 (Q): H 7.547 7.547 7.742 -0.195 RESID 16 (L): HA 4.130 4.130 4.236 -0.106 RESID 16 (L): H 8.069 8.069 7.940 0.129 RESID 17 (E): HA 4.191 4.191 4.102 0.089 RESID 17 (E): H 8.077 8.077 8.288 -0.211 RESID 18 (N): HA 4.496 4.496 4.515 -0.019 RESID 18 (N): H 7.394 7.394 7.892 -0.498 RESID 19 (Y): HA 4.348 4.348 4.505 -0.157 RESID 19 (Y): H 7.906 7.906 7.528 0.378 RESID 20 (C): HA 5.032 5.032 4.539 0.493 RESID 20 (C): H 7.319 7.319 7.610 -0.291 N HA C CA CB H RESID 3 (V): ----- -0.077 ----- ----- ----- 0.130 RESID 5 (Q): ----- -0.173 ----- ----- ----- 0.436 RESID 6 (C): ----- 0.366 ----- ----- ----- -0.022 RESID 7 (C): ----- 0.412 ----- ----- ----- 0.358 RESID 8 (T): ----- -0.332 ----- ----- ----- 0.144 RESID 9 (S): ----- 0.138 ----- ----- ----- -0.168 RESID 10 (I): ----- 0.161 ----- ----- ----- -0.353 RESID 11 (C): ----- 0.583 ----- ----- ----- 1.261 RESID 12 (S): ----- -0.225 ----- ----- ----- 0.116 RESID 13 (L): ----- -0.376 ----- ----- ----- -0.082 RESID 14 (Y): ----- -0.547 ----- ----- ----- 0.205 RESID 15 (Q): ----- -0.380 ----- ----- ----- -0.195 RESID 16 (L): ----- -0.106 ----- ----- ----- 0.129 RESID 17 (E): ----- 0.089 ----- ----- ----- -0.211 RESID 18 (N): ----- -0.019 ----- ----- ----- -0.498 RESID 19 (Y): ----- -0.157 ----- ----- ----- 0.378 RESID 20 (C): ----- 0.493 ----- ----- ----- -0.291 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 18 Average Difference: 0.006 +/- 0.322 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: 0.390 ppm Count: 18 Average Difference: -0.073 +/- 0.394 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.963 -0.077 RESID 2 (I): H 8.529 8.529 8.136 0.393 RESID 3 (V): HA 3.609 3.609 3.789 -0.180 RESID 3 (V): H 8.223 8.223 7.873 0.350 RESID 5 (Q): HA 4.192 4.192 4.376 -0.184 RESID 5 (Q): H 8.214 8.214 7.718 0.496 RESID 6 (C): HA 4.937 4.937 4.385 0.552 RESID 6 (C): H 8.353 8.353 8.395 -0.042 RESID 7 (C): HA 4.854 4.854 4.274 0.580 RESID 7 (C): H 8.334 8.334 8.443 -0.109 RESID 8 (T): HA 4.003 4.003 4.365 -0.362 RESID 8 (T): H 8.337 8.337 8.210 0.127 RESID 9 (S): HA 4.807 4.807 4.636 0.171 RESID 9 (S): H 7.345 7.345 7.947 -0.602 RESID 10 (I): HA 4.339 4.339 3.839 0.500 RESID 10 (I): H 7.881 7.881 7.472 0.409 RESID 11 (C): HA 5.001 5.001 4.845 0.156 RESID 11 (C): H 9.795 9.795 8.544 1.251 RESID 12 (S): HA 4.597 4.597 4.781 -0.184 RESID 12 (S): H 8.703 8.703 8.468 0.235 RESID 13 (L): HA 3.777 3.777 4.002 -0.225 RESID 13 (L): H 8.656 8.656 8.450 0.206 RESID 14 (Y): HA 4.146 4.146 4.521 -0.375 RESID 14 (Y): H 7.572 7.572 7.429 0.143 RESID 15 (Q): HA 3.974 3.974 4.304 -0.330 RESID 15 (Q): H 7.547 7.547 7.787 -0.240 RESID 16 (L): HA 4.130 4.130 4.175 -0.045 RESID 16 (L): H 8.069 8.069 7.973 0.096 RESID 17 (E): HA 4.191 4.191 4.088 0.103 RESID 17 (E): H 8.077 8.077 8.512 -0.435 RESID 18 (N): HA 4.496 4.496 4.516 -0.020 RESID 18 (N): H 7.394 7.394 7.751 -0.357 RESID 19 (Y): HA 4.348 4.348 4.666 -0.318 RESID 19 (Y): H 7.906 7.906 8.049 -0.143 RESID 20 (C): HA 5.032 5.032 4.511 0.521 RESID 20 (C): H 7.319 7.319 7.775 -0.456 N HA C CA CB H RESID 3 (V): ----- -0.180 ----- ----- ----- 0.350 RESID 5 (Q): ----- -0.184 ----- ----- ----- 0.496 RESID 6 (C): ----- 0.552 ----- ----- ----- -0.042 RESID 7 (C): ----- 0.580 ----- ----- ----- -0.109 RESID 8 (T): ----- -0.362 ----- ----- ----- 0.127 RESID 9 (S): ----- 0.171 ----- ----- ----- -0.602 RESID 10 (I): ----- 0.500 ----- ----- ----- 0.409 RESID 11 (C): ----- 0.156 ----- ----- ----- 1.251 RESID 12 (S): ----- -0.184 ----- ----- ----- 0.235 RESID 13 (L): ----- -0.225 ----- ----- ----- 0.206 RESID 14 (Y): ----- -0.375 ----- ----- ----- 0.143 RESID 15 (Q): ----- -0.330 ----- ----- ----- -0.240 RESID 16 (L): ----- -0.045 ----- ----- ----- 0.096 RESID 17 (E): ----- 0.103 ----- ----- ----- -0.435 RESID 18 (N): ----- -0.020 ----- ----- ----- -0.357 RESID 19 (Y): ----- -0.318 ----- ----- ----- -0.143 RESID 20 (C): ----- 0.521 ----- ----- ----- -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: 0.322 ppm Count: 18 Average Difference: -0.016 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 18 Average Difference: -0.073 +/- 0.439 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.857 0.029 RESID 2 (I): H 8.529 8.529 8.235 0.294 RESID 3 (V): HA 3.609 3.609 3.655 -0.046 RESID 3 (V): H 8.223 8.223 8.192 0.031 RESID 5 (Q): HA 4.192 4.192 4.421 -0.229 RESID 5 (Q): H 8.214 8.214 7.816 0.398 RESID 6 (C): HA 4.937 4.937 4.629 0.308 RESID 6 (C): H 8.353 8.353 8.642 -0.289 RESID 7 (C): HA 4.854 4.854 4.490 0.364 RESID 7 (C): H 8.334 8.334 8.164 0.170 RESID 8 (T): HA 4.003 4.003 4.088 -0.085 RESID 8 (T): H 8.337 8.337 7.900 0.437 RESID 9 (S): HA 4.807 4.807 4.771 0.036 RESID 9 (S): H 7.345 7.345 7.909 -0.564 RESID 10 (I): HA 4.339 4.339 4.382 -0.043 RESID 10 (I): H 7.881 7.881 8.210 -0.329 RESID 11 (C): HA 5.001 5.001 4.948 0.053 RESID 11 (C): H 9.795 9.795 8.328 1.467 RESID 12 (S): HA 4.597 4.597 4.650 -0.053 RESID 12 (S): H 8.703 8.703 8.912 -0.209 RESID 13 (L): HA 3.777 3.777 4.022 -0.245 RESID 13 (L): H 8.656 8.656 8.423 0.233 RESID 14 (Y): HA 4.146 4.146 4.585 -0.439 RESID 14 (Y): H 7.572 7.572 7.649 -0.077 RESID 15 (Q): HA 3.974 3.974 4.314 -0.340 RESID 15 (Q): H 7.547 7.547 7.982 -0.435 RESID 16 (L): HA 4.130 4.130 4.338 -0.208 RESID 16 (L): H 8.069 8.069 7.473 0.596 RESID 17 (E): HA 4.191 4.191 3.990 0.201 RESID 17 (E): H 8.077 8.077 8.107 -0.030 RESID 18 (N): HA 4.496 4.496 4.430 0.066 RESID 18 (N): H 7.394 7.394 8.148 -0.754 RESID 19 (Y): HA 4.348 4.348 4.575 -0.227 RESID 19 (Y): H 7.906 7.906 7.597 0.309 RESID 20 (C): HA 5.032 5.032 4.626 0.406 RESID 20 (C): H 7.319 7.319 7.742 -0.423 N HA C CA CB H RESID 3 (V): ----- -0.046 ----- ----- ----- 0.031 RESID 5 (Q): ----- -0.229 ----- ----- ----- 0.398 RESID 6 (C): ----- 0.308 ----- ----- ----- -0.289 RESID 7 (C): ----- 0.364 ----- ----- ----- 0.170 RESID 8 (T): ----- -0.085 ----- ----- ----- 0.437 RESID 9 (S): ----- 0.036 ----- ----- ----- -0.564 RESID 10 (I): ----- -0.043 ----- ----- ----- -0.329 RESID 11 (C): ----- 0.053 ----- ----- ----- 1.467 RESID 12 (S): ----- -0.053 ----- ----- ----- -0.209 RESID 13 (L): ----- -0.245 ----- ----- ----- 0.233 RESID 14 (Y): ----- -0.439 ----- ----- ----- -0.077 RESID 15 (Q): ----- -0.340 ----- ----- ----- -0.435 RESID 16 (L): ----- -0.208 ----- ----- ----- 0.596 RESID 17 (E): ----- 0.201 ----- ----- ----- -0.030 RESID 18 (N): ----- 0.066 ----- ----- ----- -0.754 RESID 19 (Y): ----- -0.227 ----- ----- ----- 0.309 RESID 20 (C): ----- 0.406 ----- ----- ----- -0.423 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 18 Average Difference: 0.025 +/- 0.238 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: 0.507 ppm Count: 18 Average Difference: -0.046 +/- 0.519 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.090 -0.204 RESID 2 (I): H 8.529 8.529 8.204 0.325 RESID 3 (V): HA 3.609 3.609 3.637 -0.028 RESID 3 (V): H 8.223 8.223 8.202 0.021 RESID 5 (Q): HA 4.192 4.192 4.353 -0.161 RESID 5 (Q): H 8.214 8.214 7.676 0.538 RESID 6 (C): HA 4.937 4.937 4.811 0.126 RESID 6 (C): H 8.353 8.353 8.351 0.002 RESID 7 (C): HA 4.854 4.854 4.622 0.232 RESID 7 (C): H 8.334 8.334 8.503 -0.169 RESID 8 (T): HA 4.003 4.003 4.244 -0.241 RESID 8 (T): H 8.337 8.337 8.016 0.321 RESID 9 (S): HA 4.807 4.807 4.598 0.209 RESID 9 (S): H 7.345 7.345 7.834 -0.489 RESID 10 (I): HA 4.339 4.339 4.268 0.071 RESID 10 (I): H 7.881 7.881 8.280 -0.399 RESID 11 (C): HA 5.001 5.001 5.063 -0.062 RESID 11 (C): H 9.795 9.795 8.249 1.546 RESID 12 (S): HA 4.597 4.597 4.841 -0.244 RESID 12 (S): H 8.703 8.703 8.884 -0.181 RESID 13 (L): HA 3.777 3.777 4.097 -0.320 RESID 13 (L): H 8.656 8.656 8.679 -0.023 RESID 14 (Y): HA 4.146 4.146 4.389 -0.243 RESID 14 (Y): H 7.572 7.572 7.327 0.245 RESID 15 (Q): HA 3.974 3.974 4.220 -0.246 RESID 15 (Q): H 7.547 7.547 7.838 -0.291 RESID 16 (L): HA 4.130 4.130 4.281 -0.151 RESID 16 (L): H 8.069 8.069 7.356 0.713 RESID 17 (E): HA 4.191 4.191 4.162 0.029 RESID 17 (E): H 8.077 8.077 8.512 -0.435 RESID 18 (N): HA 4.496 4.496 4.539 -0.043 RESID 18 (N): H 7.394 7.394 8.049 -0.655 RESID 19 (Y): HA 4.348 4.348 4.646 -0.298 RESID 19 (Y): H 7.906 7.906 8.107 -0.201 RESID 20 (C): HA 5.032 5.032 4.572 0.460 RESID 20 (C): H 7.319 7.319 7.702 -0.383 N HA C CA CB H RESID 3 (V): ----- -0.028 ----- ----- ----- 0.021 RESID 5 (Q): ----- -0.161 ----- ----- ----- 0.538 RESID 6 (C): ----- 0.126 ----- ----- ----- 0.002 RESID 7 (C): ----- 0.232 ----- ----- ----- -0.169 RESID 8 (T): ----- -0.241 ----- ----- ----- 0.321 RESID 9 (S): ----- 0.209 ----- ----- ----- -0.489 RESID 10 (I): ----- 0.071 ----- ----- ----- -0.399 RESID 11 (C): ----- -0.062 ----- ----- ----- 1.546 RESID 12 (S): ----- -0.244 ----- ----- ----- -0.181 RESID 13 (L): ----- -0.320 ----- ----- ----- -0.023 RESID 14 (Y): ----- -0.243 ----- ----- ----- 0.245 RESID 15 (Q): ----- -0.246 ----- ----- ----- -0.291 RESID 16 (L): ----- -0.151 ----- ----- ----- 0.713 RESID 17 (E): ----- 0.029 ----- ----- ----- -0.435 RESID 18 (N): ----- -0.043 ----- ----- ----- -0.655 RESID 19 (Y): ----- -0.298 ----- ----- ----- -0.201 RESID 20 (C): ----- 0.460 ----- ----- ----- -0.383 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: 18 Average Difference: 0.062 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 18 Average Difference: -0.027 +/- 0.531 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.014 -0.128 RESID 2 (I): H 8.529 8.529 8.283 0.246 RESID 3 (V): HA 3.609 3.609 3.889 -0.280 RESID 3 (V): H 8.223 8.223 7.624 0.599 RESID 5 (Q): HA 4.192 4.192 4.452 -0.260 RESID 5 (Q): H 8.214 8.214 7.700 0.514 RESID 6 (C): HA 4.937 4.937 4.860 0.077 RESID 6 (C): H 8.353 8.353 7.876 0.477 RESID 7 (C): HA 4.854 4.854 4.412 0.442 RESID 7 (C): H 8.334 8.334 8.511 -0.177 RESID 8 (T): HA 4.003 4.003 4.215 -0.212 RESID 8 (T): H 8.337 8.337 8.145 0.192 RESID 9 (S): HA 4.807 4.807 4.711 0.096 RESID 9 (S): H 7.345 7.345 7.520 -0.175 RESID 10 (I): HA 4.339 4.339 4.318 0.021 RESID 10 (I): H 7.881 7.881 8.252 -0.371 RESID 11 (C): HA 5.001 5.001 4.738 0.263 RESID 11 (C): H 9.795 9.795 8.579 1.216 RESID 12 (S): HA 4.597 4.597 4.820 -0.223 RESID 12 (S): H 8.703 8.703 8.431 0.272 RESID 13 (L): HA 3.777 3.777 4.179 -0.402 RESID 13 (L): H 8.656 8.656 8.763 -0.107 RESID 14 (Y): HA 4.146 4.146 4.477 -0.331 RESID 14 (Y): H 7.572 7.572 7.316 0.256 RESID 15 (Q): HA 3.974 3.974 4.376 -0.402 RESID 15 (Q): H 7.547 7.547 8.007 -0.460 RESID 16 (L): HA 4.130 4.130 4.385 -0.255 RESID 16 (L): H 8.069 8.069 7.244 0.825 RESID 17 (E): HA 4.191 4.191 3.965 0.226 RESID 17 (E): H 8.077 8.077 8.543 -0.466 RESID 18 (N): HA 4.496 4.496 4.449 0.047 RESID 18 (N): H 7.394 7.394 8.401 -1.007 RESID 19 (Y): HA 4.348 4.348 4.636 -0.288 RESID 19 (Y): H 7.906 7.906 7.813 0.093 RESID 20 (C): HA 5.032 5.032 4.490 0.542 RESID 20 (C): H 7.319 7.319 7.780 -0.461 N HA C CA CB H RESID 3 (V): ----- -0.280 ----- ----- ----- 0.599 RESID 5 (Q): ----- -0.260 ----- ----- ----- 0.514 RESID 6 (C): ----- 0.077 ----- ----- ----- 0.477 RESID 7 (C): ----- 0.442 ----- ----- ----- -0.177 RESID 8 (T): ----- -0.212 ----- ----- ----- 0.192 RESID 9 (S): ----- 0.096 ----- ----- ----- -0.175 RESID 10 (I): ----- 0.021 ----- ----- ----- -0.371 RESID 11 (C): ----- 0.263 ----- ----- ----- 1.216 RESID 12 (S): ----- -0.223 ----- ----- ----- 0.272 RESID 13 (L): ----- -0.402 ----- ----- ----- -0.107 RESID 14 (Y): ----- -0.331 ----- ----- ----- 0.256 RESID 15 (Q): ----- -0.402 ----- ----- ----- -0.460 RESID 16 (L): ----- -0.255 ----- ----- ----- 0.825 RESID 17 (E): ----- 0.226 ----- ----- ----- -0.466 RESID 18 (N): ----- 0.047 ----- ----- ----- -1.007 RESID 19 (Y): ----- -0.288 ----- ----- ----- 0.093 RESID 20 (C): ----- 0.542 ----- ----- ----- -0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 18 Average Difference: 0.059 +/- 0.287 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: 0.533 ppm Count: 18 Average Difference: -0.081 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.002 -0.116 RESID 2 (I): H 8.529 8.529 8.242 0.287 RESID 3 (V): HA 3.609 3.609 3.670 -0.061 RESID 3 (V): H 8.223 8.223 8.010 0.213 RESID 5 (Q): HA 4.192 4.192 4.321 -0.129 RESID 5 (Q): H 8.214 8.214 7.812 0.402 RESID 6 (C): HA 4.937 4.937 4.542 0.396 RESID 6 (C): H 8.353 8.353 8.496 -0.143 RESID 7 (C): HA 4.854 4.854 4.530 0.324 RESID 7 (C): H 8.334 8.334 8.583 -0.249 RESID 8 (T): HA 4.003 4.003 4.106 -0.103 RESID 8 (T): H 8.337 8.337 8.119 0.218 RESID 9 (S): HA 4.807 4.807 4.724 0.083 RESID 9 (S): H 7.345 7.345 7.657 -0.312 RESID 10 (I): HA 4.339 4.339 4.377 -0.038 RESID 10 (I): H 7.881 7.881 8.283 -0.402 RESID 11 (C): HA 5.001 5.001 4.972 0.029 RESID 11 (C): H 9.795 9.795 8.416 1.379 RESID 12 (S): HA 4.597 4.597 4.754 -0.157 RESID 12 (S): H 8.703 8.703 8.953 -0.250 RESID 13 (L): HA 3.777 3.777 4.012 -0.235 RESID 13 (L): H 8.656 8.656 8.553 0.103 RESID 14 (Y): HA 4.146 4.146 4.545 -0.399 RESID 14 (Y): H 7.572 7.572 7.623 -0.051 RESID 15 (Q): HA 3.974 3.974 4.277 -0.303 RESID 15 (Q): H 7.547 7.547 7.991 -0.444 RESID 16 (L): HA 4.130 4.130 4.326 -0.196 RESID 16 (L): H 8.069 8.069 7.328 0.741 RESID 17 (E): HA 4.191 4.191 4.005 0.186 RESID 17 (E): H 8.077 8.077 8.298 -0.221 RESID 18 (N): HA 4.496 4.496 4.472 0.024 RESID 18 (N): H 7.394 7.394 8.287 -0.893 RESID 19 (Y): HA 4.348 4.348 4.642 -0.294 RESID 19 (Y): H 7.906 7.906 7.662 0.244 RESID 20 (C): HA 5.032 5.032 4.606 0.426 RESID 20 (C): H 7.319 7.319 7.756 -0.437 N HA C CA CB H RESID 3 (V): ----- -0.061 ----- ----- ----- 0.213 RESID 5 (Q): ----- -0.129 ----- ----- ----- 0.402 RESID 6 (C): ----- 0.396 ----- ----- ----- -0.143 RESID 7 (C): ----- 0.324 ----- ----- ----- -0.249 RESID 8 (T): ----- -0.103 ----- ----- ----- 0.218 RESID 9 (S): ----- 0.083 ----- ----- ----- -0.312 RESID 10 (I): ----- -0.038 ----- ----- ----- -0.402 RESID 11 (C): ----- 0.029 ----- ----- ----- 1.379 RESID 12 (S): ----- -0.157 ----- ----- ----- -0.250 RESID 13 (L): ----- -0.235 ----- ----- ----- 0.103 RESID 14 (Y): ----- -0.399 ----- ----- ----- -0.051 RESID 15 (Q): ----- -0.303 ----- ----- ----- -0.444 RESID 16 (L): ----- -0.196 ----- ----- ----- 0.741 RESID 17 (E): ----- 0.186 ----- ----- ----- -0.221 RESID 18 (N): ----- 0.024 ----- ----- ----- -0.893 RESID 19 (Y): ----- -0.294 ----- ----- ----- 0.244 RESID 20 (C): ----- 0.426 ----- ----- ----- -0.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 18 Average Difference: 0.031 +/- 0.239 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: 0.500 ppm Count: 18 Average Difference: -0.010 +/- 0.514 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.737 0.149 RESID 2 (I): H 8.529 8.529 8.322 0.207 RESID 3 (V): HA 3.609 3.609 3.715 -0.106 RESID 3 (V): H 8.223 8.223 8.190 0.033 RESID 5 (Q): HA 4.192 4.192 4.447 -0.255 RESID 5 (Q): H 8.214 8.214 7.731 0.483 RESID 6 (C): HA 4.937 4.937 4.883 0.054 RESID 6 (C): H 8.353 8.353 8.211 0.142 RESID 7 (C): HA 4.854 4.854 4.605 0.249 RESID 7 (C): H 8.334 8.334 8.310 0.024 RESID 8 (T): HA 4.003 4.003 4.175 -0.172 RESID 8 (T): H 8.337 8.337 8.016 0.321 RESID 9 (S): HA 4.807 4.807 4.686 0.121 RESID 9 (S): H 7.345 7.345 7.569 -0.224 RESID 10 (I): HA 4.339 4.339 4.160 0.179 RESID 10 (I): H 7.881 7.881 8.298 -0.417 RESID 11 (C): HA 5.001 5.001 4.848 0.153 RESID 11 (C): H 9.795 9.795 7.969 1.826 RESID 12 (S): HA 4.597 4.597 4.744 -0.147 RESID 12 (S): H 8.703 8.703 8.370 0.333 RESID 13 (L): HA 3.777 3.777 4.026 -0.249 RESID 13 (L): H 8.656 8.656 8.594 0.062 RESID 14 (Y): HA 4.146 4.146 4.559 -0.413 RESID 14 (Y): H 7.572 7.572 7.618 -0.046 RESID 15 (Q): HA 3.974 3.974 4.297 -0.323 RESID 15 (Q): H 7.547 7.547 7.974 -0.427 RESID 16 (L): HA 4.130 4.130 4.415 -0.285 RESID 16 (L): H 8.069 8.069 7.536 0.533 RESID 17 (E): HA 4.191 4.191 4.036 0.155 RESID 17 (E): H 8.077 8.077 8.090 -0.013 RESID 18 (N): HA 4.496 4.496 4.438 0.058 RESID 18 (N): H 7.394 7.394 8.369 -0.975 RESID 19 (Y): HA 4.348 4.348 4.558 -0.210 RESID 19 (Y): H 7.906 7.906 7.582 0.324 RESID 20 (C): HA 5.032 5.032 4.581 0.451 RESID 20 (C): H 7.319 7.319 7.657 -0.338 N HA C CA CB H RESID 3 (V): ----- -0.106 ----- ----- ----- 0.033 RESID 5 (Q): ----- -0.255 ----- ----- ----- 0.483 RESID 6 (C): ----- 0.054 ----- ----- ----- 0.142 RESID 7 (C): ----- 0.249 ----- ----- ----- 0.024 RESID 8 (T): ----- -0.172 ----- ----- ----- 0.321 RESID 9 (S): ----- 0.121 ----- ----- ----- -0.224 RESID 10 (I): ----- 0.179 ----- ----- ----- -0.417 RESID 11 (C): ----- 0.153 ----- ----- ----- 1.826 RESID 12 (S): ----- -0.147 ----- ----- ----- 0.333 RESID 13 (L): ----- -0.249 ----- ----- ----- 0.062 RESID 14 (Y): ----- -0.413 ----- ----- ----- -0.046 RESID 15 (Q): ----- -0.323 ----- ----- ----- -0.427 RESID 16 (L): ----- -0.285 ----- ----- ----- 0.533 RESID 17 (E): ----- 0.155 ----- ----- ----- -0.013 RESID 18 (N): ----- 0.058 ----- ----- ----- -0.975 RESID 19 (Y): ----- -0.210 ----- ----- ----- 0.324 RESID 20 (C): ----- 0.451 ----- ----- ----- -0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 18 Average Difference: 0.033 +/- 0.237 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: 0.563 ppm Count: 18 Average Difference: -0.103 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.852 0.034 RESID 2 (I): H 8.529 8.529 8.005 0.524 RESID 3 (V): HA 3.609 3.609 3.732 -0.123 RESID 3 (V): H 8.223 8.223 8.217 0.006 RESID 5 (Q): HA 4.192 4.192 4.354 -0.162 RESID 5 (Q): H 8.214 8.214 7.603 0.611 RESID 6 (C): HA 4.937 4.937 4.410 0.527 RESID 6 (C): H 8.353 8.353 8.467 -0.114 RESID 7 (C): HA 4.854 4.854 4.417 0.437 RESID 7 (C): H 8.334 8.334 8.151 0.183 RESID 8 (T): HA 4.003 4.003 4.086 -0.083 RESID 8 (T): H 8.337 8.337 7.914 0.423 RESID 9 (S): HA 4.807 4.807 4.585 0.222 RESID 9 (S): H 7.345 7.345 7.924 -0.579 RESID 10 (I): HA 4.339 4.339 4.607 -0.268 RESID 10 (I): H 7.881 7.881 8.054 -0.173 RESID 11 (C): HA 5.001 5.001 4.988 0.013 RESID 11 (C): H 9.795 9.795 8.484 1.311 RESID 12 (S): HA 4.597 4.597 4.662 -0.065 RESID 12 (S): H 8.703 8.703 8.500 0.203 RESID 13 (L): HA 3.777 3.777 4.045 -0.268 RESID 13 (L): H 8.656 8.656 8.520 0.136 RESID 14 (Y): HA 4.146 4.146 4.410 -0.264 RESID 14 (Y): H 7.572 7.572 7.321 0.251 RESID 15 (Q): HA 3.974 3.974 4.334 -0.360 RESID 15 (Q): H 7.547 7.547 7.934 -0.387 RESID 16 (L): HA 4.130 4.130 4.297 -0.167 RESID 16 (L): H 8.069 8.069 7.845 0.224 RESID 17 (E): HA 4.191 4.191 4.094 0.097 RESID 17 (E): H 8.077 8.077 8.202 -0.125 RESID 18 (N): HA 4.496 4.496 4.452 0.044 RESID 18 (N): H 7.394 7.394 8.174 -0.780 RESID 19 (Y): HA 4.348 4.348 4.669 -0.321 RESID 19 (Y): H 7.906 7.906 7.774 0.132 RESID 20 (C): HA 5.032 5.032 4.745 0.287 RESID 20 (C): H 7.319 7.319 7.635 -0.316 N HA C CA CB H RESID 3 (V): ----- -0.123 ----- ----- ----- 0.006 RESID 5 (Q): ----- -0.162 ----- ----- ----- 0.611 RESID 6 (C): ----- 0.527 ----- ----- ----- -0.114 RESID 7 (C): ----- 0.437 ----- ----- ----- 0.183 RESID 8 (T): ----- -0.083 ----- ----- ----- 0.423 RESID 9 (S): ----- 0.222 ----- ----- ----- -0.579 RESID 10 (I): ----- -0.268 ----- ----- ----- -0.173 RESID 11 (C): ----- 0.013 ----- ----- ----- 1.311 RESID 12 (S): ----- -0.065 ----- ----- ----- 0.203 RESID 13 (L): ----- -0.268 ----- ----- ----- 0.136 RESID 14 (Y): ----- -0.264 ----- ----- ----- 0.251 RESID 15 (Q): ----- -0.360 ----- ----- ----- -0.387 RESID 16 (L): ----- -0.167 ----- ----- ----- 0.224 RESID 17 (E): ----- 0.097 ----- ----- ----- -0.125 RESID 18 (N): ----- 0.044 ----- ----- ----- -0.780 RESID 19 (Y): ----- -0.321 ----- ----- ----- 0.132 RESID 20 (C): ----- 0.287 ----- ----- ----- -0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: 0.023 +/- 0.258 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: 0.473 ppm Count: 18 Average Difference: -0.085 +/- 0.478 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.935 -0.049 RESID 2 (I): H 8.529 8.529 8.309 0.220 RESID 3 (V): HA 3.609 3.609 3.606 0.003 RESID 3 (V): H 8.223 8.223 8.178 0.044 RESID 5 (Q): HA 4.192 4.192 4.479 -0.287 RESID 5 (Q): H 8.214 8.214 7.799 0.415 RESID 6 (C): HA 4.937 4.937 4.750 0.187 RESID 6 (C): H 8.353 8.353 8.604 -0.251 RESID 7 (C): HA 4.854 4.854 4.539 0.315 RESID 7 (C): H 8.334 8.334 8.165 0.169 RESID 8 (T): HA 4.003 4.003 4.211 -0.208 RESID 8 (T): H 8.337 8.337 7.951 0.386 RESID 9 (S): HA 4.807 4.807 4.699 0.108 RESID 9 (S): H 7.345 7.345 7.442 -0.097 RESID 10 (I): HA 4.339 4.339 4.289 0.050 RESID 10 (I): H 7.881 7.881 8.263 -0.382 RESID 11 (C): HA 5.001 5.001 4.870 0.131 RESID 11 (C): H 9.795 9.795 8.676 1.119 RESID 12 (S): HA 4.597 4.597 4.697 -0.100 RESID 12 (S): H 8.703 8.703 8.457 0.246 RESID 13 (L): HA 3.777 3.777 4.021 -0.244 RESID 13 (L): H 8.656 8.656 8.564 0.092 RESID 14 (Y): HA 4.146 4.146 4.494 -0.348 RESID 14 (Y): H 7.572 7.572 7.383 0.189 RESID 15 (Q): HA 3.974 3.974 4.285 -0.311 RESID 15 (Q): H 7.547 7.547 7.815 -0.268 RESID 16 (L): HA 4.130 4.130 4.320 -0.190 RESID 16 (L): H 8.069 8.069 7.488 0.581 RESID 17 (E): HA 4.191 4.191 4.092 0.099 RESID 17 (E): H 8.077 8.077 8.561 -0.484 RESID 18 (N): HA 4.496 4.496 4.440 0.056 RESID 18 (N): H 7.394 7.394 8.144 -0.750 RESID 19 (Y): HA 4.348 4.348 4.591 -0.243 RESID 19 (Y): H 7.906 7.906 7.647 0.259 RESID 20 (C): HA 5.032 5.032 4.426 0.606 RESID 20 (C): H 7.319 7.319 7.616 -0.297 N HA C CA CB H RESID 3 (V): ----- 0.003 ----- ----- ----- 0.044 RESID 5 (Q): ----- -0.287 ----- ----- ----- 0.415 RESID 6 (C): ----- 0.187 ----- ----- ----- -0.251 RESID 7 (C): ----- 0.315 ----- ----- ----- 0.169 RESID 8 (T): ----- -0.208 ----- ----- ----- 0.386 RESID 9 (S): ----- 0.108 ----- ----- ----- -0.097 RESID 10 (I): ----- 0.050 ----- ----- ----- -0.382 RESID 11 (C): ----- 0.131 ----- ----- ----- 1.119 RESID 12 (S): ----- -0.100 ----- ----- ----- 0.246 RESID 13 (L): ----- -0.244 ----- ----- ----- 0.092 RESID 14 (Y): ----- -0.348 ----- ----- ----- 0.189 RESID 15 (Q): ----- -0.311 ----- ----- ----- -0.268 RESID 16 (L): ----- -0.190 ----- ----- ----- 0.581 RESID 17 (E): ----- 0.099 ----- ----- ----- -0.484 RESID 18 (N): ----- 0.056 ----- ----- ----- -0.750 RESID 19 (Y): ----- -0.243 ----- ----- ----- 0.259 RESID 20 (C): ----- 0.606 ----- ----- ----- -0.297 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 18 Average Difference: 0.024 +/- 0.248 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: 0.431 ppm Count: 18 Average Difference: -0.066 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.916 -0.030 RESID 2 (I): H 8.529 8.529 8.292 0.237 RESID 3 (V): HA 3.609 3.609 3.601 0.008 RESID 3 (V): H 8.223 8.223 8.159 0.064 RESID 5 (Q): HA 4.192 4.192 4.424 -0.232 RESID 5 (Q): H 8.214 8.214 7.640 0.574 RESID 6 (C): HA 4.937 4.937 4.507 0.430 RESID 6 (C): H 8.353 8.353 8.371 -0.018 RESID 7 (C): HA 4.854 4.854 4.520 0.334 RESID 7 (C): H 8.334 8.334 8.275 0.059 RESID 8 (T): HA 4.003 4.003 4.267 -0.264 RESID 8 (T): H 8.337 8.337 7.980 0.357 RESID 9 (S): HA 4.807 4.807 4.684 0.123 RESID 9 (S): H 7.345 7.345 7.448 -0.103 RESID 10 (I): HA 4.339 4.339 4.417 -0.078 RESID 10 (I): H 7.881 7.881 8.302 -0.421 RESID 11 (C): HA 5.001 5.001 5.032 -0.031 RESID 11 (C): H 9.795 9.795 8.373 1.422 RESID 12 (S): HA 4.597 4.597 4.825 -0.228 RESID 12 (S): H 8.703 8.703 8.865 -0.162 RESID 13 (L): HA 3.777 3.777 4.106 -0.329 RESID 13 (L): H 8.656 8.656 8.657 -0.001 RESID 14 (Y): HA 4.146 4.146 4.644 -0.498 RESID 14 (Y): H 7.572 7.572 7.255 0.317 RESID 15 (Q): HA 3.974 3.974 4.248 -0.274 RESID 15 (Q): H 7.547 7.547 7.844 -0.297 RESID 16 (L): HA 4.130 4.130 4.183 -0.053 RESID 16 (L): H 8.069 8.069 7.561 0.508 RESID 17 (E): HA 4.191 4.191 4.066 0.125 RESID 17 (E): H 8.077 8.077 8.204 -0.127 RESID 18 (N): HA 4.496 4.496 4.468 0.028 RESID 18 (N): H 7.394 7.394 7.794 -0.400 RESID 19 (Y): HA 4.348 4.348 4.566 -0.218 RESID 19 (Y): H 7.906 7.906 7.567 0.339 RESID 20 (C): HA 5.032 5.032 4.546 0.486 RESID 20 (C): H 7.319 7.319 7.680 -0.361 N HA C CA CB H RESID 3 (V): ----- 0.008 ----- ----- ----- 0.064 RESID 5 (Q): ----- -0.232 ----- ----- ----- 0.574 RESID 6 (C): ----- 0.430 ----- ----- ----- -0.018 RESID 7 (C): ----- 0.334 ----- ----- ----- 0.059 RESID 8 (T): ----- -0.264 ----- ----- ----- 0.357 RESID 9 (S): ----- 0.123 ----- ----- ----- -0.103 RESID 10 (I): ----- -0.078 ----- ----- ----- -0.421 RESID 11 (C): ----- -0.031 ----- ----- ----- 1.422 RESID 12 (S): ----- -0.228 ----- ----- ----- -0.162 RESID 13 (L): ----- -0.329 ----- ----- ----- -0.001 RESID 14 (Y): ----- -0.498 ----- ----- ----- 0.317 RESID 15 (Q): ----- -0.274 ----- ----- ----- -0.297 RESID 16 (L): ----- -0.053 ----- ----- ----- 0.508 RESID 17 (E): ----- 0.125 ----- ----- ----- -0.127 RESID 18 (N): ----- 0.028 ----- ----- ----- -0.400 RESID 19 (Y): ----- -0.218 ----- ----- ----- 0.339 RESID 20 (C): ----- 0.486 ----- ----- ----- -0.361 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 18 Average Difference: 0.039 +/- 0.266 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: 0.449 ppm Count: 18 Average Difference: -0.110 +/- 0.448 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 4.094 -0.208 RESID 2 (I): H 8.529 8.529 8.009 0.520 RESID 3 (V): HA 3.609 3.609 3.720 -0.111 RESID 3 (V): H 8.223 8.223 8.198 0.025 RESID 5 (Q): HA 4.192 4.192 4.437 -0.245 RESID 5 (Q): H 8.214 8.214 7.637 0.577 RESID 6 (C): HA 4.937 4.937 4.354 0.583 RESID 6 (C): H 8.353 8.353 8.361 -0.008 RESID 7 (C): HA 4.854 4.854 4.587 0.267 RESID 7 (C): H 8.334 8.334 8.480 -0.146 RESID 8 (T): HA 4.003 4.003 4.221 -0.218 RESID 8 (T): H 8.337 8.337 7.937 0.400 RESID 9 (S): HA 4.807 4.807 4.614 0.193 RESID 9 (S): H 7.345 7.345 7.410 -0.065 RESID 10 (I): HA 4.339 4.339 4.346 -0.007 RESID 10 (I): H 7.881 7.881 8.186 -0.305 RESID 11 (C): HA 5.001 5.001 5.149 -0.148 RESID 11 (C): H 9.795 9.795 8.504 1.291 RESID 12 (S): HA 4.597 4.597 4.867 -0.270 RESID 12 (S): H 8.703 8.703 8.840 -0.137 RESID 13 (L): HA 3.777 3.777 4.108 -0.331 RESID 13 (L): H 8.656 8.656 8.675 -0.019 RESID 14 (Y): HA 4.146 4.146 4.662 -0.516 RESID 14 (Y): H 7.572 7.572 7.418 0.154 RESID 15 (Q): HA 3.974 3.974 4.270 -0.296 RESID 15 (Q): H 7.547 7.547 7.899 -0.352 RESID 16 (L): HA 4.130 4.130 4.161 -0.031 RESID 16 (L): H 8.069 8.069 7.928 0.141 RESID 17 (E): HA 4.191 4.191 4.153 0.038 RESID 17 (E): H 8.077 8.077 8.219 -0.142 RESID 18 (N): HA 4.496 4.496 4.530 -0.034 RESID 18 (N): H 7.394 7.394 7.867 -0.473 RESID 19 (Y): HA 4.348 4.348 4.578 -0.230 RESID 19 (Y): H 7.906 7.906 7.800 0.106 RESID 20 (C): HA 5.032 5.032 4.457 0.575 RESID 20 (C): H 7.319 7.319 7.811 -0.492 N HA C CA CB H RESID 3 (V): ----- -0.111 ----- ----- ----- 0.025 RESID 5 (Q): ----- -0.245 ----- ----- ----- 0.577 RESID 6 (C): ----- 0.583 ----- ----- ----- -0.008 RESID 7 (C): ----- 0.267 ----- ----- ----- -0.146 RESID 8 (T): ----- -0.218 ----- ----- ----- 0.400 RESID 9 (S): ----- 0.193 ----- ----- ----- -0.065 RESID 10 (I): ----- -0.007 ----- ----- ----- -0.305 RESID 11 (C): ----- -0.148 ----- ----- ----- 1.291 RESID 12 (S): ----- -0.270 ----- ----- ----- -0.137 RESID 13 (L): ----- -0.331 ----- ----- ----- -0.019 RESID 14 (Y): ----- -0.516 ----- ----- ----- 0.154 RESID 15 (Q): ----- -0.296 ----- ----- ----- -0.352 RESID 16 (L): ----- -0.031 ----- ----- ----- 0.141 RESID 17 (E): ----- 0.038 ----- ----- ----- -0.142 RESID 18 (N): ----- -0.034 ----- ----- ----- -0.473 RESID 19 (Y): ----- -0.230 ----- ----- ----- 0.106 RESID 20 (C): ----- 0.575 ----- ----- ----- -0.492 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 18 Average Difference: 0.055 +/- 0.297 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: 18 Average Difference: -0.060 +/- 0.432 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.886 3.886 3.918 -0.032 RESID 2 (I): H 8.529 8.529 8.270 0.259 RESID 3 (V): HA 3.609 3.609 3.675 -0.066 RESID 3 (V): H 8.223 8.223 8.016 0.207 RESID 5 (Q): HA 4.192 4.192 4.307 -0.115 RESID 5 (Q): H 8.214 8.214 7.706 0.508 RESID 6 (C): HA 4.937 4.937 4.457 0.480 RESID 6 (C): H 8.353 8.353 8.551 -0.198 RESID 7 (C): HA 4.854 4.854 4.358 0.496 RESID 7 (C): H 8.334 8.334 8.286 0.048 RESID 8 (T): HA 4.003 4.003 4.322 -0.319 RESID 8 (T): H 8.337 8.337 8.070 0.267 RESID 9 (S): HA 4.807 4.807 4.615 0.192 RESID 9 (S): H 7.345 7.345 7.972 -0.627 RESID 10 (I): HA 4.339 4.339 3.888 0.451 RESID 10 (I): H 7.881 7.881 7.342 0.539 RESID 11 (C): HA 5.001 5.001 4.852 0.149 RESID 11 (C): H 9.795 9.795 8.497 1.298 RESID 12 (S): HA 4.597 4.597 4.733 -0.136 RESID 12 (S): H 8.703 8.703 8.462 0.241 RESID 13 (L): HA 3.777 3.777 4.043 -0.266 RESID 13 (L): H 8.656 8.656 8.485 0.171 RESID 14 (Y): HA 4.146 4.146 4.504 -0.358 RESID 14 (Y): H 7.572 7.572 7.353 0.219 RESID 15 (Q): HA 3.974 3.974 4.245 -0.271 RESID 15 (Q): H 7.547 7.547 7.773 -0.226 RESID 16 (L): HA 4.130 4.130 4.178 -0.048 RESID 16 (L): H 8.069 8.069 8.007 0.062 RESID 17 (E): HA 4.191 4.191 4.115 0.076 RESID 17 (E): H 8.077 8.077 8.656 -0.579 RESID 18 (N): HA 4.496 4.496 4.505 -0.009 RESID 18 (N): H 7.394 7.394 7.734 -0.340 RESID 19 (Y): HA 4.348 4.348 4.678 -0.330 RESID 19 (Y): H 7.906 7.906 7.811 0.095 RESID 20 (C): HA 5.032 5.032 4.587 0.445 RESID 20 (C): H 7.319 7.319 7.865 -0.546 N HA C CA CB H RESID 3 (V): ----- -0.066 ----- ----- ----- 0.207 RESID 5 (Q): ----- -0.115 ----- ----- ----- 0.508 RESID 6 (C): ----- 0.480 ----- ----- ----- -0.198 RESID 7 (C): ----- 0.496 ----- ----- ----- 0.048 RESID 8 (T): ----- -0.319 ----- ----- ----- 0.267 RESID 9 (S): ----- 0.192 ----- ----- ----- -0.627 RESID 10 (I): ----- 0.451 ----- ----- ----- 0.539 RESID 11 (C): ----- 0.149 ----- ----- ----- 1.298 RESID 12 (S): ----- -0.136 ----- ----- ----- 0.241 RESID 13 (L): ----- -0.266 ----- ----- ----- 0.171 RESID 14 (Y): ----- -0.358 ----- ----- ----- 0.219 RESID 15 (Q): ----- -0.271 ----- ----- ----- -0.226 RESID 16 (L): ----- -0.048 ----- ----- ----- 0.062 RESID 17 (E): ----- 0.076 ----- ----- ----- -0.579 RESID 18 (N): ----- -0.009 ----- ----- ----- -0.340 RESID 19 (Y): ----- -0.330 ----- ----- ----- 0.095 RESID 20 (C): ----- 0.445 ----- ----- ----- -0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 18 Average Difference: -0.019 +/- 0.293 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: 18 Average Difference: -0.078 +/- 0.466 ppm