For BMRB entry 25409: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.852 -0.481 RESID 2 (A): H 8.345 8.345 8.037 0.308 RESID 3 (R): HA 4.201 4.201 4.709 -0.508 RESID 3 (R): H 7.844 7.844 8.461 -0.617 RESID 4 (G): H 8.022 8.022 8.875 -0.853 RESID 5 (W): HA 4.559 4.559 5.061 -0.502 RESID 5 (W): H 7.627 7.627 7.786 -0.159 RESID 6 (K): HA 4.125 4.125 3.499 0.626 RESID 6 (K): H 7.828 7.828 7.242 0.586 RESID 7 (R): HA 4.166 4.166 4.109 0.057 RESID 7 (R): H 7.482 7.482 7.408 0.074 RESID 8 (K): HA 4.301 4.301 4.224 0.077 RESID 8 (K): H 7.903 7.903 7.962 -0.059 RESID 9 (C): HA 4.821 4.821 4.798 0.023 RESID 9 (C): H 7.993 7.993 8.213 -0.220 RESID 11 (L): HA 4.101 4.101 4.492 -0.391 RESID 11 (L): H 7.566 7.566 7.699 -0.133 RESID 12 (F): HA 4.659 4.659 4.659 -0.000 RESID 12 (F): H 7.574 7.574 7.920 -0.346 RESID 13 (G): H 8.073 8.073 7.720 0.353 RESID 14 (K): HA 4.318 4.318 4.175 0.143 RESID 14 (K): H 7.928 7.928 7.535 0.393 RESID 15 (G): H 8.273 8.273 8.047 0.226 N HA C CA CB H RESID 3 (R): ----- -0.508 ----- ----- ----- -0.617 RESID 4 (G): ----- ----- ----- ----- ----- -0.853 RESID 5 (W): ----- -0.502 ----- ----- ----- -0.159 RESID 6 (K): ----- 0.626 ----- ----- ----- 0.586 RESID 7 (R): ----- 0.057 ----- ----- ----- 0.074 RESID 8 (K): ----- 0.077 ----- ----- ----- -0.059 RESID 9 (C): ----- 0.023 ----- ----- ----- -0.220 RESID 11 (L): ----- -0.391 ----- ----- ----- -0.133 RESID 12 (F): ----- -0.000 ----- ----- ----- -0.346 RESID 13 (G): ----- ----- ----- ----- ----- 0.353 RESID 14 (K): ----- 0.143 ----- ----- ----- 0.393 RESID 15 (G): ----- ----- ----- ----- ----- 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: 0.366 ppm Count: 16 Average Difference: -0.059 +/- 0.373 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: 0.402 ppm Count: 13 Average Difference: 0.034 +/- 0.416 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.921 -0.550 RESID 2 (A): H 8.345 8.345 8.724 -0.379 RESID 3 (R): HA 4.201 4.201 4.007 0.194 RESID 3 (R): H 7.844 7.844 8.406 -0.562 RESID 4 (G): H 8.022 8.022 8.576 -0.554 RESID 5 (W): HA 4.559 4.559 4.735 -0.176 RESID 5 (W): H 7.627 7.627 8.208 -0.581 RESID 6 (K): HA 4.125 4.125 3.834 0.291 RESID 6 (K): H 7.828 7.828 6.959 0.869 RESID 7 (R): HA 4.166 4.166 4.061 0.105 RESID 7 (R): H 7.482 7.482 7.623 -0.141 RESID 8 (K): HA 4.301 4.301 4.265 0.036 RESID 8 (K): H 7.903 7.903 7.622 0.281 RESID 9 (C): HA 4.821 4.821 5.001 -0.180 RESID 9 (C): H 7.993 7.993 8.106 -0.113 RESID 11 (L): HA 4.101 4.101 4.394 -0.293 RESID 11 (L): H 7.566 7.566 7.737 -0.171 RESID 12 (F): HA 4.659 4.659 4.594 0.065 RESID 12 (F): H 7.574 7.574 8.071 -0.497 RESID 13 (G): H 8.073 8.073 8.184 -0.111 RESID 14 (K): HA 4.318 4.318 4.528 -0.210 RESID 14 (K): H 7.928 7.928 7.943 -0.015 RESID 15 (G): H 8.273 8.273 8.214 0.059 N HA C CA CB H RESID 3 (R): ----- 0.194 ----- ----- ----- -0.562 RESID 4 (G): ----- ----- ----- ----- ----- -0.554 RESID 5 (W): ----- -0.176 ----- ----- ----- -0.581 RESID 6 (K): ----- 0.291 ----- ----- ----- 0.869 RESID 7 (R): ----- 0.105 ----- ----- ----- -0.141 RESID 8 (K): ----- 0.036 ----- ----- ----- 0.281 RESID 9 (C): ----- -0.180 ----- ----- ----- -0.113 RESID 11 (L): ----- -0.293 ----- ----- ----- -0.171 RESID 12 (F): ----- 0.065 ----- ----- ----- -0.497 RESID 13 (G): ----- ----- ----- ----- ----- -0.111 RESID 14 (K): ----- -0.210 ----- ----- ----- -0.015 RESID 15 (G): ----- ----- ----- ----- ----- 0.059 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 16 Average Difference: -0.034 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 13 Average Difference: 0.147 +/- 0.406 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.950 -0.579 RESID 2 (A): H 8.345 8.345 7.753 0.592 RESID 3 (R): HA 4.201 4.201 4.349 -0.148 RESID 3 (R): H 7.844 7.844 8.316 -0.472 RESID 4 (G): H 8.022 8.022 8.537 -0.515 RESID 5 (W): HA 4.559 4.559 5.080 -0.521 RESID 5 (W): H 7.627 7.627 8.035 -0.408 RESID 6 (K): HA 4.125 4.125 3.844 0.281 RESID 6 (K): H 7.828 7.828 7.996 -0.168 RESID 7 (R): HA 4.166 4.166 4.208 -0.042 RESID 7 (R): H 7.482 7.482 7.716 -0.234 RESID 8 (K): HA 4.301 4.301 4.328 -0.027 RESID 8 (K): H 7.903 7.903 7.896 0.007 RESID 9 (C): HA 4.821 4.821 4.641 0.180 RESID 9 (C): H 7.993 7.993 8.582 -0.589 RESID 11 (L): HA 4.101 4.101 4.867 -0.766 RESID 11 (L): H 7.566 7.566 7.481 0.085 RESID 12 (F): HA 4.659 4.659 4.701 -0.042 RESID 12 (F): H 7.574 7.574 7.904 -0.330 RESID 13 (G): H 8.073 8.073 8.246 -0.173 RESID 14 (K): HA 4.318 4.318 4.502 -0.184 RESID 14 (K): H 7.928 7.928 8.126 -0.198 RESID 15 (G): H 8.273 8.273 8.341 -0.068 N HA C CA CB H RESID 3 (R): ----- -0.148 ----- ----- ----- -0.472 RESID 4 (G): ----- ----- ----- ----- ----- -0.515 RESID 5 (W): ----- -0.521 ----- ----- ----- -0.408 RESID 6 (K): ----- 0.281 ----- ----- ----- -0.168 RESID 7 (R): ----- -0.042 ----- ----- ----- -0.234 RESID 8 (K): ----- -0.027 ----- ----- ----- 0.007 RESID 9 (C): ----- 0.180 ----- ----- ----- -0.589 RESID 11 (L): ----- -0.766 ----- ----- ----- 0.085 RESID 12 (F): ----- -0.042 ----- ----- ----- -0.330 RESID 13 (G): ----- ----- ----- ----- ----- -0.173 RESID 14 (K): ----- -0.184 ----- ----- ----- -0.198 RESID 15 (G): ----- ----- ----- ----- ----- -0.068 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: 16 Average Difference: 0.097 +/- 0.317 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: 0.354 ppm Count: 13 Average Difference: 0.190 +/- 0.310 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.658 -0.287 RESID 2 (A): H 8.345 8.345 8.069 0.276 RESID 3 (R): HA 4.201 4.201 4.540 -0.339 RESID 3 (R): H 7.844 7.844 8.476 -0.632 RESID 4 (G): H 8.022 8.022 8.812 -0.790 RESID 5 (W): HA 4.559 4.559 5.097 -0.538 RESID 5 (W): H 7.627 7.627 8.056 -0.429 RESID 6 (K): HA 4.125 4.125 3.515 0.610 RESID 6 (K): H 7.828 7.828 7.220 0.608 RESID 7 (R): HA 4.166 4.166 4.119 0.047 RESID 7 (R): H 7.482 7.482 7.399 0.083 RESID 8 (K): HA 4.301 4.301 4.234 0.067 RESID 8 (K): H 7.903 7.903 7.991 -0.088 RESID 9 (C): HA 4.821 4.821 4.858 -0.037 RESID 9 (C): H 7.993 7.993 8.282 -0.289 RESID 11 (L): HA 4.101 4.101 4.488 -0.387 RESID 11 (L): H 7.566 7.566 7.626 -0.060 RESID 12 (F): HA 4.659 4.659 4.706 -0.047 RESID 12 (F): H 7.574 7.574 7.985 -0.411 RESID 13 (G): H 8.073 8.073 7.750 0.323 RESID 14 (K): HA 4.318 4.318 4.403 -0.085 RESID 14 (K): H 7.928 7.928 7.418 0.510 RESID 15 (G): H 8.273 8.273 7.444 0.829 N HA C CA CB H RESID 3 (R): ----- -0.339 ----- ----- ----- -0.632 RESID 4 (G): ----- ----- ----- ----- ----- -0.790 RESID 5 (W): ----- -0.538 ----- ----- ----- -0.429 RESID 6 (K): ----- 0.610 ----- ----- ----- 0.608 RESID 7 (R): ----- 0.047 ----- ----- ----- 0.083 RESID 8 (K): ----- 0.067 ----- ----- ----- -0.088 RESID 9 (C): ----- -0.037 ----- ----- ----- -0.289 RESID 11 (L): ----- -0.387 ----- ----- ----- -0.060 RESID 12 (F): ----- -0.047 ----- ----- ----- -0.411 RESID 13 (G): ----- ----- ----- ----- ----- 0.323 RESID 14 (K): ----- -0.085 ----- ----- ----- 0.510 RESID 15 (G): ----- ----- ----- ----- ----- 0.829 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 16 Average Difference: -0.066 +/- 0.372 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: 0.478 ppm Count: 13 Average Difference: 0.005 +/- 0.498 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.850 -0.479 RESID 2 (A): H 8.345 8.345 7.980 0.365 RESID 3 (R): HA 4.201 4.201 4.760 -0.559 RESID 3 (R): H 7.844 7.844 8.476 -0.632 RESID 4 (G): H 8.022 8.022 9.000 -0.978 RESID 5 (W): HA 4.559 4.559 4.932 -0.373 RESID 5 (W): H 7.627 7.627 8.301 -0.674 RESID 6 (K): HA 4.125 4.125 3.622 0.503 RESID 6 (K): H 7.828 7.828 7.587 0.241 RESID 7 (R): HA 4.166 4.166 4.067 0.099 RESID 7 (R): H 7.482 7.482 7.924 -0.442 RESID 8 (K): HA 4.301 4.301 4.241 0.060 RESID 8 (K): H 7.903 7.903 8.164 -0.261 RESID 9 (C): HA 4.821 4.821 4.965 -0.144 RESID 9 (C): H 7.993 7.993 8.116 -0.123 RESID 11 (L): HA 4.101 4.101 4.527 -0.426 RESID 11 (L): H 7.566 7.566 7.551 0.015 RESID 12 (F): HA 4.659 4.659 4.710 -0.051 RESID 12 (F): H 7.574 7.574 7.850 -0.276 RESID 13 (G): H 8.073 8.073 7.504 0.569 RESID 14 (K): HA 4.318 4.318 4.319 -0.001 RESID 14 (K): H 7.928 7.928 7.482 0.446 RESID 15 (G): H 8.273 8.273 7.727 0.546 N HA C CA CB H RESID 3 (R): ----- -0.559 ----- ----- ----- -0.632 RESID 4 (G): ----- ----- ----- ----- ----- -0.978 RESID 5 (W): ----- -0.373 ----- ----- ----- -0.674 RESID 6 (K): ----- 0.503 ----- ----- ----- 0.241 RESID 7 (R): ----- 0.099 ----- ----- ----- -0.442 RESID 8 (K): ----- 0.060 ----- ----- ----- -0.261 RESID 9 (C): ----- -0.144 ----- ----- ----- -0.123 RESID 11 (L): ----- -0.426 ----- ----- ----- 0.015 RESID 12 (F): ----- -0.051 ----- ----- ----- -0.276 RESID 13 (G): ----- ----- ----- ----- ----- 0.569 RESID 14 (K): ----- -0.001 ----- ----- ----- 0.446 RESID 15 (G): ----- ----- ----- ----- ----- 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: 0.323 ppm Count: 16 Average Difference: -0.021 +/- 0.333 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: 0.494 ppm Count: 13 Average Difference: 0.092 +/- 0.505 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.908 -0.537 RESID 2 (A): H 8.345 8.345 8.052 0.293 RESID 3 (R): HA 4.201 4.201 4.650 -0.449 RESID 3 (R): H 7.844 7.844 8.327 -0.483 RESID 4 (G): H 8.022 8.022 8.864 -0.842 RESID 5 (W): HA 4.559 4.559 5.054 -0.495 RESID 5 (W): H 7.627 7.627 8.279 -0.652 RESID 6 (K): HA 4.125 4.125 3.573 0.552 RESID 6 (K): H 7.828 7.828 7.119 0.709 RESID 7 (R): HA 4.166 4.166 4.104 0.062 RESID 7 (R): H 7.482 7.482 7.630 -0.148 RESID 8 (K): HA 4.301 4.301 4.271 0.030 RESID 8 (K): H 7.903 7.903 7.972 -0.069 RESID 9 (C): HA 4.821 4.821 4.940 -0.119 RESID 9 (C): H 7.993 7.993 8.605 -0.612 RESID 11 (L): HA 4.101 4.101 4.337 -0.236 RESID 11 (L): H 7.566 7.566 7.586 -0.020 RESID 12 (F): HA 4.659 4.659 4.590 0.069 RESID 12 (F): H 7.574 7.574 7.772 -0.198 RESID 13 (G): H 8.073 8.073 8.234 -0.161 RESID 14 (K): HA 4.318 4.318 4.476 -0.158 RESID 14 (K): H 7.928 7.928 7.814 0.115 RESID 15 (G): H 8.273 8.273 8.290 -0.017 N HA C CA CB H RESID 3 (R): ----- -0.449 ----- ----- ----- -0.483 RESID 4 (G): ----- ----- ----- ----- ----- -0.842 RESID 5 (W): ----- -0.495 ----- ----- ----- -0.652 RESID 6 (K): ----- 0.552 ----- ----- ----- 0.709 RESID 7 (R): ----- 0.062 ----- ----- ----- -0.148 RESID 8 (K): ----- 0.030 ----- ----- ----- -0.069 RESID 9 (C): ----- -0.119 ----- ----- ----- -0.612 RESID 11 (L): ----- -0.236 ----- ----- ----- -0.020 RESID 12 (F): ----- 0.069 ----- ----- ----- -0.198 RESID 13 (G): ----- ----- ----- ----- ----- -0.161 RESID 14 (K): ----- -0.158 ----- ----- ----- 0.115 RESID 15 (G): ----- ----- ----- ----- ----- -0.017 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: 16 Average Difference: 0.000 +/- 0.318 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: 13 Average Difference: 0.160 +/- 0.418 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.828 -0.457 RESID 2 (A): H 8.345 8.345 8.162 0.183 RESID 3 (R): HA 4.201 4.201 4.693 -0.492 RESID 3 (R): H 7.844 7.844 8.341 -0.497 RESID 4 (G): H 8.022 8.022 9.021 -0.999 RESID 5 (W): HA 4.559 4.559 5.067 -0.508 RESID 5 (W): H 7.627 7.627 8.288 -0.661 RESID 6 (K): HA 4.125 4.125 3.539 0.586 RESID 6 (K): H 7.828 7.828 7.043 0.785 RESID 7 (R): HA 4.166 4.166 4.111 0.055 RESID 7 (R): H 7.482 7.482 7.491 -0.009 RESID 8 (K): HA 4.301 4.301 4.257 0.044 RESID 8 (K): H 7.903 7.903 7.939 -0.036 RESID 9 (C): HA 4.821 4.821 4.825 -0.004 RESID 9 (C): H 7.993 7.993 8.258 -0.265 RESID 11 (L): HA 4.101 4.101 4.479 -0.378 RESID 11 (L): H 7.566 7.566 7.639 -0.073 RESID 12 (F): HA 4.659 4.659 4.743 -0.084 RESID 12 (F): H 7.574 7.574 7.836 -0.262 RESID 13 (G): H 8.073 8.073 7.560 0.513 RESID 14 (K): HA 4.318 4.318 4.341 -0.023 RESID 14 (K): H 7.928 7.928 7.423 0.505 RESID 15 (G): H 8.273 8.273 7.498 0.775 N HA C CA CB H RESID 3 (R): ----- -0.492 ----- ----- ----- -0.497 RESID 4 (G): ----- ----- ----- ----- ----- -0.999 RESID 5 (W): ----- -0.508 ----- ----- ----- -0.661 RESID 6 (K): ----- 0.586 ----- ----- ----- 0.785 RESID 7 (R): ----- 0.055 ----- ----- ----- -0.009 RESID 8 (K): ----- 0.044 ----- ----- ----- -0.036 RESID 9 (C): ----- -0.004 ----- ----- ----- -0.265 RESID 11 (L): ----- -0.378 ----- ----- ----- -0.073 RESID 12 (F): ----- -0.084 ----- ----- ----- -0.262 RESID 13 (G): ----- ----- ----- ----- ----- 0.513 RESID 14 (K): ----- -0.023 ----- ----- ----- 0.505 RESID 15 (G): ----- ----- ----- ----- ----- 0.775 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 16 Average Difference: -0.079 +/- 0.428 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: 0.526 ppm Count: 13 Average Difference: 0.003 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.534 -0.163 RESID 2 (A): H 8.345 8.345 8.567 -0.222 RESID 3 (R): HA 4.201 4.201 4.388 -0.187 RESID 3 (R): H 7.844 7.844 7.851 -0.007 RESID 4 (G): H 8.022 8.022 8.818 -0.796 RESID 5 (W): HA 4.559 4.559 5.109 -0.550 RESID 5 (W): H 7.627 7.627 8.216 -0.589 RESID 6 (K): HA 4.125 4.125 3.825 0.300 RESID 6 (K): H 7.828 7.828 8.252 -0.424 RESID 7 (R): HA 4.166 4.166 4.208 -0.042 RESID 7 (R): H 7.482 7.482 7.582 -0.100 RESID 8 (K): HA 4.301 4.301 4.260 0.041 RESID 8 (K): H 7.903 7.903 7.969 -0.066 RESID 9 (C): HA 4.821 4.821 4.554 0.267 RESID 9 (C): H 7.993 7.993 8.205 -0.212 RESID 11 (L): HA 4.101 4.101 4.933 -0.832 RESID 11 (L): H 7.566 7.566 7.649 -0.083 RESID 12 (F): HA 4.659 4.659 4.718 -0.059 RESID 12 (F): H 7.574 7.574 8.127 -0.553 RESID 13 (G): H 8.073 8.073 8.109 -0.036 RESID 14 (K): HA 4.318 4.318 4.122 0.196 RESID 14 (K): H 7.928 7.928 7.874 0.054 RESID 15 (G): H 8.273 8.273 7.487 0.786 N HA C CA CB H RESID 3 (R): ----- -0.187 ----- ----- ----- -0.007 RESID 4 (G): ----- ----- ----- ----- ----- -0.796 RESID 5 (W): ----- -0.550 ----- ----- ----- -0.589 RESID 6 (K): ----- 0.300 ----- ----- ----- -0.424 RESID 7 (R): ----- -0.042 ----- ----- ----- -0.100 RESID 8 (K): ----- 0.041 ----- ----- ----- -0.066 RESID 9 (C): ----- 0.267 ----- ----- ----- -0.212 RESID 11 (L): ----- -0.832 ----- ----- ----- -0.083 RESID 12 (F): ----- -0.059 ----- ----- ----- -0.553 RESID 13 (G): ----- ----- ----- ----- ----- -0.036 RESID 14 (K): ----- 0.196 ----- ----- ----- 0.054 RESID 15 (G): ----- ----- ----- ----- ----- 0.786 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 16 Average Difference: -0.093 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 13 Average Difference: 0.173 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.767 -0.396 RESID 2 (A): H 8.345 8.345 8.402 -0.057 RESID 3 (R): HA 4.201 4.201 4.710 -0.509 RESID 3 (R): H 7.844 7.844 8.450 -0.606 RESID 4 (G): H 8.022 8.022 9.027 -1.005 RESID 5 (W): HA 4.559 4.559 5.077 -0.518 RESID 5 (W): H 7.627 7.627 8.170 -0.543 RESID 6 (K): HA 4.125 4.125 3.498 0.627 RESID 6 (K): H 7.828 7.828 7.172 0.656 RESID 7 (R): HA 4.166 4.166 4.080 0.086 RESID 7 (R): H 7.482 7.482 7.481 0.001 RESID 8 (K): HA 4.301 4.301 4.296 0.005 RESID 8 (K): H 7.903 7.903 8.060 -0.157 RESID 9 (C): HA 4.821 4.821 4.937 -0.116 RESID 9 (C): H 7.993 7.993 8.339 -0.346 RESID 11 (L): HA 4.101 4.101 4.504 -0.403 RESID 11 (L): H 7.566 7.566 7.621 -0.055 RESID 12 (F): HA 4.659 4.659 4.717 -0.058 RESID 12 (F): H 7.574 7.574 8.007 -0.433 RESID 13 (G): H 8.073 8.073 7.716 0.357 RESID 14 (K): HA 4.318 4.318 4.327 -0.009 RESID 14 (K): H 7.928 7.928 7.560 0.368 RESID 15 (G): H 8.273 8.273 7.584 0.689 N HA C CA CB H RESID 3 (R): ----- -0.509 ----- ----- ----- -0.606 RESID 4 (G): ----- ----- ----- ----- ----- -1.005 RESID 5 (W): ----- -0.518 ----- ----- ----- -0.543 RESID 6 (K): ----- 0.627 ----- ----- ----- 0.656 RESID 7 (R): ----- 0.086 ----- ----- ----- 0.001 RESID 8 (K): ----- 0.005 ----- ----- ----- -0.157 RESID 9 (C): ----- -0.116 ----- ----- ----- -0.346 RESID 11 (L): ----- -0.403 ----- ----- ----- -0.055 RESID 12 (F): ----- -0.058 ----- ----- ----- -0.433 RESID 13 (G): ----- ----- ----- ----- ----- 0.357 RESID 14 (K): ----- -0.009 ----- ----- ----- 0.368 RESID 15 (G): ----- ----- ----- ----- ----- 0.689 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 16 Average Difference: -0.060 +/- 0.411 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: 0.495 ppm Count: 13 Average Difference: 0.087 +/- 0.507 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.686 -0.315 RESID 2 (A): H 8.345 8.345 8.343 0.002 RESID 3 (R): HA 4.201 4.201 4.548 -0.347 RESID 3 (R): H 7.844 7.844 8.491 -0.647 RESID 4 (G): H 8.022 8.022 8.735 -0.713 RESID 5 (W): HA 4.559 4.559 5.125 -0.566 RESID 5 (W): H 7.627 7.627 8.014 -0.387 RESID 6 (K): HA 4.125 4.125 3.527 0.598 RESID 6 (K): H 7.828 7.828 7.352 0.476 RESID 7 (R): HA 4.166 4.166 4.087 0.079 RESID 7 (R): H 7.482 7.482 7.454 0.028 RESID 8 (K): HA 4.301 4.301 4.276 0.025 RESID 8 (K): H 7.903 7.903 8.103 -0.200 RESID 9 (C): HA 4.821 4.821 4.931 -0.110 RESID 9 (C): H 7.993 7.993 8.277 -0.284 RESID 11 (L): HA 4.101 4.101 4.504 -0.403 RESID 11 (L): H 7.566 7.566 7.664 -0.098 RESID 12 (F): HA 4.659 4.659 4.625 0.034 RESID 12 (F): H 7.574 7.574 8.046 -0.472 RESID 13 (G): H 8.073 8.073 7.875 0.198 RESID 14 (K): HA 4.318 4.318 4.209 0.109 RESID 14 (K): H 7.928 7.928 7.412 0.516 RESID 15 (G): H 8.273 8.273 7.165 1.108 N HA C CA CB H RESID 3 (R): ----- -0.347 ----- ----- ----- -0.647 RESID 4 (G): ----- ----- ----- ----- ----- -0.713 RESID 5 (W): ----- -0.566 ----- ----- ----- -0.387 RESID 6 (K): ----- 0.598 ----- ----- ----- 0.476 RESID 7 (R): ----- 0.079 ----- ----- ----- 0.028 RESID 8 (K): ----- 0.025 ----- ----- ----- -0.200 RESID 9 (C): ----- -0.110 ----- ----- ----- -0.284 RESID 11 (L): ----- -0.403 ----- ----- ----- -0.098 RESID 12 (F): ----- 0.034 ----- ----- ----- -0.472 RESID 13 (G): ----- ----- ----- ----- ----- 0.198 RESID 14 (K): ----- 0.109 ----- ----- ----- 0.516 RESID 15 (G): ----- ----- ----- ----- ----- 1.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 16 Average Difference: -0.063 +/- 0.361 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: 0.495 ppm Count: 13 Average Difference: 0.036 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 5.142 -0.771 RESID 2 (A): H 8.345 8.345 8.472 -0.127 RESID 3 (R): HA 4.201 4.201 4.102 0.099 RESID 3 (R): H 7.844 7.844 7.772 0.072 RESID 4 (G): H 8.022 8.022 8.893 -0.871 RESID 5 (W): HA 4.559 4.559 4.747 -0.188 RESID 5 (W): H 7.627 7.627 7.380 0.247 RESID 6 (K): HA 4.125 4.125 4.007 0.118 RESID 6 (K): H 7.828 7.828 8.174 -0.346 RESID 7 (R): HA 4.166 4.166 4.118 0.048 RESID 7 (R): H 7.482 7.482 7.685 -0.203 RESID 8 (K): HA 4.301 4.301 4.351 -0.050 RESID 8 (K): H 7.903 7.903 7.837 0.066 RESID 9 (C): HA 4.821 4.821 4.998 -0.177 RESID 9 (C): H 7.993 7.993 8.187 -0.194 RESID 11 (L): HA 4.101 4.101 4.482 -0.381 RESID 11 (L): H 7.566 7.566 7.509 0.057 RESID 12 (F): HA 4.659 4.659 4.608 0.051 RESID 12 (F): H 7.574 7.574 7.667 -0.093 RESID 13 (G): H 8.073 8.073 8.083 -0.010 RESID 14 (K): HA 4.318 4.318 4.227 0.091 RESID 14 (K): H 7.928 7.928 7.434 0.494 RESID 15 (G): H 8.273 8.273 7.999 0.274 N HA C CA CB H RESID 3 (R): ----- 0.099 ----- ----- ----- 0.072 RESID 4 (G): ----- ----- ----- ----- ----- -0.871 RESID 5 (W): ----- -0.188 ----- ----- ----- 0.247 RESID 6 (K): ----- 0.118 ----- ----- ----- -0.346 RESID 7 (R): ----- 0.048 ----- ----- ----- -0.203 RESID 8 (K): ----- -0.050 ----- ----- ----- 0.066 RESID 9 (C): ----- -0.177 ----- ----- ----- -0.194 RESID 11 (L): ----- -0.381 ----- ----- ----- 0.057 RESID 12 (F): ----- 0.051 ----- ----- ----- -0.093 RESID 13 (G): ----- ----- ----- ----- ----- -0.010 RESID 14 (K): ----- 0.091 ----- ----- ----- 0.494 RESID 15 (G): ----- ----- ----- ----- ----- 0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 16 Average Difference: 0.067 +/- 0.315 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: 0.325 ppm Count: 13 Average Difference: 0.049 +/- 0.335 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.796 -0.425 RESID 2 (A): H 8.345 8.345 8.453 -0.108 RESID 3 (R): HA 4.201 4.201 4.490 -0.289 RESID 3 (R): H 7.844 7.844 8.049 -0.205 RESID 4 (G): H 8.022 8.022 8.720 -0.698 RESID 5 (W): HA 4.559 4.559 4.993 -0.434 RESID 5 (W): H 7.627 7.627 8.137 -0.510 RESID 6 (K): HA 4.125 4.125 3.606 0.519 RESID 6 (K): H 7.828 7.828 7.145 0.683 RESID 7 (R): HA 4.166 4.166 4.018 0.148 RESID 7 (R): H 7.482 7.482 7.376 0.106 RESID 8 (K): HA 4.301 4.301 4.214 0.087 RESID 8 (K): H 7.903 7.903 7.743 0.160 RESID 9 (C): HA 4.821 4.821 4.943 -0.122 RESID 9 (C): H 7.993 7.993 8.144 -0.151 RESID 11 (L): HA 4.101 4.101 4.443 -0.342 RESID 11 (L): H 7.566 7.566 7.785 -0.219 RESID 12 (F): HA 4.659 4.659 4.591 0.068 RESID 12 (F): H 7.574 7.574 8.122 -0.548 RESID 13 (G): H 8.073 8.073 8.253 -0.180 RESID 14 (K): HA 4.318 4.318 4.465 -0.147 RESID 14 (K): H 7.928 7.928 7.905 0.023 RESID 15 (G): H 8.273 8.273 8.197 0.076 N HA C CA CB H RESID 3 (R): ----- -0.289 ----- ----- ----- -0.205 RESID 4 (G): ----- ----- ----- ----- ----- -0.698 RESID 5 (W): ----- -0.434 ----- ----- ----- -0.510 RESID 6 (K): ----- 0.519 ----- ----- ----- 0.683 RESID 7 (R): ----- 0.148 ----- ----- ----- 0.106 RESID 8 (K): ----- 0.087 ----- ----- ----- 0.160 RESID 9 (C): ----- -0.122 ----- ----- ----- -0.151 RESID 11 (L): ----- -0.342 ----- ----- ----- -0.219 RESID 12 (F): ----- 0.068 ----- ----- ----- -0.548 RESID 13 (G): ----- ----- ----- ----- ----- -0.180 RESID 14 (K): ----- -0.147 ----- ----- ----- 0.023 RESID 15 (G): ----- ----- ----- ----- ----- 0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 16 Average Difference: -0.028 +/- 0.294 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: 0.363 ppm Count: 13 Average Difference: 0.121 +/- 0.357 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.688 -0.317 RESID 2 (A): H 8.345 8.345 7.796 0.549 RESID 3 (R): HA 4.201 4.201 4.646 -0.445 RESID 3 (R): H 7.844 7.844 8.391 -0.547 RESID 4 (G): H 8.022 8.022 8.635 -0.613 RESID 5 (W): HA 4.559 4.559 5.143 -0.584 RESID 5 (W): H 7.627 7.627 8.161 -0.534 RESID 6 (K): HA 4.125 4.125 3.501 0.624 RESID 6 (K): H 7.828 7.828 7.047 0.781 RESID 7 (R): HA 4.166 4.166 4.082 0.084 RESID 7 (R): H 7.482 7.482 7.415 0.067 RESID 8 (K): HA 4.301 4.301 4.320 -0.019 RESID 8 (K): H 7.903 7.903 8.114 -0.211 RESID 9 (C): HA 4.821 4.821 4.910 -0.089 RESID 9 (C): H 7.993 7.993 8.516 -0.523 RESID 11 (L): HA 4.101 4.101 4.527 -0.426 RESID 11 (L): H 7.566 7.566 7.550 0.016 RESID 12 (F): HA 4.659 4.659 4.694 -0.035 RESID 12 (F): H 7.574 7.574 8.019 -0.445 RESID 13 (G): H 8.073 8.073 8.323 -0.250 RESID 14 (K): HA 4.318 4.318 4.155 0.163 RESID 14 (K): H 7.928 7.928 7.970 -0.042 RESID 15 (G): H 8.273 8.273 8.698 -0.425 N HA C CA CB H RESID 3 (R): ----- -0.445 ----- ----- ----- -0.547 RESID 4 (G): ----- ----- ----- ----- ----- -0.613 RESID 5 (W): ----- -0.584 ----- ----- ----- -0.534 RESID 6 (K): ----- 0.624 ----- ----- ----- 0.781 RESID 7 (R): ----- 0.084 ----- ----- ----- 0.067 RESID 8 (K): ----- -0.019 ----- ----- ----- -0.211 RESID 9 (C): ----- -0.089 ----- ----- ----- -0.523 RESID 11 (L): ----- -0.426 ----- ----- ----- 0.016 RESID 12 (F): ----- -0.035 ----- ----- ----- -0.445 RESID 13 (G): ----- ----- ----- ----- ----- -0.250 RESID 14 (K): ----- 0.163 ----- ----- ----- -0.042 RESID 15 (G): ----- ----- ----- ----- ----- -0.425 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 16 Average Difference: -0.003 +/- 0.332 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: 0.450 ppm Count: 13 Average Difference: 0.168 +/- 0.435 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 5.125 -0.754 RESID 2 (A): H 8.345 8.345 8.721 -0.376 RESID 3 (R): HA 4.201 4.201 4.095 0.106 RESID 3 (R): H 7.844 7.844 7.776 0.068 RESID 4 (G): H 8.022 8.022 8.907 -0.885 RESID 5 (W): HA 4.559 4.559 4.814 -0.255 RESID 5 (W): H 7.627 7.627 7.595 0.032 RESID 6 (K): HA 4.125 4.125 3.968 0.157 RESID 6 (K): H 7.828 7.828 8.150 -0.322 RESID 7 (R): HA 4.166 4.166 4.140 0.026 RESID 7 (R): H 7.482 7.482 7.720 -0.238 RESID 8 (K): HA 4.301 4.301 4.380 -0.079 RESID 8 (K): H 7.903 7.903 7.939 -0.036 RESID 9 (C): HA 4.821 4.821 4.849 -0.028 RESID 9 (C): H 7.993 7.993 8.211 -0.218 RESID 11 (L): HA 4.101 4.101 4.311 -0.210 RESID 11 (L): H 7.566 7.566 7.334 0.232 RESID 12 (F): HA 4.659 4.659 4.531 0.128 RESID 12 (F): H 7.574 7.574 7.531 0.043 RESID 13 (G): H 8.073 8.073 8.155 -0.082 RESID 14 (K): HA 4.318 4.318 4.213 0.105 RESID 14 (K): H 7.928 7.928 7.715 0.213 RESID 15 (G): H 8.273 8.273 8.278 -0.005 N HA C CA CB H RESID 3 (R): ----- 0.106 ----- ----- ----- 0.068 RESID 4 (G): ----- ----- ----- ----- ----- -0.885 RESID 5 (W): ----- -0.255 ----- ----- ----- 0.032 RESID 6 (K): ----- 0.157 ----- ----- ----- -0.322 RESID 7 (R): ----- 0.026 ----- ----- ----- -0.238 RESID 8 (K): ----- -0.079 ----- ----- ----- -0.036 RESID 9 (C): ----- -0.028 ----- ----- ----- -0.218 RESID 11 (L): ----- -0.210 ----- ----- ----- 0.232 RESID 12 (F): ----- 0.128 ----- ----- ----- 0.043 RESID 13 (G): ----- ----- ----- ----- ----- -0.082 RESID 14 (K): ----- 0.105 ----- ----- ----- 0.213 RESID 15 (G): ----- ----- ----- ----- ----- -0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 16 Average Difference: 0.056 +/- 0.307 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: 0.310 ppm Count: 13 Average Difference: 0.121 +/- 0.297 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.957 -0.586 RESID 2 (A): H 8.345 8.345 8.499 -0.154 RESID 3 (R): HA 4.201 4.201 4.486 -0.285 RESID 3 (R): H 7.844 7.844 7.891 -0.047 RESID 4 (G): H 8.022 8.022 7.750 0.272 RESID 5 (W): HA 4.559 4.559 4.573 -0.014 RESID 5 (W): H 7.627 7.627 7.922 -0.295 RESID 6 (K): HA 4.125 4.125 4.099 0.026 RESID 6 (K): H 7.828 7.828 8.293 -0.465 RESID 7 (R): HA 4.166 4.166 4.121 0.045 RESID 7 (R): H 7.482 7.482 7.632 -0.150 RESID 8 (K): HA 4.301 4.301 4.314 -0.013 RESID 8 (K): H 7.903 7.903 8.197 -0.294 RESID 9 (C): HA 4.821 4.821 4.757 0.064 RESID 9 (C): H 7.993 7.993 8.188 -0.195 RESID 11 (L): HA 4.101 4.101 4.205 -0.104 RESID 11 (L): H 7.566 7.566 7.227 0.339 RESID 12 (F): HA 4.659 4.659 4.610 0.049 RESID 12 (F): H 7.574 7.574 7.435 0.139 RESID 13 (G): H 8.073 8.073 7.328 0.745 RESID 14 (K): HA 4.318 4.318 4.252 0.066 RESID 14 (K): H 7.928 7.928 8.059 -0.131 RESID 15 (G): H 8.273 8.273 7.970 0.303 N HA C CA CB H RESID 3 (R): ----- -0.285 ----- ----- ----- -0.047 RESID 4 (G): ----- ----- ----- ----- ----- 0.272 RESID 5 (W): ----- -0.014 ----- ----- ----- -0.295 RESID 6 (K): ----- 0.026 ----- ----- ----- -0.465 RESID 7 (R): ----- 0.045 ----- ----- ----- -0.150 RESID 8 (K): ----- -0.013 ----- ----- ----- -0.294 RESID 9 (C): ----- 0.064 ----- ----- ----- -0.195 RESID 11 (L): ----- -0.104 ----- ----- ----- 0.339 RESID 12 (F): ----- 0.049 ----- ----- ----- 0.139 RESID 13 (G): ----- ----- ----- ----- ----- 0.745 RESID 14 (K): ----- 0.066 ----- ----- ----- -0.131 RESID 15 (G): ----- ----- ----- ----- ----- 0.303 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 16 Average Difference: 0.052 +/- 0.188 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: 0.322 ppm Count: 13 Average Difference: -0.005 +/- 0.335 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 5.042 -0.671 RESID 2 (A): H 8.345 8.345 8.047 0.298 RESID 3 (R): HA 4.201 4.201 4.423 -0.222 RESID 3 (R): H 7.844 7.844 8.363 -0.519 RESID 4 (G): H 8.022 8.022 8.993 -0.971 RESID 5 (W): HA 4.559 4.559 4.580 -0.021 RESID 5 (W): H 7.627 7.627 8.150 -0.523 RESID 6 (K): HA 4.125 4.125 4.245 -0.120 RESID 6 (K): H 7.828 7.828 8.207 -0.379 RESID 7 (R): HA 4.166 4.166 4.232 -0.066 RESID 7 (R): H 7.482 7.482 7.664 -0.182 RESID 8 (K): HA 4.301 4.301 4.208 0.093 RESID 8 (K): H 7.903 7.903 8.016 -0.113 RESID 9 (C): HA 4.821 4.821 4.651 0.170 RESID 9 (C): H 7.993 7.993 7.566 0.427 RESID 11 (L): HA 4.101 4.101 4.301 -0.200 RESID 11 (L): H 7.566 7.566 7.219 0.347 RESID 12 (F): HA 4.659 4.659 4.563 0.096 RESID 12 (F): H 7.574 7.574 7.526 0.048 RESID 13 (G): H 8.073 8.073 7.470 0.603 RESID 14 (K): HA 4.318 4.318 4.489 -0.171 RESID 14 (K): H 7.928 7.928 7.815 0.113 RESID 15 (G): H 8.273 8.273 7.871 0.402 N HA C CA CB H RESID 3 (R): ----- -0.222 ----- ----- ----- -0.519 RESID 4 (G): ----- ----- ----- ----- ----- -0.971 RESID 5 (W): ----- -0.021 ----- ----- ----- -0.523 RESID 6 (K): ----- -0.120 ----- ----- ----- -0.379 RESID 7 (R): ----- -0.066 ----- ----- ----- -0.182 RESID 8 (K): ----- 0.093 ----- ----- ----- -0.113 RESID 9 (C): ----- 0.170 ----- ----- ----- 0.427 RESID 11 (L): ----- -0.200 ----- ----- ----- 0.347 RESID 12 (F): ----- 0.096 ----- ----- ----- 0.048 RESID 13 (G): ----- ----- ----- ----- ----- 0.603 RESID 14 (K): ----- -0.171 ----- ----- ----- 0.113 RESID 15 (G): ----- ----- ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 16 Average Difference: 0.103 +/- 0.202 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: 13 Average Difference: 0.034 +/- 0.465 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 5.055 -0.684 RESID 2 (A): H 8.345 8.345 8.345 -0.000 RESID 3 (R): HA 4.201 4.201 4.420 -0.219 RESID 3 (R): H 7.844 7.844 8.500 -0.656 RESID 4 (G): H 8.022 8.022 9.008 -0.986 RESID 5 (W): HA 4.559 4.559 4.517 0.042 RESID 5 (W): H 7.627 7.627 7.853 -0.226 RESID 6 (K): HA 4.125 4.125 4.093 0.032 RESID 6 (K): H 7.828 7.828 8.277 -0.449 RESID 7 (R): HA 4.166 4.166 4.119 0.047 RESID 7 (R): H 7.482 7.482 7.560 -0.078 RESID 8 (K): HA 4.301 4.301 4.206 0.095 RESID 8 (K): H 7.903 7.903 8.149 -0.246 RESID 9 (C): HA 4.821 4.821 4.626 0.195 RESID 9 (C): H 7.993 7.993 7.856 0.137 RESID 11 (L): HA 4.101 4.101 4.215 -0.114 RESID 11 (L): H 7.566 7.566 7.296 0.270 RESID 12 (F): HA 4.659 4.659 4.544 0.115 RESID 12 (F): H 7.574 7.574 7.564 0.010 RESID 13 (G): H 8.073 8.073 7.546 0.527 RESID 14 (K): HA 4.318 4.318 4.430 -0.112 RESID 14 (K): H 7.928 7.928 7.849 0.079 RESID 15 (G): H 8.273 8.273 7.759 0.514 N HA C CA CB H RESID 3 (R): ----- -0.219 ----- ----- ----- -0.656 RESID 4 (G): ----- ----- ----- ----- ----- -0.986 RESID 5 (W): ----- 0.042 ----- ----- ----- -0.226 RESID 6 (K): ----- 0.032 ----- ----- ----- -0.449 RESID 7 (R): ----- 0.047 ----- ----- ----- -0.078 RESID 8 (K): ----- 0.095 ----- ----- ----- -0.246 RESID 9 (C): ----- 0.195 ----- ----- ----- 0.137 RESID 11 (L): ----- -0.114 ----- ----- ----- 0.270 RESID 12 (F): ----- 0.115 ----- ----- ----- 0.010 RESID 13 (G): ----- ----- ----- ----- ----- 0.527 RESID 14 (K): ----- -0.112 ----- ----- ----- 0.079 RESID 15 (G): ----- ----- ----- ----- ----- 0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 16 Average Difference: 0.050 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 13 Average Difference: 0.085 +/- 0.435 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.824 -0.453 RESID 2 (A): H 8.345 8.345 8.504 -0.159 RESID 3 (R): HA 4.201 4.201 4.514 -0.313 RESID 3 (R): H 7.844 7.844 8.102 -0.258 RESID 4 (G): H 8.022 8.022 8.680 -0.658 RESID 5 (W): HA 4.559 4.559 5.093 -0.534 RESID 5 (W): H 7.627 7.627 7.952 -0.325 RESID 6 (K): HA 4.125 4.125 3.494 0.631 RESID 6 (K): H 7.828 7.828 7.272 0.556 RESID 7 (R): HA 4.166 4.166 4.072 0.094 RESID 7 (R): H 7.482 7.482 7.418 0.064 RESID 8 (K): HA 4.301 4.301 4.324 -0.023 RESID 8 (K): H 7.903 7.903 8.099 -0.196 RESID 9 (C): HA 4.821 4.821 5.050 -0.229 RESID 9 (C): H 7.993 7.993 8.243 -0.250 RESID 11 (L): HA 4.101 4.101 4.516 -0.415 RESID 11 (L): H 7.566 7.566 7.569 -0.003 RESID 12 (F): HA 4.659 4.659 4.531 0.128 RESID 12 (F): H 7.574 7.574 7.896 -0.322 RESID 13 (G): H 8.073 8.073 8.129 -0.056 RESID 14 (K): HA 4.318 4.318 4.517 -0.199 RESID 14 (K): H 7.928 7.928 7.753 0.175 RESID 15 (G): H 8.273 8.273 8.431 -0.158 N HA C CA CB H RESID 3 (R): ----- -0.313 ----- ----- ----- -0.258 RESID 4 (G): ----- ----- ----- ----- ----- -0.658 RESID 5 (W): ----- -0.534 ----- ----- ----- -0.325 RESID 6 (K): ----- 0.631 ----- ----- ----- 0.556 RESID 7 (R): ----- 0.094 ----- ----- ----- 0.064 RESID 8 (K): ----- -0.023 ----- ----- ----- -0.196 RESID 9 (C): ----- -0.229 ----- ----- ----- -0.250 RESID 11 (L): ----- -0.415 ----- ----- ----- -0.003 RESID 12 (F): ----- 0.128 ----- ----- ----- -0.322 RESID 13 (G): ----- ----- ----- ----- ----- -0.056 RESID 14 (K): ----- -0.199 ----- ----- ----- 0.175 RESID 15 (G): ----- ----- ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 16 Average Difference: 0.053 +/- 0.315 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: 0.305 ppm Count: 13 Average Difference: 0.122 +/- 0.291 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.479 -0.108 RESID 2 (A): H 8.345 8.345 8.202 0.143 RESID 3 (R): HA 4.201 4.201 4.461 -0.260 RESID 3 (R): H 7.844 7.844 7.874 -0.030 RESID 4 (G): H 8.022 8.022 8.878 -0.856 RESID 5 (W): HA 4.559 4.559 5.217 -0.658 RESID 5 (W): H 7.627 7.627 8.079 -0.452 RESID 6 (K): HA 4.125 4.125 3.863 0.262 RESID 6 (K): H 7.828 7.828 8.287 -0.459 RESID 7 (R): HA 4.166 4.166 4.167 -0.001 RESID 7 (R): H 7.482 7.482 7.605 -0.123 RESID 8 (K): HA 4.301 4.301 4.253 0.048 RESID 8 (K): H 7.903 7.903 8.128 -0.225 RESID 9 (C): HA 4.821 4.821 4.582 0.239 RESID 9 (C): H 7.993 7.993 8.281 -0.288 RESID 11 (L): HA 4.101 4.101 5.013 -0.912 RESID 11 (L): H 7.566 7.566 7.565 0.001 RESID 12 (F): HA 4.659 4.659 4.581 0.078 RESID 12 (F): H 7.574 7.574 7.935 -0.361 RESID 13 (G): H 8.073 8.073 8.557 -0.484 RESID 14 (K): HA 4.318 4.318 4.039 0.279 RESID 14 (K): H 7.928 7.928 7.454 0.474 RESID 15 (G): H 8.273 8.273 7.710 0.563 N HA C CA CB H RESID 3 (R): ----- -0.260 ----- ----- ----- -0.030 RESID 4 (G): ----- ----- ----- ----- ----- -0.856 RESID 5 (W): ----- -0.658 ----- ----- ----- -0.452 RESID 6 (K): ----- 0.262 ----- ----- ----- -0.459 RESID 7 (R): ----- -0.001 ----- ----- ----- -0.123 RESID 8 (K): ----- 0.048 ----- ----- ----- -0.225 RESID 9 (C): ----- 0.239 ----- ----- ----- -0.288 RESID 11 (L): ----- -0.912 ----- ----- ----- 0.001 RESID 12 (F): ----- 0.078 ----- ----- ----- -0.361 RESID 13 (G): ----- ----- ----- ----- ----- -0.484 RESID 14 (K): ----- 0.279 ----- ----- ----- 0.474 RESID 15 (G): ----- ----- ----- ----- ----- 0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 16 Average Difference: -0.080 +/- 0.457 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: 0.414 ppm Count: 13 Average Difference: 0.161 +/- 0.396 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.371 4.371 4.583 -0.212 RESID 2 (A): H 8.345 8.345 8.641 -0.296 RESID 3 (R): HA 4.201 4.201 4.478 -0.277 RESID 3 (R): H 7.844 7.844 7.890 -0.046 RESID 4 (G): H 8.022 8.022 8.871 -0.849 RESID 5 (W): HA 4.559 4.559 5.249 -0.690 RESID 5 (W): H 7.627 7.627 8.122 -0.495 RESID 6 (K): HA 4.125 4.125 4.000 0.125 RESID 6 (K): H 7.828 7.828 8.344 -0.516 RESID 7 (R): HA 4.166 4.166 4.162 0.004 RESID 7 (R): H 7.482 7.482 7.624 -0.142 RESID 8 (K): HA 4.301 4.301 4.252 0.049 RESID 8 (K): H 7.903 7.903 8.076 -0.173 RESID 9 (C): HA 4.821 4.821 4.674 0.147 RESID 9 (C): H 7.993 7.993 8.293 -0.300 RESID 11 (L): HA 4.101 4.101 5.002 -0.901 RESID 11 (L): H 7.566 7.566 7.539 0.027 RESID 12 (F): HA 4.659 4.659 4.602 0.057 RESID 12 (F): H 7.574 7.574 8.016 -0.442 RESID 13 (G): H 8.073 8.073 8.718 -0.645 RESID 14 (K): HA 4.318 4.318 3.997 0.321 RESID 14 (K): H 7.928 7.928 7.390 0.538 RESID 15 (G): H 8.273 8.273 7.621 0.652 N HA C CA CB H RESID 3 (R): ----- -0.277 ----- ----- ----- -0.046 RESID 4 (G): ----- ----- ----- ----- ----- -0.849 RESID 5 (W): ----- -0.690 ----- ----- ----- -0.495 RESID 6 (K): ----- 0.125 ----- ----- ----- -0.516 RESID 7 (R): ----- 0.004 ----- ----- ----- -0.142 RESID 8 (K): ----- 0.049 ----- ----- ----- -0.173 RESID 9 (C): ----- 0.147 ----- ----- ----- -0.300 RESID 11 (L): ----- -0.901 ----- ----- ----- 0.027 RESID 12 (F): ----- 0.057 ----- ----- ----- -0.442 RESID 13 (G): ----- ----- ----- ----- ----- -0.645 RESID 14 (K): ----- 0.321 ----- ----- ----- 0.538 RESID 15 (G): ----- ----- ----- ----- ----- 0.652 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 16 Average Difference: -0.034 +/- 0.444 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: 13 Average Difference: 0.207 +/- 0.431 ppm