For BMRB entry 18102: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.036 -0.369 RESID 2 (W): H 8.611 8.611 8.840 -0.229 RESID 3 (F): HA 4.439 4.439 3.907 0.532 RESID 3 (F): H 7.906 7.906 8.106 -0.200 RESID 4 (R): HA 4.021 4.021 3.941 0.080 RESID 4 (R): H 8.009 8.009 8.339 -0.330 RESID 5 (V): HA 4.031 4.031 4.669 -0.638 RESID 5 (V): H 8.076 8.076 7.987 0.089 RESID 6 (Y): HA 4.566 4.566 4.684 -0.118 RESID 6 (Y): H 8.507 8.507 8.664 -0.157 RESID 7 (R): HA 4.292 4.292 4.315 -0.023 RESID 7 (R): H 8.331 8.331 9.054 -0.723 RESID 8 (G): H 7.784 7.784 8.920 -1.136 RESID 9 (I): HA 4.140 4.140 4.549 -0.409 RESID 9 (I): H 7.992 7.992 7.574 0.418 RESID 10 (Y): HA 4.573 4.573 4.548 0.025 RESID 10 (Y): H 8.359 8.359 8.667 -0.308 RESID 11 (R): HA 4.273 4.273 4.660 -0.387 RESID 11 (R): H 8.137 8.137 8.290 -0.153 RESID 12 (R): HA 4.227 4.227 4.708 -0.481 RESID 12 (R): H 8.329 8.329 8.863 -0.534 N HA C CA CB H RESID 3 (F): ----- 0.532 ----- ----- ----- -0.200 RESID 4 (R): ----- 0.080 ----- ----- ----- -0.330 RESID 5 (V): ----- -0.638 ----- ----- ----- 0.089 RESID 6 (Y): ----- -0.118 ----- ----- ----- -0.157 RESID 7 (R): ----- -0.023 ----- ----- ----- -0.723 RESID 8 (G): ----- ----- ----- ----- ----- -1.136 RESID 9 (I): ----- -0.409 ----- ----- ----- 0.418 RESID 10 (Y): ----- 0.025 ----- ----- ----- -0.308 RESID 11 (R): ----- -0.387 ----- ----- ----- -0.153 RESID 12 (R): ----- -0.481 ----- ----- ----- -0.534 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 12 Average Difference: 0.139 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 11 Average Difference: 0.297 +/- 0.407 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.061 -0.394 RESID 2 (W): H 8.611 8.611 8.810 -0.199 RESID 3 (F): HA 4.439 4.439 3.900 0.539 RESID 3 (F): H 7.906 7.906 8.070 -0.164 RESID 4 (R): HA 4.021 4.021 4.057 -0.036 RESID 4 (R): H 8.009 8.009 8.408 -0.399 RESID 5 (V): HA 4.031 4.031 4.642 -0.611 RESID 5 (V): H 8.076 8.076 8.084 -0.008 RESID 6 (Y): HA 4.566 4.566 4.822 -0.256 RESID 6 (Y): H 8.507 8.507 8.805 -0.298 RESID 7 (R): HA 4.292 4.292 4.039 0.253 RESID 7 (R): H 8.331 8.331 8.082 0.249 RESID 8 (G): H 7.784 7.784 8.636 -0.852 RESID 9 (I): HA 4.140 4.140 4.471 -0.331 RESID 9 (I): H 7.992 7.992 7.452 0.540 RESID 10 (Y): HA 4.573 4.573 4.498 0.075 RESID 10 (Y): H 8.359 8.359 8.599 -0.240 RESID 11 (R): HA 4.273 4.273 4.718 -0.445 RESID 11 (R): H 8.137 8.137 8.492 -0.355 RESID 12 (R): HA 4.227 4.227 4.755 -0.528 RESID 12 (R): H 8.329 8.329 8.812 -0.483 N HA C CA CB H RESID 3 (F): ----- 0.539 ----- ----- ----- -0.164 RESID 4 (R): ----- -0.036 ----- ----- ----- -0.399 RESID 5 (V): ----- -0.611 ----- ----- ----- -0.008 RESID 6 (Y): ----- -0.256 ----- ----- ----- -0.298 RESID 7 (R): ----- 0.253 ----- ----- ----- 0.249 RESID 8 (G): ----- ----- ----- ----- ----- -0.852 RESID 9 (I): ----- -0.331 ----- ----- ----- 0.540 RESID 10 (Y): ----- 0.075 ----- ----- ----- -0.240 RESID 11 (R): ----- -0.445 ----- ----- ----- -0.355 RESID 12 (R): ----- -0.528 ----- ----- ----- -0.483 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 12 Average Difference: 0.128 +/- 0.352 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: 0.406 ppm Count: 11 Average Difference: 0.201 +/- 0.370 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.047 -0.380 RESID 2 (W): H 8.611 8.611 8.885 -0.274 RESID 3 (F): HA 4.439 4.439 3.947 0.492 RESID 3 (F): H 7.906 7.906 8.023 -0.117 RESID 4 (R): HA 4.021 4.021 3.979 0.042 RESID 4 (R): H 8.009 8.009 8.370 -0.361 RESID 5 (V): HA 4.031 4.031 4.750 -0.719 RESID 5 (V): H 8.076 8.076 8.099 -0.023 RESID 6 (Y): HA 4.566 4.566 4.766 -0.200 RESID 6 (Y): H 8.507 8.507 8.612 -0.105 RESID 7 (R): HA 4.292 4.292 4.162 0.130 RESID 7 (R): H 8.331 8.331 8.968 -0.637 RESID 8 (G): H 7.784 7.784 8.668 -0.884 RESID 9 (I): HA 4.140 4.140 4.430 -0.290 RESID 9 (I): H 7.992 7.992 7.393 0.599 RESID 10 (Y): HA 4.573 4.573 4.531 0.042 RESID 10 (Y): H 8.359 8.359 8.584 -0.225 RESID 11 (R): HA 4.273 4.273 4.658 -0.385 RESID 11 (R): H 8.137 8.137 8.389 -0.252 RESID 12 (R): HA 4.227 4.227 4.756 -0.529 RESID 12 (R): H 8.329 8.329 8.882 -0.553 N HA C CA CB H RESID 3 (F): ----- 0.492 ----- ----- ----- -0.117 RESID 4 (R): ----- 0.042 ----- ----- ----- -0.361 RESID 5 (V): ----- -0.719 ----- ----- ----- -0.023 RESID 6 (Y): ----- -0.200 ----- ----- ----- -0.105 RESID 7 (R): ----- 0.130 ----- ----- ----- -0.637 RESID 8 (G): ----- ----- ----- ----- ----- -0.884 RESID 9 (I): ----- -0.290 ----- ----- ----- 0.599 RESID 10 (Y): ----- 0.042 ----- ----- ----- -0.225 RESID 11 (R): ----- -0.385 ----- ----- ----- -0.252 RESID 12 (R): ----- -0.529 ----- ----- ----- -0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 12 Average Difference: 0.123 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 11 Average Difference: 0.258 +/- 0.383 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.004 -0.337 RESID 2 (W): H 8.611 8.611 8.888 -0.277 RESID 3 (F): HA 4.439 4.439 3.876 0.563 RESID 3 (F): H 7.906 7.906 8.039 -0.133 RESID 4 (R): HA 4.021 4.021 4.070 -0.049 RESID 4 (R): H 8.009 8.009 8.402 -0.393 RESID 5 (V): HA 4.031 4.031 4.645 -0.614 RESID 5 (V): H 8.076 8.076 7.972 0.104 RESID 6 (Y): HA 4.566 4.566 4.815 -0.249 RESID 6 (Y): H 8.507 8.507 8.770 -0.263 RESID 7 (R): HA 4.292 4.292 4.027 0.265 RESID 7 (R): H 8.331 8.331 8.331 -0.000 RESID 8 (G): H 7.784 7.784 8.624 -0.840 RESID 9 (I): HA 4.140 4.140 4.459 -0.319 RESID 9 (I): H 7.992 7.992 7.533 0.459 RESID 10 (Y): HA 4.573 4.573 4.592 -0.019 RESID 10 (Y): H 8.359 8.359 8.694 -0.335 RESID 11 (R): HA 4.273 4.273 4.703 -0.430 RESID 11 (R): H 8.137 8.137 8.559 -0.422 RESID 12 (R): HA 4.227 4.227 4.804 -0.577 RESID 12 (R): H 8.329 8.329 8.820 -0.491 N HA C CA CB H RESID 3 (F): ----- 0.563 ----- ----- ----- -0.133 RESID 4 (R): ----- -0.049 ----- ----- ----- -0.393 RESID 5 (V): ----- -0.614 ----- ----- ----- 0.104 RESID 6 (Y): ----- -0.249 ----- ----- ----- -0.263 RESID 7 (R): ----- 0.265 ----- ----- ----- -0.000 RESID 8 (G): ----- ----- ----- ----- ----- -0.840 RESID 9 (I): ----- -0.319 ----- ----- ----- 0.459 RESID 10 (Y): ----- -0.019 ----- ----- ----- -0.335 RESID 11 (R): ----- -0.430 ----- ----- ----- -0.422 RESID 12 (R): ----- -0.577 ----- ----- ----- -0.491 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 12 Average Difference: 0.130 +/- 0.354 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: 11 Average Difference: 0.236 +/- 0.341 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.035 -0.368 RESID 2 (W): H 8.611 8.611 8.907 -0.296 RESID 3 (F): HA 4.439 4.439 3.889 0.550 RESID 3 (F): H 7.906 7.906 8.072 -0.166 RESID 4 (R): HA 4.021 4.021 3.996 0.025 RESID 4 (R): H 8.009 8.009 8.427 -0.418 RESID 5 (V): HA 4.031 4.031 4.594 -0.563 RESID 5 (V): H 8.076 8.076 8.126 -0.050 RESID 6 (Y): HA 4.566 4.566 4.710 -0.144 RESID 6 (Y): H 8.507 8.507 8.588 -0.081 RESID 7 (R): HA 4.292 4.292 4.133 0.159 RESID 7 (R): H 8.331 8.331 8.995 -0.664 RESID 8 (G): H 7.784 7.784 8.623 -0.839 RESID 9 (I): HA 4.140 4.140 4.406 -0.266 RESID 9 (I): H 7.992 7.992 7.439 0.553 RESID 10 (Y): HA 4.573 4.573 4.550 0.023 RESID 10 (Y): H 8.359 8.359 8.553 -0.194 RESID 11 (R): HA 4.273 4.273 4.709 -0.436 RESID 11 (R): H 8.137 8.137 8.572 -0.435 RESID 12 (R): HA 4.227 4.227 4.789 -0.562 RESID 12 (R): H 8.329 8.329 8.844 -0.515 N HA C CA CB H RESID 3 (F): ----- 0.550 ----- ----- ----- -0.166 RESID 4 (R): ----- 0.025 ----- ----- ----- -0.418 RESID 5 (V): ----- -0.563 ----- ----- ----- -0.050 RESID 6 (Y): ----- -0.144 ----- ----- ----- -0.081 RESID 7 (R): ----- 0.159 ----- ----- ----- -0.664 RESID 8 (G): ----- ----- ----- ----- ----- -0.839 RESID 9 (I): ----- -0.266 ----- ----- ----- 0.553 RESID 10 (Y): ----- 0.023 ----- ----- ----- -0.194 RESID 11 (R): ----- -0.436 ----- ----- ----- -0.435 RESID 12 (R): ----- -0.562 ----- ----- ----- -0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 12 Average Difference: 0.103 +/- 0.345 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: 0.451 ppm Count: 11 Average Difference: 0.282 +/- 0.369 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.006 -0.339 RESID 2 (W): H 8.611 8.611 8.999 -0.388 RESID 3 (F): HA 4.439 4.439 3.885 0.554 RESID 3 (F): H 7.906 7.906 8.051 -0.145 RESID 4 (R): HA 4.021 4.021 4.045 -0.024 RESID 4 (R): H 8.009 8.009 8.362 -0.353 RESID 5 (V): HA 4.031 4.031 4.654 -0.623 RESID 5 (V): H 8.076 8.076 7.904 0.172 RESID 6 (Y): HA 4.566 4.566 4.814 -0.248 RESID 6 (Y): H 8.507 8.507 8.757 -0.250 RESID 7 (R): HA 4.292 4.292 4.008 0.284 RESID 7 (R): H 8.331 8.331 8.042 0.289 RESID 8 (G): H 7.784 7.784 8.610 -0.826 RESID 9 (I): HA 4.140 4.140 4.475 -0.335 RESID 9 (I): H 7.992 7.992 7.485 0.507 RESID 10 (Y): HA 4.573 4.573 4.540 0.033 RESID 10 (Y): H 8.359 8.359 8.687 -0.328 RESID 11 (R): HA 4.273 4.273 4.660 -0.387 RESID 11 (R): H 8.137 8.137 8.356 -0.219 RESID 12 (R): HA 4.227 4.227 4.717 -0.490 RESID 12 (R): H 8.329 8.329 8.830 -0.501 N HA C CA CB H RESID 3 (F): ----- 0.554 ----- ----- ----- -0.145 RESID 4 (R): ----- -0.024 ----- ----- ----- -0.353 RESID 5 (V): ----- -0.623 ----- ----- ----- 0.172 RESID 6 (Y): ----- -0.248 ----- ----- ----- -0.250 RESID 7 (R): ----- 0.284 ----- ----- ----- 0.289 RESID 8 (G): ----- ----- ----- ----- ----- -0.826 RESID 9 (I): ----- -0.335 ----- ----- ----- 0.507 RESID 10 (Y): ----- 0.033 ----- ----- ----- -0.328 RESID 11 (R): ----- -0.387 ----- ----- ----- -0.219 RESID 12 (R): ----- -0.490 ----- ----- ----- -0.501 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 12 Average Difference: 0.117 +/- 0.345 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: 0.407 ppm Count: 11 Average Difference: 0.186 +/- 0.379 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.014 -0.347 RESID 2 (W): H 8.611 8.611 8.971 -0.360 RESID 3 (F): HA 4.439 4.439 3.904 0.535 RESID 3 (F): H 7.906 7.906 8.067 -0.161 RESID 4 (R): HA 4.021 4.021 3.994 0.027 RESID 4 (R): H 8.009 8.009 8.410 -0.401 RESID 5 (V): HA 4.031 4.031 4.617 -0.586 RESID 5 (V): H 8.076 8.076 8.097 -0.021 RESID 6 (Y): HA 4.566 4.566 4.742 -0.176 RESID 6 (Y): H 8.507 8.507 8.707 -0.200 RESID 7 (R): HA 4.292 4.292 4.143 0.149 RESID 7 (R): H 8.331 8.331 9.022 -0.691 RESID 8 (G): H 7.784 7.784 8.714 -0.930 RESID 9 (I): HA 4.140 4.140 4.441 -0.301 RESID 9 (I): H 7.992 7.992 7.432 0.560 RESID 10 (Y): HA 4.573 4.573 4.514 0.059 RESID 10 (Y): H 8.359 8.359 8.562 -0.203 RESID 11 (R): HA 4.273 4.273 4.653 -0.380 RESID 11 (R): H 8.137 8.137 8.373 -0.236 RESID 12 (R): HA 4.227 4.227 4.718 -0.491 RESID 12 (R): H 8.329 8.329 8.847 -0.518 N HA C CA CB H RESID 3 (F): ----- 0.535 ----- ----- ----- -0.161 RESID 4 (R): ----- 0.027 ----- ----- ----- -0.401 RESID 5 (V): ----- -0.586 ----- ----- ----- -0.021 RESID 6 (Y): ----- -0.176 ----- ----- ----- -0.200 RESID 7 (R): ----- 0.149 ----- ----- ----- -0.691 RESID 8 (G): ----- ----- ----- ----- ----- -0.930 RESID 9 (I): ----- -0.301 ----- ----- ----- 0.560 RESID 10 (Y): ----- 0.059 ----- ----- ----- -0.203 RESID 11 (R): ----- -0.380 ----- ----- ----- -0.236 RESID 12 (R): ----- -0.491 ----- ----- ----- -0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 12 Average Difference: 0.103 +/- 0.329 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: 0.465 ppm Count: 11 Average Difference: 0.287 +/- 0.383 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 4.993 -0.326 RESID 2 (W): H 8.611 8.611 8.872 -0.261 RESID 3 (F): HA 4.439 4.439 3.872 0.567 RESID 3 (F): H 7.906 7.906 8.032 -0.126 RESID 4 (R): HA 4.021 4.021 4.072 -0.051 RESID 4 (R): H 8.009 8.009 8.416 -0.407 RESID 5 (V): HA 4.031 4.031 4.573 -0.542 RESID 5 (V): H 8.076 8.076 8.038 0.038 RESID 6 (Y): HA 4.566 4.566 4.704 -0.138 RESID 6 (Y): H 8.507 8.507 8.606 -0.099 RESID 7 (R): HA 4.292 4.292 4.086 0.206 RESID 7 (R): H 8.331 8.331 8.359 -0.028 RESID 8 (G): H 7.784 7.784 8.625 -0.841 RESID 9 (I): HA 4.140 4.140 4.465 -0.325 RESID 9 (I): H 7.992 7.992 7.509 0.483 RESID 10 (Y): HA 4.573 4.573 4.532 0.041 RESID 10 (Y): H 8.359 8.359 8.581 -0.222 RESID 11 (R): HA 4.273 4.273 4.738 -0.465 RESID 11 (R): H 8.137 8.137 8.588 -0.451 RESID 12 (R): HA 4.227 4.227 4.804 -0.577 RESID 12 (R): H 8.329 8.329 8.811 -0.482 N HA C CA CB H RESID 3 (F): ----- 0.567 ----- ----- ----- -0.126 RESID 4 (R): ----- -0.051 ----- ----- ----- -0.407 RESID 5 (V): ----- -0.542 ----- ----- ----- 0.038 RESID 6 (Y): ----- -0.138 ----- ----- ----- -0.099 RESID 7 (R): ----- 0.206 ----- ----- ----- -0.028 RESID 8 (G): ----- ----- ----- ----- ----- -0.841 RESID 9 (I): ----- -0.325 ----- ----- ----- 0.483 RESID 10 (Y): ----- 0.041 ----- ----- ----- -0.222 RESID 11 (R): ----- -0.465 ----- ----- ----- -0.451 RESID 12 (R): ----- -0.577 ----- ----- ----- -0.482 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 12 Average Difference: 0.114 +/- 0.346 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: 0.392 ppm Count: 11 Average Difference: 0.218 +/- 0.341 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.007 -0.340 RESID 2 (W): H 8.611 8.611 8.936 -0.325 RESID 3 (F): HA 4.439 4.439 3.902 0.537 RESID 3 (F): H 7.906 7.906 8.005 -0.099 RESID 4 (R): HA 4.021 4.021 4.060 -0.039 RESID 4 (R): H 8.009 8.009 8.417 -0.408 RESID 5 (V): HA 4.031 4.031 4.619 -0.588 RESID 5 (V): H 8.076 8.076 8.191 -0.115 RESID 6 (Y): HA 4.566 4.566 4.806 -0.240 RESID 6 (Y): H 8.507 8.507 8.740 -0.233 RESID 7 (R): HA 4.292 4.292 4.067 0.225 RESID 7 (R): H 8.331 8.331 8.130 0.201 RESID 8 (G): H 7.784 7.784 8.733 -0.949 RESID 9 (I): HA 4.140 4.140 4.527 -0.387 RESID 9 (I): H 7.992 7.992 7.490 0.502 RESID 10 (Y): HA 4.573 4.573 4.493 0.080 RESID 10 (Y): H 8.359 8.359 8.663 -0.304 RESID 11 (R): HA 4.273 4.273 4.699 -0.426 RESID 11 (R): H 8.137 8.137 8.401 -0.264 RESID 12 (R): HA 4.227 4.227 4.728 -0.501 RESID 12 (R): H 8.329 8.329 8.795 -0.466 N HA C CA CB H RESID 3 (F): ----- 0.537 ----- ----- ----- -0.099 RESID 4 (R): ----- -0.039 ----- ----- ----- -0.408 RESID 5 (V): ----- -0.588 ----- ----- ----- -0.115 RESID 6 (Y): ----- -0.240 ----- ----- ----- -0.233 RESID 7 (R): ----- 0.225 ----- ----- ----- 0.201 RESID 8 (G): ----- ----- ----- ----- ----- -0.949 RESID 9 (I): ----- -0.387 ----- ----- ----- 0.502 RESID 10 (Y): ----- 0.080 ----- ----- ----- -0.304 RESID 11 (R): ----- -0.426 ----- ----- ----- -0.264 RESID 12 (R): ----- -0.501 ----- ----- ----- -0.466 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 12 Average Difference: 0.124 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 11 Average Difference: 0.224 +/- 0.370 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.006 -0.339 RESID 2 (W): H 8.611 8.611 8.873 -0.262 RESID 3 (F): HA 4.439 4.439 3.874 0.565 RESID 3 (F): H 7.906 7.906 8.034 -0.128 RESID 4 (R): HA 4.021 4.021 4.072 -0.051 RESID 4 (R): H 8.009 8.009 8.393 -0.384 RESID 5 (V): HA 4.031 4.031 4.574 -0.543 RESID 5 (V): H 8.076 8.076 8.077 -0.001 RESID 6 (Y): HA 4.566 4.566 4.750 -0.184 RESID 6 (Y): H 8.507 8.507 8.747 -0.240 RESID 7 (R): HA 4.292 4.292 4.152 0.140 RESID 7 (R): H 8.331 8.331 8.024 0.307 RESID 8 (G): H 7.784 7.784 8.705 -0.921 RESID 9 (I): HA 4.140 4.140 4.523 -0.383 RESID 9 (I): H 7.992 7.992 7.413 0.579 RESID 10 (Y): HA 4.573 4.573 4.530 0.043 RESID 10 (Y): H 8.359 8.359 8.711 -0.352 RESID 11 (R): HA 4.273 4.273 4.702 -0.429 RESID 11 (R): H 8.137 8.137 8.443 -0.306 RESID 12 (R): HA 4.227 4.227 4.769 -0.542 RESID 12 (R): H 8.329 8.329 8.857 -0.528 N HA C CA CB H RESID 3 (F): ----- 0.565 ----- ----- ----- -0.128 RESID 4 (R): ----- -0.051 ----- ----- ----- -0.384 RESID 5 (V): ----- -0.543 ----- ----- ----- -0.001 RESID 6 (Y): ----- -0.184 ----- ----- ----- -0.240 RESID 7 (R): ----- 0.140 ----- ----- ----- 0.307 RESID 8 (G): ----- ----- ----- ----- ----- -0.921 RESID 9 (I): ----- -0.383 ----- ----- ----- 0.579 RESID 10 (Y): ----- 0.043 ----- ----- ----- -0.352 RESID 11 (R): ----- -0.429 ----- ----- ----- -0.306 RESID 12 (R): ----- -0.542 ----- ----- ----- -0.528 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 12 Average Difference: 0.127 +/- 0.336 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: 11 Average Difference: 0.203 +/- 0.401 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.068 -0.401 RESID 2 (W): H 8.611 8.611 8.954 -0.343 RESID 3 (F): HA 4.439 4.439 3.885 0.554 RESID 3 (F): H 7.906 7.906 8.031 -0.125 RESID 4 (R): HA 4.021 4.021 4.075 -0.054 RESID 4 (R): H 8.009 8.009 8.442 -0.433 RESID 5 (V): HA 4.031 4.031 4.710 -0.679 RESID 5 (V): H 8.076 8.076 8.126 -0.050 RESID 6 (Y): HA 4.566 4.566 4.678 -0.112 RESID 6 (Y): H 8.507 8.507 8.631 -0.124 RESID 7 (R): HA 4.292 4.292 4.112 0.180 RESID 7 (R): H 8.331 8.331 8.001 0.330 RESID 8 (G): H 7.784 7.784 8.609 -0.825 RESID 9 (I): HA 4.140 4.140 4.334 -0.194 RESID 9 (I): H 7.992 7.992 7.334 0.658 RESID 10 (Y): HA 4.573 4.573 4.537 0.036 RESID 10 (Y): H 8.359 8.359 8.431 -0.072 RESID 11 (R): HA 4.273 4.273 4.682 -0.409 RESID 11 (R): H 8.137 8.137 8.418 -0.281 RESID 12 (R): HA 4.227 4.227 4.715 -0.488 RESID 12 (R): H 8.329 8.329 8.842 -0.513 N HA C CA CB H RESID 3 (F): ----- 0.554 ----- ----- ----- -0.125 RESID 4 (R): ----- -0.054 ----- ----- ----- -0.433 RESID 5 (V): ----- -0.679 ----- ----- ----- -0.050 RESID 6 (Y): ----- -0.112 ----- ----- ----- -0.124 RESID 7 (R): ----- 0.180 ----- ----- ----- 0.330 RESID 8 (G): ----- ----- ----- ----- ----- -0.825 RESID 9 (I): ----- -0.194 ----- ----- ----- 0.658 RESID 10 (Y): ----- 0.036 ----- ----- ----- -0.072 RESID 11 (R): ----- -0.409 ----- ----- ----- -0.281 RESID 12 (R): ----- -0.488 ----- ----- ----- -0.513 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 12 Average Difference: 0.103 +/- 0.350 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: 11 Average Difference: 0.162 +/- 0.403 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.049 -0.382 RESID 2 (W): H 8.611 8.611 9.002 -0.391 RESID 3 (F): HA 4.439 4.439 3.892 0.547 RESID 3 (F): H 7.906 7.906 8.050 -0.144 RESID 4 (R): HA 4.021 4.021 4.076 -0.055 RESID 4 (R): H 8.009 8.009 8.434 -0.425 RESID 5 (V): HA 4.031 4.031 4.604 -0.573 RESID 5 (V): H 8.076 8.076 8.032 0.044 RESID 6 (Y): HA 4.566 4.566 4.746 -0.180 RESID 6 (Y): H 8.507 8.507 8.773 -0.266 RESID 7 (R): HA 4.292 4.292 4.226 0.066 RESID 7 (R): H 8.331 8.331 8.264 0.068 RESID 8 (G): H 7.784 7.784 8.872 -1.088 RESID 9 (I): HA 4.140 4.140 4.557 -0.417 RESID 9 (I): H 7.992 7.992 7.564 0.428 RESID 10 (Y): HA 4.573 4.573 4.531 0.042 RESID 10 (Y): H 8.359 8.359 8.680 -0.321 RESID 11 (R): HA 4.273 4.273 4.663 -0.390 RESID 11 (R): H 8.137 8.137 8.250 -0.113 RESID 12 (R): HA 4.227 4.227 4.696 -0.469 RESID 12 (R): H 8.329 8.329 8.853 -0.524 N HA C CA CB H RESID 3 (F): ----- 0.547 ----- ----- ----- -0.144 RESID 4 (R): ----- -0.055 ----- ----- ----- -0.425 RESID 5 (V): ----- -0.573 ----- ----- ----- 0.044 RESID 6 (Y): ----- -0.180 ----- ----- ----- -0.266 RESID 7 (R): ----- 0.066 ----- ----- ----- 0.068 RESID 8 (G): ----- ----- ----- ----- ----- -1.088 RESID 9 (I): ----- -0.417 ----- ----- ----- 0.428 RESID 10 (Y): ----- 0.042 ----- ----- ----- -0.321 RESID 11 (R): ----- -0.390 ----- ----- ----- -0.113 RESID 12 (R): ----- -0.469 ----- ----- ----- -0.524 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 12 Average Difference: 0.145 +/- 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: 0.446 ppm Count: 11 Average Difference: 0.248 +/- 0.389 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 4.983 -0.316 RESID 2 (W): H 8.611 8.611 8.919 -0.308 RESID 3 (F): HA 4.439 4.439 3.902 0.537 RESID 3 (F): H 7.906 7.906 7.971 -0.065 RESID 4 (R): HA 4.021 4.021 4.033 -0.012 RESID 4 (R): H 8.009 8.009 8.424 -0.415 RESID 5 (V): HA 4.031 4.031 4.635 -0.604 RESID 5 (V): H 8.076 8.076 8.101 -0.025 RESID 6 (Y): HA 4.566 4.566 4.837 -0.271 RESID 6 (Y): H 8.507 8.507 8.773 -0.266 RESID 7 (R): HA 4.292 4.292 4.076 0.216 RESID 7 (R): H 8.331 8.331 8.578 -0.247 RESID 8 (G): H 7.784 7.784 8.600 -0.816 RESID 9 (I): HA 4.140 4.140 4.380 -0.240 RESID 9 (I): H 7.992 7.992 7.465 0.527 RESID 10 (Y): HA 4.573 4.573 4.613 -0.040 RESID 10 (Y): H 8.359 8.359 8.553 -0.194 RESID 11 (R): HA 4.273 4.273 4.665 -0.392 RESID 11 (R): H 8.137 8.137 8.400 -0.263 RESID 12 (R): HA 4.227 4.227 4.718 -0.491 RESID 12 (R): H 8.329 8.329 8.834 -0.505 N HA C CA CB H RESID 3 (F): ----- 0.537 ----- ----- ----- -0.065 RESID 4 (R): ----- -0.012 ----- ----- ----- -0.415 RESID 5 (V): ----- -0.604 ----- ----- ----- -0.025 RESID 6 (Y): ----- -0.271 ----- ----- ----- -0.266 RESID 7 (R): ----- 0.216 ----- ----- ----- -0.247 RESID 8 (G): ----- ----- ----- ----- ----- -0.816 RESID 9 (I): ----- -0.240 ----- ----- ----- 0.527 RESID 10 (Y): ----- -0.040 ----- ----- ----- -0.194 RESID 11 (R): ----- -0.392 ----- ----- ----- -0.263 RESID 12 (R): ----- -0.491 ----- ----- ----- -0.505 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: 12 Average Difference: 0.110 +/- 0.334 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: 0.394 ppm Count: 11 Average Difference: 0.234 +/- 0.332 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.008 -0.341 RESID 2 (W): H 8.611 8.611 8.950 -0.339 RESID 3 (F): HA 4.439 4.439 3.891 0.548 RESID 3 (F): H 7.906 7.906 8.057 -0.151 RESID 4 (R): HA 4.021 4.021 4.045 -0.024 RESID 4 (R): H 8.009 8.009 8.354 -0.345 RESID 5 (V): HA 4.031 4.031 4.612 -0.581 RESID 5 (V): H 8.076 8.076 8.109 -0.033 RESID 6 (Y): HA 4.566 4.566 4.783 -0.217 RESID 6 (Y): H 8.507 8.507 8.731 -0.224 RESID 7 (R): HA 4.292 4.292 4.022 0.270 RESID 7 (R): H 8.331 8.331 8.084 0.247 RESID 8 (G): H 7.784 7.784 8.564 -0.780 RESID 9 (I): HA 4.140 4.140 4.412 -0.272 RESID 9 (I): H 7.992 7.992 7.391 0.601 RESID 10 (Y): HA 4.573 4.573 4.519 0.054 RESID 10 (Y): H 8.359 8.359 8.632 -0.273 RESID 11 (R): HA 4.273 4.273 4.717 -0.444 RESID 11 (R): H 8.137 8.137 8.513 -0.376 RESID 12 (R): HA 4.227 4.227 4.753 -0.526 RESID 12 (R): H 8.329 8.329 8.788 -0.459 N HA C CA CB H RESID 3 (F): ----- 0.548 ----- ----- ----- -0.151 RESID 4 (R): ----- -0.024 ----- ----- ----- -0.345 RESID 5 (V): ----- -0.581 ----- ----- ----- -0.033 RESID 6 (Y): ----- -0.217 ----- ----- ----- -0.224 RESID 7 (R): ----- 0.270 ----- ----- ----- 0.247 RESID 8 (G): ----- ----- ----- ----- ----- -0.780 RESID 9 (I): ----- -0.272 ----- ----- ----- 0.601 RESID 10 (Y): ----- 0.054 ----- ----- ----- -0.273 RESID 11 (R): ----- -0.444 ----- ----- ----- -0.376 RESID 12 (R): ----- -0.526 ----- ----- ----- -0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 12 Average Difference: 0.101 +/- 0.351 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: 0.401 ppm Count: 11 Average Difference: 0.194 +/- 0.368 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.040 -0.373 RESID 2 (W): H 8.611 8.611 8.868 -0.257 RESID 3 (F): HA 4.439 4.439 3.877 0.562 RESID 3 (F): H 7.906 7.906 8.066 -0.160 RESID 4 (R): HA 4.021 4.021 3.958 0.063 RESID 4 (R): H 8.009 8.009 8.408 -0.399 RESID 5 (V): HA 4.031 4.031 4.538 -0.507 RESID 5 (V): H 8.076 8.076 8.097 -0.021 RESID 6 (Y): HA 4.566 4.566 4.672 -0.106 RESID 6 (Y): H 8.507 8.507 8.535 -0.028 RESID 7 (R): HA 4.292 4.292 4.183 0.109 RESID 7 (R): H 8.331 8.331 9.025 -0.694 RESID 8 (G): H 7.784 7.784 8.719 -0.935 RESID 9 (I): HA 4.140 4.140 4.491 -0.351 RESID 9 (I): H 7.992 7.992 7.448 0.544 RESID 10 (Y): HA 4.573 4.573 4.540 0.033 RESID 10 (Y): H 8.359 8.359 8.642 -0.283 RESID 11 (R): HA 4.273 4.273 4.725 -0.452 RESID 11 (R): H 8.137 8.137 8.539 -0.402 RESID 12 (R): HA 4.227 4.227 4.768 -0.541 RESID 12 (R): H 8.329 8.329 8.814 -0.485 N HA C CA CB H RESID 3 (F): ----- 0.562 ----- ----- ----- -0.160 RESID 4 (R): ----- 0.063 ----- ----- ----- -0.399 RESID 5 (V): ----- -0.507 ----- ----- ----- -0.021 RESID 6 (Y): ----- -0.106 ----- ----- ----- -0.028 RESID 7 (R): ----- 0.109 ----- ----- ----- -0.694 RESID 8 (G): ----- ----- ----- ----- ----- -0.935 RESID 9 (I): ----- -0.351 ----- ----- ----- 0.544 RESID 10 (Y): ----- 0.033 ----- ----- ----- -0.283 RESID 11 (R): ----- -0.452 ----- ----- ----- -0.402 RESID 12 (R): ----- -0.541 ----- ----- ----- -0.485 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 12 Average Difference: 0.108 +/- 0.338 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: 0.465 ppm Count: 11 Average Difference: 0.284 +/- 0.387 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.039 -0.372 RESID 2 (W): H 8.611 8.611 8.937 -0.326 RESID 3 (F): HA 4.439 4.439 3.896 0.543 RESID 3 (F): H 7.906 7.906 7.991 -0.085 RESID 4 (R): HA 4.021 4.021 4.065 -0.044 RESID 4 (R): H 8.009 8.009 8.436 -0.427 RESID 5 (V): HA 4.031 4.031 4.623 -0.592 RESID 5 (V): H 8.076 8.076 8.164 -0.088 RESID 6 (Y): HA 4.566 4.566 4.785 -0.219 RESID 6 (Y): H 8.507 8.507 8.706 -0.199 RESID 7 (R): HA 4.292 4.292 4.051 0.241 RESID 7 (R): H 8.331 8.331 7.918 0.413 RESID 8 (G): H 7.784 7.784 8.602 -0.818 RESID 9 (I): HA 4.140 4.140 4.405 -0.265 RESID 9 (I): H 7.992 7.992 7.366 0.626 RESID 10 (Y): HA 4.573 4.573 4.538 0.035 RESID 10 (Y): H 8.359 8.359 8.536 -0.177 RESID 11 (R): HA 4.273 4.273 4.718 -0.445 RESID 11 (R): H 8.137 8.137 8.547 -0.410 RESID 12 (R): HA 4.227 4.227 4.742 -0.515 RESID 12 (R): H 8.329 8.329 8.788 -0.459 N HA C CA CB H RESID 3 (F): ----- 0.543 ----- ----- ----- -0.085 RESID 4 (R): ----- -0.044 ----- ----- ----- -0.427 RESID 5 (V): ----- -0.592 ----- ----- ----- -0.088 RESID 6 (Y): ----- -0.219 ----- ----- ----- -0.199 RESID 7 (R): ----- 0.241 ----- ----- ----- 0.413 RESID 8 (G): ----- ----- ----- ----- ----- -0.818 RESID 9 (I): ----- -0.265 ----- ----- ----- 0.626 RESID 10 (Y): ----- 0.035 ----- ----- ----- -0.177 RESID 11 (R): ----- -0.445 ----- ----- ----- -0.410 RESID 12 (R): ----- -0.515 ----- ----- ----- -0.459 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 12 Average Difference: 0.114 +/- 0.345 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: 0.425 ppm Count: 11 Average Difference: 0.177 +/- 0.405 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 4.993 -0.326 RESID 2 (W): H 8.611 8.611 9.065 -0.454 RESID 3 (F): HA 4.439 4.439 3.893 0.546 RESID 3 (F): H 7.906 7.906 8.055 -0.149 RESID 4 (R): HA 4.021 4.021 4.077 -0.056 RESID 4 (R): H 8.009 8.009 8.433 -0.424 RESID 5 (V): HA 4.031 4.031 4.553 -0.522 RESID 5 (V): H 8.076 8.076 8.056 0.020 RESID 6 (Y): HA 4.566 4.566 4.692 -0.126 RESID 6 (Y): H 8.507 8.507 8.614 -0.107 RESID 7 (R): HA 4.292 4.292 4.133 0.159 RESID 7 (R): H 8.331 8.331 8.224 0.107 RESID 8 (G): H 7.784 7.784 8.674 -0.890 RESID 9 (I): HA 4.140 4.140 4.533 -0.393 RESID 9 (I): H 7.992 7.992 7.476 0.516 RESID 10 (Y): HA 4.573 4.573 4.529 0.044 RESID 10 (Y): H 8.359 8.359 8.700 -0.341 RESID 11 (R): HA 4.273 4.273 4.746 -0.473 RESID 11 (R): H 8.137 8.137 8.506 -0.369 RESID 12 (R): HA 4.227 4.227 4.733 -0.506 RESID 12 (R): H 8.329 8.329 8.792 -0.463 N HA C CA CB H RESID 3 (F): ----- 0.546 ----- ----- ----- -0.149 RESID 4 (R): ----- -0.056 ----- ----- ----- -0.424 RESID 5 (V): ----- -0.522 ----- ----- ----- 0.020 RESID 6 (Y): ----- -0.126 ----- ----- ----- -0.107 RESID 7 (R): ----- 0.159 ----- ----- ----- 0.107 RESID 8 (G): ----- ----- ----- ----- ----- -0.890 RESID 9 (I): ----- -0.393 ----- ----- ----- 0.516 RESID 10 (Y): ----- 0.044 ----- ----- ----- -0.341 RESID 11 (R): ----- -0.473 ----- ----- ----- -0.369 RESID 12 (R): ----- -0.506 ----- ----- ----- -0.463 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: 12 Average Difference: 0.123 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 11 Average Difference: 0.232 +/- 0.369 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 4.987 -0.320 RESID 2 (W): H 8.611 8.611 8.896 -0.285 RESID 3 (F): HA 4.439 4.439 3.850 0.589 RESID 3 (F): H 7.906 7.906 8.057 -0.151 RESID 4 (R): HA 4.021 4.021 4.052 -0.031 RESID 4 (R): H 8.009 8.009 8.456 -0.447 RESID 5 (V): HA 4.031 4.031 4.646 -0.615 RESID 5 (V): H 8.076 8.076 8.110 -0.034 RESID 6 (Y): HA 4.566 4.566 4.791 -0.225 RESID 6 (Y): H 8.507 8.507 8.699 -0.192 RESID 7 (R): HA 4.292 4.292 4.077 0.215 RESID 7 (R): H 8.331 8.331 7.901 0.430 RESID 8 (G): H 7.784 7.784 8.658 -0.874 RESID 9 (I): HA 4.140 4.140 4.495 -0.355 RESID 9 (I): H 7.992 7.992 7.445 0.547 RESID 10 (Y): HA 4.573 4.573 4.509 0.064 RESID 10 (Y): H 8.359 8.359 8.627 -0.268 RESID 11 (R): HA 4.273 4.273 4.710 -0.437 RESID 11 (R): H 8.137 8.137 8.486 -0.349 RESID 12 (R): HA 4.227 4.227 4.789 -0.562 RESID 12 (R): H 8.329 8.329 8.849 -0.520 N HA C CA CB H RESID 3 (F): ----- 0.589 ----- ----- ----- -0.151 RESID 4 (R): ----- -0.031 ----- ----- ----- -0.447 RESID 5 (V): ----- -0.615 ----- ----- ----- -0.034 RESID 6 (Y): ----- -0.225 ----- ----- ----- -0.192 RESID 7 (R): ----- 0.215 ----- ----- ----- 0.430 RESID 8 (G): ----- ----- ----- ----- ----- -0.874 RESID 9 (I): ----- -0.355 ----- ----- ----- 0.547 RESID 10 (Y): ----- 0.064 ----- ----- ----- -0.268 RESID 11 (R): ----- -0.437 ----- ----- ----- -0.349 RESID 12 (R): ----- -0.562 ----- ----- ----- -0.520 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 12 Average Difference: 0.124 +/- 0.356 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: 0.432 ppm Count: 11 Average Difference: 0.195 +/- 0.405 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 5.031 -0.364 RESID 2 (W): H 8.611 8.611 8.804 -0.193 RESID 3 (F): HA 4.439 4.439 3.889 0.550 RESID 3 (F): H 7.906 7.906 7.976 -0.070 RESID 4 (R): HA 4.021 4.021 4.048 -0.027 RESID 4 (R): H 8.009 8.009 8.435 -0.426 RESID 5 (V): HA 4.031 4.031 4.673 -0.642 RESID 5 (V): H 8.076 8.076 8.094 -0.018 RESID 6 (Y): HA 4.566 4.566 4.681 -0.115 RESID 6 (Y): H 8.507 8.507 8.616 -0.109 RESID 7 (R): HA 4.292 4.292 4.084 0.208 RESID 7 (R): H 8.331 8.331 7.931 0.400 RESID 8 (G): H 7.784 7.784 8.670 -0.886 RESID 9 (I): HA 4.140 4.140 4.532 -0.392 RESID 9 (I): H 7.992 7.992 7.460 0.532 RESID 10 (Y): HA 4.573 4.573 4.533 0.040 RESID 10 (Y): H 8.359 8.359 8.689 -0.330 RESID 11 (R): HA 4.273 4.273 4.712 -0.439 RESID 11 (R): H 8.137 8.137 8.459 -0.322 RESID 12 (R): HA 4.227 4.227 4.806 -0.579 RESID 12 (R): H 8.329 8.329 8.852 -0.523 N HA C CA CB H RESID 3 (F): ----- 0.550 ----- ----- ----- -0.070 RESID 4 (R): ----- -0.027 ----- ----- ----- -0.426 RESID 5 (V): ----- -0.642 ----- ----- ----- -0.018 RESID 6 (Y): ----- -0.115 ----- ----- ----- -0.109 RESID 7 (R): ----- 0.208 ----- ----- ----- 0.400 RESID 8 (G): ----- ----- ----- ----- ----- -0.886 RESID 9 (I): ----- -0.392 ----- ----- ----- 0.532 RESID 10 (Y): ----- 0.040 ----- ----- ----- -0.330 RESID 11 (R): ----- -0.439 ----- ----- ----- -0.322 RESID 12 (R): ----- -0.579 ----- ----- ----- -0.523 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: 12 Average Difference: 0.130 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 11 Average Difference: 0.177 +/- 0.401 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.667 4.667 4.994 -0.327 RESID 2 (W): H 8.611 8.611 8.864 -0.253 RESID 3 (F): HA 4.439 4.439 3.886 0.553 RESID 3 (F): H 7.906 7.906 8.043 -0.137 RESID 4 (R): HA 4.021 4.021 4.047 -0.026 RESID 4 (R): H 8.009 8.009 8.399 -0.390 RESID 5 (V): HA 4.031 4.031 4.606 -0.575 RESID 5 (V): H 8.076 8.076 8.186 -0.110 RESID 6 (Y): HA 4.566 4.566 4.781 -0.215 RESID 6 (Y): H 8.507 8.507 8.713 -0.206 RESID 7 (R): HA 4.292 4.292 4.012 0.280 RESID 7 (R): H 8.331 8.331 7.987 0.344 RESID 8 (G): H 7.784 7.784 8.645 -0.861 RESID 9 (I): HA 4.140 4.140 4.529 -0.389 RESID 9 (I): H 7.992 7.992 7.490 0.502 RESID 10 (Y): HA 4.573 4.573 4.533 0.040 RESID 10 (Y): H 8.359 8.359 8.691 -0.332 RESID 11 (R): HA 4.273 4.273 4.668 -0.395 RESID 11 (R): H 8.137 8.137 8.338 -0.201 RESID 12 (R): HA 4.227 4.227 4.749 -0.522 RESID 12 (R): H 8.329 8.329 8.886 -0.557 N HA C CA CB H RESID 3 (F): ----- 0.553 ----- ----- ----- -0.137 RESID 4 (R): ----- -0.026 ----- ----- ----- -0.390 RESID 5 (V): ----- -0.575 ----- ----- ----- -0.110 RESID 6 (Y): ----- -0.215 ----- ----- ----- -0.206 RESID 7 (R): ----- 0.280 ----- ----- ----- 0.344 RESID 8 (G): ----- ----- ----- ----- ----- -0.861 RESID 9 (I): ----- -0.389 ----- ----- ----- 0.502 RESID 10 (Y): ----- 0.040 ----- ----- ----- -0.332 RESID 11 (R): ----- -0.395 ----- ----- ----- -0.201 RESID 12 (R): ----- -0.522 ----- ----- ----- -0.557 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 12 Average Difference: 0.114 +/- 0.346 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: 0.411 ppm Count: 11 Average Difference: 0.200 +/- 0.377 ppm