For BMRB entry 19505: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.308 0.410 RESID 2 (L): H 8.972 8.972 8.270 0.702 RESID 3 (P): HA 4.942 4.942 4.786 0.156 RESID 4 (P): HA 4.458 4.458 4.351 0.107 RESID 5 (G): H 8.946 8.946 8.418 0.528 RESID 6 (W): HA 5.260 5.260 4.647 0.613 RESID 6 (W): H 7.628 7.628 7.756 -0.128 RESID 7 (E): HA 4.919 4.919 4.503 0.416 RESID 7 (E): H 9.730 9.730 8.627 1.103 RESID 8 (K): HA 4.564 4.564 4.350 0.214 RESID 8 (K): H 9.146 9.146 8.564 0.582 RESID 9 (R): HA 4.660 4.660 4.755 -0.095 RESID 9 (R): H 8.859 8.859 8.584 0.275 RESID 10 (C): HA 5.550 5.550 4.812 0.738 RESID 10 (C): H 8.591 8.591 8.720 -0.129 RESID 11 (F): HA 4.986 4.986 5.296 -0.310 RESID 11 (F): H 8.846 8.846 7.843 1.003 RESID 12 (Y): HA 5.493 5.493 4.562 0.931 RESID 12 (Y): H 9.388 9.388 8.766 0.622 RESID 13 (F): HA 5.858 5.858 5.540 0.318 RESID 13 (F): H 9.655 9.655 8.855 0.800 RESID 14 (N): HA 4.300 4.300 4.901 -0.601 RESID 14 (N): H 8.431 8.431 8.756 -0.325 RESID 15 (R): HA 3.870 3.870 4.132 -0.262 RESID 15 (R): H 8.375 8.375 8.078 0.297 RESID 16 (I): HA 3.890 3.890 3.891 -0.001 RESID 16 (I): H 8.284 8.284 7.685 0.599 RESID 17 (T): HA 4.245 4.245 4.450 -0.205 RESID 17 (T): H 7.680 7.680 7.753 -0.073 RESID 18 (G): H 8.291 8.291 8.123 0.168 RESID 19 (K): HA 4.315 4.315 4.413 -0.098 RESID 19 (K): H 7.176 7.176 7.740 -0.564 RESID 20 (R): HA 6.088 6.088 5.605 0.483 RESID 20 (R): H 8.614 8.614 8.350 0.264 RESID 21 (Q): HA 5.026 5.026 4.690 0.336 RESID 21 (Q): H 9.523 9.523 8.949 0.574 RESID 22 (F): HA 4.929 4.929 5.105 -0.176 RESID 22 (F): H 9.243 9.243 8.825 0.418 RESID 23 (E): HA 4.502 4.502 4.638 -0.136 RESID 23 (E): H 8.326 8.326 7.598 0.728 RESID 24 (R): HA 2.809 2.809 2.994 -0.185 RESID 24 (R): H 8.743 8.743 8.556 0.187 RESID 25 (P): HA 4.013 4.013 4.236 -0.223 RESID 26 (S): HA 4.404 4.404 3.987 0.417 RESID 26 (S): H 8.389 8.389 8.351 0.038 N HA C CA CB H RESID 3 (P): ----- 0.156 ----- ----- ----- ----- RESID 4 (P): ----- 0.107 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.528 RESID 6 (W): ----- 0.613 ----- ----- ----- -0.128 RESID 7 (E): ----- 0.416 ----- ----- ----- 1.103 RESID 8 (K): ----- 0.214 ----- ----- ----- 0.582 RESID 9 (R): ----- -0.095 ----- ----- ----- 0.275 RESID 10 (C): ----- 0.738 ----- ----- ----- -0.129 RESID 11 (F): ----- -0.310 ----- ----- ----- 1.003 RESID 12 (Y): ----- 0.931 ----- ----- ----- 0.622 RESID 13 (F): ----- 0.318 ----- ----- ----- 0.800 RESID 14 (N): ----- -0.601 ----- ----- ----- -0.325 RESID 15 (R): ----- -0.262 ----- ----- ----- 0.297 RESID 16 (I): ----- -0.001 ----- ----- ----- 0.599 RESID 17 (T): ----- -0.205 ----- ----- ----- -0.073 RESID 18 (G): ----- ----- ----- ----- ----- 0.168 RESID 19 (K): ----- -0.098 ----- ----- ----- -0.564 RESID 20 (R): ----- 0.483 ----- ----- ----- 0.264 RESID 21 (Q): ----- 0.336 ----- ----- ----- 0.574 RESID 22 (F): ----- -0.176 ----- ----- ----- 0.418 RESID 23 (E): ----- -0.136 ----- ----- ----- 0.728 RESID 24 (R): ----- -0.185 ----- ----- ----- 0.187 RESID 25 (P): ----- -0.223 ----- ----- ----- ----- RESID 26 (S): ----- 0.417 ----- ----- ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 27 Average Difference: -0.164 +/- 0.380 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: 0.544 ppm Count: 22 Average Difference: -0.349 +/- 0.428 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.757 -0.039 RESID 2 (L): H 8.972 8.972 8.799 0.173 RESID 3 (P): HA 4.942 4.942 5.056 -0.114 RESID 4 (P): HA 4.458 4.458 4.202 0.256 RESID 5 (G): H 8.946 8.946 8.596 0.350 RESID 6 (W): HA 5.260 5.260 4.566 0.694 RESID 6 (W): H 7.628 7.628 7.528 0.100 RESID 7 (E): HA 4.919 4.919 4.644 0.275 RESID 7 (E): H 9.730 9.730 8.588 1.142 RESID 8 (K): HA 4.564 4.564 4.162 0.403 RESID 8 (K): H 9.146 9.146 8.583 0.563 RESID 9 (R): HA 4.660 4.660 4.505 0.155 RESID 9 (R): H 8.859 8.859 8.362 0.497 RESID 10 (C): HA 5.550 5.550 4.606 0.944 RESID 10 (C): H 8.591 8.591 8.692 -0.101 RESID 11 (F): HA 4.986 4.986 5.014 -0.028 RESID 11 (F): H 8.846 8.846 7.737 1.109 RESID 12 (Y): HA 5.493 5.493 4.564 0.929 RESID 12 (Y): H 9.388 9.388 8.971 0.417 RESID 13 (F): HA 5.858 5.858 5.446 0.412 RESID 13 (F): H 9.655 9.655 8.902 0.753 RESID 14 (N): HA 4.300 4.300 4.928 -0.628 RESID 14 (N): H 8.431 8.431 8.826 -0.395 RESID 15 (R): HA 3.870 3.870 4.135 -0.265 RESID 15 (R): H 8.375 8.375 7.951 0.424 RESID 16 (I): HA 3.890 3.890 3.900 -0.010 RESID 16 (I): H 8.284 8.284 7.634 0.650 RESID 17 (T): HA 4.245 4.245 4.393 -0.148 RESID 17 (T): H 7.680 7.680 7.869 -0.189 RESID 18 (G): H 8.291 8.291 8.093 0.198 RESID 19 (K): HA 4.315 4.315 4.467 -0.152 RESID 19 (K): H 7.176 7.176 7.099 0.077 RESID 20 (R): HA 6.088 6.088 5.708 0.380 RESID 20 (R): H 8.614 8.614 8.473 0.141 RESID 21 (Q): HA 5.026 5.026 4.901 0.125 RESID 21 (Q): H 9.523 9.523 9.227 0.296 RESID 22 (F): HA 4.929 4.929 5.123 -0.194 RESID 22 (F): H 9.243 9.243 8.948 0.295 RESID 23 (E): HA 4.502 4.502 4.663 -0.161 RESID 23 (E): H 8.326 8.326 7.686 0.640 RESID 24 (R): HA 2.809 2.809 3.255 -0.446 RESID 24 (R): H 8.743 8.743 8.639 0.104 RESID 25 (P): HA 4.013 4.013 4.364 -0.351 RESID 26 (S): HA 4.404 4.404 4.076 0.328 RESID 26 (S): H 8.389 8.389 8.745 -0.356 N HA C CA CB H RESID 3 (P): ----- -0.114 ----- ----- ----- ----- RESID 4 (P): ----- 0.256 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.350 RESID 6 (W): ----- 0.694 ----- ----- ----- 0.100 RESID 7 (E): ----- 0.275 ----- ----- ----- 1.142 RESID 8 (K): ----- 0.403 ----- ----- ----- 0.563 RESID 9 (R): ----- 0.155 ----- ----- ----- 0.497 RESID 10 (C): ----- 0.944 ----- ----- ----- -0.101 RESID 11 (F): ----- -0.028 ----- ----- ----- 1.109 RESID 12 (Y): ----- 0.929 ----- ----- ----- 0.417 RESID 13 (F): ----- 0.412 ----- ----- ----- 0.753 RESID 14 (N): ----- -0.628 ----- ----- ----- -0.395 RESID 15 (R): ----- -0.265 ----- ----- ----- 0.424 RESID 16 (I): ----- -0.010 ----- ----- ----- 0.650 RESID 17 (T): ----- -0.148 ----- ----- ----- -0.189 RESID 18 (G): ----- ----- ----- ----- ----- 0.198 RESID 19 (K): ----- -0.152 ----- ----- ----- 0.077 RESID 20 (R): ----- 0.380 ----- ----- ----- 0.141 RESID 21 (Q): ----- 0.125 ----- ----- ----- 0.296 RESID 22 (F): ----- -0.194 ----- ----- ----- 0.295 RESID 23 (E): ----- -0.161 ----- ----- ----- 0.640 RESID 24 (R): ----- -0.446 ----- ----- ----- 0.104 RESID 25 (P): ----- -0.351 ----- ----- ----- ----- RESID 26 (S): ----- 0.328 ----- ----- ----- -0.356 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 27 Average Difference: -0.144 +/- 0.401 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: 0.504 ppm Count: 22 Average Difference: -0.313 +/- 0.404 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.714 0.004 RESID 2 (L): H 8.972 8.972 8.173 0.799 RESID 3 (P): HA 4.942 4.942 4.858 0.084 RESID 4 (P): HA 4.458 4.458 4.252 0.206 RESID 5 (G): H 8.946 8.946 8.646 0.300 RESID 6 (W): HA 5.260 5.260 4.542 0.718 RESID 6 (W): H 7.628 7.628 7.456 0.172 RESID 7 (E): HA 4.919 4.919 4.666 0.253 RESID 7 (E): H 9.730 9.730 8.827 0.903 RESID 8 (K): HA 4.564 4.564 4.074 0.490 RESID 8 (K): H 9.146 9.146 8.781 0.365 RESID 9 (R): HA 4.660 4.660 4.641 0.019 RESID 9 (R): H 8.859 8.859 8.511 0.348 RESID 10 (C): HA 5.550 5.550 4.575 0.975 RESID 10 (C): H 8.591 8.591 8.327 0.264 RESID 11 (F): HA 4.986 4.986 4.763 0.223 RESID 11 (F): H 8.846 8.846 7.813 1.033 RESID 12 (Y): HA 5.493 5.493 4.500 0.993 RESID 12 (Y): H 9.388 9.388 9.501 -0.113 RESID 13 (F): HA 5.858 5.858 5.739 0.119 RESID 13 (F): H 9.655 9.655 8.711 0.944 RESID 14 (N): HA 4.300 4.300 4.960 -0.660 RESID 14 (N): H 8.431 8.431 8.672 -0.241 RESID 15 (R): HA 3.870 3.870 4.299 -0.429 RESID 15 (R): H 8.375 8.375 8.245 0.130 RESID 16 (I): HA 3.890 3.890 3.944 -0.054 RESID 16 (I): H 8.284 8.284 7.816 0.468 RESID 17 (T): HA 4.245 4.245 4.457 -0.212 RESID 17 (T): H 7.680 7.680 7.788 -0.108 RESID 18 (G): H 8.291 8.291 7.916 0.375 RESID 19 (K): HA 4.315 4.315 4.131 0.184 RESID 19 (K): H 7.176 7.176 7.177 -0.001 RESID 20 (R): HA 6.088 6.088 5.835 0.253 RESID 20 (R): H 8.614 8.614 8.308 0.306 RESID 21 (Q): HA 5.026 5.026 4.831 0.195 RESID 21 (Q): H 9.523 9.523 9.184 0.339 RESID 22 (F): HA 4.929 4.929 5.084 -0.155 RESID 22 (F): H 9.243 9.243 9.122 0.121 RESID 23 (E): HA 4.502 4.502 4.662 -0.160 RESID 23 (E): H 8.326 8.326 8.109 0.217 RESID 24 (R): HA 2.809 2.809 3.445 -0.636 RESID 24 (R): H 8.743 8.743 8.575 0.168 RESID 25 (P): HA 4.013 4.013 4.369 -0.356 RESID 26 (S): HA 4.404 4.404 4.005 0.399 RESID 26 (S): H 8.389 8.389 8.790 -0.401 N HA C CA CB H RESID 3 (P): ----- 0.084 ----- ----- ----- ----- RESID 4 (P): ----- 0.206 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.300 RESID 6 (W): ----- 0.718 ----- ----- ----- 0.172 RESID 7 (E): ----- 0.253 ----- ----- ----- 0.903 RESID 8 (K): ----- 0.490 ----- ----- ----- 0.365 RESID 9 (R): ----- 0.019 ----- ----- ----- 0.348 RESID 10 (C): ----- 0.975 ----- ----- ----- 0.264 RESID 11 (F): ----- 0.223 ----- ----- ----- 1.033 RESID 12 (Y): ----- 0.993 ----- ----- ----- -0.113 RESID 13 (F): ----- 0.119 ----- ----- ----- 0.944 RESID 14 (N): ----- -0.660 ----- ----- ----- -0.241 RESID 15 (R): ----- -0.429 ----- ----- ----- 0.130 RESID 16 (I): ----- -0.054 ----- ----- ----- 0.468 RESID 17 (T): ----- -0.212 ----- ----- ----- -0.108 RESID 18 (G): ----- ----- ----- ----- ----- 0.375 RESID 19 (K): ----- 0.184 ----- ----- ----- -0.001 RESID 20 (R): ----- 0.253 ----- ----- ----- 0.306 RESID 21 (Q): ----- 0.195 ----- ----- ----- 0.339 RESID 22 (F): ----- -0.155 ----- ----- ----- 0.121 RESID 23 (E): ----- -0.160 ----- ----- ----- 0.217 RESID 24 (R): ----- -0.636 ----- ----- ----- 0.168 RESID 25 (P): ----- -0.356 ----- ----- ----- ----- RESID 26 (S): ----- 0.399 ----- ----- ----- -0.401 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 27 Average Difference: -0.150 +/- 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: 0.466 ppm Count: 22 Average Difference: -0.290 +/- 0.373 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.311 0.407 RESID 2 (L): H 8.972 8.972 8.092 0.880 RESID 3 (P): HA 4.942 4.942 4.654 0.288 RESID 4 (P): HA 4.458 4.458 4.158 0.300 RESID 5 (G): H 8.946 8.946 8.579 0.367 RESID 6 (W): HA 5.260 5.260 4.610 0.650 RESID 6 (W): H 7.628 7.628 7.524 0.104 RESID 7 (E): HA 4.919 4.919 4.531 0.388 RESID 7 (E): H 9.730 9.730 8.689 1.041 RESID 8 (K): HA 4.564 4.564 4.216 0.348 RESID 8 (K): H 9.146 9.146 8.572 0.574 RESID 9 (R): HA 4.660 4.660 4.650 0.010 RESID 9 (R): H 8.859 8.859 8.475 0.384 RESID 10 (C): HA 5.550 5.550 4.837 0.713 RESID 10 (C): H 8.591 8.591 8.761 -0.170 RESID 11 (F): HA 4.986 4.986 5.157 -0.171 RESID 11 (F): H 8.846 8.846 7.767 1.079 RESID 12 (Y): HA 5.493 5.493 4.536 0.957 RESID 12 (Y): H 9.388 9.388 9.411 -0.023 RESID 13 (F): HA 5.858 5.858 5.681 0.177 RESID 13 (F): H 9.655 9.655 8.780 0.875 RESID 14 (N): HA 4.300 4.300 4.946 -0.646 RESID 14 (N): H 8.431 8.431 8.673 -0.242 RESID 15 (R): HA 3.870 3.870 4.294 -0.424 RESID 15 (R): H 8.375 8.375 8.144 0.231 RESID 16 (I): HA 3.890 3.890 3.960 -0.070 RESID 16 (I): H 8.284 8.284 7.841 0.443 RESID 17 (T): HA 4.245 4.245 4.401 -0.156 RESID 17 (T): H 7.680 7.680 7.824 -0.144 RESID 18 (G): H 8.291 8.291 7.819 0.472 RESID 19 (K): HA 4.315 4.315 4.090 0.225 RESID 19 (K): H 7.176 7.176 7.249 -0.073 RESID 20 (R): HA 6.088 6.088 5.692 0.396 RESID 20 (R): H 8.614 8.614 8.234 0.380 RESID 21 (Q): HA 5.026 5.026 4.619 0.407 RESID 21 (Q): H 9.523 9.523 8.903 0.620 RESID 22 (F): HA 4.929 4.929 5.051 -0.122 RESID 22 (F): H 9.243 9.243 8.884 0.359 RESID 23 (E): HA 4.502 4.502 4.670 -0.168 RESID 23 (E): H 8.326 8.326 7.864 0.462 RESID 24 (R): HA 2.809 2.809 2.933 -0.124 RESID 24 (R): H 8.743 8.743 8.530 0.213 RESID 25 (P): HA 4.013 4.013 4.412 -0.399 RESID 26 (S): HA 4.404 4.404 3.998 0.406 RESID 26 (S): H 8.389 8.389 8.857 -0.468 N HA C CA CB H RESID 3 (P): ----- 0.288 ----- ----- ----- ----- RESID 4 (P): ----- 0.300 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.367 RESID 6 (W): ----- 0.650 ----- ----- ----- 0.104 RESID 7 (E): ----- 0.388 ----- ----- ----- 1.041 RESID 8 (K): ----- 0.348 ----- ----- ----- 0.574 RESID 9 (R): ----- 0.010 ----- ----- ----- 0.384 RESID 10 (C): ----- 0.713 ----- ----- ----- -0.170 RESID 11 (F): ----- -0.171 ----- ----- ----- 1.079 RESID 12 (Y): ----- 0.957 ----- ----- ----- -0.023 RESID 13 (F): ----- 0.177 ----- ----- ----- 0.875 RESID 14 (N): ----- -0.646 ----- ----- ----- -0.242 RESID 15 (R): ----- -0.424 ----- ----- ----- 0.231 RESID 16 (I): ----- -0.070 ----- ----- ----- 0.443 RESID 17 (T): ----- -0.156 ----- ----- ----- -0.144 RESID 18 (G): ----- ----- ----- ----- ----- 0.472 RESID 19 (K): ----- 0.225 ----- ----- ----- -0.073 RESID 20 (R): ----- 0.396 ----- ----- ----- 0.380 RESID 21 (Q): ----- 0.407 ----- ----- ----- 0.620 RESID 22 (F): ----- -0.122 ----- ----- ----- 0.359 RESID 23 (E): ----- -0.168 ----- ----- ----- 0.462 RESID 24 (R): ----- -0.124 ----- ----- ----- 0.213 RESID 25 (P): ----- -0.399 ----- ----- ----- ----- RESID 26 (S): ----- 0.406 ----- ----- ----- -0.468 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 27 Average Difference: -0.189 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 22 Average Difference: -0.335 +/- 0.418 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.318 0.400 RESID 2 (L): H 8.972 8.972 8.099 0.873 RESID 3 (P): HA 4.942 4.942 4.655 0.287 RESID 4 (P): HA 4.458 4.458 4.163 0.295 RESID 5 (G): H 8.946 8.946 8.614 0.332 RESID 6 (W): HA 5.260 5.260 4.592 0.668 RESID 6 (W): H 7.628 7.628 7.515 0.113 RESID 7 (E): HA 4.919 4.919 4.493 0.426 RESID 7 (E): H 9.730 9.730 8.487 1.243 RESID 8 (K): HA 4.564 4.564 4.232 0.332 RESID 8 (K): H 9.146 9.146 8.327 0.819 RESID 9 (R): HA 4.660 4.660 4.628 0.032 RESID 9 (R): H 8.859 8.859 8.403 0.456 RESID 10 (C): HA 5.550 5.550 4.904 0.646 RESID 10 (C): H 8.591 8.591 8.723 -0.132 RESID 11 (F): HA 4.986 4.986 5.184 -0.198 RESID 11 (F): H 8.846 8.846 8.083 0.763 RESID 12 (Y): HA 5.493 5.493 4.541 0.952 RESID 12 (Y): H 9.388 9.388 8.863 0.525 RESID 13 (F): HA 5.858 5.858 5.566 0.292 RESID 13 (F): H 9.655 9.655 8.828 0.827 RESID 14 (N): HA 4.300 4.300 4.908 -0.608 RESID 14 (N): H 8.431 8.431 8.748 -0.317 RESID 15 (R): HA 3.870 3.870 4.142 -0.272 RESID 15 (R): H 8.375 8.375 8.128 0.247 RESID 16 (I): HA 3.890 3.890 3.895 -0.005 RESID 16 (I): H 8.284 8.284 7.750 0.534 RESID 17 (T): HA 4.245 4.245 4.409 -0.164 RESID 17 (T): H 7.680 7.680 7.716 -0.036 RESID 18 (G): H 8.291 8.291 7.941 0.350 RESID 19 (K): HA 4.315 4.315 4.392 -0.077 RESID 19 (K): H 7.176 7.176 7.898 -0.722 RESID 20 (R): HA 6.088 6.088 5.616 0.472 RESID 20 (R): H 8.614 8.614 8.324 0.290 RESID 21 (Q): HA 5.026 5.026 4.700 0.326 RESID 21 (Q): H 9.523 9.523 9.002 0.521 RESID 22 (F): HA 4.929 4.929 5.113 -0.184 RESID 22 (F): H 9.243 9.243 8.788 0.455 RESID 23 (E): HA 4.502 4.502 4.693 -0.191 RESID 23 (E): H 8.326 8.326 7.607 0.719 RESID 24 (R): HA 2.809 2.809 3.207 -0.398 RESID 24 (R): H 8.743 8.743 8.654 0.089 RESID 25 (P): HA 4.013 4.013 4.318 -0.305 RESID 26 (S): HA 4.404 4.404 4.087 0.317 RESID 26 (S): H 8.389 8.389 8.707 -0.318 N HA C CA CB H RESID 3 (P): ----- 0.287 ----- ----- ----- ----- RESID 4 (P): ----- 0.295 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.332 RESID 6 (W): ----- 0.668 ----- ----- ----- 0.113 RESID 7 (E): ----- 0.426 ----- ----- ----- 1.243 RESID 8 (K): ----- 0.332 ----- ----- ----- 0.819 RESID 9 (R): ----- 0.032 ----- ----- ----- 0.456 RESID 10 (C): ----- 0.646 ----- ----- ----- -0.132 RESID 11 (F): ----- -0.198 ----- ----- ----- 0.763 RESID 12 (Y): ----- 0.952 ----- ----- ----- 0.525 RESID 13 (F): ----- 0.292 ----- ----- ----- 0.827 RESID 14 (N): ----- -0.608 ----- ----- ----- -0.317 RESID 15 (R): ----- -0.272 ----- ----- ----- 0.247 RESID 16 (I): ----- -0.005 ----- ----- ----- 0.534 RESID 17 (T): ----- -0.164 ----- ----- ----- -0.036 RESID 18 (G): ----- ----- ----- ----- ----- 0.350 RESID 19 (K): ----- -0.077 ----- ----- ----- -0.722 RESID 20 (R): ----- 0.472 ----- ----- ----- 0.290 RESID 21 (Q): ----- 0.326 ----- ----- ----- 0.521 RESID 22 (F): ----- -0.184 ----- ----- ----- 0.455 RESID 23 (E): ----- -0.191 ----- ----- ----- 0.719 RESID 24 (R): ----- -0.398 ----- ----- ----- 0.089 RESID 25 (P): ----- -0.305 ----- ----- ----- ----- RESID 26 (S): ----- 0.317 ----- ----- ----- -0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 27 Average Difference: -0.169 +/- 0.382 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: 0.570 ppm Count: 22 Average Difference: -0.347 +/- 0.463 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.309 0.409 RESID 2 (L): H 8.972 8.972 8.094 0.878 RESID 3 (P): HA 4.942 4.942 4.679 0.263 RESID 4 (P): HA 4.458 4.458 4.167 0.291 RESID 5 (G): H 8.946 8.946 8.466 0.480 RESID 6 (W): HA 5.260 5.260 4.566 0.694 RESID 6 (W): H 7.628 7.628 7.349 0.279 RESID 7 (E): HA 4.919 4.919 4.494 0.425 RESID 7 (E): H 9.730 9.730 8.660 1.070 RESID 8 (K): HA 4.564 4.564 4.088 0.476 RESID 8 (K): H 9.146 9.146 8.661 0.485 RESID 9 (R): HA 4.660 4.660 4.517 0.143 RESID 9 (R): H 8.859 8.859 8.484 0.375 RESID 10 (C): HA 5.550 5.550 4.600 0.950 RESID 10 (C): H 8.591 8.591 8.445 0.146 RESID 11 (F): HA 4.986 4.986 5.141 -0.155 RESID 11 (F): H 8.846 8.846 7.850 0.996 RESID 12 (Y): HA 5.493 5.493 4.516 0.977 RESID 12 (Y): H 9.388 9.388 9.092 0.296 RESID 13 (F): HA 5.858 5.858 5.634 0.224 RESID 13 (F): H 9.655 9.655 8.799 0.856 RESID 14 (N): HA 4.300 4.300 4.926 -0.626 RESID 14 (N): H 8.431 8.431 8.843 -0.412 RESID 15 (R): HA 3.870 3.870 4.211 -0.341 RESID 15 (R): H 8.375 8.375 8.126 0.249 RESID 16 (I): HA 3.890 3.890 3.962 -0.072 RESID 16 (I): H 8.284 8.284 7.924 0.360 RESID 17 (T): HA 4.245 4.245 4.441 -0.196 RESID 17 (T): H 7.680 7.680 8.023 -0.343 RESID 18 (G): H 8.291 8.291 7.740 0.551 RESID 19 (K): HA 4.315 4.315 4.033 0.282 RESID 19 (K): H 7.176 7.176 7.263 -0.087 RESID 20 (R): HA 6.088 6.088 5.890 0.198 RESID 20 (R): H 8.614 8.614 8.433 0.181 RESID 21 (Q): HA 5.026 5.026 4.904 0.122 RESID 21 (Q): H 9.523 9.523 9.265 0.258 RESID 22 (F): HA 4.929 4.929 5.146 -0.217 RESID 22 (F): H 9.243 9.243 8.937 0.306 RESID 23 (E): HA 4.502 4.502 4.667 -0.165 RESID 23 (E): H 8.326 8.326 7.668 0.658 RESID 24 (R): HA 2.809 2.809 3.252 -0.443 RESID 24 (R): H 8.743 8.743 8.646 0.097 RESID 25 (P): HA 4.013 4.013 4.348 -0.335 RESID 26 (S): HA 4.404 4.404 4.078 0.326 RESID 26 (S): H 8.389 8.389 8.763 -0.374 N HA C CA CB H RESID 3 (P): ----- 0.263 ----- ----- ----- ----- RESID 4 (P): ----- 0.291 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.480 RESID 6 (W): ----- 0.694 ----- ----- ----- 0.279 RESID 7 (E): ----- 0.425 ----- ----- ----- 1.070 RESID 8 (K): ----- 0.476 ----- ----- ----- 0.485 RESID 9 (R): ----- 0.143 ----- ----- ----- 0.375 RESID 10 (C): ----- 0.950 ----- ----- ----- 0.146 RESID 11 (F): ----- -0.155 ----- ----- ----- 0.996 RESID 12 (Y): ----- 0.977 ----- ----- ----- 0.296 RESID 13 (F): ----- 0.224 ----- ----- ----- 0.856 RESID 14 (N): ----- -0.626 ----- ----- ----- -0.412 RESID 15 (R): ----- -0.341 ----- ----- ----- 0.249 RESID 16 (I): ----- -0.072 ----- ----- ----- 0.360 RESID 17 (T): ----- -0.196 ----- ----- ----- -0.343 RESID 18 (G): ----- ----- ----- ----- ----- 0.551 RESID 19 (K): ----- 0.282 ----- ----- ----- -0.087 RESID 20 (R): ----- 0.198 ----- ----- ----- 0.181 RESID 21 (Q): ----- 0.122 ----- ----- ----- 0.258 RESID 22 (F): ----- -0.217 ----- ----- ----- 0.306 RESID 23 (E): ----- -0.165 ----- ----- ----- 0.658 RESID 24 (R): ----- -0.443 ----- ----- ----- 0.097 RESID 25 (P): ----- -0.335 ----- ----- ----- ----- RESID 26 (S): ----- 0.326 ----- ----- ----- -0.374 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 27 Average Difference: -0.190 +/- 0.420 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: 0.522 ppm Count: 22 Average Difference: -0.332 +/- 0.413 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.261 0.457 RESID 2 (L): H 8.972 8.972 8.252 0.720 RESID 3 (P): HA 4.942 4.942 4.775 0.167 RESID 4 (P): HA 4.458 4.458 4.300 0.158 RESID 5 (G): H 8.946 8.946 8.495 0.451 RESID 6 (W): HA 5.260 5.260 4.557 0.703 RESID 6 (W): H 7.628 7.628 7.749 -0.121 RESID 7 (E): HA 4.919 4.919 4.459 0.460 RESID 7 (E): H 9.730 9.730 8.499 1.231 RESID 8 (K): HA 4.564 4.564 4.405 0.159 RESID 8 (K): H 9.146 9.146 8.562 0.584 RESID 9 (R): HA 4.660 4.660 4.642 0.018 RESID 9 (R): H 8.859 8.859 8.527 0.332 RESID 10 (C): HA 5.550 5.550 4.830 0.720 RESID 10 (C): H 8.591 8.591 8.626 -0.035 RESID 11 (F): HA 4.986 4.986 5.155 -0.169 RESID 11 (F): H 8.846 8.846 7.990 0.856 RESID 12 (Y): HA 5.493 5.493 4.504 0.989 RESID 12 (Y): H 9.388 9.388 9.454 -0.066 RESID 13 (F): HA 5.858 5.858 5.607 0.251 RESID 13 (F): H 9.655 9.655 8.737 0.918 RESID 14 (N): HA 4.300 4.300 4.910 -0.610 RESID 14 (N): H 8.431 8.431 8.652 -0.221 RESID 15 (R): HA 3.870 3.870 4.195 -0.325 RESID 15 (R): H 8.375 8.375 8.019 0.356 RESID 16 (I): HA 3.890 3.890 3.973 -0.083 RESID 16 (I): H 8.284 8.284 7.977 0.307 RESID 17 (T): HA 4.245 4.245 4.392 -0.147 RESID 17 (T): H 7.680 7.680 7.962 -0.282 RESID 18 (G): H 8.291 8.291 7.763 0.528 RESID 19 (K): HA 4.315 4.315 3.950 0.365 RESID 19 (K): H 7.176 7.176 7.236 -0.060 RESID 20 (R): HA 6.088 6.088 5.785 0.303 RESID 20 (R): H 8.614 8.614 8.327 0.287 RESID 21 (Q): HA 5.026 5.026 4.568 0.458 RESID 21 (Q): H 9.523 9.523 8.992 0.531 RESID 22 (F): HA 4.929 4.929 5.098 -0.169 RESID 22 (F): H 9.243 9.243 8.820 0.423 RESID 23 (E): HA 4.502 4.502 4.662 -0.160 RESID 23 (E): H 8.326 8.326 8.127 0.199 RESID 24 (R): HA 2.809 2.809 3.391 -0.582 RESID 24 (R): H 8.743 8.743 8.571 0.172 RESID 25 (P): HA 4.013 4.013 4.390 -0.377 RESID 26 (S): HA 4.404 4.404 4.027 0.377 RESID 26 (S): H 8.389 8.389 8.578 -0.189 N HA C CA CB H RESID 3 (P): ----- 0.167 ----- ----- ----- ----- RESID 4 (P): ----- 0.158 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.451 RESID 6 (W): ----- 0.703 ----- ----- ----- -0.121 RESID 7 (E): ----- 0.460 ----- ----- ----- 1.231 RESID 8 (K): ----- 0.159 ----- ----- ----- 0.584 RESID 9 (R): ----- 0.018 ----- ----- ----- 0.332 RESID 10 (C): ----- 0.720 ----- ----- ----- -0.035 RESID 11 (F): ----- -0.169 ----- ----- ----- 0.856 RESID 12 (Y): ----- 0.989 ----- ----- ----- -0.066 RESID 13 (F): ----- 0.251 ----- ----- ----- 0.918 RESID 14 (N): ----- -0.610 ----- ----- ----- -0.221 RESID 15 (R): ----- -0.325 ----- ----- ----- 0.356 RESID 16 (I): ----- -0.083 ----- ----- ----- 0.307 RESID 17 (T): ----- -0.147 ----- ----- ----- -0.282 RESID 18 (G): ----- ----- ----- ----- ----- 0.528 RESID 19 (K): ----- 0.365 ----- ----- ----- -0.060 RESID 20 (R): ----- 0.303 ----- ----- ----- 0.287 RESID 21 (Q): ----- 0.458 ----- ----- ----- 0.531 RESID 22 (F): ----- -0.169 ----- ----- ----- 0.423 RESID 23 (E): ----- -0.160 ----- ----- ----- 0.199 RESID 24 (R): ----- -0.582 ----- ----- ----- 0.172 RESID 25 (P): ----- -0.377 ----- ----- ----- ----- RESID 26 (S): ----- 0.377 ----- ----- ----- -0.189 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 27 Average Difference: -0.185 +/- 0.421 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: 0.503 ppm Count: 22 Average Difference: -0.315 +/- 0.401 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.335 0.383 RESID 2 (L): H 8.972 8.972 8.201 0.771 RESID 3 (P): HA 4.942 4.942 4.777 0.165 RESID 4 (P): HA 4.458 4.458 4.342 0.116 RESID 5 (G): H 8.946 8.946 8.408 0.538 RESID 6 (W): HA 5.260 5.260 4.553 0.707 RESID 6 (W): H 7.628 7.628 7.710 -0.082 RESID 7 (E): HA 4.919 4.919 4.526 0.393 RESID 7 (E): H 9.730 9.730 8.563 1.167 RESID 8 (K): HA 4.564 4.564 4.392 0.172 RESID 8 (K): H 9.146 9.146 8.574 0.572 RESID 9 (R): HA 4.660 4.660 4.599 0.061 RESID 9 (R): H 8.859 8.859 8.418 0.441 RESID 10 (C): HA 5.550 5.550 4.853 0.697 RESID 10 (C): H 8.591 8.591 8.605 -0.014 RESID 11 (F): HA 4.986 4.986 5.211 -0.225 RESID 11 (F): H 8.846 8.846 8.158 0.688 RESID 12 (Y): HA 5.493 5.493 4.524 0.969 RESID 12 (Y): H 9.388 9.388 9.552 -0.164 RESID 13 (F): HA 5.858 5.858 5.592 0.266 RESID 13 (F): H 9.655 9.655 8.709 0.946 RESID 14 (N): HA 4.300 4.300 4.903 -0.603 RESID 14 (N): H 8.431 8.431 8.641 -0.210 RESID 15 (R): HA 3.870 3.870 4.189 -0.319 RESID 15 (R): H 8.375 8.375 8.036 0.339 RESID 16 (I): HA 3.890 3.890 3.970 -0.080 RESID 16 (I): H 8.284 8.284 7.916 0.368 RESID 17 (T): HA 4.245 4.245 4.403 -0.158 RESID 17 (T): H 7.680 7.680 7.997 -0.317 RESID 18 (G): H 8.291 8.291 7.774 0.517 RESID 19 (K): HA 4.315 4.315 3.943 0.372 RESID 19 (K): H 7.176 7.176 7.214 -0.038 RESID 20 (R): HA 6.088 6.088 5.786 0.302 RESID 20 (R): H 8.614 8.614 8.308 0.306 RESID 21 (Q): HA 5.026 5.026 4.550 0.476 RESID 21 (Q): H 9.523 9.523 8.999 0.524 RESID 22 (F): HA 4.929 4.929 5.138 -0.209 RESID 22 (F): H 9.243 9.243 8.778 0.465 RESID 23 (E): HA 4.502 4.502 4.615 -0.113 RESID 23 (E): H 8.326 8.326 8.030 0.296 RESID 24 (R): HA 2.809 2.809 3.279 -0.470 RESID 24 (R): H 8.743 8.743 8.477 0.266 RESID 25 (P): HA 4.013 4.013 4.464 -0.451 RESID 26 (S): HA 4.404 4.404 4.050 0.354 RESID 26 (S): H 8.389 8.389 8.777 -0.388 N HA C CA CB H RESID 3 (P): ----- 0.165 ----- ----- ----- ----- RESID 4 (P): ----- 0.116 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.538 RESID 6 (W): ----- 0.707 ----- ----- ----- -0.082 RESID 7 (E): ----- 0.393 ----- ----- ----- 1.167 RESID 8 (K): ----- 0.172 ----- ----- ----- 0.572 RESID 9 (R): ----- 0.061 ----- ----- ----- 0.441 RESID 10 (C): ----- 0.697 ----- ----- ----- -0.014 RESID 11 (F): ----- -0.225 ----- ----- ----- 0.688 RESID 12 (Y): ----- 0.969 ----- ----- ----- -0.164 RESID 13 (F): ----- 0.266 ----- ----- ----- 0.946 RESID 14 (N): ----- -0.603 ----- ----- ----- -0.210 RESID 15 (R): ----- -0.319 ----- ----- ----- 0.339 RESID 16 (I): ----- -0.080 ----- ----- ----- 0.368 RESID 17 (T): ----- -0.158 ----- ----- ----- -0.317 RESID 18 (G): ----- ----- ----- ----- ----- 0.517 RESID 19 (K): ----- 0.372 ----- ----- ----- -0.038 RESID 20 (R): ----- 0.302 ----- ----- ----- 0.306 RESID 21 (Q): ----- 0.476 ----- ----- ----- 0.524 RESID 22 (F): ----- -0.209 ----- ----- ----- 0.465 RESID 23 (E): ----- -0.113 ----- ----- ----- 0.296 RESID 24 (R): ----- -0.470 ----- ----- ----- 0.266 RESID 25 (P): ----- -0.451 ----- ----- ----- ----- RESID 26 (S): ----- 0.354 ----- ----- ----- -0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 27 Average Difference: -0.172 +/- 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: 0.510 ppm Count: 22 Average Difference: -0.318 +/- 0.409 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.317 0.401 RESID 2 (L): H 8.972 8.972 8.090 0.882 RESID 3 (P): HA 4.942 4.942 4.681 0.261 RESID 4 (P): HA 4.458 4.458 4.163 0.295 RESID 5 (G): H 8.946 8.946 8.758 0.188 RESID 6 (W): HA 5.260 5.260 4.550 0.710 RESID 6 (W): H 7.628 7.628 7.454 0.174 RESID 7 (E): HA 4.919 4.919 4.464 0.455 RESID 7 (E): H 9.730 9.730 8.601 1.129 RESID 8 (K): HA 4.564 4.564 4.210 0.354 RESID 8 (K): H 9.146 9.146 8.493 0.653 RESID 9 (R): HA 4.660 4.660 4.497 0.163 RESID 9 (R): H 8.859 8.859 8.246 0.613 RESID 10 (C): HA 5.550 5.550 4.851 0.699 RESID 10 (C): H 8.591 8.591 8.655 -0.064 RESID 11 (F): HA 4.986 4.986 5.191 -0.205 RESID 11 (F): H 8.846 8.846 8.186 0.660 RESID 12 (Y): HA 5.493 5.493 4.498 0.995 RESID 12 (Y): H 9.388 9.388 9.497 -0.109 RESID 13 (F): HA 5.858 5.858 5.624 0.234 RESID 13 (F): H 9.655 9.655 8.678 0.977 RESID 14 (N): HA 4.300 4.300 4.873 -0.573 RESID 14 (N): H 8.431 8.431 8.590 -0.159 RESID 15 (R): HA 3.870 3.870 4.245 -0.375 RESID 15 (R): H 8.375 8.375 8.117 0.258 RESID 16 (I): HA 3.890 3.890 3.984 -0.094 RESID 16 (I): H 8.284 8.284 7.764 0.520 RESID 17 (T): HA 4.245 4.245 4.424 -0.179 RESID 17 (T): H 7.680 7.680 8.536 -0.856 RESID 18 (G): H 8.291 8.291 7.800 0.491 RESID 19 (K): HA 4.315 4.315 4.023 0.292 RESID 19 (K): H 7.176 7.176 7.216 -0.040 RESID 20 (R): HA 6.088 6.088 5.827 0.261 RESID 20 (R): H 8.614 8.614 8.350 0.264 RESID 21 (Q): HA 5.026 5.026 4.532 0.494 RESID 21 (Q): H 9.523 9.523 9.001 0.522 RESID 22 (F): HA 4.929 4.929 5.126 -0.197 RESID 22 (F): H 9.243 9.243 8.748 0.495 RESID 23 (E): HA 4.502 4.502 4.662 -0.160 RESID 23 (E): H 8.326 8.326 8.125 0.201 RESID 24 (R): HA 2.809 2.809 3.401 -0.592 RESID 24 (R): H 8.743 8.743 8.576 0.167 RESID 25 (P): HA 4.013 4.013 4.413 -0.400 RESID 26 (S): HA 4.404 4.404 4.013 0.391 RESID 26 (S): H 8.389 8.389 8.734 -0.345 N HA C CA CB H RESID 3 (P): ----- 0.261 ----- ----- ----- ----- RESID 4 (P): ----- 0.295 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.188 RESID 6 (W): ----- 0.710 ----- ----- ----- 0.174 RESID 7 (E): ----- 0.455 ----- ----- ----- 1.129 RESID 8 (K): ----- 0.354 ----- ----- ----- 0.653 RESID 9 (R): ----- 0.163 ----- ----- ----- 0.613 RESID 10 (C): ----- 0.699 ----- ----- ----- -0.064 RESID 11 (F): ----- -0.205 ----- ----- ----- 0.660 RESID 12 (Y): ----- 0.995 ----- ----- ----- -0.109 RESID 13 (F): ----- 0.234 ----- ----- ----- 0.977 RESID 14 (N): ----- -0.573 ----- ----- ----- -0.159 RESID 15 (R): ----- -0.375 ----- ----- ----- 0.258 RESID 16 (I): ----- -0.094 ----- ----- ----- 0.520 RESID 17 (T): ----- -0.179 ----- ----- ----- -0.856 RESID 18 (G): ----- ----- ----- ----- ----- 0.491 RESID 19 (K): ----- 0.292 ----- ----- ----- -0.040 RESID 20 (R): ----- 0.261 ----- ----- ----- 0.264 RESID 21 (Q): ----- 0.494 ----- ----- ----- 0.522 RESID 22 (F): ----- -0.197 ----- ----- ----- 0.495 RESID 23 (E): ----- -0.160 ----- ----- ----- 0.201 RESID 24 (R): ----- -0.592 ----- ----- ----- 0.167 RESID 25 (P): ----- -0.400 ----- ----- ----- ----- RESID 26 (S): ----- 0.391 ----- ----- ----- -0.345 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 27 Average Difference: -0.194 +/- 0.431 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: 0.541 ppm Count: 22 Average Difference: -0.301 +/- 0.460 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.390 0.328 RESID 2 (L): H 8.972 8.972 8.474 0.498 RESID 3 (P): HA 4.942 4.942 4.779 0.163 RESID 4 (P): HA 4.458 4.458 4.303 0.155 RESID 5 (G): H 8.946 8.946 8.488 0.458 RESID 6 (W): HA 5.260 5.260 4.576 0.684 RESID 6 (W): H 7.628 7.628 7.846 -0.218 RESID 7 (E): HA 4.919 4.919 4.480 0.439 RESID 7 (E): H 9.730 9.730 8.550 1.180 RESID 8 (K): HA 4.564 4.564 4.276 0.288 RESID 8 (K): H 9.146 9.146 8.614 0.532 RESID 9 (R): HA 4.660 4.660 4.592 0.068 RESID 9 (R): H 8.859 8.859 8.354 0.505 RESID 10 (C): HA 5.550 5.550 4.893 0.657 RESID 10 (C): H 8.591 8.591 8.891 -0.300 RESID 11 (F): HA 4.986 4.986 5.182 -0.196 RESID 11 (F): H 8.846 8.846 8.214 0.632 RESID 12 (Y): HA 5.493 5.493 4.550 0.943 RESID 12 (Y): H 9.388 9.388 9.467 -0.079 RESID 13 (F): HA 5.858 5.858 5.659 0.199 RESID 13 (F): H 9.655 9.655 8.783 0.872 RESID 14 (N): HA 4.300 4.300 4.938 -0.638 RESID 14 (N): H 8.431 8.431 8.647 -0.216 RESID 15 (R): HA 3.870 3.870 4.292 -0.422 RESID 15 (R): H 8.375 8.375 8.134 0.241 RESID 16 (I): HA 3.890 3.890 3.948 -0.058 RESID 16 (I): H 8.284 8.284 7.888 0.396 RESID 17 (T): HA 4.245 4.245 4.399 -0.154 RESID 17 (T): H 7.680 7.680 7.859 -0.179 RESID 18 (G): H 8.291 8.291 7.835 0.456 RESID 19 (K): HA 4.315 4.315 4.104 0.211 RESID 19 (K): H 7.176 7.176 7.205 -0.029 RESID 20 (R): HA 6.088 6.088 5.681 0.407 RESID 20 (R): H 8.614 8.614 8.221 0.393 RESID 21 (Q): HA 5.026 5.026 4.576 0.450 RESID 21 (Q): H 9.523 9.523 8.894 0.629 RESID 22 (F): HA 4.929 4.929 5.084 -0.155 RESID 22 (F): H 9.243 9.243 8.802 0.441 RESID 23 (E): HA 4.502 4.502 4.656 -0.154 RESID 23 (E): H 8.326 8.326 7.826 0.500 RESID 24 (R): HA 2.809 2.809 2.776 0.033 RESID 24 (R): H 8.743 8.743 8.507 0.236 RESID 25 (P): HA 4.013 4.013 4.496 -0.483 RESID 26 (S): HA 4.404 4.404 4.202 0.202 RESID 26 (S): H 8.389 8.389 8.426 -0.037 N HA C CA CB H RESID 3 (P): ----- 0.163 ----- ----- ----- ----- RESID 4 (P): ----- 0.155 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.458 RESID 6 (W): ----- 0.684 ----- ----- ----- -0.218 RESID 7 (E): ----- 0.439 ----- ----- ----- 1.180 RESID 8 (K): ----- 0.288 ----- ----- ----- 0.532 RESID 9 (R): ----- 0.068 ----- ----- ----- 0.505 RESID 10 (C): ----- 0.657 ----- ----- ----- -0.300 RESID 11 (F): ----- -0.196 ----- ----- ----- 0.632 RESID 12 (Y): ----- 0.943 ----- ----- ----- -0.079 RESID 13 (F): ----- 0.199 ----- ----- ----- 0.872 RESID 14 (N): ----- -0.638 ----- ----- ----- -0.216 RESID 15 (R): ----- -0.422 ----- ----- ----- 0.241 RESID 16 (I): ----- -0.058 ----- ----- ----- 0.396 RESID 17 (T): ----- -0.154 ----- ----- ----- -0.179 RESID 18 (G): ----- ----- ----- ----- ----- 0.456 RESID 19 (K): ----- 0.211 ----- ----- ----- -0.029 RESID 20 (R): ----- 0.407 ----- ----- ----- 0.393 RESID 21 (Q): ----- 0.450 ----- ----- ----- 0.629 RESID 22 (F): ----- -0.155 ----- ----- ----- 0.441 RESID 23 (E): ----- -0.154 ----- ----- ----- 0.500 RESID 24 (R): ----- 0.033 ----- ----- ----- 0.236 RESID 25 (P): ----- -0.483 ----- ----- ----- ----- RESID 26 (S): ----- 0.202 ----- ----- ----- -0.037 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: 27 Average Difference: -0.179 +/- 0.389 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: 22 Average Difference: -0.314 +/- 0.383 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.327 0.391 RESID 2 (L): H 8.972 8.972 8.030 0.942 RESID 3 (P): HA 4.942 4.942 4.679 0.263 RESID 4 (P): HA 4.458 4.458 4.181 0.277 RESID 5 (G): H 8.946 8.946 8.764 0.182 RESID 6 (W): HA 5.260 5.260 4.591 0.669 RESID 6 (W): H 7.628 7.628 7.455 0.173 RESID 7 (E): HA 4.919 4.919 4.534 0.385 RESID 7 (E): H 9.730 9.730 8.560 1.170 RESID 8 (K): HA 4.564 4.564 4.177 0.387 RESID 8 (K): H 9.146 9.146 8.697 0.449 RESID 9 (R): HA 4.660 4.660 4.595 0.065 RESID 9 (R): H 8.859 8.859 8.498 0.361 RESID 10 (C): HA 5.550 5.550 4.529 1.021 RESID 10 (C): H 8.591 8.591 8.451 0.140 RESID 11 (F): HA 4.986 4.986 4.857 0.129 RESID 11 (F): H 8.846 8.846 7.783 1.063 RESID 12 (Y): HA 5.493 5.493 4.492 1.001 RESID 12 (Y): H 9.388 9.388 9.504 -0.116 RESID 13 (F): HA 5.858 5.858 5.723 0.135 RESID 13 (F): H 9.655 9.655 8.696 0.959 RESID 14 (N): HA 4.300 4.300 4.939 -0.639 RESID 14 (N): H 8.431 8.431 8.668 -0.237 RESID 15 (R): HA 3.870 3.870 4.288 -0.418 RESID 15 (R): H 8.375 8.375 8.192 0.183 RESID 16 (I): HA 3.890 3.890 3.958 -0.068 RESID 16 (I): H 8.284 8.284 7.843 0.441 RESID 17 (T): HA 4.245 4.245 4.428 -0.183 RESID 17 (T): H 7.680 7.680 7.823 -0.143 RESID 18 (G): H 8.291 8.291 7.885 0.406 RESID 19 (K): HA 4.315 4.315 4.159 0.156 RESID 19 (K): H 7.176 7.176 7.100 0.076 RESID 20 (R): HA 6.088 6.088 5.847 0.241 RESID 20 (R): H 8.614 8.614 8.270 0.344 RESID 21 (Q): HA 5.026 5.026 4.832 0.194 RESID 21 (Q): H 9.523 9.523 9.059 0.464 RESID 22 (F): HA 4.929 4.929 5.083 -0.154 RESID 22 (F): H 9.243 9.243 9.114 0.129 RESID 23 (E): HA 4.502 4.502 4.643 -0.141 RESID 23 (E): H 8.326 8.326 7.889 0.437 RESID 24 (R): HA 2.809 2.809 3.200 -0.391 RESID 24 (R): H 8.743 8.743 8.421 0.322 RESID 25 (P): HA 4.013 4.013 4.448 -0.435 RESID 26 (S): HA 4.404 4.404 4.032 0.372 RESID 26 (S): H 8.389 8.389 8.804 -0.415 N HA C CA CB H RESID 3 (P): ----- 0.263 ----- ----- ----- ----- RESID 4 (P): ----- 0.277 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.182 RESID 6 (W): ----- 0.669 ----- ----- ----- 0.173 RESID 7 (E): ----- 0.385 ----- ----- ----- 1.170 RESID 8 (K): ----- 0.387 ----- ----- ----- 0.449 RESID 9 (R): ----- 0.065 ----- ----- ----- 0.361 RESID 10 (C): ----- 1.021 ----- ----- ----- 0.140 RESID 11 (F): ----- 0.129 ----- ----- ----- 1.063 RESID 12 (Y): ----- 1.001 ----- ----- ----- -0.116 RESID 13 (F): ----- 0.135 ----- ----- ----- 0.959 RESID 14 (N): ----- -0.639 ----- ----- ----- -0.237 RESID 15 (R): ----- -0.418 ----- ----- ----- 0.183 RESID 16 (I): ----- -0.068 ----- ----- ----- 0.441 RESID 17 (T): ----- -0.183 ----- ----- ----- -0.143 RESID 18 (G): ----- ----- ----- ----- ----- 0.406 RESID 19 (K): ----- 0.156 ----- ----- ----- 0.076 RESID 20 (R): ----- 0.241 ----- ----- ----- 0.344 RESID 21 (Q): ----- 0.194 ----- ----- ----- 0.464 RESID 22 (F): ----- -0.154 ----- ----- ----- 0.129 RESID 23 (E): ----- -0.141 ----- ----- ----- 0.437 RESID 24 (R): ----- -0.391 ----- ----- ----- 0.322 RESID 25 (P): ----- -0.435 ----- ----- ----- ----- RESID 26 (S): ----- 0.372 ----- ----- ----- -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 27 Average Difference: -0.183 +/- 0.417 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: 22 Average Difference: -0.333 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.734 -0.016 RESID 2 (L): H 8.972 8.972 8.171 0.801 RESID 3 (P): HA 4.942 4.942 4.856 0.086 RESID 4 (P): HA 4.458 4.458 4.230 0.228 RESID 5 (G): H 8.946 8.946 8.784 0.162 RESID 6 (W): HA 5.260 5.260 4.566 0.694 RESID 6 (W): H 7.628 7.628 7.553 0.075 RESID 7 (E): HA 4.919 4.919 4.508 0.411 RESID 7 (E): H 9.730 9.730 8.430 1.300 RESID 8 (K): HA 4.564 4.564 4.156 0.408 RESID 8 (K): H 9.146 9.146 8.640 0.506 RESID 9 (R): HA 4.660 4.660 4.596 0.064 RESID 9 (R): H 8.859 8.859 8.648 0.211 RESID 10 (C): HA 5.550 5.550 4.874 0.676 RESID 10 (C): H 8.591 8.591 8.983 -0.392 RESID 11 (F): HA 4.986 4.986 5.195 -0.209 RESID 11 (F): H 8.846 8.846 8.119 0.727 RESID 12 (Y): HA 5.493 5.493 4.574 0.919 RESID 12 (Y): H 9.388 9.388 9.483 -0.095 RESID 13 (F): HA 5.858 5.858 5.683 0.175 RESID 13 (F): H 9.655 9.655 8.797 0.858 RESID 14 (N): HA 4.300 4.300 4.944 -0.644 RESID 14 (N): H 8.431 8.431 8.766 -0.335 RESID 15 (R): HA 3.870 3.870 4.295 -0.425 RESID 15 (R): H 8.375 8.375 8.179 0.196 RESID 16 (I): HA 3.890 3.890 3.951 -0.061 RESID 16 (I): H 8.284 8.284 7.896 0.388 RESID 17 (T): HA 4.245 4.245 4.397 -0.152 RESID 17 (T): H 7.680 7.680 7.831 -0.151 RESID 18 (G): H 8.291 8.291 7.833 0.458 RESID 19 (K): HA 4.315 4.315 4.092 0.223 RESID 19 (K): H 7.176 7.176 7.155 0.021 RESID 20 (R): HA 6.088 6.088 5.681 0.407 RESID 20 (R): H 8.614 8.614 8.241 0.373 RESID 21 (Q): HA 5.026 5.026 4.580 0.446 RESID 21 (Q): H 9.523 9.523 8.899 0.624 RESID 22 (F): HA 4.929 4.929 5.071 -0.142 RESID 22 (F): H 9.243 9.243 8.812 0.431 RESID 23 (E): HA 4.502 4.502 4.658 -0.156 RESID 23 (E): H 8.326 8.326 7.841 0.485 RESID 24 (R): HA 2.809 2.809 2.776 0.033 RESID 24 (R): H 8.743 8.743 8.508 0.235 RESID 25 (P): HA 4.013 4.013 4.512 -0.499 RESID 26 (S): HA 4.404 4.404 3.946 0.458 RESID 26 (S): H 8.389 8.389 8.304 0.085 N HA C CA CB H RESID 3 (P): ----- 0.086 ----- ----- ----- ----- RESID 4 (P): ----- 0.228 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.162 RESID 6 (W): ----- 0.694 ----- ----- ----- 0.075 RESID 7 (E): ----- 0.411 ----- ----- ----- 1.300 RESID 8 (K): ----- 0.408 ----- ----- ----- 0.506 RESID 9 (R): ----- 0.064 ----- ----- ----- 0.211 RESID 10 (C): ----- 0.676 ----- ----- ----- -0.392 RESID 11 (F): ----- -0.209 ----- ----- ----- 0.727 RESID 12 (Y): ----- 0.919 ----- ----- ----- -0.095 RESID 13 (F): ----- 0.175 ----- ----- ----- 0.858 RESID 14 (N): ----- -0.644 ----- ----- ----- -0.335 RESID 15 (R): ----- -0.425 ----- ----- ----- 0.196 RESID 16 (I): ----- -0.061 ----- ----- ----- 0.388 RESID 17 (T): ----- -0.152 ----- ----- ----- -0.151 RESID 18 (G): ----- ----- ----- ----- ----- 0.458 RESID 19 (K): ----- 0.223 ----- ----- ----- 0.021 RESID 20 (R): ----- 0.407 ----- ----- ----- 0.373 RESID 21 (Q): ----- 0.446 ----- ----- ----- 0.624 RESID 22 (F): ----- -0.142 ----- ----- ----- 0.431 RESID 23 (E): ----- -0.156 ----- ----- ----- 0.485 RESID 24 (R): ----- 0.033 ----- ----- ----- 0.235 RESID 25 (P): ----- -0.499 ----- ----- ----- ----- RESID 26 (S): ----- 0.458 ----- ----- ----- 0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 27 Average Difference: -0.165 +/- 0.391 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: 0.506 ppm Count: 22 Average Difference: -0.316 +/- 0.404 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.290 0.428 RESID 2 (L): H 8.972 8.972 8.274 0.698 RESID 3 (P): HA 4.942 4.942 4.779 0.163 RESID 4 (P): HA 4.458 4.458 4.305 0.153 RESID 5 (G): H 8.946 8.946 8.497 0.449 RESID 6 (W): HA 5.260 5.260 4.593 0.667 RESID 6 (W): H 7.628 7.628 7.701 -0.073 RESID 7 (E): HA 4.919 4.919 4.477 0.442 RESID 7 (E): H 9.730 9.730 8.395 1.335 RESID 8 (K): HA 4.564 4.564 4.309 0.255 RESID 8 (K): H 9.146 9.146 8.524 0.622 RESID 9 (R): HA 4.660 4.660 4.630 0.030 RESID 9 (R): H 8.859 8.859 8.394 0.465 RESID 10 (C): HA 5.550 5.550 4.843 0.707 RESID 10 (C): H 8.591 8.591 8.904 -0.313 RESID 11 (F): HA 4.986 4.986 5.274 -0.288 RESID 11 (F): H 8.846 8.846 8.166 0.680 RESID 12 (Y): HA 5.493 5.493 4.503 0.990 RESID 12 (Y): H 9.388 9.388 9.007 0.381 RESID 13 (F): HA 5.858 5.858 5.698 0.160 RESID 13 (F): H 9.655 9.655 8.723 0.932 RESID 14 (N): HA 4.300 4.300 4.940 -0.640 RESID 14 (N): H 8.431 8.431 8.664 -0.233 RESID 15 (R): HA 3.870 3.870 4.259 -0.389 RESID 15 (R): H 8.375 8.375 8.243 0.132 RESID 16 (I): HA 3.890 3.890 3.956 -0.066 RESID 16 (I): H 8.284 8.284 7.863 0.421 RESID 17 (T): HA 4.245 4.245 4.433 -0.188 RESID 17 (T): H 7.680 7.680 7.703 -0.023 RESID 18 (G): H 8.291 8.291 7.826 0.465 RESID 19 (K): HA 4.315 4.315 4.112 0.203 RESID 19 (K): H 7.176 7.176 7.149 0.027 RESID 20 (R): HA 6.088 6.088 5.727 0.361 RESID 20 (R): H 8.614 8.614 8.249 0.365 RESID 21 (Q): HA 5.026 5.026 4.662 0.364 RESID 21 (Q): H 9.523 9.523 9.002 0.521 RESID 22 (F): HA 4.929 4.929 5.099 -0.170 RESID 22 (F): H 9.243 9.243 8.812 0.431 RESID 23 (E): HA 4.502 4.502 4.664 -0.162 RESID 23 (E): H 8.326 8.326 7.579 0.747 RESID 24 (R): HA 2.809 2.809 3.186 -0.377 RESID 24 (R): H 8.743 8.743 8.659 0.084 RESID 25 (P): HA 4.013 4.013 4.332 -0.319 RESID 26 (S): HA 4.404 4.404 4.410 -0.006 RESID 26 (S): H 8.389 8.389 8.492 -0.103 N HA C CA CB H RESID 3 (P): ----- 0.163 ----- ----- ----- ----- RESID 4 (P): ----- 0.153 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.449 RESID 6 (W): ----- 0.667 ----- ----- ----- -0.073 RESID 7 (E): ----- 0.442 ----- ----- ----- 1.335 RESID 8 (K): ----- 0.255 ----- ----- ----- 0.622 RESID 9 (R): ----- 0.030 ----- ----- ----- 0.465 RESID 10 (C): ----- 0.707 ----- ----- ----- -0.313 RESID 11 (F): ----- -0.288 ----- ----- ----- 0.680 RESID 12 (Y): ----- 0.990 ----- ----- ----- 0.381 RESID 13 (F): ----- 0.160 ----- ----- ----- 0.932 RESID 14 (N): ----- -0.640 ----- ----- ----- -0.233 RESID 15 (R): ----- -0.389 ----- ----- ----- 0.132 RESID 16 (I): ----- -0.066 ----- ----- ----- 0.421 RESID 17 (T): ----- -0.188 ----- ----- ----- -0.023 RESID 18 (G): ----- ----- ----- ----- ----- 0.465 RESID 19 (K): ----- 0.203 ----- ----- ----- 0.027 RESID 20 (R): ----- 0.361 ----- ----- ----- 0.365 RESID 21 (Q): ----- 0.364 ----- ----- ----- 0.521 RESID 22 (F): ----- -0.170 ----- ----- ----- 0.431 RESID 23 (E): ----- -0.162 ----- ----- ----- 0.747 RESID 24 (R): ----- -0.377 ----- ----- ----- 0.084 RESID 25 (P): ----- -0.319 ----- ----- ----- ----- RESID 26 (S): ----- -0.006 ----- ----- ----- -0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 27 Average Difference: -0.156 +/- 0.404 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: 0.535 ppm Count: 22 Average Difference: -0.364 +/- 0.401 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.330 0.388 RESID 2 (L): H 8.972 8.972 8.281 0.691 RESID 3 (P): HA 4.942 4.942 4.781 0.161 RESID 4 (P): HA 4.458 4.458 4.291 0.167 RESID 5 (G): H 8.946 8.946 8.557 0.389 RESID 6 (W): HA 5.260 5.260 4.584 0.676 RESID 6 (W): H 7.628 7.628 7.836 -0.208 RESID 7 (E): HA 4.919 4.919 4.503 0.416 RESID 7 (E): H 9.730 9.730 8.577 1.153 RESID 8 (K): HA 4.564 4.564 4.362 0.202 RESID 8 (K): H 9.146 9.146 8.528 0.618 RESID 9 (R): HA 4.660 4.660 4.572 0.088 RESID 9 (R): H 8.859 8.859 8.343 0.516 RESID 10 (C): HA 5.550 5.550 4.607 0.943 RESID 10 (C): H 8.591 8.591 8.165 0.426 RESID 11 (F): HA 4.986 4.986 4.927 0.059 RESID 11 (F): H 8.846 8.846 7.815 1.031 RESID 12 (Y): HA 5.493 5.493 4.518 0.975 RESID 12 (Y): H 9.388 9.388 9.591 -0.203 RESID 13 (F): HA 5.858 5.858 5.620 0.238 RESID 13 (F): H 9.655 9.655 8.710 0.945 RESID 14 (N): HA 4.300 4.300 4.895 -0.595 RESID 14 (N): H 8.431 8.431 8.789 -0.358 RESID 15 (R): HA 3.870 3.870 4.205 -0.335 RESID 15 (R): H 8.375 8.375 8.150 0.225 RESID 16 (I): HA 3.890 3.890 3.953 -0.063 RESID 16 (I): H 8.284 8.284 7.915 0.369 RESID 17 (T): HA 4.245 4.245 4.464 -0.219 RESID 17 (T): H 7.680 7.680 8.003 -0.323 RESID 18 (G): H 8.291 8.291 7.763 0.528 RESID 19 (K): HA 4.315 4.315 4.020 0.295 RESID 19 (K): H 7.176 7.176 7.320 -0.144 RESID 20 (R): HA 6.088 6.088 5.923 0.166 RESID 20 (R): H 8.614 8.614 8.377 0.237 RESID 21 (Q): HA 5.026 5.026 4.832 0.194 RESID 21 (Q): H 9.523 9.523 9.135 0.388 RESID 22 (F): HA 4.929 4.929 5.140 -0.211 RESID 22 (F): H 9.243 9.243 9.098 0.145 RESID 23 (E): HA 4.502 4.502 4.620 -0.118 RESID 23 (E): H 8.326 8.326 8.091 0.235 RESID 24 (R): HA 2.809 2.809 3.293 -0.484 RESID 24 (R): H 8.743 8.743 8.455 0.288 RESID 25 (P): HA 4.013 4.013 4.615 -0.602 RESID 26 (S): HA 4.404 4.404 4.268 0.136 RESID 26 (S): H 8.389 8.389 8.393 -0.004 N HA C CA CB H RESID 3 (P): ----- 0.161 ----- ----- ----- ----- RESID 4 (P): ----- 0.167 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.389 RESID 6 (W): ----- 0.676 ----- ----- ----- -0.208 RESID 7 (E): ----- 0.416 ----- ----- ----- 1.153 RESID 8 (K): ----- 0.202 ----- ----- ----- 0.618 RESID 9 (R): ----- 0.088 ----- ----- ----- 0.516 RESID 10 (C): ----- 0.943 ----- ----- ----- 0.426 RESID 11 (F): ----- 0.059 ----- ----- ----- 1.031 RESID 12 (Y): ----- 0.975 ----- ----- ----- -0.203 RESID 13 (F): ----- 0.238 ----- ----- ----- 0.945 RESID 14 (N): ----- -0.595 ----- ----- ----- -0.358 RESID 15 (R): ----- -0.335 ----- ----- ----- 0.225 RESID 16 (I): ----- -0.063 ----- ----- ----- 0.369 RESID 17 (T): ----- -0.219 ----- ----- ----- -0.323 RESID 18 (G): ----- ----- ----- ----- ----- 0.528 RESID 19 (K): ----- 0.295 ----- ----- ----- -0.144 RESID 20 (R): ----- 0.166 ----- ----- ----- 0.237 RESID 21 (Q): ----- 0.194 ----- ----- ----- 0.388 RESID 22 (F): ----- -0.211 ----- ----- ----- 0.145 RESID 23 (E): ----- -0.118 ----- ----- ----- 0.235 RESID 24 (R): ----- -0.484 ----- ----- ----- 0.288 RESID 25 (P): ----- -0.602 ----- ----- ----- ----- RESID 26 (S): ----- 0.136 ----- ----- ----- -0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 27 Average Difference: -0.168 +/- 0.427 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: 0.518 ppm Count: 22 Average Difference: -0.316 +/- 0.421 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.313 0.405 RESID 2 (L): H 8.972 8.972 8.085 0.887 RESID 3 (P): HA 4.942 4.942 4.659 0.283 RESID 4 (P): HA 4.458 4.458 4.165 0.293 RESID 5 (G): H 8.946 8.946 8.439 0.507 RESID 6 (W): HA 5.260 5.260 4.570 0.690 RESID 6 (W): H 7.628 7.628 7.409 0.219 RESID 7 (E): HA 4.919 4.919 4.474 0.445 RESID 7 (E): H 9.730 9.730 8.574 1.156 RESID 8 (K): HA 4.564 4.564 4.074 0.490 RESID 8 (K): H 9.146 9.146 8.576 0.570 RESID 9 (R): HA 4.660 4.660 4.587 0.073 RESID 9 (R): H 8.859 8.859 8.636 0.223 RESID 10 (C): HA 5.550 5.550 4.843 0.707 RESID 10 (C): H 8.591 8.591 8.969 -0.378 RESID 11 (F): HA 4.986 4.986 5.179 -0.193 RESID 11 (F): H 8.846 8.846 8.203 0.643 RESID 12 (Y): HA 5.493 5.493 4.600 0.893 RESID 12 (Y): H 9.388 9.388 9.468 -0.080 RESID 13 (F): HA 5.858 5.858 5.365 0.493 RESID 13 (F): H 9.655 9.655 8.869 0.786 RESID 14 (N): HA 4.300 4.300 4.934 -0.634 RESID 14 (N): H 8.431 8.431 8.850 -0.419 RESID 15 (R): HA 3.870 3.870 4.146 -0.276 RESID 15 (R): H 8.375 8.375 7.936 0.439 RESID 16 (I): HA 3.890 3.890 3.925 -0.035 RESID 16 (I): H 8.284 8.284 7.709 0.575 RESID 17 (T): HA 4.245 4.245 4.368 -0.123 RESID 17 (T): H 7.680 7.680 7.839 -0.159 RESID 18 (G): H 8.291 8.291 8.123 0.168 RESID 19 (K): HA 4.315 4.315 4.386 -0.071 RESID 19 (K): H 7.176 7.176 6.997 0.179 RESID 20 (R): HA 6.088 6.088 5.551 0.537 RESID 20 (R): H 8.614 8.614 8.353 0.261 RESID 21 (Q): HA 5.026 5.026 4.592 0.434 RESID 21 (Q): H 9.523 9.523 8.922 0.601 RESID 22 (F): HA 4.929 4.929 5.022 -0.093 RESID 22 (F): H 9.243 9.243 8.806 0.437 RESID 23 (E): HA 4.502 4.502 4.666 -0.164 RESID 23 (E): H 8.326 8.326 7.826 0.500 RESID 24 (R): HA 2.809 2.809 2.834 -0.025 RESID 24 (R): H 8.743 8.743 8.532 0.211 RESID 25 (P): HA 4.013 4.013 4.387 -0.374 RESID 26 (S): HA 4.404 4.404 3.936 0.468 RESID 26 (S): H 8.389 8.389 8.736 -0.347 N HA C CA CB H RESID 3 (P): ----- 0.283 ----- ----- ----- ----- RESID 4 (P): ----- 0.293 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.507 RESID 6 (W): ----- 0.690 ----- ----- ----- 0.219 RESID 7 (E): ----- 0.445 ----- ----- ----- 1.156 RESID 8 (K): ----- 0.490 ----- ----- ----- 0.570 RESID 9 (R): ----- 0.073 ----- ----- ----- 0.223 RESID 10 (C): ----- 0.707 ----- ----- ----- -0.378 RESID 11 (F): ----- -0.193 ----- ----- ----- 0.643 RESID 12 (Y): ----- 0.893 ----- ----- ----- -0.080 RESID 13 (F): ----- 0.493 ----- ----- ----- 0.786 RESID 14 (N): ----- -0.634 ----- ----- ----- -0.419 RESID 15 (R): ----- -0.276 ----- ----- ----- 0.439 RESID 16 (I): ----- -0.035 ----- ----- ----- 0.575 RESID 17 (T): ----- -0.123 ----- ----- ----- -0.159 RESID 18 (G): ----- ----- ----- ----- ----- 0.168 RESID 19 (K): ----- -0.071 ----- ----- ----- 0.179 RESID 20 (R): ----- 0.537 ----- ----- ----- 0.261 RESID 21 (Q): ----- 0.434 ----- ----- ----- 0.601 RESID 22 (F): ----- -0.093 ----- ----- ----- 0.437 RESID 23 (E): ----- -0.164 ----- ----- ----- 0.500 RESID 24 (R): ----- -0.025 ----- ----- ----- 0.211 RESID 25 (P): ----- -0.374 ----- ----- ----- ----- RESID 26 (S): ----- 0.468 ----- ----- ----- -0.347 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 27 Average Difference: -0.218 +/- 0.386 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: 0.514 ppm Count: 22 Average Difference: -0.317 +/- 0.413 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.606 0.112 RESID 2 (L): H 8.972 8.972 8.131 0.841 RESID 3 (P): HA 4.942 4.942 4.838 0.104 RESID 4 (P): HA 4.458 4.458 4.233 0.225 RESID 5 (G): H 8.946 8.946 8.662 0.284 RESID 6 (W): HA 5.260 5.260 4.621 0.639 RESID 6 (W): H 7.628 7.628 7.263 0.365 RESID 7 (E): HA 4.919 4.919 4.619 0.300 RESID 7 (E): H 9.730 9.730 8.545 1.185 RESID 8 (K): HA 4.564 4.564 4.136 0.428 RESID 8 (K): H 9.146 9.146 8.596 0.550 RESID 9 (R): HA 4.660 4.660 4.706 -0.046 RESID 9 (R): H 8.859 8.859 8.628 0.231 RESID 10 (C): HA 5.550 5.550 4.809 0.741 RESID 10 (C): H 8.591 8.591 8.974 -0.383 RESID 11 (F): HA 4.986 4.986 5.109 -0.123 RESID 11 (F): H 8.846 8.846 7.919 0.927 RESID 12 (Y): HA 5.493 5.493 4.639 0.854 RESID 12 (Y): H 9.388 9.388 9.432 -0.044 RESID 13 (F): HA 5.858 5.858 5.304 0.554 RESID 13 (F): H 9.655 9.655 8.894 0.761 RESID 14 (N): HA 4.300 4.300 4.906 -0.606 RESID 14 (N): H 8.431 8.431 8.869 -0.438 RESID 15 (R): HA 3.870 3.870 4.062 -0.192 RESID 15 (R): H 8.375 8.375 8.042 0.333 RESID 16 (I): HA 3.890 3.890 3.901 -0.011 RESID 16 (I): H 8.284 8.284 7.771 0.513 RESID 17 (T): HA 4.245 4.245 4.360 -0.115 RESID 17 (T): H 7.680 7.680 7.843 -0.163 RESID 18 (G): H 8.291 8.291 7.983 0.308 RESID 19 (K): HA 4.315 4.315 4.439 -0.124 RESID 19 (K): H 7.176 7.176 7.084 0.092 RESID 20 (R): HA 6.088 6.088 5.559 0.529 RESID 20 (R): H 8.614 8.614 8.376 0.238 RESID 21 (Q): HA 5.026 5.026 4.667 0.359 RESID 21 (Q): H 9.523 9.523 8.866 0.657 RESID 22 (F): HA 4.929 4.929 5.021 -0.092 RESID 22 (F): H 9.243 9.243 8.904 0.339 RESID 23 (E): HA 4.502 4.502 4.660 -0.158 RESID 23 (E): H 8.326 8.326 7.633 0.693 RESID 24 (R): HA 2.809 2.809 2.742 0.067 RESID 24 (R): H 8.743 8.743 8.517 0.226 RESID 25 (P): HA 4.013 4.013 4.582 -0.569 RESID 26 (S): HA 4.404 4.404 4.343 0.061 RESID 26 (S): H 8.389 8.389 8.158 0.231 N HA C CA CB H RESID 3 (P): ----- 0.104 ----- ----- ----- ----- RESID 4 (P): ----- 0.225 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.284 RESID 6 (W): ----- 0.639 ----- ----- ----- 0.365 RESID 7 (E): ----- 0.300 ----- ----- ----- 1.185 RESID 8 (K): ----- 0.428 ----- ----- ----- 0.550 RESID 9 (R): ----- -0.046 ----- ----- ----- 0.231 RESID 10 (C): ----- 0.741 ----- ----- ----- -0.383 RESID 11 (F): ----- -0.123 ----- ----- ----- 0.927 RESID 12 (Y): ----- 0.854 ----- ----- ----- -0.044 RESID 13 (F): ----- 0.554 ----- ----- ----- 0.761 RESID 14 (N): ----- -0.606 ----- ----- ----- -0.438 RESID 15 (R): ----- -0.192 ----- ----- ----- 0.333 RESID 16 (I): ----- -0.011 ----- ----- ----- 0.513 RESID 17 (T): ----- -0.115 ----- ----- ----- -0.163 RESID 18 (G): ----- ----- ----- ----- ----- 0.308 RESID 19 (K): ----- -0.124 ----- ----- ----- 0.092 RESID 20 (R): ----- 0.529 ----- ----- ----- 0.238 RESID 21 (Q): ----- 0.359 ----- ----- ----- 0.657 RESID 22 (F): ----- -0.092 ----- ----- ----- 0.339 RESID 23 (E): ----- -0.158 ----- ----- ----- 0.693 RESID 24 (R): ----- 0.067 ----- ----- ----- 0.226 RESID 25 (P): ----- -0.569 ----- ----- ----- ----- RESID 26 (S): ----- 0.061 ----- ----- ----- 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 27 Average Difference: -0.165 +/- 0.377 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: 0.529 ppm Count: 22 Average Difference: -0.352 +/- 0.404 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.373 0.345 RESID 2 (L): H 8.972 8.972 8.180 0.792 RESID 3 (P): HA 4.942 4.942 4.789 0.153 RESID 4 (P): HA 4.458 4.458 4.302 0.156 RESID 5 (G): H 8.946 8.946 8.499 0.447 RESID 6 (W): HA 5.260 5.260 4.570 0.690 RESID 6 (W): H 7.628 7.628 7.734 -0.106 RESID 7 (E): HA 4.919 4.919 4.481 0.438 RESID 7 (E): H 9.730 9.730 8.557 1.173 RESID 8 (K): HA 4.564 4.564 4.429 0.135 RESID 8 (K): H 9.146 9.146 8.636 0.510 RESID 9 (R): HA 4.660 4.660 4.611 0.049 RESID 9 (R): H 8.859 8.859 8.401 0.458 RESID 10 (C): HA 5.550 5.550 4.852 0.698 RESID 10 (C): H 8.591 8.591 8.928 -0.337 RESID 11 (F): HA 4.986 4.986 5.054 -0.068 RESID 11 (F): H 8.846 8.846 8.107 0.739 RESID 12 (Y): HA 5.493 5.493 4.529 0.964 RESID 12 (Y): H 9.388 9.388 9.431 -0.043 RESID 13 (F): HA 5.858 5.858 5.675 0.183 RESID 13 (F): H 9.655 9.655 8.757 0.898 RESID 14 (N): HA 4.300 4.300 4.930 -0.630 RESID 14 (N): H 8.431 8.431 8.623 -0.192 RESID 15 (R): HA 3.870 3.870 4.289 -0.419 RESID 15 (R): H 8.375 8.375 8.115 0.260 RESID 16 (I): HA 3.890 3.890 3.953 -0.063 RESID 16 (I): H 8.284 8.284 7.902 0.382 RESID 17 (T): HA 4.245 4.245 4.399 -0.154 RESID 17 (T): H 7.680 7.680 7.849 -0.169 RESID 18 (G): H 8.291 8.291 7.817 0.474 RESID 19 (K): HA 4.315 4.315 4.087 0.228 RESID 19 (K): H 7.176 7.176 7.244 -0.068 RESID 20 (R): HA 6.088 6.088 5.722 0.366 RESID 20 (R): H 8.614 8.614 8.190 0.424 RESID 21 (Q): HA 5.026 5.026 4.653 0.373 RESID 21 (Q): H 9.523 9.523 8.850 0.673 RESID 22 (F): HA 4.929 4.929 5.058 -0.129 RESID 22 (F): H 9.243 9.243 8.916 0.327 RESID 23 (E): HA 4.502 4.502 4.666 -0.164 RESID 23 (E): H 8.326 8.326 7.815 0.511 RESID 24 (R): HA 2.809 2.809 2.735 0.074 RESID 24 (R): H 8.743 8.743 8.514 0.229 RESID 25 (P): HA 4.013 4.013 4.409 -0.396 RESID 26 (S): HA 4.404 4.404 4.366 0.038 RESID 26 (S): H 8.389 8.389 8.229 0.160 N HA C CA CB H RESID 3 (P): ----- 0.153 ----- ----- ----- ----- RESID 4 (P): ----- 0.156 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.447 RESID 6 (W): ----- 0.690 ----- ----- ----- -0.106 RESID 7 (E): ----- 0.438 ----- ----- ----- 1.173 RESID 8 (K): ----- 0.135 ----- ----- ----- 0.510 RESID 9 (R): ----- 0.049 ----- ----- ----- 0.458 RESID 10 (C): ----- 0.698 ----- ----- ----- -0.337 RESID 11 (F): ----- -0.068 ----- ----- ----- 0.739 RESID 12 (Y): ----- 0.964 ----- ----- ----- -0.043 RESID 13 (F): ----- 0.183 ----- ----- ----- 0.898 RESID 14 (N): ----- -0.630 ----- ----- ----- -0.192 RESID 15 (R): ----- -0.419 ----- ----- ----- 0.260 RESID 16 (I): ----- -0.063 ----- ----- ----- 0.382 RESID 17 (T): ----- -0.154 ----- ----- ----- -0.169 RESID 18 (G): ----- ----- ----- ----- ----- 0.474 RESID 19 (K): ----- 0.228 ----- ----- ----- -0.068 RESID 20 (R): ----- 0.366 ----- ----- ----- 0.424 RESID 21 (Q): ----- 0.373 ----- ----- ----- 0.673 RESID 22 (F): ----- -0.129 ----- ----- ----- 0.327 RESID 23 (E): ----- -0.164 ----- ----- ----- 0.511 RESID 24 (R): ----- 0.074 ----- ----- ----- 0.229 RESID 25 (P): ----- -0.396 ----- ----- ----- ----- RESID 26 (S): ----- 0.038 ----- ----- ----- 0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 27 Average Difference: -0.175 +/- 0.380 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: 22 Average Difference: -0.343 +/- 0.387 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.301 0.417 RESID 2 (L): H 8.972 8.972 8.055 0.917 RESID 3 (P): HA 4.942 4.942 4.617 0.325 RESID 4 (P): HA 4.458 4.458 4.151 0.307 RESID 5 (G): H 8.946 8.946 8.601 0.345 RESID 6 (W): HA 5.260 5.260 4.591 0.669 RESID 6 (W): H 7.628 7.628 7.479 0.149 RESID 7 (E): HA 4.919 4.919 4.507 0.412 RESID 7 (E): H 9.730 9.730 8.497 1.233 RESID 8 (K): HA 4.564 4.564 4.126 0.438 RESID 8 (K): H 9.146 9.146 8.599 0.547 RESID 9 (R): HA 4.660 4.660 4.515 0.145 RESID 9 (R): H 8.859 8.859 8.531 0.328 RESID 10 (C): HA 5.550 5.550 4.834 0.716 RESID 10 (C): H 8.591 8.591 8.770 -0.179 RESID 11 (F): HA 4.986 4.986 5.304 -0.318 RESID 11 (F): H 8.846 8.846 8.176 0.670 RESID 12 (Y): HA 5.493 5.493 4.547 0.946 RESID 12 (Y): H 9.388 9.388 9.463 -0.075 RESID 13 (F): HA 5.858 5.858 5.593 0.265 RESID 13 (F): H 9.655 9.655 8.786 0.869 RESID 14 (N): HA 4.300 4.300 4.934 -0.634 RESID 14 (N): H 8.431 8.431 8.750 -0.319 RESID 15 (R): HA 3.870 3.870 4.254 -0.384 RESID 15 (R): H 8.375 8.375 8.131 0.244 RESID 16 (I): HA 3.890 3.890 3.931 -0.041 RESID 16 (I): H 8.284 8.284 7.846 0.438 RESID 17 (T): HA 4.245 4.245 4.444 -0.199 RESID 17 (T): H 7.680 7.680 8.118 -0.438 RESID 18 (G): H 8.291 8.291 7.849 0.442 RESID 19 (K): HA 4.315 4.315 3.938 0.377 RESID 19 (K): H 7.176 7.176 7.292 -0.116 RESID 20 (R): HA 6.088 6.088 5.762 0.326 RESID 20 (R): H 8.614 8.614 8.282 0.332 RESID 21 (Q): HA 5.026 5.026 4.531 0.495 RESID 21 (Q): H 9.523 9.523 8.958 0.565 RESID 22 (F): HA 4.929 4.929 5.097 -0.168 RESID 22 (F): H 9.243 9.243 8.724 0.519 RESID 23 (E): HA 4.502 4.502 4.669 -0.167 RESID 23 (E): H 8.326 8.326 7.900 0.426 RESID 24 (R): HA 2.809 2.809 2.966 -0.157 RESID 24 (R): H 8.743 8.743 8.514 0.229 RESID 25 (P): HA 4.013 4.013 4.502 -0.489 RESID 26 (S): HA 4.404 4.404 4.132 0.272 RESID 26 (S): H 8.389 8.389 8.587 -0.198 N HA C CA CB H RESID 3 (P): ----- 0.325 ----- ----- ----- ----- RESID 4 (P): ----- 0.307 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.345 RESID 6 (W): ----- 0.669 ----- ----- ----- 0.149 RESID 7 (E): ----- 0.412 ----- ----- ----- 1.233 RESID 8 (K): ----- 0.438 ----- ----- ----- 0.547 RESID 9 (R): ----- 0.145 ----- ----- ----- 0.328 RESID 10 (C): ----- 0.716 ----- ----- ----- -0.179 RESID 11 (F): ----- -0.318 ----- ----- ----- 0.670 RESID 12 (Y): ----- 0.946 ----- ----- ----- -0.075 RESID 13 (F): ----- 0.265 ----- ----- ----- 0.869 RESID 14 (N): ----- -0.634 ----- ----- ----- -0.319 RESID 15 (R): ----- -0.384 ----- ----- ----- 0.244 RESID 16 (I): ----- -0.041 ----- ----- ----- 0.438 RESID 17 (T): ----- -0.199 ----- ----- ----- -0.438 RESID 18 (G): ----- ----- ----- ----- ----- 0.442 RESID 19 (K): ----- 0.377 ----- ----- ----- -0.116 RESID 20 (R): ----- 0.326 ----- ----- ----- 0.332 RESID 21 (Q): ----- 0.495 ----- ----- ----- 0.565 RESID 22 (F): ----- -0.168 ----- ----- ----- 0.519 RESID 23 (E): ----- -0.167 ----- ----- ----- 0.426 RESID 24 (R): ----- -0.157 ----- ----- ----- 0.229 RESID 25 (P): ----- -0.489 ----- ----- ----- ----- RESID 26 (S): ----- 0.272 ----- ----- ----- -0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 27 Average Difference: -0.197 +/- 0.406 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: 22 Average Difference: -0.315 +/- 0.419 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.742 -0.024 RESID 2 (L): H 8.972 8.972 8.167 0.805 RESID 3 (P): HA 4.942 4.942 4.855 0.087 RESID 4 (P): HA 4.458 4.458 4.244 0.214 RESID 5 (G): H 8.946 8.946 8.682 0.264 RESID 6 (W): HA 5.260 5.260 4.547 0.713 RESID 6 (W): H 7.628 7.628 7.755 -0.127 RESID 7 (E): HA 4.919 4.919 4.500 0.419 RESID 7 (E): H 9.730 9.730 8.395 1.335 RESID 8 (K): HA 4.564 4.564 4.064 0.500 RESID 8 (K): H 9.146 9.146 8.593 0.553 RESID 9 (R): HA 4.660 4.660 4.606 0.054 RESID 9 (R): H 8.859 8.859 8.556 0.303 RESID 10 (C): HA 5.550 5.550 4.921 0.629 RESID 10 (C): H 8.591 8.591 8.857 -0.266 RESID 11 (F): HA 4.986 4.986 5.188 -0.202 RESID 11 (F): H 8.846 8.846 8.294 0.552 RESID 12 (Y): HA 5.493 5.493 4.511 0.982 RESID 12 (Y): H 9.388 9.388 9.509 -0.121 RESID 13 (F): HA 5.858 5.858 5.610 0.248 RESID 13 (F): H 9.655 9.655 8.694 0.961 RESID 14 (N): HA 4.300 4.300 4.876 -0.576 RESID 14 (N): H 8.431 8.431 8.694 -0.263 RESID 15 (R): HA 3.870 3.870 4.213 -0.343 RESID 15 (R): H 8.375 8.375 8.115 0.260 RESID 16 (I): HA 3.890 3.890 3.928 -0.038 RESID 16 (I): H 8.284 8.284 7.867 0.417 RESID 17 (T): HA 4.245 4.245 4.447 -0.202 RESID 17 (T): H 7.680 7.680 8.081 -0.401 RESID 18 (G): H 8.291 8.291 7.849 0.442 RESID 19 (K): HA 4.315 4.315 3.959 0.356 RESID 19 (K): H 7.176 7.176 7.265 -0.089 RESID 20 (R): HA 6.088 6.088 5.811 0.277 RESID 20 (R): H 8.614 8.614 8.311 0.303 RESID 21 (Q): HA 5.026 5.026 4.498 0.528 RESID 21 (Q): H 9.523 9.523 9.029 0.494 RESID 22 (F): HA 4.929 4.929 5.128 -0.199 RESID 22 (F): H 9.243 9.243 8.678 0.565 RESID 23 (E): HA 4.502 4.502 4.651 -0.149 RESID 23 (E): H 8.326 8.326 8.059 0.267 RESID 24 (R): HA 2.809 2.809 3.335 -0.526 RESID 24 (R): H 8.743 8.743 8.568 0.175 RESID 25 (P): HA 4.013 4.013 4.418 -0.405 RESID 26 (S): HA 4.404 4.404 4.037 0.367 RESID 26 (S): H 8.389 8.389 8.789 -0.400 N HA C CA CB H RESID 3 (P): ----- 0.087 ----- ----- ----- ----- RESID 4 (P): ----- 0.214 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.264 RESID 6 (W): ----- 0.713 ----- ----- ----- -0.127 RESID 7 (E): ----- 0.419 ----- ----- ----- 1.335 RESID 8 (K): ----- 0.500 ----- ----- ----- 0.553 RESID 9 (R): ----- 0.054 ----- ----- ----- 0.303 RESID 10 (C): ----- 0.629 ----- ----- ----- -0.266 RESID 11 (F): ----- -0.202 ----- ----- ----- 0.552 RESID 12 (Y): ----- 0.982 ----- ----- ----- -0.121 RESID 13 (F): ----- 0.248 ----- ----- ----- 0.961 RESID 14 (N): ----- -0.576 ----- ----- ----- -0.263 RESID 15 (R): ----- -0.343 ----- ----- ----- 0.260 RESID 16 (I): ----- -0.038 ----- ----- ----- 0.417 RESID 17 (T): ----- -0.202 ----- ----- ----- -0.401 RESID 18 (G): ----- ----- ----- ----- ----- 0.442 RESID 19 (K): ----- 0.356 ----- ----- ----- -0.089 RESID 20 (R): ----- 0.277 ----- ----- ----- 0.303 RESID 21 (Q): ----- 0.528 ----- ----- ----- 0.494 RESID 22 (F): ----- -0.199 ----- ----- ----- 0.565 RESID 23 (E): ----- -0.149 ----- ----- ----- 0.267 RESID 24 (R): ----- -0.526 ----- ----- ----- 0.175 RESID 25 (P): ----- -0.405 ----- ----- ----- ----- RESID 26 (S): ----- 0.367 ----- ----- ----- -0.400 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 27 Average Difference: -0.170 +/- 0.419 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: 0.514 ppm Count: 22 Average Difference: -0.274 +/- 0.446 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.687 0.031 RESID 2 (L): H 8.972 8.972 8.146 0.826 RESID 3 (P): HA 4.942 4.942 4.819 0.123 RESID 4 (P): HA 4.458 4.458 4.228 0.230 RESID 5 (G): H 8.946 8.946 8.670 0.276 RESID 6 (W): HA 5.260 5.260 4.612 0.648 RESID 6 (W): H 7.628 7.628 7.166 0.462 RESID 7 (E): HA 4.919 4.919 4.627 0.292 RESID 7 (E): H 9.730 9.730 8.656 1.074 RESID 8 (K): HA 4.564 4.564 4.061 0.503 RESID 8 (K): H 9.146 9.146 8.692 0.454 RESID 9 (R): HA 4.660 4.660 4.503 0.157 RESID 9 (R): H 8.859 8.859 8.529 0.330 RESID 10 (C): HA 5.550 5.550 4.568 0.982 RESID 10 (C): H 8.591 8.591 8.435 0.156 RESID 11 (F): HA 4.986 4.986 4.656 0.330 RESID 11 (F): H 8.846 8.846 7.447 1.399 RESID 12 (Y): HA 5.493 5.493 4.591 0.902 RESID 12 (Y): H 9.388 9.388 8.722 0.666 RESID 13 (F): HA 5.858 5.858 5.618 0.240 RESID 13 (F): H 9.655 9.655 8.665 0.990 RESID 14 (N): HA 4.300 4.300 5.189 -0.889 RESID 14 (N): H 8.431 8.431 8.794 -0.363 RESID 15 (R): HA 3.870 3.870 4.143 -0.273 RESID 15 (R): H 8.375 8.375 8.972 -0.597 RESID 16 (I): HA 3.890 3.890 3.936 -0.046 RESID 16 (I): H 8.284 8.284 8.129 0.155 RESID 17 (T): HA 4.245 4.245 4.864 -0.619 RESID 17 (T): H 7.680 7.680 7.938 -0.258 RESID 18 (G): H 8.291 8.291 8.898 -0.607 RESID 19 (K): HA 4.315 4.315 4.450 -0.135 RESID 19 (K): H 7.176 7.176 8.261 -1.085 RESID 20 (R): HA 6.088 6.088 5.153 0.935 RESID 20 (R): H 8.614 8.614 8.260 0.354 RESID 21 (Q): HA 5.026 5.026 4.545 0.481 RESID 21 (Q): H 9.523 9.523 8.895 0.628 RESID 22 (F): HA 4.929 4.929 4.282 0.647 RESID 22 (F): H 9.243 9.243 8.782 0.461 RESID 23 (E): HA 4.502 4.502 4.629 -0.127 RESID 23 (E): H 8.326 8.326 7.947 0.379 RESID 24 (R): HA 2.809 2.809 3.074 -0.265 RESID 24 (R): H 8.743 8.743 8.661 0.082 RESID 25 (P): HA 4.013 4.013 4.501 -0.488 RESID 26 (S): HA 4.404 4.404 3.971 0.433 RESID 26 (S): H 8.389 8.389 8.548 -0.159 N HA C CA CB H RESID 3 (P): ----- 0.123 ----- ----- ----- ----- RESID 4 (P): ----- 0.230 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.276 RESID 6 (W): ----- 0.648 ----- ----- ----- 0.462 RESID 7 (E): ----- 0.292 ----- ----- ----- 1.074 RESID 8 (K): ----- 0.503 ----- ----- ----- 0.454 RESID 9 (R): ----- 0.157 ----- ----- ----- 0.330 RESID 10 (C): ----- 0.982 ----- ----- ----- 0.156 RESID 11 (F): ----- 0.330 ----- ----- ----- 1.399 RESID 12 (Y): ----- 0.902 ----- ----- ----- 0.666 RESID 13 (F): ----- 0.240 ----- ----- ----- 0.990 RESID 14 (N): ----- -0.889 ----- ----- ----- -0.363 RESID 15 (R): ----- -0.273 ----- ----- ----- -0.597 RESID 16 (I): ----- -0.046 ----- ----- ----- 0.155 RESID 17 (T): ----- -0.619 ----- ----- ----- -0.258 RESID 18 (G): ----- ----- ----- ----- ----- -0.607 RESID 19 (K): ----- -0.135 ----- ----- ----- -1.085 RESID 20 (R): ----- 0.935 ----- ----- ----- 0.354 RESID 21 (Q): ----- 0.481 ----- ----- ----- 0.628 RESID 22 (F): ----- 0.647 ----- ----- ----- 0.461 RESID 23 (E): ----- -0.127 ----- ----- ----- 0.379 RESID 24 (R): ----- -0.265 ----- ----- ----- 0.082 RESID 25 (P): ----- -0.488 ----- ----- ----- ----- RESID 26 (S): ----- 0.433 ----- ----- ----- -0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 27 Average Difference: -0.136 +/- 0.497 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: 0.635 ppm Count: 22 Average Difference: -0.256 +/- 0.595 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.303 0.415 RESID 2 (L): H 8.972 8.972 8.186 0.786 RESID 3 (P): HA 4.942 4.942 4.780 0.162 RESID 4 (P): HA 4.458 4.458 4.302 0.156 RESID 5 (G): H 8.946 8.946 8.502 0.444 RESID 6 (W): HA 5.260 5.260 4.573 0.687 RESID 6 (W): H 7.628 7.628 7.720 -0.092 RESID 7 (E): HA 4.919 4.919 4.550 0.369 RESID 7 (E): H 9.730 9.730 8.546 1.184 RESID 8 (K): HA 4.564 4.564 4.305 0.259 RESID 8 (K): H 9.146 9.146 8.511 0.635 RESID 9 (R): HA 4.660 4.660 4.434 0.226 RESID 9 (R): H 8.859 8.859 8.304 0.555 RESID 10 (C): HA 5.550 5.550 4.621 0.929 RESID 10 (C): H 8.591 8.591 8.518 0.073 RESID 11 (F): HA 4.986 4.986 5.182 -0.196 RESID 11 (F): H 8.846 8.846 7.891 0.955 RESID 12 (Y): HA 5.493 5.493 4.602 0.891 RESID 12 (Y): H 9.388 9.388 8.924 0.464 RESID 13 (F): HA 5.858 5.858 5.440 0.418 RESID 13 (F): H 9.655 9.655 8.940 0.715 RESID 14 (N): HA 4.300 4.300 4.954 -0.654 RESID 14 (N): H 8.431 8.431 8.845 -0.414 RESID 15 (R): HA 3.870 3.870 4.158 -0.288 RESID 15 (R): H 8.375 8.375 7.967 0.408 RESID 16 (I): HA 3.890 3.890 3.918 -0.028 RESID 16 (I): H 8.284 8.284 7.708 0.576 RESID 17 (T): HA 4.245 4.245 4.359 -0.114 RESID 17 (T): H 7.680 7.680 8.002 -0.322 RESID 18 (G): H 8.291 8.291 8.262 0.029 RESID 19 (K): HA 4.315 4.315 4.424 -0.109 RESID 19 (K): H 7.176 7.176 7.019 0.157 RESID 20 (R): HA 6.088 6.088 5.671 0.417 RESID 20 (R): H 8.614 8.614 8.448 0.166 RESID 21 (Q): HA 5.026 5.026 4.873 0.153 RESID 21 (Q): H 9.523 9.523 9.197 0.326 RESID 22 (F): HA 4.929 4.929 4.972 -0.043 RESID 22 (F): H 9.243 9.243 8.951 0.292 RESID 23 (E): HA 4.502 4.502 4.650 -0.148 RESID 23 (E): H 8.326 8.326 7.703 0.623 RESID 24 (R): HA 2.809 2.809 2.924 -0.115 RESID 24 (R): H 8.743 8.743 8.654 0.089 RESID 25 (P): HA 4.013 4.013 4.361 -0.348 RESID 26 (S): HA 4.404 4.404 4.020 0.384 RESID 26 (S): H 8.389 8.389 8.768 -0.379 N HA C CA CB H RESID 3 (P): ----- 0.162 ----- ----- ----- ----- RESID 4 (P): ----- 0.156 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.444 RESID 6 (W): ----- 0.687 ----- ----- ----- -0.092 RESID 7 (E): ----- 0.369 ----- ----- ----- 1.184 RESID 8 (K): ----- 0.259 ----- ----- ----- 0.635 RESID 9 (R): ----- 0.226 ----- ----- ----- 0.555 RESID 10 (C): ----- 0.929 ----- ----- ----- 0.073 RESID 11 (F): ----- -0.196 ----- ----- ----- 0.955 RESID 12 (Y): ----- 0.891 ----- ----- ----- 0.464 RESID 13 (F): ----- 0.418 ----- ----- ----- 0.715 RESID 14 (N): ----- -0.654 ----- ----- ----- -0.414 RESID 15 (R): ----- -0.288 ----- ----- ----- 0.408 RESID 16 (I): ----- -0.028 ----- ----- ----- 0.576 RESID 17 (T): ----- -0.114 ----- ----- ----- -0.322 RESID 18 (G): ----- ----- ----- ----- ----- 0.029 RESID 19 (K): ----- -0.109 ----- ----- ----- 0.157 RESID 20 (R): ----- 0.417 ----- ----- ----- 0.166 RESID 21 (Q): ----- 0.153 ----- ----- ----- 0.326 RESID 22 (F): ----- -0.043 ----- ----- ----- 0.292 RESID 23 (E): ----- -0.148 ----- ----- ----- 0.623 RESID 24 (R): ----- -0.115 ----- ----- ----- 0.089 RESID 25 (P): ----- -0.348 ----- ----- ----- ----- RESID 26 (S): ----- 0.384 ----- ----- ----- -0.379 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 27 Average Difference: -0.196 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 22 Average Difference: -0.331 +/- 0.422 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.183 0.535 RESID 2 (L): H 8.972 8.972 8.226 0.746 RESID 3 (P): HA 4.942 4.942 4.757 0.185 RESID 4 (P): HA 4.458 4.458 4.280 0.178 RESID 5 (G): H 8.946 8.946 8.622 0.324 RESID 6 (W): HA 5.260 5.260 4.912 0.348 RESID 6 (W): H 7.628 7.628 7.747 -0.119 RESID 7 (E): HA 4.919 4.919 4.521 0.398 RESID 7 (E): H 9.730 9.730 8.519 1.211 RESID 8 (K): HA 4.564 4.564 4.268 0.296 RESID 8 (K): H 9.146 9.146 8.456 0.690 RESID 9 (R): HA 4.660 4.660 4.680 -0.020 RESID 9 (R): H 8.859 8.859 8.481 0.378 RESID 10 (C): HA 5.550 5.550 4.872 0.678 RESID 10 (C): H 8.591 8.591 8.955 -0.364 RESID 11 (F): HA 4.986 4.986 5.062 -0.076 RESID 11 (F): H 8.846 8.846 8.027 0.819 RESID 12 (Y): HA 5.493 5.493 4.528 0.965 RESID 12 (Y): H 9.388 9.388 9.425 -0.037 RESID 13 (F): HA 5.858 5.858 5.678 0.180 RESID 13 (F): H 9.655 9.655 8.750 0.905 RESID 14 (N): HA 4.300 4.300 4.935 -0.635 RESID 14 (N): H 8.431 8.431 8.688 -0.257 RESID 15 (R): HA 3.870 3.870 4.285 -0.415 RESID 15 (R): H 8.375 8.375 8.206 0.169 RESID 16 (I): HA 3.890 3.890 3.933 -0.043 RESID 16 (I): H 8.284 8.284 7.828 0.456 RESID 17 (T): HA 4.245 4.245 4.446 -0.201 RESID 17 (T): H 7.680 7.680 7.810 -0.130 RESID 18 (G): H 8.291 8.291 7.879 0.412 RESID 19 (K): HA 4.315 4.315 4.094 0.221 RESID 19 (K): H 7.176 7.176 7.283 -0.107 RESID 20 (R): HA 6.088 6.088 5.700 0.388 RESID 20 (R): H 8.614 8.614 8.212 0.402 RESID 21 (Q): HA 5.026 5.026 4.655 0.371 RESID 21 (Q): H 9.523 9.523 8.924 0.599 RESID 22 (F): HA 4.929 4.929 5.048 -0.119 RESID 22 (F): H 9.243 9.243 8.915 0.328 RESID 23 (E): HA 4.502 4.502 4.661 -0.159 RESID 23 (E): H 8.326 8.326 7.805 0.521 RESID 24 (R): HA 2.809 2.809 2.709 0.100 RESID 24 (R): H 8.743 8.743 8.509 0.234 RESID 25 (P): HA 4.013 4.013 4.435 -0.422 RESID 26 (S): HA 4.404 4.404 4.336 0.068 RESID 26 (S): H 8.389 8.389 8.155 0.234 N HA C CA CB H RESID 3 (P): ----- 0.185 ----- ----- ----- ----- RESID 4 (P): ----- 0.178 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.324 RESID 6 (W): ----- 0.348 ----- ----- ----- -0.119 RESID 7 (E): ----- 0.398 ----- ----- ----- 1.211 RESID 8 (K): ----- 0.296 ----- ----- ----- 0.690 RESID 9 (R): ----- -0.020 ----- ----- ----- 0.378 RESID 10 (C): ----- 0.678 ----- ----- ----- -0.364 RESID 11 (F): ----- -0.076 ----- ----- ----- 0.819 RESID 12 (Y): ----- 0.965 ----- ----- ----- -0.037 RESID 13 (F): ----- 0.180 ----- ----- ----- 0.905 RESID 14 (N): ----- -0.635 ----- ----- ----- -0.257 RESID 15 (R): ----- -0.415 ----- ----- ----- 0.169 RESID 16 (I): ----- -0.043 ----- ----- ----- 0.456 RESID 17 (T): ----- -0.201 ----- ----- ----- -0.130 RESID 18 (G): ----- ----- ----- ----- ----- 0.412 RESID 19 (K): ----- 0.221 ----- ----- ----- -0.107 RESID 20 (R): ----- 0.388 ----- ----- ----- 0.402 RESID 21 (Q): ----- 0.371 ----- ----- ----- 0.599 RESID 22 (F): ----- -0.119 ----- ----- ----- 0.328 RESID 23 (E): ----- -0.159 ----- ----- ----- 0.521 RESID 24 (R): ----- 0.100 ----- ----- ----- 0.234 RESID 25 (P): ----- -0.422 ----- ----- ----- ----- RESID 26 (S): ----- 0.068 ----- ----- ----- 0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 27 Average Difference: -0.161 +/- 0.370 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: 0.518 ppm Count: 22 Average Difference: -0.337 +/- 0.402 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.315 0.403 RESID 2 (L): H 8.972 8.972 8.095 0.877 RESID 3 (P): HA 4.942 4.942 4.682 0.260 RESID 4 (P): HA 4.458 4.458 4.164 0.294 RESID 5 (G): H 8.946 8.946 8.444 0.502 RESID 6 (W): HA 5.260 5.260 4.559 0.701 RESID 6 (W): H 7.628 7.628 7.400 0.228 RESID 7 (E): HA 4.919 4.919 4.503 0.416 RESID 7 (E): H 9.730 9.730 8.590 1.140 RESID 8 (K): HA 4.564 4.564 4.100 0.464 RESID 8 (K): H 9.146 9.146 8.630 0.516 RESID 9 (R): HA 4.660 4.660 4.681 -0.021 RESID 9 (R): H 8.859 8.859 8.722 0.137 RESID 10 (C): HA 5.550 5.550 4.811 0.739 RESID 10 (C): H 8.591 8.591 9.092 -0.501 RESID 11 (F): HA 4.986 4.986 4.873 0.113 RESID 11 (F): H 8.846 8.846 7.851 0.995 RESID 12 (Y): HA 5.493 5.493 4.527 0.966 RESID 12 (Y): H 9.388 9.388 9.450 -0.062 RESID 13 (F): HA 5.858 5.858 5.662 0.196 RESID 13 (F): H 9.655 9.655 8.732 0.923 RESID 14 (N): HA 4.300 4.300 4.943 -0.643 RESID 14 (N): H 8.431 8.431 8.667 -0.236 RESID 15 (R): HA 3.870 3.870 4.284 -0.413 RESID 15 (R): H 8.375 8.375 8.231 0.144 RESID 16 (I): HA 3.890 3.890 3.959 -0.069 RESID 16 (I): H 8.284 8.284 7.882 0.402 RESID 17 (T): HA 4.245 4.245 4.434 -0.189 RESID 17 (T): H 7.680 7.680 7.708 -0.028 RESID 18 (G): H 8.291 8.291 7.824 0.467 RESID 19 (K): HA 4.315 4.315 4.092 0.223 RESID 19 (K): H 7.176 7.176 7.146 0.030 RESID 20 (R): HA 6.088 6.088 5.681 0.407 RESID 20 (R): H 8.614 8.614 8.248 0.366 RESID 21 (Q): HA 5.026 5.026 4.607 0.419 RESID 21 (Q): H 9.523 9.523 8.946 0.577 RESID 22 (F): HA 4.929 4.929 5.050 -0.121 RESID 22 (F): H 9.243 9.243 8.918 0.325 RESID 23 (E): HA 4.502 4.502 4.655 -0.153 RESID 23 (E): H 8.326 8.326 8.061 0.265 RESID 24 (R): HA 2.809 2.809 3.363 -0.554 RESID 24 (R): H 8.743 8.743 8.577 0.166 RESID 25 (P): HA 4.013 4.013 4.412 -0.399 RESID 26 (S): HA 4.404 4.404 4.097 0.307 RESID 26 (S): H 8.389 8.389 8.939 -0.550 N HA C CA CB H RESID 3 (P): ----- 0.260 ----- ----- ----- ----- RESID 4 (P): ----- 0.294 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.502 RESID 6 (W): ----- 0.701 ----- ----- ----- 0.228 RESID 7 (E): ----- 0.416 ----- ----- ----- 1.140 RESID 8 (K): ----- 0.464 ----- ----- ----- 0.516 RESID 9 (R): ----- -0.021 ----- ----- ----- 0.137 RESID 10 (C): ----- 0.739 ----- ----- ----- -0.501 RESID 11 (F): ----- 0.113 ----- ----- ----- 0.995 RESID 12 (Y): ----- 0.966 ----- ----- ----- -0.062 RESID 13 (F): ----- 0.196 ----- ----- ----- 0.923 RESID 14 (N): ----- -0.643 ----- ----- ----- -0.236 RESID 15 (R): ----- -0.413 ----- ----- ----- 0.144 RESID 16 (I): ----- -0.069 ----- ----- ----- 0.402 RESID 17 (T): ----- -0.189 ----- ----- ----- -0.028 RESID 18 (G): ----- ----- ----- ----- ----- 0.467 RESID 19 (K): ----- 0.223 ----- ----- ----- 0.030 RESID 20 (R): ----- 0.407 ----- ----- ----- 0.366 RESID 21 (Q): ----- 0.419 ----- ----- ----- 0.577 RESID 22 (F): ----- -0.121 ----- ----- ----- 0.325 RESID 23 (E): ----- -0.153 ----- ----- ----- 0.265 RESID 24 (R): ----- -0.554 ----- ----- ----- 0.166 RESID 25 (P): ----- -0.399 ----- ----- ----- ----- RESID 26 (S): ----- 0.307 ----- ----- ----- -0.550 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 27 Average Difference: -0.188 +/- 0.413 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: 0.530 ppm Count: 22 Average Difference: -0.304 +/- 0.445 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.322 0.396 RESID 2 (L): H 8.972 8.972 8.045 0.927 RESID 3 (P): HA 4.942 4.942 4.650 0.292 RESID 4 (P): HA 4.458 4.458 4.171 0.287 RESID 5 (G): H 8.946 8.946 8.451 0.495 RESID 6 (W): HA 5.260 5.260 4.595 0.665 RESID 6 (W): H 7.628 7.628 7.465 0.163 RESID 7 (E): HA 4.919 4.919 4.495 0.424 RESID 7 (E): H 9.730 9.730 8.441 1.289 RESID 8 (K): HA 4.564 4.564 4.233 0.331 RESID 8 (K): H 9.146 9.146 8.383 0.763 RESID 9 (R): HA 4.660 4.660 4.544 0.116 RESID 9 (R): H 8.859 8.859 8.272 0.587 RESID 10 (C): HA 5.550 5.550 4.793 0.757 RESID 10 (C): H 8.591 8.591 8.707 -0.116 RESID 11 (F): HA 4.986 4.986 5.285 -0.299 RESID 11 (F): H 8.846 8.846 7.705 1.141 RESID 12 (Y): HA 5.493 5.493 4.575 0.918 RESID 12 (Y): H 9.388 9.388 8.867 0.521 RESID 13 (F): HA 5.858 5.858 5.351 0.507 RESID 13 (F): H 9.655 9.655 8.904 0.751 RESID 14 (N): HA 4.300 4.300 4.927 -0.627 RESID 14 (N): H 8.431 8.431 8.854 -0.423 RESID 15 (R): HA 3.870 3.870 4.108 -0.238 RESID 15 (R): H 8.375 8.375 8.073 0.302 RESID 16 (I): HA 3.890 3.890 3.887 0.003 RESID 16 (I): H 8.284 8.284 7.723 0.561 RESID 17 (T): HA 4.245 4.245 4.379 -0.134 RESID 17 (T): H 7.680 7.680 7.899 -0.219 RESID 18 (G): H 8.291 8.291 8.054 0.237 RESID 19 (K): HA 4.315 4.315 4.405 -0.090 RESID 19 (K): H 7.176 7.176 7.093 0.083 RESID 20 (R): HA 6.088 6.088 5.545 0.543 RESID 20 (R): H 8.614 8.614 8.377 0.237 RESID 21 (Q): HA 5.026 5.026 4.628 0.398 RESID 21 (Q): H 9.523 9.523 9.090 0.433 RESID 22 (F): HA 4.929 4.929 5.038 -0.109 RESID 22 (F): H 9.243 9.243 8.868 0.375 RESID 23 (E): HA 4.502 4.502 4.641 -0.139 RESID 23 (E): H 8.326 8.326 7.606 0.720 RESID 24 (R): HA 2.809 2.809 2.737 0.072 RESID 24 (R): H 8.743 8.743 8.594 0.149 RESID 25 (P): HA 4.013 4.013 4.320 -0.307 RESID 26 (S): HA 4.404 4.404 3.981 0.423 RESID 26 (S): H 8.389 8.389 8.404 -0.015 N HA C CA CB H RESID 3 (P): ----- 0.292 ----- ----- ----- ----- RESID 4 (P): ----- 0.287 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.495 RESID 6 (W): ----- 0.665 ----- ----- ----- 0.163 RESID 7 (E): ----- 0.424 ----- ----- ----- 1.289 RESID 8 (K): ----- 0.331 ----- ----- ----- 0.763 RESID 9 (R): ----- 0.116 ----- ----- ----- 0.587 RESID 10 (C): ----- 0.757 ----- ----- ----- -0.116 RESID 11 (F): ----- -0.299 ----- ----- ----- 1.141 RESID 12 (Y): ----- 0.918 ----- ----- ----- 0.521 RESID 13 (F): ----- 0.507 ----- ----- ----- 0.751 RESID 14 (N): ----- -0.627 ----- ----- ----- -0.423 RESID 15 (R): ----- -0.238 ----- ----- ----- 0.302 RESID 16 (I): ----- 0.003 ----- ----- ----- 0.561 RESID 17 (T): ----- -0.134 ----- ----- ----- -0.219 RESID 18 (G): ----- ----- ----- ----- ----- 0.237 RESID 19 (K): ----- -0.090 ----- ----- ----- 0.083 RESID 20 (R): ----- 0.543 ----- ----- ----- 0.237 RESID 21 (Q): ----- 0.398 ----- ----- ----- 0.433 RESID 22 (F): ----- -0.109 ----- ----- ----- 0.375 RESID 23 (E): ----- -0.139 ----- ----- ----- 0.720 RESID 24 (R): ----- 0.072 ----- ----- ----- 0.149 RESID 25 (P): ----- -0.307 ----- ----- ----- ----- RESID 26 (S): ----- 0.423 ----- ----- ----- -0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 27 Average Difference: -0.214 +/- 0.378 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: 0.584 ppm Count: 22 Average Difference: -0.407 +/- 0.428 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.285 0.433 RESID 2 (L): H 8.972 8.972 8.264 0.708 RESID 3 (P): HA 4.942 4.942 4.778 0.164 RESID 4 (P): HA 4.458 4.458 4.350 0.108 RESID 5 (G): H 8.946 8.946 8.412 0.534 RESID 6 (W): HA 5.260 5.260 4.601 0.659 RESID 6 (W): H 7.628 7.628 7.708 -0.080 RESID 7 (E): HA 4.919 4.919 4.582 0.337 RESID 7 (E): H 9.730 9.730 8.662 1.068 RESID 8 (K): HA 4.564 4.564 4.263 0.301 RESID 8 (K): H 9.146 9.146 8.572 0.574 RESID 9 (R): HA 4.660 4.660 4.642 0.018 RESID 9 (R): H 8.859 8.859 8.560 0.299 RESID 10 (C): HA 5.550 5.550 4.819 0.731 RESID 10 (C): H 8.591 8.591 9.063 -0.472 RESID 11 (F): HA 4.986 4.986 4.789 0.197 RESID 11 (F): H 8.846 8.846 7.908 0.938 RESID 12 (Y): HA 5.493 5.493 4.485 1.008 RESID 12 (Y): H 9.388 9.388 9.433 -0.045 RESID 13 (F): HA 5.858 5.858 5.575 0.283 RESID 13 (F): H 9.655 9.655 8.712 0.943 RESID 14 (N): HA 4.300 4.300 4.895 -0.595 RESID 14 (N): H 8.431 8.431 8.685 -0.254 RESID 15 (R): HA 3.870 3.870 4.190 -0.320 RESID 15 (R): H 8.375 8.375 8.009 0.366 RESID 16 (I): HA 3.890 3.890 3.975 -0.085 RESID 16 (I): H 8.284 8.284 7.937 0.347 RESID 17 (T): HA 4.245 4.245 4.431 -0.186 RESID 17 (T): H 7.680 7.680 7.850 -0.170 RESID 18 (G): H 8.291 8.291 7.884 0.407 RESID 19 (K): HA 4.315 4.315 4.009 0.306 RESID 19 (K): H 7.176 7.176 7.177 -0.001 RESID 20 (R): HA 6.088 6.088 5.774 0.314 RESID 20 (R): H 8.614 8.614 8.352 0.262 RESID 21 (Q): HA 5.026 5.026 4.613 0.413 RESID 21 (Q): H 9.523 9.523 9.011 0.512 RESID 22 (F): HA 4.929 4.929 5.030 -0.101 RESID 22 (F): H 9.243 9.243 8.915 0.328 RESID 23 (E): HA 4.502 4.502 4.668 -0.166 RESID 23 (E): H 8.326 8.326 8.072 0.254 RESID 24 (R): HA 2.809 2.809 3.358 -0.549 RESID 24 (R): H 8.743 8.743 8.563 0.180 RESID 25 (P): HA 4.013 4.013 4.430 -0.417 RESID 26 (S): HA 4.404 4.404 3.978 0.426 RESID 26 (S): H 8.389 8.389 8.407 -0.018 N HA C CA CB H RESID 3 (P): ----- 0.164 ----- ----- ----- ----- RESID 4 (P): ----- 0.108 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.534 RESID 6 (W): ----- 0.659 ----- ----- ----- -0.080 RESID 7 (E): ----- 0.337 ----- ----- ----- 1.068 RESID 8 (K): ----- 0.301 ----- ----- ----- 0.574 RESID 9 (R): ----- 0.018 ----- ----- ----- 0.299 RESID 10 (C): ----- 0.731 ----- ----- ----- -0.472 RESID 11 (F): ----- 0.197 ----- ----- ----- 0.938 RESID 12 (Y): ----- 1.008 ----- ----- ----- -0.045 RESID 13 (F): ----- 0.283 ----- ----- ----- 0.943 RESID 14 (N): ----- -0.595 ----- ----- ----- -0.254 RESID 15 (R): ----- -0.320 ----- ----- ----- 0.366 RESID 16 (I): ----- -0.085 ----- ----- ----- 0.347 RESID 17 (T): ----- -0.186 ----- ----- ----- -0.170 RESID 18 (G): ----- ----- ----- ----- ----- 0.407 RESID 19 (K): ----- 0.306 ----- ----- ----- -0.001 RESID 20 (R): ----- 0.314 ----- ----- ----- 0.262 RESID 21 (Q): ----- 0.413 ----- ----- ----- 0.512 RESID 22 (F): ----- -0.101 ----- ----- ----- 0.328 RESID 23 (E): ----- -0.166 ----- ----- ----- 0.254 RESID 24 (R): ----- -0.549 ----- ----- ----- 0.180 RESID 25 (P): ----- -0.417 ----- ----- ----- ----- RESID 26 (S): ----- 0.426 ----- ----- ----- -0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 27 Average Difference: -0.196 +/- 0.417 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: 22 Average Difference: -0.304 +/- 0.400 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.255 0.463 RESID 2 (L): H 8.972 8.972 8.232 0.740 RESID 3 (P): HA 4.942 4.942 4.792 0.150 RESID 4 (P): HA 4.458 4.458 4.361 0.097 RESID 5 (G): H 8.946 8.946 8.416 0.530 RESID 6 (W): HA 5.260 5.260 4.561 0.699 RESID 6 (W): H 7.628 7.628 7.708 -0.080 RESID 7 (E): HA 4.919 4.919 4.548 0.371 RESID 7 (E): H 9.730 9.730 8.576 1.154 RESID 8 (K): HA 4.564 4.564 4.306 0.258 RESID 8 (K): H 9.146 9.146 8.444 0.702 RESID 9 (R): HA 4.660 4.660 4.566 0.094 RESID 9 (R): H 8.859 8.859 8.360 0.499 RESID 10 (C): HA 5.550 5.550 4.876 0.674 RESID 10 (C): H 8.591 8.591 8.830 -0.239 RESID 11 (F): HA 4.986 4.986 5.167 -0.181 RESID 11 (F): H 8.846 8.846 8.172 0.674 RESID 12 (Y): HA 5.493 5.493 4.545 0.948 RESID 12 (Y): H 9.388 9.388 9.474 -0.086 RESID 13 (F): HA 5.858 5.858 5.577 0.281 RESID 13 (F): H 9.655 9.655 8.783 0.872 RESID 14 (N): HA 4.300 4.300 4.906 -0.606 RESID 14 (N): H 8.431 8.431 8.809 -0.378 RESID 15 (R): HA 3.870 3.870 4.201 -0.331 RESID 15 (R): H 8.375 8.375 8.100 0.275 RESID 16 (I): HA 3.890 3.890 3.951 -0.061 RESID 16 (I): H 8.284 8.284 7.917 0.367 RESID 17 (T): HA 4.245 4.245 4.419 -0.174 RESID 17 (T): H 7.680 7.680 7.898 -0.218 RESID 18 (G): H 8.291 8.291 7.851 0.440 RESID 19 (K): HA 4.315 4.315 4.035 0.280 RESID 19 (K): H 7.176 7.176 7.205 -0.029 RESID 20 (R): HA 6.088 6.088 5.777 0.311 RESID 20 (R): H 8.614 8.614 8.312 0.302 RESID 21 (Q): HA 5.026 5.026 4.616 0.410 RESID 21 (Q): H 9.523 9.523 8.891 0.632 RESID 22 (F): HA 4.929 4.929 5.090 -0.161 RESID 22 (F): H 9.243 9.243 8.861 0.382 RESID 23 (E): HA 4.502 4.502 4.660 -0.158 RESID 23 (E): H 8.326 8.326 7.837 0.489 RESID 24 (R): HA 2.809 2.809 2.762 0.047 RESID 24 (R): H 8.743 8.743 8.515 0.228 RESID 25 (P): HA 4.013 4.013 4.457 -0.444 RESID 26 (S): HA 4.404 4.404 3.909 0.495 RESID 26 (S): H 8.389 8.389 8.795 -0.406 N HA C CA CB H RESID 3 (P): ----- 0.150 ----- ----- ----- ----- RESID 4 (P): ----- 0.097 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.530 RESID 6 (W): ----- 0.699 ----- ----- ----- -0.080 RESID 7 (E): ----- 0.371 ----- ----- ----- 1.154 RESID 8 (K): ----- 0.258 ----- ----- ----- 0.702 RESID 9 (R): ----- 0.094 ----- ----- ----- 0.499 RESID 10 (C): ----- 0.674 ----- ----- ----- -0.239 RESID 11 (F): ----- -0.181 ----- ----- ----- 0.674 RESID 12 (Y): ----- 0.948 ----- ----- ----- -0.086 RESID 13 (F): ----- 0.281 ----- ----- ----- 0.872 RESID 14 (N): ----- -0.606 ----- ----- ----- -0.378 RESID 15 (R): ----- -0.331 ----- ----- ----- 0.275 RESID 16 (I): ----- -0.061 ----- ----- ----- 0.367 RESID 17 (T): ----- -0.174 ----- ----- ----- -0.218 RESID 18 (G): ----- ----- ----- ----- ----- 0.440 RESID 19 (K): ----- 0.280 ----- ----- ----- -0.029 RESID 20 (R): ----- 0.311 ----- ----- ----- 0.302 RESID 21 (Q): ----- 0.410 ----- ----- ----- 0.632 RESID 22 (F): ----- -0.161 ----- ----- ----- 0.382 RESID 23 (E): ----- -0.158 ----- ----- ----- 0.489 RESID 24 (R): ----- 0.047 ----- ----- ----- 0.228 RESID 25 (P): ----- -0.444 ----- ----- ----- ----- RESID 26 (S): ----- 0.495 ----- ----- ----- -0.406 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 27 Average Difference: -0.200 +/- 0.395 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: 22 Average Difference: -0.311 +/- 0.422 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.311 0.407 RESID 2 (L): H 8.972 8.972 8.097 0.875 RESID 3 (P): HA 4.942 4.942 4.648 0.294 RESID 4 (P): HA 4.458 4.458 4.171 0.287 RESID 5 (G): H 8.946 8.946 8.617 0.329 RESID 6 (W): HA 5.260 5.260 4.581 0.679 RESID 6 (W): H 7.628 7.628 7.524 0.104 RESID 7 (E): HA 4.919 4.919 4.512 0.407 RESID 7 (E): H 9.730 9.730 8.445 1.285 RESID 8 (K): HA 4.564 4.564 4.089 0.475 RESID 8 (K): H 9.146 9.146 8.596 0.550 RESID 9 (R): HA 4.660 4.660 4.593 0.067 RESID 9 (R): H 8.859 8.859 8.587 0.272 RESID 10 (C): HA 5.550 5.550 4.540 1.010 RESID 10 (C): H 8.591 8.591 8.490 0.101 RESID 11 (F): HA 4.986 4.986 4.712 0.274 RESID 11 (F): H 8.846 8.846 7.627 1.219 RESID 12 (Y): HA 5.493 5.493 4.509 0.984 RESID 12 (Y): H 9.388 9.388 9.507 -0.119 RESID 13 (F): HA 5.858 5.858 5.605 0.253 RESID 13 (F): H 9.655 9.655 8.761 0.894 RESID 14 (N): HA 4.300 4.300 4.912 -0.612 RESID 14 (N): H 8.431 8.431 8.766 -0.335 RESID 15 (R): HA 3.870 3.870 4.235 -0.365 RESID 15 (R): H 8.375 8.375 8.149 0.226 RESID 16 (I): HA 3.890 3.890 3.963 -0.073 RESID 16 (I): H 8.284 8.284 7.925 0.359 RESID 17 (T): HA 4.245 4.245 4.443 -0.198 RESID 17 (T): H 7.680 7.680 7.981 -0.301 RESID 18 (G): H 8.291 8.291 7.746 0.545 RESID 19 (K): HA 4.315 4.315 4.011 0.304 RESID 19 (K): H 7.176 7.176 7.285 -0.109 RESID 20 (R): HA 6.088 6.088 5.888 0.200 RESID 20 (R): H 8.614 8.614 8.388 0.226 RESID 21 (Q): HA 5.026 5.026 4.843 0.183 RESID 21 (Q): H 9.523 9.523 9.181 0.342 RESID 22 (F): HA 4.929 4.929 5.098 -0.169 RESID 22 (F): H 9.243 9.243 9.131 0.112 RESID 23 (E): HA 4.502 4.502 4.672 -0.170 RESID 23 (E): H 8.326 8.326 8.080 0.246 RESID 24 (R): HA 2.809 2.809 3.383 -0.574 RESID 24 (R): H 8.743 8.743 8.561 0.182 RESID 25 (P): HA 4.013 4.013 4.407 -0.394 RESID 26 (S): HA 4.404 4.404 3.966 0.438 RESID 26 (S): H 8.389 8.389 8.513 -0.124 N HA C CA CB H RESID 3 (P): ----- 0.294 ----- ----- ----- ----- RESID 4 (P): ----- 0.287 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.329 RESID 6 (W): ----- 0.679 ----- ----- ----- 0.104 RESID 7 (E): ----- 0.407 ----- ----- ----- 1.285 RESID 8 (K): ----- 0.475 ----- ----- ----- 0.550 RESID 9 (R): ----- 0.067 ----- ----- ----- 0.272 RESID 10 (C): ----- 1.010 ----- ----- ----- 0.101 RESID 11 (F): ----- 0.274 ----- ----- ----- 1.219 RESID 12 (Y): ----- 0.984 ----- ----- ----- -0.119 RESID 13 (F): ----- 0.253 ----- ----- ----- 0.894 RESID 14 (N): ----- -0.612 ----- ----- ----- -0.335 RESID 15 (R): ----- -0.365 ----- ----- ----- 0.226 RESID 16 (I): ----- -0.073 ----- ----- ----- 0.359 RESID 17 (T): ----- -0.198 ----- ----- ----- -0.301 RESID 18 (G): ----- ----- ----- ----- ----- 0.545 RESID 19 (K): ----- 0.304 ----- ----- ----- -0.109 RESID 20 (R): ----- 0.200 ----- ----- ----- 0.226 RESID 21 (Q): ----- 0.183 ----- ----- ----- 0.342 RESID 22 (F): ----- -0.169 ----- ----- ----- 0.112 RESID 23 (E): ----- -0.170 ----- ----- ----- 0.246 RESID 24 (R): ----- -0.574 ----- ----- ----- 0.182 RESID 25 (P): ----- -0.394 ----- ----- ----- ----- RESID 26 (S): ----- 0.438 ----- ----- ----- -0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 27 Average Difference: -0.206 +/- 0.431 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: 0.531 ppm Count: 22 Average Difference: -0.313 +/- 0.439 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.251 0.467 RESID 2 (L): H 8.972 8.972 8.258 0.714 RESID 3 (P): HA 4.942 4.942 4.793 0.149 RESID 4 (P): HA 4.458 4.458 4.362 0.096 RESID 5 (G): H 8.946 8.946 8.412 0.534 RESID 6 (W): HA 5.260 5.260 4.623 0.637 RESID 6 (W): H 7.628 7.628 7.711 -0.083 RESID 7 (E): HA 4.919 4.919 4.456 0.463 RESID 7 (E): H 9.730 9.730 8.482 1.248 RESID 8 (K): HA 4.564 4.564 4.351 0.213 RESID 8 (K): H 9.146 9.146 8.492 0.654 RESID 9 (R): HA 4.660 4.660 4.475 0.185 RESID 9 (R): H 8.859 8.859 8.402 0.457 RESID 10 (C): HA 5.550 5.550 4.835 0.715 RESID 10 (C): H 8.591 8.591 8.911 -0.320 RESID 11 (F): HA 4.986 4.986 5.207 -0.221 RESID 11 (F): H 8.846 8.846 8.140 0.706 RESID 12 (Y): HA 5.493 5.493 4.517 0.976 RESID 12 (Y): H 9.388 9.388 9.450 -0.062 RESID 13 (F): HA 5.858 5.858 5.695 0.163 RESID 13 (F): H 9.655 9.655 8.711 0.944 RESID 14 (N): HA 4.300 4.300 4.939 -0.639 RESID 14 (N): H 8.431 8.431 8.651 -0.220 RESID 15 (R): HA 3.870 3.870 4.279 -0.409 RESID 15 (R): H 8.375 8.375 8.250 0.125 RESID 16 (I): HA 3.890 3.890 3.933 -0.043 RESID 16 (I): H 8.284 8.284 7.811 0.473 RESID 17 (T): HA 4.245 4.245 4.452 -0.207 RESID 17 (T): H 7.680 7.680 7.755 -0.075 RESID 18 (G): H 8.291 8.291 7.968 0.323 RESID 19 (K): HA 4.315 4.315 4.086 0.229 RESID 19 (K): H 7.176 7.176 7.093 0.083 RESID 20 (R): HA 6.088 6.088 5.739 0.349 RESID 20 (R): H 8.614 8.614 8.192 0.422 RESID 21 (Q): HA 5.026 5.026 4.570 0.456 RESID 21 (Q): H 9.523 9.523 8.873 0.650 RESID 22 (F): HA 4.929 4.929 5.134 -0.205 RESID 22 (F): H 9.243 9.243 8.826 0.417 RESID 23 (E): HA 4.502 4.502 4.665 -0.163 RESID 23 (E): H 8.326 8.326 7.980 0.346 RESID 24 (R): HA 2.809 2.809 3.295 -0.486 RESID 24 (R): H 8.743 8.743 8.570 0.173 RESID 25 (P): HA 4.013 4.013 4.402 -0.389 RESID 26 (S): HA 4.404 4.404 4.325 0.079 RESID 26 (S): H 8.389 8.389 8.460 -0.071 N HA C CA CB H RESID 3 (P): ----- 0.149 ----- ----- ----- ----- RESID 4 (P): ----- 0.096 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.534 RESID 6 (W): ----- 0.637 ----- ----- ----- -0.083 RESID 7 (E): ----- 0.463 ----- ----- ----- 1.248 RESID 8 (K): ----- 0.213 ----- ----- ----- 0.654 RESID 9 (R): ----- 0.185 ----- ----- ----- 0.457 RESID 10 (C): ----- 0.715 ----- ----- ----- -0.320 RESID 11 (F): ----- -0.221 ----- ----- ----- 0.706 RESID 12 (Y): ----- 0.976 ----- ----- ----- -0.062 RESID 13 (F): ----- 0.163 ----- ----- ----- 0.944 RESID 14 (N): ----- -0.639 ----- ----- ----- -0.220 RESID 15 (R): ----- -0.409 ----- ----- ----- 0.125 RESID 16 (I): ----- -0.043 ----- ----- ----- 0.473 RESID 17 (T): ----- -0.207 ----- ----- ----- -0.075 RESID 18 (G): ----- ----- ----- ----- ----- 0.323 RESID 19 (K): ----- 0.229 ----- ----- ----- 0.083 RESID 20 (R): ----- 0.349 ----- ----- ----- 0.422 RESID 21 (Q): ----- 0.456 ----- ----- ----- 0.650 RESID 22 (F): ----- -0.205 ----- ----- ----- 0.417 RESID 23 (E): ----- -0.163 ----- ----- ----- 0.346 RESID 24 (R): ----- -0.486 ----- ----- ----- 0.173 RESID 25 (P): ----- -0.389 ----- ----- ----- ----- RESID 26 (S): ----- 0.079 ----- ----- ----- -0.071 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: 27 Average Difference: -0.152 +/- 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: 0.515 ppm Count: 22 Average Difference: -0.338 +/- 0.397 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.295 0.423 RESID 2 (L): H 8.972 8.972 8.088 0.884 RESID 3 (P): HA 4.942 4.942 4.654 0.288 RESID 4 (P): HA 4.458 4.458 4.167 0.291 RESID 5 (G): H 8.946 8.946 8.766 0.180 RESID 6 (W): HA 5.260 5.260 4.561 0.699 RESID 6 (W): H 7.628 7.628 7.468 0.160 RESID 7 (E): HA 4.919 4.919 4.528 0.391 RESID 7 (E): H 9.730 9.730 8.474 1.256 RESID 8 (K): HA 4.564 4.564 4.128 0.436 RESID 8 (K): H 9.146 9.146 8.611 0.535 RESID 9 (R): HA 4.660 4.660 4.485 0.175 RESID 9 (R): H 8.859 8.859 8.477 0.382 RESID 10 (C): HA 5.550 5.550 4.578 0.972 RESID 10 (C): H 8.591 8.591 8.483 0.108 RESID 11 (F): HA 4.986 4.986 5.264 -0.278 RESID 11 (F): H 8.846 8.846 7.722 1.124 RESID 12 (Y): HA 5.493 5.493 4.608 0.885 RESID 12 (Y): H 9.388 9.388 8.951 0.437 RESID 13 (F): HA 5.858 5.858 5.432 0.426 RESID 13 (F): H 9.655 9.655 8.937 0.718 RESID 14 (N): HA 4.300 4.300 4.955 -0.655 RESID 14 (N): H 8.431 8.431 8.850 -0.419 RESID 15 (R): HA 3.870 3.870 4.170 -0.300 RESID 15 (R): H 8.375 8.375 7.982 0.393 RESID 16 (I): HA 3.890 3.890 3.917 -0.027 RESID 16 (I): H 8.284 8.284 7.688 0.596 RESID 17 (T): HA 4.245 4.245 4.368 -0.123 RESID 17 (T): H 7.680 7.680 7.931 -0.251 RESID 18 (G): H 8.291 8.291 7.998 0.293 RESID 19 (K): HA 4.315 4.315 4.448 -0.133 RESID 19 (K): H 7.176 7.176 7.018 0.158 RESID 20 (R): HA 6.088 6.088 5.659 0.429 RESID 20 (R): H 8.614 8.614 8.444 0.170 RESID 21 (Q): HA 5.026 5.026 4.877 0.149 RESID 21 (Q): H 9.523 9.523 9.165 0.358 RESID 22 (F): HA 4.929 4.929 5.114 -0.185 RESID 22 (F): H 9.243 9.243 8.958 0.285 RESID 23 (E): HA 4.502 4.502 4.639 -0.137 RESID 23 (E): H 8.326 8.326 7.673 0.652 RESID 24 (R): HA 2.809 2.809 2.690 0.119 RESID 24 (R): H 8.743 8.743 8.575 0.168 RESID 25 (P): HA 4.013 4.013 4.575 -0.562 RESID 26 (S): HA 4.404 4.404 4.376 0.028 RESID 26 (S): H 8.389 8.389 8.369 0.020 N HA C CA CB H RESID 3 (P): ----- 0.288 ----- ----- ----- ----- RESID 4 (P): ----- 0.291 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.180 RESID 6 (W): ----- 0.699 ----- ----- ----- 0.160 RESID 7 (E): ----- 0.391 ----- ----- ----- 1.256 RESID 8 (K): ----- 0.436 ----- ----- ----- 0.535 RESID 9 (R): ----- 0.175 ----- ----- ----- 0.382 RESID 10 (C): ----- 0.972 ----- ----- ----- 0.108 RESID 11 (F): ----- -0.278 ----- ----- ----- 1.124 RESID 12 (Y): ----- 0.885 ----- ----- ----- 0.437 RESID 13 (F): ----- 0.426 ----- ----- ----- 0.718 RESID 14 (N): ----- -0.655 ----- ----- ----- -0.419 RESID 15 (R): ----- -0.300 ----- ----- ----- 0.393 RESID 16 (I): ----- -0.027 ----- ----- ----- 0.596 RESID 17 (T): ----- -0.123 ----- ----- ----- -0.251 RESID 18 (G): ----- ----- ----- ----- ----- 0.293 RESID 19 (K): ----- -0.133 ----- ----- ----- 0.158 RESID 20 (R): ----- 0.429 ----- ----- ----- 0.170 RESID 21 (Q): ----- 0.149 ----- ----- ----- 0.358 RESID 22 (F): ----- -0.185 ----- ----- ----- 0.285 RESID 23 (E): ----- -0.137 ----- ----- ----- 0.652 RESID 24 (R): ----- 0.119 ----- ----- ----- 0.168 RESID 25 (P): ----- -0.562 ----- ----- ----- ----- RESID 26 (S): ----- 0.028 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 27 Average Difference: -0.177 +/- 0.407 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: 0.539 ppm Count: 22 Average Difference: -0.373 +/- 0.398 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.328 0.390 RESID 2 (L): H 8.972 8.972 8.101 0.871 RESID 3 (P): HA 4.942 4.942 4.684 0.258 RESID 4 (P): HA 4.458 4.458 4.171 0.287 RESID 5 (G): H 8.946 8.946 8.766 0.180 RESID 6 (W): HA 5.260 5.260 4.567 0.693 RESID 6 (W): H 7.628 7.628 7.460 0.168 RESID 7 (E): HA 4.919 4.919 4.560 0.359 RESID 7 (E): H 9.730 9.730 8.593 1.137 RESID 8 (K): HA 4.564 4.564 4.084 0.480 RESID 8 (K): H 9.146 9.146 8.666 0.480 RESID 9 (R): HA 4.660 4.660 4.568 0.092 RESID 9 (R): H 8.859 8.859 8.602 0.257 RESID 10 (C): HA 5.550 5.550 4.534 1.016 RESID 10 (C): H 8.591 8.591 8.662 -0.071 RESID 11 (F): HA 4.986 4.986 4.874 0.112 RESID 11 (F): H 8.846 8.846 7.583 1.263 RESID 12 (Y): HA 5.493 5.493 4.506 0.987 RESID 12 (Y): H 9.388 9.388 9.499 -0.111 RESID 13 (F): HA 5.858 5.858 5.592 0.266 RESID 13 (F): H 9.655 9.655 8.780 0.874 RESID 14 (N): HA 4.300 4.300 4.922 -0.622 RESID 14 (N): H 8.431 8.431 8.692 -0.261 RESID 15 (R): HA 3.870 3.870 4.227 -0.357 RESID 15 (R): H 8.375 8.375 8.117 0.258 RESID 16 (I): HA 3.890 3.890 3.932 -0.042 RESID 16 (I): H 8.284 8.284 7.879 0.405 RESID 17 (T): HA 4.245 4.245 4.454 -0.209 RESID 17 (T): H 7.680 7.680 8.013 -0.333 RESID 18 (G): H 8.291 8.291 7.857 0.434 RESID 19 (K): HA 4.315 4.315 4.073 0.242 RESID 19 (K): H 7.176 7.176 7.253 -0.077 RESID 20 (R): HA 6.088 6.088 5.904 0.184 RESID 20 (R): H 8.614 8.614 8.336 0.278 RESID 21 (Q): HA 5.026 5.026 4.861 0.165 RESID 21 (Q): H 9.523 9.523 9.130 0.393 RESID 22 (F): HA 4.929 4.929 5.077 -0.148 RESID 22 (F): H 9.243 9.243 9.112 0.131 RESID 23 (E): HA 4.502 4.502 4.666 -0.164 RESID 23 (E): H 8.326 8.326 7.877 0.449 RESID 24 (R): HA 2.809 2.809 2.843 -0.034 RESID 24 (R): H 8.743 8.743 8.508 0.235 RESID 25 (P): HA 4.013 4.013 4.398 -0.385 RESID 26 (S): HA 4.404 4.404 4.418 -0.014 RESID 26 (S): H 8.389 8.389 8.300 0.089 N HA C CA CB H RESID 3 (P): ----- 0.258 ----- ----- ----- ----- RESID 4 (P): ----- 0.287 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.180 RESID 6 (W): ----- 0.693 ----- ----- ----- 0.168 RESID 7 (E): ----- 0.359 ----- ----- ----- 1.137 RESID 8 (K): ----- 0.480 ----- ----- ----- 0.480 RESID 9 (R): ----- 0.092 ----- ----- ----- 0.257 RESID 10 (C): ----- 1.016 ----- ----- ----- -0.071 RESID 11 (F): ----- 0.112 ----- ----- ----- 1.263 RESID 12 (Y): ----- 0.987 ----- ----- ----- -0.111 RESID 13 (F): ----- 0.266 ----- ----- ----- 0.874 RESID 14 (N): ----- -0.622 ----- ----- ----- -0.261 RESID 15 (R): ----- -0.357 ----- ----- ----- 0.258 RESID 16 (I): ----- -0.042 ----- ----- ----- 0.405 RESID 17 (T): ----- -0.209 ----- ----- ----- -0.333 RESID 18 (G): ----- ----- ----- ----- ----- 0.434 RESID 19 (K): ----- 0.242 ----- ----- ----- -0.077 RESID 20 (R): ----- 0.184 ----- ----- ----- 0.278 RESID 21 (Q): ----- 0.165 ----- ----- ----- 0.393 RESID 22 (F): ----- -0.148 ----- ----- ----- 0.131 RESID 23 (E): ----- -0.164 ----- ----- ----- 0.449 RESID 24 (R): ----- -0.034 ----- ----- ----- 0.235 RESID 25 (P): ----- -0.385 ----- ----- ----- ----- RESID 26 (S): ----- -0.014 ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 27 Average Difference: -0.196 +/- 0.401 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: 0.518 ppm Count: 22 Average Difference: -0.320 +/- 0.417 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.301 0.417 RESID 2 (L): H 8.972 8.972 8.056 0.916 RESID 3 (P): HA 4.942 4.942 4.648 0.294 RESID 4 (P): HA 4.458 4.458 4.304 0.154 RESID 5 (G): H 8.946 8.946 8.565 0.381 RESID 6 (W): HA 5.260 5.260 4.565 0.695 RESID 6 (W): H 7.628 7.628 7.518 0.110 RESID 7 (E): HA 4.919 4.919 4.558 0.361 RESID 7 (E): H 9.730 9.730 8.562 1.168 RESID 8 (K): HA 4.564 4.564 4.117 0.447 RESID 8 (K): H 9.146 9.146 8.595 0.551 RESID 9 (R): HA 4.660 4.660 4.743 -0.083 RESID 9 (R): H 8.859 8.859 8.671 0.188 RESID 10 (C): HA 5.550 5.550 4.709 0.841 RESID 10 (C): H 8.591 8.591 8.966 -0.375 RESID 11 (F): HA 4.986 4.986 5.174 -0.188 RESID 11 (F): H 8.846 8.846 7.624 1.222 RESID 12 (Y): HA 5.493 5.493 4.596 0.897 RESID 12 (Y): H 9.388 9.388 8.795 0.593 RESID 13 (F): HA 5.858 5.858 5.528 0.330 RESID 13 (F): H 9.655 9.655 8.897 0.758 RESID 14 (N): HA 4.300 4.300 4.912 -0.612 RESID 14 (N): H 8.431 8.431 8.785 -0.354 RESID 15 (R): HA 3.870 3.870 4.159 -0.289 RESID 15 (R): H 8.375 8.375 8.154 0.221 RESID 16 (I): HA 3.890 3.890 3.882 0.008 RESID 16 (I): H 8.284 8.284 7.736 0.548 RESID 17 (T): HA 4.245 4.245 4.412 -0.167 RESID 17 (T): H 7.680 7.680 7.792 -0.112 RESID 18 (G): H 8.291 8.291 7.989 0.302 RESID 19 (K): HA 4.315 4.315 4.389 -0.074 RESID 19 (K): H 7.176 7.176 7.828 -0.652 RESID 20 (R): HA 6.088 6.088 5.552 0.536 RESID 20 (R): H 8.614 8.614 8.273 0.341 RESID 21 (Q): HA 5.026 5.026 4.583 0.443 RESID 21 (Q): H 9.523 9.523 9.090 0.433 RESID 22 (F): HA 4.929 4.929 4.935 -0.006 RESID 22 (F): H 9.243 9.243 8.812 0.431 RESID 23 (E): HA 4.502 4.502 4.674 -0.172 RESID 23 (E): H 8.326 8.326 7.641 0.685 RESID 24 (R): HA 2.809 2.809 2.831 -0.022 RESID 24 (R): H 8.743 8.743 8.616 0.127 RESID 25 (P): HA 4.013 4.013 4.399 -0.386 RESID 26 (S): HA 4.404 4.404 4.367 0.037 RESID 26 (S): H 8.389 8.389 8.210 0.179 N HA C CA CB H RESID 3 (P): ----- 0.294 ----- ----- ----- ----- RESID 4 (P): ----- 0.154 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.381 RESID 6 (W): ----- 0.695 ----- ----- ----- 0.110 RESID 7 (E): ----- 0.361 ----- ----- ----- 1.168 RESID 8 (K): ----- 0.447 ----- ----- ----- 0.551 RESID 9 (R): ----- -0.083 ----- ----- ----- 0.188 RESID 10 (C): ----- 0.841 ----- ----- ----- -0.375 RESID 11 (F): ----- -0.188 ----- ----- ----- 1.222 RESID 12 (Y): ----- 0.897 ----- ----- ----- 0.593 RESID 13 (F): ----- 0.330 ----- ----- ----- 0.758 RESID 14 (N): ----- -0.612 ----- ----- ----- -0.354 RESID 15 (R): ----- -0.289 ----- ----- ----- 0.221 RESID 16 (I): ----- 0.008 ----- ----- ----- 0.548 RESID 17 (T): ----- -0.167 ----- ----- ----- -0.112 RESID 18 (G): ----- ----- ----- ----- ----- 0.302 RESID 19 (K): ----- -0.074 ----- ----- ----- -0.652 RESID 20 (R): ----- 0.536 ----- ----- ----- 0.341 RESID 21 (Q): ----- 0.443 ----- ----- ----- 0.433 RESID 22 (F): ----- -0.006 ----- ----- ----- 0.431 RESID 23 (E): ----- -0.172 ----- ----- ----- 0.685 RESID 24 (R): ----- -0.022 ----- ----- ----- 0.127 RESID 25 (P): ----- -0.386 ----- ----- ----- ----- RESID 26 (S): ----- 0.037 ----- ----- ----- 0.179 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: 27 Average Difference: -0.189 +/- 0.385 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: 0.575 ppm Count: 22 Average Difference: -0.348 +/- 0.468 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.312 0.406 RESID 2 (L): H 8.972 8.972 8.175 0.797 RESID 3 (P): HA 4.942 4.942 4.783 0.159 RESID 4 (P): HA 4.458 4.458 4.357 0.101 RESID 5 (G): H 8.946 8.946 8.427 0.519 RESID 6 (W): HA 5.260 5.260 4.629 0.631 RESID 6 (W): H 7.628 7.628 7.761 -0.133 RESID 7 (E): HA 4.919 4.919 4.542 0.377 RESID 7 (E): H 9.730 9.730 8.574 1.156 RESID 8 (K): HA 4.564 4.564 4.305 0.259 RESID 8 (K): H 9.146 9.146 8.548 0.598 RESID 9 (R): HA 4.660 4.660 4.501 0.159 RESID 9 (R): H 8.859 8.859 8.450 0.409 RESID 10 (C): HA 5.550 5.550 4.555 0.995 RESID 10 (C): H 8.591 8.591 8.704 -0.113 RESID 11 (F): HA 4.986 4.986 5.030 -0.044 RESID 11 (F): H 8.846 8.846 7.666 1.180 RESID 12 (Y): HA 5.493 5.493 4.588 0.905 RESID 12 (Y): H 9.388 9.388 8.974 0.414 RESID 13 (F): HA 5.858 5.858 5.423 0.435 RESID 13 (F): H 9.655 9.655 8.919 0.736 RESID 14 (N): HA 4.300 4.300 4.939 -0.639 RESID 14 (N): H 8.431 8.431 8.842 -0.411 RESID 15 (R): HA 3.870 3.870 4.106 -0.236 RESID 15 (R): H 8.375 8.375 8.086 0.289 RESID 16 (I): HA 3.890 3.890 3.894 -0.004 RESID 16 (I): H 8.284 8.284 7.738 0.546 RESID 17 (T): HA 4.245 4.245 4.390 -0.145 RESID 17 (T): H 7.680 7.680 7.879 -0.199 RESID 18 (G): H 8.291 8.291 8.090 0.201 RESID 19 (K): HA 4.315 4.315 4.471 -0.156 RESID 19 (K): H 7.176 7.176 7.092 0.084 RESID 20 (R): HA 6.088 6.088 5.679 0.409 RESID 20 (R): H 8.614 8.614 8.461 0.153 RESID 21 (Q): HA 5.026 5.026 4.820 0.206 RESID 21 (Q): H 9.523 9.523 9.299 0.224 RESID 22 (F): HA 4.929 4.929 5.146 -0.217 RESID 22 (F): H 9.243 9.243 8.949 0.294 RESID 23 (E): HA 4.502 4.502 4.680 -0.178 RESID 23 (E): H 8.326 8.326 7.686 0.640 RESID 24 (R): HA 2.809 2.809 3.256 -0.447 RESID 24 (R): H 8.743 8.743 8.642 0.101 RESID 25 (P): HA 4.013 4.013 4.334 -0.321 RESID 26 (S): HA 4.404 4.404 3.961 0.443 RESID 26 (S): H 8.389 8.389 8.594 -0.205 N HA C CA CB H RESID 3 (P): ----- 0.159 ----- ----- ----- ----- RESID 4 (P): ----- 0.101 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.519 RESID 6 (W): ----- 0.631 ----- ----- ----- -0.133 RESID 7 (E): ----- 0.377 ----- ----- ----- 1.156 RESID 8 (K): ----- 0.259 ----- ----- ----- 0.598 RESID 9 (R): ----- 0.159 ----- ----- ----- 0.409 RESID 10 (C): ----- 0.995 ----- ----- ----- -0.113 RESID 11 (F): ----- -0.044 ----- ----- ----- 1.180 RESID 12 (Y): ----- 0.905 ----- ----- ----- 0.414 RESID 13 (F): ----- 0.435 ----- ----- ----- 0.736 RESID 14 (N): ----- -0.639 ----- ----- ----- -0.411 RESID 15 (R): ----- -0.236 ----- ----- ----- 0.289 RESID 16 (I): ----- -0.004 ----- ----- ----- 0.546 RESID 17 (T): ----- -0.145 ----- ----- ----- -0.199 RESID 18 (G): ----- ----- ----- ----- ----- 0.201 RESID 19 (K): ----- -0.156 ----- ----- ----- 0.084 RESID 20 (R): ----- 0.409 ----- ----- ----- 0.153 RESID 21 (Q): ----- 0.206 ----- ----- ----- 0.224 RESID 22 (F): ----- -0.217 ----- ----- ----- 0.294 RESID 23 (E): ----- -0.178 ----- ----- ----- 0.640 RESID 24 (R): ----- -0.447 ----- ----- ----- 0.101 RESID 25 (P): ----- -0.321 ----- ----- ----- ----- RESID 26 (S): ----- 0.443 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 27 Average Difference: -0.169 +/- 0.400 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: 0.529 ppm Count: 22 Average Difference: -0.331 +/- 0.423 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.718 4.718 4.327 0.391 RESID 2 (L): H 8.972 8.972 8.260 0.712 RESID 3 (P): HA 4.942 4.942 4.767 0.175 RESID 4 (P): HA 4.458 4.458 4.277 0.181 RESID 5 (G): H 8.946 8.946 8.562 0.384 RESID 6 (W): HA 5.260 5.260 4.601 0.659 RESID 6 (W): H 7.628 7.628 7.827 -0.199 RESID 7 (E): HA 4.919 4.919 4.558 0.361 RESID 7 (E): H 9.730 9.730 8.602 1.128 RESID 8 (K): HA 4.564 4.564 4.272 0.292 RESID 8 (K): H 9.146 9.146 8.446 0.700 RESID 9 (R): HA 4.660 4.660 4.613 0.047 RESID 9 (R): H 8.859 8.859 8.448 0.411 RESID 10 (C): HA 5.550 5.550 4.869 0.681 RESID 10 (C): H 8.591 8.591 8.960 -0.369 RESID 11 (F): HA 4.986 4.986 5.050 -0.064 RESID 11 (F): H 8.846 8.846 8.216 0.630 RESID 12 (Y): HA 5.493 5.493 4.505 0.988 RESID 12 (Y): H 9.388 9.388 9.445 -0.057 RESID 13 (F): HA 5.858 5.858 5.534 0.324 RESID 13 (F): H 9.655 9.655 8.757 0.898 RESID 14 (N): HA 4.300 4.300 4.913 -0.613 RESID 14 (N): H 8.431 8.431 8.685 -0.254 RESID 15 (R): HA 3.870 3.870 4.214 -0.344 RESID 15 (R): H 8.375 8.375 8.110 0.265 RESID 16 (I): HA 3.890 3.890 3.927 -0.037 RESID 16 (I): H 8.284 8.284 7.847 0.437 RESID 17 (T): HA 4.245 4.245 4.439 -0.194 RESID 17 (T): H 7.680 7.680 8.008 -0.328 RESID 18 (G): H 8.291 8.291 7.928 0.363 RESID 19 (K): HA 4.315 4.315 4.033 0.282 RESID 19 (K): H 7.176 7.176 7.248 -0.072 RESID 20 (R): HA 6.088 6.088 5.755 0.333 RESID 20 (R): H 8.614 8.614 8.316 0.298 RESID 21 (Q): HA 5.026 5.026 4.658 0.368 RESID 21 (Q): H 9.523 9.523 8.955 0.568 RESID 22 (F): HA 4.929 4.929 5.054 -0.125 RESID 22 (F): H 9.243 9.243 8.918 0.325 RESID 23 (E): HA 4.502 4.502 4.666 -0.164 RESID 23 (E): H 8.326 8.326 7.830 0.496 RESID 24 (R): HA 2.809 2.809 2.711 0.098 RESID 24 (R): H 8.743 8.743 8.514 0.229 RESID 25 (P): HA 4.013 4.013 4.635 -0.622 RESID 26 (S): HA 4.404 4.404 4.390 0.014 RESID 26 (S): H 8.389 8.389 8.366 0.023 N HA C CA CB H RESID 3 (P): ----- 0.175 ----- ----- ----- ----- RESID 4 (P): ----- 0.181 ----- ----- ----- ----- RESID 5 (G): ----- ----- ----- ----- ----- 0.384 RESID 6 (W): ----- 0.659 ----- ----- ----- -0.199 RESID 7 (E): ----- 0.361 ----- ----- ----- 1.128 RESID 8 (K): ----- 0.292 ----- ----- ----- 0.700 RESID 9 (R): ----- 0.047 ----- ----- ----- 0.411 RESID 10 (C): ----- 0.681 ----- ----- ----- -0.369 RESID 11 (F): ----- -0.064 ----- ----- ----- 0.630 RESID 12 (Y): ----- 0.988 ----- ----- ----- -0.057 RESID 13 (F): ----- 0.324 ----- ----- ----- 0.898 RESID 14 (N): ----- -0.613 ----- ----- ----- -0.254 RESID 15 (R): ----- -0.344 ----- ----- ----- 0.265 RESID 16 (I): ----- -0.037 ----- ----- ----- 0.437 RESID 17 (T): ----- -0.194 ----- ----- ----- -0.328 RESID 18 (G): ----- ----- ----- ----- ----- 0.363 RESID 19 (K): ----- 0.282 ----- ----- ----- -0.072 RESID 20 (R): ----- 0.333 ----- ----- ----- 0.298 RESID 21 (Q): ----- 0.368 ----- ----- ----- 0.568 RESID 22 (F): ----- -0.125 ----- ----- ----- 0.325 RESID 23 (E): ----- -0.164 ----- ----- ----- 0.496 RESID 24 (R): ----- 0.098 ----- ----- ----- 0.229 RESID 25 (P): ----- -0.622 ----- ----- ----- ----- RESID 26 (S): ----- 0.014 ----- ----- ----- 0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 27 Average Difference: -0.190 +/- 0.399 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: 0.493 ppm Count: 22 Average Difference: -0.299 +/- 0.401 ppm