For BMRB entry 19437: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.364 0.006 RESID 2 (A): H 8.690 8.690 8.510 0.180 RESID 3 (G): H 8.340 8.340 8.671 -0.331 RESID 4 (H): HA 4.750 4.750 4.476 0.274 RESID 4 (H): H 8.340 8.340 8.048 0.292 RESID 5 (G): H 8.520 8.520 7.870 0.650 RESID 6 (Q): HA 4.370 4.370 4.092 0.278 RESID 6 (Q): H 8.280 8.280 7.339 0.941 RESID 7 (I): HA 4.170 4.170 4.017 0.153 RESID 7 (I): H 8.230 8.230 7.308 0.922 RESID 8 (S): HA 4.410 4.410 4.296 0.114 RESID 8 (S): H 8.300 8.300 7.407 0.893 RESID 9 (H): HA 4.740 4.740 3.834 0.906 RESID 9 (H): H 8.550 8.550 7.565 0.985 RESID 10 (K): HA 4.280 4.280 4.173 0.107 RESID 10 (K): H 8.260 8.260 7.591 0.669 RESID 11 (R): HA 4.300 4.300 4.373 -0.073 RESID 11 (R): H 8.370 8.370 7.865 0.505 RESID 12 (H): HA 4.750 4.750 4.906 -0.156 RESID 12 (H): H 8.570 8.570 8.024 0.546 RESID 13 (K): HA 4.340 4.340 4.217 0.123 RESID 13 (K): H 8.650 8.650 7.554 1.096 RESID 14 (T): HA 4.300 4.300 4.459 -0.159 RESID 14 (T): H 8.190 8.190 7.577 0.613 RESID 15 (D): HA 4.660 4.660 4.576 0.084 RESID 15 (D): H 8.370 8.370 7.637 0.733 RESID 16 (S): HA 4.430 4.430 4.322 0.108 RESID 16 (S): H 8.090 8.090 7.622 0.468 RESID 17 (F): HA 4.450 4.450 4.410 0.039 RESID 17 (F): H 8.520 8.520 7.697 0.823 RESID 18 (V): HA 3.850 3.850 3.876 -0.026 RESID 18 (V): H 7.930 7.930 7.325 0.605 RESID 19 (G): H 8.220 8.220 7.680 0.540 RESID 20 (L): HA 4.220 4.220 4.444 -0.224 RESID 20 (L): H 7.850 7.850 7.641 0.209 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.331 RESID 4 (H): ----- 0.274 ----- ----- ----- 0.292 RESID 5 (G): ----- ----- ----- ----- ----- 0.650 RESID 6 (Q): ----- 0.278 ----- ----- ----- 0.941 RESID 7 (I): ----- 0.153 ----- ----- ----- 0.922 RESID 8 (S): ----- 0.114 ----- ----- ----- 0.893 RESID 9 (H): ----- 0.906 ----- ----- ----- 0.985 RESID 10 (K): ----- 0.107 ----- ----- ----- 0.669 RESID 11 (R): ----- -0.073 ----- ----- ----- 0.505 RESID 12 (H): ----- -0.156 ----- ----- ----- 0.546 RESID 13 (K): ----- 0.123 ----- ----- ----- 1.096 RESID 14 (T): ----- -0.159 ----- ----- ----- 0.613 RESID 15 (D): ----- 0.084 ----- ----- ----- 0.733 RESID 16 (S): ----- 0.108 ----- ----- ----- 0.468 RESID 17 (F): ----- 0.039 ----- ----- ----- 0.823 RESID 18 (V): ----- -0.026 ----- ----- ----- 0.605 RESID 19 (G): ----- ----- ----- ----- ----- 0.540 RESID 20 (L): ----- -0.224 ----- ----- ----- 0.209 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 19 Average Difference: -0.093 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 19 Average Difference: -0.597 +/- 0.341 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.298 0.072 RESID 2 (A): H 8.690 8.690 8.618 0.072 RESID 3 (G): H 8.340 8.340 8.850 -0.510 RESID 4 (H): HA 4.750 4.750 4.372 0.378 RESID 4 (H): H 8.340 8.340 7.668 0.672 RESID 5 (G): H 8.520 8.520 7.896 0.624 RESID 6 (Q): HA 4.370 4.370 4.186 0.184 RESID 6 (Q): H 8.280 8.280 8.392 -0.112 RESID 7 (I): HA 4.170 4.170 3.894 0.276 RESID 7 (I): H 8.230 8.230 7.506 0.724 RESID 8 (S): HA 4.410 4.410 4.289 0.121 RESID 8 (S): H 8.300 8.300 8.312 -0.012 RESID 9 (H): HA 4.740 4.740 4.704 0.036 RESID 9 (H): H 8.550 8.550 8.175 0.375 RESID 10 (K): HA 4.280 4.280 4.108 0.172 RESID 10 (K): H 8.260 8.260 7.965 0.295 RESID 11 (R): HA 4.300 4.300 4.125 0.175 RESID 11 (R): H 8.370 8.370 7.560 0.810 RESID 12 (H): HA 4.750 4.750 4.597 0.153 RESID 12 (H): H 8.570 8.570 8.170 0.400 RESID 13 (K): HA 4.340 4.340 4.161 0.179 RESID 13 (K): H 8.650 8.650 7.880 0.770 RESID 14 (T): HA 4.300 4.300 4.006 0.294 RESID 14 (T): H 8.190 8.190 7.557 0.633 RESID 15 (D): HA 4.660 4.660 4.603 0.057 RESID 15 (D): H 8.370 8.370 7.643 0.727 RESID 16 (S): HA 4.430 4.430 4.382 0.048 RESID 16 (S): H 8.090 8.090 7.583 0.507 RESID 17 (F): HA 4.450 4.450 4.436 0.014 RESID 17 (F): H 8.520 8.520 7.800 0.720 RESID 18 (V): HA 3.850 3.850 3.918 -0.068 RESID 18 (V): H 7.930 7.930 7.249 0.681 RESID 19 (G): H 8.220 8.220 7.775 0.445 RESID 20 (L): HA 4.220 4.220 4.436 -0.216 RESID 20 (L): H 7.850 7.850 7.523 0.327 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.510 RESID 4 (H): ----- 0.378 ----- ----- ----- 0.672 RESID 5 (G): ----- ----- ----- ----- ----- 0.624 RESID 6 (Q): ----- 0.184 ----- ----- ----- -0.112 RESID 7 (I): ----- 0.276 ----- ----- ----- 0.724 RESID 8 (S): ----- 0.121 ----- ----- ----- -0.012 RESID 9 (H): ----- 0.036 ----- ----- ----- 0.375 RESID 10 (K): ----- 0.172 ----- ----- ----- 0.295 RESID 11 (R): ----- 0.175 ----- ----- ----- 0.810 RESID 12 (H): ----- 0.153 ----- ----- ----- 0.400 RESID 13 (K): ----- 0.179 ----- ----- ----- 0.770 RESID 14 (T): ----- 0.294 ----- ----- ----- 0.633 RESID 15 (D): ----- 0.057 ----- ----- ----- 0.727 RESID 16 (S): ----- 0.048 ----- ----- ----- 0.507 RESID 17 (F): ----- 0.014 ----- ----- ----- 0.720 RESID 18 (V): ----- -0.068 ----- ----- ----- 0.681 RESID 19 (G): ----- ----- ----- ----- ----- 0.445 RESID 20 (L): ----- -0.216 ----- ----- ----- 0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 19 Average Difference: -0.108 +/- 0.134 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: 0.550 ppm Count: 19 Average Difference: -0.429 +/- 0.354 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.573 -0.203 RESID 2 (A): H 8.690 8.690 8.478 0.212 RESID 3 (G): H 8.340 8.340 8.461 -0.121 RESID 4 (H): HA 4.750 4.750 4.413 0.337 RESID 4 (H): H 8.340 8.340 7.753 0.587 RESID 5 (G): H 8.520 8.520 7.902 0.618 RESID 6 (Q): HA 4.370 4.370 4.095 0.275 RESID 6 (Q): H 8.280 8.280 7.643 0.637 RESID 7 (I): HA 4.170 4.170 4.029 0.141 RESID 7 (I): H 8.230 8.230 7.500 0.730 RESID 8 (S): HA 4.410 4.410 4.314 0.096 RESID 8 (S): H 8.300 8.300 7.647 0.653 RESID 9 (H): HA 4.740 4.740 4.118 0.622 RESID 9 (H): H 8.550 8.550 7.661 0.889 RESID 10 (K): HA 4.280 4.280 4.122 0.158 RESID 10 (K): H 8.260 8.260 7.808 0.452 RESID 11 (R): HA 4.300 4.300 4.262 0.038 RESID 11 (R): H 8.370 8.370 7.942 0.428 RESID 12 (H): HA 4.750 4.750 4.667 0.083 RESID 12 (H): H 8.570 8.570 8.092 0.478 RESID 13 (K): HA 4.340 4.340 4.120 0.220 RESID 13 (K): H 8.650 8.650 7.631 1.019 RESID 14 (T): HA 4.300 4.300 3.886 0.414 RESID 14 (T): H 8.190 8.190 7.830 0.360 RESID 15 (D): HA 4.660 4.660 4.573 0.087 RESID 15 (D): H 8.370 8.370 7.877 0.493 RESID 16 (S): HA 4.430 4.430 4.362 0.068 RESID 16 (S): H 8.090 8.090 7.506 0.584 RESID 17 (F): HA 4.450 4.450 4.429 0.021 RESID 17 (F): H 8.520 8.520 7.773 0.747 RESID 18 (V): HA 3.850 3.850 3.906 -0.056 RESID 18 (V): H 7.930 7.930 7.214 0.716 RESID 19 (G): H 8.220 8.220 7.938 0.282 RESID 20 (L): HA 4.220 4.220 4.350 -0.130 RESID 20 (L): H 7.850 7.850 7.389 0.461 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.121 RESID 4 (H): ----- 0.337 ----- ----- ----- 0.587 RESID 5 (G): ----- ----- ----- ----- ----- 0.618 RESID 6 (Q): ----- 0.275 ----- ----- ----- 0.637 RESID 7 (I): ----- 0.141 ----- ----- ----- 0.730 RESID 8 (S): ----- 0.096 ----- ----- ----- 0.653 RESID 9 (H): ----- 0.622 ----- ----- ----- 0.889 RESID 10 (K): ----- 0.158 ----- ----- ----- 0.452 RESID 11 (R): ----- 0.038 ----- ----- ----- 0.428 RESID 12 (H): ----- 0.083 ----- ----- ----- 0.478 RESID 13 (K): ----- 0.220 ----- ----- ----- 1.019 RESID 14 (T): ----- 0.414 ----- ----- ----- 0.360 RESID 15 (D): ----- 0.087 ----- ----- ----- 0.493 RESID 16 (S): ----- 0.068 ----- ----- ----- 0.584 RESID 17 (F): ----- 0.021 ----- ----- ----- 0.747 RESID 18 (V): ----- -0.056 ----- ----- ----- 0.716 RESID 19 (G): ----- ----- ----- ----- ----- 0.282 RESID 20 (L): ----- -0.130 ----- ----- ----- 0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 19 Average Difference: -0.136 +/- 0.190 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: 0.593 ppm Count: 19 Average Difference: -0.538 +/- 0.255 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.406 -0.036 RESID 2 (A): H 8.690 8.690 8.333 0.357 RESID 3 (G): H 8.340 8.340 8.696 -0.356 RESID 4 (H): HA 4.750 4.750 4.309 0.441 RESID 4 (H): H 8.340 8.340 8.396 -0.056 RESID 5 (G): H 8.520 8.520 7.906 0.614 RESID 6 (Q): HA 4.370 4.370 4.173 0.197 RESID 6 (Q): H 8.280 8.280 8.087 0.193 RESID 7 (I): HA 4.170 4.170 3.891 0.279 RESID 7 (I): H 8.230 8.230 7.470 0.760 RESID 8 (S): HA 4.410 4.410 4.190 0.220 RESID 8 (S): H 8.300 8.300 7.882 0.418 RESID 9 (H): HA 4.740 4.740 4.796 -0.056 RESID 9 (H): H 8.550 8.550 7.506 1.044 RESID 10 (K): HA 4.280 4.280 4.158 0.122 RESID 10 (K): H 8.260 8.260 8.236 0.024 RESID 11 (R): HA 4.300 4.300 4.182 0.118 RESID 11 (R): H 8.370 8.370 7.657 0.713 RESID 12 (H): HA 4.750 4.750 4.526 0.224 RESID 12 (H): H 8.570 8.570 8.310 0.260 RESID 13 (K): HA 4.340 4.340 4.249 0.091 RESID 13 (K): H 8.650 8.650 8.136 0.514 RESID 14 (T): HA 4.300 4.300 3.992 0.308 RESID 14 (T): H 8.190 8.190 7.467 0.723 RESID 15 (D): HA 4.660 4.660 4.633 0.027 RESID 15 (D): H 8.370 8.370 7.668 0.702 RESID 16 (S): HA 4.430 4.430 4.385 0.045 RESID 16 (S): H 8.090 8.090 7.610 0.480 RESID 17 (F): HA 4.450 4.450 4.440 0.010 RESID 17 (F): H 8.520 8.520 7.802 0.718 RESID 18 (V): HA 3.850 3.850 3.880 -0.030 RESID 18 (V): H 7.930 7.930 7.315 0.615 RESID 19 (G): H 8.220 8.220 7.738 0.482 RESID 20 (L): HA 4.220 4.220 4.346 -0.126 RESID 20 (L): H 7.850 7.850 7.537 0.313 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.356 RESID 4 (H): ----- 0.441 ----- ----- ----- -0.056 RESID 5 (G): ----- ----- ----- ----- ----- 0.614 RESID 6 (Q): ----- 0.197 ----- ----- ----- 0.193 RESID 7 (I): ----- 0.279 ----- ----- ----- 0.760 RESID 8 (S): ----- 0.220 ----- ----- ----- 0.418 RESID 9 (H): ----- -0.056 ----- ----- ----- 1.044 RESID 10 (K): ----- 0.122 ----- ----- ----- 0.024 RESID 11 (R): ----- 0.118 ----- ----- ----- 0.713 RESID 12 (H): ----- 0.224 ----- ----- ----- 0.260 RESID 13 (K): ----- 0.091 ----- ----- ----- 0.514 RESID 14 (T): ----- 0.308 ----- ----- ----- 0.723 RESID 15 (D): ----- 0.027 ----- ----- ----- 0.702 RESID 16 (S): ----- 0.045 ----- ----- ----- 0.480 RESID 17 (F): ----- 0.010 ----- ----- ----- 0.718 RESID 18 (V): ----- -0.030 ----- ----- ----- 0.615 RESID 19 (G): ----- ----- ----- ----- ----- 0.482 RESID 20 (L): ----- -0.126 ----- ----- ----- 0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 19 Average Difference: -0.115 +/- 0.144 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: 0.554 ppm Count: 19 Average Difference: -0.448 +/- 0.334 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.247 0.123 RESID 2 (A): H 8.690 8.690 8.468 0.222 RESID 3 (G): H 8.340 8.340 8.778 -0.438 RESID 4 (H): HA 4.750 4.750 4.374 0.376 RESID 4 (H): H 8.340 8.340 8.094 0.246 RESID 5 (G): H 8.520 8.520 7.625 0.895 RESID 6 (Q): HA 4.370 4.370 4.131 0.239 RESID 6 (Q): H 8.280 8.280 7.883 0.397 RESID 7 (I): HA 4.170 4.170 4.005 0.165 RESID 7 (I): H 8.230 8.230 7.404 0.826 RESID 8 (S): HA 4.410 4.410 4.329 0.081 RESID 8 (S): H 8.300 8.300 7.762 0.538 RESID 9 (H): HA 4.740 4.740 4.474 0.266 RESID 9 (H): H 8.550 8.550 8.041 0.509 RESID 10 (K): HA 4.280 4.280 4.496 -0.216 RESID 10 (K): H 8.260 8.260 7.582 0.678 RESID 11 (R): HA 4.300 4.300 4.261 0.039 RESID 11 (R): H 8.370 8.370 7.837 0.533 RESID 12 (H): HA 4.750 4.750 4.385 0.365 RESID 12 (H): H 8.570 8.570 7.756 0.814 RESID 13 (K): HA 4.340 4.340 3.894 0.446 RESID 13 (K): H 8.650 8.650 7.101 1.549 RESID 14 (T): HA 4.300 4.300 3.937 0.363 RESID 14 (T): H 8.190 8.190 7.601 0.589 RESID 15 (D): HA 4.660 4.660 4.641 0.019 RESID 15 (D): H 8.370 8.370 7.622 0.748 RESID 16 (S): HA 4.430 4.430 4.369 0.061 RESID 16 (S): H 8.090 8.090 7.465 0.625 RESID 17 (F): HA 4.450 4.450 4.396 0.054 RESID 17 (F): H 8.520 8.520 7.814 0.706 RESID 18 (V): HA 3.850 3.850 3.856 -0.006 RESID 18 (V): H 7.930 7.930 7.310 0.620 RESID 19 (G): H 8.220 8.220 7.636 0.584 RESID 20 (L): HA 4.220 4.220 4.403 -0.183 RESID 20 (L): H 7.850 7.850 7.640 0.210 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.438 RESID 4 (H): ----- 0.376 ----- ----- ----- 0.246 RESID 5 (G): ----- ----- ----- ----- ----- 0.895 RESID 6 (Q): ----- 0.239 ----- ----- ----- 0.397 RESID 7 (I): ----- 0.165 ----- ----- ----- 0.826 RESID 8 (S): ----- 0.081 ----- ----- ----- 0.538 RESID 9 (H): ----- 0.266 ----- ----- ----- 0.509 RESID 10 (K): ----- -0.216 ----- ----- ----- 0.678 RESID 11 (R): ----- 0.039 ----- ----- ----- 0.533 RESID 12 (H): ----- 0.365 ----- ----- ----- 0.814 RESID 13 (K): ----- 0.446 ----- ----- ----- 1.549 RESID 14 (T): ----- 0.363 ----- ----- ----- 0.589 RESID 15 (D): ----- 0.019 ----- ----- ----- 0.748 RESID 16 (S): ----- 0.061 ----- ----- ----- 0.625 RESID 17 (F): ----- 0.054 ----- ----- ----- 0.706 RESID 18 (V): ----- -0.006 ----- ----- ----- 0.620 RESID 19 (G): ----- ----- ----- ----- ----- 0.584 RESID 20 (L): ----- -0.183 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 19 Average Difference: -0.135 +/- 0.179 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: 0.683 ppm Count: 19 Average Difference: -0.571 +/- 0.385 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.262 0.108 RESID 2 (A): H 8.690 8.690 8.647 0.043 RESID 3 (G): H 8.340 8.340 8.769 -0.429 RESID 4 (H): HA 4.750 4.750 4.373 0.377 RESID 4 (H): H 8.340 8.340 7.821 0.519 RESID 5 (G): H 8.520 8.520 7.964 0.556 RESID 6 (Q): HA 4.370 4.370 4.117 0.253 RESID 6 (Q): H 8.280 8.280 7.923 0.357 RESID 7 (I): HA 4.170 4.170 3.894 0.276 RESID 7 (I): H 8.230 8.230 8.102 0.128 RESID 8 (S): HA 4.410 4.410 4.250 0.160 RESID 8 (S): H 8.300 8.300 7.754 0.546 RESID 9 (H): HA 4.740 4.740 4.282 0.458 RESID 9 (H): H 8.550 8.550 7.896 0.654 RESID 10 (K): HA 4.280 4.280 3.868 0.412 RESID 10 (K): H 8.260 8.260 8.225 0.035 RESID 11 (R): HA 4.300 4.300 4.154 0.146 RESID 11 (R): H 8.370 8.370 7.565 0.805 RESID 12 (H): HA 4.750 4.750 4.647 0.103 RESID 12 (H): H 8.570 8.570 7.839 0.731 RESID 13 (K): HA 4.340 4.340 4.226 0.114 RESID 13 (K): H 8.650 8.650 7.967 0.683 RESID 14 (T): HA 4.300 4.300 4.200 0.100 RESID 14 (T): H 8.190 8.190 7.822 0.368 RESID 15 (D): HA 4.660 4.660 4.563 0.097 RESID 15 (D): H 8.370 8.370 7.658 0.712 RESID 16 (S): HA 4.430 4.430 4.256 0.174 RESID 16 (S): H 8.090 8.090 7.699 0.391 RESID 17 (F): HA 4.450 4.450 4.479 -0.029 RESID 17 (F): H 8.520 8.520 7.513 1.007 RESID 18 (V): HA 3.850 3.850 3.816 0.034 RESID 18 (V): H 7.930 7.930 7.503 0.427 RESID 19 (G): H 8.220 8.220 7.683 0.537 RESID 20 (L): HA 4.220 4.220 4.295 -0.075 RESID 20 (L): H 7.850 7.850 7.647 0.203 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.429 RESID 4 (H): ----- 0.377 ----- ----- ----- 0.519 RESID 5 (G): ----- ----- ----- ----- ----- 0.556 RESID 6 (Q): ----- 0.253 ----- ----- ----- 0.357 RESID 7 (I): ----- 0.276 ----- ----- ----- 0.128 RESID 8 (S): ----- 0.160 ----- ----- ----- 0.546 RESID 9 (H): ----- 0.458 ----- ----- ----- 0.654 RESID 10 (K): ----- 0.412 ----- ----- ----- 0.035 RESID 11 (R): ----- 0.146 ----- ----- ----- 0.805 RESID 12 (H): ----- 0.103 ----- ----- ----- 0.731 RESID 13 (K): ----- 0.114 ----- ----- ----- 0.683 RESID 14 (T): ----- 0.100 ----- ----- ----- 0.368 RESID 15 (D): ----- 0.097 ----- ----- ----- 0.712 RESID 16 (S): ----- 0.174 ----- ----- ----- 0.391 RESID 17 (F): ----- -0.029 ----- ----- ----- 1.007 RESID 18 (V): ----- 0.034 ----- ----- ----- 0.427 RESID 19 (G): ----- ----- ----- ----- ----- 0.537 RESID 20 (L): ----- -0.075 ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 19 Average Difference: -0.160 +/- 0.142 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: 0.543 ppm Count: 19 Average Difference: -0.435 +/- 0.334 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.294 0.076 RESID 2 (A): H 8.690 8.690 8.291 0.399 RESID 3 (G): H 8.340 8.340 8.810 -0.470 RESID 4 (H): HA 4.750 4.750 4.379 0.371 RESID 4 (H): H 8.340 8.340 8.157 0.183 RESID 5 (G): H 8.520 8.520 7.604 0.916 RESID 6 (Q): HA 4.370 4.370 4.039 0.331 RESID 6 (Q): H 8.280 8.280 7.993 0.287 RESID 7 (I): HA 4.170 4.170 3.667 0.503 RESID 7 (I): H 8.230 8.230 7.302 0.928 RESID 8 (S): HA 4.410 4.410 4.320 0.090 RESID 8 (S): H 8.300 8.300 7.387 0.913 RESID 9 (H): HA 4.740 4.740 4.397 0.343 RESID 9 (H): H 8.550 8.550 7.462 1.088 RESID 10 (K): HA 4.280 4.280 4.288 -0.008 RESID 10 (K): H 8.260 8.260 7.559 0.701 RESID 11 (R): HA 4.300 4.300 4.199 0.101 RESID 11 (R): H 8.370 8.370 7.798 0.572 RESID 12 (H): HA 4.750 4.750 4.829 -0.079 RESID 12 (H): H 8.570 8.570 7.958 0.612 RESID 13 (K): HA 4.340 4.340 4.163 0.177 RESID 13 (K): H 8.650 8.650 8.119 0.531 RESID 14 (T): HA 4.300 4.300 4.113 0.187 RESID 14 (T): H 8.190 8.190 7.495 0.695 RESID 15 (D): HA 4.660 4.660 4.585 0.075 RESID 15 (D): H 8.370 8.370 7.728 0.642 RESID 16 (S): HA 4.430 4.430 4.373 0.057 RESID 16 (S): H 8.090 8.090 7.478 0.612 RESID 17 (F): HA 4.450 4.450 4.442 0.008 RESID 17 (F): H 8.520 8.520 7.750 0.769 RESID 18 (V): HA 3.850 3.850 3.857 -0.007 RESID 18 (V): H 7.930 7.930 7.344 0.586 RESID 19 (G): H 8.220 8.220 7.606 0.614 RESID 20 (L): HA 4.220 4.220 4.376 -0.156 RESID 20 (L): H 7.850 7.850 7.589 0.261 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.470 RESID 4 (H): ----- 0.371 ----- ----- ----- 0.183 RESID 5 (G): ----- ----- ----- ----- ----- 0.916 RESID 6 (Q): ----- 0.331 ----- ----- ----- 0.287 RESID 7 (I): ----- 0.503 ----- ----- ----- 0.928 RESID 8 (S): ----- 0.090 ----- ----- ----- 0.913 RESID 9 (H): ----- 0.343 ----- ----- ----- 1.088 RESID 10 (K): ----- -0.008 ----- ----- ----- 0.701 RESID 11 (R): ----- 0.101 ----- ----- ----- 0.572 RESID 12 (H): ----- -0.079 ----- ----- ----- 0.612 RESID 13 (K): ----- 0.177 ----- ----- ----- 0.531 RESID 14 (T): ----- 0.187 ----- ----- ----- 0.695 RESID 15 (D): ----- 0.075 ----- ----- ----- 0.642 RESID 16 (S): ----- 0.057 ----- ----- ----- 0.612 RESID 17 (F): ----- 0.008 ----- ----- ----- 0.769 RESID 18 (V): ----- -0.007 ----- ----- ----- 0.586 RESID 19 (G): ----- ----- ----- ----- ----- 0.614 RESID 20 (L): ----- -0.156 ----- ----- ----- 0.261 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 19 Average Difference: -0.142 +/- 0.178 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: 0.663 ppm Count: 19 Average Difference: -0.571 +/- 0.346 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.477 -0.107 RESID 2 (A): H 8.690 8.690 8.229 0.461 RESID 3 (G): H 8.340 8.340 8.525 -0.185 RESID 4 (H): HA 4.750 4.750 4.401 0.349 RESID 4 (H): H 8.340 8.340 8.394 -0.054 RESID 5 (G): H 8.520 8.520 7.941 0.579 RESID 6 (Q): HA 4.370 4.370 4.278 0.092 RESID 6 (Q): H 8.280 8.280 7.988 0.292 RESID 7 (I): HA 4.170 4.170 3.971 0.199 RESID 7 (I): H 8.230 8.230 7.530 0.700 RESID 8 (S): HA 4.410 4.410 4.424 -0.014 RESID 8 (S): H 8.300 8.300 7.692 0.608 RESID 9 (H): HA 4.740 4.740 4.430 0.310 RESID 9 (H): H 8.550 8.550 7.969 0.581 RESID 10 (K): HA 4.280 4.280 4.266 0.014 RESID 10 (K): H 8.260 8.260 7.576 0.684 RESID 11 (R): HA 4.300 4.300 4.193 0.107 RESID 11 (R): H 8.370 8.370 7.422 0.948 RESID 12 (H): HA 4.750 4.750 4.416 0.334 RESID 12 (H): H 8.570 8.570 7.695 0.875 RESID 13 (K): HA 4.340 4.340 3.794 0.546 RESID 13 (K): H 8.650 8.650 7.547 1.103 RESID 14 (T): HA 4.300 4.300 4.385 -0.085 RESID 14 (T): H 8.190 8.190 7.496 0.694 RESID 15 (D): HA 4.660 4.660 4.524 0.136 RESID 15 (D): H 8.370 8.370 8.390 -0.020 RESID 16 (S): HA 4.430 4.430 4.263 0.167 RESID 16 (S): H 8.090 8.090 7.430 0.660 RESID 17 (F): HA 4.450 4.450 4.391 0.059 RESID 17 (F): H 8.520 8.520 7.472 1.048 RESID 18 (V): HA 3.850 3.850 3.920 -0.070 RESID 18 (V): H 7.930 7.930 7.217 0.713 RESID 19 (G): H 8.220 8.220 7.914 0.306 RESID 20 (L): HA 4.220 4.220 4.394 -0.174 RESID 20 (L): H 7.850 7.850 7.467 0.383 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.185 RESID 4 (H): ----- 0.349 ----- ----- ----- -0.054 RESID 5 (G): ----- ----- ----- ----- ----- 0.579 RESID 6 (Q): ----- 0.092 ----- ----- ----- 0.292 RESID 7 (I): ----- 0.199 ----- ----- ----- 0.700 RESID 8 (S): ----- -0.014 ----- ----- ----- 0.608 RESID 9 (H): ----- 0.310 ----- ----- ----- 0.581 RESID 10 (K): ----- 0.014 ----- ----- ----- 0.684 RESID 11 (R): ----- 0.107 ----- ----- ----- 0.948 RESID 12 (H): ----- 0.334 ----- ----- ----- 0.875 RESID 13 (K): ----- 0.546 ----- ----- ----- 1.103 RESID 14 (T): ----- -0.085 ----- ----- ----- 0.694 RESID 15 (D): ----- 0.136 ----- ----- ----- -0.020 RESID 16 (S): ----- 0.167 ----- ----- ----- 0.660 RESID 17 (F): ----- 0.059 ----- ----- ----- 1.048 RESID 18 (V): ----- -0.070 ----- ----- ----- 0.713 RESID 19 (G): ----- ----- ----- ----- ----- 0.306 RESID 20 (L): ----- -0.174 ----- ----- ----- 0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 19 Average Difference: -0.123 +/- 0.182 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: 0.648 ppm Count: 19 Average Difference: -0.546 +/- 0.358 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.312 0.058 RESID 2 (A): H 8.690 8.690 8.396 0.294 RESID 3 (G): H 8.340 8.340 8.694 -0.354 RESID 4 (H): HA 4.750 4.750 4.436 0.314 RESID 4 (H): H 8.340 8.340 8.211 0.129 RESID 5 (G): H 8.520 8.520 7.926 0.594 RESID 6 (Q): HA 4.370 4.370 3.399 0.971 RESID 6 (Q): H 8.280 8.280 7.700 0.580 RESID 7 (I): HA 4.170 4.170 3.911 0.259 RESID 7 (I): H 8.230 8.230 7.269 0.961 RESID 8 (S): HA 4.410 4.410 4.385 0.025 RESID 8 (S): H 8.300 8.300 8.231 0.069 RESID 9 (H): HA 4.740 4.740 4.793 -0.053 RESID 9 (H): H 8.550 8.550 7.533 1.017 RESID 10 (K): HA 4.280 4.280 4.141 0.139 RESID 10 (K): H 8.260 8.260 7.859 0.401 RESID 11 (R): HA 4.300 4.300 4.178 0.122 RESID 11 (R): H 8.370 8.370 7.711 0.659 RESID 12 (H): HA 4.750 4.750 4.887 -0.137 RESID 12 (H): H 8.570 8.570 8.081 0.489 RESID 13 (K): HA 4.340 4.340 4.252 0.088 RESID 13 (K): H 8.650 8.650 7.808 0.842 RESID 14 (T): HA 4.300 4.300 4.197 0.103 RESID 14 (T): H 8.190 8.190 7.461 0.729 RESID 15 (D): HA 4.660 4.660 4.624 0.036 RESID 15 (D): H 8.370 8.370 7.614 0.756 RESID 16 (S): HA 4.430 4.430 4.345 0.085 RESID 16 (S): H 8.090 8.090 7.593 0.497 RESID 17 (F): HA 4.450 4.450 4.442 0.008 RESID 17 (F): H 8.520 8.520 7.728 0.792 RESID 18 (V): HA 3.850 3.850 3.606 0.244 RESID 18 (V): H 7.930 7.930 7.418 0.512 RESID 19 (G): H 8.220 8.220 7.586 0.634 RESID 20 (L): HA 4.220 4.220 4.302 -0.082 RESID 20 (L): H 7.850 7.850 7.399 0.451 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.354 RESID 4 (H): ----- 0.314 ----- ----- ----- 0.129 RESID 5 (G): ----- ----- ----- ----- ----- 0.594 RESID 6 (Q): ----- 0.971 ----- ----- ----- 0.580 RESID 7 (I): ----- 0.259 ----- ----- ----- 0.961 RESID 8 (S): ----- 0.025 ----- ----- ----- 0.069 RESID 9 (H): ----- -0.053 ----- ----- ----- 1.017 RESID 10 (K): ----- 0.139 ----- ----- ----- 0.401 RESID 11 (R): ----- 0.122 ----- ----- ----- 0.659 RESID 12 (H): ----- -0.137 ----- ----- ----- 0.489 RESID 13 (K): ----- 0.088 ----- ----- ----- 0.842 RESID 14 (T): ----- 0.103 ----- ----- ----- 0.729 RESID 15 (D): ----- 0.036 ----- ----- ----- 0.756 RESID 16 (S): ----- 0.085 ----- ----- ----- 0.497 RESID 17 (F): ----- 0.008 ----- ----- ----- 0.792 RESID 18 (V): ----- 0.244 ----- ----- ----- 0.512 RESID 19 (G): ----- ----- ----- ----- ----- 0.634 RESID 20 (L): ----- -0.082 ----- ----- ----- 0.451 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 19 Average Difference: -0.132 +/- 0.232 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: 0.618 ppm Count: 19 Average Difference: -0.529 +/- 0.329 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.488 -0.118 RESID 2 (A): H 8.690 8.690 8.445 0.245 RESID 3 (G): H 8.340 8.340 8.719 -0.379 RESID 4 (H): HA 4.750 4.750 4.364 0.386 RESID 4 (H): H 8.340 8.340 7.848 0.492 RESID 5 (G): H 8.520 8.520 7.949 0.571 RESID 6 (Q): HA 4.370 4.370 4.095 0.275 RESID 6 (Q): H 8.280 8.280 7.942 0.338 RESID 7 (I): HA 4.170 4.170 3.767 0.403 RESID 7 (I): H 8.230 8.230 7.439 0.791 RESID 8 (S): HA 4.410 4.410 4.230 0.180 RESID 8 (S): H 8.300 8.300 8.119 0.181 RESID 9 (H): HA 4.740 4.740 4.427 0.313 RESID 9 (H): H 8.550 8.550 7.971 0.579 RESID 10 (K): HA 4.280 4.280 4.208 0.072 RESID 10 (K): H 8.260 8.260 7.964 0.296 RESID 11 (R): HA 4.300 4.300 4.207 0.093 RESID 11 (R): H 8.370 8.370 8.067 0.303 RESID 12 (H): HA 4.750 4.750 4.393 0.357 RESID 12 (H): H 8.570 8.570 8.047 0.523 RESID 13 (K): HA 4.340 4.340 3.692 0.648 RESID 13 (K): H 8.650 8.650 7.363 1.287 RESID 14 (T): HA 4.300 4.300 4.219 0.081 RESID 14 (T): H 8.190 8.190 7.739 0.451 RESID 15 (D): HA 4.660 4.660 4.624 0.036 RESID 15 (D): H 8.370 8.370 8.182 0.188 RESID 16 (S): HA 4.430 4.430 4.327 0.103 RESID 16 (S): H 8.090 8.090 7.501 0.589 RESID 17 (F): HA 4.450 4.450 4.408 0.042 RESID 17 (F): H 8.520 8.520 7.660 0.860 RESID 18 (V): HA 3.850 3.850 3.308 0.542 RESID 18 (V): H 7.930 7.930 7.213 0.717 RESID 19 (G): H 8.220 8.220 7.621 0.599 RESID 20 (L): HA 4.220 4.220 4.381 -0.161 RESID 20 (L): H 7.850 7.850 7.451 0.399 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.379 RESID 4 (H): ----- 0.386 ----- ----- ----- 0.492 RESID 5 (G): ----- ----- ----- ----- ----- 0.571 RESID 6 (Q): ----- 0.275 ----- ----- ----- 0.338 RESID 7 (I): ----- 0.403 ----- ----- ----- 0.791 RESID 8 (S): ----- 0.180 ----- ----- ----- 0.181 RESID 9 (H): ----- 0.313 ----- ----- ----- 0.579 RESID 10 (K): ----- 0.072 ----- ----- ----- 0.296 RESID 11 (R): ----- 0.093 ----- ----- ----- 0.303 RESID 12 (H): ----- 0.357 ----- ----- ----- 0.523 RESID 13 (K): ----- 0.648 ----- ----- ----- 1.287 RESID 14 (T): ----- 0.081 ----- ----- ----- 0.451 RESID 15 (D): ----- 0.036 ----- ----- ----- 0.188 RESID 16 (S): ----- 0.103 ----- ----- ----- 0.589 RESID 17 (F): ----- 0.042 ----- ----- ----- 0.860 RESID 18 (V): ----- 0.542 ----- ----- ----- 0.717 RESID 19 (G): ----- ----- ----- ----- ----- 0.599 RESID 20 (L): ----- -0.161 ----- ----- ----- 0.399 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 19 Average Difference: -0.191 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 19 Average Difference: -0.475 +/- 0.338 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.430 -0.060 RESID 2 (A): H 8.690 8.690 8.183 0.507 RESID 3 (G): H 8.340 8.340 8.852 -0.512 RESID 4 (H): HA 4.750 4.750 4.491 0.259 RESID 4 (H): H 8.340 8.340 7.719 0.621 RESID 5 (G): H 8.520 8.520 8.069 0.451 RESID 6 (Q): HA 4.370 4.370 4.096 0.274 RESID 6 (Q): H 8.280 8.280 7.602 0.678 RESID 7 (I): HA 4.170 4.170 3.949 0.221 RESID 7 (I): H 8.230 8.230 7.428 0.802 RESID 8 (S): HA 4.410 4.410 4.415 -0.005 RESID 8 (S): H 8.300 8.300 8.396 -0.096 RESID 9 (H): HA 4.740 4.740 3.544 1.196 RESID 9 (H): H 8.550 8.550 7.697 0.853 RESID 10 (K): HA 4.280 4.280 3.920 0.360 RESID 10 (K): H 8.260 8.260 7.765 0.495 RESID 11 (R): HA 4.300 4.300 4.346 -0.046 RESID 11 (R): H 8.370 8.370 7.558 0.812 RESID 12 (H): HA 4.750 4.750 4.867 -0.117 RESID 12 (H): H 8.570 8.570 7.672 0.898 RESID 13 (K): HA 4.340 4.340 4.113 0.227 RESID 13 (K): H 8.650 8.650 7.684 0.966 RESID 14 (T): HA 4.300 4.300 4.454 -0.154 RESID 14 (T): H 8.190 8.190 7.718 0.472 RESID 15 (D): HA 4.660 4.660 4.609 0.051 RESID 15 (D): H 8.370 8.370 7.901 0.469 RESID 16 (S): HA 4.430 4.430 4.313 0.117 RESID 16 (S): H 8.090 8.090 7.570 0.520 RESID 17 (F): HA 4.450 4.450 4.398 0.052 RESID 17 (F): H 8.520 8.520 7.683 0.837 RESID 18 (V): HA 3.850 3.850 3.814 0.036 RESID 18 (V): H 7.930 7.930 7.343 0.587 RESID 19 (G): H 8.220 8.220 7.639 0.581 RESID 20 (L): HA 4.220 4.220 4.390 -0.170 RESID 20 (L): H 7.850 7.850 7.729 0.121 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.512 RESID 4 (H): ----- 0.259 ----- ----- ----- 0.621 RESID 5 (G): ----- ----- ----- ----- ----- 0.451 RESID 6 (Q): ----- 0.274 ----- ----- ----- 0.678 RESID 7 (I): ----- 0.221 ----- ----- ----- 0.802 RESID 8 (S): ----- -0.005 ----- ----- ----- -0.096 RESID 9 (H): ----- 1.196 ----- ----- ----- 0.853 RESID 10 (K): ----- 0.360 ----- ----- ----- 0.495 RESID 11 (R): ----- -0.046 ----- ----- ----- 0.812 RESID 12 (H): ----- -0.117 ----- ----- ----- 0.898 RESID 13 (K): ----- 0.227 ----- ----- ----- 0.966 RESID 14 (T): ----- -0.154 ----- ----- ----- 0.472 RESID 15 (D): ----- 0.051 ----- ----- ----- 0.469 RESID 16 (S): ----- 0.117 ----- ----- ----- 0.520 RESID 17 (F): ----- 0.052 ----- ----- ----- 0.837 RESID 18 (V): ----- 0.036 ----- ----- ----- 0.587 RESID 19 (G): ----- ----- ----- ----- ----- 0.581 RESID 20 (L): ----- -0.170 ----- ----- ----- 0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 19 Average Difference: -0.126 +/- 0.298 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: 0.637 ppm Count: 19 Average Difference: -0.530 +/- 0.363 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.462 -0.092 RESID 2 (A): H 8.690 8.690 8.197 0.493 RESID 3 (G): H 8.340 8.340 8.846 -0.506 RESID 4 (H): HA 4.750 4.750 4.498 0.252 RESID 4 (H): H 8.340 8.340 7.693 0.647 RESID 5 (G): H 8.520 8.520 8.001 0.519 RESID 6 (Q): HA 4.370 4.370 4.113 0.257 RESID 6 (Q): H 8.280 8.280 7.553 0.727 RESID 7 (I): HA 4.170 4.170 3.827 0.343 RESID 7 (I): H 8.230 8.230 7.345 0.885 RESID 8 (S): HA 4.410 4.410 4.327 0.083 RESID 8 (S): H 8.300 8.300 8.059 0.241 RESID 9 (H): HA 4.740 4.740 4.366 0.374 RESID 9 (H): H 8.550 8.550 7.961 0.589 RESID 10 (K): HA 4.280 4.280 4.000 0.280 RESID 10 (K): H 8.260 8.260 7.637 0.623 RESID 11 (R): HA 4.300 4.300 4.211 0.089 RESID 11 (R): H 8.370 8.370 7.568 0.802 RESID 12 (H): HA 4.750 4.750 4.791 -0.041 RESID 12 (H): H 8.570 8.570 8.158 0.412 RESID 13 (K): HA 4.340 4.340 4.176 0.164 RESID 13 (K): H 8.650 8.650 8.001 0.649 RESID 14 (T): HA 4.300 4.300 4.428 -0.128 RESID 14 (T): H 8.190 8.190 7.763 0.427 RESID 15 (D): HA 4.660 4.660 4.621 0.039 RESID 15 (D): H 8.370 8.370 7.696 0.674 RESID 16 (S): HA 4.430 4.430 4.320 0.110 RESID 16 (S): H 8.090 8.090 7.590 0.500 RESID 17 (F): HA 4.450 4.450 4.385 0.065 RESID 17 (F): H 8.520 8.520 7.706 0.814 RESID 18 (V): HA 3.850 3.850 3.827 0.023 RESID 18 (V): H 7.930 7.930 7.355 0.575 RESID 19 (G): H 8.220 8.220 7.638 0.582 RESID 20 (L): HA 4.220 4.220 4.453 -0.233 RESID 20 (L): H 7.850 7.850 7.758 0.092 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.506 RESID 4 (H): ----- 0.252 ----- ----- ----- 0.647 RESID 5 (G): ----- ----- ----- ----- ----- 0.519 RESID 6 (Q): ----- 0.257 ----- ----- ----- 0.727 RESID 7 (I): ----- 0.343 ----- ----- ----- 0.885 RESID 8 (S): ----- 0.083 ----- ----- ----- 0.241 RESID 9 (H): ----- 0.374 ----- ----- ----- 0.589 RESID 10 (K): ----- 0.280 ----- ----- ----- 0.623 RESID 11 (R): ----- 0.089 ----- ----- ----- 0.802 RESID 12 (H): ----- -0.041 ----- ----- ----- 0.412 RESID 13 (K): ----- 0.164 ----- ----- ----- 0.649 RESID 14 (T): ----- -0.128 ----- ----- ----- 0.427 RESID 15 (D): ----- 0.039 ----- ----- ----- 0.674 RESID 16 (S): ----- 0.110 ----- ----- ----- 0.500 RESID 17 (F): ----- 0.065 ----- ----- ----- 0.814 RESID 18 (V): ----- 0.023 ----- ----- ----- 0.575 RESID 19 (G): ----- ----- ----- ----- ----- 0.582 RESID 20 (L): ----- -0.233 ----- ----- ----- 0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 19 Average Difference: -0.106 +/- 0.164 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: 0.596 ppm Count: 19 Average Difference: -0.513 +/- 0.312 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.419 -0.049 RESID 2 (A): H 8.690 8.690 8.185 0.505 RESID 3 (G): H 8.340 8.340 8.804 -0.464 RESID 4 (H): HA 4.750 4.750 4.534 0.216 RESID 4 (H): H 8.340 8.340 7.706 0.634 RESID 5 (G): H 8.520 8.520 7.988 0.532 RESID 6 (Q): HA 4.370 4.370 4.082 0.288 RESID 6 (Q): H 8.280 8.280 7.787 0.493 RESID 7 (I): HA 4.170 4.170 3.988 0.182 RESID 7 (I): H 8.230 8.230 7.340 0.890 RESID 8 (S): HA 4.410 4.410 4.459 -0.049 RESID 8 (S): H 8.300 8.300 8.298 0.002 RESID 9 (H): HA 4.740 4.740 4.465 0.275 RESID 9 (H): H 8.550 8.550 7.880 0.670 RESID 10 (K): HA 4.280 4.280 4.411 -0.131 RESID 10 (K): H 8.260 8.260 7.592 0.668 RESID 11 (R): HA 4.300 4.300 4.240 0.060 RESID 11 (R): H 8.370 8.370 7.734 0.636 RESID 12 (H): HA 4.750 4.750 4.412 0.338 RESID 12 (H): H 8.570 8.570 7.964 0.606 RESID 13 (K): HA 4.340 4.340 3.945 0.395 RESID 13 (K): H 8.650 8.650 7.376 1.274 RESID 14 (T): HA 4.300 4.300 4.330 -0.030 RESID 14 (T): H 8.190 8.190 7.688 0.502 RESID 15 (D): HA 4.660 4.660 4.622 0.038 RESID 15 (D): H 8.370 8.370 7.534 0.836 RESID 16 (S): HA 4.430 4.430 4.306 0.124 RESID 16 (S): H 8.090 8.090 7.430 0.660 RESID 17 (F): HA 4.450 4.450 4.416 0.034 RESID 17 (F): H 8.520 8.520 7.606 0.914 RESID 18 (V): HA 3.850 3.850 3.927 -0.077 RESID 18 (V): H 7.930 7.930 7.190 0.740 RESID 19 (G): H 8.220 8.220 7.898 0.322 RESID 20 (L): HA 4.220 4.220 4.306 -0.086 RESID 20 (L): H 7.850 7.850 7.466 0.384 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.464 RESID 4 (H): ----- 0.216 ----- ----- ----- 0.634 RESID 5 (G): ----- ----- ----- ----- ----- 0.532 RESID 6 (Q): ----- 0.288 ----- ----- ----- 0.493 RESID 7 (I): ----- 0.182 ----- ----- ----- 0.890 RESID 8 (S): ----- -0.049 ----- ----- ----- 0.002 RESID 9 (H): ----- 0.275 ----- ----- ----- 0.670 RESID 10 (K): ----- -0.131 ----- ----- ----- 0.668 RESID 11 (R): ----- 0.060 ----- ----- ----- 0.636 RESID 12 (H): ----- 0.338 ----- ----- ----- 0.606 RESID 13 (K): ----- 0.395 ----- ----- ----- 1.274 RESID 14 (T): ----- -0.030 ----- ----- ----- 0.502 RESID 15 (D): ----- 0.038 ----- ----- ----- 0.836 RESID 16 (S): ----- 0.124 ----- ----- ----- 0.660 RESID 17 (F): ----- 0.034 ----- ----- ----- 0.914 RESID 18 (V): ----- -0.077 ----- ----- ----- 0.740 RESID 19 (G): ----- ----- ----- ----- ----- 0.322 RESID 20 (L): ----- -0.086 ----- ----- ----- 0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 19 Average Difference: -0.078 +/- 0.160 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: 0.669 ppm Count: 19 Average Difference: -0.569 +/- 0.362 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.657 -0.287 RESID 2 (A): H 8.690 8.690 8.247 0.443 RESID 3 (G): H 8.340 8.340 8.964 -0.624 RESID 4 (H): HA 4.750 4.750 4.399 0.351 RESID 4 (H): H 8.340 8.340 7.700 0.640 RESID 5 (G): H 8.520 8.520 7.673 0.847 RESID 6 (Q): HA 4.370 4.370 4.286 0.084 RESID 6 (Q): H 8.280 8.280 7.816 0.464 RESID 7 (I): HA 4.170 4.170 3.850 0.320 RESID 7 (I): H 8.230 8.230 7.507 0.723 RESID 8 (S): HA 4.410 4.410 4.332 0.078 RESID 8 (S): H 8.300 8.300 7.549 0.751 RESID 9 (H): HA 4.740 4.740 4.357 0.383 RESID 9 (H): H 8.550 8.550 7.976 0.574 RESID 10 (K): HA 4.280 4.280 3.738 0.542 RESID 10 (K): H 8.260 8.260 7.259 1.001 RESID 11 (R): HA 4.300 4.300 4.061 0.239 RESID 11 (R): H 8.370 8.370 7.204 1.166 RESID 12 (H): HA 4.750 4.750 4.841 -0.091 RESID 12 (H): H 8.570 8.570 7.422 1.148 RESID 13 (K): HA 4.340 4.340 4.159 0.181 RESID 13 (K): H 8.650 8.650 8.076 0.574 RESID 14 (T): HA 4.300 4.300 4.150 0.150 RESID 14 (T): H 8.190 8.190 7.856 0.334 RESID 15 (D): HA 4.660 4.660 4.619 0.041 RESID 15 (D): H 8.370 8.370 7.519 0.851 RESID 16 (S): HA 4.430 4.430 4.374 0.056 RESID 16 (S): H 8.090 8.090 7.586 0.504 RESID 17 (F): HA 4.450 4.450 4.429 0.021 RESID 17 (F): H 8.520 8.520 7.728 0.792 RESID 18 (V): HA 3.850 3.850 3.795 0.055 RESID 18 (V): H 7.930 7.930 7.314 0.616 RESID 19 (G): H 8.220 8.220 7.673 0.547 RESID 20 (L): HA 4.220 4.220 4.387 -0.167 RESID 20 (L): H 7.850 7.850 7.566 0.284 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.624 RESID 4 (H): ----- 0.351 ----- ----- ----- 0.640 RESID 5 (G): ----- ----- ----- ----- ----- 0.847 RESID 6 (Q): ----- 0.084 ----- ----- ----- 0.464 RESID 7 (I): ----- 0.320 ----- ----- ----- 0.723 RESID 8 (S): ----- 0.078 ----- ----- ----- 0.751 RESID 9 (H): ----- 0.383 ----- ----- ----- 0.574 RESID 10 (K): ----- 0.542 ----- ----- ----- 1.001 RESID 11 (R): ----- 0.239 ----- ----- ----- 1.166 RESID 12 (H): ----- -0.091 ----- ----- ----- 1.148 RESID 13 (K): ----- 0.181 ----- ----- ----- 0.574 RESID 14 (T): ----- 0.150 ----- ----- ----- 0.334 RESID 15 (D): ----- 0.041 ----- ----- ----- 0.851 RESID 16 (S): ----- 0.056 ----- ----- ----- 0.504 RESID 17 (F): ----- 0.021 ----- ----- ----- 0.792 RESID 18 (V): ----- 0.055 ----- ----- ----- 0.616 RESID 19 (G): ----- ----- ----- ----- ----- 0.547 RESID 20 (L): ----- -0.167 ----- ----- ----- 0.284 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 19 Average Difference: -0.138 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 19 Average Difference: -0.612 +/- 0.388 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.543 -0.173 RESID 2 (A): H 8.690 8.690 8.210 0.480 RESID 3 (G): H 8.340 8.340 8.922 -0.582 RESID 4 (H): HA 4.750 4.750 4.430 0.320 RESID 4 (H): H 8.340 8.340 7.625 0.715 RESID 5 (G): H 8.520 8.520 7.682 0.838 RESID 6 (Q): HA 4.370 4.370 4.099 0.271 RESID 6 (Q): H 8.280 8.280 7.684 0.596 RESID 7 (I): HA 4.170 4.170 3.965 0.205 RESID 7 (I): H 8.230 8.230 7.367 0.863 RESID 8 (S): HA 4.410 4.410 4.303 0.107 RESID 8 (S): H 8.300 8.300 7.747 0.553 RESID 9 (H): HA 4.740 4.740 4.521 0.219 RESID 9 (H): H 8.550 8.550 8.393 0.157 RESID 10 (K): HA 4.280 4.280 3.886 0.394 RESID 10 (K): H 8.260 8.260 7.863 0.397 RESID 11 (R): HA 4.300 4.300 4.193 0.107 RESID 11 (R): H 8.370 8.370 7.532 0.838 RESID 12 (H): HA 4.750 4.750 4.676 0.074 RESID 12 (H): H 8.570 8.570 8.294 0.276 RESID 13 (K): HA 4.340 4.340 4.165 0.175 RESID 13 (K): H 8.650 8.650 7.557 1.093 RESID 14 (T): HA 4.300 4.300 4.195 0.105 RESID 14 (T): H 8.190 8.190 7.656 0.534 RESID 15 (D): HA 4.660 4.660 4.618 0.042 RESID 15 (D): H 8.370 8.370 7.532 0.838 RESID 16 (S): HA 4.430 4.430 4.329 0.101 RESID 16 (S): H 8.090 8.090 7.577 0.513 RESID 17 (F): HA 4.450 4.450 4.482 -0.032 RESID 17 (F): H 8.520 8.520 7.663 0.857 RESID 18 (V): HA 3.850 3.850 3.571 0.279 RESID 18 (V): H 7.930 7.930 7.348 0.582 RESID 19 (G): H 8.220 8.220 7.649 0.571 RESID 20 (L): HA 4.220 4.220 4.342 -0.122 RESID 20 (L): H 7.850 7.850 7.343 0.507 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.582 RESID 4 (H): ----- 0.320 ----- ----- ----- 0.715 RESID 5 (G): ----- ----- ----- ----- ----- 0.838 RESID 6 (Q): ----- 0.271 ----- ----- ----- 0.596 RESID 7 (I): ----- 0.205 ----- ----- ----- 0.863 RESID 8 (S): ----- 0.107 ----- ----- ----- 0.553 RESID 9 (H): ----- 0.219 ----- ----- ----- 0.157 RESID 10 (K): ----- 0.394 ----- ----- ----- 0.397 RESID 11 (R): ----- 0.107 ----- ----- ----- 0.838 RESID 12 (H): ----- 0.074 ----- ----- ----- 0.276 RESID 13 (K): ----- 0.175 ----- ----- ----- 1.093 RESID 14 (T): ----- 0.105 ----- ----- ----- 0.534 RESID 15 (D): ----- 0.042 ----- ----- ----- 0.838 RESID 16 (S): ----- 0.101 ----- ----- ----- 0.513 RESID 17 (F): ----- -0.032 ----- ----- ----- 0.857 RESID 18 (V): ----- 0.279 ----- ----- ----- 0.582 RESID 19 (G): ----- ----- ----- ----- ----- 0.571 RESID 20 (L): ----- -0.122 ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 19 Average Difference: -0.127 +/- 0.151 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: 0.659 ppm Count: 19 Average Difference: -0.559 +/- 0.358 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.496 -0.126 RESID 2 (A): H 8.690 8.690 8.509 0.181 RESID 3 (G): H 8.340 8.340 8.684 -0.344 RESID 4 (H): HA 4.750 4.750 4.447 0.303 RESID 4 (H): H 8.340 8.340 7.688 0.652 RESID 5 (G): H 8.520 8.520 8.001 0.519 RESID 6 (Q): HA 4.370 4.370 4.249 0.121 RESID 6 (Q): H 8.280 8.280 7.858 0.422 RESID 7 (I): HA 4.170 4.170 3.948 0.222 RESID 7 (I): H 8.230 8.230 7.441 0.789 RESID 8 (S): HA 4.410 4.410 4.272 0.138 RESID 8 (S): H 8.300 8.300 7.707 0.593 RESID 9 (H): HA 4.740 4.740 4.624 0.116 RESID 9 (H): H 8.550 8.550 7.705 0.845 RESID 10 (K): HA 4.280 4.280 4.727 -0.447 RESID 10 (K): H 8.260 8.260 7.887 0.373 RESID 11 (R): HA 4.300 4.300 4.179 0.121 RESID 11 (R): H 8.370 8.370 7.875 0.495 RESID 12 (H): HA 4.750 4.750 4.937 -0.187 RESID 12 (H): H 8.570 8.570 7.963 0.607 RESID 13 (K): HA 4.340 4.340 3.788 0.552 RESID 13 (K): H 8.650 8.650 7.604 1.046 RESID 14 (T): HA 4.300 4.300 4.144 0.156 RESID 14 (T): H 8.190 8.190 7.688 0.502 RESID 15 (D): HA 4.660 4.660 4.567 0.093 RESID 15 (D): H 8.370 8.370 8.135 0.235 RESID 16 (S): HA 4.430 4.430 4.317 0.113 RESID 16 (S): H 8.090 8.090 7.534 0.556 RESID 17 (F): HA 4.450 4.450 4.404 0.046 RESID 17 (F): H 8.520 8.520 7.673 0.847 RESID 18 (V): HA 3.850 3.850 3.869 -0.019 RESID 18 (V): H 7.930 7.930 7.278 0.652 RESID 19 (G): H 8.220 8.220 7.788 0.432 RESID 20 (L): HA 4.220 4.220 4.361 -0.141 RESID 20 (L): H 7.850 7.850 7.495 0.355 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.344 RESID 4 (H): ----- 0.303 ----- ----- ----- 0.652 RESID 5 (G): ----- ----- ----- ----- ----- 0.519 RESID 6 (Q): ----- 0.121 ----- ----- ----- 0.422 RESID 7 (I): ----- 0.222 ----- ----- ----- 0.789 RESID 8 (S): ----- 0.138 ----- ----- ----- 0.593 RESID 9 (H): ----- 0.116 ----- ----- ----- 0.845 RESID 10 (K): ----- -0.447 ----- ----- ----- 0.373 RESID 11 (R): ----- 0.121 ----- ----- ----- 0.495 RESID 12 (H): ----- -0.187 ----- ----- ----- 0.607 RESID 13 (K): ----- 0.552 ----- ----- ----- 1.046 RESID 14 (T): ----- 0.156 ----- ----- ----- 0.502 RESID 15 (D): ----- 0.093 ----- ----- ----- 0.235 RESID 16 (S): ----- 0.113 ----- ----- ----- 0.556 RESID 17 (F): ----- 0.046 ----- ----- ----- 0.847 RESID 18 (V): ----- -0.019 ----- ----- ----- 0.652 RESID 19 (G): ----- ----- ----- ----- ----- 0.432 RESID 20 (L): ----- -0.141 ----- ----- ----- 0.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 19 Average Difference: -0.056 +/- 0.208 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: 0.591 ppm Count: 19 Average Difference: -0.514 +/- 0.300 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.430 -0.060 RESID 2 (A): H 8.690 8.690 8.257 0.433 RESID 3 (G): H 8.340 8.340 8.745 -0.405 RESID 4 (H): HA 4.750 4.750 4.432 0.318 RESID 4 (H): H 8.340 8.340 8.004 0.336 RESID 5 (G): H 8.520 8.520 7.640 0.880 RESID 6 (Q): HA 4.370 4.370 3.893 0.477 RESID 6 (Q): H 8.280 8.280 7.728 0.552 RESID 7 (I): HA 4.170 4.170 3.890 0.280 RESID 7 (I): H 8.230 8.230 7.365 0.865 RESID 8 (S): HA 4.410 4.410 4.447 -0.037 RESID 8 (S): H 8.300 8.300 7.694 0.606 RESID 9 (H): HA 4.740 4.740 4.780 -0.040 RESID 9 (H): H 8.550 8.550 7.760 0.790 RESID 10 (K): HA 4.280 4.280 4.104 0.176 RESID 10 (K): H 8.260 8.260 7.655 0.605 RESID 11 (R): HA 4.300 4.300 4.029 0.271 RESID 11 (R): H 8.370 8.370 7.362 1.008 RESID 12 (H): HA 4.750 4.750 4.552 0.198 RESID 12 (H): H 8.570 8.570 7.954 0.616 RESID 13 (K): HA 4.340 4.340 4.199 0.141 RESID 13 (K): H 8.650 8.650 7.761 0.889 RESID 14 (T): HA 4.300 4.300 3.980 0.320 RESID 14 (T): H 8.190 8.190 7.489 0.701 RESID 15 (D): HA 4.660 4.660 4.655 0.005 RESID 15 (D): H 8.370 8.370 7.632 0.738 RESID 16 (S): HA 4.430 4.430 4.404 0.026 RESID 16 (S): H 8.090 8.090 7.624 0.466 RESID 17 (F): HA 4.450 4.450 4.423 0.027 RESID 17 (F): H 8.520 8.520 7.854 0.666 RESID 18 (V): HA 3.850 3.850 3.862 -0.012 RESID 18 (V): H 7.930 7.930 7.361 0.569 RESID 19 (G): H 8.220 8.220 7.703 0.517 RESID 20 (L): HA 4.220 4.220 4.409 -0.189 RESID 20 (L): H 7.850 7.850 7.634 0.216 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.405 RESID 4 (H): ----- 0.318 ----- ----- ----- 0.336 RESID 5 (G): ----- ----- ----- ----- ----- 0.880 RESID 6 (Q): ----- 0.477 ----- ----- ----- 0.552 RESID 7 (I): ----- 0.280 ----- ----- ----- 0.865 RESID 8 (S): ----- -0.037 ----- ----- ----- 0.606 RESID 9 (H): ----- -0.040 ----- ----- ----- 0.790 RESID 10 (K): ----- 0.176 ----- ----- ----- 0.605 RESID 11 (R): ----- 0.271 ----- ----- ----- 1.008 RESID 12 (H): ----- 0.198 ----- ----- ----- 0.616 RESID 13 (K): ----- 0.141 ----- ----- ----- 0.889 RESID 14 (T): ----- 0.320 ----- ----- ----- 0.701 RESID 15 (D): ----- 0.005 ----- ----- ----- 0.738 RESID 16 (S): ----- 0.026 ----- ----- ----- 0.466 RESID 17 (F): ----- 0.027 ----- ----- ----- 0.666 RESID 18 (V): ----- -0.012 ----- ----- ----- 0.569 RESID 19 (G): ----- ----- ----- ----- ----- 0.517 RESID 20 (L): ----- -0.189 ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 19 Average Difference: -0.133 +/- 0.179 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: 0.656 ppm Count: 19 Average Difference: -0.581 +/- 0.311 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.488 -0.118 RESID 2 (A): H 8.690 8.690 8.192 0.498 RESID 3 (G): H 8.340 8.340 8.825 -0.485 RESID 4 (H): HA 4.750 4.750 4.418 0.332 RESID 4 (H): H 8.340 8.340 7.707 0.633 RESID 5 (G): H 8.520 8.520 7.804 0.716 RESID 6 (Q): HA 4.370 4.370 4.096 0.274 RESID 6 (Q): H 8.280 8.280 7.875 0.405 RESID 7 (I): HA 4.170 4.170 4.147 0.023 RESID 7 (I): H 8.230 8.230 7.424 0.806 RESID 8 (S): HA 4.410 4.410 4.238 0.172 RESID 8 (S): H 8.300 8.300 7.415 0.885 RESID 9 (H): HA 4.740 4.740 4.399 0.341 RESID 9 (H): H 8.550 8.550 8.149 0.401 RESID 10 (K): HA 4.280 4.280 4.073 0.207 RESID 10 (K): H 8.260 8.260 7.543 0.717 RESID 11 (R): HA 4.300 4.300 4.171 0.129 RESID 11 (R): H 8.370 8.370 7.511 0.859 RESID 12 (H): HA 4.750 4.750 4.396 0.354 RESID 12 (H): H 8.570 8.570 7.756 0.814 RESID 13 (K): HA 4.340 4.340 4.166 0.174 RESID 13 (K): H 8.650 8.650 7.666 0.984 RESID 14 (T): HA 4.300 4.300 4.150 0.150 RESID 14 (T): H 8.190 8.190 7.964 0.226 RESID 15 (D): HA 4.660 4.660 4.566 0.094 RESID 15 (D): H 8.370 8.370 7.510 0.860 RESID 16 (S): HA 4.430 4.430 4.311 0.119 RESID 16 (S): H 8.090 8.090 7.693 0.397 RESID 17 (F): HA 4.450 4.450 4.481 -0.031 RESID 17 (F): H 8.520 8.520 7.575 0.945 RESID 18 (V): HA 3.850 3.850 3.802 0.048 RESID 18 (V): H 7.930 7.930 7.452 0.478 RESID 19 (G): H 8.220 8.220 7.752 0.468 RESID 20 (L): HA 4.220 4.220 4.353 -0.133 RESID 20 (L): H 7.850 7.850 7.535 0.315 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.485 RESID 4 (H): ----- 0.332 ----- ----- ----- 0.633 RESID 5 (G): ----- ----- ----- ----- ----- 0.716 RESID 6 (Q): ----- 0.274 ----- ----- ----- 0.405 RESID 7 (I): ----- 0.023 ----- ----- ----- 0.806 RESID 8 (S): ----- 0.172 ----- ----- ----- 0.885 RESID 9 (H): ----- 0.341 ----- ----- ----- 0.401 RESID 10 (K): ----- 0.207 ----- ----- ----- 0.717 RESID 11 (R): ----- 0.129 ----- ----- ----- 0.859 RESID 12 (H): ----- 0.354 ----- ----- ----- 0.814 RESID 13 (K): ----- 0.174 ----- ----- ----- 0.984 RESID 14 (T): ----- 0.150 ----- ----- ----- 0.226 RESID 15 (D): ----- 0.094 ----- ----- ----- 0.860 RESID 16 (S): ----- 0.119 ----- ----- ----- 0.397 RESID 17 (F): ----- -0.031 ----- ----- ----- 0.945 RESID 18 (V): ----- 0.048 ----- ----- ----- 0.478 RESID 19 (G): ----- ----- ----- ----- ----- 0.468 RESID 20 (L): ----- -0.133 ----- ----- ----- 0.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 19 Average Difference: -0.135 +/- 0.142 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: 0.666 ppm Count: 19 Average Difference: -0.575 +/- 0.345 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 3.554 0.816 RESID 2 (A): H 8.690 8.690 8.080 0.610 RESID 3 (G): H 8.340 8.340 8.565 -0.225 RESID 4 (H): HA 4.750 4.750 4.385 0.365 RESID 4 (H): H 8.340 8.340 7.440 0.900 RESID 5 (G): H 8.520 8.520 8.075 0.445 RESID 6 (Q): HA 4.370 4.370 4.228 0.142 RESID 6 (Q): H 8.280 8.280 8.097 0.183 RESID 7 (I): HA 4.170 4.170 3.952 0.218 RESID 7 (I): H 8.230 8.230 7.451 0.779 RESID 8 (S): HA 4.410 4.410 4.342 0.068 RESID 8 (S): H 8.300 8.300 7.831 0.469 RESID 9 (H): HA 4.740 4.740 4.441 0.299 RESID 9 (H): H 8.550 8.550 7.957 0.593 RESID 10 (K): HA 4.280 4.280 4.115 0.165 RESID 10 (K): H 8.260 8.260 7.838 0.422 RESID 11 (R): HA 4.300 4.300 4.203 0.097 RESID 11 (R): H 8.370 8.370 7.818 0.552 RESID 12 (H): HA 4.750 4.750 4.445 0.305 RESID 12 (H): H 8.570 8.570 7.994 0.576 RESID 13 (K): HA 4.340 4.340 4.173 0.167 RESID 13 (K): H 8.650 8.650 7.611 1.039 RESID 14 (T): HA 4.300 4.300 4.125 0.175 RESID 14 (T): H 8.190 8.190 7.618 0.572 RESID 15 (D): HA 4.660 4.660 4.619 0.041 RESID 15 (D): H 8.370 8.370 7.636 0.734 RESID 16 (S): HA 4.430 4.430 4.353 0.077 RESID 16 (S): H 8.090 8.090 7.540 0.550 RESID 17 (F): HA 4.450 4.450 4.405 0.045 RESID 17 (F): H 8.520 8.520 7.751 0.769 RESID 18 (V): HA 3.850 3.850 3.801 0.049 RESID 18 (V): H 7.930 7.930 7.318 0.612 RESID 19 (G): H 8.220 8.220 7.716 0.504 RESID 20 (L): HA 4.220 4.220 4.293 -0.073 RESID 20 (L): H 7.850 7.850 7.525 0.325 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.225 RESID 4 (H): ----- 0.365 ----- ----- ----- 0.900 RESID 5 (G): ----- ----- ----- ----- ----- 0.445 RESID 6 (Q): ----- 0.142 ----- ----- ----- 0.183 RESID 7 (I): ----- 0.218 ----- ----- ----- 0.779 RESID 8 (S): ----- 0.068 ----- ----- ----- 0.469 RESID 9 (H): ----- 0.299 ----- ----- ----- 0.593 RESID 10 (K): ----- 0.165 ----- ----- ----- 0.422 RESID 11 (R): ----- 0.097 ----- ----- ----- 0.552 RESID 12 (H): ----- 0.305 ----- ----- ----- 0.576 RESID 13 (K): ----- 0.167 ----- ----- ----- 1.039 RESID 14 (T): ----- 0.175 ----- ----- ----- 0.572 RESID 15 (D): ----- 0.041 ----- ----- ----- 0.734 RESID 16 (S): ----- 0.077 ----- ----- ----- 0.550 RESID 17 (F): ----- 0.045 ----- ----- ----- 0.769 RESID 18 (V): ----- 0.049 ----- ----- ----- 0.612 RESID 19 (G): ----- ----- ----- ----- ----- 0.504 RESID 20 (L): ----- -0.073 ----- ----- ----- 0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 19 Average Difference: -0.171 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 19 Average Difference: -0.548 +/- 0.272 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.370 4.370 4.300 0.070 RESID 2 (A): H 8.690 8.690 8.293 0.397 RESID 3 (G): H 8.340 8.340 8.477 -0.137 RESID 4 (H): HA 4.750 4.750 4.649 0.101 RESID 4 (H): H 8.340 8.340 7.765 0.575 RESID 5 (G): H 8.520 8.520 7.925 0.595 RESID 6 (Q): HA 4.370 4.370 4.022 0.348 RESID 6 (Q): H 8.280 8.280 8.192 0.088 RESID 7 (I): HA 4.170 4.170 3.843 0.327 RESID 7 (I): H 8.230 8.230 7.392 0.838 RESID 8 (S): HA 4.410 4.410 4.316 0.094 RESID 8 (S): H 8.300 8.300 8.073 0.227 RESID 9 (H): HA 4.740 4.740 4.524 0.216 RESID 9 (H): H 8.550 8.550 7.890 0.660 RESID 10 (K): HA 4.280 4.280 3.976 0.304 RESID 10 (K): H 8.260 8.260 7.604 0.656 RESID 11 (R): HA 4.300 4.300 4.212 0.088 RESID 11 (R): H 8.370 8.370 7.444 0.926 RESID 12 (H): HA 4.750 4.750 4.547 0.203 RESID 12 (H): H 8.570 8.570 7.841 0.729 RESID 13 (K): HA 4.340 4.340 4.297 0.043 RESID 13 (K): H 8.650 8.650 7.633 1.017 RESID 14 (T): HA 4.300 4.300 4.284 0.016 RESID 14 (T): H 8.190 8.190 7.517 0.673 RESID 15 (D): HA 4.660 4.660 4.647 0.013 RESID 15 (D): H 8.370 8.370 8.268 0.102 RESID 16 (S): HA 4.430 4.430 4.366 0.064 RESID 16 (S): H 8.090 8.090 7.610 0.480 RESID 17 (F): HA 4.450 4.450 4.413 0.037 RESID 17 (F): H 8.520 8.520 7.728 0.792 RESID 18 (V): HA 3.850 3.850 3.943 -0.093 RESID 18 (V): H 7.930 7.930 7.344 0.586 RESID 19 (G): H 8.220 8.220 7.690 0.530 RESID 20 (L): HA 4.220 4.220 4.278 -0.058 RESID 20 (L): H 7.850 7.850 7.574 0.276 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.137 RESID 4 (H): ----- 0.101 ----- ----- ----- 0.575 RESID 5 (G): ----- ----- ----- ----- ----- 0.595 RESID 6 (Q): ----- 0.348 ----- ----- ----- 0.088 RESID 7 (I): ----- 0.327 ----- ----- ----- 0.838 RESID 8 (S): ----- 0.094 ----- ----- ----- 0.227 RESID 9 (H): ----- 0.216 ----- ----- ----- 0.660 RESID 10 (K): ----- 0.304 ----- ----- ----- 0.656 RESID 11 (R): ----- 0.088 ----- ----- ----- 0.926 RESID 12 (H): ----- 0.203 ----- ----- ----- 0.729 RESID 13 (K): ----- 0.043 ----- ----- ----- 1.017 RESID 14 (T): ----- 0.016 ----- ----- ----- 0.673 RESID 15 (D): ----- 0.013 ----- ----- ----- 0.102 RESID 16 (S): ----- 0.064 ----- ----- ----- 0.480 RESID 17 (F): ----- 0.037 ----- ----- ----- 0.792 RESID 18 (V): ----- -0.093 ----- ----- ----- 0.586 RESID 19 (G): ----- ----- ----- ----- ----- 0.530 RESID 20 (L): ----- -0.058 ----- ----- ----- 0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 19 Average Difference: -0.099 +/- 0.126 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: 0.604 ppm Count: 19 Average Difference: -0.527 +/- 0.304 ppm