For BMRB entry 25456: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.661 -0.471 RESID 2 (S): H 7.920 7.920 8.909 -0.989 RESID 3 (G): H 8.190 8.190 8.119 0.071 RESID 4 (L): HA 4.210 4.210 4.250 -0.040 RESID 4 (L): H 7.880 7.880 8.095 -0.215 RESID 5 (S): HA 4.350 4.350 4.480 -0.130 RESID 5 (S): H 8.300 8.300 8.475 -0.175 RESID 6 (F): HA 3.850 3.850 4.734 -0.883 RESID 6 (F): H 8.360 8.360 7.606 0.754 RESID 10 (Y): HA 4.080 4.080 4.695 -0.615 RESID 10 (Y): H 7.090 7.090 7.581 -0.491 RESID 14 (Y): HA 4.270 4.270 4.063 0.207 RESID 14 (Y): H 8.120 8.120 8.229 -0.109 RESID 15 (T): HA 4.210 4.210 4.108 0.102 RESID 15 (T): H 7.820 7.820 7.890 -0.070 RESID 16 (M): HA 3.860 3.860 4.358 -0.498 RESID 16 (M): H 7.980 7.980 7.914 0.066 RESID 17 (V): HA 3.860 3.860 3.736 0.124 RESID 17 (V): H 7.750 7.750 7.793 -0.043 RESID 18 (L): HA 4.020 4.020 3.968 0.052 RESID 18 (L): H 7.740 7.740 7.660 0.080 RESID 19 (H): HA 4.520 4.520 4.549 -0.029 RESID 19 (H): H 8.110 8.110 7.726 0.384 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.071 RESID 4 (L): ----- -0.040 ----- ----- ----- -0.215 RESID 5 (S): ----- -0.130 ----- ----- ----- -0.175 RESID 6 (F): ----- -0.883 ----- ----- ----- 0.754 RESID 10 (Y): ----- -0.615 ----- ----- ----- -0.491 RESID 14 (Y): ----- 0.207 ----- ----- ----- -0.109 RESID 15 (T): ----- 0.102 ----- ----- ----- -0.070 RESID 16 (M): ----- -0.498 ----- ----- ----- 0.066 RESID 17 (V): ----- 0.124 ----- ----- ----- -0.043 RESID 18 (L): ----- 0.052 ----- ----- ----- 0.080 RESID 19 (H): ----- -0.029 ----- ----- ----- 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: 0.365 ppm Count: 13 Average Difference: 0.158 +/- 0.343 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: 0.413 ppm Count: 12 Average Difference: 0.061 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.445 -0.255 RESID 2 (S): H 7.920 7.920 8.248 -0.328 RESID 3 (G): H 8.190 8.190 8.176 0.014 RESID 4 (L): HA 4.210 4.210 4.184 0.026 RESID 4 (L): H 7.880 7.880 8.073 -0.193 RESID 5 (S): HA 4.350 4.350 4.355 -0.005 RESID 5 (S): H 8.300 8.300 8.331 -0.031 RESID 6 (F): HA 3.850 3.850 4.849 -0.999 RESID 6 (F): H 8.360 8.360 7.445 0.915 RESID 10 (Y): HA 4.080 4.080 4.794 -0.714 RESID 10 (Y): H 7.090 7.090 7.672 -0.582 RESID 14 (Y): HA 4.270 4.270 4.203 0.067 RESID 14 (Y): H 8.120 8.120 8.422 -0.302 RESID 15 (T): HA 4.210 4.210 4.178 0.032 RESID 15 (T): H 7.820 7.820 7.951 -0.131 RESID 16 (M): HA 3.860 3.860 4.357 -0.497 RESID 16 (M): H 7.980 7.980 7.977 0.003 RESID 17 (V): HA 3.860 3.860 3.777 0.083 RESID 17 (V): H 7.750 7.750 7.779 -0.029 RESID 18 (L): HA 4.020 4.020 3.992 0.028 RESID 18 (L): H 7.740 7.740 7.550 0.190 RESID 19 (H): HA 4.520 4.520 4.559 -0.039 RESID 19 (H): H 8.110 8.110 7.763 0.347 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.014 RESID 4 (L): ----- 0.026 ----- ----- ----- -0.193 RESID 5 (S): ----- -0.005 ----- ----- ----- -0.031 RESID 6 (F): ----- -0.999 ----- ----- ----- 0.915 RESID 10 (Y): ----- -0.714 ----- ----- ----- -0.582 RESID 14 (Y): ----- 0.067 ----- ----- ----- -0.302 RESID 15 (T): ----- 0.032 ----- ----- ----- -0.131 RESID 16 (M): ----- -0.497 ----- ----- ----- 0.003 RESID 17 (V): ----- 0.083 ----- ----- ----- -0.029 RESID 18 (L): ----- 0.028 ----- ----- ----- 0.190 RESID 19 (H): ----- -0.039 ----- ----- ----- 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: 0.385 ppm Count: 13 Average Difference: 0.208 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 12 Average Difference: 0.010 +/- 0.380 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.544 -0.354 RESID 2 (S): H 7.920 7.920 8.859 -0.939 RESID 3 (G): H 8.190 8.190 8.106 0.084 RESID 4 (L): HA 4.210 4.210 4.252 -0.042 RESID 4 (L): H 7.880 7.880 8.099 -0.219 RESID 5 (S): HA 4.350 4.350 4.473 -0.123 RESID 5 (S): H 8.300 8.300 8.541 -0.241 RESID 6 (F): HA 3.850 3.850 4.802 -0.952 RESID 6 (F): H 8.360 8.360 7.562 0.798 RESID 10 (Y): HA 4.080 4.080 4.842 -0.762 RESID 10 (Y): H 7.090 7.090 7.699 -0.609 RESID 14 (Y): HA 4.270 4.270 4.175 0.095 RESID 14 (Y): H 8.120 8.120 8.366 -0.246 RESID 15 (T): HA 4.210 4.210 4.196 0.014 RESID 15 (T): H 7.820 7.820 7.954 -0.134 RESID 16 (M): HA 3.860 3.860 4.378 -0.518 RESID 16 (M): H 7.980 7.980 7.936 0.044 RESID 17 (V): HA 3.860 3.860 3.779 0.081 RESID 17 (V): H 7.750 7.750 7.787 -0.037 RESID 18 (L): HA 4.020 4.020 4.041 -0.021 RESID 18 (L): H 7.740 7.740 7.598 0.142 RESID 19 (H): HA 4.520 4.520 4.579 -0.059 RESID 19 (H): H 8.110 8.110 7.773 0.337 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.084 RESID 4 (L): ----- -0.042 ----- ----- ----- -0.219 RESID 5 (S): ----- -0.123 ----- ----- ----- -0.241 RESID 6 (F): ----- -0.952 ----- ----- ----- 0.798 RESID 10 (Y): ----- -0.762 ----- ----- ----- -0.609 RESID 14 (Y): ----- 0.095 ----- ----- ----- -0.246 RESID 15 (T): ----- 0.014 ----- ----- ----- -0.134 RESID 16 (M): ----- -0.518 ----- ----- ----- 0.044 RESID 17 (V): ----- 0.081 ----- ----- ----- -0.037 RESID 18 (L): ----- -0.021 ----- ----- ----- 0.142 RESID 19 (H): ----- -0.059 ----- ----- ----- 0.337 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 13 Average Difference: 0.210 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 12 Average Difference: 0.085 +/- 0.440 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.651 -0.461 RESID 2 (S): H 7.920 7.920 8.502 -0.582 RESID 3 (G): H 8.190 8.190 8.218 -0.028 RESID 4 (L): HA 4.210 4.210 4.324 -0.114 RESID 4 (L): H 7.880 7.880 8.024 -0.144 RESID 5 (S): HA 4.350 4.350 4.377 -0.027 RESID 5 (S): H 8.300 8.300 8.540 -0.240 RESID 6 (F): HA 3.850 3.850 4.805 -0.955 RESID 6 (F): H 8.360 8.360 7.629 0.731 RESID 10 (Y): HA 4.080 4.080 4.782 -0.702 RESID 10 (Y): H 7.090 7.090 7.718 -0.628 RESID 14 (Y): HA 4.270 4.270 4.198 0.072 RESID 14 (Y): H 8.120 8.120 8.389 -0.269 RESID 15 (T): HA 4.210 4.210 4.148 0.062 RESID 15 (T): H 7.820 7.820 7.960 -0.140 RESID 16 (M): HA 3.860 3.860 4.420 -0.560 RESID 16 (M): H 7.980 7.980 7.929 0.051 RESID 17 (V): HA 3.860 3.860 3.701 0.159 RESID 17 (V): H 7.750 7.750 7.754 -0.004 RESID 18 (L): HA 4.020 4.020 3.931 0.089 RESID 18 (L): H 7.740 7.740 7.597 0.143 RESID 19 (H): HA 4.520 4.520 4.424 0.096 RESID 19 (H): H 8.110 8.110 7.764 0.346 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.028 RESID 4 (L): ----- -0.114 ----- ----- ----- -0.144 RESID 5 (S): ----- -0.027 ----- ----- ----- -0.240 RESID 6 (F): ----- -0.955 ----- ----- ----- 0.731 RESID 10 (Y): ----- -0.702 ----- ----- ----- -0.628 RESID 14 (Y): ----- 0.072 ----- ----- ----- -0.269 RESID 15 (T): ----- 0.062 ----- ----- ----- -0.140 RESID 16 (M): ----- -0.560 ----- ----- ----- 0.051 RESID 17 (V): ----- 0.159 ----- ----- ----- -0.004 RESID 18 (L): ----- 0.089 ----- ----- ----- 0.143 RESID 19 (H): ----- 0.096 ----- ----- ----- 0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 13 Average Difference: 0.212 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 12 Average Difference: 0.064 +/- 0.373 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.808 -0.618 RESID 2 (S): H 7.920 7.920 9.079 -1.159 RESID 3 (G): H 8.190 8.190 8.395 -0.205 RESID 4 (L): HA 4.210 4.210 4.653 -0.443 RESID 4 (L): H 7.880 7.880 7.895 -0.015 RESID 5 (S): HA 4.350 4.350 4.244 0.106 RESID 5 (S): H 8.300 8.300 8.033 0.267 RESID 6 (F): HA 3.850 3.850 4.502 -0.652 RESID 6 (F): H 8.360 8.360 8.094 0.266 RESID 10 (Y): HA 4.080 4.080 4.718 -0.638 RESID 10 (Y): H 7.090 7.090 7.651 -0.561 RESID 14 (Y): HA 4.270 4.270 4.195 0.075 RESID 14 (Y): H 8.120 8.120 8.499 -0.379 RESID 15 (T): HA 4.210 4.210 4.181 0.029 RESID 15 (T): H 7.820 7.820 8.141 -0.321 RESID 16 (M): HA 3.860 3.860 4.360 -0.500 RESID 16 (M): H 7.980 7.980 7.896 0.084 RESID 17 (V): HA 3.860 3.860 3.708 0.152 RESID 17 (V): H 7.750 7.750 7.716 0.034 RESID 18 (L): HA 4.020 4.020 3.979 0.041 RESID 18 (L): H 7.740 7.740 7.570 0.170 RESID 19 (H): HA 4.520 4.520 4.556 -0.036 RESID 19 (H): H 8.110 8.110 7.752 0.358 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.205 RESID 4 (L): ----- -0.443 ----- ----- ----- -0.015 RESID 5 (S): ----- 0.106 ----- ----- ----- 0.267 RESID 6 (F): ----- -0.652 ----- ----- ----- 0.266 RESID 10 (Y): ----- -0.638 ----- ----- ----- -0.561 RESID 14 (Y): ----- 0.075 ----- ----- ----- -0.379 RESID 15 (T): ----- 0.029 ----- ----- ----- -0.321 RESID 16 (M): ----- -0.500 ----- ----- ----- 0.084 RESID 17 (V): ----- 0.152 ----- ----- ----- 0.034 RESID 18 (L): ----- 0.041 ----- ----- ----- 0.170 RESID 19 (H): ----- -0.036 ----- ----- ----- 0.358 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 13 Average Difference: 0.211 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 12 Average Difference: 0.122 +/- 0.434 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.494 -0.304 RESID 2 (S): H 7.920 7.920 8.474 -0.554 RESID 3 (G): H 8.190 8.190 8.323 -0.133 RESID 4 (L): HA 4.210 4.210 4.833 -0.623 RESID 4 (L): H 7.880 7.880 7.923 -0.043 RESID 5 (S): HA 4.350 4.350 4.553 -0.203 RESID 5 (S): H 8.300 8.300 7.999 0.301 RESID 6 (F): HA 3.850 3.850 4.696 -0.846 RESID 6 (F): H 8.360 8.360 8.112 0.248 RESID 10 (Y): HA 4.080 4.080 4.677 -0.597 RESID 10 (Y): H 7.090 7.090 7.578 -0.488 RESID 14 (Y): HA 4.270 4.270 4.188 0.082 RESID 14 (Y): H 8.120 8.120 8.509 -0.389 RESID 15 (T): HA 4.210 4.210 4.162 0.048 RESID 15 (T): H 7.820 7.820 7.976 -0.156 RESID 16 (M): HA 3.860 3.860 4.453 -0.593 RESID 16 (M): H 7.980 7.980 7.852 0.128 RESID 17 (V): HA 3.860 3.860 3.785 0.075 RESID 17 (V): H 7.750 7.750 7.807 -0.057 RESID 18 (L): HA 4.020 4.020 3.954 0.066 RESID 18 (L): H 7.740 7.740 7.650 0.090 RESID 19 (H): HA 4.520 4.520 4.544 -0.024 RESID 19 (H): H 8.110 8.110 7.727 0.383 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.133 RESID 4 (L): ----- -0.623 ----- ----- ----- -0.043 RESID 5 (S): ----- -0.203 ----- ----- ----- 0.301 RESID 6 (F): ----- -0.846 ----- ----- ----- 0.248 RESID 10 (Y): ----- -0.597 ----- ----- ----- -0.488 RESID 14 (Y): ----- 0.082 ----- ----- ----- -0.389 RESID 15 (T): ----- 0.048 ----- ----- ----- -0.156 RESID 16 (M): ----- -0.593 ----- ----- ----- 0.128 RESID 17 (V): ----- 0.075 ----- ----- ----- -0.057 RESID 18 (L): ----- 0.066 ----- ----- ----- 0.090 RESID 19 (H): ----- -0.024 ----- ----- ----- 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: 0.390 ppm Count: 13 Average Difference: 0.227 +/- 0.330 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: 0.298 ppm Count: 12 Average Difference: 0.056 +/- 0.306 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.592 -0.402 RESID 2 (S): H 7.920 7.920 8.835 -0.915 RESID 3 (G): H 8.190 8.190 8.118 0.072 RESID 4 (L): HA 4.210 4.210 4.356 -0.146 RESID 4 (L): H 7.880 7.880 7.815 0.065 RESID 5 (S): HA 4.350 4.350 4.417 -0.067 RESID 5 (S): H 8.300 8.300 8.166 0.134 RESID 6 (F): HA 3.850 3.850 4.802 -0.952 RESID 6 (F): H 8.360 8.360 7.342 1.018 RESID 10 (Y): HA 4.080 4.080 4.798 -0.718 RESID 10 (Y): H 7.090 7.090 7.684 -0.594 RESID 14 (Y): HA 4.270 4.270 4.103 0.167 RESID 14 (Y): H 8.120 8.120 8.395 -0.275 RESID 15 (T): HA 4.210 4.210 4.184 0.026 RESID 15 (T): H 7.820 7.820 7.733 0.087 RESID 16 (M): HA 3.860 3.860 4.363 -0.503 RESID 16 (M): H 7.980 7.980 7.890 0.090 RESID 17 (V): HA 3.860 3.860 3.691 0.169 RESID 17 (V): H 7.750 7.750 7.866 -0.116 RESID 18 (L): HA 4.020 4.020 4.064 -0.044 RESID 18 (L): H 7.740 7.740 7.810 -0.070 RESID 19 (H): HA 4.520 4.520 4.575 -0.055 RESID 19 (H): H 8.110 8.110 7.772 0.338 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.072 RESID 4 (L): ----- -0.146 ----- ----- ----- 0.065 RESID 5 (S): ----- -0.067 ----- ----- ----- 0.134 RESID 6 (F): ----- -0.952 ----- ----- ----- 1.018 RESID 10 (Y): ----- -0.718 ----- ----- ----- -0.594 RESID 14 (Y): ----- 0.167 ----- ----- ----- -0.275 RESID 15 (T): ----- 0.026 ----- ----- ----- 0.087 RESID 16 (M): ----- -0.503 ----- ----- ----- 0.090 RESID 17 (V): ----- 0.169 ----- ----- ----- -0.116 RESID 18 (L): ----- -0.044 ----- ----- ----- -0.070 RESID 19 (H): ----- -0.055 ----- ----- ----- 0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 13 Average Difference: 0.225 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 12 Average Difference: 0.014 +/- 0.474 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.730 -0.540 RESID 2 (S): H 7.920 7.920 8.836 -0.916 RESID 3 (G): H 8.190 8.190 8.184 0.006 RESID 4 (L): HA 4.210 4.210 4.353 -0.143 RESID 4 (L): H 7.880 7.880 7.999 -0.119 RESID 5 (S): HA 4.350 4.350 4.562 -0.212 RESID 5 (S): H 8.300 8.300 8.409 -0.109 RESID 6 (F): HA 3.850 3.850 4.860 -1.010 RESID 6 (F): H 8.360 8.360 7.468 0.892 RESID 10 (Y): HA 4.080 4.080 4.705 -0.625 RESID 10 (Y): H 7.090 7.090 7.706 -0.616 RESID 14 (Y): HA 4.270 4.270 4.158 0.112 RESID 14 (Y): H 8.120 8.120 8.356 -0.236 RESID 15 (T): HA 4.210 4.210 4.137 0.073 RESID 15 (T): H 7.820 7.820 7.720 0.100 RESID 16 (M): HA 3.860 3.860 4.319 -0.459 RESID 16 (M): H 7.980 7.980 7.963 0.017 RESID 17 (V): HA 3.860 3.860 3.696 0.164 RESID 17 (V): H 7.750 7.750 7.815 -0.065 RESID 18 (L): HA 4.020 4.020 3.953 0.067 RESID 18 (L): H 7.740 7.740 7.658 0.082 RESID 19 (H): HA 4.520 4.520 4.551 -0.031 RESID 19 (H): H 8.110 8.110 7.713 0.397 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.006 RESID 4 (L): ----- -0.143 ----- ----- ----- -0.119 RESID 5 (S): ----- -0.212 ----- ----- ----- -0.109 RESID 6 (F): ----- -1.010 ----- ----- ----- 0.892 RESID 10 (Y): ----- -0.625 ----- ----- ----- -0.616 RESID 14 (Y): ----- 0.112 ----- ----- ----- -0.236 RESID 15 (T): ----- 0.073 ----- ----- ----- 0.100 RESID 16 (M): ----- -0.459 ----- ----- ----- 0.017 RESID 17 (V): ----- 0.164 ----- ----- ----- -0.065 RESID 18 (L): ----- 0.067 ----- ----- ----- 0.082 RESID 19 (H): ----- -0.031 ----- ----- ----- 0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 13 Average Difference: 0.191 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 12 Average Difference: 0.047 +/- 0.452 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.619 -0.429 RESID 2 (S): H 7.920 7.920 8.872 -0.952 RESID 3 (G): H 8.190 8.190 8.252 -0.062 RESID 4 (L): HA 4.210 4.210 4.629 -0.419 RESID 4 (L): H 7.880 7.880 7.990 -0.110 RESID 5 (S): HA 4.350 4.350 4.591 -0.241 RESID 5 (S): H 8.300 8.300 8.246 0.054 RESID 6 (F): HA 3.850 3.850 4.785 -0.935 RESID 6 (F): H 8.360 8.360 8.029 0.331 RESID 10 (Y): HA 4.080 4.080 4.720 -0.639 RESID 10 (Y): H 7.090 7.090 7.623 -0.533 RESID 14 (Y): HA 4.270 4.270 4.187 0.083 RESID 14 (Y): H 8.120 8.120 8.511 -0.391 RESID 15 (T): HA 4.210 4.210 4.169 0.041 RESID 15 (T): H 7.820 7.820 7.989 -0.169 RESID 16 (M): HA 3.860 3.860 4.489 -0.629 RESID 16 (M): H 7.980 7.980 7.839 0.141 RESID 17 (V): HA 3.860 3.860 3.784 0.076 RESID 17 (V): H 7.750 7.750 7.804 -0.054 RESID 18 (L): HA 4.020 4.020 3.943 0.077 RESID 18 (L): H 7.740 7.740 7.626 0.114 RESID 19 (H): HA 4.520 4.520 4.420 0.100 RESID 19 (H): H 8.110 8.110 7.760 0.350 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.062 RESID 4 (L): ----- -0.419 ----- ----- ----- -0.110 RESID 5 (S): ----- -0.241 ----- ----- ----- 0.054 RESID 6 (F): ----- -0.935 ----- ----- ----- 0.331 RESID 10 (Y): ----- -0.639 ----- ----- ----- -0.533 RESID 14 (Y): ----- 0.083 ----- ----- ----- -0.391 RESID 15 (T): ----- 0.041 ----- ----- ----- -0.169 RESID 16 (M): ----- -0.629 ----- ----- ----- 0.141 RESID 17 (V): ----- 0.076 ----- ----- ----- -0.054 RESID 18 (L): ----- 0.077 ----- ----- ----- 0.114 RESID 19 (H): ----- 0.100 ----- ----- ----- 0.350 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: 13 Average Difference: 0.239 +/- 0.343 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: 0.372 ppm Count: 12 Average Difference: 0.107 +/- 0.372 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.805 -0.615 RESID 2 (S): H 7.920 7.920 8.949 -1.029 RESID 3 (G): H 8.190 8.190 8.124 0.066 RESID 4 (L): HA 4.210 4.210 4.400 -0.190 RESID 4 (L): H 7.880 7.880 8.144 -0.264 RESID 5 (S): HA 4.350 4.350 4.471 -0.121 RESID 5 (S): H 8.300 8.300 8.288 0.012 RESID 6 (F): HA 3.850 3.850 4.805 -0.955 RESID 6 (F): H 8.360 8.360 7.859 0.501 RESID 10 (Y): HA 4.080 4.080 4.674 -0.594 RESID 10 (Y): H 7.090 7.090 7.673 -0.583 RESID 14 (Y): HA 4.270 4.270 4.146 0.124 RESID 14 (Y): H 8.120 8.120 8.410 -0.290 RESID 15 (T): HA 4.210 4.210 4.198 0.012 RESID 15 (T): H 7.820 7.820 7.943 -0.123 RESID 16 (M): HA 3.860 3.860 4.384 -0.524 RESID 16 (M): H 7.980 7.980 7.911 0.069 RESID 17 (V): HA 3.860 3.860 3.725 0.135 RESID 17 (V): H 7.750 7.750 7.906 -0.156 RESID 18 (L): HA 4.020 4.020 4.018 0.002 RESID 18 (L): H 7.740 7.740 7.624 0.116 RESID 19 (H): HA 4.520 4.520 4.574 -0.054 RESID 19 (H): H 8.110 8.110 7.760 0.350 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.066 RESID 4 (L): ----- -0.190 ----- ----- ----- -0.264 RESID 5 (S): ----- -0.121 ----- ----- ----- 0.012 RESID 6 (F): ----- -0.955 ----- ----- ----- 0.501 RESID 10 (Y): ----- -0.594 ----- ----- ----- -0.583 RESID 14 (Y): ----- 0.124 ----- ----- ----- -0.290 RESID 15 (T): ----- 0.012 ----- ----- ----- -0.123 RESID 16 (M): ----- -0.524 ----- ----- ----- 0.069 RESID 17 (V): ----- 0.135 ----- ----- ----- -0.156 RESID 18 (L): ----- 0.002 ----- ----- ----- 0.116 RESID 19 (H): ----- -0.054 ----- ----- ----- 0.350 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 13 Average Difference: 0.213 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 12 Average Difference: 0.111 +/- 0.409 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.643 -0.453 RESID 2 (S): H 7.920 7.920 9.064 -1.144 RESID 3 (G): H 8.190 8.190 8.191 -0.001 RESID 4 (L): HA 4.210 4.210 4.613 -0.403 RESID 4 (L): H 7.880 7.880 8.108 -0.228 RESID 5 (S): HA 4.350 4.350 4.366 -0.016 RESID 5 (S): H 8.300 8.300 8.524 -0.224 RESID 6 (F): HA 3.850 3.850 4.799 -0.949 RESID 6 (F): H 8.360 8.360 7.451 0.909 RESID 10 (Y): HA 4.080 4.080 4.751 -0.671 RESID 10 (Y): H 7.090 7.090 7.728 -0.638 RESID 14 (Y): HA 4.270 4.270 4.140 0.130 RESID 14 (Y): H 8.120 8.120 8.464 -0.344 RESID 15 (T): HA 4.210 4.210 4.161 0.049 RESID 15 (T): H 7.820 7.820 8.048 -0.228 RESID 16 (M): HA 3.860 3.860 4.378 -0.518 RESID 16 (M): H 7.980 7.980 7.937 0.043 RESID 17 (V): HA 3.860 3.860 3.719 0.141 RESID 17 (V): H 7.750 7.750 7.928 -0.178 RESID 18 (L): HA 4.020 4.020 3.904 0.116 RESID 18 (L): H 7.740 7.740 7.506 0.234 RESID 19 (H): HA 4.520 4.520 4.544 -0.024 RESID 19 (H): H 8.110 8.110 7.705 0.405 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.001 RESID 4 (L): ----- -0.403 ----- ----- ----- -0.228 RESID 5 (S): ----- -0.016 ----- ----- ----- -0.224 RESID 6 (F): ----- -0.949 ----- ----- ----- 0.909 RESID 10 (Y): ----- -0.671 ----- ----- ----- -0.638 RESID 14 (Y): ----- 0.130 ----- ----- ----- -0.344 RESID 15 (T): ----- 0.049 ----- ----- ----- -0.228 RESID 16 (M): ----- -0.518 ----- ----- ----- 0.043 RESID 17 (V): ----- 0.141 ----- ----- ----- -0.178 RESID 18 (L): ----- 0.116 ----- ----- ----- 0.234 RESID 19 (H): ----- -0.024 ----- ----- ----- 0.405 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 13 Average Difference: 0.222 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 12 Average Difference: 0.116 +/- 0.514 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.419 -0.229 RESID 2 (S): H 7.920 7.920 8.918 -0.998 RESID 3 (G): H 8.190 8.190 8.184 0.006 RESID 4 (L): HA 4.210 4.210 4.764 -0.554 RESID 4 (L): H 7.880 7.880 7.959 -0.079 RESID 5 (S): HA 4.350 4.350 4.638 -0.288 RESID 5 (S): H 8.300 8.300 8.353 -0.053 RESID 6 (F): HA 3.850 3.850 4.732 -0.882 RESID 6 (F): H 8.360 8.360 8.170 0.190 RESID 10 (Y): HA 4.080 4.080 4.738 -0.658 RESID 10 (Y): H 7.090 7.090 7.696 -0.606 RESID 14 (Y): HA 4.270 4.270 4.053 0.217 RESID 14 (Y): H 8.120 8.120 8.248 -0.128 RESID 15 (T): HA 4.210 4.210 4.133 0.077 RESID 15 (T): H 7.820 7.820 7.704 0.116 RESID 16 (M): HA 3.860 3.860 4.340 -0.480 RESID 16 (M): H 7.980 7.980 7.908 0.072 RESID 17 (V): HA 3.860 3.860 3.688 0.172 RESID 17 (V): H 7.750 7.750 7.628 0.122 RESID 18 (L): HA 4.020 4.020 3.954 0.066 RESID 18 (L): H 7.740 7.740 7.493 0.247 RESID 19 (H): HA 4.520 4.520 4.541 -0.021 RESID 19 (H): H 8.110 8.110 7.743 0.367 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.006 RESID 4 (L): ----- -0.554 ----- ----- ----- -0.079 RESID 5 (S): ----- -0.288 ----- ----- ----- -0.053 RESID 6 (F): ----- -0.882 ----- ----- ----- 0.190 RESID 10 (Y): ----- -0.658 ----- ----- ----- -0.606 RESID 14 (Y): ----- 0.217 ----- ----- ----- -0.128 RESID 15 (T): ----- 0.077 ----- ----- ----- 0.116 RESID 16 (M): ----- -0.480 ----- ----- ----- 0.072 RESID 17 (V): ----- 0.172 ----- ----- ----- 0.122 RESID 18 (L): ----- 0.066 ----- ----- ----- 0.247 RESID 19 (H): ----- -0.021 ----- ----- ----- 0.367 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 13 Average Difference: 0.204 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 12 Average Difference: 0.062 +/- 0.382 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.645 -0.455 RESID 2 (S): H 7.920 7.920 8.790 -0.870 RESID 3 (G): H 8.190 8.190 8.341 -0.151 RESID 4 (L): HA 4.210 4.210 4.693 -0.483 RESID 4 (L): H 7.880 7.880 7.877 0.003 RESID 5 (S): HA 4.350 4.350 4.320 0.030 RESID 5 (S): H 8.300 8.300 8.064 0.236 RESID 6 (F): HA 3.850 3.850 4.467 -0.617 RESID 6 (F): H 8.360 8.360 8.255 0.105 RESID 10 (Y): HA 4.080 4.080 4.722 -0.642 RESID 10 (Y): H 7.090 7.090 7.669 -0.579 RESID 14 (Y): HA 4.270 4.270 4.047 0.223 RESID 14 (Y): H 8.120 8.120 8.311 -0.191 RESID 15 (T): HA 4.210 4.210 4.099 0.111 RESID 15 (T): H 7.820 7.820 7.979 -0.159 RESID 16 (M): HA 3.860 3.860 4.396 -0.536 RESID 16 (M): H 7.980 7.980 7.913 0.067 RESID 17 (V): HA 3.860 3.860 3.673 0.187 RESID 17 (V): H 7.750 7.750 7.778 -0.028 RESID 18 (L): HA 4.020 4.020 3.935 0.085 RESID 18 (L): H 7.740 7.740 7.632 0.108 RESID 19 (H): HA 4.520 4.520 4.541 -0.021 RESID 19 (H): H 8.110 8.110 7.707 0.403 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.151 RESID 4 (L): ----- -0.483 ----- ----- ----- 0.003 RESID 5 (S): ----- 0.030 ----- ----- ----- 0.236 RESID 6 (F): ----- -0.617 ----- ----- ----- 0.105 RESID 10 (Y): ----- -0.642 ----- ----- ----- -0.579 RESID 14 (Y): ----- 0.223 ----- ----- ----- -0.191 RESID 15 (T): ----- 0.111 ----- ----- ----- -0.159 RESID 16 (M): ----- -0.536 ----- ----- ----- 0.067 RESID 17 (V): ----- 0.187 ----- ----- ----- -0.028 RESID 18 (L): ----- 0.085 ----- ----- ----- 0.108 RESID 19 (H): ----- -0.021 ----- ----- ----- 0.403 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 13 Average Difference: 0.163 +/- 0.328 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: 0.344 ppm Count: 12 Average Difference: 0.088 +/- 0.348 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.609 -0.419 RESID 2 (S): H 7.920 7.920 8.675 -0.755 RESID 3 (G): H 8.190 8.190 7.926 0.264 RESID 4 (L): HA 4.210 4.210 4.553 -0.343 RESID 4 (L): H 7.880 7.880 8.159 -0.279 RESID 5 (S): HA 4.350 4.350 4.608 -0.258 RESID 5 (S): H 8.300 8.300 7.995 0.305 RESID 6 (F): HA 3.850 3.850 4.787 -0.937 RESID 6 (F): H 8.360 8.360 7.945 0.415 RESID 10 (Y): HA 4.080 4.080 4.570 -0.490 RESID 10 (Y): H 7.090 7.090 7.596 -0.506 RESID 14 (Y): HA 4.270 4.270 4.156 0.114 RESID 14 (Y): H 8.120 8.120 8.271 -0.151 RESID 15 (T): HA 4.210 4.210 4.195 0.015 RESID 15 (T): H 7.820 7.820 7.705 0.115 RESID 16 (M): HA 3.860 3.860 4.347 -0.487 RESID 16 (M): H 7.980 7.980 7.945 0.035 RESID 17 (V): HA 3.860 3.860 3.727 0.133 RESID 17 (V): H 7.750 7.750 7.722 0.028 RESID 18 (L): HA 4.020 4.020 4.058 -0.038 RESID 18 (L): H 7.740 7.740 7.668 0.072 RESID 19 (H): HA 4.520 4.520 4.560 -0.040 RESID 19 (H): H 8.110 8.110 7.787 0.323 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.264 RESID 4 (L): ----- -0.343 ----- ----- ----- -0.279 RESID 5 (S): ----- -0.258 ----- ----- ----- 0.305 RESID 6 (F): ----- -0.937 ----- ----- ----- 0.415 RESID 10 (Y): ----- -0.490 ----- ----- ----- -0.506 RESID 14 (Y): ----- 0.114 ----- ----- ----- -0.151 RESID 15 (T): ----- 0.015 ----- ----- ----- 0.115 RESID 16 (M): ----- -0.487 ----- ----- ----- 0.035 RESID 17 (V): ----- 0.133 ----- ----- ----- 0.028 RESID 18 (L): ----- -0.038 ----- ----- ----- 0.072 RESID 19 (H): ----- -0.040 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 13 Average Difference: 0.223 +/- 0.306 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: 0.340 ppm Count: 12 Average Difference: 0.011 +/- 0.355 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.706 -0.516 RESID 2 (S): H 7.920 7.920 9.190 -1.270 RESID 3 (G): H 8.190 8.190 8.194 -0.004 RESID 4 (L): HA 4.210 4.210 4.656 -0.446 RESID 4 (L): H 7.880 7.880 7.983 -0.103 RESID 5 (S): HA 4.350 4.350 4.329 0.021 RESID 5 (S): H 8.300 8.300 8.134 0.166 RESID 6 (F): HA 3.850 3.850 4.471 -0.621 RESID 6 (F): H 8.360 8.360 8.277 0.083 RESID 10 (Y): HA 4.080 4.080 4.725 -0.645 RESID 10 (Y): H 7.090 7.090 7.716 -0.626 RESID 14 (Y): HA 4.270 4.270 4.100 0.170 RESID 14 (Y): H 8.120 8.120 8.386 -0.266 RESID 15 (T): HA 4.210 4.210 4.061 0.149 RESID 15 (T): H 7.820 7.820 8.013 -0.193 RESID 16 (M): HA 3.860 3.860 4.334 -0.474 RESID 16 (M): H 7.980 7.980 7.905 0.075 RESID 17 (V): HA 3.860 3.860 3.744 0.116 RESID 17 (V): H 7.750 7.750 7.810 -0.060 RESID 18 (L): HA 4.020 4.020 3.944 0.076 RESID 18 (L): H 7.740 7.740 7.633 0.107 RESID 19 (H): HA 4.520 4.520 4.535 -0.015 RESID 19 (H): H 8.110 8.110 7.716 0.394 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.004 RESID 4 (L): ----- -0.446 ----- ----- ----- -0.103 RESID 5 (S): ----- 0.021 ----- ----- ----- 0.166 RESID 6 (F): ----- -0.621 ----- ----- ----- 0.083 RESID 10 (Y): ----- -0.645 ----- ----- ----- -0.626 RESID 14 (Y): ----- 0.170 ----- ----- ----- -0.266 RESID 15 (T): ----- 0.149 ----- ----- ----- -0.193 RESID 16 (M): ----- -0.474 ----- ----- ----- 0.075 RESID 17 (V): ----- 0.116 ----- ----- ----- -0.060 RESID 18 (L): ----- 0.076 ----- ----- ----- 0.107 RESID 19 (H): ----- -0.015 ----- ----- ----- 0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 13 Average Difference: 0.169 +/- 0.316 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: 0.441 ppm Count: 12 Average Difference: 0.141 +/- 0.436 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.527 -0.337 RESID 2 (S): H 7.920 7.920 8.707 -0.787 RESID 3 (G): H 8.190 8.190 8.393 -0.203 RESID 4 (L): HA 4.210 4.210 4.446 -0.236 RESID 4 (L): H 7.880 7.880 8.057 -0.177 RESID 5 (S): HA 4.350 4.350 4.521 -0.171 RESID 5 (S): H 8.300 8.300 8.269 0.031 RESID 6 (F): HA 3.850 3.850 4.788 -0.938 RESID 6 (F): H 8.360 8.360 7.400 0.960 RESID 10 (Y): HA 4.080 4.080 4.654 -0.574 RESID 10 (Y): H 7.090 7.090 7.613 -0.523 RESID 14 (Y): HA 4.270 4.270 4.064 0.206 RESID 14 (Y): H 8.120 8.120 8.203 -0.083 RESID 15 (T): HA 4.210 4.210 4.110 0.100 RESID 15 (T): H 7.820 7.820 8.008 -0.189 RESID 16 (M): HA 3.860 3.860 4.315 -0.455 RESID 16 (M): H 7.980 7.980 7.954 0.026 RESID 17 (V): HA 3.860 3.860 3.773 0.087 RESID 17 (V): H 7.750 7.750 7.737 0.013 RESID 18 (L): HA 4.020 4.020 3.916 0.104 RESID 18 (L): H 7.740 7.740 7.449 0.291 RESID 19 (H): HA 4.520 4.520 4.525 -0.005 RESID 19 (H): H 8.110 8.110 7.719 0.391 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.203 RESID 4 (L): ----- -0.236 ----- ----- ----- -0.177 RESID 5 (S): ----- -0.171 ----- ----- ----- 0.031 RESID 6 (F): ----- -0.938 ----- ----- ----- 0.960 RESID 10 (Y): ----- -0.574 ----- ----- ----- -0.523 RESID 14 (Y): ----- 0.206 ----- ----- ----- -0.083 RESID 15 (T): ----- 0.100 ----- ----- ----- -0.189 RESID 16 (M): ----- -0.455 ----- ----- ----- 0.026 RESID 17 (V): ----- 0.087 ----- ----- ----- 0.013 RESID 18 (L): ----- 0.104 ----- ----- ----- 0.291 RESID 19 (H): ----- -0.005 ----- ----- ----- 0.391 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 13 Average Difference: 0.163 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 12 Average Difference: 0.021 +/- 0.444 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.651 -0.461 RESID 2 (S): H 7.920 7.920 8.919 -0.999 RESID 3 (G): H 8.190 8.190 8.306 -0.116 RESID 4 (L): HA 4.210 4.210 4.524 -0.314 RESID 4 (L): H 7.880 7.880 8.228 -0.348 RESID 5 (S): HA 4.350 4.350 4.545 -0.195 RESID 5 (S): H 8.300 8.300 8.110 0.190 RESID 6 (F): HA 3.850 3.850 4.773 -0.923 RESID 6 (F): H 8.360 8.360 8.304 0.056 RESID 10 (Y): HA 4.080 4.080 4.761 -0.681 RESID 10 (Y): H 7.090 7.090 7.626 -0.536 RESID 14 (Y): HA 4.270 4.270 4.043 0.227 RESID 14 (Y): H 8.120 8.120 8.330 -0.210 RESID 15 (T): HA 4.210 4.210 4.108 0.102 RESID 15 (T): H 7.820 7.820 7.887 -0.067 RESID 16 (M): HA 3.860 3.860 4.340 -0.480 RESID 16 (M): H 7.980 7.980 7.855 0.125 RESID 17 (V): HA 3.860 3.860 3.669 0.191 RESID 17 (V): H 7.750 7.750 7.805 -0.055 RESID 18 (L): HA 4.020 4.020 4.033 -0.013 RESID 18 (L): H 7.740 7.740 7.743 -0.003 RESID 19 (H): HA 4.520 4.520 4.553 -0.033 RESID 19 (H): H 8.110 8.110 7.763 0.347 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.116 RESID 4 (L): ----- -0.314 ----- ----- ----- -0.348 RESID 5 (S): ----- -0.195 ----- ----- ----- 0.190 RESID 6 (F): ----- -0.923 ----- ----- ----- 0.056 RESID 10 (Y): ----- -0.681 ----- ----- ----- -0.536 RESID 14 (Y): ----- 0.227 ----- ----- ----- -0.210 RESID 15 (T): ----- 0.102 ----- ----- ----- -0.067 RESID 16 (M): ----- -0.480 ----- ----- ----- 0.125 RESID 17 (V): ----- 0.191 ----- ----- ----- -0.055 RESID 18 (L): ----- -0.013 ----- ----- ----- -0.003 RESID 19 (H): ----- -0.033 ----- ----- ----- 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: 0.393 ppm Count: 13 Average Difference: 0.211 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 12 Average Difference: 0.135 +/- 0.360 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.565 -0.375 RESID 2 (S): H 7.920 7.920 8.619 -0.699 RESID 3 (G): H 8.190 8.190 7.998 0.192 RESID 4 (L): HA 4.210 4.210 4.220 -0.010 RESID 4 (L): H 7.880 7.880 8.082 -0.202 RESID 5 (S): HA 4.350 4.350 4.529 -0.179 RESID 5 (S): H 8.300 8.300 8.366 -0.066 RESID 6 (F): HA 3.850 3.850 4.708 -0.858 RESID 6 (F): H 8.360 8.360 7.453 0.907 RESID 10 (Y): HA 4.080 4.080 4.775 -0.695 RESID 10 (Y): H 7.090 7.090 7.638 -0.548 RESID 14 (Y): HA 4.270 4.270 4.099 0.171 RESID 14 (Y): H 8.120 8.120 8.309 -0.189 RESID 15 (T): HA 4.210 4.210 4.106 0.104 RESID 15 (T): H 7.820 7.820 7.678 0.142 RESID 16 (M): HA 3.860 3.860 4.354 -0.494 RESID 16 (M): H 7.980 7.980 7.901 0.079 RESID 17 (V): HA 3.860 3.860 3.691 0.169 RESID 17 (V): H 7.750 7.750 7.628 0.122 RESID 18 (L): HA 4.020 4.020 3.909 0.111 RESID 18 (L): H 7.740 7.740 7.439 0.301 RESID 19 (H): HA 4.520 4.520 4.522 -0.002 RESID 19 (H): H 8.110 8.110 7.725 0.385 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.192 RESID 4 (L): ----- -0.010 ----- ----- ----- -0.202 RESID 5 (S): ----- -0.179 ----- ----- ----- -0.066 RESID 6 (F): ----- -0.858 ----- ----- ----- 0.907 RESID 10 (Y): ----- -0.695 ----- ----- ----- -0.548 RESID 14 (Y): ----- 0.171 ----- ----- ----- -0.189 RESID 15 (T): ----- 0.104 ----- ----- ----- 0.142 RESID 16 (M): ----- -0.494 ----- ----- ----- 0.079 RESID 17 (V): ----- 0.169 ----- ----- ----- 0.122 RESID 18 (L): ----- 0.111 ----- ----- ----- 0.301 RESID 19 (H): ----- -0.002 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 13 Average Difference: 0.197 +/- 0.335 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: 0.409 ppm Count: 12 Average Difference: -0.035 +/- 0.426 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.494 -0.304 RESID 2 (S): H 7.920 7.920 8.495 -0.575 RESID 3 (G): H 8.190 8.190 7.908 0.282 RESID 4 (L): HA 4.210 4.210 4.516 -0.306 RESID 4 (L): H 7.880 7.880 8.050 -0.170 RESID 5 (S): HA 4.350 4.350 4.352 -0.002 RESID 5 (S): H 8.300 8.300 7.991 0.309 RESID 6 (F): HA 3.850 3.850 4.563 -0.713 RESID 6 (F): H 8.360 8.360 8.094 0.266 RESID 10 (Y): HA 4.080 4.080 4.751 -0.671 RESID 10 (Y): H 7.090 7.090 7.852 -0.762 RESID 14 (Y): HA 4.270 4.270 4.099 0.171 RESID 14 (Y): H 8.120 8.120 8.267 -0.147 RESID 15 (T): HA 4.210 4.210 4.229 -0.019 RESID 15 (T): H 7.820 7.820 7.863 -0.043 RESID 16 (M): HA 3.860 3.860 4.532 -0.672 RESID 16 (M): H 7.980 7.980 7.813 0.167 RESID 17 (V): HA 3.860 3.860 3.721 0.139 RESID 17 (V): H 7.750 7.750 7.824 -0.074 RESID 18 (L): HA 4.020 4.020 4.045 -0.025 RESID 18 (L): H 7.740 7.740 7.786 -0.046 RESID 19 (H): HA 4.520 4.520 4.446 0.074 RESID 19 (H): H 8.110 8.110 7.808 0.302 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.282 RESID 4 (L): ----- -0.306 ----- ----- ----- -0.170 RESID 5 (S): ----- -0.002 ----- ----- ----- 0.309 RESID 6 (F): ----- -0.713 ----- ----- ----- 0.266 RESID 10 (Y): ----- -0.671 ----- ----- ----- -0.762 RESID 14 (Y): ----- 0.171 ----- ----- ----- -0.147 RESID 15 (T): ----- -0.019 ----- ----- ----- -0.043 RESID 16 (M): ----- -0.672 ----- ----- ----- 0.167 RESID 17 (V): ----- 0.139 ----- ----- ----- -0.074 RESID 18 (L): ----- -0.025 ----- ----- ----- -0.046 RESID 19 (H): ----- 0.074 ----- ----- ----- 0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 13 Average Difference: 0.207 +/- 0.312 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: 0.334 ppm Count: 12 Average Difference: 0.041 +/- 0.346 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.190 4.190 4.424 -0.234 RESID 2 (S): H 7.920 7.920 8.341 -0.421 RESID 3 (G): H 8.190 8.190 8.384 -0.194 RESID 4 (L): HA 4.210 4.210 4.613 -0.403 RESID 4 (L): H 7.880 7.880 7.896 -0.016 RESID 5 (S): HA 4.350 4.350 4.222 0.128 RESID 5 (S): H 8.300 8.300 8.045 0.255 RESID 6 (F): HA 3.850 3.850 4.472 -0.622 RESID 6 (F): H 8.360 8.360 8.173 0.187 RESID 10 (Y): HA 4.080 4.080 4.822 -0.742 RESID 10 (Y): H 7.090 7.090 7.689 -0.599 RESID 14 (Y): HA 4.270 4.270 4.056 0.214 RESID 14 (Y): H 8.120 8.120 8.371 -0.251 RESID 15 (T): HA 4.210 4.210 4.147 0.063 RESID 15 (T): H 7.820 7.820 7.947 -0.127 RESID 16 (M): HA 3.860 3.860 4.379 -0.519 RESID 16 (M): H 7.980 7.980 7.910 0.070 RESID 17 (V): HA 3.860 3.860 3.626 0.234 RESID 17 (V): H 7.750 7.750 7.871 -0.121 RESID 18 (L): HA 4.020 4.020 3.952 0.068 RESID 18 (L): H 7.740 7.740 7.604 0.136 RESID 19 (H): HA 4.520 4.520 4.435 0.085 RESID 19 (H): H 8.110 8.110 7.781 0.329 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.194 RESID 4 (L): ----- -0.403 ----- ----- ----- -0.016 RESID 5 (S): ----- 0.128 ----- ----- ----- 0.255 RESID 6 (F): ----- -0.622 ----- ----- ----- 0.187 RESID 10 (Y): ----- -0.742 ----- ----- ----- -0.599 RESID 14 (Y): ----- 0.214 ----- ----- ----- -0.251 RESID 15 (T): ----- 0.063 ----- ----- ----- -0.127 RESID 16 (M): ----- -0.519 ----- ----- ----- 0.070 RESID 17 (V): ----- 0.234 ----- ----- ----- -0.121 RESID 18 (L): ----- 0.068 ----- ----- ----- 0.136 RESID 19 (H): ----- 0.085 ----- ----- ----- 0.329 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 13 Average Difference: 0.145 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.274 ppm Count: 12 Average Difference: 0.063 +/- 0.278 ppm