For BMRB entry 19581: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.109 0.101 RESID 2 (K): CA 58.800 58.800 58.495 0.305 RESID 2 (K): CB 33.100 33.100 32.284 0.816 RESID 3 (K): HA 4.090 4.090 4.093 -0.003 RESID 3 (K): CA 59.100 59.100 59.194 -0.094 RESID 3 (K): CB 32.700 32.700 32.027 0.673 RESID 3 (K): H 8.170 8.170 8.356 -0.186 RESID 4 (L): HA 4.290 4.290 4.079 0.211 RESID 4 (L): CA 57.400 57.400 57.567 -0.167 RESID 4 (L): CB 42.300 42.300 41.112 1.188 RESID 4 (L): H 7.210 7.210 7.621 -0.411 RESID 5 (F): HA 4.290 4.290 4.067 0.223 RESID 5 (F): CA 61.300 61.300 62.238 -0.938 RESID 5 (F): CB 38.900 38.900 39.167 -0.267 RESID 5 (F): H 7.670 7.670 7.663 0.007 RESID 6 (I): HA 3.720 3.720 3.476 0.244 RESID 6 (I): CA 64.400 64.400 65.491 -1.091 RESID 6 (I): CB 38.000 38.000 37.794 0.206 RESID 6 (I): H 7.790 7.790 8.732 -0.942 RESID 7 (M): HA 4.170 4.170 4.000 0.170 RESID 7 (M): CA 58.700 58.700 59.602 -0.902 RESID 7 (M): CB 32.500 32.500 32.538 -0.038 RESID 7 (M): H 7.800 7.800 7.700 0.100 RESID 8 (I): HA 3.830 3.830 3.691 0.139 RESID 8 (I): CA 65.100 65.100 65.023 0.077 RESID 8 (I): CB 38.400 38.400 37.660 0.740 RESID 8 (I): H 8.190 8.190 7.708 0.482 RESID 9 (V): HA 3.640 3.640 3.754 -0.114 RESID 9 (V): CA 67.000 67.000 64.948 2.052 RESID 9 (V): CB 31.500 31.500 30.151 1.349 RESID 9 (V): H 8.350 8.350 7.822 0.528 RESID 10 (G): CA 46.900 46.900 47.495 -0.595 RESID 10 (G): H 8.370 8.370 8.502 -0.132 RESID 11 (G): CA 46.300 46.300 46.505 -0.205 RESID 11 (G): H 7.800 7.800 7.558 0.242 RESID 12 (L): HA 4.260 4.260 4.087 0.173 RESID 12 (L): CA 57.800 57.800 57.227 0.573 RESID 12 (L): CB 42.100 42.100 41.469 0.631 RESID 12 (L): H 8.070 8.070 7.347 0.723 RESID 13 (V): HA 3.700 3.700 3.627 0.073 RESID 13 (V): CA 66.700 66.700 66.272 0.428 RESID 13 (V): CB 31.900 31.900 31.477 0.423 RESID 13 (V): H 8.450 8.450 8.363 0.087 RESID 14 (G): CA 47.000 47.000 47.187 -0.187 RESID 14 (G): H 7.900 7.900 8.441 -0.541 RESID 15 (L): HA 4.120 4.120 4.083 0.037 RESID 15 (L): CA 57.700 57.700 57.346 0.354 RESID 15 (L): CB 42.000 42.000 41.222 0.778 RESID 15 (L): H 7.800 7.800 7.483 0.317 RESID 16 (R): HA 4.110 4.110 4.116 -0.006 RESID 16 (R): CA 59.200 59.200 59.190 0.010 RESID 16 (R): CB 29.400 29.400 29.561 -0.161 RESID 16 (R): H 7.750 7.750 8.079 -0.329 RESID 17 (I): HA 3.870 3.870 3.843 0.027 RESID 17 (I): CA 65.000 65.000 64.811 0.189 RESID 17 (I): CB 37.900 37.900 37.913 -0.013 RESID 17 (I): H 7.910 7.910 7.407 0.503 RESID 18 (V): HA 3.560 3.560 3.542 0.018 RESID 18 (V): CA 67.500 67.500 66.843 0.657 RESID 18 (V): CB 31.600 31.600 31.676 -0.076 RESID 18 (V): H 8.030 8.030 8.247 -0.217 RESID 19 (F): HA 4.340 4.340 4.047 0.293 RESID 19 (F): CA 61.000 61.000 61.404 -0.404 RESID 19 (F): CB 38.400 38.400 38.754 -0.354 RESID 19 (F): H 8.370 8.370 8.631 -0.261 RESID 20 (A): HA 4.150 4.150 3.796 0.354 RESID 20 (A): CA 55.900 55.900 55.271 0.629 RESID 20 (A): CB 17.400 17.400 18.066 -0.666 RESID 20 (A): H 8.190 8.190 8.040 0.150 RESID 21 (V): HA 3.630 3.630 3.643 -0.013 RESID 21 (V): CA 67.300 67.300 66.528 0.772 RESID 21 (V): CB 31.700 31.700 31.084 0.616 RESID 21 (V): H 8.690 8.690 7.983 0.707 RESID 22 (L): HA 4.050 4.050 3.851 0.199 RESID 22 (L): CA 58.400 58.400 58.233 0.167 RESID 22 (L): CB 41.700 41.700 41.532 0.168 RESID 22 (L): H 8.910 8.910 8.398 0.512 RESID 23 (S): HA 4.130 4.130 3.958 0.172 RESID 23 (S): CA 62.500 62.500 61.329 1.171 RESID 23 (S): CB 62.700 62.700 62.942 -0.242 RESID 23 (S): H 8.070 8.070 7.945 0.125 RESID 24 (I): HA 3.830 3.830 3.772 0.058 RESID 24 (I): CA 64.900 64.900 63.979 0.921 RESID 24 (I): CB 38.300 38.300 37.975 0.325 RESID 24 (I): H 8.100 8.100 8.121 -0.021 RESID 25 (K): HA 4.120 4.120 4.039 0.081 RESID 25 (K): CA 58.600 58.600 58.759 -0.159 RESID 25 (K): CB 32.000 32.000 32.036 -0.036 RESID 25 (K): H 8.540 8.540 7.958 0.582 RESID 26 (K): HA 4.200 4.200 4.151 0.049 RESID 26 (K): CA 57.800 57.800 57.498 0.302 RESID 26 (K): CB 32.400 32.400 32.815 -0.415 RESID 26 (K): H 8.350 8.350 7.739 0.611 N HA C CA CB H RESID 3 (K): ----- -0.003 ----- -0.094 0.673 -0.186 RESID 4 (L): ----- 0.211 ----- -0.167 1.188 -0.411 RESID 5 (F): ----- 0.223 ----- -0.938 -0.267 0.007 RESID 6 (I): ----- 0.244 ----- -1.091 0.206 -0.942 RESID 7 (M): ----- 0.170 ----- -0.902 -0.038 0.100 RESID 8 (I): ----- 0.139 ----- 0.077 0.740 0.482 RESID 9 (V): ----- -0.114 ----- 2.052 1.349 0.528 RESID 10 (G): ----- ----- ----- -0.595 ----- -0.132 RESID 11 (G): ----- ----- ----- -0.205 ----- 0.242 RESID 12 (L): ----- 0.173 ----- 0.573 0.631 0.723 RESID 13 (V): ----- 0.073 ----- 0.428 0.423 0.087 RESID 14 (G): ----- ----- ----- -0.187 ----- -0.541 RESID 15 (L): ----- 0.037 ----- 0.354 0.778 0.317 RESID 16 (R): ----- -0.006 ----- 0.010 -0.161 -0.329 RESID 17 (I): ----- 0.027 ----- 0.189 -0.013 0.503 RESID 18 (V): ----- 0.018 ----- 0.657 -0.076 -0.217 RESID 19 (F): ----- 0.293 ----- -0.404 -0.354 -0.261 RESID 20 (A): ----- 0.354 ----- 0.629 -0.666 0.150 RESID 21 (V): ----- -0.013 ----- 0.772 0.616 0.707 RESID 22 (L): ----- 0.199 ----- 0.167 0.168 0.512 RESID 23 (S): ----- 0.172 ----- 1.171 -0.242 0.125 RESID 24 (I): ----- 0.058 ----- 0.921 0.325 -0.021 RESID 25 (K): ----- 0.081 ----- -0.159 -0.036 0.582 RESID 26 (K): ----- 0.049 ----- 0.302 -0.415 0.611 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: 28 Average Difference: -0.141 +/- 0.116 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: 0.701 ppm Count: 25 Average Difference: -0.155 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.585 ppm Count: 22 Average Difference: -0.257 +/- 0.539 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 24 Average Difference: -0.110 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.151 0.059 RESID 2 (K): CA 58.800 58.800 58.643 0.157 RESID 2 (K): CB 33.100 33.100 31.824 1.276 RESID 3 (K): HA 4.090 4.090 4.081 0.009 RESID 3 (K): CA 59.100 59.100 59.062 0.038 RESID 3 (K): CB 32.700 32.700 31.716 0.984 RESID 3 (K): H 8.170 8.170 8.367 -0.197 RESID 4 (L): HA 4.290 4.290 4.092 0.198 RESID 4 (L): CA 57.400 57.400 57.403 -0.003 RESID 4 (L): CB 42.300 42.300 41.678 0.622 RESID 4 (L): H 7.210 7.210 7.463 -0.253 RESID 5 (F): HA 4.290 4.290 4.048 0.242 RESID 5 (F): CA 61.300 61.300 62.312 -1.012 RESID 5 (F): CB 38.900 38.900 39.266 -0.366 RESID 5 (F): H 7.670 7.670 8.031 -0.361 RESID 6 (I): HA 3.720 3.720 3.520 0.200 RESID 6 (I): CA 64.400 64.400 65.447 -1.047 RESID 6 (I): CB 38.000 38.000 37.768 0.232 RESID 6 (I): H 7.790 7.790 8.791 -1.001 RESID 7 (M): HA 4.170 4.170 4.063 0.107 RESID 7 (M): CA 58.700 58.700 58.988 -0.288 RESID 7 (M): CB 32.500 32.500 32.182 0.318 RESID 7 (M): H 7.800 7.800 7.437 0.363 RESID 8 (I): HA 3.830 3.830 3.669 0.161 RESID 8 (I): CA 65.100 65.100 65.113 -0.013 RESID 8 (I): CB 38.400 38.400 37.650 0.750 RESID 8 (I): H 8.190 8.190 7.678 0.512 RESID 9 (V): HA 3.640 3.640 3.636 0.004 RESID 9 (V): CA 67.000 67.000 65.804 1.196 RESID 9 (V): CB 31.500 31.500 31.015 0.485 RESID 9 (V): H 8.350 8.350 7.852 0.498 RESID 10 (G): CA 46.900 46.900 47.426 -0.526 RESID 10 (G): H 8.370 8.370 8.405 -0.035 RESID 11 (G): CA 46.300 46.300 46.630 -0.330 RESID 11 (G): H 7.800 7.800 7.466 0.334 RESID 12 (L): HA 4.260 4.260 4.107 0.153 RESID 12 (L): CA 57.800 57.800 57.450 0.350 RESID 12 (L): CB 42.100 42.100 41.509 0.591 RESID 12 (L): H 8.070 8.070 7.356 0.714 RESID 13 (V): HA 3.700 3.700 3.733 -0.033 RESID 13 (V): CA 66.700 66.700 66.246 0.454 RESID 13 (V): CB 31.900 31.900 30.951 0.949 RESID 13 (V): H 8.450 8.450 8.529 -0.079 RESID 14 (G): CA 47.000 47.000 47.139 -0.139 RESID 14 (G): H 7.900 7.900 7.845 0.055 RESID 15 (L): HA 4.120 4.120 4.092 0.028 RESID 15 (L): CA 57.700 57.700 57.737 -0.037 RESID 15 (L): CB 42.000 42.000 41.228 0.772 RESID 15 (L): H 7.800 7.800 8.186 -0.386 RESID 16 (R): HA 4.110 4.110 4.133 -0.023 RESID 16 (R): CA 59.200 59.200 59.201 -0.001 RESID 16 (R): CB 29.400 29.400 29.669 -0.269 RESID 16 (R): H 7.750 7.750 7.677 0.073 RESID 17 (I): HA 3.870 3.870 3.787 0.083 RESID 17 (I): CA 65.000 65.000 65.027 -0.027 RESID 17 (I): CB 37.900 37.900 37.891 0.009 RESID 17 (I): H 7.910 7.910 7.510 0.400 RESID 18 (V): HA 3.560 3.560 3.606 -0.046 RESID 18 (V): CA 67.500 67.500 66.542 0.958 RESID 18 (V): CB 31.600 31.600 30.927 0.673 RESID 18 (V): H 8.030 8.030 7.953 0.077 RESID 19 (F): HA 4.340 4.340 4.057 0.283 RESID 19 (F): CA 61.000 61.000 61.792 -0.792 RESID 19 (F): CB 38.400 38.400 38.312 0.088 RESID 19 (F): H 8.370 8.370 8.652 -0.282 RESID 20 (A): HA 4.150 4.150 4.070 0.080 RESID 20 (A): CA 55.900 55.900 55.474 0.426 RESID 20 (A): CB 17.400 17.400 18.130 -0.730 RESID 20 (A): H 8.190 8.190 7.769 0.421 RESID 21 (V): HA 3.630 3.630 3.689 -0.059 RESID 21 (V): CA 67.300 67.300 66.438 0.862 RESID 21 (V): CB 31.700 31.700 31.028 0.672 RESID 21 (V): H 8.690 8.690 7.727 0.963 RESID 22 (L): HA 4.050 4.050 3.867 0.183 RESID 22 (L): CA 58.400 58.400 58.435 -0.035 RESID 22 (L): CB 41.700 41.700 41.440 0.260 RESID 22 (L): H 8.910 8.910 8.533 0.377 RESID 23 (S): HA 4.130 4.130 4.239 -0.109 RESID 23 (S): CA 62.500 62.500 61.862 0.638 RESID 23 (S): CB 62.700 62.700 63.317 -0.617 RESID 23 (S): H 8.070 8.070 8.180 -0.110 RESID 24 (I): HA 3.830 3.830 3.831 -0.001 RESID 24 (I): CA 64.900 64.900 64.075 0.825 RESID 24 (I): CB 38.300 38.300 37.980 0.320 RESID 24 (I): H 8.100 8.100 8.204 -0.104 RESID 25 (K): HA 4.120 4.120 4.031 0.089 RESID 25 (K): CA 58.600 58.600 59.015 -0.415 RESID 25 (K): CB 32.000 32.000 32.340 -0.340 RESID 25 (K): H 8.540 8.540 8.063 0.477 RESID 26 (K): HA 4.200 4.200 4.172 0.028 RESID 26 (K): CA 57.800 57.800 57.537 0.263 RESID 26 (K): CB 32.400 32.400 32.887 -0.487 RESID 26 (K): H 8.350 8.350 7.663 0.687 N HA C CA CB H RESID 3 (K): ----- 0.009 ----- 0.038 0.984 -0.197 RESID 4 (L): ----- 0.198 ----- -0.003 0.622 -0.253 RESID 5 (F): ----- 0.242 ----- -1.012 -0.366 -0.361 RESID 6 (I): ----- 0.200 ----- -1.047 0.232 -1.001 RESID 7 (M): ----- 0.107 ----- -0.288 0.318 0.363 RESID 8 (I): ----- 0.161 ----- -0.013 0.750 0.512 RESID 9 (V): ----- 0.004 ----- 1.196 0.485 0.498 RESID 10 (G): ----- ----- ----- -0.526 ----- -0.035 RESID 11 (G): ----- ----- ----- -0.330 ----- 0.334 RESID 12 (L): ----- 0.153 ----- 0.350 0.591 0.714 RESID 13 (V): ----- -0.033 ----- 0.454 0.949 -0.079 RESID 14 (G): ----- ----- ----- -0.139 ----- 0.055 RESID 15 (L): ----- 0.028 ----- -0.037 0.772 -0.386 RESID 16 (R): ----- -0.023 ----- -0.001 -0.269 0.073 RESID 17 (I): ----- 0.083 ----- -0.027 0.009 0.400 RESID 18 (V): ----- -0.046 ----- 0.958 0.673 0.077 RESID 19 (F): ----- 0.283 ----- -0.792 0.088 -0.282 RESID 20 (A): ----- 0.080 ----- 0.426 -0.730 0.421 RESID 21 (V): ----- -0.059 ----- 0.862 0.672 0.963 RESID 22 (L): ----- 0.183 ----- -0.035 0.260 0.377 RESID 23 (S): ----- -0.109 ----- 0.638 -0.617 -0.110 RESID 24 (I): ----- -0.001 ----- 0.825 0.320 -0.104 RESID 25 (K): ----- 0.089 ----- -0.415 -0.340 0.477 RESID 26 (K): ----- 0.028 ----- 0.263 -0.487 0.687 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 28 Average Difference: -0.107 +/- 0.116 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: 0.573 ppm Count: 25 Average Difference: -0.060 +/- 0.581 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 22 Average Difference: -0.281 +/- 0.560 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 24 Average Difference: -0.131 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.081 0.129 RESID 2 (K): CA 58.800 58.800 58.721 0.079 RESID 2 (K): CB 33.100 33.100 32.693 0.407 RESID 3 (K): HA 4.090 4.090 4.103 -0.013 RESID 3 (K): CA 59.100 59.100 59.194 -0.094 RESID 3 (K): CB 32.700 32.700 32.064 0.636 RESID 3 (K): H 8.170 8.170 8.293 -0.123 RESID 4 (L): HA 4.290 4.290 4.046 0.244 RESID 4 (L): CA 57.400 57.400 57.875 -0.475 RESID 4 (L): CB 42.300 42.300 41.069 1.231 RESID 4 (L): H 7.210 7.210 7.568 -0.358 RESID 5 (F): HA 4.290 4.290 4.087 0.203 RESID 5 (F): CA 61.300 61.300 62.025 -0.725 RESID 5 (F): CB 38.900 38.900 39.115 -0.215 RESID 5 (F): H 7.670 7.670 7.553 0.117 RESID 6 (I): HA 3.720 3.720 3.437 0.283 RESID 6 (I): CA 64.400 64.400 65.525 -1.125 RESID 6 (I): CB 38.000 38.000 37.777 0.223 RESID 6 (I): H 7.790 7.790 8.689 -0.899 RESID 7 (M): HA 4.170 4.170 4.036 0.134 RESID 7 (M): CA 58.700 58.700 58.795 -0.095 RESID 7 (M): CB 32.500 32.500 32.033 0.467 RESID 7 (M): H 7.800 7.800 8.003 -0.203 RESID 8 (I): HA 3.830 3.830 3.676 0.154 RESID 8 (I): CA 65.100 65.100 65.145 -0.045 RESID 8 (I): CB 38.400 38.400 37.694 0.706 RESID 8 (I): H 8.190 8.190 7.632 0.558 RESID 9 (V): HA 3.640 3.640 3.686 -0.046 RESID 9 (V): CA 67.000 67.000 65.767 1.233 RESID 9 (V): CB 31.500 31.500 30.537 0.963 RESID 9 (V): H 8.350 8.350 7.901 0.449 RESID 10 (G): CA 46.900 46.900 47.252 -0.352 RESID 10 (G): H 8.370 8.370 8.437 -0.067 RESID 11 (G): CA 46.300 46.300 46.612 -0.312 RESID 11 (G): H 7.800 7.800 7.625 0.175 RESID 12 (L): HA 4.260 4.260 4.049 0.211 RESID 12 (L): CA 57.800 57.800 57.414 0.386 RESID 12 (L): CB 42.100 42.100 41.483 0.617 RESID 12 (L): H 8.070 8.070 7.343 0.727 RESID 13 (V): HA 3.700 3.700 3.673 0.027 RESID 13 (V): CA 66.700 66.700 66.058 0.642 RESID 13 (V): CB 31.900 31.900 31.607 0.293 RESID 13 (V): H 8.450 8.450 8.421 0.029 RESID 14 (G): CA 47.000 47.000 47.074 -0.074 RESID 14 (G): H 7.900 7.900 8.017 -0.117 RESID 15 (L): HA 4.120 4.120 4.060 0.060 RESID 15 (L): CA 57.700 57.700 57.600 0.100 RESID 15 (L): CB 42.000 42.000 41.299 0.701 RESID 15 (L): H 7.800 7.800 7.793 0.007 RESID 16 (R): HA 4.110 4.110 4.103 0.007 RESID 16 (R): CA 59.200 59.200 59.249 -0.049 RESID 16 (R): CB 29.400 29.400 29.799 -0.399 RESID 16 (R): H 7.750 7.750 7.749 0.001 RESID 17 (I): HA 3.870 3.870 3.862 0.008 RESID 17 (I): CA 65.000 65.000 64.680 0.320 RESID 17 (I): CB 37.900 37.900 37.873 0.027 RESID 17 (I): H 7.910 7.910 7.569 0.341 RESID 18 (V): HA 3.560 3.560 3.660 -0.100 RESID 18 (V): CA 67.500 67.500 66.290 1.210 RESID 18 (V): CB 31.600 31.600 31.007 0.593 RESID 18 (V): H 8.030 8.030 8.241 -0.211 RESID 19 (F): HA 4.340 4.340 4.073 0.267 RESID 19 (F): CA 61.000 61.000 61.570 -0.570 RESID 19 (F): CB 38.400 38.400 38.548 -0.148 RESID 19 (F): H 8.370 8.370 8.795 -0.425 RESID 20 (A): HA 4.150 4.150 3.843 0.307 RESID 20 (A): CA 55.900 55.900 55.318 0.582 RESID 20 (A): CB 17.400 17.400 17.933 -0.533 RESID 20 (A): H 8.190 8.190 7.671 0.519 RESID 21 (V): HA 3.630 3.630 3.632 -0.002 RESID 21 (V): CA 67.300 67.300 66.681 0.619 RESID 21 (V): CB 31.700 31.700 31.539 0.161 RESID 21 (V): H 8.690 8.690 7.536 1.154 RESID 22 (L): HA 4.050 4.050 3.834 0.216 RESID 22 (L): CA 58.400 58.400 58.122 0.278 RESID 22 (L): CB 41.700 41.700 41.344 0.355 RESID 22 (L): H 8.910 8.910 8.438 0.472 RESID 23 (S): HA 4.130 4.130 3.992 0.138 RESID 23 (S): CA 62.500 62.500 61.142 1.358 RESID 23 (S): CB 62.700 62.700 62.906 -0.206 RESID 23 (S): H 8.070 8.070 7.935 0.135 RESID 24 (I): HA 3.830 3.830 3.750 0.080 RESID 24 (I): CA 64.900 64.900 64.137 0.763 RESID 24 (I): CB 38.300 38.300 37.986 0.314 RESID 24 (I): H 8.100 8.100 8.184 -0.084 RESID 25 (K): HA 4.120 4.120 4.023 0.097 RESID 25 (K): CA 58.600 58.600 58.685 -0.085 RESID 25 (K): CB 32.000 32.000 31.895 0.104 RESID 25 (K): H 8.540 8.540 7.970 0.570 RESID 26 (K): HA 4.200 4.200 4.158 0.042 RESID 26 (K): CA 57.800 57.800 57.328 0.472 RESID 26 (K): CB 32.400 32.400 33.136 -0.736 RESID 26 (K): H 8.350 8.350 7.748 0.602 N HA C CA CB H RESID 3 (K): ----- -0.013 ----- -0.094 0.636 -0.123 RESID 4 (L): ----- 0.244 ----- -0.475 1.231 -0.358 RESID 5 (F): ----- 0.203 ----- -0.725 -0.215 0.117 RESID 6 (I): ----- 0.283 ----- -1.125 0.223 -0.899 RESID 7 (M): ----- 0.134 ----- -0.095 0.467 -0.203 RESID 8 (I): ----- 0.154 ----- -0.045 0.706 0.558 RESID 9 (V): ----- -0.046 ----- 1.233 0.963 0.449 RESID 10 (G): ----- ----- ----- -0.352 ----- -0.067 RESID 11 (G): ----- ----- ----- -0.312 ----- 0.175 RESID 12 (L): ----- 0.211 ----- 0.386 0.617 0.727 RESID 13 (V): ----- 0.027 ----- 0.642 0.293 0.029 RESID 14 (G): ----- ----- ----- -0.074 ----- -0.117 RESID 15 (L): ----- 0.060 ----- 0.100 0.701 0.007 RESID 16 (R): ----- 0.007 ----- -0.049 -0.399 0.001 RESID 17 (I): ----- 0.008 ----- 0.320 0.027 0.341 RESID 18 (V): ----- -0.100 ----- 1.210 0.593 -0.211 RESID 19 (F): ----- 0.267 ----- -0.570 -0.148 -0.425 RESID 20 (A): ----- 0.307 ----- 0.582 -0.533 0.519 RESID 21 (V): ----- -0.002 ----- 0.619 0.161 1.154 RESID 22 (L): ----- 0.216 ----- 0.278 0.355 0.472 RESID 23 (S): ----- 0.138 ----- 1.358 -0.206 0.135 RESID 24 (I): ----- 0.080 ----- 0.763 0.314 -0.084 RESID 25 (K): ----- 0.097 ----- -0.085 0.104 0.570 RESID 26 (K): ----- 0.042 ----- 0.472 -0.736 0.602 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: 28 Average Difference: -0.134 +/- 0.113 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: 0.623 ppm Count: 25 Average Difference: -0.162 +/- 0.614 ppm DATA CS_STAT_INFO CB RMS: 0.541 ppm Count: 22 Average Difference: -0.253 +/- 0.490 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 24 Average Difference: -0.140 +/- 0.442 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.153 0.057 RESID 2 (K): CA 58.800 58.800 58.798 0.002 RESID 2 (K): CB 33.100 33.100 32.232 0.868 RESID 3 (K): HA 4.090 4.090 4.015 0.075 RESID 3 (K): CA 59.100 59.100 59.399 -0.299 RESID 3 (K): CB 32.700 32.700 32.013 0.687 RESID 3 (K): H 8.170 8.170 8.268 -0.098 RESID 4 (L): HA 4.290 4.290 4.037 0.253 RESID 4 (L): CA 57.400 57.400 57.939 -0.539 RESID 4 (L): CB 42.300 42.300 41.823 0.477 RESID 4 (L): H 7.210 7.210 7.697 -0.487 RESID 5 (F): HA 4.290 4.290 4.043 0.247 RESID 5 (F): CA 61.300 61.300 62.057 -0.757 RESID 5 (F): CB 38.900 38.900 39.111 -0.211 RESID 5 (F): H 7.670 7.670 7.558 0.112 RESID 6 (I): HA 3.720 3.720 3.421 0.299 RESID 6 (I): CA 64.400 64.400 65.527 -1.127 RESID 6 (I): CB 38.000 38.000 37.768 0.232 RESID 6 (I): H 7.790 7.790 8.587 -0.797 RESID 7 (M): HA 4.170 4.170 4.002 0.168 RESID 7 (M): CA 58.700 58.700 59.363 -0.663 RESID 7 (M): CB 32.500 32.500 32.498 0.002 RESID 7 (M): H 7.800 7.800 7.662 0.138 RESID 8 (I): HA 3.830 3.830 3.703 0.127 RESID 8 (I): CA 65.100 65.100 64.984 0.116 RESID 8 (I): CB 38.400 38.400 37.893 0.507 RESID 8 (I): H 8.190 8.190 7.926 0.264 RESID 9 (V): HA 3.640 3.640 3.654 -0.014 RESID 9 (V): CA 67.000 67.000 65.383 1.617 RESID 9 (V): CB 31.500 31.500 30.778 0.722 RESID 9 (V): H 8.350 8.350 8.132 0.218 RESID 10 (G): CA 46.900 46.900 47.366 -0.466 RESID 10 (G): H 8.370 8.370 8.468 -0.098 RESID 11 (G): CA 46.300 46.300 46.551 -0.251 RESID 11 (G): H 7.800 7.800 7.501 0.299 RESID 12 (L): HA 4.260 4.260 4.062 0.198 RESID 12 (L): CA 57.800 57.800 57.349 0.451 RESID 12 (L): CB 42.100 42.100 41.486 0.614 RESID 12 (L): H 8.070 8.070 7.442 0.628 RESID 13 (V): HA 3.700 3.700 3.745 -0.045 RESID 13 (V): CA 66.700 66.700 65.872 0.828 RESID 13 (V): CB 31.900 31.900 30.984 0.916 RESID 13 (V): H 8.450 8.450 7.965 0.485 RESID 14 (G): CA 47.000 47.000 47.227 -0.227 RESID 14 (G): H 7.900 7.900 8.274 -0.374 RESID 15 (L): HA 4.120 4.120 4.047 0.073 RESID 15 (L): CA 57.700 57.700 57.586 0.114 RESID 15 (L): CB 42.000 42.000 41.271 0.729 RESID 15 (L): H 7.800 7.800 7.757 0.043 RESID 16 (R): HA 4.110 4.110 4.115 -0.005 RESID 16 (R): CA 59.200 59.200 59.575 -0.375 RESID 16 (R): CB 29.400 29.400 29.993 -0.593 RESID 16 (R): H 7.750 7.750 7.728 0.022 RESID 17 (I): HA 3.870 3.870 3.772 0.098 RESID 17 (I): CA 65.000 65.000 64.808 0.192 RESID 17 (I): CB 37.900 37.900 37.748 0.152 RESID 17 (I): H 7.910 7.910 7.466 0.444 RESID 18 (V): HA 3.560 3.560 3.646 -0.086 RESID 18 (V): CA 67.500 67.500 66.423 1.077 RESID 18 (V): CB 31.600 31.600 31.037 0.563 RESID 18 (V): H 8.030 8.030 8.302 -0.272 RESID 19 (F): HA 4.340 4.340 4.065 0.275 RESID 19 (F): CA 61.000 61.000 61.559 -0.559 RESID 19 (F): CB 38.400 38.400 38.599 -0.199 RESID 19 (F): H 8.370 8.370 8.771 -0.401 RESID 20 (A): HA 4.150 4.150 3.803 0.347 RESID 20 (A): CA 55.900 55.900 55.277 0.623 RESID 20 (A): CB 17.400 17.400 17.948 -0.548 RESID 20 (A): H 8.190 8.190 7.798 0.392 RESID 21 (V): HA 3.630 3.630 3.617 0.013 RESID 21 (V): CA 67.300 67.300 66.718 0.582 RESID 21 (V): CB 31.700 31.700 31.509 0.191 RESID 21 (V): H 8.690 8.690 7.664 1.026 RESID 22 (L): HA 4.050 4.050 3.823 0.227 RESID 22 (L): CA 58.400 58.400 58.215 0.185 RESID 22 (L): CB 41.700 41.700 41.275 0.425 RESID 22 (L): H 8.910 8.910 8.294 0.616 RESID 23 (S): HA 4.130 4.130 4.027 0.103 RESID 23 (S): CA 62.500 62.500 61.320 1.180 RESID 23 (S): CB 62.700 62.700 62.844 -0.144 RESID 23 (S): H 8.070 8.070 7.916 0.154 RESID 24 (I): HA 3.830 3.830 3.736 0.094 RESID 24 (I): CA 64.900 64.900 63.931 0.969 RESID 24 (I): CB 38.300 38.300 37.886 0.414 RESID 24 (I): H 8.100 8.100 8.202 -0.102 RESID 25 (K): HA 4.120 4.120 4.013 0.107 RESID 25 (K): CA 58.600 58.600 59.018 -0.418 RESID 25 (K): CB 32.000 32.000 32.215 -0.215 RESID 25 (K): H 8.540 8.540 8.098 0.442 RESID 26 (K): HA 4.200 4.200 4.139 0.061 RESID 26 (K): CA 57.800 57.800 57.577 0.223 RESID 26 (K): CB 32.400 32.400 33.082 -0.682 RESID 26 (K): H 8.350 8.350 7.882 0.468 N HA C CA CB H RESID 3 (K): ----- 0.075 ----- -0.299 0.687 -0.098 RESID 4 (L): ----- 0.253 ----- -0.539 0.477 -0.487 RESID 5 (F): ----- 0.247 ----- -0.757 -0.211 0.112 RESID 6 (I): ----- 0.299 ----- -1.127 0.232 -0.797 RESID 7 (M): ----- 0.168 ----- -0.663 0.002 0.138 RESID 8 (I): ----- 0.127 ----- 0.116 0.507 0.264 RESID 9 (V): ----- -0.014 ----- 1.617 0.722 0.218 RESID 10 (G): ----- ----- ----- -0.466 ----- -0.098 RESID 11 (G): ----- ----- ----- -0.251 ----- 0.299 RESID 12 (L): ----- 0.198 ----- 0.451 0.614 0.628 RESID 13 (V): ----- -0.045 ----- 0.828 0.916 0.485 RESID 14 (G): ----- ----- ----- -0.227 ----- -0.374 RESID 15 (L): ----- 0.073 ----- 0.114 0.729 0.043 RESID 16 (R): ----- -0.005 ----- -0.375 -0.593 0.022 RESID 17 (I): ----- 0.098 ----- 0.192 0.152 0.444 RESID 18 (V): ----- -0.086 ----- 1.077 0.563 -0.272 RESID 19 (F): ----- 0.275 ----- -0.559 -0.199 -0.401 RESID 20 (A): ----- 0.347 ----- 0.623 -0.548 0.392 RESID 21 (V): ----- 0.013 ----- 0.582 0.191 1.026 RESID 22 (L): ----- 0.227 ----- 0.185 0.425 0.616 RESID 23 (S): ----- 0.103 ----- 1.180 -0.144 0.154 RESID 24 (I): ----- 0.094 ----- 0.969 0.414 -0.102 RESID 25 (K): ----- 0.107 ----- -0.418 -0.215 0.442 RESID 26 (K): ----- 0.061 ----- 0.223 -0.682 0.468 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 28 Average Difference: -0.147 +/- 0.116 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: 0.678 ppm Count: 25 Average Difference: -0.099 +/- 0.684 ppm DATA CS_STAT_INFO CB RMS: 0.524 ppm Count: 22 Average Difference: -0.223 +/- 0.485 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 24 Average Difference: -0.130 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.058 0.152 RESID 2 (K): CA 58.800 58.800 59.301 -0.501 RESID 2 (K): CB 33.100 33.100 32.144 0.956 RESID 3 (K): HA 4.090 4.090 4.120 -0.029 RESID 3 (K): CA 59.100 59.100 58.873 0.227 RESID 3 (K): CB 32.700 32.700 31.671 1.030 RESID 3 (K): H 8.170 8.170 8.342 -0.172 RESID 4 (L): HA 4.290 4.290 4.078 0.212 RESID 4 (L): CA 57.400 57.400 57.611 -0.211 RESID 4 (L): CB 42.300 42.300 41.362 0.938 RESID 4 (L): H 7.210 7.210 7.875 -0.665 RESID 5 (F): HA 4.290 4.290 4.019 0.271 RESID 5 (F): CA 61.300 61.300 62.303 -1.003 RESID 5 (F): CB 38.900 38.900 39.144 -0.244 RESID 5 (F): H 7.670 7.670 8.417 -0.747 RESID 6 (I): HA 3.720 3.720 3.470 0.250 RESID 6 (I): CA 64.400 64.400 65.473 -1.073 RESID 6 (I): CB 38.000 38.000 37.811 0.189 RESID 6 (I): H 7.790 7.790 8.413 -0.623 RESID 7 (M): HA 4.170 4.170 4.015 0.155 RESID 7 (M): CA 58.700 58.700 59.432 -0.732 RESID 7 (M): CB 32.500 32.500 32.522 -0.022 RESID 7 (M): H 7.800 7.800 7.613 0.187 RESID 8 (I): HA 3.830 3.830 3.668 0.162 RESID 8 (I): CA 65.100 65.100 65.085 0.015 RESID 8 (I): CB 38.400 38.400 37.698 0.702 RESID 8 (I): H 8.190 8.190 7.904 0.286 RESID 9 (V): HA 3.640 3.640 3.659 -0.019 RESID 9 (V): CA 67.000 67.000 65.445 1.555 RESID 9 (V): CB 31.500 31.500 30.970 0.530 RESID 9 (V): H 8.350 8.350 7.973 0.377 RESID 10 (G): CA 46.900 46.900 47.538 -0.638 RESID 10 (G): H 8.370 8.370 8.462 -0.092 RESID 11 (G): CA 46.300 46.300 46.767 -0.467 RESID 11 (G): H 7.800 7.800 7.466 0.334 RESID 12 (L): HA 4.260 4.260 3.980 0.280 RESID 12 (L): CA 57.800 57.800 57.482 0.318 RESID 12 (L): CB 42.100 42.100 41.417 0.682 RESID 12 (L): H 8.070 8.070 7.435 0.635 RESID 13 (V): HA 3.700 3.700 3.660 0.040 RESID 13 (V): CA 66.700 66.700 66.537 0.163 RESID 13 (V): CB 31.900 31.900 31.285 0.615 RESID 13 (V): H 8.450 8.450 8.132 0.318 RESID 14 (G): CA 47.000 47.000 47.163 -0.163 RESID 14 (G): H 7.900 7.900 8.289 -0.389 RESID 15 (L): HA 4.120 4.120 4.114 0.006 RESID 15 (L): CA 57.700 57.700 57.445 0.255 RESID 15 (L): CB 42.000 42.000 41.223 0.777 RESID 15 (L): H 7.800 7.800 8.388 -0.588 RESID 16 (R): HA 4.110 4.110 4.075 0.035 RESID 16 (R): CA 59.200 59.200 59.606 -0.406 RESID 16 (R): CB 29.400 29.400 29.903 -0.503 RESID 16 (R): H 7.750 7.750 7.633 0.117 RESID 17 (I): HA 3.870 3.870 3.798 0.072 RESID 17 (I): CA 65.000 65.000 64.956 0.044 RESID 17 (I): CB 37.900 37.900 37.849 0.051 RESID 17 (I): H 7.910 7.910 7.518 0.392 RESID 18 (V): HA 3.560 3.560 3.638 -0.078 RESID 18 (V): CA 67.500 67.500 66.685 0.815 RESID 18 (V): CB 31.600 31.600 31.334 0.266 RESID 18 (V): H 8.030 8.030 7.783 0.247 RESID 19 (F): HA 4.340 4.340 4.031 0.309 RESID 19 (F): CA 61.000 61.000 61.674 -0.674 RESID 19 (F): CB 38.400 38.400 38.704 -0.304 RESID 19 (F): H 8.370 8.370 8.754 -0.384 RESID 20 (A): HA 4.150 4.150 3.817 0.333 RESID 20 (A): CA 55.900 55.900 55.272 0.628 RESID 20 (A): CB 17.400 17.400 18.023 -0.623 RESID 20 (A): H 8.190 8.190 7.872 0.318 RESID 21 (V): HA 3.630 3.630 3.502 0.128 RESID 21 (V): CA 67.300 67.300 66.513 0.787 RESID 21 (V): CB 31.700 31.700 31.625 0.075 RESID 21 (V): H 8.690 8.690 7.728 0.962 RESID 22 (L): HA 4.050 4.050 3.802 0.248 RESID 22 (L): CA 58.400 58.400 58.300 0.100 RESID 22 (L): CB 41.700 41.700 41.520 0.180 RESID 22 (L): H 8.910 8.910 8.378 0.532 RESID 23 (S): HA 4.130 4.130 3.941 0.189 RESID 23 (S): CA 62.500 62.500 61.342 1.158 RESID 23 (S): CB 62.700 62.700 62.886 -0.186 RESID 23 (S): H 8.070 8.070 7.914 0.156 RESID 24 (I): HA 3.830 3.830 3.769 0.061 RESID 24 (I): CA 64.900 64.900 64.018 0.882 RESID 24 (I): CB 38.300 38.300 37.985 0.315 RESID 24 (I): H 8.100 8.100 8.026 0.074 RESID 25 (K): HA 4.120 4.120 4.038 0.082 RESID 25 (K): CA 58.600 58.600 58.408 0.192 RESID 25 (K): CB 32.000 32.000 32.307 -0.307 RESID 25 (K): H 8.540 8.540 7.886 0.654 RESID 26 (K): HA 4.200 4.200 4.159 0.041 RESID 26 (K): CA 57.800 57.800 57.550 0.250 RESID 26 (K): CB 32.400 32.400 32.951 -0.551 RESID 26 (K): H 8.350 8.350 7.746 0.604 N HA C CA CB H RESID 3 (K): ----- -0.029 ----- 0.227 1.030 -0.172 RESID 4 (L): ----- 0.212 ----- -0.211 0.938 -0.665 RESID 5 (F): ----- 0.271 ----- -1.003 -0.244 -0.747 RESID 6 (I): ----- 0.250 ----- -1.073 0.189 -0.623 RESID 7 (M): ----- 0.155 ----- -0.732 -0.022 0.187 RESID 8 (I): ----- 0.162 ----- 0.015 0.702 0.286 RESID 9 (V): ----- -0.019 ----- 1.555 0.530 0.377 RESID 10 (G): ----- ----- ----- -0.638 ----- -0.092 RESID 11 (G): ----- ----- ----- -0.467 ----- 0.334 RESID 12 (L): ----- 0.280 ----- 0.318 0.682 0.635 RESID 13 (V): ----- 0.040 ----- 0.163 0.615 0.318 RESID 14 (G): ----- ----- ----- -0.163 ----- -0.389 RESID 15 (L): ----- 0.006 ----- 0.255 0.777 -0.588 RESID 16 (R): ----- 0.035 ----- -0.406 -0.503 0.117 RESID 17 (I): ----- 0.072 ----- 0.044 0.051 0.392 RESID 18 (V): ----- -0.078 ----- 0.815 0.266 0.247 RESID 19 (F): ----- 0.309 ----- -0.674 -0.304 -0.384 RESID 20 (A): ----- 0.333 ----- 0.628 -0.623 0.318 RESID 21 (V): ----- 0.128 ----- 0.787 0.075 0.962 RESID 22 (L): ----- 0.248 ----- 0.100 0.180 0.532 RESID 23 (S): ----- 0.189 ----- 1.158 -0.186 0.156 RESID 24 (I): ----- 0.061 ----- 0.882 0.315 0.074 RESID 25 (K): ----- 0.082 ----- 0.192 -0.307 0.654 RESID 26 (K): ----- 0.041 ----- 0.250 -0.551 0.604 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 28 Average Difference: -0.160 +/- 0.120 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: 0.658 ppm Count: 25 Average Difference: -0.061 +/- 0.669 ppm DATA CS_STAT_INFO CB RMS: 0.546 ppm Count: 22 Average Difference: -0.208 +/- 0.516 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 24 Average Difference: -0.105 +/- 0.468 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.057 0.153 RESID 2 (K): CA 58.800 58.800 59.389 -0.589 RESID 2 (K): CB 33.100 33.100 32.087 1.014 RESID 3 (K): HA 4.090 4.090 4.055 0.035 RESID 3 (K): CA 59.100 59.100 58.856 0.243 RESID 3 (K): CB 32.700 32.700 31.778 0.922 RESID 3 (K): H 8.170 8.170 8.168 0.002 RESID 4 (L): HA 4.290 4.290 4.136 0.154 RESID 4 (L): CA 57.400 57.400 57.341 0.059 RESID 4 (L): CB 42.300 42.300 40.881 1.419 RESID 4 (L): H 7.210 7.210 8.152 -0.942 RESID 5 (F): HA 4.290 4.290 4.149 0.141 RESID 5 (F): CA 61.300 61.300 61.936 -0.636 RESID 5 (F): CB 38.900 38.900 39.256 -0.356 RESID 5 (F): H 7.670 7.670 7.620 0.050 RESID 6 (I): HA 3.720 3.720 3.670 0.050 RESID 6 (I): CA 64.400 64.400 65.436 -1.036 RESID 6 (I): CB 38.000 38.000 37.914 0.086 RESID 6 (I): H 7.790 7.790 8.083 -0.293 RESID 7 (M): HA 4.170 4.170 4.102 0.068 RESID 7 (M): CA 58.700 58.700 58.523 0.177 RESID 7 (M): CB 32.500 32.500 31.765 0.735 RESID 7 (M): H 7.800 7.800 8.006 -0.206 RESID 8 (I): HA 3.830 3.830 3.780 0.050 RESID 8 (I): CA 65.100 65.100 64.554 0.546 RESID 8 (I): CB 38.400 38.400 37.849 0.551 RESID 8 (I): H 8.190 8.190 7.498 0.692 RESID 9 (V): HA 3.640 3.640 3.812 -0.172 RESID 9 (V): CA 67.000 67.000 65.416 1.584 RESID 9 (V): CB 31.500 31.500 30.660 0.840 RESID 9 (V): H 8.350 8.350 7.480 0.870 RESID 10 (G): CA 46.900 46.900 47.072 -0.172 RESID 10 (G): H 8.370 8.370 8.506 -0.136 RESID 11 (G): CA 46.300 46.300 46.690 -0.390 RESID 11 (G): H 7.800 7.800 7.614 0.186 RESID 12 (L): HA 4.260 4.260 4.048 0.212 RESID 12 (L): CA 57.800 57.800 57.466 0.334 RESID 12 (L): CB 42.100 42.100 41.422 0.677 RESID 12 (L): H 8.070 8.070 7.503 0.567 RESID 13 (V): HA 3.700 3.700 3.671 0.029 RESID 13 (V): CA 66.700 66.700 66.750 -0.050 RESID 13 (V): CB 31.900 31.900 31.209 0.691 RESID 13 (V): H 8.450 8.450 7.870 0.580 RESID 14 (G): CA 47.000 47.000 47.227 -0.227 RESID 14 (G): H 7.900 7.900 8.098 -0.198 RESID 15 (L): HA 4.120 4.120 4.023 0.097 RESID 15 (L): CA 57.700 57.700 57.577 0.123 RESID 15 (L): CB 42.000 42.000 41.218 0.782 RESID 15 (L): H 7.800 7.800 8.189 -0.389 RESID 16 (R): HA 4.110 4.110 4.050 0.060 RESID 16 (R): CA 59.200 59.200 59.819 -0.619 RESID 16 (R): CB 29.400 29.400 30.027 -0.627 RESID 16 (R): H 7.750 7.750 7.546 0.204 RESID 17 (I): HA 3.870 3.870 3.743 0.127 RESID 17 (I): CA 65.000 65.000 65.279 -0.279 RESID 17 (I): CB 37.900 37.900 37.865 0.035 RESID 17 (I): H 7.910 7.910 7.500 0.410 RESID 18 (V): HA 3.560 3.560 3.639 -0.079 RESID 18 (V): CA 67.500 67.500 66.888 0.612 RESID 18 (V): CB 31.600 31.600 31.411 0.189 RESID 18 (V): H 8.030 8.030 8.253 -0.223 RESID 19 (F): HA 4.340 4.340 4.046 0.294 RESID 19 (F): CA 61.000 61.000 61.518 -0.518 RESID 19 (F): CB 38.400 38.400 38.786 -0.386 RESID 19 (F): H 8.370 8.370 8.679 -0.309 RESID 20 (A): HA 4.150 4.150 3.814 0.336 RESID 20 (A): CA 55.900 55.900 55.279 0.621 RESID 20 (A): CB 17.400 17.400 18.043 -0.643 RESID 20 (A): H 8.190 8.190 8.056 0.134 RESID 21 (V): HA 3.630 3.630 3.644 -0.014 RESID 21 (V): CA 67.300 67.300 66.462 0.838 RESID 21 (V): CB 31.700 31.700 31.078 0.622 RESID 21 (V): H 8.690 8.690 7.670 1.020 RESID 22 (L): HA 4.050 4.050 3.791 0.259 RESID 22 (L): CA 58.400 58.400 58.394 0.006 RESID 22 (L): CB 41.700 41.700 41.531 0.169 RESID 22 (L): H 8.910 8.910 8.472 0.438 RESID 23 (S): HA 4.130 4.130 3.949 0.181 RESID 23 (S): CA 62.500 62.500 62.344 0.156 RESID 23 (S): CB 62.700 62.700 62.741 -0.041 RESID 23 (S): H 8.070 8.070 7.978 0.092 RESID 24 (I): HA 3.830 3.830 3.742 0.088 RESID 24 (I): CA 64.900 64.900 63.919 0.981 RESID 24 (I): CB 38.300 38.300 38.022 0.278 RESID 24 (I): H 8.100 8.100 7.872 0.228 RESID 25 (K): HA 4.120 4.120 4.059 0.061 RESID 25 (K): CA 58.600 58.600 58.717 -0.117 RESID 25 (K): CB 32.000 32.000 32.408 -0.408 RESID 25 (K): H 8.540 8.540 7.895 0.645 RESID 26 (K): HA 4.200 4.200 4.215 -0.015 RESID 26 (K): CA 57.800 57.800 56.339 1.461 RESID 26 (K): CB 32.400 32.400 32.538 -0.138 RESID 26 (K): H 8.350 8.350 7.567 0.783 N HA C CA CB H RESID 3 (K): ----- 0.035 ----- 0.243 0.922 0.002 RESID 4 (L): ----- 0.154 ----- 0.059 1.419 -0.942 RESID 5 (F): ----- 0.141 ----- -0.636 -0.356 0.050 RESID 6 (I): ----- 0.050 ----- -1.036 0.086 -0.293 RESID 7 (M): ----- 0.068 ----- 0.177 0.735 -0.206 RESID 8 (I): ----- 0.050 ----- 0.546 0.551 0.692 RESID 9 (V): ----- -0.172 ----- 1.584 0.840 0.870 RESID 10 (G): ----- ----- ----- -0.172 ----- -0.136 RESID 11 (G): ----- ----- ----- -0.390 ----- 0.186 RESID 12 (L): ----- 0.212 ----- 0.334 0.677 0.567 RESID 13 (V): ----- 0.029 ----- -0.050 0.691 0.580 RESID 14 (G): ----- ----- ----- -0.227 ----- -0.198 RESID 15 (L): ----- 0.097 ----- 0.123 0.782 -0.389 RESID 16 (R): ----- 0.060 ----- -0.619 -0.627 0.204 RESID 17 (I): ----- 0.127 ----- -0.279 0.035 0.410 RESID 18 (V): ----- -0.079 ----- 0.612 0.189 -0.223 RESID 19 (F): ----- 0.294 ----- -0.518 -0.386 -0.309 RESID 20 (A): ----- 0.336 ----- 0.621 -0.643 0.134 RESID 21 (V): ----- -0.014 ----- 0.838 0.622 1.020 RESID 22 (L): ----- 0.259 ----- 0.006 0.169 0.438 RESID 23 (S): ----- 0.181 ----- 0.156 -0.041 0.092 RESID 24 (I): ----- 0.088 ----- 0.981 0.278 0.228 RESID 25 (K): ----- 0.061 ----- -0.117 -0.408 0.645 RESID 26 (K): ----- -0.015 ----- 1.461 -0.138 0.783 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 28 Average Difference: -0.121 +/- 0.117 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: 0.645 ppm Count: 25 Average Difference: -0.124 +/- 0.646 ppm DATA CS_STAT_INFO CB RMS: 0.632 ppm Count: 22 Average Difference: -0.291 +/- 0.574 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 24 Average Difference: -0.175 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.133 0.077 RESID 2 (K): CA 58.800 58.800 58.759 0.041 RESID 2 (K): CB 33.100 33.100 32.454 0.646 RESID 3 (K): HA 4.090 4.090 4.096 -0.006 RESID 3 (K): CA 59.100 59.100 59.213 -0.113 RESID 3 (K): CB 32.700 32.700 31.997 0.703 RESID 3 (K): H 8.170 8.170 8.397 -0.227 RESID 4 (L): HA 4.290 4.290 4.108 0.182 RESID 4 (L): CA 57.400 57.400 57.535 -0.135 RESID 4 (L): CB 42.300 42.300 41.006 1.294 RESID 4 (L): H 7.210 7.210 7.553 -0.343 RESID 5 (F): HA 4.290 4.290 4.058 0.232 RESID 5 (F): CA 61.300 61.300 62.237 -0.937 RESID 5 (F): CB 38.900 38.900 39.145 -0.245 RESID 5 (F): H 7.670 7.670 7.776 -0.106 RESID 6 (I): HA 3.720 3.720 3.480 0.240 RESID 6 (I): CA 64.400 64.400 65.563 -1.163 RESID 6 (I): CB 38.000 38.000 37.810 0.190 RESID 6 (I): H 7.790 7.790 8.614 -0.824 RESID 7 (M): HA 4.170 4.170 4.003 0.167 RESID 7 (M): CA 58.700 58.700 59.362 -0.662 RESID 7 (M): CB 32.500 32.500 32.197 0.303 RESID 7 (M): H 7.800 7.800 7.775 0.025 RESID 8 (I): HA 3.830 3.830 3.663 0.167 RESID 8 (I): CA 65.100 65.100 65.103 -0.003 RESID 8 (I): CB 38.400 38.400 37.446 0.954 RESID 8 (I): H 8.190 8.190 7.735 0.455 RESID 9 (V): HA 3.640 3.640 3.665 -0.025 RESID 9 (V): CA 67.000 67.000 65.546 1.454 RESID 9 (V): CB 31.500 31.500 30.124 1.376 RESID 9 (V): H 8.350 8.350 7.790 0.560 RESID 10 (G): CA 46.900 46.900 47.259 -0.359 RESID 10 (G): H 8.370 8.370 8.469 -0.099 RESID 11 (G): CA 46.300 46.300 46.663 -0.363 RESID 11 (G): H 7.800 7.800 7.833 -0.033 RESID 12 (L): HA 4.260 4.260 4.085 0.175 RESID 12 (L): CA 57.800 57.800 57.492 0.308 RESID 12 (L): CB 42.100 42.100 41.493 0.607 RESID 12 (L): H 8.070 8.070 7.430 0.640 RESID 13 (V): HA 3.700 3.700 3.730 -0.030 RESID 13 (V): CA 66.700 66.700 65.828 0.872 RESID 13 (V): CB 31.900 31.900 30.722 1.178 RESID 13 (V): H 8.450 8.450 8.135 0.315 RESID 14 (G): CA 47.000 47.000 47.403 -0.403 RESID 14 (G): H 7.900 7.900 8.220 -0.320 RESID 15 (L): HA 4.120 4.120 4.092 0.028 RESID 15 (L): CA 57.700 57.700 57.492 0.208 RESID 15 (L): CB 42.000 42.000 41.363 0.637 RESID 15 (L): H 7.800 7.800 7.515 0.285 RESID 16 (R): HA 4.110 4.110 4.122 -0.012 RESID 16 (R): CA 59.200 59.200 59.736 -0.536 RESID 16 (R): CB 29.400 29.400 29.915 -0.515 RESID 16 (R): H 7.750 7.750 7.610 0.140 RESID 17 (I): HA 3.870 3.870 3.809 0.061 RESID 17 (I): CA 65.000 65.000 64.841 0.159 RESID 17 (I): CB 37.900 37.900 37.811 0.089 RESID 17 (I): H 7.910 7.910 7.410 0.500 RESID 18 (V): HA 3.560 3.560 3.504 0.056 RESID 18 (V): CA 67.500 67.500 66.778 0.722 RESID 18 (V): CB 31.600 31.600 31.472 0.128 RESID 18 (V): H 8.030 8.030 8.189 -0.159 RESID 19 (F): HA 4.340 4.340 4.082 0.258 RESID 19 (F): CA 61.000 61.000 61.481 -0.481 RESID 19 (F): CB 38.400 38.400 38.463 -0.063 RESID 19 (F): H 8.370 8.370 8.190 0.180 RESID 20 (A): HA 4.150 4.150 4.073 0.077 RESID 20 (A): CA 55.900 55.900 55.463 0.437 RESID 20 (A): CB 17.400 17.400 18.135 -0.735 RESID 20 (A): H 8.190 8.190 7.769 0.421 RESID 21 (V): HA 3.630 3.630 3.694 -0.064 RESID 21 (V): CA 67.300 67.300 66.497 0.803 RESID 21 (V): CB 31.700 31.700 31.074 0.626 RESID 21 (V): H 8.690 8.690 7.857 0.833 RESID 22 (L): HA 4.050 4.050 3.867 0.183 RESID 22 (L): CA 58.400 58.400 58.365 0.035 RESID 22 (L): CB 41.700 41.700 41.396 0.304 RESID 22 (L): H 8.910 8.910 8.514 0.396 RESID 23 (S): HA 4.130 4.130 4.179 -0.049 RESID 23 (S): CA 62.500 62.500 61.628 0.872 RESID 23 (S): CB 62.700 62.700 63.301 -0.601 RESID 23 (S): H 8.070 8.070 8.188 -0.118 RESID 24 (I): HA 3.830 3.830 3.855 -0.025 RESID 24 (I): CA 64.900 64.900 63.778 1.122 RESID 24 (I): CB 38.300 38.300 38.193 0.107 RESID 24 (I): H 8.100 8.100 8.130 -0.030 RESID 25 (K): HA 4.120 4.120 4.079 0.041 RESID 25 (K): CA 58.600 58.600 58.248 0.352 RESID 25 (K): CB 32.000 32.000 32.371 -0.371 RESID 25 (K): H 8.540 8.540 7.862 0.678 RESID 26 (K): HA 4.200 4.200 4.203 -0.003 RESID 26 (K): CA 57.800 57.800 57.422 0.378 RESID 26 (K): CB 32.400 32.400 33.307 -0.907 RESID 26 (K): H 8.350 8.350 7.691 0.659 N HA C CA CB H RESID 3 (K): ----- -0.006 ----- -0.113 0.703 -0.227 RESID 4 (L): ----- 0.182 ----- -0.135 1.294 -0.343 RESID 5 (F): ----- 0.232 ----- -0.937 -0.245 -0.106 RESID 6 (I): ----- 0.240 ----- -1.163 0.190 -0.824 RESID 7 (M): ----- 0.167 ----- -0.662 0.303 0.025 RESID 8 (I): ----- 0.167 ----- -0.003 0.954 0.455 RESID 9 (V): ----- -0.025 ----- 1.454 1.376 0.560 RESID 10 (G): ----- ----- ----- -0.359 ----- -0.099 RESID 11 (G): ----- ----- ----- -0.363 ----- -0.033 RESID 12 (L): ----- 0.175 ----- 0.308 0.607 0.640 RESID 13 (V): ----- -0.030 ----- 0.872 1.178 0.315 RESID 14 (G): ----- ----- ----- -0.403 ----- -0.320 RESID 15 (L): ----- 0.028 ----- 0.208 0.637 0.285 RESID 16 (R): ----- -0.012 ----- -0.536 -0.515 0.140 RESID 17 (I): ----- 0.061 ----- 0.159 0.089 0.500 RESID 18 (V): ----- 0.056 ----- 0.722 0.128 -0.159 RESID 19 (F): ----- 0.258 ----- -0.481 -0.063 0.180 RESID 20 (A): ----- 0.077 ----- 0.437 -0.735 0.421 RESID 21 (V): ----- -0.064 ----- 0.803 0.626 0.833 RESID 22 (L): ----- 0.183 ----- 0.035 0.304 0.396 RESID 23 (S): ----- -0.049 ----- 0.872 -0.601 -0.118 RESID 24 (I): ----- -0.025 ----- 1.122 0.107 -0.030 RESID 25 (K): ----- 0.041 ----- 0.352 -0.371 0.678 RESID 26 (K): ----- -0.003 ----- 0.378 -0.907 0.659 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 28 Average Difference: -0.114 +/- 0.115 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: 0.643 ppm Count: 25 Average Difference: -0.104 +/- 0.647 ppm DATA CS_STAT_INFO CB RMS: 0.687 ppm Count: 22 Average Difference: -0.259 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 24 Average Difference: -0.160 +/- 0.403 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.122 0.088 RESID 2 (K): CA 58.800 58.800 58.548 0.252 RESID 2 (K): CB 33.100 33.100 32.514 0.586 RESID 3 (K): HA 4.090 4.090 4.069 0.021 RESID 3 (K): CA 59.100 59.100 59.261 -0.162 RESID 3 (K): CB 32.700 32.700 32.000 0.701 RESID 3 (K): H 8.170 8.170 8.378 -0.208 RESID 4 (L): HA 4.290 4.290 4.048 0.242 RESID 4 (L): CA 57.400 57.400 57.706 -0.306 RESID 4 (L): CB 42.300 42.300 41.743 0.557 RESID 4 (L): H 7.210 7.210 7.581 -0.371 RESID 5 (F): HA 4.290 4.290 4.049 0.241 RESID 5 (F): CA 61.300 61.300 62.048 -0.748 RESID 5 (F): CB 38.900 38.900 39.185 -0.285 RESID 5 (F): H 7.670 7.670 7.541 0.129 RESID 6 (I): HA 3.720 3.720 3.489 0.231 RESID 6 (I): CA 64.400 64.400 65.543 -1.143 RESID 6 (I): CB 38.000 38.000 37.792 0.208 RESID 6 (I): H 7.790 7.790 8.802 -1.012 RESID 7 (M): HA 4.170 4.170 4.089 0.081 RESID 7 (M): CA 58.700 58.700 58.064 0.636 RESID 7 (M): CB 32.500 32.500 31.718 0.782 RESID 7 (M): H 7.800 7.800 7.790 0.010 RESID 8 (I): HA 3.830 3.830 3.714 0.116 RESID 8 (I): CA 65.100 65.100 64.981 0.119 RESID 8 (I): CB 38.400 38.400 37.640 0.760 RESID 8 (I): H 8.190 8.190 7.671 0.519 RESID 9 (V): HA 3.640 3.640 3.702 -0.062 RESID 9 (V): CA 67.000 67.000 65.116 1.884 RESID 9 (V): CB 31.500 31.500 30.149 1.351 RESID 9 (V): H 8.350 8.350 7.925 0.425 RESID 10 (G): CA 46.900 46.900 47.469 -0.569 RESID 10 (G): H 8.370 8.370 8.531 -0.161 RESID 11 (G): CA 46.300 46.300 46.436 -0.136 RESID 11 (G): H 7.800 7.800 7.364 0.436 RESID 12 (L): HA 4.260 4.260 4.054 0.206 RESID 12 (L): CA 57.800 57.800 57.451 0.349 RESID 12 (L): CB 42.100 42.100 41.514 0.586 RESID 12 (L): H 8.070 8.070 7.361 0.709 RESID 13 (V): HA 3.700 3.700 3.639 0.061 RESID 13 (V): CA 66.700 66.700 66.333 0.367 RESID 13 (V): CB 31.900 31.900 31.441 0.459 RESID 13 (V): H 8.450 8.450 8.506 -0.056 RESID 14 (G): CA 47.000 47.000 47.258 -0.258 RESID 14 (G): H 7.900 7.900 7.622 0.278 RESID 15 (L): HA 4.120 4.120 4.052 0.068 RESID 15 (L): CA 57.700 57.700 58.017 -0.317 RESID 15 (L): CB 42.000 42.000 41.207 0.793 RESID 15 (L): H 7.800 7.800 8.324 -0.524 RESID 16 (R): HA 4.110 4.110 4.147 -0.037 RESID 16 (R): CA 59.200 59.200 59.367 -0.167 RESID 16 (R): CB 29.400 29.400 29.543 -0.143 RESID 16 (R): H 7.750 7.750 7.626 0.124 RESID 17 (I): HA 3.870 3.870 3.773 0.097 RESID 17 (I): CA 65.000 65.000 65.000 0.000 RESID 17 (I): CB 37.900 37.900 37.691 0.209 RESID 17 (I): H 7.910 7.910 7.293 0.617 RESID 18 (V): HA 3.560 3.560 3.587 -0.027 RESID 18 (V): CA 67.500 67.500 67.075 0.425 RESID 18 (V): CB 31.600 31.600 31.210 0.390 RESID 18 (V): H 8.030 8.030 8.388 -0.358 RESID 19 (F): HA 4.340 4.340 4.077 0.263 RESID 19 (F): CA 61.000 61.000 61.368 -0.368 RESID 19 (F): CB 38.400 38.400 38.446 -0.046 RESID 19 (F): H 8.370 8.370 8.179 0.191 RESID 20 (A): HA 4.150 4.150 4.069 0.081 RESID 20 (A): CA 55.900 55.900 55.477 0.423 RESID 20 (A): CB 17.400 17.400 18.180 -0.780 RESID 20 (A): H 8.190 8.190 8.078 0.112 RESID 21 (V): HA 3.630 3.630 3.682 -0.052 RESID 21 (V): CA 67.300 67.300 66.567 0.733 RESID 21 (V): CB 31.700 31.700 31.032 0.668 RESID 21 (V): H 8.690 8.690 8.190 0.500 RESID 22 (L): HA 4.050 4.050 3.843 0.207 RESID 22 (L): CA 58.400 58.400 58.452 -0.051 RESID 22 (L): CB 41.700 41.700 41.500 0.200 RESID 22 (L): H 8.910 8.910 8.423 0.487 RESID 23 (S): HA 4.130 4.130 4.188 -0.058 RESID 23 (S): CA 62.500 62.500 61.532 0.968 RESID 23 (S): CB 62.700 62.700 63.296 -0.596 RESID 23 (S): H 8.070 8.070 8.112 -0.042 RESID 24 (I): HA 3.830 3.830 3.841 -0.011 RESID 24 (I): CA 64.900 64.900 63.985 0.915 RESID 24 (I): CB 38.300 38.300 38.037 0.263 RESID 24 (I): H 8.100 8.100 8.191 -0.091 RESID 25 (K): HA 4.120 4.120 4.067 0.053 RESID 25 (K): CA 58.600 58.600 58.688 -0.088 RESID 25 (K): CB 32.000 32.000 32.339 -0.339 RESID 25 (K): H 8.540 8.540 7.968 0.572 RESID 26 (K): HA 4.200 4.200 4.234 -0.034 RESID 26 (K): CA 57.800 57.800 56.212 1.588 RESID 26 (K): CB 32.400 32.400 32.847 -0.447 RESID 26 (K): H 8.350 8.350 7.615 0.735 N HA C CA CB H RESID 3 (K): ----- 0.021 ----- -0.162 0.701 -0.208 RESID 4 (L): ----- 0.242 ----- -0.306 0.557 -0.371 RESID 5 (F): ----- 0.241 ----- -0.748 -0.285 0.129 RESID 6 (I): ----- 0.231 ----- -1.143 0.208 -1.012 RESID 7 (M): ----- 0.081 ----- 0.636 0.782 0.010 RESID 8 (I): ----- 0.116 ----- 0.119 0.760 0.519 RESID 9 (V): ----- -0.062 ----- 1.884 1.351 0.425 RESID 10 (G): ----- ----- ----- -0.569 ----- -0.161 RESID 11 (G): ----- ----- ----- -0.136 ----- 0.436 RESID 12 (L): ----- 0.206 ----- 0.349 0.586 0.709 RESID 13 (V): ----- 0.061 ----- 0.367 0.459 -0.056 RESID 14 (G): ----- ----- ----- -0.258 ----- 0.278 RESID 15 (L): ----- 0.068 ----- -0.317 0.793 -0.524 RESID 16 (R): ----- -0.037 ----- -0.167 -0.143 0.124 RESID 17 (I): ----- 0.097 ----- 0.000 0.209 0.617 RESID 18 (V): ----- -0.027 ----- 0.425 0.390 -0.358 RESID 19 (F): ----- 0.263 ----- -0.368 -0.046 0.191 RESID 20 (A): ----- 0.081 ----- 0.423 -0.780 0.112 RESID 21 (V): ----- -0.052 ----- 0.733 0.668 0.500 RESID 22 (L): ----- 0.207 ----- -0.051 0.200 0.487 RESID 23 (S): ----- -0.058 ----- 0.968 -0.596 -0.042 RESID 24 (I): ----- -0.011 ----- 0.915 0.263 -0.091 RESID 25 (K): ----- 0.053 ----- -0.088 -0.339 0.572 RESID 26 (K): ----- -0.034 ----- 1.588 -0.447 0.735 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: 28 Average Difference: -0.110 +/- 0.114 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: 0.697 ppm Count: 25 Average Difference: -0.174 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 0.585 ppm Count: 22 Average Difference: -0.267 +/- 0.532 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 24 Average Difference: -0.126 +/- 0.433 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 3.965 0.245 RESID 2 (K): CA 58.800 58.800 59.168 -0.368 RESID 2 (K): CB 33.100 33.100 32.181 0.919 RESID 3 (K): HA 4.090 4.090 4.108 -0.018 RESID 3 (K): CA 59.100 59.100 58.821 0.279 RESID 3 (K): CB 32.700 32.700 31.896 0.804 RESID 3 (K): H 8.170 8.170 8.276 -0.106 RESID 4 (L): HA 4.290 4.290 4.131 0.159 RESID 4 (L): CA 57.400 57.400 57.363 0.037 RESID 4 (L): CB 42.300 42.300 40.954 1.346 RESID 4 (L): H 7.210 7.210 7.726 -0.516 RESID 5 (F): HA 4.290 4.290 4.073 0.217 RESID 5 (F): CA 61.300 61.300 62.303 -1.003 RESID 5 (F): CB 38.900 38.900 39.070 -0.170 RESID 5 (F): H 7.670 7.670 7.667 0.003 RESID 6 (I): HA 3.720 3.720 3.435 0.285 RESID 6 (I): CA 64.400 64.400 65.516 -1.116 RESID 6 (I): CB 38.000 38.000 37.803 0.197 RESID 6 (I): H 7.790 7.790 8.614 -0.824 RESID 7 (M): HA 4.170 4.170 4.032 0.138 RESID 7 (M): CA 58.700 58.700 58.768 -0.068 RESID 7 (M): CB 32.500 32.500 32.256 0.244 RESID 7 (M): H 7.800 7.800 7.686 0.114 RESID 8 (I): HA 3.830 3.830 3.759 0.071 RESID 8 (I): CA 65.100 65.100 64.781 0.319 RESID 8 (I): CB 38.400 38.400 38.068 0.332 RESID 8 (I): H 8.190 8.190 7.915 0.275 RESID 9 (V): HA 3.640 3.640 3.649 -0.009 RESID 9 (V): CA 67.000 67.000 65.383 1.617 RESID 9 (V): CB 31.500 31.500 30.264 1.236 RESID 9 (V): H 8.350 8.350 8.114 0.236 RESID 10 (G): CA 46.900 46.900 47.161 -0.261 RESID 10 (G): H 8.370 8.370 8.209 0.161 RESID 11 (G): CA 46.300 46.300 46.304 -0.004 RESID 11 (G): H 7.800 7.800 7.545 0.255 RESID 12 (L): HA 4.260 4.260 4.125 0.135 RESID 12 (L): CA 57.800 57.800 57.257 0.543 RESID 12 (L): CB 42.100 42.100 41.538 0.562 RESID 12 (L): H 8.070 8.070 7.507 0.563 RESID 13 (V): HA 3.700 3.700 3.746 -0.046 RESID 13 (V): CA 66.700 66.700 66.161 0.539 RESID 13 (V): CB 31.900 31.900 31.626 0.274 RESID 13 (V): H 8.450 8.450 8.448 0.002 RESID 14 (G): CA 47.000 47.000 46.965 0.035 RESID 14 (G): H 7.900 7.900 7.531 0.369 RESID 15 (L): HA 4.120 4.120 4.046 0.074 RESID 15 (L): CA 57.700 57.700 57.027 0.673 RESID 15 (L): CB 42.000 42.000 41.372 0.628 RESID 15 (L): H 7.800 7.800 7.615 0.185 RESID 16 (R): HA 4.110 4.110 4.140 -0.030 RESID 16 (R): CA 59.200 59.200 59.353 -0.153 RESID 16 (R): CB 29.400 29.400 29.526 -0.126 RESID 16 (R): H 7.750 7.750 8.094 -0.344 RESID 17 (I): HA 3.870 3.870 3.886 -0.016 RESID 17 (I): CA 65.000 65.000 64.715 0.285 RESID 17 (I): CB 37.900 37.900 38.172 -0.272 RESID 17 (I): H 7.910 7.910 7.630 0.280 RESID 18 (V): HA 3.560 3.560 3.605 -0.045 RESID 18 (V): CA 67.500 67.500 66.418 1.082 RESID 18 (V): CB 31.600 31.600 30.870 0.730 RESID 18 (V): H 8.030 8.030 7.693 0.337 RESID 19 (F): HA 4.340 4.340 4.075 0.265 RESID 19 (F): CA 61.000 61.000 61.775 -0.775 RESID 19 (F): CB 38.400 38.400 38.268 0.132 RESID 19 (F): H 8.370 8.370 8.858 -0.488 RESID 20 (A): HA 4.150 4.150 4.045 0.105 RESID 20 (A): CA 55.900 55.900 55.428 0.472 RESID 20 (A): CB 17.400 17.400 18.044 -0.644 RESID 20 (A): H 8.190 8.190 7.691 0.499 RESID 21 (V): HA 3.630 3.630 3.679 -0.049 RESID 21 (V): CA 67.300 67.300 66.786 0.514 RESID 21 (V): CB 31.700 31.700 31.537 0.164 RESID 21 (V): H 8.690 8.690 7.847 0.843 RESID 22 (L): HA 4.050 4.050 3.858 0.192 RESID 22 (L): CA 58.400 58.400 58.281 0.119 RESID 22 (L): CB 41.700 41.700 41.495 0.205 RESID 22 (L): H 8.910 8.910 8.483 0.427 RESID 23 (S): HA 4.130 4.130 4.238 -0.108 RESID 23 (S): CA 62.500 62.500 62.009 0.491 RESID 23 (S): CB 62.700 62.700 63.233 -0.533 RESID 23 (S): H 8.070 8.070 8.288 -0.218 RESID 24 (I): HA 3.830 3.830 3.836 -0.006 RESID 24 (I): CA 64.900 64.900 64.136 0.764 RESID 24 (I): CB 38.300 38.300 37.961 0.339 RESID 24 (I): H 8.100 8.100 8.392 -0.292 RESID 25 (K): HA 4.120 4.120 4.043 0.077 RESID 25 (K): CA 58.600 58.600 58.759 -0.159 RESID 25 (K): CB 32.000 32.000 31.988 0.011 RESID 25 (K): H 8.540 8.540 8.069 0.471 RESID 26 (K): HA 4.200 4.200 4.179 0.021 RESID 26 (K): CA 57.800 57.800 57.352 0.448 RESID 26 (K): CB 32.400 32.400 33.166 -0.766 RESID 26 (K): H 8.350 8.350 7.663 0.687 N HA C CA CB H RESID 3 (K): ----- -0.018 ----- 0.279 0.804 -0.106 RESID 4 (L): ----- 0.159 ----- 0.037 1.346 -0.516 RESID 5 (F): ----- 0.217 ----- -1.003 -0.170 0.003 RESID 6 (I): ----- 0.285 ----- -1.116 0.197 -0.824 RESID 7 (M): ----- 0.138 ----- -0.068 0.244 0.114 RESID 8 (I): ----- 0.071 ----- 0.319 0.332 0.275 RESID 9 (V): ----- -0.009 ----- 1.617 1.236 0.236 RESID 10 (G): ----- ----- ----- -0.261 ----- 0.161 RESID 11 (G): ----- ----- ----- -0.004 ----- 0.255 RESID 12 (L): ----- 0.135 ----- 0.543 0.562 0.563 RESID 13 (V): ----- -0.046 ----- 0.539 0.274 0.002 RESID 14 (G): ----- ----- ----- 0.035 ----- 0.369 RESID 15 (L): ----- 0.074 ----- 0.673 0.628 0.185 RESID 16 (R): ----- -0.030 ----- -0.153 -0.126 -0.344 RESID 17 (I): ----- -0.016 ----- 0.285 -0.272 0.280 RESID 18 (V): ----- -0.045 ----- 1.082 0.730 0.337 RESID 19 (F): ----- 0.265 ----- -0.775 0.132 -0.488 RESID 20 (A): ----- 0.105 ----- 0.472 -0.644 0.499 RESID 21 (V): ----- -0.049 ----- 0.514 0.164 0.843 RESID 22 (L): ----- 0.192 ----- 0.119 0.205 0.427 RESID 23 (S): ----- -0.108 ----- 0.491 -0.533 -0.218 RESID 24 (I): ----- -0.006 ----- 0.764 0.339 -0.292 RESID 25 (K): ----- 0.077 ----- -0.159 0.011 0.471 RESID 26 (K): ----- 0.021 ----- 0.448 -0.766 0.687 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: 28 Average Difference: -0.103 +/- 0.121 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: 0.624 ppm Count: 25 Average Difference: -0.172 +/- 0.612 ppm DATA CS_STAT_INFO CB RMS: 0.602 ppm Count: 22 Average Difference: -0.255 +/- 0.558 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 24 Average Difference: -0.122 +/- 0.409 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.046 0.164 RESID 2 (K): CA 58.800 58.800 59.163 -0.362 RESID 2 (K): CB 33.100 33.100 32.582 0.518 RESID 3 (K): HA 4.090 4.090 4.114 -0.024 RESID 3 (K): CA 59.100 59.100 59.168 -0.068 RESID 3 (K): CB 32.700 32.700 32.039 0.661 RESID 3 (K): H 8.170 8.170 8.447 -0.277 RESID 4 (L): HA 4.290 4.290 4.140 0.150 RESID 4 (L): CA 57.400 57.400 57.597 -0.197 RESID 4 (L): CB 42.300 42.300 40.906 1.394 RESID 4 (L): H 7.210 7.210 7.906 -0.696 RESID 5 (F): HA 4.290 4.290 4.068 0.222 RESID 5 (F): CA 61.300 61.300 62.338 -1.038 RESID 5 (F): CB 38.900 38.900 39.120 -0.220 RESID 5 (F): H 7.670 7.670 8.045 -0.375 RESID 6 (I): HA 3.720 3.720 3.446 0.274 RESID 6 (I): CA 64.400 64.400 65.523 -1.123 RESID 6 (I): CB 38.000 38.000 37.781 0.219 RESID 6 (I): H 7.790 7.790 8.769 -0.979 RESID 7 (M): HA 4.170 4.170 4.037 0.133 RESID 7 (M): CA 58.700 58.700 58.568 0.132 RESID 7 (M): CB 32.500 32.500 31.992 0.508 RESID 7 (M): H 7.800 7.800 7.793 0.007 RESID 8 (I): HA 3.830 3.830 3.738 0.092 RESID 8 (I): CA 65.100 65.100 64.996 0.104 RESID 8 (I): CB 38.400 38.400 37.809 0.591 RESID 8 (I): H 8.190 8.190 7.793 0.397 RESID 9 (V): HA 3.640 3.640 3.710 -0.070 RESID 9 (V): CA 67.000 67.000 65.135 1.865 RESID 9 (V): CB 31.500 31.500 30.206 1.294 RESID 9 (V): H 8.350 8.350 7.995 0.355 RESID 10 (G): CA 46.900 46.900 46.812 0.088 RESID 10 (G): H 8.370 8.370 8.455 -0.085 RESID 11 (G): CA 46.300 46.300 46.397 -0.097 RESID 11 (G): H 7.800 7.800 7.394 0.406 RESID 12 (L): HA 4.260 4.260 4.044 0.216 RESID 12 (L): CA 57.800 57.800 57.541 0.258 RESID 12 (L): CB 42.100 42.100 41.449 0.651 RESID 12 (L): H 8.070 8.070 7.428 0.642 RESID 13 (V): HA 3.700 3.700 3.774 -0.074 RESID 13 (V): CA 66.700 66.700 66.016 0.684 RESID 13 (V): CB 31.900 31.900 31.166 0.734 RESID 13 (V): H 8.450 8.450 7.862 0.588 RESID 14 (G): CA 47.000 47.000 47.224 -0.224 RESID 14 (G): H 7.900 7.900 7.995 -0.095 RESID 15 (L): HA 4.120 4.120 4.056 0.064 RESID 15 (L): CA 57.700 57.700 57.682 0.018 RESID 15 (L): CB 42.000 42.000 41.410 0.590 RESID 15 (L): H 7.800 7.800 7.507 0.293 RESID 16 (R): HA 4.110 4.110 4.105 0.005 RESID 16 (R): CA 59.200 59.200 59.532 -0.332 RESID 16 (R): CB 29.400 29.400 29.885 -0.485 RESID 16 (R): H 7.750 7.750 7.697 0.053 RESID 17 (I): HA 3.870 3.870 3.839 0.031 RESID 17 (I): CA 65.000 65.000 64.756 0.244 RESID 17 (I): CB 37.900 37.900 37.799 0.101 RESID 17 (I): H 7.910 7.910 7.253 0.657 RESID 18 (V): HA 3.560 3.560 3.628 -0.068 RESID 18 (V): CA 67.500 67.500 66.625 0.875 RESID 18 (V): CB 31.600 31.600 31.012 0.588 RESID 18 (V): H 8.030 8.030 8.543 -0.513 RESID 19 (F): HA 4.340 4.340 4.103 0.237 RESID 19 (F): CA 61.000 61.000 61.913 -0.913 RESID 19 (F): CB 38.400 38.400 38.323 0.077 RESID 19 (F): H 8.370 8.370 8.691 -0.321 RESID 20 (A): HA 4.150 4.150 3.872 0.278 RESID 20 (A): CA 55.900 55.900 55.070 0.830 RESID 20 (A): CB 17.400 17.400 18.046 -0.646 RESID 20 (A): H 8.190 8.190 7.652 0.538 RESID 21 (V): HA 3.630 3.630 3.636 -0.006 RESID 21 (V): CA 67.300 67.300 66.501 0.798 RESID 21 (V): CB 31.700 31.700 31.031 0.669 RESID 21 (V): H 8.690 8.690 8.006 0.684 RESID 22 (L): HA 4.050 4.050 3.851 0.199 RESID 22 (L): CA 58.400 58.400 58.224 0.176 RESID 22 (L): CB 41.700 41.700 41.538 0.162 RESID 22 (L): H 8.910 8.910 8.556 0.354 RESID 23 (S): HA 4.130 4.130 4.043 0.087 RESID 23 (S): CA 62.500 62.500 61.397 1.103 RESID 23 (S): CB 62.700 62.700 62.880 -0.180 RESID 23 (S): H 8.070 8.070 7.882 0.188 RESID 24 (I): HA 3.830 3.830 3.703 0.127 RESID 24 (I): CA 64.900 64.900 64.039 0.861 RESID 24 (I): CB 38.300 38.300 37.870 0.430 RESID 24 (I): H 8.100 8.100 8.198 -0.098 RESID 25 (K): HA 4.120 4.120 4.022 0.098 RESID 25 (K): CA 58.600 58.600 58.780 -0.180 RESID 25 (K): CB 32.000 32.000 32.039 -0.040 RESID 25 (K): H 8.540 8.540 7.873 0.667 RESID 26 (K): HA 4.200 4.200 4.174 0.026 RESID 26 (K): CA 57.800 57.800 57.041 0.759 RESID 26 (K): CB 32.400 32.400 33.166 -0.766 RESID 26 (K): H 8.350 8.350 7.775 0.575 N HA C CA CB H RESID 3 (K): ----- -0.024 ----- -0.068 0.661 -0.277 RESID 4 (L): ----- 0.150 ----- -0.197 1.394 -0.696 RESID 5 (F): ----- 0.222 ----- -1.038 -0.220 -0.375 RESID 6 (I): ----- 0.274 ----- -1.123 0.219 -0.979 RESID 7 (M): ----- 0.133 ----- 0.132 0.508 0.007 RESID 8 (I): ----- 0.092 ----- 0.104 0.591 0.397 RESID 9 (V): ----- -0.070 ----- 1.865 1.294 0.355 RESID 10 (G): ----- ----- ----- 0.088 ----- -0.085 RESID 11 (G): ----- ----- ----- -0.097 ----- 0.406 RESID 12 (L): ----- 0.216 ----- 0.258 0.651 0.642 RESID 13 (V): ----- -0.074 ----- 0.684 0.734 0.588 RESID 14 (G): ----- ----- ----- -0.224 ----- -0.095 RESID 15 (L): ----- 0.064 ----- 0.018 0.590 0.293 RESID 16 (R): ----- 0.005 ----- -0.332 -0.485 0.053 RESID 17 (I): ----- 0.031 ----- 0.244 0.101 0.657 RESID 18 (V): ----- -0.068 ----- 0.875 0.588 -0.513 RESID 19 (F): ----- 0.237 ----- -0.913 0.077 -0.321 RESID 20 (A): ----- 0.278 ----- 0.830 -0.646 0.538 RESID 21 (V): ----- -0.006 ----- 0.798 0.669 0.684 RESID 22 (L): ----- 0.199 ----- 0.176 0.162 0.354 RESID 23 (S): ----- 0.087 ----- 1.103 -0.180 0.188 RESID 24 (I): ----- 0.127 ----- 0.861 0.430 -0.098 RESID 25 (K): ----- 0.098 ----- -0.180 -0.040 0.667 RESID 26 (K): ----- 0.026 ----- 0.759 -0.766 0.575 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 28 Average Difference: -0.115 +/- 0.106 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: 0.702 ppm Count: 25 Average Difference: -0.171 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 0.626 ppm Count: 22 Average Difference: -0.311 +/- 0.556 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 24 Average Difference: -0.124 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.039 0.171 RESID 2 (K): CA 58.800 58.800 58.797 0.003 RESID 2 (K): CB 33.100 33.100 32.053 1.047 RESID 3 (K): HA 4.090 4.090 4.129 -0.039 RESID 3 (K): CA 59.100 59.100 58.933 0.167 RESID 3 (K): CB 32.700 32.700 31.793 0.907 RESID 3 (K): H 8.170 8.170 8.204 -0.034 RESID 4 (L): HA 4.290 4.290 4.045 0.245 RESID 4 (L): CA 57.400 57.400 57.880 -0.480 RESID 4 (L): CB 42.300 42.300 41.676 0.624 RESID 4 (L): H 7.210 7.210 7.548 -0.338 RESID 5 (F): HA 4.290 4.290 4.026 0.264 RESID 5 (F): CA 61.300 61.300 62.353 -1.053 RESID 5 (F): CB 38.900 38.900 39.204 -0.304 RESID 5 (F): H 7.670 7.670 8.136 -0.466 RESID 6 (I): HA 3.720 3.720 3.538 0.182 RESID 6 (I): CA 64.400 64.400 65.571 -1.171 RESID 6 (I): CB 38.000 38.000 37.847 0.153 RESID 6 (I): H 7.790 7.790 8.488 -0.698 RESID 7 (M): HA 4.170 4.170 4.040 0.130 RESID 7 (M): CA 58.700 58.700 59.288 -0.588 RESID 7 (M): CB 32.500 32.500 32.387 0.113 RESID 7 (M): H 7.800 7.800 7.553 0.247 RESID 8 (I): HA 3.830 3.830 3.660 0.170 RESID 8 (I): CA 65.100 65.100 65.098 0.002 RESID 8 (I): CB 38.400 38.400 37.461 0.939 RESID 8 (I): H 8.190 8.190 8.040 0.150 RESID 9 (V): HA 3.640 3.640 3.650 -0.010 RESID 9 (V): CA 67.000 67.000 65.444 1.556 RESID 9 (V): CB 31.500 31.500 30.057 1.443 RESID 9 (V): H 8.350 8.350 7.917 0.433 RESID 10 (G): CA 46.900 46.900 47.470 -0.570 RESID 10 (G): H 8.370 8.370 8.319 0.051 RESID 11 (G): CA 46.300 46.300 46.502 -0.202 RESID 11 (G): H 7.800 7.800 7.538 0.262 RESID 12 (L): HA 4.260 4.260 4.074 0.186 RESID 12 (L): CA 57.800 57.800 57.467 0.334 RESID 12 (L): CB 42.100 42.100 41.423 0.677 RESID 12 (L): H 8.070 8.070 7.406 0.664 RESID 13 (V): HA 3.700 3.700 3.750 -0.050 RESID 13 (V): CA 66.700 66.700 66.091 0.608 RESID 13 (V): CB 31.900 31.900 30.819 1.081 RESID 13 (V): H 8.450 8.450 8.424 0.026 RESID 14 (G): CA 47.000 47.000 47.196 -0.196 RESID 14 (G): H 7.900 7.900 8.419 -0.519 RESID 15 (L): HA 4.120 4.120 4.034 0.086 RESID 15 (L): CA 57.700 57.700 57.142 0.558 RESID 15 (L): CB 42.000 42.000 41.488 0.512 RESID 15 (L): H 7.800 7.800 7.522 0.278 RESID 16 (R): HA 4.110 4.110 4.159 -0.049 RESID 16 (R): CA 59.200 59.200 58.951 0.249 RESID 16 (R): CB 29.400 29.400 29.165 0.235 RESID 16 (R): H 7.750 7.750 8.192 -0.442 RESID 17 (I): HA 3.870 3.870 3.808 0.062 RESID 17 (I): CA 65.000 65.000 64.852 0.148 RESID 17 (I): CB 37.900 37.900 37.883 0.017 RESID 17 (I): H 7.910 7.910 7.524 0.386 RESID 18 (V): HA 3.560 3.560 3.600 -0.040 RESID 18 (V): CA 67.500 67.500 66.840 0.660 RESID 18 (V): CB 31.600 31.600 31.245 0.354 RESID 18 (V): H 8.030 8.030 7.732 0.298 RESID 19 (F): HA 4.340 4.340 4.063 0.277 RESID 19 (F): CA 61.000 61.000 61.799 -0.799 RESID 19 (F): CB 38.400 38.400 38.462 -0.062 RESID 19 (F): H 8.370 8.370 8.726 -0.356 RESID 20 (A): HA 4.150 4.150 4.168 -0.018 RESID 20 (A): CA 55.900 55.900 55.006 0.894 RESID 20 (A): CB 17.400 17.400 18.401 -1.001 RESID 20 (A): H 8.190 8.190 7.775 0.415 RESID 21 (V): HA 3.630 3.630 3.740 -0.110 RESID 21 (V): CA 67.300 67.300 66.455 0.845 RESID 21 (V): CB 31.700 31.700 31.633 0.067 RESID 21 (V): H 8.690 8.690 7.682 1.008 RESID 22 (L): HA 4.050 4.050 3.826 0.224 RESID 22 (L): CA 58.400 58.400 58.507 -0.107 RESID 22 (L): CB 41.700 41.700 41.310 0.390 RESID 22 (L): H 8.910 8.910 8.491 0.419 RESID 23 (S): HA 4.130 4.130 4.161 -0.031 RESID 23 (S): CA 62.500 62.500 61.329 1.171 RESID 23 (S): CB 62.700 62.700 63.211 -0.511 RESID 23 (S): H 8.070 8.070 8.420 -0.350 RESID 24 (I): HA 3.830 3.830 3.869 -0.039 RESID 24 (I): CA 64.900 64.900 63.995 0.905 RESID 24 (I): CB 38.300 38.300 38.074 0.226 RESID 24 (I): H 8.100 8.100 7.729 0.371 RESID 25 (K): HA 4.120 4.120 4.091 0.029 RESID 25 (K): CA 58.600 58.600 58.402 0.198 RESID 25 (K): CB 32.000 32.000 32.174 -0.174 RESID 25 (K): H 8.540 8.540 7.957 0.583 RESID 26 (K): HA 4.200 4.200 4.192 0.008 RESID 26 (K): CA 57.800 57.800 57.208 0.592 RESID 26 (K): CB 32.400 32.400 33.049 -0.649 RESID 26 (K): H 8.350 8.350 7.632 0.718 N HA C CA CB H RESID 3 (K): ----- -0.039 ----- 0.167 0.907 -0.034 RESID 4 (L): ----- 0.245 ----- -0.480 0.624 -0.338 RESID 5 (F): ----- 0.264 ----- -1.053 -0.304 -0.466 RESID 6 (I): ----- 0.182 ----- -1.171 0.153 -0.698 RESID 7 (M): ----- 0.130 ----- -0.588 0.113 0.247 RESID 8 (I): ----- 0.170 ----- 0.002 0.939 0.150 RESID 9 (V): ----- -0.010 ----- 1.556 1.443 0.433 RESID 10 (G): ----- ----- ----- -0.570 ----- 0.051 RESID 11 (G): ----- ----- ----- -0.202 ----- 0.262 RESID 12 (L): ----- 0.186 ----- 0.334 0.677 0.664 RESID 13 (V): ----- -0.050 ----- 0.608 1.081 0.026 RESID 14 (G): ----- ----- ----- -0.196 ----- -0.519 RESID 15 (L): ----- 0.086 ----- 0.558 0.512 0.278 RESID 16 (R): ----- -0.049 ----- 0.249 0.235 -0.442 RESID 17 (I): ----- 0.062 ----- 0.148 0.017 0.386 RESID 18 (V): ----- -0.040 ----- 0.660 0.354 0.298 RESID 19 (F): ----- 0.277 ----- -0.799 -0.062 -0.356 RESID 20 (A): ----- -0.018 ----- 0.894 -1.001 0.415 RESID 21 (V): ----- -0.110 ----- 0.845 0.067 1.008 RESID 22 (L): ----- 0.224 ----- -0.107 0.390 0.419 RESID 23 (S): ----- -0.031 ----- 1.171 -0.511 -0.350 RESID 24 (I): ----- -0.039 ----- 0.905 0.226 0.371 RESID 25 (K): ----- 0.029 ----- 0.198 -0.174 0.583 RESID 26 (K): ----- 0.008 ----- 0.592 -0.649 0.718 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 28 Average Difference: -0.109 +/- 0.127 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: 0.692 ppm Count: 25 Average Difference: -0.149 +/- 0.690 ppm DATA CS_STAT_INFO CB RMS: 0.654 ppm Count: 22 Average Difference: -0.277 +/- 0.606 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 24 Average Difference: -0.129 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.115 0.095 RESID 2 (K): CA 58.800 58.800 58.596 0.204 RESID 2 (K): CB 33.100 33.100 32.461 0.639 RESID 3 (K): HA 4.090 4.090 4.082 0.008 RESID 3 (K): CA 59.100 59.100 59.363 -0.263 RESID 3 (K): CB 32.700 32.700 32.008 0.692 RESID 3 (K): H 8.170 8.170 8.371 -0.201 RESID 4 (L): HA 4.290 4.290 4.010 0.280 RESID 4 (L): CA 57.400 57.400 57.331 0.069 RESID 4 (L): CB 42.300 42.300 41.739 0.562 RESID 4 (L): H 7.210 7.210 7.559 -0.349 RESID 5 (F): HA 4.290 4.290 4.086 0.204 RESID 5 (F): CA 61.300 61.300 62.145 -0.845 RESID 5 (F): CB 38.900 38.900 39.356 -0.456 RESID 5 (F): H 7.670 7.670 7.662 0.008 RESID 6 (I): HA 3.720 3.720 3.476 0.244 RESID 6 (I): CA 64.400 64.400 65.638 -1.238 RESID 6 (I): CB 38.000 38.000 37.815 0.186 RESID 6 (I): H 7.790 7.790 8.715 -0.925 RESID 7 (M): HA 4.170 4.170 4.048 0.122 RESID 7 (M): CA 58.700 58.700 58.503 0.197 RESID 7 (M): CB 32.500 32.500 31.956 0.544 RESID 7 (M): H 7.800 7.800 7.664 0.136 RESID 8 (I): HA 3.830 3.830 3.733 0.097 RESID 8 (I): CA 65.100 65.100 64.895 0.205 RESID 8 (I): CB 38.400 38.400 37.875 0.525 RESID 8 (I): H 8.190 8.190 7.644 0.546 RESID 9 (V): HA 3.640 3.640 3.647 -0.007 RESID 9 (V): CA 67.000 67.000 65.375 1.625 RESID 9 (V): CB 31.500 31.500 30.329 1.171 RESID 9 (V): H 8.350 8.350 7.970 0.380 RESID 10 (G): CA 46.900 46.900 47.275 -0.375 RESID 10 (G): H 8.370 8.370 8.288 0.082 RESID 11 (G): CA 46.300 46.300 46.585 -0.285 RESID 11 (G): H 7.800 7.800 7.625 0.175 RESID 12 (L): HA 4.260 4.260 4.031 0.229 RESID 12 (L): CA 57.800 57.800 57.561 0.239 RESID 12 (L): CB 42.100 42.100 41.501 0.599 RESID 12 (L): H 8.070 8.070 7.382 0.688 RESID 13 (V): HA 3.700 3.700 3.702 -0.002 RESID 13 (V): CA 66.700 66.700 66.170 0.530 RESID 13 (V): CB 31.900 31.900 30.855 1.045 RESID 13 (V): H 8.450 8.450 8.185 0.265 RESID 14 (G): CA 47.000 47.000 47.233 -0.233 RESID 14 (G): H 7.900 7.900 7.944 -0.044 RESID 15 (L): HA 4.120 4.120 4.091 0.029 RESID 15 (L): CA 57.700 57.700 57.186 0.514 RESID 15 (L): CB 42.000 42.000 41.051 0.949 RESID 15 (L): H 7.800 7.800 8.301 -0.501 RESID 16 (R): HA 4.110 4.110 4.100 0.010 RESID 16 (R): CA 59.200 59.200 59.085 0.115 RESID 16 (R): CB 29.400 29.400 29.724 -0.324 RESID 16 (R): H 7.750 7.750 7.639 0.111 RESID 17 (I): HA 3.870 3.870 3.751 0.119 RESID 17 (I): CA 65.000 65.000 64.990 0.010 RESID 17 (I): CB 37.900 37.900 38.039 -0.139 RESID 17 (I): H 7.910 7.910 7.536 0.374 RESID 18 (V): HA 3.560 3.560 3.541 0.019 RESID 18 (V): CA 67.500 67.500 66.684 0.816 RESID 18 (V): CB 31.600 31.600 31.654 -0.053 RESID 18 (V): H 8.030 8.030 7.883 0.147 RESID 19 (F): HA 4.340 4.340 4.055 0.285 RESID 19 (F): CA 61.000 61.000 61.463 -0.463 RESID 19 (F): CB 38.400 38.400 38.763 -0.363 RESID 19 (F): H 8.370 8.370 8.836 -0.466 RESID 20 (A): HA 4.150 4.150 3.812 0.338 RESID 20 (A): CA 55.900 55.900 55.203 0.697 RESID 20 (A): CB 17.400 17.400 18.021 -0.621 RESID 20 (A): H 8.190 8.190 7.648 0.542 RESID 21 (V): HA 3.630 3.630 3.512 0.118 RESID 21 (V): CA 67.300 67.300 66.523 0.777 RESID 21 (V): CB 31.700 31.700 31.626 0.074 RESID 21 (V): H 8.690 8.690 7.670 1.020 RESID 22 (L): HA 4.050 4.050 3.813 0.237 RESID 22 (L): CA 58.400 58.400 58.142 0.259 RESID 22 (L): CB 41.700 41.700 41.622 0.078 RESID 22 (L): H 8.910 8.910 8.428 0.482 RESID 23 (S): HA 4.130 4.130 3.999 0.131 RESID 23 (S): CA 62.500 62.500 61.249 1.250 RESID 23 (S): CB 62.700 62.700 62.891 -0.191 RESID 23 (S): H 8.070 8.070 7.835 0.235 RESID 24 (I): HA 3.830 3.830 3.758 0.072 RESID 24 (I): CA 64.900 64.900 64.065 0.835 RESID 24 (I): CB 38.300 38.300 37.902 0.398 RESID 24 (I): H 8.100 8.100 8.172 -0.072 RESID 25 (K): HA 4.120 4.120 4.048 0.072 RESID 25 (K): CA 58.600 58.600 58.739 -0.139 RESID 25 (K): CB 32.000 32.000 32.122 -0.122 RESID 25 (K): H 8.540 8.540 7.954 0.586 RESID 26 (K): HA 4.200 4.200 4.188 0.012 RESID 26 (K): CA 57.800 57.800 56.846 0.954 RESID 26 (K): CB 32.400 32.400 33.189 -0.789 RESID 26 (K): H 8.350 8.350 7.503 0.847 N HA C CA CB H RESID 3 (K): ----- 0.008 ----- -0.263 0.692 -0.201 RESID 4 (L): ----- 0.280 ----- 0.069 0.562 -0.349 RESID 5 (F): ----- 0.204 ----- -0.845 -0.456 0.008 RESID 6 (I): ----- 0.244 ----- -1.238 0.186 -0.925 RESID 7 (M): ----- 0.122 ----- 0.197 0.544 0.136 RESID 8 (I): ----- 0.097 ----- 0.205 0.525 0.546 RESID 9 (V): ----- -0.007 ----- 1.625 1.171 0.380 RESID 10 (G): ----- ----- ----- -0.375 ----- 0.082 RESID 11 (G): ----- ----- ----- -0.285 ----- 0.175 RESID 12 (L): ----- 0.229 ----- 0.239 0.599 0.688 RESID 13 (V): ----- -0.002 ----- 0.530 1.045 0.265 RESID 14 (G): ----- ----- ----- -0.233 ----- -0.044 RESID 15 (L): ----- 0.029 ----- 0.514 0.949 -0.501 RESID 16 (R): ----- 0.010 ----- 0.115 -0.324 0.111 RESID 17 (I): ----- 0.119 ----- 0.010 -0.139 0.374 RESID 18 (V): ----- 0.019 ----- 0.816 -0.053 0.147 RESID 19 (F): ----- 0.285 ----- -0.463 -0.363 -0.466 RESID 20 (A): ----- 0.338 ----- 0.697 -0.621 0.542 RESID 21 (V): ----- 0.118 ----- 0.777 0.074 1.020 RESID 22 (L): ----- 0.237 ----- 0.259 0.078 0.482 RESID 23 (S): ----- 0.131 ----- 1.250 -0.191 0.235 RESID 24 (I): ----- 0.072 ----- 0.835 0.398 -0.072 RESID 25 (K): ----- 0.072 ----- -0.139 -0.122 0.586 RESID 26 (K): ----- 0.012 ----- 0.954 -0.789 0.847 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 28 Average Difference: -0.148 +/- 0.108 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: 0.669 ppm Count: 25 Average Difference: -0.218 +/- 0.646 ppm DATA CS_STAT_INFO CB RMS: 0.573 ppm Count: 22 Average Difference: -0.200 +/- 0.550 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 24 Average Difference: -0.169 +/- 0.452 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.129 0.081 RESID 2 (K): CA 58.800 58.800 58.712 0.088 RESID 2 (K): CB 33.100 33.100 31.780 1.320 RESID 3 (K): HA 4.090 4.090 4.090 -0.000 RESID 3 (K): CA 59.100 59.100 59.134 -0.034 RESID 3 (K): CB 32.700 32.700 32.002 0.698 RESID 3 (K): H 8.170 8.170 8.285 -0.115 RESID 4 (L): HA 4.290 4.290 4.061 0.229 RESID 4 (L): CA 57.400 57.400 57.278 0.122 RESID 4 (L): CB 42.300 42.300 41.721 0.579 RESID 4 (L): H 7.210 7.210 7.869 -0.659 RESID 5 (F): HA 4.290 4.290 4.073 0.217 RESID 5 (F): CA 61.300 61.300 61.941 -0.642 RESID 5 (F): CB 38.900 38.900 39.197 -0.296 RESID 5 (F): H 7.670 7.670 7.512 0.158 RESID 6 (I): HA 3.720 3.720 3.420 0.300 RESID 6 (I): CA 64.400 64.400 65.510 -1.109 RESID 6 (I): CB 38.000 38.000 37.725 0.275 RESID 6 (I): H 7.790 7.790 8.322 -0.532 RESID 7 (M): HA 4.170 4.170 4.003 0.167 RESID 7 (M): CA 58.700 58.700 59.381 -0.681 RESID 7 (M): CB 32.500 32.500 32.471 0.029 RESID 7 (M): H 7.800 7.800 7.398 0.402 RESID 8 (I): HA 3.830 3.830 3.668 0.162 RESID 8 (I): CA 65.100 65.100 65.010 0.090 RESID 8 (I): CB 38.400 38.400 37.707 0.693 RESID 8 (I): H 8.190 8.190 7.821 0.369 RESID 9 (V): HA 3.640 3.640 3.629 0.011 RESID 9 (V): CA 67.000 67.000 65.507 1.493 RESID 9 (V): CB 31.500 31.500 30.508 0.992 RESID 9 (V): H 8.350 8.350 7.935 0.415 RESID 10 (G): CA 46.900 46.900 47.340 -0.440 RESID 10 (G): H 8.370 8.370 8.307 0.063 RESID 11 (G): CA 46.300 46.300 46.682 -0.382 RESID 11 (G): H 7.800 7.800 7.488 0.312 RESID 12 (L): HA 4.260 4.260 4.009 0.251 RESID 12 (L): CA 57.800 57.800 57.443 0.357 RESID 12 (L): CB 42.100 42.100 41.517 0.584 RESID 12 (L): H 8.070 8.070 7.352 0.718 RESID 13 (V): HA 3.700 3.700 3.598 0.102 RESID 13 (V): CA 66.700 66.700 66.232 0.468 RESID 13 (V): CB 31.900 31.900 31.401 0.499 RESID 13 (V): H 8.450 8.450 7.815 0.635 RESID 14 (G): CA 47.000 47.000 47.353 -0.353 RESID 14 (G): H 7.900 7.900 8.302 -0.402 RESID 15 (L): HA 4.120 4.120 4.091 0.029 RESID 15 (L): CA 57.700 57.700 57.309 0.391 RESID 15 (L): CB 42.000 42.000 41.035 0.965 RESID 15 (L): H 7.800 7.800 7.796 0.004 RESID 16 (R): HA 4.110 4.110 4.090 0.020 RESID 16 (R): CA 59.200 59.200 59.227 -0.027 RESID 16 (R): CB 29.400 29.400 29.811 -0.411 RESID 16 (R): H 7.750 7.750 7.521 0.229 RESID 17 (I): HA 3.870 3.870 3.724 0.146 RESID 17 (I): CA 65.000 65.000 65.485 -0.485 RESID 17 (I): CB 37.900 37.900 37.864 0.036 RESID 17 (I): H 7.910 7.910 7.683 0.227 RESID 18 (V): HA 3.560 3.560 3.605 -0.045 RESID 18 (V): CA 67.500 67.500 67.142 0.358 RESID 18 (V): CB 31.600 31.600 31.378 0.222 RESID 18 (V): H 8.030 8.030 8.184 -0.154 RESID 19 (F): HA 4.340 4.340 4.083 0.257 RESID 19 (F): CA 61.000 61.000 61.016 -0.016 RESID 19 (F): CB 38.400 38.400 38.624 -0.224 RESID 19 (F): H 8.370 8.370 8.599 -0.229 RESID 20 (A): HA 4.150 4.150 3.748 0.402 RESID 20 (A): CA 55.900 55.900 55.290 0.610 RESID 20 (A): CB 17.400 17.400 17.979 -0.579 RESID 20 (A): H 8.190 8.190 8.023 0.167 RESID 21 (V): HA 3.630 3.630 3.622 0.008 RESID 21 (V): CA 67.300 67.300 66.738 0.562 RESID 21 (V): CB 31.700 31.700 31.502 0.198 RESID 21 (V): H 8.690 8.690 8.159 0.531 RESID 22 (L): HA 4.050 4.050 3.796 0.254 RESID 22 (L): CA 58.400 58.400 58.446 -0.046 RESID 22 (L): CB 41.700 41.700 41.390 0.310 RESID 22 (L): H 8.910 8.910 8.157 0.753 RESID 23 (S): HA 4.130 4.130 3.939 0.191 RESID 23 (S): CA 62.500 62.500 61.651 0.849 RESID 23 (S): CB 62.700 62.700 63.042 -0.342 RESID 23 (S): H 8.070 8.070 7.892 0.178 RESID 24 (I): HA 3.830 3.830 3.771 0.059 RESID 24 (I): CA 64.900 64.900 64.122 0.778 RESID 24 (I): CB 38.300 38.300 38.012 0.288 RESID 24 (I): H 8.100 8.100 8.011 0.089 RESID 25 (K): HA 4.120 4.120 4.055 0.065 RESID 25 (K): CA 58.600 58.600 58.562 0.038 RESID 25 (K): CB 32.000 32.000 32.163 -0.163 RESID 25 (K): H 8.540 8.540 7.953 0.587 RESID 26 (K): HA 4.200 4.200 4.205 -0.005 RESID 26 (K): CA 57.800 57.800 56.555 1.245 RESID 26 (K): CB 32.400 32.400 32.795 -0.396 RESID 26 (K): H 8.350 8.350 7.569 0.781 N HA C CA CB H RESID 3 (K): ----- -0.000 ----- -0.034 0.698 -0.115 RESID 4 (L): ----- 0.229 ----- 0.122 0.579 -0.659 RESID 5 (F): ----- 0.217 ----- -0.642 -0.296 0.158 RESID 6 (I): ----- 0.300 ----- -1.109 0.275 -0.532 RESID 7 (M): ----- 0.167 ----- -0.681 0.029 0.402 RESID 8 (I): ----- 0.162 ----- 0.090 0.693 0.369 RESID 9 (V): ----- 0.011 ----- 1.493 0.992 0.415 RESID 10 (G): ----- ----- ----- -0.440 ----- 0.063 RESID 11 (G): ----- ----- ----- -0.382 ----- 0.312 RESID 12 (L): ----- 0.251 ----- 0.357 0.584 0.718 RESID 13 (V): ----- 0.102 ----- 0.468 0.499 0.635 RESID 14 (G): ----- ----- ----- -0.353 ----- -0.402 RESID 15 (L): ----- 0.029 ----- 0.391 0.965 0.004 RESID 16 (R): ----- 0.020 ----- -0.027 -0.411 0.229 RESID 17 (I): ----- 0.146 ----- -0.485 0.036 0.227 RESID 18 (V): ----- -0.045 ----- 0.358 0.222 -0.154 RESID 19 (F): ----- 0.257 ----- -0.016 -0.224 -0.229 RESID 20 (A): ----- 0.402 ----- 0.610 -0.579 0.167 RESID 21 (V): ----- 0.008 ----- 0.562 0.198 0.531 RESID 22 (L): ----- 0.254 ----- -0.046 0.310 0.753 RESID 23 (S): ----- 0.191 ----- 0.849 -0.342 0.178 RESID 24 (I): ----- 0.059 ----- 0.778 0.288 0.089 RESID 25 (K): ----- 0.065 ----- 0.038 -0.163 0.587 RESID 26 (K): ----- -0.005 ----- 1.245 -0.396 0.781 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 28 Average Difference: -0.165 +/- 0.124 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: 0.609 ppm Count: 25 Average Difference: -0.129 +/- 0.607 ppm DATA CS_STAT_INFO CB RMS: 0.558 ppm Count: 22 Average Difference: -0.240 +/- 0.515 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 24 Average Difference: -0.189 +/- 0.396 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.114 0.096 RESID 2 (K): CA 58.800 58.800 59.099 -0.299 RESID 2 (K): CB 33.100 33.100 32.148 0.952 RESID 3 (K): HA 4.090 4.090 4.129 -0.039 RESID 3 (K): CA 59.100 59.100 59.124 -0.024 RESID 3 (K): CB 32.700 32.700 32.111 0.589 RESID 3 (K): H 8.170 8.170 8.390 -0.220 RESID 4 (L): HA 4.290 4.290 4.093 0.197 RESID 4 (L): CA 57.400 57.400 57.671 -0.271 RESID 4 (L): CB 42.300 42.300 40.928 1.372 RESID 4 (L): H 7.210 7.210 7.916 -0.706 RESID 5 (F): HA 4.290 4.290 4.067 0.223 RESID 5 (F): CA 61.300 61.300 62.256 -0.956 RESID 5 (F): CB 38.900 38.900 39.129 -0.229 RESID 5 (F): H 7.670 7.670 8.155 -0.485 RESID 6 (I): HA 3.720 3.720 3.466 0.254 RESID 6 (I): CA 64.400 64.400 65.433 -1.033 RESID 6 (I): CB 38.000 38.000 37.758 0.242 RESID 6 (I): H 7.790 7.790 8.359 -0.569 RESID 7 (M): HA 4.170 4.170 4.076 0.094 RESID 7 (M): CA 58.700 58.700 58.080 0.620 RESID 7 (M): CB 32.500 32.500 31.513 0.987 RESID 7 (M): H 7.800 7.800 7.888 -0.088 RESID 8 (I): HA 3.830 3.830 3.708 0.122 RESID 8 (I): CA 65.100 65.100 65.002 0.098 RESID 8 (I): CB 38.400 38.400 37.670 0.730 RESID 8 (I): H 8.190 8.190 7.592 0.598 RESID 9 (V): HA 3.640 3.640 3.706 -0.066 RESID 9 (V): CA 67.000 67.000 65.647 1.353 RESID 9 (V): CB 31.500 31.500 30.629 0.871 RESID 9 (V): H 8.350 8.350 7.740 0.610 RESID 10 (G): CA 46.900 46.900 47.310 -0.410 RESID 10 (G): H 8.370 8.370 8.493 -0.123 RESID 11 (G): CA 46.300 46.300 46.776 -0.476 RESID 11 (G): H 7.800 7.800 7.517 0.283 RESID 12 (L): HA 4.260 4.260 4.033 0.227 RESID 12 (L): CA 57.800 57.800 57.639 0.161 RESID 12 (L): CB 42.100 42.100 41.510 0.590 RESID 12 (L): H 8.070 8.070 7.343 0.727 RESID 13 (V): HA 3.700 3.700 3.707 -0.007 RESID 13 (V): CA 66.700 66.700 66.099 0.601 RESID 13 (V): CB 31.900 31.900 30.983 0.917 RESID 13 (V): H 8.450 8.450 7.838 0.612 RESID 14 (G): CA 47.000 47.000 47.185 -0.186 RESID 14 (G): H 7.900 7.900 8.246 -0.346 RESID 15 (L): HA 4.120 4.120 4.055 0.065 RESID 15 (L): CA 57.700 57.700 57.839 -0.139 RESID 15 (L): CB 42.000 42.000 41.319 0.681 RESID 15 (L): H 7.800 7.800 8.363 -0.563 RESID 16 (R): HA 4.110 4.110 4.068 0.042 RESID 16 (R): CA 59.200 59.200 59.511 -0.311 RESID 16 (R): CB 29.400 29.400 29.878 -0.478 RESID 16 (R): H 7.750 7.750 7.633 0.117 RESID 17 (I): HA 3.870 3.870 3.801 0.069 RESID 17 (I): CA 65.000 65.000 64.657 0.343 RESID 17 (I): CB 37.900 37.900 37.894 0.006 RESID 17 (I): H 7.910 7.910 7.444 0.466 RESID 18 (V): HA 3.560 3.560 3.529 0.031 RESID 18 (V): CA 67.500 67.500 66.799 0.701 RESID 18 (V): CB 31.600 31.600 31.631 -0.031 RESID 18 (V): H 8.030 8.030 8.389 -0.359 RESID 19 (F): HA 4.340 4.340 4.045 0.295 RESID 19 (F): CA 61.000 61.000 61.641 -0.641 RESID 19 (F): CB 38.400 38.400 38.800 -0.400 RESID 19 (F): H 8.370 8.370 8.730 -0.360 RESID 20 (A): HA 4.150 4.150 3.808 0.342 RESID 20 (A): CA 55.900 55.900 55.193 0.707 RESID 20 (A): CB 17.400 17.400 18.015 -0.615 RESID 20 (A): H 8.190 8.190 7.686 0.504 RESID 21 (V): HA 3.630 3.630 3.495 0.135 RESID 21 (V): CA 67.300 67.300 66.626 0.674 RESID 21 (V): CB 31.700 31.700 31.640 0.060 RESID 21 (V): H 8.690 8.690 7.914 0.776 RESID 22 (L): HA 4.050 4.050 3.785 0.265 RESID 22 (L): CA 58.400 58.400 58.257 0.143 RESID 22 (L): CB 41.700 41.700 41.473 0.227 RESID 22 (L): H 8.910 8.910 8.351 0.559 RESID 23 (S): HA 4.130 4.130 3.947 0.183 RESID 23 (S): CA 62.500 62.500 61.588 0.912 RESID 23 (S): CB 62.700 62.700 62.981 -0.281 RESID 23 (S): H 8.070 8.070 7.870 0.200 RESID 24 (I): HA 3.830 3.830 3.783 0.047 RESID 24 (I): CA 64.900 64.900 64.018 0.882 RESID 24 (I): CB 38.300 38.300 38.014 0.286 RESID 24 (I): H 8.100 8.100 8.006 0.094 RESID 25 (K): HA 4.120 4.120 4.054 0.066 RESID 25 (K): CA 58.600 58.600 58.454 0.146 RESID 25 (K): CB 32.000 32.000 32.196 -0.196 RESID 25 (K): H 8.540 8.540 7.918 0.622 RESID 26 (K): HA 4.200 4.200 4.160 0.040 RESID 26 (K): CA 57.800 57.800 56.747 1.053 RESID 26 (K): CB 32.400 32.400 32.950 -0.550 RESID 26 (K): H 8.350 8.350 7.511 0.839 N HA C CA CB H RESID 3 (K): ----- -0.039 ----- -0.024 0.589 -0.220 RESID 4 (L): ----- 0.197 ----- -0.271 1.372 -0.706 RESID 5 (F): ----- 0.223 ----- -0.956 -0.229 -0.485 RESID 6 (I): ----- 0.254 ----- -1.033 0.242 -0.569 RESID 7 (M): ----- 0.094 ----- 0.620 0.987 -0.088 RESID 8 (I): ----- 0.122 ----- 0.098 0.730 0.598 RESID 9 (V): ----- -0.066 ----- 1.353 0.871 0.610 RESID 10 (G): ----- ----- ----- -0.410 ----- -0.123 RESID 11 (G): ----- ----- ----- -0.476 ----- 0.283 RESID 12 (L): ----- 0.227 ----- 0.161 0.590 0.727 RESID 13 (V): ----- -0.007 ----- 0.601 0.917 0.612 RESID 14 (G): ----- ----- ----- -0.186 ----- -0.346 RESID 15 (L): ----- 0.065 ----- -0.139 0.681 -0.563 RESID 16 (R): ----- 0.042 ----- -0.311 -0.478 0.117 RESID 17 (I): ----- 0.069 ----- 0.343 0.006 0.466 RESID 18 (V): ----- 0.031 ----- 0.701 -0.031 -0.359 RESID 19 (F): ----- 0.295 ----- -0.641 -0.400 -0.360 RESID 20 (A): ----- 0.342 ----- 0.707 -0.615 0.504 RESID 21 (V): ----- 0.135 ----- 0.674 0.060 0.776 RESID 22 (L): ----- 0.265 ----- 0.143 0.227 0.559 RESID 23 (S): ----- 0.183 ----- 0.912 -0.281 0.200 RESID 24 (I): ----- 0.047 ----- 0.882 0.286 0.094 RESID 25 (K): ----- 0.066 ----- 0.146 -0.196 0.622 RESID 26 (K): ----- 0.040 ----- 1.053 -0.550 0.839 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 28 Average Difference: -0.147 +/- 0.113 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: 0.634 ppm Count: 25 Average Difference: -0.146 +/- 0.629 ppm DATA CS_STAT_INFO CB RMS: 0.621 ppm Count: 22 Average Difference: -0.260 +/- 0.577 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 24 Average Difference: -0.133 +/- 0.496 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.052 0.158 RESID 2 (K): CA 58.800 58.800 58.953 -0.153 RESID 2 (K): CB 33.100 33.100 32.608 0.491 RESID 3 (K): HA 4.090 4.090 4.134 -0.044 RESID 3 (K): CA 59.100 59.100 59.254 -0.154 RESID 3 (K): CB 32.700 32.700 32.212 0.487 RESID 3 (K): H 8.170 8.170 8.134 0.036 RESID 4 (L): HA 4.290 4.290 4.057 0.233 RESID 4 (L): CA 57.400 57.400 57.704 -0.304 RESID 4 (L): CB 42.300 42.300 41.608 0.691 RESID 4 (L): H 7.210 7.210 7.875 -0.665 RESID 5 (F): HA 4.290 4.290 4.030 0.260 RESID 5 (F): CA 61.300 61.300 62.320 -1.020 RESID 5 (F): CB 38.900 38.900 39.240 -0.340 RESID 5 (F): H 7.670 7.670 8.061 -0.391 RESID 6 (I): HA 3.720 3.720 3.535 0.185 RESID 6 (I): CA 64.400 64.400 65.566 -1.166 RESID 6 (I): CB 38.000 38.000 37.822 0.178 RESID 6 (I): H 7.790 7.790 8.593 -0.803 RESID 7 (M): HA 4.170 4.170 4.058 0.112 RESID 7 (M): CA 58.700 58.700 58.785 -0.085 RESID 7 (M): CB 32.500 32.500 31.900 0.600 RESID 7 (M): H 7.800 7.800 7.759 0.041 RESID 8 (I): HA 3.830 3.830 3.662 0.168 RESID 8 (I): CA 65.100 65.100 65.272 -0.172 RESID 8 (I): CB 38.400 38.400 37.507 0.893 RESID 8 (I): H 8.190 8.190 7.823 0.367 RESID 9 (V): HA 3.640 3.640 3.674 -0.034 RESID 9 (V): CA 67.000 67.000 65.996 1.004 RESID 9 (V): CB 31.500 31.500 30.655 0.845 RESID 9 (V): H 8.350 8.350 7.750 0.600 RESID 10 (G): CA 46.900 46.900 47.132 -0.232 RESID 10 (G): H 8.370 8.370 8.523 -0.153 RESID 11 (G): CA 46.300 46.300 46.694 -0.394 RESID 11 (G): H 7.800 7.800 7.985 -0.185 RESID 12 (L): HA 4.260 4.260 4.037 0.223 RESID 12 (L): CA 57.800 57.800 57.387 0.413 RESID 12 (L): CB 42.100 42.100 41.373 0.727 RESID 12 (L): H 8.070 8.070 7.522 0.548 RESID 13 (V): HA 3.700 3.700 3.737 -0.037 RESID 13 (V): CA 66.700 66.700 66.175 0.525 RESID 13 (V): CB 31.900 31.900 31.420 0.480 RESID 13 (V): H 8.450 8.450 7.764 0.686 RESID 14 (G): CA 47.000 47.000 47.133 -0.133 RESID 14 (G): H 7.900 7.900 8.308 -0.408 RESID 15 (L): HA 4.120 4.120 4.051 0.069 RESID 15 (L): CA 57.700 57.700 57.462 0.238 RESID 15 (L): CB 42.000 42.000 41.304 0.696 RESID 15 (L): H 7.800 7.800 7.620 0.180 RESID 16 (R): HA 4.110 4.110 4.103 0.007 RESID 16 (R): CA 59.200 59.200 59.559 -0.359 RESID 16 (R): CB 29.400 29.400 29.884 -0.484 RESID 16 (R): H 7.750 7.750 7.807 -0.057 RESID 17 (I): HA 3.870 3.870 3.902 -0.032 RESID 17 (I): CA 65.000 65.000 63.142 1.858 RESID 17 (I): CB 37.900 37.900 36.755 1.145 RESID 17 (I): H 7.910 7.910 7.331 0.579 RESID 18 (V): HA 3.560 3.560 3.647 -0.087 RESID 18 (V): CA 67.500 67.500 66.684 0.816 RESID 18 (V): CB 31.600 31.600 30.969 0.631 RESID 18 (V): H 8.030 8.030 8.263 -0.233 RESID 19 (F): HA 4.340 4.340 4.076 0.264 RESID 19 (F): CA 61.000 61.000 61.254 -0.254 RESID 19 (F): CB 38.400 38.400 38.470 -0.070 RESID 19 (F): H 8.370 8.370 8.816 -0.446 RESID 20 (A): HA 4.150 4.150 3.798 0.352 RESID 20 (A): CA 55.900 55.900 55.215 0.685 RESID 20 (A): CB 17.400 17.400 18.022 -0.622 RESID 20 (A): H 8.190 8.190 7.732 0.458 RESID 21 (V): HA 3.630 3.630 3.505 0.125 RESID 21 (V): CA 67.300 67.300 66.541 0.759 RESID 21 (V): CB 31.700 31.700 31.587 0.113 RESID 21 (V): H 8.690 8.690 7.749 0.941 RESID 22 (L): HA 4.050 4.050 3.858 0.192 RESID 22 (L): CA 58.400 58.400 58.096 0.304 RESID 22 (L): CB 41.700 41.700 41.591 0.109 RESID 22 (L): H 8.910 8.910 8.287 0.623 RESID 23 (S): HA 4.130 4.130 4.036 0.094 RESID 23 (S): CA 62.500 62.500 61.125 1.375 RESID 23 (S): CB 62.700 62.700 62.949 -0.249 RESID 23 (S): H 8.070 8.070 7.851 0.219 RESID 24 (I): HA 3.830 3.830 3.737 0.093 RESID 24 (I): CA 64.900 64.900 64.122 0.778 RESID 24 (I): CB 38.300 38.300 37.894 0.406 RESID 24 (I): H 8.100 8.100 8.293 -0.193 RESID 25 (K): HA 4.120 4.120 4.057 0.063 RESID 25 (K): CA 58.600 58.600 58.633 -0.033 RESID 25 (K): CB 32.000 32.000 31.991 0.009 RESID 25 (K): H 8.540 8.540 7.895 0.645 RESID 26 (K): HA 4.200 4.200 4.143 0.057 RESID 26 (K): CA 57.800 57.800 57.351 0.449 RESID 26 (K): CB 32.400 32.400 32.913 -0.513 RESID 26 (K): H 8.350 8.350 7.716 0.634 N HA C CA CB H RESID 3 (K): ----- -0.044 ----- -0.154 0.487 0.036 RESID 4 (L): ----- 0.233 ----- -0.304 0.691 -0.665 RESID 5 (F): ----- 0.260 ----- -1.020 -0.340 -0.391 RESID 6 (I): ----- 0.185 ----- -1.166 0.178 -0.803 RESID 7 (M): ----- 0.112 ----- -0.085 0.600 0.041 RESID 8 (I): ----- 0.168 ----- -0.172 0.893 0.367 RESID 9 (V): ----- -0.034 ----- 1.004 0.845 0.600 RESID 10 (G): ----- ----- ----- -0.232 ----- -0.153 RESID 11 (G): ----- ----- ----- -0.394 ----- -0.185 RESID 12 (L): ----- 0.223 ----- 0.413 0.727 0.548 RESID 13 (V): ----- -0.037 ----- 0.525 0.480 0.686 RESID 14 (G): ----- ----- ----- -0.133 ----- -0.408 RESID 15 (L): ----- 0.069 ----- 0.238 0.696 0.180 RESID 16 (R): ----- 0.007 ----- -0.359 -0.484 -0.057 RESID 17 (I): ----- -0.032 ----- 1.858 1.145 0.579 RESID 18 (V): ----- -0.087 ----- 0.816 0.631 -0.233 RESID 19 (F): ----- 0.264 ----- -0.254 -0.070 -0.446 RESID 20 (A): ----- 0.352 ----- 0.685 -0.622 0.458 RESID 21 (V): ----- 0.125 ----- 0.759 0.113 0.941 RESID 22 (L): ----- 0.192 ----- 0.304 0.109 0.623 RESID 23 (S): ----- 0.094 ----- 1.375 -0.249 0.219 RESID 24 (I): ----- 0.093 ----- 0.778 0.406 -0.193 RESID 25 (K): ----- 0.063 ----- -0.033 0.009 0.645 RESID 26 (K): ----- 0.057 ----- 0.449 -0.513 0.634 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 28 Average Difference: -0.133 +/- 0.115 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: 0.706 ppm Count: 25 Average Difference: -0.190 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 0.567 ppm Count: 22 Average Difference: -0.283 +/- 0.503 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 24 Average Difference: -0.126 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.189 0.021 RESID 2 (K): CA 58.800 58.800 58.503 0.297 RESID 2 (K): CB 33.100 33.100 32.582 0.518 RESID 3 (K): HA 4.090 4.090 4.117 -0.027 RESID 3 (K): CA 59.100 59.100 59.101 -0.001 RESID 3 (K): CB 32.700 32.700 32.168 0.532 RESID 3 (K): H 8.170 8.170 8.388 -0.218 RESID 4 (L): HA 4.290 4.290 4.102 0.188 RESID 4 (L): CA 57.400 57.400 57.633 -0.233 RESID 4 (L): CB 42.300 42.300 40.903 1.397 RESID 4 (L): H 7.210 7.210 7.944 -0.734 RESID 5 (F): HA 4.290 4.290 4.062 0.228 RESID 5 (F): CA 61.300 61.300 62.180 -0.880 RESID 5 (F): CB 38.900 38.900 39.103 -0.203 RESID 5 (F): H 7.670 7.670 7.614 0.056 RESID 6 (I): HA 3.720 3.720 3.481 0.239 RESID 6 (I): CA 64.400 64.400 65.473 -1.073 RESID 6 (I): CB 38.000 38.000 37.786 0.214 RESID 6 (I): H 7.790 7.790 8.538 -0.748 RESID 7 (M): HA 4.170 4.170 4.067 0.103 RESID 7 (M): CA 58.700 58.700 58.364 0.336 RESID 7 (M): CB 32.500 32.500 31.901 0.599 RESID 7 (M): H 7.800 7.800 7.829 -0.029 RESID 8 (I): HA 3.830 3.830 3.727 0.103 RESID 8 (I): CA 65.100 65.100 65.073 0.027 RESID 8 (I): CB 38.400 38.400 37.724 0.676 RESID 8 (I): H 8.190 8.190 7.986 0.204 RESID 9 (V): HA 3.640 3.640 3.698 -0.058 RESID 9 (V): CA 67.000 67.000 65.021 1.979 RESID 9 (V): CB 31.500 31.500 30.055 1.444 RESID 9 (V): H 8.350 8.350 8.043 0.307 RESID 10 (G): CA 46.900 46.900 47.354 -0.454 RESID 10 (G): H 8.370 8.370 8.444 -0.074 RESID 11 (G): CA 46.300 46.300 46.473 -0.173 RESID 11 (G): H 7.800 7.800 7.462 0.338 RESID 12 (L): HA 4.260 4.260 4.047 0.213 RESID 12 (L): CA 57.800 57.800 57.461 0.339 RESID 12 (L): CB 42.100 42.100 41.506 0.594 RESID 12 (L): H 8.070 8.070 7.380 0.690 RESID 13 (V): HA 3.700 3.700 3.651 0.049 RESID 13 (V): CA 66.700 66.700 66.105 0.595 RESID 13 (V): CB 31.900 31.900 31.436 0.465 RESID 13 (V): H 8.450 8.450 8.143 0.307 RESID 14 (G): CA 47.000 47.000 47.244 -0.244 RESID 14 (G): H 7.900 7.900 8.294 -0.394 RESID 15 (L): HA 4.120 4.120 4.101 0.019 RESID 15 (L): CA 57.700 57.700 57.292 0.408 RESID 15 (L): CB 42.000 42.000 41.208 0.792 RESID 15 (L): H 7.800 7.800 7.398 0.402 RESID 16 (R): HA 4.110 4.110 4.125 -0.015 RESID 16 (R): CA 59.200 59.200 59.315 -0.114 RESID 16 (R): CB 29.400 29.400 29.744 -0.344 RESID 16 (R): H 7.750 7.750 7.886 -0.136 RESID 17 (I): HA 3.870 3.870 3.887 -0.017 RESID 17 (I): CA 65.000 65.000 65.001 -0.001 RESID 17 (I): CB 37.900 37.900 37.939 -0.039 RESID 17 (I): H 7.910 7.910 7.623 0.287 RESID 18 (V): HA 3.560 3.560 3.633 -0.073 RESID 18 (V): CA 67.500 67.500 66.772 0.728 RESID 18 (V): CB 31.600 31.600 31.250 0.350 RESID 18 (V): H 8.030 8.030 8.246 -0.216 RESID 19 (F): HA 4.340 4.340 4.064 0.276 RESID 19 (F): CA 61.000 61.000 60.887 0.113 RESID 19 (F): CB 38.400 38.400 38.570 -0.170 RESID 19 (F): H 8.370 8.370 8.623 -0.253 RESID 20 (A): HA 4.150 4.150 3.721 0.429 RESID 20 (A): CA 55.900 55.900 55.256 0.644 RESID 20 (A): CB 17.400 17.400 17.904 -0.504 RESID 20 (A): H 8.190 8.190 7.544 0.646 RESID 21 (V): HA 3.630 3.630 3.630 0.000 RESID 21 (V): CA 67.300 67.300 66.678 0.622 RESID 21 (V): CB 31.700 31.700 31.506 0.194 RESID 21 (V): H 8.690 8.690 7.769 0.921 RESID 22 (L): HA 4.050 4.050 3.814 0.236 RESID 22 (L): CA 58.400 58.400 58.372 0.028 RESID 22 (L): CB 41.700 41.700 41.562 0.138 RESID 22 (L): H 8.910 8.910 8.336 0.574 RESID 23 (S): HA 4.130 4.130 4.039 0.091 RESID 23 (S): CA 62.500 62.500 61.347 1.153 RESID 23 (S): CB 62.700 62.700 62.926 -0.226 RESID 23 (S): H 8.070 8.070 8.011 0.059 RESID 24 (I): HA 3.830 3.830 3.731 0.099 RESID 24 (I): CA 64.900 64.900 64.138 0.762 RESID 24 (I): CB 38.300 38.300 37.895 0.405 RESID 24 (I): H 8.100 8.100 8.214 -0.114 RESID 25 (K): HA 4.120 4.120 4.039 0.081 RESID 25 (K): CA 58.600 58.600 58.710 -0.110 RESID 25 (K): CB 32.000 32.000 31.958 0.042 RESID 25 (K): H 8.540 8.540 8.063 0.477 RESID 26 (K): HA 4.200 4.200 4.190 0.010 RESID 26 (K): CA 57.800 57.800 57.222 0.578 RESID 26 (K): CB 32.400 32.400 33.346 -0.946 RESID 26 (K): H 8.350 8.350 7.668 0.682 N HA C CA CB H RESID 3 (K): ----- -0.027 ----- -0.001 0.532 -0.218 RESID 4 (L): ----- 0.188 ----- -0.233 1.397 -0.734 RESID 5 (F): ----- 0.228 ----- -0.880 -0.203 0.056 RESID 6 (I): ----- 0.239 ----- -1.073 0.214 -0.748 RESID 7 (M): ----- 0.103 ----- 0.336 0.599 -0.029 RESID 8 (I): ----- 0.103 ----- 0.027 0.676 0.204 RESID 9 (V): ----- -0.058 ----- 1.979 1.444 0.307 RESID 10 (G): ----- ----- ----- -0.454 ----- -0.074 RESID 11 (G): ----- ----- ----- -0.173 ----- 0.338 RESID 12 (L): ----- 0.213 ----- 0.339 0.594 0.690 RESID 13 (V): ----- 0.049 ----- 0.595 0.465 0.307 RESID 14 (G): ----- ----- ----- -0.244 ----- -0.394 RESID 15 (L): ----- 0.019 ----- 0.408 0.792 0.402 RESID 16 (R): ----- -0.015 ----- -0.114 -0.344 -0.136 RESID 17 (I): ----- -0.017 ----- -0.001 -0.039 0.287 RESID 18 (V): ----- -0.073 ----- 0.728 0.350 -0.216 RESID 19 (F): ----- 0.276 ----- 0.113 -0.170 -0.253 RESID 20 (A): ----- 0.429 ----- 0.644 -0.504 0.646 RESID 21 (V): ----- 0.000 ----- 0.622 0.194 0.921 RESID 22 (L): ----- 0.236 ----- 0.028 0.138 0.574 RESID 23 (S): ----- 0.091 ----- 1.153 -0.226 0.059 RESID 24 (I): ----- 0.099 ----- 0.762 0.405 -0.114 RESID 25 (K): ----- 0.081 ----- -0.110 0.042 0.477 RESID 26 (K): ----- 0.010 ----- 0.578 -0.946 0.682 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 28 Average Difference: -0.125 +/- 0.124 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: 0.652 ppm Count: 25 Average Difference: -0.213 +/- 0.629 ppm DATA CS_STAT_INFO CB RMS: 0.617 ppm Count: 22 Average Difference: -0.269 +/- 0.569 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 24 Average Difference: -0.126 +/- 0.439 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.107 0.103 RESID 2 (K): CA 58.800 58.800 58.624 0.176 RESID 2 (K): CB 33.100 33.100 32.477 0.623 RESID 3 (K): HA 4.090 4.090 4.088 0.002 RESID 3 (K): CA 59.100 59.100 59.210 -0.110 RESID 3 (K): CB 32.700 32.700 32.104 0.596 RESID 3 (K): H 8.170 8.170 8.124 0.046 RESID 4 (L): HA 4.290 4.290 4.001 0.289 RESID 4 (L): CA 57.400 57.400 57.824 -0.424 RESID 4 (L): CB 42.300 42.300 41.742 0.558 RESID 4 (L): H 7.210 7.210 7.642 -0.432 RESID 5 (F): HA 4.290 4.290 4.049 0.241 RESID 5 (F): CA 61.300 61.300 62.170 -0.870 RESID 5 (F): CB 38.900 38.900 39.161 -0.261 RESID 5 (F): H 7.670 7.670 7.584 0.086 RESID 6 (I): HA 3.720 3.720 3.575 0.145 RESID 6 (I): CA 64.400 64.400 65.528 -1.127 RESID 6 (I): CB 38.000 38.000 37.860 0.140 RESID 6 (I): H 7.790 7.790 8.357 -0.567 RESID 7 (M): HA 4.170 4.170 4.009 0.161 RESID 7 (M): CA 58.700 58.700 59.387 -0.687 RESID 7 (M): CB 32.500 32.500 32.402 0.098 RESID 7 (M): H 7.800 7.800 7.775 0.025 RESID 8 (I): HA 3.830 3.830 3.728 0.102 RESID 8 (I): CA 65.100 65.100 64.756 0.344 RESID 8 (I): CB 38.400 38.400 37.698 0.702 RESID 8 (I): H 8.190 8.190 7.674 0.516 RESID 9 (V): HA 3.640 3.640 3.787 -0.147 RESID 9 (V): CA 67.000 67.000 64.993 2.007 RESID 9 (V): CB 31.500 31.500 30.092 1.408 RESID 9 (V): H 8.350 8.350 7.827 0.523 RESID 10 (G): CA 46.900 46.900 47.354 -0.454 RESID 10 (G): H 8.370 8.370 8.538 -0.168 RESID 11 (G): CA 46.300 46.300 46.473 -0.173 RESID 11 (G): H 7.800 7.800 7.485 0.315 RESID 12 (L): HA 4.260 4.260 4.124 0.136 RESID 12 (L): CA 57.800 57.800 57.285 0.515 RESID 12 (L): CB 42.100 42.100 41.519 0.581 RESID 12 (L): H 8.070 8.070 7.598 0.472 RESID 13 (V): HA 3.700 3.700 3.764 -0.064 RESID 13 (V): CA 66.700 66.700 65.857 0.843 RESID 13 (V): CB 31.900 31.900 30.649 1.250 RESID 13 (V): H 8.450 8.450 8.439 0.011 RESID 14 (G): CA 47.000 47.000 47.335 -0.335 RESID 14 (G): H 7.900 7.900 8.037 -0.137 RESID 15 (L): HA 4.120 4.120 4.119 0.001 RESID 15 (L): CA 57.700 57.700 57.625 0.075 RESID 15 (L): CB 42.000 42.000 41.254 0.746 RESID 15 (L): H 7.800 7.800 7.600 0.200 RESID 16 (R): HA 4.110 4.110 4.144 -0.034 RESID 16 (R): CA 59.200 59.200 59.171 0.029 RESID 16 (R): CB 29.400 29.400 29.420 -0.020 RESID 16 (R): H 7.750 7.750 7.704 0.046 RESID 17 (I): HA 3.870 3.870 3.860 0.010 RESID 17 (I): CA 65.000 65.000 65.105 -0.105 RESID 17 (I): CB 37.900 37.900 37.742 0.158 RESID 17 (I): H 7.910 7.910 7.403 0.507 RESID 18 (V): HA 3.560 3.560 3.597 -0.037 RESID 18 (V): CA 67.500 67.500 67.077 0.423 RESID 18 (V): CB 31.600 31.600 31.269 0.331 RESID 18 (V): H 8.030 8.030 8.342 -0.312 RESID 19 (F): HA 4.340 4.340 4.068 0.272 RESID 19 (F): CA 61.000 61.000 61.648 -0.648 RESID 19 (F): CB 38.400 38.400 38.489 -0.089 RESID 19 (F): H 8.370 8.370 8.336 0.034 RESID 20 (A): HA 4.150 4.150 4.054 0.096 RESID 20 (A): CA 55.900 55.900 55.430 0.470 RESID 20 (A): CB 17.400 17.400 18.109 -0.709 RESID 20 (A): H 8.190 8.190 8.067 0.123 RESID 21 (V): HA 3.630 3.630 3.555 0.075 RESID 21 (V): CA 67.300 67.300 66.712 0.588 RESID 21 (V): CB 31.700 31.700 31.668 0.032 RESID 21 (V): H 8.690 8.690 8.109 0.581 RESID 22 (L): HA 4.050 4.050 3.839 0.211 RESID 22 (L): CA 58.400 58.400 58.143 0.257 RESID 22 (L): CB 41.700 41.700 41.648 0.052 RESID 22 (L): H 8.910 8.910 8.387 0.523 RESID 23 (S): HA 4.130 4.130 4.234 -0.104 RESID 23 (S): CA 62.500 62.500 62.138 0.362 RESID 23 (S): CB 62.700 62.700 63.123 -0.423 RESID 23 (S): H 8.070 8.070 8.165 -0.095 RESID 24 (I): HA 3.830 3.830 3.817 0.013 RESID 24 (I): CA 64.900 64.900 63.958 0.943 RESID 24 (I): CB 38.300 38.300 37.964 0.336 RESID 24 (I): H 8.100 8.100 8.362 -0.262 RESID 25 (K): HA 4.120 4.120 4.068 0.052 RESID 25 (K): CA 58.600 58.600 58.568 0.032 RESID 25 (K): CB 32.000 32.000 32.051 -0.051 RESID 25 (K): H 8.540 8.540 8.066 0.474 RESID 26 (K): HA 4.200 4.200 4.218 -0.018 RESID 26 (K): CA 57.800 57.800 56.818 0.982 RESID 26 (K): CB 32.400 32.400 32.932 -0.532 RESID 26 (K): H 8.350 8.350 7.676 0.674 N HA C CA CB H RESID 3 (K): ----- 0.002 ----- -0.110 0.596 0.046 RESID 4 (L): ----- 0.289 ----- -0.424 0.558 -0.432 RESID 5 (F): ----- 0.241 ----- -0.870 -0.261 0.086 RESID 6 (I): ----- 0.145 ----- -1.127 0.140 -0.567 RESID 7 (M): ----- 0.161 ----- -0.687 0.098 0.025 RESID 8 (I): ----- 0.102 ----- 0.344 0.702 0.516 RESID 9 (V): ----- -0.147 ----- 2.007 1.408 0.523 RESID 10 (G): ----- ----- ----- -0.454 ----- -0.168 RESID 11 (G): ----- ----- ----- -0.173 ----- 0.315 RESID 12 (L): ----- 0.136 ----- 0.515 0.581 0.472 RESID 13 (V): ----- -0.064 ----- 0.843 1.250 0.011 RESID 14 (G): ----- ----- ----- -0.335 ----- -0.137 RESID 15 (L): ----- 0.001 ----- 0.075 0.746 0.200 RESID 16 (R): ----- -0.034 ----- 0.029 -0.020 0.046 RESID 17 (I): ----- 0.010 ----- -0.105 0.158 0.507 RESID 18 (V): ----- -0.037 ----- 0.423 0.331 -0.312 RESID 19 (F): ----- 0.272 ----- -0.648 -0.089 0.034 RESID 20 (A): ----- 0.096 ----- 0.470 -0.709 0.123 RESID 21 (V): ----- 0.075 ----- 0.588 0.032 0.581 RESID 22 (L): ----- 0.211 ----- 0.257 0.052 0.523 RESID 23 (S): ----- -0.104 ----- 0.362 -0.423 -0.095 RESID 24 (I): ----- 0.013 ----- 0.943 0.336 -0.262 RESID 25 (K): ----- 0.052 ----- 0.032 -0.051 0.474 RESID 26 (K): ----- -0.018 ----- 0.982 -0.532 0.674 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 28 Average Difference: -0.101 +/- 0.125 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: 0.676 ppm Count: 25 Average Difference: -0.124 +/- 0.678 ppm DATA CS_STAT_INFO CB RMS: 0.577 ppm Count: 22 Average Difference: -0.251 +/- 0.531 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 24 Average Difference: -0.133 +/- 0.348 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.101 0.109 RESID 2 (K): CA 58.800 58.800 58.791 0.009 RESID 2 (K): CB 33.100 33.100 32.302 0.798 RESID 3 (K): HA 4.090 4.090 4.121 -0.031 RESID 3 (K): CA 59.100 59.100 59.026 0.074 RESID 3 (K): CB 32.700 32.700 32.121 0.579 RESID 3 (K): H 8.170 8.170 8.171 -0.002 RESID 4 (L): HA 4.290 4.290 4.023 0.267 RESID 4 (L): CA 57.400 57.400 57.530 -0.130 RESID 4 (L): CB 42.300 42.300 41.738 0.562 RESID 4 (L): H 7.210 7.210 7.761 -0.551 RESID 5 (F): HA 4.290 4.290 4.097 0.193 RESID 5 (F): CA 61.300 61.300 61.824 -0.524 RESID 5 (F): CB 38.900 38.900 39.253 -0.353 RESID 5 (F): H 7.670 7.670 7.472 0.198 RESID 6 (I): HA 3.720 3.720 3.406 0.314 RESID 6 (I): CA 64.400 64.400 65.455 -1.055 RESID 6 (I): CB 38.000 38.000 37.752 0.248 RESID 6 (I): H 7.790 7.790 8.720 -0.930 RESID 7 (M): HA 4.170 4.170 4.034 0.136 RESID 7 (M): CA 58.700 58.700 58.896 -0.196 RESID 7 (M): CB 32.500 32.500 32.015 0.485 RESID 7 (M): H 7.800 7.800 7.614 0.186 RESID 8 (I): HA 3.830 3.830 3.688 0.142 RESID 8 (I): CA 65.100 65.100 65.215 -0.115 RESID 8 (I): CB 38.400 38.400 37.551 0.849 RESID 8 (I): H 8.190 8.190 7.828 0.362 RESID 9 (V): HA 3.640 3.640 3.669 -0.029 RESID 9 (V): CA 67.000 67.000 65.477 1.523 RESID 9 (V): CB 31.500 31.500 29.992 1.508 RESID 9 (V): H 8.350 8.350 8.020 0.330 RESID 10 (G): CA 46.900 46.900 47.403 -0.503 RESID 10 (G): H 8.370 8.370 8.404 -0.034 RESID 11 (G): CA 46.300 46.300 46.843 -0.543 RESID 11 (G): H 7.800 7.800 7.990 -0.190 RESID 12 (L): HA 4.260 4.260 4.008 0.252 RESID 12 (L): CA 57.800 57.800 57.363 0.437 RESID 12 (L): CB 42.100 42.100 41.410 0.689 RESID 12 (L): H 8.070 8.070 7.437 0.633 RESID 13 (V): HA 3.700 3.700 3.617 0.083 RESID 13 (V): CA 66.700 66.700 66.118 0.582 RESID 13 (V): CB 31.900 31.900 31.567 0.333 RESID 13 (V): H 8.450 8.450 7.811 0.639 RESID 14 (G): CA 47.000 47.000 47.102 -0.102 RESID 14 (G): H 7.900 7.900 8.508 -0.608 RESID 15 (L): HA 4.120 4.120 4.036 0.084 RESID 15 (L): CA 57.700 57.700 57.639 0.061 RESID 15 (L): CB 42.000 42.000 41.368 0.632 RESID 15 (L): H 7.800 7.800 7.938 -0.138 RESID 16 (R): HA 4.110 4.110 4.115 -0.005 RESID 16 (R): CA 59.200 59.200 59.393 -0.193 RESID 16 (R): CB 29.400 29.400 29.919 -0.519 RESID 16 (R): H 7.750 7.750 7.813 -0.063 RESID 17 (I): HA 3.870 3.870 3.901 -0.031 RESID 17 (I): CA 65.000 65.000 62.957 2.043 RESID 17 (I): CB 37.900 37.900 36.913 0.987 RESID 17 (I): H 7.910 7.910 7.501 0.409 RESID 18 (V): HA 3.560 3.560 3.651 -0.091 RESID 18 (V): CA 67.500 67.500 66.983 0.517 RESID 18 (V): CB 31.600 31.600 31.310 0.290 RESID 18 (V): H 8.030 8.030 8.161 -0.131 RESID 19 (F): HA 4.340 4.340 4.093 0.247 RESID 19 (F): CA 61.000 61.000 60.885 0.115 RESID 19 (F): CB 38.400 38.400 38.553 -0.152 RESID 19 (F): H 8.370 8.370 8.846 -0.476 RESID 20 (A): HA 4.150 4.150 3.765 0.385 RESID 20 (A): CA 55.900 55.900 55.235 0.665 RESID 20 (A): CB 17.400 17.400 17.989 -0.590 RESID 20 (A): H 8.190 8.190 7.661 0.529 RESID 21 (V): HA 3.630 3.630 3.646 -0.016 RESID 21 (V): CA 67.300 67.300 66.406 0.894 RESID 21 (V): CB 31.700 31.700 31.043 0.657 RESID 21 (V): H 8.690 8.690 7.662 1.028 RESID 22 (L): HA 4.050 4.050 3.864 0.186 RESID 22 (L): CA 58.400 58.400 58.346 0.054 RESID 22 (L): CB 41.700 41.700 41.587 0.112 RESID 22 (L): H 8.910 8.910 8.490 0.420 RESID 23 (S): HA 4.130 4.130 4.056 0.074 RESID 23 (S): CA 62.500 62.500 61.176 1.323 RESID 23 (S): CB 62.700 62.700 62.889 -0.189 RESID 23 (S): H 8.070 8.070 8.015 0.055 RESID 24 (I): HA 3.830 3.830 3.732 0.098 RESID 24 (I): CA 64.900 64.900 64.172 0.728 RESID 24 (I): CB 38.300 38.300 37.921 0.379 RESID 24 (I): H 8.100 8.100 8.204 -0.104 RESID 25 (K): HA 4.120 4.120 4.036 0.084 RESID 25 (K): CA 58.600 58.600 58.971 -0.371 RESID 25 (K): CB 32.000 32.000 32.031 -0.031 RESID 25 (K): H 8.540 8.540 8.092 0.448 RESID 26 (K): HA 4.200 4.200 4.192 0.008 RESID 26 (K): CA 57.800 57.800 57.082 0.718 RESID 26 (K): CB 32.400 32.400 33.272 -0.871 RESID 26 (K): H 8.350 8.350 7.762 0.588 N HA C CA CB H RESID 3 (K): ----- -0.031 ----- 0.074 0.579 -0.002 RESID 4 (L): ----- 0.267 ----- -0.130 0.562 -0.551 RESID 5 (F): ----- 0.193 ----- -0.524 -0.353 0.198 RESID 6 (I): ----- 0.314 ----- -1.055 0.248 -0.930 RESID 7 (M): ----- 0.136 ----- -0.196 0.485 0.186 RESID 8 (I): ----- 0.142 ----- -0.115 0.849 0.362 RESID 9 (V): ----- -0.029 ----- 1.523 1.508 0.330 RESID 10 (G): ----- ----- ----- -0.503 ----- -0.034 RESID 11 (G): ----- ----- ----- -0.543 ----- -0.190 RESID 12 (L): ----- 0.252 ----- 0.437 0.689 0.633 RESID 13 (V): ----- 0.083 ----- 0.582 0.333 0.639 RESID 14 (G): ----- ----- ----- -0.102 ----- -0.608 RESID 15 (L): ----- 0.084 ----- 0.061 0.632 -0.138 RESID 16 (R): ----- -0.005 ----- -0.193 -0.519 -0.063 RESID 17 (I): ----- -0.031 ----- 2.043 0.987 0.409 RESID 18 (V): ----- -0.091 ----- 0.517 0.290 -0.131 RESID 19 (F): ----- 0.247 ----- 0.115 -0.152 -0.476 RESID 20 (A): ----- 0.385 ----- 0.665 -0.590 0.529 RESID 21 (V): ----- -0.016 ----- 0.894 0.657 1.028 RESID 22 (L): ----- 0.186 ----- 0.054 0.112 0.420 RESID 23 (S): ----- 0.074 ----- 1.323 -0.189 0.055 RESID 24 (I): ----- 0.098 ----- 0.728 0.379 -0.104 RESID 25 (K): ----- 0.084 ----- -0.371 -0.031 0.448 RESID 26 (K): ----- 0.008 ----- 0.718 -0.871 0.588 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: 28 Average Difference: -0.145 +/- 0.131 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: 0.736 ppm Count: 25 Average Difference: -0.240 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 0.631 ppm Count: 22 Average Difference: -0.291 +/- 0.574 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 24 Average Difference: -0.108 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.063 0.147 RESID 2 (K): CA 58.800 58.800 58.470 0.330 RESID 2 (K): CB 33.100 33.100 32.060 1.040 RESID 3 (K): HA 4.090 4.090 4.100 -0.010 RESID 3 (K): CA 59.100 59.100 58.910 0.190 RESID 3 (K): CB 32.700 32.700 31.982 0.718 RESID 3 (K): H 8.170 8.170 8.145 0.025 RESID 4 (L): HA 4.290 4.290 4.009 0.281 RESID 4 (L): CA 57.400 57.400 57.601 -0.201 RESID 4 (L): CB 42.300 42.300 41.646 0.654 RESID 4 (L): H 7.210 7.210 7.753 -0.543 RESID 5 (F): HA 4.290 4.290 4.086 0.204 RESID 5 (F): CA 61.300 61.300 61.959 -0.659 RESID 5 (F): CB 38.900 38.900 39.219 -0.319 RESID 5 (F): H 7.670 7.670 7.473 0.197 RESID 6 (I): HA 3.720 3.720 3.436 0.284 RESID 6 (I): CA 64.400 64.400 65.525 -1.125 RESID 6 (I): CB 38.000 38.000 37.790 0.210 RESID 6 (I): H 7.790 7.790 8.458 -0.668 RESID 7 (M): HA 4.170 4.170 4.040 0.130 RESID 7 (M): CA 58.700 58.700 58.635 0.065 RESID 7 (M): CB 32.500 32.500 32.087 0.413 RESID 7 (M): H 7.800 7.800 7.896 -0.096 RESID 8 (I): HA 3.830 3.830 3.787 0.043 RESID 8 (I): CA 65.100 65.100 64.785 0.314 RESID 8 (I): CB 38.400 38.400 37.971 0.429 RESID 8 (I): H 8.190 8.190 7.789 0.401 RESID 9 (V): HA 3.640 3.640 3.717 -0.077 RESID 9 (V): CA 67.000 67.000 64.983 2.017 RESID 9 (V): CB 31.500 31.500 29.929 1.571 RESID 9 (V): H 8.350 8.350 8.199 0.151 RESID 10 (G): CA 46.900 46.900 47.218 -0.318 RESID 10 (G): H 8.370 8.370 8.525 -0.155 RESID 11 (G): CA 46.300 46.300 46.529 -0.229 RESID 11 (G): H 7.800 7.800 7.469 0.331 RESID 12 (L): HA 4.260 4.260 4.077 0.183 RESID 12 (L): CA 57.800 57.800 57.345 0.455 RESID 12 (L): CB 42.100 42.100 41.573 0.527 RESID 12 (L): H 8.070 8.070 7.537 0.533 RESID 13 (V): HA 3.700 3.700 3.641 0.059 RESID 13 (V): CA 66.700 66.700 66.142 0.558 RESID 13 (V): CB 31.900 31.900 31.466 0.434 RESID 13 (V): H 8.450 8.450 8.376 0.074 RESID 14 (G): CA 47.000 47.000 47.094 -0.094 RESID 14 (G): H 7.900 7.900 7.826 0.074 RESID 15 (L): HA 4.120 4.120 4.016 0.104 RESID 15 (L): CA 57.700 57.700 57.883 -0.183 RESID 15 (L): CB 42.000 42.000 41.251 0.749 RESID 15 (L): H 7.800 7.800 7.895 -0.095 RESID 16 (R): HA 4.110 4.110 4.073 0.037 RESID 16 (R): CA 59.200 59.200 59.622 -0.422 RESID 16 (R): CB 29.400 29.400 29.885 -0.485 RESID 16 (R): H 7.750 7.750 7.867 -0.117 RESID 17 (I): HA 3.870 3.870 3.778 0.092 RESID 17 (I): CA 65.000 65.000 64.874 0.127 RESID 17 (I): CB 37.900 37.900 37.932 -0.032 RESID 17 (I): H 7.910 7.910 7.515 0.395 RESID 18 (V): HA 3.560 3.560 3.607 -0.047 RESID 18 (V): CA 67.500 67.500 66.845 0.655 RESID 18 (V): CB 31.600 31.600 31.209 0.391 RESID 18 (V): H 8.030 8.030 8.170 -0.140 RESID 19 (F): HA 4.340 4.340 4.054 0.286 RESID 19 (F): CA 61.000 61.000 61.728 -0.728 RESID 19 (F): CB 38.400 38.400 38.447 -0.047 RESID 19 (F): H 8.370 8.370 8.685 -0.315 RESID 20 (A): HA 4.150 4.150 4.044 0.106 RESID 20 (A): CA 55.900 55.900 55.460 0.440 RESID 20 (A): CB 17.400 17.400 18.061 -0.661 RESID 20 (A): H 8.190 8.190 7.764 0.426 RESID 21 (V): HA 3.630 3.630 3.563 0.067 RESID 21 (V): CA 67.300 67.300 66.592 0.708 RESID 21 (V): CB 31.700 31.700 31.673 0.027 RESID 21 (V): H 8.690 8.690 7.589 1.101 RESID 22 (L): HA 4.050 4.050 3.857 0.193 RESID 22 (L): CA 58.400 58.400 58.106 0.294 RESID 22 (L): CB 41.700 41.700 41.420 0.279 RESID 22 (L): H 8.910 8.910 8.491 0.419 RESID 23 (S): HA 4.130 4.130 4.236 -0.106 RESID 23 (S): CA 62.500 62.500 61.350 1.149 RESID 23 (S): CB 62.700 62.700 63.307 -0.607 RESID 23 (S): H 8.070 8.070 8.196 -0.126 RESID 24 (I): HA 3.830 3.830 3.818 0.012 RESID 24 (I): CA 64.900 64.900 64.098 0.802 RESID 24 (I): CB 38.300 38.300 37.963 0.337 RESID 24 (I): H 8.100 8.100 8.374 -0.274 RESID 25 (K): HA 4.120 4.120 4.054 0.066 RESID 25 (K): CA 58.600 58.600 58.843 -0.243 RESID 25 (K): CB 32.000 32.000 31.982 0.018 RESID 25 (K): H 8.540 8.540 8.116 0.424 RESID 26 (K): HA 4.200 4.200 4.207 -0.007 RESID 26 (K): CA 57.800 57.800 57.112 0.688 RESID 26 (K): CB 32.400 32.400 33.213 -0.813 RESID 26 (K): H 8.350 8.350 7.759 0.591 N HA C CA CB H RESID 3 (K): ----- -0.010 ----- 0.190 0.718 0.025 RESID 4 (L): ----- 0.281 ----- -0.201 0.654 -0.543 RESID 5 (F): ----- 0.204 ----- -0.659 -0.319 0.197 RESID 6 (I): ----- 0.284 ----- -1.125 0.210 -0.668 RESID 7 (M): ----- 0.130 ----- 0.065 0.413 -0.096 RESID 8 (I): ----- 0.043 ----- 0.314 0.429 0.401 RESID 9 (V): ----- -0.077 ----- 2.017 1.571 0.151 RESID 10 (G): ----- ----- ----- -0.318 ----- -0.155 RESID 11 (G): ----- ----- ----- -0.229 ----- 0.331 RESID 12 (L): ----- 0.183 ----- 0.455 0.527 0.533 RESID 13 (V): ----- 0.059 ----- 0.558 0.434 0.074 RESID 14 (G): ----- ----- ----- -0.094 ----- 0.074 RESID 15 (L): ----- 0.104 ----- -0.183 0.749 -0.095 RESID 16 (R): ----- 0.037 ----- -0.422 -0.485 -0.117 RESID 17 (I): ----- 0.092 ----- 0.127 -0.032 0.395 RESID 18 (V): ----- -0.047 ----- 0.655 0.391 -0.140 RESID 19 (F): ----- 0.286 ----- -0.728 -0.047 -0.315 RESID 20 (A): ----- 0.106 ----- 0.440 -0.661 0.426 RESID 21 (V): ----- 0.067 ----- 0.708 0.027 1.101 RESID 22 (L): ----- 0.193 ----- 0.294 0.279 0.419 RESID 23 (S): ----- -0.106 ----- 1.149 -0.607 -0.126 RESID 24 (I): ----- 0.012 ----- 0.802 0.337 -0.274 RESID 25 (K): ----- 0.066 ----- -0.243 0.018 0.424 RESID 26 (K): ----- -0.007 ----- 0.688 -0.813 0.591 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 28 Average Difference: -0.118 +/- 0.112 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: 0.669 ppm Count: 25 Average Difference: -0.184 +/- 0.657 ppm DATA CS_STAT_INFO CB RMS: 0.606 ppm Count: 22 Average Difference: -0.220 +/- 0.578 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 24 Average Difference: -0.109 +/- 0.396 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.210 4.210 4.065 0.145 RESID 2 (K): CA 58.800 58.800 59.116 -0.316 RESID 2 (K): CB 33.100 33.100 32.118 0.982 RESID 3 (K): HA 4.090 4.090 4.090 -0.000 RESID 3 (K): CA 59.100 59.100 58.897 0.203 RESID 3 (K): CB 32.700 32.700 31.794 0.906 RESID 3 (K): H 8.170 8.170 8.236 -0.066 RESID 4 (L): HA 4.290 4.290 4.130 0.160 RESID 4 (L): CA 57.400 57.400 57.362 0.038 RESID 4 (L): CB 42.300 42.300 41.017 1.283 RESID 4 (L): H 7.210 7.210 7.818 -0.608 RESID 5 (F): HA 4.290 4.290 4.070 0.220 RESID 5 (F): CA 61.300 61.300 62.281 -0.981 RESID 5 (F): CB 38.900 38.900 39.150 -0.250 RESID 5 (F): H 7.670 7.670 7.444 0.226 RESID 6 (I): HA 3.720 3.720 3.608 0.112 RESID 6 (I): CA 64.400 64.400 65.472 -1.072 RESID 6 (I): CB 38.000 38.000 37.844 0.156 RESID 6 (I): H 7.790 7.790 8.449 -0.659 RESID 7 (M): HA 4.170 4.170 4.099 0.071 RESID 7 (M): CA 58.700 58.700 58.047 0.653 RESID 7 (M): CB 32.500 32.500 31.778 0.722 RESID 7 (M): H 7.800 7.800 7.478 0.322 RESID 8 (I): HA 3.830 3.830 3.745 0.085 RESID 8 (I): CA 65.100 65.100 64.862 0.238 RESID 8 (I): CB 38.400 38.400 37.723 0.677 RESID 8 (I): H 8.190 8.190 7.675 0.515 RESID 9 (V): HA 3.640 3.640 3.773 -0.133 RESID 9 (V): CA 67.000 67.000 64.823 2.177 RESID 9 (V): CB 31.500 31.500 30.024 1.476 RESID 9 (V): H 8.350 8.350 7.818 0.532 RESID 10 (G): CA 46.900 46.900 47.419 -0.519 RESID 10 (G): H 8.370 8.370 8.424 -0.054 RESID 11 (G): CA 46.300 46.300 46.303 -0.003 RESID 11 (G): H 7.800 7.800 7.425 0.375 RESID 12 (L): HA 4.260 4.260 4.152 0.108 RESID 12 (L): CA 57.800 57.800 57.350 0.450 RESID 12 (L): CB 42.100 42.100 41.547 0.553 RESID 12 (L): H 8.070 8.070 7.688 0.382 RESID 13 (V): HA 3.700 3.700 3.786 -0.086 RESID 13 (V): CA 66.700 66.700 66.092 0.608 RESID 13 (V): CB 31.900 31.900 30.685 1.215 RESID 13 (V): H 8.450 8.450 8.579 -0.129 RESID 14 (G): CA 47.000 47.000 47.096 -0.096 RESID 14 (G): H 7.900 7.900 7.733 0.167 RESID 15 (L): HA 4.120 4.120 4.066 0.054 RESID 15 (L): CA 57.700 57.700 57.637 0.063 RESID 15 (L): CB 42.000 42.000 41.384 0.616 RESID 15 (L): H 7.800 7.800 7.498 0.302 RESID 16 (R): HA 4.110 4.110 4.091 0.019 RESID 16 (R): CA 59.200 59.200 59.666 -0.466 RESID 16 (R): CB 29.400 29.400 30.033 -0.633 RESID 16 (R): H 7.750 7.750 7.679 0.071 RESID 17 (I): HA 3.870 3.870 3.770 0.100 RESID 17 (I): CA 65.000 65.000 65.068 -0.068 RESID 17 (I): CB 37.900 37.900 37.769 0.131 RESID 17 (I): H 7.910 7.910 7.326 0.584 RESID 18 (V): HA 3.560 3.560 3.641 -0.081 RESID 18 (V): CA 67.500 67.500 66.986 0.514 RESID 18 (V): CB 31.600 31.600 31.389 0.211 RESID 18 (V): H 8.030 8.030 8.388 -0.358 RESID 19 (F): HA 4.340 4.340 4.071 0.269 RESID 19 (F): CA 61.000 61.000 61.430 -0.430 RESID 19 (F): CB 38.400 38.400 38.723 -0.323 RESID 19 (F): H 8.370 8.370 8.725 -0.355 RESID 20 (A): HA 4.150 4.150 3.821 0.329 RESID 20 (A): CA 55.900 55.900 55.253 0.647 RESID 20 (A): CB 17.400 17.400 18.039 -0.639 RESID 20 (A): H 8.190 8.190 8.037 0.153 RESID 21 (V): HA 3.630 3.630 3.533 0.097 RESID 21 (V): CA 67.300 67.300 66.501 0.799 RESID 21 (V): CB 31.700 31.700 31.645 0.055 RESID 21 (V): H 8.690 8.690 7.949 0.741 RESID 22 (L): HA 4.050 4.050 3.841 0.209 RESID 22 (L): CA 58.400 58.400 58.084 0.316 RESID 22 (L): CB 41.700 41.700 41.695 0.005 RESID 22 (L): H 8.910 8.910 8.204 0.706 RESID 23 (S): HA 4.130 4.130 4.000 0.130 RESID 23 (S): CA 62.500 62.500 61.907 0.593 RESID 23 (S): CB 62.700 62.700 62.776 -0.076 RESID 23 (S): H 8.070 8.070 7.970 0.100 RESID 24 (I): HA 3.830 3.830 3.746 0.084 RESID 24 (I): CA 64.900 64.900 63.841 1.059 RESID 24 (I): CB 38.300 38.300 37.896 0.404 RESID 24 (I): H 8.100 8.100 8.302 -0.202 RESID 25 (K): HA 4.120 4.120 4.008 0.112 RESID 25 (K): CA 58.600 58.600 58.928 -0.328 RESID 25 (K): CB 32.000 32.000 32.125 -0.125 RESID 25 (K): H 8.540 8.540 7.836 0.704 RESID 26 (K): HA 4.200 4.200 4.120 0.080 RESID 26 (K): CA 57.800 57.800 57.839 -0.039 RESID 26 (K): CB 32.400 32.400 33.210 -0.810 RESID 26 (K): H 8.350 8.350 7.786 0.564 N HA C CA CB H RESID 3 (K): ----- -0.000 ----- 0.203 0.906 -0.066 RESID 4 (L): ----- 0.160 ----- 0.038 1.283 -0.608 RESID 5 (F): ----- 0.220 ----- -0.981 -0.250 0.226 RESID 6 (I): ----- 0.112 ----- -1.072 0.156 -0.659 RESID 7 (M): ----- 0.071 ----- 0.653 0.722 0.322 RESID 8 (I): ----- 0.085 ----- 0.238 0.677 0.515 RESID 9 (V): ----- -0.133 ----- 2.177 1.476 0.532 RESID 10 (G): ----- ----- ----- -0.519 ----- -0.054 RESID 11 (G): ----- ----- ----- -0.003 ----- 0.375 RESID 12 (L): ----- 0.108 ----- 0.450 0.553 0.382 RESID 13 (V): ----- -0.086 ----- 0.608 1.215 -0.129 RESID 14 (G): ----- ----- ----- -0.096 ----- 0.167 RESID 15 (L): ----- 0.054 ----- 0.063 0.616 0.302 RESID 16 (R): ----- 0.019 ----- -0.466 -0.633 0.071 RESID 17 (I): ----- 0.100 ----- -0.068 0.131 0.584 RESID 18 (V): ----- -0.081 ----- 0.514 0.211 -0.358 RESID 19 (F): ----- 0.269 ----- -0.430 -0.323 -0.355 RESID 20 (A): ----- 0.329 ----- 0.647 -0.639 0.153 RESID 21 (V): ----- 0.097 ----- 0.799 0.055 0.741 RESID 22 (L): ----- 0.209 ----- 0.316 0.005 0.706 RESID 23 (S): ----- 0.130 ----- 0.593 -0.076 0.100 RESID 24 (I): ----- 0.084 ----- 1.059 0.404 -0.202 RESID 25 (K): ----- 0.112 ----- -0.328 -0.125 0.704 RESID 26 (K): ----- 0.080 ----- -0.039 -0.810 0.564 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 28 Average Difference: -0.115 +/- 0.109 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: 0.685 ppm Count: 25 Average Difference: -0.162 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 0.696 ppm Count: 22 Average Difference: -0.297 +/- 0.644 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 24 Average Difference: -0.167 +/- 0.407 ppm