For BMRB entry 18822: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.018 -0.031 RESID 2 (I): CA 63.570 63.570 62.899 0.671 RESID 2 (I): H 8.372 8.372 8.424 -0.052 RESID 3 (G): N 107.813 107.813 105.531 2.282 RESID 3 (G): CA 46.820 46.820 44.940 1.880 RESID 3 (G): H 8.410 8.410 7.709 0.701 RESID 4 (M): N 120.990 120.990 122.314 -1.324 RESID 4 (M): HA 4.237 4.237 4.373 -0.136 RESID 4 (M): CA 57.960 57.960 57.367 0.592 RESID 4 (M): H 8.039 8.039 8.058 -0.019 RESID 5 (G): N 106.894 106.894 105.212 1.682 RESID 5 (G): CA 47.690 47.690 46.097 1.593 RESID 5 (G): H 8.199 8.199 8.564 -0.365 RESID 6 (V): N 115.379 115.379 118.803 -3.424 RESID 6 (V): HA 3.754 3.754 4.103 -0.349 RESID 6 (V): CA 66.470 66.470 64.813 1.657 RESID 6 (V): H 8.268 8.268 7.347 0.921 RESID 7 (T): N 115.692 115.692 116.607 -0.915 RESID 7 (T): HA 3.964 3.964 4.101 -0.137 RESID 7 (T): CA 68.370 68.370 65.383 2.986 RESID 7 (T): H 7.706 7.706 7.730 -0.024 RESID 8 (Y): N 120.854 120.854 120.954 -0.100 RESID 8 (Y): HA 4.209 4.209 4.300 -0.091 RESID 8 (Y): CA 61.670 61.670 60.785 0.884 RESID 8 (Y): H 8.100 8.100 7.851 0.249 RESID 9 (L): N 117.686 117.686 115.684 2.002 RESID 9 (L): HA 3.965 3.965 4.401 -0.436 RESID 9 (L): CA 58.090 58.090 54.775 3.315 RESID 9 (L): H 8.006 8.006 7.535 0.471 RESID 10 (A): N 121.286 121.286 123.121 -1.835 RESID 10 (A): HA 4.072 4.072 4.365 -0.293 RESID 10 (A): CA 55.460 55.460 55.098 0.362 RESID 10 (A): H 8.320 8.320 7.980 0.340 RESID 11 (L): N 119.311 119.311 118.940 0.371 RESID 11 (L): HA 4.053 4.053 4.197 -0.144 RESID 11 (L): CA 61.490 61.490 57.389 4.101 RESID 11 (L): H 8.158 8.158 7.556 0.602 RESID 12 (L): N 119.405 119.405 117.844 1.561 RESID 12 (L): HA 3.979 3.979 4.125 -0.146 RESID 12 (L): CA 58.090 58.090 56.275 1.815 RESID 12 (L): H 8.211 8.211 7.669 0.542 RESID 13 (A): N 120.690 120.690 119.010 1.680 RESID 13 (A): HA 3.996 3.996 4.340 -0.344 RESID 13 (A): CA 55.060 55.060 53.494 1.566 RESID 13 (A): H 8.353 8.353 7.646 0.707 RESID 14 (A): N 119.292 119.292 122.008 -2.716 RESID 14 (A): HA 4.007 4.007 4.046 -0.039 RESID 14 (A): CA 55.070 55.070 54.349 0.721 RESID 14 (A): H 8.140 8.140 7.692 0.448 RESID 15 (F): N 119.448 119.448 118.200 1.248 RESID 15 (F): HA 4.352 4.352 4.322 0.030 RESID 15 (F): CA 60.070 60.070 60.188 -0.118 RESID 15 (F): H 8.272 8.272 7.992 0.280 RESID 16 (K): N 116.153 116.153 120.889 -4.736 RESID 16 (K): HA 4.262 4.262 4.219 0.043 RESID 16 (K): CA 55.890 55.890 57.380 -1.490 RESID 16 (K): H 7.959 7.959 8.117 -0.158 RESID 17 (V): N 116.676 116.676 116.324 0.352 RESID 17 (V): HA 4.001 4.001 4.373 -0.372 RESID 17 (V): CA 63.540 63.540 61.012 2.528 RESID 17 (V): H 7.991 7.991 8.138 -0.147 RESID 18 (R): N 120.422 120.422 122.720 -2.298 RESID 18 (R): HA 4.414 4.414 4.305 0.109 RESID 18 (R): CA 58.030 58.030 58.855 -0.825 RESID 18 (R): H 8.075 8.075 8.047 0.028 RESID 19 (P): HA 4.370 4.370 4.585 -0.215 RESID 19 (P): CA 65.240 65.240 65.054 0.186 RESID 20 (T): N 111.614 111.614 115.409 -3.795 RESID 20 (T): HA 4.254 4.254 4.093 0.161 RESID 20 (T): CA 63.960 63.960 66.424 -2.464 RESID 20 (T): H 7.520 7.520 8.067 -0.547 RESID 21 (F): N 121.158 121.158 121.522 -0.364 RESID 21 (F): HA 4.381 4.381 4.236 0.145 RESID 21 (F): CA 59.890 59.890 60.823 -0.933 RESID 21 (F): H 8.065 8.065 7.684 0.381 RESID 22 (A): N 120.586 120.586 119.340 1.246 RESID 22 (A): HA 4.027 4.027 4.211 -0.184 RESID 22 (A): CA 54.630 54.630 54.010 0.621 RESID 22 (A): H 8.161 8.161 8.209 -0.048 RESID 23 (A): N 118.530 118.530 121.914 -3.384 RESID 23 (A): HA 4.036 4.036 4.213 -0.177 RESID 23 (A): CA 54.720 54.720 54.496 0.224 RESID 23 (A): H 7.955 7.955 8.435 -0.480 RESID 24 (G): N 103.400 103.400 104.713 -1.313 RESID 24 (G): CA 46.650 46.650 44.548 2.102 RESID 24 (G): H 7.990 7.990 7.760 0.230 RESID 25 (L): N 118.196 118.196 120.300 -2.104 RESID 25 (L): HA 4.154 4.154 4.294 -0.140 RESID 25 (L): CA 56.550 56.550 56.563 -0.013 RESID 25 (L): H 7.650 7.650 7.151 0.499 RESID 26 (L): N 116.901 116.901 117.310 -0.409 RESID 26 (L): HA 4.256 4.256 4.261 -0.005 RESID 26 (L): CA 55.730 55.730 54.994 0.736 RESID 26 (L): H 7.638 7.638 7.608 0.030 RESID 27 (L): N 117.617 117.617 120.319 -2.702 RESID 27 (L): HA 4.338 4.338 4.296 0.042 RESID 27 (L): CA 54.950 54.950 55.295 -0.345 RESID 27 (L): H 7.673 7.673 7.522 0.151 N HA C CA CB H RESID 3 (G): 2.282 ----- ----- 1.880 ----- 0.701 RESID 4 (M): -1.324 -0.136 ----- 0.592 ----- -0.019 RESID 5 (G): 1.682 ----- ----- 1.593 ----- -0.365 RESID 6 (V): -3.424 -0.349 ----- 1.657 ----- 0.921 RESID 7 (T): -0.915 -0.137 ----- 2.986 ----- -0.024 RESID 8 (Y): -0.100 -0.091 ----- 0.884 ----- 0.249 RESID 9 (L): 2.002 -0.436 ----- 3.315 ----- 0.471 RESID 10 (A): -1.835 -0.293 ----- 0.362 ----- 0.340 RESID 11 (L): 0.371 -0.144 ----- 4.101 ----- 0.602 RESID 12 (L): 1.561 -0.146 ----- 1.815 ----- 0.542 RESID 13 (A): 1.680 -0.344 ----- 1.566 ----- 0.707 RESID 14 (A): -2.716 -0.039 ----- 0.721 ----- 0.448 RESID 15 (F): 1.248 0.030 ----- -0.118 ----- 0.280 RESID 16 (K): -4.736 0.043 ----- -1.490 ----- -0.158 RESID 17 (V): 0.352 -0.372 ----- 2.528 ----- -0.147 RESID 18 (R): -2.298 0.109 ----- -0.825 ----- 0.028 RESID 19 (P): ----- -0.215 ----- 0.186 ----- ----- RESID 20 (T): -3.795 0.161 ----- -2.464 ----- -0.547 RESID 21 (F): -0.364 0.145 ----- -0.933 ----- 0.381 RESID 22 (A): 1.246 -0.184 ----- 0.621 ----- -0.048 RESID 23 (A): -3.384 -0.177 ----- 0.224 ----- -0.480 RESID 24 (G): -1.313 ----- ----- 2.102 ----- 0.230 RESID 25 (L): -2.104 -0.140 ----- -0.013 ----- 0.499 RESID 26 (L): -0.409 -0.005 ----- 0.736 ----- 0.030 RESID 27 (L): -2.702 0.042 ----- -0.345 ----- 0.151 DATA CS_STAT_INFO N RMS: 2.170 ppm Count: 24 Average Difference: 0.791 +/- 2.064 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 29 Average Difference: 0.136 +/- 0.199 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: 1.702 ppm Count: 26 Average Difference: -0.860 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 25 Average Difference: -0.190 +/- 0.380 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 3.957 0.030 RESID 2 (I): CA 63.570 63.570 62.974 0.596 RESID 2 (I): H 8.372 8.372 8.132 0.240 RESID 3 (G): N 107.813 107.813 105.520 2.293 RESID 3 (G): CA 46.820 46.820 44.960 1.860 RESID 3 (G): H 8.410 8.410 7.777 0.633 RESID 4 (M): N 120.990 120.990 122.031 -1.041 RESID 4 (M): HA 4.237 4.237 4.491 -0.254 RESID 4 (M): CA 57.960 57.960 56.547 1.413 RESID 4 (M): H 8.039 8.039 8.156 -0.117 RESID 5 (G): N 106.894 106.894 105.916 0.978 RESID 5 (G): CA 47.690 47.690 45.951 1.739 RESID 5 (G): H 8.199 8.199 8.372 -0.173 RESID 6 (V): N 115.379 115.379 119.808 -4.429 RESID 6 (V): HA 3.754 3.754 4.016 -0.262 RESID 6 (V): CA 66.470 66.470 64.042 2.428 RESID 6 (V): H 8.268 8.268 7.405 0.863 RESID 7 (T): N 115.692 115.692 115.712 -0.020 RESID 7 (T): HA 3.964 3.964 4.078 -0.114 RESID 7 (T): CA 68.370 68.370 65.884 2.486 RESID 7 (T): H 7.706 7.706 7.837 -0.131 RESID 8 (Y): N 120.854 120.854 121.315 -0.461 RESID 8 (Y): HA 4.209 4.209 4.327 -0.118 RESID 8 (Y): CA 61.670 61.670 60.893 0.777 RESID 8 (Y): H 8.100 8.100 7.819 0.281 RESID 9 (L): N 117.686 117.686 117.120 0.566 RESID 9 (L): HA 3.965 3.965 4.426 -0.461 RESID 9 (L): CA 58.090 58.090 55.195 2.895 RESID 9 (L): H 8.006 8.006 7.599 0.407 RESID 10 (A): N 121.286 121.286 123.105 -1.819 RESID 10 (A): HA 4.072 4.072 4.360 -0.288 RESID 10 (A): CA 55.460 55.460 55.100 0.360 RESID 10 (A): H 8.320 8.320 7.997 0.323 RESID 11 (L): N 119.311 119.311 119.089 0.222 RESID 11 (L): HA 4.053 4.053 4.345 -0.292 RESID 11 (L): CA 61.490 61.490 57.580 3.910 RESID 11 (L): H 8.158 8.158 7.468 0.690 RESID 12 (L): N 119.405 119.405 118.593 0.812 RESID 12 (L): HA 3.979 3.979 4.151 -0.172 RESID 12 (L): CA 58.090 58.090 56.089 2.002 RESID 12 (L): H 8.211 8.211 7.837 0.374 RESID 13 (A): N 120.690 120.690 121.640 -0.950 RESID 13 (A): HA 3.996 3.996 4.359 -0.363 RESID 13 (A): CA 55.060 55.060 53.520 1.540 RESID 13 (A): H 8.353 8.353 7.858 0.495 RESID 14 (A): N 119.292 119.292 121.996 -2.704 RESID 14 (A): HA 4.007 4.007 4.041 -0.034 RESID 14 (A): CA 55.070 55.070 54.341 0.729 RESID 14 (A): H 8.140 8.140 7.687 0.453 RESID 15 (F): N 119.448 119.448 118.199 1.249 RESID 15 (F): HA 4.352 4.352 4.312 0.040 RESID 15 (F): CA 60.070 60.070 60.147 -0.077 RESID 15 (F): H 8.272 8.272 7.977 0.295 RESID 16 (K): N 116.153 116.153 120.798 -4.645 RESID 16 (K): HA 4.262 4.262 4.276 -0.014 RESID 16 (K): CA 55.890 55.890 57.322 -1.432 RESID 16 (K): H 7.959 7.959 8.095 -0.136 RESID 17 (V): N 116.676 116.676 116.715 -0.039 RESID 17 (V): HA 4.001 4.001 4.274 -0.273 RESID 17 (V): CA 63.540 63.540 61.949 1.591 RESID 17 (V): H 7.991 7.991 8.118 -0.127 RESID 18 (R): N 120.422 120.422 123.035 -2.613 RESID 18 (R): HA 4.414 4.414 4.842 -0.428 RESID 18 (R): CA 58.030 58.030 52.888 5.143 RESID 18 (R): H 8.075 8.075 8.062 0.013 RESID 19 (P): HA 4.370 4.370 4.607 -0.237 RESID 19 (P): CA 65.240 65.240 64.240 1.000 RESID 20 (T): N 111.614 111.614 116.409 -4.795 RESID 20 (T): HA 4.254 4.254 3.971 0.283 RESID 20 (T): CA 63.960 63.960 66.692 -2.732 RESID 20 (T): H 7.520 7.520 8.172 -0.652 RESID 21 (F): N 121.158 121.158 121.383 -0.225 RESID 21 (F): HA 4.381 4.381 4.126 0.255 RESID 21 (F): CA 59.890 59.890 61.787 -1.897 RESID 21 (F): H 8.065 8.065 7.699 0.366 RESID 22 (A): N 120.586 120.586 120.005 0.581 RESID 22 (A): HA 4.027 4.027 4.176 -0.149 RESID 22 (A): CA 54.630 54.630 54.264 0.366 RESID 22 (A): H 8.161 8.161 7.717 0.444 RESID 23 (A): N 118.530 118.530 122.689 -4.159 RESID 23 (A): HA 4.036 4.036 4.170 -0.134 RESID 23 (A): CA 54.720 54.720 54.579 0.141 RESID 23 (A): H 7.955 7.955 8.445 -0.490 RESID 24 (G): N 103.400 103.400 105.338 -1.938 RESID 24 (G): CA 46.650 46.650 44.090 2.560 RESID 24 (G): H 7.990 7.990 7.796 0.194 RESID 25 (L): N 118.196 118.196 117.367 0.829 RESID 25 (L): HA 4.154 4.154 4.079 0.075 RESID 25 (L): CA 56.550 56.550 56.368 0.182 RESID 25 (L): H 7.650 7.650 7.030 0.620 RESID 26 (L): N 116.901 116.901 120.510 -3.609 RESID 26 (L): HA 4.256 4.256 4.154 0.102 RESID 26 (L): CA 55.730 55.730 55.801 -0.071 RESID 26 (L): H 7.638 7.638 7.650 -0.012 RESID 27 (L): N 117.617 117.617 123.992 -6.375 RESID 27 (L): HA 4.338 4.338 4.540 -0.202 RESID 27 (L): CA 54.950 54.950 54.258 0.692 RESID 27 (L): H 7.673 7.673 8.054 -0.381 N HA C CA CB H RESID 3 (G): 2.293 ----- ----- 1.860 ----- 0.633 RESID 4 (M): -1.041 -0.254 ----- 1.413 ----- -0.117 RESID 5 (G): 0.978 ----- ----- 1.739 ----- -0.173 RESID 6 (V): -4.429 -0.262 ----- 2.428 ----- 0.863 RESID 7 (T): -0.020 -0.114 ----- 2.486 ----- -0.131 RESID 8 (Y): -0.461 -0.118 ----- 0.777 ----- 0.281 RESID 9 (L): 0.566 -0.461 ----- 2.895 ----- 0.407 RESID 10 (A): -1.819 -0.288 ----- 0.360 ----- 0.323 RESID 11 (L): 0.222 -0.292 ----- 3.910 ----- 0.690 RESID 12 (L): 0.812 -0.172 ----- 2.002 ----- 0.374 RESID 13 (A): -0.950 -0.363 ----- 1.540 ----- 0.495 RESID 14 (A): -2.704 -0.034 ----- 0.729 ----- 0.453 RESID 15 (F): 1.249 0.040 ----- -0.077 ----- 0.295 RESID 16 (K): -4.645 -0.014 ----- -1.432 ----- -0.136 RESID 17 (V): -0.039 -0.273 ----- 1.591 ----- -0.127 RESID 18 (R): -2.613 -0.428 ----- 5.143 ----- 0.013 RESID 19 (P): ----- -0.237 ----- 1.000 ----- ----- RESID 20 (T): -4.795 0.283 ----- -2.732 ----- -0.652 RESID 21 (F): -0.225 0.255 ----- -1.897 ----- 0.366 RESID 22 (A): 0.581 -0.149 ----- 0.366 ----- 0.444 RESID 23 (A): -4.159 -0.134 ----- 0.141 ----- -0.490 RESID 24 (G): -1.938 ----- ----- 2.560 ----- 0.194 RESID 25 (L): 0.829 0.075 ----- 0.182 ----- 0.620 RESID 26 (L): -3.609 0.102 ----- -0.071 ----- -0.012 RESID 27 (L): -6.375 -0.202 ----- 0.692 ----- -0.381 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 24 Average Difference: 1.346 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 29 Average Difference: 0.147 +/- 0.217 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: 1.986 ppm Count: 26 Average Difference: -1.085 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 25 Average Difference: -0.179 +/- 0.385 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 3.979 0.008 RESID 2 (I): CA 63.570 63.570 62.913 0.657 RESID 2 (I): H 8.372 8.372 8.375 -0.003 RESID 3 (G): N 107.813 107.813 105.037 2.776 RESID 3 (G): CA 46.820 46.820 44.993 1.827 RESID 3 (G): H 8.410 8.410 7.689 0.721 RESID 4 (M): N 120.990 120.990 121.837 -0.847 RESID 4 (M): HA 4.237 4.237 4.453 -0.216 RESID 4 (M): CA 57.960 57.960 56.921 1.039 RESID 4 (M): H 8.039 8.039 8.148 -0.109 RESID 5 (G): N 106.894 106.894 105.871 1.023 RESID 5 (G): CA 47.690 47.690 45.955 1.735 RESID 5 (G): H 8.199 8.199 8.357 -0.158 RESID 6 (V): N 115.379 115.379 119.809 -4.430 RESID 6 (V): HA 3.754 3.754 4.012 -0.258 RESID 6 (V): CA 66.470 66.470 64.035 2.435 RESID 6 (V): H 8.268 8.268 7.400 0.868 RESID 7 (T): N 115.692 115.692 115.716 -0.024 RESID 7 (T): HA 3.964 3.964 4.046 -0.082 RESID 7 (T): CA 68.370 68.370 65.871 2.499 RESID 7 (T): H 7.706 7.706 7.825 -0.119 RESID 8 (Y): N 120.854 120.854 121.108 -0.254 RESID 8 (Y): HA 4.209 4.209 4.276 -0.067 RESID 8 (Y): CA 61.670 61.670 60.804 0.866 RESID 8 (Y): H 8.100 8.100 7.776 0.324 RESID 9 (L): N 117.686 117.686 116.015 1.671 RESID 9 (L): HA 3.965 3.965 4.412 -0.447 RESID 9 (L): CA 58.090 58.090 54.836 3.254 RESID 9 (L): H 8.006 8.006 7.531 0.475 RESID 10 (A): N 121.286 121.286 123.114 -1.828 RESID 10 (A): HA 4.072 4.072 4.364 -0.292 RESID 10 (A): CA 55.460 55.460 55.115 0.345 RESID 10 (A): H 8.320 8.320 7.978 0.342 RESID 11 (L): N 119.311 119.311 119.047 0.264 RESID 11 (L): HA 4.053 4.053 4.133 -0.080 RESID 11 (L): CA 61.490 61.490 57.448 4.042 RESID 11 (L): H 8.158 8.158 7.441 0.717 RESID 12 (L): N 119.405 119.405 118.271 1.134 RESID 12 (L): HA 3.979 3.979 4.195 -0.216 RESID 12 (L): CA 58.090 58.090 55.866 2.224 RESID 12 (L): H 8.211 8.211 7.726 0.485 RESID 13 (A): N 120.690 120.690 120.447 0.243 RESID 13 (A): HA 3.996 3.996 4.305 -0.309 RESID 13 (A): CA 55.060 55.060 53.817 1.243 RESID 13 (A): H 8.353 8.353 7.839 0.514 RESID 14 (A): N 119.292 119.292 122.928 -3.636 RESID 14 (A): HA 4.007 4.007 4.104 -0.097 RESID 14 (A): CA 55.070 55.070 54.651 0.419 RESID 14 (A): H 8.140 8.140 7.708 0.432 RESID 15 (F): N 119.448 119.448 119.134 0.314 RESID 15 (F): HA 4.352 4.352 4.237 0.115 RESID 15 (F): CA 60.070 60.070 60.746 -0.676 RESID 15 (F): H 8.272 8.272 8.298 -0.026 RESID 16 (K): N 116.153 116.153 118.540 -2.387 RESID 16 (K): HA 4.262 4.262 4.060 0.202 RESID 16 (K): CA 55.890 55.890 58.834 -2.944 RESID 16 (K): H 7.959 7.959 8.339 -0.380 RESID 17 (V): N 116.676 116.676 116.615 0.061 RESID 17 (V): HA 4.001 4.001 3.839 0.162 RESID 17 (V): CA 63.540 63.540 63.972 -0.432 RESID 17 (V): H 7.991 7.991 7.364 0.627 RESID 18 (R): N 120.422 120.422 119.782 0.640 RESID 18 (R): HA 4.414 4.414 4.301 0.113 RESID 18 (R): CA 58.030 58.030 60.517 -2.487 RESID 18 (R): H 8.075 8.075 7.232 0.843 RESID 19 (P): HA 4.370 4.370 4.459 -0.089 RESID 19 (P): CA 65.240 65.240 65.013 0.227 RESID 20 (T): N 111.614 111.614 116.590 -4.976 RESID 20 (T): HA 4.254 4.254 3.966 0.288 RESID 20 (T): CA 63.960 63.960 66.668 -2.708 RESID 20 (T): H 7.520 7.520 7.655 -0.135 RESID 21 (F): N 121.158 121.158 121.391 -0.233 RESID 21 (F): HA 4.381 4.381 4.163 0.218 RESID 21 (F): CA 59.890 59.890 61.595 -1.705 RESID 21 (F): H 8.065 8.065 7.663 0.402 RESID 22 (A): N 120.586 120.586 119.891 0.695 RESID 22 (A): HA 4.027 4.027 4.203 -0.176 RESID 22 (A): CA 54.630 54.630 54.207 0.423 RESID 22 (A): H 8.161 8.161 7.646 0.515 RESID 23 (A): N 118.530 118.530 122.499 -3.969 RESID 23 (A): HA 4.036 4.036 4.174 -0.138 RESID 23 (A): CA 54.720 54.720 54.552 0.168 RESID 23 (A): H 7.955 7.955 8.416 -0.461 RESID 24 (G): N 103.400 103.400 104.898 -1.498 RESID 24 (G): CA 46.650 46.650 44.404 2.246 RESID 24 (G): H 7.990 7.990 7.783 0.207 RESID 25 (L): N 118.196 118.196 119.970 -1.774 RESID 25 (L): HA 4.154 4.154 4.219 -0.065 RESID 25 (L): CA 56.550 56.550 57.569 -1.019 RESID 25 (L): H 7.650 7.650 7.262 0.388 RESID 26 (L): N 116.901 116.901 118.925 -2.024 RESID 26 (L): HA 4.256 4.256 4.090 0.166 RESID 26 (L): CA 55.730 55.730 57.006 -1.276 RESID 26 (L): H 7.638 7.638 7.517 0.121 RESID 27 (L): N 117.617 117.617 119.933 -2.316 RESID 27 (L): HA 4.338 4.338 4.165 0.173 RESID 27 (L): CA 54.950 54.950 56.027 -1.077 RESID 27 (L): H 7.673 7.673 8.047 -0.374 N HA C CA CB H RESID 3 (G): 2.776 ----- ----- 1.827 ----- 0.721 RESID 4 (M): -0.847 -0.216 ----- 1.039 ----- -0.109 RESID 5 (G): 1.023 ----- ----- 1.735 ----- -0.158 RESID 6 (V): -4.430 -0.258 ----- 2.435 ----- 0.868 RESID 7 (T): -0.024 -0.082 ----- 2.499 ----- -0.119 RESID 8 (Y): -0.254 -0.067 ----- 0.866 ----- 0.324 RESID 9 (L): 1.671 -0.447 ----- 3.254 ----- 0.475 RESID 10 (A): -1.828 -0.292 ----- 0.345 ----- 0.342 RESID 11 (L): 0.264 -0.080 ----- 4.042 ----- 0.717 RESID 12 (L): 1.134 -0.216 ----- 2.224 ----- 0.485 RESID 13 (A): 0.243 -0.309 ----- 1.243 ----- 0.514 RESID 14 (A): -3.636 -0.097 ----- 0.419 ----- 0.432 RESID 15 (F): 0.314 0.115 ----- -0.676 ----- -0.026 RESID 16 (K): -2.387 0.202 ----- -2.944 ----- -0.380 RESID 17 (V): 0.061 0.162 ----- -0.432 ----- 0.627 RESID 18 (R): 0.640 0.113 ----- -2.487 ----- 0.843 RESID 19 (P): ----- -0.089 ----- 0.227 ----- ----- RESID 20 (T): -4.976 0.288 ----- -2.708 ----- -0.135 RESID 21 (F): -0.233 0.218 ----- -1.705 ----- 0.402 RESID 22 (A): 0.695 -0.176 ----- 0.423 ----- 0.515 RESID 23 (A): -3.969 -0.138 ----- 0.168 ----- -0.461 RESID 24 (G): -1.498 ----- ----- 2.246 ----- 0.207 RESID 25 (L): -1.774 -0.065 ----- -1.019 ----- 0.388 RESID 26 (L): -2.024 0.166 ----- -1.276 ----- 0.121 RESID 27 (L): -2.316 0.173 ----- -1.077 ----- -0.374 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 24 Average Difference: 0.891 +/- 2.011 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 29 Average Difference: 0.084 +/- 0.231 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: 1.854 ppm Count: 26 Average Difference: -0.436 +/- 1.838 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 25 Average Difference: -0.249 +/- 0.392 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.025 -0.038 RESID 2 (I): CA 63.570 63.570 62.990 0.580 RESID 2 (I): H 8.372 8.372 8.511 -0.139 RESID 3 (G): N 107.813 107.813 105.337 2.476 RESID 3 (G): CA 46.820 46.820 44.893 1.927 RESID 3 (G): H 8.410 8.410 7.705 0.705 RESID 4 (M): N 120.990 120.990 121.496 -0.506 RESID 4 (M): HA 4.237 4.237 4.491 -0.254 RESID 4 (M): CA 57.960 57.960 55.067 2.893 RESID 4 (M): H 8.039 8.039 8.398 -0.359 RESID 5 (G): N 106.894 106.894 106.036 0.858 RESID 5 (G): CA 47.690 47.690 46.139 1.551 RESID 5 (G): H 8.199 8.199 8.395 -0.196 RESID 6 (V): N 115.379 115.379 120.373 -4.994 RESID 6 (V): HA 3.754 3.754 4.120 -0.366 RESID 6 (V): CA 66.470 66.470 64.138 2.332 RESID 6 (V): H 8.268 8.268 7.347 0.921 RESID 7 (T): N 115.692 115.692 116.520 -0.828 RESID 7 (T): HA 3.964 3.964 4.097 -0.133 RESID 7 (T): CA 68.370 68.370 66.127 2.243 RESID 7 (T): H 7.706 7.706 7.770 -0.064 RESID 8 (Y): N 120.854 120.854 121.857 -1.003 RESID 8 (Y): HA 4.209 4.209 4.273 -0.064 RESID 8 (Y): CA 61.670 61.670 60.884 0.786 RESID 8 (Y): H 8.100 8.100 7.776 0.324 RESID 9 (L): N 117.686 117.686 115.973 1.713 RESID 9 (L): HA 3.965 3.965 4.410 -0.445 RESID 9 (L): CA 58.090 58.090 54.868 3.221 RESID 9 (L): H 8.006 8.006 7.541 0.465 RESID 10 (A): N 121.286 121.286 123.098 -1.812 RESID 10 (A): HA 4.072 4.072 4.363 -0.291 RESID 10 (A): CA 55.460 55.460 55.098 0.362 RESID 10 (A): H 8.320 8.320 7.983 0.337 RESID 11 (L): N 119.311 119.311 118.914 0.397 RESID 11 (L): HA 4.053 4.053 4.138 -0.085 RESID 11 (L): CA 61.490 61.490 57.349 4.141 RESID 11 (L): H 8.158 8.158 7.536 0.622 RESID 12 (L): N 119.405 119.405 118.418 0.987 RESID 12 (L): HA 3.979 3.979 4.157 -0.178 RESID 12 (L): CA 58.090 58.090 56.605 1.485 RESID 12 (L): H 8.211 8.211 7.680 0.531 RESID 13 (A): N 120.690 120.690 121.068 -0.378 RESID 13 (A): HA 3.996 3.996 4.350 -0.354 RESID 13 (A): CA 55.060 55.060 54.001 1.059 RESID 13 (A): H 8.353 8.353 7.911 0.442 RESID 14 (A): N 119.292 119.292 121.997 -2.705 RESID 14 (A): HA 4.007 4.007 4.048 -0.041 RESID 14 (A): CA 55.070 55.070 54.360 0.710 RESID 14 (A): H 8.140 8.140 7.689 0.451 RESID 15 (F): N 119.448 119.448 118.232 1.216 RESID 15 (F): HA 4.352 4.352 4.327 0.025 RESID 15 (F): CA 60.070 60.070 60.089 -0.019 RESID 15 (F): H 8.272 8.272 7.994 0.278 RESID 16 (K): N 116.153 116.153 121.825 -5.672 RESID 16 (K): HA 4.262 4.262 4.177 0.085 RESID 16 (K): CA 55.890 55.890 57.164 -1.274 RESID 16 (K): H 7.959 7.959 8.204 -0.245 RESID 17 (V): N 116.676 116.676 116.579 0.097 RESID 17 (V): HA 4.001 4.001 4.282 -0.281 RESID 17 (V): CA 63.540 63.540 61.990 1.550 RESID 17 (V): H 7.991 7.991 8.244 -0.253 RESID 18 (R): N 120.422 120.422 121.485 -1.063 RESID 18 (R): HA 4.414 4.414 4.370 0.044 RESID 18 (R): CA 58.030 58.030 59.434 -1.405 RESID 18 (R): H 8.075 8.075 8.140 -0.065 RESID 19 (P): HA 4.370 4.370 4.571 -0.201 RESID 19 (P): CA 65.240 65.240 65.009 0.231 RESID 20 (T): N 111.614 111.614 115.501 -3.887 RESID 20 (T): HA 4.254 4.254 4.096 0.158 RESID 20 (T): CA 63.960 63.960 66.225 -2.265 RESID 20 (T): H 7.520 7.520 8.106 -0.586 RESID 21 (F): N 121.158 121.158 121.599 -0.441 RESID 21 (F): HA 4.381 4.381 4.218 0.163 RESID 21 (F): CA 59.890 59.890 60.758 -0.868 RESID 21 (F): H 8.065 8.065 7.690 0.375 RESID 22 (A): N 120.586 120.586 119.957 0.629 RESID 22 (A): HA 4.027 4.027 4.143 -0.116 RESID 22 (A): CA 54.630 54.630 54.269 0.361 RESID 22 (A): H 8.161 8.161 8.149 0.012 RESID 23 (A): N 118.530 118.530 122.137 -3.607 RESID 23 (A): HA 4.036 4.036 4.176 -0.140 RESID 23 (A): CA 54.720 54.720 54.567 0.153 RESID 23 (A): H 7.955 7.955 8.416 -0.461 RESID 24 (G): N 103.400 103.400 104.767 -1.367 RESID 24 (G): CA 46.650 46.650 44.409 2.241 RESID 24 (G): H 7.990 7.990 7.751 0.239 RESID 25 (L): N 118.196 118.196 120.623 -2.427 RESID 25 (L): HA 4.154 4.154 4.269 -0.115 RESID 25 (L): CA 56.550 56.550 57.518 -0.968 RESID 25 (L): H 7.650 7.650 7.222 0.428 RESID 26 (L): N 116.901 116.901 118.117 -1.216 RESID 26 (L): HA 4.256 4.256 4.068 0.188 RESID 26 (L): CA 55.730 55.730 57.267 -1.537 RESID 26 (L): H 7.638 7.638 7.679 -0.041 RESID 27 (L): N 117.617 117.617 118.945 -1.328 RESID 27 (L): HA 4.338 4.338 4.123 0.215 RESID 27 (L): CA 54.950 54.950 56.368 -1.418 RESID 27 (L): H 7.673 7.673 7.954 -0.281 N HA C CA CB H RESID 3 (G): 2.476 ----- ----- 1.927 ----- 0.705 RESID 4 (M): -0.506 -0.254 ----- 2.893 ----- -0.359 RESID 5 (G): 0.858 ----- ----- 1.551 ----- -0.196 RESID 6 (V): -4.994 -0.366 ----- 2.332 ----- 0.921 RESID 7 (T): -0.828 -0.133 ----- 2.243 ----- -0.064 RESID 8 (Y): -1.003 -0.064 ----- 0.786 ----- 0.324 RESID 9 (L): 1.713 -0.445 ----- 3.221 ----- 0.465 RESID 10 (A): -1.812 -0.291 ----- 0.362 ----- 0.337 RESID 11 (L): 0.397 -0.085 ----- 4.141 ----- 0.622 RESID 12 (L): 0.987 -0.178 ----- 1.485 ----- 0.531 RESID 13 (A): -0.378 -0.354 ----- 1.059 ----- 0.442 RESID 14 (A): -2.705 -0.041 ----- 0.710 ----- 0.451 RESID 15 (F): 1.216 0.025 ----- -0.019 ----- 0.278 RESID 16 (K): -5.672 0.085 ----- -1.274 ----- -0.245 RESID 17 (V): 0.097 -0.281 ----- 1.550 ----- -0.253 RESID 18 (R): -1.063 0.044 ----- -1.405 ----- -0.065 RESID 19 (P): ----- -0.201 ----- 0.231 ----- ----- RESID 20 (T): -3.887 0.158 ----- -2.265 ----- -0.586 RESID 21 (F): -0.441 0.163 ----- -0.868 ----- 0.375 RESID 22 (A): 0.629 -0.116 ----- 0.361 ----- 0.012 RESID 23 (A): -3.607 -0.140 ----- 0.153 ----- -0.461 RESID 24 (G): -1.367 ----- ----- 2.241 ----- 0.239 RESID 25 (L): -2.427 -0.115 ----- -0.968 ----- 0.428 RESID 26 (L): -1.216 0.188 ----- -1.537 ----- -0.041 RESID 27 (L): -1.328 0.215 ----- -1.418 ----- -0.281 DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 24 Average Difference: 1.036 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 29 Average Difference: 0.120 +/- 0.216 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: 1.752 ppm Count: 26 Average Difference: -0.695 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 25 Average Difference: -0.138 +/- 0.397 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.024 -0.037 RESID 2 (I): CA 63.570 63.570 62.774 0.796 RESID 2 (I): H 8.372 8.372 8.386 -0.014 RESID 3 (G): N 107.813 107.813 105.068 2.745 RESID 3 (G): CA 46.820 46.820 45.055 1.765 RESID 3 (G): H 8.410 8.410 7.657 0.753 RESID 4 (M): N 120.990 120.990 121.849 -0.859 RESID 4 (M): HA 4.237 4.237 4.463 -0.226 RESID 4 (M): CA 57.960 57.960 56.956 1.004 RESID 4 (M): H 8.039 8.039 8.155 -0.116 RESID 5 (G): N 106.894 106.894 106.184 0.710 RESID 5 (G): CA 47.690 47.690 46.055 1.635 RESID 5 (G): H 8.199 8.199 8.381 -0.182 RESID 6 (V): N 115.379 115.379 120.215 -4.836 RESID 6 (V): HA 3.754 3.754 4.129 -0.375 RESID 6 (V): CA 66.470 66.470 64.148 2.322 RESID 6 (V): H 8.268 8.268 7.424 0.844 RESID 7 (T): N 115.692 115.692 116.759 -1.067 RESID 7 (T): HA 3.964 3.964 4.126 -0.162 RESID 7 (T): CA 68.370 68.370 65.172 3.198 RESID 7 (T): H 7.706 7.706 7.811 -0.105 RESID 8 (Y): N 120.854 120.854 121.342 -0.488 RESID 8 (Y): HA 4.209 4.209 4.348 -0.139 RESID 8 (Y): CA 61.670 61.670 60.785 0.885 RESID 8 (Y): H 8.100 8.100 7.764 0.336 RESID 9 (L): N 117.686 117.686 117.101 0.585 RESID 9 (L): HA 3.965 3.965 4.425 -0.460 RESID 9 (L): CA 58.090 58.090 55.208 2.882 RESID 9 (L): H 8.006 8.006 7.599 0.407 RESID 10 (A): N 121.286 121.286 123.116 -1.830 RESID 10 (A): HA 4.072 4.072 4.362 -0.290 RESID 10 (A): CA 55.460 55.460 55.120 0.340 RESID 10 (A): H 8.320 8.320 7.980 0.340 RESID 11 (L): N 119.311 119.311 118.921 0.390 RESID 11 (L): HA 4.053 4.053 4.225 -0.172 RESID 11 (L): CA 61.490 61.490 57.422 4.069 RESID 11 (L): H 8.158 8.158 7.571 0.587 RESID 12 (L): N 119.405 119.405 118.599 0.806 RESID 12 (L): HA 3.979 3.979 4.133 -0.154 RESID 12 (L): CA 58.090 58.090 56.373 1.716 RESID 12 (L): H 8.211 8.211 7.794 0.417 RESID 13 (A): N 120.690 120.690 121.203 -0.513 RESID 13 (A): HA 3.996 3.996 4.401 -0.405 RESID 13 (A): CA 55.060 55.060 53.566 1.494 RESID 13 (A): H 8.353 8.353 7.813 0.540 RESID 14 (A): N 119.292 119.292 122.880 -3.588 RESID 14 (A): HA 4.007 4.007 4.089 -0.082 RESID 14 (A): CA 55.070 55.070 54.614 0.456 RESID 14 (A): H 8.140 8.140 7.703 0.437 RESID 15 (F): N 119.448 119.448 119.207 0.241 RESID 15 (F): HA 4.352 4.352 4.216 0.136 RESID 15 (F): CA 60.070 60.070 61.224 -1.154 RESID 15 (F): H 8.272 8.272 8.307 -0.035 RESID 16 (K): N 116.153 116.153 118.973 -2.820 RESID 16 (K): HA 4.262 4.262 4.126 0.136 RESID 16 (K): CA 55.890 55.890 58.669 -2.779 RESID 16 (K): H 7.959 7.959 8.346 -0.387 RESID 17 (V): N 116.676 116.676 119.389 -2.713 RESID 17 (V): HA 4.001 4.001 3.838 0.163 RESID 17 (V): CA 63.540 63.540 64.303 -0.763 RESID 17 (V): H 7.991 7.991 7.516 0.475 RESID 18 (R): N 120.422 120.422 119.216 1.206 RESID 18 (R): HA 4.414 4.414 4.228 0.186 RESID 18 (R): CA 58.030 58.030 59.820 -1.790 RESID 18 (R): H 8.075 8.075 7.312 0.763 RESID 19 (P): HA 4.370 4.370 4.494 -0.124 RESID 19 (P): CA 65.240 65.240 64.854 0.386 RESID 20 (T): N 111.614 111.614 116.799 -5.185 RESID 20 (T): HA 4.254 4.254 3.996 0.258 RESID 20 (T): CA 63.960 63.960 66.969 -3.009 RESID 20 (T): H 7.520 7.520 7.609 -0.089 RESID 21 (F): N 121.158 121.158 121.174 -0.016 RESID 21 (F): HA 4.381 4.381 4.148 0.233 RESID 21 (F): CA 59.890 59.890 61.467 -1.577 RESID 21 (F): H 8.065 8.065 7.680 0.385 RESID 22 (A): N 120.586 120.586 119.956 0.630 RESID 22 (A): HA 4.027 4.027 4.094 -0.067 RESID 22 (A): CA 54.630 54.630 54.203 0.427 RESID 22 (A): H 8.161 8.161 7.668 0.493 RESID 23 (A): N 118.530 118.530 122.506 -3.976 RESID 23 (A): HA 4.036 4.036 4.166 -0.130 RESID 23 (A): CA 54.720 54.720 54.548 0.172 RESID 23 (A): H 7.955 7.955 8.465 -0.510 RESID 24 (G): N 103.400 103.400 104.798 -1.398 RESID 24 (G): CA 46.650 46.650 44.401 2.249 RESID 24 (G): H 7.990 7.990 7.885 0.105 RESID 25 (L): N 118.196 118.196 120.032 -1.836 RESID 25 (L): HA 4.154 4.154 3.896 0.258 RESID 25 (L): CA 56.550 56.550 56.754 -0.204 RESID 25 (L): H 7.650 7.650 6.974 0.676 RESID 26 (L): N 116.901 116.901 117.372 -0.471 RESID 26 (L): HA 4.256 4.256 4.161 0.095 RESID 26 (L): CA 55.730 55.730 55.986 -0.256 RESID 26 (L): H 7.638 7.638 7.484 0.154 RESID 27 (L): N 117.617 117.617 120.539 -2.922 RESID 27 (L): HA 4.338 4.338 4.173 0.165 RESID 27 (L): CA 54.950 54.950 55.182 -0.232 RESID 27 (L): H 7.673 7.673 7.613 0.060 N HA C CA CB H RESID 3 (G): 2.745 ----- ----- 1.765 ----- 0.753 RESID 4 (M): -0.859 -0.226 ----- 1.004 ----- -0.116 RESID 5 (G): 0.710 ----- ----- 1.635 ----- -0.182 RESID 6 (V): -4.836 -0.375 ----- 2.322 ----- 0.844 RESID 7 (T): -1.067 -0.162 ----- 3.198 ----- -0.105 RESID 8 (Y): -0.488 -0.139 ----- 0.885 ----- 0.336 RESID 9 (L): 0.585 -0.460 ----- 2.882 ----- 0.407 RESID 10 (A): -1.830 -0.290 ----- 0.340 ----- 0.340 RESID 11 (L): 0.390 -0.172 ----- 4.069 ----- 0.587 RESID 12 (L): 0.806 -0.154 ----- 1.716 ----- 0.417 RESID 13 (A): -0.513 -0.405 ----- 1.494 ----- 0.540 RESID 14 (A): -3.588 -0.082 ----- 0.456 ----- 0.437 RESID 15 (F): 0.241 0.136 ----- -1.154 ----- -0.035 RESID 16 (K): -2.820 0.136 ----- -2.779 ----- -0.387 RESID 17 (V): -2.713 0.163 ----- -0.763 ----- 0.475 RESID 18 (R): 1.206 0.186 ----- -1.790 ----- 0.763 RESID 19 (P): ----- -0.124 ----- 0.386 ----- ----- RESID 20 (T): -5.185 0.258 ----- -3.009 ----- -0.089 RESID 21 (F): -0.016 0.233 ----- -1.577 ----- 0.385 RESID 22 (A): 0.630 -0.067 ----- 0.427 ----- 0.493 RESID 23 (A): -3.976 -0.130 ----- 0.172 ----- -0.510 RESID 24 (G): -1.398 ----- ----- 2.249 ----- 0.105 RESID 25 (L): -1.836 0.258 ----- -0.204 ----- 0.676 RESID 26 (L): -0.471 0.095 ----- -0.256 ----- 0.154 RESID 27 (L): -2.922 0.165 ----- -0.232 ----- 0.060 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 24 Average Difference: 1.134 +/- 2.025 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 29 Average Difference: 0.087 +/- 0.242 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: 1.799 ppm Count: 26 Average Difference: -0.540 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 25 Average Difference: -0.253 +/- 0.367 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.044 -0.057 RESID 2 (I): CA 63.570 63.570 62.893 0.677 RESID 2 (I): H 8.372 8.372 8.310 0.062 RESID 3 (G): N 107.813 107.813 105.719 2.094 RESID 3 (G): CA 46.820 46.820 44.853 1.967 RESID 3 (G): H 8.410 8.410 7.714 0.696 RESID 4 (M): N 120.990 120.990 121.825 -0.835 RESID 4 (M): HA 4.237 4.237 4.456 -0.219 RESID 4 (M): CA 57.960 57.960 56.574 1.387 RESID 4 (M): H 8.039 8.039 8.272 -0.233 RESID 5 (G): N 106.894 106.894 105.981 0.913 RESID 5 (G): CA 47.690 47.690 46.049 1.641 RESID 5 (G): H 8.199 8.199 8.392 -0.193 RESID 6 (V): N 115.379 115.379 119.705 -4.326 RESID 6 (V): HA 3.754 3.754 4.062 -0.308 RESID 6 (V): CA 66.470 66.470 64.487 1.983 RESID 6 (V): H 8.268 8.268 7.380 0.888 RESID 7 (T): N 115.692 115.692 116.374 -0.682 RESID 7 (T): HA 3.964 3.964 4.082 -0.118 RESID 7 (T): CA 68.370 68.370 65.187 3.183 RESID 7 (T): H 7.706 7.706 7.831 -0.125 RESID 8 (Y): N 120.854 120.854 121.331 -0.477 RESID 8 (Y): HA 4.209 4.209 4.346 -0.137 RESID 8 (Y): CA 61.670 61.670 60.761 0.909 RESID 8 (Y): H 8.100 8.100 7.760 0.340 RESID 9 (L): N 117.686 117.686 117.115 0.571 RESID 9 (L): HA 3.965 3.965 4.428 -0.463 RESID 9 (L): CA 58.090 58.090 55.194 2.896 RESID 9 (L): H 8.006 8.006 7.594 0.412 RESID 10 (A): N 121.286 121.286 123.106 -1.820 RESID 10 (A): HA 4.072 4.072 4.369 -0.297 RESID 10 (A): CA 55.460 55.460 55.105 0.355 RESID 10 (A): H 8.320 8.320 7.991 0.329 RESID 11 (L): N 119.311 119.311 119.053 0.258 RESID 11 (L): HA 4.053 4.053 4.210 -0.157 RESID 11 (L): CA 61.490 61.490 57.469 4.021 RESID 11 (L): H 8.158 8.158 7.444 0.714 RESID 12 (L): N 119.405 119.405 118.578 0.827 RESID 12 (L): HA 3.979 3.979 4.165 -0.186 RESID 12 (L): CA 58.090 58.090 56.058 2.032 RESID 12 (L): H 8.211 8.211 7.813 0.398 RESID 13 (A): N 120.690 120.690 121.666 -0.976 RESID 13 (A): HA 3.996 3.996 4.371 -0.375 RESID 13 (A): CA 55.060 55.060 53.532 1.528 RESID 13 (A): H 8.353 8.353 7.861 0.492 RESID 14 (A): N 119.292 119.292 122.005 -2.713 RESID 14 (A): HA 4.007 4.007 4.057 -0.050 RESID 14 (A): CA 55.070 55.070 54.362 0.708 RESID 14 (A): H 8.140 8.140 7.698 0.442 RESID 15 (F): N 119.448 119.448 118.214 1.234 RESID 15 (F): HA 4.352 4.352 4.327 0.025 RESID 15 (F): CA 60.070 60.070 60.165 -0.095 RESID 15 (F): H 8.272 8.272 7.999 0.273 RESID 16 (K): N 116.153 116.153 120.563 -4.410 RESID 16 (K): HA 4.262 4.262 4.251 0.011 RESID 16 (K): CA 55.890 55.890 57.100 -1.210 RESID 16 (K): H 7.959 7.959 8.127 -0.168 RESID 17 (V): N 116.676 116.676 116.318 0.358 RESID 17 (V): HA 4.001 4.001 4.370 -0.369 RESID 17 (V): CA 63.540 63.540 61.597 1.942 RESID 17 (V): H 7.991 7.991 8.270 -0.279 RESID 18 (R): N 120.422 120.422 122.545 -2.123 RESID 18 (R): HA 4.414 4.414 4.231 0.183 RESID 18 (R): CA 58.030 58.030 58.986 -0.956 RESID 18 (R): H 8.075 8.075 8.157 -0.082 RESID 19 (P): HA 4.370 4.370 4.586 -0.216 RESID 19 (P): CA 65.240 65.240 65.021 0.219 RESID 20 (T): N 111.614 111.614 115.422 -3.808 RESID 20 (T): HA 4.254 4.254 4.149 0.105 RESID 20 (T): CA 63.960 63.960 66.384 -2.424 RESID 20 (T): H 7.520 7.520 8.222 -0.702 RESID 21 (F): N 121.158 121.158 121.696 -0.538 RESID 21 (F): HA 4.381 4.381 4.121 0.260 RESID 21 (F): CA 59.890 59.890 61.758 -1.868 RESID 21 (F): H 8.065 8.065 7.748 0.317 RESID 22 (A): N 120.586 120.586 119.857 0.729 RESID 22 (A): HA 4.027 4.027 4.115 -0.088 RESID 22 (A): CA 54.630 54.630 54.265 0.365 RESID 22 (A): H 8.161 8.161 8.144 0.017 RESID 23 (A): N 118.530 118.530 122.114 -3.584 RESID 23 (A): HA 4.036 4.036 4.162 -0.126 RESID 23 (A): CA 54.720 54.720 54.548 0.172 RESID 23 (A): H 7.955 7.955 8.400 -0.445 RESID 24 (G): N 103.400 103.400 104.722 -1.322 RESID 24 (G): CA 46.650 46.650 44.358 2.292 RESID 24 (G): H 7.990 7.990 7.701 0.289 RESID 25 (L): N 118.196 118.196 120.136 -1.940 RESID 25 (L): HA 4.154 4.154 3.963 0.191 RESID 25 (L): CA 56.550 56.550 56.961 -0.411 RESID 25 (L): H 7.650 7.650 7.047 0.603 RESID 26 (L): N 116.901 116.901 117.484 -0.583 RESID 26 (L): HA 4.256 4.256 4.146 0.110 RESID 26 (L): CA 55.730 55.730 56.189 -0.459 RESID 26 (L): H 7.638 7.638 7.531 0.107 RESID 27 (L): N 117.617 117.617 120.142 -2.525 RESID 27 (L): HA 4.338 4.338 4.238 0.100 RESID 27 (L): CA 54.950 54.950 54.436 0.514 RESID 27 (L): H 7.673 7.673 7.652 0.021 N HA C CA CB H RESID 3 (G): 2.094 ----- ----- 1.967 ----- 0.696 RESID 4 (M): -0.835 -0.219 ----- 1.387 ----- -0.233 RESID 5 (G): 0.913 ----- ----- 1.641 ----- -0.193 RESID 6 (V): -4.326 -0.308 ----- 1.983 ----- 0.888 RESID 7 (T): -0.682 -0.118 ----- 3.183 ----- -0.125 RESID 8 (Y): -0.477 -0.137 ----- 0.909 ----- 0.340 RESID 9 (L): 0.571 -0.463 ----- 2.896 ----- 0.412 RESID 10 (A): -1.820 -0.297 ----- 0.355 ----- 0.329 RESID 11 (L): 0.258 -0.157 ----- 4.021 ----- 0.714 RESID 12 (L): 0.827 -0.186 ----- 2.032 ----- 0.398 RESID 13 (A): -0.976 -0.375 ----- 1.528 ----- 0.492 RESID 14 (A): -2.713 -0.050 ----- 0.708 ----- 0.442 RESID 15 (F): 1.234 0.025 ----- -0.095 ----- 0.273 RESID 16 (K): -4.410 0.011 ----- -1.210 ----- -0.168 RESID 17 (V): 0.358 -0.369 ----- 1.942 ----- -0.279 RESID 18 (R): -2.123 0.183 ----- -0.956 ----- -0.082 RESID 19 (P): ----- -0.216 ----- 0.219 ----- ----- RESID 20 (T): -3.808 0.105 ----- -2.424 ----- -0.702 RESID 21 (F): -0.538 0.260 ----- -1.868 ----- 0.317 RESID 22 (A): 0.729 -0.088 ----- 0.365 ----- 0.017 RESID 23 (A): -3.584 -0.126 ----- 0.172 ----- -0.445 RESID 24 (G): -1.322 ----- ----- 2.292 ----- 0.289 RESID 25 (L): -1.940 0.191 ----- -0.411 ----- 0.603 RESID 26 (L): -0.583 0.110 ----- -0.459 ----- 0.107 RESID 27 (L): -2.525 0.100 ----- 0.514 ----- 0.021 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 24 Average Difference: 1.070 +/- 1.824 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 29 Average Difference: 0.117 +/- 0.219 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: 1.722 ppm Count: 26 Average Difference: -0.822 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 25 Average Difference: -0.167 +/- 0.389 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 3.979 0.008 RESID 2 (I): CA 63.570 63.570 62.926 0.644 RESID 2 (I): H 8.372 8.372 8.363 0.009 RESID 3 (G): N 107.813 107.813 105.010 2.803 RESID 3 (G): CA 46.820 46.820 44.974 1.846 RESID 3 (G): H 8.410 8.410 7.663 0.747 RESID 4 (M): N 120.990 120.990 121.874 -0.884 RESID 4 (M): HA 4.237 4.237 4.452 -0.215 RESID 4 (M): CA 57.960 57.960 56.938 1.022 RESID 4 (M): H 8.039 8.039 8.143 -0.104 RESID 5 (G): N 106.894 106.894 106.091 0.803 RESID 5 (G): CA 47.690 47.690 46.014 1.676 RESID 5 (G): H 8.199 8.199 8.407 -0.208 RESID 6 (V): N 115.379 115.379 119.640 -4.261 RESID 6 (V): HA 3.754 3.754 4.055 -0.301 RESID 6 (V): CA 66.470 66.470 64.408 2.062 RESID 6 (V): H 8.268 8.268 7.314 0.954 RESID 7 (T): N 115.692 115.692 116.130 -0.438 RESID 7 (T): HA 3.964 3.964 4.048 -0.084 RESID 7 (T): CA 68.370 68.370 66.039 2.331 RESID 7 (T): H 7.706 7.706 7.800 -0.094 RESID 8 (Y): N 120.854 120.854 121.711 -0.857 RESID 8 (Y): HA 4.209 4.209 4.325 -0.116 RESID 8 (Y): CA 61.670 61.670 60.867 0.803 RESID 8 (Y): H 8.100 8.100 7.750 0.350 RESID 9 (L): N 117.686 117.686 117.080 0.606 RESID 9 (L): HA 3.965 3.965 4.415 -0.450 RESID 9 (L): CA 58.090 58.090 55.175 2.916 RESID 9 (L): H 8.006 8.006 7.576 0.430 RESID 10 (A): N 121.286 121.286 123.058 -1.772 RESID 10 (A): HA 4.072 4.072 4.354 -0.282 RESID 10 (A): CA 55.460 55.460 55.052 0.408 RESID 10 (A): H 8.320 8.320 7.970 0.350 RESID 11 (L): N 119.311 119.311 118.869 0.442 RESID 11 (L): HA 4.053 4.053 4.081 -0.028 RESID 11 (L): CA 61.490 61.490 57.277 4.213 RESID 11 (L): H 8.158 8.158 7.500 0.658 RESID 12 (L): N 119.405 119.405 118.605 0.800 RESID 12 (L): HA 3.979 3.979 4.120 -0.141 RESID 12 (L): CA 58.090 58.090 56.341 1.749 RESID 12 (L): H 8.211 8.211 7.762 0.449 RESID 13 (A): N 120.690 120.690 121.155 -0.465 RESID 13 (A): HA 3.996 3.996 4.365 -0.369 RESID 13 (A): CA 55.060 55.060 53.566 1.494 RESID 13 (A): H 8.353 8.353 7.818 0.535 RESID 14 (A): N 119.292 119.292 122.554 -3.262 RESID 14 (A): HA 4.007 4.007 4.115 -0.108 RESID 14 (A): CA 55.070 55.070 54.534 0.536 RESID 14 (A): H 8.140 8.140 7.700 0.440 RESID 15 (F): N 119.448 119.448 118.633 0.815 RESID 15 (F): HA 4.352 4.352 4.295 0.057 RESID 15 (F): CA 60.070 60.070 59.837 0.233 RESID 15 (F): H 8.272 8.272 8.106 0.166 RESID 16 (K): N 116.153 116.153 117.908 -1.755 RESID 16 (K): HA 4.262 4.262 3.876 0.386 RESID 16 (K): CA 55.890 55.890 58.595 -2.705 RESID 16 (K): H 7.959 7.959 7.977 -0.018 RESID 17 (V): N 116.676 116.676 113.652 3.024 RESID 17 (V): HA 4.001 4.001 3.673 0.328 RESID 17 (V): CA 63.540 63.540 63.945 -0.405 RESID 17 (V): H 7.991 7.991 7.216 0.775 RESID 18 (R): N 120.422 120.422 122.096 -1.674 RESID 18 (R): HA 4.414 4.414 4.071 0.343 RESID 18 (R): CA 58.030 58.030 55.778 2.252 RESID 18 (R): H 8.075 8.075 7.221 0.854 RESID 19 (P): HA 4.370 4.370 4.433 -0.063 RESID 19 (P): CA 65.240 65.240 64.760 0.480 RESID 20 (T): N 111.614 111.614 114.860 -3.246 RESID 20 (T): HA 4.254 4.254 4.055 0.199 RESID 20 (T): CA 63.960 63.960 66.158 -2.198 RESID 20 (T): H 7.520 7.520 8.413 -0.893 RESID 21 (F): N 121.158 121.158 122.238 -1.080 RESID 21 (F): HA 4.381 4.381 4.171 0.210 RESID 21 (F): CA 59.890 59.890 61.445 -1.555 RESID 21 (F): H 8.065 8.065 7.732 0.333 RESID 22 (A): N 120.586 120.586 120.017 0.569 RESID 22 (A): HA 4.027 4.027 4.124 -0.097 RESID 22 (A): CA 54.630 54.630 54.116 0.514 RESID 22 (A): H 8.161 8.161 7.717 0.444 RESID 23 (A): N 118.530 118.530 122.532 -4.002 RESID 23 (A): HA 4.036 4.036 4.167 -0.131 RESID 23 (A): CA 54.720 54.720 54.537 0.183 RESID 23 (A): H 7.955 7.955 8.406 -0.451 RESID 24 (G): N 103.400 103.400 105.306 -1.906 RESID 24 (G): CA 46.650 46.650 44.084 2.566 RESID 24 (G): H 7.990 7.990 7.731 0.259 RESID 25 (L): N 118.196 118.196 117.496 0.700 RESID 25 (L): HA 4.154 4.154 3.964 0.190 RESID 25 (L): CA 56.550 56.550 56.213 0.337 RESID 25 (L): H 7.650 7.650 6.930 0.720 RESID 26 (L): N 116.901 116.901 120.368 -3.467 RESID 26 (L): HA 4.256 4.256 4.166 0.090 RESID 26 (L): CA 55.730 55.730 54.910 0.820 RESID 26 (L): H 7.638 7.638 7.466 0.172 RESID 27 (L): N 117.617 117.617 125.862 -8.245 RESID 27 (L): HA 4.338 4.338 4.200 0.138 RESID 27 (L): CA 54.950 54.950 55.145 -0.195 RESID 27 (L): H 7.673 7.673 8.188 -0.515 N HA C CA CB H RESID 3 (G): 2.803 ----- ----- 1.846 ----- 0.747 RESID 4 (M): -0.884 -0.215 ----- 1.022 ----- -0.104 RESID 5 (G): 0.803 ----- ----- 1.676 ----- -0.208 RESID 6 (V): -4.261 -0.301 ----- 2.062 ----- 0.954 RESID 7 (T): -0.438 -0.084 ----- 2.331 ----- -0.094 RESID 8 (Y): -0.857 -0.116 ----- 0.803 ----- 0.350 RESID 9 (L): 0.606 -0.450 ----- 2.916 ----- 0.430 RESID 10 (A): -1.772 -0.282 ----- 0.408 ----- 0.350 RESID 11 (L): 0.442 -0.028 ----- 4.213 ----- 0.658 RESID 12 (L): 0.800 -0.141 ----- 1.749 ----- 0.449 RESID 13 (A): -0.465 -0.369 ----- 1.494 ----- 0.535 RESID 14 (A): -3.262 -0.108 ----- 0.536 ----- 0.440 RESID 15 (F): 0.815 0.057 ----- 0.233 ----- 0.166 RESID 16 (K): -1.755 0.386 ----- -2.705 ----- -0.018 RESID 17 (V): 3.024 0.328 ----- -0.405 ----- 0.775 RESID 18 (R): -1.674 0.343 ----- 2.252 ----- 0.854 RESID 19 (P): ----- -0.063 ----- 0.480 ----- ----- RESID 20 (T): -3.246 0.199 ----- -2.198 ----- -0.893 RESID 21 (F): -1.080 0.210 ----- -1.555 ----- 0.333 RESID 22 (A): 0.569 -0.097 ----- 0.514 ----- 0.444 RESID 23 (A): -4.002 -0.131 ----- 0.183 ----- -0.451 RESID 24 (G): -1.906 ----- ----- 2.566 ----- 0.259 RESID 25 (L): 0.700 0.190 ----- 0.337 ----- 0.720 RESID 26 (L): -3.467 0.090 ----- 0.820 ----- 0.172 RESID 27 (L): -8.245 0.138 ----- -0.195 ----- -0.515 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 24 Average Difference: 1.115 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 29 Average Difference: 0.059 +/- 0.252 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: 1.730 ppm Count: 26 Average Difference: -0.847 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 25 Average Difference: -0.254 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.069 -0.082 RESID 2 (I): CA 63.570 63.570 63.035 0.535 RESID 2 (I): H 8.372 8.372 8.603 -0.231 RESID 3 (G): N 107.813 107.813 105.980 1.833 RESID 3 (G): CA 46.820 46.820 44.823 1.997 RESID 3 (G): H 8.410 8.410 7.717 0.693 RESID 4 (M): N 120.990 120.990 121.542 -0.552 RESID 4 (M): HA 4.237 4.237 4.493 -0.256 RESID 4 (M): CA 57.960 57.960 55.086 2.874 RESID 4 (M): H 8.039 8.039 8.417 -0.378 RESID 5 (G): N 106.894 106.894 105.965 0.929 RESID 5 (G): CA 47.690 47.690 46.142 1.548 RESID 5 (G): H 8.199 8.199 8.424 -0.225 RESID 6 (V): N 115.379 115.379 119.802 -4.423 RESID 6 (V): HA 3.754 3.754 4.037 -0.283 RESID 6 (V): CA 66.470 66.470 64.561 1.909 RESID 6 (V): H 8.268 8.268 7.372 0.896 RESID 7 (T): N 115.692 115.692 116.337 -0.645 RESID 7 (T): HA 3.964 3.964 4.062 -0.098 RESID 7 (T): CA 68.370 68.370 65.160 3.210 RESID 7 (T): H 7.706 7.706 7.817 -0.111 RESID 8 (Y): N 120.854 120.854 120.923 -0.069 RESID 8 (Y): HA 4.209 4.209 4.303 -0.094 RESID 8 (Y): CA 61.670 61.670 60.879 0.791 RESID 8 (Y): H 8.100 8.100 7.777 0.323 RESID 9 (L): N 117.686 117.686 116.071 1.615 RESID 9 (L): HA 3.965 3.965 4.418 -0.453 RESID 9 (L): CA 58.090 58.090 54.888 3.202 RESID 9 (L): H 8.006 8.006 7.533 0.473 RESID 10 (A): N 121.286 121.286 123.130 -1.844 RESID 10 (A): HA 4.072 4.072 4.347 -0.275 RESID 10 (A): CA 55.460 55.460 55.151 0.309 RESID 10 (A): H 8.320 8.320 7.992 0.328 RESID 11 (L): N 119.311 119.311 119.079 0.232 RESID 11 (L): HA 4.053 4.053 4.032 0.021 RESID 11 (L): CA 61.490 61.490 57.399 4.091 RESID 11 (L): H 8.158 8.158 7.461 0.697 RESID 12 (L): N 119.405 119.405 118.112 1.293 RESID 12 (L): HA 3.979 3.979 4.144 -0.165 RESID 12 (L): CA 58.090 58.090 56.413 1.677 RESID 12 (L): H 8.211 8.211 7.677 0.534 RESID 13 (A): N 120.690 120.690 120.881 -0.191 RESID 13 (A): HA 3.996 3.996 4.311 -0.315 RESID 13 (A): CA 55.060 55.060 53.976 1.084 RESID 13 (A): H 8.353 8.353 7.869 0.484 RESID 14 (A): N 119.292 119.292 122.021 -2.729 RESID 14 (A): HA 4.007 4.007 4.053 -0.046 RESID 14 (A): CA 55.070 55.070 54.398 0.672 RESID 14 (A): H 8.140 8.140 7.678 0.462 RESID 15 (F): N 119.448 119.448 118.330 1.118 RESID 15 (F): HA 4.352 4.352 4.336 0.016 RESID 15 (F): CA 60.070 60.070 59.770 0.300 RESID 15 (F): H 8.272 8.272 8.022 0.250 RESID 16 (K): N 116.153 116.153 121.236 -5.083 RESID 16 (K): HA 4.262 4.262 4.178 0.084 RESID 16 (K): CA 55.890 55.890 57.359 -1.469 RESID 16 (K): H 7.959 7.959 8.174 -0.215 RESID 17 (V): N 116.676 116.676 116.330 0.346 RESID 17 (V): HA 4.001 4.001 4.433 -0.432 RESID 17 (V): CA 63.540 63.540 61.523 2.017 RESID 17 (V): H 7.991 7.991 8.097 -0.106 RESID 18 (R): N 120.422 120.422 122.489 -2.067 RESID 18 (R): HA 4.414 4.414 4.273 0.141 RESID 18 (R): CA 58.030 58.030 59.787 -1.757 RESID 18 (R): H 8.075 8.075 8.173 -0.098 RESID 19 (P): HA 4.370 4.370 4.638 -0.268 RESID 19 (P): CA 65.240 65.240 64.876 0.364 RESID 20 (T): N 111.614 111.614 115.881 -4.267 RESID 20 (T): HA 4.254 4.254 4.139 0.115 RESID 20 (T): CA 63.960 63.960 66.428 -2.468 RESID 20 (T): H 7.520 7.520 8.195 -0.675 RESID 21 (F): N 121.158 121.158 121.707 -0.549 RESID 21 (F): HA 4.381 4.381 4.234 0.147 RESID 21 (F): CA 59.890 59.890 61.290 -1.400 RESID 21 (F): H 8.065 8.065 7.688 0.377 RESID 22 (A): N 120.586 120.586 119.948 0.638 RESID 22 (A): HA 4.027 4.027 4.156 -0.129 RESID 22 (A): CA 54.630 54.630 54.240 0.390 RESID 22 (A): H 8.161 8.161 8.134 0.027 RESID 23 (A): N 118.530 118.530 122.338 -3.808 RESID 23 (A): HA 4.036 4.036 4.162 -0.126 RESID 23 (A): CA 54.720 54.720 54.593 0.127 RESID 23 (A): H 7.955 7.955 8.394 -0.439 RESID 24 (G): N 103.400 103.400 105.160 -1.760 RESID 24 (G): CA 46.650 46.650 44.055 2.595 RESID 24 (G): H 7.990 7.990 7.646 0.344 RESID 25 (L): N 118.196 118.196 118.067 0.129 RESID 25 (L): HA 4.154 4.154 4.269 -0.115 RESID 25 (L): CA 56.550 56.550 56.688 -0.138 RESID 25 (L): H 7.650 7.650 7.166 0.484 RESID 26 (L): N 116.901 116.901 120.424 -3.523 RESID 26 (L): HA 4.256 4.256 4.252 0.004 RESID 26 (L): CA 55.730 55.730 56.003 -0.273 RESID 26 (L): H 7.638 7.638 7.573 0.065 RESID 27 (L): N 117.617 117.617 120.738 -3.121 RESID 27 (L): HA 4.338 4.338 4.569 -0.231 RESID 27 (L): CA 54.950 54.950 54.999 -0.049 RESID 27 (L): H 7.673 7.673 8.299 -0.626 N HA C CA CB H RESID 3 (G): 1.833 ----- ----- 1.997 ----- 0.693 RESID 4 (M): -0.552 -0.256 ----- 2.874 ----- -0.378 RESID 5 (G): 0.929 ----- ----- 1.548 ----- -0.225 RESID 6 (V): -4.423 -0.283 ----- 1.909 ----- 0.896 RESID 7 (T): -0.645 -0.098 ----- 3.210 ----- -0.111 RESID 8 (Y): -0.069 -0.094 ----- 0.791 ----- 0.323 RESID 9 (L): 1.615 -0.453 ----- 3.202 ----- 0.473 RESID 10 (A): -1.844 -0.275 ----- 0.309 ----- 0.328 RESID 11 (L): 0.232 0.021 ----- 4.091 ----- 0.697 RESID 12 (L): 1.293 -0.165 ----- 1.677 ----- 0.534 RESID 13 (A): -0.191 -0.315 ----- 1.084 ----- 0.484 RESID 14 (A): -2.729 -0.046 ----- 0.672 ----- 0.462 RESID 15 (F): 1.118 0.016 ----- 0.300 ----- 0.250 RESID 16 (K): -5.083 0.084 ----- -1.469 ----- -0.215 RESID 17 (V): 0.346 -0.432 ----- 2.017 ----- -0.106 RESID 18 (R): -2.067 0.141 ----- -1.757 ----- -0.098 RESID 19 (P): ----- -0.268 ----- 0.364 ----- ----- RESID 20 (T): -4.267 0.115 ----- -2.468 ----- -0.675 RESID 21 (F): -0.549 0.147 ----- -1.400 ----- 0.377 RESID 22 (A): 0.638 -0.129 ----- 0.390 ----- 0.027 RESID 23 (A): -3.808 -0.126 ----- 0.127 ----- -0.439 RESID 24 (G): -1.760 ----- ----- 2.595 ----- 0.344 RESID 25 (L): 0.129 -0.115 ----- -0.138 ----- 0.484 RESID 26 (L): -3.523 0.004 ----- -0.273 ----- 0.065 RESID 27 (L): -3.121 -0.231 ----- -0.049 ----- -0.626 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 24 Average Difference: 1.104 +/- 2.092 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 29 Average Difference: 0.134 +/- 0.200 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: 1.815 ppm Count: 26 Average Difference: -0.851 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 25 Average Difference: -0.133 +/- 0.429 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.120 -0.133 RESID 2 (I): CA 63.570 63.570 62.079 1.491 RESID 2 (I): H 8.372 8.372 8.490 -0.118 RESID 3 (G): N 107.813 107.813 116.447 -8.634 RESID 3 (G): CA 46.820 46.820 45.938 0.882 RESID 3 (G): H 8.410 8.410 8.683 -0.273 RESID 4 (M): N 120.990 120.990 119.344 1.646 RESID 4 (M): HA 4.237 4.237 4.230 0.007 RESID 4 (M): CA 57.960 57.960 57.228 0.732 RESID 4 (M): H 8.039 8.039 7.600 0.439 RESID 5 (G): N 106.894 106.894 105.234 1.660 RESID 5 (G): CA 47.690 47.690 46.054 1.635 RESID 5 (G): H 8.199 8.199 8.285 -0.086 RESID 6 (V): N 115.379 115.379 119.531 -4.152 RESID 6 (V): HA 3.754 3.754 4.125 -0.371 RESID 6 (V): CA 66.470 66.470 64.088 2.382 RESID 6 (V): H 8.268 8.268 8.050 0.218 RESID 7 (T): N 115.692 115.692 116.295 -0.603 RESID 7 (T): HA 3.964 3.964 4.121 -0.157 RESID 7 (T): CA 68.370 68.370 65.830 2.540 RESID 7 (T): H 7.706 7.706 7.391 0.315 RESID 8 (Y): N 120.854 120.854 121.943 -1.089 RESID 8 (Y): HA 4.209 4.209 4.330 -0.121 RESID 8 (Y): CA 61.670 61.670 61.053 0.617 RESID 8 (Y): H 8.100 8.100 7.851 0.249 RESID 9 (L): N 117.686 117.686 116.959 0.727 RESID 9 (L): HA 3.965 3.965 4.433 -0.468 RESID 9 (L): CA 58.090 58.090 55.195 2.895 RESID 9 (L): H 8.006 8.006 7.545 0.461 RESID 10 (A): N 121.286 121.286 123.092 -1.806 RESID 10 (A): HA 4.072 4.072 4.356 -0.284 RESID 10 (A): CA 55.460 55.460 55.116 0.344 RESID 10 (A): H 8.320 8.320 7.808 0.512 RESID 11 (L): N 119.311 119.311 118.992 0.319 RESID 11 (L): HA 4.053 4.053 4.192 -0.139 RESID 11 (L): CA 61.490 61.490 57.460 4.030 RESID 11 (L): H 8.158 8.158 7.446 0.712 RESID 12 (L): N 119.405 119.405 118.247 1.158 RESID 12 (L): HA 3.979 3.979 4.191 -0.212 RESID 12 (L): CA 58.090 58.090 55.882 2.208 RESID 12 (L): H 8.211 8.211 7.713 0.498 RESID 13 (A): N 120.690 120.690 120.326 0.364 RESID 13 (A): HA 3.996 3.996 4.312 -0.316 RESID 13 (A): CA 55.060 55.060 53.781 1.279 RESID 13 (A): H 8.353 8.353 7.847 0.506 RESID 14 (A): N 119.292 119.292 122.010 -2.718 RESID 14 (A): HA 4.007 4.007 4.055 -0.048 RESID 14 (A): CA 55.070 55.070 54.364 0.706 RESID 14 (A): H 8.140 8.140 7.695 0.445 RESID 15 (F): N 119.448 119.448 118.225 1.223 RESID 15 (F): HA 4.352 4.352 4.330 0.022 RESID 15 (F): CA 60.070 60.070 60.135 -0.065 RESID 15 (F): H 8.272 8.272 8.002 0.270 RESID 16 (K): N 116.153 116.153 121.270 -5.117 RESID 16 (K): HA 4.262 4.262 4.217 0.045 RESID 16 (K): CA 55.890 55.890 57.388 -1.498 RESID 16 (K): H 7.959 7.959 8.174 -0.215 RESID 17 (V): N 116.676 116.676 116.139 0.537 RESID 17 (V): HA 4.001 4.001 4.443 -0.442 RESID 17 (V): CA 63.540 63.540 61.536 2.004 RESID 17 (V): H 7.991 7.991 8.133 -0.142 RESID 18 (R): N 120.422 120.422 122.524 -2.102 RESID 18 (R): HA 4.414 4.414 4.271 0.143 RESID 18 (R): CA 58.030 58.030 59.815 -1.785 RESID 18 (R): H 8.075 8.075 8.176 -0.101 RESID 19 (P): HA 4.370 4.370 4.646 -0.276 RESID 19 (P): CA 65.240 65.240 64.882 0.358 RESID 20 (T): N 111.614 111.614 115.823 -4.209 RESID 20 (T): HA 4.254 4.254 4.150 0.104 RESID 20 (T): CA 63.960 63.960 66.199 -2.239 RESID 20 (T): H 7.520 7.520 8.230 -0.710 RESID 21 (F): N 121.158 121.158 121.618 -0.460 RESID 21 (F): HA 4.381 4.381 4.173 0.208 RESID 21 (F): CA 59.890 59.890 61.743 -1.853 RESID 21 (F): H 8.065 8.065 7.723 0.342 RESID 22 (A): N 120.586 120.586 119.892 0.694 RESID 22 (A): HA 4.027 4.027 4.150 -0.123 RESID 22 (A): CA 54.630 54.630 54.291 0.339 RESID 22 (A): H 8.161 8.161 8.122 0.039 RESID 23 (A): N 118.530 118.530 122.105 -3.575 RESID 23 (A): HA 4.036 4.036 4.168 -0.132 RESID 23 (A): CA 54.720 54.720 54.558 0.162 RESID 23 (A): H 7.955 7.955 8.405 -0.450 RESID 24 (G): N 103.400 103.400 104.719 -1.319 RESID 24 (G): CA 46.650 46.650 44.372 2.278 RESID 24 (G): H 7.990 7.990 7.708 0.282 RESID 25 (L): N 118.196 118.196 120.763 -2.567 RESID 25 (L): HA 4.154 4.154 4.114 0.040 RESID 25 (L): CA 56.550 56.550 57.499 -0.949 RESID 25 (L): H 7.650 7.650 7.185 0.465 RESID 26 (L): N 116.901 116.901 118.581 -1.680 RESID 26 (L): HA 4.256 4.256 4.075 0.181 RESID 26 (L): CA 55.730 55.730 57.447 -1.717 RESID 26 (L): H 7.638 7.638 7.662 -0.024 RESID 27 (L): N 117.617 117.617 119.338 -1.721 RESID 27 (L): HA 4.338 4.338 4.164 0.174 RESID 27 (L): CA 54.950 54.950 56.050 -1.099 RESID 27 (L): H 7.673 7.673 7.961 -0.288 N HA C CA CB H RESID 3 (G): -8.634 ----- ----- 0.882 ----- -0.273 RESID 4 (M): 1.646 0.007 ----- 0.732 ----- 0.439 RESID 5 (G): 1.660 ----- ----- 1.635 ----- -0.086 RESID 6 (V): -4.152 -0.371 ----- 2.382 ----- 0.218 RESID 7 (T): -0.603 -0.157 ----- 2.540 ----- 0.315 RESID 8 (Y): -1.089 -0.121 ----- 0.617 ----- 0.249 RESID 9 (L): 0.727 -0.468 ----- 2.895 ----- 0.461 RESID 10 (A): -1.806 -0.284 ----- 0.344 ----- 0.512 RESID 11 (L): 0.319 -0.139 ----- 4.030 ----- 0.712 RESID 12 (L): 1.158 -0.212 ----- 2.208 ----- 0.498 RESID 13 (A): 0.364 -0.316 ----- 1.279 ----- 0.506 RESID 14 (A): -2.718 -0.048 ----- 0.706 ----- 0.445 RESID 15 (F): 1.223 0.022 ----- -0.065 ----- 0.270 RESID 16 (K): -5.117 0.045 ----- -1.498 ----- -0.215 RESID 17 (V): 0.537 -0.442 ----- 2.004 ----- -0.142 RESID 18 (R): -2.102 0.143 ----- -1.785 ----- -0.101 RESID 19 (P): ----- -0.276 ----- 0.358 ----- ----- RESID 20 (T): -4.209 0.104 ----- -2.239 ----- -0.710 RESID 21 (F): -0.460 0.208 ----- -1.853 ----- 0.342 RESID 22 (A): 0.694 -0.123 ----- 0.339 ----- 0.039 RESID 23 (A): -3.575 -0.132 ----- 0.162 ----- -0.450 RESID 24 (G): -1.319 ----- ----- 2.278 ----- 0.282 RESID 25 (L): -2.567 0.040 ----- -0.949 ----- 0.465 RESID 26 (L): -1.680 0.181 ----- -1.717 ----- -0.024 RESID 27 (L): -1.721 0.174 ----- -1.099 ----- -0.288 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 24 Average Difference: 1.393 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 29 Average Difference: 0.086 +/- 0.239 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: 1.742 ppm Count: 26 Average Difference: -0.603 +/- 1.667 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 25 Average Difference: -0.134 +/- 0.359 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.987 3.987 4.045 -0.058 RESID 2 (I): CA 63.570 63.570 62.927 0.643 RESID 2 (I): H 8.372 8.372 8.308 0.064 RESID 3 (G): N 107.813 107.813 105.701 2.112 RESID 3 (G): CA 46.820 46.820 44.790 2.030 RESID 3 (G): H 8.410 8.410 7.753 0.657 RESID 4 (M): N 120.990 120.990 122.279 -1.289 RESID 4 (M): HA 4.237 4.237 4.434 -0.197 RESID 4 (M): CA 57.960 57.960 56.390 1.570 RESID 4 (M): H 8.039 8.039 8.192 -0.153 RESID 5 (G): N 106.894 106.894 105.512 1.382 RESID 5 (G): CA 47.690 47.690 46.189 1.501 RESID 5 (G): H 8.199 8.199 8.658 -0.459 RESID 6 (V): N 115.379 115.379 118.711 -3.332 RESID 6 (V): HA 3.754 3.754 4.130 -0.376 RESID 6 (V): CA 66.470 66.470 63.791 2.679 RESID 6 (V): H 8.268 8.268 7.311 0.957 RESID 7 (T): N 115.692 115.692 115.935 -0.243 RESID 7 (T): HA 3.964 3.964 4.059 -0.095 RESID 7 (T): CA 68.370 68.370 65.944 2.426 RESID 7 (T): H 7.706 7.706 7.676 0.030 RESID 8 (Y): N 120.854 120.854 121.408 -0.554 RESID 8 (Y): HA 4.209 4.209 4.313 -0.104 RESID 8 (Y): CA 61.670 61.670 60.999 0.671 RESID 8 (Y): H 8.100 8.100 7.889 0.211 RESID 9 (L): N 117.686 117.686 117.010 0.676 RESID 9 (L): HA 3.965 3.965 4.431 -0.466 RESID 9 (L): CA 58.090 58.090 55.171 2.919 RESID 9 (L): H 8.006 8.006 7.541 0.465 RESID 10 (A): N 121.286 121.286 123.119 -1.833 RESID 10 (A): HA 4.072 4.072 4.364 -0.292 RESID 10 (A): CA 55.460 55.460 55.096 0.364 RESID 10 (A): H 8.320 8.320 7.976 0.344 RESID 11 (L): N 119.311 119.311 118.915 0.396 RESID 11 (L): HA 4.053 4.053 4.138 -0.085 RESID 11 (L): CA 61.490 61.490 57.350 4.140 RESID 11 (L): H 8.158 8.158 7.544 0.614 RESID 12 (L): N 119.405 119.405 118.540 0.865 RESID 12 (L): HA 3.979 3.979 4.137 -0.158 RESID 12 (L): CA 58.090 58.090 56.369 1.721 RESID 12 (L): H 8.211 8.211 7.766 0.445 RESID 13 (A): N 120.690 120.690 121.195 -0.505 RESID 13 (A): HA 3.996 3.996 4.408 -0.412 RESID 13 (A): CA 55.060 55.060 53.536 1.524 RESID 13 (A): H 8.353 8.353 7.799 0.554 RESID 14 (A): N 119.292 119.292 121.998 -2.706 RESID 14 (A): HA 4.007 4.007 4.051 -0.044 RESID 14 (A): CA 55.070 55.070 54.363 0.707 RESID 14 (A): H 8.140 8.140 7.690 0.450 RESID 15 (F): N 119.448 119.448 118.231 1.217 RESID 15 (F): HA 4.352 4.352 4.330 0.022 RESID 15 (F): CA 60.070 60.070 60.086 -0.016 RESID 15 (F): H 8.272 8.272 7.995 0.277 RESID 16 (K): N 116.153 116.153 121.468 -5.315 RESID 16 (K): HA 4.262 4.262 4.179 0.083 RESID 16 (K): CA 55.890 55.890 57.447 -1.556 RESID 16 (K): H 7.959 7.959 8.159 -0.200 RESID 17 (V): N 116.676 116.676 115.616 1.060 RESID 17 (V): HA 4.001 4.001 4.414 -0.413 RESID 17 (V): CA 63.540 63.540 61.234 2.306 RESID 17 (V): H 7.991 7.991 8.057 -0.066 RESID 18 (R): N 120.422 120.422 122.712 -2.290 RESID 18 (R): HA 4.414 4.414 4.284 0.130 RESID 18 (R): CA 58.030 58.030 59.779 -1.749 RESID 18 (R): H 8.075 8.075 8.051 0.024 RESID 19 (P): HA 4.370 4.370 4.645 -0.275 RESID 19 (P): CA 65.240 65.240 64.891 0.348 RESID 20 (T): N 111.614 111.614 115.912 -4.298 RESID 20 (T): HA 4.254 4.254 4.139 0.115 RESID 20 (T): CA 63.960 63.960 66.582 -2.622 RESID 20 (T): H 7.520 7.520 8.186 -0.666 RESID 21 (F): N 121.158 121.158 121.845 -0.687 RESID 21 (F): HA 4.381 4.381 4.149 0.232 RESID 21 (F): CA 59.890 59.890 61.141 -1.251 RESID 21 (F): H 8.065 8.065 7.679 0.386 RESID 22 (A): N 120.586 120.586 119.974 0.612 RESID 22 (A): HA 4.027 4.027 4.154 -0.127 RESID 22 (A): CA 54.630 54.630 54.237 0.393 RESID 22 (A): H 8.161 8.161 8.137 0.024 RESID 23 (A): N 118.530 118.530 122.342 -3.812 RESID 23 (A): HA 4.036 4.036 4.167 -0.131 RESID 23 (A): CA 54.720 54.720 54.602 0.118 RESID 23 (A): H 7.955 7.955 8.402 -0.447 RESID 24 (G): N 103.400 103.400 105.167 -1.767 RESID 24 (G): CA 46.650 46.650 44.781 1.869 RESID 24 (G): H 7.990 7.990 7.808 0.182 RESID 25 (L): N 118.196 118.196 119.111 -0.915 RESID 25 (L): HA 4.154 4.154 4.239 -0.085 RESID 25 (L): CA 56.550 56.550 57.364 -0.814 RESID 25 (L): H 7.650 7.650 7.425 0.225 RESID 26 (L): N 116.901 116.901 120.130 -3.229 RESID 26 (L): HA 4.256 4.256 4.086 0.170 RESID 26 (L): CA 55.730 55.730 56.679 -0.949 RESID 26 (L): H 7.638 7.638 8.056 -0.418 RESID 27 (L): N 117.617 117.617 118.171 -0.554 RESID 27 (L): HA 4.338 4.338 4.153 0.185 RESID 27 (L): CA 54.950 54.950 54.929 0.021 RESID 27 (L): H 7.673 7.673 7.802 -0.129 N HA C CA CB H RESID 3 (G): 2.112 ----- ----- 2.030 ----- 0.657 RESID 4 (M): -1.289 -0.197 ----- 1.570 ----- -0.153 RESID 5 (G): 1.382 ----- ----- 1.501 ----- -0.459 RESID 6 (V): -3.332 -0.376 ----- 2.679 ----- 0.957 RESID 7 (T): -0.243 -0.095 ----- 2.426 ----- 0.030 RESID 8 (Y): -0.554 -0.104 ----- 0.671 ----- 0.211 RESID 9 (L): 0.676 -0.466 ----- 2.919 ----- 0.465 RESID 10 (A): -1.833 -0.292 ----- 0.364 ----- 0.344 RESID 11 (L): 0.396 -0.085 ----- 4.140 ----- 0.614 RESID 12 (L): 0.865 -0.158 ----- 1.721 ----- 0.445 RESID 13 (A): -0.505 -0.412 ----- 1.524 ----- 0.554 RESID 14 (A): -2.706 -0.044 ----- 0.707 ----- 0.450 RESID 15 (F): 1.217 0.022 ----- -0.016 ----- 0.277 RESID 16 (K): -5.315 0.083 ----- -1.556 ----- -0.200 RESID 17 (V): 1.060 -0.413 ----- 2.306 ----- -0.066 RESID 18 (R): -2.290 0.130 ----- -1.749 ----- 0.024 RESID 19 (P): ----- -0.275 ----- 0.348 ----- ----- RESID 20 (T): -4.298 0.115 ----- -2.622 ----- -0.666 RESID 21 (F): -0.687 0.232 ----- -1.251 ----- 0.386 RESID 22 (A): 0.612 -0.127 ----- 0.393 ----- 0.024 RESID 23 (A): -3.812 -0.131 ----- 0.118 ----- -0.447 RESID 24 (G): -1.767 ----- ----- 1.869 ----- 0.182 RESID 25 (L): -0.915 -0.085 ----- -0.814 ----- 0.225 RESID 26 (L): -3.229 0.170 ----- -0.949 ----- -0.418 RESID 27 (L): -0.554 0.185 ----- 0.021 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.203 ppm Count: 24 Average Difference: 1.042 +/- 1.982 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 29 Average Difference: 0.114 +/- 0.206 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: 1.742 ppm Count: 26 Average Difference: -0.730 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 25 Average Difference: -0.135 +/- 0.397 ppm