For BMRB entry 25363: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.322 -0.002 RESID 2 (R): CA 56.600 56.600 57.011 -0.411 RESID 2 (R): CB 30.300 30.300 30.220 0.080 RESID 2 (R): H 8.960 8.960 8.623 0.337 RESID 3 (F): HA 4.500 4.500 4.662 -0.162 RESID 3 (F): CA 59.500 59.500 59.735 -0.235 RESID 3 (F): H 8.640 8.640 8.070 0.570 RESID 4 (K): HA 3.980 3.980 3.678 0.302 RESID 4 (K): CA 59.600 59.600 59.630 -0.030 RESID 4 (K): H 8.270 8.270 7.750 0.520 RESID 5 (K): HA 4.050 4.050 4.094 -0.044 RESID 5 (K): CA 58.800 58.800 58.865 -0.065 RESID 5 (K): H 8.230 8.230 7.519 0.711 RESID 6 (F): HA 4.350 4.350 4.272 0.078 RESID 6 (F): H 8.040 8.040 7.852 0.188 RESID 7 (F): HA 4.130 4.130 3.742 0.388 RESID 7 (F): CA 60.300 60.300 61.124 -0.824 RESID 7 (F): H 8.590 8.590 8.326 0.264 RESID 8 (K): HA 3.850 3.850 3.623 0.227 RESID 8 (K): CA 59.400 59.400 58.748 0.652 RESID 8 (K): H 8.120 8.120 7.706 0.414 RESID 9 (K): HA 4.090 4.090 4.108 -0.018 RESID 9 (K): CA 58.400 58.400 58.674 -0.274 RESID 9 (K): H 7.620 7.620 7.338 0.282 RESID 10 (V): HA 3.740 3.740 3.476 0.264 RESID 10 (V): CA 64.500 64.500 66.399 -1.899 RESID 10 (V): CB 31.300 31.300 30.852 0.448 RESID 10 (V): H 7.960 7.960 7.993 -0.033 RESID 11 (K): HA 3.670 3.670 3.865 -0.195 RESID 11 (K): H 8.240 8.240 7.593 0.647 RESID 12 (K): HA 3.980 3.980 4.119 -0.139 RESID 12 (K): CA 59.200 59.200 58.808 0.392 RESID 12 (K): H 7.870 7.870 7.447 0.423 RESID 13 (S): HA 4.250 4.250 4.247 0.003 RESID 13 (S): CA 61.200 61.200 61.939 -0.739 RESID 13 (S): CB 62.500 62.500 63.176 -0.676 RESID 13 (S): H 7.980 7.980 7.563 0.417 RESID 14 (V): HA 3.640 3.640 3.658 -0.018 RESID 14 (V): CA 66.100 66.100 66.160 -0.060 RESID 14 (V): CB 31.000 31.000 31.389 -0.389 RESID 14 (V): H 8.460 8.460 8.481 -0.021 RESID 15 (K): HA 3.830 3.830 3.945 -0.115 RESID 15 (K): CA 60.300 60.300 59.532 0.768 RESID 15 (K): H 8.330 8.330 7.541 0.789 RESID 16 (K): HA 4.020 4.020 4.165 -0.145 RESID 16 (K): CA 58.900 58.900 58.799 0.101 RESID 16 (K): H 7.760 7.760 7.672 0.088 RESID 17 (R): HA 4.210 4.210 4.127 0.083 RESID 17 (R): CA 57.300 57.300 58.621 -1.321 RESID 17 (R): CB 29.600 29.600 29.710 -0.110 RESID 17 (R): H 7.730 7.730 7.481 0.249 RESID 18 (L): HA 4.160 4.160 3.987 0.173 RESID 18 (L): CA 56.800 56.800 57.826 -1.026 RESID 18 (L): H 8.390 8.390 8.253 0.137 RESID 19 (K): HA 4.070 4.070 4.049 0.021 RESID 19 (K): CA 58.500 58.500 59.212 -0.712 RESID 19 (K): H 7.930 7.930 7.674 0.256 RESID 20 (K): HA 4.160 4.160 4.171 -0.011 RESID 20 (K): CA 57.400 57.400 58.409 -1.009 RESID 20 (K): H 7.450 7.450 7.624 -0.174 RESID 21 (I): HA 3.890 3.890 3.768 0.122 RESID 21 (I): CA 62.600 62.600 63.512 -0.912 RESID 21 (I): CB 38.300 38.300 38.200 0.100 RESID 21 (I): H 7.600 7.600 7.410 0.190 RESID 22 (F): HA 4.630 4.630 4.602 0.028 RESID 22 (F): CA 57.400 57.400 57.453 -0.053 RESID 22 (F): H 7.940 7.940 7.737 0.203 RESID 23 (K): HA 4.280 4.280 4.425 -0.145 RESID 23 (K): CA 56.400 56.400 56.117 0.283 RESID 23 (K): H 7.820 7.820 7.684 0.136 RESID 24 (K): HA 4.620 4.620 4.510 0.110 RESID 24 (K): CA 53.700 53.700 55.070 -1.370 RESID 24 (K): H 8.030 8.030 7.711 0.319 RESID 25 (P): HA 4.410 4.410 4.383 0.027 RESID 25 (P): CA 63.000 63.000 64.879 -1.879 RESID 25 (P): CB 31.200 31.200 32.154 -0.953 RESID 26 (M): HA 4.500 4.500 4.372 0.128 RESID 26 (M): CA 55.100 55.100 56.553 -1.453 RESID 26 (M): CB 33.100 33.100 32.861 0.239 RESID 26 (M): H 8.420 8.420 7.772 0.648 RESID 27 (V): HA 4.160 4.160 4.004 0.156 RESID 27 (V): CA 61.600 61.600 63.013 -1.413 RESID 27 (V): CB 32.300 32.300 32.270 0.030 RESID 27 (V): H 8.210 8.210 7.655 0.555 RESID 28 (I): HA 4.150 4.150 4.330 -0.180 RESID 28 (I): CA 60.800 60.800 60.102 0.698 RESID 28 (I): CB 38.200 38.200 38.920 -0.720 RESID 28 (I): H 8.290 8.290 8.185 0.105 RESID 29 (G): CA 45.100 45.100 45.042 0.058 RESID 29 (G): H 8.560 8.560 8.682 -0.122 RESID 30 (V): HA 4.270 4.270 4.443 -0.173 RESID 30 (V): CA 60.900 60.900 60.897 0.003 RESID 30 (V): CB 32.900 32.900 33.674 -0.774 RESID 30 (V): H 7.660 7.660 7.608 0.052 RESID 31 (T): HA 4.350 4.350 4.530 -0.180 RESID 31 (T): CA 61.300 61.300 61.240 0.060 RESID 31 (T): CB 69.000 69.000 70.154 -1.154 RESID 31 (T): H 8.260 8.260 8.112 0.148 RESID 32 (I): HA 4.320 4.320 4.342 -0.022 RESID 32 (I): CA 57.800 57.800 59.499 -1.699 RESID 32 (I): CB 37.700 37.700 39.163 -1.463 RESID 32 (I): H 8.310 8.310 8.392 -0.082 RESID 33 (P): HA 4.470 4.470 4.604 -0.134 RESID 33 (P): CA 62.900 62.900 63.196 -0.296 RESID 33 (P): CB 30.400 30.400 30.899 -0.499 N HA C CA CB H RESID 3 (F): ----- -0.162 ----- -0.235 ----- 0.570 RESID 4 (K): ----- 0.302 ----- -0.030 ----- 0.520 RESID 5 (K): ----- -0.044 ----- -0.065 ----- 0.711 RESID 6 (F): ----- 0.078 ----- ----- ----- 0.188 RESID 7 (F): ----- 0.388 ----- -0.824 ----- 0.264 RESID 8 (K): ----- 0.227 ----- 0.652 ----- 0.414 RESID 9 (K): ----- -0.018 ----- -0.274 ----- 0.282 RESID 10 (V): ----- 0.264 ----- -1.899 0.448 -0.033 RESID 11 (K): ----- -0.195 ----- ----- ----- 0.647 RESID 12 (K): ----- -0.139 ----- 0.392 ----- 0.423 RESID 13 (S): ----- 0.003 ----- -0.739 -0.676 0.417 RESID 14 (V): ----- -0.018 ----- -0.060 -0.389 -0.021 RESID 15 (K): ----- -0.115 ----- 0.768 ----- 0.789 RESID 16 (K): ----- -0.145 ----- 0.101 ----- 0.088 RESID 17 (R): ----- 0.083 ----- -1.321 -0.110 0.249 RESID 18 (L): ----- 0.173 ----- -1.026 ----- 0.137 RESID 19 (K): ----- 0.021 ----- -0.712 ----- 0.256 RESID 20 (K): ----- -0.011 ----- -1.009 ----- -0.174 RESID 21 (I): ----- 0.122 ----- -0.912 0.100 0.190 RESID 22 (F): ----- 0.028 ----- -0.053 ----- 0.203 RESID 23 (K): ----- -0.145 ----- 0.283 ----- 0.136 RESID 24 (K): ----- 0.110 ----- -1.370 ----- 0.319 RESID 25 (P): ----- 0.027 ----- -1.879 -0.953 ----- RESID 26 (M): ----- 0.128 ----- -1.453 0.239 0.648 RESID 27 (V): ----- 0.156 ----- -1.413 0.030 0.555 RESID 28 (I): ----- -0.180 ----- 0.698 -0.720 0.105 RESID 29 (G): ----- ----- ----- 0.058 ----- -0.122 RESID 30 (V): ----- -0.173 ----- 0.003 -0.774 0.052 RESID 31 (T): ----- -0.180 ----- 0.060 -1.154 0.148 RESID 32 (I): ----- -0.022 ----- -1.699 -1.463 -0.082 RESID 33 (P): ----- -0.134 ----- -0.296 -0.499 ----- 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: 33 Average Difference: -0.027 +/- 0.159 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: 0.904 ppm Count: 30 Average Difference: 0.489 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 0.689 ppm Count: 14 Average Difference: 0.417 +/- 0.569 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 30 Average Difference: -0.274 +/- 0.255 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.261 0.059 RESID 2 (R): CA 56.600 56.600 57.977 -1.377 RESID 2 (R): CB 30.300 30.300 29.953 0.346 RESID 2 (R): H 8.960 8.960 8.476 0.484 RESID 3 (F): HA 4.500 4.500 4.565 -0.065 RESID 3 (F): CA 59.500 59.500 59.992 -0.492 RESID 3 (F): H 8.640 8.640 8.096 0.544 RESID 4 (K): HA 3.980 3.980 3.651 0.329 RESID 4 (K): CA 59.600 59.600 59.816 -0.216 RESID 4 (K): H 8.270 8.270 7.533 0.737 RESID 5 (K): HA 4.050 4.050 4.101 -0.051 RESID 5 (K): CA 58.800 58.800 59.044 -0.244 RESID 5 (K): H 8.230 8.230 7.556 0.674 RESID 6 (F): HA 4.350 4.350 4.263 0.087 RESID 6 (F): H 8.040 8.040 7.852 0.188 RESID 7 (F): HA 4.130 4.130 3.744 0.386 RESID 7 (F): CA 60.300 60.300 61.345 -1.045 RESID 7 (F): H 8.590 8.590 8.333 0.257 RESID 8 (K): HA 3.850 3.850 3.653 0.197 RESID 8 (K): CA 59.400 59.400 58.373 1.027 RESID 8 (K): H 8.120 8.120 7.766 0.354 RESID 9 (K): HA 4.090 4.090 4.144 -0.054 RESID 9 (K): CA 58.400 58.400 58.551 -0.151 RESID 9 (K): H 7.620 7.620 7.443 0.177 RESID 10 (V): HA 3.740 3.740 3.488 0.252 RESID 10 (V): CA 64.500 64.500 65.472 -0.972 RESID 10 (V): CB 31.300 31.300 30.541 0.759 RESID 10 (V): H 7.960 7.960 7.831 0.129 RESID 11 (K): HA 3.670 3.670 3.876 -0.206 RESID 11 (K): H 8.240 8.240 7.639 0.601 RESID 12 (K): HA 3.980 3.980 4.077 -0.097 RESID 12 (K): CA 59.200 59.200 59.172 0.028 RESID 12 (K): H 7.870 7.870 7.232 0.638 RESID 13 (S): HA 4.250 4.250 4.266 -0.016 RESID 13 (S): CA 61.200 61.200 61.055 0.145 RESID 13 (S): CB 62.500 62.500 63.072 -0.572 RESID 13 (S): H 7.980 7.980 7.620 0.360 RESID 14 (V): HA 3.640 3.640 3.542 0.098 RESID 14 (V): CA 66.100 66.100 66.242 -0.142 RESID 14 (V): CB 31.000 31.000 31.390 -0.390 RESID 14 (V): H 8.460 8.460 8.391 0.069 RESID 15 (K): HA 3.830 3.830 3.916 -0.086 RESID 15 (K): CA 60.300 60.300 59.851 0.449 RESID 15 (K): H 8.330 8.330 7.659 0.671 RESID 16 (K): HA 4.020 4.020 4.028 -0.008 RESID 16 (K): CA 58.900 58.900 59.203 -0.303 RESID 16 (K): H 7.760 7.760 7.759 0.001 RESID 17 (R): HA 4.210 4.210 4.161 0.049 RESID 17 (R): CA 57.300 57.300 58.051 -0.751 RESID 17 (R): CB 29.600 29.600 29.922 -0.322 RESID 17 (R): H 7.730 7.730 7.709 0.021 RESID 18 (L): HA 4.160 4.160 4.080 0.080 RESID 18 (L): CA 56.800 56.800 57.968 -1.168 RESID 18 (L): H 8.390 8.390 8.174 0.216 RESID 19 (K): HA 4.070 4.070 4.001 0.069 RESID 19 (K): CA 58.500 58.500 59.336 -0.835 RESID 19 (K): H 7.930 7.930 8.147 -0.217 RESID 20 (K): HA 4.160 4.160 4.190 -0.030 RESID 20 (K): CA 57.400 57.400 58.385 -0.985 RESID 20 (K): H 7.450 7.450 7.544 -0.094 RESID 21 (I): HA 3.890 3.890 3.786 0.104 RESID 21 (I): CA 62.600 62.600 63.783 -1.183 RESID 21 (I): CB 38.300 38.300 38.213 0.087 RESID 21 (I): H 7.600 7.600 7.385 0.215 RESID 22 (F): HA 4.630 4.630 4.539 0.091 RESID 22 (F): CA 57.400 57.400 57.476 -0.076 RESID 22 (F): H 7.940 7.940 8.053 -0.113 RESID 23 (K): HA 4.280 4.280 4.242 0.038 RESID 23 (K): CA 56.400 56.400 57.375 -0.975 RESID 23 (K): H 7.820 7.820 7.806 0.014 RESID 24 (K): HA 4.620 4.620 4.402 0.218 RESID 24 (K): CA 53.700 53.700 55.043 -1.343 RESID 24 (K): H 8.030 8.030 8.058 -0.028 RESID 25 (P): HA 4.410 4.410 4.513 -0.103 RESID 25 (P): CA 63.000 63.000 63.369 -0.369 RESID 25 (P): CB 31.200 31.200 31.572 -0.371 RESID 26 (M): HA 4.500 4.500 4.331 0.169 RESID 26 (M): CA 55.100 55.100 57.791 -2.691 RESID 26 (M): CB 33.100 33.100 33.111 -0.011 RESID 26 (M): H 8.420 8.420 8.789 -0.369 RESID 27 (V): HA 4.160 4.160 4.186 -0.026 RESID 27 (V): CA 61.600 61.600 61.893 -0.293 RESID 27 (V): CB 32.300 32.300 34.021 -1.721 RESID 27 (V): H 8.210 8.210 7.898 0.312 RESID 28 (I): HA 4.150 4.150 4.521 -0.371 RESID 28 (I): CA 60.800 60.800 60.507 0.293 RESID 28 (I): CB 38.200 38.200 38.798 -0.598 RESID 28 (I): H 8.290 8.290 8.266 0.024 RESID 29 (G): CA 45.100 45.100 44.943 0.157 RESID 29 (G): H 8.560 8.560 8.795 -0.235 RESID 30 (V): HA 4.270 4.270 4.438 -0.168 RESID 30 (V): CA 60.900 60.900 61.285 -0.385 RESID 30 (V): CB 32.900 32.900 33.942 -1.042 RESID 30 (V): H 7.660 7.660 7.287 0.373 RESID 31 (T): HA 4.350 4.350 4.561 -0.211 RESID 31 (T): CA 61.300 61.300 60.906 0.394 RESID 31 (T): CB 69.000 69.000 70.691 -1.691 RESID 31 (T): H 8.260 8.260 7.988 0.272 RESID 32 (I): HA 4.320 4.320 4.136 0.184 RESID 32 (I): CA 57.800 57.800 60.306 -2.506 RESID 32 (I): CB 37.700 37.700 38.551 -0.851 RESID 32 (I): H 8.310 8.310 8.470 -0.160 RESID 33 (P): HA 4.470 4.470 4.364 0.106 RESID 33 (P): CA 62.900 62.900 63.672 -0.772 RESID 33 (P): CB 30.400 30.400 31.881 -1.481 N HA C CA CB H RESID 3 (F): ----- -0.065 ----- -0.492 ----- 0.544 RESID 4 (K): ----- 0.329 ----- -0.216 ----- 0.737 RESID 5 (K): ----- -0.051 ----- -0.244 ----- 0.674 RESID 6 (F): ----- 0.087 ----- ----- ----- 0.188 RESID 7 (F): ----- 0.386 ----- -1.045 ----- 0.257 RESID 8 (K): ----- 0.197 ----- 1.027 ----- 0.354 RESID 9 (K): ----- -0.054 ----- -0.151 ----- 0.177 RESID 10 (V): ----- 0.252 ----- -0.972 0.759 0.129 RESID 11 (K): ----- -0.206 ----- ----- ----- 0.601 RESID 12 (K): ----- -0.097 ----- 0.028 ----- 0.638 RESID 13 (S): ----- -0.016 ----- 0.145 -0.572 0.360 RESID 14 (V): ----- 0.098 ----- -0.142 -0.390 0.069 RESID 15 (K): ----- -0.086 ----- 0.449 ----- 0.671 RESID 16 (K): ----- -0.008 ----- -0.303 ----- 0.001 RESID 17 (R): ----- 0.049 ----- -0.751 -0.322 0.021 RESID 18 (L): ----- 0.080 ----- -1.168 ----- 0.216 RESID 19 (K): ----- 0.069 ----- -0.835 ----- -0.217 RESID 20 (K): ----- -0.030 ----- -0.985 ----- -0.094 RESID 21 (I): ----- 0.104 ----- -1.183 0.087 0.215 RESID 22 (F): ----- 0.091 ----- -0.076 ----- -0.113 RESID 23 (K): ----- 0.038 ----- -0.975 ----- 0.014 RESID 24 (K): ----- 0.218 ----- -1.343 ----- -0.028 RESID 25 (P): ----- -0.103 ----- -0.369 -0.371 ----- RESID 26 (M): ----- 0.169 ----- -2.691 -0.011 -0.369 RESID 27 (V): ----- -0.026 ----- -0.293 -1.721 0.312 RESID 28 (I): ----- -0.371 ----- 0.293 -0.598 0.024 RESID 29 (G): ----- ----- ----- 0.157 ----- -0.235 RESID 30 (V): ----- -0.168 ----- -0.385 -1.042 0.373 RESID 31 (T): ----- -0.211 ----- 0.394 -1.691 0.272 RESID 32 (I): ----- 0.184 ----- -2.506 -0.851 -0.160 RESID 33 (P): ----- 0.106 ----- -0.772 -1.481 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 33 Average Difference: -0.045 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 30 Average Difference: 0.559 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 14 Average Difference: 0.561 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 30 Average Difference: -0.204 +/- 0.299 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.308 0.012 RESID 2 (R): CA 56.600 56.600 57.604 -1.004 RESID 2 (R): CB 30.300 30.300 30.391 -0.091 RESID 2 (R): H 8.960 8.960 8.595 0.365 RESID 3 (F): HA 4.500 4.500 4.656 -0.156 RESID 3 (F): CA 59.500 59.500 59.559 -0.059 RESID 3 (F): H 8.640 8.640 8.036 0.604 RESID 4 (K): HA 3.980 3.980 3.663 0.317 RESID 4 (K): CA 59.600 59.600 59.522 0.078 RESID 4 (K): H 8.270 8.270 7.710 0.560 RESID 5 (K): HA 4.050 4.050 4.101 -0.051 RESID 5 (K): CA 58.800 58.800 58.831 -0.031 RESID 5 (K): H 8.230 8.230 7.507 0.723 RESID 6 (F): HA 4.350 4.350 4.248 0.102 RESID 6 (F): H 8.040 8.040 7.844 0.196 RESID 7 (F): HA 4.130 4.130 3.777 0.353 RESID 7 (F): CA 60.300 60.300 61.029 -0.729 RESID 7 (F): H 8.590 8.590 8.362 0.228 RESID 8 (K): HA 3.850 3.850 3.657 0.193 RESID 8 (K): CA 59.400 59.400 58.046 1.354 RESID 8 (K): H 8.120 8.120 7.704 0.416 RESID 9 (K): HA 4.090 4.090 4.126 -0.036 RESID 9 (K): CA 58.400 58.400 58.542 -0.142 RESID 9 (K): H 7.620 7.620 7.516 0.104 RESID 10 (V): HA 3.740 3.740 3.428 0.312 RESID 10 (V): CA 64.500 64.500 66.485 -1.985 RESID 10 (V): CB 31.300 31.300 31.246 0.054 RESID 10 (V): H 7.960 7.960 7.909 0.051 RESID 11 (K): HA 3.670 3.670 3.899 -0.229 RESID 11 (K): H 8.240 8.240 7.477 0.763 RESID 12 (K): HA 3.980 3.980 4.102 -0.122 RESID 12 (K): CA 59.200 59.200 58.926 0.274 RESID 12 (K): H 7.870 7.870 7.256 0.614 RESID 13 (S): HA 4.250 4.250 4.241 0.009 RESID 13 (S): CA 61.200 61.200 61.817 -0.617 RESID 13 (S): CB 62.500 62.500 63.215 -0.715 RESID 13 (S): H 7.980 7.980 7.643 0.337 RESID 14 (V): HA 3.640 3.640 3.634 0.006 RESID 14 (V): CA 66.100 66.100 66.241 -0.141 RESID 14 (V): CB 31.000 31.000 31.280 -0.280 RESID 14 (V): H 8.460 8.460 8.373 0.087 RESID 15 (K): HA 3.830 3.830 3.905 -0.075 RESID 15 (K): CA 60.300 60.300 59.774 0.526 RESID 15 (K): H 8.330 8.330 7.546 0.784 RESID 16 (K): HA 4.020 4.020 4.071 -0.051 RESID 16 (K): CA 58.900 58.900 59.173 -0.273 RESID 16 (K): H 7.760 7.760 7.718 0.042 RESID 17 (R): HA 4.210 4.210 4.096 0.114 RESID 17 (R): CA 57.300 57.300 58.642 -1.342 RESID 17 (R): CB 29.600 29.600 29.847 -0.247 RESID 17 (R): H 7.730 7.730 7.462 0.268 RESID 18 (L): HA 4.160 4.160 4.098 0.062 RESID 18 (L): CA 56.800 56.800 57.690 -0.890 RESID 18 (L): H 8.390 8.390 8.095 0.295 RESID 19 (K): HA 4.070 4.070 3.999 0.071 RESID 19 (K): CA 58.500 58.500 59.440 -0.940 RESID 19 (K): H 7.930 7.930 7.632 0.298 RESID 20 (K): HA 4.160 4.160 4.189 -0.029 RESID 20 (K): CA 57.400 57.400 58.001 -0.601 RESID 20 (K): H 7.450 7.450 7.535 -0.085 RESID 21 (I): HA 3.890 3.890 3.809 0.081 RESID 21 (I): CA 62.600 62.600 63.889 -1.288 RESID 21 (I): CB 38.300 38.300 38.179 0.121 RESID 21 (I): H 7.600 7.600 7.337 0.263 RESID 22 (F): HA 4.630 4.630 4.536 0.094 RESID 22 (F): CA 57.400 57.400 57.783 -0.383 RESID 22 (F): H 7.940 7.940 8.068 -0.128 RESID 23 (K): HA 4.280 4.280 4.283 -0.003 RESID 23 (K): CA 56.400 56.400 56.960 -0.560 RESID 23 (K): H 7.820 7.820 7.622 0.198 RESID 24 (K): HA 4.620 4.620 4.385 0.235 RESID 24 (K): CA 53.700 53.700 55.682 -1.982 RESID 24 (K): H 8.030 8.030 7.969 0.061 RESID 25 (P): HA 4.410 4.410 4.355 0.055 RESID 25 (P): CA 63.000 63.000 64.938 -1.938 RESID 25 (P): CB 31.200 31.200 31.906 -0.706 RESID 26 (M): HA 4.500 4.500 4.307 0.193 RESID 26 (M): CA 55.100 55.100 56.315 -1.215 RESID 26 (M): CB 33.100 33.100 32.756 0.344 RESID 26 (M): H 8.420 8.420 7.700 0.720 RESID 27 (V): HA 4.160 4.160 4.095 0.065 RESID 27 (V): CA 61.600 61.600 63.592 -1.992 RESID 27 (V): CB 32.300 32.300 32.688 -0.388 RESID 27 (V): H 8.210 8.210 7.515 0.695 RESID 28 (I): HA 4.150 4.150 4.366 -0.216 RESID 28 (I): CA 60.800 60.800 60.218 0.582 RESID 28 (I): CB 38.200 38.200 38.120 0.080 RESID 28 (I): H 8.290 8.290 8.332 -0.042 RESID 29 (G): CA 45.100 45.100 44.775 0.325 RESID 29 (G): H 8.560 8.560 8.696 -0.136 RESID 30 (V): HA 4.270 4.270 4.504 -0.234 RESID 30 (V): CA 60.900 60.900 61.322 -0.422 RESID 30 (V): CB 32.900 32.900 33.476 -0.576 RESID 30 (V): H 7.660 7.660 7.620 0.040 RESID 31 (T): HA 4.350 4.350 4.552 -0.202 RESID 31 (T): CA 61.300 61.300 61.285 0.015 RESID 31 (T): CB 69.000 69.000 70.192 -1.192 RESID 31 (T): H 8.260 8.260 8.250 0.010 RESID 32 (I): HA 4.320 4.320 4.274 0.046 RESID 32 (I): CA 57.800 57.800 60.089 -2.289 RESID 32 (I): CB 37.700 37.700 38.388 -0.688 RESID 32 (I): H 8.310 8.310 8.662 -0.352 RESID 33 (P): HA 4.470 4.470 4.394 0.076 RESID 33 (P): CA 62.900 62.900 63.642 -0.742 RESID 33 (P): CB 30.400 30.400 31.836 -1.436 N HA C CA CB H RESID 3 (F): ----- -0.156 ----- -0.059 ----- 0.604 RESID 4 (K): ----- 0.317 ----- 0.078 ----- 0.560 RESID 5 (K): ----- -0.051 ----- -0.031 ----- 0.723 RESID 6 (F): ----- 0.102 ----- ----- ----- 0.196 RESID 7 (F): ----- 0.353 ----- -0.729 ----- 0.228 RESID 8 (K): ----- 0.193 ----- 1.354 ----- 0.416 RESID 9 (K): ----- -0.036 ----- -0.142 ----- 0.104 RESID 10 (V): ----- 0.312 ----- -1.985 0.054 0.051 RESID 11 (K): ----- -0.229 ----- ----- ----- 0.763 RESID 12 (K): ----- -0.122 ----- 0.274 ----- 0.614 RESID 13 (S): ----- 0.009 ----- -0.617 -0.715 0.337 RESID 14 (V): ----- 0.006 ----- -0.141 -0.280 0.087 RESID 15 (K): ----- -0.075 ----- 0.526 ----- 0.784 RESID 16 (K): ----- -0.051 ----- -0.273 ----- 0.042 RESID 17 (R): ----- 0.114 ----- -1.342 -0.247 0.268 RESID 18 (L): ----- 0.062 ----- -0.890 ----- 0.295 RESID 19 (K): ----- 0.071 ----- -0.940 ----- 0.298 RESID 20 (K): ----- -0.029 ----- -0.601 ----- -0.085 RESID 21 (I): ----- 0.081 ----- -1.288 0.121 0.263 RESID 22 (F): ----- 0.094 ----- -0.383 ----- -0.128 RESID 23 (K): ----- -0.003 ----- -0.560 ----- 0.198 RESID 24 (K): ----- 0.235 ----- -1.982 ----- 0.061 RESID 25 (P): ----- 0.055 ----- -1.938 -0.706 ----- RESID 26 (M): ----- 0.193 ----- -1.215 0.344 0.720 RESID 27 (V): ----- 0.065 ----- -1.992 -0.388 0.695 RESID 28 (I): ----- -0.216 ----- 0.582 0.080 -0.042 RESID 29 (G): ----- ----- ----- 0.325 ----- -0.136 RESID 30 (V): ----- -0.234 ----- -0.422 -0.576 0.040 RESID 31 (T): ----- -0.202 ----- 0.015 -1.192 0.010 RESID 32 (I): ----- 0.046 ----- -2.289 -0.688 -0.352 RESID 33 (P): ----- 0.076 ----- -0.742 -1.436 ----- 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: 33 Average Difference: -0.041 +/- 0.155 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: 1.059 ppm Count: 30 Average Difference: 0.614 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.640 ppm Count: 14 Average Difference: 0.409 +/- 0.512 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 30 Average Difference: -0.266 +/- 0.306 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.503 -0.183 RESID 2 (R): CA 56.600 56.600 57.740 -1.141 RESID 2 (R): CB 30.300 30.300 30.243 0.057 RESID 2 (R): H 8.960 8.960 8.565 0.395 RESID 3 (F): HA 4.500 4.500 4.589 -0.089 RESID 3 (F): CA 59.500 59.500 59.875 -0.375 RESID 3 (F): H 8.640 8.640 8.151 0.489 RESID 4 (K): HA 3.980 3.980 3.645 0.335 RESID 4 (K): CA 59.600 59.600 59.636 -0.036 RESID 4 (K): H 8.270 8.270 7.655 0.615 RESID 5 (K): HA 4.050 4.050 4.097 -0.047 RESID 5 (K): CA 58.800 58.800 58.910 -0.110 RESID 5 (K): H 8.230 8.230 7.595 0.635 RESID 6 (F): HA 4.350 4.350 4.279 0.071 RESID 6 (F): H 8.040 8.040 7.853 0.187 RESID 7 (F): HA 4.130 4.130 3.735 0.395 RESID 7 (F): CA 60.300 60.300 61.141 -0.841 RESID 7 (F): H 8.590 8.590 8.324 0.266 RESID 8 (K): HA 3.850 3.850 3.677 0.173 RESID 8 (K): CA 59.400 59.400 58.697 0.703 RESID 8 (K): H 8.120 8.120 7.727 0.393 RESID 9 (K): HA 4.090 4.090 4.147 -0.057 RESID 9 (K): CA 58.400 58.400 58.516 -0.116 RESID 9 (K): H 7.620 7.620 7.445 0.175 RESID 10 (V): HA 3.740 3.740 3.527 0.213 RESID 10 (V): CA 64.500 64.500 65.064 -0.564 RESID 10 (V): CB 31.300 31.300 30.431 0.869 RESID 10 (V): H 7.960 7.960 7.849 0.111 RESID 11 (K): HA 3.670 3.670 3.845 -0.175 RESID 11 (K): H 8.240 8.240 7.616 0.624 RESID 12 (K): HA 3.980 3.980 4.128 -0.148 RESID 12 (K): CA 59.200 59.200 58.737 0.463 RESID 12 (K): H 7.870 7.870 7.362 0.508 RESID 13 (S): HA 4.250 4.250 4.218 0.032 RESID 13 (S): CA 61.200 61.200 61.429 -0.229 RESID 13 (S): CB 62.500 62.500 63.231 -0.731 RESID 13 (S): H 7.980 7.980 7.532 0.448 RESID 14 (V): HA 3.640 3.640 3.685 -0.045 RESID 14 (V): CA 66.100 66.100 66.133 -0.033 RESID 14 (V): CB 31.000 31.000 31.244 -0.244 RESID 14 (V): H 8.460 8.460 8.473 -0.013 RESID 15 (K): HA 3.830 3.830 3.905 -0.075 RESID 15 (K): CA 60.300 60.300 59.688 0.612 RESID 15 (K): H 8.330 8.330 7.549 0.781 RESID 16 (K): HA 4.020 4.020 4.019 0.001 RESID 16 (K): CA 58.900 58.900 59.274 -0.374 RESID 16 (K): H 7.760 7.760 7.691 0.069 RESID 17 (R): HA 4.210 4.210 4.120 0.089 RESID 17 (R): CA 57.300 57.300 58.469 -1.169 RESID 17 (R): CB 29.600 29.600 29.745 -0.145 RESID 17 (R): H 7.730 7.730 7.688 0.042 RESID 18 (L): HA 4.160 4.160 4.061 0.099 RESID 18 (L): CA 56.800 56.800 57.674 -0.874 RESID 18 (L): H 8.390 8.390 7.931 0.459 RESID 19 (K): HA 4.070 4.070 4.052 0.018 RESID 19 (K): CA 58.500 58.500 59.389 -0.889 RESID 19 (K): H 7.930 7.930 7.878 0.052 RESID 20 (K): HA 4.160 4.160 4.228 -0.068 RESID 20 (K): CA 57.400 57.400 58.288 -0.888 RESID 20 (K): H 7.450 7.450 7.543 -0.093 RESID 21 (I): HA 3.890 3.890 3.821 0.069 RESID 21 (I): CA 62.600 62.600 63.916 -1.316 RESID 21 (I): CB 38.300 38.300 38.180 0.120 RESID 21 (I): H 7.600 7.600 7.324 0.276 RESID 22 (F): HA 4.630 4.630 4.622 0.008 RESID 22 (F): CA 57.400 57.400 58.018 -0.618 RESID 22 (F): H 7.940 7.940 8.300 -0.360 RESID 23 (K): HA 4.280 4.280 4.365 -0.085 RESID 23 (K): CA 56.400 56.400 57.533 -1.133 RESID 23 (K): H 7.820 7.820 7.985 -0.165 RESID 24 (K): HA 4.620 4.620 4.718 -0.098 RESID 24 (K): CA 53.700 53.700 53.380 0.320 RESID 24 (K): H 8.030 8.030 7.786 0.244 RESID 25 (P): HA 4.410 4.410 4.474 -0.064 RESID 25 (P): CA 63.000 63.000 63.571 -0.571 RESID 25 (P): CB 31.200 31.200 32.144 -0.944 RESID 26 (M): HA 4.500 4.500 4.409 0.091 RESID 26 (M): CA 55.100 55.100 56.098 -0.998 RESID 26 (M): CB 33.100 33.100 33.165 -0.065 RESID 26 (M): H 8.420 8.420 8.869 -0.449 RESID 27 (V): HA 4.160 4.160 4.071 0.089 RESID 27 (V): CA 61.600 61.600 61.875 -0.275 RESID 27 (V): CB 32.300 32.300 32.198 0.102 RESID 27 (V): H 8.210 8.210 7.757 0.453 RESID 28 (I): HA 4.150 4.150 4.345 -0.195 RESID 28 (I): CA 60.800 60.800 60.656 0.144 RESID 28 (I): CB 38.200 38.200 38.462 -0.262 RESID 28 (I): H 8.290 8.290 8.175 0.115 RESID 29 (G): CA 45.100 45.100 44.974 0.126 RESID 29 (G): H 8.560 8.560 8.764 -0.204 RESID 30 (V): HA 4.270 4.270 4.452 -0.182 RESID 30 (V): CA 60.900 60.900 61.112 -0.212 RESID 30 (V): CB 32.900 32.900 33.778 -0.878 RESID 30 (V): H 7.660 7.660 7.606 0.054 RESID 31 (T): HA 4.350 4.350 4.529 -0.179 RESID 31 (T): CA 61.300 61.300 61.356 -0.056 RESID 31 (T): CB 69.000 69.000 69.793 -0.793 RESID 31 (T): H 8.260 8.260 8.162 0.098 RESID 32 (I): HA 4.320 4.320 4.323 -0.003 RESID 32 (I): CA 57.800 57.800 58.929 -1.129 RESID 32 (I): CB 37.700 37.700 38.842 -1.142 RESID 32 (I): H 8.310 8.310 8.401 -0.091 RESID 33 (P): HA 4.470 4.470 4.531 -0.061 RESID 33 (P): CA 62.900 62.900 63.342 -0.442 RESID 33 (P): CB 30.400 30.400 30.515 -0.115 N HA C CA CB H RESID 3 (F): ----- -0.089 ----- -0.375 ----- 0.489 RESID 4 (K): ----- 0.335 ----- -0.036 ----- 0.615 RESID 5 (K): ----- -0.047 ----- -0.110 ----- 0.635 RESID 6 (F): ----- 0.071 ----- ----- ----- 0.187 RESID 7 (F): ----- 0.395 ----- -0.841 ----- 0.266 RESID 8 (K): ----- 0.173 ----- 0.703 ----- 0.393 RESID 9 (K): ----- -0.057 ----- -0.116 ----- 0.175 RESID 10 (V): ----- 0.213 ----- -0.564 0.869 0.111 RESID 11 (K): ----- -0.175 ----- ----- ----- 0.624 RESID 12 (K): ----- -0.148 ----- 0.463 ----- 0.508 RESID 13 (S): ----- 0.032 ----- -0.229 -0.731 0.448 RESID 14 (V): ----- -0.045 ----- -0.033 -0.244 -0.013 RESID 15 (K): ----- -0.075 ----- 0.612 ----- 0.781 RESID 16 (K): ----- 0.001 ----- -0.374 ----- 0.069 RESID 17 (R): ----- 0.089 ----- -1.169 -0.145 0.042 RESID 18 (L): ----- 0.099 ----- -0.874 ----- 0.459 RESID 19 (K): ----- 0.018 ----- -0.889 ----- 0.052 RESID 20 (K): ----- -0.068 ----- -0.888 ----- -0.093 RESID 21 (I): ----- 0.069 ----- -1.316 0.120 0.276 RESID 22 (F): ----- 0.008 ----- -0.618 ----- -0.360 RESID 23 (K): ----- -0.085 ----- -1.133 ----- -0.165 RESID 24 (K): ----- -0.098 ----- 0.320 ----- 0.244 RESID 25 (P): ----- -0.064 ----- -0.571 -0.944 ----- RESID 26 (M): ----- 0.091 ----- -0.998 -0.065 -0.449 RESID 27 (V): ----- 0.089 ----- -0.275 0.102 0.453 RESID 28 (I): ----- -0.195 ----- 0.144 -0.262 0.115 RESID 29 (G): ----- ----- ----- 0.126 ----- -0.204 RESID 30 (V): ----- -0.182 ----- -0.212 -0.878 0.054 RESID 31 (T): ----- -0.179 ----- -0.056 -0.793 0.098 RESID 32 (I): ----- -0.003 ----- -1.129 -1.142 -0.091 RESID 33 (P): ----- -0.061 ----- -0.442 -0.115 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 33 Average Difference: -0.010 +/- 0.149 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: 0.681 ppm Count: 30 Average Difference: 0.401 +/- 0.561 ppm DATA CS_STAT_INFO CB RMS: 0.602 ppm Count: 14 Average Difference: 0.298 +/- 0.543 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 30 Average Difference: -0.204 +/- 0.305 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.402 -0.082 RESID 2 (R): CA 56.600 56.600 57.634 -1.034 RESID 2 (R): CB 30.300 30.300 30.262 0.038 RESID 2 (R): H 8.960 8.960 8.376 0.584 RESID 3 (F): HA 4.500 4.500 4.646 -0.146 RESID 3 (F): CA 59.500 59.500 59.841 -0.341 RESID 3 (F): H 8.640 8.640 8.084 0.556 RESID 4 (K): HA 3.980 3.980 3.670 0.310 RESID 4 (K): CA 59.600 59.600 59.779 -0.179 RESID 4 (K): H 8.270 8.270 7.671 0.599 RESID 5 (K): HA 4.050 4.050 4.095 -0.045 RESID 5 (K): CA 58.800 58.800 58.883 -0.083 RESID 5 (K): H 8.230 8.230 7.536 0.694 RESID 6 (F): HA 4.350 4.350 4.293 0.057 RESID 6 (F): H 8.040 8.040 7.872 0.168 RESID 7 (F): HA 4.130 4.130 3.855 0.275 RESID 7 (F): CA 60.300 60.300 61.506 -1.206 RESID 7 (F): H 8.590 8.590 8.133 0.457 RESID 8 (K): HA 3.850 3.850 3.740 0.110 RESID 8 (K): CA 59.400 59.400 58.337 1.063 RESID 8 (K): H 8.120 8.120 8.059 0.061 RESID 9 (K): HA 4.090 4.090 4.136 -0.046 RESID 9 (K): CA 58.400 58.400 58.661 -0.261 RESID 9 (K): H 7.620 7.620 7.339 0.281 RESID 10 (V): HA 3.740 3.740 3.506 0.234 RESID 10 (V): CA 64.500 64.500 66.345 -1.845 RESID 10 (V): CB 31.300 31.300 30.725 0.575 RESID 10 (V): H 7.960 7.960 8.025 -0.065 RESID 11 (K): HA 3.670 3.670 3.911 -0.241 RESID 11 (K): H 8.240 8.240 7.419 0.821 RESID 12 (K): HA 3.980 3.980 4.082 -0.102 RESID 12 (K): CA 59.200 59.200 59.008 0.192 RESID 12 (K): H 7.870 7.870 7.301 0.569 RESID 13 (S): HA 4.250 4.250 4.235 0.015 RESID 13 (S): CA 61.200 61.200 61.391 -0.191 RESID 13 (S): CB 62.500 62.500 63.272 -0.772 RESID 13 (S): H 7.980 7.980 7.626 0.354 RESID 14 (V): HA 3.640 3.640 3.698 -0.058 RESID 14 (V): CA 66.100 66.100 66.173 -0.073 RESID 14 (V): CB 31.000 31.000 30.940 0.060 RESID 14 (V): H 8.460 8.460 8.446 0.014 RESID 15 (K): HA 3.830 3.830 3.944 -0.114 RESID 15 (K): CA 60.300 60.300 59.855 0.445 RESID 15 (K): H 8.330 8.330 7.652 0.678 RESID 16 (K): HA 4.020 4.020 4.083 -0.063 RESID 16 (K): CA 58.900 58.900 59.049 -0.149 RESID 16 (K): H 7.760 7.760 7.715 0.045 RESID 17 (R): HA 4.210 4.210 4.126 0.084 RESID 17 (R): CA 57.300 57.300 58.194 -0.894 RESID 17 (R): CB 29.600 29.600 29.730 -0.129 RESID 17 (R): H 7.730 7.730 7.450 0.280 RESID 18 (L): HA 4.160 4.160 4.048 0.112 RESID 18 (L): CA 56.800 56.800 58.047 -1.247 RESID 18 (L): H 8.390 8.390 8.287 0.103 RESID 19 (K): HA 4.070 4.070 4.044 0.026 RESID 19 (K): CA 58.500 58.500 59.162 -0.662 RESID 19 (K): H 7.930 7.930 7.585 0.345 RESID 20 (K): HA 4.160 4.160 4.204 -0.044 RESID 20 (K): CA 57.400 57.400 58.186 -0.786 RESID 20 (K): H 7.450 7.450 7.708 -0.258 RESID 21 (I): HA 3.890 3.890 3.784 0.106 RESID 21 (I): CA 62.600 62.600 63.729 -1.129 RESID 21 (I): CB 38.300 38.300 38.214 0.086 RESID 21 (I): H 7.600 7.600 7.383 0.217 RESID 22 (F): HA 4.630 4.630 4.580 0.050 RESID 22 (F): CA 57.400 57.400 57.421 -0.021 RESID 22 (F): H 7.940 7.940 7.766 0.174 RESID 23 (K): HA 4.280 4.280 4.430 -0.150 RESID 23 (K): CA 56.400 56.400 56.434 -0.034 RESID 23 (K): H 7.820 7.820 7.956 -0.136 RESID 24 (K): HA 4.620 4.620 4.698 -0.078 RESID 24 (K): CA 53.700 53.700 53.614 0.086 RESID 24 (K): H 8.030 8.030 7.635 0.395 RESID 25 (P): HA 4.410 4.410 4.531 -0.121 RESID 25 (P): CA 63.000 63.000 63.562 -0.562 RESID 25 (P): CB 31.200 31.200 31.622 -0.422 RESID 26 (M): HA 4.500 4.500 4.429 0.071 RESID 26 (M): CA 55.100 55.100 56.360 -1.260 RESID 26 (M): CB 33.100 33.100 33.300 -0.200 RESID 26 (M): H 8.420 8.420 8.616 -0.196 RESID 27 (V): HA 4.160 4.160 4.039 0.121 RESID 27 (V): CA 61.600 61.600 62.614 -1.014 RESID 27 (V): CB 32.300 32.300 31.997 0.302 RESID 27 (V): H 8.210 8.210 7.950 0.260 RESID 28 (I): HA 4.150 4.150 4.333 -0.183 RESID 28 (I): CA 60.800 60.800 60.396 0.404 RESID 28 (I): CB 38.200 38.200 38.727 -0.527 RESID 28 (I): H 8.290 8.290 8.245 0.045 RESID 29 (G): CA 45.100 45.100 44.883 0.217 RESID 29 (G): H 8.560 8.560 8.760 -0.200 RESID 30 (V): HA 4.270 4.270 4.465 -0.195 RESID 30 (V): CA 60.900 60.900 60.938 -0.038 RESID 30 (V): CB 32.900 32.900 33.256 -0.356 RESID 30 (V): H 7.660 7.660 7.624 0.036 RESID 31 (T): HA 4.350 4.350 4.436 -0.086 RESID 31 (T): CA 61.300 61.300 61.447 -0.147 RESID 31 (T): CB 69.000 69.000 69.759 -0.759 RESID 31 (T): H 8.260 8.260 8.047 0.213 RESID 32 (I): HA 4.320 4.320 4.269 0.051 RESID 32 (I): CA 57.800 57.800 58.811 -1.011 RESID 32 (I): CB 37.700 37.700 39.160 -1.460 RESID 32 (I): H 8.310 8.310 8.434 -0.124 RESID 33 (P): HA 4.470 4.470 4.604 -0.134 RESID 33 (P): CA 62.900 62.900 63.278 -0.378 RESID 33 (P): CB 30.400 30.400 30.355 0.045 N HA C CA CB H RESID 3 (F): ----- -0.146 ----- -0.341 ----- 0.556 RESID 4 (K): ----- 0.310 ----- -0.179 ----- 0.599 RESID 5 (K): ----- -0.045 ----- -0.083 ----- 0.694 RESID 6 (F): ----- 0.057 ----- ----- ----- 0.168 RESID 7 (F): ----- 0.275 ----- -1.206 ----- 0.457 RESID 8 (K): ----- 0.110 ----- 1.063 ----- 0.061 RESID 9 (K): ----- -0.046 ----- -0.261 ----- 0.281 RESID 10 (V): ----- 0.234 ----- -1.845 0.575 -0.065 RESID 11 (K): ----- -0.241 ----- ----- ----- 0.821 RESID 12 (K): ----- -0.102 ----- 0.192 ----- 0.569 RESID 13 (S): ----- 0.015 ----- -0.191 -0.772 0.354 RESID 14 (V): ----- -0.058 ----- -0.073 0.060 0.014 RESID 15 (K): ----- -0.114 ----- 0.445 ----- 0.678 RESID 16 (K): ----- -0.063 ----- -0.149 ----- 0.045 RESID 17 (R): ----- 0.084 ----- -0.894 -0.129 0.280 RESID 18 (L): ----- 0.112 ----- -1.247 ----- 0.103 RESID 19 (K): ----- 0.026 ----- -0.662 ----- 0.345 RESID 20 (K): ----- -0.044 ----- -0.786 ----- -0.258 RESID 21 (I): ----- 0.106 ----- -1.129 0.086 0.217 RESID 22 (F): ----- 0.050 ----- -0.021 ----- 0.174 RESID 23 (K): ----- -0.150 ----- -0.034 ----- -0.136 RESID 24 (K): ----- -0.078 ----- 0.086 ----- 0.395 RESID 25 (P): ----- -0.121 ----- -0.562 -0.422 ----- RESID 26 (M): ----- 0.071 ----- -1.260 -0.200 -0.196 RESID 27 (V): ----- 0.121 ----- -1.014 0.302 0.260 RESID 28 (I): ----- -0.183 ----- 0.404 -0.527 0.045 RESID 29 (G): ----- ----- ----- 0.217 ----- -0.200 RESID 30 (V): ----- -0.195 ----- -0.038 -0.356 0.036 RESID 31 (T): ----- -0.086 ----- -0.147 -0.759 0.213 RESID 32 (I): ----- 0.051 ----- -1.011 -1.460 -0.124 RESID 33 (P): ----- -0.134 ----- -0.378 0.045 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.136 ppm Count: 33 Average Difference: -0.001 +/- 0.138 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: 0.744 ppm Count: 30 Average Difference: 0.405 +/- 0.635 ppm DATA CS_STAT_INFO CB RMS: 0.559 ppm Count: 14 Average Difference: 0.251 +/- 0.519 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 30 Average Difference: -0.232 +/- 0.295 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.520 -0.200 RESID 2 (R): CA 56.600 56.600 56.261 0.339 RESID 2 (R): CB 30.300 30.300 30.248 0.052 RESID 2 (R): H 8.960 8.960 8.660 0.300 RESID 3 (F): HA 4.500 4.500 4.363 0.137 RESID 3 (F): CA 59.500 59.500 59.444 0.056 RESID 3 (F): H 8.640 8.640 8.141 0.499 RESID 4 (K): HA 3.980 3.980 3.619 0.361 RESID 4 (K): CA 59.600 59.600 59.390 0.210 RESID 4 (K): H 8.270 8.270 7.546 0.724 RESID 5 (K): HA 4.050 4.050 4.097 -0.047 RESID 5 (K): CA 58.800 58.800 58.857 -0.057 RESID 5 (K): H 8.230 8.230 7.698 0.532 RESID 6 (F): HA 4.350 4.350 4.282 0.068 RESID 6 (F): H 8.040 8.040 7.856 0.184 RESID 7 (F): HA 4.130 4.130 3.744 0.386 RESID 7 (F): CA 60.300 60.300 61.260 -0.960 RESID 7 (F): H 8.590 8.590 8.323 0.267 RESID 8 (K): HA 3.850 3.850 3.644 0.206 RESID 8 (K): CA 59.400 59.400 58.685 0.715 RESID 8 (K): H 8.120 8.120 7.722 0.398 RESID 9 (K): HA 4.090 4.090 4.115 -0.025 RESID 9 (K): CA 58.400 58.400 58.538 -0.138 RESID 9 (K): H 7.620 7.620 7.387 0.233 RESID 10 (V): HA 3.740 3.740 3.409 0.331 RESID 10 (V): CA 64.500 64.500 66.443 -1.943 RESID 10 (V): CB 31.300 31.300 31.201 0.098 RESID 10 (V): H 7.960 7.960 7.891 0.069 RESID 11 (K): HA 3.670 3.670 3.846 -0.176 RESID 11 (K): H 8.240 8.240 7.580 0.660 RESID 12 (K): HA 3.980 3.980 4.084 -0.104 RESID 12 (K): CA 59.200 59.200 58.953 0.247 RESID 12 (K): H 7.870 7.870 7.427 0.443 RESID 13 (S): HA 4.250 4.250 4.232 0.018 RESID 13 (S): CA 61.200 61.200 61.283 -0.083 RESID 13 (S): CB 62.500 62.500 63.194 -0.694 RESID 13 (S): H 7.980 7.980 7.520 0.460 RESID 14 (V): HA 3.640 3.640 3.604 0.036 RESID 14 (V): CA 66.100 66.100 66.081 0.019 RESID 14 (V): CB 31.000 31.000 31.467 -0.467 RESID 14 (V): H 8.460 8.460 8.499 -0.039 RESID 15 (K): HA 3.830 3.830 3.936 -0.106 RESID 15 (K): CA 60.300 60.300 59.725 0.575 RESID 15 (K): H 8.330 8.330 7.584 0.746 RESID 16 (K): HA 4.020 4.020 4.084 -0.064 RESID 16 (K): CA 58.900 58.900 59.223 -0.323 RESID 16 (K): H 7.760 7.760 7.623 0.137 RESID 17 (R): HA 4.210 4.210 4.108 0.102 RESID 17 (R): CA 57.300 57.300 58.546 -1.246 RESID 17 (R): CB 29.600 29.600 29.806 -0.206 RESID 17 (R): H 7.730 7.730 7.420 0.310 RESID 18 (L): HA 4.160 4.160 4.077 0.083 RESID 18 (L): CA 56.800 56.800 57.716 -0.916 RESID 18 (L): H 8.390 8.390 8.222 0.168 RESID 19 (K): HA 4.070 4.070 4.022 0.048 RESID 19 (K): CA 58.500 58.500 59.351 -0.851 RESID 19 (K): H 7.930 7.930 7.676 0.254 RESID 20 (K): HA 4.160 4.160 4.191 -0.032 RESID 20 (K): CA 57.400 57.400 57.853 -0.453 RESID 20 (K): H 7.450 7.450 7.569 -0.119 RESID 21 (I): HA 3.890 3.890 3.785 0.105 RESID 21 (I): CA 62.600 62.600 63.779 -1.179 RESID 21 (I): CB 38.300 38.300 38.197 0.103 RESID 21 (I): H 7.600 7.600 7.492 0.108 RESID 22 (F): HA 4.630 4.630 4.566 0.064 RESID 22 (F): CA 57.400 57.400 57.485 -0.085 RESID 22 (F): H 7.940 7.940 7.804 0.136 RESID 23 (K): HA 4.280 4.280 4.377 -0.097 RESID 23 (K): CA 56.400 56.400 56.173 0.227 RESID 23 (K): H 7.820 7.820 7.754 0.066 RESID 24 (K): HA 4.620 4.620 4.740 -0.120 RESID 24 (K): CA 53.700 53.700 53.620 0.081 RESID 24 (K): H 8.030 8.030 7.636 0.394 RESID 25 (P): HA 4.410 4.410 4.397 0.013 RESID 25 (P): CA 63.000 63.000 64.987 -1.987 RESID 25 (P): CB 31.200 31.200 31.982 -0.782 RESID 26 (M): HA 4.500 4.500 4.288 0.212 RESID 26 (M): CA 55.100 55.100 56.768 -1.668 RESID 26 (M): CB 33.100 33.100 32.478 0.622 RESID 26 (M): H 8.420 8.420 7.746 0.674 RESID 27 (V): HA 4.160 4.160 4.039 0.121 RESID 27 (V): CA 61.600 61.600 63.154 -1.554 RESID 27 (V): CB 32.300 32.300 32.553 -0.253 RESID 27 (V): H 8.210 8.210 7.561 0.649 RESID 28 (I): HA 4.150 4.150 4.330 -0.180 RESID 28 (I): CA 60.800 60.800 60.209 0.591 RESID 28 (I): CB 38.200 38.200 37.838 0.362 RESID 28 (I): H 8.290 8.290 8.295 -0.005 RESID 29 (G): CA 45.100 45.100 44.934 0.166 RESID 29 (G): H 8.560 8.560 8.751 -0.191 RESID 30 (V): HA 4.270 4.270 4.533 -0.263 RESID 30 (V): CA 60.900 60.900 61.137 -0.237 RESID 30 (V): CB 32.900 32.900 33.411 -0.511 RESID 30 (V): H 7.660 7.660 7.563 0.097 RESID 31 (T): HA 4.350 4.350 4.573 -0.223 RESID 31 (T): CA 61.300 61.300 61.069 0.231 RESID 31 (T): CB 69.000 69.000 70.959 -1.959 RESID 31 (T): H 8.260 8.260 8.095 0.165 RESID 32 (I): HA 4.320 4.320 4.305 0.015 RESID 32 (I): CA 57.800 57.800 59.313 -1.513 RESID 32 (I): CB 37.700 37.700 39.132 -1.432 RESID 32 (I): H 8.310 8.310 8.571 -0.261 RESID 33 (P): HA 4.470 4.470 4.614 -0.144 RESID 33 (P): CA 62.900 62.900 63.230 -0.330 RESID 33 (P): CB 30.400 30.400 30.437 -0.037 N HA C CA CB H RESID 3 (F): ----- 0.137 ----- 0.056 ----- 0.499 RESID 4 (K): ----- 0.361 ----- 0.210 ----- 0.724 RESID 5 (K): ----- -0.047 ----- -0.057 ----- 0.532 RESID 6 (F): ----- 0.068 ----- ----- ----- 0.184 RESID 7 (F): ----- 0.386 ----- -0.960 ----- 0.267 RESID 8 (K): ----- 0.206 ----- 0.715 ----- 0.398 RESID 9 (K): ----- -0.025 ----- -0.138 ----- 0.233 RESID 10 (V): ----- 0.331 ----- -1.943 0.098 0.069 RESID 11 (K): ----- -0.176 ----- ----- ----- 0.660 RESID 12 (K): ----- -0.104 ----- 0.247 ----- 0.443 RESID 13 (S): ----- 0.018 ----- -0.083 -0.694 0.460 RESID 14 (V): ----- 0.036 ----- 0.019 -0.467 -0.039 RESID 15 (K): ----- -0.106 ----- 0.575 ----- 0.746 RESID 16 (K): ----- -0.064 ----- -0.323 ----- 0.137 RESID 17 (R): ----- 0.102 ----- -1.246 -0.206 0.310 RESID 18 (L): ----- 0.083 ----- -0.916 ----- 0.168 RESID 19 (K): ----- 0.048 ----- -0.851 ----- 0.254 RESID 20 (K): ----- -0.032 ----- -0.453 ----- -0.119 RESID 21 (I): ----- 0.105 ----- -1.179 0.103 0.108 RESID 22 (F): ----- 0.064 ----- -0.085 ----- 0.136 RESID 23 (K): ----- -0.097 ----- 0.227 ----- 0.066 RESID 24 (K): ----- -0.120 ----- 0.081 ----- 0.394 RESID 25 (P): ----- 0.013 ----- -1.987 -0.782 ----- RESID 26 (M): ----- 0.212 ----- -1.668 0.622 0.674 RESID 27 (V): ----- 0.121 ----- -1.554 -0.253 0.649 RESID 28 (I): ----- -0.180 ----- 0.591 0.362 -0.005 RESID 29 (G): ----- ----- ----- 0.166 ----- -0.191 RESID 30 (V): ----- -0.263 ----- -0.237 -0.511 0.097 RESID 31 (T): ----- -0.223 ----- 0.231 -1.959 0.165 RESID 32 (I): ----- 0.015 ----- -1.513 -1.432 -0.261 RESID 33 (P): ----- -0.144 ----- -0.330 -0.037 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 33 Average Difference: -0.029 +/- 0.169 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: 0.870 ppm Count: 30 Average Difference: 0.402 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 14 Average Difference: 0.365 +/- 0.693 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 30 Average Difference: -0.269 +/- 0.271 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.514 -0.194 RESID 2 (R): CA 56.600 56.600 55.896 0.704 RESID 2 (R): CB 30.300 30.300 30.203 0.097 RESID 2 (R): H 8.960 8.960 8.560 0.400 RESID 3 (F): HA 4.500 4.500 4.455 0.045 RESID 3 (F): CA 59.500 59.500 59.333 0.168 RESID 3 (F): H 8.640 8.640 8.069 0.571 RESID 4 (K): HA 3.980 3.980 3.667 0.313 RESID 4 (K): CA 59.600 59.600 58.910 0.690 RESID 4 (K): H 8.270 8.270 7.492 0.778 RESID 5 (K): HA 4.050 4.050 4.112 -0.062 RESID 5 (K): CA 58.800 58.800 58.736 0.064 RESID 5 (K): H 8.230 8.230 7.532 0.698 RESID 6 (F): HA 4.350 4.350 4.256 0.094 RESID 6 (F): H 8.040 8.040 7.844 0.196 RESID 7 (F): HA 4.130 4.130 3.755 0.375 RESID 7 (F): CA 60.300 60.300 61.130 -0.830 RESID 7 (F): H 8.590 8.590 8.339 0.251 RESID 8 (K): HA 3.850 3.850 3.610 0.240 RESID 8 (K): CA 59.400 59.400 58.183 1.217 RESID 8 (K): H 8.120 8.120 7.678 0.442 RESID 9 (K): HA 4.090 4.090 4.137 -0.047 RESID 9 (K): CA 58.400 58.400 58.358 0.043 RESID 9 (K): H 7.620 7.620 7.374 0.246 RESID 10 (V): HA 3.740 3.740 3.463 0.277 RESID 10 (V): CA 64.500 64.500 66.391 -1.891 RESID 10 (V): CB 31.300 31.300 30.794 0.506 RESID 10 (V): H 7.960 7.960 7.991 -0.031 RESID 11 (K): HA 3.670 3.670 3.850 -0.180 RESID 11 (K): H 8.240 8.240 7.572 0.668 RESID 12 (K): HA 3.980 3.980 4.078 -0.098 RESID 12 (K): CA 59.200 59.200 59.181 0.019 RESID 12 (K): H 7.870 7.870 7.459 0.411 RESID 13 (S): HA 4.250 4.250 4.242 0.009 RESID 13 (S): CA 61.200 61.200 61.479 -0.279 RESID 13 (S): CB 62.500 62.500 63.081 -0.581 RESID 13 (S): H 7.980 7.980 7.536 0.444 RESID 14 (V): HA 3.640 3.640 3.647 -0.007 RESID 14 (V): CA 66.100 66.100 66.127 -0.027 RESID 14 (V): CB 31.000 31.000 31.319 -0.319 RESID 14 (V): H 8.460 8.460 8.393 0.067 RESID 15 (K): HA 3.830 3.830 3.913 -0.083 RESID 15 (K): CA 60.300 60.300 59.975 0.325 RESID 15 (K): H 8.330 8.330 7.579 0.751 RESID 16 (K): HA 4.020 4.020 4.054 -0.034 RESID 16 (K): CA 58.900 58.900 59.413 -0.513 RESID 16 (K): H 7.760 7.760 7.652 0.108 RESID 17 (R): HA 4.210 4.210 4.153 0.057 RESID 17 (R): CA 57.300 57.300 58.621 -1.321 RESID 17 (R): CB 29.600 29.600 29.638 -0.038 RESID 17 (R): H 7.730 7.730 7.311 0.419 RESID 18 (L): HA 4.160 4.160 4.068 0.092 RESID 18 (L): CA 56.800 56.800 57.553 -0.753 RESID 18 (L): H 8.390 8.390 8.158 0.232 RESID 19 (K): HA 4.070 4.070 4.021 0.049 RESID 19 (K): CA 58.500 58.500 59.493 -0.994 RESID 19 (K): H 7.930 7.930 8.030 -0.100 RESID 20 (K): HA 4.160 4.160 4.188 -0.028 RESID 20 (K): CA 57.400 57.400 57.789 -0.390 RESID 20 (K): H 7.450 7.450 7.559 -0.109 RESID 21 (I): HA 3.890 3.890 3.786 0.104 RESID 21 (I): CA 62.600 62.600 63.926 -1.326 RESID 21 (I): CB 38.300 38.300 38.166 0.134 RESID 21 (I): H 7.600 7.600 7.417 0.183 RESID 22 (F): HA 4.630 4.630 4.596 0.034 RESID 22 (F): CA 57.400 57.400 57.588 -0.188 RESID 22 (F): H 7.940 7.940 7.845 0.095 RESID 23 (K): HA 4.280 4.280 4.341 -0.061 RESID 23 (K): CA 56.400 56.400 56.748 -0.348 RESID 23 (K): H 7.820 7.820 7.615 0.205 RESID 24 (K): HA 4.620 4.620 4.268 0.352 RESID 24 (K): CA 53.700 53.700 56.145 -2.445 RESID 24 (K): H 8.030 8.030 7.812 0.218 RESID 25 (P): HA 4.410 4.410 4.417 -0.007 RESID 25 (P): CA 63.000 63.000 64.487 -1.487 RESID 25 (P): CB 31.200 31.200 31.994 -0.794 RESID 26 (M): HA 4.500 4.500 4.228 0.272 RESID 26 (M): CA 55.100 55.100 56.913 -1.813 RESID 26 (M): CB 33.100 33.100 32.275 0.825 RESID 26 (M): H 8.420 8.420 7.935 0.485 RESID 27 (V): HA 4.160 4.160 4.051 0.109 RESID 27 (V): CA 61.600 61.600 63.039 -1.439 RESID 27 (V): CB 32.300 32.300 32.653 -0.353 RESID 27 (V): H 8.210 8.210 7.878 0.332 RESID 28 (I): HA 4.150 4.150 4.343 -0.193 RESID 28 (I): CA 60.800 60.800 60.690 0.110 RESID 28 (I): CB 38.200 38.200 39.539 -1.339 RESID 28 (I): H 8.290 8.290 8.131 0.159 RESID 29 (G): CA 45.100 45.100 44.985 0.115 RESID 29 (G): H 8.560 8.560 8.746 -0.186 RESID 30 (V): HA 4.270 4.270 4.419 -0.149 RESID 30 (V): CA 60.900 60.900 60.429 0.471 RESID 30 (V): CB 32.900 32.900 32.757 0.143 RESID 30 (V): H 7.660 7.660 7.576 0.084 RESID 31 (T): HA 4.350 4.350 4.517 -0.167 RESID 31 (T): CA 61.300 61.300 61.033 0.267 RESID 31 (T): CB 69.000 69.000 70.803 -1.803 RESID 31 (T): H 8.260 8.260 8.146 0.114 RESID 32 (I): HA 4.320 4.320 4.237 0.083 RESID 32 (I): CA 57.800 57.800 59.956 -2.156 RESID 32 (I): CB 37.700 37.700 38.662 -0.962 RESID 32 (I): H 8.310 8.310 8.499 -0.189 RESID 33 (P): HA 4.470 4.470 4.358 0.112 RESID 33 (P): CA 62.900 62.900 63.664 -0.764 RESID 33 (P): CB 30.400 30.400 31.862 -1.462 N HA C CA CB H RESID 3 (F): ----- 0.045 ----- 0.168 ----- 0.571 RESID 4 (K): ----- 0.313 ----- 0.690 ----- 0.778 RESID 5 (K): ----- -0.062 ----- 0.064 ----- 0.698 RESID 6 (F): ----- 0.094 ----- ----- ----- 0.196 RESID 7 (F): ----- 0.375 ----- -0.830 ----- 0.251 RESID 8 (K): ----- 0.240 ----- 1.217 ----- 0.442 RESID 9 (K): ----- -0.047 ----- 0.043 ----- 0.246 RESID 10 (V): ----- 0.277 ----- -1.891 0.506 -0.031 RESID 11 (K): ----- -0.180 ----- ----- ----- 0.668 RESID 12 (K): ----- -0.098 ----- 0.019 ----- 0.411 RESID 13 (S): ----- 0.009 ----- -0.279 -0.581 0.444 RESID 14 (V): ----- -0.007 ----- -0.027 -0.319 0.067 RESID 15 (K): ----- -0.083 ----- 0.325 ----- 0.751 RESID 16 (K): ----- -0.034 ----- -0.513 ----- 0.108 RESID 17 (R): ----- 0.057 ----- -1.321 -0.038 0.419 RESID 18 (L): ----- 0.092 ----- -0.753 ----- 0.232 RESID 19 (K): ----- 0.049 ----- -0.994 ----- -0.100 RESID 20 (K): ----- -0.028 ----- -0.390 ----- -0.109 RESID 21 (I): ----- 0.104 ----- -1.326 0.134 0.183 RESID 22 (F): ----- 0.034 ----- -0.188 ----- 0.095 RESID 23 (K): ----- -0.061 ----- -0.348 ----- 0.205 RESID 24 (K): ----- 0.352 ----- -2.445 ----- 0.218 RESID 25 (P): ----- -0.007 ----- -1.487 -0.794 ----- RESID 26 (M): ----- 0.272 ----- -1.813 0.825 0.485 RESID 27 (V): ----- 0.109 ----- -1.439 -0.353 0.332 RESID 28 (I): ----- -0.193 ----- 0.110 -1.339 0.159 RESID 29 (G): ----- ----- ----- 0.115 ----- -0.186 RESID 30 (V): ----- -0.149 ----- 0.471 0.143 0.084 RESID 31 (T): ----- -0.167 ----- 0.267 -1.803 0.114 RESID 32 (I): ----- 0.083 ----- -2.156 -0.962 -0.189 RESID 33 (P): ----- 0.112 ----- -0.764 -1.462 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 33 Average Difference: -0.055 +/- 0.163 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: 1.027 ppm Count: 30 Average Difference: 0.492 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 14 Average Difference: 0.425 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 30 Average Difference: -0.265 +/- 0.267 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.192 0.128 RESID 2 (R): CA 56.600 56.600 57.746 -1.146 RESID 2 (R): CB 30.300 30.300 30.129 0.171 RESID 2 (R): H 8.960 8.960 8.401 0.559 RESID 3 (F): HA 4.500 4.500 4.492 0.008 RESID 3 (F): CA 59.500 59.500 59.354 0.146 RESID 3 (F): H 8.640 8.640 8.187 0.453 RESID 4 (K): HA 3.980 3.980 3.607 0.373 RESID 4 (K): CA 59.600 59.600 59.606 -0.006 RESID 4 (K): H 8.270 8.270 7.259 1.011 RESID 5 (K): HA 4.050 4.050 4.095 -0.045 RESID 5 (K): CA 58.800 58.800 59.038 -0.238 RESID 5 (K): H 8.230 8.230 7.576 0.654 RESID 6 (F): HA 4.350 4.350 4.272 0.078 RESID 6 (F): H 8.040 8.040 7.855 0.185 RESID 7 (F): HA 4.130 4.130 3.745 0.385 RESID 7 (F): CA 60.300 60.300 61.383 -1.083 RESID 7 (F): H 8.590 8.590 8.311 0.279 RESID 8 (K): HA 3.850 3.850 3.735 0.115 RESID 8 (K): CA 59.400 59.400 58.202 1.198 RESID 8 (K): H 8.120 8.120 7.700 0.420 RESID 9 (K): HA 4.090 4.090 4.174 -0.084 RESID 9 (K): CA 58.400 58.400 58.282 0.118 RESID 9 (K): H 7.620 7.620 7.410 0.210 RESID 10 (V): HA 3.740 3.740 3.504 0.236 RESID 10 (V): CA 64.500 64.500 66.128 -1.628 RESID 10 (V): CB 31.300 31.300 30.993 0.307 RESID 10 (V): H 7.960 7.960 7.822 0.138 RESID 11 (K): HA 3.670 3.670 3.766 -0.096 RESID 11 (K): H 8.240 8.240 7.583 0.657 RESID 12 (K): HA 3.980 3.980 4.050 -0.070 RESID 12 (K): CA 59.200 59.200 58.824 0.376 RESID 12 (K): H 7.870 7.870 7.415 0.455 RESID 13 (S): HA 4.250 4.250 4.260 -0.010 RESID 13 (S): CA 61.200 61.200 61.160 0.040 RESID 13 (S): CB 62.500 62.500 63.277 -0.777 RESID 13 (S): H 7.980 7.980 7.517 0.463 RESID 14 (V): HA 3.640 3.640 3.679 -0.039 RESID 14 (V): CA 66.100 66.100 66.018 0.082 RESID 14 (V): CB 31.000 31.000 30.859 0.141 RESID 14 (V): H 8.460 8.460 8.681 -0.221 RESID 15 (K): HA 3.830 3.830 3.937 -0.107 RESID 15 (K): CA 60.300 60.300 59.760 0.540 RESID 15 (K): H 8.330 8.330 7.681 0.649 RESID 16 (K): HA 4.020 4.020 4.082 -0.062 RESID 16 (K): CA 58.900 58.900 59.138 -0.238 RESID 16 (K): H 7.760 7.760 7.743 0.017 RESID 17 (R): HA 4.210 4.210 4.111 0.099 RESID 17 (R): CA 57.300 57.300 58.209 -0.909 RESID 17 (R): CB 29.600 29.600 29.643 -0.043 RESID 17 (R): H 7.730 7.730 7.761 -0.031 RESID 18 (L): HA 4.160 4.160 4.072 0.088 RESID 18 (L): CA 56.800 56.800 57.785 -0.985 RESID 18 (L): H 8.390 8.390 8.027 0.363 RESID 19 (K): HA 4.070 4.070 4.019 0.051 RESID 19 (K): CA 58.500 58.500 59.191 -0.691 RESID 19 (K): H 7.930 7.930 7.606 0.324 RESID 20 (K): HA 4.160 4.160 4.166 -0.006 RESID 20 (K): CA 57.400 57.400 58.480 -1.080 RESID 20 (K): H 7.450 7.450 7.663 -0.213 RESID 21 (I): HA 3.890 3.890 3.743 0.147 RESID 21 (I): CA 62.600 62.600 63.975 -1.375 RESID 21 (I): CB 38.300 38.300 38.239 0.061 RESID 21 (I): H 7.600 7.600 7.457 0.143 RESID 22 (F): HA 4.630 4.630 4.508 0.122 RESID 22 (F): CA 57.400 57.400 57.605 -0.205 RESID 22 (F): H 7.940 7.940 8.025 -0.085 RESID 23 (K): HA 4.280 4.280 4.231 0.049 RESID 23 (K): CA 56.400 56.400 57.351 -0.951 RESID 23 (K): H 7.820 7.820 7.550 0.270 RESID 24 (K): HA 4.620 4.620 4.236 0.384 RESID 24 (K): CA 53.700 53.700 56.025 -2.325 RESID 24 (K): H 8.030 8.030 8.027 0.003 RESID 25 (P): HA 4.410 4.410 4.356 0.054 RESID 25 (P): CA 63.000 63.000 64.546 -1.546 RESID 25 (P): CB 31.200 31.200 32.220 -1.020 RESID 26 (M): HA 4.500 4.500 4.540 -0.040 RESID 26 (M): CA 55.100 55.100 55.058 0.042 RESID 26 (M): CB 33.100 33.100 30.901 2.199 RESID 26 (M): H 8.420 8.420 7.923 0.497 RESID 27 (V): HA 4.160 4.160 4.078 0.082 RESID 27 (V): CA 61.600 61.600 63.282 -1.683 RESID 27 (V): CB 32.300 32.300 32.425 -0.125 RESID 27 (V): H 8.210 8.210 7.838 0.372 RESID 28 (I): HA 4.150 4.150 4.377 -0.227 RESID 28 (I): CA 60.800 60.800 61.060 -0.260 RESID 28 (I): CB 38.200 38.200 39.156 -0.956 RESID 28 (I): H 8.290 8.290 8.388 -0.098 RESID 29 (G): CA 45.100 45.100 44.784 0.316 RESID 29 (G): H 8.560 8.560 8.771 -0.211 RESID 30 (V): HA 4.270 4.270 4.456 -0.186 RESID 30 (V): CA 60.900 60.900 60.762 0.138 RESID 30 (V): CB 32.900 32.900 32.776 0.124 RESID 30 (V): H 7.660 7.660 7.655 0.005 RESID 31 (T): HA 4.350 4.350 4.498 -0.148 RESID 31 (T): CA 61.300 61.300 61.220 0.080 RESID 31 (T): CB 69.000 69.000 69.881 -0.881 RESID 31 (T): H 8.260 8.260 8.057 0.203 RESID 32 (I): HA 4.320 4.320 4.184 0.136 RESID 32 (I): CA 57.800 57.800 59.207 -1.407 RESID 32 (I): CB 37.700 37.700 39.148 -1.448 RESID 32 (I): H 8.310 8.310 8.481 -0.171 RESID 33 (P): HA 4.470 4.470 4.532 -0.062 RESID 33 (P): CA 62.900 62.900 63.352 -0.452 RESID 33 (P): CB 30.400 30.400 30.512 -0.112 N HA C CA CB H RESID 3 (F): ----- 0.008 ----- 0.146 ----- 0.453 RESID 4 (K): ----- 0.373 ----- -0.006 ----- 1.011 RESID 5 (K): ----- -0.045 ----- -0.238 ----- 0.654 RESID 6 (F): ----- 0.078 ----- ----- ----- 0.185 RESID 7 (F): ----- 0.385 ----- -1.083 ----- 0.279 RESID 8 (K): ----- 0.115 ----- 1.198 ----- 0.420 RESID 9 (K): ----- -0.084 ----- 0.118 ----- 0.210 RESID 10 (V): ----- 0.236 ----- -1.628 0.307 0.138 RESID 11 (K): ----- -0.096 ----- ----- ----- 0.657 RESID 12 (K): ----- -0.070 ----- 0.376 ----- 0.455 RESID 13 (S): ----- -0.010 ----- 0.040 -0.777 0.463 RESID 14 (V): ----- -0.039 ----- 0.082 0.141 -0.221 RESID 15 (K): ----- -0.107 ----- 0.540 ----- 0.649 RESID 16 (K): ----- -0.062 ----- -0.238 ----- 0.017 RESID 17 (R): ----- 0.099 ----- -0.909 -0.043 -0.031 RESID 18 (L): ----- 0.088 ----- -0.985 ----- 0.363 RESID 19 (K): ----- 0.051 ----- -0.691 ----- 0.324 RESID 20 (K): ----- -0.006 ----- -1.080 ----- -0.213 RESID 21 (I): ----- 0.147 ----- -1.375 0.061 0.143 RESID 22 (F): ----- 0.122 ----- -0.205 ----- -0.085 RESID 23 (K): ----- 0.049 ----- -0.951 ----- 0.270 RESID 24 (K): ----- 0.384 ----- -2.325 ----- 0.003 RESID 25 (P): ----- 0.054 ----- -1.546 -1.020 ----- RESID 26 (M): ----- -0.040 ----- 0.042 2.199 0.497 RESID 27 (V): ----- 0.082 ----- -1.683 -0.125 0.372 RESID 28 (I): ----- -0.227 ----- -0.260 -0.956 -0.098 RESID 29 (G): ----- ----- ----- 0.316 ----- -0.211 RESID 30 (V): ----- -0.186 ----- 0.138 0.124 0.005 RESID 31 (T): ----- -0.148 ----- 0.080 -0.881 0.203 RESID 32 (I): ----- 0.136 ----- -1.407 -1.448 -0.171 RESID 33 (P): ----- -0.062 ----- -0.452 -0.112 ----- 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: 33 Average Difference: -0.052 +/- 0.152 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: 0.939 ppm Count: 30 Average Difference: 0.504 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 14 Average Difference: 0.169 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 30 Average Difference: -0.243 +/- 0.308 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.427 -0.107 RESID 2 (R): CA 56.600 56.600 57.735 -1.135 RESID 2 (R): CB 30.300 30.300 30.202 0.098 RESID 2 (R): H 8.960 8.960 8.320 0.640 RESID 3 (F): HA 4.500 4.500 4.575 -0.075 RESID 3 (F): CA 59.500 59.500 59.937 -0.437 RESID 3 (F): H 8.640 8.640 8.111 0.529 RESID 4 (K): HA 3.980 3.980 3.635 0.345 RESID 4 (K): CA 59.600 59.600 59.554 0.046 RESID 4 (K): H 8.270 8.270 7.645 0.625 RESID 5 (K): HA 4.050 4.050 4.089 -0.039 RESID 5 (K): CA 58.800 58.800 58.964 -0.164 RESID 5 (K): H 8.230 8.230 7.581 0.649 RESID 6 (F): HA 4.350 4.350 4.276 0.074 RESID 6 (F): H 8.040 8.040 7.854 0.186 RESID 7 (F): HA 4.130 4.130 3.734 0.396 RESID 7 (F): CA 60.300 60.300 61.403 -1.103 RESID 7 (F): H 8.590 8.590 8.324 0.266 RESID 8 (K): HA 3.850 3.850 3.691 0.159 RESID 8 (K): CA 59.400 59.400 58.851 0.549 RESID 8 (K): H 8.120 8.120 7.790 0.330 RESID 9 (K): HA 4.090 4.090 4.118 -0.028 RESID 9 (K): CA 58.400 58.400 58.764 -0.364 RESID 9 (K): H 7.620 7.620 7.392 0.228 RESID 10 (V): HA 3.740 3.740 3.490 0.250 RESID 10 (V): CA 64.500 64.500 65.461 -0.961 RESID 10 (V): CB 31.300 31.300 30.540 0.760 RESID 10 (V): H 7.960 7.960 7.844 0.116 RESID 11 (K): HA 3.670 3.670 3.872 -0.202 RESID 11 (K): H 8.240 8.240 7.591 0.649 RESID 12 (K): HA 3.980 3.980 4.084 -0.104 RESID 12 (K): CA 59.200 59.200 58.966 0.234 RESID 12 (K): H 7.870 7.870 7.231 0.639 RESID 13 (S): HA 4.250 4.250 4.247 0.003 RESID 13 (S): CA 61.200 61.200 61.796 -0.596 RESID 13 (S): CB 62.500 62.500 63.249 -0.749 RESID 13 (S): H 7.980 7.980 7.603 0.377 RESID 14 (V): HA 3.640 3.640 3.608 0.032 RESID 14 (V): CA 66.100 66.100 66.214 -0.114 RESID 14 (V): CB 31.000 31.000 31.340 -0.340 RESID 14 (V): H 8.460 8.460 8.439 0.021 RESID 15 (K): HA 3.830 3.830 3.932 -0.102 RESID 15 (K): CA 60.300 60.300 59.701 0.599 RESID 15 (K): H 8.330 8.330 7.630 0.700 RESID 16 (K): HA 4.020 4.020 4.068 -0.048 RESID 16 (K): CA 58.900 58.900 58.801 0.099 RESID 16 (K): H 7.760 7.760 7.654 0.106 RESID 17 (R): HA 4.210 4.210 4.099 0.111 RESID 17 (R): CA 57.300 57.300 58.647 -1.347 RESID 17 (R): CB 29.600 29.600 29.819 -0.218 RESID 17 (R): H 7.730 7.730 7.552 0.178 RESID 18 (L): HA 4.160 4.160 3.993 0.167 RESID 18 (L): CA 56.800 56.800 57.787 -0.987 RESID 18 (L): H 8.390 8.390 7.924 0.466 RESID 19 (K): HA 4.070 4.070 4.023 0.047 RESID 19 (K): CA 58.500 58.500 59.346 -0.846 RESID 19 (K): H 7.930 7.930 7.654 0.276 RESID 20 (K): HA 4.160 4.160 4.171 -0.011 RESID 20 (K): CA 57.400 57.400 58.144 -0.744 RESID 20 (K): H 7.450 7.450 7.590 -0.140 RESID 21 (I): HA 3.890 3.890 3.768 0.122 RESID 21 (I): CA 62.600 62.600 63.883 -1.283 RESID 21 (I): CB 38.300 38.300 38.203 0.097 RESID 21 (I): H 7.600 7.600 7.417 0.183 RESID 22 (F): HA 4.630 4.630 4.544 0.086 RESID 22 (F): CA 57.400 57.400 57.286 0.114 RESID 22 (F): H 7.940 7.940 7.953 -0.013 RESID 23 (K): HA 4.280 4.280 4.323 -0.043 RESID 23 (K): CA 56.400 56.400 56.838 -0.438 RESID 23 (K): H 7.820 7.820 7.700 0.120 RESID 24 (K): HA 4.620 4.620 4.382 0.238 RESID 24 (K): CA 53.700 53.700 55.279 -1.579 RESID 24 (K): H 8.030 8.030 8.013 0.017 RESID 25 (P): HA 4.410 4.410 4.492 -0.082 RESID 25 (P): CA 63.000 63.000 63.310 -0.310 RESID 25 (P): CB 31.200 31.200 31.631 -0.431 RESID 26 (M): HA 4.500 4.500 4.418 0.082 RESID 26 (M): CA 55.100 55.100 57.222 -2.122 RESID 26 (M): CB 33.100 33.100 32.673 0.427 RESID 26 (M): H 8.420 8.420 8.869 -0.449 RESID 27 (V): HA 4.160 4.160 4.204 -0.044 RESID 27 (V): CA 61.600 61.600 61.962 -0.362 RESID 27 (V): CB 32.300 32.300 33.560 -1.260 RESID 27 (V): H 8.210 8.210 7.724 0.486 RESID 28 (I): HA 4.150 4.150 4.533 -0.383 RESID 28 (I): CA 60.800 60.800 61.110 -0.310 RESID 28 (I): CB 38.200 38.200 38.857 -0.657 RESID 28 (I): H 8.290 8.290 8.430 -0.140 RESID 29 (G): CA 45.100 45.100 44.779 0.321 RESID 29 (G): H 8.560 8.560 8.711 -0.151 RESID 30 (V): HA 4.270 4.270 4.476 -0.206 RESID 30 (V): CA 60.900 60.900 60.866 0.034 RESID 30 (V): CB 32.900 32.900 33.402 -0.502 RESID 30 (V): H 7.660 7.660 7.691 -0.031 RESID 31 (T): HA 4.350 4.350 4.547 -0.197 RESID 31 (T): CA 61.300 61.300 60.976 0.324 RESID 31 (T): CB 69.000 69.000 70.842 -1.842 RESID 31 (T): H 8.260 8.260 8.103 0.157 RESID 32 (I): HA 4.320 4.320 4.006 0.314 RESID 32 (I): CA 57.800 57.800 59.978 -2.178 RESID 32 (I): CB 37.700 37.700 38.985 -1.285 RESID 32 (I): H 8.310 8.310 8.343 -0.033 RESID 33 (P): HA 4.470 4.470 4.253 0.217 RESID 33 (P): CA 62.900 62.900 63.789 -0.889 RESID 33 (P): CB 30.400 30.400 31.554 -1.154 N HA C CA CB H RESID 3 (F): ----- -0.075 ----- -0.437 ----- 0.529 RESID 4 (K): ----- 0.345 ----- 0.046 ----- 0.625 RESID 5 (K): ----- -0.039 ----- -0.164 ----- 0.649 RESID 6 (F): ----- 0.074 ----- ----- ----- 0.186 RESID 7 (F): ----- 0.396 ----- -1.103 ----- 0.266 RESID 8 (K): ----- 0.159 ----- 0.549 ----- 0.330 RESID 9 (K): ----- -0.028 ----- -0.364 ----- 0.228 RESID 10 (V): ----- 0.250 ----- -0.961 0.760 0.116 RESID 11 (K): ----- -0.202 ----- ----- ----- 0.649 RESID 12 (K): ----- -0.104 ----- 0.234 ----- 0.639 RESID 13 (S): ----- 0.003 ----- -0.596 -0.749 0.377 RESID 14 (V): ----- 0.032 ----- -0.114 -0.340 0.021 RESID 15 (K): ----- -0.102 ----- 0.599 ----- 0.700 RESID 16 (K): ----- -0.048 ----- 0.099 ----- 0.106 RESID 17 (R): ----- 0.111 ----- -1.347 -0.218 0.178 RESID 18 (L): ----- 0.167 ----- -0.987 ----- 0.466 RESID 19 (K): ----- 0.047 ----- -0.846 ----- 0.276 RESID 20 (K): ----- -0.011 ----- -0.744 ----- -0.140 RESID 21 (I): ----- 0.122 ----- -1.283 0.097 0.183 RESID 22 (F): ----- 0.086 ----- 0.114 ----- -0.013 RESID 23 (K): ----- -0.043 ----- -0.438 ----- 0.120 RESID 24 (K): ----- 0.238 ----- -1.579 ----- 0.017 RESID 25 (P): ----- -0.082 ----- -0.310 -0.431 ----- RESID 26 (M): ----- 0.082 ----- -2.122 0.427 -0.449 RESID 27 (V): ----- -0.044 ----- -0.362 -1.260 0.486 RESID 28 (I): ----- -0.383 ----- -0.310 -0.657 -0.140 RESID 29 (G): ----- ----- ----- 0.321 ----- -0.151 RESID 30 (V): ----- -0.206 ----- 0.034 -0.502 -0.031 RESID 31 (T): ----- -0.197 ----- 0.324 -1.842 0.157 RESID 32 (I): ----- 0.314 ----- -2.178 -1.285 -0.033 RESID 33 (P): ----- 0.217 ----- -0.889 -1.154 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 33 Average Difference: -0.040 +/- 0.174 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: 0.891 ppm Count: 30 Average Difference: 0.532 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 14 Average Difference: 0.504 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 30 Average Difference: -0.233 +/- 0.295 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.321 -0.001 RESID 2 (R): CA 56.600 56.600 57.868 -1.268 RESID 2 (R): CB 30.300 30.300 30.058 0.242 RESID 2 (R): H 8.960 8.960 8.308 0.652 RESID 3 (F): HA 4.500 4.500 4.549 -0.049 RESID 3 (F): CA 59.500 59.500 59.986 -0.486 RESID 3 (F): H 8.640 8.640 8.097 0.543 RESID 4 (K): HA 3.980 3.980 3.645 0.335 RESID 4 (K): CA 59.600 59.600 59.642 -0.043 RESID 4 (K): H 8.270 8.270 7.641 0.629 RESID 5 (K): HA 4.050 4.050 4.089 -0.039 RESID 5 (K): CA 58.800 58.800 59.025 -0.225 RESID 5 (K): H 8.230 8.230 7.568 0.662 RESID 6 (F): HA 4.350 4.350 4.258 0.092 RESID 6 (F): H 8.040 8.040 7.855 0.185 RESID 7 (F): HA 4.130 4.130 3.753 0.377 RESID 7 (F): CA 60.300 60.300 61.267 -0.967 RESID 7 (F): H 8.590 8.590 8.341 0.249 RESID 8 (K): HA 3.850 3.850 3.650 0.200 RESID 8 (K): CA 59.400 59.400 58.184 1.216 RESID 8 (K): H 8.120 8.120 7.732 0.388 RESID 9 (K): HA 4.090 4.090 4.123 -0.033 RESID 9 (K): CA 58.400 58.400 58.724 -0.324 RESID 9 (K): H 7.620 7.620 7.465 0.155 RESID 10 (V): HA 3.740 3.740 3.510 0.230 RESID 10 (V): CA 64.500 64.500 65.348 -0.848 RESID 10 (V): CB 31.300 31.300 30.510 0.790 RESID 10 (V): H 7.960 7.960 7.835 0.125 RESID 11 (K): HA 3.670 3.670 3.865 -0.195 RESID 11 (K): H 8.240 8.240 7.509 0.731 RESID 12 (K): HA 3.980 3.980 4.094 -0.114 RESID 12 (K): CA 59.200 59.200 58.804 0.396 RESID 12 (K): H 7.870 7.870 7.237 0.633 RESID 13 (S): HA 4.250 4.250 4.242 0.008 RESID 13 (S): CA 61.200 61.200 61.919 -0.718 RESID 13 (S): CB 62.500 62.500 63.296 -0.796 RESID 13 (S): H 7.980 7.980 7.580 0.400 RESID 14 (V): HA 3.640 3.640 3.626 0.014 RESID 14 (V): CA 66.100 66.100 66.234 -0.133 RESID 14 (V): CB 31.000 31.000 31.314 -0.314 RESID 14 (V): H 8.460 8.460 8.459 0.001 RESID 15 (K): HA 3.830 3.830 3.909 -0.079 RESID 15 (K): CA 60.300 60.300 59.870 0.430 RESID 15 (K): H 8.330 8.330 7.570 0.760 RESID 16 (K): HA 4.020 4.020 4.013 0.007 RESID 16 (K): CA 58.900 58.900 59.340 -0.440 RESID 16 (K): H 7.760 7.760 7.681 0.079 RESID 17 (R): HA 4.210 4.210 4.117 0.093 RESID 17 (R): CA 57.300 57.300 58.201 -0.901 RESID 17 (R): CB 29.600 29.600 29.760 -0.160 RESID 17 (R): H 7.730 7.730 7.655 0.075 RESID 18 (L): HA 4.160 4.160 4.077 0.083 RESID 18 (L): CA 56.800 56.800 57.898 -1.098 RESID 18 (L): H 8.390 8.390 8.143 0.247 RESID 19 (K): HA 4.070 4.070 4.002 0.068 RESID 19 (K): CA 58.500 58.500 59.303 -0.803 RESID 19 (K): H 7.930 7.930 7.878 0.052 RESID 20 (K): HA 4.160 4.160 4.201 -0.041 RESID 20 (K): CA 57.400 57.400 58.153 -0.753 RESID 20 (K): H 7.450 7.450 7.596 -0.146 RESID 21 (I): HA 3.890 3.890 3.771 0.119 RESID 21 (I): CA 62.600 62.600 63.809 -1.209 RESID 21 (I): CB 38.300 38.300 38.264 0.036 RESID 21 (I): H 7.600 7.600 7.312 0.288 RESID 22 (F): HA 4.630 4.630 4.538 0.092 RESID 22 (F): CA 57.400 57.400 57.501 -0.101 RESID 22 (F): H 7.940 7.940 7.928 0.012 RESID 23 (K): HA 4.280 4.280 4.406 -0.126 RESID 23 (K): CA 56.400 56.400 56.375 0.025 RESID 23 (K): H 7.820 7.820 8.027 -0.207 RESID 24 (K): HA 4.620 4.620 4.734 -0.114 RESID 24 (K): CA 53.700 53.700 53.430 0.270 RESID 24 (K): H 8.030 8.030 7.564 0.466 RESID 25 (P): HA 4.410 4.410 4.368 0.042 RESID 25 (P): CA 63.000 63.000 64.799 -1.799 RESID 25 (P): CB 31.200 31.200 32.105 -0.904 RESID 26 (M): HA 4.500 4.500 4.301 0.200 RESID 26 (M): CA 55.100 55.100 56.619 -1.519 RESID 26 (M): CB 33.100 33.100 32.718 0.383 RESID 26 (M): H 8.420 8.420 7.738 0.682 RESID 27 (V): HA 4.160 4.160 4.037 0.123 RESID 27 (V): CA 61.600 61.600 63.383 -1.784 RESID 27 (V): CB 32.300 32.300 32.611 -0.311 RESID 27 (V): H 8.210 8.210 7.821 0.389 RESID 28 (I): HA 4.150 4.150 4.363 -0.213 RESID 28 (I): CA 60.800 60.800 60.826 -0.026 RESID 28 (I): CB 38.200 38.200 39.145 -0.945 RESID 28 (I): H 8.290 8.290 8.309 -0.019 RESID 29 (G): CA 45.100 45.100 44.819 0.281 RESID 29 (G): H 8.560 8.560 8.724 -0.164 RESID 30 (V): HA 4.270 4.270 4.377 -0.107 RESID 30 (V): CA 60.900 60.900 60.999 -0.099 RESID 30 (V): CB 32.900 32.900 33.892 -0.992 RESID 30 (V): H 7.660 7.660 7.550 0.110 RESID 31 (T): HA 4.350 4.350 4.470 -0.120 RESID 31 (T): CA 61.300 61.300 61.520 -0.220 RESID 31 (T): CB 69.000 69.000 70.020 -1.020 RESID 31 (T): H 8.260 8.260 8.115 0.145 RESID 32 (I): HA 4.320 4.320 4.104 0.216 RESID 32 (I): CA 57.800 57.800 60.045 -2.245 RESID 32 (I): CB 37.700 37.700 38.758 -1.058 RESID 32 (I): H 8.310 8.310 8.431 -0.121 RESID 33 (P): HA 4.470 4.470 4.259 0.211 RESID 33 (P): CA 62.900 62.900 63.712 -0.812 RESID 33 (P): CB 30.400 30.400 31.507 -1.107 N HA C CA CB H RESID 3 (F): ----- -0.049 ----- -0.486 ----- 0.543 RESID 4 (K): ----- 0.335 ----- -0.043 ----- 0.629 RESID 5 (K): ----- -0.039 ----- -0.225 ----- 0.662 RESID 6 (F): ----- 0.092 ----- ----- ----- 0.185 RESID 7 (F): ----- 0.377 ----- -0.967 ----- 0.249 RESID 8 (K): ----- 0.200 ----- 1.216 ----- 0.388 RESID 9 (K): ----- -0.033 ----- -0.324 ----- 0.155 RESID 10 (V): ----- 0.230 ----- -0.848 0.790 0.125 RESID 11 (K): ----- -0.195 ----- ----- ----- 0.731 RESID 12 (K): ----- -0.114 ----- 0.396 ----- 0.633 RESID 13 (S): ----- 0.008 ----- -0.718 -0.796 0.400 RESID 14 (V): ----- 0.014 ----- -0.133 -0.314 0.001 RESID 15 (K): ----- -0.079 ----- 0.430 ----- 0.760 RESID 16 (K): ----- 0.007 ----- -0.440 ----- 0.079 RESID 17 (R): ----- 0.093 ----- -0.901 -0.160 0.075 RESID 18 (L): ----- 0.083 ----- -1.098 ----- 0.247 RESID 19 (K): ----- 0.068 ----- -0.803 ----- 0.052 RESID 20 (K): ----- -0.041 ----- -0.753 ----- -0.146 RESID 21 (I): ----- 0.119 ----- -1.209 0.036 0.288 RESID 22 (F): ----- 0.092 ----- -0.101 ----- 0.012 RESID 23 (K): ----- -0.126 ----- 0.025 ----- -0.207 RESID 24 (K): ----- -0.114 ----- 0.270 ----- 0.466 RESID 25 (P): ----- 0.042 ----- -1.799 -0.904 ----- RESID 26 (M): ----- 0.200 ----- -1.519 0.383 0.682 RESID 27 (V): ----- 0.123 ----- -1.784 -0.311 0.389 RESID 28 (I): ----- -0.213 ----- -0.026 -0.945 -0.019 RESID 29 (G): ----- ----- ----- 0.281 ----- -0.164 RESID 30 (V): ----- -0.107 ----- -0.099 -0.992 0.110 RESID 31 (T): ----- -0.120 ----- -0.220 -1.020 0.145 RESID 32 (I): ----- 0.216 ----- -2.245 -1.058 -0.121 RESID 33 (P): ----- 0.211 ----- -0.812 -1.107 ----- 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: 33 Average Difference: -0.052 +/- 0.149 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: 0.923 ppm Count: 30 Average Difference: 0.540 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 14 Average Difference: 0.440 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 30 Average Difference: -0.267 +/- 0.294 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.463 -0.143 RESID 2 (R): CA 56.600 56.600 57.343 -0.743 RESID 2 (R): CB 30.300 30.300 30.451 -0.152 RESID 2 (R): H 8.960 8.960 8.597 0.363 RESID 3 (F): HA 4.500 4.500 4.638 -0.138 RESID 3 (F): CA 59.500 59.500 59.597 -0.097 RESID 3 (F): H 8.640 8.640 8.033 0.607 RESID 4 (K): HA 3.980 3.980 3.671 0.309 RESID 4 (K): CA 59.600 59.600 59.736 -0.136 RESID 4 (K): H 8.270 8.270 7.701 0.569 RESID 5 (K): HA 4.050 4.050 4.096 -0.046 RESID 5 (K): CA 58.800 58.800 58.895 -0.095 RESID 5 (K): H 8.230 8.230 7.521 0.709 RESID 6 (F): HA 4.350 4.350 4.258 0.092 RESID 6 (F): H 8.040 8.040 7.842 0.198 RESID 7 (F): HA 4.130 4.130 3.768 0.362 RESID 7 (F): CA 60.300 60.300 61.134 -0.834 RESID 7 (F): H 8.590 8.590 8.381 0.209 RESID 8 (K): HA 3.850 3.850 3.628 0.222 RESID 8 (K): CA 59.400 59.400 58.564 0.836 RESID 8 (K): H 8.120 8.120 7.693 0.427 RESID 9 (K): HA 4.090 4.090 4.106 -0.016 RESID 9 (K): CA 58.400 58.400 58.493 -0.093 RESID 9 (K): H 7.620 7.620 7.442 0.178 RESID 10 (V): HA 3.740 3.740 3.472 0.268 RESID 10 (V): CA 64.500 64.500 66.335 -1.835 RESID 10 (V): CB 31.300 31.300 30.821 0.479 RESID 10 (V): H 7.960 7.960 8.040 -0.080 RESID 11 (K): HA 3.670 3.670 3.891 -0.221 RESID 11 (K): H 8.240 8.240 7.486 0.754 RESID 12 (K): HA 3.980 3.980 4.138 -0.158 RESID 12 (K): CA 59.200 59.200 58.628 0.572 RESID 12 (K): H 7.870 7.870 7.455 0.415 RESID 13 (S): HA 4.250 4.250 4.242 0.008 RESID 13 (S): CA 61.200 61.200 61.854 -0.654 RESID 13 (S): CB 62.500 62.500 63.223 -0.723 RESID 13 (S): H 7.980 7.980 7.526 0.454 RESID 14 (V): HA 3.640 3.640 3.599 0.041 RESID 14 (V): CA 66.100 66.100 66.187 -0.087 RESID 14 (V): CB 31.000 31.000 31.479 -0.479 RESID 14 (V): H 8.460 8.460 8.476 -0.016 RESID 15 (K): HA 3.830 3.830 3.930 -0.100 RESID 15 (K): CA 60.300 60.300 59.729 0.571 RESID 15 (K): H 8.330 8.330 7.575 0.755 RESID 16 (K): HA 4.020 4.020 4.034 -0.014 RESID 16 (K): CA 58.900 58.900 59.480 -0.580 RESID 16 (K): H 7.760 7.760 7.632 0.128 RESID 17 (R): HA 4.210 4.210 4.152 0.058 RESID 17 (R): CA 57.300 57.300 58.659 -1.359 RESID 17 (R): CB 29.600 29.600 29.804 -0.204 RESID 17 (R): H 7.730 7.730 7.751 -0.021 RESID 18 (L): HA 4.160 4.160 4.056 0.104 RESID 18 (L): CA 56.800 56.800 57.774 -0.974 RESID 18 (L): H 8.390 8.390 7.965 0.425 RESID 19 (K): HA 4.070 4.070 3.975 0.095 RESID 19 (K): CA 58.500 58.500 59.516 -1.016 RESID 19 (K): H 7.930 7.930 7.964 -0.034 RESID 20 (K): HA 4.160 4.160 4.192 -0.033 RESID 20 (K): CA 57.400 57.400 58.387 -0.987 RESID 20 (K): H 7.450 7.450 7.492 -0.042 RESID 21 (I): HA 3.890 3.890 3.816 0.074 RESID 21 (I): CA 62.600 62.600 63.668 -1.068 RESID 21 (I): CB 38.300 38.300 38.232 0.068 RESID 21 (I): H 7.600 7.600 7.350 0.250 RESID 22 (F): HA 4.630 4.630 4.516 0.114 RESID 22 (F): CA 57.400 57.400 58.154 -0.753 RESID 22 (F): H 7.940 7.940 8.205 -0.265 RESID 23 (K): HA 4.280 4.280 4.379 -0.099 RESID 23 (K): CA 56.400 56.400 56.707 -0.307 RESID 23 (K): H 7.820 7.820 7.626 0.194 RESID 24 (K): HA 4.620 4.620 4.368 0.252 RESID 24 (K): CA 53.700 53.700 55.779 -2.079 RESID 24 (K): H 8.030 8.030 7.691 0.339 RESID 25 (P): HA 4.410 4.410 4.386 0.024 RESID 25 (P): CA 63.000 63.000 64.649 -1.649 RESID 25 (P): CB 31.200 31.200 32.088 -0.888 RESID 26 (M): HA 4.500 4.500 4.297 0.203 RESID 26 (M): CA 55.100 55.100 56.936 -1.836 RESID 26 (M): CB 33.100 33.100 32.333 0.767 RESID 26 (M): H 8.420 8.420 7.743 0.677 RESID 27 (V): HA 4.160 4.160 4.065 0.095 RESID 27 (V): CA 61.600 61.600 62.991 -1.391 RESID 27 (V): CB 32.300 32.300 32.589 -0.289 RESID 27 (V): H 8.210 8.210 7.714 0.496 RESID 28 (I): HA 4.150 4.150 4.401 -0.251 RESID 28 (I): CA 60.800 60.800 61.092 -0.292 RESID 28 (I): CB 38.200 38.200 39.652 -1.452 RESID 28 (I): H 8.290 8.290 8.311 -0.021 RESID 29 (G): CA 45.100 45.100 44.833 0.267 RESID 29 (G): H 8.560 8.560 8.784 -0.224 RESID 30 (V): HA 4.270 4.270 4.439 -0.169 RESID 30 (V): CA 60.900 60.900 60.950 -0.050 RESID 30 (V): CB 32.900 32.900 32.877 0.023 RESID 30 (V): H 7.660 7.660 7.561 0.099 RESID 31 (T): HA 4.350 4.350 4.605 -0.255 RESID 31 (T): CA 61.300 61.300 61.059 0.241 RESID 31 (T): CB 69.000 69.000 70.720 -1.720 RESID 31 (T): H 8.260 8.260 8.049 0.211 RESID 32 (I): HA 4.320 4.320 4.310 0.010 RESID 32 (I): CA 57.800 57.800 59.555 -1.755 RESID 32 (I): CB 37.700 37.700 38.854 -1.154 RESID 32 (I): H 8.310 8.310 8.719 -0.409 RESID 33 (P): HA 4.470 4.470 4.363 0.107 RESID 33 (P): CA 62.900 62.900 63.851 -0.951 RESID 33 (P): CB 30.400 30.400 31.702 -1.302 N HA C CA CB H RESID 3 (F): ----- -0.138 ----- -0.097 ----- 0.607 RESID 4 (K): ----- 0.309 ----- -0.136 ----- 0.569 RESID 5 (K): ----- -0.046 ----- -0.095 ----- 0.709 RESID 6 (F): ----- 0.092 ----- ----- ----- 0.198 RESID 7 (F): ----- 0.362 ----- -0.834 ----- 0.209 RESID 8 (K): ----- 0.222 ----- 0.836 ----- 0.427 RESID 9 (K): ----- -0.016 ----- -0.093 ----- 0.178 RESID 10 (V): ----- 0.268 ----- -1.835 0.479 -0.080 RESID 11 (K): ----- -0.221 ----- ----- ----- 0.754 RESID 12 (K): ----- -0.158 ----- 0.572 ----- 0.415 RESID 13 (S): ----- 0.008 ----- -0.654 -0.723 0.454 RESID 14 (V): ----- 0.041 ----- -0.087 -0.479 -0.016 RESID 15 (K): ----- -0.100 ----- 0.571 ----- 0.755 RESID 16 (K): ----- -0.014 ----- -0.580 ----- 0.128 RESID 17 (R): ----- 0.058 ----- -1.359 -0.204 -0.021 RESID 18 (L): ----- 0.104 ----- -0.974 ----- 0.425 RESID 19 (K): ----- 0.095 ----- -1.016 ----- -0.034 RESID 20 (K): ----- -0.033 ----- -0.987 ----- -0.042 RESID 21 (I): ----- 0.074 ----- -1.068 0.068 0.250 RESID 22 (F): ----- 0.114 ----- -0.753 ----- -0.265 RESID 23 (K): ----- -0.099 ----- -0.307 ----- 0.194 RESID 24 (K): ----- 0.252 ----- -2.079 ----- 0.339 RESID 25 (P): ----- 0.024 ----- -1.649 -0.888 ----- RESID 26 (M): ----- 0.203 ----- -1.836 0.767 0.677 RESID 27 (V): ----- 0.095 ----- -1.391 -0.289 0.496 RESID 28 (I): ----- -0.251 ----- -0.292 -1.452 -0.021 RESID 29 (G): ----- ----- ----- 0.267 ----- -0.224 RESID 30 (V): ----- -0.169 ----- -0.050 0.023 0.099 RESID 31 (T): ----- -0.255 ----- 0.241 -1.720 0.211 RESID 32 (I): ----- 0.010 ----- -1.755 -1.154 -0.409 RESID 33 (P): ----- 0.107 ----- -0.951 -1.302 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 33 Average Difference: -0.036 +/- 0.163 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: 0.999 ppm Count: 30 Average Difference: 0.638 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 14 Average Difference: 0.502 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 30 Average Difference: -0.245 +/- 0.311 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.483 -0.163 RESID 2 (R): CA 56.600 56.600 57.495 -0.895 RESID 2 (R): CB 30.300 30.300 30.269 0.031 RESID 2 (R): H 8.960 8.960 8.450 0.510 RESID 3 (F): HA 4.500 4.500 4.625 -0.125 RESID 3 (F): CA 59.500 59.500 59.878 -0.378 RESID 3 (F): H 8.640 8.640 8.109 0.531 RESID 4 (K): HA 3.980 3.980 3.699 0.281 RESID 4 (K): CA 59.600 59.600 59.395 0.205 RESID 4 (K): H 8.270 8.270 7.765 0.505 RESID 5 (K): HA 4.050 4.050 4.110 -0.060 RESID 5 (K): CA 58.800 58.800 58.673 0.127 RESID 5 (K): H 8.230 8.230 7.557 0.673 RESID 6 (F): HA 4.350 4.350 4.257 0.093 RESID 6 (F): H 8.040 8.040 7.844 0.196 RESID 7 (F): HA 4.130 4.130 3.772 0.358 RESID 7 (F): CA 60.300 60.300 61.191 -0.891 RESID 7 (F): H 8.590 8.590 8.359 0.231 RESID 8 (K): HA 3.850 3.850 3.684 0.166 RESID 8 (K): CA 59.400 59.400 58.063 1.337 RESID 8 (K): H 8.120 8.120 7.715 0.405 RESID 9 (K): HA 4.090 4.090 4.129 -0.039 RESID 9 (K): CA 58.400 58.400 58.596 -0.196 RESID 9 (K): H 7.620 7.620 7.517 0.103 RESID 10 (V): HA 3.740 3.740 3.487 0.253 RESID 10 (V): CA 64.500 64.500 66.476 -1.976 RESID 10 (V): CB 31.300 31.300 30.816 0.484 RESID 10 (V): H 7.960 7.960 7.997 -0.037 RESID 11 (K): HA 3.670 3.670 3.949 -0.279 RESID 11 (K): H 8.240 8.240 7.424 0.816 RESID 12 (K): HA 3.980 3.980 4.115 -0.135 RESID 12 (K): CA 59.200 59.200 59.054 0.145 RESID 12 (K): H 7.870 7.870 7.247 0.623 RESID 13 (S): HA 4.250 4.250 4.241 0.009 RESID 13 (S): CA 61.200 61.200 61.854 -0.654 RESID 13 (S): CB 62.500 62.500 63.148 -0.648 RESID 13 (S): H 7.980 7.980 7.659 0.321 RESID 14 (V): HA 3.640 3.640 3.655 -0.015 RESID 14 (V): CA 66.100 66.100 66.125 -0.025 RESID 14 (V): CB 31.000 31.000 31.005 -0.004 RESID 14 (V): H 8.460 8.460 8.429 0.031 RESID 15 (K): HA 3.830 3.830 3.945 -0.115 RESID 15 (K): CA 60.300 60.300 59.799 0.501 RESID 15 (K): H 8.330 8.330 7.640 0.690 RESID 16 (K): HA 4.020 4.020 4.069 -0.049 RESID 16 (K): CA 58.900 58.900 59.077 -0.177 RESID 16 (K): H 7.760 7.760 7.727 0.033 RESID 17 (R): HA 4.210 4.210 4.139 0.071 RESID 17 (R): CA 57.300 57.300 58.602 -1.302 RESID 17 (R): CB 29.600 29.600 29.932 -0.332 RESID 17 (R): H 7.730 7.730 7.649 0.081 RESID 18 (L): HA 4.160 4.160 3.980 0.180 RESID 18 (L): CA 56.800 56.800 57.926 -1.126 RESID 18 (L): H 8.390 8.390 8.129 0.261 RESID 19 (K): HA 4.070 4.070 4.029 0.041 RESID 19 (K): CA 58.500 58.500 59.430 -0.930 RESID 19 (K): H 7.930 7.930 7.714 0.216 RESID 20 (K): HA 4.160 4.160 4.170 -0.010 RESID 20 (K): CA 57.400 57.400 58.423 -1.024 RESID 20 (K): H 7.450 7.450 7.593 -0.143 RESID 21 (I): HA 3.890 3.890 3.768 0.122 RESID 21 (I): CA 62.600 62.600 63.559 -0.959 RESID 21 (I): CB 38.300 38.300 38.232 0.068 RESID 21 (I): H 7.600 7.600 7.385 0.215 RESID 22 (F): HA 4.630 4.630 4.594 0.036 RESID 22 (F): CA 57.400 57.400 57.509 -0.109 RESID 22 (F): H 7.940 7.940 7.911 0.029 RESID 23 (K): HA 4.280 4.280 4.349 -0.069 RESID 23 (K): CA 56.400 56.400 56.778 -0.378 RESID 23 (K): H 7.820 7.820 7.787 0.033 RESID 24 (K): HA 4.620 4.620 4.275 0.345 RESID 24 (K): CA 53.700 53.700 55.117 -1.417 RESID 24 (K): H 8.030 8.030 8.028 0.002 RESID 25 (P): HA 4.410 4.410 4.493 -0.083 RESID 25 (P): CA 63.000 63.000 63.464 -0.464 RESID 25 (P): CB 31.200 31.200 31.103 0.097 RESID 26 (M): HA 4.500 4.500 4.511 -0.011 RESID 26 (M): CA 55.100 55.100 55.911 -0.811 RESID 26 (M): CB 33.100 33.100 33.394 -0.294 RESID 26 (M): H 8.420 8.420 8.486 -0.066 RESID 27 (V): HA 4.160 4.160 4.146 0.014 RESID 27 (V): CA 61.600 61.600 62.670 -1.070 RESID 27 (V): CB 32.300 32.300 32.038 0.262 RESID 27 (V): H 8.210 8.210 8.024 0.186 RESID 28 (I): HA 4.150 4.150 4.289 -0.139 RESID 28 (I): CA 60.800 60.800 61.167 -0.367 RESID 28 (I): CB 38.200 38.200 39.104 -0.904 RESID 28 (I): H 8.290 8.290 8.224 0.066 RESID 29 (G): CA 45.100 45.100 44.778 0.322 RESID 29 (G): H 8.560 8.560 8.818 -0.258 RESID 30 (V): HA 4.270 4.270 4.454 -0.184 RESID 30 (V): CA 60.900 60.900 61.081 -0.181 RESID 30 (V): CB 32.900 32.900 33.317 -0.417 RESID 30 (V): H 7.660 7.660 7.648 0.012 RESID 31 (T): HA 4.350 4.350 4.540 -0.190 RESID 31 (T): CA 61.300 61.300 61.205 0.095 RESID 31 (T): CB 69.000 69.000 70.057 -1.057 RESID 31 (T): H 8.260 8.260 8.093 0.167 RESID 32 (I): HA 4.320 4.320 4.251 0.069 RESID 32 (I): CA 57.800 57.800 59.845 -2.045 RESID 32 (I): CB 37.700 37.700 38.391 -0.691 RESID 32 (I): H 8.310 8.310 8.487 -0.177 RESID 33 (P): HA 4.470 4.470 4.385 0.085 RESID 33 (P): CA 62.900 62.900 63.663 -0.763 RESID 33 (P): CB 30.400 30.400 31.871 -1.471 N HA C CA CB H RESID 3 (F): ----- -0.125 ----- -0.378 ----- 0.531 RESID 4 (K): ----- 0.281 ----- 0.205 ----- 0.505 RESID 5 (K): ----- -0.060 ----- 0.127 ----- 0.673 RESID 6 (F): ----- 0.093 ----- ----- ----- 0.196 RESID 7 (F): ----- 0.358 ----- -0.891 ----- 0.231 RESID 8 (K): ----- 0.166 ----- 1.337 ----- 0.405 RESID 9 (K): ----- -0.039 ----- -0.196 ----- 0.103 RESID 10 (V): ----- 0.253 ----- -1.976 0.484 -0.037 RESID 11 (K): ----- -0.279 ----- ----- ----- 0.816 RESID 12 (K): ----- -0.135 ----- 0.145 ----- 0.623 RESID 13 (S): ----- 0.009 ----- -0.654 -0.648 0.321 RESID 14 (V): ----- -0.015 ----- -0.025 -0.004 0.031 RESID 15 (K): ----- -0.115 ----- 0.501 ----- 0.690 RESID 16 (K): ----- -0.049 ----- -0.177 ----- 0.033 RESID 17 (R): ----- 0.071 ----- -1.302 -0.332 0.081 RESID 18 (L): ----- 0.180 ----- -1.126 ----- 0.261 RESID 19 (K): ----- 0.041 ----- -0.930 ----- 0.216 RESID 20 (K): ----- -0.010 ----- -1.024 ----- -0.143 RESID 21 (I): ----- 0.122 ----- -0.959 0.068 0.215 RESID 22 (F): ----- 0.036 ----- -0.109 ----- 0.029 RESID 23 (K): ----- -0.069 ----- -0.378 ----- 0.033 RESID 24 (K): ----- 0.345 ----- -1.417 ----- 0.002 RESID 25 (P): ----- -0.083 ----- -0.464 0.097 ----- RESID 26 (M): ----- -0.011 ----- -0.811 -0.294 -0.066 RESID 27 (V): ----- 0.014 ----- -1.070 0.262 0.186 RESID 28 (I): ----- -0.139 ----- -0.367 -0.904 0.066 RESID 29 (G): ----- ----- ----- 0.322 ----- -0.258 RESID 30 (V): ----- -0.184 ----- -0.181 -0.417 0.012 RESID 31 (T): ----- -0.190 ----- 0.095 -1.057 0.167 RESID 32 (I): ----- 0.069 ----- -2.045 -0.691 -0.177 RESID 33 (P): ----- 0.085 ----- -0.763 -1.471 ----- 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: 33 Average Difference: -0.025 +/- 0.158 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: 0.881 ppm Count: 30 Average Difference: 0.514 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 0.637 ppm Count: 14 Average Difference: 0.348 +/- 0.554 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 30 Average Difference: -0.209 +/- 0.276 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.361 -0.041 RESID 2 (R): CA 56.600 56.600 57.800 -1.200 RESID 2 (R): CB 30.300 30.300 30.245 0.055 RESID 2 (R): H 8.960 8.960 8.458 0.502 RESID 3 (F): HA 4.500 4.500 4.625 -0.125 RESID 3 (F): CA 59.500 59.500 59.827 -0.327 RESID 3 (F): H 8.640 8.640 8.089 0.551 RESID 4 (K): HA 3.980 3.980 3.651 0.329 RESID 4 (K): CA 59.600 59.600 59.616 -0.016 RESID 4 (K): H 8.270 8.270 7.697 0.573 RESID 5 (K): HA 4.050 4.050 4.103 -0.053 RESID 5 (K): CA 58.800 58.800 58.893 -0.093 RESID 5 (K): H 8.230 8.230 7.525 0.705 RESID 6 (F): HA 4.350 4.350 4.261 0.089 RESID 6 (F): H 8.040 8.040 7.846 0.194 RESID 7 (F): HA 4.130 4.130 3.721 0.409 RESID 7 (F): CA 60.300 60.300 61.456 -1.157 RESID 7 (F): H 8.590 8.590 8.328 0.262 RESID 8 (K): HA 3.850 3.850 3.635 0.215 RESID 8 (K): CA 59.400 59.400 58.946 0.454 RESID 8 (K): H 8.120 8.120 7.718 0.402 RESID 9 (K): HA 4.090 4.090 4.126 -0.036 RESID 9 (K): CA 58.400 58.400 58.635 -0.235 RESID 9 (K): H 7.620 7.620 7.342 0.278 RESID 10 (V): HA 3.740 3.740 3.498 0.242 RESID 10 (V): CA 64.500 64.500 65.100 -0.600 RESID 10 (V): CB 31.300 31.300 30.405 0.895 RESID 10 (V): H 7.960 7.960 7.881 0.079 RESID 11 (K): HA 3.670 3.670 3.820 -0.150 RESID 11 (K): H 8.240 8.240 7.533 0.707 RESID 12 (K): HA 3.980 3.980 4.115 -0.135 RESID 12 (K): CA 59.200 59.200 58.756 0.444 RESID 12 (K): H 7.870 7.870 7.431 0.439 RESID 13 (S): HA 4.250 4.250 4.235 0.015 RESID 13 (S): CA 61.200 61.200 61.718 -0.517 RESID 13 (S): CB 62.500 62.500 63.215 -0.716 RESID 13 (S): H 7.980 7.980 7.523 0.457 RESID 14 (V): HA 3.640 3.640 3.592 0.048 RESID 14 (V): CA 66.100 66.100 66.256 -0.156 RESID 14 (V): CB 31.000 31.000 31.464 -0.464 RESID 14 (V): H 8.460 8.460 8.494 -0.034 RESID 15 (K): HA 3.830 3.830 3.944 -0.114 RESID 15 (K): CA 60.300 60.300 59.652 0.648 RESID 15 (K): H 8.330 8.330 7.588 0.742 RESID 16 (K): HA 4.020 4.020 4.095 -0.075 RESID 16 (K): CA 58.900 58.900 58.969 -0.069 RESID 16 (K): H 7.760 7.760 7.630 0.130 RESID 17 (R): HA 4.210 4.210 4.137 0.073 RESID 17 (R): CA 57.300 57.300 58.184 -0.885 RESID 17 (R): CB 29.600 29.600 29.942 -0.342 RESID 17 (R): H 7.730 7.730 7.592 0.138 RESID 18 (L): HA 4.160 4.160 4.035 0.125 RESID 18 (L): CA 56.800 56.800 58.013 -1.213 RESID 18 (L): H 8.390 8.390 8.359 0.031 RESID 19 (K): HA 4.070 4.070 4.009 0.061 RESID 19 (K): CA 58.500 58.500 59.331 -0.831 RESID 19 (K): H 7.930 7.930 7.622 0.308 RESID 20 (K): HA 4.160 4.160 4.204 -0.044 RESID 20 (K): CA 57.400 57.400 57.746 -0.346 RESID 20 (K): H 7.450 7.450 7.746 -0.296 RESID 21 (I): HA 3.890 3.890 3.772 0.118 RESID 21 (I): CA 62.600 62.600 63.806 -1.206 RESID 21 (I): CB 38.300 38.300 38.256 0.044 RESID 21 (I): H 7.600 7.600 7.459 0.141 RESID 22 (F): HA 4.630 4.630 4.617 0.013 RESID 22 (F): CA 57.400 57.400 57.297 0.103 RESID 22 (F): H 7.940 7.940 7.983 -0.043 RESID 23 (K): HA 4.280 4.280 4.322 -0.042 RESID 23 (K): CA 56.400 56.400 57.455 -1.054 RESID 23 (K): H 7.820 7.820 7.977 -0.157 RESID 24 (K): HA 4.620 4.620 4.600 0.020 RESID 24 (K): CA 53.700 53.700 53.789 -0.089 RESID 24 (K): H 8.030 8.030 8.030 0.000 RESID 25 (P): HA 4.410 4.410 4.580 -0.170 RESID 25 (P): CA 63.000 63.000 63.553 -0.553 RESID 25 (P): CB 31.200 31.200 31.167 0.033 RESID 26 (M): HA 4.500 4.500 4.401 0.099 RESID 26 (M): CA 55.100 55.100 56.436 -1.336 RESID 26 (M): CB 33.100 33.100 32.965 0.135 RESID 26 (M): H 8.420 8.420 8.364 0.056 RESID 27 (V): HA 4.160 4.160 4.064 0.096 RESID 27 (V): CA 61.600 61.600 63.022 -1.422 RESID 27 (V): CB 32.300 32.300 32.161 0.139 RESID 27 (V): H 8.210 8.210 8.031 0.179 RESID 28 (I): HA 4.150 4.150 4.323 -0.173 RESID 28 (I): CA 60.800 60.800 61.005 -0.205 RESID 28 (I): CB 38.200 38.200 39.163 -0.963 RESID 28 (I): H 8.290 8.290 8.274 0.016 RESID 29 (G): CA 45.100 45.100 44.697 0.403 RESID 29 (G): H 8.560 8.560 8.769 -0.209 RESID 30 (V): HA 4.270 4.270 4.434 -0.164 RESID 30 (V): CA 60.900 60.900 60.878 0.022 RESID 30 (V): CB 32.900 32.900 33.309 -0.409 RESID 30 (V): H 7.660 7.660 7.593 0.067 RESID 31 (T): HA 4.350 4.350 4.305 0.045 RESID 31 (T): CA 61.300 61.300 62.459 -1.159 RESID 31 (T): CB 69.000 69.000 69.568 -0.568 RESID 31 (T): H 8.260 8.260 8.309 -0.049 RESID 32 (I): HA 4.320 4.320 4.233 0.087 RESID 32 (I): CA 57.800 57.800 59.728 -1.928 RESID 32 (I): CB 37.700 37.700 39.134 -1.434 RESID 32 (I): H 8.310 8.310 8.544 -0.234 RESID 33 (P): HA 4.470 4.470 4.360 0.110 RESID 33 (P): CA 62.900 62.900 63.878 -0.978 RESID 33 (P): CB 30.400 30.400 31.735 -1.335 N HA C CA CB H RESID 3 (F): ----- -0.125 ----- -0.327 ----- 0.551 RESID 4 (K): ----- 0.329 ----- -0.016 ----- 0.573 RESID 5 (K): ----- -0.053 ----- -0.093 ----- 0.705 RESID 6 (F): ----- 0.089 ----- ----- ----- 0.194 RESID 7 (F): ----- 0.409 ----- -1.157 ----- 0.262 RESID 8 (K): ----- 0.215 ----- 0.454 ----- 0.402 RESID 9 (K): ----- -0.036 ----- -0.235 ----- 0.278 RESID 10 (V): ----- 0.242 ----- -0.600 0.895 0.079 RESID 11 (K): ----- -0.150 ----- ----- ----- 0.707 RESID 12 (K): ----- -0.135 ----- 0.444 ----- 0.439 RESID 13 (S): ----- 0.015 ----- -0.517 -0.716 0.457 RESID 14 (V): ----- 0.048 ----- -0.156 -0.464 -0.034 RESID 15 (K): ----- -0.114 ----- 0.648 ----- 0.742 RESID 16 (K): ----- -0.075 ----- -0.069 ----- 0.130 RESID 17 (R): ----- 0.073 ----- -0.885 -0.342 0.138 RESID 18 (L): ----- 0.125 ----- -1.213 ----- 0.031 RESID 19 (K): ----- 0.061 ----- -0.831 ----- 0.308 RESID 20 (K): ----- -0.044 ----- -0.346 ----- -0.296 RESID 21 (I): ----- 0.118 ----- -1.206 0.044 0.141 RESID 22 (F): ----- 0.013 ----- 0.103 ----- -0.043 RESID 23 (K): ----- -0.042 ----- -1.054 ----- -0.157 RESID 24 (K): ----- 0.020 ----- -0.089 ----- 0.000 RESID 25 (P): ----- -0.170 ----- -0.553 0.033 ----- RESID 26 (M): ----- 0.099 ----- -1.336 0.135 0.056 RESID 27 (V): ----- 0.096 ----- -1.422 0.139 0.179 RESID 28 (I): ----- -0.173 ----- -0.205 -0.963 0.016 RESID 29 (G): ----- ----- ----- 0.403 ----- -0.209 RESID 30 (V): ----- -0.164 ----- 0.022 -0.409 0.067 RESID 31 (T): ----- 0.045 ----- -1.159 -0.568 -0.049 RESID 32 (I): ----- 0.087 ----- -1.928 -1.434 -0.234 RESID 33 (P): ----- 0.110 ----- -0.978 -1.335 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 33 Average Difference: -0.036 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.825 ppm Count: 30 Average Difference: 0.517 +/- 0.654 ppm DATA CS_STAT_INFO CB RMS: 0.704 ppm Count: 14 Average Difference: 0.352 +/- 0.633 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 30 Average Difference: -0.198 +/- 0.289 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.365 -0.045 RESID 2 (R): CA 56.600 56.600 57.532 -0.933 RESID 2 (R): CB 30.300 30.300 30.459 -0.159 RESID 2 (R): H 8.960 8.960 8.435 0.525 RESID 3 (F): HA 4.500 4.500 4.557 -0.057 RESID 3 (F): CA 59.500 59.500 59.959 -0.459 RESID 3 (F): H 8.640 8.640 8.138 0.502 RESID 4 (K): HA 3.980 3.980 3.666 0.314 RESID 4 (K): CA 59.600 59.600 59.548 0.052 RESID 4 (K): H 8.270 8.270 7.652 0.618 RESID 5 (K): HA 4.050 4.050 4.110 -0.060 RESID 5 (K): CA 58.800 58.800 58.848 -0.048 RESID 5 (K): H 8.230 8.230 7.621 0.609 RESID 6 (F): HA 4.350 4.350 4.243 0.107 RESID 6 (F): H 8.040 8.040 7.832 0.208 RESID 7 (F): HA 4.130 4.130 3.739 0.391 RESID 7 (F): CA 60.300 60.300 61.021 -0.721 RESID 7 (F): H 8.590 8.590 8.373 0.217 RESID 8 (K): HA 3.850 3.850 3.624 0.226 RESID 8 (K): CA 59.400 59.400 58.869 0.531 RESID 8 (K): H 8.120 8.120 7.753 0.367 RESID 9 (K): HA 4.090 4.090 4.107 -0.017 RESID 9 (K): CA 58.400 58.400 58.506 -0.106 RESID 9 (K): H 7.620 7.620 7.470 0.150 RESID 10 (V): HA 3.740 3.740 3.415 0.325 RESID 10 (V): CA 64.500 64.500 66.511 -2.011 RESID 10 (V): CB 31.300 31.300 31.265 0.035 RESID 10 (V): H 7.960 7.960 7.896 0.064 RESID 11 (K): HA 3.670 3.670 3.900 -0.230 RESID 11 (K): H 8.240 8.240 7.689 0.551 RESID 12 (K): HA 3.980 3.980 4.072 -0.092 RESID 12 (K): CA 59.200 59.200 59.138 0.062 RESID 12 (K): H 7.870 7.870 7.291 0.579 RESID 13 (S): HA 4.250 4.250 4.237 0.013 RESID 13 (S): CA 61.200 61.200 61.993 -0.793 RESID 13 (S): CB 62.500 62.500 63.247 -0.747 RESID 13 (S): H 7.980 7.980 7.621 0.359 RESID 14 (V): HA 3.640 3.640 3.630 0.010 RESID 14 (V): CA 66.100 66.100 66.240 -0.140 RESID 14 (V): CB 31.000 31.000 31.329 -0.329 RESID 14 (V): H 8.460 8.460 8.360 0.100 RESID 15 (K): HA 3.830 3.830 3.901 -0.071 RESID 15 (K): CA 60.300 60.300 59.728 0.572 RESID 15 (K): H 8.330 8.330 7.631 0.699 RESID 16 (K): HA 4.020 4.020 3.979 0.041 RESID 16 (K): CA 58.900 58.900 59.466 -0.566 RESID 16 (K): H 7.760 7.760 7.823 -0.063 RESID 17 (R): HA 4.210 4.210 4.106 0.104 RESID 17 (R): CA 57.300 57.300 58.572 -1.272 RESID 17 (R): CB 29.600 29.600 29.752 -0.151 RESID 17 (R): H 7.730 7.730 7.650 0.080 RESID 18 (L): HA 4.160 4.160 4.031 0.129 RESID 18 (L): CA 56.800 56.800 57.668 -0.868 RESID 18 (L): H 8.390 8.390 7.844 0.546 RESID 19 (K): HA 4.070 4.070 4.017 0.053 RESID 19 (K): CA 58.500 58.500 59.396 -0.896 RESID 19 (K): H 7.930 7.930 8.175 -0.245 RESID 20 (K): HA 4.160 4.160 4.179 -0.019 RESID 20 (K): CA 57.400 57.400 58.093 -0.693 RESID 20 (K): H 7.450 7.450 7.508 -0.058 RESID 21 (I): HA 3.890 3.890 3.790 0.100 RESID 21 (I): CA 62.600 62.600 63.791 -1.191 RESID 21 (I): CB 38.300 38.300 38.259 0.041 RESID 21 (I): H 7.600 7.600 7.603 -0.003 RESID 22 (F): HA 4.630 4.630 4.584 0.046 RESID 22 (F): CA 57.400 57.400 57.764 -0.364 RESID 22 (F): H 7.940 7.940 7.921 0.019 RESID 23 (K): HA 4.280 4.280 4.340 -0.060 RESID 23 (K): CA 56.400 56.400 56.744 -0.344 RESID 23 (K): H 7.820 7.820 7.693 0.127 RESID 24 (K): HA 4.620 4.620 4.272 0.348 RESID 24 (K): CA 53.700 53.700 55.206 -1.506 RESID 24 (K): H 8.030 8.030 7.924 0.106 RESID 25 (P): HA 4.410 4.410 4.508 -0.098 RESID 25 (P): CA 63.000 63.000 63.080 -0.080 RESID 25 (P): CB 31.200 31.200 31.928 -0.728 RESID 26 (M): HA 4.500 4.500 4.319 0.181 RESID 26 (M): CA 55.100 55.100 57.097 -1.997 RESID 26 (M): CB 33.100 33.100 32.996 0.104 RESID 26 (M): H 8.420 8.420 8.606 -0.186 RESID 27 (V): HA 4.160 4.160 4.074 0.086 RESID 27 (V): CA 61.600 61.600 62.640 -1.040 RESID 27 (V): CB 32.300 32.300 32.066 0.234 RESID 27 (V): H 8.210 8.210 7.937 0.273 RESID 28 (I): HA 4.150 4.150 4.288 -0.138 RESID 28 (I): CA 60.800 60.800 60.520 0.280 RESID 28 (I): CB 38.200 38.200 38.930 -0.730 RESID 28 (I): H 8.290 8.290 8.268 0.022 RESID 29 (G): CA 45.100 45.100 45.061 0.039 RESID 29 (G): H 8.560 8.560 8.705 -0.145 RESID 30 (V): HA 4.270 4.270 4.517 -0.247 RESID 30 (V): CA 60.900 60.900 60.715 0.185 RESID 30 (V): CB 32.900 32.900 32.885 0.015 RESID 30 (V): H 7.660 7.660 7.754 -0.094 RESID 31 (T): HA 4.350 4.350 4.541 -0.191 RESID 31 (T): CA 61.300 61.300 61.164 0.136 RESID 31 (T): CB 69.000 69.000 70.769 -1.769 RESID 31 (T): H 8.260 8.260 8.182 0.078 RESID 32 (I): HA 4.320 4.320 4.264 0.056 RESID 32 (I): CA 57.800 57.800 59.690 -1.890 RESID 32 (I): CB 37.700 37.700 39.113 -1.413 RESID 32 (I): H 8.310 8.310 8.374 -0.064 RESID 33 (P): HA 4.470 4.470 4.576 -0.106 RESID 33 (P): CA 62.900 62.900 63.404 -0.504 RESID 33 (P): CB 30.400 30.400 30.615 -0.215 N HA C CA CB H RESID 3 (F): ----- -0.057 ----- -0.459 ----- 0.502 RESID 4 (K): ----- 0.314 ----- 0.052 ----- 0.618 RESID 5 (K): ----- -0.060 ----- -0.048 ----- 0.609 RESID 6 (F): ----- 0.107 ----- ----- ----- 0.208 RESID 7 (F): ----- 0.391 ----- -0.721 ----- 0.217 RESID 8 (K): ----- 0.226 ----- 0.531 ----- 0.367 RESID 9 (K): ----- -0.017 ----- -0.106 ----- 0.150 RESID 10 (V): ----- 0.325 ----- -2.011 0.035 0.064 RESID 11 (K): ----- -0.230 ----- ----- ----- 0.551 RESID 12 (K): ----- -0.092 ----- 0.062 ----- 0.579 RESID 13 (S): ----- 0.013 ----- -0.793 -0.747 0.359 RESID 14 (V): ----- 0.010 ----- -0.140 -0.329 0.100 RESID 15 (K): ----- -0.071 ----- 0.572 ----- 0.699 RESID 16 (K): ----- 0.041 ----- -0.566 ----- -0.063 RESID 17 (R): ----- 0.104 ----- -1.272 -0.151 0.080 RESID 18 (L): ----- 0.129 ----- -0.868 ----- 0.546 RESID 19 (K): ----- 0.053 ----- -0.896 ----- -0.245 RESID 20 (K): ----- -0.019 ----- -0.693 ----- -0.058 RESID 21 (I): ----- 0.100 ----- -1.191 0.041 -0.003 RESID 22 (F): ----- 0.046 ----- -0.364 ----- 0.019 RESID 23 (K): ----- -0.060 ----- -0.344 ----- 0.127 RESID 24 (K): ----- 0.348 ----- -1.506 ----- 0.106 RESID 25 (P): ----- -0.098 ----- -0.080 -0.728 ----- RESID 26 (M): ----- 0.181 ----- -1.997 0.104 -0.186 RESID 27 (V): ----- 0.086 ----- -1.040 0.234 0.273 RESID 28 (I): ----- -0.138 ----- 0.280 -0.730 0.022 RESID 29 (G): ----- ----- ----- 0.039 ----- -0.145 RESID 30 (V): ----- -0.247 ----- 0.185 0.015 -0.094 RESID 31 (T): ----- -0.191 ----- 0.136 -1.769 0.078 RESID 32 (I): ----- 0.056 ----- -1.890 -1.413 -0.064 RESID 33 (P): ----- -0.106 ----- -0.504 -0.215 ----- 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: 33 Average Difference: -0.045 +/- 0.163 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: 0.892 ppm Count: 30 Average Difference: 0.552 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 0.708 ppm Count: 14 Average Difference: 0.415 +/- 0.595 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 30 Average Difference: -0.198 +/- 0.274 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.402 -0.082 RESID 2 (R): CA 56.600 56.600 55.697 0.903 RESID 2 (R): CB 30.300 30.300 30.324 -0.024 RESID 2 (R): H 8.960 8.960 8.535 0.425 RESID 3 (F): HA 4.500 4.500 4.481 0.019 RESID 3 (F): CA 59.500 59.500 58.846 0.654 RESID 3 (F): H 8.640 8.640 8.100 0.540 RESID 4 (K): HA 3.980 3.980 3.608 0.372 RESID 4 (K): CA 59.600 59.600 59.212 0.389 RESID 4 (K): H 8.270 8.270 7.462 0.808 RESID 5 (K): HA 4.050 4.050 4.092 -0.042 RESID 5 (K): CA 58.800 58.800 58.967 -0.167 RESID 5 (K): H 8.230 8.230 7.526 0.704 RESID 6 (F): HA 4.350 4.350 4.274 0.076 RESID 6 (F): H 8.040 8.040 7.858 0.182 RESID 7 (F): HA 4.130 4.130 3.756 0.374 RESID 7 (F): CA 60.300 60.300 61.244 -0.944 RESID 7 (F): H 8.590 8.590 8.338 0.252 RESID 8 (K): HA 3.850 3.850 3.687 0.163 RESID 8 (K): CA 59.400 59.400 58.498 0.902 RESID 8 (K): H 8.120 8.120 7.727 0.393 RESID 9 (K): HA 4.090 4.090 4.122 -0.032 RESID 9 (K): CA 58.400 58.400 58.768 -0.368 RESID 9 (K): H 7.620 7.620 7.492 0.128 RESID 10 (V): HA 3.740 3.740 3.498 0.242 RESID 10 (V): CA 64.500 64.500 65.163 -0.663 RESID 10 (V): CB 31.300 31.300 30.468 0.832 RESID 10 (V): H 7.960 7.960 7.883 0.077 RESID 11 (K): HA 3.670 3.670 3.852 -0.182 RESID 11 (K): H 8.240 8.240 7.466 0.774 RESID 12 (K): HA 3.980 3.980 4.093 -0.113 RESID 12 (K): CA 59.200 59.200 59.057 0.143 RESID 12 (K): H 7.870 7.870 7.400 0.470 RESID 13 (S): HA 4.250 4.250 4.267 -0.017 RESID 13 (S): CA 61.200 61.200 61.614 -0.414 RESID 13 (S): CB 62.500 62.500 63.009 -0.509 RESID 13 (S): H 7.980 7.980 7.557 0.423 RESID 14 (V): HA 3.640 3.640 3.645 -0.005 RESID 14 (V): CA 66.100 66.100 66.131 -0.031 RESID 14 (V): CB 31.000 31.000 31.450 -0.449 RESID 14 (V): H 8.460 8.460 8.432 0.028 RESID 15 (K): HA 3.830 3.830 3.911 -0.081 RESID 15 (K): CA 60.300 60.300 59.810 0.489 RESID 15 (K): H 8.330 8.330 7.557 0.773 RESID 16 (K): HA 4.020 4.020 4.061 -0.041 RESID 16 (K): CA 58.900 58.900 59.095 -0.195 RESID 16 (K): H 7.760 7.760 7.592 0.168 RESID 17 (R): HA 4.210 4.210 4.157 0.053 RESID 17 (R): CA 57.300 57.300 58.399 -1.099 RESID 17 (R): CB 29.600 29.600 29.818 -0.218 RESID 17 (R): H 7.730 7.730 7.407 0.323 RESID 18 (L): HA 4.160 4.160 3.970 0.190 RESID 18 (L): CA 56.800 56.800 58.071 -1.271 RESID 18 (L): H 8.390 8.390 8.324 0.066 RESID 19 (K): HA 4.070 4.070 3.982 0.088 RESID 19 (K): CA 58.500 58.500 59.530 -1.030 RESID 19 (K): H 7.930 7.930 7.625 0.305 RESID 20 (K): HA 4.160 4.160 4.171 -0.011 RESID 20 (K): CA 57.400 57.400 58.438 -1.038 RESID 20 (K): H 7.450 7.450 7.715 -0.265 RESID 21 (I): HA 3.890 3.890 3.719 0.171 RESID 21 (I): CA 62.600 62.600 63.693 -1.093 RESID 21 (I): CB 38.300 38.300 38.234 0.066 RESID 21 (I): H 7.600 7.600 7.477 0.123 RESID 22 (F): HA 4.630 4.630 4.521 0.109 RESID 22 (F): CA 57.400 57.400 57.677 -0.277 RESID 22 (F): H 7.940 7.940 7.951 -0.011 RESID 23 (K): HA 4.280 4.280 4.257 0.023 RESID 23 (K): CA 56.400 56.400 56.880 -0.480 RESID 23 (K): H 7.820 7.820 7.720 0.100 RESID 24 (K): HA 4.620 4.620 4.240 0.380 RESID 24 (K): CA 53.700 53.700 55.497 -1.797 RESID 24 (K): H 8.030 8.030 7.866 0.164 RESID 25 (P): HA 4.410 4.410 4.438 -0.028 RESID 25 (P): CA 63.000 63.000 62.666 0.334 RESID 25 (P): CB 31.200 31.200 32.397 -1.196 RESID 26 (M): HA 4.500 4.500 4.391 0.109 RESID 26 (M): CA 55.100 55.100 56.811 -1.711 RESID 26 (M): CB 33.100 33.100 32.544 0.556 RESID 26 (M): H 8.420 8.420 8.285 0.135 RESID 27 (V): HA 4.160 4.160 4.050 0.111 RESID 27 (V): CA 61.600 61.600 63.524 -1.924 RESID 27 (V): CB 32.300 32.300 32.418 -0.118 RESID 27 (V): H 8.210 8.210 7.763 0.447 RESID 28 (I): HA 4.150 4.150 4.302 -0.152 RESID 28 (I): CA 60.800 60.800 61.095 -0.295 RESID 28 (I): CB 38.200 38.200 38.839 -0.638 RESID 28 (I): H 8.290 8.290 8.340 -0.050 RESID 29 (G): CA 45.100 45.100 44.833 0.267 RESID 29 (G): H 8.560 8.560 8.787 -0.227 RESID 30 (V): HA 4.270 4.270 4.520 -0.250 RESID 30 (V): CA 60.900 60.900 61.244 -0.344 RESID 30 (V): CB 32.900 32.900 33.796 -0.896 RESID 30 (V): H 7.660 7.660 7.635 0.025 RESID 31 (T): HA 4.350 4.350 4.548 -0.198 RESID 31 (T): CA 61.300 61.300 61.139 0.161 RESID 31 (T): CB 69.000 69.000 70.929 -1.929 RESID 31 (T): H 8.260 8.260 8.070 0.190 RESID 32 (I): HA 4.320 4.320 4.286 0.034 RESID 32 (I): CA 57.800 57.800 59.814 -2.014 RESID 32 (I): CB 37.700 37.700 39.090 -1.390 RESID 32 (I): H 8.310 8.310 8.445 -0.135 RESID 33 (P): HA 4.470 4.470 4.568 -0.098 RESID 33 (P): CA 62.900 62.900 63.292 -0.392 RESID 33 (P): CB 30.400 30.400 30.784 -0.384 N HA C CA CB H RESID 3 (F): ----- 0.019 ----- 0.654 ----- 0.540 RESID 4 (K): ----- 0.372 ----- 0.389 ----- 0.808 RESID 5 (K): ----- -0.042 ----- -0.167 ----- 0.704 RESID 6 (F): ----- 0.076 ----- ----- ----- 0.182 RESID 7 (F): ----- 0.374 ----- -0.944 ----- 0.252 RESID 8 (K): ----- 0.163 ----- 0.902 ----- 0.393 RESID 9 (K): ----- -0.032 ----- -0.368 ----- 0.128 RESID 10 (V): ----- 0.242 ----- -0.663 0.832 0.077 RESID 11 (K): ----- -0.182 ----- ----- ----- 0.774 RESID 12 (K): ----- -0.113 ----- 0.143 ----- 0.470 RESID 13 (S): ----- -0.017 ----- -0.414 -0.509 0.423 RESID 14 (V): ----- -0.005 ----- -0.031 -0.449 0.028 RESID 15 (K): ----- -0.081 ----- 0.489 ----- 0.773 RESID 16 (K): ----- -0.041 ----- -0.195 ----- 0.168 RESID 17 (R): ----- 0.053 ----- -1.099 -0.218 0.323 RESID 18 (L): ----- 0.190 ----- -1.271 ----- 0.066 RESID 19 (K): ----- 0.088 ----- -1.030 ----- 0.305 RESID 20 (K): ----- -0.011 ----- -1.038 ----- -0.265 RESID 21 (I): ----- 0.171 ----- -1.093 0.066 0.123 RESID 22 (F): ----- 0.109 ----- -0.277 ----- -0.011 RESID 23 (K): ----- 0.023 ----- -0.480 ----- 0.100 RESID 24 (K): ----- 0.380 ----- -1.797 ----- 0.164 RESID 25 (P): ----- -0.028 ----- 0.334 -1.196 ----- RESID 26 (M): ----- 0.109 ----- -1.711 0.556 0.135 RESID 27 (V): ----- 0.111 ----- -1.924 -0.118 0.447 RESID 28 (I): ----- -0.152 ----- -0.295 -0.638 -0.050 RESID 29 (G): ----- ----- ----- 0.267 ----- -0.227 RESID 30 (V): ----- -0.250 ----- -0.344 -0.896 0.025 RESID 31 (T): ----- -0.198 ----- 0.161 -1.929 0.190 RESID 32 (I): ----- 0.034 ----- -2.014 -1.390 -0.135 RESID 33 (P): ----- -0.098 ----- -0.392 -0.384 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 33 Average Difference: -0.048 +/- 0.161 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: 0.915 ppm Count: 30 Average Difference: 0.443 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 14 Average Difference: 0.450 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 30 Average Difference: -0.245 +/- 0.286 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.196 0.124 RESID 2 (R): CA 56.600 56.600 58.318 -1.718 RESID 2 (R): CB 30.300 30.300 30.023 0.277 RESID 2 (R): H 8.960 8.960 8.757 0.203 RESID 3 (F): HA 4.500 4.500 4.632 -0.132 RESID 3 (F): CA 59.500 59.500 59.309 0.191 RESID 3 (F): H 8.640 8.640 8.050 0.590 RESID 4 (K): HA 3.980 3.980 3.649 0.331 RESID 4 (K): CA 59.600 59.600 59.543 0.057 RESID 4 (K): H 8.270 8.270 7.075 1.195 RESID 5 (K): HA 4.050 4.050 4.091 -0.041 RESID 5 (K): CA 58.800 58.800 58.855 -0.055 RESID 5 (K): H 8.230 8.230 7.530 0.700 RESID 6 (F): HA 4.350 4.350 4.266 0.084 RESID 6 (F): H 8.040 8.040 7.850 0.190 RESID 7 (F): HA 4.130 4.130 3.742 0.388 RESID 7 (F): CA 60.300 60.300 61.069 -0.769 RESID 7 (F): H 8.590 8.590 8.333 0.257 RESID 8 (K): HA 3.850 3.850 3.601 0.249 RESID 8 (K): CA 59.400 59.400 58.810 0.590 RESID 8 (K): H 8.120 8.120 7.679 0.441 RESID 9 (K): HA 4.090 4.090 4.128 -0.038 RESID 9 (K): CA 58.400 58.400 58.285 0.115 RESID 9 (K): H 7.620 7.620 7.449 0.171 RESID 10 (V): HA 3.740 3.740 3.404 0.336 RESID 10 (V): CA 64.500 64.500 66.401 -1.901 RESID 10 (V): CB 31.300 31.300 31.207 0.093 RESID 10 (V): H 7.960 7.960 7.904 0.056 RESID 11 (K): HA 3.670 3.670 3.856 -0.186 RESID 11 (K): H 8.240 8.240 7.557 0.683 RESID 12 (K): HA 3.980 3.980 4.106 -0.126 RESID 12 (K): CA 59.200 59.200 58.961 0.239 RESID 12 (K): H 7.870 7.870 7.470 0.400 RESID 13 (S): HA 4.250 4.250 4.228 0.022 RESID 13 (S): CA 61.200 61.200 61.937 -0.737 RESID 13 (S): CB 62.500 62.500 63.250 -0.750 RESID 13 (S): H 7.980 7.980 7.575 0.405 RESID 14 (V): HA 3.640 3.640 3.605 0.035 RESID 14 (V): CA 66.100 66.100 66.347 -0.247 RESID 14 (V): CB 31.000 31.000 31.396 -0.396 RESID 14 (V): H 8.460 8.460 8.540 -0.080 RESID 15 (K): HA 3.830 3.830 3.962 -0.132 RESID 15 (K): CA 60.300 60.300 59.550 0.750 RESID 15 (K): H 8.330 8.330 7.586 0.744 RESID 16 (K): HA 4.020 4.020 4.154 -0.134 RESID 16 (K): CA 58.900 58.900 58.978 -0.078 RESID 16 (K): H 7.760 7.760 7.586 0.174 RESID 17 (R): HA 4.210 4.210 4.138 0.072 RESID 17 (R): CA 57.300 57.300 58.427 -1.127 RESID 17 (R): CB 29.600 29.600 29.765 -0.165 RESID 17 (R): H 7.730 7.730 7.371 0.359 RESID 18 (L): HA 4.160 4.160 4.047 0.113 RESID 18 (L): CA 56.800 56.800 58.032 -1.232 RESID 18 (L): H 8.390 8.390 8.511 -0.121 RESID 19 (K): HA 4.070 4.070 4.031 0.039 RESID 19 (K): CA 58.500 58.500 59.124 -0.625 RESID 19 (K): H 7.930 7.930 7.534 0.396 RESID 20 (K): HA 4.160 4.160 4.183 -0.023 RESID 20 (K): CA 57.400 57.400 58.077 -0.677 RESID 20 (K): H 7.450 7.450 7.753 -0.303 RESID 21 (I): HA 3.890 3.890 3.783 0.107 RESID 21 (I): CA 62.600 62.600 63.651 -1.051 RESID 21 (I): CB 38.300 38.300 38.240 0.060 RESID 21 (I): H 7.600 7.600 7.550 0.050 RESID 22 (F): HA 4.630 4.630 4.605 0.025 RESID 22 (F): CA 57.400 57.400 57.457 -0.057 RESID 22 (F): H 7.940 7.940 7.703 0.237 RESID 23 (K): HA 4.280 4.280 4.405 -0.125 RESID 23 (K): CA 56.400 56.400 56.065 0.335 RESID 23 (K): H 7.820 7.820 7.791 0.029 RESID 24 (K): HA 4.620 4.620 4.390 0.230 RESID 24 (K): CA 53.700 53.700 55.366 -1.666 RESID 24 (K): H 8.030 8.030 7.823 0.207 RESID 25 (P): HA 4.410 4.410 4.569 -0.159 RESID 25 (P): CA 63.000 63.000 62.969 0.031 RESID 25 (P): CB 31.200 31.200 32.260 -1.060 RESID 26 (M): HA 4.500 4.500 4.446 0.054 RESID 26 (M): CA 55.100 55.100 56.613 -1.513 RESID 26 (M): CB 33.100 33.100 32.822 0.278 RESID 26 (M): H 8.420 8.420 8.323 0.097 RESID 27 (V): HA 4.160 4.160 4.012 0.148 RESID 27 (V): CA 61.600 61.600 63.208 -1.608 RESID 27 (V): CB 32.300 32.300 32.166 0.134 RESID 27 (V): H 8.210 8.210 7.686 0.524 RESID 28 (I): HA 4.150 4.150 4.162 -0.012 RESID 28 (I): CA 60.800 60.800 61.401 -0.601 RESID 28 (I): CB 38.200 38.200 38.364 -0.164 RESID 28 (I): H 8.290 8.290 8.287 0.003 RESID 29 (G): CA 45.100 45.100 44.831 0.268 RESID 29 (G): H 8.560 8.560 8.841 -0.281 RESID 30 (V): HA 4.270 4.270 4.521 -0.251 RESID 30 (V): CA 60.900 60.900 60.501 0.399 RESID 30 (V): CB 32.900 32.900 33.537 -0.637 RESID 30 (V): H 7.660 7.660 7.727 -0.067 RESID 31 (T): HA 4.350 4.350 4.523 -0.173 RESID 31 (T): CA 61.300 61.300 60.964 0.336 RESID 31 (T): CB 69.000 69.000 70.660 -1.660 RESID 31 (T): H 8.260 8.260 8.069 0.191 RESID 32 (I): HA 4.320 4.320 4.215 0.105 RESID 32 (I): CA 57.800 57.800 60.216 -2.416 RESID 32 (I): CB 37.700 37.700 38.767 -1.067 RESID 32 (I): H 8.310 8.310 8.513 -0.203 RESID 33 (P): HA 4.470 4.470 4.386 0.084 RESID 33 (P): CA 62.900 62.900 63.736 -0.836 RESID 33 (P): CB 30.400 30.400 31.900 -1.500 N HA C CA CB H RESID 3 (F): ----- -0.132 ----- 0.191 ----- 0.590 RESID 4 (K): ----- 0.331 ----- 0.057 ----- 1.195 RESID 5 (K): ----- -0.041 ----- -0.055 ----- 0.700 RESID 6 (F): ----- 0.084 ----- ----- ----- 0.190 RESID 7 (F): ----- 0.388 ----- -0.769 ----- 0.257 RESID 8 (K): ----- 0.249 ----- 0.590 ----- 0.441 RESID 9 (K): ----- -0.038 ----- 0.115 ----- 0.171 RESID 10 (V): ----- 0.336 ----- -1.901 0.093 0.056 RESID 11 (K): ----- -0.186 ----- ----- ----- 0.683 RESID 12 (K): ----- -0.126 ----- 0.239 ----- 0.400 RESID 13 (S): ----- 0.022 ----- -0.737 -0.750 0.405 RESID 14 (V): ----- 0.035 ----- -0.247 -0.396 -0.080 RESID 15 (K): ----- -0.132 ----- 0.750 ----- 0.744 RESID 16 (K): ----- -0.134 ----- -0.078 ----- 0.174 RESID 17 (R): ----- 0.072 ----- -1.127 -0.165 0.359 RESID 18 (L): ----- 0.113 ----- -1.232 ----- -0.121 RESID 19 (K): ----- 0.039 ----- -0.625 ----- 0.396 RESID 20 (K): ----- -0.023 ----- -0.677 ----- -0.303 RESID 21 (I): ----- 0.107 ----- -1.051 0.060 0.050 RESID 22 (F): ----- 0.025 ----- -0.057 ----- 0.237 RESID 23 (K): ----- -0.125 ----- 0.335 ----- 0.029 RESID 24 (K): ----- 0.230 ----- -1.666 ----- 0.207 RESID 25 (P): ----- -0.159 ----- 0.031 -1.060 ----- RESID 26 (M): ----- 0.054 ----- -1.513 0.278 0.097 RESID 27 (V): ----- 0.148 ----- -1.608 0.134 0.524 RESID 28 (I): ----- -0.012 ----- -0.601 -0.164 0.003 RESID 29 (G): ----- ----- ----- 0.268 ----- -0.281 RESID 30 (V): ----- -0.251 ----- 0.399 -0.637 -0.067 RESID 31 (T): ----- -0.173 ----- 0.336 -1.660 0.191 RESID 32 (I): ----- 0.105 ----- -2.416 -1.067 -0.203 RESID 33 (P): ----- 0.084 ----- -0.836 -1.500 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 33 Average Difference: -0.041 +/- 0.161 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: 0.975 ppm Count: 30 Average Difference: 0.520 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 14 Average Difference: 0.468 +/- 0.654 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 30 Average Difference: -0.242 +/- 0.333 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.471 -0.151 RESID 2 (R): CA 56.600 56.600 55.845 0.755 RESID 2 (R): CB 30.300 30.300 30.394 -0.094 RESID 2 (R): H 8.960 8.960 8.631 0.329 RESID 3 (F): HA 4.500 4.500 4.490 0.010 RESID 3 (F): CA 59.500 59.500 58.897 0.603 RESID 3 (F): H 8.640 8.640 8.059 0.581 RESID 4 (K): HA 3.980 3.980 3.639 0.341 RESID 4 (K): CA 59.600 59.600 59.260 0.340 RESID 4 (K): H 8.270 8.270 7.532 0.738 RESID 5 (K): HA 4.050 4.050 4.105 -0.055 RESID 5 (K): CA 58.800 58.800 58.842 -0.042 RESID 5 (K): H 8.230 8.230 7.504 0.726 RESID 6 (F): HA 4.350 4.350 4.239 0.111 RESID 6 (F): H 8.040 8.040 7.844 0.196 RESID 7 (F): HA 4.130 4.130 3.797 0.333 RESID 7 (F): CA 60.300 60.300 61.026 -0.726 RESID 7 (F): H 8.590 8.590 8.379 0.211 RESID 8 (K): HA 3.850 3.850 3.719 0.131 RESID 8 (K): CA 59.400 59.400 57.844 1.556 RESID 8 (K): H 8.120 8.120 7.661 0.459 RESID 9 (K): HA 4.090 4.090 4.144 -0.054 RESID 9 (K): CA 58.400 58.400 58.453 -0.053 RESID 9 (K): H 7.620 7.620 7.484 0.136 RESID 10 (V): HA 3.740 3.740 3.497 0.243 RESID 10 (V): CA 64.500 64.500 66.335 -1.835 RESID 10 (V): CB 31.300 31.300 30.799 0.501 RESID 10 (V): H 7.960 7.960 8.091 -0.131 RESID 11 (K): HA 3.670 3.670 3.887 -0.217 RESID 11 (K): H 8.240 8.240 7.440 0.800 RESID 12 (K): HA 3.980 3.980 4.132 -0.152 RESID 12 (K): CA 59.200 59.200 58.836 0.364 RESID 12 (K): H 7.870 7.870 7.450 0.420 RESID 13 (S): HA 4.250 4.250 4.244 0.006 RESID 13 (S): CA 61.200 61.200 61.711 -0.511 RESID 13 (S): CB 62.500 62.500 63.097 -0.597 RESID 13 (S): H 7.980 7.980 7.529 0.451 RESID 14 (V): HA 3.640 3.640 3.582 0.058 RESID 14 (V): CA 66.100 66.100 66.074 0.026 RESID 14 (V): CB 31.000 31.000 31.503 -0.503 RESID 14 (V): H 8.460 8.460 8.382 0.078 RESID 15 (K): HA 3.830 3.830 3.988 -0.158 RESID 15 (K): CA 60.300 60.300 59.557 0.743 RESID 15 (K): H 8.330 8.330 7.538 0.792 RESID 16 (K): HA 4.020 4.020 4.136 -0.116 RESID 16 (K): CA 58.900 58.900 58.742 0.158 RESID 16 (K): H 7.760 7.760 7.723 0.037 RESID 17 (R): HA 4.210 4.210 4.098 0.112 RESID 17 (R): CA 57.300 57.300 58.766 -1.466 RESID 17 (R): CB 29.600 29.600 29.763 -0.163 RESID 17 (R): H 7.730 7.730 7.546 0.184 RESID 18 (L): HA 4.160 4.160 4.055 0.105 RESID 18 (L): CA 56.800 56.800 57.244 -0.444 RESID 18 (L): H 8.390 8.390 7.686 0.704 RESID 19 (K): HA 4.070 4.070 4.021 0.049 RESID 19 (K): CA 58.500 58.500 59.321 -0.821 RESID 19 (K): H 7.930 7.930 8.101 -0.171 RESID 20 (K): HA 4.160 4.160 4.172 -0.012 RESID 20 (K): CA 57.400 57.400 58.092 -0.691 RESID 20 (K): H 7.450 7.450 7.557 -0.107 RESID 21 (I): HA 3.890 3.890 3.752 0.138 RESID 21 (I): CA 62.600 62.600 63.916 -1.316 RESID 21 (I): CB 38.300 38.300 38.244 0.056 RESID 21 (I): H 7.600 7.600 7.476 0.124 RESID 22 (F): HA 4.630 4.630 4.553 0.077 RESID 22 (F): CA 57.400 57.400 57.397 0.003 RESID 22 (F): H 7.940 7.940 8.006 -0.066 RESID 23 (K): HA 4.280 4.280 4.223 0.057 RESID 23 (K): CA 56.400 56.400 57.312 -0.912 RESID 23 (K): H 7.820 7.820 7.629 0.191 RESID 24 (K): HA 4.620 4.620 4.269 0.351 RESID 24 (K): CA 53.700 53.700 54.975 -1.275 RESID 24 (K): H 8.030 8.030 8.077 -0.047 RESID 25 (P): HA 4.410 4.410 4.492 -0.082 RESID 25 (P): CA 63.000 63.000 63.133 -0.133 RESID 25 (P): CB 31.200 31.200 31.631 -0.431 RESID 26 (M): HA 4.500 4.500 4.388 0.112 RESID 26 (M): CA 55.100 55.100 56.717 -1.617 RESID 26 (M): CB 33.100 33.100 33.013 0.087 RESID 26 (M): H 8.420 8.420 8.714 -0.294 RESID 27 (V): HA 4.160 4.160 4.037 0.123 RESID 27 (V): CA 61.600 61.600 63.224 -1.624 RESID 27 (V): CB 32.300 32.300 32.148 0.152 RESID 27 (V): H 8.210 8.210 7.981 0.229 RESID 28 (I): HA 4.150 4.150 4.292 -0.142 RESID 28 (I): CA 60.800 60.800 60.967 -0.167 RESID 28 (I): CB 38.200 38.200 39.320 -1.120 RESID 28 (I): H 8.290 8.290 8.254 0.036 RESID 29 (G): CA 45.100 45.100 44.846 0.254 RESID 29 (G): H 8.560 8.560 8.693 -0.133 RESID 30 (V): HA 4.270 4.270 4.476 -0.206 RESID 30 (V): CA 60.900 60.900 61.015 -0.115 RESID 30 (V): CB 32.900 32.900 33.560 -0.660 RESID 30 (V): H 7.660 7.660 7.619 0.041 RESID 31 (T): HA 4.350 4.350 4.498 -0.148 RESID 31 (T): CA 61.300 61.300 61.335 -0.035 RESID 31 (T): CB 69.000 69.000 70.718 -1.718 RESID 31 (T): H 8.260 8.260 8.007 0.253 RESID 32 (I): HA 4.320 4.320 4.175 0.145 RESID 32 (I): CA 57.800 57.800 60.295 -2.495 RESID 32 (I): CB 37.700 37.700 38.583 -0.883 RESID 32 (I): H 8.310 8.310 8.472 -0.162 RESID 33 (P): HA 4.470 4.470 4.374 0.096 RESID 33 (P): CA 62.900 62.900 63.693 -0.793 RESID 33 (P): CB 30.400 30.400 31.887 -1.486 N HA C CA CB H RESID 3 (F): ----- 0.010 ----- 0.603 ----- 0.581 RESID 4 (K): ----- 0.341 ----- 0.340 ----- 0.738 RESID 5 (K): ----- -0.055 ----- -0.042 ----- 0.726 RESID 6 (F): ----- 0.111 ----- ----- ----- 0.196 RESID 7 (F): ----- 0.333 ----- -0.726 ----- 0.211 RESID 8 (K): ----- 0.131 ----- 1.556 ----- 0.459 RESID 9 (K): ----- -0.054 ----- -0.053 ----- 0.136 RESID 10 (V): ----- 0.243 ----- -1.835 0.501 -0.131 RESID 11 (K): ----- -0.217 ----- ----- ----- 0.800 RESID 12 (K): ----- -0.152 ----- 0.364 ----- 0.420 RESID 13 (S): ----- 0.006 ----- -0.511 -0.597 0.451 RESID 14 (V): ----- 0.058 ----- 0.026 -0.503 0.078 RESID 15 (K): ----- -0.158 ----- 0.743 ----- 0.792 RESID 16 (K): ----- -0.116 ----- 0.158 ----- 0.037 RESID 17 (R): ----- 0.112 ----- -1.466 -0.163 0.184 RESID 18 (L): ----- 0.105 ----- -0.444 ----- 0.704 RESID 19 (K): ----- 0.049 ----- -0.821 ----- -0.171 RESID 20 (K): ----- -0.012 ----- -0.691 ----- -0.107 RESID 21 (I): ----- 0.138 ----- -1.316 0.056 0.124 RESID 22 (F): ----- 0.077 ----- 0.003 ----- -0.066 RESID 23 (K): ----- 0.057 ----- -0.912 ----- 0.191 RESID 24 (K): ----- 0.351 ----- -1.275 ----- -0.047 RESID 25 (P): ----- -0.082 ----- -0.133 -0.431 ----- RESID 26 (M): ----- 0.112 ----- -1.617 0.087 -0.294 RESID 27 (V): ----- 0.123 ----- -1.624 0.152 0.229 RESID 28 (I): ----- -0.142 ----- -0.167 -1.120 0.036 RESID 29 (G): ----- ----- ----- 0.254 ----- -0.133 RESID 30 (V): ----- -0.206 ----- -0.115 -0.660 0.041 RESID 31 (T): ----- -0.148 ----- -0.035 -1.718 0.253 RESID 32 (I): ----- 0.145 ----- -2.495 -0.883 -0.162 RESID 33 (P): ----- 0.096 ----- -0.793 -1.486 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 33 Average Difference: -0.047 +/- 0.159 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: 0.971 ppm Count: 30 Average Difference: 0.409 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.790 ppm Count: 14 Average Difference: 0.490 +/- 0.644 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 30 Average Difference: -0.220 +/- 0.318 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.453 -0.133 RESID 2 (R): CA 56.600 56.600 57.023 -0.423 RESID 2 (R): CB 30.300 30.300 30.631 -0.331 RESID 2 (R): H 8.960 8.960 8.469 0.491 RESID 3 (F): HA 4.500 4.500 4.646 -0.146 RESID 3 (F): CA 59.500 59.500 59.578 -0.078 RESID 3 (F): H 8.640 8.640 8.069 0.571 RESID 4 (K): HA 3.980 3.980 3.609 0.371 RESID 4 (K): CA 59.600 59.600 59.665 -0.065 RESID 4 (K): H 8.270 8.270 7.654 0.616 RESID 5 (K): HA 4.050 4.050 4.080 -0.030 RESID 5 (K): CA 58.800 58.800 58.941 -0.141 RESID 5 (K): H 8.230 8.230 7.680 0.550 RESID 6 (F): HA 4.350 4.350 4.438 -0.088 RESID 6 (F): H 8.040 8.040 7.894 0.146 RESID 7 (F): HA 4.130 4.130 3.825 0.305 RESID 7 (F): CA 60.300 60.300 61.317 -1.017 RESID 7 (F): H 8.590 8.590 8.216 0.374 RESID 8 (K): HA 3.850 3.850 3.657 0.193 RESID 8 (K): CA 59.400 59.400 59.071 0.329 RESID 8 (K): H 8.120 8.120 7.867 0.253 RESID 9 (K): HA 4.090 4.090 4.071 0.019 RESID 9 (K): CA 58.400 58.400 59.008 -0.608 RESID 9 (K): H 7.620 7.620 7.303 0.317 RESID 10 (V): HA 3.740 3.740 3.523 0.217 RESID 10 (V): CA 64.500 64.500 65.971 -1.471 RESID 10 (V): CB 31.300 31.300 31.273 0.027 RESID 10 (V): H 7.960 7.960 7.581 0.379 RESID 11 (K): HA 3.670 3.670 3.732 -0.062 RESID 11 (K): H 8.240 8.240 7.955 0.285 RESID 12 (K): HA 3.980 3.980 4.082 -0.102 RESID 12 (K): CA 59.200 59.200 58.979 0.221 RESID 12 (K): H 7.870 7.870 7.416 0.454 RESID 13 (S): HA 4.250 4.250 4.256 -0.006 RESID 13 (S): CA 61.200 61.200 61.418 -0.218 RESID 13 (S): CB 62.500 62.500 62.995 -0.495 RESID 13 (S): H 7.980 7.980 7.738 0.242 RESID 14 (V): HA 3.640 3.640 3.543 0.097 RESID 14 (V): CA 66.100 66.100 66.371 -0.271 RESID 14 (V): CB 31.000 31.000 31.389 -0.389 RESID 14 (V): H 8.460 8.460 8.649 -0.189 RESID 15 (K): HA 3.830 3.830 3.927 -0.097 RESID 15 (K): CA 60.300 60.300 59.683 0.617 RESID 15 (K): H 8.330 8.330 7.651 0.679 RESID 16 (K): HA 4.020 4.020 4.038 -0.018 RESID 16 (K): CA 58.900 58.900 59.216 -0.316 RESID 16 (K): H 7.760 7.760 7.694 0.066 RESID 17 (R): HA 4.210 4.210 4.112 0.098 RESID 17 (R): CA 57.300 57.300 58.258 -0.958 RESID 17 (R): CB 29.600 29.600 29.775 -0.175 RESID 17 (R): H 7.730 7.730 7.726 0.004 RESID 18 (L): HA 4.160 4.160 4.134 0.026 RESID 18 (L): CA 56.800 56.800 57.430 -0.630 RESID 18 (L): H 8.390 8.390 7.873 0.517 RESID 19 (K): HA 4.070 4.070 4.015 0.055 RESID 19 (K): CA 58.500 58.500 59.411 -0.911 RESID 19 (K): H 7.930 7.930 7.703 0.227 RESID 20 (K): HA 4.160 4.160 4.153 0.007 RESID 20 (K): CA 57.400 57.400 58.583 -1.183 RESID 20 (K): H 7.450 7.450 7.523 -0.073 RESID 21 (I): HA 3.890 3.890 3.772 0.118 RESID 21 (I): CA 62.600 62.600 63.725 -1.125 RESID 21 (I): CB 38.300 38.300 38.261 0.039 RESID 21 (I): H 7.600 7.600 7.531 0.069 RESID 22 (F): HA 4.630 4.630 4.608 0.022 RESID 22 (F): CA 57.400 57.400 57.292 0.108 RESID 22 (F): H 7.940 7.940 7.821 0.119 RESID 23 (K): HA 4.280 4.280 4.310 -0.030 RESID 23 (K): CA 56.400 56.400 56.747 -0.347 RESID 23 (K): H 7.820 7.820 7.871 -0.051 RESID 24 (K): HA 4.620 4.620 4.307 0.313 RESID 24 (K): CA 53.700 53.700 55.909 -2.209 RESID 24 (K): H 8.030 8.030 7.997 0.033 RESID 25 (P): HA 4.410 4.410 4.472 -0.062 RESID 25 (P): CA 63.000 63.000 63.062 -0.062 RESID 25 (P): CB 31.200 31.200 32.497 -1.297 RESID 26 (M): HA 4.500 4.500 4.603 -0.103 RESID 26 (M): CA 55.100 55.100 54.693 0.407 RESID 26 (M): CB 33.100 33.100 32.715 0.385 RESID 26 (M): H 8.420 8.420 8.308 0.112 RESID 27 (V): HA 4.160 4.160 4.048 0.112 RESID 27 (V): CA 61.600 61.600 62.590 -0.991 RESID 27 (V): CB 32.300 32.300 32.435 -0.135 RESID 27 (V): H 8.210 8.210 8.328 -0.118 RESID 28 (I): HA 4.150 4.150 4.255 -0.105 RESID 28 (I): CA 60.800 60.800 61.195 -0.395 RESID 28 (I): CB 38.200 38.200 39.499 -1.299 RESID 28 (I): H 8.290 8.290 8.287 0.003 RESID 29 (G): CA 45.100 45.100 44.880 0.220 RESID 29 (G): H 8.560 8.560 8.719 -0.159 RESID 30 (V): HA 4.270 4.270 4.458 -0.188 RESID 30 (V): CA 60.900 60.900 60.876 0.024 RESID 30 (V): CB 32.900 32.900 33.318 -0.417 RESID 30 (V): H 7.660 7.660 7.613 0.047 RESID 31 (T): HA 4.350 4.350 4.410 -0.060 RESID 31 (T): CA 61.300 61.300 61.607 -0.307 RESID 31 (T): CB 69.000 69.000 69.666 -0.666 RESID 31 (T): H 8.260 8.260 8.073 0.187 RESID 32 (I): HA 4.320 4.320 4.315 0.005 RESID 32 (I): CA 57.800 57.800 59.496 -1.696 RESID 32 (I): CB 37.700 37.700 39.172 -1.472 RESID 32 (I): H 8.310 8.310 8.380 -0.070 RESID 33 (P): HA 4.470 4.470 4.590 -0.120 RESID 33 (P): CA 62.900 62.900 63.288 -0.388 RESID 33 (P): CB 30.400 30.400 30.824 -0.424 N HA C CA CB H RESID 3 (F): ----- -0.146 ----- -0.078 ----- 0.571 RESID 4 (K): ----- 0.371 ----- -0.065 ----- 0.616 RESID 5 (K): ----- -0.030 ----- -0.141 ----- 0.550 RESID 6 (F): ----- -0.088 ----- ----- ----- 0.146 RESID 7 (F): ----- 0.305 ----- -1.017 ----- 0.374 RESID 8 (K): ----- 0.193 ----- 0.329 ----- 0.253 RESID 9 (K): ----- 0.019 ----- -0.608 ----- 0.317 RESID 10 (V): ----- 0.217 ----- -1.471 0.027 0.379 RESID 11 (K): ----- -0.062 ----- ----- ----- 0.285 RESID 12 (K): ----- -0.102 ----- 0.221 ----- 0.454 RESID 13 (S): ----- -0.006 ----- -0.218 -0.495 0.242 RESID 14 (V): ----- 0.097 ----- -0.271 -0.389 -0.189 RESID 15 (K): ----- -0.097 ----- 0.617 ----- 0.679 RESID 16 (K): ----- -0.018 ----- -0.316 ----- 0.066 RESID 17 (R): ----- 0.098 ----- -0.958 -0.175 0.004 RESID 18 (L): ----- 0.026 ----- -0.630 ----- 0.517 RESID 19 (K): ----- 0.055 ----- -0.911 ----- 0.227 RESID 20 (K): ----- 0.007 ----- -1.183 ----- -0.073 RESID 21 (I): ----- 0.118 ----- -1.125 0.039 0.069 RESID 22 (F): ----- 0.022 ----- 0.108 ----- 0.119 RESID 23 (K): ----- -0.030 ----- -0.347 ----- -0.051 RESID 24 (K): ----- 0.313 ----- -2.209 ----- 0.033 RESID 25 (P): ----- -0.062 ----- -0.062 -1.297 ----- RESID 26 (M): ----- -0.103 ----- 0.407 0.385 0.112 RESID 27 (V): ----- 0.112 ----- -0.991 -0.135 -0.118 RESID 28 (I): ----- -0.105 ----- -0.395 -1.299 0.003 RESID 29 (G): ----- ----- ----- 0.220 ----- -0.159 RESID 30 (V): ----- -0.188 ----- 0.024 -0.417 0.047 RESID 31 (T): ----- -0.060 ----- -0.307 -0.666 0.187 RESID 32 (I): ----- 0.005 ----- -1.696 -1.472 -0.070 RESID 33 (P): ----- -0.120 ----- -0.388 -0.424 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 33 Average Difference: -0.028 +/- 0.141 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: 0.792 ppm Count: 30 Average Difference: 0.463 +/- 0.654 ppm DATA CS_STAT_INFO CB RMS: 0.709 ppm Count: 14 Average Difference: 0.475 +/- 0.546 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 30 Average Difference: -0.203 +/- 0.247 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.370 -0.050 RESID 2 (R): CA 56.600 56.600 55.724 0.876 RESID 2 (R): CB 30.300 30.300 30.087 0.213 RESID 2 (R): H 8.960 8.960 8.432 0.528 RESID 3 (F): HA 4.500 4.500 4.428 0.072 RESID 3 (F): CA 59.500 59.500 58.980 0.520 RESID 3 (F): H 8.640 8.640 8.172 0.468 RESID 4 (K): HA 3.980 3.980 3.620 0.360 RESID 4 (K): CA 59.600 59.600 59.315 0.285 RESID 4 (K): H 8.270 8.270 7.554 0.716 RESID 5 (K): HA 4.050 4.050 4.107 -0.057 RESID 5 (K): CA 58.800 58.800 58.836 -0.036 RESID 5 (K): H 8.230 8.230 7.578 0.652 RESID 6 (F): HA 4.350 4.350 4.256 0.094 RESID 6 (F): H 8.040 8.040 7.842 0.198 RESID 7 (F): HA 4.130 4.130 3.713 0.417 RESID 7 (F): CA 60.300 60.300 61.330 -1.030 RESID 7 (F): H 8.590 8.590 8.317 0.273 RESID 8 (K): HA 3.850 3.850 3.680 0.170 RESID 8 (K): CA 59.400 59.400 59.067 0.333 RESID 8 (K): H 8.120 8.120 7.738 0.382 RESID 9 (K): HA 4.090 4.090 4.117 -0.027 RESID 9 (K): CA 58.400 58.400 58.518 -0.118 RESID 9 (K): H 7.620 7.620 7.407 0.213 RESID 10 (V): HA 3.740 3.740 3.417 0.323 RESID 10 (V): CA 64.500 64.500 66.361 -1.861 RESID 10 (V): CB 31.300 31.300 31.203 0.097 RESID 10 (V): H 7.960 7.960 7.869 0.091 RESID 11 (K): HA 3.670 3.670 3.820 -0.150 RESID 11 (K): H 8.240 8.240 7.619 0.621 RESID 12 (K): HA 3.980 3.980 4.107 -0.127 RESID 12 (K): CA 59.200 59.200 58.728 0.472 RESID 12 (K): H 7.870 7.870 7.384 0.486 RESID 13 (S): HA 4.250 4.250 4.218 0.032 RESID 13 (S): CA 61.200 61.200 61.334 -0.134 RESID 13 (S): CB 62.500 62.500 63.127 -0.627 RESID 13 (S): H 7.980 7.980 7.501 0.479 RESID 14 (V): HA 3.640 3.640 3.651 -0.011 RESID 14 (V): CA 66.100 66.100 65.953 0.147 RESID 14 (V): CB 31.000 31.000 31.384 -0.385 RESID 14 (V): H 8.460 8.460 8.330 0.130 RESID 15 (K): HA 3.830 3.830 3.955 -0.125 RESID 15 (K): CA 60.300 60.300 59.612 0.688 RESID 15 (K): H 8.330 8.330 7.520 0.810 RESID 16 (K): HA 4.020 4.020 4.114 -0.094 RESID 16 (K): CA 58.900 58.900 58.946 -0.046 RESID 16 (K): H 7.760 7.760 7.700 0.060 RESID 17 (R): HA 4.210 4.210 4.102 0.108 RESID 17 (R): CA 57.300 57.300 58.774 -1.474 RESID 17 (R): CB 29.600 29.600 29.724 -0.124 RESID 17 (R): H 7.730 7.730 7.481 0.249 RESID 18 (L): HA 4.160 4.160 4.016 0.144 RESID 18 (L): CA 56.800 56.800 57.693 -0.893 RESID 18 (L): H 8.390 8.390 7.643 0.747 RESID 19 (K): HA 4.070 4.070 4.040 0.030 RESID 19 (K): CA 58.500 58.500 59.288 -0.788 RESID 19 (K): H 7.930 7.930 8.018 -0.088 RESID 20 (K): HA 4.160 4.160 4.191 -0.031 RESID 20 (K): CA 57.400 57.400 58.499 -1.099 RESID 20 (K): H 7.450 7.450 7.568 -0.118 RESID 21 (I): HA 3.890 3.890 3.774 0.116 RESID 21 (I): CA 62.600 62.600 63.813 -1.213 RESID 21 (I): CB 38.300 38.300 38.247 0.053 RESID 21 (I): H 7.600 7.600 7.445 0.155 RESID 22 (F): HA 4.630 4.630 4.576 0.054 RESID 22 (F): CA 57.400 57.400 57.472 -0.072 RESID 22 (F): H 7.940 7.940 7.851 0.089 RESID 23 (K): HA 4.280 4.280 4.284 -0.004 RESID 23 (K): CA 56.400 56.400 57.261 -0.861 RESID 23 (K): H 7.820 7.820 7.737 0.083 RESID 24 (K): HA 4.620 4.620 4.299 0.321 RESID 24 (K): CA 53.700 53.700 55.746 -2.046 RESID 24 (K): H 8.030 8.030 8.016 0.014 RESID 25 (P): HA 4.410 4.410 4.479 -0.069 RESID 25 (P): CA 63.000 63.000 63.138 -0.138 RESID 25 (P): CB 31.200 31.200 32.373 -1.173 RESID 26 (M): HA 4.500 4.500 4.595 -0.095 RESID 26 (M): CA 55.100 55.100 56.417 -1.317 RESID 26 (M): CB 33.100 33.100 33.549 -0.449 RESID 26 (M): H 8.420 8.420 8.521 -0.101 RESID 27 (V): HA 4.160 4.160 4.279 -0.119 RESID 27 (V): CA 61.600 61.600 61.724 -0.124 RESID 27 (V): CB 32.300 32.300 34.156 -1.856 RESID 27 (V): H 8.210 8.210 7.691 0.519 RESID 28 (I): HA 4.150 4.150 4.352 -0.202 RESID 28 (I): CA 60.800 60.800 61.532 -0.732 RESID 28 (I): CB 38.200 38.200 38.065 0.135 RESID 28 (I): H 8.290 8.290 8.433 -0.143 RESID 29 (G): CA 45.100 45.100 44.711 0.389 RESID 29 (G): H 8.560 8.560 8.850 -0.290 RESID 30 (V): HA 4.270 4.270 4.443 -0.173 RESID 30 (V): CA 60.900 60.900 60.906 -0.006 RESID 30 (V): CB 32.900 32.900 32.907 -0.007 RESID 30 (V): H 7.660 7.660 7.759 -0.099 RESID 31 (T): HA 4.350 4.350 4.349 0.001 RESID 31 (T): CA 61.300 61.300 61.717 -0.416 RESID 31 (T): CB 69.000 69.000 69.629 -0.629 RESID 31 (T): H 8.260 8.260 8.086 0.174 RESID 32 (I): HA 4.320 4.320 4.134 0.186 RESID 32 (I): CA 57.800 57.800 59.938 -2.138 RESID 32 (I): CB 37.700 37.700 38.805 -1.105 RESID 32 (I): H 8.310 8.310 8.394 -0.084 RESID 33 (P): HA 4.470 4.470 4.274 0.196 RESID 33 (P): CA 62.900 62.900 64.040 -1.140 RESID 33 (P): CB 30.400 30.400 31.555 -1.155 N HA C CA CB H RESID 3 (F): ----- 0.072 ----- 0.520 ----- 0.468 RESID 4 (K): ----- 0.360 ----- 0.285 ----- 0.716 RESID 5 (K): ----- -0.057 ----- -0.036 ----- 0.652 RESID 6 (F): ----- 0.094 ----- ----- ----- 0.198 RESID 7 (F): ----- 0.417 ----- -1.030 ----- 0.273 RESID 8 (K): ----- 0.170 ----- 0.333 ----- 0.382 RESID 9 (K): ----- -0.027 ----- -0.118 ----- 0.213 RESID 10 (V): ----- 0.323 ----- -1.861 0.097 0.091 RESID 11 (K): ----- -0.150 ----- ----- ----- 0.621 RESID 12 (K): ----- -0.127 ----- 0.472 ----- 0.486 RESID 13 (S): ----- 0.032 ----- -0.134 -0.627 0.479 RESID 14 (V): ----- -0.011 ----- 0.147 -0.385 0.130 RESID 15 (K): ----- -0.125 ----- 0.688 ----- 0.810 RESID 16 (K): ----- -0.094 ----- -0.046 ----- 0.060 RESID 17 (R): ----- 0.108 ----- -1.474 -0.124 0.249 RESID 18 (L): ----- 0.144 ----- -0.893 ----- 0.747 RESID 19 (K): ----- 0.030 ----- -0.788 ----- -0.088 RESID 20 (K): ----- -0.031 ----- -1.099 ----- -0.118 RESID 21 (I): ----- 0.116 ----- -1.213 0.053 0.155 RESID 22 (F): ----- 0.054 ----- -0.072 ----- 0.089 RESID 23 (K): ----- -0.004 ----- -0.861 ----- 0.083 RESID 24 (K): ----- 0.321 ----- -2.046 ----- 0.014 RESID 25 (P): ----- -0.069 ----- -0.138 -1.173 ----- RESID 26 (M): ----- -0.095 ----- -1.317 -0.449 -0.101 RESID 27 (V): ----- -0.119 ----- -0.124 -1.856 0.519 RESID 28 (I): ----- -0.202 ----- -0.732 0.135 -0.143 RESID 29 (G): ----- ----- ----- 0.389 ----- -0.290 RESID 30 (V): ----- -0.173 ----- -0.006 -0.007 -0.099 RESID 31 (T): ----- 0.001 ----- -0.416 -0.629 0.174 RESID 32 (I): ----- 0.186 ----- -2.138 -1.105 -0.084 RESID 33 (P): ----- 0.196 ----- -1.140 -1.155 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 33 Average Difference: -0.048 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 30 Average Difference: 0.466 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 14 Average Difference: 0.501 +/- 0.626 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 30 Average Difference: -0.240 +/- 0.303 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.320 4.320 4.551 -0.231 RESID 2 (R): CA 56.600 56.600 55.536 1.064 RESID 2 (R): CB 30.300 30.300 30.570 -0.270 RESID 2 (R): H 8.960 8.960 8.747 0.213 RESID 3 (F): HA 4.500 4.500 4.380 0.120 RESID 3 (F): CA 59.500 59.500 59.237 0.263 RESID 3 (F): H 8.640 8.640 8.259 0.381 RESID 4 (K): HA 3.980 3.980 3.501 0.479 RESID 4 (K): CA 59.600 59.600 59.249 0.351 RESID 4 (K): H 8.270 8.270 7.628 0.642 RESID 5 (K): HA 4.050 4.050 4.104 -0.054 RESID 5 (K): CA 58.800 58.800 58.598 0.202 RESID 5 (K): H 8.230 8.230 7.675 0.555 RESID 6 (F): HA 4.350 4.350 4.412 -0.062 RESID 6 (F): H 8.040 8.040 7.845 0.195 RESID 7 (F): HA 4.130 4.130 3.863 0.267 RESID 7 (F): CA 60.300 60.300 61.282 -0.982 RESID 7 (F): H 8.590 8.590 8.325 0.266 RESID 8 (K): HA 3.850 3.850 3.753 0.097 RESID 8 (K): CA 59.400 59.400 58.285 1.115 RESID 8 (K): H 8.120 8.120 7.947 0.173 RESID 9 (K): HA 4.090 4.090 4.112 -0.022 RESID 9 (K): CA 58.400 58.400 58.900 -0.500 RESID 9 (K): H 7.620 7.620 7.413 0.207 RESID 10 (V): HA 3.740 3.740 3.512 0.228 RESID 10 (V): CA 64.500 64.500 66.003 -1.503 RESID 10 (V): CB 31.300 31.300 31.241 0.059 RESID 10 (V): H 7.960 7.960 7.575 0.385 RESID 11 (K): HA 3.670 3.670 3.710 -0.040 RESID 11 (K): H 8.240 8.240 7.872 0.368 RESID 12 (K): HA 3.980 3.980 4.116 -0.136 RESID 12 (K): CA 59.200 59.200 58.992 0.208 RESID 12 (K): H 7.870 7.870 7.377 0.493 RESID 13 (S): HA 4.250 4.250 4.225 0.025 RESID 13 (S): CA 61.200 61.200 61.665 -0.465 RESID 13 (S): CB 62.500 62.500 62.839 -0.339 RESID 13 (S): H 7.980 7.980 7.562 0.418 RESID 14 (V): HA 3.640 3.640 3.623 0.017 RESID 14 (V): CA 66.100 66.100 66.254 -0.154 RESID 14 (V): CB 31.000 31.000 31.402 -0.402 RESID 14 (V): H 8.460 8.460 8.469 -0.009 RESID 15 (K): HA 3.830 3.830 3.882 -0.052 RESID 15 (K): CA 60.300 60.300 59.898 0.402 RESID 15 (K): H 8.330 8.330 7.532 0.798 RESID 16 (K): HA 4.020 4.020 4.001 0.019 RESID 16 (K): CA 58.900 58.900 59.304 -0.404 RESID 16 (K): H 7.760 7.760 7.675 0.085 RESID 17 (R): HA 4.210 4.210 4.063 0.147 RESID 17 (R): CA 57.300 57.300 59.030 -1.730 RESID 17 (R): CB 29.600 29.600 29.963 -0.363 RESID 17 (R): H 7.730 7.730 7.418 0.312 RESID 18 (L): HA 4.160 4.160 4.118 0.042 RESID 18 (L): CA 56.800 56.800 57.228 -0.428 RESID 18 (L): H 8.390 8.390 7.842 0.548 RESID 19 (K): HA 4.070 4.070 4.022 0.048 RESID 19 (K): CA 58.500 58.500 59.461 -0.961 RESID 19 (K): H 7.930 7.930 7.927 0.003 RESID 20 (K): HA 4.160 4.160 4.197 -0.037 RESID 20 (K): CA 57.400 57.400 57.556 -0.156 RESID 20 (K): H 7.450 7.450 7.525 -0.075 RESID 21 (I): HA 3.890 3.890 3.769 0.121 RESID 21 (I): CA 62.600 62.600 63.920 -1.320 RESID 21 (I): CB 38.300 38.300 38.252 0.048 RESID 21 (I): H 7.600 7.600 7.567 0.033 RESID 22 (F): HA 4.630 4.630 4.743 -0.113 RESID 22 (F): CA 57.400 57.400 57.202 0.198 RESID 22 (F): H 7.940 7.940 7.924 0.016 RESID 23 (K): HA 4.280 4.280 4.366 -0.086 RESID 23 (K): CA 56.400 56.400 56.813 -0.413 RESID 23 (K): H 7.820 7.820 7.546 0.274 RESID 24 (K): HA 4.620 4.620 4.329 0.291 RESID 24 (K): CA 53.700 53.700 55.634 -1.934 RESID 24 (K): H 8.030 8.030 7.913 0.117 RESID 25 (P): HA 4.410 4.410 4.487 -0.077 RESID 25 (P): CA 63.000 63.000 63.347 -0.347 RESID 25 (P): CB 31.200 31.200 30.681 0.519 RESID 26 (M): HA 4.500 4.500 4.303 0.197 RESID 26 (M): CA 55.100 55.100 57.309 -2.209 RESID 26 (M): CB 33.100 33.100 32.857 0.243 RESID 26 (M): H 8.420 8.420 8.044 0.376 RESID 27 (V): HA 4.160 4.160 4.057 0.103 RESID 27 (V): CA 61.600 61.600 62.649 -1.049 RESID 27 (V): CB 32.300 32.300 32.284 0.016 RESID 27 (V): H 8.210 8.210 7.824 0.386 RESID 28 (I): HA 4.150 4.150 4.115 0.035 RESID 28 (I): CA 60.800 60.800 61.599 -0.799 RESID 28 (I): CB 38.200 38.200 38.198 0.002 RESID 28 (I): H 8.290 8.290 8.365 -0.075 RESID 29 (G): CA 45.100 45.100 44.644 0.456 RESID 29 (G): H 8.560 8.560 8.859 -0.299 RESID 30 (V): HA 4.270 4.270 4.496 -0.226 RESID 30 (V): CA 60.900 60.900 61.293 -0.393 RESID 30 (V): CB 32.900 32.900 33.386 -0.486 RESID 30 (V): H 7.660 7.660 7.708 -0.048 RESID 31 (T): HA 4.350 4.350 4.550 -0.200 RESID 31 (T): CA 61.300 61.300 61.443 -0.143 RESID 31 (T): CB 69.000 69.000 70.479 -1.479 RESID 31 (T): H 8.260 8.260 8.134 0.126 RESID 32 (I): HA 4.320 4.320 4.261 0.059 RESID 32 (I): CA 57.800 57.800 59.523 -1.723 RESID 32 (I): CB 37.700 37.700 39.146 -1.446 RESID 32 (I): H 8.310 8.310 8.378 -0.068 RESID 33 (P): HA 4.470 4.470 4.521 -0.051 RESID 33 (P): CA 62.900 62.900 63.399 -0.499 RESID 33 (P): CB 30.400 30.400 30.615 -0.215 N HA C CA CB H RESID 3 (F): ----- 0.120 ----- 0.263 ----- 0.381 RESID 4 (K): ----- 0.479 ----- 0.351 ----- 0.642 RESID 5 (K): ----- -0.054 ----- 0.202 ----- 0.555 RESID 6 (F): ----- -0.062 ----- ----- ----- 0.195 RESID 7 (F): ----- 0.267 ----- -0.982 ----- 0.266 RESID 8 (K): ----- 0.097 ----- 1.115 ----- 0.173 RESID 9 (K): ----- -0.022 ----- -0.500 ----- 0.207 RESID 10 (V): ----- 0.228 ----- -1.503 0.059 0.385 RESID 11 (K): ----- -0.040 ----- ----- ----- 0.368 RESID 12 (K): ----- -0.136 ----- 0.208 ----- 0.493 RESID 13 (S): ----- 0.025 ----- -0.465 -0.339 0.418 RESID 14 (V): ----- 0.017 ----- -0.154 -0.402 -0.009 RESID 15 (K): ----- -0.052 ----- 0.402 ----- 0.798 RESID 16 (K): ----- 0.019 ----- -0.404 ----- 0.085 RESID 17 (R): ----- 0.147 ----- -1.730 -0.363 0.312 RESID 18 (L): ----- 0.042 ----- -0.428 ----- 0.548 RESID 19 (K): ----- 0.048 ----- -0.961 ----- 0.003 RESID 20 (K): ----- -0.037 ----- -0.156 ----- -0.075 RESID 21 (I): ----- 0.121 ----- -1.320 0.048 0.033 RESID 22 (F): ----- -0.113 ----- 0.198 ----- 0.016 RESID 23 (K): ----- -0.086 ----- -0.413 ----- 0.274 RESID 24 (K): ----- 0.291 ----- -1.934 ----- 0.117 RESID 25 (P): ----- -0.077 ----- -0.347 0.519 ----- RESID 26 (M): ----- 0.197 ----- -2.209 0.243 0.376 RESID 27 (V): ----- 0.103 ----- -1.049 0.016 0.386 RESID 28 (I): ----- 0.035 ----- -0.799 0.002 -0.075 RESID 29 (G): ----- ----- ----- 0.456 ----- -0.299 RESID 30 (V): ----- -0.226 ----- -0.393 -0.486 -0.048 RESID 31 (T): ----- -0.200 ----- -0.143 -1.479 0.126 RESID 32 (I): ----- 0.059 ----- -1.723 -1.446 -0.068 RESID 33 (P): ----- -0.051 ----- -0.499 -0.215 ----- 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: 33 Average Difference: -0.037 +/- 0.155 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: 0.946 ppm Count: 30 Average Difference: 0.462 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.620 ppm Count: 14 Average Difference: 0.294 +/- 0.566 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 30 Average Difference: -0.226 +/- 0.249 ppm