For BMRB entry 17583: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.470 2.415 RESID 2 (W): HA 4.415 4.415 4.748 -0.333 RESID 2 (W): C 173.011 173.011 175.222 -2.211 RESID 2 (W): CA 59.562 59.562 57.558 2.004 RESID 2 (W): CB 29.040 29.040 29.880 -0.840 RESID 2 (W): H 8.943 8.943 8.147 0.796 RESID 3 (T): N 110.912 110.912 113.042 -2.130 RESID 3 (T): HA 3.862 3.862 4.095 -0.233 RESID 3 (T): C 176.563 176.563 174.281 2.282 RESID 3 (T): CA 63.637 63.637 60.901 2.736 RESID 3 (T): CB 68.670 68.670 70.311 -1.641 RESID 3 (T): H 7.416 7.416 8.023 -0.607 RESID 4 (C): N 117.936 117.936 118.539 -0.603 RESID 4 (C): HA 4.117 4.117 4.335 -0.218 RESID 4 (C): C 176.371 176.371 176.575 -0.204 RESID 4 (C): CA 57.770 57.770 60.739 -2.969 RESID 4 (C): CB 33.484 33.484 26.544 6.939 RESID 4 (C): H 7.753 7.753 8.709 -0.956 RESID 5 (W): N 118.457 118.457 120.973 -2.516 RESID 5 (W): HA 4.240 4.240 4.528 -0.288 RESID 5 (W): C 175.831 175.831 178.499 -2.668 RESID 5 (W): CA 60.127 60.127 59.874 0.253 RESID 5 (W): CB 28.589 28.589 28.924 -0.335 RESID 5 (W): H 7.800 7.800 8.409 -0.609 RESID 6 (S): N 114.289 114.289 116.088 -1.799 RESID 6 (S): HA 4.048 4.048 4.400 -0.352 RESID 6 (S): C 177.970 177.970 176.637 1.333 RESID 6 (S): CA 61.815 61.815 61.534 0.281 RESID 6 (S): CB 62.648 62.648 62.477 0.171 RESID 6 (S): H 7.829 7.829 8.123 -0.294 RESID 7 (C): N 117.111 117.111 120.375 -3.264 RESID 7 (C): HA 4.022 4.022 4.387 -0.365 RESID 7 (C): C 174.951 174.951 177.377 -2.426 RESID 7 (C): CA 57.336 57.336 61.076 -3.740 RESID 7 (C): CB 32.286 32.286 25.504 6.782 RESID 7 (C): H 7.198 7.198 7.895 -0.697 RESID 8 (L): N 119.586 119.586 122.848 -3.262 RESID 8 (L): HA 4.033 4.033 4.171 -0.138 RESID 8 (L): C 174.628 174.628 178.380 -3.752 RESID 8 (L): CA 57.653 57.653 58.060 -0.407 RESID 8 (L): CB 42.110 42.110 42.066 0.044 RESID 8 (L): H 7.801 7.801 7.887 -0.086 RESID 9 (V): N 115.037 115.037 119.505 -4.468 RESID 9 (V): HA 3.769 3.769 3.868 -0.099 RESID 9 (V): C 178.641 178.641 177.670 0.971 RESID 9 (V): CA 64.704 64.704 64.303 0.401 RESID 9 (V): CB 31.587 31.587 30.953 0.634 RESID 9 (V): H 7.743 7.743 7.810 -0.067 RESID 10 (C): N 117.287 117.287 118.026 -0.739 RESID 10 (C): HA 4.039 4.039 4.272 -0.233 RESID 10 (C): C 176.537 176.537 176.927 -0.390 RESID 10 (C): CA 56.917 56.917 61.347 -4.430 RESID 10 (C): CB 31.993 31.993 25.115 6.878 RESID 10 (C): H 7.243 7.243 7.673 -0.430 RESID 11 (A): N 120.225 120.225 123.159 -2.934 RESID 11 (A): HA 3.984 3.984 4.118 -0.134 RESID 11 (A): C 174.565 174.565 178.332 -3.767 RESID 11 (A): CA 54.187 54.187 54.325 -0.138 RESID 11 (A): CB 17.635 17.635 18.045 -0.410 RESID 11 (A): H 7.878 7.878 7.860 0.018 RESID 12 (A): N 116.658 116.658 119.957 -3.299 RESID 12 (A): HA 4.115 4.115 4.227 -0.112 RESID 12 (A): C 177.085 177.085 177.473 -0.388 RESID 12 (A): CA 53.016 53.016 52.526 0.490 RESID 12 (A): CB 17.868 17.868 19.362 -1.494 RESID 12 (A): H 7.761 7.761 7.607 0.154 RESID 13 (C): N 116.103 116.103 119.431 -3.328 RESID 13 (C): HA 4.213 4.213 4.416 -0.203 RESID 13 (C): C 177.660 177.660 174.996 2.664 RESID 13 (C): CA 55.902 55.902 60.219 -4.317 RESID 13 (C): CB 32.403 32.403 24.935 7.468 RESID 13 (C): H 7.216 7.216 7.569 -0.353 RESID 14 (S): HA 4.082 4.082 4.507 -0.425 RESID 14 (S): CA 58.706 58.706 59.094 -0.388 RESID 14 (S): CB 63.625 63.625 63.716 -0.091 RESID 15 (V): N 116.083 116.083 117.668 -1.585 RESID 15 (V): HA 4.002 4.002 4.254 -0.252 RESID 15 (V): C 174.575 174.575 176.196 -1.621 RESID 15 (V): CA 63.652 63.652 63.254 0.398 RESID 15 (V): CB 32.404 32.404 32.287 0.117 RESID 15 (V): H 7.892 7.892 8.153 -0.261 RESID 16 (E): N 118.503 118.503 118.528 -0.025 RESID 16 (E): HA 4.292 4.292 4.481 -0.189 RESID 16 (E): C 175.097 175.097 174.750 0.347 RESID 16 (E): CA 55.540 55.540 55.711 -0.171 RESID 16 (E): CB 27.546 27.546 32.796 -5.250 RESID 16 (E): H 7.943 7.943 7.641 0.302 RESID 17 (L): N 117.302 117.302 120.899 -3.597 RESID 17 (L): HA 4.071 4.071 4.540 -0.469 RESID 17 (L): CA 57.730 57.730 55.192 2.538 RESID 17 (L): CB 42.156 42.156 42.900 -0.744 RESID 17 (L): H 7.757 7.757 8.293 -0.536 RESID 30 (A): N 122.010 122.010 127.795 -5.785 RESID 30 (A): HA 4.246 4.246 4.474 -0.228 RESID 30 (A): C 173.587 173.587 176.492 -2.905 RESID 30 (A): CA 52.160 52.160 52.198 -0.038 RESID 30 (A): CB 18.791 18.791 17.579 1.212 RESID 30 (A): H 7.469 7.469 8.022 -0.553 N HA C CA CB H RESID 3 (T): -2.130 -0.233 2.282 2.736 -1.641 -0.607 RESID 4 (C): -0.603 -0.218 -0.204 -2.969 6.939 -0.956 RESID 5 (W): -2.516 -0.288 -2.668 0.253 -0.335 -0.609 RESID 6 (S): -1.799 -0.352 1.333 0.281 0.171 -0.294 RESID 7 (C): -3.264 -0.365 -2.426 -3.740 6.782 -0.697 RESID 8 (L): -3.262 -0.138 -3.752 -0.407 0.044 -0.086 RESID 9 (V): -4.468 -0.099 0.971 0.401 0.634 -0.067 RESID 10 (C): -0.739 -0.233 -0.390 -4.430 6.878 -0.430 RESID 11 (A): -2.934 -0.134 -3.767 -0.138 -0.410 0.018 RESID 12 (A): -3.299 -0.112 -0.388 0.490 -1.494 0.154 RESID 13 (C): -3.328 -0.203 2.664 -4.317 7.468 -0.353 RESID 14 (S): ----- -0.425 ----- -0.388 -0.091 ----- RESID 15 (V): -1.585 -0.252 -1.621 0.398 0.117 -0.261 RESID 16 (E): -0.025 -0.189 0.347 -0.171 -5.250 0.302 RESID 17 (L): -3.597 -0.469 ----- 2.538 -0.744 -0.536 RESID 30 (A): -5.785 -0.228 -2.905 -0.038 1.212 -0.553 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 16 Average Difference: 2.307 +/- 1.939 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 17 Average Difference: 0.251 +/- 0.108 ppm DATA CS_STAT_INFO C RMS: 2.202 ppm Count: 15 Average Difference: 0.849 +/- 2.103 ppm DATA CS_STAT_INFO CA RMS: 2.170 ppm Count: 17 Average Difference: 0.441 +/- 2.190 ppm DATA CS_STAT_INFO CB RMS: 3.704 ppm Count: 17 Average Difference: -1.144 +/- 3.631 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 16 Average Difference: 0.261 +/- 0.437 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.004 2.881 RESID 2 (W): HA 4.415 4.415 4.574 -0.159 RESID 2 (W): C 173.011 173.011 176.725 -3.714 RESID 2 (W): CA 59.562 59.562 57.696 1.866 RESID 2 (W): CB 29.040 29.040 29.979 -0.939 RESID 2 (W): H 8.943 8.943 8.172 0.771 RESID 3 (T): N 110.912 110.912 107.592 3.320 RESID 3 (T): HA 3.862 3.862 4.688 -0.826 RESID 3 (T): C 176.563 176.563 174.226 2.337 RESID 3 (T): CA 63.637 63.637 61.261 2.376 RESID 3 (T): CB 68.670 68.670 70.942 -2.272 RESID 3 (T): H 7.416 7.416 7.857 -0.441 RESID 4 (C): N 117.936 117.936 122.127 -4.191 RESID 4 (C): HA 4.117 4.117 4.345 -0.228 RESID 4 (C): C 176.371 176.371 176.712 -0.341 RESID 4 (C): CA 57.770 57.770 60.540 -2.770 RESID 4 (C): CB 33.484 33.484 26.360 7.123 RESID 4 (C): H 7.753 7.753 9.071 -1.318 RESID 5 (W): N 118.457 118.457 121.368 -2.911 RESID 5 (W): HA 4.240 4.240 4.544 -0.304 RESID 5 (W): C 175.831 175.831 178.865 -3.034 RESID 5 (W): CA 60.127 60.127 59.450 0.677 RESID 5 (W): CB 28.589 28.589 29.055 -0.466 RESID 5 (W): H 7.800 7.800 8.358 -0.558 RESID 6 (S): N 114.289 114.289 116.329 -2.040 RESID 6 (S): HA 4.048 4.048 4.367 -0.319 RESID 6 (S): C 177.970 177.970 176.676 1.294 RESID 6 (S): CA 61.815 61.815 60.823 0.992 RESID 6 (S): CB 62.648 62.648 62.672 -0.024 RESID 6 (S): H 7.829 7.829 8.578 -0.749 RESID 7 (C): N 117.111 117.111 120.685 -3.574 RESID 7 (C): HA 4.022 4.022 4.342 -0.320 RESID 7 (C): C 174.951 174.951 176.463 -1.512 RESID 7 (C): CA 57.336 57.336 61.272 -3.936 RESID 7 (C): CB 32.286 32.286 25.831 6.455 RESID 7 (C): H 7.198 7.198 7.775 -0.577 RESID 8 (L): N 119.586 119.586 121.954 -2.368 RESID 8 (L): HA 4.033 4.033 4.119 -0.086 RESID 8 (L): C 174.628 174.628 178.376 -3.748 RESID 8 (L): CA 57.653 57.653 58.128 -0.475 RESID 8 (L): CB 42.110 42.110 42.079 0.031 RESID 8 (L): H 7.801 7.801 7.917 -0.116 RESID 9 (V): N 115.037 115.037 118.784 -3.747 RESID 9 (V): HA 3.769 3.769 3.793 -0.024 RESID 9 (V): C 178.641 178.641 177.539 1.102 RESID 9 (V): CA 64.704 64.704 65.369 -0.665 RESID 9 (V): CB 31.587 31.587 31.713 -0.126 RESID 9 (V): H 7.743 7.743 7.780 -0.037 RESID 10 (C): N 117.287 117.287 118.414 -1.127 RESID 10 (C): HA 4.039 4.039 4.225 -0.186 RESID 10 (C): C 176.537 176.537 176.283 0.254 RESID 10 (C): CA 56.917 56.917 60.780 -3.863 RESID 10 (C): CB 31.993 31.993 24.845 7.148 RESID 10 (C): H 7.243 7.243 7.536 -0.293 RESID 11 (A): N 120.225 120.225 121.576 -1.351 RESID 11 (A): HA 3.984 3.984 4.135 -0.151 RESID 11 (A): C 174.565 174.565 177.777 -3.212 RESID 11 (A): CA 54.187 54.187 53.539 0.648 RESID 11 (A): CB 17.635 17.635 18.489 -0.854 RESID 11 (A): H 7.878 7.878 7.591 0.287 RESID 12 (A): N 116.658 116.658 119.277 -2.619 RESID 12 (A): HA 4.115 4.115 4.275 -0.160 RESID 12 (A): C 177.085 177.085 177.889 -0.804 RESID 12 (A): CA 53.016 53.016 52.454 0.562 RESID 12 (A): CB 17.868 17.868 19.091 -1.223 RESID 12 (A): H 7.761 7.761 7.331 0.430 RESID 13 (C): N 116.103 116.103 119.215 -3.112 RESID 13 (C): HA 4.213 4.213 4.408 -0.195 RESID 13 (C): C 177.660 177.660 174.951 2.709 RESID 13 (C): CA 55.902 55.902 60.484 -4.582 RESID 13 (C): CB 32.403 32.403 24.983 7.420 RESID 13 (C): H 7.216 7.216 7.641 -0.425 RESID 14 (S): HA 4.082 4.082 4.425 -0.343 RESID 14 (S): CA 58.706 58.706 59.678 -0.972 RESID 14 (S): CB 63.625 63.625 63.866 -0.241 RESID 15 (V): N 116.083 116.083 120.480 -4.397 RESID 15 (V): HA 4.002 4.002 4.136 -0.134 RESID 15 (V): C 174.575 174.575 175.825 -1.250 RESID 15 (V): CA 63.652 63.652 63.252 0.400 RESID 15 (V): CB 32.404 32.404 32.300 0.104 RESID 15 (V): H 7.892 7.892 8.137 -0.245 RESID 16 (E): N 118.503 118.503 121.331 -2.828 RESID 16 (E): HA 4.292 4.292 4.392 -0.100 RESID 16 (E): C 175.097 175.097 176.397 -1.300 RESID 16 (E): CA 55.540 55.540 55.412 0.128 RESID 16 (E): CB 27.546 27.546 29.156 -1.610 RESID 16 (E): H 7.943 7.943 7.676 0.267 RESID 17 (L): N 117.302 117.302 127.753 -10.451 RESID 17 (L): HA 4.071 4.071 4.087 -0.016 RESID 17 (L): CA 57.730 57.730 56.585 1.145 RESID 17 (L): CB 42.156 42.156 42.351 -0.195 RESID 17 (L): H 7.757 7.757 8.352 -0.595 RESID 30 (A): N 122.010 122.010 125.605 -3.595 RESID 30 (A): HA 4.246 4.246 4.337 -0.091 RESID 30 (A): C 173.587 173.587 178.180 -4.593 RESID 30 (A): CA 52.160 52.160 52.626 -0.466 RESID 30 (A): CB 18.791 18.791 19.390 -0.599 RESID 30 (A): H 7.469 7.469 8.130 -0.661 N HA C CA CB H RESID 3 (T): 3.320 -0.826 2.337 2.376 -2.272 -0.441 RESID 4 (C): -4.191 -0.228 -0.341 -2.770 7.123 -1.318 RESID 5 (W): -2.911 -0.304 -3.034 0.677 -0.466 -0.558 RESID 6 (S): -2.040 -0.319 1.294 0.992 -0.024 -0.749 RESID 7 (C): -3.574 -0.320 -1.512 -3.936 6.455 -0.577 RESID 8 (L): -2.368 -0.086 -3.748 -0.475 0.031 -0.116 RESID 9 (V): -3.747 -0.024 1.102 -0.665 -0.126 -0.037 RESID 10 (C): -1.127 -0.186 0.254 -3.863 7.148 -0.293 RESID 11 (A): -1.351 -0.151 -3.212 0.648 -0.854 0.287 RESID 12 (A): -2.619 -0.160 -0.804 0.562 -1.223 0.430 RESID 13 (C): -3.112 -0.195 2.709 -4.582 7.420 -0.425 RESID 14 (S): ----- -0.343 ----- -0.972 -0.241 ----- RESID 15 (V): -4.397 -0.134 -1.250 0.400 0.104 -0.245 RESID 16 (E): -2.828 -0.100 -1.300 0.128 -1.610 0.267 RESID 17 (L): -10.451 -0.016 ----- 1.145 -0.195 -0.595 RESID 30 (A): -3.595 -0.091 -4.593 -0.466 -0.599 -0.661 DATA CS_STAT_INFO N RMS: 3.961 ppm Count: 16 Average Difference: 2.632 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 17 Average Difference: 0.214 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 2.456 ppm Count: 15 Average Difference: 1.054 +/- 2.297 ppm DATA CS_STAT_INFO CA RMS: 2.082 ppm Count: 17 Average Difference: 0.525 +/- 2.077 ppm DATA CS_STAT_INFO CB RMS: 3.516 ppm Count: 17 Average Difference: -1.161 +/- 3.421 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 16 Average Difference: 0.266 +/- 0.521 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 123.307 1.578 RESID 2 (W): HA 4.415 4.415 4.670 -0.255 RESID 2 (W): C 173.011 173.011 176.625 -3.614 RESID 2 (W): CA 59.562 59.562 56.910 2.652 RESID 2 (W): CB 29.040 29.040 29.588 -0.548 RESID 2 (W): H 8.943 8.943 7.882 1.061 RESID 3 (T): N 110.912 110.912 119.332 -8.420 RESID 3 (T): HA 3.862 3.862 4.530 -0.668 RESID 3 (T): C 176.563 176.563 175.682 0.881 RESID 3 (T): CA 63.637 63.637 62.308 1.329 RESID 3 (T): CB 68.670 68.670 70.310 -1.640 RESID 3 (T): H 7.416 7.416 8.521 -1.105 RESID 4 (C): N 117.936 117.936 123.698 -5.762 RESID 4 (C): HA 4.117 4.117 4.392 -0.275 RESID 4 (C): C 176.371 176.371 177.142 -0.771 RESID 4 (C): CA 57.770 57.770 60.531 -2.761 RESID 4 (C): CB 33.484 33.484 26.528 6.956 RESID 4 (C): H 7.753 7.753 9.271 -1.518 RESID 5 (W): N 118.457 118.457 121.232 -2.775 RESID 5 (W): HA 4.240 4.240 4.511 -0.271 RESID 5 (W): C 175.831 175.831 178.642 -2.811 RESID 5 (W): CA 60.127 60.127 59.837 0.290 RESID 5 (W): CB 28.589 28.589 29.021 -0.432 RESID 5 (W): H 7.800 7.800 8.592 -0.792 RESID 6 (S): N 114.289 114.289 116.348 -2.059 RESID 6 (S): HA 4.048 4.048 4.352 -0.304 RESID 6 (S): C 177.970 177.970 176.346 1.624 RESID 6 (S): CA 61.815 61.815 61.158 0.657 RESID 6 (S): CB 62.648 62.648 62.849 -0.201 RESID 6 (S): H 7.829 7.829 8.602 -0.773 RESID 7 (C): N 117.111 117.111 120.234 -3.123 RESID 7 (C): HA 4.022 4.022 4.262 -0.240 RESID 7 (C): C 174.951 174.951 176.248 -1.297 RESID 7 (C): CA 57.336 57.336 61.331 -3.995 RESID 7 (C): CB 32.286 32.286 25.768 6.518 RESID 7 (C): H 7.198 7.198 7.729 -0.531 RESID 8 (L): N 119.586 119.586 122.016 -2.430 RESID 8 (L): HA 4.033 4.033 4.096 -0.063 RESID 8 (L): C 174.628 174.628 178.554 -3.926 RESID 8 (L): CA 57.653 57.653 58.428 -0.775 RESID 8 (L): CB 42.110 42.110 41.959 0.151 RESID 8 (L): H 7.801 7.801 7.778 0.023 RESID 9 (V): N 115.037 115.037 118.843 -3.806 RESID 9 (V): HA 3.769 3.769 3.839 -0.070 RESID 9 (V): C 178.641 178.641 177.901 0.740 RESID 9 (V): CA 64.704 64.704 64.284 0.420 RESID 9 (V): CB 31.587 31.587 30.781 0.806 RESID 9 (V): H 7.743 7.743 7.821 -0.078 RESID 10 (C): N 117.287 117.287 118.294 -1.007 RESID 10 (C): HA 4.039 4.039 4.173 -0.134 RESID 10 (C): C 176.537 176.537 176.282 0.255 RESID 10 (C): CA 56.917 56.917 61.059 -4.142 RESID 10 (C): CB 31.993 31.993 25.041 6.952 RESID 10 (C): H 7.243 7.243 7.441 -0.198 RESID 11 (A): N 120.225 120.225 122.576 -2.351 RESID 11 (A): HA 3.984 3.984 4.112 -0.128 RESID 11 (A): C 174.565 174.565 178.133 -3.568 RESID 11 (A): CA 54.187 54.187 53.937 0.250 RESID 11 (A): CB 17.635 17.635 18.112 -0.477 RESID 11 (A): H 7.878 7.878 7.781 0.097 RESID 12 (A): N 116.658 116.658 119.603 -2.945 RESID 12 (A): HA 4.115 4.115 4.122 -0.007 RESID 12 (A): C 177.085 177.085 176.999 0.086 RESID 12 (A): CA 53.016 53.016 52.423 0.593 RESID 12 (A): CB 17.868 17.868 19.280 -1.412 RESID 12 (A): H 7.761 7.761 7.571 0.190 RESID 13 (C): N 116.103 116.103 118.837 -2.734 RESID 13 (C): HA 4.213 4.213 4.367 -0.154 RESID 13 (C): C 177.660 177.660 174.944 2.716 RESID 13 (C): CA 55.902 55.902 60.472 -4.570 RESID 13 (C): CB 32.403 32.403 24.871 7.532 RESID 13 (C): H 7.216 7.216 7.588 -0.372 RESID 14 (S): HA 4.082 4.082 4.516 -0.434 RESID 14 (S): CA 58.706 58.706 58.878 -0.172 RESID 14 (S): CB 63.625 63.625 64.161 -0.536 RESID 15 (V): N 116.083 116.083 120.757 -4.674 RESID 15 (V): HA 4.002 4.002 4.087 -0.085 RESID 15 (V): C 174.575 174.575 176.447 -1.872 RESID 15 (V): CA 63.652 63.652 63.967 -0.315 RESID 15 (V): CB 32.404 32.404 32.355 0.049 RESID 15 (V): H 7.892 7.892 8.254 -0.362 RESID 16 (E): N 118.503 118.503 118.495 0.008 RESID 16 (E): HA 4.292 4.292 4.528 -0.236 RESID 16 (E): C 175.097 175.097 175.468 -0.371 RESID 16 (E): CA 55.540 55.540 55.381 0.159 RESID 16 (E): CB 27.546 27.546 32.181 -4.635 RESID 16 (E): H 7.943 7.943 7.659 0.284 RESID 17 (L): N 117.302 117.302 120.928 -3.626 RESID 17 (L): HA 4.071 4.071 4.536 -0.465 RESID 17 (L): CA 57.730 57.730 54.440 3.290 RESID 17 (L): CB 42.156 42.156 42.764 -0.608 RESID 17 (L): H 7.757 7.757 8.493 -0.736 RESID 30 (A): N 122.010 122.010 124.031 -2.021 RESID 30 (A): HA 4.246 4.246 4.428 -0.182 RESID 30 (A): C 173.587 173.587 177.796 -4.209 RESID 30 (A): CA 52.160 52.160 53.057 -0.897 RESID 30 (A): CB 18.791 18.791 19.657 -0.866 RESID 30 (A): H 7.469 7.469 8.162 -0.693 N HA C CA CB H RESID 3 (T): -8.420 -0.668 0.881 1.329 -1.640 -1.105 RESID 4 (C): -5.762 -0.275 -0.771 -2.761 6.956 -1.518 RESID 5 (W): -2.775 -0.271 -2.811 0.290 -0.432 -0.792 RESID 6 (S): -2.059 -0.304 1.624 0.657 -0.201 -0.773 RESID 7 (C): -3.123 -0.240 -1.297 -3.995 6.518 -0.531 RESID 8 (L): -2.430 -0.063 -3.926 -0.775 0.151 0.023 RESID 9 (V): -3.806 -0.070 0.740 0.420 0.806 -0.078 RESID 10 (C): -1.007 -0.134 0.255 -4.142 6.952 -0.198 RESID 11 (A): -2.351 -0.128 -3.568 0.250 -0.477 0.097 RESID 12 (A): -2.945 -0.007 0.086 0.593 -1.412 0.190 RESID 13 (C): -2.734 -0.154 2.716 -4.570 7.532 -0.372 RESID 14 (S): ----- -0.434 ----- -0.172 -0.536 ----- RESID 15 (V): -4.674 -0.085 -1.872 -0.315 0.049 -0.362 RESID 16 (E): 0.008 -0.236 -0.371 0.159 -4.635 0.284 RESID 17 (L): -3.626 -0.465 ----- 3.290 -0.608 -0.736 RESID 30 (A): -2.021 -0.182 -4.209 -0.897 -0.866 -0.693 DATA CS_STAT_INFO N RMS: 3.627 ppm Count: 16 Average Difference: 2.884 +/- 2.271 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 17 Average Difference: 0.234 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 2.369 ppm Count: 15 Average Difference: 1.076 +/- 2.184 ppm DATA CS_STAT_INFO CA RMS: 2.222 ppm Count: 17 Average Difference: 0.470 +/- 2.238 ppm DATA CS_STAT_INFO CB RMS: 3.637 ppm Count: 17 Average Difference: -1.036 +/- 3.594 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 16 Average Difference: 0.344 +/- 0.618 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.470 2.415 RESID 2 (W): HA 4.415 4.415 4.630 -0.215 RESID 2 (W): C 173.011 173.011 176.103 -3.092 RESID 2 (W): CA 59.562 59.562 57.837 1.725 RESID 2 (W): CB 29.040 29.040 29.623 -0.583 RESID 2 (W): H 8.943 8.943 8.316 0.627 RESID 3 (T): N 110.912 110.912 106.631 4.281 RESID 3 (T): HA 3.862 3.862 4.643 -0.781 RESID 3 (T): C 176.563 176.563 174.275 2.288 RESID 3 (T): CA 63.637 63.637 61.325 2.312 RESID 3 (T): CB 68.670 68.670 71.398 -2.728 RESID 3 (T): H 7.416 7.416 7.858 -0.442 RESID 4 (C): N 117.936 117.936 120.838 -2.902 RESID 4 (C): HA 4.117 4.117 4.353 -0.236 RESID 4 (C): C 176.371 176.371 176.703 -0.332 RESID 4 (C): CA 57.770 57.770 60.659 -2.889 RESID 4 (C): CB 33.484 33.484 26.433 7.051 RESID 4 (C): H 7.753 7.753 8.916 -1.163 RESID 5 (W): N 118.457 118.457 121.187 -2.730 RESID 5 (W): HA 4.240 4.240 4.517 -0.277 RESID 5 (W): C 175.831 175.831 178.692 -2.861 RESID 5 (W): CA 60.127 60.127 59.889 0.238 RESID 5 (W): CB 28.589 28.589 28.927 -0.338 RESID 5 (W): H 7.800 7.800 8.404 -0.604 RESID 6 (S): N 114.289 114.289 116.358 -2.069 RESID 6 (S): HA 4.048 4.048 4.338 -0.290 RESID 6 (S): C 177.970 177.970 176.560 1.410 RESID 6 (S): CA 61.815 61.815 61.703 0.112 RESID 6 (S): CB 62.648 62.648 62.869 -0.221 RESID 6 (S): H 7.829 7.829 8.141 -0.312 RESID 7 (C): N 117.111 117.111 120.332 -3.221 RESID 7 (C): HA 4.022 4.022 4.370 -0.348 RESID 7 (C): C 174.951 174.951 176.333 -1.382 RESID 7 (C): CA 57.336 57.336 61.535 -4.199 RESID 7 (C): CB 32.286 32.286 25.882 6.404 RESID 7 (C): H 7.198 7.198 7.752 -0.554 RESID 8 (L): N 119.586 119.586 121.950 -2.364 RESID 8 (L): HA 4.033 4.033 4.150 -0.117 RESID 8 (L): C 174.628 174.628 178.466 -3.838 RESID 8 (L): CA 57.653 57.653 58.099 -0.446 RESID 8 (L): CB 42.110 42.110 42.085 0.025 RESID 8 (L): H 7.801 7.801 7.823 -0.022 RESID 9 (V): N 115.037 115.037 118.618 -3.581 RESID 9 (V): HA 3.769 3.769 3.787 -0.018 RESID 9 (V): C 178.641 178.641 177.646 0.995 RESID 9 (V): CA 64.704 64.704 65.083 -0.379 RESID 9 (V): CB 31.587 31.587 31.191 0.396 RESID 9 (V): H 7.743 7.743 7.812 -0.069 RESID 10 (C): N 117.287 117.287 118.522 -1.235 RESID 10 (C): HA 4.039 4.039 4.246 -0.207 RESID 10 (C): C 176.537 176.537 176.450 0.087 RESID 10 (C): CA 56.917 56.917 60.728 -3.811 RESID 10 (C): CB 31.993 31.993 25.126 6.867 RESID 10 (C): H 7.243 7.243 7.609 -0.366 RESID 11 (A): N 120.225 120.225 122.749 -2.524 RESID 11 (A): HA 3.984 3.984 4.143 -0.159 RESID 11 (A): C 174.565 174.565 178.181 -3.616 RESID 11 (A): CA 54.187 54.187 53.963 0.224 RESID 11 (A): CB 17.635 17.635 18.161 -0.526 RESID 11 (A): H 7.878 7.878 7.831 0.047 RESID 12 (A): N 116.658 116.658 120.297 -3.639 RESID 12 (A): HA 4.115 4.115 4.207 -0.092 RESID 12 (A): C 177.085 177.085 177.468 -0.383 RESID 12 (A): CA 53.016 53.016 52.532 0.483 RESID 12 (A): CB 17.868 17.868 19.281 -1.413 RESID 12 (A): H 7.761 7.761 7.599 0.162 RESID 13 (C): N 116.103 116.103 119.634 -3.531 RESID 13 (C): HA 4.213 4.213 4.420 -0.207 RESID 13 (C): C 177.660 177.660 175.274 2.386 RESID 13 (C): CA 55.902 55.902 60.098 -4.196 RESID 13 (C): CB 32.403 32.403 24.994 7.410 RESID 13 (C): H 7.216 7.216 7.577 -0.361 RESID 14 (S): HA 4.082 4.082 4.523 -0.441 RESID 14 (S): CA 58.706 58.706 59.428 -0.722 RESID 14 (S): CB 63.625 63.625 63.990 -0.365 RESID 15 (V): N 116.083 116.083 117.525 -1.442 RESID 15 (V): HA 4.002 4.002 4.293 -0.291 RESID 15 (V): C 174.575 174.575 176.151 -1.576 RESID 15 (V): CA 63.652 63.652 63.249 0.403 RESID 15 (V): CB 32.404 32.404 32.356 0.048 RESID 15 (V): H 7.892 7.892 8.069 -0.177 RESID 16 (E): N 118.503 118.503 118.903 -0.400 RESID 16 (E): HA 4.292 4.292 4.542 -0.250 RESID 16 (E): C 175.097 175.097 175.351 -0.254 RESID 16 (E): CA 55.540 55.540 55.471 0.069 RESID 16 (E): CB 27.546 27.546 32.788 -5.242 RESID 16 (E): H 7.943 7.943 7.685 0.258 RESID 17 (L): N 117.302 117.302 121.780 -4.478 RESID 17 (L): HA 4.071 4.071 4.426 -0.355 RESID 17 (L): CA 57.730 57.730 54.767 2.963 RESID 17 (L): CB 42.156 42.156 42.689 -0.533 RESID 17 (L): H 7.757 7.757 8.655 -0.898 RESID 30 (A): N 122.010 122.010 123.857 -1.847 RESID 30 (A): HA 4.246 4.246 4.349 -0.103 RESID 30 (A): C 173.587 173.587 178.128 -4.541 RESID 30 (A): CA 52.160 52.160 52.561 -0.401 RESID 30 (A): CB 18.791 18.791 19.282 -0.491 RESID 30 (A): H 7.469 7.469 7.930 -0.461 N HA C CA CB H RESID 3 (T): 4.281 -0.781 2.288 2.312 -2.728 -0.442 RESID 4 (C): -2.902 -0.236 -0.332 -2.889 7.051 -1.163 RESID 5 (W): -2.730 -0.277 -2.861 0.238 -0.338 -0.604 RESID 6 (S): -2.069 -0.290 1.410 0.112 -0.221 -0.312 RESID 7 (C): -3.221 -0.348 -1.382 -4.199 6.404 -0.554 RESID 8 (L): -2.364 -0.117 -3.838 -0.446 0.025 -0.022 RESID 9 (V): -3.581 -0.018 0.995 -0.379 0.396 -0.069 RESID 10 (C): -1.235 -0.207 0.087 -3.811 6.867 -0.366 RESID 11 (A): -2.524 -0.159 -3.616 0.224 -0.526 0.047 RESID 12 (A): -3.639 -0.092 -0.383 0.483 -1.413 0.162 RESID 13 (C): -3.531 -0.207 2.386 -4.196 7.410 -0.361 RESID 14 (S): ----- -0.441 ----- -0.722 -0.365 ----- RESID 15 (V): -1.442 -0.291 -1.576 0.403 0.048 -0.177 RESID 16 (E): -0.400 -0.250 -0.254 0.069 -5.242 0.258 RESID 17 (L): -4.478 -0.355 ----- 2.963 -0.533 -0.898 RESID 30 (A): -1.847 -0.103 -4.541 -0.401 -0.491 -0.461 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 16 Average Difference: 1.829 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 17 Average Difference: 0.258 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 2.378 ppm Count: 15 Average Difference: 0.981 +/- 2.242 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 17 Average Difference: 0.501 +/- 2.129 ppm DATA CS_STAT_INFO CB RMS: 3.689 ppm Count: 17 Average Difference: -0.927 +/- 3.680 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 16 Average Difference: 0.271 +/- 0.443 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 121.247 3.638 RESID 2 (W): HA 4.415 4.415 4.932 -0.517 RESID 2 (W): C 173.011 173.011 174.550 -1.539 RESID 2 (W): CA 59.562 59.562 57.586 1.976 RESID 2 (W): CB 29.040 29.040 29.783 -0.743 RESID 2 (W): H 8.943 8.943 7.586 1.357 RESID 3 (T): N 110.912 110.912 116.388 -5.476 RESID 3 (T): HA 3.862 3.862 4.634 -0.772 RESID 3 (T): C 176.563 176.563 174.929 1.634 RESID 3 (T): CA 63.637 63.637 61.353 2.284 RESID 3 (T): CB 68.670 68.670 70.133 -1.463 RESID 3 (T): H 7.416 7.416 8.056 -0.640 RESID 4 (C): N 117.936 117.936 121.744 -3.808 RESID 4 (C): HA 4.117 4.117 4.398 -0.281 RESID 4 (C): C 176.371 176.371 176.363 0.008 RESID 4 (C): CA 57.770 57.770 59.571 -1.801 RESID 4 (C): CB 33.484 33.484 26.893 6.591 RESID 4 (C): H 7.753 7.753 8.895 -1.141 RESID 5 (W): N 118.457 118.457 120.044 -1.587 RESID 5 (W): HA 4.240 4.240 4.460 -0.220 RESID 5 (W): C 175.831 175.831 178.729 -2.898 RESID 5 (W): CA 60.127 60.127 59.486 0.641 RESID 5 (W): CB 28.589 28.589 29.183 -0.594 RESID 5 (W): H 7.800 7.800 7.951 -0.151 RESID 6 (S): N 114.289 114.289 115.938 -1.649 RESID 6 (S): HA 4.048 4.048 4.352 -0.304 RESID 6 (S): C 177.970 177.970 176.448 1.522 RESID 6 (S): CA 61.815 61.815 61.156 0.659 RESID 6 (S): CB 62.648 62.648 62.873 -0.226 RESID 6 (S): H 7.829 7.829 8.078 -0.249 RESID 7 (C): N 117.111 117.111 120.143 -3.032 RESID 7 (C): HA 4.022 4.022 4.393 -0.371 RESID 7 (C): C 174.951 174.951 176.587 -1.636 RESID 7 (C): CA 57.336 57.336 60.871 -3.535 RESID 7 (C): CB 32.286 32.286 25.866 6.420 RESID 7 (C): H 7.198 7.198 7.652 -0.454 RESID 8 (L): N 119.586 119.586 121.999 -2.413 RESID 8 (L): HA 4.033 4.033 4.118 -0.085 RESID 8 (L): C 174.628 174.628 178.432 -3.804 RESID 8 (L): CA 57.653 57.653 58.011 -0.358 RESID 8 (L): CB 42.110 42.110 42.042 0.068 RESID 8 (L): H 7.801 7.801 7.760 0.041 RESID 9 (V): N 115.037 115.037 118.379 -3.342 RESID 9 (V): HA 3.769 3.769 3.789 -0.020 RESID 9 (V): C 178.641 178.641 177.530 1.111 RESID 9 (V): CA 64.704 64.704 65.082 -0.378 RESID 9 (V): CB 31.587 31.587 31.233 0.354 RESID 9 (V): H 7.743 7.743 7.824 -0.081 RESID 10 (C): N 117.287 117.287 118.528 -1.241 RESID 10 (C): HA 4.039 4.039 4.227 -0.188 RESID 10 (C): C 176.537 176.537 176.385 0.152 RESID 10 (C): CA 56.917 56.917 60.748 -3.832 RESID 10 (C): CB 31.993 31.993 25.143 6.850 RESID 10 (C): H 7.243 7.243 7.752 -0.509 RESID 11 (A): N 120.225 120.225 122.732 -2.507 RESID 11 (A): HA 3.984 3.984 4.132 -0.148 RESID 11 (A): C 174.565 174.565 178.168 -3.603 RESID 11 (A): CA 54.187 54.187 53.947 0.240 RESID 11 (A): CB 17.635 17.635 18.139 -0.504 RESID 11 (A): H 7.878 7.878 7.805 0.073 RESID 12 (A): N 116.658 116.658 120.311 -3.653 RESID 12 (A): HA 4.115 4.115 4.204 -0.089 RESID 12 (A): C 177.085 177.085 177.495 -0.410 RESID 12 (A): CA 53.016 53.016 52.565 0.451 RESID 12 (A): CB 17.868 17.868 19.290 -1.422 RESID 12 (A): H 7.761 7.761 7.593 0.168 RESID 13 (C): N 116.103 116.103 119.371 -3.268 RESID 13 (C): HA 4.213 4.213 4.395 -0.182 RESID 13 (C): C 177.660 177.660 175.202 2.458 RESID 13 (C): CA 55.902 55.902 60.063 -4.161 RESID 13 (C): CB 32.403 32.403 24.915 7.489 RESID 13 (C): H 7.216 7.216 7.590 -0.374 RESID 14 (S): HA 4.082 4.082 4.537 -0.455 RESID 14 (S): CA 58.706 58.706 59.214 -0.507 RESID 14 (S): CB 63.625 63.625 64.007 -0.382 RESID 15 (V): N 116.083 116.083 120.588 -4.505 RESID 15 (V): HA 4.002 4.002 4.210 -0.208 RESID 15 (V): C 174.575 174.575 176.543 -1.968 RESID 15 (V): CA 63.652 63.652 63.890 -0.238 RESID 15 (V): CB 32.404 32.404 32.128 0.276 RESID 15 (V): H 7.892 7.892 8.166 -0.274 RESID 16 (E): N 118.503 118.503 118.477 0.026 RESID 16 (E): HA 4.292 4.292 4.530 -0.238 RESID 16 (E): C 175.097 175.097 175.396 -0.299 RESID 16 (E): CA 55.540 55.540 55.695 -0.155 RESID 16 (E): CB 27.546 27.546 32.383 -4.837 RESID 16 (E): H 7.943 7.943 7.634 0.309 RESID 17 (L): N 117.302 117.302 122.407 -5.105 RESID 17 (L): HA 4.071 4.071 4.361 -0.290 RESID 17 (L): CA 57.730 57.730 55.640 2.090 RESID 17 (L): CB 42.156 42.156 42.622 -0.466 RESID 17 (L): H 7.757 7.757 8.446 -0.689 RESID 30 (A): N 122.010 122.010 125.549 -3.539 RESID 30 (A): HA 4.246 4.246 4.328 -0.082 RESID 30 (A): C 173.587 173.587 178.009 -4.422 RESID 30 (A): CA 52.160 52.160 52.705 -0.544 RESID 30 (A): CB 18.791 18.791 19.492 -0.701 RESID 30 (A): H 7.469 7.469 7.807 -0.338 N HA C CA CB H RESID 3 (T): -5.476 -0.772 1.634 2.284 -1.463 -0.640 RESID 4 (C): -3.808 -0.281 0.008 -1.801 6.591 -1.141 RESID 5 (W): -1.587 -0.220 -2.898 0.641 -0.594 -0.151 RESID 6 (S): -1.649 -0.304 1.522 0.659 -0.226 -0.249 RESID 7 (C): -3.032 -0.371 -1.636 -3.535 6.420 -0.454 RESID 8 (L): -2.413 -0.085 -3.804 -0.358 0.068 0.041 RESID 9 (V): -3.342 -0.020 1.111 -0.378 0.354 -0.081 RESID 10 (C): -1.241 -0.188 0.152 -3.832 6.850 -0.509 RESID 11 (A): -2.507 -0.148 -3.603 0.240 -0.504 0.073 RESID 12 (A): -3.653 -0.089 -0.410 0.451 -1.422 0.168 RESID 13 (C): -3.268 -0.182 2.458 -4.161 7.489 -0.374 RESID 14 (S): ----- -0.455 ----- -0.507 -0.382 ----- RESID 15 (V): -4.505 -0.208 -1.968 -0.238 0.276 -0.274 RESID 16 (E): 0.026 -0.238 -0.299 -0.155 -4.837 0.309 RESID 17 (L): -5.105 -0.290 ----- 2.090 -0.466 -0.689 RESID 30 (A): -3.539 -0.082 -4.422 -0.544 -0.701 -0.338 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 16 Average Difference: 2.591 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 17 Average Difference: 0.262 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 2.264 ppm Count: 15 Average Difference: 0.913 +/- 2.144 ppm DATA CS_STAT_INFO CA RMS: 1.929 ppm Count: 17 Average Difference: 0.422 +/- 1.940 ppm DATA CS_STAT_INFO CB RMS: 3.577 ppm Count: 17 Average Difference: -0.983 +/- 3.545 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 16 Average Difference: 0.185 +/- 0.548 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 120.926 3.959 RESID 2 (W): HA 4.415 4.415 4.912 -0.497 RESID 2 (W): C 173.011 173.011 174.661 -1.650 RESID 2 (W): CA 59.562 59.562 57.715 1.847 RESID 2 (W): CB 29.040 29.040 29.553 -0.513 RESID 2 (W): H 8.943 8.943 7.816 1.127 RESID 3 (T): N 110.912 110.912 115.963 -5.051 RESID 3 (T): HA 3.862 3.862 4.619 -0.757 RESID 3 (T): C 176.563 176.563 174.787 1.776 RESID 3 (T): CA 63.637 63.637 61.891 1.746 RESID 3 (T): CB 68.670 68.670 69.922 -1.252 RESID 3 (T): H 7.416 7.416 7.924 -0.508 RESID 4 (C): N 117.936 117.936 121.064 -3.128 RESID 4 (C): HA 4.117 4.117 4.418 -0.301 RESID 4 (C): C 176.371 176.371 176.508 -0.137 RESID 4 (C): CA 57.770 57.770 59.523 -1.753 RESID 4 (C): CB 33.484 33.484 26.870 6.614 RESID 4 (C): H 7.753 7.753 8.882 -1.129 RESID 5 (W): N 118.457 118.457 120.990 -2.533 RESID 5 (W): HA 4.240 4.240 4.439 -0.199 RESID 5 (W): C 175.831 175.831 178.834 -3.003 RESID 5 (W): CA 60.127 60.127 60.228 -0.102 RESID 5 (W): CB 28.589 28.589 29.076 -0.487 RESID 5 (W): H 7.800 7.800 7.912 -0.112 RESID 6 (S): N 114.289 114.289 116.268 -1.979 RESID 6 (S): HA 4.048 4.048 4.359 -0.311 RESID 6 (S): C 177.970 177.970 176.587 1.383 RESID 6 (S): CA 61.815 61.815 61.094 0.720 RESID 6 (S): CB 62.648 62.648 62.736 -0.088 RESID 6 (S): H 7.829 7.829 8.161 -0.332 RESID 7 (C): N 117.111 117.111 120.792 -3.681 RESID 7 (C): HA 4.022 4.022 4.354 -0.332 RESID 7 (C): C 174.951 174.951 176.378 -1.427 RESID 7 (C): CA 57.336 57.336 61.199 -3.863 RESID 7 (C): CB 32.286 32.286 25.914 6.372 RESID 7 (C): H 7.198 7.198 7.831 -0.633 RESID 8 (L): N 119.586 119.586 122.060 -2.474 RESID 8 (L): HA 4.033 4.033 4.070 -0.037 RESID 8 (L): C 174.628 174.628 178.448 -3.820 RESID 8 (L): CA 57.653 57.653 58.220 -0.567 RESID 8 (L): CB 42.110 42.110 41.986 0.124 RESID 8 (L): H 7.801 7.801 7.803 -0.002 RESID 9 (V): N 115.037 115.037 118.404 -3.367 RESID 9 (V): HA 3.769 3.769 3.796 -0.027 RESID 9 (V): C 178.641 178.641 177.706 0.935 RESID 9 (V): CA 64.704 64.704 65.436 -0.732 RESID 9 (V): CB 31.587 31.587 31.745 -0.159 RESID 9 (V): H 7.743 7.743 7.785 -0.042 RESID 10 (C): N 117.287 117.287 118.170 -0.883 RESID 10 (C): HA 4.039 4.039 4.236 -0.197 RESID 10 (C): C 176.537 176.537 176.431 0.106 RESID 10 (C): CA 56.917 56.917 61.164 -4.247 RESID 10 (C): CB 31.993 31.993 24.956 7.037 RESID 10 (C): H 7.243 7.243 7.483 -0.240 RESID 11 (A): N 120.225 120.225 121.102 -0.877 RESID 11 (A): HA 3.984 3.984 4.145 -0.161 RESID 11 (A): C 174.565 174.565 177.687 -3.122 RESID 11 (A): CA 54.187 54.187 53.448 0.739 RESID 11 (A): CB 17.635 17.635 18.479 -0.844 RESID 11 (A): H 7.878 7.878 7.536 0.342 RESID 12 (A): N 116.658 116.658 119.145 -2.487 RESID 12 (A): HA 4.115 4.115 4.274 -0.159 RESID 12 (A): C 177.085 177.085 177.947 -0.862 RESID 12 (A): CA 53.016 53.016 52.505 0.511 RESID 12 (A): CB 17.868 17.868 19.209 -1.341 RESID 12 (A): H 7.761 7.761 7.310 0.451 RESID 13 (C): N 116.103 116.103 119.017 -2.914 RESID 13 (C): HA 4.213 4.213 4.373 -0.160 RESID 13 (C): C 177.660 177.660 175.015 2.645 RESID 13 (C): CA 55.902 55.902 60.209 -4.307 RESID 13 (C): CB 32.403 32.403 25.096 7.307 RESID 13 (C): H 7.216 7.216 7.606 -0.390 RESID 14 (S): HA 4.082 4.082 4.537 -0.455 RESID 14 (S): CA 58.706 58.706 59.276 -0.570 RESID 14 (S): CB 63.625 63.625 63.997 -0.372 RESID 15 (V): N 116.083 116.083 117.952 -1.869 RESID 15 (V): HA 4.002 4.002 4.228 -0.226 RESID 15 (V): C 174.575 174.575 175.875 -1.300 RESID 15 (V): CA 63.652 63.652 63.175 0.478 RESID 15 (V): CB 32.404 32.404 31.998 0.406 RESID 15 (V): H 7.892 7.892 8.175 -0.283 RESID 16 (E): N 118.503 118.503 118.752 -0.249 RESID 16 (E): HA 4.292 4.292 4.451 -0.159 RESID 16 (E): C 175.097 175.097 175.090 0.007 RESID 16 (E): CA 55.540 55.540 55.291 0.249 RESID 16 (E): CB 27.546 27.546 31.791 -4.245 RESID 16 (E): H 7.943 7.943 7.780 0.163 RESID 17 (L): N 117.302 117.302 119.533 -2.231 RESID 17 (L): HA 4.071 4.071 4.434 -0.363 RESID 17 (L): CA 57.730 57.730 54.884 2.846 RESID 17 (L): CB 42.156 42.156 42.282 -0.127 RESID 17 (L): H 7.757 7.757 8.531 -0.774 RESID 30 (A): N 122.010 122.010 127.274 -5.264 RESID 30 (A): HA 4.246 4.246 4.480 -0.234 RESID 30 (A): C 173.587 173.587 176.924 -3.337 RESID 30 (A): CA 52.160 52.160 52.137 0.023 RESID 30 (A): CB 18.791 18.791 17.790 1.001 RESID 30 (A): H 7.469 7.469 8.116 -0.647 N HA C CA CB H RESID 3 (T): -5.051 -0.757 1.776 1.746 -1.252 -0.508 RESID 4 (C): -3.128 -0.301 -0.137 -1.753 6.614 -1.129 RESID 5 (W): -2.533 -0.199 -3.003 -0.102 -0.487 -0.112 RESID 6 (S): -1.979 -0.311 1.383 0.720 -0.088 -0.332 RESID 7 (C): -3.681 -0.332 -1.427 -3.863 6.372 -0.633 RESID 8 (L): -2.474 -0.037 -3.820 -0.567 0.124 -0.002 RESID 9 (V): -3.367 -0.027 0.935 -0.732 -0.159 -0.042 RESID 10 (C): -0.883 -0.197 0.106 -4.247 7.037 -0.240 RESID 11 (A): -0.877 -0.161 -3.122 0.739 -0.844 0.342 RESID 12 (A): -2.487 -0.159 -0.862 0.511 -1.341 0.451 RESID 13 (C): -2.914 -0.160 2.645 -4.307 7.307 -0.390 RESID 14 (S): ----- -0.455 ----- -0.570 -0.372 ----- RESID 15 (V): -1.869 -0.226 -1.300 0.478 0.406 -0.283 RESID 16 (E): -0.249 -0.159 0.007 0.249 -4.245 0.163 RESID 17 (L): -2.231 -0.363 ----- 2.846 -0.127 -0.774 RESID 30 (A): -5.264 -0.234 -3.337 0.023 1.001 -0.647 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 16 Average Difference: 2.189 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 17 Average Difference: 0.269 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 2.076 ppm Count: 15 Average Difference: 0.787 +/- 1.989 ppm DATA CS_STAT_INFO CA RMS: 2.057 ppm Count: 17 Average Difference: 0.411 +/- 2.078 ppm DATA CS_STAT_INFO CB RMS: 3.525 ppm Count: 17 Average Difference: -1.143 +/- 3.437 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 16 Average Difference: 0.188 +/- 0.543 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.577 2.308 RESID 2 (W): HA 4.415 4.415 4.401 0.014 RESID 2 (W): C 173.011 173.011 176.290 -3.279 RESID 2 (W): CA 59.562 59.562 57.871 1.691 RESID 2 (W): CB 29.040 29.040 29.700 -0.660 RESID 2 (W): H 8.943 8.943 8.692 0.251 RESID 3 (T): N 110.912 110.912 107.529 3.383 RESID 3 (T): HA 3.862 3.862 4.151 -0.289 RESID 3 (T): C 176.563 176.563 173.662 2.901 RESID 3 (T): CA 63.637 63.637 60.638 2.999 RESID 3 (T): CB 68.670 68.670 69.050 -0.380 RESID 3 (T): H 7.416 7.416 7.525 -0.109 RESID 4 (C): N 117.936 117.936 118.805 -0.869 RESID 4 (C): HA 4.117 4.117 4.285 -0.168 RESID 4 (C): C 176.371 176.371 176.569 -0.198 RESID 4 (C): CA 57.770 57.770 61.469 -3.700 RESID 4 (C): CB 33.484 33.484 26.881 6.603 RESID 4 (C): H 7.753 7.753 8.081 -0.328 RESID 5 (W): N 118.457 118.457 120.696 -2.239 RESID 5 (W): HA 4.240 4.240 4.451 -0.211 RESID 5 (W): C 175.831 175.831 178.159 -2.328 RESID 5 (W): CA 60.127 60.127 59.578 0.548 RESID 5 (W): CB 28.589 28.589 27.953 0.636 RESID 5 (W): H 7.800 7.800 7.738 0.062 RESID 6 (S): N 114.289 114.289 116.328 -2.039 RESID 6 (S): HA 4.048 4.048 4.420 -0.372 RESID 6 (S): C 177.970 177.970 176.128 1.842 RESID 6 (S): CA 61.815 61.815 60.806 1.009 RESID 6 (S): CB 62.648 62.648 62.717 -0.069 RESID 6 (S): H 7.829 7.829 7.577 0.252 RESID 7 (C): N 117.111 117.111 121.236 -4.125 RESID 7 (C): HA 4.022 4.022 4.359 -0.337 RESID 7 (C): C 174.951 174.951 177.160 -2.209 RESID 7 (C): CA 57.336 57.336 60.773 -3.437 RESID 7 (C): CB 32.286 32.286 25.271 7.015 RESID 7 (C): H 7.198 7.198 7.639 -0.441 RESID 8 (L): N 119.586 119.586 121.508 -1.922 RESID 8 (L): HA 4.033 4.033 4.194 -0.161 RESID 8 (L): C 174.628 174.628 178.308 -3.680 RESID 8 (L): CA 57.653 57.653 57.926 -0.273 RESID 8 (L): CB 42.110 42.110 41.051 1.059 RESID 8 (L): H 7.801 7.801 8.056 -0.255 RESID 9 (V): N 115.037 115.037 119.605 -4.568 RESID 9 (V): HA 3.769 3.769 3.817 -0.048 RESID 9 (V): C 178.641 178.641 177.366 1.275 RESID 9 (V): CA 64.704 64.704 65.942 -1.238 RESID 9 (V): CB 31.587 31.587 31.929 -0.342 RESID 9 (V): H 7.743 7.743 7.743 -0.000 RESID 10 (C): N 117.287 117.287 117.778 -0.491 RESID 10 (C): HA 4.039 4.039 4.254 -0.215 RESID 10 (C): C 176.537 176.537 176.706 -0.169 RESID 10 (C): CA 56.917 56.917 61.345 -4.428 RESID 10 (C): CB 31.993 31.993 24.934 7.059 RESID 10 (C): H 7.243 7.243 7.853 -0.610 RESID 11 (A): N 120.225 120.225 121.796 -1.571 RESID 11 (A): HA 3.984 3.984 4.129 -0.145 RESID 11 (A): C 174.565 174.565 177.777 -3.212 RESID 11 (A): CA 54.187 54.187 53.767 0.419 RESID 11 (A): CB 17.635 17.635 18.379 -0.744 RESID 11 (A): H 7.878 7.878 7.564 0.314 RESID 12 (A): N 116.658 116.658 119.028 -2.370 RESID 12 (A): HA 4.115 4.115 4.285 -0.170 RESID 12 (A): C 177.085 177.085 177.936 -0.851 RESID 12 (A): CA 53.016 53.016 52.548 0.468 RESID 12 (A): CB 17.868 17.868 19.284 -1.415 RESID 12 (A): H 7.761 7.761 7.338 0.423 RESID 13 (C): N 116.103 116.103 119.030 -2.927 RESID 13 (C): HA 4.213 4.213 4.385 -0.172 RESID 13 (C): C 177.660 177.660 174.736 2.924 RESID 13 (C): CA 55.902 55.902 60.491 -4.589 RESID 13 (C): CB 32.403 32.403 25.130 7.273 RESID 13 (C): H 7.216 7.216 7.607 -0.391 RESID 14 (S): HA 4.082 4.082 4.493 -0.411 RESID 14 (S): CA 58.706 58.706 59.125 -0.419 RESID 14 (S): CB 63.625 63.625 63.925 -0.300 RESID 15 (V): N 116.083 116.083 121.334 -5.251 RESID 15 (V): HA 4.002 4.002 4.120 -0.118 RESID 15 (V): C 174.575 174.575 176.236 -1.661 RESID 15 (V): CA 63.652 63.652 63.722 -0.070 RESID 15 (V): CB 32.404 32.404 32.190 0.214 RESID 15 (V): H 7.892 7.892 8.260 -0.368 RESID 16 (E): N 118.503 118.503 118.232 0.271 RESID 16 (E): HA 4.292 4.292 4.462 -0.170 RESID 16 (E): C 175.097 175.097 174.988 0.109 RESID 16 (E): CA 55.540 55.540 55.296 0.244 RESID 16 (E): CB 27.546 27.546 32.121 -4.575 RESID 16 (E): H 7.943 7.943 7.724 0.219 RESID 17 (L): N 117.302 117.302 118.901 -1.599 RESID 17 (L): HA 4.071 4.071 4.470 -0.399 RESID 17 (L): CA 57.730 57.730 55.184 2.546 RESID 17 (L): CB 42.156 42.156 42.269 -0.113 RESID 17 (L): H 7.757 7.757 8.444 -0.687 RESID 30 (A): N 122.010 122.010 124.113 -2.103 RESID 30 (A): HA 4.246 4.246 4.449 -0.203 RESID 30 (A): C 173.587 173.587 178.114 -4.527 RESID 30 (A): CA 52.160 52.160 53.016 -0.856 RESID 30 (A): CB 18.791 18.791 19.589 -0.798 RESID 30 (A): H 7.469 7.469 8.199 -0.730 N HA C CA CB H RESID 3 (T): 3.383 -0.289 2.901 2.999 -0.380 -0.109 RESID 4 (C): -0.869 -0.168 -0.198 -3.700 6.603 -0.328 RESID 5 (W): -2.239 -0.211 -2.328 0.548 0.636 0.062 RESID 6 (S): -2.039 -0.372 1.842 1.009 -0.069 0.252 RESID 7 (C): -4.125 -0.337 -2.209 -3.437 7.015 -0.441 RESID 8 (L): -1.922 -0.161 -3.680 -0.273 1.059 -0.255 RESID 9 (V): -4.568 -0.048 1.275 -1.238 -0.342 -0.000 RESID 10 (C): -0.491 -0.215 -0.169 -4.428 7.059 -0.610 RESID 11 (A): -1.571 -0.145 -3.212 0.419 -0.744 0.314 RESID 12 (A): -2.370 -0.170 -0.851 0.468 -1.415 0.423 RESID 13 (C): -2.927 -0.172 2.924 -4.589 7.273 -0.391 RESID 14 (S): ----- -0.411 ----- -0.419 -0.300 ----- RESID 15 (V): -5.251 -0.118 -1.661 -0.070 0.214 -0.368 RESID 16 (E): 0.271 -0.170 0.109 0.244 -4.575 0.219 RESID 17 (L): -1.599 -0.399 ----- 2.546 -0.113 -0.687 RESID 30 (A): -2.103 -0.203 -4.527 -0.856 -0.798 -0.730 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 16 Average Difference: 1.632 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 17 Average Difference: 0.210 +/- 0.118 ppm DATA CS_STAT_INFO C RMS: 2.462 ppm Count: 15 Average Difference: 0.871 +/- 2.384 ppm DATA CS_STAT_INFO CA RMS: 2.286 ppm Count: 17 Average Difference: 0.534 +/- 2.291 ppm DATA CS_STAT_INFO CB RMS: 3.614 ppm Count: 17 Average Difference: -1.204 +/- 3.513 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 16 Average Difference: 0.150 +/- 0.378 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 123.513 1.372 RESID 2 (W): HA 4.415 4.415 4.635 -0.220 RESID 2 (W): C 173.011 173.011 176.843 -3.832 RESID 2 (W): CA 59.562 59.562 56.845 2.717 RESID 2 (W): CB 29.040 29.040 29.908 -0.868 RESID 2 (W): H 8.943 8.943 8.209 0.734 RESID 3 (T): N 110.912 110.912 115.354 -4.442 RESID 3 (T): HA 3.862 3.862 4.541 -0.679 RESID 3 (T): C 176.563 176.563 175.835 0.728 RESID 3 (T): CA 63.637 63.637 61.762 1.875 RESID 3 (T): CB 68.670 68.670 70.239 -1.569 RESID 3 (T): H 7.416 7.416 8.343 -0.927 RESID 4 (C): N 117.936 117.936 122.534 -4.598 RESID 4 (C): HA 4.117 4.117 4.302 -0.185 RESID 4 (C): C 176.371 176.371 176.821 -0.450 RESID 4 (C): CA 57.770 57.770 60.442 -2.672 RESID 4 (C): CB 33.484 33.484 26.276 7.208 RESID 4 (C): H 7.753 7.753 9.047 -1.294 RESID 5 (W): N 118.457 118.457 120.955 -2.498 RESID 5 (W): HA 4.240 4.240 4.473 -0.233 RESID 5 (W): C 175.831 175.831 178.820 -2.989 RESID 5 (W): CA 60.127 60.127 59.962 0.165 RESID 5 (W): CB 28.589 28.589 29.020 -0.431 RESID 5 (W): H 7.800 7.800 8.384 -0.584 RESID 6 (S): N 114.289 114.289 116.148 -1.859 RESID 6 (S): HA 4.048 4.048 4.365 -0.317 RESID 6 (S): C 177.970 177.970 176.525 1.445 RESID 6 (S): CA 61.815 61.815 61.129 0.686 RESID 6 (S): CB 62.648 62.648 62.795 -0.147 RESID 6 (S): H 7.829 7.829 8.259 -0.430 RESID 7 (C): N 117.111 117.111 120.721 -3.610 RESID 7 (C): HA 4.022 4.022 4.310 -0.288 RESID 7 (C): C 174.951 174.951 176.339 -1.388 RESID 7 (C): CA 57.336 57.336 61.076 -3.740 RESID 7 (C): CB 32.286 32.286 25.743 6.543 RESID 7 (C): H 7.198 7.198 7.706 -0.508 RESID 8 (L): N 119.586 119.586 122.057 -2.471 RESID 8 (L): HA 4.033 4.033 4.112 -0.079 RESID 8 (L): C 174.628 174.628 178.419 -3.791 RESID 8 (L): CA 57.653 57.653 58.090 -0.437 RESID 8 (L): CB 42.110 42.110 42.061 0.049 RESID 8 (L): H 7.801 7.801 7.879 -0.078 RESID 9 (V): N 115.037 115.037 118.528 -3.491 RESID 9 (V): HA 3.769 3.769 3.771 -0.002 RESID 9 (V): C 178.641 178.641 177.782 0.859 RESID 9 (V): CA 64.704 64.704 65.026 -0.322 RESID 9 (V): CB 31.587 31.587 31.259 0.328 RESID 9 (V): H 7.743 7.743 7.801 -0.058 RESID 10 (C): N 117.287 117.287 118.403 -1.116 RESID 10 (C): HA 4.039 4.039 4.209 -0.170 RESID 10 (C): C 176.537 176.537 176.548 -0.011 RESID 10 (C): CA 56.917 56.917 60.882 -3.965 RESID 10 (C): CB 31.993 31.993 25.075 6.918 RESID 10 (C): H 7.243 7.243 7.522 -0.279 RESID 11 (A): N 120.225 120.225 121.542 -1.317 RESID 11 (A): HA 3.984 3.984 4.103 -0.119 RESID 11 (A): C 174.565 174.565 177.875 -3.310 RESID 11 (A): CA 54.187 54.187 53.722 0.465 RESID 11 (A): CB 17.635 17.635 18.304 -0.669 RESID 11 (A): H 7.878 7.878 7.586 0.292 RESID 12 (A): N 116.658 116.658 119.330 -2.672 RESID 12 (A): HA 4.115 4.115 4.207 -0.092 RESID 12 (A): C 177.085 177.085 177.033 0.052 RESID 12 (A): CA 53.016 53.016 52.286 0.730 RESID 12 (A): CB 17.868 17.868 18.846 -0.978 RESID 12 (A): H 7.761 7.761 7.333 0.428 RESID 13 (C): N 116.103 116.103 119.049 -2.946 RESID 13 (C): HA 4.213 4.213 4.368 -0.155 RESID 13 (C): C 177.660 177.660 174.597 3.063 RESID 13 (C): CA 55.902 55.902 60.663 -4.761 RESID 13 (C): CB 32.403 32.403 26.229 6.174 RESID 13 (C): H 7.216 7.216 7.612 -0.396 RESID 14 (S): HA 4.082 4.082 4.554 -0.472 RESID 14 (S): CA 58.706 58.706 59.939 -1.233 RESID 14 (S): CB 63.625 63.625 64.304 -0.679 RESID 15 (V): N 116.083 116.083 118.545 -2.462 RESID 15 (V): HA 4.002 4.002 4.251 -0.249 RESID 15 (V): C 174.575 174.575 175.214 -0.639 RESID 15 (V): CA 63.652 63.652 62.225 1.427 RESID 15 (V): CB 32.404 32.404 31.687 0.717 RESID 15 (V): H 7.892 7.892 7.958 -0.066 RESID 16 (E): N 118.503 118.503 118.533 -0.030 RESID 16 (E): HA 4.292 4.292 4.449 -0.157 RESID 16 (E): C 175.097 175.097 175.614 -0.517 RESID 16 (E): CA 55.540 55.540 55.277 0.263 RESID 16 (E): CB 27.546 27.546 31.807 -4.261 RESID 16 (E): H 7.943 7.943 7.679 0.264 RESID 17 (L): N 117.302 117.302 123.048 -5.746 RESID 17 (L): HA 4.071 4.071 4.243 -0.172 RESID 17 (L): CA 57.730 57.730 55.887 1.843 RESID 17 (L): CB 42.156 42.156 42.019 0.137 RESID 17 (L): H 7.757 7.757 8.751 -0.994 RESID 30 (A): N 122.010 122.010 124.753 -2.743 RESID 30 (A): HA 4.246 4.246 4.342 -0.096 RESID 30 (A): C 173.587 173.587 178.018 -4.431 RESID 30 (A): CA 52.160 52.160 52.496 -0.336 RESID 30 (A): CB 18.791 18.791 19.604 -0.813 RESID 30 (A): H 7.469 7.469 8.080 -0.611 N HA C CA CB H RESID 3 (T): -4.442 -0.679 0.728 1.875 -1.569 -0.927 RESID 4 (C): -4.598 -0.185 -0.450 -2.672 7.208 -1.294 RESID 5 (W): -2.498 -0.233 -2.989 0.165 -0.431 -0.584 RESID 6 (S): -1.859 -0.317 1.445 0.686 -0.147 -0.430 RESID 7 (C): -3.610 -0.288 -1.388 -3.740 6.543 -0.508 RESID 8 (L): -2.471 -0.079 -3.791 -0.437 0.049 -0.078 RESID 9 (V): -3.491 -0.002 0.859 -0.322 0.328 -0.058 RESID 10 (C): -1.116 -0.170 -0.011 -3.965 6.918 -0.279 RESID 11 (A): -1.317 -0.119 -3.310 0.465 -0.669 0.292 RESID 12 (A): -2.672 -0.092 0.052 0.730 -0.978 0.428 RESID 13 (C): -2.946 -0.155 3.063 -4.761 6.174 -0.396 RESID 14 (S): ----- -0.472 ----- -1.233 -0.679 ----- RESID 15 (V): -2.462 -0.249 -0.639 1.427 0.717 -0.066 RESID 16 (E): -0.030 -0.157 -0.517 0.263 -4.261 0.264 RESID 17 (L): -5.746 -0.172 ----- 1.843 0.137 -0.994 RESID 30 (A): -2.743 -0.096 -4.431 -0.336 -0.813 -0.611 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 16 Average Difference: 2.539 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 17 Average Difference: 0.217 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 2.368 ppm Count: 15 Average Difference: 1.014 +/- 2.215 ppm DATA CS_STAT_INFO CA RMS: 2.157 ppm Count: 17 Average Difference: 0.429 +/- 2.179 ppm DATA CS_STAT_INFO CB RMS: 3.477 ppm Count: 17 Average Difference: -1.039 +/- 3.420 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 16 Average Difference: 0.282 +/- 0.550 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 123.122 1.763 RESID 2 (W): HA 4.415 4.415 4.617 -0.202 RESID 2 (W): C 173.011 173.011 176.898 -3.887 RESID 2 (W): CA 59.562 59.562 57.051 2.511 RESID 2 (W): CB 29.040 29.040 29.970 -0.930 RESID 2 (W): H 8.943 8.943 8.357 0.586 RESID 3 (T): N 110.912 110.912 116.635 -5.723 RESID 3 (T): HA 3.862 3.862 4.433 -0.571 RESID 3 (T): C 176.563 176.563 175.375 1.188 RESID 3 (T): CA 63.637 63.637 61.651 1.986 RESID 3 (T): CB 68.670 68.670 70.643 -1.973 RESID 3 (T): H 7.416 7.416 8.136 -0.720 RESID 4 (C): N 117.936 117.936 120.739 -2.803 RESID 4 (C): HA 4.117 4.117 4.271 -0.154 RESID 4 (C): C 176.371 176.371 176.536 -0.165 RESID 4 (C): CA 57.770 57.770 60.745 -2.974 RESID 4 (C): CB 33.484 33.484 26.317 7.167 RESID 4 (C): H 7.753 7.753 8.836 -1.083 RESID 5 (W): N 118.457 118.457 120.529 -2.072 RESID 5 (W): HA 4.240 4.240 4.524 -0.284 RESID 5 (W): C 175.831 175.831 178.518 -2.687 RESID 5 (W): CA 60.127 60.127 58.927 1.200 RESID 5 (W): CB 28.589 28.589 28.852 -0.264 RESID 5 (W): H 7.800 7.800 8.389 -0.589 RESID 6 (S): N 114.289 114.289 116.025 -1.736 RESID 6 (S): HA 4.048 4.048 4.364 -0.316 RESID 6 (S): C 177.970 177.970 176.444 1.526 RESID 6 (S): CA 61.815 61.815 61.403 0.412 RESID 6 (S): CB 62.648 62.648 62.271 0.377 RESID 6 (S): H 7.829 7.829 8.145 -0.316 RESID 7 (C): N 117.111 117.111 121.653 -4.542 RESID 7 (C): HA 4.022 4.022 4.387 -0.365 RESID 7 (C): C 174.951 174.951 177.223 -2.272 RESID 7 (C): CA 57.336 57.336 61.103 -3.767 RESID 7 (C): CB 32.286 32.286 25.235 7.051 RESID 7 (C): H 7.198 7.198 7.635 -0.437 RESID 8 (L): N 119.586 119.586 121.187 -1.601 RESID 8 (L): HA 4.033 4.033 4.214 -0.181 RESID 8 (L): C 174.628 174.628 178.467 -3.839 RESID 8 (L): CA 57.653 57.653 57.971 -0.318 RESID 8 (L): CB 42.110 42.110 41.032 1.078 RESID 8 (L): H 7.801 7.801 8.087 -0.286 RESID 9 (V): N 115.037 115.037 120.142 -5.105 RESID 9 (V): HA 3.769 3.769 3.846 -0.077 RESID 9 (V): C 178.641 178.641 177.630 1.011 RESID 9 (V): CA 64.704 64.704 64.630 0.074 RESID 9 (V): CB 31.587 31.587 31.016 0.571 RESID 9 (V): H 7.743 7.743 7.778 -0.035 RESID 10 (C): N 117.287 117.287 117.863 -0.576 RESID 10 (C): HA 4.039 4.039 4.240 -0.201 RESID 10 (C): C 176.537 176.537 176.745 -0.208 RESID 10 (C): CA 56.917 56.917 61.464 -4.547 RESID 10 (C): CB 31.993 31.993 25.020 6.973 RESID 10 (C): H 7.243 7.243 7.848 -0.605 RESID 11 (A): N 120.225 120.225 122.900 -2.675 RESID 11 (A): HA 3.984 3.984 4.137 -0.153 RESID 11 (A): C 174.565 174.565 178.262 -3.697 RESID 11 (A): CA 54.187 54.187 54.148 0.039 RESID 11 (A): CB 17.635 17.635 18.032 -0.397 RESID 11 (A): H 7.878 7.878 7.778 0.100 RESID 12 (A): N 116.658 116.658 120.003 -3.345 RESID 12 (A): HA 4.115 4.115 4.240 -0.125 RESID 12 (A): C 177.085 177.085 177.594 -0.509 RESID 12 (A): CA 53.016 53.016 52.257 0.759 RESID 12 (A): CB 17.868 17.868 19.211 -1.343 RESID 12 (A): H 7.761 7.761 7.562 0.199 RESID 13 (C): N 116.103 116.103 118.993 -2.890 RESID 13 (C): HA 4.213 4.213 4.441 -0.228 RESID 13 (C): C 177.660 177.660 174.616 3.044 RESID 13 (C): CA 55.902 55.902 60.526 -4.624 RESID 13 (C): CB 32.403 32.403 26.534 5.870 RESID 13 (C): H 7.216 7.216 7.536 -0.320 RESID 14 (S): HA 4.082 4.082 4.540 -0.458 RESID 14 (S): CA 58.706 58.706 59.331 -0.625 RESID 14 (S): CB 63.625 63.625 63.650 -0.025 RESID 15 (V): N 116.083 116.083 119.855 -3.772 RESID 15 (V): HA 4.002 4.002 4.252 -0.250 RESID 15 (V): C 174.575 174.575 175.683 -1.108 RESID 15 (V): CA 63.652 63.652 62.899 0.753 RESID 15 (V): CB 32.404 32.404 32.177 0.227 RESID 15 (V): H 7.892 7.892 7.877 0.015 RESID 16 (E): N 118.503 118.503 119.263 -0.760 RESID 16 (E): HA 4.292 4.292 4.542 -0.250 RESID 16 (E): C 175.097 175.097 175.508 -0.411 RESID 16 (E): CA 55.540 55.540 55.793 -0.253 RESID 16 (E): CB 27.546 27.546 31.979 -4.433 RESID 16 (E): H 7.943 7.943 7.656 0.287 RESID 17 (L): N 117.302 117.302 124.737 -7.435 RESID 17 (L): HA 4.071 4.071 4.382 -0.311 RESID 17 (L): CA 57.730 57.730 56.028 1.702 RESID 17 (L): CB 42.156 42.156 42.530 -0.374 RESID 17 (L): H 7.757 7.757 8.586 -0.829 RESID 30 (A): N 122.010 122.010 125.784 -3.774 RESID 30 (A): HA 4.246 4.246 4.289 -0.043 RESID 30 (A): C 173.587 173.587 178.073 -4.486 RESID 30 (A): CA 52.160 52.160 52.792 -0.632 RESID 30 (A): CB 18.791 18.791 19.619 -0.828 RESID 30 (A): H 7.469 7.469 8.067 -0.598 N HA C CA CB H RESID 3 (T): -5.723 -0.571 1.188 1.986 -1.973 -0.720 RESID 4 (C): -2.803 -0.154 -0.165 -2.974 7.167 -1.083 RESID 5 (W): -2.072 -0.284 -2.687 1.200 -0.264 -0.589 RESID 6 (S): -1.736 -0.316 1.526 0.412 0.377 -0.316 RESID 7 (C): -4.542 -0.365 -2.272 -3.767 7.051 -0.437 RESID 8 (L): -1.601 -0.181 -3.839 -0.318 1.078 -0.286 RESID 9 (V): -5.105 -0.077 1.011 0.074 0.571 -0.035 RESID 10 (C): -0.576 -0.201 -0.208 -4.547 6.973 -0.605 RESID 11 (A): -2.675 -0.153 -3.697 0.039 -0.397 0.100 RESID 12 (A): -3.345 -0.125 -0.509 0.759 -1.343 0.199 RESID 13 (C): -2.890 -0.228 3.044 -4.624 5.870 -0.320 RESID 14 (S): ----- -0.458 ----- -0.625 -0.025 ----- RESID 15 (V): -3.772 -0.250 -1.108 0.753 0.227 0.015 RESID 16 (E): -0.760 -0.250 -0.411 -0.253 -4.433 0.287 RESID 17 (L): -7.435 -0.311 ----- 1.702 -0.374 -0.829 RESID 30 (A): -3.774 -0.043 -4.486 -0.632 -0.828 -0.598 DATA CS_STAT_INFO N RMS: 3.637 ppm Count: 16 Average Difference: 2.940 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 17 Average Difference: 0.245 +/- 0.134 ppm DATA CS_STAT_INFO C RMS: 2.474 ppm Count: 15 Average Difference: 1.100 +/- 2.293 ppm DATA CS_STAT_INFO CA RMS: 2.196 ppm Count: 17 Average Difference: 0.488 +/- 2.207 ppm DATA CS_STAT_INFO CB RMS: 3.541 ppm Count: 17 Average Difference: -1.103 +/- 3.468 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 16 Average Difference: 0.289 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 121.551 3.334 RESID 2 (W): HA 4.415 4.415 4.609 -0.194 RESID 2 (W): C 173.011 173.011 176.390 -3.379 RESID 2 (W): CA 59.562 59.562 58.232 1.330 RESID 2 (W): CB 29.040 29.040 30.110 -1.071 RESID 2 (W): H 8.943 8.943 8.345 0.598 RESID 3 (T): N 110.912 110.912 107.500 3.412 RESID 3 (T): HA 3.862 3.862 4.618 -0.756 RESID 3 (T): C 176.563 176.563 174.387 2.176 RESID 3 (T): CA 63.637 63.637 61.548 2.089 RESID 3 (T): CB 68.670 68.670 70.918 -2.248 RESID 3 (T): H 7.416 7.416 7.931 -0.515 RESID 4 (C): N 117.936 117.936 121.343 -3.407 RESID 4 (C): HA 4.117 4.117 4.418 -0.301 RESID 4 (C): C 176.371 176.371 176.597 -0.226 RESID 4 (C): CA 57.770 57.770 60.487 -2.717 RESID 4 (C): CB 33.484 33.484 26.563 6.921 RESID 4 (C): H 7.753 7.753 8.920 -1.167 RESID 5 (W): N 118.457 118.457 121.503 -3.046 RESID 5 (W): HA 4.240 4.240 4.512 -0.272 RESID 5 (W): C 175.831 175.831 178.631 -2.800 RESID 5 (W): CA 60.127 60.127 59.925 0.202 RESID 5 (W): CB 28.589 28.589 28.989 -0.400 RESID 5 (W): H 7.800 7.800 8.455 -0.655 RESID 6 (S): N 114.289 114.289 116.106 -1.817 RESID 6 (S): HA 4.048 4.048 4.337 -0.289 RESID 6 (S): C 177.970 177.970 176.553 1.417 RESID 6 (S): CA 61.815 61.815 61.819 -0.004 RESID 6 (S): CB 62.648 62.648 62.718 -0.070 RESID 6 (S): H 7.829 7.829 8.222 -0.393 RESID 7 (C): N 117.111 117.111 120.391 -3.280 RESID 7 (C): HA 4.022 4.022 4.345 -0.323 RESID 7 (C): C 174.951 174.951 176.272 -1.321 RESID 7 (C): CA 57.336 57.336 61.291 -3.955 RESID 7 (C): CB 32.286 32.286 25.965 6.321 RESID 7 (C): H 7.198 7.198 7.754 -0.556 RESID 8 (L): N 119.586 119.586 122.081 -2.495 RESID 8 (L): HA 4.033 4.033 4.156 -0.123 RESID 8 (L): C 174.628 174.628 178.484 -3.856 RESID 8 (L): CA 57.653 57.653 58.257 -0.604 RESID 8 (L): CB 42.110 42.110 42.077 0.033 RESID 8 (L): H 7.801 7.801 7.920 -0.119 RESID 9 (V): N 115.037 115.037 118.981 -3.944 RESID 9 (V): HA 3.769 3.769 3.864 -0.095 RESID 9 (V): C 178.641 178.641 177.704 0.937 RESID 9 (V): CA 64.704 64.704 64.082 0.622 RESID 9 (V): CB 31.587 31.587 30.892 0.695 RESID 9 (V): H 7.743 7.743 7.832 -0.089 RESID 10 (C): N 117.287 117.287 118.431 -1.144 RESID 10 (C): HA 4.039 4.039 4.187 -0.148 RESID 10 (C): C 176.537 176.537 176.146 0.391 RESID 10 (C): CA 56.917 56.917 60.972 -4.055 RESID 10 (C): CB 31.993 31.993 25.052 6.941 RESID 10 (C): H 7.243 7.243 7.505 -0.262 RESID 11 (A): N 120.225 120.225 121.692 -1.467 RESID 11 (A): HA 3.984 3.984 4.089 -0.105 RESID 11 (A): C 174.565 174.565 178.083 -3.518 RESID 11 (A): CA 54.187 54.187 53.792 0.395 RESID 11 (A): CB 17.635 17.635 18.290 -0.655 RESID 11 (A): H 7.878 7.878 7.731 0.147 RESID 12 (A): N 116.658 116.658 119.748 -3.090 RESID 12 (A): HA 4.115 4.115 4.189 -0.074 RESID 12 (A): C 177.085 177.085 177.192 -0.107 RESID 12 (A): CA 53.016 53.016 52.650 0.366 RESID 12 (A): CB 17.868 17.868 18.556 -0.688 RESID 12 (A): H 7.761 7.761 7.425 0.336 RESID 13 (C): N 116.103 116.103 119.702 -3.599 RESID 13 (C): HA 4.213 4.213 4.406 -0.193 RESID 13 (C): C 177.660 177.660 174.909 2.751 RESID 13 (C): CA 55.902 55.902 59.766 -3.864 RESID 13 (C): CB 32.403 32.403 24.920 7.483 RESID 13 (C): H 7.216 7.216 7.660 -0.444 RESID 14 (S): HA 4.082 4.082 4.558 -0.476 RESID 14 (S): CA 58.706 58.706 60.273 -1.567 RESID 14 (S): CB 63.625 63.625 63.612 0.013 RESID 15 (V): N 116.083 116.083 120.064 -3.981 RESID 15 (V): HA 4.002 4.002 4.030 -0.028 RESID 15 (V): C 174.575 174.575 175.507 -0.932 RESID 15 (V): CA 63.652 63.652 63.559 0.093 RESID 15 (V): CB 32.404 32.404 32.236 0.168 RESID 15 (V): H 7.892 7.892 8.244 -0.352 RESID 16 (E): N 118.503 118.503 118.563 -0.060 RESID 16 (E): HA 4.292 4.292 4.466 -0.174 RESID 16 (E): C 175.097 175.097 175.687 -0.590 RESID 16 (E): CA 55.540 55.540 55.830 -0.289 RESID 16 (E): CB 27.546 27.546 32.482 -4.936 RESID 16 (E): H 7.943 7.943 7.410 0.533 RESID 17 (L): N 117.302 117.302 123.367 -6.065 RESID 17 (L): HA 4.071 4.071 4.367 -0.296 RESID 17 (L): CA 57.730 57.730 56.037 1.693 RESID 17 (L): CB 42.156 42.156 42.611 -0.455 RESID 17 (L): H 7.757 7.757 8.411 -0.653 RESID 30 (A): N 122.010 122.010 123.963 -1.953 RESID 30 (A): HA 4.246 4.246 4.348 -0.102 RESID 30 (A): C 173.587 173.587 177.750 -4.163 RESID 30 (A): CA 52.160 52.160 52.860 -0.700 RESID 30 (A): CB 18.791 18.791 19.530 -0.739 RESID 30 (A): H 7.469 7.469 8.164 -0.695 N HA C CA CB H RESID 3 (T): 3.412 -0.756 2.176 2.089 -2.248 -0.515 RESID 4 (C): -3.407 -0.301 -0.226 -2.717 6.921 -1.167 RESID 5 (W): -3.046 -0.272 -2.800 0.202 -0.400 -0.655 RESID 6 (S): -1.817 -0.289 1.417 -0.004 -0.070 -0.393 RESID 7 (C): -3.280 -0.323 -1.321 -3.955 6.321 -0.556 RESID 8 (L): -2.495 -0.123 -3.856 -0.604 0.033 -0.119 RESID 9 (V): -3.944 -0.095 0.937 0.622 0.695 -0.089 RESID 10 (C): -1.144 -0.148 0.391 -4.055 6.941 -0.262 RESID 11 (A): -1.467 -0.105 -3.518 0.395 -0.655 0.147 RESID 12 (A): -3.090 -0.074 -0.107 0.366 -0.688 0.336 RESID 13 (C): -3.599 -0.193 2.751 -3.864 7.483 -0.444 RESID 14 (S): ----- -0.476 ----- -1.567 0.013 ----- RESID 15 (V): -3.981 -0.028 -0.932 0.093 0.168 -0.352 RESID 16 (E): -0.060 -0.174 -0.590 -0.289 -4.936 0.533 RESID 17 (L): -6.065 -0.296 ----- 1.693 -0.455 -0.653 RESID 30 (A): -1.953 -0.102 -4.163 -0.700 -0.739 -0.695 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 16 Average Difference: 2.038 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 17 Average Difference: 0.232 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 2.341 ppm Count: 15 Average Difference: 0.881 +/- 2.245 ppm DATA CS_STAT_INFO CA RMS: 1.993 ppm Count: 17 Average Difference: 0.645 +/- 1.944 ppm DATA CS_STAT_INFO CB RMS: 3.637 ppm Count: 17 Average Difference: -1.018 +/- 3.599 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 16 Average Difference: 0.268 +/- 0.481 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 125.868 -0.983 RESID 2 (W): HA 4.415 4.415 4.478 -0.063 RESID 2 (W): C 173.011 173.011 175.368 -2.357 RESID 2 (W): CA 59.562 59.562 58.981 0.581 RESID 2 (W): CB 29.040 29.040 29.332 -0.292 RESID 2 (W): H 8.943 8.943 8.773 0.170 RESID 3 (T): N 110.912 110.912 120.863 -9.951 RESID 3 (T): HA 3.862 3.862 3.864 -0.002 RESID 3 (T): C 176.563 176.563 173.805 2.758 RESID 3 (T): CA 63.637 63.637 60.996 2.641 RESID 3 (T): CB 68.670 68.670 70.296 -1.626 RESID 3 (T): H 7.416 7.416 7.716 -0.300 RESID 4 (C): N 117.936 117.936 120.312 -2.376 RESID 4 (C): HA 4.117 4.117 4.030 0.087 RESID 4 (C): C 176.371 176.371 175.965 0.406 RESID 4 (C): CA 57.770 57.770 60.279 -2.509 RESID 4 (C): CB 33.484 33.484 26.670 6.814 RESID 4 (C): H 7.753 7.753 8.462 -0.709 RESID 5 (W): N 118.457 118.457 120.721 -2.264 RESID 5 (W): HA 4.240 4.240 4.448 -0.208 RESID 5 (W): C 175.831 175.831 178.449 -2.618 RESID 5 (W): CA 60.127 60.127 58.998 1.129 RESID 5 (W): CB 28.589 28.589 28.734 -0.145 RESID 5 (W): H 7.800 7.800 8.206 -0.406 RESID 6 (S): N 114.289 114.289 115.764 -1.475 RESID 6 (S): HA 4.048 4.048 4.261 -0.213 RESID 6 (S): C 177.970 177.970 176.388 1.582 RESID 6 (S): CA 61.815 61.815 60.852 0.963 RESID 6 (S): CB 62.648 62.648 62.555 0.093 RESID 6 (S): H 7.829 7.829 7.857 -0.028 RESID 7 (C): N 117.111 117.111 121.234 -4.123 RESID 7 (C): HA 4.022 4.022 4.339 -0.317 RESID 7 (C): C 174.951 174.951 177.244 -2.293 RESID 7 (C): CA 57.336 57.336 60.756 -3.420 RESID 7 (C): CB 32.286 32.286 25.238 7.048 RESID 7 (C): H 7.198 7.198 7.637 -0.439 RESID 8 (L): N 119.586 119.586 121.443 -1.857 RESID 8 (L): HA 4.033 4.033 4.156 -0.123 RESID 8 (L): C 174.628 174.628 178.287 -3.659 RESID 8 (L): CA 57.653 57.653 57.881 -0.228 RESID 8 (L): CB 42.110 42.110 41.021 1.089 RESID 8 (L): H 7.801 7.801 8.028 -0.227 RESID 9 (V): N 115.037 115.037 119.580 -4.543 RESID 9 (V): HA 3.769 3.769 3.771 -0.002 RESID 9 (V): C 178.641 178.641 177.351 1.290 RESID 9 (V): CA 64.704 64.704 65.947 -1.243 RESID 9 (V): CB 31.587 31.587 31.878 -0.291 RESID 9 (V): H 7.743 7.743 7.699 0.044 RESID 10 (C): N 117.287 117.287 117.781 -0.494 RESID 10 (C): HA 4.039 4.039 4.254 -0.215 RESID 10 (C): C 176.537 176.537 176.740 -0.203 RESID 10 (C): CA 56.917 56.917 61.371 -4.454 RESID 10 (C): CB 31.993 31.993 24.951 7.042 RESID 10 (C): H 7.243 7.243 7.801 -0.558 RESID 11 (A): N 120.225 120.225 121.850 -1.625 RESID 11 (A): HA 3.984 3.984 4.101 -0.117 RESID 11 (A): C 174.565 174.565 177.756 -3.191 RESID 11 (A): CA 54.187 54.187 53.716 0.471 RESID 11 (A): CB 17.635 17.635 18.319 -0.684 RESID 11 (A): H 7.878 7.878 7.576 0.302 RESID 12 (A): N 116.658 116.658 118.731 -2.073 RESID 12 (A): HA 4.115 4.115 4.274 -0.159 RESID 12 (A): C 177.085 177.085 178.331 -1.246 RESID 12 (A): CA 53.016 53.016 52.760 0.256 RESID 12 (A): CB 17.868 17.868 19.226 -1.358 RESID 12 (A): H 7.761 7.761 7.317 0.444 RESID 13 (C): N 116.103 116.103 120.145 -4.042 RESID 13 (C): HA 4.213 4.213 4.450 -0.237 RESID 13 (C): C 177.660 177.660 175.204 2.456 RESID 13 (C): CA 55.902 55.902 59.585 -3.683 RESID 13 (C): CB 32.403 32.403 24.665 7.738 RESID 13 (C): H 7.216 7.216 7.716 -0.500 RESID 14 (S): HA 4.082 4.082 4.436 -0.354 RESID 14 (S): CA 58.706 58.706 60.252 -1.546 RESID 14 (S): CB 63.625 63.625 63.470 0.155 RESID 15 (V): N 116.083 116.083 120.268 -4.185 RESID 15 (V): HA 4.002 4.002 4.048 -0.046 RESID 15 (V): C 174.575 174.575 176.267 -1.692 RESID 15 (V): CA 63.652 63.652 63.851 -0.199 RESID 15 (V): CB 32.404 32.404 32.480 -0.076 RESID 15 (V): H 7.892 7.892 8.171 -0.279 RESID 16 (E): N 118.503 118.503 118.158 0.345 RESID 16 (E): HA 4.292 4.292 4.506 -0.214 RESID 16 (E): C 175.097 175.097 175.301 -0.204 RESID 16 (E): CA 55.540 55.540 55.542 -0.002 RESID 16 (E): CB 27.546 27.546 32.211 -4.665 RESID 16 (E): H 7.943 7.943 7.559 0.384 RESID 17 (L): N 117.302 117.302 121.388 -4.086 RESID 17 (L): HA 4.071 4.071 4.462 -0.391 RESID 17 (L): CA 57.730 57.730 54.667 3.063 RESID 17 (L): CB 42.156 42.156 43.095 -0.939 RESID 17 (L): H 7.757 7.757 8.550 -0.793 RESID 30 (A): N 122.010 122.010 124.153 -2.143 RESID 30 (A): HA 4.246 4.246 4.294 -0.048 RESID 30 (A): C 173.587 173.587 177.932 -4.345 RESID 30 (A): CA 52.160 52.160 52.593 -0.433 RESID 30 (A): CB 18.791 18.791 19.402 -0.611 RESID 30 (A): H 7.469 7.469 7.908 -0.439 N HA C CA CB H RESID 3 (T): -9.951 -0.002 2.758 2.641 -1.626 -0.300 RESID 4 (C): -2.376 0.087 0.406 -2.509 6.814 -0.709 RESID 5 (W): -2.264 -0.208 -2.618 1.129 -0.145 -0.406 RESID 6 (S): -1.475 -0.213 1.582 0.963 0.093 -0.028 RESID 7 (C): -4.123 -0.317 -2.293 -3.420 7.048 -0.439 RESID 8 (L): -1.857 -0.123 -3.659 -0.228 1.089 -0.227 RESID 9 (V): -4.543 -0.002 1.290 -1.243 -0.291 0.044 RESID 10 (C): -0.494 -0.215 -0.203 -4.454 7.042 -0.558 RESID 11 (A): -1.625 -0.117 -3.191 0.471 -0.684 0.302 RESID 12 (A): -2.073 -0.159 -1.246 0.256 -1.358 0.444 RESID 13 (C): -4.042 -0.237 2.456 -3.683 7.738 -0.500 RESID 14 (S): ----- -0.354 ----- -1.546 0.155 ----- RESID 15 (V): -4.185 -0.046 -1.692 -0.199 -0.076 -0.279 RESID 16 (E): 0.345 -0.214 -0.204 -0.002 -4.665 0.384 RESID 17 (L): -4.086 -0.391 ----- 3.063 -0.939 -0.793 RESID 30 (A): -2.143 -0.048 -4.345 -0.433 -0.611 -0.439 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 16 Average Difference: 2.867 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 17 Average Difference: 0.154 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 2.346 ppm Count: 15 Average Difference: 0.888 +/- 2.248 ppm DATA CS_STAT_INFO CA RMS: 2.098 ppm Count: 17 Average Difference: 0.507 +/- 2.098 ppm DATA CS_STAT_INFO CB RMS: 3.718 ppm Count: 17 Average Difference: -1.135 +/- 3.649 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 16 Average Difference: 0.208 +/- 0.386 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 123.600 1.285 RESID 2 (W): HA 4.415 4.415 4.692 -0.277 RESID 2 (W): C 173.011 173.011 176.442 -3.431 RESID 2 (W): CA 59.562 59.562 57.326 2.236 RESID 2 (W): CB 29.040 29.040 29.410 -0.370 RESID 2 (W): H 8.943 8.943 8.118 0.825 RESID 3 (T): N 110.912 110.912 116.624 -5.712 RESID 3 (T): HA 3.862 3.862 4.678 -0.816 RESID 3 (T): C 176.563 176.563 174.368 2.195 RESID 3 (T): CA 63.637 63.637 61.514 2.123 RESID 3 (T): CB 68.670 68.670 70.559 -1.889 RESID 3 (T): H 7.416 7.416 8.095 -0.679 RESID 4 (C): N 117.936 117.936 120.385 -2.449 RESID 4 (C): HA 4.117 4.117 4.334 -0.217 RESID 4 (C): C 176.371 176.371 176.609 -0.238 RESID 4 (C): CA 57.770 57.770 60.332 -2.562 RESID 4 (C): CB 33.484 33.484 26.825 6.659 RESID 4 (C): H 7.753 7.753 9.174 -1.421 RESID 5 (W): N 118.457 118.457 121.724 -3.267 RESID 5 (W): HA 4.240 4.240 4.443 -0.203 RESID 5 (W): C 175.831 175.831 178.931 -3.100 RESID 5 (W): CA 60.127 60.127 59.923 0.204 RESID 5 (W): CB 28.589 28.589 29.043 -0.454 RESID 5 (W): H 7.800 7.800 8.312 -0.512 RESID 6 (S): N 114.289 114.289 115.757 -1.468 RESID 6 (S): HA 4.048 4.048 4.343 -0.295 RESID 6 (S): C 177.970 177.970 176.562 1.408 RESID 6 (S): CA 61.815 61.815 61.003 0.812 RESID 6 (S): CB 62.648 62.648 62.874 -0.226 RESID 6 (S): H 7.829 7.829 8.493 -0.664 RESID 7 (C): N 117.111 117.111 120.471 -3.360 RESID 7 (C): HA 4.022 4.022 4.360 -0.338 RESID 7 (C): C 174.951 174.951 177.373 -2.422 RESID 7 (C): CA 57.336 57.336 60.703 -3.367 RESID 7 (C): CB 32.286 32.286 25.346 6.940 RESID 7 (C): H 7.198 7.198 8.023 -0.825 RESID 8 (L): N 119.586 119.586 122.854 -3.268 RESID 8 (L): HA 4.033 4.033 4.148 -0.115 RESID 8 (L): C 174.628 174.628 178.361 -3.733 RESID 8 (L): CA 57.653 57.653 58.065 -0.412 RESID 8 (L): CB 42.110 42.110 42.043 0.067 RESID 8 (L): H 7.801 7.801 7.875 -0.074 RESID 9 (V): N 115.037 115.037 119.545 -4.508 RESID 9 (V): HA 3.769 3.769 3.862 -0.093 RESID 9 (V): C 178.641 178.641 177.615 1.026 RESID 9 (V): CA 64.704 64.704 64.215 0.489 RESID 9 (V): CB 31.587 31.587 30.935 0.652 RESID 9 (V): H 7.743 7.743 7.813 -0.070 RESID 10 (C): N 117.287 117.287 118.136 -0.849 RESID 10 (C): HA 4.039 4.039 4.275 -0.236 RESID 10 (C): C 176.537 176.537 176.884 -0.347 RESID 10 (C): CA 56.917 56.917 61.242 -4.325 RESID 10 (C): CB 31.993 31.993 25.137 6.856 RESID 10 (C): H 7.243 7.243 7.642 -0.399 RESID 11 (A): N 120.225 120.225 123.114 -2.889 RESID 11 (A): HA 3.984 3.984 4.106 -0.122 RESID 11 (A): C 174.565 174.565 178.287 -3.722 RESID 11 (A): CA 54.187 54.187 54.201 -0.014 RESID 11 (A): CB 17.635 17.635 17.998 -0.363 RESID 11 (A): H 7.878 7.878 7.850 0.028 RESID 12 (A): N 116.658 116.658 120.382 -3.724 RESID 12 (A): HA 4.115 4.115 4.207 -0.092 RESID 12 (A): C 177.085 177.085 177.692 -0.607 RESID 12 (A): CA 53.016 53.016 52.958 0.058 RESID 12 (A): CB 17.868 17.868 19.487 -1.619 RESID 12 (A): H 7.761 7.761 7.602 0.159 RESID 13 (C): N 116.103 116.103 118.262 -2.159 RESID 13 (C): HA 4.213 4.213 4.432 -0.219 RESID 13 (C): C 177.660 177.660 175.063 2.597 RESID 13 (C): CA 55.902 55.902 59.850 -3.948 RESID 13 (C): CB 32.403 32.403 24.595 7.808 RESID 13 (C): H 7.216 7.216 7.664 -0.448 RESID 14 (S): HA 4.082 4.082 4.501 -0.419 RESID 14 (S): CA 58.706 58.706 59.693 -0.987 RESID 14 (S): CB 63.625 63.625 63.697 -0.072 RESID 15 (V): N 116.083 116.083 120.968 -4.885 RESID 15 (V): HA 4.002 4.002 4.084 -0.082 RESID 15 (V): C 174.575 174.575 175.967 -1.392 RESID 15 (V): CA 63.652 63.652 63.993 -0.341 RESID 15 (V): CB 32.404 32.404 32.097 0.307 RESID 15 (V): H 7.892 7.892 8.157 -0.265 RESID 16 (E): N 118.503 118.503 117.305 1.198 RESID 16 (E): HA 4.292 4.292 4.534 -0.242 RESID 16 (E): C 175.097 175.097 175.172 -0.075 RESID 16 (E): CA 55.540 55.540 55.498 0.042 RESID 16 (E): CB 27.546 27.546 31.857 -4.311 RESID 16 (E): H 7.943 7.943 7.600 0.343 RESID 17 (L): N 117.302 117.302 121.765 -4.463 RESID 17 (L): HA 4.071 4.071 4.395 -0.324 RESID 17 (L): CA 57.730 57.730 55.203 2.527 RESID 17 (L): CB 42.156 42.156 42.614 -0.458 RESID 17 (L): H 7.757 7.757 8.439 -0.682 RESID 30 (A): N 122.010 122.010 128.154 -6.144 RESID 30 (A): HA 4.246 4.246 4.456 -0.210 RESID 30 (A): C 173.587 173.587 177.283 -3.696 RESID 30 (A): CA 52.160 52.160 51.788 0.372 RESID 30 (A): CB 18.791 18.791 17.613 1.178 RESID 30 (A): H 7.469 7.469 7.806 -0.337 N HA C CA CB H RESID 3 (T): -5.712 -0.816 2.195 2.123 -1.889 -0.679 RESID 4 (C): -2.449 -0.217 -0.238 -2.562 6.659 -1.421 RESID 5 (W): -3.267 -0.203 -3.100 0.204 -0.454 -0.512 RESID 6 (S): -1.468 -0.295 1.408 0.812 -0.226 -0.664 RESID 7 (C): -3.360 -0.338 -2.422 -3.367 6.940 -0.825 RESID 8 (L): -3.268 -0.115 -3.733 -0.412 0.067 -0.074 RESID 9 (V): -4.508 -0.093 1.026 0.489 0.652 -0.070 RESID 10 (C): -0.849 -0.236 -0.347 -4.325 6.856 -0.399 RESID 11 (A): -2.889 -0.122 -3.722 -0.014 -0.363 0.028 RESID 12 (A): -3.724 -0.092 -0.607 0.058 -1.619 0.159 RESID 13 (C): -2.159 -0.219 2.597 -3.948 7.808 -0.448 RESID 14 (S): ----- -0.419 ----- -0.987 -0.072 ----- RESID 15 (V): -4.885 -0.082 -1.392 -0.341 0.307 -0.265 RESID 16 (E): 1.198 -0.242 -0.075 0.042 -4.311 0.343 RESID 17 (L): -4.463 -0.324 ----- 2.527 -0.458 -0.682 RESID 30 (A): -6.144 -0.210 -3.696 0.372 1.178 -0.337 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 16 Average Difference: 2.916 +/- 2.158 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 17 Average Difference: 0.253 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 2.391 ppm Count: 15 Average Difference: 1.036 +/- 2.231 ppm DATA CS_STAT_INFO CA RMS: 2.035 ppm Count: 17 Average Difference: 0.417 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 3.661 ppm Count: 17 Average Difference: -1.218 +/- 3.559 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 16 Average Difference: 0.314 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 124.059 0.826 RESID 2 (W): HA 4.415 4.415 4.687 -0.272 RESID 2 (W): C 173.011 173.011 176.257 -3.246 RESID 2 (W): CA 59.562 59.562 57.449 2.113 RESID 2 (W): CB 29.040 29.040 29.929 -0.889 RESID 2 (W): H 8.943 8.943 7.995 0.948 RESID 3 (T): N 110.912 110.912 117.837 -6.925 RESID 3 (T): HA 3.862 3.862 4.576 -0.714 RESID 3 (T): C 176.563 176.563 174.719 1.844 RESID 3 (T): CA 63.637 63.637 61.543 2.094 RESID 3 (T): CB 68.670 68.670 70.295 -1.625 RESID 3 (T): H 7.416 7.416 7.973 -0.557 RESID 4 (C): N 117.936 117.936 120.837 -2.901 RESID 4 (C): HA 4.117 4.117 4.310 -0.193 RESID 4 (C): C 176.371 176.371 176.231 0.140 RESID 4 (C): CA 57.770 57.770 60.145 -2.375 RESID 4 (C): CB 33.484 33.484 26.919 6.565 RESID 4 (C): H 7.753 7.753 9.121 -1.368 RESID 5 (W): N 118.457 118.457 119.728 -1.271 RESID 5 (W): HA 4.240 4.240 4.485 -0.245 RESID 5 (W): C 175.831 175.831 178.804 -2.973 RESID 5 (W): CA 60.127 60.127 58.890 1.237 RESID 5 (W): CB 28.589 28.589 29.014 -0.425 RESID 5 (W): H 7.800 7.800 8.547 -0.747 RESID 6 (S): N 114.289 114.289 116.056 -1.767 RESID 6 (S): HA 4.048 4.048 4.380 -0.332 RESID 6 (S): C 177.970 177.970 176.440 1.530 RESID 6 (S): CA 61.815 61.815 60.979 0.836 RESID 6 (S): CB 62.648 62.648 62.694 -0.046 RESID 6 (S): H 7.829 7.829 8.018 -0.189 RESID 7 (C): N 117.111 117.111 120.818 -3.707 RESID 7 (C): HA 4.022 4.022 4.336 -0.314 RESID 7 (C): C 174.951 174.951 176.348 -1.397 RESID 7 (C): CA 57.336 57.336 60.946 -3.610 RESID 7 (C): CB 32.286 32.286 26.162 6.125 RESID 7 (C): H 7.198 7.198 7.568 -0.370 RESID 8 (L): N 119.586 119.586 122.167 -2.581 RESID 8 (L): HA 4.033 4.033 4.125 -0.092 RESID 8 (L): C 174.628 174.628 178.524 -3.896 RESID 8 (L): CA 57.653 57.653 58.179 -0.526 RESID 8 (L): CB 42.110 42.110 42.062 0.049 RESID 8 (L): H 7.801 7.801 7.866 -0.065 RESID 9 (V): N 115.037 115.037 118.722 -3.685 RESID 9 (V): HA 3.769 3.769 3.875 -0.106 RESID 9 (V): C 178.641 178.641 177.629 1.012 RESID 9 (V): CA 64.704 64.704 64.111 0.593 RESID 9 (V): CB 31.587 31.587 30.886 0.702 RESID 9 (V): H 7.743 7.743 7.849 -0.106 RESID 10 (C): N 117.287 117.287 118.489 -1.202 RESID 10 (C): HA 4.039 4.039 4.183 -0.144 RESID 10 (C): C 176.537 176.537 176.132 0.405 RESID 10 (C): CA 56.917 56.917 60.935 -4.019 RESID 10 (C): CB 31.993 31.993 25.067 6.926 RESID 10 (C): H 7.243 7.243 7.681 -0.438 RESID 11 (A): N 120.225 120.225 121.683 -1.458 RESID 11 (A): HA 3.984 3.984 4.140 -0.156 RESID 11 (A): C 174.565 174.565 177.834 -3.269 RESID 11 (A): CA 54.187 54.187 53.600 0.587 RESID 11 (A): CB 17.635 17.635 18.339 -0.704 RESID 11 (A): H 7.878 7.878 7.564 0.314 RESID 12 (A): N 116.658 116.658 119.413 -2.755 RESID 12 (A): HA 4.115 4.115 4.217 -0.102 RESID 12 (A): C 177.085 177.085 177.508 -0.423 RESID 12 (A): CA 53.016 53.016 52.474 0.542 RESID 12 (A): CB 17.868 17.868 19.205 -1.337 RESID 12 (A): H 7.761 7.761 7.379 0.382 RESID 13 (C): N 116.103 116.103 119.532 -3.429 RESID 13 (C): HA 4.213 4.213 4.426 -0.213 RESID 13 (C): C 177.660 177.660 175.298 2.362 RESID 13 (C): CA 55.902 55.902 59.653 -3.751 RESID 13 (C): CB 32.403 32.403 24.929 7.474 RESID 13 (C): H 7.216 7.216 7.580 -0.364 RESID 14 (S): HA 4.082 4.082 4.571 -0.489 RESID 14 (S): CA 58.706 58.706 60.048 -1.342 RESID 14 (S): CB 63.625 63.625 63.656 -0.031 RESID 15 (V): N 116.083 116.083 121.188 -5.105 RESID 15 (V): HA 4.002 4.002 3.964 0.038 RESID 15 (V): C 174.575 174.575 174.899 -0.324 RESID 15 (V): CA 63.652 63.652 63.211 0.441 RESID 15 (V): CB 32.404 32.404 32.399 0.005 RESID 15 (V): H 7.892 7.892 8.297 -0.405 RESID 16 (E): N 118.503 118.503 118.040 0.463 RESID 16 (E): HA 4.292 4.292 4.439 -0.147 RESID 16 (E): C 175.097 175.097 175.676 -0.579 RESID 16 (E): CA 55.540 55.540 54.965 0.576 RESID 16 (E): CB 27.546 27.546 32.022 -4.476 RESID 16 (E): H 7.943 7.943 7.544 0.399 RESID 17 (L): N 117.302 117.302 123.574 -6.272 RESID 17 (L): HA 4.071 4.071 4.233 -0.162 RESID 17 (L): CA 57.730 57.730 55.700 2.030 RESID 17 (L): CB 42.156 42.156 42.509 -0.353 RESID 17 (L): H 7.757 7.757 8.762 -1.005 RESID 30 (A): N 122.010 122.010 124.526 -2.516 RESID 30 (A): HA 4.246 4.246 4.301 -0.055 RESID 30 (A): C 173.587 173.587 177.845 -4.258 RESID 30 (A): CA 52.160 52.160 52.846 -0.687 RESID 30 (A): CB 18.791 18.791 19.477 -0.686 RESID 30 (A): H 7.469 7.469 8.024 -0.555 N HA C CA CB H RESID 3 (T): -6.925 -0.714 1.844 2.094 -1.625 -0.557 RESID 4 (C): -2.901 -0.193 0.140 -2.375 6.565 -1.368 RESID 5 (W): -1.271 -0.245 -2.973 1.237 -0.425 -0.747 RESID 6 (S): -1.767 -0.332 1.530 0.836 -0.046 -0.189 RESID 7 (C): -3.707 -0.314 -1.397 -3.610 6.125 -0.370 RESID 8 (L): -2.581 -0.092 -3.896 -0.526 0.049 -0.065 RESID 9 (V): -3.685 -0.106 1.012 0.593 0.702 -0.106 RESID 10 (C): -1.202 -0.144 0.405 -4.019 6.926 -0.438 RESID 11 (A): -1.458 -0.156 -3.269 0.587 -0.704 0.314 RESID 12 (A): -2.755 -0.102 -0.423 0.542 -1.337 0.382 RESID 13 (C): -3.429 -0.213 2.362 -3.751 7.474 -0.364 RESID 14 (S): ----- -0.489 ----- -1.342 -0.031 ----- RESID 15 (V): -5.105 0.038 -0.324 0.441 0.005 -0.405 RESID 16 (E): 0.463 -0.147 -0.579 0.576 -4.476 0.399 RESID 17 (L): -6.272 -0.162 ----- 2.030 -0.353 -1.005 RESID 30 (A): -2.516 -0.055 -4.258 -0.687 -0.686 -0.555 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 16 Average Difference: 2.768 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 17 Average Difference: 0.218 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 2.287 ppm Count: 15 Average Difference: 0.871 +/- 2.189 ppm DATA CS_STAT_INFO CA RMS: 2.002 ppm Count: 17 Average Difference: 0.309 +/- 2.039 ppm DATA CS_STAT_INFO CB RMS: 3.527 ppm Count: 17 Average Difference: -1.016 +/- 3.481 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 16 Average Difference: 0.258 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 121.679 3.206 RESID 2 (W): HA 4.415 4.415 4.550 -0.135 RESID 2 (W): C 173.011 173.011 176.408 -3.397 RESID 2 (W): CA 59.562 59.562 58.461 1.101 RESID 2 (W): CB 29.040 29.040 29.443 -0.403 RESID 2 (W): H 8.943 8.943 7.877 1.066 RESID 3 (T): N 110.912 110.912 116.226 -5.314 RESID 3 (T): HA 3.862 3.862 4.574 -0.712 RESID 3 (T): C 176.563 176.563 175.952 0.611 RESID 3 (T): CA 63.637 63.637 62.310 1.327 RESID 3 (T): CB 68.670 68.670 69.617 -0.947 RESID 3 (T): H 7.416 7.416 7.957 -0.541 RESID 4 (C): N 117.936 117.936 124.928 -6.992 RESID 4 (C): HA 4.117 4.117 4.267 -0.150 RESID 4 (C): C 176.371 176.371 176.852 -0.481 RESID 4 (C): CA 57.770 57.770 60.869 -3.099 RESID 4 (C): CB 33.484 33.484 26.295 7.189 RESID 4 (C): H 7.753 7.753 9.323 -1.570 RESID 5 (W): N 118.457 118.457 120.448 -1.991 RESID 5 (W): HA 4.240 4.240 4.461 -0.221 RESID 5 (W): C 175.831 175.831 178.526 -2.695 RESID 5 (W): CA 60.127 60.127 59.074 1.053 RESID 5 (W): CB 28.589 28.589 29.023 -0.434 RESID 5 (W): H 7.800 7.800 8.599 -0.799 RESID 6 (S): N 114.289 114.289 115.719 -1.430 RESID 6 (S): HA 4.048 4.048 4.324 -0.276 RESID 6 (S): C 177.970 177.970 176.379 1.591 RESID 6 (S): CA 61.815 61.815 61.086 0.729 RESID 6 (S): CB 62.648 62.648 62.780 -0.132 RESID 6 (S): H 7.829 7.829 8.071 -0.242 RESID 7 (C): N 117.111 117.111 121.308 -4.197 RESID 7 (C): HA 4.022 4.022 4.383 -0.361 RESID 7 (C): C 174.951 174.951 176.410 -1.459 RESID 7 (C): CA 57.336 57.336 61.066 -3.730 RESID 7 (C): CB 32.286 32.286 25.860 6.426 RESID 7 (C): H 7.198 7.198 7.627 -0.429 RESID 8 (L): N 119.586 119.586 122.164 -2.578 RESID 8 (L): HA 4.033 4.033 4.124 -0.091 RESID 8 (L): C 174.628 174.628 178.522 -3.894 RESID 8 (L): CA 57.653 57.653 58.188 -0.535 RESID 8 (L): CB 42.110 42.110 42.065 0.045 RESID 8 (L): H 7.801 7.801 7.795 0.006 RESID 9 (V): N 115.037 115.037 118.710 -3.673 RESID 9 (V): HA 3.769 3.769 3.878 -0.109 RESID 9 (V): C 178.641 178.641 177.636 1.005 RESID 9 (V): CA 64.704 64.704 64.126 0.578 RESID 9 (V): CB 31.587 31.587 30.888 0.699 RESID 9 (V): H 7.743 7.743 7.857 -0.114 RESID 10 (C): N 117.287 117.287 118.476 -1.189 RESID 10 (C): HA 4.039 4.039 4.185 -0.146 RESID 10 (C): C 176.537 176.537 176.156 0.381 RESID 10 (C): CA 56.917 56.917 60.926 -4.009 RESID 10 (C): CB 31.993 31.993 25.052 6.941 RESID 10 (C): H 7.243 7.243 7.675 -0.432 RESID 11 (A): N 120.225 120.225 122.718 -2.493 RESID 11 (A): HA 3.984 3.984 4.128 -0.144 RESID 11 (A): C 174.565 174.565 178.160 -3.595 RESID 11 (A): CA 54.187 54.187 53.902 0.285 RESID 11 (A): CB 17.635 17.635 18.133 -0.498 RESID 11 (A): H 7.878 7.878 7.805 0.073 RESID 12 (A): N 116.658 116.658 120.395 -3.737 RESID 12 (A): HA 4.115 4.115 4.199 -0.084 RESID 12 (A): C 177.085 177.085 177.649 -0.564 RESID 12 (A): CA 53.016 53.016 52.697 0.319 RESID 12 (A): CB 17.868 17.868 19.295 -1.427 RESID 12 (A): H 7.761 7.761 7.609 0.152 RESID 13 (C): N 116.103 116.103 119.532 -3.429 RESID 13 (C): HA 4.213 4.213 4.406 -0.193 RESID 13 (C): C 177.660 177.660 174.817 2.843 RESID 13 (C): CA 55.902 55.902 59.881 -3.979 RESID 13 (C): CB 32.403 32.403 24.613 7.790 RESID 13 (C): H 7.216 7.216 7.708 -0.492 RESID 14 (S): HA 4.082 4.082 4.518 -0.436 RESID 14 (S): CA 58.706 58.706 60.114 -1.408 RESID 14 (S): CB 63.625 63.625 63.790 -0.165 RESID 15 (V): N 116.083 116.083 120.568 -4.485 RESID 15 (V): HA 4.002 4.002 3.964 0.038 RESID 15 (V): C 174.575 174.575 175.507 -0.932 RESID 15 (V): CA 63.652 63.652 63.791 -0.140 RESID 15 (V): CB 32.404 32.404 32.447 -0.043 RESID 15 (V): H 7.892 7.892 8.254 -0.362 RESID 16 (E): N 118.503 118.503 118.711 -0.208 RESID 16 (E): HA 4.292 4.292 4.432 -0.140 RESID 16 (E): C 175.097 175.097 175.689 -0.592 RESID 16 (E): CA 55.540 55.540 55.941 -0.400 RESID 16 (E): CB 27.546 27.546 32.543 -4.997 RESID 16 (E): H 7.943 7.943 7.361 0.582 RESID 17 (L): N 117.302 117.302 123.307 -6.005 RESID 17 (L): HA 4.071 4.071 4.286 -0.215 RESID 17 (L): CA 57.730 57.730 55.854 1.876 RESID 17 (L): CB 42.156 42.156 42.471 -0.315 RESID 17 (L): H 7.757 7.757 8.514 -0.757 RESID 30 (A): N 122.010 122.010 124.722 -2.712 RESID 30 (A): HA 4.246 4.246 4.313 -0.067 RESID 30 (A): C 173.587 173.587 177.711 -4.124 RESID 30 (A): CA 52.160 52.160 52.864 -0.704 RESID 30 (A): CB 18.791 18.791 19.501 -0.710 RESID 30 (A): H 7.469 7.469 8.071 -0.602 N HA C CA CB H RESID 3 (T): -5.314 -0.712 0.611 1.327 -0.947 -0.541 RESID 4 (C): -6.992 -0.150 -0.481 -3.099 7.189 -1.570 RESID 5 (W): -1.991 -0.221 -2.695 1.053 -0.434 -0.799 RESID 6 (S): -1.430 -0.276 1.591 0.729 -0.132 -0.242 RESID 7 (C): -4.197 -0.361 -1.459 -3.730 6.426 -0.429 RESID 8 (L): -2.578 -0.091 -3.894 -0.535 0.045 0.006 RESID 9 (V): -3.673 -0.109 1.005 0.578 0.699 -0.114 RESID 10 (C): -1.189 -0.146 0.381 -4.009 6.941 -0.432 RESID 11 (A): -2.493 -0.144 -3.595 0.285 -0.498 0.073 RESID 12 (A): -3.737 -0.084 -0.564 0.319 -1.427 0.152 RESID 13 (C): -3.429 -0.193 2.843 -3.979 7.790 -0.492 RESID 14 (S): ----- -0.436 ----- -1.408 -0.165 ----- RESID 15 (V): -4.485 0.038 -0.932 -0.140 -0.043 -0.362 RESID 16 (E): -0.208 -0.140 -0.592 -0.400 -4.997 0.582 RESID 17 (L): -6.005 -0.215 ----- 1.876 -0.315 -0.757 RESID 30 (A): -2.712 -0.067 -4.124 -0.704 -0.710 -0.602 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 16 Average Difference: 2.952 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 17 Average Difference: 0.202 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 2.308 ppm Count: 15 Average Difference: 1.020 +/- 2.144 ppm DATA CS_STAT_INFO CA RMS: 1.985 ppm Count: 17 Average Difference: 0.631 +/- 1.940 ppm DATA CS_STAT_INFO CB RMS: 3.690 ppm Count: 17 Average Difference: -1.119 +/- 3.625 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 16 Average Difference: 0.279 +/- 0.600 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.675 2.210 RESID 2 (W): HA 4.415 4.415 4.718 -0.303 RESID 2 (W): C 173.011 173.011 176.337 -3.326 RESID 2 (W): CA 59.562 59.562 58.032 1.530 RESID 2 (W): CB 29.040 29.040 29.607 -0.567 RESID 2 (W): H 8.943 8.943 8.155 0.788 RESID 3 (T): N 110.912 110.912 116.241 -5.329 RESID 3 (T): HA 3.862 3.862 4.591 -0.729 RESID 3 (T): C 176.563 176.563 174.349 2.214 RESID 3 (T): CA 63.637 63.637 61.045 2.592 RESID 3 (T): CB 68.670 68.670 70.913 -2.243 RESID 3 (T): H 7.416 7.416 7.973 -0.557 RESID 4 (C): N 117.936 117.936 119.004 -1.068 RESID 4 (C): HA 4.117 4.117 4.292 -0.175 RESID 4 (C): C 176.371 176.371 176.607 -0.236 RESID 4 (C): CA 57.770 57.770 60.557 -2.788 RESID 4 (C): CB 33.484 33.484 26.473 7.011 RESID 4 (C): H 7.753 7.753 8.919 -1.166 RESID 5 (W): N 118.457 118.457 120.152 -1.695 RESID 5 (W): HA 4.240 4.240 4.452 -0.212 RESID 5 (W): C 175.831 175.831 178.783 -2.952 RESID 5 (W): CA 60.127 60.127 59.598 0.529 RESID 5 (W): CB 28.589 28.589 28.903 -0.314 RESID 5 (W): H 7.800 7.800 8.519 -0.719 RESID 6 (S): N 114.289 114.289 115.277 -0.988 RESID 6 (S): HA 4.048 4.048 4.192 -0.144 RESID 6 (S): C 177.970 177.970 175.917 2.053 RESID 6 (S): CA 61.815 61.815 61.391 0.424 RESID 6 (S): CB 62.648 62.648 62.860 -0.212 RESID 6 (S): H 7.829 7.829 8.030 -0.201 RESID 7 (C): N 117.111 117.111 119.908 -2.797 RESID 7 (C): HA 4.022 4.022 4.380 -0.358 RESID 7 (C): C 174.951 174.951 176.322 -1.371 RESID 7 (C): CA 57.336 57.336 60.783 -3.447 RESID 7 (C): CB 32.286 32.286 25.787 6.500 RESID 7 (C): H 7.198 7.198 7.622 -0.424 RESID 8 (L): N 119.586 119.586 122.047 -2.461 RESID 8 (L): HA 4.033 4.033 4.096 -0.063 RESID 8 (L): C 174.628 174.628 178.417 -3.789 RESID 8 (L): CA 57.653 57.653 58.119 -0.466 RESID 8 (L): CB 42.110 42.110 42.004 0.106 RESID 8 (L): H 7.801 7.801 7.808 -0.007 RESID 9 (V): N 115.037 115.037 118.383 -3.346 RESID 9 (V): HA 3.769 3.769 3.783 -0.014 RESID 9 (V): C 178.641 178.641 177.401 1.240 RESID 9 (V): CA 64.704 64.704 65.470 -0.766 RESID 9 (V): CB 31.587 31.587 31.772 -0.185 RESID 9 (V): H 7.743 7.743 7.774 -0.031 RESID 10 (C): N 117.287 117.287 118.283 -0.996 RESID 10 (C): HA 4.039 4.039 4.211 -0.172 RESID 10 (C): C 176.537 176.537 176.239 0.298 RESID 10 (C): CA 56.917 56.917 60.950 -4.033 RESID 10 (C): CB 31.993 31.993 24.940 7.053 RESID 10 (C): H 7.243 7.243 7.696 -0.453 RESID 11 (A): N 120.225 120.225 121.499 -1.274 RESID 11 (A): HA 3.984 3.984 4.149 -0.165 RESID 11 (A): C 174.565 174.565 177.835 -3.270 RESID 11 (A): CA 54.187 54.187 53.459 0.728 RESID 11 (A): CB 17.635 17.635 18.460 -0.825 RESID 11 (A): H 7.878 7.878 7.530 0.348 RESID 12 (A): N 116.658 116.658 119.626 -2.968 RESID 12 (A): HA 4.115 4.115 4.274 -0.159 RESID 12 (A): C 177.085 177.085 177.868 -0.783 RESID 12 (A): CA 53.016 53.016 52.455 0.561 RESID 12 (A): CB 17.868 17.868 19.030 -1.162 RESID 12 (A): H 7.761 7.761 7.358 0.403 RESID 13 (C): N 116.103 116.103 118.566 -2.463 RESID 13 (C): HA 4.213 4.213 4.408 -0.195 RESID 13 (C): C 177.660 177.660 175.504 2.156 RESID 13 (C): CA 55.902 55.902 60.454 -4.552 RESID 13 (C): CB 32.403 32.403 26.810 5.593 RESID 13 (C): H 7.216 7.216 7.607 -0.391 RESID 14 (S): HA 4.082 4.082 4.478 -0.396 RESID 14 (S): CA 58.706 58.706 58.749 -0.043 RESID 14 (S): CB 63.625 63.625 63.877 -0.252 RESID 15 (V): N 116.083 116.083 120.960 -4.877 RESID 15 (V): HA 4.002 4.002 4.128 -0.126 RESID 15 (V): C 174.575 174.575 175.977 -1.402 RESID 15 (V): CA 63.652 63.652 63.139 0.513 RESID 15 (V): CB 32.404 32.404 32.043 0.361 RESID 15 (V): H 7.892 7.892 8.049 -0.157 RESID 16 (E): N 118.503 118.503 121.926 -3.423 RESID 16 (E): HA 4.292 4.292 4.409 -0.117 RESID 16 (E): C 175.097 175.097 176.761 -1.664 RESID 16 (E): CA 55.540 55.540 55.449 0.091 RESID 16 (E): CB 27.546 27.546 29.599 -2.053 RESID 16 (E): H 7.943 7.943 7.989 -0.046 RESID 17 (L): N 117.302 117.302 125.235 -7.933 RESID 17 (L): HA 4.071 4.071 4.065 0.006 RESID 17 (L): CA 57.730 57.730 56.713 1.017 RESID 17 (L): CB 42.156 42.156 41.278 0.878 RESID 17 (L): H 7.757 7.757 8.702 -0.945 RESID 30 (A): N 122.010 122.010 125.227 -3.217 RESID 30 (A): HA 4.246 4.246 4.351 -0.105 RESID 30 (A): C 173.587 173.587 177.982 -4.395 RESID 30 (A): CA 52.160 52.160 52.776 -0.616 RESID 30 (A): CB 18.791 18.791 19.563 -0.772 RESID 30 (A): H 7.469 7.469 8.154 -0.685 N HA C CA CB H RESID 3 (T): -5.329 -0.729 2.214 2.592 -2.243 -0.557 RESID 4 (C): -1.068 -0.175 -0.236 -2.788 7.011 -1.166 RESID 5 (W): -1.695 -0.212 -2.952 0.529 -0.314 -0.719 RESID 6 (S): -0.988 -0.144 2.053 0.424 -0.212 -0.201 RESID 7 (C): -2.797 -0.358 -1.371 -3.447 6.500 -0.424 RESID 8 (L): -2.461 -0.063 -3.789 -0.466 0.106 -0.007 RESID 9 (V): -3.346 -0.014 1.240 -0.766 -0.185 -0.031 RESID 10 (C): -0.996 -0.172 0.298 -4.033 7.053 -0.453 RESID 11 (A): -1.274 -0.165 -3.270 0.728 -0.825 0.348 RESID 12 (A): -2.968 -0.159 -0.783 0.561 -1.162 0.403 RESID 13 (C): -2.463 -0.195 2.156 -4.552 5.593 -0.391 RESID 14 (S): ----- -0.396 ----- -0.043 -0.252 ----- RESID 15 (V): -4.877 -0.126 -1.402 0.513 0.361 -0.157 RESID 16 (E): -3.423 -0.117 -1.664 0.091 -2.053 -0.046 RESID 17 (L): -7.933 0.006 ----- 1.017 0.878 -0.945 RESID 30 (A): -3.217 -0.105 -4.395 -0.616 -0.772 -0.685 DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 16 Average Difference: 2.664 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 17 Average Difference: 0.202 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 2.406 ppm Count: 15 Average Difference: 1.015 +/- 2.258 ppm DATA CS_STAT_INFO CA RMS: 2.022 ppm Count: 17 Average Difference: 0.513 +/- 2.016 ppm DATA CS_STAT_INFO CB RMS: 3.306 ppm Count: 17 Average Difference: -1.113 +/- 3.209 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 16 Average Difference: 0.265 +/- 0.512 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.104 2.781 RESID 2 (W): HA 4.415 4.415 4.644 -0.229 RESID 2 (W): C 173.011 173.011 176.257 -3.246 RESID 2 (W): CA 59.562 59.562 57.485 2.077 RESID 2 (W): CB 29.040 29.040 29.428 -0.388 RESID 2 (W): H 8.943 8.943 7.871 1.072 RESID 3 (T): N 110.912 110.912 116.941 -6.029 RESID 3 (T): HA 3.862 3.862 4.641 -0.779 RESID 3 (T): C 176.563 176.563 174.170 2.393 RESID 3 (T): CA 63.637 63.637 61.314 2.323 RESID 3 (T): CB 68.670 68.670 70.809 -2.139 RESID 3 (T): H 7.416 7.416 7.927 -0.511 RESID 4 (C): N 117.936 117.936 119.199 -1.263 RESID 4 (C): HA 4.117 4.117 4.263 -0.146 RESID 4 (C): C 176.371 176.371 176.519 -0.148 RESID 4 (C): CA 57.770 57.770 60.585 -2.815 RESID 4 (C): CB 33.484 33.484 26.499 6.985 RESID 4 (C): H 7.753 7.753 8.926 -1.173 RESID 5 (W): N 118.457 118.457 121.486 -3.029 RESID 5 (W): HA 4.240 4.240 4.490 -0.250 RESID 5 (W): C 175.831 175.831 179.137 -3.306 RESID 5 (W): CA 60.127 60.127 59.804 0.322 RESID 5 (W): CB 28.589 28.589 28.919 -0.330 RESID 5 (W): H 7.800 7.800 8.143 -0.343 RESID 6 (S): N 114.289 114.289 116.172 -1.883 RESID 6 (S): HA 4.048 4.048 4.346 -0.298 RESID 6 (S): C 177.970 177.970 176.743 1.227 RESID 6 (S): CA 61.815 61.815 61.519 0.296 RESID 6 (S): CB 62.648 62.648 62.816 -0.168 RESID 6 (S): H 7.829 7.829 8.656 -0.827 RESID 7 (C): N 117.111 117.111 119.592 -2.481 RESID 7 (C): HA 4.022 4.022 4.356 -0.334 RESID 7 (C): C 174.951 174.951 177.470 -2.519 RESID 7 (C): CA 57.336 57.336 60.815 -3.479 RESID 7 (C): CB 32.286 32.286 25.542 6.744 RESID 7 (C): H 7.198 7.198 7.905 -0.707 RESID 8 (L): N 119.586 119.586 121.456 -1.870 RESID 8 (L): HA 4.033 4.033 4.225 -0.192 RESID 8 (L): C 174.628 174.628 178.428 -3.800 RESID 8 (L): CA 57.653 57.653 58.112 -0.459 RESID 8 (L): CB 42.110 42.110 41.112 0.998 RESID 8 (L): H 7.801 7.801 8.052 -0.251 RESID 9 (V): N 115.037 115.037 119.835 -4.798 RESID 9 (V): HA 3.769 3.769 3.863 -0.094 RESID 9 (V): C 178.641 178.641 177.572 1.069 RESID 9 (V): CA 64.704 64.704 64.259 0.445 RESID 9 (V): CB 31.587 31.587 30.937 0.650 RESID 9 (V): H 7.743 7.743 7.823 -0.080 RESID 10 (C): N 117.287 117.287 117.997 -0.710 RESID 10 (C): HA 4.039 4.039 4.279 -0.240 RESID 10 (C): C 176.537 176.537 176.867 -0.330 RESID 10 (C): CA 56.917 56.917 61.185 -4.268 RESID 10 (C): CB 31.993 31.993 25.130 6.863 RESID 10 (C): H 7.243 7.243 7.670 -0.427 RESID 11 (A): N 120.225 120.225 122.053 -1.828 RESID 11 (A): HA 3.984 3.984 4.105 -0.121 RESID 11 (A): C 174.565 174.565 177.797 -3.232 RESID 11 (A): CA 54.187 54.187 53.776 0.411 RESID 11 (A): CB 17.635 17.635 18.253 -0.618 RESID 11 (A): H 7.878 7.878 7.665 0.213 RESID 12 (A): N 116.658 116.658 119.048 -2.390 RESID 12 (A): HA 4.115 4.115 4.267 -0.152 RESID 12 (A): C 177.085 177.085 178.747 -1.662 RESID 12 (A): CA 53.016 53.016 53.419 -0.403 RESID 12 (A): CB 17.868 17.868 19.262 -1.394 RESID 12 (A): H 7.761 7.761 7.382 0.379 RESID 13 (C): N 116.103 116.103 119.754 -3.651 RESID 13 (C): HA 4.213 4.213 4.532 -0.319 RESID 13 (C): C 177.660 177.660 175.344 2.316 RESID 13 (C): CA 55.902 55.902 58.771 -2.869 RESID 13 (C): CB 32.403 32.403 24.600 7.803 RESID 13 (C): H 7.216 7.216 7.726 -0.510 RESID 14 (S): HA 4.082 4.082 4.286 -0.204 RESID 14 (S): CA 58.706 58.706 61.504 -2.798 RESID 14 (S): CB 63.625 63.625 63.415 0.210 RESID 15 (V): N 116.083 116.083 119.258 -3.175 RESID 15 (V): HA 4.002 4.002 4.104 -0.102 RESID 15 (V): C 174.575 174.575 176.344 -1.769 RESID 15 (V): CA 63.652 63.652 63.502 0.150 RESID 15 (V): CB 32.404 32.404 32.117 0.287 RESID 15 (V): H 7.892 7.892 8.294 -0.402 RESID 16 (E): N 118.503 118.503 119.172 -0.669 RESID 16 (E): HA 4.292 4.292 4.447 -0.155 RESID 16 (E): C 175.097 175.097 175.505 -0.408 RESID 16 (E): CA 55.540 55.540 56.213 -0.673 RESID 16 (E): CB 27.546 27.546 32.100 -4.554 RESID 16 (E): H 7.943 7.943 7.662 0.281 RESID 17 (L): N 117.302 117.302 119.253 -1.951 RESID 17 (L): HA 4.071 4.071 4.435 -0.364 RESID 17 (L): CA 57.730 57.730 54.808 2.922 RESID 17 (L): CB 42.156 42.156 43.069 -0.913 RESID 17 (L): H 7.757 7.757 8.244 -0.487 RESID 30 (A): N 122.010 122.010 128.199 -6.189 RESID 30 (A): HA 4.246 4.246 4.432 -0.186 RESID 30 (A): C 173.587 173.587 177.342 -3.755 RESID 30 (A): CA 52.160 52.160 51.826 0.334 RESID 30 (A): CB 18.791 18.791 17.633 1.158 RESID 30 (A): H 7.469 7.469 7.780 -0.311 N HA C CA CB H RESID 3 (T): -6.029 -0.779 2.393 2.323 -2.139 -0.511 RESID 4 (C): -1.263 -0.146 -0.148 -2.815 6.985 -1.173 RESID 5 (W): -3.029 -0.250 -3.306 0.322 -0.330 -0.343 RESID 6 (S): -1.883 -0.298 1.227 0.296 -0.168 -0.827 RESID 7 (C): -2.481 -0.334 -2.519 -3.479 6.744 -0.707 RESID 8 (L): -1.870 -0.192 -3.800 -0.459 0.998 -0.251 RESID 9 (V): -4.798 -0.094 1.069 0.445 0.650 -0.080 RESID 10 (C): -0.710 -0.240 -0.330 -4.268 6.863 -0.427 RESID 11 (A): -1.828 -0.121 -3.232 0.411 -0.618 0.213 RESID 12 (A): -2.390 -0.152 -1.662 -0.403 -1.394 0.379 RESID 13 (C): -3.651 -0.319 2.316 -2.869 7.803 -0.510 RESID 14 (S): ----- -0.204 ----- -2.798 0.210 ----- RESID 15 (V): -3.175 -0.102 -1.769 0.150 0.287 -0.402 RESID 16 (E): -0.669 -0.155 -0.408 -0.673 -4.554 0.281 RESID 17 (L): -1.951 -0.364 ----- 2.922 -0.913 -0.487 RESID 30 (A): -6.189 -0.186 -3.755 0.334 1.158 -0.311 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 16 Average Difference: 2.446 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 17 Average Difference: 0.245 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 2.405 ppm Count: 15 Average Difference: 1.145 +/- 2.189 ppm DATA CS_STAT_INFO CA RMS: 2.087 ppm Count: 17 Average Difference: 0.499 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 3.709 ppm Count: 17 Average Difference: -1.247 +/- 3.601 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 16 Average Difference: 0.255 +/- 0.537 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 120.521 4.364 RESID 2 (W): HA 4.415 4.415 4.622 -0.207 RESID 2 (W): C 173.011 173.011 176.496 -3.485 RESID 2 (W): CA 59.562 59.562 57.469 2.092 RESID 2 (W): CB 29.040 29.040 28.983 0.057 RESID 2 (W): H 8.943 8.943 7.608 1.335 RESID 3 (T): N 110.912 110.912 115.263 -4.351 RESID 3 (T): HA 3.862 3.862 4.546 -0.684 RESID 3 (T): C 176.563 176.563 175.842 0.721 RESID 3 (T): CA 63.637 63.637 62.403 1.234 RESID 3 (T): CB 68.670 68.670 69.890 -1.220 RESID 3 (T): H 7.416 7.416 7.803 -0.387 RESID 4 (C): N 117.936 117.936 123.773 -5.837 RESID 4 (C): HA 4.117 4.117 4.321 -0.204 RESID 4 (C): C 176.371 176.371 176.874 -0.503 RESID 4 (C): CA 57.770 57.770 60.496 -2.727 RESID 4 (C): CB 33.484 33.484 26.431 7.053 RESID 4 (C): H 7.753 7.753 9.152 -1.399 RESID 5 (W): N 118.457 118.457 120.967 -2.510 RESID 5 (W): HA 4.240 4.240 4.556 -0.317 RESID 5 (W): C 175.831 175.831 178.735 -2.904 RESID 5 (W): CA 60.127 60.127 59.429 0.698 RESID 5 (W): CB 28.589 28.589 28.943 -0.354 RESID 5 (W): H 7.800 7.800 8.425 -0.625 RESID 6 (S): N 114.289 114.289 116.599 -2.310 RESID 6 (S): HA 4.048 4.048 4.382 -0.334 RESID 6 (S): C 177.970 177.970 176.564 1.406 RESID 6 (S): CA 61.815 61.815 60.989 0.826 RESID 6 (S): CB 62.648 62.648 62.473 0.175 RESID 6 (S): H 7.829 7.829 8.521 -0.692 RESID 7 (C): N 117.111 117.111 120.760 -3.649 RESID 7 (C): HA 4.022 4.022 4.311 -0.289 RESID 7 (C): C 174.951 174.951 176.397 -1.446 RESID 7 (C): CA 57.336 57.336 61.201 -3.865 RESID 7 (C): CB 32.286 32.286 25.972 6.314 RESID 7 (C): H 7.198 7.198 7.769 -0.571 RESID 8 (L): N 119.586 119.586 122.047 -2.461 RESID 8 (L): HA 4.033 4.033 4.067 -0.034 RESID 8 (L): C 174.628 174.628 178.420 -3.792 RESID 8 (L): CA 57.653 57.653 58.280 -0.627 RESID 8 (L): CB 42.110 42.110 41.979 0.131 RESID 8 (L): H 7.801 7.801 7.813 -0.012 RESID 9 (V): N 115.037 115.037 118.680 -3.643 RESID 9 (V): HA 3.769 3.769 3.784 -0.015 RESID 9 (V): C 178.641 178.641 177.680 0.961 RESID 9 (V): CA 64.704 64.704 65.344 -0.640 RESID 9 (V): CB 31.587 31.587 31.697 -0.110 RESID 9 (V): H 7.743 7.743 7.807 -0.064 RESID 10 (C): N 117.287 117.287 118.347 -1.060 RESID 10 (C): HA 4.039 4.039 4.214 -0.175 RESID 10 (C): C 176.537 176.537 176.350 0.187 RESID 10 (C): CA 56.917 56.917 60.857 -3.940 RESID 10 (C): CB 31.993 31.993 24.856 7.137 RESID 10 (C): H 7.243 7.243 7.487 -0.244 RESID 11 (A): N 120.225 120.225 121.415 -1.190 RESID 11 (A): HA 3.984 3.984 4.126 -0.142 RESID 11 (A): C 174.565 174.565 177.741 -3.176 RESID 11 (A): CA 54.187 54.187 53.528 0.659 RESID 11 (A): CB 17.635 17.635 18.463 -0.828 RESID 11 (A): H 7.878 7.878 7.574 0.304 RESID 12 (A): N 116.658 116.658 119.142 -2.484 RESID 12 (A): HA 4.115 4.115 4.192 -0.077 RESID 12 (A): C 177.085 177.085 177.276 -0.191 RESID 12 (A): CA 53.016 53.016 52.389 0.627 RESID 12 (A): CB 17.868 17.868 19.104 -1.236 RESID 12 (A): H 7.761 7.761 7.314 0.447 RESID 13 (C): N 116.103 116.103 118.419 -2.316 RESID 13 (C): HA 4.213 4.213 4.368 -0.155 RESID 13 (C): C 177.660 177.660 175.161 2.499 RESID 13 (C): CA 55.902 55.902 60.394 -4.492 RESID 13 (C): CB 32.403 32.403 25.016 7.387 RESID 13 (C): H 7.216 7.216 7.664 -0.448 RESID 14 (S): HA 4.082 4.082 4.458 -0.376 RESID 14 (S): CA 58.706 58.706 60.034 -1.328 RESID 14 (S): CB 63.625 63.625 63.969 -0.345 RESID 15 (V): N 116.083 116.083 119.836 -3.753 RESID 15 (V): HA 4.002 4.002 4.090 -0.088 RESID 15 (V): C 174.575 174.575 175.719 -1.144 RESID 15 (V): CA 63.652 63.652 63.812 -0.160 RESID 15 (V): CB 32.404 32.404 32.116 0.288 RESID 15 (V): H 7.892 7.892 8.108 -0.216 RESID 16 (E): N 118.503 118.503 121.284 -2.781 RESID 16 (E): HA 4.292 4.292 4.379 -0.087 RESID 16 (E): C 175.097 175.097 176.323 -1.226 RESID 16 (E): CA 55.540 55.540 55.302 0.238 RESID 16 (E): CB 27.546 27.546 29.414 -1.868 RESID 16 (E): H 7.943 7.943 7.702 0.241 RESID 17 (L): N 117.302 117.302 126.992 -9.690 RESID 17 (L): HA 4.071 4.071 4.077 -0.006 RESID 17 (L): CA 57.730 57.730 56.171 1.559 RESID 17 (L): CB 42.156 42.156 42.381 -0.225 RESID 17 (L): H 7.757 7.757 8.360 -0.603 RESID 30 (A): N 122.010 122.010 128.321 -6.311 RESID 30 (A): HA 4.246 4.246 4.476 -0.230 RESID 30 (A): C 173.587 173.587 177.102 -3.515 RESID 30 (A): CA 52.160 52.160 51.842 0.318 RESID 30 (A): CB 18.791 18.791 17.672 1.119 RESID 30 (A): H 7.469 7.469 7.913 -0.444 N HA C CA CB H RESID 3 (T): -4.351 -0.684 0.721 1.234 -1.220 -0.387 RESID 4 (C): -5.837 -0.204 -0.503 -2.727 7.053 -1.399 RESID 5 (W): -2.510 -0.317 -2.904 0.698 -0.354 -0.625 RESID 6 (S): -2.310 -0.334 1.406 0.826 0.175 -0.692 RESID 7 (C): -3.649 -0.289 -1.446 -3.865 6.314 -0.571 RESID 8 (L): -2.461 -0.034 -3.792 -0.627 0.131 -0.012 RESID 9 (V): -3.643 -0.015 0.961 -0.640 -0.110 -0.064 RESID 10 (C): -1.060 -0.175 0.187 -3.940 7.137 -0.244 RESID 11 (A): -1.190 -0.142 -3.176 0.659 -0.828 0.304 RESID 12 (A): -2.484 -0.077 -0.191 0.627 -1.236 0.447 RESID 13 (C): -2.316 -0.155 2.499 -4.492 7.387 -0.448 RESID 14 (S): ----- -0.376 ----- -1.328 -0.345 ----- RESID 15 (V): -3.753 -0.088 -1.144 -0.160 0.288 -0.216 RESID 16 (E): -2.781 -0.087 -1.226 0.238 -1.868 0.241 RESID 17 (L): -9.690 -0.006 ----- 1.559 -0.225 -0.603 RESID 30 (A): -6.311 -0.230 -3.515 0.318 1.119 -0.444 DATA CS_STAT_INFO N RMS: 4.227 ppm Count: 16 Average Difference: 3.124 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: 0.201 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 2.195 ppm Count: 15 Average Difference: 1.041 +/- 2.001 ppm DATA CS_STAT_INFO CA RMS: 2.046 ppm Count: 17 Average Difference: 0.560 +/- 2.028 ppm DATA CS_STAT_INFO CB RMS: 3.464 ppm Count: 17 Average Difference: -1.381 +/- 3.275 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 16 Average Difference: 0.211 +/- 0.611 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 122.951 1.934 RESID 2 (W): HA 4.415 4.415 4.518 -0.103 RESID 2 (W): C 173.011 173.011 176.050 -3.039 RESID 2 (W): CA 59.562 59.562 58.832 0.730 RESID 2 (W): CB 29.040 29.040 30.022 -0.982 RESID 2 (W): H 8.943 8.943 8.071 0.872 RESID 3 (T): N 110.912 110.912 112.932 -2.020 RESID 3 (T): HA 3.862 3.862 4.370 -0.508 RESID 3 (T): C 176.563 176.563 175.497 1.066 RESID 3 (T): CA 63.637 63.637 62.159 1.478 RESID 3 (T): CB 68.670 68.670 70.152 -1.482 RESID 3 (T): H 7.416 7.416 7.879 -0.463 RESID 4 (C): N 117.936 117.936 123.141 -5.205 RESID 4 (C): HA 4.117 4.117 4.106 0.011 RESID 4 (C): C 176.371 176.371 176.732 -0.361 RESID 4 (C): CA 57.770 57.770 60.703 -2.933 RESID 4 (C): CB 33.484 33.484 25.967 7.517 RESID 4 (C): H 7.753 7.753 8.939 -1.186 RESID 5 (W): N 118.457 118.457 120.285 -1.828 RESID 5 (W): HA 4.240 4.240 4.498 -0.258 RESID 5 (W): C 175.831 175.831 178.789 -2.958 RESID 5 (W): CA 60.127 60.127 59.223 0.904 RESID 5 (W): CB 28.589 28.589 28.838 -0.249 RESID 5 (W): H 7.800 7.800 8.318 -0.518 RESID 6 (S): N 114.289 114.289 116.095 -1.806 RESID 6 (S): HA 4.048 4.048 4.351 -0.303 RESID 6 (S): C 177.970 177.970 176.334 1.636 RESID 6 (S): CA 61.815 61.815 61.137 0.678 RESID 6 (S): CB 62.648 62.648 62.610 0.038 RESID 6 (S): H 7.829 7.829 8.139 -0.310 RESID 7 (C): N 117.111 117.111 119.607 -2.496 RESID 7 (C): HA 4.022 4.022 4.349 -0.327 RESID 7 (C): C 174.951 174.951 177.422 -2.471 RESID 7 (C): CA 57.336 57.336 60.535 -3.199 RESID 7 (C): CB 32.286 32.286 25.360 6.926 RESID 7 (C): H 7.198 7.198 7.707 -0.509 RESID 8 (L): N 119.586 119.586 121.607 -2.021 RESID 8 (L): HA 4.033 4.033 4.163 -0.130 RESID 8 (L): C 174.628 174.628 178.252 -3.624 RESID 8 (L): CA 57.653 57.653 57.946 -0.292 RESID 8 (L): CB 42.110 42.110 41.056 1.054 RESID 8 (L): H 7.801 7.801 8.053 -0.252 RESID 9 (V): N 115.037 115.037 119.426 -4.389 RESID 9 (V): HA 3.769 3.769 3.781 -0.012 RESID 9 (V): C 178.641 178.641 177.306 1.335 RESID 9 (V): CA 64.704 64.704 65.950 -1.246 RESID 9 (V): CB 31.587 31.587 31.872 -0.285 RESID 9 (V): H 7.743 7.743 7.717 0.026 RESID 10 (C): N 117.287 117.287 117.758 -0.471 RESID 10 (C): HA 4.039 4.039 4.260 -0.221 RESID 10 (C): C 176.537 176.537 176.749 -0.212 RESID 10 (C): CA 56.917 56.917 61.128 -4.211 RESID 10 (C): CB 31.993 31.993 24.986 7.007 RESID 10 (C): H 7.243 7.243 7.734 -0.491 RESID 11 (A): N 120.225 120.225 121.963 -1.738 RESID 11 (A): HA 3.984 3.984 4.119 -0.135 RESID 11 (A): C 174.565 174.565 177.790 -3.225 RESID 11 (A): CA 54.187 54.187 53.821 0.366 RESID 11 (A): CB 17.635 17.635 18.299 -0.664 RESID 11 (A): H 7.878 7.878 7.554 0.324 RESID 12 (A): N 116.658 116.658 119.173 -2.515 RESID 12 (A): HA 4.115 4.115 4.284 -0.169 RESID 12 (A): C 177.085 177.085 177.901 -0.816 RESID 12 (A): CA 53.016 53.016 52.664 0.352 RESID 12 (A): CB 17.868 17.868 19.307 -1.439 RESID 12 (A): H 7.761 7.761 7.344 0.417 RESID 13 (C): N 116.103 116.103 119.349 -3.246 RESID 13 (C): HA 4.213 4.213 4.418 -0.205 RESID 13 (C): C 177.660 177.660 175.169 2.491 RESID 13 (C): CA 55.902 55.902 60.120 -4.218 RESID 13 (C): CB 32.403 32.403 25.325 7.078 RESID 13 (C): H 7.216 7.216 7.524 -0.308 RESID 14 (S): HA 4.082 4.082 4.501 -0.419 RESID 14 (S): CA 58.706 58.706 59.217 -0.510 RESID 14 (S): CB 63.625 63.625 63.883 -0.258 RESID 15 (V): N 116.083 116.083 120.854 -4.771 RESID 15 (V): HA 4.002 4.002 4.217 -0.215 RESID 15 (V): C 174.575 174.575 176.162 -1.587 RESID 15 (V): CA 63.652 63.652 64.022 -0.370 RESID 15 (V): CB 32.404 32.404 32.190 0.214 RESID 15 (V): H 7.892 7.892 8.081 -0.189 RESID 16 (E): N 118.503 118.503 118.687 -0.184 RESID 16 (E): HA 4.292 4.292 4.525 -0.233 RESID 16 (E): C 175.097 175.097 175.135 -0.038 RESID 16 (E): CA 55.540 55.540 55.715 -0.175 RESID 16 (E): CB 27.546 27.546 32.291 -4.745 RESID 16 (E): H 7.943 7.943 7.617 0.326 RESID 17 (L): N 117.302 117.302 122.390 -5.088 RESID 17 (L): HA 4.071 4.071 4.403 -0.332 RESID 17 (L): CA 57.730 57.730 55.202 2.528 RESID 17 (L): CB 42.156 42.156 42.661 -0.505 RESID 17 (L): H 7.757 7.757 8.373 -0.616 RESID 30 (A): N 122.010 122.010 124.835 -2.825 RESID 30 (A): HA 4.246 4.246 4.295 -0.049 RESID 30 (A): C 173.587 173.587 178.076 -4.489 RESID 30 (A): CA 52.160 52.160 52.661 -0.501 RESID 30 (A): CB 18.791 18.791 19.379 -0.588 RESID 30 (A): H 7.469 7.469 7.847 -0.378 N HA C CA CB H RESID 3 (T): -2.020 -0.508 1.066 1.478 -1.482 -0.463 RESID 4 (C): -5.205 0.011 -0.361 -2.933 7.517 -1.186 RESID 5 (W): -1.828 -0.258 -2.958 0.904 -0.249 -0.518 RESID 6 (S): -1.806 -0.303 1.636 0.678 0.038 -0.310 RESID 7 (C): -2.496 -0.327 -2.471 -3.199 6.926 -0.509 RESID 8 (L): -2.021 -0.130 -3.624 -0.292 1.054 -0.252 RESID 9 (V): -4.389 -0.012 1.335 -1.246 -0.285 0.026 RESID 10 (C): -0.471 -0.221 -0.212 -4.211 7.007 -0.491 RESID 11 (A): -1.738 -0.135 -3.225 0.366 -0.664 0.324 RESID 12 (A): -2.515 -0.169 -0.816 0.352 -1.439 0.417 RESID 13 (C): -3.246 -0.205 2.491 -4.218 7.078 -0.308 RESID 14 (S): ----- -0.419 ----- -0.510 -0.258 ----- RESID 15 (V): -4.771 -0.215 -1.587 -0.370 0.214 -0.189 RESID 16 (E): -0.184 -0.233 -0.038 -0.175 -4.745 0.326 RESID 17 (L): -5.088 -0.332 ----- 2.528 -0.505 -0.616 RESID 30 (A): -2.825 -0.049 -4.489 -0.501 -0.588 -0.378 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 16 Average Difference: 2.417 +/- 1.905 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 17 Average Difference: 0.212 +/- 0.140 ppm DATA CS_STAT_INFO C RMS: 2.351 ppm Count: 15 Average Difference: 1.086 +/- 2.159 ppm DATA CS_STAT_INFO CA RMS: 1.990 ppm Count: 17 Average Difference: 0.625 +/- 1.947 ppm DATA CS_STAT_INFO CB RMS: 3.709 ppm Count: 17 Average Difference: -1.096 +/- 3.652 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 16 Average Difference: 0.203 +/- 0.496 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 124.616 0.269 RESID 2 (W): HA 4.415 4.415 4.537 -0.122 RESID 2 (W): C 173.011 173.011 176.563 -3.552 RESID 2 (W): CA 59.562 59.562 56.436 3.126 RESID 2 (W): CB 29.040 29.040 29.505 -0.465 RESID 2 (W): H 8.943 8.943 7.716 1.227 RESID 3 (T): N 110.912 110.912 114.860 -3.948 RESID 3 (T): HA 3.862 3.862 4.013 -0.151 RESID 3 (T): C 176.563 176.563 175.025 1.538 RESID 3 (T): CA 63.637 63.637 61.159 2.478 RESID 3 (T): CB 68.670 68.670 69.518 -0.848 RESID 3 (T): H 7.416 7.416 7.962 -0.546 RESID 4 (C): N 117.936 117.936 118.478 -0.542 RESID 4 (C): HA 4.117 4.117 4.273 -0.156 RESID 4 (C): C 176.371 176.371 177.245 -0.874 RESID 4 (C): CA 57.770 57.770 60.866 -3.096 RESID 4 (C): CB 33.484 33.484 26.356 7.128 RESID 4 (C): H 7.753 7.753 8.471 -0.718 RESID 5 (W): N 118.457 118.457 119.046 -0.589 RESID 5 (W): HA 4.240 4.240 4.492 -0.252 RESID 5 (W): C 175.831 175.831 178.156 -2.325 RESID 5 (W): CA 60.127 60.127 58.174 1.953 RESID 5 (W): CB 28.589 28.589 28.395 0.194 RESID 5 (W): H 7.800 7.800 7.913 -0.113 RESID 6 (S): N 114.289 114.289 116.947 -2.658 RESID 6 (S): HA 4.048 4.048 4.251 -0.203 RESID 6 (S): C 177.970 177.970 176.258 1.712 RESID 6 (S): CA 61.815 61.815 60.900 0.915 RESID 6 (S): CB 62.648 62.648 62.512 0.136 RESID 6 (S): H 7.829 7.829 7.258 0.571 RESID 7 (C): N 117.111 117.111 121.003 -3.892 RESID 7 (C): HA 4.022 4.022 4.227 -0.205 RESID 7 (C): C 174.951 174.951 176.385 -1.434 RESID 7 (C): CA 57.336 57.336 60.861 -3.525 RESID 7 (C): CB 32.286 32.286 26.016 6.270 RESID 7 (C): H 7.198 7.198 7.477 -0.279 RESID 8 (L): N 119.586 119.586 122.267 -2.681 RESID 8 (L): HA 4.033 4.033 4.124 -0.091 RESID 8 (L): C 174.628 174.628 178.480 -3.852 RESID 8 (L): CA 57.653 57.653 58.186 -0.533 RESID 8 (L): CB 42.110 42.110 42.053 0.057 RESID 8 (L): H 7.801 7.801 7.753 0.048 RESID 9 (V): N 115.037 115.037 118.692 -3.655 RESID 9 (V): HA 3.769 3.769 3.853 -0.084 RESID 9 (V): C 178.641 178.641 177.572 1.069 RESID 9 (V): CA 64.704 64.704 64.051 0.653 RESID 9 (V): CB 31.587 31.587 30.828 0.760 RESID 9 (V): H 7.743 7.743 7.817 -0.074 RESID 10 (C): N 117.287 117.287 118.459 -1.172 RESID 10 (C): HA 4.039 4.039 4.097 -0.058 RESID 10 (C): C 176.537 176.537 176.088 0.449 RESID 10 (C): CA 56.917 56.917 60.785 -3.868 RESID 10 (C): CB 31.993 31.993 24.951 7.042 RESID 10 (C): H 7.243 7.243 7.631 -0.388 RESID 11 (A): N 120.225 120.225 122.692 -2.467 RESID 11 (A): HA 3.984 3.984 4.110 -0.126 RESID 11 (A): C 174.565 174.565 178.137 -3.572 RESID 11 (A): CA 54.187 54.187 53.854 0.333 RESID 11 (A): CB 17.635 17.635 18.130 -0.495 RESID 11 (A): H 7.878 7.878 7.772 0.106 RESID 12 (A): N 116.658 116.658 120.377 -3.719 RESID 12 (A): HA 4.115 4.115 4.182 -0.067 RESID 12 (A): C 177.085 177.085 177.614 -0.529 RESID 12 (A): CA 53.016 53.016 52.654 0.361 RESID 12 (A): CB 17.868 17.868 19.261 -1.393 RESID 12 (A): H 7.761 7.761 7.588 0.173 RESID 13 (C): N 116.103 116.103 119.481 -3.378 RESID 13 (C): HA 4.213 4.213 4.381 -0.168 RESID 13 (C): C 177.660 177.660 174.853 2.807 RESID 13 (C): CA 55.902 55.902 59.952 -4.050 RESID 13 (C): CB 32.403 32.403 24.580 7.823 RESID 13 (C): H 7.216 7.216 7.693 -0.477 RESID 14 (S): HA 4.082 4.082 4.508 -0.426 RESID 14 (S): CA 58.706 58.706 59.929 -1.223 RESID 14 (S): CB 63.625 63.625 63.748 -0.123 RESID 15 (V): N 116.083 116.083 120.146 -4.063 RESID 15 (V): HA 4.002 4.002 3.975 0.027 RESID 15 (V): C 174.575 174.575 175.022 -0.447 RESID 15 (V): CA 63.652 63.652 63.165 0.487 RESID 15 (V): CB 32.404 32.404 32.360 0.044 RESID 15 (V): H 7.892 7.892 8.145 -0.253 RESID 16 (E): N 118.503 118.503 117.776 0.727 RESID 16 (E): HA 4.292 4.292 4.488 -0.196 RESID 16 (E): C 175.097 175.097 175.619 -0.522 RESID 16 (E): CA 55.540 55.540 55.601 -0.061 RESID 16 (E): CB 27.546 27.546 32.519 -4.973 RESID 16 (E): H 7.943 7.943 7.768 0.175 RESID 17 (L): N 117.302 117.302 123.403 -6.101 RESID 17 (L): HA 4.071 4.071 4.146 -0.075 RESID 17 (L): CA 57.730 57.730 56.264 1.466 RESID 17 (L): CB 42.156 42.156 42.314 -0.158 RESID 17 (L): H 7.757 7.757 8.714 -0.957 RESID 30 (A): N 122.010 122.010 125.255 -3.245 RESID 30 (A): HA 4.246 4.246 4.370 -0.124 RESID 30 (A): C 173.587 173.587 178.106 -4.519 RESID 30 (A): CA 52.160 52.160 52.753 -0.593 RESID 30 (A): CB 18.791 18.791 19.560 -0.769 RESID 30 (A): H 7.469 7.469 8.100 -0.631 N HA C CA CB H RESID 3 (T): -3.948 -0.151 1.538 2.478 -0.848 -0.546 RESID 4 (C): -0.542 -0.156 -0.874 -3.096 7.128 -0.718 RESID 5 (W): -0.589 -0.252 -2.325 1.953 0.194 -0.113 RESID 6 (S): -2.658 -0.203 1.712 0.915 0.136 0.571 RESID 7 (C): -3.892 -0.205 -1.434 -3.525 6.270 -0.279 RESID 8 (L): -2.681 -0.091 -3.852 -0.533 0.057 0.048 RESID 9 (V): -3.655 -0.084 1.069 0.653 0.760 -0.074 RESID 10 (C): -1.172 -0.058 0.449 -3.868 7.042 -0.388 RESID 11 (A): -2.467 -0.126 -3.572 0.333 -0.495 0.106 RESID 12 (A): -3.719 -0.067 -0.529 0.361 -1.393 0.173 RESID 13 (C): -3.378 -0.168 2.807 -4.050 7.823 -0.477 RESID 14 (S): ----- -0.426 ----- -1.223 -0.123 ----- RESID 15 (V): -4.063 0.027 -0.447 0.487 0.044 -0.253 RESID 16 (E): 0.727 -0.196 -0.522 -0.061 -4.973 0.175 RESID 17 (L): -6.101 -0.075 ----- 1.466 -0.158 -0.957 RESID 30 (A): -3.245 -0.124 -4.519 -0.593 -0.769 -0.631 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 16 Average Difference: 2.570 +/- 1.842 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 17 Average Difference: 0.146 +/- 0.099 ppm DATA CS_STAT_INFO C RMS: 2.368 ppm Count: 15 Average Difference: 0.937 +/- 2.252 ppm DATA CS_STAT_INFO CA RMS: 2.157 ppm Count: 17 Average Difference: 0.304 +/- 2.202 ppm DATA CS_STAT_INFO CB RMS: 3.679 ppm Count: 17 Average Difference: -1.190 +/- 3.588 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 16 Average Difference: 0.133 +/- 0.535 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.885 124.885 120.488 4.397 RESID 2 (W): HA 4.415 4.415 4.977 -0.562 RESID 2 (W): C 173.011 173.011 175.253 -2.242 RESID 2 (W): CA 59.562 59.562 57.123 2.438 RESID 2 (W): CB 29.040 29.040 29.800 -0.760 RESID 2 (W): H 8.943 8.943 8.214 0.729 RESID 3 (T): N 110.912 110.912 115.631 -4.719 RESID 3 (T): HA 3.862 3.862 4.680 -0.818 RESID 3 (T): C 176.563 176.563 174.786 1.777 RESID 3 (T): CA 63.637 63.637 61.813 1.824 RESID 3 (T): CB 68.670 68.670 69.975 -1.305 RESID 3 (T): H 7.416 7.416 8.418 -1.002 RESID 4 (C): N 117.936 117.936 122.235 -4.299 RESID 4 (C): HA 4.117 4.117 4.372 -0.255 RESID 4 (C): C 176.371 176.371 176.338 0.033 RESID 4 (C): CA 57.770 57.770 60.560 -2.790 RESID 4 (C): CB 33.484 33.484 26.564 6.920 RESID 4 (C): H 7.753 7.753 9.063 -1.310 RESID 5 (W): N 118.457 118.457 120.336 -1.879 RESID 5 (W): HA 4.240 4.240 4.438 -0.198 RESID 5 (W): C 175.831 175.831 178.310 -2.479 RESID 5 (W): CA 60.127 60.127 59.335 0.792 RESID 5 (W): CB 28.589 28.589 29.351 -0.761 RESID 5 (W): H 7.800 7.800 8.057 -0.257 RESID 6 (S): N 114.289 114.289 115.671 -1.382 RESID 6 (S): HA 4.048 4.048 4.300 -0.252 RESID 6 (S): C 177.970 177.970 176.495 1.475 RESID 6 (S): CA 61.815 61.815 60.908 0.907 RESID 6 (S): CB 62.648 62.648 62.702 -0.054 RESID 6 (S): H 7.829 7.829 8.106 -0.277 RESID 7 (C): N 117.111 117.111 121.378 -4.267 RESID 7 (C): HA 4.022 4.022 4.401 -0.379 RESID 7 (C): C 174.951 174.951 177.139 -2.188 RESID 7 (C): CA 57.336 57.336 61.333 -3.997 RESID 7 (C): CB 32.286 32.286 25.844 6.442 RESID 7 (C): H 7.198 7.198 7.689 -0.491 RESID 8 (L): N 119.586 119.586 121.798 -2.212 RESID 8 (L): HA 4.033 4.033 4.143 -0.110 RESID 8 (L): C 174.628 174.628 178.230 -3.602 RESID 8 (L): CA 57.653 57.653 58.064 -0.411 RESID 8 (L): CB 42.110 42.110 41.061 1.049 RESID 8 (L): H 7.801 7.801 8.084 -0.283 RESID 9 (V): N 115.037 115.037 118.826 -3.789 RESID 9 (V): HA 3.769 3.769 3.763 0.006 RESID 9 (V): C 178.641 178.641 177.443 1.198 RESID 9 (V): CA 64.704 64.704 65.239 -0.535 RESID 9 (V): CB 31.587 31.587 31.284 0.303 RESID 9 (V): H 7.743 7.743 7.723 0.020 RESID 10 (C): N 117.287 117.287 118.427 -1.140 RESID 10 (C): HA 4.039 4.039 4.223 -0.184 RESID 10 (C): C 176.537 176.537 176.376 0.161 RESID 10 (C): CA 56.917 56.917 60.679 -3.762 RESID 10 (C): CB 31.993 31.993 25.081 6.912 RESID 10 (C): H 7.243 7.243 7.852 -0.609 RESID 11 (A): N 120.225 120.225 121.573 -1.348 RESID 11 (A): HA 3.984 3.984 4.132 -0.148 RESID 11 (A): C 174.565 174.565 177.740 -3.175 RESID 11 (A): CA 54.187 54.187 53.412 0.775 RESID 11 (A): CB 17.635 17.635 18.496 -0.861 RESID 11 (A): H 7.878 7.878 7.554 0.324 RESID 12 (A): N 116.658 116.658 119.031 -2.373 RESID 12 (A): HA 4.115 4.115 4.275 -0.160 RESID 12 (A): C 177.085 177.085 178.131 -1.046 RESID 12 (A): CA 53.016 53.016 52.553 0.463 RESID 12 (A): CB 17.868 17.868 19.174 -1.306 RESID 12 (A): H 7.761 7.761 7.327 0.434 RESID 13 (C): N 116.103 116.103 120.482 -4.379 RESID 13 (C): HA 4.213 4.213 4.454 -0.241 RESID 13 (C): C 177.660 177.660 175.456 2.204 RESID 13 (C): CA 55.902 55.902 59.657 -3.756 RESID 13 (C): CB 32.403 32.403 24.958 7.445 RESID 13 (C): H 7.216 7.216 7.647 -0.431 RESID 14 (S): HA 4.082 4.082 4.506 -0.424 RESID 14 (S): CA 58.706 58.706 59.712 -1.006 RESID 14 (S): CB 63.625 63.625 63.794 -0.169 RESID 15 (V): N 116.083 116.083 120.790 -4.707 RESID 15 (V): HA 4.002 4.002 4.080 -0.078 RESID 15 (V): C 174.575 174.575 175.648 -1.073 RESID 15 (V): CA 63.652 63.652 63.207 0.445 RESID 15 (V): CB 32.404 32.404 32.401 0.003 RESID 15 (V): H 7.892 7.892 8.165 -0.273 RESID 16 (E): N 118.503 118.503 119.342 -0.839 RESID 16 (E): HA 4.292 4.292 4.503 -0.211 RESID 16 (E): C 175.097 175.097 175.911 -0.814 RESID 16 (E): CA 55.540 55.540 55.501 0.039 RESID 16 (E): CB 27.546 27.546 31.837 -4.291 RESID 16 (E): H 7.943 7.943 7.789 0.154 RESID 17 (L): N 117.302 117.302 124.870 -7.568 RESID 17 (L): HA 4.071 4.071 4.152 -0.081 RESID 17 (L): CA 57.730 57.730 55.787 1.943 RESID 17 (L): CB 42.156 42.156 42.206 -0.050 RESID 17 (L): H 7.757 7.757 8.809 -1.052 RESID 30 (A): N 122.010 122.010 124.231 -2.221 RESID 30 (A): HA 4.246 4.246 4.348 -0.102 RESID 30 (A): C 173.587 173.587 177.309 -3.722 RESID 30 (A): CA 52.160 52.160 52.935 -0.775 RESID 30 (A): CB 18.791 18.791 19.635 -0.844 RESID 30 (A): H 7.469 7.469 7.913 -0.444 N HA C CA CB H RESID 3 (T): -4.719 -0.818 1.777 1.824 -1.305 -1.002 RESID 4 (C): -4.299 -0.255 0.033 -2.790 6.920 -1.310 RESID 5 (W): -1.879 -0.198 -2.479 0.792 -0.761 -0.257 RESID 6 (S): -1.382 -0.252 1.475 0.907 -0.054 -0.277 RESID 7 (C): -4.267 -0.379 -2.188 -3.997 6.442 -0.491 RESID 8 (L): -2.212 -0.110 -3.602 -0.411 1.049 -0.283 RESID 9 (V): -3.789 0.006 1.198 -0.535 0.303 0.020 RESID 10 (C): -1.140 -0.184 0.161 -3.762 6.912 -0.609 RESID 11 (A): -1.348 -0.148 -3.175 0.775 -0.861 0.324 RESID 12 (A): -2.373 -0.160 -1.046 0.463 -1.306 0.434 RESID 13 (C): -4.379 -0.241 2.204 -3.756 7.445 -0.431 RESID 14 (S): ----- -0.424 ----- -1.006 -0.169 ----- RESID 15 (V): -4.707 -0.078 -1.073 0.445 0.003 -0.273 RESID 16 (E): -0.839 -0.211 -0.814 0.039 -4.291 0.154 RESID 17 (L): -7.568 -0.081 ----- 1.943 -0.050 -1.052 RESID 30 (A): -2.221 -0.102 -3.722 -0.775 -0.844 -0.444 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 16 Average Difference: 2.670 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 17 Average Difference: 0.247 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 2.120 ppm Count: 15 Average Difference: 0.900 +/- 1.987 ppm DATA CS_STAT_INFO CA RMS: 2.023 ppm Count: 17 Average Difference: 0.436 +/- 2.037 ppm DATA CS_STAT_INFO CB RMS: 3.583 ppm Count: 17 Average Difference: -1.098 +/- 3.515 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 16 Average Difference: 0.298 +/- 0.551 ppm