For BMRB entry 25704: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 122.598 -13.698 RESID 2 (F): HA 3.770 3.770 5.412 -1.642 RESID 2 (F): C 170.630 170.630 174.903 -4.273 RESID 2 (F): CA 56.730 56.730 57.018 -0.288 RESID 2 (F): CB 33.800 33.800 41.526 -7.726 RESID 2 (F): H 8.550 8.550 8.648 -0.098 RESID 3 (G): N 103.960 103.960 113.723 -9.763 RESID 3 (G): C 167.560 167.560 172.406 -4.846 RESID 3 (G): CA 43.630 43.630 45.267 -1.637 RESID 3 (G): H 7.740 7.740 7.872 -0.132 RESID 4 (S): N 112.710 112.710 115.198 -2.488 RESID 4 (S): HA 4.410 4.410 4.575 -0.165 RESID 4 (S): C 169.300 169.300 173.559 -4.259 RESID 4 (S): CA 55.710 55.710 58.317 -2.607 RESID 4 (S): CB 62.800 62.800 62.855 -0.055 RESID 4 (S): H 7.410 7.410 8.811 -1.401 RESID 5 (K): N 121.230 121.230 123.388 -2.158 RESID 5 (K): HA 4.910 4.910 4.688 0.222 RESID 5 (K): C 171.240 171.240 174.028 -2.788 RESID 5 (K): CA 49.500 49.500 53.739 -4.239 RESID 5 (K): CB 32.550 32.550 34.701 -2.151 RESID 5 (K): H 8.720 8.720 7.605 1.115 RESID 6 (P): HA 4.170 4.170 4.469 -0.299 RESID 6 (P): C 171.660 171.660 176.612 -4.952 RESID 6 (P): CA 57.770 57.770 62.475 -4.705 RESID 6 (P): CB 29.030 29.030 32.050 -3.020 RESID 7 (L): N 118.170 118.170 118.385 -0.215 RESID 7 (L): HA 4.550 4.550 4.511 0.039 RESID 7 (L): C 170.700 170.700 177.642 -6.942 RESID 7 (L): CA 53.650 53.650 55.982 -2.332 RESID 7 (L): CB 43.770 43.770 41.858 1.911 RESID 7 (L): H 6.700 6.700 8.327 -1.627 RESID 8 (D): N 117.880 117.880 120.949 -3.069 RESID 8 (D): HA 4.620 4.620 4.901 -0.281 RESID 8 (D): C 170.810 170.810 176.285 -5.475 RESID 8 (D): CA 49.060 49.060 53.208 -4.148 RESID 8 (D): CB 36.120 36.120 43.350 -7.230 RESID 8 (D): H 8.960 8.960 8.087 0.873 RESID 9 (S): N 111.550 111.550 117.359 -5.809 RESID 9 (S): HA 3.760 3.760 4.407 -0.647 RESID 9 (S): C 168.880 168.880 174.740 -5.860 RESID 9 (S): CA 59.940 59.940 60.386 -0.446 RESID 9 (S): CB 60.530 60.530 63.564 -3.034 RESID 9 (S): H 8.340 8.340 8.611 -0.271 RESID 10 (F): N 112.500 112.500 120.856 -8.356 RESID 10 (F): HA 4.510 4.510 4.814 -0.304 RESID 10 (F): C 170.450 170.450 175.008 -4.558 RESID 10 (F): CA 53.480 53.480 57.194 -3.715 RESID 10 (F): CB 38.210 38.210 39.094 -0.884 RESID 10 (F): H 8.870 8.870 7.969 0.901 RESID 11 (G): N 104.020 104.020 110.172 -6.152 RESID 11 (G): C 168.060 168.060 172.773 -4.713 RESID 11 (G): CA 42.410 42.410 45.375 -2.965 RESID 11 (G): H 7.240 7.240 8.119 -0.879 RESID 12 (L): N 124.050 124.050 122.632 1.418 RESID 12 (L): HA 3.860 3.860 4.707 -0.847 RESID 12 (L): C 171.980 171.980 175.734 -3.754 RESID 12 (L): CA 52.400 52.400 53.338 -0.938 RESID 12 (L): CB 36.930 36.930 44.691 -7.761 RESID 12 (L): H 8.660 8.660 7.836 0.824 RESID 13 (N): N 118.620 118.620 121.435 -2.815 RESID 13 (N): HA 5.070 5.070 4.896 0.174 RESID 13 (N): C 172.810 172.810 175.184 -2.374 RESID 13 (N): CA 49.660 49.660 53.567 -3.907 RESID 13 (N): CB 40.780 40.780 40.796 -0.016 RESID 13 (N): H 9.640 9.640 8.515 1.125 RESID 14 (F): N 117.930 117.930 118.360 -0.430 RESID 14 (F): HA 4.730 4.730 4.723 0.007 RESID 14 (F): C 167.230 167.230 175.303 -8.073 RESID 14 (F): CA 54.920 54.920 57.649 -2.729 RESID 14 (F): CB 35.830 35.830 39.723 -3.893 RESID 14 (F): H 6.860 6.860 8.365 -1.505 N HA C CA CB H RESID 3 (G): -9.763 ----- -4.846 -1.637 ----- -0.132 RESID 4 (S): -2.488 -0.165 -4.259 -2.607 -0.055 -1.401 RESID 5 (K): -2.158 0.222 -2.788 -4.239 -2.151 1.115 RESID 6 (P): ----- -0.299 -4.952 -4.705 -3.020 ----- RESID 7 (L): -0.215 0.039 -6.942 -2.332 1.911 -1.627 RESID 8 (D): -3.069 -0.281 -5.475 -4.148 -7.230 0.873 RESID 9 (S): -5.809 -0.647 -5.860 -0.446 -3.034 -0.271 RESID 10 (F): -8.356 -0.304 -4.558 -3.715 -0.884 0.901 RESID 11 (G): -6.152 ----- -4.713 -2.965 ----- -0.879 RESID 12 (L): 1.418 -0.847 -3.754 -0.938 -7.761 0.824 RESID 13 (N): -2.815 0.174 -2.374 -3.907 -0.016 1.125 RESID 14 (F): -0.430 0.007 -8.073 -2.729 -3.893 -1.505 DATA CS_STAT_INFO N RMS: 6.156 ppm Count: 12 Average Difference: 4.461 +/- 4.431 ppm DATA CS_STAT_INFO HA RMS: 0.597 ppm Count: 15 Average Difference: 0.264 +/- 0.554 ppm DATA CS_STAT_INFO C RMS: 5.058 ppm Count: 13 Average Difference: 4.836 +/- 1.543 ppm DATA CS_STAT_INFO CA RMS: 3.022 ppm Count: 13 Average Difference: 2.666 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 4.418 ppm Count: 11 Average Difference: 3.078 +/- 3.325 ppm DATA CS_STAT_INFO HN RMS: 1.021 ppm Count: 12 Average Difference: 0.090 +/- 1.062 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 120.758 -11.858 RESID 2 (F): HA 3.770 3.770 4.842 -1.072 RESID 2 (F): C 170.630 170.630 173.751 -3.121 RESID 2 (F): CA 56.730 56.730 57.846 -1.116 RESID 2 (F): CB 33.800 33.800 42.193 -8.393 RESID 2 (F): H 8.550 8.550 8.123 0.427 RESID 3 (G): N 103.960 103.960 111.188 -7.228 RESID 3 (G): C 167.560 167.560 172.951 -5.391 RESID 3 (G): CA 43.630 43.630 45.071 -1.441 RESID 3 (G): H 7.740 7.740 7.268 0.472 RESID 4 (S): N 112.710 112.710 114.482 -1.772 RESID 4 (S): HA 4.410 4.410 4.626 -0.216 RESID 4 (S): C 169.300 169.300 174.374 -5.074 RESID 4 (S): CA 55.710 55.710 58.025 -2.314 RESID 4 (S): CB 62.800 62.800 64.392 -1.592 RESID 4 (S): H 7.410 7.410 8.503 -1.093 RESID 5 (K): N 121.230 121.230 123.729 -2.499 RESID 5 (K): HA 4.910 4.910 4.829 0.081 RESID 5 (K): C 171.240 171.240 174.596 -3.356 RESID 5 (K): CA 49.500 49.500 52.956 -3.456 RESID 5 (K): CB 32.550 32.550 33.035 -0.485 RESID 5 (K): H 8.720 8.720 7.790 0.930 RESID 6 (P): HA 4.170 4.170 4.389 -0.219 RESID 6 (P): C 171.660 171.660 176.897 -5.237 RESID 6 (P): CA 57.770 57.770 62.485 -4.715 RESID 6 (P): CB 29.030 29.030 32.138 -3.107 RESID 7 (L): N 118.170 118.170 118.775 -0.605 RESID 7 (L): HA 4.550 4.550 4.272 0.278 RESID 7 (L): C 170.700 170.700 177.525 -6.825 RESID 7 (L): CA 53.650 53.650 55.404 -1.754 RESID 7 (L): CB 43.770 43.770 41.645 2.125 RESID 7 (L): H 6.700 6.700 8.344 -1.644 RESID 8 (D): N 117.880 117.880 123.665 -5.785 RESID 8 (D): HA 4.620 4.620 4.833 -0.213 RESID 8 (D): C 170.810 170.810 176.409 -5.599 RESID 8 (D): CA 49.060 49.060 52.555 -3.495 RESID 8 (D): CB 36.120 36.120 43.853 -7.733 RESID 8 (D): H 8.960 8.960 8.315 0.645 RESID 9 (S): N 111.550 111.550 116.701 -5.151 RESID 9 (S): HA 3.760 3.760 4.351 -0.591 RESID 9 (S): C 168.880 168.880 174.378 -5.498 RESID 9 (S): CA 59.940 59.940 60.502 -0.562 RESID 9 (S): CB 60.530 60.530 63.587 -3.057 RESID 9 (S): H 8.340 8.340 8.825 -0.485 RESID 10 (F): N 112.500 112.500 121.694 -9.194 RESID 10 (F): HA 4.510 4.510 4.614 -0.104 RESID 10 (F): C 170.450 170.450 174.895 -4.445 RESID 10 (F): CA 53.480 53.480 57.276 -3.796 RESID 10 (F): CB 38.210 38.210 39.916 -1.706 RESID 10 (F): H 8.870 8.870 8.070 0.800 RESID 11 (G): N 104.020 104.020 113.757 -9.737 RESID 11 (G): C 168.060 168.060 173.113 -5.053 RESID 11 (G): CA 42.410 42.410 45.415 -3.005 RESID 11 (G): H 7.240 7.240 8.046 -0.806 RESID 12 (L): N 124.050 124.050 122.403 1.647 RESID 12 (L): HA 3.860 3.860 4.487 -0.627 RESID 12 (L): C 171.980 171.980 174.831 -2.851 RESID 12 (L): CA 52.400 52.400 53.237 -0.837 RESID 12 (L): CB 36.930 36.930 45.411 -8.481 RESID 12 (L): H 8.660 8.660 7.893 0.767 RESID 13 (N): N 118.620 118.620 117.871 0.749 RESID 13 (N): HA 5.070 5.070 4.932 0.138 RESID 13 (N): C 172.810 172.810 175.326 -2.516 RESID 13 (N): CA 49.660 49.660 51.539 -1.879 RESID 13 (N): CB 40.780 40.780 40.643 0.137 RESID 13 (N): H 9.640 9.640 8.082 1.558 RESID 14 (F): N 117.930 117.930 119.179 -1.249 RESID 14 (F): HA 4.730 4.730 4.587 0.143 RESID 14 (F): C 167.230 167.230 174.571 -7.341 RESID 14 (F): CA 54.920 54.920 57.918 -2.998 RESID 14 (F): CB 35.830 35.830 39.678 -3.849 RESID 14 (F): H 6.860 6.860 7.976 -1.116 N HA C CA CB H RESID 3 (G): -7.228 ----- -5.391 -1.441 ----- 0.472 RESID 4 (S): -1.772 -0.216 -5.074 -2.314 -1.592 -1.093 RESID 5 (K): -2.499 0.081 -3.356 -3.456 -0.485 0.930 RESID 6 (P): ----- -0.219 -5.237 -4.715 -3.107 ----- RESID 7 (L): -0.605 0.278 -6.825 -1.754 2.125 -1.644 RESID 8 (D): -5.785 -0.213 -5.599 -3.495 -7.733 0.645 RESID 9 (S): -5.151 -0.591 -5.498 -0.562 -3.057 -0.485 RESID 10 (F): -9.194 -0.104 -4.445 -3.796 -1.706 0.800 RESID 11 (G): -9.737 ----- -5.053 -3.005 ----- -0.806 RESID 12 (L): 1.647 -0.627 -2.851 -0.837 -8.481 0.767 RESID 13 (N): 0.749 0.138 -2.516 -1.879 0.137 1.558 RESID 14 (F): -1.249 0.143 -7.341 -2.998 -3.849 -1.116 DATA CS_STAT_INFO N RMS: 6.102 ppm Count: 12 Average Difference: 4.390 +/- 4.426 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 15 Average Difference: 0.142 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 5.000 ppm Count: 13 Average Difference: 4.793 +/- 1.483 ppm DATA CS_STAT_INFO CA RMS: 2.705 ppm Count: 13 Average Difference: 2.413 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 4.731 ppm Count: 11 Average Difference: 3.286 +/- 3.570 ppm DATA CS_STAT_INFO HN RMS: 0.973 ppm Count: 12 Average Difference: -0.038 +/- 1.016 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.770 -12.870 RESID 2 (F): HA 3.770 3.770 5.307 -1.537 RESID 2 (F): C 170.630 170.630 174.369 -3.739 RESID 2 (F): CA 56.730 56.730 57.189 -0.459 RESID 2 (F): CB 33.800 33.800 41.446 -7.646 RESID 2 (F): H 8.550 8.550 8.727 -0.177 RESID 3 (G): N 103.960 103.960 112.080 -8.120 RESID 3 (G): C 167.560 167.560 172.071 -4.511 RESID 3 (G): CA 43.630 43.630 44.988 -1.358 RESID 3 (G): H 7.740 7.740 7.674 0.066 RESID 4 (S): N 112.710 112.710 115.382 -2.672 RESID 4 (S): HA 4.410 4.410 4.584 -0.174 RESID 4 (S): C 169.300 169.300 173.563 -4.263 RESID 4 (S): CA 55.710 55.710 58.314 -2.604 RESID 4 (S): CB 62.800 62.800 63.647 -0.847 RESID 4 (S): H 7.410 7.410 8.508 -1.098 RESID 5 (K): N 121.230 121.230 124.249 -3.019 RESID 5 (K): HA 4.910 4.910 4.489 0.421 RESID 5 (K): C 171.240 171.240 173.653 -2.413 RESID 5 (K): CA 49.500 49.500 54.104 -4.604 RESID 5 (K): CB 32.550 32.550 34.041 -1.491 RESID 5 (K): H 8.720 8.720 8.037 0.683 RESID 6 (P): HA 4.170 4.170 4.440 -0.270 RESID 6 (P): C 171.660 171.660 176.580 -4.920 RESID 6 (P): CA 57.770 57.770 62.430 -4.660 RESID 6 (P): CB 29.030 29.030 32.195 -3.165 RESID 7 (L): N 118.170 118.170 118.293 -0.123 RESID 7 (L): HA 4.550 4.550 4.213 0.337 RESID 7 (L): C 170.700 170.700 177.549 -6.849 RESID 7 (L): CA 53.650 53.650 55.789 -2.139 RESID 7 (L): CB 43.770 43.770 41.882 1.888 RESID 7 (L): H 6.700 6.700 8.323 -1.623 RESID 8 (D): N 117.880 117.880 122.730 -4.850 RESID 8 (D): HA 4.620 4.620 4.842 -0.222 RESID 8 (D): C 170.810 170.810 176.559 -5.749 RESID 8 (D): CA 49.060 49.060 52.697 -3.637 RESID 8 (D): CB 36.120 36.120 42.623 -6.503 RESID 8 (D): H 8.960 8.960 8.289 0.671 RESID 9 (S): N 111.550 111.550 114.631 -3.081 RESID 9 (S): HA 3.760 3.760 4.384 -0.624 RESID 9 (S): C 168.880 168.880 174.608 -5.728 RESID 9 (S): CA 59.940 59.940 60.213 -0.273 RESID 9 (S): CB 60.530 60.530 63.827 -3.297 RESID 9 (S): H 8.340 8.340 8.354 -0.014 RESID 10 (F): N 112.500 112.500 120.908 -8.408 RESID 10 (F): HA 4.510 4.510 4.671 -0.161 RESID 10 (F): C 170.450 170.450 174.651 -4.201 RESID 10 (F): CA 53.480 53.480 57.907 -4.427 RESID 10 (F): CB 38.210 38.210 40.596 -2.386 RESID 10 (F): H 8.870 8.870 7.718 1.152 RESID 11 (G): N 104.020 104.020 114.159 -10.139 RESID 11 (G): C 168.060 168.060 172.544 -4.484 RESID 11 (G): CA 42.410 42.410 44.561 -2.151 RESID 11 (G): H 7.240 7.240 7.754 -0.514 RESID 12 (L): N 124.050 124.050 121.219 2.831 RESID 12 (L): HA 3.860 3.860 4.529 -0.669 RESID 12 (L): C 171.980 171.980 176.452 -4.472 RESID 12 (L): CA 52.400 52.400 53.156 -0.756 RESID 12 (L): CB 36.930 36.930 44.146 -7.216 RESID 12 (L): H 8.660 8.660 8.198 0.462 RESID 13 (N): N 118.620 118.620 120.302 -1.682 RESID 13 (N): HA 5.070 5.070 4.801 0.269 RESID 13 (N): C 172.810 172.810 175.508 -2.698 RESID 13 (N): CA 49.660 49.660 53.224 -3.564 RESID 13 (N): CB 40.780 40.780 40.021 0.759 RESID 13 (N): H 9.640 9.640 8.527 1.113 RESID 14 (F): N 117.930 117.930 121.073 -3.143 RESID 14 (F): HA 4.730 4.730 4.742 -0.012 RESID 14 (F): C 167.230 167.230 174.659 -7.429 RESID 14 (F): CA 54.920 54.920 58.139 -3.219 RESID 14 (F): CB 35.830 35.830 39.578 -3.748 RESID 14 (F): H 6.860 6.860 8.403 -1.543 N HA C CA CB H RESID 3 (G): -8.120 ----- -4.511 -1.358 ----- 0.066 RESID 4 (S): -2.672 -0.174 -4.263 -2.604 -0.847 -1.098 RESID 5 (K): -3.019 0.421 -2.413 -4.604 -1.491 0.683 RESID 6 (P): ----- -0.270 -4.920 -4.660 -3.165 ----- RESID 7 (L): -0.123 0.337 -6.849 -2.139 1.888 -1.623 RESID 8 (D): -4.850 -0.222 -5.749 -3.637 -6.503 0.671 RESID 9 (S): -3.081 -0.624 -5.728 -0.273 -3.297 -0.014 RESID 10 (F): -8.408 -0.161 -4.201 -4.427 -2.386 1.152 RESID 11 (G): -10.139 ----- -4.484 -2.151 ----- -0.514 RESID 12 (L): 2.831 -0.669 -4.472 -0.756 -7.216 0.462 RESID 13 (N): -1.682 0.269 -2.698 -3.564 0.759 1.113 RESID 14 (F): -3.143 -0.012 -7.429 -3.219 -3.748 -1.543 DATA CS_STAT_INFO N RMS: 6.292 ppm Count: 12 Average Difference: 4.606 +/- 4.477 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 15 Average Difference: 0.176 +/- 0.569 ppm DATA CS_STAT_INFO C RMS: 4.927 ppm Count: 13 Average Difference: 4.727 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 3.006 ppm Count: 13 Average Difference: 2.604 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 4.270 ppm Count: 11 Average Difference: 3.059 +/- 3.124 ppm DATA CS_STAT_INFO HN RMS: 0.923 ppm Count: 12 Average Difference: 0.069 +/- 0.961 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 123.586 -14.686 RESID 2 (F): HA 3.770 3.770 5.223 -1.453 RESID 2 (F): C 170.630 170.630 174.796 -4.166 RESID 2 (F): CA 56.730 56.730 57.137 -0.407 RESID 2 (F): CB 33.800 33.800 41.168 -7.368 RESID 2 (F): H 8.550 8.550 8.606 -0.056 RESID 3 (G): N 103.960 103.960 114.427 -10.467 RESID 3 (G): C 167.560 167.560 172.393 -4.833 RESID 3 (G): CA 43.630 43.630 44.600 -0.970 RESID 3 (G): H 7.740 7.740 7.698 0.042 RESID 4 (S): N 112.710 112.710 115.027 -2.317 RESID 4 (S): HA 4.410 4.410 4.606 -0.196 RESID 4 (S): C 169.300 169.300 173.876 -4.576 RESID 4 (S): CA 55.710 55.710 58.182 -2.472 RESID 4 (S): CB 62.800 62.800 62.789 0.011 RESID 4 (S): H 7.410 7.410 8.517 -1.107 RESID 5 (K): N 121.230 121.230 123.881 -2.651 RESID 5 (K): HA 4.910 4.910 4.520 0.390 RESID 5 (K): C 171.240 171.240 173.926 -2.686 RESID 5 (K): CA 49.500 49.500 54.307 -4.807 RESID 5 (K): CB 32.550 32.550 34.236 -1.686 RESID 5 (K): H 8.720 8.720 7.778 0.942 RESID 6 (P): HA 4.170 4.170 4.451 -0.281 RESID 6 (P): C 171.660 171.660 176.723 -5.063 RESID 6 (P): CA 57.770 57.770 62.500 -4.730 RESID 6 (P): CB 29.030 29.030 32.046 -3.016 RESID 7 (L): N 118.170 118.170 118.439 -0.269 RESID 7 (L): HA 4.550 4.550 4.465 0.085 RESID 7 (L): C 170.700 170.700 177.658 -6.958 RESID 7 (L): CA 53.650 53.650 55.976 -2.326 RESID 7 (L): CB 43.770 43.770 41.734 2.036 RESID 7 (L): H 6.700 6.700 8.339 -1.639 RESID 8 (D): N 117.880 117.880 121.926 -4.046 RESID 8 (D): HA 4.620 4.620 4.867 -0.247 RESID 8 (D): C 170.810 170.810 176.072 -5.262 RESID 8 (D): CA 49.060 49.060 53.361 -4.301 RESID 8 (D): CB 36.120 36.120 43.197 -7.077 RESID 8 (D): H 8.960 8.960 8.101 0.859 RESID 9 (S): N 111.550 111.550 116.596 -5.046 RESID 9 (S): HA 3.760 3.760 4.387 -0.627 RESID 9 (S): C 168.880 168.880 174.921 -6.041 RESID 9 (S): CA 59.940 59.940 60.487 -0.548 RESID 9 (S): CB 60.530 60.530 63.453 -2.923 RESID 9 (S): H 8.340 8.340 8.542 -0.202 RESID 10 (F): N 112.500 112.500 120.613 -8.113 RESID 10 (F): HA 4.510 4.510 4.780 -0.270 RESID 10 (F): C 170.450 170.450 174.945 -4.495 RESID 10 (F): CA 53.480 53.480 57.337 -3.857 RESID 10 (F): CB 38.210 38.210 39.341 -1.131 RESID 10 (F): H 8.870 8.870 8.055 0.815 RESID 11 (G): N 104.020 104.020 110.362 -6.342 RESID 11 (G): C 168.060 168.060 172.951 -4.891 RESID 11 (G): CA 42.410 42.410 45.341 -2.931 RESID 11 (G): H 7.240 7.240 8.053 -0.813 RESID 12 (L): N 124.050 124.050 122.388 1.662 RESID 12 (L): HA 3.860 3.860 4.714 -0.854 RESID 12 (L): C 171.980 171.980 175.559 -3.579 RESID 12 (L): CA 52.400 52.400 53.247 -0.847 RESID 12 (L): CB 36.930 36.930 45.441 -8.511 RESID 12 (L): H 8.660 8.660 7.776 0.884 RESID 13 (N): N 118.620 118.620 121.421 -2.801 RESID 13 (N): HA 5.070 5.070 4.832 0.238 RESID 13 (N): C 172.810 172.810 174.620 -1.810 RESID 13 (N): CA 49.660 49.660 53.622 -3.962 RESID 13 (N): CB 40.780 40.780 40.300 0.480 RESID 13 (N): H 9.640 9.640 8.589 1.051 RESID 14 (F): N 117.930 117.930 120.672 -2.742 RESID 14 (F): HA 4.730 4.730 4.743 -0.013 RESID 14 (F): C 167.230 167.230 173.642 -6.412 RESID 14 (F): CA 54.920 54.920 57.181 -2.261 RESID 14 (F): CB 35.830 35.830 39.983 -4.154 RESID 14 (F): H 6.860 6.860 8.265 -1.405 N HA C CA CB H RESID 3 (G): -10.467 ----- -4.833 -0.970 ----- 0.042 RESID 4 (S): -2.317 -0.196 -4.576 -2.472 0.011 -1.107 RESID 5 (K): -2.651 0.390 -2.686 -4.807 -1.686 0.942 RESID 6 (P): ----- -0.281 -5.063 -4.730 -3.016 ----- RESID 7 (L): -0.269 0.085 -6.958 -2.326 2.036 -1.639 RESID 8 (D): -4.046 -0.247 -5.262 -4.301 -7.077 0.859 RESID 9 (S): -5.046 -0.627 -6.041 -0.548 -2.923 -0.202 RESID 10 (F): -8.113 -0.270 -4.495 -3.857 -1.131 0.815 RESID 11 (G): -6.342 ----- -4.891 -2.931 ----- -0.813 RESID 12 (L): 1.662 -0.854 -3.579 -0.847 -8.511 0.884 RESID 13 (N): -2.801 0.238 -1.810 -3.962 0.480 1.051 RESID 14 (F): -2.742 -0.013 -6.412 -2.261 -4.154 -1.405 DATA CS_STAT_INFO N RMS: 6.479 ppm Count: 12 Average Difference: 4.818 +/- 4.524 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 15 Average Difference: 0.252 +/- 0.536 ppm DATA CS_STAT_INFO C RMS: 4.871 ppm Count: 13 Average Difference: 4.675 +/- 1.424 ppm DATA CS_STAT_INFO CA RMS: 3.062 ppm Count: 13 Average Difference: 2.648 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 4.474 ppm Count: 11 Average Difference: 3.031 +/- 3.452 ppm DATA CS_STAT_INFO HN RMS: 0.947 ppm Count: 12 Average Difference: 0.052 +/- 0.988 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 123.457 -14.557 RESID 2 (F): HA 3.770 3.770 5.169 -1.399 RESID 2 (F): C 170.630 170.630 174.850 -4.220 RESID 2 (F): CA 56.730 56.730 57.114 -0.384 RESID 2 (F): CB 33.800 33.800 40.731 -6.931 RESID 2 (F): H 8.550 8.550 8.672 -0.122 RESID 3 (G): N 103.960 103.960 113.739 -9.779 RESID 3 (G): C 167.560 167.560 172.466 -4.906 RESID 3 (G): CA 43.630 43.630 44.485 -0.855 RESID 3 (G): H 7.740 7.740 7.970 -0.230 RESID 4 (S): N 112.710 112.710 115.005 -2.295 RESID 4 (S): HA 4.410 4.410 4.600 -0.190 RESID 4 (S): C 169.300 169.300 173.897 -4.597 RESID 4 (S): CA 55.710 55.710 58.274 -2.564 RESID 4 (S): CB 62.800 62.800 62.743 0.057 RESID 4 (S): H 7.410 7.410 8.539 -1.129 RESID 5 (K): N 121.230 121.230 123.870 -2.640 RESID 5 (K): HA 4.910 4.910 4.529 0.381 RESID 5 (K): C 171.240 171.240 173.956 -2.716 RESID 5 (K): CA 49.500 49.500 54.258 -4.758 RESID 5 (K): CB 32.550 32.550 34.350 -1.800 RESID 5 (K): H 8.720 8.720 7.745 0.975 RESID 6 (P): HA 4.170 4.170 4.445 -0.275 RESID 6 (P): C 171.660 171.660 176.738 -5.078 RESID 6 (P): CA 57.770 57.770 62.495 -4.725 RESID 6 (P): CB 29.030 29.030 32.050 -3.021 RESID 7 (L): N 118.170 118.170 118.435 -0.265 RESID 7 (L): HA 4.550 4.550 4.456 0.094 RESID 7 (L): C 170.700 170.700 177.673 -6.973 RESID 7 (L): CA 53.650 53.650 55.980 -2.330 RESID 7 (L): CB 43.770 43.770 41.721 2.049 RESID 7 (L): H 6.700 6.700 8.330 -1.630 RESID 8 (D): N 117.880 117.880 121.216 -3.336 RESID 8 (D): HA 4.620 4.620 4.904 -0.284 RESID 8 (D): C 170.810 170.810 176.278 -5.468 RESID 8 (D): CA 49.060 49.060 53.370 -4.310 RESID 8 (D): CB 36.120 36.120 43.451 -7.331 RESID 8 (D): H 8.960 8.960 8.123 0.837 RESID 9 (S): N 111.550 111.550 117.346 -5.796 RESID 9 (S): HA 3.760 3.760 4.370 -0.610 RESID 9 (S): C 168.880 168.880 174.843 -5.963 RESID 9 (S): CA 59.940 59.940 60.581 -0.641 RESID 9 (S): CB 60.530 60.530 63.494 -2.964 RESID 9 (S): H 8.340 8.340 8.659 -0.319 RESID 10 (F): N 112.500 112.500 121.665 -9.165 RESID 10 (F): HA 4.510 4.510 4.814 -0.304 RESID 10 (F): C 170.450 170.450 175.018 -4.568 RESID 10 (F): CA 53.480 53.480 57.316 -3.836 RESID 10 (F): CB 38.210 38.210 39.217 -1.007 RESID 10 (F): H 8.870 8.870 8.048 0.822 RESID 11 (G): N 104.020 104.020 110.385 -6.365 RESID 11 (G): C 168.060 168.060 172.891 -4.831 RESID 11 (G): CA 42.410 42.410 45.304 -2.894 RESID 11 (G): H 7.240 7.240 8.113 -0.873 RESID 12 (L): N 124.050 124.050 122.394 1.656 RESID 12 (L): HA 3.860 3.860 4.734 -0.874 RESID 12 (L): C 171.980 171.980 175.544 -3.564 RESID 12 (L): CA 52.400 52.400 53.287 -0.887 RESID 12 (L): CB 36.930 36.930 45.515 -8.585 RESID 12 (L): H 8.660 8.660 7.864 0.796 RESID 13 (N): N 118.620 118.620 120.958 -2.338 RESID 13 (N): HA 5.070 5.070 4.719 0.351 RESID 13 (N): C 172.810 172.810 174.390 -1.580 RESID 13 (N): CA 49.660 49.660 53.571 -3.911 RESID 13 (N): CB 40.780 40.780 40.179 0.601 RESID 13 (N): H 9.640 9.640 8.561 1.079 RESID 14 (F): N 117.930 117.930 120.731 -2.801 RESID 14 (F): HA 4.730 4.730 4.840 -0.110 RESID 14 (F): C 167.230 167.230 173.991 -6.761 RESID 14 (F): CA 54.920 54.920 56.670 -1.750 RESID 14 (F): CB 35.830 35.830 39.838 -4.008 RESID 14 (F): H 6.860 6.860 8.223 -1.363 N HA C CA CB H RESID 3 (G): -9.779 ----- -4.906 -0.855 ----- -0.230 RESID 4 (S): -2.295 -0.190 -4.597 -2.564 0.057 -1.129 RESID 5 (K): -2.640 0.381 -2.716 -4.758 -1.800 0.975 RESID 6 (P): ----- -0.275 -5.078 -4.725 -3.021 ----- RESID 7 (L): -0.265 0.094 -6.973 -2.330 2.049 -1.630 RESID 8 (D): -3.336 -0.284 -5.468 -4.310 -7.331 0.837 RESID 9 (S): -5.796 -0.610 -5.963 -0.641 -2.964 -0.319 RESID 10 (F): -9.165 -0.304 -4.568 -3.836 -1.007 0.822 RESID 11 (G): -6.365 ----- -4.831 -2.894 ----- -0.873 RESID 12 (L): 1.656 -0.874 -3.564 -0.887 -8.585 0.796 RESID 13 (N): -2.338 0.351 -1.580 -3.911 0.601 1.079 RESID 14 (F): -2.801 -0.110 -6.761 -1.750 -4.008 -1.363 DATA CS_STAT_INFO N RMS: 6.488 ppm Count: 12 Average Difference: 4.807 +/- 4.551 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 15 Average Difference: 0.268 +/- 0.537 ppm DATA CS_STAT_INFO C RMS: 4.925 ppm Count: 13 Average Difference: 4.710 +/- 1.501 ppm DATA CS_STAT_INFO CA RMS: 3.026 ppm Count: 13 Average Difference: 2.603 +/- 1.606 ppm DATA CS_STAT_INFO CB RMS: 4.455 ppm Count: 11 Average Difference: 2.994 +/- 3.459 ppm DATA CS_STAT_INFO HN RMS: 0.951 ppm Count: 12 Average Difference: 0.096 +/- 0.988 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.701 -12.801 RESID 2 (F): HA 3.770 3.770 5.311 -1.541 RESID 2 (F): C 170.630 170.630 174.918 -4.288 RESID 2 (F): CA 56.730 56.730 57.201 -0.471 RESID 2 (F): CB 33.800 33.800 41.703 -7.903 RESID 2 (F): H 8.550 8.550 8.688 -0.138 RESID 3 (G): N 103.960 103.960 113.225 -9.265 RESID 3 (G): C 167.560 167.560 171.964 -4.404 RESID 3 (G): CA 43.630 43.630 44.956 -1.326 RESID 3 (G): H 7.740 7.740 7.611 0.129 RESID 4 (S): N 112.710 112.710 115.352 -2.642 RESID 4 (S): HA 4.410 4.410 4.520 -0.110 RESID 4 (S): C 169.300 169.300 173.566 -4.266 RESID 4 (S): CA 55.710 55.710 58.357 -2.647 RESID 4 (S): CB 62.800 62.800 63.538 -0.738 RESID 4 (S): H 7.410 7.410 8.444 -1.034 RESID 5 (K): N 121.230 121.230 124.344 -3.114 RESID 5 (K): HA 4.910 4.910 4.477 0.433 RESID 5 (K): C 171.240 171.240 173.640 -2.400 RESID 5 (K): CA 49.500 49.500 54.034 -4.534 RESID 5 (K): CB 32.550 32.550 34.143 -1.593 RESID 5 (K): H 8.720 8.720 7.912 0.808 RESID 6 (P): HA 4.170 4.170 4.431 -0.261 RESID 6 (P): C 171.660 171.660 176.570 -4.910 RESID 6 (P): CA 57.770 57.770 62.406 -4.636 RESID 6 (P): CB 29.030 29.030 32.216 -3.186 RESID 7 (L): N 118.170 118.170 118.610 -0.440 RESID 7 (L): HA 4.550 4.550 4.153 0.397 RESID 7 (L): C 170.700 170.700 177.607 -6.907 RESID 7 (L): CA 53.650 53.650 55.722 -2.072 RESID 7 (L): CB 43.770 43.770 41.797 1.973 RESID 7 (L): H 6.700 6.700 8.344 -1.644 RESID 8 (D): N 117.880 117.880 123.183 -5.303 RESID 8 (D): HA 4.620 4.620 4.795 -0.175 RESID 8 (D): C 170.810 170.810 176.687 -5.877 RESID 8 (D): CA 49.060 49.060 53.130 -4.070 RESID 8 (D): CB 36.120 36.120 43.084 -6.964 RESID 8 (D): H 8.960 8.960 8.118 0.842 RESID 9 (S): N 111.550 111.550 113.918 -2.368 RESID 9 (S): HA 3.760 3.760 4.369 -0.609 RESID 9 (S): C 168.880 168.880 174.430 -5.550 RESID 9 (S): CA 59.940 59.940 60.061 -0.121 RESID 9 (S): CB 60.530 60.530 63.818 -3.288 RESID 9 (S): H 8.340 8.340 8.275 0.065 RESID 10 (F): N 112.500 112.500 121.988 -9.488 RESID 10 (F): HA 4.510 4.510 4.665 -0.155 RESID 10 (F): C 170.450 170.450 174.652 -4.202 RESID 10 (F): CA 53.480 53.480 58.461 -4.981 RESID 10 (F): CB 38.210 38.210 40.657 -2.447 RESID 10 (F): H 8.870 8.870 7.663 1.207 RESID 11 (G): N 104.020 104.020 113.671 -9.651 RESID 11 (G): C 168.060 168.060 172.588 -4.528 RESID 11 (G): CA 42.410 42.410 44.481 -2.071 RESID 11 (G): H 7.240 7.240 7.621 -0.381 RESID 12 (L): N 124.050 124.050 121.168 2.882 RESID 12 (L): HA 3.860 3.860 4.586 -0.726 RESID 12 (L): C 171.980 171.980 176.270 -4.290 RESID 12 (L): CA 52.400 52.400 53.158 -0.758 RESID 12 (L): CB 36.930 36.930 44.634 -7.704 RESID 12 (L): H 8.660 8.660 8.088 0.572 RESID 13 (N): N 118.620 118.620 120.488 -1.868 RESID 13 (N): HA 5.070 5.070 4.783 0.287 RESID 13 (N): C 172.810 172.810 175.963 -3.153 RESID 13 (N): CA 49.660 49.660 53.263 -3.603 RESID 13 (N): CB 40.780 40.780 39.916 0.864 RESID 13 (N): H 9.640 9.640 8.560 1.080 RESID 14 (F): N 117.930 117.930 121.475 -3.545 RESID 14 (F): HA 4.730 4.730 4.755 -0.025 RESID 14 (F): C 167.230 167.230 174.700 -7.470 RESID 14 (F): CA 54.920 54.920 57.960 -3.040 RESID 14 (F): CB 35.830 35.830 39.576 -3.746 RESID 14 (F): H 6.860 6.860 8.200 -1.340 N HA C CA CB H RESID 3 (G): -9.265 ----- -4.404 -1.326 ----- 0.129 RESID 4 (S): -2.642 -0.110 -4.266 -2.647 -0.738 -1.034 RESID 5 (K): -3.114 0.433 -2.400 -4.534 -1.593 0.808 RESID 6 (P): ----- -0.261 -4.910 -4.636 -3.186 ----- RESID 7 (L): -0.440 0.397 -6.907 -2.072 1.973 -1.644 RESID 8 (D): -5.303 -0.175 -5.877 -4.070 -6.964 0.842 RESID 9 (S): -2.368 -0.609 -5.550 -0.121 -3.288 0.065 RESID 10 (F): -9.488 -0.155 -4.202 -4.981 -2.447 1.207 RESID 11 (G): -9.651 ----- -4.528 -2.071 ----- -0.381 RESID 12 (L): 2.882 -0.726 -4.290 -0.758 -7.704 0.572 RESID 13 (N): -1.868 0.287 -3.153 -3.603 0.864 1.080 RESID 14 (F): -3.545 -0.025 -7.470 -3.040 -3.746 -1.340 DATA CS_STAT_INFO N RMS: 6.505 ppm Count: 12 Average Difference: 4.800 +/- 4.586 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 15 Average Difference: 0.174 +/- 0.543 ppm DATA CS_STAT_INFO C RMS: 4.971 ppm Count: 13 Average Difference: 4.788 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 3.086 ppm Count: 13 Average Difference: 2.641 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 4.462 ppm Count: 11 Average Difference: 3.158 +/- 3.307 ppm DATA CS_STAT_INFO HN RMS: 0.916 ppm Count: 12 Average Difference: -0.014 +/- 0.957 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 120.404 -11.504 RESID 2 (F): HA 3.770 3.770 5.065 -1.295 RESID 2 (F): C 170.630 170.630 174.950 -4.320 RESID 2 (F): CA 56.730 56.730 57.818 -1.088 RESID 2 (F): CB 33.800 33.800 41.114 -7.314 RESID 2 (F): H 8.550 8.550 8.629 -0.079 RESID 3 (G): N 103.960 103.960 111.759 -7.799 RESID 3 (G): C 167.560 167.560 173.132 -5.572 RESID 3 (G): CA 43.630 43.630 45.306 -1.676 RESID 3 (G): H 7.740 7.740 7.074 0.666 RESID 4 (S): N 112.710 112.710 114.032 -1.322 RESID 4 (S): HA 4.410 4.410 4.582 -0.172 RESID 4 (S): C 169.300 169.300 174.773 -5.473 RESID 4 (S): CA 55.710 55.710 58.582 -2.872 RESID 4 (S): CB 62.800 62.800 64.713 -1.913 RESID 4 (S): H 7.410 7.410 8.385 -0.975 RESID 5 (K): N 121.230 121.230 122.074 -0.844 RESID 5 (K): HA 4.910 4.910 4.866 0.044 RESID 5 (K): C 171.240 171.240 173.955 -2.715 RESID 5 (K): CA 49.500 49.500 53.050 -3.550 RESID 5 (K): CB 32.550 32.550 34.791 -2.241 RESID 5 (K): H 8.720 8.720 7.703 1.017 RESID 6 (P): HA 4.170 4.170 4.375 -0.205 RESID 6 (P): C 171.660 171.660 176.941 -5.281 RESID 6 (P): CA 57.770 57.770 62.843 -5.073 RESID 6 (P): CB 29.030 29.030 32.350 -3.320 RESID 7 (L): N 118.170 118.170 113.854 4.316 RESID 7 (L): HA 4.550 4.550 3.995 0.555 RESID 7 (L): C 170.700 170.700 174.669 -3.969 RESID 7 (L): CA 53.650 53.650 55.524 -1.874 RESID 7 (L): CB 43.770 43.770 39.998 3.772 RESID 7 (L): H 6.700 6.700 8.332 -1.632 RESID 8 (D): N 117.880 117.880 122.655 -4.775 RESID 8 (D): HA 4.620 4.620 4.621 -0.001 RESID 8 (D): C 170.810 170.810 176.587 -5.777 RESID 8 (D): CA 49.060 49.060 53.332 -4.272 RESID 8 (D): CB 36.120 36.120 42.729 -6.609 RESID 8 (D): H 8.960 8.960 7.621 1.339 RESID 9 (S): N 111.550 111.550 116.862 -5.312 RESID 9 (S): HA 3.760 3.760 4.434 -0.674 RESID 9 (S): C 168.880 168.880 174.631 -5.751 RESID 9 (S): CA 59.940 59.940 60.204 -0.264 RESID 9 (S): CB 60.530 60.530 63.269 -2.739 RESID 9 (S): H 8.340 8.340 8.660 -0.320 RESID 10 (F): N 112.500 112.500 121.522 -9.022 RESID 10 (F): HA 4.510 4.510 4.706 -0.196 RESID 10 (F): C 170.450 170.450 175.304 -4.854 RESID 10 (F): CA 53.480 53.480 57.415 -3.935 RESID 10 (F): CB 38.210 38.210 39.536 -1.326 RESID 10 (F): H 8.870 8.870 7.942 0.928 RESID 11 (G): N 104.020 104.020 108.792 -4.772 RESID 11 (G): C 168.060 168.060 173.042 -4.982 RESID 11 (G): CA 42.410 42.410 45.351 -2.941 RESID 11 (G): H 7.240 7.240 7.896 -0.656 RESID 12 (L): N 124.050 124.050 120.428 3.622 RESID 12 (L): HA 3.860 3.860 4.736 -0.876 RESID 12 (L): C 171.980 171.980 175.711 -3.731 RESID 12 (L): CA 52.400 52.400 53.336 -0.936 RESID 12 (L): CB 36.930 36.930 44.679 -7.749 RESID 12 (L): H 8.660 8.660 8.214 0.446 RESID 13 (N): N 118.620 118.620 122.213 -3.593 RESID 13 (N): HA 5.070 5.070 4.451 0.619 RESID 13 (N): C 172.810 172.810 173.937 -1.127 RESID 13 (N): CA 49.660 49.660 53.118 -3.458 RESID 13 (N): CB 40.780 40.780 40.058 0.722 RESID 13 (N): H 9.640 9.640 8.160 1.480 RESID 14 (F): N 117.930 117.930 118.900 -0.970 RESID 14 (F): HA 4.730 4.730 4.875 -0.145 RESID 14 (F): C 167.230 167.230 174.379 -7.149 RESID 14 (F): CA 54.920 54.920 55.889 -0.969 RESID 14 (F): CB 35.830 35.830 40.240 -4.410 RESID 14 (F): H 6.860 6.860 7.420 -0.560 N HA C CA CB H RESID 3 (G): -7.799 ----- -5.572 -1.676 ----- 0.666 RESID 4 (S): -1.322 -0.172 -5.473 -2.872 -1.913 -0.975 RESID 5 (K): -0.844 0.044 -2.715 -3.550 -2.241 1.017 RESID 6 (P): ----- -0.205 -5.281 -5.073 -3.320 ----- RESID 7 (L): 4.316 0.555 -3.969 -1.874 3.772 -1.632 RESID 8 (D): -4.775 -0.001 -5.777 -4.272 -6.609 1.339 RESID 9 (S): -5.312 -0.674 -5.751 -0.264 -2.739 -0.320 RESID 10 (F): -9.022 -0.196 -4.854 -3.935 -1.326 0.928 RESID 11 (G): -4.772 ----- -4.982 -2.941 ----- -0.656 RESID 12 (L): 3.622 -0.876 -3.731 -0.936 -7.749 0.446 RESID 13 (N): -3.593 0.619 -1.127 -3.458 0.722 1.480 RESID 14 (F): -0.970 -0.145 -7.149 -0.969 -4.410 -0.560 DATA CS_STAT_INFO N RMS: 5.748 ppm Count: 12 Average Difference: 3.498 +/- 4.763 ppm DATA CS_STAT_INFO HA RMS: 0.593 ppm Count: 15 Average Difference: 0.189 +/- 0.582 ppm DATA CS_STAT_INFO C RMS: 4.897 ppm Count: 13 Average Difference: 4.669 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 2.913 ppm Count: 13 Average Difference: 2.531 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 4.476 ppm Count: 11 Average Difference: 3.012 +/- 3.473 ppm DATA CS_STAT_INFO HN RMS: 0.957 ppm Count: 12 Average Difference: -0.138 +/- 0.989 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 120.885 -11.985 RESID 2 (F): HA 3.770 3.770 5.037 -1.267 RESID 2 (F): C 170.630 170.630 173.793 -3.163 RESID 2 (F): CA 56.730 56.730 57.381 -0.651 RESID 2 (F): CB 33.800 33.800 41.494 -7.694 RESID 2 (F): H 8.550 8.550 8.669 -0.119 RESID 3 (G): N 103.960 103.960 112.883 -8.923 RESID 3 (G): C 167.560 167.560 173.077 -5.517 RESID 3 (G): CA 43.630 43.630 45.136 -1.506 RESID 3 (G): H 7.740 7.740 7.505 0.235 RESID 4 (S): N 112.710 112.710 114.225 -1.515 RESID 4 (S): HA 4.410 4.410 4.383 0.027 RESID 4 (S): C 169.300 169.300 175.255 -5.955 RESID 4 (S): CA 55.710 55.710 58.788 -3.078 RESID 4 (S): CB 62.800 62.800 63.824 -1.024 RESID 4 (S): H 7.410 7.410 8.416 -1.006 RESID 5 (K): N 121.230 121.230 122.914 -1.684 RESID 5 (K): HA 4.910 4.910 4.781 0.129 RESID 5 (K): C 171.240 171.240 174.377 -3.137 RESID 5 (K): CA 49.500 49.500 53.013 -3.513 RESID 5 (K): CB 32.550 32.550 33.041 -0.491 RESID 5 (K): H 8.720 8.720 7.342 1.378 RESID 6 (P): HA 4.170 4.170 4.358 -0.188 RESID 6 (P): C 171.660 171.660 176.533 -4.873 RESID 6 (P): CA 57.770 57.770 62.889 -5.119 RESID 6 (P): CB 29.030 29.030 32.012 -2.982 RESID 7 (L): N 118.170 118.170 113.407 4.763 RESID 7 (L): HA 4.550 4.550 3.905 0.645 RESID 7 (L): C 170.700 170.700 175.724 -5.024 RESID 7 (L): CA 53.650 53.650 54.922 -1.272 RESID 7 (L): CB 43.770 43.770 38.997 4.773 RESID 7 (L): H 6.700 6.700 8.249 -1.549 RESID 8 (D): N 117.880 117.880 122.392 -4.512 RESID 8 (D): HA 4.620 4.620 4.558 0.062 RESID 8 (D): C 170.810 170.810 177.707 -6.897 RESID 8 (D): CA 49.060 49.060 53.887 -4.827 RESID 8 (D): CB 36.120 36.120 42.694 -6.574 RESID 8 (D): H 8.960 8.960 7.878 1.082 RESID 9 (S): N 111.550 111.550 115.181 -3.631 RESID 9 (S): HA 3.760 3.760 4.357 -0.597 RESID 9 (S): C 168.880 168.880 174.765 -5.885 RESID 9 (S): CA 59.940 59.940 60.444 -0.504 RESID 9 (S): CB 60.530 60.530 63.440 -2.910 RESID 9 (S): H 8.340 8.340 8.525 -0.185 RESID 10 (F): N 112.500 112.500 119.570 -7.070 RESID 10 (F): HA 4.510 4.510 4.630 -0.120 RESID 10 (F): C 170.450 170.450 174.504 -4.054 RESID 10 (F): CA 53.480 53.480 58.265 -4.785 RESID 10 (F): CB 38.210 38.210 40.984 -2.775 RESID 10 (F): H 8.870 8.870 7.636 1.234 RESID 11 (G): N 104.020 104.020 113.312 -9.292 RESID 11 (G): C 168.060 168.060 172.744 -4.684 RESID 11 (G): CA 42.410 42.410 44.396 -1.986 RESID 11 (G): H 7.240 7.240 7.558 -0.318 RESID 12 (L): N 124.050 124.050 121.558 2.492 RESID 12 (L): HA 3.860 3.860 4.486 -0.626 RESID 12 (L): C 171.980 171.980 176.023 -4.043 RESID 12 (L): CA 52.400 52.400 53.501 -1.101 RESID 12 (L): CB 36.930 36.930 43.964 -7.034 RESID 12 (L): H 8.660 8.660 8.063 0.597 RESID 13 (N): N 118.620 118.620 121.289 -2.669 RESID 13 (N): HA 5.070 5.070 4.777 0.293 RESID 13 (N): C 172.810 172.810 176.090 -3.280 RESID 13 (N): CA 49.660 49.660 52.941 -3.281 RESID 13 (N): CB 40.780 40.780 39.715 1.065 RESID 13 (N): H 9.640 9.640 8.063 1.577 RESID 14 (F): N 117.930 117.930 122.216 -4.286 RESID 14 (F): HA 4.730 4.730 4.773 -0.043 RESID 14 (F): C 167.230 167.230 174.374 -7.144 RESID 14 (F): CA 54.920 54.920 58.200 -3.280 RESID 14 (F): CB 35.830 35.830 39.528 -3.698 RESID 14 (F): H 6.860 6.860 7.948 -1.088 N HA C CA CB H RESID 3 (G): -8.923 ----- -5.517 -1.506 ----- 0.235 RESID 4 (S): -1.515 0.027 -5.955 -3.078 -1.024 -1.006 RESID 5 (K): -1.684 0.129 -3.137 -3.513 -0.491 1.378 RESID 6 (P): ----- -0.188 -4.873 -5.119 -2.982 ----- RESID 7 (L): 4.763 0.645 -5.024 -1.272 4.773 -1.549 RESID 8 (D): -4.512 0.062 -6.897 -4.827 -6.574 1.082 RESID 9 (S): -3.631 -0.597 -5.885 -0.504 -2.910 -0.185 RESID 10 (F): -7.070 -0.120 -4.054 -4.785 -2.775 1.234 RESID 11 (G): -9.292 ----- -4.684 -1.986 ----- -0.318 RESID 12 (L): 2.492 -0.626 -4.043 -1.101 -7.034 0.597 RESID 13 (N): -2.669 0.293 -3.280 -3.281 1.065 1.577 RESID 14 (F): -4.286 -0.043 -7.144 -3.280 -3.698 -1.088 DATA CS_STAT_INFO N RMS: 6.142 ppm Count: 12 Average Difference: 4.026 +/- 4.844 ppm DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 15 Average Difference: 0.129 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 5.065 ppm Count: 13 Average Difference: 4.897 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 3.106 ppm Count: 13 Average Difference: 2.685 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 4.430 ppm Count: 11 Average Difference: 2.668 +/- 3.709 ppm DATA CS_STAT_INFO HN RMS: 1.010 ppm Count: 12 Average Difference: -0.153 +/- 1.042 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.452 -12.552 RESID 2 (F): HA 3.770 3.770 5.165 -1.395 RESID 2 (F): C 170.630 170.630 174.303 -3.673 RESID 2 (F): CA 56.730 56.730 57.651 -0.921 RESID 2 (F): CB 33.800 33.800 41.225 -7.425 RESID 2 (F): H 8.550 8.550 8.648 -0.098 RESID 3 (G): N 103.960 103.960 113.754 -9.794 RESID 3 (G): C 167.560 167.560 172.843 -5.283 RESID 3 (G): CA 43.630 43.630 45.378 -1.748 RESID 3 (G): H 7.740 7.740 7.778 -0.038 RESID 4 (S): N 112.710 112.710 114.190 -1.480 RESID 4 (S): HA 4.410 4.410 4.450 -0.040 RESID 4 (S): C 169.300 169.300 175.094 -5.794 RESID 4 (S): CA 55.710 55.710 58.562 -2.852 RESID 4 (S): CB 62.800 62.800 63.675 -0.875 RESID 4 (S): H 7.410 7.410 8.406 -0.996 RESID 5 (K): N 121.230 121.230 123.739 -2.509 RESID 5 (K): HA 4.910 4.910 4.713 0.197 RESID 5 (K): C 171.240 171.240 174.618 -3.378 RESID 5 (K): CA 49.500 49.500 53.199 -3.699 RESID 5 (K): CB 32.550 32.550 32.540 0.010 RESID 5 (K): H 8.720 8.720 7.486 1.234 RESID 6 (P): HA 4.170 4.170 4.344 -0.174 RESID 6 (P): C 171.660 171.660 176.497 -4.837 RESID 6 (P): CA 57.770 57.770 62.637 -4.867 RESID 6 (P): CB 29.030 29.030 32.114 -3.084 RESID 7 (L): N 118.170 118.170 119.074 -0.904 RESID 7 (L): HA 4.550 4.550 4.145 0.405 RESID 7 (L): C 170.700 170.700 177.636 -6.936 RESID 7 (L): CA 53.650 53.650 55.518 -1.868 RESID 7 (L): CB 43.770 43.770 41.625 2.145 RESID 7 (L): H 6.700 6.700 8.345 -1.645 RESID 8 (D): N 117.880 117.880 123.687 -5.807 RESID 8 (D): HA 4.620 4.620 4.776 -0.156 RESID 8 (D): C 170.810 170.810 176.672 -5.862 RESID 8 (D): CA 49.060 49.060 53.449 -4.389 RESID 8 (D): CB 36.120 36.120 42.767 -6.647 RESID 8 (D): H 8.960 8.960 8.235 0.725 RESID 9 (S): N 111.550 111.550 113.885 -2.335 RESID 9 (S): HA 3.760 3.760 4.372 -0.612 RESID 9 (S): C 168.880 168.880 174.399 -5.519 RESID 9 (S): CA 59.940 59.940 59.968 -0.028 RESID 9 (S): CB 60.530 60.530 63.786 -3.256 RESID 9 (S): H 8.340 8.340 8.286 0.054 RESID 10 (F): N 112.500 112.500 122.256 -9.756 RESID 10 (F): HA 4.510 4.510 4.671 -0.161 RESID 10 (F): C 170.450 170.450 174.819 -4.369 RESID 10 (F): CA 53.480 53.480 58.170 -4.690 RESID 10 (F): CB 38.210 38.210 40.594 -2.384 RESID 10 (F): H 8.870 8.870 7.727 1.143 RESID 11 (G): N 104.020 104.020 114.183 -10.163 RESID 11 (G): C 168.060 168.060 172.733 -4.673 RESID 11 (G): CA 42.410 42.410 44.413 -2.003 RESID 11 (G): H 7.240 7.240 7.745 -0.505 RESID 12 (L): N 124.050 124.050 121.251 2.799 RESID 12 (L): HA 3.860 3.860 4.359 -0.499 RESID 12 (L): C 171.980 171.980 176.019 -4.039 RESID 12 (L): CA 52.400 52.400 53.480 -1.080 RESID 12 (L): CB 36.930 36.930 43.310 -6.380 RESID 12 (L): H 8.660 8.660 8.337 0.323 RESID 13 (N): N 118.620 118.620 119.459 -0.839 RESID 13 (N): HA 5.070 5.070 4.845 0.225 RESID 13 (N): C 172.810 172.810 175.349 -2.539 RESID 13 (N): CA 49.660 49.660 52.861 -3.201 RESID 13 (N): CB 40.780 40.780 39.702 1.078 RESID 13 (N): H 9.640 9.640 7.947 1.693 RESID 14 (F): N 117.930 117.930 121.654 -3.724 RESID 14 (F): HA 4.730 4.730 4.814 -0.084 RESID 14 (F): C 167.230 167.230 174.210 -6.980 RESID 14 (F): CA 54.920 54.920 57.980 -3.060 RESID 14 (F): CB 35.830 35.830 39.585 -3.755 RESID 14 (F): H 6.860 6.860 8.232 -1.372 N HA C CA CB H RESID 3 (G): -9.794 ----- -5.283 -1.748 ----- -0.038 RESID 4 (S): -1.480 -0.040 -5.794 -2.852 -0.875 -0.996 RESID 5 (K): -2.509 0.197 -3.378 -3.699 0.010 1.234 RESID 6 (P): ----- -0.174 -4.837 -4.867 -3.084 ----- RESID 7 (L): -0.904 0.405 -6.936 -1.868 2.145 -1.645 RESID 8 (D): -5.807 -0.156 -5.862 -4.389 -6.647 0.725 RESID 9 (S): -2.335 -0.612 -5.519 -0.028 -3.256 0.054 RESID 10 (F): -9.756 -0.161 -4.369 -4.690 -2.384 1.143 RESID 11 (G): -10.163 ----- -4.673 -2.003 ----- -0.505 RESID 12 (L): 2.799 -0.499 -4.039 -1.080 -6.380 0.323 RESID 13 (N): -0.839 0.225 -2.539 -3.201 1.078 1.693 RESID 14 (F): -3.724 -0.084 -6.980 -3.060 -3.755 -1.372 DATA CS_STAT_INFO N RMS: 6.601 ppm Count: 12 Average Difference: 4.755 +/- 4.781 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 15 Average Difference: 0.157 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 5.077 ppm Count: 13 Average Difference: 4.914 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 3.025 ppm Count: 13 Average Difference: 2.647 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 4.117 ppm Count: 11 Average Difference: 2.779 +/- 3.185 ppm DATA CS_STAT_INFO HN RMS: 1.007 ppm Count: 12 Average Difference: -0.043 +/- 1.051 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.961 -13.061 RESID 2 (F): HA 3.770 3.770 5.240 -1.470 RESID 2 (F): C 170.630 170.630 174.697 -4.067 RESID 2 (F): CA 56.730 56.730 57.303 -0.574 RESID 2 (F): CB 33.800 33.800 41.752 -7.952 RESID 2 (F): H 8.550 8.550 8.510 0.040 RESID 3 (G): N 103.960 103.960 114.319 -10.359 RESID 3 (G): C 167.560 167.560 172.814 -5.254 RESID 3 (G): CA 43.630 43.630 45.222 -1.593 RESID 3 (G): H 7.740 7.740 7.393 0.347 RESID 4 (S): N 112.710 112.710 114.486 -1.776 RESID 4 (S): HA 4.410 4.410 4.453 -0.043 RESID 4 (S): C 169.300 169.300 174.869 -5.569 RESID 4 (S): CA 55.710 55.710 58.780 -3.070 RESID 4 (S): CB 62.800 62.800 63.459 -0.659 RESID 4 (S): H 7.410 7.410 8.436 -1.026 RESID 5 (K): N 121.230 121.230 123.249 -2.019 RESID 5 (K): HA 4.910 4.910 4.779 0.131 RESID 5 (K): C 171.240 171.240 174.681 -3.441 RESID 5 (K): CA 49.500 49.500 53.167 -3.667 RESID 5 (K): CB 32.550 32.550 32.782 -0.232 RESID 5 (K): H 8.720 8.720 7.629 1.091 RESID 6 (P): HA 4.170 4.170 4.323 -0.153 RESID 6 (P): C 171.660 171.660 176.381 -4.721 RESID 6 (P): CA 57.770 57.770 62.548 -4.778 RESID 6 (P): CB 29.030 29.030 32.056 -3.026 RESID 7 (L): N 118.170 118.170 119.115 -0.945 RESID 7 (L): HA 4.550 4.550 4.324 0.226 RESID 7 (L): C 170.700 170.700 177.587 -6.887 RESID 7 (L): CA 53.650 53.650 56.307 -2.657 RESID 7 (L): CB 43.770 43.770 41.412 2.358 RESID 7 (L): H 6.700 6.700 8.335 -1.635 RESID 8 (D): N 117.880 117.880 123.087 -5.207 RESID 8 (D): HA 4.620 4.620 4.871 -0.251 RESID 8 (D): C 170.810 170.810 176.693 -5.883 RESID 8 (D): CA 49.060 49.060 52.496 -3.436 RESID 8 (D): CB 36.120 36.120 43.601 -7.481 RESID 8 (D): H 8.960 8.960 8.356 0.604 RESID 9 (S): N 111.550 111.550 114.410 -2.860 RESID 9 (S): HA 3.760 3.760 4.359 -0.599 RESID 9 (S): C 168.880 168.880 174.359 -5.479 RESID 9 (S): CA 59.940 59.940 59.912 0.028 RESID 9 (S): CB 60.530 60.530 63.790 -3.260 RESID 9 (S): H 8.340 8.340 8.315 0.025 RESID 10 (F): N 112.500 112.500 121.318 -8.818 RESID 10 (F): HA 4.510 4.510 4.679 -0.169 RESID 10 (F): C 170.450 170.450 174.668 -4.218 RESID 10 (F): CA 53.480 53.480 57.790 -4.310 RESID 10 (F): CB 38.210 38.210 40.430 -2.220 RESID 10 (F): H 8.870 8.870 7.767 1.103 RESID 11 (G): N 104.020 104.020 114.223 -10.203 RESID 11 (G): C 168.060 168.060 172.685 -4.625 RESID 11 (G): CA 42.410 42.410 44.661 -2.251 RESID 11 (G): H 7.240 7.240 7.929 -0.689 RESID 12 (L): N 124.050 124.050 122.047 2.003 RESID 12 (L): HA 3.860 3.860 4.352 -0.492 RESID 12 (L): C 171.980 171.980 176.101 -4.121 RESID 12 (L): CA 52.400 52.400 53.268 -0.868 RESID 12 (L): CB 36.930 36.930 43.480 -6.550 RESID 12 (L): H 8.660 8.660 8.125 0.535 RESID 13 (N): N 118.620 118.620 120.176 -1.556 RESID 13 (N): HA 5.070 5.070 4.930 0.140 RESID 13 (N): C 172.810 172.810 175.236 -2.426 RESID 13 (N): CA 49.660 49.660 52.623 -2.963 RESID 13 (N): CB 40.780 40.780 39.958 0.822 RESID 13 (N): H 9.640 9.640 8.097 1.543 RESID 14 (F): N 117.930 117.930 121.001 -3.071 RESID 14 (F): HA 4.730 4.730 4.822 -0.092 RESID 14 (F): C 167.230 167.230 174.666 -7.436 RESID 14 (F): CA 54.920 54.920 58.130 -3.211 RESID 14 (F): CB 35.830 35.830 39.454 -3.624 RESID 14 (F): H 6.860 6.860 8.196 -1.336 N HA C CA CB H RESID 3 (G): -10.359 ----- -5.254 -1.593 ----- 0.347 RESID 4 (S): -1.776 -0.043 -5.569 -3.070 -0.659 -1.026 RESID 5 (K): -2.019 0.131 -3.441 -3.667 -0.232 1.091 RESID 6 (P): ----- -0.153 -4.721 -4.778 -3.026 ----- RESID 7 (L): -0.945 0.226 -6.887 -2.657 2.358 -1.635 RESID 8 (D): -5.207 -0.251 -5.883 -3.436 -7.481 0.604 RESID 9 (S): -2.860 -0.599 -5.479 0.028 -3.260 0.025 RESID 10 (F): -8.818 -0.169 -4.218 -4.310 -2.220 1.103 RESID 11 (G): -10.203 ----- -4.625 -2.251 ----- -0.689 RESID 12 (L): 2.003 -0.492 -4.121 -0.868 -6.550 0.535 RESID 13 (N): -1.556 0.140 -2.426 -2.963 0.822 1.543 RESID 14 (F): -3.071 -0.092 -7.436 -3.211 -3.624 -1.336 DATA CS_STAT_INFO N RMS: 6.577 ppm Count: 12 Average Difference: 4.823 +/- 4.670 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 15 Average Difference: 0.170 +/- 0.540 ppm DATA CS_STAT_INFO C RMS: 5.104 ppm Count: 13 Average Difference: 4.933 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 2.921 ppm Count: 13 Average Difference: 2.565 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 4.335 ppm Count: 11 Average Difference: 2.893 +/- 3.385 ppm DATA CS_STAT_INFO HN RMS: 0.981 ppm Count: 12 Average Difference: -0.050 +/- 1.023 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 122.071 -13.171 RESID 2 (F): HA 3.770 3.770 5.126 -1.356 RESID 2 (F): C 170.630 170.630 173.998 -3.368 RESID 2 (F): CA 56.730 56.730 57.863 -1.133 RESID 2 (F): CB 33.800 33.800 41.548 -7.748 RESID 2 (F): H 8.550 8.550 8.608 -0.058 RESID 3 (G): N 103.960 103.960 112.828 -8.868 RESID 3 (G): C 167.560 167.560 172.945 -5.385 RESID 3 (G): CA 43.630 43.630 45.500 -1.870 RESID 3 (G): H 7.740 7.740 7.722 0.018 RESID 4 (S): N 112.710 112.710 114.776 -2.066 RESID 4 (S): HA 4.410 4.410 4.523 -0.113 RESID 4 (S): C 169.300 169.300 175.054 -5.754 RESID 4 (S): CA 55.710 55.710 58.455 -2.745 RESID 4 (S): CB 62.800 62.800 64.073 -1.274 RESID 4 (S): H 7.410 7.410 8.382 -0.972 RESID 5 (K): N 121.230 121.230 123.787 -2.557 RESID 5 (K): HA 4.910 4.910 4.722 0.188 RESID 5 (K): C 171.240 171.240 174.814 -3.574 RESID 5 (K): CA 49.500 49.500 53.331 -3.831 RESID 5 (K): CB 32.550 32.550 32.395 0.155 RESID 5 (K): H 8.720 8.720 7.841 0.879 RESID 6 (P): HA 4.170 4.170 4.349 -0.179 RESID 6 (P): C 171.660 171.660 176.303 -4.643 RESID 6 (P): CA 57.770 57.770 62.624 -4.854 RESID 6 (P): CB 29.030 29.030 32.084 -3.054 RESID 7 (L): N 118.170 118.170 118.243 -0.073 RESID 7 (L): HA 4.550 4.550 4.264 0.286 RESID 7 (L): C 170.700 170.700 177.585 -6.885 RESID 7 (L): CA 53.650 53.650 55.742 -2.091 RESID 7 (L): CB 43.770 43.770 41.561 2.209 RESID 7 (L): H 6.700 6.700 8.309 -1.609 RESID 8 (D): N 117.880 117.880 123.394 -5.514 RESID 8 (D): HA 4.620 4.620 4.851 -0.231 RESID 8 (D): C 170.810 170.810 176.619 -5.809 RESID 8 (D): CA 49.060 49.060 52.324 -3.264 RESID 8 (D): CB 36.120 36.120 43.717 -7.597 RESID 8 (D): H 8.960 8.960 8.317 0.643 RESID 9 (S): N 111.550 111.550 115.311 -3.761 RESID 9 (S): HA 3.760 3.760 4.341 -0.581 RESID 9 (S): C 168.880 168.880 173.832 -4.952 RESID 9 (S): CA 59.940 59.940 60.475 -0.535 RESID 9 (S): CB 60.530 60.530 63.597 -3.067 RESID 9 (S): H 8.340 8.340 8.630 -0.290 RESID 10 (F): N 112.500 112.500 121.215 -8.715 RESID 10 (F): HA 4.510 4.510 4.596 -0.086 RESID 10 (F): C 170.450 170.450 175.172 -4.722 RESID 10 (F): CA 53.480 53.480 57.729 -4.249 RESID 10 (F): CB 38.210 38.210 41.181 -2.971 RESID 10 (F): H 8.870 8.870 7.743 1.127 RESID 11 (G): N 104.020 104.020 115.225 -11.205 RESID 11 (G): C 168.060 168.060 172.692 -4.632 RESID 11 (G): CA 42.410 42.410 44.913 -2.503 RESID 11 (G): H 7.240 7.240 8.065 -0.825 RESID 12 (L): N 124.050 124.050 122.190 1.860 RESID 12 (L): HA 3.860 3.860 4.464 -0.604 RESID 12 (L): C 171.980 171.980 175.592 -3.612 RESID 12 (L): CA 52.400 52.400 53.053 -0.653 RESID 12 (L): CB 36.930 36.930 44.106 -7.176 RESID 12 (L): H 8.660 8.660 7.908 0.752 RESID 13 (N): N 118.620 118.620 118.776 -0.156 RESID 13 (N): HA 5.070 5.070 4.965 0.105 RESID 13 (N): C 172.810 172.810 175.461 -2.651 RESID 13 (N): CA 49.660 49.660 52.365 -2.705 RESID 13 (N): CB 40.780 40.780 40.417 0.363 RESID 13 (N): H 9.640 9.640 7.921 1.719 RESID 14 (F): N 117.930 117.930 121.300 -3.370 RESID 14 (F): HA 4.730 4.730 4.989 -0.259 RESID 14 (F): C 167.230 167.230 174.788 -7.558 RESID 14 (F): CA 54.920 54.920 58.157 -3.237 RESID 14 (F): CB 35.830 35.830 39.628 -3.798 RESID 14 (F): H 6.860 6.860 8.179 -1.319 N HA C CA CB H RESID 3 (G): -8.868 ----- -5.385 -1.870 ----- 0.018 RESID 4 (S): -2.066 -0.113 -5.754 -2.745 -1.274 -0.972 RESID 5 (K): -2.557 0.188 -3.574 -3.831 0.155 0.879 RESID 6 (P): ----- -0.179 -4.643 -4.854 -3.054 ----- RESID 7 (L): -0.073 0.286 -6.885 -2.091 2.209 -1.609 RESID 8 (D): -5.514 -0.231 -5.809 -3.264 -7.597 0.643 RESID 9 (S): -3.761 -0.581 -4.952 -0.535 -3.067 -0.290 RESID 10 (F): -8.715 -0.086 -4.722 -4.249 -2.971 1.127 RESID 11 (G): -11.205 ----- -4.632 -2.503 ----- -0.825 RESID 12 (L): 1.860 -0.604 -3.612 -0.653 -7.176 0.752 RESID 13 (N): -0.156 0.105 -2.651 -2.705 0.363 1.719 RESID 14 (F): -3.370 -0.259 -7.558 -3.237 -3.798 -1.319 DATA CS_STAT_INFO N RMS: 6.607 ppm Count: 12 Average Difference: 4.800 +/- 4.742 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 15 Average Difference: 0.164 +/- 0.536 ppm DATA CS_STAT_INFO C RMS: 5.072 ppm Count: 13 Average Difference: 4.888 +/- 1.408 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 13 Average Difference: 2.590 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 4.451 ppm Count: 11 Average Difference: 3.087 +/- 3.362 ppm DATA CS_STAT_INFO HN RMS: 1.001 ppm Count: 12 Average Difference: -0.005 +/- 1.045 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 122.739 -13.839 RESID 2 (F): HA 3.770 3.770 5.320 -1.550 RESID 2 (F): C 170.630 170.630 175.014 -4.384 RESID 2 (F): CA 56.730 56.730 57.084 -0.354 RESID 2 (F): CB 33.800 33.800 41.184 -7.383 RESID 2 (F): H 8.550 8.550 8.860 -0.310 RESID 3 (G): N 103.960 103.960 112.950 -8.990 RESID 3 (G): C 167.560 167.560 171.970 -4.410 RESID 3 (G): CA 43.630 43.630 45.050 -1.420 RESID 3 (G): H 7.740 7.740 8.029 -0.289 RESID 4 (S): N 112.710 112.710 115.271 -2.561 RESID 4 (S): HA 4.410 4.410 4.558 -0.148 RESID 4 (S): C 169.300 169.300 173.555 -4.255 RESID 4 (S): CA 55.710 55.710 58.367 -2.657 RESID 4 (S): CB 62.800 62.800 63.463 -0.663 RESID 4 (S): H 7.410 7.410 8.441 -1.031 RESID 5 (K): N 121.230 121.230 124.438 -3.208 RESID 5 (K): HA 4.910 4.910 4.534 0.376 RESID 5 (K): C 171.240 171.240 173.674 -2.434 RESID 5 (K): CA 49.500 49.500 53.981 -4.481 RESID 5 (K): CB 32.550 32.550 34.382 -1.832 RESID 5 (K): H 8.720 8.720 7.851 0.869 RESID 6 (P): HA 4.170 4.170 4.473 -0.303 RESID 6 (P): C 171.660 171.660 176.699 -5.039 RESID 6 (P): CA 57.770 57.770 62.492 -4.722 RESID 6 (P): CB 29.030 29.030 32.222 -3.192 RESID 7 (L): N 118.170 118.170 118.421 -0.251 RESID 7 (L): HA 4.550 4.550 4.474 0.075 RESID 7 (L): C 170.700 170.700 177.656 -6.956 RESID 7 (L): CA 53.650 53.650 55.976 -2.326 RESID 7 (L): CB 43.770 43.770 41.987 1.782 RESID 7 (L): H 6.700 6.700 8.348 -1.648 RESID 8 (D): N 117.880 117.880 120.598 -2.718 RESID 8 (D): HA 4.620 4.620 4.862 -0.242 RESID 8 (D): C 170.810 170.810 176.424 -5.614 RESID 8 (D): CA 49.060 49.060 53.186 -4.126 RESID 8 (D): CB 36.120 36.120 43.300 -7.180 RESID 8 (D): H 8.960 8.960 8.265 0.695 RESID 9 (S): N 111.550 111.550 117.905 -6.355 RESID 9 (S): HA 3.760 3.760 4.387 -0.627 RESID 9 (S): C 168.880 168.880 174.982 -6.102 RESID 9 (S): CA 59.940 59.940 60.854 -0.914 RESID 9 (S): CB 60.530 60.530 63.447 -2.917 RESID 9 (S): H 8.340 8.340 8.700 -0.360 RESID 10 (F): N 112.500 112.500 120.318 -7.818 RESID 10 (F): HA 4.510 4.510 4.816 -0.306 RESID 10 (F): C 170.450 170.450 174.997 -4.547 RESID 10 (F): CA 53.480 53.480 57.296 -3.816 RESID 10 (F): CB 38.210 38.210 39.311 -1.101 RESID 10 (F): H 8.870 8.870 7.913 0.957 RESID 11 (G): N 104.020 104.020 109.764 -5.744 RESID 11 (G): C 168.060 168.060 172.503 -4.443 RESID 11 (G): CA 42.410 42.410 45.198 -2.788 RESID 11 (G): H 7.240 7.240 8.100 -0.860 RESID 12 (L): N 124.050 124.050 122.301 1.749 RESID 12 (L): HA 3.860 3.860 4.761 -0.901 RESID 12 (L): C 171.980 171.980 175.772 -3.792 RESID 12 (L): CA 52.400 52.400 53.243 -0.843 RESID 12 (L): CB 36.930 36.930 45.449 -8.519 RESID 12 (L): H 8.660 8.660 8.023 0.637 RESID 13 (N): N 118.620 118.620 120.209 -1.589 RESID 13 (N): HA 5.070 5.070 4.964 0.106 RESID 13 (N): C 172.810 172.810 174.842 -2.032 RESID 13 (N): CA 49.660 49.660 53.366 -3.706 RESID 13 (N): CB 40.780 40.780 40.870 -0.090 RESID 13 (N): H 9.640 9.640 8.596 1.044 RESID 14 (F): N 117.930 117.930 122.940 -5.010 RESID 14 (F): HA 4.730 4.730 4.663 0.067 RESID 14 (F): C 167.230 167.230 175.055 -7.825 RESID 14 (F): CA 54.920 54.920 58.900 -3.980 RESID 14 (F): CB 35.830 35.830 40.367 -4.537 RESID 14 (F): H 6.860 6.860 8.709 -1.849 N HA C CA CB H RESID 3 (G): -8.990 ----- -4.410 -1.420 ----- -0.289 RESID 4 (S): -2.561 -0.148 -4.255 -2.657 -0.663 -1.031 RESID 5 (K): -3.208 0.376 -2.434 -4.481 -1.832 0.869 RESID 6 (P): ----- -0.303 -5.039 -4.722 -3.192 ----- RESID 7 (L): -0.251 0.075 -6.956 -2.326 1.782 -1.648 RESID 8 (D): -2.718 -0.242 -5.614 -4.126 -7.180 0.695 RESID 9 (S): -6.355 -0.627 -6.102 -0.914 -2.917 -0.360 RESID 10 (F): -7.818 -0.306 -4.547 -3.816 -1.101 0.957 RESID 11 (G): -5.744 ----- -4.443 -2.788 ----- -0.860 RESID 12 (L): 1.749 -0.901 -3.792 -0.843 -8.519 0.637 RESID 13 (N): -1.589 0.106 -2.032 -3.706 -0.090 1.044 RESID 14 (F): -5.010 0.067 -7.825 -3.980 -4.537 -1.849 DATA CS_STAT_INFO N RMS: 6.204 ppm Count: 12 Average Difference: 4.694 +/- 4.236 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 15 Average Difference: 0.240 +/- 0.546 ppm DATA CS_STAT_INFO C RMS: 5.003 ppm Count: 13 Average Difference: 4.756 +/- 1.614 ppm DATA CS_STAT_INFO CA RMS: 3.131 ppm Count: 13 Average Difference: 2.779 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 4.534 ppm Count: 11 Average Difference: 3.239 +/- 3.327 ppm DATA CS_STAT_INFO HN RMS: 0.996 ppm Count: 12 Average Difference: 0.179 +/- 1.023 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.962 -13.062 RESID 2 (F): HA 3.770 3.770 5.002 -1.232 RESID 2 (F): C 170.630 170.630 175.114 -4.484 RESID 2 (F): CA 56.730 56.730 56.776 -0.046 RESID 2 (F): CB 33.800 33.800 38.826 -5.026 RESID 2 (F): H 8.550 8.550 8.804 -0.254 RESID 3 (G): N 103.960 103.960 108.741 -4.781 RESID 3 (G): C 167.560 167.560 172.250 -4.690 RESID 3 (G): CA 43.630 43.630 45.366 -1.736 RESID 3 (G): H 7.740 7.740 8.132 -0.392 RESID 4 (S): N 112.710 112.710 115.370 -2.660 RESID 4 (S): HA 4.410 4.410 4.661 -0.251 RESID 4 (S): C 169.300 169.300 173.594 -4.294 RESID 4 (S): CA 55.710 55.710 58.454 -2.744 RESID 4 (S): CB 62.800 62.800 63.439 -0.639 RESID 4 (S): H 7.410 7.410 8.578 -1.168 RESID 5 (K): N 121.230 121.230 124.852 -3.622 RESID 5 (K): HA 4.910 4.910 4.617 0.293 RESID 5 (K): C 171.240 171.240 173.951 -2.711 RESID 5 (K): CA 49.500 49.500 54.173 -4.673 RESID 5 (K): CB 32.550 32.550 34.361 -1.810 RESID 5 (K): H 8.720 8.720 7.863 0.857 RESID 6 (P): HA 4.170 4.170 4.505 -0.335 RESID 6 (P): C 171.660 171.660 176.524 -4.864 RESID 6 (P): CA 57.770 57.770 62.490 -4.720 RESID 6 (P): CB 29.030 29.030 32.045 -3.015 RESID 7 (L): N 118.170 118.170 118.360 -0.190 RESID 7 (L): HA 4.550 4.550 4.456 0.094 RESID 7 (L): C 170.700 170.700 177.563 -6.863 RESID 7 (L): CA 53.650 53.650 55.817 -2.167 RESID 7 (L): CB 43.770 43.770 41.745 2.025 RESID 7 (L): H 6.700 6.700 8.321 -1.621 RESID 8 (D): N 117.880 117.880 122.060 -4.180 RESID 8 (D): HA 4.620 4.620 4.874 -0.254 RESID 8 (D): C 170.810 170.810 176.179 -5.369 RESID 8 (D): CA 49.060 49.060 52.515 -3.455 RESID 8 (D): CB 36.120 36.120 43.339 -7.219 RESID 8 (D): H 8.960 8.960 8.130 0.830 RESID 9 (S): N 111.550 111.550 117.399 -5.849 RESID 9 (S): HA 3.760 3.760 4.347 -0.587 RESID 9 (S): C 168.880 168.880 174.283 -5.403 RESID 9 (S): CA 59.940 59.940 60.547 -0.607 RESID 9 (S): CB 60.530 60.530 63.301 -2.771 RESID 9 (S): H 8.340 8.340 8.812 -0.472 RESID 10 (F): N 112.500 112.500 120.525 -8.025 RESID 10 (F): HA 4.510 4.510 4.611 -0.101 RESID 10 (F): C 170.450 170.450 175.203 -4.753 RESID 10 (F): CA 53.480 53.480 56.968 -3.488 RESID 10 (F): CB 38.210 38.210 39.087 -0.877 RESID 10 (F): H 8.870 8.870 7.818 1.052 RESID 11 (G): N 104.020 104.020 110.409 -6.389 RESID 11 (G): C 168.060 168.060 172.968 -4.908 RESID 11 (G): CA 42.410 42.410 45.610 -3.200 RESID 11 (G): H 7.240 7.240 8.051 -0.811 RESID 12 (L): N 124.050 124.050 122.374 1.676 RESID 12 (L): HA 3.860 3.860 4.803 -0.943 RESID 12 (L): C 171.980 171.980 175.480 -3.500 RESID 12 (L): CA 52.400 52.400 53.447 -1.047 RESID 12 (L): CB 36.930 36.930 45.261 -8.331 RESID 12 (L): H 8.660 8.660 7.709 0.951 RESID 13 (N): N 118.620 118.620 120.905 -2.285 RESID 13 (N): HA 5.070 5.070 4.969 0.101 RESID 13 (N): C 172.810 172.810 174.964 -2.154 RESID 13 (N): CA 49.660 49.660 52.158 -2.498 RESID 13 (N): CB 40.780 40.780 41.166 -0.386 RESID 13 (N): H 9.640 9.640 8.210 1.430 RESID 14 (F): N 117.930 117.930 120.757 -2.827 RESID 14 (F): HA 4.730 4.730 4.778 -0.048 RESID 14 (F): C 167.230 167.230 174.754 -7.524 RESID 14 (F): CA 54.920 54.920 57.503 -2.583 RESID 14 (F): CB 35.830 35.830 39.833 -4.003 RESID 14 (F): H 6.860 6.860 8.334 -1.474 N HA C CA CB H RESID 3 (G): -4.781 ----- -4.690 -1.736 ----- -0.392 RESID 4 (S): -2.660 -0.251 -4.294 -2.744 -0.639 -1.168 RESID 5 (K): -3.622 0.293 -2.711 -4.673 -1.810 0.857 RESID 6 (P): ----- -0.335 -4.864 -4.720 -3.015 ----- RESID 7 (L): -0.190 0.094 -6.863 -2.167 2.025 -1.621 RESID 8 (D): -4.180 -0.254 -5.369 -3.455 -7.219 0.830 RESID 9 (S): -5.849 -0.587 -5.403 -0.607 -2.771 -0.472 RESID 10 (F): -8.025 -0.101 -4.753 -3.488 -0.877 1.052 RESID 11 (G): -6.389 ----- -4.908 -3.200 ----- -0.811 RESID 12 (L): 1.676 -0.943 -3.500 -1.047 -8.331 0.951 RESID 13 (N): -2.285 0.101 -2.154 -2.498 -0.386 1.430 RESID 14 (F): -2.827 -0.048 -7.524 -2.583 -4.003 -1.474 DATA CS_STAT_INFO N RMS: 5.676 ppm Count: 12 Average Difference: 4.349 +/- 3.809 ppm DATA CS_STAT_INFO HA RMS: 0.556 ppm Count: 15 Average Difference: 0.237 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 4.937 ppm Count: 13 Average Difference: 4.732 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 2.883 ppm Count: 13 Average Difference: 2.536 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 4.137 ppm Count: 11 Average Difference: 2.914 +/- 3.080 ppm DATA CS_STAT_INFO HN RMS: 1.031 ppm Count: 12 Average Difference: 0.089 +/- 1.072 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 121.842 -12.942 RESID 2 (F): HA 3.770 3.770 4.976 -1.206 RESID 2 (F): C 170.630 170.630 175.075 -4.445 RESID 2 (F): CA 56.730 56.730 56.910 -0.180 RESID 2 (F): CB 33.800 33.800 39.071 -5.271 RESID 2 (F): H 8.550 8.550 8.729 -0.179 RESID 3 (G): N 103.960 103.960 109.209 -5.249 RESID 3 (G): C 167.560 167.560 172.226 -4.666 RESID 3 (G): CA 43.630 43.630 45.339 -1.709 RESID 3 (G): H 7.740 7.740 7.912 -0.172 RESID 4 (S): N 112.710 112.710 115.237 -2.527 RESID 4 (S): HA 4.410 4.410 4.717 -0.307 RESID 4 (S): C 169.300 169.300 173.575 -4.275 RESID 4 (S): CA 55.710 55.710 58.239 -2.529 RESID 4 (S): CB 62.800 62.800 63.619 -0.819 RESID 4 (S): H 7.410 7.410 8.576 -1.166 RESID 5 (K): N 121.230 121.230 124.915 -3.685 RESID 5 (K): HA 4.910 4.910 4.620 0.290 RESID 5 (K): C 171.240 171.240 173.975 -2.735 RESID 5 (K): CA 49.500 49.500 54.274 -4.774 RESID 5 (K): CB 32.550 32.550 34.224 -1.674 RESID 5 (K): H 8.720 8.720 8.077 0.643 RESID 6 (P): HA 4.170 4.170 4.522 -0.352 RESID 6 (P): C 171.660 171.660 176.477 -4.817 RESID 6 (P): CA 57.770 57.770 62.496 -4.726 RESID 6 (P): CB 29.030 29.030 32.031 -3.001 RESID 7 (L): N 118.170 118.170 118.214 -0.044 RESID 7 (L): HA 4.550 4.550 4.460 0.090 RESID 7 (L): C 170.700 170.700 177.496 -6.796 RESID 7 (L): CA 53.650 53.650 55.784 -2.134 RESID 7 (L): CB 43.770 43.770 41.811 1.959 RESID 7 (L): H 6.700 6.700 8.308 -1.608 RESID 8 (D): N 117.880 117.880 121.618 -3.738 RESID 8 (D): HA 4.620 4.620 4.907 -0.287 RESID 8 (D): C 170.810 170.810 176.366 -5.556 RESID 8 (D): CA 49.060 49.060 52.554 -3.494 RESID 8 (D): CB 36.120 36.120 43.556 -7.436 RESID 8 (D): H 8.960 8.960 7.963 0.997 RESID 9 (S): N 111.550 111.550 116.732 -5.182 RESID 9 (S): HA 3.760 3.760 4.342 -0.582 RESID 9 (S): C 168.880 168.880 174.717 -5.837 RESID 9 (S): CA 59.940 59.940 60.250 -0.310 RESID 9 (S): CB 60.530 60.530 63.532 -3.002 RESID 9 (S): H 8.340 8.340 8.481 -0.141 RESID 10 (F): N 112.500 112.500 121.369 -8.869 RESID 10 (F): HA 4.510 4.510 4.659 -0.149 RESID 10 (F): C 170.450 170.450 174.986 -4.536 RESID 10 (F): CA 53.480 53.480 57.153 -3.673 RESID 10 (F): CB 38.210 38.210 38.465 -0.255 RESID 10 (F): H 8.870 8.870 8.032 0.838 RESID 11 (G): N 104.020 104.020 110.286 -6.266 RESID 11 (G): C 168.060 168.060 173.186 -5.126 RESID 11 (G): CA 42.410 42.410 45.719 -3.309 RESID 11 (G): H 7.240 7.240 7.943 -0.703 RESID 12 (L): N 124.050 124.050 122.377 1.673 RESID 12 (L): HA 3.860 3.860 4.836 -0.976 RESID 12 (L): C 171.980 171.980 175.677 -3.697 RESID 12 (L): CA 52.400 52.400 53.484 -1.084 RESID 12 (L): CB 36.930 36.930 45.116 -8.186 RESID 12 (L): H 8.660 8.660 7.767 0.893 RESID 13 (N): N 118.620 118.620 120.541 -1.921 RESID 13 (N): HA 5.070 5.070 5.044 0.026 RESID 13 (N): C 172.810 172.810 174.993 -2.183 RESID 13 (N): CA 49.660 49.660 52.288 -2.627 RESID 13 (N): CB 40.780 40.780 41.631 -0.851 RESID 13 (N): H 9.640 9.640 8.302 1.338 RESID 14 (F): N 117.930 117.930 119.284 -1.354 RESID 14 (F): HA 4.730 4.730 4.971 -0.241 RESID 14 (F): C 167.230 167.230 174.701 -7.471 RESID 14 (F): CA 54.920 54.920 57.363 -2.443 RESID 14 (F): CB 35.830 35.830 40.001 -4.171 RESID 14 (F): H 6.860 6.860 8.454 -1.594 N HA C CA CB H RESID 3 (G): -5.249 ----- -4.666 -1.709 ----- -0.172 RESID 4 (S): -2.527 -0.307 -4.275 -2.529 -0.819 -1.166 RESID 5 (K): -3.685 0.290 -2.735 -4.774 -1.674 0.643 RESID 6 (P): ----- -0.352 -4.817 -4.726 -3.001 ----- RESID 7 (L): -0.044 0.090 -6.796 -2.134 1.959 -1.608 RESID 8 (D): -3.738 -0.287 -5.556 -3.494 -7.436 0.997 RESID 9 (S): -5.182 -0.582 -5.837 -0.310 -3.002 -0.141 RESID 10 (F): -8.869 -0.149 -4.536 -3.673 -0.255 0.838 RESID 11 (G): -6.266 ----- -5.126 -3.309 ----- -0.703 RESID 12 (L): 1.673 -0.976 -3.697 -1.084 -8.186 0.893 RESID 13 (N): -1.921 0.026 -2.183 -2.627 -0.851 1.338 RESID 14 (F): -1.354 -0.241 -7.471 -2.443 -4.171 -1.594 DATA CS_STAT_INFO N RMS: 5.643 ppm Count: 12 Average Difference: 4.175 +/- 3.964 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 15 Average Difference: 0.257 +/- 0.514 ppm DATA CS_STAT_INFO C RMS: 4.982 ppm Count: 13 Average Difference: 4.780 +/- 1.463 ppm DATA CS_STAT_INFO CA RMS: 2.907 ppm Count: 13 Average Difference: 2.538 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 4.195 ppm Count: 11 Average Difference: 2.973 +/- 3.104 ppm DATA CS_STAT_INFO HN RMS: 0.990 ppm Count: 12 Average Difference: 0.071 +/- 1.031 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 108.900 108.900 122.016 -13.116 RESID 2 (F): HA 3.770 3.770 4.984 -1.214 RESID 2 (F): C 170.630 170.630 175.092 -4.462 RESID 2 (F): CA 56.730 56.730 56.996 -0.266 RESID 2 (F): CB 33.800 33.800 39.076 -5.276 RESID 2 (F): H 8.550 8.550 8.798 -0.248 RESID 3 (G): N 103.960 103.960 109.076 -5.116 RESID 3 (G): C 167.560 167.560 172.321 -4.761 RESID 3 (G): CA 43.630 43.630 45.409 -1.779 RESID 3 (G): H 7.740 7.740 8.128 -0.388 RESID 4 (S): N 112.710 112.710 115.403 -2.693 RESID 4 (S): HA 4.410 4.410 4.645 -0.235 RESID 4 (S): C 169.300 169.300 173.577 -4.277 RESID 4 (S): CA 55.710 55.710 58.435 -2.725 RESID 4 (S): CB 62.800 62.800 63.276 -0.476 RESID 4 (S): H 7.410 7.410 8.573 -1.163 RESID 5 (K): N 121.230 121.230 124.530 -3.300 RESID 5 (K): HA 4.910 4.910 4.664 0.246 RESID 5 (K): C 171.240 171.240 174.098 -2.858 RESID 5 (K): CA 49.500 49.500 53.995 -4.495 RESID 5 (K): CB 32.550 32.550 34.643 -2.093 RESID 5 (K): H 8.720 8.720 7.720 1.000 RESID 6 (P): HA 4.170 4.170 4.490 -0.320 RESID 6 (P): C 171.660 171.660 176.568 -4.908 RESID 6 (P): CA 57.770 57.770 62.472 -4.702 RESID 6 (P): CB 29.030 29.030 32.029 -2.999 RESID 7 (L): N 118.170 118.170 118.343 -0.173 RESID 7 (L): HA 4.550 4.550 4.431 0.119 RESID 7 (L): C 170.700 170.700 177.556 -6.856 RESID 7 (L): CA 53.650 53.650 55.949 -2.299 RESID 7 (L): CB 43.770 43.770 41.748 2.022 RESID 7 (L): H 6.700 6.700 8.309 -1.609 RESID 8 (D): N 117.880 117.880 121.701 -3.821 RESID 8 (D): HA 4.620 4.620 4.815 -0.195 RESID 8 (D): C 170.810 170.810 176.323 -5.513 RESID 8 (D): CA 49.060 49.060 52.882 -3.822 RESID 8 (D): CB 36.120 36.120 43.408 -7.288 RESID 8 (D): H 8.960 8.960 8.029 0.931 RESID 9 (S): N 111.550 111.550 117.746 -6.196 RESID 9 (S): HA 3.760 3.760 4.339 -0.579 RESID 9 (S): C 168.880 168.880 174.890 -6.010 RESID 9 (S): CA 59.940 59.940 60.659 -0.719 RESID 9 (S): CB 60.530 60.530 63.446 -2.916 RESID 9 (S): H 8.340 8.340 8.614 -0.274 RESID 10 (F): N 112.500 112.500 120.561 -8.061 RESID 10 (F): HA 4.510 4.510 4.679 -0.169 RESID 10 (F): C 170.450 170.450 174.899 -4.449 RESID 10 (F): CA 53.480 53.480 57.166 -3.686 RESID 10 (F): CB 38.210 38.210 38.640 -0.430 RESID 10 (F): H 8.870 8.870 7.962 0.908 RESID 11 (G): N 104.020 104.020 110.351 -6.331 RESID 11 (G): C 168.060 168.060 172.625 -4.565 RESID 11 (G): CA 42.410 42.410 45.695 -3.285 RESID 11 (G): H 7.240 7.240 8.041 -0.801 RESID 12 (L): N 124.050 124.050 121.918 2.132 RESID 12 (L): HA 3.860 3.860 4.908 -1.048 RESID 12 (L): C 171.980 171.980 175.703 -3.723 RESID 12 (L): CA 52.400 52.400 53.307 -0.907 RESID 12 (L): CB 36.930 36.930 45.002 -8.072 RESID 12 (L): H 8.660 8.660 7.646 1.014 RESID 13 (N): N 118.620 118.620 120.933 -2.313 RESID 13 (N): HA 5.070 5.070 5.012 0.058 RESID 13 (N): C 172.810 172.810 174.975 -2.165 RESID 13 (N): CA 49.660 49.660 52.535 -2.875 RESID 13 (N): CB 40.780 40.780 41.366 -0.586 RESID 13 (N): H 9.640 9.640 8.254 1.386 RESID 14 (F): N 117.930 117.930 119.479 -1.549 RESID 14 (F): HA 4.730 4.730 4.904 -0.174 RESID 14 (F): C 167.230 167.230 174.757 -7.527 RESID 14 (F): CA 54.920 54.920 57.243 -2.324 RESID 14 (F): CB 35.830 35.830 39.882 -4.052 RESID 14 (F): H 6.860 6.860 8.380 -1.520 N HA C CA CB H RESID 3 (G): -5.116 ----- -4.761 -1.779 ----- -0.388 RESID 4 (S): -2.693 -0.235 -4.277 -2.725 -0.476 -1.163 RESID 5 (K): -3.300 0.246 -2.858 -4.495 -2.093 1.000 RESID 6 (P): ----- -0.320 -4.908 -4.702 -2.999 ----- RESID 7 (L): -0.173 0.119 -6.856 -2.299 2.022 -1.609 RESID 8 (D): -3.821 -0.195 -5.513 -3.822 -7.288 0.931 RESID 9 (S): -6.196 -0.579 -6.010 -0.719 -2.916 -0.274 RESID 10 (F): -8.061 -0.169 -4.449 -3.686 -0.430 0.908 RESID 11 (G): -6.331 ----- -4.565 -3.285 ----- -0.801 RESID 12 (L): 2.132 -1.048 -3.723 -0.907 -8.072 1.014 RESID 13 (N): -2.313 0.058 -2.165 -2.875 -0.586 1.386 RESID 14 (F): -1.549 -0.174 -7.527 -2.324 -4.052 -1.520 DATA CS_STAT_INFO N RMS: 5.677 ppm Count: 12 Average Difference: 4.211 +/- 3.976 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 15 Average Difference: 0.249 +/- 0.523 ppm DATA CS_STAT_INFO C RMS: 4.981 ppm Count: 13 Average Difference: 4.775 +/- 1.474 ppm DATA CS_STAT_INFO CA RMS: 2.938 ppm Count: 13 Average Difference: 2.606 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 4.148 ppm Count: 11 Average Difference: 2.924 +/- 3.085 ppm DATA CS_STAT_INFO HN RMS: 1.034 ppm Count: 12 Average Difference: 0.064 +/- 1.077 ppm