For BMRB entry 25178: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 120.707 5.693 RESID 6 (V): C 173.900 173.900 177.388 -3.488 RESID 6 (V): CA 61.030 61.030 64.656 -3.626 RESID 7 (V): N 126.800 126.800 121.189 5.611 RESID 7 (V): C 173.400 173.400 178.268 -4.868 RESID 7 (V): CA 60.890 60.890 65.709 -4.819 RESID 8 (L): N 130.000 130.000 118.064 11.936 RESID 8 (L): C 174.900 174.900 179.007 -4.107 RESID 8 (L): CA 55.570 55.570 57.359 -1.789 RESID 9 (N): N 128.300 128.300 117.541 10.759 RESID 9 (N): C 173.600 173.600 177.422 -3.822 RESID 9 (N): CA 53.070 53.070 55.941 -2.871 RESID 10 (A): N 129.900 129.900 122.081 7.819 RESID 10 (A): C 173.700 173.700 178.914 -5.214 RESID 10 (A): CA 52.830 52.830 55.197 -2.367 RESID 11 (A): N 122.400 122.400 120.546 1.854 RESID 11 (A): C 175.000 175.000 179.598 -4.598 RESID 11 (A): CA 50.280 50.280 55.171 -4.891 RESID 12 (S): N 120.400 120.400 113.938 6.462 RESID 12 (S): C 174.600 174.600 176.680 -2.080 RESID 12 (S): CA 57.780 57.780 61.557 -3.777 RESID 13 (V): N 126.200 126.200 123.236 2.964 RESID 13 (V): C 174.800 174.800 178.104 -3.304 RESID 13 (V): CA 60.690 60.690 65.517 -4.827 RESID 14 (A): N 125.500 125.500 120.773 4.727 RESID 14 (A): C 171.900 171.900 179.453 -7.553 RESID 14 (A): CA 49.920 49.920 54.316 -4.396 RESID 15 (G): N 107.800 107.800 106.997 0.803 RESID 15 (G): C 174.900 174.900 175.545 -0.645 RESID 15 (G): CA 50.150 50.150 46.833 3.317 RESID 16 (A): N 124.800 124.800 124.450 0.350 RESID 16 (A): C 176.700 176.700 178.823 -2.123 RESID 16 (A): CA 50.510 50.510 54.809 -4.299 RESID 17 (H): N 120.700 120.700 119.016 1.684 RESID 17 (H): C 174.600 174.600 177.602 -3.002 RESID 17 (H): CA 57.940 57.940 59.792 -1.852 RESID 19 (I): N 124.200 124.200 123.439 0.761 RESID 19 (I): C 174.000 174.000 177.869 -3.869 RESID 19 (I): CA 60.010 60.010 62.863 -2.853 RESID 20 (L): N 124.100 124.100 120.959 3.141 RESID 20 (L): C 175.900 175.900 178.814 -2.914 RESID 20 (L): CA 55.050 55.050 58.182 -3.132 RESID 21 (S): N 118.800 118.800 115.779 3.021 RESID 21 (S): C 172.500 172.500 176.829 -4.329 RESID 21 (S): CA 56.690 56.690 61.251 -4.561 RESID 22 (F): N 120.800 120.800 123.715 -2.915 RESID 22 (F): C 178.000 178.000 177.022 0.978 RESID 22 (F): CA 58.880 58.880 61.847 -2.967 RESID 23 (L): N 116.700 116.700 119.360 -2.660 RESID 23 (L): C 174.100 174.100 178.372 -4.272 RESID 23 (L): CA 54.820 54.820 57.918 -3.098 RESID 24 (V): N 129.400 129.400 119.784 9.616 RESID 24 (V): C 175.900 175.900 177.820 -1.920 RESID 24 (V): CA 61.960 61.960 67.021 -5.061 RESID 25 (F): N 120.700 120.700 121.219 -0.519 RESID 25 (F): C 173.400 173.400 176.989 -3.589 RESID 25 (F): CA 54.850 54.850 61.973 -7.123 RESID 26 (F): N 122.600 122.600 119.875 2.725 RESID 26 (F): C 172.700 172.700 177.410 -4.710 RESID 26 (F): CA 57.570 57.570 61.263 -3.692 RESID 27 (S): N 119.500 119.500 114.723 4.777 RESID 27 (S): C 172.900 172.900 177.352 -4.452 RESID 27 (S): CA 57.820 57.820 61.525 -3.705 RESID 28 (A): N 121.900 121.900 123.685 -1.785 RESID 28 (A): C 177.700 177.700 179.307 -1.607 RESID 28 (A): CA 49.910 49.910 54.476 -4.566 RESID 29 (A): N 126.800 126.800 120.994 5.806 RESID 29 (A): C 174.900 174.900 178.557 -3.657 RESID 29 (A): CA 52.170 52.170 54.489 -2.319 RESID 30 (W): N 126.900 126.900 118.202 8.698 RESID 30 (W): C 174.200 174.200 178.714 -4.514 RESID 30 (W): CA 56.210 56.210 60.668 -4.458 RESID 31 (Y): N 122.100 122.100 118.001 4.099 RESID 31 (Y): C 176.900 176.900 178.206 -1.306 RESID 31 (Y): CA 53.790 53.790 61.643 -7.853 RESID 32 (I): N 125.700 125.700 118.716 6.984 RESID 32 (I): C 175.000 175.000 177.774 -2.774 RESID 32 (I): CA 60.740 60.740 64.065 -3.325 RESID 33 (K): N 123.300 123.300 119.003 4.297 RESID 33 (K): C 173.900 173.900 177.851 -3.951 RESID 33 (K): CA 57.940 57.940 58.027 -0.087 RESID 35 (R): N 131.800 131.800 120.097 11.703 RESID 35 (R): C 173.500 173.500 174.433 -0.933 RESID 35 (R): CA 57.950 57.950 55.274 2.676 RESID 36 (L): N 125.700 125.700 124.763 0.937 RESID 36 (L): C 175.400 175.400 176.415 -1.015 RESID 36 (L): CA 56.210 56.210 54.103 2.107 RESID 37 (A): N 123.600 123.600 128.166 -4.566 RESID 37 (A): C 174.300 174.300 176.431 -2.131 RESID 37 (A): CA 56.250 56.250 49.510 6.740 RESID 38 (P): C 174.700 174.700 178.623 -3.923 RESID 38 (P): CA 60.650 60.650 65.259 -4.609 RESID 39 (G): N 106.200 106.200 107.410 -1.210 RESID 39 (G): C 173.500 173.500 176.101 -2.601 RESID 39 (G): CA 50.150 50.150 46.865 3.285 RESID 41 (A): N 127.600 127.600 121.869 5.731 RESID 41 (A): C 174.800 174.800 179.821 -5.021 RESID 41 (A): CA 50.700 50.700 54.864 -4.164 RESID 42 (Y): N 122.400 122.400 118.516 3.884 RESID 42 (Y): C 175.300 175.300 177.997 -2.697 RESID 42 (Y): CA 55.860 55.860 61.755 -5.895 RESID 43 (A): N 129.400 129.400 123.552 5.848 RESID 43 (A): C 175.000 175.000 179.584 -4.584 RESID 43 (A): CA 50.090 50.090 55.241 -5.151 RESID 44 (F): N 123.400 123.400 116.861 6.539 RESID 44 (F): C 172.600 172.600 177.746 -5.146 RESID 44 (F): CA 53.100 53.100 61.880 -8.780 RESID 45 (Y): N 119.800 119.800 120.571 -0.771 RESID 45 (Y): C 176.100 176.100 177.714 -1.614 RESID 45 (Y): CA 54.110 54.110 60.729 -6.619 RESID 47 (V): N 130.500 130.500 119.452 11.048 RESID 47 (V): C 171.200 171.200 176.352 -5.152 RESID 47 (V): CA 62.030 62.030 62.425 -0.395 RESID 48 (W): N 125.200 125.200 122.401 2.799 RESID 49 (P): C 173.600 173.600 178.268 -4.668 RESID 49 (P): CA 60.690 60.690 65.856 -5.166 RESID 50 (L): N 126.800 126.800 116.974 9.826 RESID 50 (L): C 174.100 174.100 178.814 -4.714 RESID 50 (L): CA 53.080 53.080 57.862 -4.782 RESID 51 (L): N 126.500 126.500 118.866 7.634 RESID 51 (L): CA 53.710 53.710 57.430 -3.720 RESID 52 (L): N 126.900 126.900 119.905 6.995 RESID 52 (L): CA 54.240 54.240 58.191 -3.951 RESID 53 (L): N 125.500 125.500 117.695 7.805 RESID 53 (L): CA 53.890 53.890 57.777 -3.887 RESID 54 (L): N 126.200 126.200 120.712 5.488 RESID 54 (L): CA 54.060 54.060 58.017 -3.957 RESID 55 (L): N 126.200 126.200 117.504 8.696 RESID 55 (L): CA 53.750 53.750 57.070 -3.320 RESID 57 (L): N 125.800 125.800 119.036 6.764 RESID 57 (L): CA 53.780 53.780 54.112 -0.332 N HA C CA CB H RESID 7 (V): 5.611 ----- -4.868 -4.819 ----- ----- RESID 8 (L): 11.936 ----- -4.107 -1.789 ----- ----- RESID 9 (N): 10.759 ----- -3.822 -2.871 ----- ----- RESID 10 (A): 7.819 ----- -5.214 -2.367 ----- ----- RESID 11 (A): 1.854 ----- -4.598 -4.891 ----- ----- RESID 12 (S): 6.462 ----- -2.080 -3.777 ----- ----- RESID 13 (V): 2.964 ----- -3.304 -4.827 ----- ----- RESID 14 (A): 4.727 ----- -7.553 -4.396 ----- ----- RESID 15 (G): 0.803 ----- -0.645 3.317 ----- ----- RESID 16 (A): 0.350 ----- -2.123 -4.299 ----- ----- RESID 17 (H): 1.684 ----- -3.002 -1.852 ----- ----- RESID 19 (I): 0.761 ----- -3.869 -2.853 ----- ----- RESID 20 (L): 3.141 ----- -2.914 -3.132 ----- ----- RESID 21 (S): 3.021 ----- -4.329 -4.561 ----- ----- RESID 22 (F): -2.915 ----- 0.978 -2.967 ----- ----- RESID 23 (L): -2.660 ----- -4.272 -3.098 ----- ----- RESID 24 (V): 9.616 ----- -1.920 -5.061 ----- ----- RESID 25 (F): -0.519 ----- -3.589 -7.123 ----- ----- RESID 26 (F): 2.725 ----- -4.710 -3.692 ----- ----- RESID 27 (S): 4.777 ----- -4.452 -3.705 ----- ----- RESID 28 (A): -1.785 ----- -1.607 -4.566 ----- ----- RESID 29 (A): 5.806 ----- -3.657 -2.319 ----- ----- RESID 30 (W): 8.698 ----- -4.514 -4.458 ----- ----- RESID 31 (Y): 4.099 ----- -1.306 -7.853 ----- ----- RESID 32 (I): 6.984 ----- -2.774 -3.325 ----- ----- RESID 33 (K): 4.297 ----- -3.951 -0.087 ----- ----- RESID 35 (R): 11.703 ----- -0.933 2.676 ----- ----- RESID 36 (L): 0.937 ----- -1.015 2.107 ----- ----- RESID 37 (A): -4.566 ----- -2.131 6.740 ----- ----- RESID 38 (P): ----- ----- -3.923 -4.609 ----- ----- RESID 39 (G): -1.210 ----- -2.601 3.285 ----- ----- RESID 41 (A): 5.731 ----- -5.021 -4.164 ----- ----- RESID 42 (Y): 3.884 ----- -2.697 -5.895 ----- ----- RESID 43 (A): 5.848 ----- -4.584 -5.151 ----- ----- RESID 44 (F): 6.539 ----- -5.146 -8.780 ----- ----- RESID 45 (Y): -0.771 ----- -1.614 -6.619 ----- ----- RESID 47 (V): 11.048 ----- -5.152 -0.395 ----- ----- RESID 48 (W): 2.799 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.668 -5.166 ----- ----- RESID 50 (L): 9.826 ----- -4.714 -4.782 ----- ----- RESID 51 (L): 7.634 ----- ----- -3.720 ----- ----- RESID 52 (L): 6.995 ----- ----- -3.951 ----- ----- RESID 53 (L): 7.805 ----- ----- -3.887 ----- ----- RESID 54 (L): 5.488 ----- ----- -3.957 ----- ----- RESID 55 (L): 8.696 ----- ----- -3.320 ----- ----- RESID 57 (L): 6.764 ----- ----- -0.332 ----- ----- DATA CS_STAT_INFO N RMS: 6.055 ppm Count: 45 Average Difference: -4.486 +/- 4.112 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.758 ppm Count: 40 Average Difference: 3.397 +/- 1.628 ppm DATA CS_STAT_INFO CA RMS: 4.315 ppm Count: 46 Average Difference: 3.150 +/- 2.981 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 118.115 8.285 RESID 6 (V): C 173.900 173.900 177.549 -3.649 RESID 6 (V): CA 61.030 61.030 65.128 -4.098 RESID 7 (V): N 126.800 126.800 120.290 6.510 RESID 7 (V): C 173.400 173.400 177.579 -4.179 RESID 7 (V): CA 60.890 60.890 65.391 -4.501 RESID 8 (L): N 130.000 130.000 118.612 11.388 RESID 8 (L): C 174.900 174.900 178.219 -3.319 RESID 8 (L): CA 55.570 55.570 57.307 -1.737 RESID 9 (N): N 128.300 128.300 116.583 11.717 RESID 9 (N): C 173.600 173.600 176.771 -3.171 RESID 9 (N): CA 53.070 53.070 55.656 -2.586 RESID 10 (A): N 129.900 129.900 121.469 8.431 RESID 10 (A): C 173.700 173.700 179.223 -5.523 RESID 10 (A): CA 52.830 52.830 54.858 -2.028 RESID 11 (A): N 122.400 122.400 120.494 1.906 RESID 11 (A): C 175.000 175.000 179.613 -4.613 RESID 11 (A): CA 50.280 50.280 55.224 -4.944 RESID 12 (S): N 120.400 120.400 114.880 5.520 RESID 12 (S): C 174.600 174.600 176.661 -2.061 RESID 12 (S): CA 57.780 57.780 62.252 -4.472 RESID 13 (V): N 126.200 126.200 120.820 5.380 RESID 13 (V): C 174.800 174.800 177.811 -3.011 RESID 13 (V): CA 60.690 60.690 66.052 -5.362 RESID 14 (A): N 125.500 125.500 120.762 4.738 RESID 14 (A): C 171.900 171.900 179.468 -7.568 RESID 14 (A): CA 49.920 49.920 54.340 -4.420 RESID 15 (G): N 107.800 107.800 107.067 0.733 RESID 15 (G): C 174.900 174.900 175.544 -0.644 RESID 15 (G): CA 50.150 50.150 46.834 3.317 RESID 16 (A): N 124.800 124.800 124.443 0.357 RESID 16 (A): C 176.700 176.700 178.813 -2.113 RESID 16 (A): CA 50.510 50.510 54.825 -4.315 RESID 17 (H): N 120.700 120.700 118.999 1.701 RESID 17 (H): C 174.600 174.600 177.598 -2.998 RESID 17 (H): CA 57.940 57.940 59.798 -1.859 RESID 19 (I): N 124.200 124.200 122.349 1.851 RESID 19 (I): C 174.000 174.000 177.628 -3.628 RESID 19 (I): CA 60.010 60.010 64.543 -4.533 RESID 20 (L): N 124.100 124.100 120.577 3.523 RESID 20 (L): C 175.900 175.900 178.444 -2.544 RESID 20 (L): CA 55.050 55.050 57.872 -2.822 RESID 21 (S): N 118.800 118.800 115.602 3.198 RESID 21 (S): C 172.500 172.500 176.373 -3.873 RESID 21 (S): CA 56.690 56.690 60.931 -4.241 RESID 22 (F): N 120.800 120.800 123.311 -2.511 RESID 22 (F): C 178.000 178.000 177.043 0.957 RESID 22 (F): CA 58.880 58.880 61.757 -2.877 RESID 23 (L): N 116.700 116.700 119.727 -3.027 RESID 23 (L): C 174.100 174.100 178.253 -4.153 RESID 23 (L): CA 54.820 54.820 57.875 -3.055 RESID 24 (V): N 129.400 129.400 120.042 9.358 RESID 24 (V): C 175.900 175.900 178.356 -2.456 RESID 24 (V): CA 61.960 61.960 66.796 -4.836 RESID 25 (F): N 120.700 120.700 121.083 -0.383 RESID 25 (F): C 173.400 173.400 176.986 -3.586 RESID 25 (F): CA 54.850 54.850 61.825 -6.975 RESID 26 (F): N 122.600 122.600 120.161 2.439 RESID 26 (F): C 172.700 172.700 177.177 -4.477 RESID 26 (F): CA 57.570 57.570 61.337 -3.767 RESID 27 (S): N 119.500 119.500 114.805 4.695 RESID 27 (S): C 172.900 172.900 176.904 -4.004 RESID 27 (S): CA 57.820 57.820 61.593 -3.773 RESID 28 (A): N 121.900 121.900 123.909 -2.009 RESID 28 (A): C 177.700 177.700 178.890 -1.190 RESID 28 (A): CA 49.910 49.910 54.290 -4.380 RESID 29 (A): N 126.800 126.800 121.934 4.866 RESID 29 (A): C 174.900 174.900 179.054 -4.154 RESID 29 (A): CA 52.170 52.170 54.745 -2.575 RESID 30 (W): N 126.900 126.900 117.794 9.106 RESID 30 (W): C 174.200 174.200 178.192 -3.992 RESID 30 (W): CA 56.210 56.210 61.007 -4.797 RESID 31 (Y): N 122.100 122.100 120.008 2.092 RESID 31 (Y): C 176.900 176.900 177.003 -0.103 RESID 31 (Y): CA 53.790 53.790 61.242 -7.452 RESID 32 (I): N 125.700 125.700 117.742 7.958 RESID 32 (I): C 175.000 175.000 178.059 -3.059 RESID 32 (I): CA 60.740 60.740 64.157 -3.417 RESID 33 (K): N 123.300 123.300 119.549 3.751 RESID 33 (K): C 173.900 173.900 177.624 -3.724 RESID 33 (K): CA 57.940 57.940 57.952 -0.012 RESID 35 (R): N 131.800 131.800 123.090 8.710 RESID 35 (R): C 173.500 173.500 174.692 -1.192 RESID 35 (R): CA 57.950 57.950 55.617 2.333 RESID 36 (L): N 125.700 125.700 126.280 -0.580 RESID 36 (L): C 175.400 175.400 175.920 -0.520 RESID 36 (L): CA 56.210 56.210 54.757 1.453 RESID 37 (A): N 123.600 123.600 130.545 -6.945 RESID 37 (A): C 174.300 174.300 175.830 -1.530 RESID 37 (A): CA 56.250 56.250 51.078 5.172 RESID 38 (P): C 174.700 174.700 178.488 -3.788 RESID 38 (P): CA 60.650 60.650 65.031 -4.381 RESID 39 (G): N 106.200 106.200 107.516 -1.316 RESID 39 (G): C 173.500 173.500 175.897 -2.397 RESID 39 (G): CA 50.150 50.150 46.801 3.349 RESID 41 (A): N 127.600 127.600 121.798 5.802 RESID 41 (A): C 174.800 174.800 179.805 -5.005 RESID 41 (A): CA 50.700 50.700 54.774 -4.074 RESID 42 (Y): N 122.400 122.400 118.365 4.035 RESID 42 (Y): C 175.300 175.300 177.931 -2.631 RESID 42 (Y): CA 55.860 55.860 61.637 -5.777 RESID 43 (A): N 129.400 129.400 123.461 5.939 RESID 43 (A): C 175.000 175.000 179.564 -4.564 RESID 43 (A): CA 50.090 50.090 55.164 -5.074 RESID 44 (F): N 123.400 123.400 116.607 6.793 RESID 44 (F): C 172.600 172.600 177.511 -4.911 RESID 44 (F): CA 53.100 53.100 61.851 -8.751 RESID 45 (Y): N 119.800 119.800 120.918 -1.118 RESID 45 (Y): C 176.100 176.100 177.708 -1.608 RESID 45 (Y): CA 54.110 54.110 60.888 -6.778 RESID 47 (V): N 130.500 130.500 118.815 11.685 RESID 47 (V): C 171.200 171.200 176.807 -5.607 RESID 47 (V): CA 62.030 62.030 63.499 -1.469 RESID 48 (W): N 125.200 125.200 122.640 2.560 RESID 49 (P): C 173.600 173.600 178.009 -4.409 RESID 49 (P): CA 60.690 60.690 65.659 -4.968 RESID 50 (L): N 126.800 126.800 118.535 8.265 RESID 50 (L): C 174.100 174.100 178.345 -4.245 RESID 50 (L): CA 53.080 53.080 57.822 -4.742 RESID 51 (L): N 126.500 126.500 119.343 7.157 RESID 51 (L): CA 53.710 53.710 57.484 -3.774 RESID 52 (L): N 126.900 126.900 120.170 6.730 RESID 52 (L): CA 54.240 54.240 58.059 -3.819 RESID 53 (L): N 125.500 125.500 118.643 6.857 RESID 53 (L): CA 53.890 53.890 57.831 -3.941 RESID 54 (L): N 126.200 126.200 120.574 5.626 RESID 54 (L): CA 54.060 54.060 58.340 -4.279 RESID 55 (L): N 126.200 126.200 117.469 8.731 RESID 55 (L): CA 53.750 53.750 56.952 -3.202 RESID 57 (L): N 125.800 125.800 119.269 6.531 RESID 57 (L): CA 53.780 53.780 54.376 -0.596 N HA C CA CB H RESID 7 (V): 6.510 ----- -4.179 -4.501 ----- ----- RESID 8 (L): 11.388 ----- -3.319 -1.737 ----- ----- RESID 9 (N): 11.717 ----- -3.171 -2.586 ----- ----- RESID 10 (A): 8.431 ----- -5.523 -2.028 ----- ----- RESID 11 (A): 1.906 ----- -4.613 -4.944 ----- ----- RESID 12 (S): 5.520 ----- -2.061 -4.472 ----- ----- RESID 13 (V): 5.380 ----- -3.011 -5.362 ----- ----- RESID 14 (A): 4.738 ----- -7.568 -4.420 ----- ----- RESID 15 (G): 0.733 ----- -0.644 3.317 ----- ----- RESID 16 (A): 0.357 ----- -2.113 -4.315 ----- ----- RESID 17 (H): 1.701 ----- -2.998 -1.859 ----- ----- RESID 19 (I): 1.851 ----- -3.628 -4.533 ----- ----- RESID 20 (L): 3.523 ----- -2.544 -2.822 ----- ----- RESID 21 (S): 3.198 ----- -3.873 -4.241 ----- ----- RESID 22 (F): -2.511 ----- 0.957 -2.877 ----- ----- RESID 23 (L): -3.027 ----- -4.153 -3.055 ----- ----- RESID 24 (V): 9.358 ----- -2.456 -4.836 ----- ----- RESID 25 (F): -0.383 ----- -3.586 -6.975 ----- ----- RESID 26 (F): 2.439 ----- -4.477 -3.767 ----- ----- RESID 27 (S): 4.695 ----- -4.004 -3.773 ----- ----- RESID 28 (A): -2.009 ----- -1.190 -4.380 ----- ----- RESID 29 (A): 4.866 ----- -4.154 -2.575 ----- ----- RESID 30 (W): 9.106 ----- -3.992 -4.797 ----- ----- RESID 31 (Y): 2.092 ----- -0.103 -7.452 ----- ----- RESID 32 (I): 7.958 ----- -3.059 -3.417 ----- ----- RESID 33 (K): 3.751 ----- -3.724 -0.012 ----- ----- RESID 35 (R): 8.710 ----- -1.192 2.333 ----- ----- RESID 36 (L): -0.580 ----- -0.520 1.453 ----- ----- RESID 37 (A): -6.945 ----- -1.530 5.172 ----- ----- RESID 38 (P): ----- ----- -3.788 -4.381 ----- ----- RESID 39 (G): -1.316 ----- -2.397 3.349 ----- ----- RESID 41 (A): 5.802 ----- -5.005 -4.074 ----- ----- RESID 42 (Y): 4.035 ----- -2.631 -5.777 ----- ----- RESID 43 (A): 5.939 ----- -4.564 -5.074 ----- ----- RESID 44 (F): 6.793 ----- -4.911 -8.751 ----- ----- RESID 45 (Y): -1.118 ----- -1.608 -6.778 ----- ----- RESID 47 (V): 11.685 ----- -5.607 -1.469 ----- ----- RESID 48 (W): 2.560 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.409 -4.968 ----- ----- RESID 50 (L): 8.265 ----- -4.245 -4.742 ----- ----- RESID 51 (L): 7.157 ----- ----- -3.774 ----- ----- RESID 52 (L): 6.730 ----- ----- -3.819 ----- ----- RESID 53 (L): 6.857 ----- ----- -3.941 ----- ----- RESID 54 (L): 5.626 ----- ----- -4.279 ----- ----- RESID 55 (L): 8.731 ----- ----- -3.202 ----- ----- RESID 57 (L): 6.531 ----- ----- -0.596 ----- ----- DATA CS_STAT_INFO N RMS: 6.059 ppm Count: 45 Average Difference: -4.379 +/- 4.235 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.627 ppm Count: 40 Average Difference: 3.231 +/- 1.669 ppm DATA CS_STAT_INFO CA RMS: 4.281 ppm Count: 46 Average Difference: 3.257 +/- 2.808 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 121.548 4.852 RESID 6 (V): C 173.900 173.900 177.676 -3.776 RESID 6 (V): CA 61.030 61.030 65.139 -4.109 RESID 7 (V): N 126.800 126.800 117.561 9.239 RESID 7 (V): C 173.400 173.400 177.013 -3.613 RESID 7 (V): CA 60.890 60.890 65.454 -4.564 RESID 8 (L): N 130.000 130.000 118.509 11.491 RESID 8 (L): C 174.900 174.900 178.808 -3.908 RESID 8 (L): CA 55.570 55.570 57.276 -1.706 RESID 9 (N): N 128.300 128.300 116.818 11.482 RESID 9 (N): C 173.600 173.600 176.802 -3.202 RESID 9 (N): CA 53.070 53.070 55.193 -2.123 RESID 10 (A): N 129.900 129.900 122.096 7.804 RESID 10 (A): C 173.700 173.700 179.130 -5.430 RESID 10 (A): CA 52.830 52.830 54.873 -2.043 RESID 11 (A): N 122.400 122.400 120.843 1.557 RESID 11 (A): C 175.000 175.000 179.893 -4.893 RESID 11 (A): CA 50.280 50.280 54.874 -4.594 RESID 12 (S): N 120.400 120.400 114.848 5.552 RESID 12 (S): C 174.600 174.600 176.498 -1.898 RESID 12 (S): CA 57.780 57.780 62.083 -4.303 RESID 13 (V): N 126.200 126.200 121.541 4.659 RESID 13 (V): C 174.800 174.800 177.539 -2.739 RESID 13 (V): CA 60.690 60.690 65.737 -5.047 RESID 14 (A): N 125.500 125.500 120.627 4.873 RESID 14 (A): C 171.900 171.900 179.389 -7.489 RESID 14 (A): CA 49.920 49.920 54.277 -4.357 RESID 15 (G): N 107.800 107.800 107.103 0.697 RESID 15 (G): C 174.900 174.900 175.533 -0.633 RESID 15 (G): CA 50.150 50.150 46.830 3.321 RESID 16 (A): N 124.800 124.800 124.397 0.403 RESID 16 (A): C 176.700 176.700 178.820 -2.120 RESID 16 (A): CA 50.510 50.510 54.820 -4.310 RESID 17 (H): N 120.700 120.700 118.976 1.724 RESID 17 (H): C 174.600 174.600 177.584 -2.984 RESID 17 (H): CA 57.940 57.940 59.766 -1.826 RESID 19 (I): N 124.200 124.200 122.408 1.792 RESID 19 (I): C 174.000 174.000 178.136 -4.136 RESID 19 (I): CA 60.010 60.010 62.681 -2.671 RESID 20 (L): N 124.100 124.100 121.649 2.451 RESID 20 (L): C 175.900 175.900 178.820 -2.920 RESID 20 (L): CA 55.050 55.050 58.260 -3.210 RESID 21 (S): N 118.800 118.800 115.940 2.860 RESID 21 (S): C 172.500 172.500 176.886 -4.386 RESID 21 (S): CA 56.690 56.690 62.533 -5.843 RESID 22 (F): N 120.800 120.800 122.990 -2.190 RESID 22 (F): C 178.000 178.000 177.389 0.611 RESID 22 (F): CA 58.880 58.880 61.403 -2.523 RESID 23 (L): N 116.700 116.700 120.914 -4.214 RESID 23 (L): C 174.100 174.100 178.722 -4.622 RESID 23 (L): CA 54.820 54.820 57.890 -3.070 RESID 24 (V): N 129.400 129.400 119.726 9.674 RESID 24 (V): C 175.900 175.900 178.166 -2.266 RESID 24 (V): CA 61.960 61.960 66.921 -4.960 RESID 25 (F): N 120.700 120.700 121.427 -0.727 RESID 25 (F): C 173.400 173.400 177.004 -3.604 RESID 25 (F): CA 54.850 54.850 62.094 -7.244 RESID 26 (F): N 122.600 122.600 119.347 3.253 RESID 26 (F): C 172.700 172.700 177.083 -4.383 RESID 26 (F): CA 57.570 57.570 61.753 -4.183 RESID 27 (S): N 119.500 119.500 115.147 4.353 RESID 27 (S): C 172.900 172.900 176.672 -3.772 RESID 27 (S): CA 57.820 57.820 61.646 -3.826 RESID 28 (A): N 121.900 121.900 123.130 -1.230 RESID 28 (A): C 177.700 177.700 178.856 -1.156 RESID 28 (A): CA 49.910 49.910 54.304 -4.394 RESID 29 (A): N 126.800 126.800 121.931 4.869 RESID 29 (A): C 174.900 174.900 179.014 -4.114 RESID 29 (A): CA 52.170 52.170 54.694 -2.524 RESID 30 (W): N 126.900 126.900 117.753 9.147 RESID 30 (W): C 174.200 174.200 178.164 -3.964 RESID 30 (W): CA 56.210 56.210 60.929 -4.719 RESID 31 (Y): N 122.100 122.100 120.029 2.071 RESID 31 (Y): C 176.900 176.900 177.011 -0.111 RESID 31 (Y): CA 53.790 53.790 61.239 -7.449 RESID 32 (I): N 125.700 125.700 117.690 8.010 RESID 32 (I): C 175.000 175.000 178.053 -3.053 RESID 32 (I): CA 60.740 60.740 64.128 -3.388 RESID 33 (K): N 123.300 123.300 119.790 3.510 RESID 33 (K): C 173.900 173.900 177.438 -3.538 RESID 33 (K): CA 57.940 57.940 57.793 0.147 RESID 35 (R): N 131.800 131.800 122.608 9.192 RESID 35 (R): C 173.500 173.500 174.763 -1.263 RESID 35 (R): CA 57.950 57.950 55.576 2.374 RESID 36 (L): N 125.700 125.700 125.582 0.118 RESID 36 (L): C 175.400 175.400 176.372 -0.972 RESID 36 (L): CA 56.210 56.210 54.786 1.424 RESID 37 (A): N 123.600 123.600 129.866 -6.266 RESID 37 (A): C 174.300 174.300 175.980 -1.680 RESID 37 (A): CA 56.250 56.250 50.936 5.314 RESID 38 (P): C 174.700 174.700 178.419 -3.719 RESID 38 (P): CA 60.650 60.650 65.012 -4.362 RESID 39 (G): N 106.200 106.200 107.658 -1.458 RESID 39 (G): C 173.500 173.500 175.884 -2.384 RESID 39 (G): CA 50.150 50.150 46.889 3.261 RESID 41 (A): N 127.600 127.600 122.315 5.285 RESID 41 (A): C 174.800 174.800 179.315 -4.515 RESID 41 (A): CA 50.700 50.700 54.854 -4.154 RESID 42 (Y): N 122.400 122.400 120.697 1.703 RESID 42 (Y): C 175.300 175.300 177.549 -2.249 RESID 42 (Y): CA 55.860 55.860 61.652 -5.792 RESID 43 (A): N 129.400 129.400 122.049 7.351 RESID 43 (A): C 175.000 175.000 179.485 -4.485 RESID 43 (A): CA 50.090 50.090 55.074 -4.984 RESID 44 (F): N 123.400 123.400 119.478 3.922 RESID 44 (F): C 172.600 172.600 177.057 -4.457 RESID 44 (F): CA 53.100 53.100 61.540 -8.440 RESID 45 (Y): N 119.800 119.800 119.780 0.020 RESID 45 (Y): C 176.100 176.100 178.002 -1.902 RESID 45 (Y): CA 54.110 54.110 61.136 -7.026 RESID 47 (V): N 130.500 130.500 120.478 10.022 RESID 47 (V): C 171.200 171.200 176.609 -5.409 RESID 47 (V): CA 62.030 62.030 63.954 -1.924 RESID 48 (W): N 125.200 125.200 120.539 4.661 RESID 49 (P): C 173.600 173.600 178.144 -4.544 RESID 49 (P): CA 60.690 60.690 65.364 -4.674 RESID 50 (L): N 126.800 126.800 119.838 6.962 RESID 50 (L): C 174.100 174.100 178.917 -4.817 RESID 50 (L): CA 53.080 53.080 57.264 -4.184 RESID 51 (L): N 126.500 126.500 120.397 6.103 RESID 51 (L): CA 53.710 53.710 57.786 -4.076 RESID 52 (L): N 126.900 126.900 120.389 6.511 RESID 52 (L): CA 54.240 54.240 58.195 -3.955 RESID 53 (L): N 125.500 125.500 118.933 6.567 RESID 53 (L): CA 53.890 53.890 58.209 -4.319 RESID 54 (L): N 126.200 126.200 120.846 5.354 RESID 54 (L): CA 54.060 54.060 57.944 -3.884 RESID 55 (L): N 126.200 126.200 120.417 5.783 RESID 55 (L): CA 53.750 53.750 56.674 -2.924 RESID 57 (L): N 125.800 125.800 120.094 5.706 RESID 57 (L): CA 53.780 53.780 54.109 -0.329 N HA C CA CB H RESID 7 (V): 9.239 ----- -3.613 -4.564 ----- ----- RESID 8 (L): 11.491 ----- -3.908 -1.706 ----- ----- RESID 9 (N): 11.482 ----- -3.202 -2.123 ----- ----- RESID 10 (A): 7.804 ----- -5.430 -2.043 ----- ----- RESID 11 (A): 1.557 ----- -4.893 -4.594 ----- ----- RESID 12 (S): 5.552 ----- -1.898 -4.303 ----- ----- RESID 13 (V): 4.659 ----- -2.739 -5.047 ----- ----- RESID 14 (A): 4.873 ----- -7.489 -4.357 ----- ----- RESID 15 (G): 0.697 ----- -0.633 3.321 ----- ----- RESID 16 (A): 0.403 ----- -2.120 -4.310 ----- ----- RESID 17 (H): 1.724 ----- -2.984 -1.826 ----- ----- RESID 19 (I): 1.792 ----- -4.136 -2.671 ----- ----- RESID 20 (L): 2.451 ----- -2.920 -3.210 ----- ----- RESID 21 (S): 2.860 ----- -4.386 -5.843 ----- ----- RESID 22 (F): -2.190 ----- 0.611 -2.523 ----- ----- RESID 23 (L): -4.214 ----- -4.622 -3.070 ----- ----- RESID 24 (V): 9.674 ----- -2.266 -4.960 ----- ----- RESID 25 (F): -0.727 ----- -3.604 -7.244 ----- ----- RESID 26 (F): 3.253 ----- -4.383 -4.183 ----- ----- RESID 27 (S): 4.353 ----- -3.772 -3.826 ----- ----- RESID 28 (A): -1.230 ----- -1.156 -4.394 ----- ----- RESID 29 (A): 4.869 ----- -4.114 -2.524 ----- ----- RESID 30 (W): 9.147 ----- -3.964 -4.719 ----- ----- RESID 31 (Y): 2.071 ----- -0.111 -7.449 ----- ----- RESID 32 (I): 8.010 ----- -3.053 -3.388 ----- ----- RESID 33 (K): 3.510 ----- -3.538 0.147 ----- ----- RESID 35 (R): 9.192 ----- -1.263 2.374 ----- ----- RESID 36 (L): 0.118 ----- -0.972 1.424 ----- ----- RESID 37 (A): -6.266 ----- -1.680 5.314 ----- ----- RESID 38 (P): ----- ----- -3.719 -4.362 ----- ----- RESID 39 (G): -1.458 ----- -2.384 3.261 ----- ----- RESID 41 (A): 5.285 ----- -4.515 -4.154 ----- ----- RESID 42 (Y): 1.703 ----- -2.249 -5.792 ----- ----- RESID 43 (A): 7.351 ----- -4.485 -4.984 ----- ----- RESID 44 (F): 3.922 ----- -4.457 -8.440 ----- ----- RESID 45 (Y): 0.020 ----- -1.902 -7.026 ----- ----- RESID 47 (V): 10.022 ----- -5.409 -1.924 ----- ----- RESID 48 (W): 4.661 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.544 -4.674 ----- ----- RESID 50 (L): 6.962 ----- -4.817 -4.184 ----- ----- RESID 51 (L): 6.103 ----- ----- -4.076 ----- ----- RESID 52 (L): 6.511 ----- ----- -3.955 ----- ----- RESID 53 (L): 6.567 ----- ----- -4.319 ----- ----- RESID 54 (L): 5.354 ----- ----- -3.884 ----- ----- RESID 55 (L): 5.783 ----- ----- -2.924 ----- ----- RESID 57 (L): 5.706 ----- ----- -0.329 ----- ----- DATA CS_STAT_INFO N RMS: 5.742 ppm Count: 45 Average Difference: -4.122 +/- 4.042 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.634 ppm Count: 40 Average Difference: 3.262 +/- 1.622 ppm DATA CS_STAT_INFO CA RMS: 4.267 ppm Count: 46 Average Difference: 3.221 +/- 2.829 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 120.588 5.812 RESID 6 (V): C 173.900 173.900 177.097 -3.197 RESID 6 (V): CA 61.030 61.030 65.202 -4.172 RESID 7 (V): N 126.800 126.800 117.251 9.549 RESID 7 (V): C 173.400 173.400 177.628 -4.228 RESID 7 (V): CA 60.890 60.890 65.876 -4.986 RESID 8 (L): N 130.000 130.000 119.158 10.842 RESID 8 (L): C 174.900 174.900 179.006 -4.106 RESID 8 (L): CA 55.570 55.570 57.211 -1.641 RESID 9 (N): N 128.300 128.300 117.467 10.833 RESID 9 (N): C 173.600 173.600 176.757 -3.157 RESID 9 (N): CA 53.070 53.070 55.432 -2.362 RESID 10 (A): N 129.900 129.900 122.175 7.725 RESID 10 (A): C 173.700 173.700 179.149 -5.449 RESID 10 (A): CA 52.830 52.830 54.894 -2.064 RESID 11 (A): N 122.400 122.400 120.753 1.647 RESID 11 (A): C 175.000 175.000 179.647 -4.647 RESID 11 (A): CA 50.280 50.280 54.918 -4.638 RESID 12 (S): N 120.400 120.400 114.415 5.985 RESID 12 (S): C 174.600 174.600 176.841 -2.241 RESID 12 (S): CA 57.780 57.780 61.677 -3.897 RESID 13 (V): N 126.200 126.200 121.363 4.837 RESID 13 (V): C 174.800 174.800 178.419 -3.619 RESID 13 (V): CA 60.690 60.690 65.862 -5.172 RESID 14 (A): N 125.500 125.500 121.235 4.265 RESID 14 (A): C 171.900 171.900 179.659 -7.759 RESID 14 (A): CA 49.920 49.920 54.481 -4.561 RESID 15 (G): N 107.800 107.800 105.941 1.859 RESID 15 (G): C 174.900 174.900 175.537 -0.637 RESID 15 (G): CA 50.150 50.150 46.697 3.453 RESID 16 (A): N 124.800 124.800 123.721 1.079 RESID 16 (A): C 176.700 176.700 178.574 -1.874 RESID 16 (A): CA 50.510 50.510 54.469 -3.959 RESID 17 (H): N 120.700 120.700 118.527 2.173 RESID 17 (H): C 174.600 174.600 177.403 -2.803 RESID 17 (H): CA 57.940 57.940 60.441 -2.501 RESID 19 (I): N 124.200 124.200 122.916 1.284 RESID 19 (I): C 174.000 174.000 177.921 -3.921 RESID 19 (I): CA 60.010 60.010 64.814 -4.804 RESID 20 (L): N 124.100 124.100 119.966 4.134 RESID 20 (L): C 175.900 175.900 179.015 -3.115 RESID 20 (L): CA 55.050 55.050 58.223 -3.173 RESID 21 (S): N 118.800 118.800 115.681 3.119 RESID 21 (S): C 172.500 172.500 176.423 -3.923 RESID 21 (S): CA 56.690 56.690 61.881 -5.191 RESID 22 (F): N 120.800 120.800 122.398 -1.598 RESID 22 (F): C 178.000 178.000 177.191 0.809 RESID 22 (F): CA 58.880 58.880 61.363 -2.483 RESID 23 (L): N 116.700 116.700 120.787 -4.087 RESID 23 (L): C 174.100 174.100 178.561 -4.461 RESID 23 (L): CA 54.820 54.820 58.384 -3.564 RESID 24 (V): N 129.400 129.400 119.273 10.127 RESID 24 (V): C 175.900 175.900 177.866 -1.966 RESID 24 (V): CA 61.960 61.960 66.738 -4.778 RESID 25 (F): N 120.700 120.700 121.786 -1.086 RESID 25 (F): C 173.400 173.400 176.986 -3.586 RESID 25 (F): CA 54.850 54.850 62.114 -7.264 RESID 26 (F): N 122.600 122.600 119.125 3.475 RESID 26 (F): C 172.700 172.700 177.111 -4.411 RESID 26 (F): CA 57.570 57.570 61.571 -4.001 RESID 27 (S): N 119.500 119.500 114.566 4.934 RESID 27 (S): C 172.900 172.900 176.753 -3.853 RESID 27 (S): CA 57.820 57.820 61.515 -3.695 RESID 28 (A): N 121.900 121.900 122.886 -0.986 RESID 28 (A): C 177.700 177.700 178.943 -1.243 RESID 28 (A): CA 49.910 49.910 54.299 -4.389 RESID 29 (A): N 126.800 126.800 121.886 4.914 RESID 29 (A): C 174.900 174.900 178.996 -4.096 RESID 29 (A): CA 52.170 52.170 54.654 -2.484 RESID 30 (W): N 126.900 126.900 117.224 9.676 RESID 30 (W): C 174.200 174.200 178.302 -4.102 RESID 30 (W): CA 56.210 56.210 61.029 -4.819 RESID 31 (Y): N 122.100 122.100 120.201 1.899 RESID 31 (Y): C 176.900 176.900 176.838 0.062 RESID 31 (Y): CA 53.790 53.790 61.203 -7.413 RESID 32 (I): N 125.700 125.700 117.393 8.307 RESID 32 (I): C 175.000 175.000 178.419 -3.419 RESID 32 (I): CA 60.740 60.740 63.259 -2.519 RESID 33 (K): N 123.300 123.300 118.131 5.169 RESID 33 (K): C 173.900 173.900 177.860 -3.960 RESID 33 (K): CA 57.940 57.940 56.902 1.038 RESID 35 (R): N 131.800 131.800 119.852 11.948 RESID 35 (R): C 173.500 173.500 174.834 -1.334 RESID 35 (R): CA 57.950 57.950 54.531 3.419 RESID 36 (L): N 125.700 125.700 125.195 0.505 RESID 36 (L): C 175.400 175.400 176.223 -0.823 RESID 36 (L): CA 56.210 56.210 55.102 1.108 RESID 37 (A): N 123.600 123.600 129.994 -6.394 RESID 37 (A): C 174.300 174.300 176.127 -1.827 RESID 37 (A): CA 56.250 56.250 51.153 5.097 RESID 38 (P): C 174.700 174.700 178.587 -3.887 RESID 38 (P): CA 60.650 60.650 65.095 -4.445 RESID 39 (G): N 106.200 106.200 107.481 -1.281 RESID 39 (G): C 173.500 173.500 176.116 -2.616 RESID 39 (G): CA 50.150 50.150 46.913 3.237 RESID 41 (A): N 127.600 127.600 121.841 5.759 RESID 41 (A): C 174.800 174.800 179.826 -5.026 RESID 41 (A): CA 50.700 50.700 54.861 -4.161 RESID 42 (Y): N 122.400 122.400 118.532 3.868 RESID 42 (Y): C 175.300 175.300 178.027 -2.727 RESID 42 (Y): CA 55.860 55.860 61.859 -5.999 RESID 43 (A): N 129.400 129.400 123.151 6.249 RESID 43 (A): C 175.000 175.000 179.307 -4.307 RESID 43 (A): CA 50.090 50.090 55.154 -5.064 RESID 44 (F): N 123.400 123.400 115.716 7.684 RESID 44 (F): C 172.600 172.600 178.250 -5.650 RESID 44 (F): CA 53.100 53.100 61.530 -8.430 RESID 45 (Y): N 119.800 119.800 122.107 -2.307 RESID 45 (Y): C 176.100 176.100 178.228 -2.128 RESID 45 (Y): CA 54.110 54.110 61.655 -7.545 RESID 47 (V): N 130.500 130.500 120.233 10.267 RESID 47 (V): C 171.200 171.200 176.734 -5.534 RESID 47 (V): CA 62.030 62.030 64.204 -2.174 RESID 48 (W): N 125.200 125.200 120.892 4.308 RESID 49 (P): C 173.600 173.600 178.327 -4.727 RESID 49 (P): CA 60.690 60.690 65.368 -4.678 RESID 50 (L): N 126.800 126.800 119.920 6.880 RESID 50 (L): C 174.100 174.100 178.504 -4.404 RESID 50 (L): CA 53.080 53.080 57.493 -4.413 RESID 51 (L): N 126.500 126.500 119.022 7.478 RESID 51 (L): CA 53.710 53.710 57.880 -4.170 RESID 52 (L): N 126.900 126.900 118.570 8.330 RESID 52 (L): CA 54.240 54.240 58.125 -3.885 RESID 53 (L): N 125.500 125.500 118.774 6.726 RESID 53 (L): CA 53.890 53.890 57.595 -3.705 RESID 54 (L): N 126.200 126.200 120.730 5.470 RESID 54 (L): CA 54.060 54.060 57.959 -3.899 RESID 55 (L): N 126.200 126.200 119.438 6.762 RESID 55 (L): CA 53.750 53.750 56.880 -3.130 RESID 57 (L): N 125.800 125.800 119.184 6.616 RESID 57 (L): CA 53.780 53.780 54.419 -0.639 N HA C CA CB H RESID 7 (V): 9.549 ----- -4.228 -4.986 ----- ----- RESID 8 (L): 10.842 ----- -4.106 -1.641 ----- ----- RESID 9 (N): 10.833 ----- -3.157 -2.362 ----- ----- RESID 10 (A): 7.725 ----- -5.449 -2.064 ----- ----- RESID 11 (A): 1.647 ----- -4.647 -4.638 ----- ----- RESID 12 (S): 5.985 ----- -2.241 -3.897 ----- ----- RESID 13 (V): 4.837 ----- -3.619 -5.172 ----- ----- RESID 14 (A): 4.265 ----- -7.759 -4.561 ----- ----- RESID 15 (G): 1.859 ----- -0.637 3.453 ----- ----- RESID 16 (A): 1.079 ----- -1.874 -3.959 ----- ----- RESID 17 (H): 2.173 ----- -2.803 -2.501 ----- ----- RESID 19 (I): 1.284 ----- -3.921 -4.804 ----- ----- RESID 20 (L): 4.134 ----- -3.115 -3.173 ----- ----- RESID 21 (S): 3.119 ----- -3.923 -5.191 ----- ----- RESID 22 (F): -1.598 ----- 0.809 -2.483 ----- ----- RESID 23 (L): -4.087 ----- -4.461 -3.564 ----- ----- RESID 24 (V): 10.127 ----- -1.966 -4.778 ----- ----- RESID 25 (F): -1.086 ----- -3.586 -7.264 ----- ----- RESID 26 (F): 3.475 ----- -4.411 -4.001 ----- ----- RESID 27 (S): 4.934 ----- -3.853 -3.695 ----- ----- RESID 28 (A): -0.986 ----- -1.243 -4.389 ----- ----- RESID 29 (A): 4.914 ----- -4.096 -2.484 ----- ----- RESID 30 (W): 9.676 ----- -4.102 -4.819 ----- ----- RESID 31 (Y): 1.899 ----- 0.062 -7.413 ----- ----- RESID 32 (I): 8.307 ----- -3.419 -2.519 ----- ----- RESID 33 (K): 5.169 ----- -3.960 1.038 ----- ----- RESID 35 (R): 11.948 ----- -1.334 3.419 ----- ----- RESID 36 (L): 0.505 ----- -0.823 1.108 ----- ----- RESID 37 (A): -6.394 ----- -1.827 5.097 ----- ----- RESID 38 (P): ----- ----- -3.887 -4.445 ----- ----- RESID 39 (G): -1.281 ----- -2.616 3.237 ----- ----- RESID 41 (A): 5.759 ----- -5.026 -4.161 ----- ----- RESID 42 (Y): 3.868 ----- -2.727 -5.999 ----- ----- RESID 43 (A): 6.249 ----- -4.307 -5.064 ----- ----- RESID 44 (F): 7.684 ----- -5.650 -8.430 ----- ----- RESID 45 (Y): -2.307 ----- -2.128 -7.545 ----- ----- RESID 47 (V): 10.267 ----- -5.534 -2.174 ----- ----- RESID 48 (W): 4.308 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.727 -4.678 ----- ----- RESID 50 (L): 6.880 ----- -4.404 -4.413 ----- ----- RESID 51 (L): 7.478 ----- ----- -4.170 ----- ----- RESID 52 (L): 8.330 ----- ----- -3.885 ----- ----- RESID 53 (L): 6.726 ----- ----- -3.705 ----- ----- RESID 54 (L): 5.470 ----- ----- -3.899 ----- ----- RESID 55 (L): 6.762 ----- ----- -3.130 ----- ----- RESID 57 (L): 6.616 ----- ----- -0.639 ----- ----- DATA CS_STAT_INFO N RMS: 6.170 ppm Count: 45 Average Difference: -4.550 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.737 ppm Count: 40 Average Difference: 3.347 +/- 1.683 ppm DATA CS_STAT_INFO CA RMS: 4.329 ppm Count: 46 Average Difference: 3.250 +/- 2.890 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 123.296 3.104 RESID 6 (V): C 173.900 173.900 177.281 -3.381 RESID 6 (V): CA 61.030 61.030 64.698 -3.668 RESID 7 (V): N 126.800 126.800 120.326 6.474 RESID 7 (V): C 173.400 173.400 178.045 -4.645 RESID 7 (V): CA 60.890 60.890 65.793 -4.903 RESID 8 (L): N 130.000 130.000 119.247 10.753 RESID 8 (L): C 174.900 174.900 178.165 -3.265 RESID 8 (L): CA 55.570 55.570 57.311 -1.741 RESID 9 (N): N 128.300 128.300 117.947 10.353 RESID 9 (N): C 173.600 173.600 177.239 -3.639 RESID 9 (N): CA 53.070 53.070 55.871 -2.801 RESID 10 (A): N 129.900 129.900 121.470 8.430 RESID 10 (A): C 173.700 173.700 179.277 -5.577 RESID 10 (A): CA 52.830 52.830 54.947 -2.117 RESID 11 (A): N 122.400 122.400 120.244 2.156 RESID 11 (A): C 175.000 175.000 179.673 -4.673 RESID 11 (A): CA 50.280 50.280 55.105 -4.825 RESID 12 (S): N 120.400 120.400 113.629 6.771 RESID 12 (S): C 174.600 174.600 176.654 -2.054 RESID 12 (S): CA 57.780 57.780 61.796 -4.016 RESID 13 (V): N 126.200 126.200 121.097 5.103 RESID 13 (V): C 174.800 174.800 177.691 -2.891 RESID 13 (V): CA 60.690 60.690 66.551 -5.861 RESID 14 (A): N 125.500 125.500 120.733 4.767 RESID 14 (A): C 171.900 171.900 179.375 -7.475 RESID 14 (A): CA 49.920 49.920 54.287 -4.367 RESID 15 (G): N 107.800 107.800 107.047 0.753 RESID 15 (G): C 174.900 174.900 175.568 -0.668 RESID 15 (G): CA 50.150 50.150 46.838 3.312 RESID 16 (A): N 124.800 124.800 124.432 0.368 RESID 16 (A): C 176.700 176.700 178.735 -2.035 RESID 16 (A): CA 50.510 50.510 54.857 -4.347 RESID 17 (H): N 120.700 120.700 119.121 1.579 RESID 17 (H): C 174.600 174.600 177.463 -2.863 RESID 17 (H): CA 57.940 57.940 60.166 -2.226 RESID 19 (I): N 124.200 124.200 122.852 1.348 RESID 19 (I): C 174.000 174.000 177.858 -3.858 RESID 19 (I): CA 60.010 60.010 64.919 -4.909 RESID 20 (L): N 124.100 124.100 119.478 4.622 RESID 20 (L): C 175.900 175.900 179.360 -3.460 RESID 20 (L): CA 55.050 55.050 58.004 -2.954 RESID 21 (S): N 118.800 118.800 115.097 3.703 RESID 21 (S): C 172.500 172.500 176.600 -4.100 RESID 21 (S): CA 56.690 56.690 61.300 -4.610 RESID 22 (F): N 120.800 120.800 122.932 -2.132 RESID 22 (F): C 178.000 178.000 177.028 0.972 RESID 22 (F): CA 58.880 58.880 62.057 -3.177 RESID 23 (L): N 116.700 116.700 119.124 -2.424 RESID 23 (L): C 174.100 174.100 178.302 -4.202 RESID 23 (L): CA 54.820 54.820 57.870 -3.050 RESID 24 (V): N 129.400 129.400 119.692 9.708 RESID 24 (V): C 175.900 175.900 177.814 -1.914 RESID 24 (V): CA 61.960 61.960 66.972 -5.012 RESID 25 (F): N 120.700 120.700 121.202 -0.502 RESID 25 (F): C 173.400 173.400 177.016 -3.616 RESID 25 (F): CA 54.850 54.850 61.967 -7.117 RESID 26 (F): N 122.600 122.600 119.671 2.929 RESID 26 (F): C 172.700 172.700 177.128 -4.428 RESID 26 (F): CA 57.570 57.570 61.747 -4.177 RESID 27 (S): N 119.500 119.500 115.243 4.257 RESID 27 (S): C 172.900 172.900 176.688 -3.788 RESID 27 (S): CA 57.820 57.820 61.573 -3.753 RESID 28 (A): N 121.900 121.900 123.208 -1.308 RESID 28 (A): C 177.700 177.700 178.914 -1.214 RESID 28 (A): CA 49.910 49.910 54.346 -4.436 RESID 29 (A): N 126.800 126.800 122.316 4.484 RESID 29 (A): C 174.900 174.900 178.829 -3.929 RESID 29 (A): CA 52.170 52.170 54.920 -2.750 RESID 30 (W): N 126.900 126.900 119.326 7.574 RESID 30 (W): C 174.200 174.200 177.372 -3.172 RESID 30 (W): CA 56.210 56.210 60.557 -4.348 RESID 31 (Y): N 122.100 122.100 120.481 1.619 RESID 31 (Y): C 176.900 176.900 177.689 -0.789 RESID 31 (Y): CA 53.790 53.790 61.560 -7.770 RESID 32 (I): N 125.700 125.700 118.315 7.385 RESID 32 (I): C 175.000 175.000 178.100 -3.100 RESID 32 (I): CA 60.740 60.740 64.331 -3.591 RESID 33 (K): N 123.300 123.300 118.482 4.818 RESID 33 (K): C 173.900 173.900 177.151 -3.251 RESID 33 (K): CA 57.940 57.940 57.515 0.425 RESID 35 (R): N 131.800 131.800 121.235 10.565 RESID 35 (R): C 173.500 173.500 173.602 -0.102 RESID 35 (R): CA 57.950 57.950 54.487 3.463 RESID 36 (L): N 125.700 125.700 125.083 0.617 RESID 36 (L): C 175.400 175.400 175.670 -0.270 RESID 36 (L): CA 56.210 56.210 54.276 1.934 RESID 37 (A): N 123.600 123.600 130.846 -7.246 RESID 37 (A): C 174.300 174.300 176.162 -1.862 RESID 37 (A): CA 56.250 56.250 49.477 6.773 RESID 38 (P): C 174.700 174.700 178.709 -4.009 RESID 38 (P): CA 60.650 60.650 65.135 -4.485 RESID 39 (G): N 106.200 106.200 106.314 -0.114 RESID 39 (G): C 173.500 173.500 175.696 -2.196 RESID 39 (G): CA 50.150 50.150 46.757 3.393 RESID 41 (A): N 127.600 127.600 121.589 6.011 RESID 41 (A): C 174.800 174.800 179.455 -4.655 RESID 41 (A): CA 50.700 50.700 54.982 -4.282 RESID 42 (Y): N 122.400 122.400 118.971 3.429 RESID 42 (Y): C 175.300 175.300 177.932 -2.632 RESID 42 (Y): CA 55.860 55.860 61.893 -6.033 RESID 43 (A): N 129.400 129.400 122.779 6.621 RESID 43 (A): C 175.000 175.000 179.698 -4.698 RESID 43 (A): CA 50.090 50.090 54.942 -4.852 RESID 44 (F): N 123.400 123.400 116.855 6.545 RESID 44 (F): C 172.600 172.600 177.580 -4.980 RESID 44 (F): CA 53.100 53.100 61.701 -8.601 RESID 45 (Y): N 119.800 119.800 121.011 -1.211 RESID 45 (Y): C 176.100 176.100 177.750 -1.650 RESID 45 (Y): CA 54.110 54.110 60.895 -6.785 RESID 47 (V): N 130.500 130.500 119.382 11.118 RESID 47 (V): C 171.200 171.200 176.531 -5.331 RESID 47 (V): CA 62.030 62.030 62.538 -0.508 RESID 48 (W): N 125.200 125.200 122.465 2.735 RESID 49 (P): C 173.600 173.600 178.262 -4.662 RESID 49 (P): CA 60.690 60.690 65.680 -4.990 RESID 50 (L): N 126.800 126.800 116.770 10.030 RESID 50 (L): C 174.100 174.100 178.990 -4.890 RESID 50 (L): CA 53.080 53.080 57.425 -4.345 RESID 51 (L): N 126.500 126.500 120.146 6.354 RESID 51 (L): CA 53.710 53.710 57.883 -4.173 RESID 52 (L): N 126.900 126.900 117.977 8.923 RESID 52 (L): CA 54.240 54.240 57.751 -3.511 RESID 53 (L): N 125.500 125.500 118.396 7.104 RESID 53 (L): CA 53.890 53.890 57.355 -3.465 RESID 54 (L): N 126.200 126.200 120.671 5.529 RESID 54 (L): CA 54.060 54.060 57.702 -3.642 RESID 55 (L): N 126.200 126.200 118.528 7.672 RESID 55 (L): CA 53.750 53.750 56.807 -3.057 RESID 57 (L): N 125.800 125.800 120.367 5.433 RESID 57 (L): CA 53.780 53.780 53.499 0.280 N HA C CA CB H RESID 7 (V): 6.474 ----- -4.645 -4.903 ----- ----- RESID 8 (L): 10.753 ----- -3.265 -1.741 ----- ----- RESID 9 (N): 10.353 ----- -3.639 -2.801 ----- ----- RESID 10 (A): 8.430 ----- -5.577 -2.117 ----- ----- RESID 11 (A): 2.156 ----- -4.673 -4.825 ----- ----- RESID 12 (S): 6.771 ----- -2.054 -4.016 ----- ----- RESID 13 (V): 5.103 ----- -2.891 -5.861 ----- ----- RESID 14 (A): 4.767 ----- -7.475 -4.367 ----- ----- RESID 15 (G): 0.753 ----- -0.668 3.312 ----- ----- RESID 16 (A): 0.368 ----- -2.035 -4.347 ----- ----- RESID 17 (H): 1.579 ----- -2.863 -2.226 ----- ----- RESID 19 (I): 1.348 ----- -3.858 -4.909 ----- ----- RESID 20 (L): 4.622 ----- -3.460 -2.954 ----- ----- RESID 21 (S): 3.703 ----- -4.100 -4.610 ----- ----- RESID 22 (F): -2.132 ----- 0.972 -3.177 ----- ----- RESID 23 (L): -2.424 ----- -4.202 -3.050 ----- ----- RESID 24 (V): 9.708 ----- -1.914 -5.012 ----- ----- RESID 25 (F): -0.502 ----- -3.616 -7.117 ----- ----- RESID 26 (F): 2.929 ----- -4.428 -4.177 ----- ----- RESID 27 (S): 4.257 ----- -3.788 -3.753 ----- ----- RESID 28 (A): -1.308 ----- -1.214 -4.436 ----- ----- RESID 29 (A): 4.484 ----- -3.929 -2.750 ----- ----- RESID 30 (W): 7.574 ----- -3.172 -4.348 ----- ----- RESID 31 (Y): 1.619 ----- -0.789 -7.770 ----- ----- RESID 32 (I): 7.385 ----- -3.100 -3.591 ----- ----- RESID 33 (K): 4.818 ----- -3.251 0.425 ----- ----- RESID 35 (R): 10.565 ----- -0.102 3.463 ----- ----- RESID 36 (L): 0.617 ----- -0.270 1.934 ----- ----- RESID 37 (A): -7.246 ----- -1.862 6.773 ----- ----- RESID 38 (P): ----- ----- -4.009 -4.485 ----- ----- RESID 39 (G): -0.114 ----- -2.196 3.393 ----- ----- RESID 41 (A): 6.011 ----- -4.655 -4.282 ----- ----- RESID 42 (Y): 3.429 ----- -2.632 -6.033 ----- ----- RESID 43 (A): 6.621 ----- -4.698 -4.852 ----- ----- RESID 44 (F): 6.545 ----- -4.980 -8.601 ----- ----- RESID 45 (Y): -1.211 ----- -1.650 -6.785 ----- ----- RESID 47 (V): 11.118 ----- -5.331 -0.508 ----- ----- RESID 48 (W): 2.735 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.662 -4.990 ----- ----- RESID 50 (L): 10.030 ----- -4.890 -4.345 ----- ----- RESID 51 (L): 6.354 ----- ----- -4.173 ----- ----- RESID 52 (L): 8.923 ----- ----- -3.511 ----- ----- RESID 53 (L): 7.104 ----- ----- -3.465 ----- ----- RESID 54 (L): 5.529 ----- ----- -3.642 ----- ----- RESID 55 (L): 7.672 ----- ----- -3.057 ----- ----- RESID 57 (L): 5.433 ----- ----- 0.280 ----- ----- DATA CS_STAT_INFO N RMS: 5.958 ppm Count: 45 Average Difference: -4.373 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.635 ppm Count: 40 Average Difference: 3.224 +/- 1.701 ppm DATA CS_STAT_INFO CA RMS: 4.376 ppm Count: 46 Average Difference: 3.167 +/- 3.053 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 123.528 2.872 RESID 6 (V): C 173.900 173.900 178.163 -4.263 RESID 6 (V): CA 61.030 61.030 65.097 -4.067 RESID 7 (V): N 126.800 126.800 119.739 7.061 RESID 7 (V): C 173.400 173.400 178.402 -5.002 RESID 7 (V): CA 60.890 60.890 65.947 -5.057 RESID 8 (L): N 130.000 130.000 119.134 10.866 RESID 8 (L): C 174.900 174.900 178.238 -3.338 RESID 8 (L): CA 55.570 55.570 57.522 -1.952 RESID 9 (N): N 128.300 128.300 117.782 10.518 RESID 9 (N): C 173.600 173.600 177.217 -3.617 RESID 9 (N): CA 53.070 53.070 55.893 -2.823 RESID 10 (A): N 129.900 129.900 121.846 8.054 RESID 10 (A): C 173.700 173.700 179.010 -5.310 RESID 10 (A): CA 52.830 52.830 55.155 -2.325 RESID 11 (A): N 122.400 122.400 120.381 2.019 RESID 11 (A): C 175.000 175.000 179.482 -4.482 RESID 11 (A): CA 50.280 50.280 55.147 -4.867 RESID 12 (S): N 120.400 120.400 113.951 6.449 RESID 12 (S): C 174.600 174.600 176.572 -1.972 RESID 12 (S): CA 57.780 57.780 61.239 -3.459 RESID 13 (V): N 126.200 126.200 123.060 3.140 RESID 13 (V): C 174.800 174.800 177.709 -2.909 RESID 13 (V): CA 60.690 60.690 65.535 -4.845 RESID 14 (A): N 125.500 125.500 120.768 4.732 RESID 14 (A): C 171.900 171.900 179.447 -7.547 RESID 14 (A): CA 49.920 49.920 54.301 -4.381 RESID 15 (G): N 107.800 107.800 107.071 0.729 RESID 15 (G): C 174.900 174.900 175.490 -0.590 RESID 15 (G): CA 50.150 50.150 46.845 3.305 RESID 16 (A): N 124.800 124.800 124.256 0.544 RESID 16 (A): C 176.700 176.700 178.903 -2.203 RESID 16 (A): CA 50.510 50.510 54.835 -4.325 RESID 17 (H): N 120.700 120.700 118.901 1.799 RESID 17 (H): C 174.600 174.600 177.553 -2.953 RESID 17 (H): CA 57.940 57.940 59.965 -2.026 RESID 19 (I): N 124.200 124.200 119.375 4.825 RESID 19 (I): C 174.000 174.000 177.308 -3.308 RESID 19 (I): CA 60.010 60.010 64.123 -4.113 RESID 20 (L): N 124.100 124.100 121.369 2.731 RESID 20 (L): C 175.900 175.900 178.824 -2.924 RESID 20 (L): CA 55.050 55.050 57.678 -2.628 RESID 21 (S): N 118.800 118.800 114.824 3.976 RESID 21 (S): C 172.500 172.500 176.857 -4.357 RESID 21 (S): CA 56.690 56.690 61.377 -4.686 RESID 22 (F): N 120.800 120.800 123.491 -2.691 RESID 22 (F): C 178.000 178.000 176.977 1.023 RESID 22 (F): CA 58.880 58.880 61.768 -2.888 RESID 23 (L): N 116.700 116.700 118.680 -1.980 RESID 23 (L): C 174.100 174.100 178.841 -4.741 RESID 23 (L): CA 54.820 54.820 57.990 -3.170 RESID 24 (V): N 129.400 129.400 120.041 9.359 RESID 24 (V): C 175.900 175.900 177.909 -2.009 RESID 24 (V): CA 61.960 61.960 66.772 -4.811 RESID 25 (F): N 120.700 120.700 121.126 -0.426 RESID 25 (F): C 173.400 173.400 177.008 -3.608 RESID 25 (F): CA 54.850 54.850 61.870 -7.020 RESID 26 (F): N 122.600 122.600 119.645 2.955 RESID 26 (F): C 172.700 172.700 177.129 -4.429 RESID 26 (F): CA 57.570 57.570 61.684 -4.114 RESID 27 (S): N 119.500 119.500 115.273 4.227 RESID 27 (S): C 172.900 172.900 176.759 -3.859 RESID 27 (S): CA 57.820 57.820 61.413 -3.593 RESID 28 (A): N 121.900 121.900 123.309 -1.409 RESID 28 (A): C 177.700 177.700 178.854 -1.154 RESID 28 (A): CA 49.910 49.910 54.434 -4.524 RESID 29 (A): N 126.800 126.800 121.903 4.897 RESID 29 (A): C 174.900 174.900 179.072 -4.172 RESID 29 (A): CA 52.170 52.170 54.709 -2.539 RESID 30 (W): N 126.900 126.900 117.747 9.153 RESID 30 (W): C 174.200 174.200 178.181 -3.981 RESID 30 (W): CA 56.210 56.210 60.772 -4.562 RESID 31 (Y): N 122.100 122.100 119.922 2.178 RESID 31 (Y): C 176.900 176.900 176.701 0.199 RESID 31 (Y): CA 53.790 53.790 61.242 -7.452 RESID 32 (I): N 125.700 125.700 117.429 8.271 RESID 32 (I): C 175.000 175.000 178.202 -3.202 RESID 32 (I): CA 60.740 60.740 64.133 -3.393 RESID 33 (K): N 123.300 123.300 119.264 4.036 RESID 33 (K): C 173.900 173.900 178.116 -4.216 RESID 33 (K): CA 57.940 57.940 58.079 -0.139 RESID 35 (R): N 131.800 131.800 119.185 12.615 RESID 35 (R): C 173.500 173.500 176.551 -3.051 RESID 35 (R): CA 57.950 57.950 56.359 1.591 RESID 36 (L): N 125.700 125.700 125.557 0.143 RESID 36 (L): C 175.400 175.400 175.854 -0.454 RESID 36 (L): CA 56.210 56.210 54.968 1.242 RESID 37 (A): N 123.600 123.600 124.492 -0.892 RESID 37 (A): C 174.300 174.300 175.807 -1.507 RESID 37 (A): CA 56.250 56.250 50.523 5.727 RESID 38 (P): C 174.700 174.700 178.541 -3.841 RESID 38 (P): CA 60.650 60.650 65.260 -4.610 RESID 39 (G): N 106.200 106.200 107.324 -1.124 RESID 39 (G): C 173.500 173.500 175.899 -2.399 RESID 39 (G): CA 50.150 50.150 46.756 3.394 RESID 41 (A): N 127.600 127.600 121.863 5.737 RESID 41 (A): C 174.800 174.800 179.812 -5.012 RESID 41 (A): CA 50.700 50.700 54.862 -4.162 RESID 42 (Y): N 122.400 122.400 118.331 4.069 RESID 42 (Y): C 175.300 175.300 177.876 -2.576 RESID 42 (Y): CA 55.860 55.860 61.645 -5.785 RESID 43 (A): N 129.400 129.400 123.221 6.179 RESID 43 (A): C 175.000 175.000 179.413 -4.413 RESID 43 (A): CA 50.090 50.090 54.916 -4.826 RESID 44 (F): N 123.400 123.400 116.317 7.083 RESID 44 (F): C 172.600 172.600 177.376 -4.776 RESID 44 (F): CA 53.100 53.100 61.579 -8.479 RESID 45 (Y): N 119.800 119.800 120.900 -1.100 RESID 45 (Y): C 176.100 176.100 177.788 -1.688 RESID 45 (Y): CA 54.110 54.110 61.313 -7.203 RESID 47 (V): N 130.500 130.500 120.801 9.699 RESID 47 (V): C 171.200 171.200 176.993 -5.793 RESID 47 (V): CA 62.030 62.030 64.560 -2.530 RESID 48 (W): N 125.200 125.200 121.230 3.970 RESID 49 (P): C 173.600 173.600 178.192 -4.592 RESID 49 (P): CA 60.690 60.690 65.454 -4.764 RESID 50 (L): N 126.800 126.800 119.990 6.810 RESID 50 (L): C 174.100 174.100 178.777 -4.677 RESID 50 (L): CA 53.080 53.080 57.513 -4.433 RESID 51 (L): N 126.500 126.500 120.006 6.494 RESID 51 (L): CA 53.710 53.710 57.734 -4.024 RESID 52 (L): N 126.900 126.900 119.597 7.303 RESID 52 (L): CA 54.240 54.240 58.137 -3.897 RESID 53 (L): N 125.500 125.500 118.431 7.069 RESID 53 (L): CA 53.890 53.890 57.626 -3.736 RESID 54 (L): N 126.200 126.200 119.148 7.052 RESID 54 (L): CA 54.060 54.060 57.940 -3.880 RESID 55 (L): N 126.200 126.200 120.237 5.963 RESID 55 (L): CA 53.750 53.750 57.095 -3.345 RESID 57 (L): N 125.800 125.800 119.136 6.664 RESID 57 (L): CA 53.780 53.780 54.376 -0.596 N HA C CA CB H RESID 7 (V): 7.061 ----- -5.002 -5.057 ----- ----- RESID 8 (L): 10.866 ----- -3.338 -1.952 ----- ----- RESID 9 (N): 10.518 ----- -3.617 -2.823 ----- ----- RESID 10 (A): 8.054 ----- -5.310 -2.325 ----- ----- RESID 11 (A): 2.019 ----- -4.482 -4.867 ----- ----- RESID 12 (S): 6.449 ----- -1.972 -3.459 ----- ----- RESID 13 (V): 3.140 ----- -2.909 -4.845 ----- ----- RESID 14 (A): 4.732 ----- -7.547 -4.381 ----- ----- RESID 15 (G): 0.729 ----- -0.590 3.305 ----- ----- RESID 16 (A): 0.544 ----- -2.203 -4.325 ----- ----- RESID 17 (H): 1.799 ----- -2.953 -2.026 ----- ----- RESID 19 (I): 4.825 ----- -3.308 -4.113 ----- ----- RESID 20 (L): 2.731 ----- -2.924 -2.628 ----- ----- RESID 21 (S): 3.976 ----- -4.357 -4.686 ----- ----- RESID 22 (F): -2.691 ----- 1.023 -2.888 ----- ----- RESID 23 (L): -1.980 ----- -4.741 -3.170 ----- ----- RESID 24 (V): 9.359 ----- -2.009 -4.811 ----- ----- RESID 25 (F): -0.426 ----- -3.608 -7.020 ----- ----- RESID 26 (F): 2.955 ----- -4.429 -4.114 ----- ----- RESID 27 (S): 4.227 ----- -3.859 -3.593 ----- ----- RESID 28 (A): -1.409 ----- -1.154 -4.524 ----- ----- RESID 29 (A): 4.897 ----- -4.172 -2.539 ----- ----- RESID 30 (W): 9.153 ----- -3.981 -4.562 ----- ----- RESID 31 (Y): 2.178 ----- 0.199 -7.452 ----- ----- RESID 32 (I): 8.271 ----- -3.202 -3.393 ----- ----- RESID 33 (K): 4.036 ----- -4.216 -0.139 ----- ----- RESID 35 (R): 12.615 ----- -3.051 1.591 ----- ----- RESID 36 (L): 0.143 ----- -0.454 1.242 ----- ----- RESID 37 (A): -0.892 ----- -1.507 5.727 ----- ----- RESID 38 (P): ----- ----- -3.841 -4.610 ----- ----- RESID 39 (G): -1.124 ----- -2.399 3.394 ----- ----- RESID 41 (A): 5.737 ----- -5.012 -4.162 ----- ----- RESID 42 (Y): 4.069 ----- -2.576 -5.785 ----- ----- RESID 43 (A): 6.179 ----- -4.413 -4.826 ----- ----- RESID 44 (F): 7.083 ----- -4.776 -8.479 ----- ----- RESID 45 (Y): -1.100 ----- -1.688 -7.203 ----- ----- RESID 47 (V): 9.699 ----- -5.793 -2.530 ----- ----- RESID 48 (W): 3.970 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.592 -4.764 ----- ----- RESID 50 (L): 6.810 ----- -4.677 -4.433 ----- ----- RESID 51 (L): 6.494 ----- ----- -4.024 ----- ----- RESID 52 (L): 7.303 ----- ----- -3.897 ----- ----- RESID 53 (L): 7.069 ----- ----- -3.736 ----- ----- RESID 54 (L): 7.052 ----- ----- -3.880 ----- ----- RESID 55 (L): 5.963 ----- ----- -3.345 ----- ----- RESID 57 (L): 6.664 ----- ----- -0.596 ----- ----- DATA CS_STAT_INFO N RMS: 5.843 ppm Count: 45 Average Difference: -4.503 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.744 ppm Count: 40 Average Difference: 3.343 +/- 1.709 ppm DATA CS_STAT_INFO CA RMS: 4.275 ppm Count: 46 Average Difference: 3.278 +/- 2.775 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 123.352 3.048 RESID 6 (V): C 173.900 173.900 177.533 -3.633 RESID 6 (V): CA 61.030 61.030 64.577 -3.547 RESID 7 (V): N 126.800 126.800 117.069 9.731 RESID 7 (V): C 173.400 173.400 177.484 -4.084 RESID 7 (V): CA 60.890 60.890 64.819 -3.929 RESID 8 (L): N 130.000 130.000 119.181 10.819 RESID 8 (L): C 174.900 174.900 178.382 -3.482 RESID 8 (L): CA 55.570 55.570 57.054 -1.484 RESID 9 (N): N 128.300 128.300 117.779 10.521 RESID 9 (N): C 173.600 173.600 177.232 -3.632 RESID 9 (N): CA 53.070 53.070 56.118 -3.048 RESID 10 (A): N 129.900 129.900 122.227 7.673 RESID 10 (A): C 173.700 173.700 178.833 -5.133 RESID 10 (A): CA 52.830 52.830 54.874 -2.044 RESID 11 (A): N 122.400 122.400 120.627 1.773 RESID 11 (A): C 175.000 175.000 179.570 -4.570 RESID 11 (A): CA 50.280 50.280 54.909 -4.629 RESID 12 (S): N 120.400 120.400 113.767 6.633 RESID 12 (S): C 174.600 174.600 176.623 -2.023 RESID 12 (S): CA 57.780 57.780 61.495 -3.715 RESID 13 (V): N 126.200 126.200 121.719 4.481 RESID 13 (V): C 174.800 174.800 177.554 -2.754 RESID 13 (V): CA 60.690 60.690 65.360 -4.670 RESID 14 (A): N 125.500 125.500 120.240 5.260 RESID 14 (A): C 171.900 171.900 179.492 -7.592 RESID 14 (A): CA 49.920 49.920 53.917 -3.997 RESID 15 (G): N 107.800 107.800 106.990 0.810 RESID 15 (G): C 174.900 174.900 175.504 -0.604 RESID 15 (G): CA 50.150 50.150 46.773 3.377 RESID 16 (A): N 124.800 124.800 124.271 0.529 RESID 16 (A): C 176.700 176.700 179.370 -2.670 RESID 16 (A): CA 50.510 50.510 54.714 -4.204 RESID 17 (H): N 120.700 120.700 117.843 2.857 RESID 17 (H): C 174.600 174.600 177.955 -3.355 RESID 17 (H): CA 57.940 57.940 58.202 -0.262 RESID 19 (I): N 124.200 124.200 122.477 1.723 RESID 19 (I): C 174.000 174.000 178.098 -4.098 RESID 19 (I): CA 60.010 60.010 62.763 -2.753 RESID 20 (L): N 124.100 124.100 120.936 3.164 RESID 20 (L): C 175.900 175.900 178.639 -2.739 RESID 20 (L): CA 55.050 55.050 58.020 -2.970 RESID 21 (S): N 118.800 118.800 115.633 3.167 RESID 21 (S): C 172.500 172.500 176.689 -4.189 RESID 21 (S): CA 56.690 56.690 61.330 -4.640 RESID 22 (F): N 120.800 120.800 123.392 -2.592 RESID 22 (F): C 178.000 178.000 177.058 0.942 RESID 22 (F): CA 58.880 58.880 61.729 -2.849 RESID 23 (L): N 116.700 116.700 119.683 -2.983 RESID 23 (L): C 174.100 174.100 178.255 -4.155 RESID 23 (L): CA 54.820 54.820 57.885 -3.064 RESID 24 (V): N 129.400 129.400 120.031 9.369 RESID 24 (V): C 175.900 175.900 178.365 -2.465 RESID 24 (V): CA 61.960 61.960 66.782 -4.822 RESID 25 (F): N 120.700 120.700 121.085 -0.385 RESID 25 (F): C 173.400 173.400 176.996 -3.596 RESID 25 (F): CA 54.850 54.850 61.828 -6.978 RESID 26 (F): N 122.600 122.600 120.166 2.434 RESID 26 (F): C 172.700 172.700 177.210 -4.510 RESID 26 (F): CA 57.570 57.570 61.348 -3.778 RESID 27 (S): N 119.500 119.500 114.772 4.728 RESID 27 (S): C 172.900 172.900 176.884 -3.984 RESID 27 (S): CA 57.820 57.820 61.621 -3.801 RESID 28 (A): N 121.900 121.900 123.929 -2.029 RESID 28 (A): C 177.700 177.700 178.876 -1.176 RESID 28 (A): CA 49.910 49.910 54.280 -4.370 RESID 29 (A): N 126.800 126.800 121.937 4.863 RESID 29 (A): C 174.900 174.900 179.055 -4.155 RESID 29 (A): CA 52.170 52.170 54.755 -2.585 RESID 30 (W): N 126.900 126.900 117.827 9.073 RESID 30 (W): C 174.200 174.200 178.189 -3.989 RESID 30 (W): CA 56.210 56.210 61.091 -4.881 RESID 31 (Y): N 122.100 122.100 120.109 1.991 RESID 31 (Y): C 176.900 176.900 177.175 -0.275 RESID 31 (Y): CA 53.790 53.790 61.265 -7.475 RESID 32 (I): N 125.700 125.700 117.904 7.796 RESID 32 (I): C 175.000 175.000 178.034 -3.034 RESID 32 (I): CA 60.740 60.740 64.192 -3.452 RESID 33 (K): N 123.300 123.300 119.636 3.664 RESID 33 (K): C 173.900 173.900 177.337 -3.437 RESID 33 (K): CA 57.940 57.940 57.714 0.226 RESID 35 (R): N 131.800 131.800 123.181 8.619 RESID 35 (R): C 173.500 173.500 174.786 -1.286 RESID 35 (R): CA 57.950 57.950 55.134 2.816 RESID 36 (L): N 125.700 125.700 125.990 -0.290 RESID 36 (L): C 175.400 175.400 176.046 -0.646 RESID 36 (L): CA 56.210 56.210 54.551 1.659 RESID 37 (A): N 123.600 123.600 128.023 -4.423 RESID 37 (A): C 174.300 174.300 175.812 -1.512 RESID 37 (A): CA 56.250 56.250 50.917 5.333 RESID 38 (P): C 174.700 174.700 178.514 -3.814 RESID 38 (P): CA 60.650 60.650 65.034 -4.384 RESID 39 (G): N 106.200 106.200 107.351 -1.151 RESID 39 (G): C 173.500 173.500 175.931 -2.431 RESID 39 (G): CA 50.150 50.150 46.767 3.383 RESID 41 (A): N 127.600 127.600 121.966 5.634 RESID 41 (A): C 174.800 174.800 179.691 -4.891 RESID 41 (A): CA 50.700 50.700 54.820 -4.120 RESID 42 (Y): N 122.400 122.400 118.884 3.516 RESID 42 (Y): C 175.300 175.300 178.114 -2.814 RESID 42 (Y): CA 55.860 55.860 62.040 -6.180 RESID 43 (A): N 129.400 129.400 122.833 6.567 RESID 43 (A): C 175.000 175.000 179.459 -4.459 RESID 43 (A): CA 50.090 50.090 55.093 -5.003 RESID 44 (F): N 123.400 123.400 119.372 4.028 RESID 44 (F): C 172.600 172.600 176.966 -4.366 RESID 44 (F): CA 53.100 53.100 61.426 -8.326 RESID 45 (Y): N 119.800 119.800 119.946 -0.146 RESID 45 (Y): C 176.100 176.100 177.621 -1.521 RESID 45 (Y): CA 54.110 54.110 61.094 -6.984 RESID 47 (V): N 130.500 130.500 120.342 10.158 RESID 47 (V): C 171.200 171.200 176.841 -5.641 RESID 47 (V): CA 62.030 62.030 64.426 -2.396 RESID 48 (W): N 125.200 125.200 120.761 4.439 RESID 49 (P): C 173.600 173.600 178.204 -4.604 RESID 49 (P): CA 60.690 60.690 65.395 -4.705 RESID 50 (L): N 126.800 126.800 120.699 6.101 RESID 50 (L): C 174.100 174.100 178.596 -4.496 RESID 50 (L): CA 53.080 53.080 57.733 -4.653 RESID 51 (L): N 126.500 126.500 118.914 7.586 RESID 51 (L): CA 53.710 53.710 57.764 -4.054 RESID 52 (L): N 126.900 126.900 121.189 5.711 RESID 52 (L): CA 54.240 54.240 58.299 -4.059 RESID 53 (L): N 125.500 125.500 118.617 6.883 RESID 53 (L): CA 53.890 53.890 57.813 -3.923 RESID 54 (L): N 126.200 126.200 120.689 5.511 RESID 54 (L): CA 54.060 54.060 57.910 -3.850 RESID 55 (L): N 126.200 126.200 119.583 6.617 RESID 55 (L): CA 53.750 53.750 56.876 -3.126 RESID 57 (L): N 125.800 125.800 119.177 6.623 RESID 57 (L): CA 53.780 53.780 54.402 -0.622 N HA C CA CB H RESID 7 (V): 9.731 ----- -4.084 -3.929 ----- ----- RESID 8 (L): 10.819 ----- -3.482 -1.484 ----- ----- RESID 9 (N): 10.521 ----- -3.632 -3.048 ----- ----- RESID 10 (A): 7.673 ----- -5.133 -2.044 ----- ----- RESID 11 (A): 1.773 ----- -4.570 -4.629 ----- ----- RESID 12 (S): 6.633 ----- -2.023 -3.715 ----- ----- RESID 13 (V): 4.481 ----- -2.754 -4.670 ----- ----- RESID 14 (A): 5.260 ----- -7.592 -3.997 ----- ----- RESID 15 (G): 0.810 ----- -0.604 3.377 ----- ----- RESID 16 (A): 0.529 ----- -2.670 -4.204 ----- ----- RESID 17 (H): 2.857 ----- -3.355 -0.262 ----- ----- RESID 19 (I): 1.723 ----- -4.098 -2.753 ----- ----- RESID 20 (L): 3.164 ----- -2.739 -2.970 ----- ----- RESID 21 (S): 3.167 ----- -4.189 -4.640 ----- ----- RESID 22 (F): -2.592 ----- 0.942 -2.849 ----- ----- RESID 23 (L): -2.983 ----- -4.155 -3.064 ----- ----- RESID 24 (V): 9.369 ----- -2.465 -4.822 ----- ----- RESID 25 (F): -0.385 ----- -3.596 -6.978 ----- ----- RESID 26 (F): 2.434 ----- -4.510 -3.778 ----- ----- RESID 27 (S): 4.728 ----- -3.984 -3.801 ----- ----- RESID 28 (A): -2.029 ----- -1.176 -4.370 ----- ----- RESID 29 (A): 4.863 ----- -4.155 -2.585 ----- ----- RESID 30 (W): 9.073 ----- -3.989 -4.881 ----- ----- RESID 31 (Y): 1.991 ----- -0.275 -7.475 ----- ----- RESID 32 (I): 7.796 ----- -3.034 -3.452 ----- ----- RESID 33 (K): 3.664 ----- -3.437 0.226 ----- ----- RESID 35 (R): 8.619 ----- -1.286 2.816 ----- ----- RESID 36 (L): -0.290 ----- -0.646 1.659 ----- ----- RESID 37 (A): -4.423 ----- -1.512 5.333 ----- ----- RESID 38 (P): ----- ----- -3.814 -4.384 ----- ----- RESID 39 (G): -1.151 ----- -2.431 3.383 ----- ----- RESID 41 (A): 5.634 ----- -4.891 -4.120 ----- ----- RESID 42 (Y): 3.516 ----- -2.814 -6.180 ----- ----- RESID 43 (A): 6.567 ----- -4.459 -5.003 ----- ----- RESID 44 (F): 4.028 ----- -4.366 -8.326 ----- ----- RESID 45 (Y): -0.146 ----- -1.521 -6.984 ----- ----- RESID 47 (V): 10.158 ----- -5.641 -2.396 ----- ----- RESID 48 (W): 4.439 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.604 -4.705 ----- ----- RESID 50 (L): 6.101 ----- -4.496 -4.653 ----- ----- RESID 51 (L): 7.586 ----- ----- -4.054 ----- ----- RESID 52 (L): 5.711 ----- ----- -4.059 ----- ----- RESID 53 (L): 6.883 ----- ----- -3.923 ----- ----- RESID 54 (L): 5.511 ----- ----- -3.850 ----- ----- RESID 55 (L): 6.617 ----- ----- -3.126 ----- ----- RESID 57 (L): 6.623 ----- ----- -0.622 ----- ----- DATA CS_STAT_INFO N RMS: 5.681 ppm Count: 45 Average Difference: -4.224 +/- 3.841 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.649 ppm Count: 40 Average Difference: 3.272 +/- 1.635 ppm DATA CS_STAT_INFO CA RMS: 4.197 ppm Count: 46 Average Difference: 3.120 +/- 2.838 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 122.108 4.292 RESID 6 (V): C 173.900 173.900 177.500 -3.600 RESID 6 (V): CA 61.030 61.030 65.070 -4.040 RESID 7 (V): N 126.800 126.800 121.181 5.619 RESID 7 (V): C 173.400 173.400 178.575 -5.175 RESID 7 (V): CA 60.890 60.890 65.930 -5.040 RESID 8 (L): N 130.000 130.000 118.418 11.582 RESID 8 (L): C 174.900 174.900 178.983 -4.083 RESID 8 (L): CA 55.570 55.570 57.453 -1.883 RESID 9 (N): N 128.300 128.300 117.372 10.928 RESID 9 (N): C 173.600 173.600 177.120 -3.520 RESID 9 (N): CA 53.070 53.070 55.724 -2.654 RESID 10 (A): N 129.900 129.900 122.188 7.712 RESID 10 (A): C 173.700 173.700 179.361 -5.661 RESID 10 (A): CA 52.830 52.830 55.156 -2.326 RESID 11 (A): N 122.400 122.400 120.723 1.677 RESID 11 (A): C 175.000 175.000 179.786 -4.786 RESID 11 (A): CA 50.280 50.280 54.959 -4.679 RESID 12 (S): N 120.400 120.400 114.109 6.291 RESID 12 (S): C 174.600 174.600 176.823 -2.223 RESID 12 (S): CA 57.780 57.780 61.533 -3.753 RESID 13 (V): N 126.200 126.200 117.585 8.615 RESID 13 (V): C 174.800 174.800 177.958 -3.158 RESID 13 (V): CA 60.690 60.690 65.085 -4.395 RESID 14 (A): N 125.500 125.500 122.642 2.858 RESID 14 (A): C 171.900 171.900 179.583 -7.683 RESID 14 (A): CA 49.920 49.920 54.405 -4.485 RESID 15 (G): N 107.800 107.800 105.648 2.152 RESID 15 (G): C 174.900 174.900 175.302 -0.402 RESID 15 (G): CA 50.150 50.150 46.564 3.586 RESID 16 (A): N 124.800 124.800 124.088 0.712 RESID 16 (A): C 176.700 176.700 179.335 -2.635 RESID 16 (A): CA 50.510 50.510 54.800 -4.290 RESID 17 (H): N 120.700 120.700 117.992 2.708 RESID 17 (H): C 174.600 174.600 178.042 -3.442 RESID 17 (H): CA 57.940 57.940 60.370 -2.430 RESID 19 (I): N 124.200 124.200 122.345 1.855 RESID 19 (I): C 174.000 174.000 177.356 -3.356 RESID 19 (I): CA 60.010 60.010 63.806 -3.796 RESID 20 (L): N 124.100 124.100 120.449 3.651 RESID 20 (L): C 175.900 175.900 178.458 -2.558 RESID 20 (L): CA 55.050 55.050 57.651 -2.602 RESID 21 (S): N 118.800 118.800 115.634 3.166 RESID 21 (S): C 172.500 172.500 176.973 -4.473 RESID 21 (S): CA 56.690 56.690 61.322 -4.632 RESID 22 (F): N 120.800 120.800 123.599 -2.799 RESID 22 (F): C 178.000 178.000 176.769 1.231 RESID 22 (F): CA 58.880 58.880 61.740 -2.860 RESID 23 (L): N 116.700 116.700 118.940 -2.240 RESID 23 (L): C 174.100 174.100 178.754 -4.654 RESID 23 (L): CA 54.820 54.820 58.271 -3.451 RESID 24 (V): N 129.400 129.400 119.675 9.725 RESID 24 (V): C 175.900 175.900 178.145 -2.245 RESID 24 (V): CA 61.960 61.960 66.729 -4.769 RESID 25 (F): N 120.700 120.700 119.102 1.598 RESID 25 (F): C 173.400 173.400 177.889 -4.489 RESID 25 (F): CA 54.850 54.850 62.387 -7.537 RESID 26 (F): N 122.600 122.600 120.248 2.352 RESID 26 (F): C 172.700 172.700 177.310 -4.610 RESID 26 (F): CA 57.570 57.570 61.497 -3.927 RESID 27 (S): N 119.500 119.500 114.871 4.629 RESID 27 (S): C 172.900 172.900 177.240 -4.340 RESID 27 (S): CA 57.820 57.820 61.910 -4.090 RESID 28 (A): N 121.900 121.900 123.745 -1.845 RESID 28 (A): C 177.700 177.700 179.400 -1.700 RESID 28 (A): CA 49.910 49.910 54.613 -4.703 RESID 29 (A): N 126.800 126.800 121.276 5.524 RESID 29 (A): C 174.900 174.900 178.722 -3.822 RESID 29 (A): CA 52.170 52.170 54.786 -2.616 RESID 30 (W): N 126.900 126.900 118.230 8.670 RESID 30 (W): C 174.200 174.200 178.554 -4.354 RESID 30 (W): CA 56.210 56.210 60.519 -4.309 RESID 31 (Y): N 122.100 122.100 117.494 4.606 RESID 31 (Y): C 176.900 176.900 177.628 -0.728 RESID 31 (Y): CA 53.790 53.790 61.558 -7.768 RESID 32 (I): N 125.700 125.700 118.196 7.504 RESID 32 (I): C 175.000 175.000 177.927 -2.927 RESID 32 (I): CA 60.740 60.740 64.049 -3.309 RESID 33 (K): N 123.300 123.300 118.464 4.836 RESID 33 (K): C 173.900 173.900 177.880 -3.980 RESID 33 (K): CA 57.940 57.940 57.655 0.285 RESID 35 (R): N 131.800 131.800 120.147 11.653 RESID 35 (R): C 173.500 173.500 177.006 -3.506 RESID 35 (R): CA 57.950 57.950 56.265 1.685 RESID 36 (L): N 125.700 125.700 126.066 -0.366 RESID 36 (L): C 175.400 175.400 176.173 -0.773 RESID 36 (L): CA 56.210 56.210 54.745 1.465 RESID 37 (A): N 123.600 123.600 123.133 0.467 RESID 37 (A): C 174.300 174.300 175.799 -1.499 RESID 37 (A): CA 56.250 56.250 50.439 5.811 RESID 38 (P): C 174.700 174.700 178.394 -3.694 RESID 38 (P): CA 60.650 60.650 64.598 -3.948 RESID 39 (G): N 106.200 106.200 107.484 -1.284 RESID 39 (G): C 173.500 173.500 175.898 -2.398 RESID 39 (G): CA 50.150 50.150 46.767 3.384 RESID 41 (A): N 127.600 127.600 121.917 5.683 RESID 41 (A): C 174.800 174.800 179.644 -4.844 RESID 41 (A): CA 50.700 50.700 54.794 -4.094 RESID 42 (Y): N 122.400 122.400 118.898 3.502 RESID 42 (Y): C 175.300 175.300 178.058 -2.758 RESID 42 (Y): CA 55.860 55.860 61.925 -6.065 RESID 43 (A): N 129.400 129.400 123.173 6.227 RESID 43 (A): C 175.000 175.000 179.275 -4.275 RESID 43 (A): CA 50.090 50.090 55.072 -4.982 RESID 44 (F): N 123.400 123.400 119.273 4.127 RESID 44 (F): C 172.600 172.600 177.215 -4.615 RESID 44 (F): CA 53.100 53.100 61.646 -8.546 RESID 45 (Y): N 119.800 119.800 119.891 -0.091 RESID 45 (Y): C 176.100 176.100 177.557 -1.457 RESID 45 (Y): CA 54.110 54.110 60.601 -6.491 RESID 47 (V): N 130.500 130.500 119.506 10.994 RESID 47 (V): C 171.200 171.200 176.266 -5.066 RESID 47 (V): CA 62.030 62.030 62.252 -0.222 RESID 48 (W): N 125.200 125.200 122.281 2.919 RESID 49 (P): C 173.600 173.600 178.476 -4.876 RESID 49 (P): CA 60.690 60.690 65.778 -5.088 RESID 50 (L): N 126.800 126.800 116.854 9.946 RESID 50 (L): C 174.100 174.100 178.818 -4.718 RESID 50 (L): CA 53.080 53.080 57.444 -4.364 RESID 51 (L): N 126.500 126.500 119.779 6.721 RESID 51 (L): CA 53.710 53.710 57.763 -4.053 RESID 52 (L): N 126.900 126.900 117.369 9.531 RESID 52 (L): CA 54.240 54.240 57.650 -3.409 RESID 53 (L): N 125.500 125.500 120.073 5.427 RESID 53 (L): CA 53.890 53.890 57.901 -4.011 RESID 54 (L): N 126.200 126.200 119.021 7.179 RESID 54 (L): CA 54.060 54.060 58.077 -4.016 RESID 55 (L): N 126.200 126.200 118.137 8.063 RESID 55 (L): CA 53.750 53.750 57.105 -3.355 RESID 57 (L): N 125.800 125.800 119.137 6.663 RESID 57 (L): CA 53.780 53.780 54.381 -0.601 N HA C CA CB H RESID 7 (V): 5.619 ----- -5.175 -5.040 ----- ----- RESID 8 (L): 11.582 ----- -4.083 -1.883 ----- ----- RESID 9 (N): 10.928 ----- -3.520 -2.654 ----- ----- RESID 10 (A): 7.712 ----- -5.661 -2.326 ----- ----- RESID 11 (A): 1.677 ----- -4.786 -4.679 ----- ----- RESID 12 (S): 6.291 ----- -2.223 -3.753 ----- ----- RESID 13 (V): 8.615 ----- -3.158 -4.395 ----- ----- RESID 14 (A): 2.858 ----- -7.683 -4.485 ----- ----- RESID 15 (G): 2.152 ----- -0.402 3.586 ----- ----- RESID 16 (A): 0.712 ----- -2.635 -4.290 ----- ----- RESID 17 (H): 2.708 ----- -3.442 -2.430 ----- ----- RESID 19 (I): 1.855 ----- -3.356 -3.796 ----- ----- RESID 20 (L): 3.651 ----- -2.558 -2.602 ----- ----- RESID 21 (S): 3.166 ----- -4.473 -4.632 ----- ----- RESID 22 (F): -2.799 ----- 1.231 -2.860 ----- ----- RESID 23 (L): -2.240 ----- -4.654 -3.451 ----- ----- RESID 24 (V): 9.725 ----- -2.245 -4.769 ----- ----- RESID 25 (F): 1.598 ----- -4.489 -7.537 ----- ----- RESID 26 (F): 2.352 ----- -4.610 -3.927 ----- ----- RESID 27 (S): 4.629 ----- -4.340 -4.090 ----- ----- RESID 28 (A): -1.845 ----- -1.700 -4.703 ----- ----- RESID 29 (A): 5.524 ----- -3.822 -2.616 ----- ----- RESID 30 (W): 8.670 ----- -4.354 -4.309 ----- ----- RESID 31 (Y): 4.606 ----- -0.728 -7.768 ----- ----- RESID 32 (I): 7.504 ----- -2.927 -3.309 ----- ----- RESID 33 (K): 4.836 ----- -3.980 0.285 ----- ----- RESID 35 (R): 11.653 ----- -3.506 1.685 ----- ----- RESID 36 (L): -0.366 ----- -0.773 1.465 ----- ----- RESID 37 (A): 0.467 ----- -1.499 5.811 ----- ----- RESID 38 (P): ----- ----- -3.694 -3.948 ----- ----- RESID 39 (G): -1.284 ----- -2.398 3.384 ----- ----- RESID 41 (A): 5.683 ----- -4.844 -4.094 ----- ----- RESID 42 (Y): 3.502 ----- -2.758 -6.065 ----- ----- RESID 43 (A): 6.227 ----- -4.275 -4.982 ----- ----- RESID 44 (F): 4.127 ----- -4.615 -8.546 ----- ----- RESID 45 (Y): -0.091 ----- -1.457 -6.491 ----- ----- RESID 47 (V): 10.994 ----- -5.066 -0.222 ----- ----- RESID 48 (W): 2.919 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.876 -5.088 ----- ----- RESID 50 (L): 9.946 ----- -4.718 -4.364 ----- ----- RESID 51 (L): 6.721 ----- ----- -4.053 ----- ----- RESID 52 (L): 9.531 ----- ----- -3.409 ----- ----- RESID 53 (L): 5.427 ----- ----- -4.011 ----- ----- RESID 54 (L): 7.179 ----- ----- -4.016 ----- ----- RESID 55 (L): 8.063 ----- ----- -3.355 ----- ----- RESID 57 (L): 6.663 ----- ----- -0.601 ----- ----- DATA CS_STAT_INFO N RMS: 6.086 ppm Count: 45 Average Difference: -4.750 +/- 3.849 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.819 ppm Count: 40 Average Difference: 3.446 +/- 1.666 ppm DATA CS_STAT_INFO CA RMS: 4.273 ppm Count: 46 Average Difference: 3.204 +/- 2.858 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 121.410 4.990 RESID 6 (V): C 173.900 173.900 176.794 -2.894 RESID 6 (V): CA 61.030 61.030 64.471 -3.441 RESID 7 (V): N 126.800 126.800 119.921 6.879 RESID 7 (V): C 173.400 173.400 177.625 -4.225 RESID 7 (V): CA 60.890 60.890 65.604 -4.714 RESID 8 (L): N 130.000 130.000 117.707 12.293 RESID 8 (L): C 174.900 174.900 178.842 -3.942 RESID 8 (L): CA 55.570 55.570 57.047 -1.477 RESID 9 (N): N 128.300 128.300 117.531 10.769 RESID 9 (N): C 173.600 173.600 176.600 -3.000 RESID 9 (N): CA 53.070 53.070 55.712 -2.642 RESID 10 (A): N 129.900 129.900 121.501 8.399 RESID 10 (A): C 173.700 173.700 179.237 -5.537 RESID 10 (A): CA 52.830 52.830 54.880 -2.050 RESID 11 (A): N 122.400 122.400 120.861 1.539 RESID 11 (A): C 175.000 175.000 179.602 -4.602 RESID 11 (A): CA 50.280 50.280 55.184 -4.904 RESID 12 (S): N 120.400 120.400 114.238 6.162 RESID 12 (S): C 174.600 174.600 176.900 -2.300 RESID 12 (S): CA 57.780 57.780 61.491 -3.711 RESID 13 (V): N 126.200 126.200 121.391 4.809 RESID 13 (V): C 174.800 174.800 177.886 -3.086 RESID 13 (V): CA 60.690 60.690 66.138 -5.448 RESID 14 (A): N 125.500 125.500 120.852 4.648 RESID 14 (A): C 171.900 171.900 179.495 -7.595 RESID 14 (A): CA 49.920 49.920 54.459 -4.539 RESID 15 (G): N 107.800 107.800 107.008 0.792 RESID 15 (G): C 174.900 174.900 175.602 -0.702 RESID 15 (G): CA 50.150 50.150 46.817 3.333 RESID 16 (A): N 124.800 124.800 124.442 0.358 RESID 16 (A): C 176.700 176.700 178.723 -2.023 RESID 16 (A): CA 50.510 50.510 54.812 -4.302 RESID 17 (H): N 120.700 120.700 119.057 1.643 RESID 17 (H): C 174.600 174.600 177.531 -2.931 RESID 17 (H): CA 57.940 57.940 60.101 -2.161 RESID 19 (I): N 124.200 124.200 122.838 1.362 RESID 19 (I): C 174.000 174.000 178.241 -4.241 RESID 19 (I): CA 60.010 60.010 63.042 -3.032 RESID 20 (L): N 124.100 124.100 120.238 3.862 RESID 20 (L): C 175.900 175.900 179.200 -3.300 RESID 20 (L): CA 55.050 55.050 58.432 -3.382 RESID 21 (S): N 118.800 118.800 115.925 2.875 RESID 21 (S): C 172.500 172.500 176.749 -4.249 RESID 21 (S): CA 56.690 56.690 62.299 -5.609 RESID 22 (F): N 120.800 120.800 120.287 0.513 RESID 22 (F): C 178.000 178.000 177.841 0.159 RESID 22 (F): CA 58.880 58.880 61.560 -2.680 RESID 23 (L): N 116.700 116.700 121.297 -4.597 RESID 23 (L): C 174.100 174.100 178.639 -4.539 RESID 23 (L): CA 54.820 54.820 58.474 -3.654 RESID 24 (V): N 129.400 129.400 119.061 10.339 RESID 24 (V): C 175.900 175.900 178.128 -2.228 RESID 24 (V): CA 61.960 61.960 66.928 -4.968 RESID 25 (F): N 120.700 120.700 122.246 -1.546 RESID 25 (F): C 173.400 173.400 177.321 -3.921 RESID 25 (F): CA 54.850 54.850 62.324 -7.474 RESID 26 (F): N 122.600 122.600 119.784 2.816 RESID 26 (F): C 172.700 172.700 177.297 -4.597 RESID 26 (F): CA 57.570 57.570 61.705 -4.135 RESID 27 (S): N 119.500 119.500 114.847 4.653 RESID 27 (S): C 172.900 172.900 176.884 -3.984 RESID 27 (S): CA 57.820 57.820 61.127 -3.307 RESID 28 (A): N 121.900 121.900 122.904 -1.004 RESID 28 (A): C 177.700 177.700 178.982 -1.282 RESID 28 (A): CA 49.910 49.910 54.375 -4.465 RESID 29 (A): N 126.800 126.800 121.790 5.010 RESID 29 (A): C 174.900 174.900 178.993 -4.093 RESID 29 (A): CA 52.170 52.170 54.611 -2.441 RESID 30 (W): N 126.900 126.900 117.586 9.314 RESID 30 (W): C 174.200 174.200 178.158 -3.958 RESID 30 (W): CA 56.210 56.210 60.242 -4.032 RESID 31 (Y): N 122.100 122.100 120.301 1.799 RESID 31 (Y): C 176.900 176.900 177.510 -0.610 RESID 31 (Y): CA 53.790 53.790 61.451 -7.661 RESID 32 (I): N 125.700 125.700 118.382 7.318 RESID 32 (I): C 175.000 175.000 178.256 -3.256 RESID 32 (I): CA 60.740 60.740 64.292 -3.552 RESID 33 (K): N 123.300 123.300 118.343 4.957 RESID 33 (K): C 173.900 173.900 177.500 -3.600 RESID 33 (K): CA 57.940 57.940 56.959 0.980 RESID 35 (R): N 131.800 131.800 124.102 7.698 RESID 35 (R): C 173.500 173.500 174.946 -1.446 RESID 35 (R): CA 57.950 57.950 55.076 2.874 RESID 36 (L): N 125.700 125.700 126.035 -0.335 RESID 36 (L): C 175.400 175.400 176.253 -0.853 RESID 36 (L): CA 56.210 56.210 54.440 1.770 RESID 37 (A): N 123.600 123.600 129.101 -5.501 RESID 37 (A): C 174.300 174.300 176.103 -1.803 RESID 37 (A): CA 56.250 56.250 50.025 6.225 RESID 38 (P): C 174.700 174.700 178.611 -3.911 RESID 38 (P): CA 60.650 60.650 64.876 -4.226 RESID 39 (G): N 106.200 106.200 106.272 -0.072 RESID 39 (G): C 173.500 173.500 175.599 -2.099 RESID 39 (G): CA 50.150 50.150 46.617 3.533 RESID 41 (A): N 127.600 127.600 121.661 5.939 RESID 41 (A): C 174.800 174.800 178.946 -4.146 RESID 41 (A): CA 50.700 50.700 54.943 -4.243 RESID 42 (Y): N 122.400 122.400 120.678 1.722 RESID 42 (Y): C 175.300 175.300 177.267 -1.967 RESID 42 (Y): CA 55.860 55.860 61.599 -5.739 RESID 43 (A): N 129.400 129.400 121.926 7.474 RESID 43 (A): C 175.000 175.000 179.531 -4.531 RESID 43 (A): CA 50.090 50.090 54.957 -4.867 RESID 44 (F): N 123.400 123.400 119.193 4.207 RESID 44 (F): C 172.600 172.600 176.904 -4.304 RESID 44 (F): CA 53.100 53.100 61.355 -8.255 RESID 45 (Y): N 119.800 119.800 120.360 -0.560 RESID 45 (Y): C 176.100 176.100 177.546 -1.446 RESID 45 (Y): CA 54.110 54.110 60.684 -6.574 RESID 47 (V): N 130.500 130.500 119.441 11.059 RESID 47 (V): C 171.200 171.200 176.501 -5.301 RESID 47 (V): CA 62.030 62.030 62.808 -0.778 RESID 48 (W): N 125.200 125.200 122.297 2.903 RESID 49 (P): C 173.600 173.600 178.463 -4.863 RESID 49 (P): CA 60.690 60.690 65.659 -4.969 RESID 50 (L): N 126.800 126.800 116.569 10.231 RESID 50 (L): C 174.100 174.100 179.105 -5.005 RESID 50 (L): CA 53.080 53.080 57.561 -4.481 RESID 51 (L): N 126.500 126.500 120.476 6.024 RESID 51 (L): CA 53.710 53.710 58.057 -4.347 RESID 52 (L): N 126.900 126.900 119.276 7.624 RESID 52 (L): CA 54.240 54.240 57.896 -3.656 RESID 53 (L): N 125.500 125.500 118.902 6.598 RESID 53 (L): CA 53.890 53.890 58.215 -4.325 RESID 54 (L): N 126.200 126.200 120.346 5.854 RESID 54 (L): CA 54.060 54.060 58.037 -3.977 RESID 55 (L): N 126.200 126.200 117.581 8.619 RESID 55 (L): CA 53.750 53.750 57.121 -3.371 RESID 57 (L): N 125.800 125.800 119.216 6.584 RESID 57 (L): CA 53.780 53.780 54.408 -0.628 N HA C CA CB H RESID 7 (V): 6.879 ----- -4.225 -4.714 ----- ----- RESID 8 (L): 12.293 ----- -3.942 -1.477 ----- ----- RESID 9 (N): 10.769 ----- -3.000 -2.642 ----- ----- RESID 10 (A): 8.399 ----- -5.537 -2.050 ----- ----- RESID 11 (A): 1.539 ----- -4.602 -4.904 ----- ----- RESID 12 (S): 6.162 ----- -2.300 -3.711 ----- ----- RESID 13 (V): 4.809 ----- -3.086 -5.448 ----- ----- RESID 14 (A): 4.648 ----- -7.595 -4.539 ----- ----- RESID 15 (G): 0.792 ----- -0.702 3.333 ----- ----- RESID 16 (A): 0.358 ----- -2.023 -4.302 ----- ----- RESID 17 (H): 1.643 ----- -2.931 -2.161 ----- ----- RESID 19 (I): 1.362 ----- -4.241 -3.032 ----- ----- RESID 20 (L): 3.862 ----- -3.300 -3.382 ----- ----- RESID 21 (S): 2.875 ----- -4.249 -5.609 ----- ----- RESID 22 (F): 0.513 ----- 0.159 -2.680 ----- ----- RESID 23 (L): -4.597 ----- -4.539 -3.654 ----- ----- RESID 24 (V): 10.339 ----- -2.228 -4.968 ----- ----- RESID 25 (F): -1.546 ----- -3.921 -7.474 ----- ----- RESID 26 (F): 2.816 ----- -4.597 -4.135 ----- ----- RESID 27 (S): 4.653 ----- -3.984 -3.307 ----- ----- RESID 28 (A): -1.004 ----- -1.282 -4.465 ----- ----- RESID 29 (A): 5.010 ----- -4.093 -2.441 ----- ----- RESID 30 (W): 9.314 ----- -3.958 -4.032 ----- ----- RESID 31 (Y): 1.799 ----- -0.610 -7.661 ----- ----- RESID 32 (I): 7.318 ----- -3.256 -3.552 ----- ----- RESID 33 (K): 4.957 ----- -3.600 0.980 ----- ----- RESID 35 (R): 7.698 ----- -1.446 2.874 ----- ----- RESID 36 (L): -0.335 ----- -0.853 1.770 ----- ----- RESID 37 (A): -5.501 ----- -1.803 6.225 ----- ----- RESID 38 (P): ----- ----- -3.911 -4.226 ----- ----- RESID 39 (G): -0.072 ----- -2.099 3.533 ----- ----- RESID 41 (A): 5.939 ----- -4.146 -4.243 ----- ----- RESID 42 (Y): 1.722 ----- -1.967 -5.739 ----- ----- RESID 43 (A): 7.474 ----- -4.531 -4.867 ----- ----- RESID 44 (F): 4.207 ----- -4.304 -8.255 ----- ----- RESID 45 (Y): -0.560 ----- -1.446 -6.574 ----- ----- RESID 47 (V): 11.059 ----- -5.301 -0.778 ----- ----- RESID 48 (W): 2.903 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.863 -4.969 ----- ----- RESID 50 (L): 10.231 ----- -5.005 -4.481 ----- ----- RESID 51 (L): 6.024 ----- ----- -4.347 ----- ----- RESID 52 (L): 7.624 ----- ----- -3.656 ----- ----- RESID 53 (L): 6.598 ----- ----- -4.325 ----- ----- RESID 54 (L): 5.854 ----- ----- -3.977 ----- ----- RESID 55 (L): 8.619 ----- ----- -3.371 ----- ----- RESID 57 (L): 6.584 ----- ----- -0.628 ----- ----- DATA CS_STAT_INFO N RMS: 5.972 ppm Count: 45 Average Difference: -4.378 +/- 4.107 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.660 ppm Count: 40 Average Difference: 3.305 +/- 1.593 ppm DATA CS_STAT_INFO CA RMS: 4.313 ppm Count: 46 Average Difference: 3.163 +/- 2.965 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (V): N 126.400 126.400 120.224 6.176 RESID 6 (V): C 173.900 173.900 177.489 -3.589 RESID 6 (V): CA 61.030 61.030 64.971 -3.941 RESID 7 (V): N 126.800 126.800 118.780 8.020 RESID 7 (V): C 173.400 173.400 177.771 -4.371 RESID 7 (V): CA 60.890 60.890 66.145 -5.255 RESID 8 (L): N 130.000 130.000 119.325 10.675 RESID 8 (L): C 174.900 174.900 178.280 -3.380 RESID 8 (L): CA 55.570 55.570 57.497 -1.927 RESID 9 (N): N 128.300 128.300 117.323 10.977 RESID 9 (N): C 173.600 173.600 177.192 -3.592 RESID 9 (N): CA 53.070 53.070 55.201 -2.131 RESID 10 (A): N 129.900 129.900 122.240 7.660 RESID 10 (A): C 173.700 173.700 179.142 -5.442 RESID 10 (A): CA 52.830 52.830 54.952 -2.122 RESID 11 (A): N 122.400 122.400 120.773 1.627 RESID 11 (A): C 175.000 175.000 179.897 -4.897 RESID 11 (A): CA 50.280 50.280 54.876 -4.596 RESID 12 (S): N 120.400 120.400 114.798 5.602 RESID 12 (S): C 174.600 174.600 176.538 -1.938 RESID 12 (S): CA 57.780 57.780 62.135 -4.355 RESID 13 (V): N 126.200 126.200 121.704 4.496 RESID 13 (V): C 174.800 174.800 177.808 -3.008 RESID 13 (V): CA 60.690 60.690 65.891 -5.200 RESID 14 (A): N 125.500 125.500 121.153 4.347 RESID 14 (A): C 171.900 171.900 179.708 -7.808 RESID 14 (A): CA 49.920 49.920 54.290 -4.370 RESID 15 (G): N 107.800 107.800 107.116 0.684 RESID 15 (G): C 174.900 174.900 175.566 -0.666 RESID 15 (G): CA 50.150 50.150 46.800 3.350 RESID 16 (A): N 124.800 124.800 124.353 0.447 RESID 16 (A): C 176.700 176.700 179.310 -2.610 RESID 16 (A): CA 50.510 50.510 54.651 -4.141 RESID 17 (H): N 120.700 120.700 117.935 2.765 RESID 17 (H): C 174.600 174.600 177.980 -3.380 RESID 17 (H): CA 57.940 57.940 60.509 -2.569 RESID 19 (I): N 124.200 124.200 122.389 1.811 RESID 19 (I): C 174.000 174.000 178.036 -4.036 RESID 19 (I): CA 60.010 60.010 62.705 -2.695 RESID 20 (L): N 124.100 124.100 119.783 4.317 RESID 20 (L): C 175.900 175.900 179.519 -3.619 RESID 20 (L): CA 55.050 55.050 58.092 -3.042 RESID 21 (S): N 118.800 118.800 115.489 3.311 RESID 21 (S): C 172.500 172.500 176.919 -4.419 RESID 21 (S): CA 56.690 56.690 61.488 -4.798 RESID 22 (F): N 120.800 120.800 120.763 0.037 RESID 22 (F): C 178.000 178.000 177.629 0.371 RESID 22 (F): CA 58.880 58.880 61.106 -2.226 RESID 23 (L): N 116.700 116.700 119.353 -2.653 RESID 23 (L): C 174.100 174.100 178.893 -4.793 RESID 23 (L): CA 54.820 54.820 58.294 -3.474 RESID 24 (V): N 129.400 129.400 120.781 8.619 RESID 24 (V): C 175.900 175.900 178.703 -2.803 RESID 24 (V): CA 61.960 61.960 66.652 -4.692 RESID 25 (F): N 120.700 120.700 121.600 -0.900 RESID 25 (F): C 173.400 173.400 177.247 -3.847 RESID 25 (F): CA 54.850 54.850 62.069 -7.219 RESID 26 (F): N 122.600 122.600 119.913 2.687 RESID 26 (F): C 172.700 172.700 177.045 -4.345 RESID 26 (F): CA 57.570 57.570 61.434 -3.864 RESID 27 (S): N 119.500 119.500 114.886 4.614 RESID 27 (S): C 172.900 172.900 177.133 -4.233 RESID 27 (S): CA 57.820 57.820 61.114 -3.294 RESID 28 (A): N 121.900 121.900 124.058 -2.158 RESID 28 (A): C 177.700 177.700 179.218 -1.518 RESID 28 (A): CA 49.910 49.910 54.241 -4.331 RESID 29 (A): N 126.800 126.800 121.017 5.783 RESID 29 (A): C 174.900 174.900 178.531 -3.631 RESID 29 (A): CA 52.170 52.170 54.532 -2.362 RESID 30 (W): N 126.900 126.900 117.807 9.093 RESID 30 (W): C 174.200 174.200 178.512 -4.312 RESID 30 (W): CA 56.210 56.210 60.874 -4.664 RESID 31 (Y): N 122.100 122.100 117.262 4.838 RESID 31 (Y): C 176.900 176.900 177.367 -0.467 RESID 31 (Y): CA 53.790 53.790 61.298 -7.508 RESID 32 (I): N 125.700 125.700 117.776 7.924 RESID 32 (I): C 175.000 175.000 177.665 -2.665 RESID 32 (I): CA 60.740 60.740 63.344 -2.604 RESID 33 (K): N 123.300 123.300 119.073 4.227 RESID 33 (K): C 173.900 173.900 177.918 -4.018 RESID 33 (K): CA 57.940 57.940 57.880 0.060 RESID 35 (R): N 131.800 131.800 120.798 11.002 RESID 35 (R): C 173.500 173.500 174.679 -1.179 RESID 35 (R): CA 57.950 57.950 55.646 2.304 RESID 36 (L): N 125.700 125.700 124.664 1.036 RESID 36 (L): C 175.400 175.400 176.434 -1.034 RESID 36 (L): CA 56.210 56.210 54.578 1.632 RESID 37 (A): N 123.600 123.600 127.967 -4.367 RESID 37 (A): C 174.300 174.300 175.747 -1.447 RESID 37 (A): CA 56.250 56.250 51.265 4.985 RESID 38 (P): C 174.700 174.700 178.590 -3.890 RESID 38 (P): CA 60.650 60.650 65.131 -4.481 RESID 39 (G): N 106.200 106.200 107.357 -1.157 RESID 39 (G): C 173.500 173.500 176.113 -2.613 RESID 39 (G): CA 50.150 50.150 46.858 3.292 RESID 41 (A): N 127.600 127.600 122.059 5.541 RESID 41 (A): C 174.800 174.800 179.740 -4.940 RESID 41 (A): CA 50.700 50.700 54.854 -4.154 RESID 42 (Y): N 122.400 122.400 118.885 3.515 RESID 42 (Y): C 175.300 175.300 178.155 -2.855 RESID 42 (Y): CA 55.860 55.860 62.061 -6.201 RESID 43 (A): N 129.400 129.400 122.937 6.463 RESID 43 (A): C 175.000 175.000 179.548 -4.548 RESID 43 (A): CA 50.090 50.090 55.179 -5.089 RESID 44 (F): N 123.400 123.400 119.357 4.043 RESID 44 (F): C 172.600 172.600 176.989 -4.389 RESID 44 (F): CA 53.100 53.100 61.413 -8.313 RESID 45 (Y): N 119.800 119.800 120.001 -0.201 RESID 45 (Y): C 176.100 176.100 177.716 -1.616 RESID 45 (Y): CA 54.110 54.110 61.129 -7.019 RESID 47 (V): N 130.500 130.500 120.665 9.835 RESID 47 (V): C 171.200 171.200 176.619 -5.419 RESID 47 (V): CA 62.030 62.030 64.793 -2.763 RESID 48 (W): N 125.200 125.200 120.603 4.597 RESID 49 (P): C 173.600 173.600 178.160 -4.560 RESID 49 (P): CA 60.690 60.690 65.454 -4.764 RESID 50 (L): N 126.800 126.800 120.023 6.777 RESID 50 (L): C 174.100 174.100 178.562 -4.462 RESID 50 (L): CA 53.080 53.080 57.527 -4.447 RESID 51 (L): N 126.500 126.500 118.961 7.539 RESID 51 (L): CA 53.710 53.710 57.954 -4.244 RESID 52 (L): N 126.900 126.900 118.876 8.024 RESID 52 (L): CA 54.240 54.240 57.881 -3.641 RESID 53 (L): N 125.500 125.500 118.652 6.848 RESID 53 (L): CA 53.890 53.890 57.570 -3.680 RESID 54 (L): N 126.200 126.200 119.127 7.073 RESID 54 (L): CA 54.060 54.060 57.796 -3.736 RESID 55 (L): N 126.200 126.200 117.370 8.830 RESID 55 (L): CA 53.750 53.750 57.096 -3.346 RESID 57 (L): N 125.800 125.800 121.402 4.398 RESID 57 (L): CA 53.780 53.780 53.449 0.331 N HA C CA CB H RESID 7 (V): 8.020 ----- -4.371 -5.255 ----- ----- RESID 8 (L): 10.675 ----- -3.380 -1.927 ----- ----- RESID 9 (N): 10.977 ----- -3.592 -2.131 ----- ----- RESID 10 (A): 7.660 ----- -5.442 -2.122 ----- ----- RESID 11 (A): 1.627 ----- -4.897 -4.596 ----- ----- RESID 12 (S): 5.602 ----- -1.938 -4.355 ----- ----- RESID 13 (V): 4.496 ----- -3.008 -5.200 ----- ----- RESID 14 (A): 4.347 ----- -7.808 -4.370 ----- ----- RESID 15 (G): 0.684 ----- -0.666 3.350 ----- ----- RESID 16 (A): 0.447 ----- -2.610 -4.141 ----- ----- RESID 17 (H): 2.765 ----- -3.380 -2.569 ----- ----- RESID 19 (I): 1.811 ----- -4.036 -2.695 ----- ----- RESID 20 (L): 4.317 ----- -3.619 -3.042 ----- ----- RESID 21 (S): 3.311 ----- -4.419 -4.798 ----- ----- RESID 22 (F): 0.037 ----- 0.371 -2.226 ----- ----- RESID 23 (L): -2.653 ----- -4.793 -3.474 ----- ----- RESID 24 (V): 8.619 ----- -2.803 -4.692 ----- ----- RESID 25 (F): -0.900 ----- -3.847 -7.219 ----- ----- RESID 26 (F): 2.687 ----- -4.345 -3.864 ----- ----- RESID 27 (S): 4.614 ----- -4.233 -3.294 ----- ----- RESID 28 (A): -2.158 ----- -1.518 -4.331 ----- ----- RESID 29 (A): 5.783 ----- -3.631 -2.362 ----- ----- RESID 30 (W): 9.093 ----- -4.312 -4.664 ----- ----- RESID 31 (Y): 4.838 ----- -0.467 -7.508 ----- ----- RESID 32 (I): 7.924 ----- -2.665 -2.604 ----- ----- RESID 33 (K): 4.227 ----- -4.018 0.060 ----- ----- RESID 35 (R): 11.002 ----- -1.179 2.304 ----- ----- RESID 36 (L): 1.036 ----- -1.034 1.632 ----- ----- RESID 37 (A): -4.367 ----- -1.447 4.985 ----- ----- RESID 38 (P): ----- ----- -3.890 -4.481 ----- ----- RESID 39 (G): -1.157 ----- -2.613 3.292 ----- ----- RESID 41 (A): 5.541 ----- -4.940 -4.154 ----- ----- RESID 42 (Y): 3.515 ----- -2.855 -6.201 ----- ----- RESID 43 (A): 6.463 ----- -4.548 -5.089 ----- ----- RESID 44 (F): 4.043 ----- -4.389 -8.313 ----- ----- RESID 45 (Y): -0.201 ----- -1.616 -7.019 ----- ----- RESID 47 (V): 9.835 ----- -5.419 -2.763 ----- ----- RESID 48 (W): 4.597 ----- ----- ----- ----- ----- RESID 49 (P): ----- ----- -4.560 -4.764 ----- ----- RESID 50 (L): 6.777 ----- -4.462 -4.447 ----- ----- RESID 51 (L): 7.539 ----- ----- -4.244 ----- ----- RESID 52 (L): 8.024 ----- ----- -3.641 ----- ----- RESID 53 (L): 6.848 ----- ----- -3.680 ----- ----- RESID 54 (L): 7.073 ----- ----- -3.736 ----- ----- RESID 55 (L): 8.830 ----- ----- -3.346 ----- ----- RESID 57 (L): 4.398 ----- ----- 0.331 ----- ----- DATA CS_STAT_INFO N RMS: 5.904 ppm Count: 45 Average Difference: -4.552 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.752 ppm Count: 40 Average Difference: 3.399 +/- 1.608 ppm DATA CS_STAT_INFO CA RMS: 4.239 ppm Count: 46 Average Difference: 3.202 +/- 2.809 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm