For BMRB entry 17931: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.758 -2.658 RESID 717 (L): HA 4.130 4.130 4.191 -0.061 RESID 717 (L): C 177.505 177.505 177.854 -0.349 RESID 717 (L): CA 56.674 56.674 57.415 -0.741 RESID 717 (L): CB 41.853 41.853 41.082 0.771 RESID 717 (L): H 7.866 7.866 8.039 -0.173 RESID 718 (L): N 118.481 118.481 116.380 2.101 RESID 718 (L): HA 4.057 4.057 4.026 0.031 RESID 718 (L): C 177.643 177.643 178.205 -0.562 RESID 718 (L): CA 56.943 56.943 57.480 -0.537 RESID 718 (L): CB 41.735 41.735 41.128 0.607 RESID 718 (L): H 7.746 7.746 7.958 -0.212 RESID 719 (I): N 116.207 116.207 116.857 -0.650 RESID 719 (I): HA 3.911 3.911 3.953 -0.042 RESID 719 (I): C 176.774 176.774 178.679 -1.905 RESID 719 (I): CA 62.960 62.960 62.539 0.421 RESID 719 (I): CB 38.219 38.219 37.233 0.986 RESID 719 (I): H 7.724 7.724 7.133 0.591 RESID 720 (T): N 114.581 114.581 116.213 -1.632 RESID 720 (T): HA 4.161 4.161 4.211 -0.050 RESID 720 (T): C 175.458 175.458 176.942 -1.484 RESID 720 (T): CA 64.390 64.390 65.165 -0.775 RESID 720 (T): CB 69.052 69.052 68.530 0.522 RESID 720 (T): H 7.802 7.802 8.312 -0.510 RESID 721 (I): N 119.805 119.805 122.094 -2.289 RESID 721 (I): HA 3.909 3.909 3.511 0.398 RESID 721 (I): C 176.102 176.102 177.376 -1.274 RESID 721 (I): CA 63.025 63.025 65.244 -2.219 RESID 721 (I): CB 38.104 38.104 37.509 0.595 RESID 721 (I): H 7.751 7.751 7.504 0.247 RESID 722 (H): N 118.760 118.760 117.600 1.160 RESID 722 (H): HA 4.615 4.615 4.254 0.361 RESID 722 (H): C 174.538 174.538 176.089 -1.551 RESID 722 (H): CA 57.344 57.344 58.172 -0.828 RESID 722 (H): CB 29.375 29.375 29.794 -0.419 RESID 722 (H): H 8.097 8.097 7.565 0.532 RESID 723 (D): N 117.884 117.884 116.646 1.238 RESID 723 (D): HA 4.594 4.594 4.985 -0.391 RESID 723 (D): C 176.829 176.829 175.937 0.892 RESID 723 (D): CA 54.176 54.176 54.684 -0.508 RESID 723 (D): CB 41.500 41.500 41.554 -0.054 RESID 723 (D): H 7.969 7.969 8.081 -0.112 RESID 724 (R): N 121.014 121.014 119.713 1.301 RESID 724 (R): HA 4.204 4.204 4.142 0.062 RESID 724 (R): C 177.662 177.662 177.515 0.147 RESID 724 (R): CA 56.819 56.819 59.135 -2.316 RESID 724 (R): CB 32.703 32.703 29.893 2.810 RESID 724 (R): H 8.216 8.216 7.520 0.696 RESID 725 (K): HA 4.135 4.135 4.079 0.056 RESID 725 (K): C 178.127 178.127 177.768 0.359 RESID 725 (K): CA 57.747 57.747 58.811 -1.064 RESID 725 (K): CB 32.190 32.190 31.735 0.455 RESID 726 (E): HA 4.096 4.096 4.158 -0.062 RESID 726 (E): C 177.791 177.791 177.857 -0.066 RESID 726 (E): CA 58.406 58.406 57.370 1.036 RESID 726 (E): CB 29.340 29.340 30.114 -0.774 RESID 727 (F): N 118.859 118.859 119.889 -1.030 RESID 727 (F): HA 4.378 4.378 4.456 -0.078 RESID 727 (F): C 176.439 176.439 177.371 -0.932 RESID 727 (F): CA 59.332 59.332 59.901 -0.569 RESID 727 (F): CB 39.160 39.160 39.526 -0.366 RESID 727 (F): H 7.922 7.922 8.482 -0.560 RESID 728 (A): N 122.111 122.111 122.051 0.060 RESID 728 (A): HA 4.158 4.158 3.515 0.643 RESID 728 (A): C 178.542 178.542 178.969 -0.427 RESID 728 (A): CA 54.083 54.083 54.817 -0.734 RESID 728 (A): CB 18.409 18.409 17.761 0.648 RESID 728 (A): H 7.970 7.970 7.708 0.262 RESID 729 (K): N 117.588 117.588 118.625 -1.037 RESID 729 (K): HA 4.096 4.096 3.932 0.164 RESID 729 (K): C 177.664 177.664 178.646 -0.982 RESID 729 (K): CA 56.930 56.930 58.541 -1.611 RESID 729 (K): CB 30.515 30.515 31.921 -1.405 RESID 729 (K): H 7.792 7.792 7.721 0.071 RESID 730 (F): N 119.916 119.916 116.683 3.233 RESID 730 (F): HA 4.379 4.379 4.352 0.027 RESID 730 (F): C 176.732 176.732 178.287 -1.555 RESID 730 (F): CA 59.753 59.753 59.441 0.312 RESID 730 (F): CB 39.010 39.010 38.981 0.029 RESID 730 (F): H 7.874 7.874 7.478 0.396 RESID 731 (E): N 119.398 119.398 119.227 0.171 RESID 731 (E): HA 4.065 4.065 3.962 0.103 RESID 731 (E): C 177.920 177.920 178.668 -0.748 RESID 731 (E): CA 57.825 57.825 59.271 -1.446 RESID 731 (E): CB 29.349 29.349 28.761 0.588 RESID 731 (E): H 8.178 8.178 7.776 0.402 RESID 732 (E): N 120.386 120.386 120.067 0.319 RESID 732 (E): HA 4.050 4.050 3.980 0.070 RESID 732 (E): C 178.097 178.097 179.277 -1.180 RESID 732 (E): CA 58.307 58.307 59.290 -0.983 RESID 732 (E): CB 29.388 29.388 29.245 0.143 RESID 732 (E): H 8.117 8.117 8.631 -0.514 RESID 733 (E): N 119.473 119.473 118.853 0.620 RESID 733 (E): HA 4.056 4.056 4.055 0.001 RESID 733 (E): C 177.228 177.228 178.109 -0.881 RESID 733 (E): CA 58.298 58.298 58.995 -0.697 RESID 733 (E): CB 29.447 29.447 29.362 0.085 RESID 733 (E): H 8.130 8.130 7.661 0.469 RESID 734 (R): N 118.929 118.929 118.997 -0.068 RESID 734 (R): HA 4.029 4.029 4.262 -0.233 RESID 734 (R): C 177.402 177.402 177.932 -0.530 RESID 734 (R): CA 58.400 58.400 58.151 0.249 RESID 734 (R): CB 32.170 32.170 30.441 1.730 RESID 734 (R): H 8.032 8.032 7.725 0.307 RESID 735 (A): N 121.514 121.514 119.578 1.936 RESID 735 (A): HA 4.129 4.129 4.347 -0.218 RESID 735 (A): C 179.108 179.108 179.443 -0.335 RESID 735 (A): CA 53.559 53.559 54.078 -0.519 RESID 735 (A): CB 18.561 18.561 18.922 -0.361 RESID 735 (A): H 7.853 7.853 8.226 -0.373 RESID 736 (R): N 117.944 117.944 118.731 -0.787 RESID 736 (R): HA 4.110 4.110 4.405 -0.295 RESID 736 (R): C 176.643 176.643 177.511 -0.868 RESID 736 (R): CA 56.737 56.737 56.772 -0.035 RESID 736 (R): CB 30.573 30.573 30.804 -0.231 RESID 736 (R): H 7.850 7.850 8.206 -0.356 RESID 737 (A): N 122.381 122.381 122.244 0.137 RESID 737 (A): HA 4.151 4.151 4.112 0.039 RESID 737 (A): C 177.640 177.640 178.918 -1.278 RESID 737 (A): CA 52.770 52.770 55.115 -2.345 RESID 737 (A): CB 18.747 18.747 18.330 0.417 RESID 737 (A): H 7.776 7.776 7.936 -0.160 RESID 738 (K): N 118.327 118.327 115.515 2.812 RESID 738 (K): HA 4.159 4.159 4.297 -0.138 RESID 738 (K): C 176.483 176.483 176.383 0.100 RESID 738 (K): CA 56.468 56.468 56.599 -0.131 RESID 738 (K): CB 32.526 32.526 32.821 -0.295 RESID 738 (K): H 7.838 7.838 8.729 -0.891 RESID 739 (W): N 120.598 120.598 119.544 1.054 RESID 739 (W): HA 4.601 4.601 4.905 -0.304 RESID 739 (W): C 175.904 175.904 175.926 -0.022 RESID 739 (W): CA 56.947 56.947 56.434 0.513 RESID 739 (W): CB 29.521 29.521 29.479 0.042 RESID 739 (W): H 7.958 7.958 7.250 0.708 RESID 740 (D): N 121.214 121.214 122.367 -1.153 RESID 740 (D): HA 4.151 4.151 4.282 -0.131 RESID 740 (D): C 176.626 176.626 177.636 -1.010 RESID 740 (D): CA 54.173 54.173 58.468 -4.295 RESID 740 (D): CB 40.971 40.971 40.845 0.126 RESID 740 (D): H 8.248 8.248 7.964 0.284 RESID 741 (T): N 113.708 113.708 112.702 1.006 RESID 741 (T): HA 4.221 4.221 4.119 0.102 RESID 741 (T): C 174.851 174.851 174.861 -0.010 RESID 741 (T): CA 62.439 62.439 64.398 -1.959 RESID 741 (T): CB 69.255 69.255 68.868 0.387 RESID 741 (T): H 7.945 7.945 8.342 -0.397 RESID 742 (A): N 124.543 124.543 121.945 2.598 RESID 742 (A): HA 4.196 4.196 4.387 -0.191 RESID 742 (A): C 177.509 177.509 179.085 -1.576 RESID 742 (A): CA 52.953 52.953 54.047 -1.094 RESID 742 (A): CB 18.949 18.949 19.173 -0.224 RESID 742 (A): H 8.113 8.113 7.574 0.539 RESID 743 (N): N 116.039 116.039 115.753 0.286 RESID 743 (N): HA 4.599 4.599 4.814 -0.215 RESID 743 (N): C 174.330 174.330 175.658 -1.328 RESID 743 (N): CA 52.868 52.868 54.569 -1.701 RESID 743 (N): CB 38.995 38.995 40.468 -1.473 RESID 743 (N): H 8.055 8.055 8.087 -0.032 RESID 744 (N): N 119.625 119.625 119.455 0.170 RESID 744 (N): HA 4.608 4.608 5.171 -0.563 RESID 744 (N): CA 50.940 50.940 51.157 -0.217 RESID 744 (N): CB 38.798 38.798 39.941 -1.143 RESID 744 (N): H 8.015 8.015 8.023 -0.008 RESID 745 (P): HA 4.372 4.372 4.322 0.050 RESID 745 (P): C 177.196 177.196 177.152 0.044 RESID 745 (P): CA 63.583 63.583 64.476 -0.893 RESID 745 (P): CB 31.888 31.888 32.200 -0.312 RESID 749 (E): N 121.140 121.140 121.088 0.052 RESID 749 (E): HA 4.206 4.206 4.184 0.022 RESID 749 (E): C 176.764 176.764 178.532 -1.768 RESID 749 (E): CA 56.698 56.698 58.698 -2.000 RESID 749 (E): CB 29.784 29.784 29.965 -0.181 RESID 749 (E): H 8.215 8.215 8.896 -0.681 RESID 750 (A): N 124.506 124.506 120.549 3.957 RESID 750 (A): HA 4.276 4.276 4.121 0.155 RESID 750 (A): C 178.054 178.054 178.957 -0.903 RESID 750 (A): CA 53.011 53.011 54.267 -1.256 RESID 750 (A): CB 19.021 19.021 17.827 1.194 RESID 750 (A): H 8.335 8.335 8.355 -0.020 RESID 751 (T): N 111.925 111.925 115.207 -3.282 RESID 751 (T): HA 4.225 4.225 4.103 0.122 RESID 751 (T): C 175.137 175.137 176.789 -1.652 RESID 751 (T): CA 62.508 62.508 66.625 -4.117 RESID 751 (T): CB 69.600 69.600 68.209 1.391 RESID 751 (T): H 8.007 8.007 8.038 -0.031 RESID 752 (S): N 117.676 117.676 114.197 3.479 RESID 752 (S): HA 4.567 4.567 4.267 0.300 RESID 752 (S): C 174.881 174.881 176.033 -1.152 RESID 752 (S): CA 58.856 58.856 60.882 -2.026 RESID 752 (S): CB 63.705 63.705 62.942 0.763 RESID 752 (S): H 8.156 8.156 7.978 0.178 RESID 753 (T): N 116.343 116.343 113.581 2.762 RESID 753 (T): HA 4.126 4.126 4.144 -0.018 RESID 753 (T): C 174.555 174.555 174.970 -0.415 RESID 753 (T): CA 62.889 62.889 64.119 -1.230 RESID 753 (T): CB 69.292 69.292 68.283 1.009 RESID 753 (T): H 8.042 8.042 7.310 0.732 RESID 754 (F): N 120.983 120.983 120.233 0.750 RESID 754 (F): HA 4.567 4.567 4.718 -0.151 RESID 754 (F): C 175.956 175.956 176.026 -0.070 RESID 754 (F): CA 58.289 58.289 57.504 0.785 RESID 754 (F): CB 39.222 39.222 40.212 -0.991 RESID 754 (F): H 8.163 8.163 7.631 0.532 RESID 755 (T): N 114.474 114.474 114.771 -0.297 RESID 755 (T): HA 4.159 4.159 4.355 -0.196 RESID 755 (T): C 174.168 174.168 174.372 -0.204 RESID 755 (T): CA 62.446 62.446 62.821 -0.375 RESID 755 (T): CB 69.403 69.403 68.659 0.744 RESID 755 (T): H 7.943 7.943 8.136 -0.193 RESID 756 (N): N 120.598 120.598 125.380 -4.782 RESID 756 (N): HA 4.599 4.599 4.795 -0.196 RESID 756 (N): C 175.438 175.438 176.291 -0.853 RESID 756 (N): CA 53.625 53.625 54.331 -0.706 RESID 756 (N): CB 38.852 38.852 39.373 -0.521 RESID 756 (N): H 8.254 8.254 8.503 -0.249 RESID 757 (I): N 119.988 119.988 120.787 -0.799 RESID 757 (I): HA 4.133 4.133 3.990 0.143 RESID 757 (I): C 176.180 176.180 176.452 -0.272 RESID 757 (I): CA 61.607 61.607 63.180 -1.573 RESID 757 (I): CB 38.526 38.526 38.324 0.202 RESID 757 (I): H 7.988 7.988 8.518 -0.530 RESID 761 (G): N 109.795 109.795 109.028 0.767 RESID 761 (G): C 173.400 173.400 173.511 -0.111 RESID 761 (G): CA 45.241 45.241 45.198 0.043 RESID 761 (G): H 8.038 8.038 8.067 -0.029 N HA C CA CB H RESID 718 (L): 2.101 0.031 -0.562 -0.537 0.607 -0.212 RESID 719 (I): -0.650 -0.042 -1.905 0.421 0.986 0.591 RESID 720 (T): -1.632 -0.050 -1.484 -0.775 0.522 -0.510 RESID 721 (I): -2.289 0.398 -1.274 -2.219 0.595 0.247 RESID 722 (H): 1.160 0.361 -1.551 -0.828 -0.419 0.532 RESID 723 (D): 1.238 -0.391 0.892 -0.508 -0.054 -0.112 RESID 724 (R): 1.301 0.062 0.147 -2.316 2.810 0.696 RESID 725 (K): ----- 0.056 0.359 -1.064 0.455 ----- RESID 726 (E): ----- -0.062 -0.066 1.036 -0.774 ----- RESID 727 (F): -1.030 -0.078 -0.932 -0.569 -0.366 -0.560 RESID 728 (A): 0.060 0.643 -0.427 -0.734 0.648 0.262 RESID 729 (K): -1.037 0.164 -0.982 -1.611 -1.405 0.071 RESID 730 (F): 3.233 0.027 -1.555 0.312 0.029 0.396 RESID 731 (E): 0.171 0.103 -0.748 -1.446 0.588 0.402 RESID 732 (E): 0.319 0.070 -1.180 -0.983 0.143 -0.514 RESID 733 (E): 0.620 0.001 -0.881 -0.697 0.085 0.469 RESID 734 (R): -0.068 -0.233 -0.530 0.249 1.730 0.307 RESID 735 (A): 1.936 -0.218 -0.335 -0.519 -0.361 -0.373 RESID 736 (R): -0.787 -0.295 -0.868 -0.035 -0.231 -0.356 RESID 737 (A): 0.137 0.039 -1.278 -2.345 0.417 -0.160 RESID 738 (K): 2.812 -0.138 0.100 -0.131 -0.295 -0.891 RESID 739 (W): 1.054 -0.304 -0.022 0.513 0.042 0.708 RESID 740 (D): -1.153 -0.131 -1.010 -4.295 0.126 0.284 RESID 741 (T): 1.006 0.102 -0.010 -1.959 0.387 -0.397 RESID 742 (A): 2.598 -0.191 -1.576 -1.094 -0.224 0.539 RESID 743 (N): 0.286 -0.215 -1.328 -1.701 -1.473 -0.032 RESID 744 (N): 0.170 -0.563 ----- -0.217 -1.143 -0.008 RESID 745 (P): ----- 0.050 0.044 -0.893 -0.312 ----- RESID 749 (E): 0.052 0.022 -1.768 -2.000 -0.181 -0.681 RESID 750 (A): 3.957 0.155 -0.903 -1.256 1.194 -0.020 RESID 751 (T): -3.282 0.122 -1.652 -4.117 1.391 -0.031 RESID 752 (S): 3.479 0.300 -1.152 -2.026 0.763 0.178 RESID 753 (T): 2.762 -0.018 -0.415 -1.230 1.009 0.732 RESID 754 (F): 0.750 -0.151 -0.070 0.785 -0.991 0.532 RESID 755 (T): -0.297 -0.196 -0.204 -0.375 0.744 -0.193 RESID 756 (N): -4.782 -0.196 -0.853 -0.706 -0.521 -0.249 RESID 757 (I): -0.799 0.143 -0.272 -1.573 0.202 -0.530 RESID 761 (G): 0.767 ----- -0.111 0.043 ----- -0.029 DATA CS_STAT_INFO N RMS: 1.908 ppm Count: 36 Average Difference: -0.320 +/- 1.907 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 40 Average Difference: 0.030 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 38 Average Difference: 0.703 +/- 0.672 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 39 Average Difference: 0.978 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 38 Average Difference: -0.197 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 36 Average Difference: -0.026 +/- 0.434 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.237 -2.137 RESID 717 (L): HA 4.130 4.130 4.377 -0.247 RESID 717 (L): C 177.505 177.505 177.638 -0.133 RESID 717 (L): CA 56.674 56.674 56.999 -0.325 RESID 717 (L): CB 41.853 41.853 41.543 0.310 RESID 717 (L): H 7.866 7.866 7.928 -0.062 RESID 718 (L): N 118.481 118.481 118.761 -0.280 RESID 718 (L): HA 4.057 4.057 4.014 0.043 RESID 718 (L): C 177.643 177.643 179.036 -1.393 RESID 718 (L): CA 56.943 56.943 57.995 -1.052 RESID 718 (L): CB 41.735 41.735 40.804 0.931 RESID 718 (L): H 7.746 7.746 7.905 -0.159 RESID 719 (I): N 116.207 116.207 115.752 0.455 RESID 719 (I): HA 3.911 3.911 3.985 -0.074 RESID 719 (I): C 176.774 176.774 178.786 -2.012 RESID 719 (I): CA 62.960 62.960 63.359 -0.400 RESID 719 (I): CB 38.219 38.219 36.864 1.355 RESID 719 (I): H 7.724 7.724 7.638 0.086 RESID 720 (T): N 114.581 114.581 116.988 -2.407 RESID 720 (T): HA 4.161 4.161 4.173 -0.012 RESID 720 (T): C 175.458 175.458 176.529 -1.071 RESID 720 (T): CA 64.390 64.390 65.344 -0.954 RESID 720 (T): CB 69.052 69.052 68.112 0.940 RESID 720 (T): H 7.802 7.802 7.782 0.020 RESID 721 (I): N 119.805 119.805 121.511 -1.706 RESID 721 (I): HA 3.909 3.909 3.514 0.395 RESID 721 (I): C 176.102 176.102 177.593 -1.491 RESID 721 (I): CA 63.025 63.025 65.699 -2.674 RESID 721 (I): CB 38.104 38.104 37.443 0.661 RESID 721 (I): H 7.751 7.751 7.814 -0.063 RESID 722 (H): N 118.760 118.760 118.125 0.635 RESID 722 (H): HA 4.615 4.615 4.209 0.406 RESID 722 (H): C 174.538 174.538 177.439 -2.901 RESID 722 (H): CA 57.344 57.344 59.239 -1.895 RESID 722 (H): CB 29.375 29.375 29.634 -0.259 RESID 722 (H): H 8.097 8.097 7.564 0.533 RESID 723 (D): N 117.884 117.884 118.159 -0.275 RESID 723 (D): HA 4.594 4.594 4.734 -0.140 RESID 723 (D): C 176.829 176.829 178.007 -1.178 RESID 723 (D): CA 54.176 54.176 56.222 -2.046 RESID 723 (D): CB 41.500 41.500 41.226 0.274 RESID 723 (D): H 7.969 7.969 7.890 0.079 RESID 724 (R): N 121.014 121.014 121.737 -0.723 RESID 724 (R): HA 4.204 4.204 4.000 0.204 RESID 724 (R): C 177.662 177.662 178.359 -0.697 RESID 724 (R): CA 56.819 56.819 59.666 -2.846 RESID 724 (R): CB 32.703 32.703 30.238 2.465 RESID 724 (R): H 8.216 8.216 8.460 -0.244 RESID 725 (K): HA 4.135 4.135 4.208 -0.073 RESID 725 (K): C 178.127 178.127 177.681 0.446 RESID 725 (K): CA 57.747 57.747 58.387 -0.640 RESID 725 (K): CB 32.190 32.190 32.319 -0.130 RESID 726 (E): HA 4.096 4.096 4.425 -0.329 RESID 726 (E): C 177.791 177.791 178.140 -0.349 RESID 726 (E): CA 58.406 58.406 57.346 1.060 RESID 726 (E): CB 29.340 29.340 30.328 -0.988 RESID 727 (F): N 118.859 118.859 121.717 -2.858 RESID 727 (F): HA 4.378 4.378 4.583 -0.205 RESID 727 (F): C 176.439 176.439 176.914 -0.475 RESID 727 (F): CA 59.332 59.332 60.528 -1.196 RESID 727 (F): CB 39.160 39.160 39.546 -0.386 RESID 727 (F): H 7.922 7.922 8.278 -0.356 RESID 728 (A): N 122.111 122.111 121.659 0.452 RESID 728 (A): HA 4.158 4.158 3.723 0.435 RESID 728 (A): C 178.542 178.542 179.457 -0.915 RESID 728 (A): CA 54.083 54.083 55.327 -1.244 RESID 728 (A): CB 18.409 18.409 18.113 0.296 RESID 728 (A): H 7.970 7.970 8.329 -0.359 RESID 729 (K): N 117.588 117.588 117.741 -0.153 RESID 729 (K): HA 4.096 4.096 3.897 0.199 RESID 729 (K): C 177.664 177.664 178.968 -1.304 RESID 729 (K): CA 56.930 56.930 58.394 -1.464 RESID 729 (K): CB 30.515 30.515 31.595 -1.080 RESID 729 (K): H 7.792 7.792 7.705 0.087 RESID 730 (F): N 119.916 119.916 118.786 1.130 RESID 730 (F): HA 4.379 4.379 4.451 -0.072 RESID 730 (F): C 176.732 176.732 178.193 -1.461 RESID 730 (F): CA 59.753 59.753 61.433 -1.680 RESID 730 (F): CB 39.010 39.010 39.105 -0.096 RESID 730 (F): H 7.874 7.874 7.736 0.138 RESID 731 (E): N 119.398 119.398 118.177 1.221 RESID 731 (E): HA 4.065 4.065 3.891 0.174 RESID 731 (E): C 177.920 177.920 178.894 -0.974 RESID 731 (E): CA 57.825 57.825 59.325 -1.500 RESID 731 (E): CB 29.349 29.349 28.822 0.527 RESID 731 (E): H 8.178 8.178 7.657 0.521 RESID 732 (E): N 120.386 120.386 119.688 0.698 RESID 732 (E): HA 4.050 4.050 3.946 0.104 RESID 732 (E): C 178.097 178.097 178.944 -0.847 RESID 732 (E): CA 58.307 58.307 59.096 -0.789 RESID 732 (E): CB 29.388 29.388 29.386 0.003 RESID 732 (E): H 8.117 8.117 8.420 -0.303 RESID 733 (E): N 119.473 119.473 119.370 0.103 RESID 733 (E): HA 4.056 4.056 3.970 0.086 RESID 733 (E): C 177.228 177.228 178.815 -1.587 RESID 733 (E): CA 58.298 58.298 59.103 -0.805 RESID 733 (E): CB 29.447 29.447 29.330 0.117 RESID 733 (E): H 8.130 8.130 7.620 0.510 RESID 734 (R): N 118.929 118.929 119.043 -0.114 RESID 734 (R): HA 4.029 4.029 4.200 -0.171 RESID 734 (R): C 177.402 177.402 178.233 -0.831 RESID 734 (R): CA 58.400 58.400 58.247 0.153 RESID 734 (R): CB 32.170 32.170 30.154 2.016 RESID 734 (R): H 8.032 8.032 7.419 0.613 RESID 735 (A): N 121.514 121.514 121.729 -0.215 RESID 735 (A): HA 4.129 4.129 4.136 -0.007 RESID 735 (A): C 179.108 179.108 179.508 -0.400 RESID 735 (A): CA 53.559 53.559 54.908 -1.349 RESID 735 (A): CB 18.561 18.561 18.463 0.098 RESID 735 (A): H 7.853 7.853 8.426 -0.573 RESID 736 (R): N 117.944 117.944 118.936 -0.992 RESID 736 (R): HA 4.110 4.110 4.155 -0.045 RESID 736 (R): C 176.643 176.643 178.388 -1.745 RESID 736 (R): CA 56.737 56.737 58.512 -1.775 RESID 736 (R): CB 30.573 30.573 30.217 0.356 RESID 736 (R): H 7.850 7.850 8.551 -0.701 RESID 737 (A): N 122.381 122.381 120.708 1.673 RESID 737 (A): HA 4.151 4.151 4.139 0.012 RESID 737 (A): C 177.640 177.640 178.332 -0.692 RESID 737 (A): CA 52.770 52.770 54.495 -1.725 RESID 737 (A): CB 18.747 18.747 18.721 0.026 RESID 737 (A): H 7.776 7.776 7.887 -0.111 RESID 738 (K): N 118.327 118.327 112.881 5.446 RESID 738 (K): HA 4.159 4.159 4.434 -0.275 RESID 738 (K): C 176.483 176.483 177.068 -0.585 RESID 738 (K): CA 56.468 56.468 56.582 -0.114 RESID 738 (K): CB 32.526 32.526 34.856 -2.330 RESID 738 (K): H 7.838 7.838 7.633 0.205 RESID 739 (W): N 120.598 120.598 122.952 -2.354 RESID 739 (W): HA 4.601 4.601 4.998 -0.397 RESID 739 (W): C 175.904 175.904 175.527 0.377 RESID 739 (W): CA 56.947 56.947 56.022 0.925 RESID 739 (W): CB 29.521 29.521 29.696 -0.175 RESID 739 (W): H 7.958 7.958 8.726 -0.768 RESID 740 (D): N 121.214 121.214 120.715 0.499 RESID 740 (D): HA 4.151 4.151 4.372 -0.221 RESID 740 (D): C 176.626 176.626 177.613 -0.987 RESID 740 (D): CA 54.173 54.173 57.239 -3.067 RESID 740 (D): CB 40.971 40.971 40.308 0.663 RESID 740 (D): H 8.248 8.248 8.414 -0.166 RESID 741 (T): N 113.708 113.708 112.867 0.841 RESID 741 (T): HA 4.221 4.221 4.139 0.082 RESID 741 (T): C 174.851 174.851 174.401 0.450 RESID 741 (T): CA 62.439 62.439 63.736 -1.297 RESID 741 (T): CB 69.255 69.255 68.599 0.656 RESID 741 (T): H 7.945 7.945 8.168 -0.223 RESID 742 (A): N 124.543 124.543 122.815 1.728 RESID 742 (A): HA 4.196 4.196 4.467 -0.271 RESID 742 (A): C 177.509 177.509 179.000 -1.491 RESID 742 (A): CA 52.953 52.953 53.975 -1.022 RESID 742 (A): CB 18.949 18.949 19.385 -0.436 RESID 742 (A): H 8.113 8.113 7.296 0.817 RESID 743 (N): N 116.039 116.039 116.153 -0.114 RESID 743 (N): HA 4.599 4.599 4.599 -0.000 RESID 743 (N): C 174.330 174.330 175.788 -1.458 RESID 743 (N): CA 52.868 52.868 55.047 -2.179 RESID 743 (N): CB 38.995 38.995 39.291 -0.296 RESID 743 (N): H 8.055 8.055 8.478 -0.423 RESID 744 (N): N 119.625 119.625 118.025 1.600 RESID 744 (N): HA 4.608 4.608 5.092 -0.484 RESID 744 (N): CA 50.940 50.940 51.346 -0.406 RESID 744 (N): CB 38.798 38.798 40.004 -1.206 RESID 744 (N): H 8.015 8.015 7.560 0.455 RESID 745 (P): HA 4.372 4.372 4.287 0.085 RESID 745 (P): C 177.196 177.196 176.795 0.401 RESID 745 (P): CA 63.583 63.583 64.646 -1.063 RESID 745 (P): CB 31.888 31.888 32.319 -0.431 RESID 749 (E): N 121.140 121.140 118.569 2.571 RESID 749 (E): HA 4.206 4.206 4.037 0.169 RESID 749 (E): C 176.764 176.764 176.032 0.732 RESID 749 (E): CA 56.698 56.698 57.941 -1.243 RESID 749 (E): CB 29.784 29.784 29.925 -0.141 RESID 749 (E): H 8.215 8.215 8.267 -0.052 RESID 750 (A): N 124.506 124.506 121.825 2.681 RESID 750 (A): HA 4.276 4.276 4.919 -0.643 RESID 750 (A): C 178.054 178.054 177.266 0.788 RESID 750 (A): CA 53.011 53.011 51.159 1.852 RESID 750 (A): CB 19.021 19.021 18.459 0.562 RESID 750 (A): H 8.335 8.335 7.901 0.434 RESID 751 (T): N 111.925 111.925 117.070 -5.145 RESID 751 (T): HA 4.225 4.225 3.913 0.312 RESID 751 (T): C 175.137 175.137 176.717 -1.580 RESID 751 (T): CA 62.508 62.508 67.125 -4.617 RESID 751 (T): CB 69.600 69.600 68.745 0.855 RESID 751 (T): H 8.007 8.007 8.667 -0.660 RESID 752 (S): N 117.676 117.676 114.149 3.527 RESID 752 (S): HA 4.567 4.567 4.227 0.340 RESID 752 (S): C 174.881 174.881 175.912 -1.031 RESID 752 (S): CA 58.856 58.856 61.364 -2.508 RESID 752 (S): CB 63.705 63.705 63.137 0.568 RESID 752 (S): H 8.156 8.156 8.126 0.030 RESID 753 (T): N 116.343 116.343 114.686 1.657 RESID 753 (T): HA 4.126 4.126 4.269 -0.143 RESID 753 (T): C 174.555 174.555 175.766 -1.211 RESID 753 (T): CA 62.889 62.889 64.065 -1.176 RESID 753 (T): CB 69.292 69.292 68.930 0.362 RESID 753 (T): H 8.042 8.042 7.665 0.377 RESID 754 (F): N 120.983 120.983 119.839 1.144 RESID 754 (F): HA 4.567 4.567 4.589 -0.022 RESID 754 (F): C 175.956 175.956 176.339 -0.383 RESID 754 (F): CA 58.289 58.289 60.510 -2.221 RESID 754 (F): CB 39.222 39.222 39.551 -0.329 RESID 754 (F): H 8.163 8.163 8.427 -0.264 RESID 755 (T): N 114.474 114.474 112.767 1.707 RESID 755 (T): HA 4.159 4.159 4.399 -0.240 RESID 755 (T): C 174.168 174.168 174.903 -0.735 RESID 755 (T): CA 62.446 62.446 61.262 1.184 RESID 755 (T): CB 69.403 69.403 70.008 -0.605 RESID 755 (T): H 7.943 7.943 7.801 0.142 RESID 756 (N): N 120.598 120.598 117.966 2.632 RESID 756 (N): HA 4.599 4.599 4.656 -0.057 RESID 756 (N): C 175.438 175.438 175.878 -0.440 RESID 756 (N): CA 53.625 53.625 54.839 -1.214 RESID 756 (N): CB 38.852 38.852 38.246 0.606 RESID 756 (N): H 8.254 8.254 8.556 -0.301 RESID 757 (I): N 119.988 119.988 118.139 1.849 RESID 757 (I): HA 4.133 4.133 4.362 -0.229 RESID 757 (I): C 176.180 176.180 175.409 0.771 RESID 757 (I): CA 61.607 61.607 61.127 0.480 RESID 757 (I): CB 38.526 38.526 37.802 0.724 RESID 757 (I): H 7.988 7.988 7.758 0.230 RESID 761 (G): N 109.795 109.795 110.089 -0.294 RESID 761 (G): C 173.400 173.400 174.200 -0.800 RESID 761 (G): CA 45.241 45.241 44.865 0.376 RESID 761 (G): H 8.038 8.038 8.192 -0.154 N HA C CA CB H RESID 718 (L): -0.280 0.043 -1.393 -1.052 0.931 -0.159 RESID 719 (I): 0.455 -0.074 -2.012 -0.400 1.355 0.086 RESID 720 (T): -2.407 -0.012 -1.071 -0.954 0.940 0.020 RESID 721 (I): -1.706 0.395 -1.491 -2.674 0.661 -0.063 RESID 722 (H): 0.635 0.406 -2.901 -1.895 -0.259 0.533 RESID 723 (D): -0.275 -0.140 -1.178 -2.046 0.274 0.079 RESID 724 (R): -0.723 0.204 -0.697 -2.846 2.465 -0.244 RESID 725 (K): ----- -0.073 0.446 -0.640 -0.130 ----- RESID 726 (E): ----- -0.329 -0.349 1.060 -0.988 ----- RESID 727 (F): -2.858 -0.205 -0.475 -1.196 -0.386 -0.356 RESID 728 (A): 0.452 0.435 -0.915 -1.244 0.296 -0.359 RESID 729 (K): -0.153 0.199 -1.304 -1.464 -1.080 0.087 RESID 730 (F): 1.130 -0.072 -1.461 -1.680 -0.096 0.138 RESID 731 (E): 1.221 0.174 -0.974 -1.500 0.527 0.521 RESID 732 (E): 0.698 0.104 -0.847 -0.789 0.003 -0.303 RESID 733 (E): 0.103 0.086 -1.587 -0.805 0.117 0.510 RESID 734 (R): -0.114 -0.171 -0.831 0.153 2.016 0.613 RESID 735 (A): -0.215 -0.007 -0.400 -1.349 0.098 -0.573 RESID 736 (R): -0.992 -0.045 -1.745 -1.775 0.356 -0.701 RESID 737 (A): 1.673 0.012 -0.692 -1.725 0.026 -0.111 RESID 738 (K): 5.446 -0.275 -0.585 -0.114 -2.330 0.205 RESID 739 (W): -2.354 -0.397 0.377 0.925 -0.175 -0.768 RESID 740 (D): 0.499 -0.221 -0.987 -3.067 0.663 -0.166 RESID 741 (T): 0.841 0.082 0.450 -1.297 0.656 -0.223 RESID 742 (A): 1.728 -0.271 -1.491 -1.022 -0.436 0.817 RESID 743 (N): -0.114 -0.000 -1.458 -2.179 -0.296 -0.423 RESID 744 (N): 1.600 -0.484 ----- -0.406 -1.206 0.455 RESID 745 (P): ----- 0.085 0.401 -1.063 -0.431 ----- RESID 749 (E): 2.571 0.169 0.732 -1.243 -0.141 -0.052 RESID 750 (A): 2.681 -0.643 0.788 1.852 0.562 0.434 RESID 751 (T): -5.145 0.312 -1.580 -4.617 0.855 -0.660 RESID 752 (S): 3.527 0.340 -1.031 -2.508 0.568 0.030 RESID 753 (T): 1.657 -0.143 -1.211 -1.176 0.362 0.377 RESID 754 (F): 1.144 -0.022 -0.383 -2.221 -0.329 -0.264 RESID 755 (T): 1.707 -0.240 -0.735 1.184 -0.605 0.142 RESID 756 (N): 2.632 -0.057 -0.440 -1.214 0.606 -0.301 RESID 757 (I): 1.849 -0.229 0.771 0.480 0.724 0.230 RESID 761 (G): -0.294 ----- -0.800 0.376 ----- -0.154 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 36 Average Difference: -0.402 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 40 Average Difference: 0.048 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 38 Average Difference: 0.768 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 39 Average Difference: 1.089 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 38 Average Difference: -0.171 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 36 Average Difference: 0.018 +/- 0.388 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 123.501 -3.401 RESID 717 (L): HA 4.130 4.130 4.194 -0.064 RESID 717 (L): C 177.505 177.505 177.993 -0.488 RESID 717 (L): CA 56.674 56.674 57.257 -0.583 RESID 717 (L): CB 41.853 41.853 41.056 0.797 RESID 717 (L): H 7.866 7.866 8.092 -0.226 RESID 718 (L): N 118.481 118.481 116.718 1.763 RESID 718 (L): HA 4.057 4.057 4.023 0.034 RESID 718 (L): C 177.643 177.643 179.093 -1.450 RESID 718 (L): CA 56.943 56.943 57.428 -0.485 RESID 718 (L): CB 41.735 41.735 41.362 0.373 RESID 718 (L): H 7.746 7.746 8.020 -0.274 RESID 719 (I): N 116.207 116.207 117.261 -1.054 RESID 719 (I): HA 3.911 3.911 4.000 -0.089 RESID 719 (I): C 176.774 176.774 178.765 -1.991 RESID 719 (I): CA 62.960 62.960 62.544 0.416 RESID 719 (I): CB 38.219 38.219 37.199 1.020 RESID 719 (I): H 7.724 7.724 7.375 0.349 RESID 720 (T): N 114.581 114.581 116.911 -2.330 RESID 720 (T): HA 4.161 4.161 4.149 0.012 RESID 720 (T): C 175.458 175.458 176.826 -1.368 RESID 720 (T): CA 64.390 64.390 65.829 -1.439 RESID 720 (T): CB 69.052 69.052 68.189 0.863 RESID 720 (T): H 7.802 7.802 8.339 -0.537 RESID 721 (I): N 119.805 119.805 121.712 -1.907 RESID 721 (I): HA 3.909 3.909 3.571 0.338 RESID 721 (I): C 176.102 176.102 177.382 -1.280 RESID 721 (I): CA 63.025 63.025 65.729 -2.704 RESID 721 (I): CB 38.104 38.104 37.589 0.515 RESID 721 (I): H 7.751 7.751 7.854 -0.103 RESID 722 (H): N 118.760 118.760 118.340 0.420 RESID 722 (H): HA 4.615 4.615 4.270 0.345 RESID 722 (H): C 174.538 174.538 176.723 -2.185 RESID 722 (H): CA 57.344 57.344 59.398 -2.054 RESID 722 (H): CB 29.375 29.375 30.073 -0.698 RESID 722 (H): H 8.097 8.097 7.827 0.270 RESID 723 (D): N 117.884 117.884 117.831 0.053 RESID 723 (D): HA 4.594 4.594 4.667 -0.073 RESID 723 (D): C 176.829 176.829 177.579 -0.750 RESID 723 (D): CA 54.176 54.176 56.663 -2.487 RESID 723 (D): CB 41.500 41.500 41.422 0.078 RESID 723 (D): H 7.969 7.969 7.669 0.300 RESID 724 (R): N 121.014 121.014 121.396 -0.382 RESID 724 (R): HA 4.204 4.204 3.954 0.250 RESID 724 (R): C 177.662 177.662 178.196 -0.534 RESID 724 (R): CA 56.819 56.819 59.783 -2.964 RESID 724 (R): CB 32.703 32.703 30.125 2.578 RESID 724 (R): H 8.216 8.216 8.218 -0.002 RESID 725 (K): HA 4.135 4.135 4.131 0.004 RESID 725 (K): C 178.127 178.127 177.629 0.498 RESID 725 (K): CA 57.747 57.747 58.458 -0.711 RESID 725 (K): CB 32.190 32.190 32.066 0.124 RESID 726 (E): HA 4.096 4.096 4.325 -0.229 RESID 726 (E): C 177.791 177.791 177.748 0.043 RESID 726 (E): CA 58.406 58.406 57.736 0.670 RESID 726 (E): CB 29.340 29.340 30.444 -1.104 RESID 727 (F): N 118.859 118.859 119.530 -0.671 RESID 727 (F): HA 4.378 4.378 4.678 -0.300 RESID 727 (F): C 176.439 176.439 177.457 -1.018 RESID 727 (F): CA 59.332 59.332 60.113 -0.781 RESID 727 (F): CB 39.160 39.160 39.873 -0.713 RESID 727 (F): H 7.922 7.922 8.511 -0.589 RESID 728 (A): N 122.111 122.111 122.717 -0.606 RESID 728 (A): HA 4.158 4.158 3.623 0.535 RESID 728 (A): C 178.542 178.542 179.321 -0.779 RESID 728 (A): CA 54.083 54.083 55.077 -0.994 RESID 728 (A): CB 18.409 18.409 18.040 0.369 RESID 728 (A): H 7.970 7.970 7.832 0.138 RESID 729 (K): N 117.588 117.588 118.302 -0.714 RESID 729 (K): HA 4.096 4.096 3.958 0.138 RESID 729 (K): C 177.664 177.664 179.084 -1.420 RESID 729 (K): CA 56.930 56.930 58.590 -1.660 RESID 729 (K): CB 30.515 30.515 31.468 -0.953 RESID 729 (K): H 7.792 7.792 7.929 -0.137 RESID 730 (F): N 119.916 119.916 117.967 1.949 RESID 730 (F): HA 4.379 4.379 4.500 -0.121 RESID 730 (F): C 176.732 176.732 178.082 -1.350 RESID 730 (F): CA 59.753 59.753 61.394 -1.641 RESID 730 (F): CB 39.010 39.010 39.210 -0.200 RESID 730 (F): H 7.874 7.874 8.023 -0.149 RESID 731 (E): N 119.398 119.398 118.247 1.151 RESID 731 (E): HA 4.065 4.065 3.929 0.136 RESID 731 (E): C 177.920 177.920 178.892 -0.972 RESID 731 (E): CA 57.825 57.825 59.276 -1.451 RESID 731 (E): CB 29.349 29.349 28.916 0.433 RESID 731 (E): H 8.178 8.178 7.733 0.445 RESID 732 (E): N 120.386 120.386 119.502 0.884 RESID 732 (E): HA 4.050 4.050 4.010 0.040 RESID 732 (E): C 178.097 178.097 178.922 -0.825 RESID 732 (E): CA 58.307 58.307 59.130 -0.823 RESID 732 (E): CB 29.388 29.388 29.361 0.027 RESID 732 (E): H 8.117 8.117 8.670 -0.553 RESID 733 (E): N 119.473 119.473 119.532 -0.059 RESID 733 (E): HA 4.056 4.056 3.982 0.074 RESID 733 (E): C 177.228 177.228 178.699 -1.471 RESID 733 (E): CA 58.298 58.298 59.341 -1.043 RESID 733 (E): CB 29.447 29.447 29.304 0.143 RESID 733 (E): H 8.130 8.130 7.649 0.481 RESID 734 (R): N 118.929 118.929 118.823 0.106 RESID 734 (R): HA 4.029 4.029 4.221 -0.192 RESID 734 (R): C 177.402 177.402 178.056 -0.654 RESID 734 (R): CA 58.400 58.400 58.008 0.392 RESID 734 (R): CB 32.170 32.170 29.752 2.418 RESID 734 (R): H 8.032 8.032 7.659 0.373 RESID 735 (A): N 121.514 121.514 122.127 -0.613 RESID 735 (A): HA 4.129 4.129 4.149 -0.020 RESID 735 (A): C 179.108 179.108 179.619 -0.511 RESID 735 (A): CA 53.559 53.559 55.092 -1.533 RESID 735 (A): CB 18.561 18.561 18.421 0.140 RESID 735 (A): H 7.853 7.853 8.448 -0.595 RESID 736 (R): N 117.944 117.944 118.494 -0.550 RESID 736 (R): HA 4.110 4.110 4.059 0.051 RESID 736 (R): C 176.643 176.643 178.230 -1.587 RESID 736 (R): CA 56.737 56.737 58.492 -1.755 RESID 736 (R): CB 30.573 30.573 30.304 0.269 RESID 736 (R): H 7.850 7.850 8.694 -0.844 RESID 737 (A): N 122.381 122.381 120.903 1.478 RESID 737 (A): HA 4.151 4.151 4.174 -0.023 RESID 737 (A): C 177.640 177.640 178.701 -1.061 RESID 737 (A): CA 52.770 52.770 54.519 -1.748 RESID 737 (A): CB 18.747 18.747 18.597 0.150 RESID 737 (A): H 7.776 7.776 7.904 -0.128 RESID 738 (K): N 118.327 118.327 115.186 3.141 RESID 738 (K): HA 4.159 4.159 4.320 -0.161 RESID 738 (K): C 176.483 176.483 176.605 -0.122 RESID 738 (K): CA 56.468 56.468 57.067 -0.599 RESID 738 (K): CB 32.526 32.526 34.547 -2.021 RESID 738 (K): H 7.838 7.838 7.644 0.194 RESID 739 (W): N 120.598 120.598 120.564 0.034 RESID 739 (W): HA 4.601 4.601 4.961 -0.360 RESID 739 (W): C 175.904 175.904 175.486 0.418 RESID 739 (W): CA 56.947 56.947 56.443 0.504 RESID 739 (W): CB 29.521 29.521 28.976 0.545 RESID 739 (W): H 7.958 7.958 8.610 -0.652 RESID 740 (D): N 121.214 121.214 122.448 -1.234 RESID 740 (D): HA 4.151 4.151 4.246 -0.095 RESID 740 (D): C 176.626 176.626 177.794 -1.168 RESID 740 (D): CA 54.173 54.173 58.651 -4.478 RESID 740 (D): CB 40.971 40.971 40.898 0.073 RESID 740 (D): H 8.248 8.248 7.978 0.270 RESID 741 (T): N 113.708 113.708 112.189 1.519 RESID 741 (T): HA 4.221 4.221 4.086 0.135 RESID 741 (T): C 174.851 174.851 174.888 -0.037 RESID 741 (T): CA 62.439 62.439 64.710 -2.271 RESID 741 (T): CB 69.255 69.255 68.346 0.909 RESID 741 (T): H 7.945 7.945 8.497 -0.552 RESID 742 (A): N 124.543 124.543 122.514 2.029 RESID 742 (A): HA 4.196 4.196 4.336 -0.140 RESID 742 (A): C 177.509 177.509 178.974 -1.465 RESID 742 (A): CA 52.953 52.953 53.903 -0.950 RESID 742 (A): CB 18.949 18.949 19.500 -0.551 RESID 742 (A): H 8.113 8.113 7.610 0.503 RESID 743 (N): N 116.039 116.039 116.501 -0.462 RESID 743 (N): HA 4.599 4.599 4.772 -0.173 RESID 743 (N): C 174.330 174.330 175.322 -0.992 RESID 743 (N): CA 52.868 52.868 55.170 -2.302 RESID 743 (N): CB 38.995 38.995 40.385 -1.390 RESID 743 (N): H 8.055 8.055 8.247 -0.192 RESID 744 (N): N 119.625 119.625 119.682 -0.057 RESID 744 (N): HA 4.608 4.608 5.094 -0.486 RESID 744 (N): CA 50.940 50.940 50.989 -0.049 RESID 744 (N): CB 38.798 38.798 40.364 -1.566 RESID 744 (N): H 8.015 8.015 8.212 -0.197 RESID 745 (P): HA 4.372 4.372 4.318 0.054 RESID 745 (P): C 177.196 177.196 176.972 0.224 RESID 745 (P): CA 63.583 63.583 64.454 -0.871 RESID 745 (P): CB 31.888 31.888 32.128 -0.240 RESID 749 (E): N 121.140 121.140 121.329 -0.189 RESID 749 (E): HA 4.206 4.206 3.985 0.221 RESID 749 (E): C 176.764 176.764 177.923 -1.159 RESID 749 (E): CA 56.698 56.698 58.922 -2.224 RESID 749 (E): CB 29.784 29.784 29.946 -0.162 RESID 749 (E): H 8.215 8.215 8.822 -0.607 RESID 750 (A): N 124.506 124.506 121.639 2.867 RESID 750 (A): HA 4.276 4.276 3.925 0.351 RESID 750 (A): C 178.054 178.054 178.602 -0.548 RESID 750 (A): CA 53.011 53.011 54.100 -1.089 RESID 750 (A): CB 19.021 19.021 17.806 1.215 RESID 750 (A): H 8.335 8.335 8.279 0.056 RESID 751 (T): N 111.925 111.925 111.393 0.532 RESID 751 (T): HA 4.225 4.225 4.357 -0.132 RESID 751 (T): C 175.137 175.137 176.116 -0.979 RESID 751 (T): CA 62.508 62.508 63.515 -1.007 RESID 751 (T): CB 69.600 69.600 68.280 1.320 RESID 751 (T): H 8.007 8.007 8.026 -0.019 RESID 752 (S): N 117.676 117.676 116.619 1.057 RESID 752 (S): HA 4.567 4.567 4.295 0.272 RESID 752 (S): C 174.881 174.881 175.596 -0.715 RESID 752 (S): CA 58.856 58.856 61.343 -2.487 RESID 752 (S): CB 63.705 63.705 62.974 0.731 RESID 752 (S): H 8.156 8.156 7.613 0.543 RESID 753 (T): N 116.343 116.343 113.888 2.455 RESID 753 (T): HA 4.126 4.126 4.319 -0.193 RESID 753 (T): C 174.555 174.555 174.555 0.000 RESID 753 (T): CA 62.889 62.889 63.450 -0.561 RESID 753 (T): CB 69.292 69.292 69.867 -0.575 RESID 753 (T): H 8.042 8.042 7.410 0.632 RESID 754 (F): N 120.983 120.983 119.599 1.384 RESID 754 (F): HA 4.567 4.567 5.028 -0.461 RESID 754 (F): C 175.956 175.956 173.614 2.342 RESID 754 (F): CA 58.289 58.289 55.480 2.809 RESID 754 (F): CB 39.222 39.222 40.457 -1.235 RESID 754 (F): H 8.163 8.163 7.773 0.390 RESID 755 (T): N 114.474 114.474 120.220 -5.746 RESID 755 (T): HA 4.159 4.159 4.043 0.116 RESID 755 (T): C 174.168 174.168 174.191 -0.023 RESID 755 (T): CA 62.446 62.446 63.696 -1.250 RESID 755 (T): CB 69.403 69.403 68.405 0.998 RESID 755 (T): H 7.943 7.943 8.494 -0.551 RESID 756 (N): N 120.598 120.598 126.774 -6.176 RESID 756 (N): HA 4.599 4.599 5.030 -0.431 RESID 756 (N): C 175.438 175.438 174.475 0.963 RESID 756 (N): CA 53.625 53.625 52.602 1.023 RESID 756 (N): CB 38.852 38.852 39.313 -0.461 RESID 756 (N): H 8.254 8.254 8.644 -0.390 RESID 757 (I): N 119.988 119.988 117.769 2.219 RESID 757 (I): HA 4.133 4.133 4.431 -0.298 RESID 757 (I): C 176.180 176.180 175.862 0.318 RESID 757 (I): CA 61.607 61.607 60.888 0.719 RESID 757 (I): CB 38.526 38.526 38.231 0.295 RESID 757 (I): H 7.988 7.988 8.306 -0.318 RESID 761 (G): N 109.795 109.795 111.549 -1.754 RESID 761 (G): C 173.400 173.400 173.982 -0.582 RESID 761 (G): CA 45.241 45.241 44.718 0.523 RESID 761 (G): H 8.038 8.038 8.374 -0.336 N HA C CA CB H RESID 718 (L): 1.763 0.034 -1.450 -0.485 0.373 -0.274 RESID 719 (I): -1.054 -0.089 -1.991 0.416 1.020 0.349 RESID 720 (T): -2.330 0.012 -1.368 -1.439 0.863 -0.537 RESID 721 (I): -1.907 0.338 -1.280 -2.704 0.515 -0.103 RESID 722 (H): 0.420 0.345 -2.185 -2.054 -0.698 0.270 RESID 723 (D): 0.053 -0.073 -0.750 -2.487 0.078 0.300 RESID 724 (R): -0.382 0.250 -0.534 -2.964 2.578 -0.002 RESID 725 (K): ----- 0.004 0.498 -0.711 0.124 ----- RESID 726 (E): ----- -0.229 0.043 0.670 -1.104 ----- RESID 727 (F): -0.671 -0.300 -1.018 -0.781 -0.713 -0.589 RESID 728 (A): -0.606 0.535 -0.779 -0.994 0.369 0.138 RESID 729 (K): -0.714 0.138 -1.420 -1.660 -0.953 -0.137 RESID 730 (F): 1.949 -0.121 -1.350 -1.641 -0.200 -0.149 RESID 731 (E): 1.151 0.136 -0.972 -1.451 0.433 0.445 RESID 732 (E): 0.884 0.040 -0.825 -0.823 0.027 -0.553 RESID 733 (E): -0.059 0.074 -1.471 -1.043 0.143 0.481 RESID 734 (R): 0.106 -0.192 -0.654 0.392 2.418 0.373 RESID 735 (A): -0.613 -0.020 -0.511 -1.533 0.140 -0.595 RESID 736 (R): -0.550 0.051 -1.587 -1.755 0.269 -0.844 RESID 737 (A): 1.478 -0.023 -1.061 -1.748 0.150 -0.128 RESID 738 (K): 3.141 -0.161 -0.122 -0.599 -2.021 0.194 RESID 739 (W): 0.034 -0.360 0.418 0.504 0.545 -0.652 RESID 740 (D): -1.234 -0.095 -1.168 -4.478 0.073 0.270 RESID 741 (T): 1.519 0.135 -0.037 -2.271 0.909 -0.552 RESID 742 (A): 2.029 -0.140 -1.465 -0.950 -0.551 0.503 RESID 743 (N): -0.462 -0.173 -0.992 -2.302 -1.390 -0.192 RESID 744 (N): -0.057 -0.486 ----- -0.049 -1.566 -0.197 RESID 745 (P): ----- 0.054 0.224 -0.871 -0.240 ----- RESID 749 (E): -0.189 0.221 -1.159 -2.224 -0.162 -0.607 RESID 750 (A): 2.867 0.351 -0.548 -1.089 1.215 0.056 RESID 751 (T): 0.532 -0.132 -0.979 -1.007 1.320 -0.019 RESID 752 (S): 1.057 0.272 -0.715 -2.487 0.731 0.543 RESID 753 (T): 2.455 -0.193 0.000 -0.561 -0.575 0.632 RESID 754 (F): 1.384 -0.461 2.342 2.809 -1.235 0.390 RESID 755 (T): -5.746 0.116 -0.023 -1.250 0.998 -0.551 RESID 756 (N): -6.176 -0.431 0.963 1.023 -0.461 -0.390 RESID 757 (I): 2.219 -0.298 0.318 0.719 0.295 -0.318 RESID 761 (G): -1.754 ----- -0.582 0.523 ----- -0.336 DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 36 Average Difference: 0.080 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 40 Average Difference: 0.042 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 38 Average Difference: 0.649 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.661 ppm Count: 39 Average Difference: 1.024 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 38 Average Difference: -0.119 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 36 Average Difference: 0.084 +/- 0.410 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.301 -2.201 RESID 717 (L): HA 4.130 4.130 4.240 -0.110 RESID 717 (L): C 177.505 177.505 177.647 -0.142 RESID 717 (L): CA 56.674 56.674 57.372 -0.698 RESID 717 (L): CB 41.853 41.853 41.364 0.489 RESID 717 (L): H 7.866 7.866 8.065 -0.199 RESID 718 (L): N 118.481 118.481 117.057 1.424 RESID 718 (L): HA 4.057 4.057 4.077 -0.020 RESID 718 (L): C 177.643 177.643 178.858 -1.215 RESID 718 (L): CA 56.943 56.943 57.991 -1.048 RESID 718 (L): CB 41.735 41.735 41.388 0.347 RESID 718 (L): H 7.746 7.746 8.123 -0.377 RESID 719 (I): N 116.207 116.207 117.497 -1.290 RESID 719 (I): HA 3.911 3.911 4.028 -0.117 RESID 719 (I): C 176.774 176.774 178.842 -2.068 RESID 719 (I): CA 62.960 62.960 63.979 -1.019 RESID 719 (I): CB 38.219 38.219 38.240 -0.021 RESID 719 (I): H 7.724 7.724 7.432 0.292 RESID 720 (T): N 114.581 114.581 116.254 -1.673 RESID 720 (T): HA 4.161 4.161 4.188 -0.027 RESID 720 (T): C 175.458 175.458 176.868 -1.410 RESID 720 (T): CA 64.390 64.390 66.007 -1.617 RESID 720 (T): CB 69.052 69.052 68.730 0.322 RESID 720 (T): H 7.802 7.802 8.263 -0.461 RESID 721 (I): N 119.805 119.805 121.194 -1.389 RESID 721 (I): HA 3.909 3.909 3.568 0.341 RESID 721 (I): C 176.102 176.102 176.911 -0.809 RESID 721 (I): CA 63.025 63.025 64.988 -1.963 RESID 721 (I): CB 38.104 38.104 37.724 0.381 RESID 721 (I): H 7.751 7.751 7.928 -0.177 RESID 722 (H): N 118.760 118.760 116.340 2.420 RESID 722 (H): HA 4.615 4.615 4.333 0.282 RESID 722 (H): C 174.538 174.538 176.788 -2.250 RESID 722 (H): CA 57.344 57.344 59.438 -2.094 RESID 722 (H): CB 29.375 29.375 29.939 -0.565 RESID 722 (H): H 8.097 8.097 7.699 0.398 RESID 723 (D): N 117.884 117.884 116.818 1.066 RESID 723 (D): HA 4.594 4.594 4.923 -0.329 RESID 723 (D): C 176.829 176.829 177.095 -0.266 RESID 723 (D): CA 54.176 54.176 54.528 -0.352 RESID 723 (D): CB 41.500 41.500 41.559 -0.059 RESID 723 (D): H 7.969 7.969 7.986 -0.017 RESID 724 (R): N 121.014 121.014 121.301 -0.287 RESID 724 (R): HA 4.204 4.204 4.056 0.148 RESID 724 (R): C 177.662 177.662 178.014 -0.352 RESID 724 (R): CA 56.819 56.819 59.496 -2.678 RESID 724 (R): CB 32.703 32.703 30.082 2.621 RESID 724 (R): H 8.216 8.216 7.993 0.223 RESID 725 (K): HA 4.135 4.135 4.228 -0.093 RESID 725 (K): C 178.127 178.127 177.669 0.458 RESID 725 (K): CA 57.747 57.747 58.727 -0.980 RESID 725 (K): CB 32.190 32.190 31.976 0.214 RESID 726 (E): HA 4.096 4.096 4.436 -0.340 RESID 726 (E): C 177.791 177.791 178.431 -0.640 RESID 726 (E): CA 58.406 58.406 56.944 1.462 RESID 726 (E): CB 29.340 29.340 30.778 -1.438 RESID 727 (F): N 118.859 118.859 121.350 -2.491 RESID 727 (F): HA 4.378 4.378 4.380 -0.002 RESID 727 (F): C 176.439 176.439 176.602 -0.163 RESID 727 (F): CA 59.332 59.332 60.184 -0.852 RESID 727 (F): CB 39.160 39.160 39.696 -0.536 RESID 727 (F): H 7.922 7.922 8.682 -0.760 RESID 728 (A): N 122.111 122.111 121.395 0.716 RESID 728 (A): HA 4.158 4.158 3.962 0.196 RESID 728 (A): C 178.542 178.542 179.354 -0.812 RESID 728 (A): CA 54.083 54.083 54.643 -0.560 RESID 728 (A): CB 18.409 18.409 17.924 0.485 RESID 728 (A): H 7.970 7.970 7.916 0.054 RESID 729 (K): N 117.588 117.588 119.514 -1.926 RESID 729 (K): HA 4.096 4.096 4.036 0.060 RESID 729 (K): C 177.664 177.664 178.526 -0.862 RESID 729 (K): CA 56.930 56.930 58.942 -2.012 RESID 729 (K): CB 30.515 30.515 32.156 -1.641 RESID 729 (K): H 7.792 7.792 7.998 -0.206 RESID 730 (F): N 119.916 119.916 119.603 0.313 RESID 730 (F): HA 4.379 4.379 4.579 -0.200 RESID 730 (F): C 176.732 176.732 177.315 -0.583 RESID 730 (F): CA 59.753 59.753 60.856 -1.103 RESID 730 (F): CB 39.010 39.010 39.829 -0.819 RESID 730 (F): H 7.874 7.874 7.755 0.119 RESID 731 (E): N 119.398 119.398 118.563 0.835 RESID 731 (E): HA 4.065 4.065 3.919 0.146 RESID 731 (E): C 177.920 177.920 178.756 -0.836 RESID 731 (E): CA 57.825 57.825 59.318 -1.493 RESID 731 (E): CB 29.349 29.349 28.939 0.410 RESID 731 (E): H 8.178 8.178 8.090 0.088 RESID 732 (E): N 120.386 120.386 119.760 0.626 RESID 732 (E): HA 4.050 4.050 3.888 0.162 RESID 732 (E): C 178.097 178.097 178.911 -0.814 RESID 732 (E): CA 58.307 58.307 59.331 -1.024 RESID 732 (E): CB 29.388 29.388 29.388 0.000 RESID 732 (E): H 8.117 8.117 8.691 -0.574 RESID 733 (E): N 119.473 119.473 119.193 0.280 RESID 733 (E): HA 4.056 4.056 3.920 0.136 RESID 733 (E): C 177.228 177.228 178.638 -1.410 RESID 733 (E): CA 58.298 58.298 58.976 -0.678 RESID 733 (E): CB 29.447 29.447 29.218 0.230 RESID 733 (E): H 8.130 8.130 7.477 0.653 RESID 734 (R): N 118.929 118.929 118.612 0.317 RESID 734 (R): HA 4.029 4.029 4.149 -0.120 RESID 734 (R): C 177.402 177.402 178.291 -0.889 RESID 734 (R): CA 58.400 58.400 58.019 0.381 RESID 734 (R): CB 32.170 32.170 29.987 2.183 RESID 734 (R): H 8.032 8.032 7.361 0.671 RESID 735 (A): N 121.514 121.514 121.015 0.499 RESID 735 (A): HA 4.129 4.129 4.202 -0.073 RESID 735 (A): C 179.108 179.108 179.761 -0.653 RESID 735 (A): CA 53.559 53.559 54.754 -1.195 RESID 735 (A): CB 18.561 18.561 18.605 -0.044 RESID 735 (A): H 7.853 7.853 8.428 -0.575 RESID 736 (R): N 117.944 117.944 117.338 0.606 RESID 736 (R): HA 4.110 4.110 4.173 -0.063 RESID 736 (R): C 176.643 176.643 177.779 -1.136 RESID 736 (R): CA 56.737 56.737 57.427 -0.690 RESID 736 (R): CB 30.573 30.573 30.530 0.042 RESID 736 (R): H 7.850 7.850 8.501 -0.651 RESID 737 (A): N 122.381 122.381 122.463 -0.082 RESID 737 (A): HA 4.151 4.151 4.092 0.059 RESID 737 (A): C 177.640 177.640 178.880 -1.240 RESID 737 (A): CA 52.770 52.770 54.710 -1.940 RESID 737 (A): CB 18.747 18.747 18.609 0.138 RESID 737 (A): H 7.776 7.776 7.477 0.299 RESID 738 (K): N 118.327 118.327 113.118 5.209 RESID 738 (K): HA 4.159 4.159 4.402 -0.243 RESID 738 (K): C 176.483 176.483 176.573 -0.090 RESID 738 (K): CA 56.468 56.468 56.179 0.289 RESID 738 (K): CB 32.526 32.526 34.001 -1.475 RESID 738 (K): H 7.838 7.838 8.224 -0.386 RESID 739 (W): N 120.598 120.598 121.236 -0.638 RESID 739 (W): HA 4.601 4.601 4.931 -0.330 RESID 739 (W): C 175.904 175.904 175.408 0.496 RESID 739 (W): CA 56.947 56.947 56.214 0.733 RESID 739 (W): CB 29.521 29.521 29.320 0.201 RESID 739 (W): H 7.958 7.958 7.710 0.248 RESID 740 (D): N 121.214 121.214 120.671 0.543 RESID 740 (D): HA 4.151 4.151 4.288 -0.137 RESID 740 (D): C 176.626 176.626 177.682 -1.056 RESID 740 (D): CA 54.173 54.173 57.341 -3.168 RESID 740 (D): CB 40.971 40.971 40.073 0.898 RESID 740 (D): H 8.248 8.248 7.922 0.326 RESID 741 (T): N 113.708 113.708 113.309 0.399 RESID 741 (T): HA 4.221 4.221 4.100 0.121 RESID 741 (T): C 174.851 174.851 174.815 0.036 RESID 741 (T): CA 62.439 62.439 64.470 -2.031 RESID 741 (T): CB 69.255 69.255 68.407 0.848 RESID 741 (T): H 7.945 7.945 8.344 -0.399 RESID 742 (A): N 124.543 124.543 121.913 2.630 RESID 742 (A): HA 4.196 4.196 4.447 -0.251 RESID 742 (A): C 177.509 177.509 178.659 -1.150 RESID 742 (A): CA 52.953 52.953 53.564 -0.611 RESID 742 (A): CB 18.949 18.949 19.880 -0.931 RESID 742 (A): H 8.113 8.113 7.744 0.369 RESID 743 (N): N 116.039 116.039 115.113 0.926 RESID 743 (N): HA 4.599 4.599 4.869 -0.270 RESID 743 (N): C 174.330 174.330 175.741 -1.411 RESID 743 (N): CA 52.868 52.868 53.863 -0.995 RESID 743 (N): CB 38.995 38.995 41.178 -2.183 RESID 743 (N): H 8.055 8.055 8.069 -0.014 RESID 744 (N): N 119.625 119.625 119.798 -0.173 RESID 744 (N): HA 4.608 4.608 5.032 -0.424 RESID 744 (N): CA 50.940 50.940 51.479 -0.539 RESID 744 (N): CB 38.798 38.798 39.624 -0.826 RESID 744 (N): H 8.015 8.015 7.902 0.113 RESID 745 (P): HA 4.372 4.372 4.272 0.100 RESID 745 (P): C 177.196 177.196 176.827 0.369 RESID 745 (P): CA 63.583 63.583 64.697 -1.114 RESID 745 (P): CB 31.888 31.888 32.200 -0.312 RESID 749 (E): N 121.140 121.140 119.589 1.551 RESID 749 (E): HA 4.206 4.206 4.085 0.121 RESID 749 (E): C 176.764 176.764 176.341 0.423 RESID 749 (E): CA 56.698 56.698 58.131 -1.433 RESID 749 (E): CB 29.784 29.784 30.050 -0.266 RESID 749 (E): H 8.215 8.215 8.334 -0.119 RESID 750 (A): N 124.506 124.506 123.121 1.385 RESID 750 (A): HA 4.276 4.276 4.885 -0.609 RESID 750 (A): C 178.054 178.054 177.511 0.543 RESID 750 (A): CA 53.011 53.011 51.177 1.834 RESID 750 (A): CB 19.021 19.021 18.839 0.182 RESID 750 (A): H 8.335 8.335 7.978 0.357 RESID 751 (T): N 111.925 111.925 116.891 -4.966 RESID 751 (T): HA 4.225 4.225 3.942 0.283 RESID 751 (T): C 175.137 175.137 176.472 -1.335 RESID 751 (T): CA 62.508 62.508 67.514 -5.006 RESID 751 (T): CB 69.600 69.600 68.838 0.762 RESID 751 (T): H 8.007 8.007 8.525 -0.518 RESID 752 (S): N 117.676 117.676 116.563 1.113 RESID 752 (S): HA 4.567 4.567 4.181 0.386 RESID 752 (S): C 174.881 174.881 176.308 -1.427 RESID 752 (S): CA 58.856 58.856 62.108 -3.252 RESID 752 (S): CB 63.705 63.705 62.523 1.181 RESID 752 (S): H 8.156 8.156 8.727 -0.571 RESID 753 (T): N 116.343 116.343 119.385 -3.042 RESID 753 (T): HA 4.126 4.126 4.035 0.091 RESID 753 (T): C 174.555 174.555 176.336 -1.781 RESID 753 (T): CA 62.889 62.889 66.325 -3.436 RESID 753 (T): CB 69.292 69.292 68.915 0.377 RESID 753 (T): H 8.042 8.042 7.644 0.398 RESID 754 (F): N 120.983 120.983 117.552 3.431 RESID 754 (F): HA 4.567 4.567 5.024 -0.457 RESID 754 (F): C 175.956 175.956 176.791 -0.835 RESID 754 (F): CA 58.289 58.289 59.242 -0.953 RESID 754 (F): CB 39.222 39.222 38.742 0.480 RESID 754 (F): H 8.163 8.163 8.569 -0.406 RESID 755 (T): N 114.474 114.474 113.836 0.638 RESID 755 (T): HA 4.159 4.159 4.246 -0.087 RESID 755 (T): C 174.168 174.168 175.182 -1.014 RESID 755 (T): CA 62.446 62.446 64.769 -2.322 RESID 755 (T): CB 69.403 69.403 69.067 0.336 RESID 755 (T): H 7.943 7.943 8.171 -0.228 RESID 756 (N): N 120.598 120.598 118.468 2.130 RESID 756 (N): HA 4.599 4.599 4.739 -0.140 RESID 756 (N): C 175.438 175.438 175.587 -0.149 RESID 756 (N): CA 53.625 53.625 54.518 -0.893 RESID 756 (N): CB 38.852 38.852 40.026 -1.175 RESID 756 (N): H 8.254 8.254 7.715 0.539 RESID 757 (I): N 119.988 119.988 121.282 -1.294 RESID 757 (I): HA 4.133 4.133 4.389 -0.256 RESID 757 (I): C 176.180 176.180 174.847 1.333 RESID 757 (I): CA 61.607 61.607 59.705 1.902 RESID 757 (I): CB 38.526 38.526 37.242 1.284 RESID 757 (I): H 7.988 7.988 8.064 -0.076 RESID 761 (G): N 109.795 109.795 110.976 -1.181 RESID 761 (G): C 173.400 173.400 174.002 -0.602 RESID 761 (G): CA 45.241 45.241 44.455 0.787 RESID 761 (G): H 8.038 8.038 8.632 -0.594 N HA C CA CB H RESID 718 (L): 1.424 -0.020 -1.215 -1.048 0.347 -0.377 RESID 719 (I): -1.290 -0.117 -2.068 -1.019 -0.021 0.292 RESID 720 (T): -1.673 -0.027 -1.410 -1.617 0.322 -0.461 RESID 721 (I): -1.389 0.341 -0.809 -1.963 0.381 -0.177 RESID 722 (H): 2.420 0.282 -2.250 -2.094 -0.565 0.398 RESID 723 (D): 1.066 -0.329 -0.266 -0.352 -0.059 -0.017 RESID 724 (R): -0.287 0.148 -0.352 -2.678 2.621 0.223 RESID 725 (K): ----- -0.093 0.458 -0.980 0.214 ----- RESID 726 (E): ----- -0.340 -0.640 1.462 -1.438 ----- RESID 727 (F): -2.491 -0.002 -0.163 -0.852 -0.536 -0.760 RESID 728 (A): 0.716 0.196 -0.812 -0.560 0.485 0.054 RESID 729 (K): -1.926 0.060 -0.862 -2.012 -1.641 -0.206 RESID 730 (F): 0.313 -0.200 -0.583 -1.103 -0.819 0.119 RESID 731 (E): 0.835 0.146 -0.836 -1.493 0.410 0.088 RESID 732 (E): 0.626 0.162 -0.814 -1.024 0.000 -0.574 RESID 733 (E): 0.280 0.136 -1.410 -0.678 0.230 0.653 RESID 734 (R): 0.317 -0.120 -0.889 0.381 2.183 0.671 RESID 735 (A): 0.499 -0.073 -0.653 -1.195 -0.044 -0.575 RESID 736 (R): 0.606 -0.063 -1.136 -0.690 0.042 -0.651 RESID 737 (A): -0.082 0.059 -1.240 -1.940 0.138 0.299 RESID 738 (K): 5.209 -0.243 -0.090 0.289 -1.475 -0.386 RESID 739 (W): -0.638 -0.330 0.496 0.733 0.201 0.248 RESID 740 (D): 0.543 -0.137 -1.056 -3.168 0.898 0.326 RESID 741 (T): 0.399 0.121 0.036 -2.031 0.848 -0.399 RESID 742 (A): 2.630 -0.251 -1.150 -0.611 -0.931 0.369 RESID 743 (N): 0.926 -0.270 -1.411 -0.995 -2.183 -0.014 RESID 744 (N): -0.173 -0.424 ----- -0.539 -0.826 0.113 RESID 745 (P): ----- 0.100 0.369 -1.114 -0.312 ----- RESID 749 (E): 1.551 0.121 0.423 -1.433 -0.266 -0.119 RESID 750 (A): 1.385 -0.609 0.543 1.834 0.182 0.357 RESID 751 (T): -4.966 0.283 -1.335 -5.006 0.762 -0.518 RESID 752 (S): 1.113 0.386 -1.427 -3.252 1.181 -0.571 RESID 753 (T): -3.042 0.091 -1.781 -3.436 0.377 0.398 RESID 754 (F): 3.431 -0.457 -0.835 -0.953 0.480 -0.406 RESID 755 (T): 0.638 -0.087 -1.014 -2.322 0.336 -0.228 RESID 756 (N): 2.130 -0.140 -0.149 -0.893 -1.175 0.539 RESID 757 (I): -1.294 -0.256 1.333 1.902 1.284 -0.076 RESID 761 (G): -1.181 ----- -0.602 0.787 ----- -0.594 DATA CS_STAT_INFO N RMS: 1.884 ppm Count: 36 Average Difference: -0.178 +/- 1.902 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 40 Average Difference: 0.042 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 38 Average Difference: 0.677 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 1.766 ppm Count: 39 Average Difference: 1.086 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 38 Average Difference: -0.056 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 36 Average Difference: 0.060 +/- 0.402 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 123.108 -3.008 RESID 717 (L): HA 4.130 4.130 4.311 -0.181 RESID 717 (L): C 177.505 177.505 177.864 -0.359 RESID 717 (L): CA 56.674 56.674 57.108 -0.434 RESID 717 (L): CB 41.853 41.853 41.398 0.455 RESID 717 (L): H 7.866 7.866 7.962 -0.096 RESID 718 (L): N 118.481 118.481 117.946 0.535 RESID 718 (L): HA 4.057 4.057 4.105 -0.048 RESID 718 (L): C 177.643 177.643 178.670 -1.027 RESID 718 (L): CA 56.943 56.943 57.656 -0.713 RESID 718 (L): CB 41.735 41.735 41.056 0.679 RESID 718 (L): H 7.746 7.746 7.953 -0.207 RESID 719 (I): N 116.207 116.207 116.350 -0.143 RESID 719 (I): HA 3.911 3.911 3.951 -0.040 RESID 719 (I): C 176.774 176.774 178.778 -2.004 RESID 719 (I): CA 62.960 62.960 63.048 -0.088 RESID 719 (I): CB 38.219 38.219 36.969 1.250 RESID 719 (I): H 7.724 7.724 7.529 0.195 RESID 720 (T): N 114.581 114.581 116.652 -2.071 RESID 720 (T): HA 4.161 4.161 4.192 -0.031 RESID 720 (T): C 175.458 175.458 176.604 -1.146 RESID 720 (T): CA 64.390 64.390 65.880 -1.490 RESID 720 (T): CB 69.052 69.052 68.482 0.570 RESID 720 (T): H 7.802 7.802 8.227 -0.425 RESID 721 (I): N 119.805 119.805 120.270 -0.465 RESID 721 (I): HA 3.909 3.909 3.510 0.399 RESID 721 (I): C 176.102 176.102 177.037 -0.935 RESID 721 (I): CA 63.025 63.025 64.940 -1.915 RESID 721 (I): CB 38.104 38.104 37.565 0.539 RESID 721 (I): H 7.751 7.751 7.941 -0.190 RESID 722 (H): N 118.760 118.760 116.277 2.483 RESID 722 (H): HA 4.615 4.615 4.396 0.219 RESID 722 (H): C 174.538 174.538 176.705 -2.167 RESID 722 (H): CA 57.344 57.344 58.812 -1.468 RESID 722 (H): CB 29.375 29.375 30.070 -0.695 RESID 722 (H): H 8.097 8.097 7.758 0.339 RESID 723 (D): N 117.884 117.884 117.234 0.650 RESID 723 (D): HA 4.594 4.594 4.956 -0.362 RESID 723 (D): C 176.829 176.829 177.180 -0.351 RESID 723 (D): CA 54.176 54.176 54.544 -0.368 RESID 723 (D): CB 41.500 41.500 42.240 -0.740 RESID 723 (D): H 7.969 7.969 7.838 0.131 RESID 724 (R): N 121.014 121.014 119.812 1.202 RESID 724 (R): HA 4.204 4.204 4.019 0.185 RESID 724 (R): C 177.662 177.662 177.056 0.606 RESID 724 (R): CA 56.819 56.819 59.336 -2.517 RESID 724 (R): CB 32.703 32.703 29.626 3.077 RESID 724 (R): H 8.216 8.216 7.880 0.336 RESID 725 (K): HA 4.135 4.135 4.084 0.051 RESID 725 (K): C 178.127 178.127 177.497 0.630 RESID 725 (K): CA 57.747 57.747 58.633 -0.885 RESID 725 (K): CB 32.190 32.190 32.042 0.148 RESID 726 (E): HA 4.096 4.096 4.161 -0.065 RESID 726 (E): C 177.791 177.791 177.404 0.387 RESID 726 (E): CA 58.406 58.406 56.934 1.472 RESID 726 (E): CB 29.340 29.340 30.088 -0.748 RESID 727 (F): N 118.859 118.859 120.504 -1.645 RESID 727 (F): HA 4.378 4.378 4.461 -0.083 RESID 727 (F): C 176.439 176.439 177.201 -0.762 RESID 727 (F): CA 59.332 59.332 59.844 -0.512 RESID 727 (F): CB 39.160 39.160 39.958 -0.798 RESID 727 (F): H 7.922 7.922 8.302 -0.380 RESID 728 (A): N 122.111 122.111 122.121 -0.010 RESID 728 (A): HA 4.158 4.158 3.507 0.651 RESID 728 (A): C 178.542 178.542 178.842 -0.300 RESID 728 (A): CA 54.083 54.083 54.895 -0.812 RESID 728 (A): CB 18.409 18.409 17.661 0.748 RESID 728 (A): H 7.970 7.970 8.136 -0.166 RESID 729 (K): N 117.588 117.588 118.467 -0.879 RESID 729 (K): HA 4.096 4.096 4.061 0.035 RESID 729 (K): C 177.664 177.664 178.478 -0.814 RESID 729 (K): CA 56.930 56.930 58.475 -1.545 RESID 729 (K): CB 30.515 30.515 31.786 -1.271 RESID 729 (K): H 7.792 7.792 7.680 0.112 RESID 730 (F): N 119.916 119.916 117.165 2.751 RESID 730 (F): HA 4.379 4.379 4.348 0.031 RESID 730 (F): C 176.732 176.732 178.401 -1.669 RESID 730 (F): CA 59.753 59.753 59.621 0.132 RESID 730 (F): CB 39.010 39.010 38.913 0.097 RESID 730 (F): H 7.874 7.874 7.720 0.154 RESID 731 (E): N 119.398 119.398 119.381 0.017 RESID 731 (E): HA 4.065 4.065 3.947 0.118 RESID 731 (E): C 177.920 177.920 178.689 -0.769 RESID 731 (E): CA 57.825 57.825 59.321 -1.496 RESID 731 (E): CB 29.349 29.349 28.724 0.625 RESID 731 (E): H 8.178 8.178 7.872 0.306 RESID 732 (E): N 120.386 120.386 120.064 0.322 RESID 732 (E): HA 4.050 4.050 3.963 0.087 RESID 732 (E): C 178.097 178.097 179.048 -0.951 RESID 732 (E): CA 58.307 58.307 59.338 -1.031 RESID 732 (E): CB 29.388 29.388 29.203 0.184 RESID 732 (E): H 8.117 8.117 8.660 -0.543 RESID 733 (E): N 119.473 119.473 118.946 0.527 RESID 733 (E): HA 4.056 4.056 4.040 0.016 RESID 733 (E): C 177.228 177.228 178.495 -1.267 RESID 733 (E): CA 58.298 58.298 59.034 -0.736 RESID 733 (E): CB 29.447 29.447 29.415 0.032 RESID 733 (E): H 8.130 8.130 7.812 0.318 RESID 734 (R): N 118.929 118.929 118.938 -0.009 RESID 734 (R): HA 4.029 4.029 4.239 -0.210 RESID 734 (R): C 177.402 177.402 178.029 -0.627 RESID 734 (R): CA 58.400 58.400 58.008 0.392 RESID 734 (R): CB 32.170 32.170 30.018 2.152 RESID 734 (R): H 8.032 8.032 7.670 0.362 RESID 735 (A): N 121.514 121.514 121.631 -0.117 RESID 735 (A): HA 4.129 4.129 4.145 -0.016 RESID 735 (A): C 179.108 179.108 179.738 -0.630 RESID 735 (A): CA 53.559 53.559 54.749 -1.190 RESID 735 (A): CB 18.561 18.561 18.569 -0.008 RESID 735 (A): H 7.853 7.853 8.247 -0.394 RESID 736 (R): N 117.944 117.944 118.707 -0.763 RESID 736 (R): HA 4.110 4.110 4.128 -0.018 RESID 736 (R): C 176.643 176.643 178.206 -1.563 RESID 736 (R): CA 56.737 56.737 58.437 -1.700 RESID 736 (R): CB 30.573 30.573 30.393 0.180 RESID 736 (R): H 7.850 7.850 8.580 -0.730 RESID 737 (A): N 122.381 122.381 121.518 0.863 RESID 737 (A): HA 4.151 4.151 4.159 -0.008 RESID 737 (A): C 177.640 177.640 178.762 -1.122 RESID 737 (A): CA 52.770 52.770 54.654 -1.884 RESID 737 (A): CB 18.747 18.747 18.468 0.279 RESID 737 (A): H 7.776 7.776 8.177 -0.401 RESID 738 (K): N 118.327 118.327 112.954 5.373 RESID 738 (K): HA 4.159 4.159 4.439 -0.280 RESID 738 (K): C 176.483 176.483 176.189 0.294 RESID 738 (K): CA 56.468 56.468 56.420 0.048 RESID 738 (K): CB 32.526 32.526 34.241 -1.715 RESID 738 (K): H 7.838 7.838 7.967 -0.129 RESID 739 (W): N 120.598 120.598 120.403 0.195 RESID 739 (W): HA 4.601 4.601 4.974 -0.373 RESID 739 (W): C 175.904 175.904 175.605 0.299 RESID 739 (W): CA 56.947 56.947 56.237 0.710 RESID 739 (W): CB 29.521 29.521 29.399 0.121 RESID 739 (W): H 7.958 7.958 7.711 0.247 RESID 740 (D): N 121.214 121.214 120.855 0.359 RESID 740 (D): HA 4.151 4.151 4.394 -0.243 RESID 740 (D): C 176.626 176.626 177.667 -1.041 RESID 740 (D): CA 54.173 54.173 57.408 -3.235 RESID 740 (D): CB 40.971 40.971 40.155 0.816 RESID 740 (D): H 8.248 8.248 7.968 0.280 RESID 741 (T): N 113.708 113.708 112.821 0.887 RESID 741 (T): HA 4.221 4.221 4.133 0.088 RESID 741 (T): C 174.851 174.851 174.545 0.306 RESID 741 (T): CA 62.439 62.439 63.795 -1.356 RESID 741 (T): CB 69.255 69.255 68.926 0.329 RESID 741 (T): H 7.945 7.945 8.189 -0.244 RESID 742 (A): N 124.543 124.543 122.616 1.927 RESID 742 (A): HA 4.196 4.196 4.341 -0.145 RESID 742 (A): C 177.509 177.509 178.864 -1.355 RESID 742 (A): CA 52.953 52.953 54.100 -1.147 RESID 742 (A): CB 18.949 18.949 19.500 -0.551 RESID 742 (A): H 8.113 8.113 7.534 0.579 RESID 743 (N): N 116.039 116.039 116.760 -0.721 RESID 743 (N): HA 4.599 4.599 4.685 -0.086 RESID 743 (N): C 174.330 174.330 175.715 -1.385 RESID 743 (N): CA 52.868 52.868 54.814 -1.946 RESID 743 (N): CB 38.995 38.995 39.372 -0.377 RESID 743 (N): H 8.055 8.055 8.643 -0.588 RESID 744 (N): N 119.625 119.625 118.964 0.661 RESID 744 (N): HA 4.608 4.608 5.098 -0.490 RESID 744 (N): CA 50.940 50.940 50.976 -0.036 RESID 744 (N): CB 38.798 38.798 39.639 -0.841 RESID 744 (N): H 8.015 8.015 7.698 0.317 RESID 745 (P): HA 4.372 4.372 4.308 0.064 RESID 745 (P): C 177.196 177.196 176.628 0.568 RESID 745 (P): CA 63.583 63.583 64.585 -1.002 RESID 745 (P): CB 31.888 31.888 32.277 -0.389 RESID 749 (E): N 121.140 121.140 121.109 0.031 RESID 749 (E): HA 4.206 4.206 4.202 0.004 RESID 749 (E): C 176.764 176.764 177.583 -0.819 RESID 749 (E): CA 56.698 56.698 58.620 -1.923 RESID 749 (E): CB 29.784 29.784 29.510 0.274 RESID 749 (E): H 8.215 8.215 8.870 -0.655 RESID 750 (A): N 124.506 124.506 122.958 1.548 RESID 750 (A): HA 4.276 4.276 4.414 -0.138 RESID 750 (A): C 178.054 178.054 179.571 -1.517 RESID 750 (A): CA 53.011 53.011 55.026 -2.015 RESID 750 (A): CB 19.021 19.021 18.259 0.762 RESID 750 (A): H 8.335 8.335 8.341 -0.006 RESID 751 (T): N 111.925 111.925 113.015 -1.090 RESID 751 (T): HA 4.225 4.225 4.605 -0.380 RESID 751 (T): C 175.137 175.137 176.166 -1.029 RESID 751 (T): CA 62.508 62.508 64.651 -2.143 RESID 751 (T): CB 69.600 69.600 68.261 1.339 RESID 751 (T): H 8.007 8.007 7.754 0.253 RESID 752 (S): N 117.676 117.676 116.794 0.882 RESID 752 (S): HA 4.567 4.567 4.373 0.194 RESID 752 (S): C 174.881 174.881 176.018 -1.137 RESID 752 (S): CA 58.856 58.856 61.639 -2.783 RESID 752 (S): CB 63.705 63.705 63.490 0.215 RESID 752 (S): H 8.156 8.156 7.827 0.329 RESID 753 (T): N 116.343 116.343 115.908 0.435 RESID 753 (T): HA 4.126 4.126 4.033 0.093 RESID 753 (T): C 174.555 174.555 175.219 -0.664 RESID 753 (T): CA 62.889 62.889 64.345 -1.456 RESID 753 (T): CB 69.292 69.292 69.169 0.123 RESID 753 (T): H 8.042 8.042 7.561 0.481 RESID 754 (F): N 120.983 120.983 123.352 -2.369 RESID 754 (F): HA 4.567 4.567 4.772 -0.205 RESID 754 (F): C 175.956 175.956 174.350 1.606 RESID 754 (F): CA 58.289 58.289 56.597 1.692 RESID 754 (F): CB 39.222 39.222 39.070 0.152 RESID 754 (F): H 8.163 8.163 8.376 -0.213 RESID 755 (T): N 114.474 114.474 120.671 -6.197 RESID 755 (T): HA 4.159 4.159 4.668 -0.509 RESID 755 (T): C 174.168 174.168 174.704 -0.536 RESID 755 (T): CA 62.446 62.446 62.577 -0.131 RESID 755 (T): CB 69.403 69.403 69.384 0.019 RESID 755 (T): H 7.943 7.943 8.367 -0.424 RESID 756 (N): N 120.598 120.598 125.880 -5.282 RESID 756 (N): HA 4.599 4.599 4.789 -0.190 RESID 756 (N): C 175.438 175.438 174.841 0.597 RESID 756 (N): CA 53.625 53.625 54.044 -0.419 RESID 756 (N): CB 38.852 38.852 39.415 -0.563 RESID 756 (N): H 8.254 8.254 9.081 -0.827 RESID 757 (I): N 119.988 119.988 117.010 2.978 RESID 757 (I): HA 4.133 4.133 4.581 -0.448 RESID 757 (I): C 176.180 176.180 175.473 0.707 RESID 757 (I): CA 61.607 61.607 59.325 2.282 RESID 757 (I): CB 38.526 38.526 39.256 -0.730 RESID 757 (I): H 7.988 7.988 7.633 0.355 RESID 761 (G): N 109.795 109.795 113.147 -3.352 RESID 761 (G): C 173.400 173.400 174.361 -0.961 RESID 761 (G): CA 45.241 45.241 44.834 0.407 RESID 761 (G): H 8.038 8.038 8.399 -0.361 N HA C CA CB H RESID 718 (L): 0.535 -0.048 -1.027 -0.713 0.679 -0.207 RESID 719 (I): -0.143 -0.040 -2.004 -0.088 1.250 0.195 RESID 720 (T): -2.071 -0.031 -1.146 -1.490 0.570 -0.425 RESID 721 (I): -0.465 0.399 -0.935 -1.915 0.539 -0.190 RESID 722 (H): 2.483 0.219 -2.167 -1.468 -0.695 0.339 RESID 723 (D): 0.650 -0.362 -0.351 -0.368 -0.740 0.131 RESID 724 (R): 1.202 0.185 0.606 -2.517 3.077 0.336 RESID 725 (K): ----- 0.051 0.630 -0.885 0.148 ----- RESID 726 (E): ----- -0.065 0.387 1.472 -0.748 ----- RESID 727 (F): -1.645 -0.083 -0.762 -0.512 -0.798 -0.380 RESID 728 (A): -0.010 0.651 -0.300 -0.812 0.748 -0.166 RESID 729 (K): -0.879 0.035 -0.814 -1.545 -1.271 0.112 RESID 730 (F): 2.751 0.031 -1.669 0.132 0.097 0.154 RESID 731 (E): 0.017 0.118 -0.769 -1.496 0.625 0.306 RESID 732 (E): 0.322 0.087 -0.951 -1.031 0.184 -0.543 RESID 733 (E): 0.527 0.016 -1.267 -0.736 0.032 0.318 RESID 734 (R): -0.009 -0.210 -0.627 0.392 2.152 0.362 RESID 735 (A): -0.117 -0.016 -0.630 -1.190 -0.008 -0.394 RESID 736 (R): -0.763 -0.018 -1.563 -1.700 0.180 -0.730 RESID 737 (A): 0.863 -0.008 -1.122 -1.884 0.279 -0.401 RESID 738 (K): 5.373 -0.280 0.294 0.048 -1.715 -0.129 RESID 739 (W): 0.195 -0.373 0.299 0.710 0.121 0.247 RESID 740 (D): 0.359 -0.243 -1.041 -3.235 0.816 0.280 RESID 741 (T): 0.887 0.088 0.306 -1.356 0.329 -0.244 RESID 742 (A): 1.927 -0.145 -1.355 -1.147 -0.551 0.579 RESID 743 (N): -0.721 -0.086 -1.385 -1.946 -0.377 -0.588 RESID 744 (N): 0.661 -0.490 ----- -0.036 -0.841 0.317 RESID 745 (P): ----- 0.064 0.568 -1.002 -0.389 ----- RESID 749 (E): 0.031 0.004 -0.819 -1.923 0.274 -0.655 RESID 750 (A): 1.548 -0.138 -1.517 -2.015 0.762 -0.006 RESID 751 (T): -1.090 -0.380 -1.029 -2.143 1.339 0.253 RESID 752 (S): 0.882 0.194 -1.137 -2.783 0.215 0.329 RESID 753 (T): 0.435 0.093 -0.664 -1.456 0.123 0.481 RESID 754 (F): -2.369 -0.205 1.606 1.692 0.152 -0.213 RESID 755 (T): -6.197 -0.509 -0.536 -0.131 0.019 -0.424 RESID 756 (N): -5.282 -0.190 0.597 -0.419 -0.563 -0.827 RESID 757 (I): 2.978 -0.448 0.707 2.282 -0.730 0.355 RESID 761 (G): -3.352 ----- -0.961 0.407 ----- -0.361 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 36 Average Difference: 0.097 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 40 Average Difference: 0.055 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 38 Average Difference: 0.603 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 39 Average Difference: 0.852 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 38 Average Difference: -0.151 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 36 Average Difference: 0.052 +/- 0.383 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.715 -2.615 RESID 717 (L): HA 4.130 4.130 4.406 -0.276 RESID 717 (L): C 177.505 177.505 177.794 -0.289 RESID 717 (L): CA 56.674 56.674 56.903 -0.229 RESID 717 (L): CB 41.853 41.853 41.571 0.282 RESID 717 (L): H 7.866 7.866 7.952 -0.086 RESID 718 (L): N 118.481 118.481 118.117 0.364 RESID 718 (L): HA 4.057 4.057 4.114 -0.057 RESID 718 (L): C 177.643 177.643 178.497 -0.854 RESID 718 (L): CA 56.943 56.943 57.614 -0.670 RESID 718 (L): CB 41.735 41.735 41.153 0.582 RESID 718 (L): H 7.746 7.746 7.933 -0.187 RESID 719 (I): N 116.207 116.207 116.652 -0.445 RESID 719 (I): HA 3.911 3.911 4.117 -0.206 RESID 719 (I): C 176.774 176.774 178.717 -1.943 RESID 719 (I): CA 62.960 62.960 62.128 0.832 RESID 719 (I): CB 38.219 38.219 37.456 0.763 RESID 719 (I): H 7.724 7.724 7.668 0.056 RESID 720 (T): N 114.581 114.581 117.005 -2.424 RESID 720 (T): HA 4.161 4.161 4.085 0.076 RESID 720 (T): C 175.458 175.458 176.475 -1.017 RESID 720 (T): CA 64.390 64.390 65.994 -1.604 RESID 720 (T): CB 69.052 69.052 68.434 0.618 RESID 720 (T): H 7.802 7.802 8.067 -0.265 RESID 721 (I): N 119.805 119.805 121.187 -1.382 RESID 721 (I): HA 3.909 3.909 3.571 0.338 RESID 721 (I): C 176.102 176.102 177.738 -1.636 RESID 721 (I): CA 63.025 63.025 65.094 -2.069 RESID 721 (I): CB 38.104 38.104 37.554 0.549 RESID 721 (I): H 7.751 7.751 7.561 0.190 RESID 722 (H): N 118.760 118.760 116.943 1.817 RESID 722 (H): HA 4.615 4.615 4.349 0.266 RESID 722 (H): C 174.538 174.538 177.043 -2.505 RESID 722 (H): CA 57.344 57.344 59.394 -2.050 RESID 722 (H): CB 29.375 29.375 29.838 -0.463 RESID 722 (H): H 8.097 8.097 8.005 0.092 RESID 723 (D): N 117.884 117.884 117.777 0.107 RESID 723 (D): HA 4.594 4.594 4.894 -0.300 RESID 723 (D): C 176.829 176.829 176.955 -0.126 RESID 723 (D): CA 54.176 54.176 54.967 -0.791 RESID 723 (D): CB 41.500 41.500 41.576 -0.076 RESID 723 (D): H 7.969 7.969 7.849 0.120 RESID 724 (R): N 121.014 121.014 121.134 -0.120 RESID 724 (R): HA 4.204 4.204 3.953 0.251 RESID 724 (R): C 177.662 177.662 177.826 -0.164 RESID 724 (R): CA 56.819 56.819 59.652 -2.833 RESID 724 (R): CB 32.703 32.703 30.176 2.527 RESID 724 (R): H 8.216 8.216 8.065 0.151 RESID 725 (K): HA 4.135 4.135 4.043 0.092 RESID 725 (K): C 178.127 178.127 177.790 0.337 RESID 725 (K): CA 57.747 57.747 58.660 -0.913 RESID 725 (K): CB 32.190 32.190 31.940 0.250 RESID 726 (E): HA 4.096 4.096 4.368 -0.272 RESID 726 (E): C 177.791 177.791 178.445 -0.654 RESID 726 (E): CA 58.406 58.406 57.842 0.564 RESID 726 (E): CB 29.340 29.340 30.461 -1.121 RESID 727 (F): N 118.859 118.859 120.664 -1.805 RESID 727 (F): HA 4.378 4.378 4.770 -0.392 RESID 727 (F): C 176.439 176.439 177.769 -1.330 RESID 727 (F): CA 59.332 59.332 60.202 -0.870 RESID 727 (F): CB 39.160 39.160 39.563 -0.403 RESID 727 (F): H 7.922 7.922 8.509 -0.587 RESID 728 (A): N 122.111 122.111 122.232 -0.121 RESID 728 (A): HA 4.158 4.158 3.563 0.595 RESID 728 (A): C 178.542 178.542 179.003 -0.461 RESID 728 (A): CA 54.083 54.083 54.911 -0.828 RESID 728 (A): CB 18.409 18.409 17.754 0.655 RESID 728 (A): H 7.970 7.970 7.872 0.098 RESID 729 (K): N 117.588 117.588 119.414 -1.826 RESID 729 (K): HA 4.096 4.096 3.947 0.149 RESID 729 (K): C 177.664 177.664 178.520 -0.856 RESID 729 (K): CA 56.930 56.930 58.279 -1.349 RESID 729 (K): CB 30.515 30.515 31.567 -1.052 RESID 729 (K): H 7.792 7.792 7.973 -0.181 RESID 730 (F): N 119.916 119.916 117.684 2.232 RESID 730 (F): HA 4.379 4.379 4.458 -0.079 RESID 730 (F): C 176.732 176.732 178.156 -1.424 RESID 730 (F): CA 59.753 59.753 61.613 -1.860 RESID 730 (F): CB 39.010 39.010 38.925 0.085 RESID 730 (F): H 7.874 7.874 7.895 -0.021 RESID 731 (E): N 119.398 119.398 117.812 1.586 RESID 731 (E): HA 4.065 4.065 3.940 0.125 RESID 731 (E): C 177.920 177.920 178.873 -0.953 RESID 731 (E): CA 57.825 57.825 59.260 -1.435 RESID 731 (E): CB 29.349 29.349 28.881 0.468 RESID 731 (E): H 8.178 8.178 7.697 0.481 RESID 732 (E): N 120.386 120.386 120.127 0.259 RESID 732 (E): HA 4.050 4.050 3.925 0.125 RESID 732 (E): C 178.097 178.097 179.087 -0.990 RESID 732 (E): CA 58.307 58.307 59.297 -0.990 RESID 732 (E): CB 29.388 29.388 29.331 0.057 RESID 732 (E): H 8.117 8.117 8.439 -0.322 RESID 733 (E): N 119.473 119.473 119.741 -0.268 RESID 733 (E): HA 4.056 4.056 3.956 0.100 RESID 733 (E): C 177.228 177.228 178.868 -1.640 RESID 733 (E): CA 58.298 58.298 59.276 -0.978 RESID 733 (E): CB 29.447 29.447 29.419 0.028 RESID 733 (E): H 8.130 8.130 7.994 0.136 RESID 734 (R): N 118.929 118.929 118.726 0.203 RESID 734 (R): HA 4.029 4.029 4.212 -0.183 RESID 734 (R): C 177.402 177.402 178.360 -0.958 RESID 734 (R): CA 58.400 58.400 57.985 0.415 RESID 734 (R): CB 32.170 32.170 29.958 2.212 RESID 734 (R): H 8.032 8.032 7.488 0.544 RESID 735 (A): N 121.514 121.514 121.992 -0.478 RESID 735 (A): HA 4.129 4.129 4.179 -0.050 RESID 735 (A): C 179.108 179.108 179.658 -0.550 RESID 735 (A): CA 53.559 53.559 55.049 -1.490 RESID 735 (A): CB 18.561 18.561 18.507 0.054 RESID 735 (A): H 7.853 7.853 8.521 -0.668 RESID 736 (R): N 117.944 117.944 118.460 -0.516 RESID 736 (R): HA 4.110 4.110 4.168 -0.058 RESID 736 (R): C 176.643 176.643 178.153 -1.510 RESID 736 (R): CA 56.737 56.737 58.157 -1.420 RESID 736 (R): CB 30.573 30.573 30.357 0.216 RESID 736 (R): H 7.850 7.850 8.560 -0.710 RESID 737 (A): N 122.381 122.381 121.742 0.639 RESID 737 (A): HA 4.151 4.151 4.179 -0.028 RESID 737 (A): C 177.640 177.640 178.712 -1.072 RESID 737 (A): CA 52.770 52.770 54.577 -1.807 RESID 737 (A): CB 18.747 18.747 18.658 0.089 RESID 737 (A): H 7.776 7.776 7.841 -0.065 RESID 738 (K): N 118.327 118.327 114.260 4.067 RESID 738 (K): HA 4.159 4.159 4.342 -0.183 RESID 738 (K): C 176.483 176.483 176.758 -0.275 RESID 738 (K): CA 56.468 56.468 56.353 0.115 RESID 738 (K): CB 32.526 32.526 34.501 -1.975 RESID 738 (K): H 7.838 7.838 7.757 0.081 RESID 739 (W): N 120.598 120.598 120.930 -0.332 RESID 739 (W): HA 4.601 4.601 4.979 -0.378 RESID 739 (W): C 175.904 175.904 175.254 0.650 RESID 739 (W): CA 56.947 56.947 56.434 0.513 RESID 739 (W): CB 29.521 29.521 29.281 0.240 RESID 739 (W): H 7.958 7.958 8.439 -0.481 RESID 740 (D): N 121.214 121.214 122.131 -0.917 RESID 740 (D): HA 4.151 4.151 4.303 -0.152 RESID 740 (D): C 176.626 176.626 177.812 -1.186 RESID 740 (D): CA 54.173 54.173 58.161 -3.989 RESID 740 (D): CB 40.971 40.971 40.977 -0.006 RESID 740 (D): H 8.248 8.248 8.122 0.126 RESID 741 (T): N 113.708 113.708 111.249 2.459 RESID 741 (T): HA 4.221 4.221 4.168 0.053 RESID 741 (T): C 174.851 174.851 174.914 -0.063 RESID 741 (T): CA 62.439 62.439 64.097 -1.658 RESID 741 (T): CB 69.255 69.255 68.870 0.385 RESID 741 (T): H 7.945 7.945 8.462 -0.517 RESID 742 (A): N 124.543 124.543 122.171 2.372 RESID 742 (A): HA 4.196 4.196 4.361 -0.165 RESID 742 (A): C 177.509 177.509 178.767 -1.258 RESID 742 (A): CA 52.953 52.953 53.904 -0.951 RESID 742 (A): CB 18.949 18.949 19.713 -0.764 RESID 742 (A): H 8.113 8.113 7.306 0.807 RESID 743 (N): N 116.039 116.039 116.010 0.029 RESID 743 (N): HA 4.599 4.599 4.591 0.008 RESID 743 (N): C 174.330 174.330 175.862 -1.532 RESID 743 (N): CA 52.868 52.868 55.267 -2.398 RESID 743 (N): CB 38.995 38.995 39.176 -0.181 RESID 743 (N): H 8.055 8.055 8.580 -0.525 RESID 744 (N): N 119.625 119.625 119.166 0.459 RESID 744 (N): HA 4.608 4.608 4.926 -0.318 RESID 744 (N): CA 50.940 50.940 51.898 -0.958 RESID 744 (N): CB 38.798 38.798 39.278 -0.480 RESID 744 (N): H 8.015 8.015 7.454 0.561 RESID 745 (P): HA 4.372 4.372 4.312 0.060 RESID 745 (P): C 177.196 177.196 176.754 0.442 RESID 745 (P): CA 63.583 63.583 64.555 -0.971 RESID 745 (P): CB 31.888 31.888 32.257 -0.369 RESID 749 (E): N 121.140 121.140 119.346 1.794 RESID 749 (E): HA 4.206 4.206 4.141 0.065 RESID 749 (E): C 176.764 176.764 176.074 0.690 RESID 749 (E): CA 56.698 56.698 58.055 -1.357 RESID 749 (E): CB 29.784 29.784 29.852 -0.068 RESID 749 (E): H 8.215 8.215 8.643 -0.428 RESID 750 (A): N 124.506 124.506 123.567 0.939 RESID 750 (A): HA 4.276 4.276 4.830 -0.554 RESID 750 (A): C 178.054 178.054 177.994 0.060 RESID 750 (A): CA 53.011 53.011 51.278 1.733 RESID 750 (A): CB 19.021 19.021 19.523 -0.502 RESID 750 (A): H 8.335 8.335 8.080 0.255 RESID 751 (T): N 111.925 111.925 116.843 -4.918 RESID 751 (T): HA 4.225 4.225 4.219 0.006 RESID 751 (T): C 175.137 175.137 175.713 -0.576 RESID 751 (T): CA 62.508 62.508 65.609 -3.101 RESID 751 (T): CB 69.600 69.600 68.413 1.187 RESID 751 (T): H 8.007 8.007 8.782 -0.775 RESID 752 (S): N 117.676 117.676 114.936 2.740 RESID 752 (S): HA 4.567 4.567 4.262 0.305 RESID 752 (S): C 174.881 174.881 175.688 -0.807 RESID 752 (S): CA 58.856 58.856 60.571 -1.715 RESID 752 (S): CB 63.705 63.705 63.078 0.627 RESID 752 (S): H 8.156 8.156 7.986 0.170 RESID 753 (T): N 116.343 116.343 115.558 0.785 RESID 753 (T): HA 4.126 4.126 4.204 -0.078 RESID 753 (T): C 174.555 174.555 175.164 -0.609 RESID 753 (T): CA 62.889 62.889 63.783 -0.894 RESID 753 (T): CB 69.292 69.292 69.579 -0.287 RESID 753 (T): H 8.042 8.042 7.485 0.557 RESID 754 (F): N 120.983 120.983 122.966 -1.983 RESID 754 (F): HA 4.567 4.567 4.869 -0.302 RESID 754 (F): C 175.956 175.956 175.114 0.842 RESID 754 (F): CA 58.289 58.289 56.374 1.915 RESID 754 (F): CB 39.222 39.222 37.308 1.914 RESID 754 (F): H 8.163 8.163 8.671 -0.508 RESID 755 (T): N 114.474 114.474 116.562 -2.088 RESID 755 (T): HA 4.159 4.159 4.394 -0.235 RESID 755 (T): C 174.168 174.168 174.462 -0.294 RESID 755 (T): CA 62.446 62.446 61.666 0.779 RESID 755 (T): CB 69.403 69.403 69.006 0.397 RESID 755 (T): H 7.943 7.943 7.724 0.219 RESID 756 (N): N 120.598 120.598 119.784 0.814 RESID 756 (N): HA 4.599 4.599 4.533 0.066 RESID 756 (N): C 175.438 175.438 173.976 1.462 RESID 756 (N): CA 53.625 53.625 54.266 -0.641 RESID 756 (N): CB 38.852 38.852 37.907 0.945 RESID 756 (N): H 8.254 8.254 8.548 -0.294 RESID 757 (I): N 119.988 119.988 122.548 -2.560 RESID 757 (I): HA 4.133 4.133 4.464 -0.331 RESID 757 (I): C 176.180 176.180 176.320 -0.140 RESID 757 (I): CA 61.607 61.607 61.264 0.343 RESID 757 (I): CB 38.526 38.526 37.490 1.036 RESID 757 (I): H 7.988 7.988 8.333 -0.345 RESID 761 (G): N 109.795 109.795 110.633 -0.838 RESID 761 (G): C 173.400 173.400 173.747 -0.347 RESID 761 (G): CA 45.241 45.241 44.470 0.771 RESID 761 (G): H 8.038 8.038 8.642 -0.604 N HA C CA CB H RESID 718 (L): 0.364 -0.057 -0.854 -0.670 0.582 -0.187 RESID 719 (I): -0.445 -0.206 -1.943 0.832 0.763 0.056 RESID 720 (T): -2.424 0.076 -1.017 -1.604 0.618 -0.265 RESID 721 (I): -1.382 0.338 -1.636 -2.069 0.549 0.190 RESID 722 (H): 1.817 0.266 -2.505 -2.050 -0.463 0.092 RESID 723 (D): 0.107 -0.300 -0.126 -0.791 -0.076 0.120 RESID 724 (R): -0.120 0.251 -0.164 -2.833 2.527 0.151 RESID 725 (K): ----- 0.092 0.337 -0.913 0.250 ----- RESID 726 (E): ----- -0.272 -0.654 0.564 -1.121 ----- RESID 727 (F): -1.805 -0.392 -1.330 -0.870 -0.403 -0.587 RESID 728 (A): -0.121 0.595 -0.461 -0.828 0.655 0.098 RESID 729 (K): -1.826 0.149 -0.856 -1.349 -1.052 -0.181 RESID 730 (F): 2.232 -0.079 -1.424 -1.860 0.085 -0.021 RESID 731 (E): 1.586 0.125 -0.953 -1.435 0.468 0.481 RESID 732 (E): 0.259 0.125 -0.990 -0.990 0.057 -0.322 RESID 733 (E): -0.268 0.100 -1.640 -0.978 0.028 0.136 RESID 734 (R): 0.203 -0.183 -0.958 0.415 2.212 0.544 RESID 735 (A): -0.478 -0.050 -0.550 -1.490 0.054 -0.668 RESID 736 (R): -0.516 -0.058 -1.510 -1.420 0.216 -0.710 RESID 737 (A): 0.639 -0.028 -1.072 -1.807 0.089 -0.065 RESID 738 (K): 4.067 -0.183 -0.275 0.115 -1.975 0.081 RESID 739 (W): -0.332 -0.378 0.650 0.513 0.240 -0.481 RESID 740 (D): -0.917 -0.152 -1.186 -3.989 -0.006 0.126 RESID 741 (T): 2.459 0.053 -0.063 -1.658 0.385 -0.517 RESID 742 (A): 2.372 -0.165 -1.258 -0.951 -0.764 0.807 RESID 743 (N): 0.029 0.008 -1.532 -2.398 -0.181 -0.525 RESID 744 (N): 0.459 -0.318 ----- -0.958 -0.480 0.561 RESID 745 (P): ----- 0.060 0.442 -0.971 -0.369 ----- RESID 749 (E): 1.794 0.065 0.690 -1.357 -0.068 -0.428 RESID 750 (A): 0.939 -0.554 0.060 1.733 -0.502 0.255 RESID 751 (T): -4.918 0.006 -0.576 -3.101 1.187 -0.775 RESID 752 (S): 2.740 0.305 -0.807 -1.715 0.627 0.170 RESID 753 (T): 0.785 -0.078 -0.609 -0.894 -0.287 0.557 RESID 754 (F): -1.983 -0.302 0.842 1.915 1.914 -0.508 RESID 755 (T): -2.088 -0.235 -0.294 0.779 0.397 0.219 RESID 756 (N): 0.814 0.066 1.462 -0.641 0.945 -0.294 RESID 757 (I): -2.560 -0.331 -0.140 0.343 1.036 -0.345 RESID 761 (G): -0.838 ----- -0.347 0.771 ----- -0.604 DATA CS_STAT_INFO N RMS: 1.791 ppm Count: 36 Average Difference: 0.055 +/- 1.815 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 40 Average Difference: 0.066 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 38 Average Difference: 0.619 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 39 Average Difference: 0.893 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 38 Average Difference: -0.221 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 36 Average Difference: 0.081 +/- 0.406 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.483 -2.383 RESID 717 (L): HA 4.130 4.130 4.379 -0.249 RESID 717 (L): C 177.505 177.505 178.018 -0.513 RESID 717 (L): CA 56.674 56.674 57.151 -0.477 RESID 717 (L): CB 41.853 41.853 41.442 0.411 RESID 717 (L): H 7.866 7.866 7.996 -0.130 RESID 718 (L): N 118.481 118.481 119.510 -1.029 RESID 718 (L): HA 4.057 4.057 4.162 -0.105 RESID 718 (L): C 177.643 177.643 178.355 -0.712 RESID 718 (L): CA 56.943 56.943 57.631 -0.688 RESID 718 (L): CB 41.735 41.735 41.261 0.474 RESID 718 (L): H 7.746 7.746 7.885 -0.139 RESID 719 (I): N 116.207 116.207 116.588 -0.381 RESID 719 (I): HA 3.911 3.911 4.021 -0.110 RESID 719 (I): C 176.774 176.774 178.684 -1.910 RESID 719 (I): CA 62.960 62.960 63.218 -0.258 RESID 719 (I): CB 38.219 38.219 37.033 1.186 RESID 719 (I): H 7.724 7.724 7.563 0.161 RESID 720 (T): N 114.581 114.581 117.048 -2.467 RESID 720 (T): HA 4.161 4.161 4.104 0.057 RESID 720 (T): C 175.458 175.458 176.655 -1.197 RESID 720 (T): CA 64.390 64.390 65.873 -1.483 RESID 720 (T): CB 69.052 69.052 68.342 0.710 RESID 720 (T): H 7.802 7.802 8.317 -0.515 RESID 721 (I): N 119.805 119.805 121.737 -1.932 RESID 721 (I): HA 3.909 3.909 3.584 0.325 RESID 721 (I): C 176.102 176.102 177.236 -1.134 RESID 721 (I): CA 63.025 63.025 65.962 -2.937 RESID 721 (I): CB 38.104 38.104 37.648 0.456 RESID 721 (I): H 7.751 7.751 7.658 0.093 RESID 722 (H): N 118.760 118.760 118.909 -0.149 RESID 722 (H): HA 4.615 4.615 4.278 0.337 RESID 722 (H): C 174.538 174.538 177.727 -3.189 RESID 722 (H): CA 57.344 57.344 59.777 -2.433 RESID 722 (H): CB 29.375 29.375 30.145 -0.770 RESID 722 (H): H 8.097 8.097 8.039 0.058 RESID 723 (D): N 117.884 117.884 119.097 -1.213 RESID 723 (D): HA 4.594 4.594 4.600 -0.006 RESID 723 (D): C 176.829 176.829 178.137 -1.308 RESID 723 (D): CA 54.176 54.176 57.330 -3.154 RESID 723 (D): CB 41.500 41.500 40.889 0.612 RESID 723 (D): H 7.969 7.969 7.667 0.302 RESID 724 (R): N 121.014 121.014 121.431 -0.417 RESID 724 (R): HA 4.204 4.204 4.025 0.179 RESID 724 (R): C 177.662 177.662 178.351 -0.689 RESID 724 (R): CA 56.819 56.819 59.595 -2.776 RESID 724 (R): CB 32.703 32.703 30.317 2.386 RESID 724 (R): H 8.216 8.216 8.360 -0.144 RESID 725 (K): HA 4.135 4.135 4.077 0.058 RESID 725 (K): C 178.127 178.127 178.040 0.087 RESID 725 (K): CA 57.747 57.747 58.989 -1.242 RESID 725 (K): CB 32.190 32.190 32.154 0.036 RESID 726 (E): HA 4.096 4.096 4.319 -0.223 RESID 726 (E): C 177.791 177.791 178.146 -0.355 RESID 726 (E): CA 58.406 58.406 58.207 0.199 RESID 726 (E): CB 29.340 29.340 30.091 -0.751 RESID 727 (F): N 118.859 118.859 119.969 -1.110 RESID 727 (F): HA 4.378 4.378 4.639 -0.261 RESID 727 (F): C 176.439 176.439 177.668 -1.229 RESID 727 (F): CA 59.332 59.332 60.494 -1.162 RESID 727 (F): CB 39.160 39.160 39.871 -0.711 RESID 727 (F): H 7.922 7.922 8.106 -0.184 RESID 728 (A): N 122.111 122.111 122.606 -0.495 RESID 728 (A): HA 4.158 4.158 4.084 0.074 RESID 728 (A): C 178.542 178.542 178.946 -0.404 RESID 728 (A): CA 54.083 54.083 54.815 -0.732 RESID 728 (A): CB 18.409 18.409 17.971 0.438 RESID 728 (A): H 7.970 7.970 8.417 -0.447 RESID 729 (K): N 117.588 117.588 119.637 -2.049 RESID 729 (K): HA 4.096 4.096 4.220 -0.124 RESID 729 (K): C 177.664 177.664 178.520 -0.856 RESID 729 (K): CA 56.930 56.930 57.971 -1.041 RESID 729 (K): CB 30.515 30.515 31.554 -1.039 RESID 729 (K): H 7.792 7.792 7.792 0.000 RESID 730 (F): N 119.916 119.916 117.401 2.515 RESID 730 (F): HA 4.379 4.379 4.127 0.252 RESID 730 (F): C 176.732 176.732 177.952 -1.220 RESID 730 (F): CA 59.753 59.753 61.603 -1.851 RESID 730 (F): CB 39.010 39.010 38.773 0.237 RESID 730 (F): H 7.874 7.874 8.043 -0.169 RESID 731 (E): N 119.398 119.398 117.653 1.745 RESID 731 (E): HA 4.065 4.065 3.949 0.116 RESID 731 (E): C 177.920 177.920 178.771 -0.851 RESID 731 (E): CA 57.825 57.825 59.075 -1.250 RESID 731 (E): CB 29.349 29.349 28.963 0.386 RESID 731 (E): H 8.178 8.178 7.599 0.579 RESID 732 (E): N 120.386 120.386 120.375 0.011 RESID 732 (E): HA 4.050 4.050 3.921 0.129 RESID 732 (E): C 178.097 178.097 179.079 -0.982 RESID 732 (E): CA 58.307 58.307 59.421 -1.114 RESID 732 (E): CB 29.388 29.388 29.356 0.032 RESID 732 (E): H 8.117 8.117 8.400 -0.283 RESID 733 (E): N 119.473 119.473 119.114 0.359 RESID 733 (E): HA 4.056 4.056 3.987 0.069 RESID 733 (E): C 177.228 177.228 178.520 -1.292 RESID 733 (E): CA 58.298 58.298 59.303 -1.005 RESID 733 (E): CB 29.447 29.447 29.350 0.097 RESID 733 (E): H 8.130 8.130 7.757 0.373 RESID 734 (R): N 118.929 118.929 118.984 -0.055 RESID 734 (R): HA 4.029 4.029 4.232 -0.203 RESID 734 (R): C 177.402 177.402 178.008 -0.606 RESID 734 (R): CA 58.400 58.400 57.973 0.427 RESID 734 (R): CB 32.170 32.170 29.776 2.394 RESID 734 (R): H 8.032 8.032 7.637 0.395 RESID 735 (A): N 121.514 121.514 122.001 -0.487 RESID 735 (A): HA 4.129 4.129 4.171 -0.042 RESID 735 (A): C 179.108 179.108 179.701 -0.593 RESID 735 (A): CA 53.559 53.559 55.096 -1.537 RESID 735 (A): CB 18.561 18.561 18.477 0.084 RESID 735 (A): H 7.853 7.853 8.472 -0.619 RESID 736 (R): N 117.944 117.944 118.588 -0.644 RESID 736 (R): HA 4.110 4.110 4.266 -0.156 RESID 736 (R): C 176.643 176.643 178.216 -1.573 RESID 736 (R): CA 56.737 56.737 58.032 -1.295 RESID 736 (R): CB 30.573 30.573 30.394 0.179 RESID 736 (R): H 7.850 7.850 8.612 -0.762 RESID 737 (A): N 122.381 122.381 121.477 0.904 RESID 737 (A): HA 4.151 4.151 4.176 -0.025 RESID 737 (A): C 177.640 177.640 178.625 -0.985 RESID 737 (A): CA 52.770 52.770 54.484 -1.714 RESID 737 (A): CB 18.747 18.747 18.726 0.021 RESID 737 (A): H 7.776 7.776 7.520 0.256 RESID 738 (K): N 118.327 118.327 113.786 4.541 RESID 738 (K): HA 4.159 4.159 4.358 -0.199 RESID 738 (K): C 176.483 176.483 176.706 -0.223 RESID 738 (K): CA 56.468 56.468 56.335 0.133 RESID 738 (K): CB 32.526 32.526 34.788 -2.262 RESID 738 (K): H 7.838 7.838 7.690 0.148 RESID 739 (W): N 120.598 120.598 121.295 -0.697 RESID 739 (W): HA 4.601 4.601 4.964 -0.363 RESID 739 (W): C 175.904 175.904 175.396 0.508 RESID 739 (W): CA 56.947 56.947 56.146 0.801 RESID 739 (W): CB 29.521 29.521 29.333 0.188 RESID 739 (W): H 7.958 7.958 8.587 -0.629 RESID 740 (D): N 121.214 121.214 121.136 0.078 RESID 740 (D): HA 4.151 4.151 4.302 -0.151 RESID 740 (D): C 176.626 176.626 177.615 -0.989 RESID 740 (D): CA 54.173 54.173 57.615 -3.442 RESID 740 (D): CB 40.971 40.971 40.098 0.873 RESID 740 (D): H 8.248 8.248 8.226 0.022 RESID 741 (T): N 113.708 113.708 113.799 -0.091 RESID 741 (T): HA 4.221 4.221 4.098 0.123 RESID 741 (T): C 174.851 174.851 174.695 0.156 RESID 741 (T): CA 62.439 62.439 64.661 -2.222 RESID 741 (T): CB 69.255 69.255 68.424 0.831 RESID 741 (T): H 7.945 7.945 8.350 -0.405 RESID 742 (A): N 124.543 124.543 122.408 2.135 RESID 742 (A): HA 4.196 4.196 4.384 -0.188 RESID 742 (A): C 177.509 177.509 179.202 -1.693 RESID 742 (A): CA 52.953 52.953 53.964 -1.011 RESID 742 (A): CB 18.949 18.949 19.462 -0.513 RESID 742 (A): H 8.113 8.113 7.666 0.447 RESID 743 (N): N 116.039 116.039 116.177 -0.138 RESID 743 (N): HA 4.599 4.599 4.744 -0.145 RESID 743 (N): C 174.330 174.330 175.850 -1.520 RESID 743 (N): CA 52.868 52.868 54.130 -1.262 RESID 743 (N): CB 38.995 38.995 39.876 -0.881 RESID 743 (N): H 8.055 8.055 8.422 -0.367 RESID 744 (N): N 119.625 119.625 119.097 0.528 RESID 744 (N): HA 4.608 4.608 5.181 -0.573 RESID 744 (N): CA 50.940 50.940 51.007 -0.067 RESID 744 (N): CB 38.798 38.798 39.639 -0.841 RESID 744 (N): H 8.015 8.015 8.110 -0.095 RESID 745 (P): HA 4.372 4.372 4.290 0.082 RESID 745 (P): C 177.196 177.196 176.807 0.389 RESID 745 (P): CA 63.583 63.583 64.603 -1.020 RESID 745 (P): CB 31.888 31.888 32.286 -0.398 RESID 749 (E): N 121.140 121.140 120.669 0.471 RESID 749 (E): HA 4.206 4.206 4.104 0.102 RESID 749 (E): C 176.764 176.764 177.753 -0.989 RESID 749 (E): CA 56.698 56.698 58.565 -1.867 RESID 749 (E): CB 29.784 29.784 29.915 -0.131 RESID 749 (E): H 8.215 8.215 8.778 -0.563 RESID 750 (A): N 124.506 124.506 122.444 2.062 RESID 750 (A): HA 4.276 4.276 4.141 0.135 RESID 750 (A): C 178.054 178.054 179.132 -1.078 RESID 750 (A): CA 53.011 53.011 54.726 -1.715 RESID 750 (A): CB 19.021 19.021 17.960 1.061 RESID 750 (A): H 8.335 8.335 8.254 0.081 RESID 751 (T): N 111.925 111.925 111.386 0.539 RESID 751 (T): HA 4.225 4.225 4.049 0.176 RESID 751 (T): C 175.137 175.137 175.230 -0.093 RESID 751 (T): CA 62.508 62.508 64.463 -1.956 RESID 751 (T): CB 69.600 69.600 68.575 1.025 RESID 751 (T): H 8.007 8.007 8.015 -0.008 RESID 752 (S): N 117.676 117.676 115.866 1.810 RESID 752 (S): HA 4.567 4.567 4.351 0.216 RESID 752 (S): C 174.881 174.881 175.757 -0.876 RESID 752 (S): CA 58.856 58.856 60.831 -1.975 RESID 752 (S): CB 63.705 63.705 63.333 0.372 RESID 752 (S): H 8.156 8.156 7.731 0.425 RESID 753 (T): N 116.343 116.343 113.193 3.150 RESID 753 (T): HA 4.126 4.126 4.365 -0.239 RESID 753 (T): C 174.555 174.555 174.318 0.237 RESID 753 (T): CA 62.889 62.889 63.380 -0.491 RESID 753 (T): CB 69.292 69.292 69.857 -0.565 RESID 753 (T): H 8.042 8.042 7.512 0.530 RESID 754 (F): N 120.983 120.983 118.378 2.605 RESID 754 (F): HA 4.567 4.567 4.979 -0.412 RESID 754 (F): C 175.956 175.956 173.660 2.296 RESID 754 (F): CA 58.289 58.289 55.581 2.708 RESID 754 (F): CB 39.222 39.222 41.057 -1.835 RESID 754 (F): H 8.163 8.163 7.980 0.183 RESID 755 (T): N 114.474 114.474 115.687 -1.213 RESID 755 (T): HA 4.159 4.159 4.275 -0.116 RESID 755 (T): C 174.168 174.168 174.045 0.123 RESID 755 (T): CA 62.446 62.446 61.974 0.472 RESID 755 (T): CB 69.403 69.403 68.335 1.068 RESID 755 (T): H 7.943 7.943 8.416 -0.473 RESID 756 (N): N 120.598 120.598 123.540 -2.942 RESID 756 (N): HA 4.599 4.599 4.837 -0.238 RESID 756 (N): C 175.438 175.438 174.850 0.588 RESID 756 (N): CA 53.625 53.625 54.019 -0.394 RESID 756 (N): CB 38.852 38.852 40.143 -1.291 RESID 756 (N): H 8.254 8.254 8.207 0.047 RESID 757 (I): N 119.988 119.988 122.386 -2.398 RESID 757 (I): HA 4.133 4.133 4.391 -0.258 RESID 757 (I): C 176.180 176.180 174.721 1.459 RESID 757 (I): CA 61.607 61.607 60.353 1.254 RESID 757 (I): CB 38.526 38.526 36.847 1.679 RESID 757 (I): H 7.988 7.988 8.243 -0.255 RESID 761 (G): N 109.795 109.795 110.884 -1.089 RESID 761 (G): C 173.400 173.400 174.993 -1.593 RESID 761 (G): CA 45.241 45.241 45.303 -0.062 RESID 761 (G): H 8.038 8.038 8.592 -0.554 N HA C CA CB H RESID 718 (L): -1.029 -0.105 -0.712 -0.688 0.474 -0.139 RESID 719 (I): -0.381 -0.110 -1.910 -0.258 1.186 0.161 RESID 720 (T): -2.467 0.057 -1.197 -1.483 0.710 -0.515 RESID 721 (I): -1.932 0.325 -1.134 -2.937 0.456 0.093 RESID 722 (H): -0.149 0.337 -3.189 -2.433 -0.770 0.058 RESID 723 (D): -1.213 -0.006 -1.308 -3.154 0.612 0.302 RESID 724 (R): -0.417 0.179 -0.689 -2.776 2.386 -0.144 RESID 725 (K): ----- 0.058 0.087 -1.242 0.036 ----- RESID 726 (E): ----- -0.223 -0.355 0.199 -0.751 ----- RESID 727 (F): -1.110 -0.261 -1.229 -1.162 -0.711 -0.184 RESID 728 (A): -0.495 0.074 -0.404 -0.732 0.438 -0.447 RESID 729 (K): -2.049 -0.124 -0.856 -1.041 -1.039 0.000 RESID 730 (F): 2.515 0.252 -1.220 -1.851 0.237 -0.169 RESID 731 (E): 1.745 0.116 -0.851 -1.250 0.386 0.579 RESID 732 (E): 0.011 0.129 -0.982 -1.114 0.032 -0.283 RESID 733 (E): 0.359 0.069 -1.292 -1.005 0.097 0.373 RESID 734 (R): -0.055 -0.203 -0.606 0.427 2.394 0.395 RESID 735 (A): -0.487 -0.042 -0.593 -1.537 0.084 -0.619 RESID 736 (R): -0.644 -0.156 -1.573 -1.295 0.179 -0.762 RESID 737 (A): 0.904 -0.025 -0.985 -1.714 0.021 0.256 RESID 738 (K): 4.541 -0.199 -0.223 0.133 -2.262 0.148 RESID 739 (W): -0.697 -0.363 0.508 0.801 0.188 -0.629 RESID 740 (D): 0.078 -0.151 -0.989 -3.442 0.873 0.022 RESID 741 (T): -0.091 0.123 0.156 -2.222 0.831 -0.405 RESID 742 (A): 2.135 -0.188 -1.693 -1.011 -0.513 0.447 RESID 743 (N): -0.138 -0.145 -1.520 -1.262 -0.881 -0.367 RESID 744 (N): 0.528 -0.573 ----- -0.067 -0.841 -0.095 RESID 745 (P): ----- 0.082 0.389 -1.020 -0.398 ----- RESID 749 (E): 0.471 0.102 -0.989 -1.867 -0.131 -0.563 RESID 750 (A): 2.062 0.135 -1.078 -1.715 1.061 0.081 RESID 751 (T): 0.539 0.176 -0.093 -1.956 1.025 -0.008 RESID 752 (S): 1.810 0.216 -0.876 -1.975 0.372 0.425 RESID 753 (T): 3.150 -0.239 0.237 -0.491 -0.565 0.530 RESID 754 (F): 2.605 -0.412 2.296 2.708 -1.835 0.183 RESID 755 (T): -1.213 -0.116 0.123 0.472 1.068 -0.473 RESID 756 (N): -2.942 -0.238 0.588 -0.394 -1.291 0.047 RESID 757 (I): -2.398 -0.258 1.459 1.254 1.679 -0.255 RESID 761 (G): -1.089 ----- -1.593 -0.062 ----- -0.554 DATA CS_STAT_INFO N RMS: 1.690 ppm Count: 36 Average Difference: -0.002 +/- 1.714 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 40 Average Difference: 0.057 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 38 Average Difference: 0.653 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.592 ppm Count: 39 Average Difference: 1.016 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 38 Average Difference: -0.138 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 36 Average Difference: 0.073 +/- 0.363 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 121.779 -1.679 RESID 717 (L): HA 4.130 4.130 4.280 -0.150 RESID 717 (L): C 177.505 177.505 177.663 -0.158 RESID 717 (L): CA 56.674 56.674 57.099 -0.425 RESID 717 (L): CB 41.853 41.853 41.525 0.328 RESID 717 (L): H 7.866 7.866 8.102 -0.236 RESID 718 (L): N 118.481 118.481 117.562 0.919 RESID 718 (L): HA 4.057 4.057 4.154 -0.097 RESID 718 (L): C 177.643 177.643 178.535 -0.892 RESID 718 (L): CA 56.943 56.943 57.339 -0.396 RESID 718 (L): CB 41.735 41.735 41.376 0.359 RESID 718 (L): H 7.746 7.746 7.940 -0.194 RESID 719 (I): N 116.207 116.207 118.084 -1.877 RESID 719 (I): HA 3.911 3.911 3.970 -0.059 RESID 719 (I): C 176.774 176.774 178.569 -1.795 RESID 719 (I): CA 62.960 62.960 62.713 0.247 RESID 719 (I): CB 38.219 38.219 37.344 0.875 RESID 719 (I): H 7.724 7.724 7.205 0.519 RESID 720 (T): N 114.581 114.581 116.390 -1.809 RESID 720 (T): HA 4.161 4.161 4.112 0.049 RESID 720 (T): C 175.458 175.458 176.541 -1.083 RESID 720 (T): CA 64.390 64.390 65.448 -1.058 RESID 720 (T): CB 69.052 69.052 68.349 0.703 RESID 720 (T): H 7.802 7.802 8.463 -0.661 RESID 721 (I): N 119.805 119.805 121.959 -2.154 RESID 721 (I): HA 3.909 3.909 3.572 0.337 RESID 721 (I): C 176.102 176.102 177.222 -1.120 RESID 721 (I): CA 63.025 63.025 65.890 -2.865 RESID 721 (I): CB 38.104 38.104 37.607 0.497 RESID 721 (I): H 7.751 7.751 7.740 0.011 RESID 722 (H): N 118.760 118.760 118.269 0.491 RESID 722 (H): HA 4.615 4.615 4.260 0.355 RESID 722 (H): C 174.538 174.538 177.141 -2.603 RESID 722 (H): CA 57.344 57.344 59.495 -2.151 RESID 722 (H): CB 29.375 29.375 29.969 -0.594 RESID 722 (H): H 8.097 8.097 7.829 0.268 RESID 723 (D): N 117.884 117.884 118.444 -0.560 RESID 723 (D): HA 4.594 4.594 4.626 -0.032 RESID 723 (D): C 176.829 176.829 177.846 -1.017 RESID 723 (D): CA 54.176 54.176 56.944 -2.768 RESID 723 (D): CB 41.500 41.500 41.325 0.174 RESID 723 (D): H 7.969 7.969 7.700 0.269 RESID 724 (R): N 121.014 121.014 121.592 -0.578 RESID 724 (R): HA 4.204 4.204 4.001 0.203 RESID 724 (R): C 177.662 177.662 178.279 -0.617 RESID 724 (R): CA 56.819 56.819 59.921 -3.102 RESID 724 (R): CB 32.703 32.703 30.345 2.358 RESID 724 (R): H 8.216 8.216 8.349 -0.133 RESID 725 (K): HA 4.135 4.135 4.172 -0.037 RESID 725 (K): C 178.127 178.127 178.169 -0.042 RESID 725 (K): CA 57.747 57.747 58.697 -0.950 RESID 725 (K): CB 32.190 32.190 31.918 0.272 RESID 726 (E): HA 4.096 4.096 4.294 -0.198 RESID 726 (E): C 177.791 177.791 177.767 0.024 RESID 726 (E): CA 58.406 58.406 58.039 0.367 RESID 726 (E): CB 29.340 29.340 29.692 -0.352 RESID 727 (F): N 118.859 118.859 119.515 -0.656 RESID 727 (F): HA 4.378 4.378 4.460 -0.082 RESID 727 (F): C 176.439 176.439 177.401 -0.962 RESID 727 (F): CA 59.332 59.332 60.041 -0.709 RESID 727 (F): CB 39.160 39.160 39.831 -0.671 RESID 727 (F): H 7.922 7.922 8.180 -0.258 RESID 728 (A): N 122.111 122.111 122.955 -0.844 RESID 728 (A): HA 4.158 4.158 3.901 0.257 RESID 728 (A): C 178.542 178.542 179.262 -0.720 RESID 728 (A): CA 54.083 54.083 54.916 -0.833 RESID 728 (A): CB 18.409 18.409 18.158 0.251 RESID 728 (A): H 7.970 7.970 7.971 -0.001 RESID 729 (K): N 117.588 117.588 118.230 -0.642 RESID 729 (K): HA 4.096 4.096 3.974 0.122 RESID 729 (K): C 177.664 177.664 179.224 -1.560 RESID 729 (K): CA 56.930 56.930 58.532 -1.602 RESID 729 (K): CB 30.515 30.515 31.788 -1.273 RESID 729 (K): H 7.792 7.792 7.959 -0.167 RESID 730 (F): N 119.916 119.916 117.887 2.029 RESID 730 (F): HA 4.379 4.379 4.241 0.138 RESID 730 (F): C 176.732 176.732 177.683 -0.951 RESID 730 (F): CA 59.753 59.753 61.358 -1.605 RESID 730 (F): CB 39.010 39.010 39.138 -0.128 RESID 730 (F): H 7.874 7.874 8.322 -0.448 RESID 731 (E): N 119.398 119.398 118.501 0.897 RESID 731 (E): HA 4.065 4.065 3.916 0.149 RESID 731 (E): C 177.920 177.920 178.715 -0.795 RESID 731 (E): CA 57.825 57.825 59.182 -1.357 RESID 731 (E): CB 29.349 29.349 28.932 0.417 RESID 731 (E): H 8.178 8.178 7.518 0.660 RESID 732 (E): N 120.386 120.386 119.492 0.894 RESID 732 (E): HA 4.050 4.050 4.033 0.017 RESID 732 (E): C 178.097 178.097 178.692 -0.595 RESID 732 (E): CA 58.307 58.307 59.153 -0.846 RESID 732 (E): CB 29.388 29.388 29.362 0.026 RESID 732 (E): H 8.117 8.117 8.610 -0.493 RESID 733 (E): N 119.473 119.473 118.477 0.996 RESID 733 (E): HA 4.056 4.056 4.022 0.034 RESID 733 (E): C 177.228 177.228 177.774 -0.546 RESID 733 (E): CA 58.298 58.298 58.660 -0.362 RESID 733 (E): CB 29.447 29.447 29.404 0.043 RESID 733 (E): H 8.130 8.130 7.600 0.530 RESID 734 (R): N 118.929 118.929 119.540 -0.611 RESID 734 (R): HA 4.029 4.029 4.257 -0.228 RESID 734 (R): C 177.402 177.402 177.276 0.126 RESID 734 (R): CA 58.400 58.400 57.985 0.415 RESID 734 (R): CB 32.170 32.170 30.330 1.840 RESID 734 (R): H 8.032 8.032 7.649 0.383 RESID 735 (A): N 121.514 121.514 120.789 0.725 RESID 735 (A): HA 4.129 4.129 4.339 -0.210 RESID 735 (A): C 179.108 179.108 179.828 -0.720 RESID 735 (A): CA 53.559 53.559 54.438 -0.879 RESID 735 (A): CB 18.561 18.561 18.534 0.027 RESID 735 (A): H 7.853 7.853 8.548 -0.695 RESID 736 (R): N 117.944 117.944 119.669 -1.725 RESID 736 (R): HA 4.110 4.110 4.116 -0.006 RESID 736 (R): C 176.643 176.643 178.029 -1.386 RESID 736 (R): CA 56.737 56.737 58.685 -1.948 RESID 736 (R): CB 30.573 30.573 29.967 0.606 RESID 736 (R): H 7.850 7.850 8.290 -0.440 RESID 737 (A): N 122.381 122.381 120.210 2.171 RESID 737 (A): HA 4.151 4.151 4.180 -0.029 RESID 737 (A): C 177.640 177.640 178.645 -1.005 RESID 737 (A): CA 52.770 52.770 54.475 -1.705 RESID 737 (A): CB 18.747 18.747 18.573 0.174 RESID 737 (A): H 7.776 7.776 7.737 0.039 RESID 738 (K): N 118.327 118.327 114.866 3.461 RESID 738 (K): HA 4.159 4.159 4.339 -0.180 RESID 738 (K): C 176.483 176.483 176.450 0.033 RESID 738 (K): CA 56.468 56.468 56.856 -0.388 RESID 738 (K): CB 32.526 32.526 34.161 -1.635 RESID 738 (K): H 7.838 7.838 7.873 -0.035 RESID 739 (W): N 120.598 120.598 120.582 0.016 RESID 739 (W): HA 4.601 4.601 4.994 -0.393 RESID 739 (W): C 175.904 175.904 176.017 -0.113 RESID 739 (W): CA 56.947 56.947 56.078 0.869 RESID 739 (W): CB 29.521 29.521 29.433 0.088 RESID 739 (W): H 7.958 7.958 8.030 -0.072 RESID 740 (D): N 121.214 121.214 121.126 0.088 RESID 740 (D): HA 4.151 4.151 4.502 -0.351 RESID 740 (D): C 176.626 176.626 178.243 -1.617 RESID 740 (D): CA 54.173 54.173 56.836 -2.663 RESID 740 (D): CB 40.971 40.971 39.758 1.213 RESID 740 (D): H 8.248 8.248 7.838 0.410 RESID 741 (T): N 113.708 113.708 112.357 1.351 RESID 741 (T): HA 4.221 4.221 4.128 0.093 RESID 741 (T): C 174.851 174.851 175.396 -0.545 RESID 741 (T): CA 62.439 62.439 64.334 -1.895 RESID 741 (T): CB 69.255 69.255 68.272 0.983 RESID 741 (T): H 7.945 7.945 8.279 -0.334 RESID 742 (A): N 124.543 124.543 121.456 3.087 RESID 742 (A): HA 4.196 4.196 4.383 -0.187 RESID 742 (A): C 177.509 177.509 178.266 -0.757 RESID 742 (A): CA 52.953 52.953 53.885 -0.932 RESID 742 (A): CB 18.949 18.949 19.897 -0.948 RESID 742 (A): H 8.113 8.113 7.641 0.472 RESID 743 (N): N 116.039 116.039 115.215 0.824 RESID 743 (N): HA 4.599 4.599 4.860 -0.261 RESID 743 (N): C 174.330 174.330 175.945 -1.615 RESID 743 (N): CA 52.868 52.868 53.674 -0.806 RESID 743 (N): CB 38.995 38.995 40.909 -1.914 RESID 743 (N): H 8.055 8.055 7.959 0.096 RESID 744 (N): N 119.625 119.625 120.420 -0.795 RESID 744 (N): HA 4.608 4.608 5.006 -0.398 RESID 744 (N): CA 50.940 50.940 52.181 -1.241 RESID 744 (N): CB 38.798 38.798 39.075 -0.277 RESID 744 (N): H 8.015 8.015 8.066 -0.051 RESID 745 (P): HA 4.372 4.372 4.341 0.031 RESID 745 (P): C 177.196 177.196 176.852 0.344 RESID 745 (P): CA 63.583 63.583 64.766 -1.183 RESID 745 (P): CB 31.888 31.888 31.957 -0.069 RESID 749 (E): N 121.140 121.140 122.658 -1.518 RESID 749 (E): HA 4.206 4.206 4.038 0.168 RESID 749 (E): C 176.764 176.764 176.577 0.187 RESID 749 (E): CA 56.698 56.698 59.015 -2.317 RESID 749 (E): CB 29.784 29.784 30.059 -0.275 RESID 749 (E): H 8.215 8.215 8.924 -0.709 RESID 750 (A): N 124.506 124.506 120.101 4.405 RESID 750 (A): HA 4.276 4.276 4.465 -0.189 RESID 750 (A): C 178.054 178.054 177.814 0.240 RESID 750 (A): CA 53.011 53.011 51.846 1.165 RESID 750 (A): CB 19.021 19.021 17.725 1.296 RESID 750 (A): H 8.335 8.335 8.251 0.084 RESID 751 (T): N 111.925 111.925 114.979 -3.054 RESID 751 (T): HA 4.225 4.225 4.431 -0.206 RESID 751 (T): C 175.137 175.137 175.968 -0.831 RESID 751 (T): CA 62.508 62.508 64.888 -2.380 RESID 751 (T): CB 69.600 69.600 68.691 0.909 RESID 751 (T): H 8.007 8.007 7.969 0.038 RESID 752 (S): N 117.676 117.676 115.260 2.416 RESID 752 (S): HA 4.567 4.567 4.357 0.210 RESID 752 (S): C 174.881 174.881 175.757 -0.876 RESID 752 (S): CA 58.856 58.856 61.598 -2.742 RESID 752 (S): CB 63.705 63.705 63.044 0.661 RESID 752 (S): H 8.156 8.156 8.213 -0.057 RESID 753 (T): N 116.343 116.343 116.429 -0.086 RESID 753 (T): HA 4.126 4.126 4.038 0.088 RESID 753 (T): C 174.555 174.555 174.677 -0.122 RESID 753 (T): CA 62.889 62.889 64.054 -1.165 RESID 753 (T): CB 69.292 69.292 69.049 0.243 RESID 753 (T): H 8.042 8.042 8.007 0.035 RESID 754 (F): N 120.983 120.983 121.320 -0.337 RESID 754 (F): HA 4.567 4.567 4.878 -0.311 RESID 754 (F): C 175.956 175.956 175.418 0.538 RESID 754 (F): CA 58.289 58.289 56.669 1.620 RESID 754 (F): CB 39.222 39.222 39.633 -0.411 RESID 754 (F): H 8.163 8.163 8.219 -0.056 RESID 755 (T): N 114.474 114.474 119.304 -4.830 RESID 755 (T): HA 4.159 4.159 4.412 -0.253 RESID 755 (T): C 174.168 174.168 174.495 -0.327 RESID 755 (T): CA 62.446 62.446 64.411 -1.965 RESID 755 (T): CB 69.403 69.403 69.470 -0.067 RESID 755 (T): H 7.943 7.943 8.478 -0.535 RESID 756 (N): N 120.598 120.598 117.071 3.527 RESID 756 (N): HA 4.599 4.599 4.845 -0.246 RESID 756 (N): C 175.438 175.438 174.422 1.016 RESID 756 (N): CA 53.625 53.625 53.517 0.109 RESID 756 (N): CB 38.852 38.852 38.959 -0.107 RESID 756 (N): H 8.254 8.254 7.773 0.481 RESID 757 (I): N 119.988 119.988 117.999 1.989 RESID 757 (I): HA 4.133 4.133 4.609 -0.476 RESID 757 (I): C 176.180 176.180 175.791 0.389 RESID 757 (I): CA 61.607 61.607 61.711 -0.104 RESID 757 (I): CB 38.526 38.526 38.876 -0.350 RESID 757 (I): H 7.988 7.988 8.305 -0.317 RESID 761 (G): N 109.795 109.795 114.200 -4.405 RESID 761 (G): C 173.400 173.400 173.972 -0.572 RESID 761 (G): CA 45.241 45.241 45.214 0.028 RESID 761 (G): H 8.038 8.038 8.787 -0.749 N HA C CA CB H RESID 718 (L): 0.919 -0.097 -0.892 -0.396 0.359 -0.194 RESID 719 (I): -1.877 -0.059 -1.795 0.247 0.875 0.519 RESID 720 (T): -1.809 0.049 -1.083 -1.058 0.703 -0.661 RESID 721 (I): -2.154 0.337 -1.120 -2.865 0.497 0.011 RESID 722 (H): 0.491 0.355 -2.603 -2.151 -0.594 0.268 RESID 723 (D): -0.560 -0.032 -1.017 -2.768 0.174 0.269 RESID 724 (R): -0.578 0.203 -0.617 -3.102 2.358 -0.133 RESID 725 (K): ----- -0.037 -0.042 -0.950 0.272 ----- RESID 726 (E): ----- -0.198 0.024 0.367 -0.352 ----- RESID 727 (F): -0.656 -0.082 -0.962 -0.709 -0.671 -0.258 RESID 728 (A): -0.844 0.257 -0.720 -0.833 0.251 -0.001 RESID 729 (K): -0.642 0.122 -1.560 -1.602 -1.273 -0.167 RESID 730 (F): 2.029 0.138 -0.951 -1.605 -0.128 -0.448 RESID 731 (E): 0.897 0.149 -0.795 -1.357 0.417 0.660 RESID 732 (E): 0.894 0.017 -0.595 -0.846 0.026 -0.493 RESID 733 (E): 0.996 0.034 -0.546 -0.362 0.043 0.530 RESID 734 (R): -0.611 -0.228 0.126 0.415 1.840 0.383 RESID 735 (A): 0.725 -0.210 -0.720 -0.879 0.027 -0.695 RESID 736 (R): -1.725 -0.006 -1.386 -1.948 0.606 -0.440 RESID 737 (A): 2.171 -0.029 -1.005 -1.705 0.174 0.039 RESID 738 (K): 3.461 -0.180 0.033 -0.388 -1.635 -0.035 RESID 739 (W): 0.016 -0.393 -0.113 0.869 0.088 -0.072 RESID 740 (D): 0.088 -0.351 -1.617 -2.663 1.213 0.410 RESID 741 (T): 1.351 0.093 -0.545 -1.895 0.983 -0.334 RESID 742 (A): 3.087 -0.187 -0.757 -0.932 -0.948 0.472 RESID 743 (N): 0.824 -0.261 -1.615 -0.806 -1.914 0.096 RESID 744 (N): -0.795 -0.398 ----- -1.241 -0.277 -0.051 RESID 745 (P): ----- 0.031 0.344 -1.183 -0.069 ----- RESID 749 (E): -1.518 0.168 0.187 -2.317 -0.275 -0.709 RESID 750 (A): 4.405 -0.189 0.240 1.165 1.296 0.084 RESID 751 (T): -3.054 -0.206 -0.831 -2.380 0.909 0.038 RESID 752 (S): 2.416 0.210 -0.876 -2.742 0.661 -0.057 RESID 753 (T): -0.086 0.088 -0.122 -1.165 0.243 0.035 RESID 754 (F): -0.337 -0.311 0.538 1.620 -0.411 -0.056 RESID 755 (T): -4.830 -0.253 -0.327 -1.965 -0.067 -0.535 RESID 756 (N): 3.527 -0.246 1.016 0.109 -0.107 0.481 RESID 757 (I): 1.989 -0.476 0.389 -0.104 -0.350 -0.317 RESID 761 (G): -4.405 ----- -0.572 0.028 ----- -0.749 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 36 Average Difference: -0.059 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 40 Average Difference: 0.071 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 38 Average Difference: 0.606 +/- 0.734 ppm DATA CS_STAT_INFO CA RMS: 1.546 ppm Count: 39 Average Difference: 1.039 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 38 Average Difference: -0.139 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 36 Average Difference: 0.065 +/- 0.382 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 121.709 -1.609 RESID 717 (L): HA 4.130 4.130 4.280 -0.150 RESID 717 (L): C 177.505 177.505 177.590 -0.085 RESID 717 (L): CA 56.674 56.674 57.107 -0.433 RESID 717 (L): CB 41.853 41.853 41.489 0.364 RESID 717 (L): H 7.866 7.866 8.099 -0.233 RESID 718 (L): N 118.481 118.481 117.740 0.741 RESID 718 (L): HA 4.057 4.057 4.145 -0.088 RESID 718 (L): C 177.643 177.643 178.410 -0.767 RESID 718 (L): CA 56.943 56.943 57.362 -0.419 RESID 718 (L): CB 41.735 41.735 41.363 0.372 RESID 718 (L): H 7.746 7.746 7.935 -0.189 RESID 719 (I): N 116.207 116.207 117.410 -1.203 RESID 719 (I): HA 3.911 3.911 4.012 -0.101 RESID 719 (I): C 176.774 176.774 178.641 -1.867 RESID 719 (I): CA 62.960 62.960 62.772 0.188 RESID 719 (I): CB 38.219 38.219 37.241 0.978 RESID 719 (I): H 7.724 7.724 7.189 0.535 RESID 720 (T): N 114.581 114.581 116.597 -2.016 RESID 720 (T): HA 4.161 4.161 4.162 -0.001 RESID 720 (T): C 175.458 175.458 176.507 -1.049 RESID 720 (T): CA 64.390 64.390 65.564 -1.174 RESID 720 (T): CB 69.052 69.052 68.100 0.952 RESID 720 (T): H 7.802 7.802 8.504 -0.702 RESID 721 (I): N 119.805 119.805 121.907 -2.102 RESID 721 (I): HA 3.909 3.909 3.604 0.305 RESID 721 (I): C 176.102 176.102 177.005 -0.903 RESID 721 (I): CA 63.025 63.025 65.369 -2.344 RESID 721 (I): CB 38.104 38.104 37.416 0.688 RESID 721 (I): H 7.751 7.751 7.705 0.046 RESID 722 (H): N 118.760 118.760 118.497 0.263 RESID 722 (H): HA 4.615 4.615 4.226 0.389 RESID 722 (H): C 174.538 174.538 177.043 -2.505 RESID 722 (H): CA 57.344 57.344 59.901 -2.557 RESID 722 (H): CB 29.375 29.375 30.015 -0.640 RESID 722 (H): H 8.097 8.097 7.921 0.176 RESID 723 (D): N 117.884 117.884 118.689 -0.805 RESID 723 (D): HA 4.594 4.594 4.682 -0.088 RESID 723 (D): C 176.829 176.829 177.639 -0.810 RESID 723 (D): CA 54.176 54.176 56.905 -2.729 RESID 723 (D): CB 41.500 41.500 41.212 0.288 RESID 723 (D): H 7.969 7.969 7.822 0.147 RESID 724 (R): N 121.014 121.014 121.016 -0.002 RESID 724 (R): HA 4.204 4.204 3.942 0.262 RESID 724 (R): C 177.662 177.662 178.054 -0.392 RESID 724 (R): CA 56.819 56.819 59.382 -2.563 RESID 724 (R): CB 32.703 32.703 30.282 2.421 RESID 724 (R): H 8.216 8.216 8.414 -0.198 RESID 725 (K): HA 4.135 4.135 4.128 0.007 RESID 725 (K): C 178.127 178.127 178.076 0.051 RESID 725 (K): CA 57.747 57.747 58.170 -0.423 RESID 725 (K): CB 32.190 32.190 31.938 0.252 RESID 726 (E): HA 4.096 4.096 4.249 -0.153 RESID 726 (E): C 177.791 177.791 177.936 -0.145 RESID 726 (E): CA 58.406 58.406 58.172 0.234 RESID 726 (E): CB 29.340 29.340 29.960 -0.620 RESID 727 (F): N 118.859 118.859 119.878 -1.019 RESID 727 (F): HA 4.378 4.378 4.728 -0.350 RESID 727 (F): C 176.439 176.439 177.689 -1.250 RESID 727 (F): CA 59.332 59.332 60.367 -1.035 RESID 727 (F): CB 39.160 39.160 39.768 -0.608 RESID 727 (F): H 7.922 7.922 8.384 -0.462 RESID 728 (A): N 122.111 122.111 122.350 -0.239 RESID 728 (A): HA 4.158 4.158 3.812 0.346 RESID 728 (A): C 178.542 178.542 178.961 -0.419 RESID 728 (A): CA 54.083 54.083 54.832 -0.749 RESID 728 (A): CB 18.409 18.409 17.839 0.570 RESID 728 (A): H 7.970 7.970 7.935 0.035 RESID 729 (K): N 117.588 117.588 118.826 -1.238 RESID 729 (K): HA 4.096 4.096 3.975 0.121 RESID 729 (K): C 177.664 177.664 178.395 -0.731 RESID 729 (K): CA 56.930 56.930 58.026 -1.096 RESID 729 (K): CB 30.515 30.515 31.635 -1.120 RESID 729 (K): H 7.792 7.792 7.780 0.012 RESID 730 (F): N 119.916 119.916 117.759 2.157 RESID 730 (F): HA 4.379 4.379 4.201 0.178 RESID 730 (F): C 176.732 176.732 178.411 -1.679 RESID 730 (F): CA 59.753 59.753 61.405 -1.652 RESID 730 (F): CB 39.010 39.010 39.045 -0.035 RESID 730 (F): H 7.874 7.874 7.912 -0.038 RESID 731 (E): N 119.398 119.398 118.575 0.823 RESID 731 (E): HA 4.065 4.065 3.928 0.137 RESID 731 (E): C 177.920 177.920 178.573 -0.653 RESID 731 (E): CA 57.825 57.825 59.176 -1.351 RESID 731 (E): CB 29.349 29.349 28.710 0.639 RESID 731 (E): H 8.178 8.178 7.698 0.480 RESID 732 (E): N 120.386 120.386 119.870 0.516 RESID 732 (E): HA 4.050 4.050 3.990 0.060 RESID 732 (E): C 178.097 178.097 179.076 -0.979 RESID 732 (E): CA 58.307 58.307 59.339 -1.032 RESID 732 (E): CB 29.388 29.388 29.303 0.085 RESID 732 (E): H 8.117 8.117 8.312 -0.195 RESID 733 (E): N 119.473 119.473 119.104 0.369 RESID 733 (E): HA 4.056 4.056 3.996 0.060 RESID 733 (E): C 177.228 177.228 178.909 -1.681 RESID 733 (E): CA 58.298 58.298 59.245 -0.947 RESID 733 (E): CB 29.447 29.447 29.353 0.094 RESID 733 (E): H 8.130 8.130 7.627 0.503 RESID 734 (R): N 118.929 118.929 119.304 -0.375 RESID 734 (R): HA 4.029 4.029 4.225 -0.196 RESID 734 (R): C 177.402 177.402 178.150 -0.748 RESID 734 (R): CA 58.400 58.400 58.089 0.311 RESID 734 (R): CB 32.170 32.170 29.702 2.468 RESID 734 (R): H 8.032 8.032 7.714 0.318 RESID 735 (A): N 121.514 121.514 122.046 -0.532 RESID 735 (A): HA 4.129 4.129 4.132 -0.003 RESID 735 (A): C 179.108 179.108 179.678 -0.570 RESID 735 (A): CA 53.559 53.559 55.021 -1.462 RESID 735 (A): CB 18.561 18.561 18.444 0.117 RESID 735 (A): H 7.853 7.853 8.552 -0.699 RESID 736 (R): N 117.944 117.944 119.103 -1.159 RESID 736 (R): HA 4.110 4.110 4.238 -0.128 RESID 736 (R): C 176.643 176.643 178.483 -1.840 RESID 736 (R): CA 56.737 56.737 58.542 -1.805 RESID 736 (R): CB 30.573 30.573 30.260 0.313 RESID 736 (R): H 7.850 7.850 8.536 -0.686 RESID 737 (A): N 122.381 122.381 121.646 0.735 RESID 737 (A): HA 4.151 4.151 4.184 -0.033 RESID 737 (A): C 177.640 177.640 178.785 -1.145 RESID 737 (A): CA 52.770 52.770 54.647 -1.877 RESID 737 (A): CB 18.747 18.747 18.773 -0.026 RESID 737 (A): H 7.776 7.776 7.828 -0.052 RESID 738 (K): N 118.327 118.327 113.997 4.330 RESID 738 (K): HA 4.159 4.159 4.395 -0.236 RESID 738 (K): C 176.483 176.483 175.580 0.903 RESID 738 (K): CA 56.468 56.468 56.035 0.433 RESID 738 (K): CB 32.526 32.526 34.137 -1.611 RESID 738 (K): H 7.838 7.838 7.737 0.101 RESID 739 (W): N 120.598 120.598 121.206 -0.608 RESID 739 (W): HA 4.601 4.601 5.019 -0.418 RESID 739 (W): C 175.904 175.904 175.846 0.058 RESID 739 (W): CA 56.947 56.947 55.947 1.000 RESID 739 (W): CB 29.521 29.521 29.303 0.218 RESID 739 (W): H 7.958 7.958 8.633 -0.675 RESID 740 (D): N 121.214 121.214 121.333 -0.119 RESID 740 (D): HA 4.151 4.151 4.308 -0.157 RESID 740 (D): C 176.626 176.626 177.464 -0.838 RESID 740 (D): CA 54.173 54.173 57.801 -3.628 RESID 740 (D): CB 40.971 40.971 40.093 0.878 RESID 740 (D): H 8.248 8.248 7.910 0.338 RESID 741 (T): N 113.708 113.708 113.673 0.035 RESID 741 (T): HA 4.221 4.221 4.116 0.105 RESID 741 (T): C 174.851 174.851 174.705 0.146 RESID 741 (T): CA 62.439 62.439 64.189 -1.750 RESID 741 (T): CB 69.255 69.255 68.255 1.000 RESID 741 (T): H 7.945 7.945 8.214 -0.269 RESID 742 (A): N 124.543 124.543 122.047 2.496 RESID 742 (A): HA 4.196 4.196 4.393 -0.197 RESID 742 (A): C 177.509 177.509 178.986 -1.477 RESID 742 (A): CA 52.953 52.953 53.915 -0.962 RESID 742 (A): CB 18.949 18.949 19.400 -0.451 RESID 742 (A): H 8.113 8.113 7.691 0.422 RESID 743 (N): N 116.039 116.039 115.304 0.735 RESID 743 (N): HA 4.599 4.599 4.859 -0.260 RESID 743 (N): C 174.330 174.330 175.975 -1.645 RESID 743 (N): CA 52.868 52.868 54.268 -1.400 RESID 743 (N): CB 38.995 38.995 40.872 -1.877 RESID 743 (N): H 8.055 8.055 7.989 0.066 RESID 744 (N): N 119.625 119.625 119.118 0.507 RESID 744 (N): HA 4.608 4.608 5.197 -0.589 RESID 744 (N): CA 50.940 50.940 51.141 -0.201 RESID 744 (N): CB 38.798 38.798 40.531 -1.733 RESID 744 (N): H 8.015 8.015 8.090 -0.075 RESID 745 (P): HA 4.372 4.372 4.361 0.011 RESID 745 (P): C 177.196 177.196 176.625 0.571 RESID 745 (P): CA 63.583 63.583 64.479 -0.896 RESID 745 (P): CB 31.888 31.888 32.241 -0.353 RESID 749 (E): N 121.140 121.140 120.577 0.563 RESID 749 (E): HA 4.206 4.206 4.165 0.041 RESID 749 (E): C 176.764 176.764 177.223 -0.459 RESID 749 (E): CA 56.698 56.698 58.920 -2.222 RESID 749 (E): CB 29.784 29.784 29.764 0.020 RESID 749 (E): H 8.215 8.215 9.004 -0.789 RESID 750 (A): N 124.506 124.506 120.852 3.654 RESID 750 (A): HA 4.276 4.276 4.291 -0.015 RESID 750 (A): C 178.054 178.054 178.829 -0.775 RESID 750 (A): CA 53.011 53.011 53.971 -0.960 RESID 750 (A): CB 19.021 19.021 18.067 0.954 RESID 750 (A): H 8.335 8.335 8.423 -0.088 RESID 751 (T): N 111.925 111.925 112.069 -0.144 RESID 751 (T): HA 4.225 4.225 4.595 -0.370 RESID 751 (T): C 175.137 175.137 175.666 -0.529 RESID 751 (T): CA 62.508 62.508 63.581 -1.073 RESID 751 (T): CB 69.600 69.600 68.875 0.725 RESID 751 (T): H 8.007 8.007 7.461 0.546 RESID 752 (S): N 117.676 117.676 118.215 -0.539 RESID 752 (S): HA 4.567 4.567 4.362 0.205 RESID 752 (S): C 174.881 174.881 175.995 -1.114 RESID 752 (S): CA 58.856 58.856 61.387 -2.531 RESID 752 (S): CB 63.705 63.705 63.501 0.204 RESID 752 (S): H 8.156 8.156 7.711 0.445 RESID 753 (T): N 116.343 116.343 114.932 1.411 RESID 753 (T): HA 4.126 4.126 4.352 -0.226 RESID 753 (T): C 174.555 174.555 174.078 0.477 RESID 753 (T): CA 62.889 62.889 62.363 0.526 RESID 753 (T): CB 69.292 69.292 69.537 -0.244 RESID 753 (T): H 8.042 8.042 8.013 0.029 RESID 754 (F): N 120.983 120.983 121.252 -0.269 RESID 754 (F): HA 4.567 4.567 4.368 0.199 RESID 754 (F): C 175.956 175.956 174.188 1.768 RESID 754 (F): CA 58.289 58.289 58.393 -0.104 RESID 754 (F): CB 39.222 39.222 37.332 1.890 RESID 754 (F): H 8.163 8.163 7.984 0.179 RESID 755 (T): N 114.474 114.474 117.755 -3.281 RESID 755 (T): HA 4.159 4.159 4.332 -0.173 RESID 755 (T): C 174.168 174.168 175.652 -1.484 RESID 755 (T): CA 62.446 62.446 61.980 0.466 RESID 755 (T): CB 69.403 69.403 70.040 -0.637 RESID 755 (T): H 7.943 7.943 8.473 -0.530 RESID 756 (N): N 120.598 120.598 122.721 -2.123 RESID 756 (N): HA 4.599 4.599 4.493 0.106 RESID 756 (N): C 175.438 175.438 176.074 -0.636 RESID 756 (N): CA 53.625 53.625 56.231 -2.606 RESID 756 (N): CB 38.852 38.852 37.619 1.233 RESID 756 (N): H 8.254 8.254 7.914 0.340 RESID 757 (I): N 119.988 119.988 112.767 7.221 RESID 757 (I): HA 4.133 4.133 4.509 -0.376 RESID 757 (I): C 176.180 176.180 175.449 0.731 RESID 757 (I): CA 61.607 61.607 60.600 1.007 RESID 757 (I): CB 38.526 38.526 37.121 1.405 RESID 757 (I): H 7.988 7.988 7.854 0.134 RESID 761 (G): N 109.795 109.795 110.020 -0.225 RESID 761 (G): C 173.400 173.400 174.805 -1.405 RESID 761 (G): CA 45.241 45.241 45.725 -0.484 RESID 761 (G): H 8.038 8.038 8.762 -0.724 N HA C CA CB H RESID 718 (L): 0.741 -0.088 -0.767 -0.419 0.372 -0.189 RESID 719 (I): -1.203 -0.101 -1.867 0.188 0.978 0.535 RESID 720 (T): -2.016 -0.001 -1.049 -1.174 0.952 -0.702 RESID 721 (I): -2.102 0.305 -0.903 -2.344 0.688 0.046 RESID 722 (H): 0.263 0.389 -2.505 -2.557 -0.640 0.176 RESID 723 (D): -0.805 -0.088 -0.810 -2.729 0.288 0.147 RESID 724 (R): -0.002 0.262 -0.392 -2.563 2.421 -0.198 RESID 725 (K): ----- 0.007 0.051 -0.423 0.252 ----- RESID 726 (E): ----- -0.153 -0.145 0.234 -0.620 ----- RESID 727 (F): -1.019 -0.350 -1.250 -1.035 -0.608 -0.462 RESID 728 (A): -0.239 0.346 -0.419 -0.749 0.570 0.035 RESID 729 (K): -1.238 0.121 -0.731 -1.096 -1.120 0.012 RESID 730 (F): 2.157 0.178 -1.679 -1.652 -0.035 -0.038 RESID 731 (E): 0.823 0.137 -0.653 -1.351 0.639 0.480 RESID 732 (E): 0.516 0.060 -0.979 -1.032 0.085 -0.195 RESID 733 (E): 0.369 0.060 -1.681 -0.947 0.094 0.503 RESID 734 (R): -0.375 -0.196 -0.748 0.311 2.468 0.318 RESID 735 (A): -0.532 -0.003 -0.570 -1.462 0.117 -0.699 RESID 736 (R): -1.159 -0.128 -1.840 -1.805 0.313 -0.686 RESID 737 (A): 0.735 -0.033 -1.145 -1.877 -0.026 -0.052 RESID 738 (K): 4.330 -0.236 0.903 0.433 -1.611 0.101 RESID 739 (W): -0.608 -0.418 0.058 1.000 0.218 -0.675 RESID 740 (D): -0.119 -0.157 -0.838 -3.628 0.878 0.338 RESID 741 (T): 0.035 0.105 0.146 -1.750 1.000 -0.269 RESID 742 (A): 2.496 -0.197 -1.477 -0.962 -0.451 0.422 RESID 743 (N): 0.735 -0.260 -1.645 -1.400 -1.877 0.066 RESID 744 (N): 0.507 -0.589 ----- -0.201 -1.733 -0.075 RESID 745 (P): ----- 0.011 0.571 -0.896 -0.353 ----- RESID 749 (E): 0.563 0.041 -0.459 -2.222 0.020 -0.789 RESID 750 (A): 3.654 -0.015 -0.775 -0.960 0.954 -0.088 RESID 751 (T): -0.144 -0.370 -0.529 -1.073 0.725 0.546 RESID 752 (S): -0.539 0.205 -1.114 -2.531 0.204 0.445 RESID 753 (T): 1.411 -0.226 0.477 0.526 -0.244 0.029 RESID 754 (F): -0.269 0.199 1.768 -0.104 1.890 0.179 RESID 755 (T): -3.281 -0.173 -1.484 0.466 -0.637 -0.530 RESID 756 (N): -2.123 0.106 -0.636 -2.606 1.233 0.340 RESID 757 (I): 7.221 -0.376 0.731 1.007 1.405 0.134 RESID 761 (G): -0.225 ----- -1.405 -0.484 ----- -0.724 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 36 Average Difference: -0.193 +/- 1.948 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 40 Average Difference: 0.039 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 38 Average Difference: 0.681 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 39 Average Difference: 1.033 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 38 Average Difference: -0.241 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 36 Average Difference: 0.049 +/- 0.401 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 121.952 -1.852 RESID 717 (L): HA 4.130 4.130 4.407 -0.277 RESID 717 (L): C 177.505 177.505 176.922 0.583 RESID 717 (L): CA 56.674 56.674 57.050 -0.376 RESID 717 (L): CB 41.853 41.853 41.927 -0.074 RESID 717 (L): H 7.866 7.866 7.935 -0.069 RESID 718 (L): N 118.481 118.481 118.929 -0.448 RESID 718 (L): HA 4.057 4.057 4.130 -0.073 RESID 718 (L): C 177.643 177.643 179.234 -1.591 RESID 718 (L): CA 56.943 56.943 57.783 -0.840 RESID 718 (L): CB 41.735 41.735 40.279 1.456 RESID 718 (L): H 7.746 7.746 8.070 -0.324 RESID 719 (I): N 116.207 116.207 116.012 0.195 RESID 719 (I): HA 3.911 3.911 4.088 -0.177 RESID 719 (I): C 176.774 176.774 178.939 -2.165 RESID 719 (I): CA 62.960 62.960 63.230 -0.270 RESID 719 (I): CB 38.219 38.219 36.866 1.353 RESID 719 (I): H 7.724 7.724 7.766 -0.042 RESID 720 (T): N 114.581 114.581 116.486 -1.905 RESID 720 (T): HA 4.161 4.161 4.183 -0.022 RESID 720 (T): C 175.458 175.458 176.185 -0.727 RESID 720 (T): CA 64.390 64.390 65.543 -1.153 RESID 720 (T): CB 69.052 69.052 68.481 0.571 RESID 720 (T): H 7.802 7.802 7.712 0.090 RESID 721 (I): N 119.805 119.805 120.759 -0.954 RESID 721 (I): HA 3.909 3.909 3.548 0.361 RESID 721 (I): C 176.102 176.102 176.994 -0.892 RESID 721 (I): CA 63.025 63.025 65.252 -2.227 RESID 721 (I): CB 38.104 38.104 37.660 0.444 RESID 721 (I): H 7.751 7.751 7.706 0.045 RESID 722 (H): N 118.760 118.760 117.012 1.748 RESID 722 (H): HA 4.615 4.615 4.379 0.236 RESID 722 (H): C 174.538 174.538 176.163 -1.625 RESID 722 (H): CA 57.344 57.344 58.656 -1.312 RESID 722 (H): CB 29.375 29.375 30.368 -0.993 RESID 722 (H): H 8.097 8.097 7.694 0.403 RESID 723 (D): N 117.884 117.884 117.558 0.326 RESID 723 (D): HA 4.594 4.594 4.876 -0.282 RESID 723 (D): C 176.829 176.829 177.298 -0.469 RESID 723 (D): CA 54.176 54.176 54.605 -0.429 RESID 723 (D): CB 41.500 41.500 42.317 -0.817 RESID 723 (D): H 7.969 7.969 7.849 0.120 RESID 724 (R): N 121.014 121.014 120.425 0.589 RESID 724 (R): HA 4.204 4.204 3.989 0.215 RESID 724 (R): C 177.662 177.662 177.571 0.091 RESID 724 (R): CA 56.819 56.819 59.217 -2.398 RESID 724 (R): CB 32.703 32.703 29.572 3.131 RESID 724 (R): H 8.216 8.216 7.856 0.360 RESID 725 (K): HA 4.135 4.135 4.105 0.030 RESID 725 (K): C 178.127 178.127 177.632 0.495 RESID 725 (K): CA 57.747 57.747 58.271 -0.524 RESID 725 (K): CB 32.190 32.190 31.551 0.639 RESID 726 (E): HA 4.096 4.096 4.118 -0.022 RESID 726 (E): C 177.791 177.791 177.767 0.024 RESID 726 (E): CA 58.406 58.406 57.149 1.257 RESID 726 (E): CB 29.340 29.340 29.617 -0.277 RESID 727 (F): N 118.859 118.859 120.603 -1.744 RESID 727 (F): HA 4.378 4.378 4.423 -0.045 RESID 727 (F): C 176.439 176.439 176.723 -0.284 RESID 727 (F): CA 59.332 59.332 59.806 -0.474 RESID 727 (F): CB 39.160 39.160 39.570 -0.410 RESID 727 (F): H 7.922 7.922 8.048 -0.126 RESID 728 (A): N 122.111 122.111 121.250 0.861 RESID 728 (A): HA 4.158 4.158 3.877 0.281 RESID 728 (A): C 178.542 178.542 179.073 -0.531 RESID 728 (A): CA 54.083 54.083 54.544 -0.461 RESID 728 (A): CB 18.409 18.409 17.957 0.452 RESID 728 (A): H 7.970 7.970 8.496 -0.526 RESID 729 (K): N 117.588 117.588 118.519 -0.931 RESID 729 (K): HA 4.096 4.096 3.976 0.120 RESID 729 (K): C 177.664 177.664 178.704 -1.040 RESID 729 (K): CA 56.930 56.930 58.466 -1.536 RESID 729 (K): CB 30.515 30.515 31.979 -1.464 RESID 729 (K): H 7.792 7.792 7.777 0.015 RESID 730 (F): N 119.916 119.916 117.655 2.261 RESID 730 (F): HA 4.379 4.379 4.351 0.028 RESID 730 (F): C 176.732 176.732 178.350 -1.618 RESID 730 (F): CA 59.753 59.753 59.013 0.740 RESID 730 (F): CB 39.010 39.010 38.803 0.207 RESID 730 (F): H 7.874 7.874 7.430 0.444 RESID 731 (E): N 119.398 119.398 119.381 0.017 RESID 731 (E): HA 4.065 4.065 3.888 0.177 RESID 731 (E): C 177.920 177.920 178.620 -0.700 RESID 731 (E): CA 57.825 57.825 59.450 -1.625 RESID 731 (E): CB 29.349 29.349 28.655 0.694 RESID 731 (E): H 8.178 8.178 7.800 0.378 RESID 732 (E): N 120.386 120.386 119.861 0.525 RESID 732 (E): HA 4.050 4.050 3.904 0.146 RESID 732 (E): C 178.097 178.097 179.159 -1.062 RESID 732 (E): CA 58.307 58.307 59.346 -1.039 RESID 732 (E): CB 29.388 29.388 29.416 -0.028 RESID 732 (E): H 8.117 8.117 8.460 -0.343 RESID 733 (E): N 119.473 119.473 118.970 0.503 RESID 733 (E): HA 4.056 4.056 4.060 -0.004 RESID 733 (E): C 177.228 177.228 178.662 -1.434 RESID 733 (E): CA 58.298 58.298 59.283 -0.985 RESID 733 (E): CB 29.447 29.447 29.405 0.042 RESID 733 (E): H 8.130 8.130 7.752 0.378 RESID 734 (R): N 118.929 118.929 119.440 -0.511 RESID 734 (R): HA 4.029 4.029 4.228 -0.199 RESID 734 (R): C 177.402 177.402 177.778 -0.376 RESID 734 (R): CA 58.400 58.400 58.275 0.125 RESID 734 (R): CB 32.170 32.170 29.997 2.173 RESID 734 (R): H 8.032 8.032 7.676 0.356 RESID 735 (A): N 121.514 121.514 120.851 0.663 RESID 735 (A): HA 4.129 4.129 4.285 -0.156 RESID 735 (A): C 179.108 179.108 179.227 -0.119 RESID 735 (A): CA 53.559 53.559 54.544 -0.985 RESID 735 (A): CB 18.561 18.561 18.816 -0.255 RESID 735 (A): H 7.853 7.853 8.559 -0.706 RESID 736 (R): N 117.944 117.944 119.150 -1.206 RESID 736 (R): HA 4.110 4.110 4.120 -0.010 RESID 736 (R): C 176.643 176.643 178.097 -1.454 RESID 736 (R): CA 56.737 56.737 58.429 -1.692 RESID 736 (R): CB 30.573 30.573 30.187 0.386 RESID 736 (R): H 7.850 7.850 8.074 -0.224 RESID 737 (A): N 122.381 122.381 120.934 1.447 RESID 737 (A): HA 4.151 4.151 4.207 -0.056 RESID 737 (A): C 177.640 177.640 178.498 -0.858 RESID 737 (A): CA 52.770 52.770 54.411 -1.641 RESID 737 (A): CB 18.747 18.747 18.683 0.063 RESID 737 (A): H 7.776 7.776 7.978 -0.202 RESID 738 (K): N 118.327 118.327 114.684 3.643 RESID 738 (K): HA 4.159 4.159 4.385 -0.226 RESID 738 (K): C 176.483 176.483 176.638 -0.155 RESID 738 (K): CA 56.468 56.468 57.222 -0.754 RESID 738 (K): CB 32.526 32.526 34.948 -2.422 RESID 738 (K): H 7.838 7.838 7.760 0.078 RESID 739 (W): N 120.598 120.598 121.496 -0.898 RESID 739 (W): HA 4.601 4.601 4.996 -0.395 RESID 739 (W): C 175.904 175.904 175.419 0.485 RESID 739 (W): CA 56.947 56.947 55.871 1.076 RESID 739 (W): CB 29.521 29.521 29.160 0.361 RESID 739 (W): H 7.958 7.958 8.760 -0.802 RESID 740 (D): N 121.214 121.214 121.040 0.174 RESID 740 (D): HA 4.151 4.151 4.379 -0.228 RESID 740 (D): C 176.626 176.626 177.404 -0.778 RESID 740 (D): CA 54.173 54.173 57.156 -2.983 RESID 740 (D): CB 40.971 40.971 40.376 0.595 RESID 740 (D): H 8.248 8.248 8.335 -0.087 RESID 741 (T): N 113.708 113.708 114.913 -1.205 RESID 741 (T): HA 4.221 4.221 4.068 0.153 RESID 741 (T): C 174.851 174.851 174.965 -0.114 RESID 741 (T): CA 62.439 62.439 66.003 -3.564 RESID 741 (T): CB 69.255 69.255 68.754 0.501 RESID 741 (T): H 7.945 7.945 8.376 -0.431 RESID 742 (A): N 124.543 124.543 121.162 3.381 RESID 742 (A): HA 4.196 4.196 4.363 -0.167 RESID 742 (A): C 177.509 177.509 178.644 -1.135 RESID 742 (A): CA 52.953 52.953 53.790 -0.837 RESID 742 (A): CB 18.949 18.949 19.700 -0.751 RESID 742 (A): H 8.113 8.113 7.775 0.338 RESID 743 (N): N 116.039 116.039 114.458 1.581 RESID 743 (N): HA 4.599 4.599 4.732 -0.133 RESID 743 (N): C 174.330 174.330 174.930 -0.600 RESID 743 (N): CA 52.868 52.868 54.754 -1.886 RESID 743 (N): CB 38.995 38.995 40.404 -1.409 RESID 743 (N): H 8.055 8.055 8.058 -0.003 RESID 744 (N): N 119.625 119.625 119.350 0.275 RESID 744 (N): HA 4.608 4.608 5.019 -0.411 RESID 744 (N): CA 50.940 50.940 51.532 -0.592 RESID 744 (N): CB 38.798 38.798 39.507 -0.709 RESID 744 (N): H 8.015 8.015 7.609 0.406 RESID 745 (P): HA 4.372 4.372 4.345 0.027 RESID 745 (P): C 177.196 177.196 176.958 0.238 RESID 745 (P): CA 63.583 63.583 64.386 -0.803 RESID 745 (P): CB 31.888 31.888 32.278 -0.390 RESID 749 (E): N 121.140 121.140 119.574 1.566 RESID 749 (E): HA 4.206 4.206 4.119 0.087 RESID 749 (E): C 176.764 176.764 176.435 0.329 RESID 749 (E): CA 56.698 56.698 58.384 -1.686 RESID 749 (E): CB 29.784 29.784 30.012 -0.228 RESID 749 (E): H 8.215 8.215 8.681 -0.466 RESID 750 (A): N 124.506 124.506 121.774 2.732 RESID 750 (A): HA 4.276 4.276 4.683 -0.407 RESID 750 (A): C 178.054 178.054 176.648 1.406 RESID 750 (A): CA 53.011 53.011 50.868 2.143 RESID 750 (A): CB 19.021 19.021 18.633 0.389 RESID 750 (A): H 8.335 8.335 7.690 0.645 RESID 751 (T): N 111.925 111.925 115.402 -3.477 RESID 751 (T): HA 4.225 4.225 3.869 0.356 RESID 751 (T): C 175.137 175.137 176.231 -1.094 RESID 751 (T): CA 62.508 62.508 66.180 -3.672 RESID 751 (T): CB 69.600 69.600 68.430 1.170 RESID 751 (T): H 8.007 8.007 7.877 0.130 RESID 752 (S): N 117.676 117.676 113.871 3.805 RESID 752 (S): HA 4.567 4.567 4.227 0.340 RESID 752 (S): C 174.881 174.881 175.913 -1.032 RESID 752 (S): CA 58.856 58.856 60.708 -1.852 RESID 752 (S): CB 63.705 63.705 62.722 0.983 RESID 752 (S): H 8.156 8.156 8.368 -0.212 RESID 753 (T): N 116.343 116.343 115.930 0.413 RESID 753 (T): HA 4.126 4.126 4.342 -0.216 RESID 753 (T): C 174.555 174.555 174.225 0.330 RESID 753 (T): CA 62.889 62.889 63.483 -0.594 RESID 753 (T): CB 69.292 69.292 69.998 -0.706 RESID 753 (T): H 8.042 8.042 7.548 0.494 RESID 754 (F): N 120.983 120.983 117.062 3.921 RESID 754 (F): HA 4.567 4.567 4.930 -0.363 RESID 754 (F): C 175.956 175.956 173.941 2.015 RESID 754 (F): CA 58.289 58.289 56.592 1.698 RESID 754 (F): CB 39.222 39.222 40.015 -0.793 RESID 754 (F): H 8.163 8.163 7.983 0.180 RESID 755 (T): N 114.474 114.474 119.183 -4.709 RESID 755 (T): HA 4.159 4.159 4.181 -0.022 RESID 755 (T): C 174.168 174.168 173.483 0.685 RESID 755 (T): CA 62.446 62.446 64.054 -1.608 RESID 755 (T): CB 69.403 69.403 69.638 -0.235 RESID 755 (T): H 7.943 7.943 8.373 -0.430 RESID 756 (N): N 120.598 120.598 116.872 3.726 RESID 756 (N): HA 4.599 4.599 4.955 -0.356 RESID 756 (N): C 175.438 175.438 174.859 0.579 RESID 756 (N): CA 53.625 53.625 53.505 0.120 RESID 756 (N): CB 38.852 38.852 39.331 -0.479 RESID 756 (N): H 8.254 8.254 8.065 0.189 RESID 757 (I): N 119.988 119.988 124.363 -4.375 RESID 757 (I): HA 4.133 4.133 4.261 -0.128 RESID 757 (I): C 176.180 176.180 176.849 -0.669 RESID 757 (I): CA 61.607 61.607 62.303 -0.696 RESID 757 (I): CB 38.526 38.526 38.267 0.259 RESID 757 (I): H 7.988 7.988 8.569 -0.581 RESID 761 (G): N 109.795 109.795 110.557 -0.762 RESID 761 (G): C 173.400 173.400 173.775 -0.375 RESID 761 (G): CA 45.241 45.241 45.173 0.068 RESID 761 (G): H 8.038 8.038 8.776 -0.738 N HA C CA CB H RESID 718 (L): -0.448 -0.073 -1.591 -0.840 1.456 -0.324 RESID 719 (I): 0.195 -0.177 -2.165 -0.270 1.353 -0.042 RESID 720 (T): -1.905 -0.022 -0.727 -1.153 0.571 0.090 RESID 721 (I): -0.954 0.361 -0.892 -2.227 0.444 0.045 RESID 722 (H): 1.748 0.236 -1.625 -1.312 -0.993 0.403 RESID 723 (D): 0.326 -0.282 -0.469 -0.429 -0.817 0.120 RESID 724 (R): 0.589 0.215 0.091 -2.398 3.131 0.360 RESID 725 (K): ----- 0.030 0.495 -0.524 0.639 ----- RESID 726 (E): ----- -0.022 0.024 1.257 -0.277 ----- RESID 727 (F): -1.744 -0.045 -0.284 -0.474 -0.410 -0.126 RESID 728 (A): 0.861 0.281 -0.531 -0.461 0.452 -0.526 RESID 729 (K): -0.931 0.120 -1.040 -1.536 -1.464 0.015 RESID 730 (F): 2.261 0.028 -1.618 0.740 0.207 0.444 RESID 731 (E): 0.017 0.177 -0.700 -1.625 0.694 0.378 RESID 732 (E): 0.525 0.146 -1.062 -1.039 -0.028 -0.343 RESID 733 (E): 0.503 -0.004 -1.434 -0.985 0.042 0.378 RESID 734 (R): -0.511 -0.199 -0.376 0.125 2.173 0.356 RESID 735 (A): 0.663 -0.156 -0.119 -0.985 -0.255 -0.706 RESID 736 (R): -1.206 -0.010 -1.454 -1.692 0.386 -0.224 RESID 737 (A): 1.447 -0.056 -0.858 -1.641 0.063 -0.202 RESID 738 (K): 3.643 -0.226 -0.155 -0.754 -2.422 0.078 RESID 739 (W): -0.898 -0.395 0.485 1.076 0.361 -0.802 RESID 740 (D): 0.174 -0.228 -0.778 -2.983 0.595 -0.087 RESID 741 (T): -1.205 0.153 -0.114 -3.564 0.501 -0.431 RESID 742 (A): 3.381 -0.167 -1.135 -0.837 -0.751 0.338 RESID 743 (N): 1.581 -0.133 -0.600 -1.886 -1.409 -0.003 RESID 744 (N): 0.275 -0.411 ----- -0.592 -0.709 0.406 RESID 745 (P): ----- 0.027 0.238 -0.803 -0.390 ----- RESID 749 (E): 1.566 0.087 0.329 -1.686 -0.228 -0.466 RESID 750 (A): 2.732 -0.407 1.406 2.143 0.389 0.645 RESID 751 (T): -3.477 0.356 -1.094 -3.672 1.170 0.130 RESID 752 (S): 3.805 0.340 -1.032 -1.852 0.983 -0.212 RESID 753 (T): 0.413 -0.216 0.330 -0.594 -0.706 0.494 RESID 754 (F): 3.921 -0.363 2.015 1.698 -0.793 0.180 RESID 755 (T): -4.709 -0.022 0.685 -1.608 -0.235 -0.430 RESID 756 (N): 3.726 -0.356 0.579 0.120 -0.479 0.189 RESID 757 (I): -4.375 -0.128 -0.669 -0.696 0.259 -0.581 RESID 761 (G): -0.762 ----- -0.375 0.068 ----- -0.738 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 36 Average Difference: -0.260 +/- 2.146 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 40 Average Difference: 0.062 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 38 Average Difference: 0.411 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 39 Average Difference: 0.879 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 38 Average Difference: -0.090 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 36 Average Difference: 0.035 +/- 0.385 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.403 -2.303 RESID 717 (L): HA 4.130 4.130 4.358 -0.228 RESID 717 (L): C 177.505 177.505 177.753 -0.248 RESID 717 (L): CA 56.674 56.674 57.160 -0.486 RESID 717 (L): CB 41.853 41.853 41.463 0.390 RESID 717 (L): H 7.866 7.866 7.978 -0.112 RESID 718 (L): N 118.481 118.481 118.889 -0.408 RESID 718 (L): HA 4.057 4.057 4.114 -0.057 RESID 718 (L): C 177.643 177.643 179.123 -1.480 RESID 718 (L): CA 56.943 56.943 58.156 -1.213 RESID 718 (L): CB 41.735 41.735 40.894 0.841 RESID 718 (L): H 7.746 7.746 7.921 -0.175 RESID 719 (I): N 116.207 116.207 116.769 -0.562 RESID 719 (I): HA 3.911 3.911 3.865 0.046 RESID 719 (I): C 176.774 176.774 178.784 -2.010 RESID 719 (I): CA 62.960 62.960 63.120 -0.160 RESID 719 (I): CB 38.219 38.219 37.021 1.198 RESID 719 (I): H 7.724 7.724 7.708 0.016 RESID 720 (T): N 114.581 114.581 116.747 -2.166 RESID 720 (T): HA 4.161 4.161 4.073 0.088 RESID 720 (T): C 175.458 175.458 176.476 -1.018 RESID 720 (T): CA 64.390 64.390 66.104 -1.714 RESID 720 (T): CB 69.052 69.052 68.742 0.310 RESID 720 (T): H 7.802 7.802 8.244 -0.442 RESID 721 (I): N 119.805 119.805 120.064 -0.259 RESID 721 (I): HA 3.909 3.909 3.770 0.139 RESID 721 (I): C 176.102 176.102 177.571 -1.469 RESID 721 (I): CA 63.025 63.025 63.821 -0.796 RESID 721 (I): CB 38.104 38.104 36.767 1.337 RESID 721 (I): H 7.751 7.751 7.756 -0.005 RESID 722 (H): N 118.760 118.760 116.897 1.863 RESID 722 (H): HA 4.615 4.615 4.423 0.192 RESID 722 (H): C 174.538 174.538 176.993 -2.455 RESID 722 (H): CA 57.344 57.344 59.122 -1.778 RESID 722 (H): CB 29.375 29.375 30.151 -0.776 RESID 722 (H): H 8.097 8.097 7.948 0.149 RESID 723 (D): N 117.884 117.884 117.582 0.302 RESID 723 (D): HA 4.594 4.594 4.919 -0.325 RESID 723 (D): C 176.829 176.829 177.012 -0.183 RESID 723 (D): CA 54.176 54.176 55.098 -0.922 RESID 723 (D): CB 41.500 41.500 41.420 0.080 RESID 723 (D): H 7.969 7.969 7.671 0.298 RESID 724 (R): N 121.014 121.014 119.503 1.511 RESID 724 (R): HA 4.204 4.204 3.995 0.209 RESID 724 (R): C 177.662 177.662 177.587 0.075 RESID 724 (R): CA 56.819 56.819 59.621 -2.802 RESID 724 (R): CB 32.703 32.703 29.675 3.028 RESID 724 (R): H 8.216 8.216 7.959 0.257 RESID 725 (K): HA 4.135 4.135 4.119 0.016 RESID 725 (K): C 178.127 178.127 177.894 0.233 RESID 725 (K): CA 57.747 57.747 58.311 -0.564 RESID 725 (K): CB 32.190 32.190 31.936 0.254 RESID 726 (E): HA 4.096 4.096 4.359 -0.263 RESID 726 (E): C 177.791 177.791 178.493 -0.702 RESID 726 (E): CA 58.406 58.406 58.244 0.162 RESID 726 (E): CB 29.340 29.340 30.264 -0.924 RESID 727 (F): N 118.859 118.859 119.971 -1.112 RESID 727 (F): HA 4.378 4.378 4.760 -0.382 RESID 727 (F): C 176.439 176.439 177.692 -1.253 RESID 727 (F): CA 59.332 59.332 60.101 -0.769 RESID 727 (F): CB 39.160 39.160 39.577 -0.417 RESID 727 (F): H 7.922 7.922 8.553 -0.631 RESID 728 (A): N 122.111 122.111 122.562 -0.451 RESID 728 (A): HA 4.158 4.158 3.558 0.600 RESID 728 (A): C 178.542 178.542 178.971 -0.429 RESID 728 (A): CA 54.083 54.083 55.057 -0.974 RESID 728 (A): CB 18.409 18.409 17.817 0.592 RESID 728 (A): H 7.970 7.970 7.779 0.191 RESID 729 (K): N 117.588 117.588 118.682 -1.094 RESID 729 (K): HA 4.096 4.096 4.139 -0.043 RESID 729 (K): C 177.664 177.664 178.723 -1.059 RESID 729 (K): CA 56.930 56.930 57.979 -1.049 RESID 729 (K): CB 30.515 30.515 31.647 -1.132 RESID 729 (K): H 7.792 7.792 7.735 0.057 RESID 730 (F): N 119.916 119.916 117.860 2.056 RESID 730 (F): HA 4.379 4.379 4.173 0.206 RESID 730 (F): C 176.732 176.732 178.240 -1.508 RESID 730 (F): CA 59.753 59.753 61.890 -2.137 RESID 730 (F): CB 39.010 39.010 38.733 0.277 RESID 730 (F): H 7.874 7.874 7.766 0.108 RESID 731 (E): N 119.398 119.398 119.067 0.331 RESID 731 (E): HA 4.065 4.065 3.996 0.069 RESID 731 (E): C 177.920 177.920 178.687 -0.767 RESID 731 (E): CA 57.825 57.825 59.206 -1.381 RESID 731 (E): CB 29.349 29.349 28.604 0.745 RESID 731 (E): H 8.178 8.178 8.270 -0.092 RESID 732 (E): N 120.386 120.386 119.883 0.503 RESID 732 (E): HA 4.050 4.050 3.947 0.103 RESID 732 (E): C 178.097 178.097 178.944 -0.847 RESID 732 (E): CA 58.307 58.307 59.350 -1.044 RESID 732 (E): CB 29.388 29.388 29.390 -0.002 RESID 732 (E): H 8.117 8.117 8.471 -0.354 RESID 733 (E): N 119.473 119.473 119.238 0.235 RESID 733 (E): HA 4.056 4.056 4.017 0.039 RESID 733 (E): C 177.228 177.228 178.907 -1.679 RESID 733 (E): CA 58.298 58.298 59.378 -1.080 RESID 733 (E): CB 29.447 29.447 29.305 0.142 RESID 733 (E): H 8.130 8.130 7.617 0.513 RESID 734 (R): N 118.929 118.929 118.020 0.909 RESID 734 (R): HA 4.029 4.029 4.249 -0.220 RESID 734 (R): C 177.402 177.402 178.517 -1.115 RESID 734 (R): CA 58.400 58.400 57.619 0.781 RESID 734 (R): CB 32.170 32.170 29.633 2.537 RESID 734 (R): H 8.032 8.032 7.810 0.222 RESID 735 (A): N 121.514 121.514 122.215 -0.701 RESID 735 (A): HA 4.129 4.129 4.173 -0.044 RESID 735 (A): C 179.108 179.108 179.659 -0.551 RESID 735 (A): CA 53.559 53.559 54.945 -1.386 RESID 735 (A): CB 18.561 18.561 18.521 0.040 RESID 735 (A): H 7.853 7.853 8.400 -0.547 RESID 736 (R): N 117.944 117.944 118.518 -0.574 RESID 736 (R): HA 4.110 4.110 4.136 -0.026 RESID 736 (R): C 176.643 176.643 177.603 -0.960 RESID 736 (R): CA 56.737 56.737 57.750 -1.013 RESID 736 (R): CB 30.573 30.573 30.473 0.100 RESID 736 (R): H 7.850 7.850 8.562 -0.712 RESID 737 (A): N 122.381 122.381 120.155 2.226 RESID 737 (A): HA 4.151 4.151 4.160 -0.009 RESID 737 (A): C 177.640 177.640 178.129 -0.489 RESID 737 (A): CA 52.770 52.770 54.064 -1.294 RESID 737 (A): CB 18.747 18.747 18.819 -0.072 RESID 737 (A): H 7.776 7.776 7.622 0.154 RESID 738 (K): N 118.327 118.327 113.999 4.328 RESID 738 (K): HA 4.159 4.159 4.333 -0.174 RESID 738 (K): C 176.483 176.483 176.260 0.223 RESID 738 (K): CA 56.468 56.468 56.528 -0.060 RESID 738 (K): CB 32.526 32.526 33.757 -1.231 RESID 738 (K): H 7.838 7.838 7.726 0.112 RESID 739 (W): N 120.598 120.598 121.331 -0.733 RESID 739 (W): HA 4.601 4.601 4.981 -0.380 RESID 739 (W): C 175.904 175.904 175.796 0.108 RESID 739 (W): CA 56.947 56.947 56.248 0.699 RESID 739 (W): CB 29.521 29.521 28.946 0.575 RESID 739 (W): H 7.958 7.958 7.904 0.054 RESID 740 (D): N 121.214 121.214 122.717 -1.503 RESID 740 (D): HA 4.151 4.151 4.244 -0.093 RESID 740 (D): C 176.626 176.626 177.948 -1.322 RESID 740 (D): CA 54.173 54.173 58.373 -4.200 RESID 740 (D): CB 40.971 40.971 40.605 0.366 RESID 740 (D): H 8.248 8.248 8.401 -0.153 RESID 741 (T): N 113.708 113.708 111.376 2.332 RESID 741 (T): HA 4.221 4.221 4.140 0.081 RESID 741 (T): C 174.851 174.851 174.759 0.092 RESID 741 (T): CA 62.439 62.439 63.940 -1.501 RESID 741 (T): CB 69.255 69.255 68.754 0.501 RESID 741 (T): H 7.945 7.945 8.146 -0.201 RESID 742 (A): N 124.543 124.543 122.070 2.473 RESID 742 (A): HA 4.196 4.196 4.376 -0.180 RESID 742 (A): C 177.509 177.509 178.944 -1.435 RESID 742 (A): CA 52.953 52.953 53.914 -0.961 RESID 742 (A): CB 18.949 18.949 19.545 -0.596 RESID 742 (A): H 8.113 8.113 7.529 0.584 RESID 743 (N): N 116.039 116.039 116.375 -0.336 RESID 743 (N): HA 4.599 4.599 4.588 0.011 RESID 743 (N): C 174.330 174.330 175.701 -1.371 RESID 743 (N): CA 52.868 52.868 55.475 -2.607 RESID 743 (N): CB 38.995 38.995 39.426 -0.431 RESID 743 (N): H 8.055 8.055 8.564 -0.509 RESID 744 (N): N 119.625 119.625 117.898 1.727 RESID 744 (N): HA 4.608 4.608 5.119 -0.511 RESID 744 (N): CA 50.940 50.940 51.023 -0.083 RESID 744 (N): CB 38.798 38.798 40.528 -1.730 RESID 744 (N): H 8.015 8.015 7.484 0.531 RESID 745 (P): HA 4.372 4.372 4.347 0.025 RESID 745 (P): C 177.196 177.196 176.854 0.342 RESID 745 (P): CA 63.583 63.583 64.564 -0.981 RESID 745 (P): CB 31.888 31.888 32.206 -0.318 RESID 749 (E): N 121.140 121.140 119.719 1.421 RESID 749 (E): HA 4.206 4.206 4.179 0.027 RESID 749 (E): C 176.764 176.764 176.449 0.315 RESID 749 (E): CA 56.698 56.698 58.420 -1.722 RESID 749 (E): CB 29.784 29.784 29.948 -0.164 RESID 749 (E): H 8.215 8.215 8.902 -0.687 RESID 750 (A): N 124.506 124.506 122.994 1.512 RESID 750 (A): HA 4.276 4.276 4.732 -0.456 RESID 750 (A): C 178.054 178.054 177.145 0.909 RESID 750 (A): CA 53.011 53.011 50.999 2.012 RESID 750 (A): CB 19.021 19.021 18.872 0.149 RESID 750 (A): H 8.335 8.335 8.173 0.162 RESID 751 (T): N 111.925 111.925 117.243 -5.318 RESID 751 (T): HA 4.225 4.225 4.148 0.077 RESID 751 (T): C 175.137 175.137 175.800 -0.663 RESID 751 (T): CA 62.508 62.508 66.392 -3.884 RESID 751 (T): CB 69.600 69.600 68.550 1.050 RESID 751 (T): H 8.007 8.007 8.670 -0.663 RESID 752 (S): N 117.676 117.676 115.756 1.920 RESID 752 (S): HA 4.567 4.567 4.514 0.053 RESID 752 (S): C 174.881 174.881 175.992 -1.111 RESID 752 (S): CA 58.856 58.856 61.345 -2.489 RESID 752 (S): CB 63.705 63.705 62.200 1.506 RESID 752 (S): H 8.156 8.156 8.396 -0.240 RESID 753 (T): N 116.343 116.343 112.948 3.395 RESID 753 (T): HA 4.126 4.126 4.028 0.098 RESID 753 (T): C 174.555 174.555 175.249 -0.694 RESID 753 (T): CA 62.889 62.889 64.327 -1.438 RESID 753 (T): CB 69.292 69.292 68.779 0.513 RESID 753 (T): H 8.042 8.042 7.918 0.124 RESID 754 (F): N 120.983 120.983 121.410 -0.427 RESID 754 (F): HA 4.567 4.567 4.721 -0.154 RESID 754 (F): C 175.956 175.956 175.927 0.029 RESID 754 (F): CA 58.289 58.289 59.261 -0.972 RESID 754 (F): CB 39.222 39.222 40.715 -1.493 RESID 754 (F): H 8.163 8.163 7.820 0.343 RESID 755 (T): N 114.474 114.474 113.289 1.185 RESID 755 (T): HA 4.159 4.159 4.576 -0.417 RESID 755 (T): C 174.168 174.168 174.179 -0.011 RESID 755 (T): CA 62.446 62.446 60.876 1.571 RESID 755 (T): CB 69.403 69.403 70.503 -1.100 RESID 755 (T): H 7.943 7.943 8.442 -0.499 RESID 756 (N): N 120.598 120.598 122.566 -1.968 RESID 756 (N): HA 4.599 4.599 4.484 0.115 RESID 756 (N): C 175.438 175.438 175.295 0.143 RESID 756 (N): CA 53.625 53.625 54.845 -1.220 RESID 756 (N): CB 38.852 38.852 38.696 0.156 RESID 756 (N): H 8.254 8.254 8.768 -0.514 RESID 757 (I): N 119.988 119.988 120.803 -0.815 RESID 757 (I): HA 4.133 4.133 4.201 -0.068 RESID 757 (I): C 176.180 176.180 175.839 0.341 RESID 757 (I): CA 61.607 61.607 61.151 0.456 RESID 757 (I): CB 38.526 38.526 38.450 0.076 RESID 757 (I): H 7.988 7.988 7.725 0.263 RESID 761 (G): N 109.795 109.795 113.570 -3.775 RESID 761 (G): C 173.400 173.400 174.058 -0.658 RESID 761 (G): CA 45.241 45.241 44.808 0.433 RESID 761 (G): H 8.038 8.038 8.702 -0.664 N HA C CA CB H RESID 718 (L): -0.408 -0.057 -1.480 -1.213 0.841 -0.175 RESID 719 (I): -0.562 0.046 -2.010 -0.160 1.198 0.016 RESID 720 (T): -2.166 0.088 -1.018 -1.714 0.310 -0.442 RESID 721 (I): -0.259 0.139 -1.469 -0.796 1.337 -0.005 RESID 722 (H): 1.863 0.192 -2.455 -1.778 -0.776 0.149 RESID 723 (D): 0.302 -0.325 -0.183 -0.922 0.080 0.298 RESID 724 (R): 1.511 0.209 0.075 -2.802 3.028 0.257 RESID 725 (K): ----- 0.016 0.233 -0.564 0.254 ----- RESID 726 (E): ----- -0.263 -0.702 0.162 -0.924 ----- RESID 727 (F): -1.112 -0.382 -1.253 -0.769 -0.417 -0.631 RESID 728 (A): -0.451 0.600 -0.429 -0.974 0.592 0.191 RESID 729 (K): -1.094 -0.043 -1.059 -1.049 -1.132 0.057 RESID 730 (F): 2.056 0.206 -1.508 -2.137 0.277 0.108 RESID 731 (E): 0.331 0.069 -0.767 -1.381 0.745 -0.092 RESID 732 (E): 0.503 0.103 -0.847 -1.044 -0.002 -0.354 RESID 733 (E): 0.235 0.039 -1.679 -1.080 0.142 0.513 RESID 734 (R): 0.909 -0.220 -1.115 0.781 2.537 0.222 RESID 735 (A): -0.701 -0.044 -0.551 -1.386 0.040 -0.547 RESID 736 (R): -0.574 -0.026 -0.960 -1.013 0.100 -0.712 RESID 737 (A): 2.226 -0.009 -0.489 -1.294 -0.072 0.154 RESID 738 (K): 4.328 -0.174 0.223 -0.060 -1.231 0.112 RESID 739 (W): -0.733 -0.380 0.108 0.699 0.575 0.054 RESID 740 (D): -1.503 -0.093 -1.322 -4.200 0.366 -0.153 RESID 741 (T): 2.332 0.081 0.092 -1.501 0.501 -0.201 RESID 742 (A): 2.473 -0.180 -1.435 -0.961 -0.596 0.584 RESID 743 (N): -0.336 0.011 -1.371 -2.607 -0.431 -0.509 RESID 744 (N): 1.727 -0.511 ----- -0.083 -1.730 0.531 RESID 745 (P): ----- 0.025 0.342 -0.981 -0.318 ----- RESID 749 (E): 1.421 0.027 0.315 -1.722 -0.164 -0.687 RESID 750 (A): 1.512 -0.456 0.909 2.012 0.149 0.162 RESID 751 (T): -5.318 0.077 -0.663 -3.884 1.050 -0.663 RESID 752 (S): 1.920 0.053 -1.111 -2.489 1.506 -0.240 RESID 753 (T): 3.395 0.098 -0.694 -1.438 0.513 0.124 RESID 754 (F): -0.427 -0.154 0.029 -0.972 -1.493 0.343 RESID 755 (T): 1.185 -0.417 -0.011 1.571 -1.100 -0.499 RESID 756 (N): -1.968 0.115 0.143 -1.220 0.156 -0.514 RESID 757 (I): -0.815 -0.068 0.341 0.456 0.076 0.263 RESID 761 (G): -3.775 ----- -0.658 0.433 ----- -0.664 DATA CS_STAT_INFO N RMS: 1.934 ppm Count: 36 Average Difference: -0.159 +/- 1.955 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 40 Average Difference: 0.039 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 38 Average Difference: 0.649 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.592 ppm Count: 39 Average Difference: 0.989 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 38 Average Difference: -0.168 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 36 Average Difference: 0.085 +/- 0.378 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.812 -2.712 RESID 717 (L): HA 4.130 4.130 4.372 -0.242 RESID 717 (L): C 177.505 177.505 177.912 -0.407 RESID 717 (L): CA 56.674 56.674 56.811 -0.137 RESID 717 (L): CB 41.853 41.853 41.496 0.357 RESID 717 (L): H 7.866 7.866 7.990 -0.124 RESID 718 (L): N 118.481 118.481 117.937 0.544 RESID 718 (L): HA 4.057 4.057 4.020 0.037 RESID 718 (L): C 177.643 177.643 178.291 -0.648 RESID 718 (L): CA 56.943 56.943 57.588 -0.645 RESID 718 (L): CB 41.735 41.735 41.170 0.565 RESID 718 (L): H 7.746 7.746 7.915 -0.169 RESID 719 (I): N 116.207 116.207 116.594 -0.387 RESID 719 (I): HA 3.911 3.911 4.064 -0.153 RESID 719 (I): C 176.774 176.774 178.891 -2.117 RESID 719 (I): CA 62.960 62.960 63.206 -0.246 RESID 719 (I): CB 38.219 38.219 36.878 1.341 RESID 719 (I): H 7.724 7.724 7.607 0.117 RESID 720 (T): N 114.581 114.581 117.221 -2.640 RESID 720 (T): HA 4.161 4.161 4.155 0.006 RESID 720 (T): C 175.458 175.458 176.561 -1.103 RESID 720 (T): CA 64.390 64.390 65.588 -1.198 RESID 720 (T): CB 69.052 69.052 68.069 0.983 RESID 720 (T): H 7.802 7.802 8.278 -0.476 RESID 721 (I): N 119.805 119.805 121.935 -2.130 RESID 721 (I): HA 3.909 3.909 3.616 0.292 RESID 721 (I): C 176.102 176.102 177.787 -1.685 RESID 721 (I): CA 63.025 63.025 65.611 -2.586 RESID 721 (I): CB 38.104 38.104 37.426 0.678 RESID 721 (I): H 7.751 7.751 7.758 -0.007 RESID 722 (H): N 118.760 118.760 119.406 -0.646 RESID 722 (H): HA 4.615 4.615 4.317 0.298 RESID 722 (H): C 174.538 174.538 176.386 -1.848 RESID 722 (H): CA 57.344 57.344 60.192 -2.848 RESID 722 (H): CB 29.375 29.375 30.127 -0.752 RESID 722 (H): H 8.097 8.097 7.769 0.328 RESID 723 (D): N 117.884 117.884 118.156 -0.272 RESID 723 (D): HA 4.594 4.594 4.568 0.026 RESID 723 (D): C 176.829 176.829 177.758 -0.929 RESID 723 (D): CA 54.176 54.176 56.703 -2.527 RESID 723 (D): CB 41.500 41.500 40.991 0.509 RESID 723 (D): H 7.969 7.969 7.614 0.355 RESID 724 (R): N 121.014 121.014 120.671 0.343 RESID 724 (R): HA 4.204 4.204 3.932 0.272 RESID 724 (R): C 177.662 177.662 178.168 -0.506 RESID 724 (R): CA 56.819 56.819 59.131 -2.312 RESID 724 (R): CB 32.703 32.703 30.014 2.689 RESID 724 (R): H 8.216 8.216 8.456 -0.240 RESID 725 (K): HA 4.135 4.135 4.037 0.098 RESID 725 (K): C 178.127 178.127 177.443 0.684 RESID 725 (K): CA 57.747 57.747 58.223 -0.476 RESID 725 (K): CB 32.190 32.190 31.864 0.326 RESID 726 (E): HA 4.096 4.096 4.154 -0.058 RESID 726 (E): C 177.791 177.791 177.952 -0.161 RESID 726 (E): CA 58.406 58.406 57.429 0.977 RESID 726 (E): CB 29.340 29.340 31.019 -1.679 RESID 727 (F): N 118.859 118.859 120.036 -1.177 RESID 727 (F): HA 4.378 4.378 4.403 -0.025 RESID 727 (F): C 176.439 176.439 177.527 -1.088 RESID 727 (F): CA 59.332 59.332 60.303 -0.971 RESID 727 (F): CB 39.160 39.160 39.519 -0.359 RESID 727 (F): H 7.922 7.922 8.500 -0.578 RESID 728 (A): N 122.111 122.111 122.184 -0.073 RESID 728 (A): HA 4.158 4.158 3.490 0.668 RESID 728 (A): C 178.542 178.542 178.864 -0.322 RESID 728 (A): CA 54.083 54.083 54.809 -0.726 RESID 728 (A): CB 18.409 18.409 17.742 0.667 RESID 728 (A): H 7.970 7.970 7.647 0.323 RESID 729 (K): N 117.588 117.588 118.756 -1.168 RESID 729 (K): HA 4.096 4.096 3.964 0.132 RESID 729 (K): C 177.664 177.664 178.608 -0.944 RESID 729 (K): CA 56.930 56.930 58.316 -1.387 RESID 729 (K): CB 30.515 30.515 31.550 -1.035 RESID 729 (K): H 7.792 7.792 7.782 0.010 RESID 730 (F): N 119.916 119.916 117.841 2.075 RESID 730 (F): HA 4.379 4.379 4.551 -0.172 RESID 730 (F): C 176.732 176.732 178.268 -1.536 RESID 730 (F): CA 59.753 59.753 60.268 -0.515 RESID 730 (F): CB 39.010 39.010 38.344 0.665 RESID 730 (F): H 7.874 7.874 7.552 0.322 RESID 731 (E): N 119.398 119.398 118.416 0.982 RESID 731 (E): HA 4.065 4.065 3.984 0.081 RESID 731 (E): C 177.920 177.920 178.936 -1.016 RESID 731 (E): CA 57.825 57.825 59.284 -1.459 RESID 731 (E): CB 29.349 29.349 28.748 0.601 RESID 731 (E): H 8.178 8.178 8.189 -0.011 RESID 732 (E): N 120.386 120.386 120.177 0.209 RESID 732 (E): HA 4.050 4.050 3.975 0.075 RESID 732 (E): C 178.097 178.097 179.151 -1.054 RESID 732 (E): CA 58.307 58.307 59.106 -0.799 RESID 732 (E): CB 29.388 29.388 29.396 -0.008 RESID 732 (E): H 8.117 8.117 8.415 -0.298 RESID 733 (E): N 119.473 119.473 119.902 -0.429 RESID 733 (E): HA 4.056 4.056 4.019 0.037 RESID 733 (E): C 177.228 177.228 178.429 -1.201 RESID 733 (E): CA 58.298 58.298 59.493 -1.195 RESID 733 (E): CB 29.447 29.447 29.427 0.020 RESID 733 (E): H 8.130 8.130 8.103 0.027 RESID 734 (R): N 118.929 118.929 118.520 0.409 RESID 734 (R): HA 4.029 4.029 4.248 -0.219 RESID 734 (R): C 177.402 177.402 177.915 -0.513 RESID 734 (R): CA 58.400 58.400 58.014 0.387 RESID 734 (R): CB 32.170 32.170 29.814 2.356 RESID 734 (R): H 8.032 8.032 7.700 0.332 RESID 735 (A): N 121.514 121.514 121.281 0.233 RESID 735 (A): HA 4.129 4.129 4.243 -0.114 RESID 735 (A): C 179.108 179.108 179.676 -0.568 RESID 735 (A): CA 53.559 53.559 54.795 -1.236 RESID 735 (A): CB 18.561 18.561 18.681 -0.120 RESID 735 (A): H 7.853 7.853 8.366 -0.513 RESID 736 (R): N 117.944 117.944 118.338 -0.394 RESID 736 (R): HA 4.110 4.110 4.165 -0.055 RESID 736 (R): C 176.643 176.643 178.265 -1.622 RESID 736 (R): CA 56.737 56.737 57.915 -1.178 RESID 736 (R): CB 30.573 30.573 30.427 0.145 RESID 736 (R): H 7.850 7.850 8.474 -0.624 RESID 737 (A): N 122.381 122.381 122.817 -0.436 RESID 737 (A): HA 4.151 4.151 4.138 0.013 RESID 737 (A): C 177.640 177.640 178.783 -1.143 RESID 737 (A): CA 52.770 52.770 54.827 -2.057 RESID 737 (A): CB 18.747 18.747 18.474 0.273 RESID 737 (A): H 7.776 7.776 8.135 -0.359 RESID 738 (K): N 118.327 118.327 113.377 4.950 RESID 738 (K): HA 4.159 4.159 4.421 -0.262 RESID 738 (K): C 176.483 176.483 176.815 -0.332 RESID 738 (K): CA 56.468 56.468 56.219 0.249 RESID 738 (K): CB 32.526 32.526 33.998 -1.472 RESID 738 (K): H 7.838 7.838 8.445 -0.607 RESID 739 (W): N 120.598 120.598 121.067 -0.469 RESID 739 (W): HA 4.601 4.601 4.929 -0.328 RESID 739 (W): C 175.904 175.904 176.269 -0.365 RESID 739 (W): CA 56.947 56.947 56.025 0.922 RESID 739 (W): CB 29.521 29.521 29.078 0.443 RESID 739 (W): H 7.958 7.958 7.823 0.135 RESID 740 (D): N 121.214 121.214 121.531 -0.317 RESID 740 (D): HA 4.151 4.151 4.312 -0.161 RESID 740 (D): C 176.626 176.626 177.730 -1.104 RESID 740 (D): CA 54.173 54.173 57.479 -3.306 RESID 740 (D): CB 40.971 40.971 39.712 1.258 RESID 740 (D): H 8.248 8.248 8.229 0.019 RESID 741 (T): N 113.708 113.708 113.378 0.330 RESID 741 (T): HA 4.221 4.221 4.067 0.154 RESID 741 (T): C 174.851 174.851 174.779 0.072 RESID 741 (T): CA 62.439 62.439 64.222 -1.783 RESID 741 (T): CB 69.255 69.255 68.547 0.708 RESID 741 (T): H 7.945 7.945 8.319 -0.374 RESID 742 (A): N 124.543 124.543 120.984 3.559 RESID 742 (A): HA 4.196 4.196 4.465 -0.269 RESID 742 (A): C 177.509 177.509 178.318 -0.809 RESID 742 (A): CA 52.953 52.953 53.530 -0.577 RESID 742 (A): CB 18.949 18.949 19.519 -0.570 RESID 742 (A): H 8.113 8.113 7.873 0.240 RESID 743 (N): N 116.039 116.039 115.552 0.487 RESID 743 (N): HA 4.599 4.599 4.875 -0.276 RESID 743 (N): C 174.330 174.330 175.661 -1.331 RESID 743 (N): CA 52.868 52.868 54.093 -1.225 RESID 743 (N): CB 38.995 38.995 41.151 -2.156 RESID 743 (N): H 8.055 8.055 7.853 0.202 RESID 744 (N): N 119.625 119.625 119.865 -0.240 RESID 744 (N): HA 4.608 4.608 5.140 -0.532 RESID 744 (N): CA 50.940 50.940 51.337 -0.397 RESID 744 (N): CB 38.798 38.798 39.596 -0.798 RESID 744 (N): H 8.015 8.015 8.220 -0.205 RESID 745 (P): HA 4.372 4.372 4.263 0.109 RESID 745 (P): C 177.196 177.196 176.689 0.507 RESID 745 (P): CA 63.583 63.583 64.716 -1.133 RESID 745 (P): CB 31.888 31.888 32.191 -0.303 RESID 749 (E): N 121.140 121.140 119.395 1.745 RESID 749 (E): HA 4.206 4.206 4.078 0.128 RESID 749 (E): C 176.764 176.764 177.936 -1.172 RESID 749 (E): CA 56.698 56.698 58.708 -2.010 RESID 749 (E): CB 29.784 29.784 29.685 0.099 RESID 749 (E): H 8.215 8.215 8.602 -0.387 RESID 750 (A): N 124.506 124.506 121.191 3.315 RESID 750 (A): HA 4.276 4.276 4.574 -0.298 RESID 750 (A): C 178.054 178.054 178.763 -0.709 RESID 750 (A): CA 53.011 53.011 53.944 -0.933 RESID 750 (A): CB 19.021 19.021 17.826 1.195 RESID 750 (A): H 8.335 8.335 8.375 -0.040 RESID 751 (T): N 111.925 111.925 115.749 -3.824 RESID 751 (T): HA 4.225 4.225 4.239 -0.014 RESID 751 (T): C 175.137 175.137 176.376 -1.239 RESID 751 (T): CA 62.508 62.508 66.203 -3.695 RESID 751 (T): CB 69.600 69.600 68.358 1.242 RESID 751 (T): H 8.007 8.007 8.183 -0.176 RESID 752 (S): N 117.676 117.676 115.750 1.926 RESID 752 (S): HA 4.567 4.567 4.310 0.257 RESID 752 (S): C 174.881 174.881 175.668 -0.787 RESID 752 (S): CA 58.856 58.856 61.461 -2.605 RESID 752 (S): CB 63.705 63.705 62.879 0.826 RESID 752 (S): H 8.156 8.156 7.642 0.514 RESID 753 (T): N 116.343 116.343 115.644 0.699 RESID 753 (T): HA 4.126 4.126 4.013 0.113 RESID 753 (T): C 174.555 174.555 174.704 -0.149 RESID 753 (T): CA 62.889 62.889 64.285 -1.396 RESID 753 (T): CB 69.292 69.292 69.257 0.035 RESID 753 (T): H 8.042 8.042 7.981 0.061 RESID 754 (F): N 120.983 120.983 120.892 0.091 RESID 754 (F): HA 4.567 4.567 4.757 -0.190 RESID 754 (F): C 175.956 175.956 175.547 0.409 RESID 754 (F): CA 58.289 58.289 56.772 1.517 RESID 754 (F): CB 39.222 39.222 40.031 -0.809 RESID 754 (F): H 8.163 8.163 8.408 -0.245 RESID 755 (T): N 114.474 114.474 120.907 -6.433 RESID 755 (T): HA 4.159 4.159 4.350 -0.191 RESID 755 (T): C 174.168 174.168 174.626 -0.458 RESID 755 (T): CA 62.446 62.446 62.940 -0.494 RESID 755 (T): CB 69.403 69.403 69.526 -0.123 RESID 755 (T): H 7.943 7.943 8.736 -0.793 RESID 756 (N): N 120.598 120.598 117.126 3.472 RESID 756 (N): HA 4.599 4.599 4.719 -0.120 RESID 756 (N): C 175.438 175.438 174.468 0.970 RESID 756 (N): CA 53.625 53.625 52.998 0.627 RESID 756 (N): CB 38.852 38.852 38.854 -0.002 RESID 756 (N): H 8.254 8.254 8.105 0.149 RESID 757 (I): N 119.988 119.988 122.738 -2.750 RESID 757 (I): HA 4.133 4.133 4.397 -0.264 RESID 757 (I): C 176.180 176.180 175.682 0.498 RESID 757 (I): CA 61.607 61.607 61.413 0.194 RESID 757 (I): CB 38.526 38.526 35.267 3.259 RESID 757 (I): H 7.988 7.988 8.666 -0.678 RESID 761 (G): N 109.795 109.795 109.160 0.635 RESID 761 (G): C 173.400 173.400 174.119 -0.719 RESID 761 (G): CA 45.241 45.241 44.593 0.648 RESID 761 (G): H 8.038 8.038 8.419 -0.381 N HA C CA CB H RESID 718 (L): 0.544 0.037 -0.648 -0.645 0.565 -0.169 RESID 719 (I): -0.387 -0.153 -2.117 -0.246 1.341 0.117 RESID 720 (T): -2.640 0.006 -1.103 -1.198 0.983 -0.476 RESID 721 (I): -2.130 0.292 -1.685 -2.586 0.678 -0.007 RESID 722 (H): -0.646 0.298 -1.848 -2.848 -0.752 0.328 RESID 723 (D): -0.272 0.026 -0.929 -2.527 0.509 0.355 RESID 724 (R): 0.343 0.272 -0.506 -2.312 2.689 -0.240 RESID 725 (K): ----- 0.098 0.684 -0.476 0.326 ----- RESID 726 (E): ----- -0.058 -0.161 0.977 -1.679 ----- RESID 727 (F): -1.177 -0.025 -1.088 -0.971 -0.359 -0.578 RESID 728 (A): -0.073 0.668 -0.322 -0.726 0.667 0.323 RESID 729 (K): -1.168 0.132 -0.944 -1.387 -1.035 0.010 RESID 730 (F): 2.075 -0.172 -1.536 -0.515 0.665 0.322 RESID 731 (E): 0.982 0.081 -1.016 -1.459 0.601 -0.011 RESID 732 (E): 0.209 0.075 -1.054 -0.799 -0.008 -0.298 RESID 733 (E): -0.429 0.037 -1.201 -1.195 0.020 0.027 RESID 734 (R): 0.409 -0.219 -0.513 0.387 2.356 0.332 RESID 735 (A): 0.233 -0.114 -0.568 -1.236 -0.120 -0.513 RESID 736 (R): -0.394 -0.055 -1.622 -1.178 0.145 -0.624 RESID 737 (A): -0.436 0.013 -1.143 -2.057 0.273 -0.359 RESID 738 (K): 4.950 -0.262 -0.332 0.249 -1.472 -0.607 RESID 739 (W): -0.469 -0.328 -0.365 0.922 0.443 0.135 RESID 740 (D): -0.317 -0.161 -1.104 -3.306 1.258 0.019 RESID 741 (T): 0.330 0.154 0.072 -1.783 0.708 -0.374 RESID 742 (A): 3.559 -0.269 -0.809 -0.577 -0.570 0.240 RESID 743 (N): 0.487 -0.276 -1.331 -1.225 -2.156 0.202 RESID 744 (N): -0.240 -0.532 ----- -0.397 -0.798 -0.205 RESID 745 (P): ----- 0.109 0.507 -1.133 -0.303 ----- RESID 749 (E): 1.745 0.128 -1.172 -2.010 0.099 -0.387 RESID 750 (A): 3.315 -0.298 -0.709 -0.933 1.195 -0.040 RESID 751 (T): -3.824 -0.014 -1.239 -3.695 1.242 -0.176 RESID 752 (S): 1.926 0.257 -0.787 -2.605 0.826 0.514 RESID 753 (T): 0.699 0.113 -0.149 -1.396 0.035 0.061 RESID 754 (F): 0.091 -0.190 0.409 1.517 -0.809 -0.245 RESID 755 (T): -6.433 -0.191 -0.458 -0.494 -0.123 -0.793 RESID 756 (N): 3.472 -0.120 0.970 0.627 -0.002 0.149 RESID 757 (I): -2.750 -0.264 0.498 0.194 3.259 -0.678 RESID 761 (G): 0.635 ----- -0.719 0.648 ----- -0.381 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 36 Average Difference: 0.014 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 40 Average Difference: 0.043 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 38 Average Difference: 0.696 +/- 0.711 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 39 Average Difference: 0.988 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 38 Average Difference: -0.291 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 36 Average Difference: 0.115 +/- 0.340 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.831 -2.731 RESID 717 (L): HA 4.130 4.130 4.339 -0.209 RESID 717 (L): C 177.505 177.505 177.717 -0.212 RESID 717 (L): CA 56.674 56.674 56.896 -0.222 RESID 717 (L): CB 41.853 41.853 41.546 0.307 RESID 717 (L): H 7.866 7.866 7.928 -0.062 RESID 718 (L): N 118.481 118.481 118.252 0.229 RESID 718 (L): HA 4.057 4.057 3.973 0.084 RESID 718 (L): C 177.643 177.643 178.891 -1.248 RESID 718 (L): CA 56.943 56.943 57.718 -0.775 RESID 718 (L): CB 41.735 41.735 40.982 0.753 RESID 718 (L): H 7.746 7.746 7.850 -0.104 RESID 719 (I): N 116.207 116.207 116.520 -0.313 RESID 719 (I): HA 3.911 3.911 3.894 0.017 RESID 719 (I): C 176.774 176.774 178.576 -1.802 RESID 719 (I): CA 62.960 62.960 62.732 0.228 RESID 719 (I): CB 38.219 38.219 36.913 1.306 RESID 719 (I): H 7.724 7.724 7.683 0.041 RESID 720 (T): N 114.581 114.581 116.634 -2.053 RESID 720 (T): HA 4.161 4.161 4.161 0.000 RESID 720 (T): C 175.458 175.458 177.111 -1.653 RESID 720 (T): CA 64.390 64.390 65.742 -1.352 RESID 720 (T): CB 69.052 69.052 68.546 0.506 RESID 720 (T): H 7.802 7.802 7.932 -0.130 RESID 721 (I): N 119.805 119.805 121.353 -1.548 RESID 721 (I): HA 3.909 3.909 3.578 0.331 RESID 721 (I): C 176.102 176.102 177.087 -0.985 RESID 721 (I): CA 63.025 63.025 64.755 -1.730 RESID 721 (I): CB 38.104 38.104 37.630 0.474 RESID 721 (I): H 7.751 7.751 7.695 0.056 RESID 722 (H): N 118.760 118.760 116.487 2.273 RESID 722 (H): HA 4.615 4.615 4.333 0.282 RESID 722 (H): C 174.538 174.538 177.295 -2.757 RESID 722 (H): CA 57.344 57.344 58.353 -1.009 RESID 722 (H): CB 29.375 29.375 29.991 -0.616 RESID 722 (H): H 8.097 8.097 7.432 0.665 RESID 723 (D): N 117.884 117.884 118.048 -0.164 RESID 723 (D): HA 4.594 4.594 5.089 -0.495 RESID 723 (D): C 176.829 176.829 177.465 -0.636 RESID 723 (D): CA 54.176 54.176 54.830 -0.654 RESID 723 (D): CB 41.500 41.500 41.540 -0.040 RESID 723 (D): H 7.969 7.969 8.124 -0.155 RESID 724 (R): N 121.014 121.014 120.328 0.686 RESID 724 (R): HA 4.204 4.204 4.043 0.161 RESID 724 (R): C 177.662 177.662 177.595 0.067 RESID 724 (R): CA 56.819 56.819 59.253 -2.434 RESID 724 (R): CB 32.703 32.703 29.530 3.173 RESID 724 (R): H 8.216 8.216 7.907 0.309 RESID 725 (K): HA 4.135 4.135 4.070 0.065 RESID 725 (K): C 178.127 178.127 177.646 0.481 RESID 725 (K): CA 57.747 57.747 58.966 -1.219 RESID 725 (K): CB 32.190 32.190 32.145 0.045 RESID 726 (E): HA 4.096 4.096 4.184 -0.088 RESID 726 (E): C 177.791 177.791 177.856 -0.065 RESID 726 (E): CA 58.406 58.406 57.278 1.128 RESID 726 (E): CB 29.340 29.340 29.338 0.002 RESID 727 (F): N 118.859 118.859 121.956 -3.097 RESID 727 (F): HA 4.378 4.378 4.709 -0.331 RESID 727 (F): C 176.439 176.439 176.858 -0.419 RESID 727 (F): CA 59.332 59.332 60.057 -0.725 RESID 727 (F): CB 39.160 39.160 39.737 -0.577 RESID 727 (F): H 7.922 7.922 8.197 -0.275 RESID 728 (A): N 122.111 122.111 121.841 0.270 RESID 728 (A): HA 4.158 4.158 3.685 0.473 RESID 728 (A): C 178.542 178.542 179.002 -0.460 RESID 728 (A): CA 54.083 54.083 55.104 -1.021 RESID 728 (A): CB 18.409 18.409 18.123 0.286 RESID 728 (A): H 7.970 7.970 8.407 -0.437 RESID 729 (K): N 117.588 117.588 118.607 -1.019 RESID 729 (K): HA 4.096 4.096 3.935 0.161 RESID 729 (K): C 177.664 177.664 178.396 -0.732 RESID 729 (K): CA 56.930 56.930 58.345 -1.415 RESID 729 (K): CB 30.515 30.515 31.889 -1.374 RESID 729 (K): H 7.792 7.792 7.686 0.106 RESID 730 (F): N 119.916 119.916 117.378 2.538 RESID 730 (F): HA 4.379 4.379 4.455 -0.076 RESID 730 (F): C 176.732 176.732 178.344 -1.612 RESID 730 (F): CA 59.753 59.753 59.973 -0.220 RESID 730 (F): CB 39.010 39.010 39.089 -0.079 RESID 730 (F): H 7.874 7.874 7.432 0.442 RESID 731 (E): N 119.398 119.398 119.258 0.140 RESID 731 (E): HA 4.065 4.065 3.859 0.206 RESID 731 (E): C 177.920 177.920 178.646 -0.726 RESID 731 (E): CA 57.825 57.825 59.462 -1.637 RESID 731 (E): CB 29.349 29.349 28.591 0.758 RESID 731 (E): H 8.178 8.178 7.822 0.356 RESID 732 (E): N 120.386 120.386 119.870 0.516 RESID 732 (E): HA 4.050 4.050 3.904 0.146 RESID 732 (E): C 178.097 178.097 179.098 -1.001 RESID 732 (E): CA 58.307 58.307 59.179 -0.872 RESID 732 (E): CB 29.388 29.388 29.378 0.010 RESID 732 (E): H 8.117 8.117 8.150 -0.033 RESID 733 (E): N 119.473 119.473 119.269 0.204 RESID 733 (E): HA 4.056 4.056 4.022 0.034 RESID 733 (E): C 177.228 177.228 178.325 -1.097 RESID 733 (E): CA 58.298 58.298 59.151 -0.853 RESID 733 (E): CB 29.447 29.447 29.428 0.019 RESID 733 (E): H 8.130 8.130 7.829 0.301 RESID 734 (R): N 118.929 118.929 118.681 0.248 RESID 734 (R): HA 4.029 4.029 4.252 -0.223 RESID 734 (R): C 177.402 177.402 178.031 -0.629 RESID 734 (R): CA 58.400 58.400 58.057 0.343 RESID 734 (R): CB 32.170 32.170 29.994 2.176 RESID 734 (R): H 8.032 8.032 7.697 0.335 RESID 735 (A): N 121.514 121.514 120.592 0.922 RESID 735 (A): HA 4.129 4.129 4.259 -0.130 RESID 735 (A): C 179.108 179.108 179.685 -0.577 RESID 735 (A): CA 53.559 53.559 54.618 -1.059 RESID 735 (A): CB 18.561 18.561 18.737 -0.176 RESID 735 (A): H 7.853 7.853 8.312 -0.459 RESID 736 (R): N 117.944 117.944 117.385 0.559 RESID 736 (R): HA 4.110 4.110 4.264 -0.154 RESID 736 (R): C 176.643 176.643 177.541 -0.898 RESID 736 (R): CA 56.737 56.737 56.983 -0.246 RESID 736 (R): CB 30.573 30.573 30.547 0.026 RESID 736 (R): H 7.850 7.850 8.244 -0.394 RESID 737 (A): N 122.381 122.381 122.086 0.295 RESID 737 (A): HA 4.151 4.151 4.129 0.022 RESID 737 (A): C 177.640 177.640 178.407 -0.767 RESID 737 (A): CA 52.770 52.770 54.748 -1.978 RESID 737 (A): CB 18.747 18.747 18.608 0.139 RESID 737 (A): H 7.776 7.776 7.417 0.359 RESID 738 (K): N 118.327 118.327 114.267 4.060 RESID 738 (K): HA 4.159 4.159 4.388 -0.229 RESID 738 (K): C 176.483 176.483 176.812 -0.329 RESID 738 (K): CA 56.468 56.468 56.894 -0.426 RESID 738 (K): CB 32.526 32.526 33.979 -1.453 RESID 738 (K): H 7.838 7.838 8.407 -0.569 RESID 739 (W): N 120.598 120.598 120.916 -0.318 RESID 739 (W): HA 4.601 4.601 4.963 -0.362 RESID 739 (W): C 175.904 175.904 175.679 0.225 RESID 739 (W): CA 56.947 56.947 56.146 0.801 RESID 739 (W): CB 29.521 29.521 29.110 0.411 RESID 739 (W): H 7.958 7.958 7.904 0.054 RESID 740 (D): N 121.214 121.214 121.072 0.142 RESID 740 (D): HA 4.151 4.151 4.459 -0.308 RESID 740 (D): C 176.626 176.626 177.813 -1.187 RESID 740 (D): CA 54.173 54.173 57.186 -3.013 RESID 740 (D): CB 40.971 40.971 40.044 0.927 RESID 740 (D): H 8.248 8.248 8.162 0.086 RESID 741 (T): N 113.708 113.708 112.017 1.691 RESID 741 (T): HA 4.221 4.221 4.075 0.146 RESID 741 (T): C 174.851 174.851 174.826 0.025 RESID 741 (T): CA 62.439 62.439 63.894 -1.454 RESID 741 (T): CB 69.255 69.255 68.613 0.642 RESID 741 (T): H 7.945 7.945 8.239 -0.294 RESID 742 (A): N 124.543 124.543 122.154 2.389 RESID 742 (A): HA 4.196 4.196 4.406 -0.210 RESID 742 (A): C 177.509 177.509 178.780 -1.271 RESID 742 (A): CA 52.953 52.953 53.621 -0.668 RESID 742 (A): CB 18.949 18.949 19.937 -0.988 RESID 742 (A): H 8.113 8.113 7.652 0.461 RESID 743 (N): N 116.039 116.039 116.798 -0.759 RESID 743 (N): HA 4.599 4.599 4.629 -0.030 RESID 743 (N): C 174.330 174.330 175.748 -1.418 RESID 743 (N): CA 52.868 52.868 54.916 -2.048 RESID 743 (N): CB 38.995 38.995 39.277 -0.282 RESID 743 (N): H 8.055 8.055 8.487 -0.432 RESID 744 (N): N 119.625 119.625 118.336 1.289 RESID 744 (N): HA 4.608 4.608 5.044 -0.436 RESID 744 (N): CA 50.940 50.940 51.185 -0.245 RESID 744 (N): CB 38.798 38.798 39.644 -0.846 RESID 744 (N): H 8.015 8.015 7.651 0.364 RESID 745 (P): HA 4.372 4.372 4.318 0.054 RESID 745 (P): C 177.196 177.196 176.648 0.548 RESID 745 (P): CA 63.583 63.583 64.527 -0.944 RESID 745 (P): CB 31.888 31.888 32.262 -0.374 RESID 749 (E): N 121.140 121.140 121.285 -0.145 RESID 749 (E): HA 4.206 4.206 4.114 0.092 RESID 749 (E): C 176.764 176.764 178.132 -1.368 RESID 749 (E): CA 56.698 56.698 59.099 -2.401 RESID 749 (E): CB 29.784 29.784 29.722 0.062 RESID 749 (E): H 8.215 8.215 8.912 -0.697 RESID 750 (A): N 124.506 124.506 121.224 3.282 RESID 750 (A): HA 4.276 4.276 3.984 0.292 RESID 750 (A): C 178.054 178.054 178.555 -0.501 RESID 750 (A): CA 53.011 53.011 54.459 -1.448 RESID 750 (A): CB 19.021 19.021 17.540 1.481 RESID 750 (A): H 8.335 8.335 8.400 -0.065 RESID 751 (T): N 111.925 111.925 112.003 -0.078 RESID 751 (T): HA 4.225 4.225 3.978 0.247 RESID 751 (T): C 175.137 175.137 175.985 -0.848 RESID 751 (T): CA 62.508 62.508 64.600 -2.092 RESID 751 (T): CB 69.600 69.600 68.457 1.143 RESID 751 (T): H 8.007 8.007 8.051 -0.044 RESID 752 (S): N 117.676 117.676 115.113 2.563 RESID 752 (S): HA 4.567 4.567 4.311 0.256 RESID 752 (S): C 174.881 174.881 175.703 -0.822 RESID 752 (S): CA 58.856 58.856 60.522 -1.666 RESID 752 (S): CB 63.705 63.705 63.312 0.393 RESID 752 (S): H 8.156 8.156 7.787 0.369 RESID 753 (T): N 116.343 116.343 115.231 1.112 RESID 753 (T): HA 4.126 4.126 4.365 -0.239 RESID 753 (T): C 174.555 174.555 174.337 0.218 RESID 753 (T): CA 62.889 62.889 63.509 -0.620 RESID 753 (T): CB 69.292 69.292 69.823 -0.531 RESID 753 (T): H 8.042 8.042 7.362 0.680 RESID 754 (F): N 120.983 120.983 117.381 3.602 RESID 754 (F): HA 4.567 4.567 4.827 -0.260 RESID 754 (F): C 175.956 175.956 173.246 2.710 RESID 754 (F): CA 58.289 58.289 57.461 0.828 RESID 754 (F): CB 39.222 39.222 40.462 -1.240 RESID 754 (F): H 8.163 8.163 8.009 0.154 RESID 755 (T): N 114.474 114.474 116.818 -2.344 RESID 755 (T): HA 4.159 4.159 4.367 -0.208 RESID 755 (T): C 174.168 174.168 173.484 0.684 RESID 755 (T): CA 62.446 62.446 62.290 0.156 RESID 755 (T): CB 69.403 69.403 71.478 -2.075 RESID 755 (T): H 7.943 7.943 8.206 -0.263 RESID 756 (N): N 120.598 120.598 125.137 -4.539 RESID 756 (N): HA 4.599 4.599 4.855 -0.256 RESID 756 (N): C 175.438 175.438 175.996 -0.558 RESID 756 (N): CA 53.625 53.625 52.958 0.667 RESID 756 (N): CB 38.852 38.852 38.310 0.542 RESID 756 (N): H 8.254 8.254 8.726 -0.472 RESID 757 (I): N 119.988 119.988 121.328 -1.340 RESID 757 (I): HA 4.133 4.133 4.821 -0.688 RESID 757 (I): C 176.180 176.180 175.931 0.249 RESID 757 (I): CA 61.607 61.607 60.318 1.289 RESID 757 (I): CB 38.526 38.526 37.268 1.258 RESID 757 (I): H 7.988 7.988 7.971 0.017 RESID 761 (G): N 109.795 109.795 111.041 -1.246 RESID 761 (G): C 173.400 173.400 174.369 -0.969 RESID 761 (G): CA 45.241 45.241 45.214 0.027 RESID 761 (G): H 8.038 8.038 8.651 -0.613 N HA C CA CB H RESID 718 (L): 0.229 0.084 -1.248 -0.775 0.753 -0.104 RESID 719 (I): -0.313 0.017 -1.802 0.228 1.306 0.041 RESID 720 (T): -2.053 0.000 -1.653 -1.352 0.506 -0.130 RESID 721 (I): -1.548 0.331 -0.985 -1.730 0.474 0.056 RESID 722 (H): 2.273 0.282 -2.757 -1.009 -0.616 0.665 RESID 723 (D): -0.164 -0.495 -0.636 -0.654 -0.040 -0.155 RESID 724 (R): 0.686 0.161 0.067 -2.434 3.173 0.309 RESID 725 (K): ----- 0.065 0.481 -1.219 0.045 ----- RESID 726 (E): ----- -0.088 -0.065 1.128 0.002 ----- RESID 727 (F): -3.097 -0.331 -0.419 -0.725 -0.577 -0.275 RESID 728 (A): 0.270 0.473 -0.460 -1.021 0.286 -0.437 RESID 729 (K): -1.019 0.161 -0.732 -1.415 -1.374 0.106 RESID 730 (F): 2.538 -0.076 -1.612 -0.220 -0.079 0.442 RESID 731 (E): 0.140 0.206 -0.726 -1.637 0.758 0.356 RESID 732 (E): 0.516 0.146 -1.001 -0.872 0.010 -0.033 RESID 733 (E): 0.204 0.034 -1.097 -0.853 0.019 0.301 RESID 734 (R): 0.248 -0.223 -0.629 0.343 2.176 0.335 RESID 735 (A): 0.922 -0.130 -0.577 -1.059 -0.176 -0.459 RESID 736 (R): 0.559 -0.154 -0.898 -0.246 0.026 -0.394 RESID 737 (A): 0.295 0.022 -0.767 -1.978 0.139 0.359 RESID 738 (K): 4.060 -0.229 -0.329 -0.426 -1.453 -0.569 RESID 739 (W): -0.318 -0.362 0.225 0.801 0.411 0.054 RESID 740 (D): 0.142 -0.308 -1.187 -3.013 0.927 0.086 RESID 741 (T): 1.691 0.146 0.025 -1.454 0.642 -0.294 RESID 742 (A): 2.389 -0.210 -1.271 -0.668 -0.988 0.461 RESID 743 (N): -0.759 -0.030 -1.418 -2.048 -0.282 -0.432 RESID 744 (N): 1.289 -0.436 ----- -0.245 -0.846 0.364 RESID 745 (P): ----- 0.054 0.548 -0.944 -0.374 ----- RESID 749 (E): -0.145 0.092 -1.368 -2.401 0.062 -0.697 RESID 750 (A): 3.282 0.292 -0.501 -1.448 1.481 -0.065 RESID 751 (T): -0.078 0.247 -0.848 -2.092 1.143 -0.044 RESID 752 (S): 2.563 0.256 -0.822 -1.666 0.393 0.369 RESID 753 (T): 1.112 -0.239 0.218 -0.620 -0.531 0.680 RESID 754 (F): 3.602 -0.260 2.710 0.828 -1.240 0.154 RESID 755 (T): -2.344 -0.208 0.684 0.156 -2.075 -0.263 RESID 756 (N): -4.539 -0.256 -0.558 0.667 0.542 -0.472 RESID 757 (I): -1.340 -0.688 0.249 1.289 1.258 0.017 RESID 761 (G): -1.246 ----- -0.969 0.027 ----- -0.613 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 36 Average Difference: -0.203 +/- 1.894 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 40 Average Difference: 0.040 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 38 Average Difference: 0.588 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 39 Average Difference: 0.794 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 38 Average Difference: -0.163 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 36 Average Difference: 0.010 +/- 0.364 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.739 -2.639 RESID 717 (L): HA 4.130 4.130 4.106 0.024 RESID 717 (L): C 177.505 177.505 177.421 0.084 RESID 717 (L): CA 56.674 56.674 58.003 -1.329 RESID 717 (L): CB 41.853 41.853 41.505 0.348 RESID 717 (L): H 7.866 7.866 8.214 -0.348 RESID 718 (L): N 118.481 118.481 117.016 1.465 RESID 718 (L): HA 4.057 4.057 4.028 0.029 RESID 718 (L): C 177.643 177.643 178.807 -1.164 RESID 718 (L): CA 56.943 56.943 57.726 -0.783 RESID 718 (L): CB 41.735 41.735 41.136 0.599 RESID 718 (L): H 7.746 7.746 8.041 -0.295 RESID 719 (I): N 116.207 116.207 116.462 -0.255 RESID 719 (I): HA 3.911 3.911 3.879 0.032 RESID 719 (I): C 176.774 176.774 178.574 -1.800 RESID 719 (I): CA 62.960 62.960 62.593 0.367 RESID 719 (I): CB 38.219 38.219 37.129 1.090 RESID 719 (I): H 7.724 7.724 7.207 0.517 RESID 720 (T): N 114.581 114.581 116.562 -1.981 RESID 720 (T): HA 4.161 4.161 4.173 -0.012 RESID 720 (T): C 175.458 175.458 177.237 -1.779 RESID 720 (T): CA 64.390 64.390 65.587 -1.197 RESID 720 (T): CB 69.052 69.052 68.314 0.738 RESID 720 (T): H 7.802 7.802 8.280 -0.478 RESID 721 (I): N 119.805 119.805 121.550 -1.745 RESID 721 (I): HA 3.909 3.909 3.592 0.317 RESID 721 (I): C 176.102 176.102 178.243 -2.141 RESID 721 (I): CA 63.025 63.025 65.114 -2.089 RESID 721 (I): CB 38.104 38.104 37.508 0.596 RESID 721 (I): H 7.751 7.751 7.666 0.085 RESID 722 (H): N 118.760 118.760 118.301 0.459 RESID 722 (H): HA 4.615 4.615 4.336 0.279 RESID 722 (H): C 174.538 174.538 176.462 -1.924 RESID 722 (H): CA 57.344 57.344 58.217 -0.873 RESID 722 (H): CB 29.375 29.375 29.923 -0.548 RESID 722 (H): H 8.097 8.097 7.698 0.399 RESID 723 (D): N 117.884 117.884 115.903 1.981 RESID 723 (D): HA 4.594 4.594 5.002 -0.408 RESID 723 (D): C 176.829 176.829 176.279 0.550 RESID 723 (D): CA 54.176 54.176 54.650 -0.474 RESID 723 (D): CB 41.500 41.500 41.763 -0.263 RESID 723 (D): H 7.969 7.969 8.061 -0.092 RESID 724 (R): N 121.014 121.014 119.948 1.066 RESID 724 (R): HA 4.204 4.204 4.109 0.095 RESID 724 (R): C 177.662 177.662 177.571 0.091 RESID 724 (R): CA 56.819 56.819 59.088 -2.269 RESID 724 (R): CB 32.703 32.703 29.675 3.028 RESID 724 (R): H 8.216 8.216 7.817 0.399 RESID 725 (K): HA 4.135 4.135 4.162 -0.027 RESID 725 (K): C 178.127 178.127 178.034 0.093 RESID 725 (K): CA 57.747 57.747 58.738 -0.991 RESID 725 (K): CB 32.190 32.190 32.107 0.083 RESID 726 (E): HA 4.096 4.096 4.343 -0.247 RESID 726 (E): C 177.791 177.791 178.037 -0.246 RESID 726 (E): CA 58.406 58.406 57.523 0.883 RESID 726 (E): CB 29.340 29.340 29.881 -0.541 RESID 727 (F): N 118.859 118.859 120.747 -1.888 RESID 727 (F): HA 4.378 4.378 4.664 -0.286 RESID 727 (F): C 176.439 176.439 177.492 -1.053 RESID 727 (F): CA 59.332 59.332 59.897 -0.565 RESID 727 (F): CB 39.160 39.160 40.157 -0.998 RESID 727 (F): H 7.922 7.922 8.343 -0.421 RESID 728 (A): N 122.111 122.111 122.152 -0.041 RESID 728 (A): HA 4.158 4.158 3.987 0.171 RESID 728 (A): C 178.542 178.542 178.962 -0.420 RESID 728 (A): CA 54.083 54.083 54.847 -0.764 RESID 728 (A): CB 18.409 18.409 17.854 0.555 RESID 728 (A): H 7.970 7.970 7.941 0.029 RESID 729 (K): N 117.588 117.588 119.235 -1.647 RESID 729 (K): HA 4.096 4.096 4.141 -0.045 RESID 729 (K): C 177.664 177.664 178.059 -0.395 RESID 729 (K): CA 56.930 56.930 58.291 -1.361 RESID 729 (K): CB 30.515 30.515 31.836 -1.321 RESID 729 (K): H 7.792 7.792 7.756 0.036 RESID 730 (F): N 119.916 119.916 116.532 3.384 RESID 730 (F): HA 4.379 4.379 4.218 0.161 RESID 730 (F): C 176.732 176.732 177.670 -0.938 RESID 730 (F): CA 59.753 59.753 61.382 -1.629 RESID 730 (F): CB 39.010 39.010 39.280 -0.270 RESID 730 (F): H 7.874 7.874 7.886 -0.012 RESID 731 (E): N 119.398 119.398 119.202 0.196 RESID 731 (E): HA 4.065 4.065 3.855 0.210 RESID 731 (E): C 177.920 177.920 178.667 -0.747 RESID 731 (E): CA 57.825 57.825 59.297 -1.472 RESID 731 (E): CB 29.349 29.349 28.642 0.707 RESID 731 (E): H 8.178 8.178 7.658 0.520 RESID 732 (E): N 120.386 120.386 120.159 0.227 RESID 732 (E): HA 4.050 4.050 3.947 0.103 RESID 732 (E): C 178.097 178.097 179.116 -1.019 RESID 732 (E): CA 58.307 58.307 59.362 -1.055 RESID 732 (E): CB 29.388 29.388 29.192 0.196 RESID 732 (E): H 8.117 8.117 8.563 -0.446 RESID 733 (E): N 119.473 119.473 119.184 0.289 RESID 733 (E): HA 4.056 4.056 4.032 0.024 RESID 733 (E): C 177.228 177.228 179.031 -1.803 RESID 733 (E): CA 58.298 58.298 59.281 -0.983 RESID 733 (E): CB 29.447 29.447 29.360 0.087 RESID 733 (E): H 8.130 8.130 7.772 0.358 RESID 734 (R): N 118.929 118.929 118.280 0.649 RESID 734 (R): HA 4.029 4.029 4.251 -0.222 RESID 734 (R): C 177.402 177.402 178.548 -1.146 RESID 734 (R): CA 58.400 58.400 57.624 0.776 RESID 734 (R): CB 32.170 32.170 29.763 2.407 RESID 734 (R): H 8.032 8.032 7.664 0.368 RESID 735 (A): N 121.514 121.514 122.472 -0.958 RESID 735 (A): HA 4.129 4.129 4.204 -0.075 RESID 735 (A): C 179.108 179.108 179.550 -0.442 RESID 735 (A): CA 53.559 53.559 55.123 -1.564 RESID 735 (A): CB 18.561 18.561 18.453 0.108 RESID 735 (A): H 7.853 7.853 8.700 -0.847 RESID 736 (R): N 117.944 117.944 119.030 -1.086 RESID 736 (R): HA 4.110 4.110 4.284 -0.174 RESID 736 (R): C 176.643 176.643 178.061 -1.418 RESID 736 (R): CA 56.737 56.737 58.260 -1.523 RESID 736 (R): CB 30.573 30.573 30.303 0.270 RESID 736 (R): H 7.850 7.850 8.558 -0.708 RESID 737 (A): N 122.381 122.381 121.125 1.256 RESID 737 (A): HA 4.151 4.151 4.226 -0.075 RESID 737 (A): C 177.640 177.640 178.599 -0.959 RESID 737 (A): CA 52.770 52.770 54.374 -1.604 RESID 737 (A): CB 18.747 18.747 18.784 -0.037 RESID 737 (A): H 7.776 7.776 7.767 0.009 RESID 738 (K): N 118.327 118.327 113.834 4.493 RESID 738 (K): HA 4.159 4.159 4.410 -0.251 RESID 738 (K): C 176.483 176.483 176.574 -0.091 RESID 738 (K): CA 56.468 56.468 56.220 0.248 RESID 738 (K): CB 32.526 32.526 34.756 -2.230 RESID 738 (K): H 7.838 7.838 7.709 0.129 RESID 739 (W): N 120.598 120.598 121.405 -0.807 RESID 739 (W): HA 4.601 4.601 4.964 -0.363 RESID 739 (W): C 175.904 175.904 175.441 0.463 RESID 739 (W): CA 56.947 56.947 56.250 0.697 RESID 739 (W): CB 29.521 29.521 29.610 -0.089 RESID 739 (W): H 7.958 7.958 8.624 -0.666 RESID 740 (D): N 121.214 121.214 120.999 0.215 RESID 740 (D): HA 4.151 4.151 4.367 -0.216 RESID 740 (D): C 176.626 176.626 177.475 -0.849 RESID 740 (D): CA 54.173 54.173 57.542 -3.369 RESID 740 (D): CB 40.971 40.971 40.298 0.673 RESID 740 (D): H 8.248 8.248 8.437 -0.189 RESID 741 (T): N 113.708 113.708 112.864 0.844 RESID 741 (T): HA 4.221 4.221 4.161 0.060 RESID 741 (T): C 174.851 174.851 174.624 0.227 RESID 741 (T): CA 62.439 62.439 63.719 -1.280 RESID 741 (T): CB 69.255 69.255 68.593 0.662 RESID 741 (T): H 7.945 7.945 8.155 -0.210 RESID 742 (A): N 124.543 124.543 122.871 1.672 RESID 742 (A): HA 4.196 4.196 4.428 -0.232 RESID 742 (A): C 177.509 177.509 179.023 -1.514 RESID 742 (A): CA 52.953 52.953 54.099 -1.147 RESID 742 (A): CB 18.949 18.949 19.175 -0.226 RESID 742 (A): H 8.113 8.113 7.403 0.710 RESID 743 (N): N 116.039 116.039 116.114 -0.075 RESID 743 (N): HA 4.599 4.599 4.691 -0.092 RESID 743 (N): C 174.330 174.330 175.564 -1.234 RESID 743 (N): CA 52.868 52.868 54.967 -2.099 RESID 743 (N): CB 38.995 38.995 39.727 -0.732 RESID 743 (N): H 8.055 8.055 8.359 -0.304 RESID 744 (N): N 119.625 119.625 118.310 1.315 RESID 744 (N): HA 4.608 4.608 5.146 -0.538 RESID 744 (N): CA 50.940 50.940 51.102 -0.163 RESID 744 (N): CB 38.798 38.798 40.603 -1.805 RESID 744 (N): H 8.015 8.015 7.580 0.435 RESID 745 (P): HA 4.372 4.372 4.344 0.028 RESID 745 (P): C 177.196 177.196 176.732 0.464 RESID 745 (P): CA 63.583 63.583 64.487 -0.904 RESID 745 (P): CB 31.888 31.888 32.308 -0.420 RESID 749 (E): N 121.140 121.140 120.433 0.707 RESID 749 (E): HA 4.206 4.206 4.175 0.031 RESID 749 (E): C 176.764 176.764 177.954 -1.190 RESID 749 (E): CA 56.698 56.698 58.755 -2.057 RESID 749 (E): CB 29.784 29.784 29.628 0.156 RESID 749 (E): H 8.215 8.215 8.798 -0.583 RESID 750 (A): N 124.506 124.506 121.908 2.598 RESID 750 (A): HA 4.276 4.276 4.500 -0.224 RESID 750 (A): C 178.054 178.054 178.914 -0.860 RESID 750 (A): CA 53.011 53.011 54.161 -1.150 RESID 750 (A): CB 19.021 19.021 18.008 1.013 RESID 750 (A): H 8.335 8.335 8.373 -0.038 RESID 751 (T): N 111.925 111.925 115.212 -3.287 RESID 751 (T): HA 4.225 4.225 4.507 -0.282 RESID 751 (T): C 175.137 175.137 176.422 -1.285 RESID 751 (T): CA 62.508 62.508 65.727 -3.219 RESID 751 (T): CB 69.600 69.600 68.296 1.304 RESID 751 (T): H 8.007 8.007 7.659 0.348 RESID 752 (S): N 117.676 117.676 116.334 1.342 RESID 752 (S): HA 4.567 4.567 4.371 0.196 RESID 752 (S): C 174.881 174.881 175.607 -0.726 RESID 752 (S): CA 58.856 58.856 61.336 -2.479 RESID 752 (S): CB 63.705 63.705 62.832 0.873 RESID 752 (S): H 8.156 8.156 7.651 0.505 RESID 753 (T): N 116.343 116.343 115.250 1.093 RESID 753 (T): HA 4.126 4.126 4.092 0.034 RESID 753 (T): C 174.555 174.555 174.840 -0.285 RESID 753 (T): CA 62.889 62.889 64.347 -1.458 RESID 753 (T): CB 69.292 69.292 69.294 -0.002 RESID 753 (T): H 8.042 8.042 7.940 0.102 RESID 754 (F): N 120.983 120.983 122.050 -1.067 RESID 754 (F): HA 4.567 4.567 4.924 -0.357 RESID 754 (F): C 175.956 175.956 175.385 0.571 RESID 754 (F): CA 58.289 58.289 56.575 1.714 RESID 754 (F): CB 39.222 39.222 39.458 -0.236 RESID 754 (F): H 8.163 8.163 8.579 -0.416 RESID 755 (T): N 114.474 114.474 119.361 -4.887 RESID 755 (T): HA 4.159 4.159 4.461 -0.302 RESID 755 (T): C 174.168 174.168 175.191 -1.023 RESID 755 (T): CA 62.446 62.446 64.602 -2.156 RESID 755 (T): CB 69.403 69.403 69.332 0.071 RESID 755 (T): H 7.943 7.943 8.484 -0.541 RESID 756 (N): N 120.598 120.598 120.576 0.022 RESID 756 (N): HA 4.599 4.599 4.719 -0.120 RESID 756 (N): C 175.438 175.438 174.330 1.108 RESID 756 (N): CA 53.625 53.625 53.512 0.113 RESID 756 (N): CB 38.852 38.852 37.224 1.627 RESID 756 (N): H 8.254 8.254 8.358 -0.104 RESID 757 (I): N 119.988 119.988 121.058 -1.070 RESID 757 (I): HA 4.133 4.133 4.428 -0.295 RESID 757 (I): C 176.180 176.180 176.542 -0.362 RESID 757 (I): CA 61.607 61.607 61.936 -0.329 RESID 757 (I): CB 38.526 38.526 39.496 -0.970 RESID 757 (I): H 7.988 7.988 8.396 -0.408 RESID 761 (G): N 109.795 109.795 111.939 -2.144 RESID 761 (G): C 173.400 173.400 174.267 -0.867 RESID 761 (G): CA 45.241 45.241 45.636 -0.395 RESID 761 (G): H 8.038 8.038 8.472 -0.434 N HA C CA CB H RESID 718 (L): 1.465 0.029 -1.164 -0.783 0.599 -0.295 RESID 719 (I): -0.255 0.032 -1.800 0.367 1.090 0.517 RESID 720 (T): -1.981 -0.012 -1.779 -1.197 0.738 -0.478 RESID 721 (I): -1.745 0.317 -2.141 -2.089 0.596 0.085 RESID 722 (H): 0.459 0.279 -1.924 -0.873 -0.548 0.399 RESID 723 (D): 1.981 -0.408 0.550 -0.474 -0.263 -0.092 RESID 724 (R): 1.066 0.095 0.091 -2.269 3.028 0.399 RESID 725 (K): ----- -0.027 0.093 -0.991 0.083 ----- RESID 726 (E): ----- -0.247 -0.246 0.883 -0.541 ----- RESID 727 (F): -1.888 -0.286 -1.053 -0.565 -0.998 -0.421 RESID 728 (A): -0.041 0.171 -0.420 -0.764 0.555 0.029 RESID 729 (K): -1.647 -0.045 -0.395 -1.361 -1.321 0.036 RESID 730 (F): 3.384 0.161 -0.938 -1.629 -0.270 -0.012 RESID 731 (E): 0.196 0.210 -0.747 -1.472 0.707 0.520 RESID 732 (E): 0.227 0.103 -1.019 -1.055 0.196 -0.446 RESID 733 (E): 0.289 0.024 -1.803 -0.983 0.087 0.358 RESID 734 (R): 0.649 -0.222 -1.146 0.776 2.407 0.368 RESID 735 (A): -0.958 -0.075 -0.442 -1.564 0.108 -0.847 RESID 736 (R): -1.086 -0.174 -1.418 -1.523 0.270 -0.708 RESID 737 (A): 1.256 -0.075 -0.959 -1.604 -0.037 0.009 RESID 738 (K): 4.493 -0.251 -0.091 0.248 -2.230 0.129 RESID 739 (W): -0.807 -0.363 0.463 0.697 -0.089 -0.666 RESID 740 (D): 0.215 -0.216 -0.849 -3.369 0.673 -0.189 RESID 741 (T): 0.844 0.060 0.227 -1.280 0.662 -0.210 RESID 742 (A): 1.672 -0.232 -1.514 -1.147 -0.226 0.710 RESID 743 (N): -0.075 -0.092 -1.234 -2.099 -0.732 -0.304 RESID 744 (N): 1.315 -0.538 ----- -0.163 -1.805 0.435 RESID 745 (P): ----- 0.028 0.464 -0.904 -0.420 ----- RESID 749 (E): 0.707 0.031 -1.190 -2.057 0.156 -0.583 RESID 750 (A): 2.598 -0.224 -0.860 -1.150 1.013 -0.038 RESID 751 (T): -3.287 -0.282 -1.285 -3.219 1.304 0.348 RESID 752 (S): 1.342 0.196 -0.726 -2.479 0.873 0.505 RESID 753 (T): 1.093 0.034 -0.285 -1.458 -0.002 0.102 RESID 754 (F): -1.067 -0.357 0.571 1.714 -0.236 -0.416 RESID 755 (T): -4.887 -0.302 -1.023 -2.156 0.071 -0.541 RESID 756 (N): 0.022 -0.120 1.108 0.113 1.627 -0.104 RESID 757 (I): -1.070 -0.295 -0.362 -0.329 -0.970 -0.408 RESID 761 (G): -2.144 ----- -0.867 -0.395 ----- -0.434 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 36 Average Difference: 0.008 +/- 1.862 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 40 Average Difference: 0.083 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 38 Average Difference: 0.685 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 39 Average Difference: 1.024 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 38 Average Difference: -0.171 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 36 Average Difference: 0.072 +/- 0.409 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 717 (L): N 120.100 120.100 122.443 -2.343 RESID 717 (L): HA 4.130 4.130 4.414 -0.284 RESID 717 (L): C 177.505 177.505 177.620 -0.115 RESID 717 (L): CA 56.674 56.674 57.318 -0.644 RESID 717 (L): CB 41.853 41.853 41.535 0.318 RESID 717 (L): H 7.866 7.866 7.888 -0.022 RESID 718 (L): N 118.481 118.481 118.978 -0.497 RESID 718 (L): HA 4.057 4.057 4.073 -0.016 RESID 718 (L): C 177.643 177.643 179.007 -1.364 RESID 718 (L): CA 56.943 56.943 58.787 -1.844 RESID 718 (L): CB 41.735 41.735 40.620 1.115 RESID 718 (L): H 7.746 7.746 8.086 -0.340 RESID 719 (I): N 116.207 116.207 116.689 -0.482 RESID 719 (I): HA 3.911 3.911 3.792 0.119 RESID 719 (I): C 176.774 176.774 178.436 -1.662 RESID 719 (I): CA 62.960 62.960 63.661 -0.701 RESID 719 (I): CB 38.219 38.219 36.608 1.611 RESID 719 (I): H 7.724 7.724 7.882 -0.158 RESID 720 (T): N 114.581 114.581 116.778 -2.197 RESID 720 (T): HA 4.161 4.161 4.109 0.052 RESID 720 (T): C 175.458 175.458 177.079 -1.621 RESID 720 (T): CA 64.390 64.390 66.590 -2.200 RESID 720 (T): CB 69.052 69.052 68.747 0.305 RESID 720 (T): H 7.802 7.802 7.739 0.063 RESID 721 (I): N 119.805 119.805 120.756 -0.951 RESID 721 (I): HA 3.909 3.909 3.616 0.293 RESID 721 (I): C 176.102 176.102 177.639 -1.537 RESID 721 (I): CA 63.025 63.025 66.077 -3.052 RESID 721 (I): CB 38.104 38.104 37.842 0.262 RESID 721 (I): H 7.751 7.751 8.571 -0.820 RESID 722 (H): N 118.760 118.760 118.075 0.685 RESID 722 (H): HA 4.615 4.615 4.382 0.233 RESID 722 (H): C 174.538 174.538 177.648 -3.110 RESID 722 (H): CA 57.344 57.344 59.994 -2.650 RESID 722 (H): CB 29.375 29.375 29.690 -0.315 RESID 722 (H): H 8.097 8.097 7.652 0.445 RESID 723 (D): N 117.884 117.884 119.559 -1.675 RESID 723 (D): HA 4.594 4.594 4.720 -0.126 RESID 723 (D): C 176.829 176.829 177.675 -0.846 RESID 723 (D): CA 54.176 54.176 56.558 -2.382 RESID 723 (D): CB 41.500 41.500 41.121 0.379 RESID 723 (D): H 7.969 7.969 7.974 -0.005 RESID 724 (R): N 121.014 121.014 119.773 1.241 RESID 724 (R): HA 4.204 4.204 4.032 0.172 RESID 724 (R): C 177.662 177.662 177.785 -0.123 RESID 724 (R): CA 56.819 56.819 59.294 -2.475 RESID 724 (R): CB 32.703 32.703 30.104 2.599 RESID 724 (R): H 8.216 8.216 8.117 0.099 RESID 725 (K): HA 4.135 4.135 4.134 0.001 RESID 725 (K): C 178.127 178.127 178.163 -0.036 RESID 725 (K): CA 57.747 57.747 59.041 -1.294 RESID 725 (K): CB 32.190 32.190 32.122 0.068 RESID 726 (E): HA 4.096 4.096 4.282 -0.186 RESID 726 (E): C 177.791 177.791 178.528 -0.737 RESID 726 (E): CA 58.406 58.406 58.276 0.130 RESID 726 (E): CB 29.340 29.340 29.982 -0.642 RESID 727 (F): N 118.859 118.859 119.854 -0.995 RESID 727 (F): HA 4.378 4.378 4.332 0.046 RESID 727 (F): C 176.439 176.439 177.523 -1.084 RESID 727 (F): CA 59.332 59.332 59.804 -0.472 RESID 727 (F): CB 39.160 39.160 39.503 -0.343 RESID 727 (F): H 7.922 7.922 8.232 -0.310 RESID 728 (A): N 122.111 122.111 121.618 0.493 RESID 728 (A): HA 4.158 4.158 3.885 0.273 RESID 728 (A): C 178.542 178.542 179.032 -0.490 RESID 728 (A): CA 54.083 54.083 54.767 -0.684 RESID 728 (A): CB 18.409 18.409 17.792 0.617 RESID 728 (A): H 7.970 7.970 8.048 -0.078 RESID 729 (K): N 117.588 117.588 119.541 -1.953 RESID 729 (K): HA 4.096 4.096 4.064 0.032 RESID 729 (K): C 177.664 177.664 178.750 -1.086 RESID 729 (K): CA 56.930 56.930 58.731 -1.801 RESID 729 (K): CB 30.515 30.515 32.035 -1.520 RESID 729 (K): H 7.792 7.792 7.850 -0.058 RESID 730 (F): N 119.916 119.916 117.566 2.350 RESID 730 (F): HA 4.379 4.379 4.642 -0.263 RESID 730 (F): C 176.732 176.732 178.034 -1.302 RESID 730 (F): CA 59.753 59.753 60.760 -1.007 RESID 730 (F): CB 39.010 39.010 39.319 -0.309 RESID 730 (F): H 7.874 7.874 8.176 -0.302 RESID 731 (E): N 119.398 119.398 118.786 0.612 RESID 731 (E): HA 4.065 4.065 3.932 0.133 RESID 731 (E): C 177.920 177.920 178.797 -0.877 RESID 731 (E): CA 57.825 57.825 59.328 -1.503 RESID 731 (E): CB 29.349 29.349 28.875 0.475 RESID 731 (E): H 8.178 8.178 7.610 0.568 RESID 732 (E): N 120.386 120.386 119.741 0.645 RESID 732 (E): HA 4.050 4.050 3.945 0.105 RESID 732 (E): C 178.097 178.097 178.983 -0.886 RESID 732 (E): CA 58.307 58.307 59.379 -1.072 RESID 732 (E): CB 29.388 29.388 29.390 -0.002 RESID 732 (E): H 8.117 8.117 8.616 -0.499 RESID 733 (E): N 119.473 119.473 118.937 0.536 RESID 733 (E): HA 4.056 4.056 3.942 0.114 RESID 733 (E): C 177.228 177.228 178.453 -1.225 RESID 733 (E): CA 58.298 58.298 59.712 -1.414 RESID 733 (E): CB 29.447 29.447 29.361 0.086 RESID 733 (E): H 8.130 8.130 7.588 0.542 RESID 734 (R): N 118.929 118.929 117.574 1.355 RESID 734 (R): HA 4.029 4.029 4.212 -0.183 RESID 734 (R): C 177.402 177.402 178.477 -1.075 RESID 734 (R): CA 58.400 58.400 57.648 0.752 RESID 734 (R): CB 32.170 32.170 29.417 2.753 RESID 734 (R): H 8.032 8.032 7.464 0.568 RESID 735 (A): N 121.514 121.514 122.071 -0.557 RESID 735 (A): HA 4.129 4.129 4.212 -0.083 RESID 735 (A): C 179.108 179.108 179.655 -0.547 RESID 735 (A): CA 53.559 53.559 54.798 -1.239 RESID 735 (A): CB 18.561 18.561 18.561 0.000 RESID 735 (A): H 7.853 7.853 8.576 -0.723 RESID 736 (R): N 117.944 117.944 117.383 0.561 RESID 736 (R): HA 4.110 4.110 4.255 -0.145 RESID 736 (R): C 176.643 176.643 177.826 -1.183 RESID 736 (R): CA 56.737 56.737 57.462 -0.725 RESID 736 (R): CB 30.573 30.573 30.560 0.013 RESID 736 (R): H 7.850 7.850 8.550 -0.700 RESID 737 (A): N 122.381 122.381 122.266 0.115 RESID 737 (A): HA 4.151 4.151 4.136 0.015 RESID 737 (A): C 177.640 177.640 178.808 -1.168 RESID 737 (A): CA 52.770 52.770 54.649 -1.879 RESID 737 (A): CB 18.747 18.747 18.750 -0.003 RESID 737 (A): H 7.776 7.776 7.428 0.348 RESID 738 (K): N 118.327 118.327 113.195 5.132 RESID 738 (K): HA 4.159 4.159 4.427 -0.268 RESID 738 (K): C 176.483 176.483 176.864 -0.381 RESID 738 (K): CA 56.468 56.468 56.299 0.169 RESID 738 (K): CB 32.526 32.526 34.320 -1.794 RESID 738 (K): H 7.838 7.838 8.008 -0.170 RESID 739 (W): N 120.598 120.598 121.709 -1.111 RESID 739 (W): HA 4.601 4.601 4.952 -0.351 RESID 739 (W): C 175.904 175.904 175.512 0.392 RESID 739 (W): CA 56.947 56.947 56.120 0.827 RESID 739 (W): CB 29.521 29.521 29.205 0.316 RESID 739 (W): H 7.958 7.958 7.805 0.153 RESID 740 (D): N 121.214 121.214 120.618 0.596 RESID 740 (D): HA 4.151 4.151 4.311 -0.160 RESID 740 (D): C 176.626 176.626 177.521 -0.895 RESID 740 (D): CA 54.173 54.173 57.554 -3.381 RESID 740 (D): CB 40.971 40.971 40.136 0.835 RESID 740 (D): H 8.248 8.248 8.253 -0.005 RESID 741 (T): N 113.708 113.708 113.123 0.585 RESID 741 (T): HA 4.221 4.221 4.141 0.080 RESID 741 (T): C 174.851 174.851 174.862 -0.011 RESID 741 (T): CA 62.439 62.439 63.855 -1.416 RESID 741 (T): CB 69.255 69.255 68.938 0.317 RESID 741 (T): H 7.945 7.945 8.220 -0.275 RESID 742 (A): N 124.543 124.543 122.656 1.887 RESID 742 (A): HA 4.196 4.196 4.423 -0.227 RESID 742 (A): C 177.509 177.509 179.153 -1.644 RESID 742 (A): CA 52.953 52.953 54.137 -1.184 RESID 742 (A): CB 18.949 18.949 19.332 -0.384 RESID 742 (A): H 8.113 8.113 7.640 0.473 RESID 743 (N): N 116.039 116.039 115.079 0.960 RESID 743 (N): HA 4.599 4.599 4.810 -0.211 RESID 743 (N): C 174.330 174.330 175.417 -1.087 RESID 743 (N): CA 52.868 52.868 54.518 -1.650 RESID 743 (N): CB 38.995 38.995 40.589 -1.594 RESID 743 (N): H 8.055 8.055 8.365 -0.310 RESID 744 (N): N 119.625 119.625 119.161 0.464 RESID 744 (N): HA 4.608 4.608 5.108 -0.500 RESID 744 (N): CA 50.940 50.940 51.301 -0.361 RESID 744 (N): CB 38.798 38.798 39.995 -1.196 RESID 744 (N): H 8.015 8.015 7.665 0.350 RESID 745 (P): HA 4.372 4.372 4.340 0.032 RESID 745 (P): C 177.196 177.196 177.154 0.042 RESID 745 (P): CA 63.583 63.583 64.453 -0.870 RESID 745 (P): CB 31.888 31.888 32.218 -0.330 RESID 749 (E): N 121.140 121.140 120.567 0.573 RESID 749 (E): HA 4.206 4.206 4.076 0.130 RESID 749 (E): C 176.764 176.764 177.184 -0.420 RESID 749 (E): CA 56.698 56.698 59.202 -2.504 RESID 749 (E): CB 29.784 29.784 29.342 0.442 RESID 749 (E): H 8.215 8.215 8.860 -0.645 RESID 750 (A): N 124.506 124.506 120.022 4.484 RESID 750 (A): HA 4.276 4.276 4.338 -0.062 RESID 750 (A): C 178.054 178.054 178.648 -0.594 RESID 750 (A): CA 53.011 53.011 54.148 -1.137 RESID 750 (A): CB 19.021 19.021 18.046 0.975 RESID 750 (A): H 8.335 8.335 8.517 -0.182 RESID 751 (T): N 111.925 111.925 113.197 -1.272 RESID 751 (T): HA 4.225 4.225 4.391 -0.166 RESID 751 (T): C 175.137 175.137 175.824 -0.687 RESID 751 (T): CA 62.508 62.508 64.988 -2.480 RESID 751 (T): CB 69.600 69.600 69.095 0.505 RESID 751 (T): H 8.007 8.007 7.915 0.092 RESID 752 (S): N 117.676 117.676 116.662 1.014 RESID 752 (S): HA 4.567 4.567 4.392 0.175 RESID 752 (S): C 174.881 174.881 176.237 -1.356 RESID 752 (S): CA 58.856 58.856 61.248 -2.392 RESID 752 (S): CB 63.705 63.705 63.579 0.126 RESID 752 (S): H 8.156 8.156 7.904 0.252 RESID 753 (T): N 116.343 116.343 115.307 1.036 RESID 753 (T): HA 4.126 4.126 4.323 -0.197 RESID 753 (T): C 174.555 174.555 174.665 -0.110 RESID 753 (T): CA 62.889 62.889 62.613 0.276 RESID 753 (T): CB 69.292 69.292 69.608 -0.316 RESID 753 (T): H 8.042 8.042 8.029 0.013 RESID 754 (F): N 120.983 120.983 121.694 -0.711 RESID 754 (F): HA 4.567 4.567 4.471 0.096 RESID 754 (F): C 175.956 175.956 175.221 0.735 RESID 754 (F): CA 58.289 58.289 58.028 0.261 RESID 754 (F): CB 39.222 39.222 37.488 1.734 RESID 754 (F): H 8.163 8.163 7.832 0.331 RESID 755 (T): N 114.474 114.474 114.369 0.105 RESID 755 (T): HA 4.159 4.159 4.088 0.071 RESID 755 (T): C 174.168 174.168 174.224 -0.056 RESID 755 (T): CA 62.446 62.446 61.654 0.792 RESID 755 (T): CB 69.403 69.403 70.171 -0.768 RESID 755 (T): H 7.943 7.943 7.903 0.040 RESID 756 (N): N 120.598 120.598 119.295 1.303 RESID 756 (N): HA 4.599 4.599 4.299 0.300 RESID 756 (N): C 175.438 175.438 174.217 1.221 RESID 756 (N): CA 53.625 53.625 53.836 -0.211 RESID 756 (N): CB 38.852 38.852 37.900 0.952 RESID 756 (N): H 8.254 8.254 7.713 0.541 RESID 757 (I): N 119.988 119.988 121.658 -1.670 RESID 757 (I): HA 4.133 4.133 4.139 -0.006 RESID 757 (I): C 176.180 176.180 175.888 0.292 RESID 757 (I): CA 61.607 61.607 62.081 -0.474 RESID 757 (I): CB 38.526 38.526 38.712 -0.186 RESID 757 (I): H 7.988 7.988 8.422 -0.434 RESID 761 (G): N 109.795 109.795 110.817 -1.022 RESID 761 (G): C 173.400 173.400 174.133 -0.733 RESID 761 (G): CA 45.241 45.241 45.008 0.233 RESID 761 (G): H 8.038 8.038 8.365 -0.327 N HA C CA CB H RESID 718 (L): -0.497 -0.016 -1.364 -1.844 1.115 -0.340 RESID 719 (I): -0.482 0.119 -1.662 -0.701 1.611 -0.158 RESID 720 (T): -2.197 0.052 -1.621 -2.200 0.305 0.063 RESID 721 (I): -0.951 0.293 -1.537 -3.052 0.262 -0.820 RESID 722 (H): 0.685 0.233 -3.110 -2.650 -0.315 0.445 RESID 723 (D): -1.675 -0.126 -0.846 -2.382 0.379 -0.005 RESID 724 (R): 1.241 0.172 -0.123 -2.475 2.599 0.099 RESID 725 (K): ----- 0.001 -0.036 -1.294 0.068 ----- RESID 726 (E): ----- -0.186 -0.737 0.130 -0.642 ----- RESID 727 (F): -0.995 0.046 -1.084 -0.472 -0.343 -0.310 RESID 728 (A): 0.493 0.273 -0.490 -0.684 0.617 -0.078 RESID 729 (K): -1.953 0.032 -1.086 -1.801 -1.520 -0.058 RESID 730 (F): 2.350 -0.263 -1.302 -1.007 -0.309 -0.302 RESID 731 (E): 0.612 0.133 -0.877 -1.503 0.475 0.568 RESID 732 (E): 0.645 0.105 -0.886 -1.072 -0.002 -0.499 RESID 733 (E): 0.536 0.114 -1.225 -1.414 0.086 0.542 RESID 734 (R): 1.355 -0.183 -1.075 0.752 2.753 0.568 RESID 735 (A): -0.557 -0.083 -0.547 -1.239 0.000 -0.723 RESID 736 (R): 0.561 -0.145 -1.183 -0.725 0.013 -0.700 RESID 737 (A): 0.115 0.015 -1.168 -1.879 -0.003 0.348 RESID 738 (K): 5.132 -0.268 -0.381 0.169 -1.794 -0.170 RESID 739 (W): -1.111 -0.351 0.392 0.827 0.316 0.153 RESID 740 (D): 0.596 -0.160 -0.895 -3.381 0.835 -0.005 RESID 741 (T): 0.585 0.080 -0.011 -1.416 0.317 -0.275 RESID 742 (A): 1.887 -0.227 -1.644 -1.184 -0.384 0.473 RESID 743 (N): 0.960 -0.211 -1.087 -1.650 -1.594 -0.310 RESID 744 (N): 0.464 -0.500 ----- -0.361 -1.196 0.350 RESID 745 (P): ----- 0.032 0.042 -0.870 -0.330 ----- RESID 749 (E): 0.573 0.130 -0.420 -2.504 0.442 -0.645 RESID 750 (A): 4.484 -0.062 -0.594 -1.137 0.975 -0.182 RESID 751 (T): -1.272 -0.166 -0.687 -2.480 0.505 0.092 RESID 752 (S): 1.014 0.175 -1.356 -2.392 0.126 0.252 RESID 753 (T): 1.036 -0.197 -0.110 0.276 -0.316 0.013 RESID 754 (F): -0.711 0.096 0.735 0.261 1.734 0.331 RESID 755 (T): 0.105 0.071 -0.056 0.792 -0.768 0.040 RESID 756 (N): 1.303 0.300 1.221 -0.211 0.952 0.541 RESID 757 (I): -1.670 -0.006 0.292 -0.474 -0.186 -0.434 RESID 761 (G): -1.022 ----- -0.733 0.233 ----- -0.327 DATA CS_STAT_INFO N RMS: 1.614 ppm Count: 36 Average Difference: -0.258 +/- 1.616 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 40 Average Difference: 0.029 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 38 Average Difference: 0.720 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 39 Average Difference: 1.119 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 38 Average Difference: -0.187 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 36 Average Difference: 0.041 +/- 0.388 ppm