For BMRB entry 17930: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.018 -3.020 RESID 717 (L): HA 4.130 4.130 4.190 -0.060 RESID 717 (L): C 177.845 177.845 177.872 -0.027 RESID 717 (L): CA 56.674 56.674 57.295 -0.621 RESID 717 (L): CB 41.924 41.924 41.172 0.752 RESID 717 (L): H 7.838 7.838 8.027 -0.189 RESID 718 (L): N 118.244 118.244 116.361 1.883 RESID 718 (L): HA 4.057 4.057 4.081 -0.024 RESID 718 (L): C 177.838 177.838 178.339 -0.501 RESID 718 (L): CA 56.943 56.943 57.232 -0.289 RESID 718 (L): CB 41.806 41.806 41.487 0.319 RESID 718 (L): H 7.727 7.727 7.959 -0.232 RESID 719 (I): N 116.296 116.296 115.849 0.447 RESID 719 (I): HA 3.911 3.911 4.280 -0.369 RESID 719 (I): C 176.887 176.887 178.040 -1.153 RESID 719 (I): CA 62.960 62.960 60.992 1.968 RESID 719 (I): CB 38.219 38.219 38.026 0.193 RESID 719 (I): H 7.738 7.738 7.638 0.100 RESID 720 (T): N 114.599 114.599 117.283 -2.684 RESID 720 (T): HA 4.161 4.161 4.197 -0.036 RESID 720 (T): C 175.578 175.578 176.397 -0.819 RESID 720 (T): CA 64.390 64.390 65.510 -1.120 RESID 720 (T): CB 69.027 69.027 68.617 0.410 RESID 720 (T): H 7.803 7.803 8.107 -0.304 RESID 721 (I): N 119.767 119.767 121.384 -1.617 RESID 721 (I): HA 3.909 3.909 3.619 0.290 RESID 721 (I): C 176.119 176.119 177.177 -1.058 RESID 721 (I): CA 63.025 63.025 65.884 -2.859 RESID 721 (I): CB 38.134 38.134 37.542 0.592 RESID 721 (I): H 7.786 7.786 7.577 0.209 RESID 722 (H): N 118.437 118.437 118.750 -0.313 RESID 722 (H): HA 4.615 4.615 4.276 0.339 RESID 722 (H): CA 57.344 57.344 59.722 -2.378 RESID 722 (H): CB 29.375 29.375 30.097 -0.722 RESID 722 (H): H 8.134 8.134 7.707 0.427 RESID 723 (D): N 118.080 118.080 118.731 -0.651 RESID 723 (D): HA 4.594 4.594 4.602 -0.008 RESID 723 (D): C 176.711 176.711 178.246 -1.535 RESID 723 (D): CA 54.176 54.176 57.008 -2.832 RESID 723 (D): CB 41.480 41.480 40.925 0.555 RESID 723 (D): H 8.025 8.025 7.692 0.333 RESID 724 (R): N 120.693 120.693 121.458 -0.765 RESID 724 (R): HA 4.204 4.204 4.041 0.163 RESID 724 (R): C 177.662 177.662 178.172 -0.510 RESID 724 (R): CA 56.819 56.819 59.829 -3.010 RESID 724 (R): CB 32.703 32.703 30.265 2.438 RESID 724 (R): H 8.219 8.219 8.343 -0.124 RESID 725 (K): N 121.792 121.792 116.476 5.316 RESID 725 (K): HA 4.140 4.140 4.248 -0.108 RESID 725 (K): C 178.127 178.127 178.764 -0.637 RESID 725 (K): CA 57.637 57.637 58.591 -0.954 RESID 725 (K): CB 32.190 32.190 32.233 -0.042 RESID 725 (K): H 8.493 8.493 7.654 0.839 RESID 726 (E): N 119.285 119.285 118.992 0.293 RESID 726 (E): HA 4.096 4.096 4.201 -0.105 RESID 726 (E): C 177.688 177.688 178.147 -0.459 RESID 726 (E): CA 58.406 58.406 58.864 -0.458 RESID 726 (E): CB 29.340 29.340 29.747 -0.407 RESID 726 (E): H 8.716 8.716 7.554 1.162 RESID 727 (F): N 118.784 118.784 119.083 -0.299 RESID 727 (F): HA 4.378 4.378 4.387 -0.009 RESID 727 (F): C 176.358 176.358 177.223 -0.865 RESID 727 (F): CA 59.332 59.332 59.953 -0.621 RESID 727 (F): CB 39.160 39.160 39.922 -0.762 RESID 727 (F): H 7.906 7.906 8.126 -0.220 RESID 728 (A): N 122.197 122.197 122.577 -0.380 RESID 728 (A): HA 4.158 4.158 3.598 0.560 RESID 728 (A): C 178.513 178.513 179.011 -0.498 RESID 728 (A): CA 54.083 54.083 55.049 -0.966 RESID 728 (A): CB 18.496 18.496 17.790 0.706 RESID 728 (A): H 7.951 7.951 8.580 -0.629 RESID 729 (K): N 117.742 117.742 119.666 -1.924 RESID 729 (K): HA 4.096 4.096 4.225 -0.129 RESID 729 (K): C 177.562 177.562 178.844 -1.282 RESID 729 (K): CA 56.930 56.930 58.295 -1.365 RESID 729 (K): CB 30.515 30.515 31.792 -1.277 RESID 729 (K): H 7.814 7.814 7.805 0.009 RESID 730 (F): N 119.960 119.960 117.695 2.265 RESID 730 (F): HA 4.379 4.379 4.419 -0.040 RESID 730 (F): C 176.706 176.706 178.462 -1.756 RESID 730 (F): CA 59.753 59.753 60.914 -1.161 RESID 730 (F): CB 39.010 39.010 39.198 -0.188 RESID 730 (F): H 7.900 7.900 8.437 -0.537 RESID 731 (E): N 119.516 119.516 119.067 0.449 RESID 731 (E): HA 4.065 4.065 3.913 0.152 RESID 731 (E): C 177.892 177.892 178.618 -0.726 RESID 731 (E): CA 57.825 57.825 59.301 -1.476 RESID 731 (E): CB 29.349 29.349 28.809 0.540 RESID 731 (E): H 8.174 8.174 7.701 0.473 RESID 732 (E): N 120.577 120.577 119.648 0.929 RESID 732 (E): HA 4.050 4.050 3.944 0.106 RESID 732 (E): C 178.077 178.077 178.991 -0.914 RESID 732 (E): CA 58.307 58.307 59.203 -0.896 RESID 732 (E): CB 29.388 29.388 29.359 0.029 RESID 732 (E): H 8.145 8.145 8.675 -0.530 RESID 733 (E): N 119.573 119.573 119.490 0.083 RESID 733 (E): HA 4.056 4.056 3.994 0.062 RESID 733 (E): C 177.346 177.346 178.592 -1.246 RESID 733 (E): CA 58.298 58.298 59.200 -0.902 RESID 733 (E): CB 29.447 29.447 29.268 0.179 RESID 733 (E): H 8.152 8.152 7.654 0.497 RESID 734 (R): N 118.803 118.803 116.960 1.843 RESID 734 (R): HA 4.032 4.032 4.311 -0.279 RESID 734 (R): C 177.328 177.328 178.027 -0.699 RESID 734 (R): CA 58.397 58.397 56.906 1.491 RESID 734 (R): CB 32.170 32.170 29.976 2.194 RESID 734 (R): H 8.008 8.008 7.665 0.343 RESID 735 (A): N 121.734 121.734 122.364 -0.630 RESID 735 (A): HA 4.135 4.135 4.210 -0.075 RESID 735 (A): C 178.936 178.936 179.376 -0.440 RESID 735 (A): CA 53.546 53.546 54.985 -1.439 RESID 735 (A): CB 18.647 18.647 18.640 0.007 RESID 735 (A): H 7.877 7.877 8.626 -0.749 RESID 736 (R): N 118.070 118.070 118.563 -0.493 RESID 736 (R): HA 4.110 4.110 4.139 -0.029 RESID 736 (R): C 176.675 176.675 177.917 -1.242 RESID 736 (R): CA 56.737 56.737 58.228 -1.491 RESID 736 (R): CB 30.573 30.573 30.375 0.198 RESID 736 (R): H 7.854 7.854 8.386 -0.532 RESID 737 (A): N 122.582 122.582 119.035 3.547 RESID 737 (A): HA 4.151 4.151 4.199 -0.048 RESID 737 (A): C 177.676 177.676 177.850 -0.174 RESID 737 (A): CA 52.726 52.726 54.099 -1.373 RESID 737 (A): CB 18.791 18.791 18.669 0.122 RESID 737 (A): H 7.809 7.809 8.009 -0.200 RESID 738 (K): N 118.494 118.494 114.889 3.605 RESID 738 (K): HA 4.159 4.159 4.304 -0.145 RESID 738 (K): C 176.523 176.523 176.398 0.125 RESID 738 (K): CA 56.468 56.468 56.811 -0.343 RESID 738 (K): CB 32.626 32.626 35.584 -2.958 RESID 738 (K): H 7.854 7.854 7.560 0.294 RESID 739 (W): N 120.538 120.538 120.875 -0.337 RESID 739 (W): HA 4.599 4.599 4.958 -0.359 RESID 739 (W): C 175.937 175.937 175.331 0.606 RESID 739 (W): CA 56.932 56.932 56.302 0.630 RESID 739 (W): CB 29.522 29.522 29.517 0.005 RESID 739 (W): H 7.967 7.967 8.782 -0.815 RESID 740 (D): N 121.078 121.078 122.076 -0.998 RESID 740 (D): HA 4.153 4.153 4.252 -0.099 RESID 740 (D): C 176.659 176.659 177.439 -0.780 RESID 740 (D): CA 54.127 54.127 58.536 -4.409 RESID 740 (D): CB 41.026 41.026 40.903 0.123 RESID 740 (D): H 8.219 8.219 8.333 -0.114 RESID 741 (T): N 113.655 113.655 112.253 1.402 RESID 741 (T): HA 4.221 4.221 4.396 -0.175 RESID 741 (T): C 174.807 174.807 174.944 -0.137 RESID 741 (T): CA 62.439 62.439 63.710 -1.271 RESID 741 (T): CB 69.255 69.255 68.889 0.366 RESID 741 (T): H 7.946 7.946 8.266 -0.320 RESID 742 (A): N 124.530 124.530 123.084 1.446 RESID 742 (A): HA 4.193 4.193 4.443 -0.250 RESID 742 (A): C 177.516 177.516 179.194 -1.678 RESID 742 (A): CA 52.937 52.937 54.132 -1.195 RESID 742 (A): CB 18.974 18.974 19.245 -0.271 RESID 742 (A): H 8.116 8.116 7.626 0.490 RESID 743 (N): N 116.065 116.065 115.929 0.136 RESID 743 (N): HA 4.599 4.599 4.728 -0.129 RESID 743 (N): C 174.308 174.308 175.408 -1.100 RESID 743 (N): CA 52.868 52.868 54.246 -1.378 RESID 743 (N): CB 39.097 39.097 39.866 -0.769 RESID 743 (N): H 8.048 8.048 8.675 -0.627 RESID 744 (N): N 119.536 119.536 117.755 1.781 RESID 744 (N): HA 4.608 4.608 5.201 -0.593 RESID 744 (N): CA 50.940 50.940 50.903 0.037 RESID 744 (N): CB 38.799 38.799 40.548 -1.749 RESID 744 (N): H 8.031 8.031 7.853 0.178 RESID 745 (P): HA 4.372 4.372 4.505 -0.133 RESID 745 (P): C 177.161 177.161 175.894 1.267 RESID 745 (P): CA 63.583 63.583 63.442 0.141 RESID 745 (P): CB 31.941 31.941 32.380 -0.439 RESID 749 (E): N 121.102 121.102 119.683 1.419 RESID 749 (E): HA 4.206 4.206 4.174 0.032 RESID 749 (E): C 176.842 176.842 177.905 -1.063 RESID 749 (E): CA 56.698 56.698 58.505 -1.807 RESID 749 (E): CB 29.905 29.905 29.898 0.007 RESID 749 (E): H 8.216 8.216 8.775 -0.559 RESID 750 (A): N 124.433 124.433 121.554 2.879 RESID 750 (A): HA 4.275 4.275 4.044 0.231 RESID 750 (A): C 178.080 178.080 179.282 -1.202 RESID 750 (A): CA 53.212 53.212 53.978 -0.766 RESID 750 (A): CB 19.060 19.060 18.225 0.835 RESID 750 (A): H 8.339 8.339 8.220 0.119 RESID 751 (T): N 111.881 111.881 114.213 -2.332 RESID 751 (T): HA 4.225 4.225 4.083 0.142 RESID 751 (T): C 175.174 175.174 175.669 -0.495 RESID 751 (T): CA 62.508 62.508 66.245 -3.736 RESID 751 (T): CB 69.600 69.600 68.264 1.336 RESID 751 (T): H 8.008 8.008 8.379 -0.371 RESID 752 (S): N 117.588 117.588 115.041 2.547 RESID 752 (S): HA 4.567 4.567 4.437 0.130 RESID 752 (S): C 174.988 174.988 175.537 -0.549 RESID 752 (S): CA 58.856 58.856 60.878 -2.022 RESID 752 (S): CB 63.705 63.705 63.421 0.284 RESID 752 (S): H 8.168 8.168 7.783 0.385 RESID 753 (T): N 116.798 116.798 116.145 0.653 RESID 753 (T): HA 4.126 4.126 4.212 -0.086 RESID 753 (T): C 174.719 174.719 174.827 -0.108 RESID 753 (T): CA 62.889 62.889 64.033 -1.144 RESID 753 (T): CB 69.276 69.276 69.383 -0.107 RESID 753 (T): H 8.105 8.105 7.535 0.570 RESID 754 (F): N 120.288 120.288 118.588 1.700 RESID 754 (F): HA 4.567 4.567 4.809 -0.242 RESID 754 (F): C 175.953 175.953 175.342 0.611 RESID 754 (F): CA 58.289 58.289 55.915 2.374 RESID 754 (F): CB 39.212 39.212 40.440 -1.228 RESID 754 (F): H 8.213 8.213 7.789 0.424 RESID 755 (T): N 113.153 113.153 110.631 2.522 RESID 755 (T): HA 4.159 4.159 4.343 -0.184 RESID 755 (T): C 174.225 174.225 174.363 -0.138 RESID 755 (T): CA 62.446 62.446 62.857 -0.411 RESID 755 (T): CB 69.403 69.403 70.080 -0.677 RESID 755 (T): H 7.871 7.871 8.286 -0.415 RESID 756 (N): N 119.863 119.863 120.249 -0.386 RESID 756 (N): HA 4.599 4.599 4.926 -0.327 RESID 756 (N): C 175.231 175.231 173.538 1.693 RESID 756 (N): CA 53.625 53.625 53.359 0.266 RESID 756 (N): CB 38.852 38.852 39.505 -0.653 RESID 756 (N): H 8.213 8.213 8.150 0.063 RESID 757 (I): N 119.671 119.671 123.747 -4.076 RESID 757 (I): HA 4.133 4.133 4.446 -0.313 RESID 757 (I): C 175.709 175.709 175.953 -0.244 RESID 757 (I): CA 61.607 61.607 59.841 1.766 RESID 757 (I): CB 38.445 38.445 40.138 -1.693 RESID 757 (I): H 7.860 7.860 7.928 -0.068 RESID 758 (T): N 115.737 115.737 115.948 -0.211 RESID 758 (T): HA 4.276 4.276 4.253 0.023 RESID 758 (T): C 173.978 173.978 175.467 -1.489 RESID 758 (T): CA 61.620 61.620 64.218 -2.598 RESID 758 (T): CB 69.640 69.640 69.215 0.425 RESID 758 (T): H 7.929 7.929 8.197 -0.268 RESID 759 (Y): N 122.351 122.351 120.176 2.175 RESID 759 (Y): HA 4.567 4.567 4.542 0.025 RESID 759 (Y): C 175.349 175.349 175.913 -0.564 RESID 759 (Y): CA 57.894 57.894 59.250 -1.356 RESID 759 (Y): CB 38.782 38.782 38.826 -0.044 RESID 759 (Y): H 8.048 8.048 7.903 0.145 RESID 760 (R): N 122.717 122.717 117.242 5.475 RESID 760 (R): HA 4.266 4.266 4.079 0.187 RESID 760 (R): C 176.141 176.141 175.080 1.061 RESID 760 (R): CA 55.718 55.718 57.484 -1.766 RESID 760 (R): CB 30.828 30.828 29.629 1.199 RESID 760 (R): H 8.111 8.111 8.362 -0.251 RESID 761 (G): N 109.046 109.046 102.591 6.455 RESID 761 (G): C 173.235 173.235 173.592 -0.357 RESID 761 (G): CA 45.272 45.272 45.069 0.203 RESID 761 (G): H 7.786 7.786 8.119 -0.333 N HA C CA CB H RESID 718 (L): 1.883 -0.024 -0.501 -0.289 0.319 -0.232 RESID 719 (I): 0.447 -0.369 -1.153 1.968 0.193 0.100 RESID 720 (T): -2.684 -0.036 -0.819 -1.120 0.410 -0.304 RESID 721 (I): -1.617 0.290 -1.058 -2.859 0.592 0.209 RESID 722 (H): -0.313 0.339 ----- -2.378 -0.722 0.427 RESID 723 (D): -0.651 -0.008 -1.535 -2.832 0.555 0.333 RESID 724 (R): -0.765 0.163 -0.510 -3.010 2.438 -0.124 RESID 725 (K): 5.316 -0.108 -0.637 -0.954 -0.042 0.839 RESID 726 (E): 0.293 -0.105 -0.459 -0.458 -0.407 1.162 RESID 727 (F): -0.299 -0.009 -0.865 -0.621 -0.762 -0.220 RESID 728 (A): -0.380 0.560 -0.498 -0.966 0.706 -0.629 RESID 729 (K): -1.924 -0.129 -1.282 -1.365 -1.277 0.009 RESID 730 (F): 2.265 -0.040 -1.756 -1.161 -0.188 -0.537 RESID 731 (E): 0.449 0.152 -0.726 -1.476 0.540 0.473 RESID 732 (E): 0.929 0.106 -0.914 -0.896 0.029 -0.530 RESID 733 (E): 0.083 0.062 -1.246 -0.902 0.179 0.497 RESID 734 (R): 1.843 -0.279 -0.699 1.491 2.194 0.343 RESID 735 (A): -0.630 -0.075 -0.440 -1.439 0.007 -0.749 RESID 736 (R): -0.493 -0.029 -1.242 -1.491 0.198 -0.532 RESID 737 (A): 3.547 -0.048 -0.174 -1.373 0.122 -0.200 RESID 738 (K): 3.605 -0.145 0.125 -0.343 -2.958 0.294 RESID 739 (W): -0.337 -0.359 0.606 0.630 0.005 -0.815 RESID 740 (D): -0.998 -0.099 -0.780 -4.409 0.123 -0.114 RESID 741 (T): 1.402 -0.175 -0.137 -1.271 0.366 -0.320 RESID 742 (A): 1.446 -0.250 -1.678 -1.195 -0.271 0.490 RESID 743 (N): 0.136 -0.129 -1.100 -1.378 -0.769 -0.627 RESID 744 (N): 1.781 -0.593 ----- 0.037 -1.749 0.178 RESID 745 (P): ----- -0.133 1.267 0.141 -0.439 ----- RESID 749 (E): 1.419 0.032 -1.063 -1.807 0.007 -0.559 RESID 750 (A): 2.879 0.231 -1.202 -0.766 0.835 0.119 RESID 751 (T): -2.332 0.142 -0.495 -3.736 1.336 -0.371 RESID 752 (S): 2.547 0.130 -0.549 -2.022 0.284 0.385 RESID 753 (T): 0.653 -0.086 -0.108 -1.144 -0.107 0.570 RESID 754 (F): 1.700 -0.242 0.611 2.374 -1.228 0.424 RESID 755 (T): 2.522 -0.184 -0.138 -0.411 -0.677 -0.415 RESID 756 (N): -0.386 -0.327 1.693 0.266 -0.653 0.063 RESID 757 (I): -4.076 -0.313 -0.244 1.766 -1.693 -0.068 RESID 758 (T): -0.211 0.023 -1.489 -2.598 0.425 -0.268 RESID 759 (Y): 2.175 0.025 -0.564 -1.356 -0.044 0.145 RESID 760 (R): 5.475 0.187 1.061 -1.766 1.199 -0.251 RESID 761 (G): 6.455 ----- -0.357 0.203 ----- -0.333 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 41 Average Difference: -0.735 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 43 Average Difference: 0.052 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 40 Average Difference: 0.527 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 42 Average Difference: 0.989 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 41 Average Difference: 0.004 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 41 Average Difference: 0.032 +/- 0.451 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 121.631 -1.633 RESID 717 (L): HA 4.130 4.130 4.397 -0.267 RESID 717 (L): C 177.845 177.845 177.546 0.299 RESID 717 (L): CA 56.674 56.674 56.961 -0.287 RESID 717 (L): CB 41.924 41.924 41.733 0.191 RESID 717 (L): H 7.838 7.838 7.863 -0.025 RESID 718 (L): N 118.244 118.244 118.897 -0.653 RESID 718 (L): HA 4.057 4.057 4.088 -0.031 RESID 718 (L): C 177.838 177.838 178.602 -0.764 RESID 718 (L): CA 56.943 56.943 57.840 -0.897 RESID 718 (L): CB 41.806 41.806 40.983 0.823 RESID 718 (L): H 7.727 7.727 7.880 -0.153 RESID 719 (I): N 116.296 116.296 116.050 0.246 RESID 719 (I): HA 3.911 3.911 4.057 -0.146 RESID 719 (I): C 176.887 176.887 178.641 -1.754 RESID 719 (I): CA 62.960 62.960 62.809 0.151 RESID 719 (I): CB 38.219 38.219 37.000 1.219 RESID 719 (I): H 7.738 7.738 7.724 0.014 RESID 720 (T): N 114.599 114.599 117.507 -2.908 RESID 720 (T): HA 4.161 4.161 4.369 -0.208 RESID 720 (T): C 175.578 175.578 176.537 -0.959 RESID 720 (T): CA 64.390 64.390 65.404 -1.014 RESID 720 (T): CB 69.027 69.027 68.311 0.716 RESID 720 (T): H 7.803 7.803 7.612 0.191 RESID 721 (I): N 119.767 119.767 120.666 -0.899 RESID 721 (I): HA 3.909 3.909 3.625 0.284 RESID 721 (I): C 176.119 176.119 177.274 -1.155 RESID 721 (I): CA 63.025 63.025 65.019 -1.994 RESID 721 (I): CB 38.134 38.134 37.689 0.445 RESID 721 (I): H 7.786 7.786 7.525 0.261 RESID 722 (H): N 118.437 118.437 118.525 -0.088 RESID 722 (H): HA 4.615 4.615 4.280 0.335 RESID 722 (H): CA 57.344 57.344 59.937 -2.593 RESID 722 (H): CB 29.375 29.375 30.270 -0.895 RESID 722 (H): H 8.134 8.134 7.697 0.437 RESID 723 (D): N 118.080 118.080 119.298 -1.218 RESID 723 (D): HA 4.594 4.594 4.550 0.044 RESID 723 (D): C 176.711 176.711 178.402 -1.691 RESID 723 (D): CA 54.176 54.176 57.413 -3.237 RESID 723 (D): CB 41.480 41.480 40.668 0.812 RESID 723 (D): H 8.025 8.025 7.676 0.349 RESID 724 (R): N 120.693 120.693 117.983 2.710 RESID 724 (R): HA 4.204 4.204 4.167 0.037 RESID 724 (R): C 177.662 177.662 177.568 0.094 RESID 724 (R): CA 56.819 56.819 58.701 -1.882 RESID 724 (R): CB 32.703 32.703 30.130 2.573 RESID 724 (R): H 8.219 8.219 7.911 0.308 RESID 725 (K): N 121.792 121.792 118.671 3.121 RESID 725 (K): HA 4.140 4.140 4.259 -0.119 RESID 725 (K): C 178.127 178.127 178.229 -0.102 RESID 725 (K): CA 57.637 57.637 58.230 -0.593 RESID 725 (K): CB 32.190 32.190 33.016 -0.826 RESID 725 (K): H 8.493 8.493 7.532 0.961 RESID 726 (E): N 119.285 119.285 119.636 -0.351 RESID 726 (E): HA 4.096 4.096 4.144 -0.048 RESID 726 (E): C 177.688 177.688 179.122 -1.434 RESID 726 (E): CA 58.406 58.406 59.229 -0.823 RESID 726 (E): CB 29.340 29.340 29.473 -0.133 RESID 726 (E): H 8.716 8.716 7.651 1.065 RESID 727 (F): N 118.784 118.784 120.419 -1.635 RESID 727 (F): HA 4.378 4.378 4.297 0.081 RESID 727 (F): C 176.358 176.358 177.104 -0.746 RESID 727 (F): CA 59.332 59.332 60.770 -1.438 RESID 727 (F): CB 39.160 39.160 38.976 0.184 RESID 727 (F): H 7.906 7.906 7.857 0.049 RESID 728 (A): N 122.197 122.197 122.037 0.160 RESID 728 (A): HA 4.158 4.158 4.069 0.089 RESID 728 (A): C 178.513 178.513 179.129 -0.616 RESID 728 (A): CA 54.083 54.083 54.927 -0.844 RESID 728 (A): CB 18.496 18.496 18.060 0.436 RESID 728 (A): H 7.951 7.951 8.328 -0.377 RESID 729 (K): N 117.742 117.742 119.440 -1.698 RESID 729 (K): HA 4.096 4.096 4.192 -0.096 RESID 729 (K): C 177.562 177.562 178.781 -1.219 RESID 729 (K): CA 56.930 56.930 58.478 -1.548 RESID 729 (K): CB 30.515 30.515 32.094 -1.579 RESID 729 (K): H 7.814 7.814 7.758 0.056 RESID 730 (F): N 119.960 119.960 119.798 0.162 RESID 730 (F): HA 4.379 4.379 4.208 0.171 RESID 730 (F): C 176.706 176.706 177.534 -0.828 RESID 730 (F): CA 59.753 59.753 60.996 -1.243 RESID 730 (F): CB 39.010 39.010 39.397 -0.387 RESID 730 (F): H 7.900 7.900 7.644 0.256 RESID 731 (E): N 119.516 119.516 119.395 0.121 RESID 731 (E): HA 4.065 4.065 3.784 0.281 RESID 731 (E): C 177.892 177.892 178.183 -0.291 RESID 731 (E): CA 57.825 57.825 59.345 -1.520 RESID 731 (E): CB 29.349 29.349 28.679 0.670 RESID 731 (E): H 8.174 8.174 8.593 -0.419 RESID 732 (E): N 120.577 120.577 119.880 0.697 RESID 732 (E): HA 4.050 4.050 3.951 0.099 RESID 732 (E): C 178.077 178.077 179.101 -1.024 RESID 732 (E): CA 58.307 58.307 59.127 -0.820 RESID 732 (E): CB 29.388 29.388 29.354 0.034 RESID 732 (E): H 8.145 8.145 8.444 -0.299 RESID 733 (E): N 119.573 119.573 119.286 0.287 RESID 733 (E): HA 4.056 4.056 3.970 0.086 RESID 733 (E): C 177.346 177.346 178.248 -0.902 RESID 733 (E): CA 58.298 58.298 58.954 -0.656 RESID 733 (E): CB 29.447 29.447 29.236 0.211 RESID 733 (E): H 8.152 8.152 7.508 0.644 RESID 734 (R): N 118.803 118.803 117.303 1.500 RESID 734 (R): HA 4.032 4.032 4.272 -0.240 RESID 734 (R): C 177.328 177.328 177.984 -0.656 RESID 734 (R): CA 58.397 58.397 56.962 1.435 RESID 734 (R): CB 32.170 32.170 30.006 2.164 RESID 734 (R): H 8.008 8.008 7.546 0.462 RESID 735 (A): N 121.734 121.734 121.054 0.680 RESID 735 (A): HA 4.135 4.135 4.283 -0.148 RESID 735 (A): C 178.936 178.936 179.216 -0.280 RESID 735 (A): CA 53.546 53.546 54.690 -1.143 RESID 735 (A): CB 18.647 18.647 18.807 -0.160 RESID 735 (A): H 7.877 7.877 8.580 -0.703 RESID 736 (R): N 118.070 118.070 119.537 -1.467 RESID 736 (R): HA 4.110 4.110 4.321 -0.211 RESID 736 (R): C 176.675 176.675 177.936 -1.261 RESID 736 (R): CA 56.737 56.737 58.141 -1.404 RESID 736 (R): CB 30.573 30.573 30.156 0.417 RESID 736 (R): H 7.854 7.854 8.021 -0.167 RESID 737 (A): N 122.582 122.582 121.257 1.325 RESID 737 (A): HA 4.151 4.151 4.222 -0.071 RESID 737 (A): C 177.676 177.676 178.264 -0.588 RESID 737 (A): CA 52.726 52.726 54.206 -1.480 RESID 737 (A): CB 18.791 18.791 18.688 0.103 RESID 737 (A): H 7.809 7.809 8.068 -0.259 RESID 738 (K): N 118.494 118.494 114.316 4.178 RESID 738 (K): HA 4.159 4.159 4.366 -0.207 RESID 738 (K): C 176.523 176.523 176.605 -0.082 RESID 738 (K): CA 56.468 56.468 56.624 -0.156 RESID 738 (K): CB 32.626 32.626 35.375 -2.749 RESID 738 (K): H 7.854 7.854 7.666 0.188 RESID 739 (W): N 120.538 120.538 121.283 -0.745 RESID 739 (W): HA 4.599 4.599 4.992 -0.393 RESID 739 (W): C 175.937 175.937 175.383 0.554 RESID 739 (W): CA 56.932 56.932 56.079 0.853 RESID 739 (W): CB 29.522 29.522 29.586 -0.064 RESID 739 (W): H 7.967 7.967 8.722 -0.755 RESID 740 (D): N 121.078 121.078 120.676 0.402 RESID 740 (D): HA 4.153 4.153 4.357 -0.204 RESID 740 (D): C 176.659 176.659 177.592 -0.933 RESID 740 (D): CA 54.127 54.127 57.349 -3.222 RESID 740 (D): CB 41.026 41.026 40.252 0.774 RESID 740 (D): H 8.219 8.219 8.256 -0.037 RESID 741 (T): N 113.655 113.655 113.056 0.599 RESID 741 (T): HA 4.221 4.221 4.162 0.059 RESID 741 (T): C 174.807 174.807 174.401 0.406 RESID 741 (T): CA 62.439 62.439 63.671 -1.232 RESID 741 (T): CB 69.255 69.255 68.859 0.396 RESID 741 (T): H 7.946 7.946 8.179 -0.233 RESID 742 (A): N 124.530 124.530 122.822 1.708 RESID 742 (A): HA 4.193 4.193 4.621 -0.428 RESID 742 (A): C 177.516 177.516 178.854 -1.338 RESID 742 (A): CA 52.937 52.937 53.624 -0.687 RESID 742 (A): CB 18.974 18.974 19.494 -0.519 RESID 742 (A): H 8.116 8.116 7.660 0.456 RESID 743 (N): N 116.065 116.065 116.769 -0.704 RESID 743 (N): HA 4.599 4.599 4.654 -0.055 RESID 743 (N): C 174.308 174.308 175.562 -1.254 RESID 743 (N): CA 52.868 52.868 54.920 -2.052 RESID 743 (N): CB 39.097 39.097 39.416 -0.319 RESID 743 (N): H 8.048 8.048 8.551 -0.503 RESID 744 (N): N 119.536 119.536 118.519 1.017 RESID 744 (N): HA 4.608 4.608 5.203 -0.595 RESID 744 (N): CA 50.940 50.940 50.646 0.294 RESID 744 (N): CB 38.799 38.799 39.567 -0.768 RESID 744 (N): H 8.031 8.031 7.659 0.372 RESID 745 (P): HA 4.372 4.372 4.351 0.021 RESID 745 (P): C 177.161 177.161 176.496 0.665 RESID 745 (P): CA 63.583 63.583 64.705 -1.122 RESID 745 (P): CB 31.941 31.941 32.142 -0.201 RESID 749 (E): N 121.102 121.102 120.846 0.256 RESID 749 (E): HA 4.206 4.206 4.329 -0.123 RESID 749 (E): C 176.842 176.842 178.001 -1.159 RESID 749 (E): CA 56.698 56.698 58.608 -1.910 RESID 749 (E): CB 29.905 29.905 29.991 -0.086 RESID 749 (E): H 8.216 8.216 8.951 -0.735 RESID 750 (A): N 124.433 124.433 122.084 2.349 RESID 750 (A): HA 4.275 4.275 4.418 -0.143 RESID 750 (A): C 178.080 178.080 179.012 -0.932 RESID 750 (A): CA 53.212 53.212 53.939 -0.727 RESID 750 (A): CB 19.060 19.060 18.524 0.536 RESID 750 (A): H 8.339 8.339 8.676 -0.337 RESID 751 (T): N 111.881 111.881 113.121 -1.240 RESID 751 (T): HA 4.225 4.225 4.025 0.200 RESID 751 (T): C 175.174 175.174 175.649 -0.475 RESID 751 (T): CA 62.508 62.508 65.466 -2.958 RESID 751 (T): CB 69.600 69.600 68.561 1.039 RESID 751 (T): H 8.008 8.008 8.172 -0.164 RESID 752 (S): N 117.588 117.588 114.090 3.498 RESID 752 (S): HA 4.567 4.567 4.414 0.153 RESID 752 (S): C 174.988 174.988 175.690 -0.702 RESID 752 (S): CA 58.856 58.856 60.621 -1.765 RESID 752 (S): CB 63.705 63.705 63.623 0.082 RESID 752 (S): H 8.168 8.168 7.703 0.465 RESID 753 (T): N 116.798 116.798 113.303 3.495 RESID 753 (T): HA 4.126 4.126 4.159 -0.033 RESID 753 (T): C 174.719 174.719 174.577 0.142 RESID 753 (T): CA 62.889 62.889 63.545 -0.656 RESID 753 (T): CB 69.276 69.276 69.255 0.021 RESID 753 (T): H 8.105 8.105 7.620 0.485 RESID 754 (F): N 120.288 120.288 121.443 -1.155 RESID 754 (F): HA 4.567 4.567 5.023 -0.456 RESID 754 (F): C 175.953 175.953 176.028 -0.075 RESID 754 (F): CA 58.289 58.289 56.265 2.024 RESID 754 (F): CB 39.212 39.212 41.158 -1.946 RESID 754 (F): H 8.213 8.213 8.035 0.178 RESID 755 (T): N 113.153 113.153 110.897 2.256 RESID 755 (T): HA 4.159 4.159 4.245 -0.087 RESID 755 (T): C 174.225 174.225 174.463 -0.238 RESID 755 (T): CA 62.446 62.446 63.423 -0.977 RESID 755 (T): CB 69.403 69.403 69.652 -0.249 RESID 755 (T): H 7.871 7.871 8.332 -0.461 RESID 756 (N): N 119.863 119.863 118.907 0.956 RESID 756 (N): HA 4.599 4.599 4.883 -0.284 RESID 756 (N): C 175.231 175.231 173.550 1.681 RESID 756 (N): CA 53.625 53.625 53.219 0.406 RESID 756 (N): CB 38.852 38.852 40.424 -1.572 RESID 756 (N): H 8.213 8.213 8.169 0.044 RESID 757 (I): N 119.671 119.671 124.560 -4.889 RESID 757 (I): HA 4.133 4.133 4.544 -0.411 RESID 757 (I): C 175.709 175.709 176.791 -1.082 RESID 757 (I): CA 61.607 61.607 59.962 1.645 RESID 757 (I): CB 38.445 38.445 39.557 -1.112 RESID 757 (I): H 7.860 7.860 8.073 -0.213 RESID 758 (T): N 115.737 115.737 115.059 0.678 RESID 758 (T): HA 4.276 4.276 4.015 0.261 RESID 758 (T): C 173.978 173.978 175.295 -1.317 RESID 758 (T): CA 61.620 61.620 65.103 -3.482 RESID 758 (T): CB 69.640 69.640 68.532 1.107 RESID 758 (T): H 7.929 7.929 8.454 -0.525 RESID 759 (Y): N 122.351 122.351 119.075 3.276 RESID 759 (Y): HA 4.567 4.567 4.483 0.084 RESID 759 (Y): C 175.349 175.349 175.381 -0.032 RESID 759 (Y): CA 57.894 57.894 57.572 0.322 RESID 759 (Y): CB 38.782 38.782 38.598 0.184 RESID 759 (Y): H 8.048 8.048 7.978 0.070 RESID 760 (R): N 122.717 122.717 118.758 3.959 RESID 760 (R): HA 4.266 4.266 3.957 0.309 RESID 760 (R): C 176.141 176.141 175.135 1.006 RESID 760 (R): CA 55.718 55.718 56.969 -1.251 RESID 760 (R): CB 30.828 30.828 28.866 1.962 RESID 760 (R): H 8.111 8.111 8.195 -0.084 RESID 761 (G): N 109.046 109.046 106.194 2.852 RESID 761 (G): C 173.235 173.235 173.522 -0.287 RESID 761 (G): CA 45.272 45.272 45.153 0.119 RESID 761 (G): H 7.786 7.786 8.370 -0.584 N HA C CA CB H RESID 718 (L): -0.653 -0.031 -0.764 -0.897 0.823 -0.153 RESID 719 (I): 0.246 -0.146 -1.754 0.151 1.219 0.014 RESID 720 (T): -2.908 -0.208 -0.959 -1.014 0.716 0.191 RESID 721 (I): -0.899 0.284 -1.155 -1.994 0.445 0.261 RESID 722 (H): -0.088 0.335 ----- -2.593 -0.895 0.437 RESID 723 (D): -1.218 0.044 -1.691 -3.237 0.812 0.349 RESID 724 (R): 2.710 0.037 0.094 -1.882 2.573 0.308 RESID 725 (K): 3.121 -0.119 -0.102 -0.593 -0.826 0.961 RESID 726 (E): -0.351 -0.048 -1.434 -0.823 -0.133 1.065 RESID 727 (F): -1.635 0.081 -0.746 -1.438 0.184 0.049 RESID 728 (A): 0.160 0.089 -0.616 -0.844 0.436 -0.377 RESID 729 (K): -1.698 -0.096 -1.219 -1.548 -1.579 0.056 RESID 730 (F): 0.162 0.171 -0.828 -1.243 -0.387 0.256 RESID 731 (E): 0.121 0.281 -0.291 -1.520 0.670 -0.419 RESID 732 (E): 0.697 0.099 -1.024 -0.820 0.034 -0.299 RESID 733 (E): 0.287 0.086 -0.902 -0.656 0.211 0.644 RESID 734 (R): 1.500 -0.240 -0.656 1.435 2.164 0.462 RESID 735 (A): 0.680 -0.148 -0.280 -1.143 -0.160 -0.703 RESID 736 (R): -1.467 -0.211 -1.261 -1.404 0.417 -0.167 RESID 737 (A): 1.325 -0.071 -0.588 -1.480 0.103 -0.259 RESID 738 (K): 4.178 -0.207 -0.082 -0.156 -2.749 0.188 RESID 739 (W): -0.745 -0.393 0.554 0.853 -0.064 -0.755 RESID 740 (D): 0.402 -0.204 -0.933 -3.222 0.774 -0.037 RESID 741 (T): 0.599 0.059 0.406 -1.232 0.396 -0.233 RESID 742 (A): 1.708 -0.428 -1.338 -0.687 -0.519 0.456 RESID 743 (N): -0.704 -0.055 -1.254 -2.052 -0.319 -0.503 RESID 744 (N): 1.017 -0.595 ----- 0.294 -0.768 0.372 RESID 745 (P): ----- 0.021 0.665 -1.122 -0.201 ----- RESID 749 (E): 0.256 -0.123 -1.159 -1.910 -0.086 -0.735 RESID 750 (A): 2.349 -0.143 -0.932 -0.727 0.536 -0.337 RESID 751 (T): -1.240 0.200 -0.475 -2.958 1.039 -0.164 RESID 752 (S): 3.498 0.153 -0.702 -1.765 0.082 0.465 RESID 753 (T): 3.495 -0.033 0.142 -0.656 0.021 0.485 RESID 754 (F): -1.155 -0.456 -0.075 2.024 -1.946 0.178 RESID 755 (T): 2.256 -0.087 -0.238 -0.977 -0.249 -0.461 RESID 756 (N): 0.956 -0.284 1.681 0.406 -1.572 0.044 RESID 757 (I): -4.889 -0.411 -1.082 1.645 -1.112 -0.213 RESID 758 (T): 0.678 0.261 -1.317 -3.482 1.107 -0.525 RESID 759 (Y): 3.276 0.084 -0.032 0.322 0.184 0.070 RESID 760 (R): 3.959 0.309 1.006 -1.251 1.962 -0.084 RESID 761 (G): 2.852 ----- -0.287 0.119 ----- -0.584 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 41 Average Difference: -0.517 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 43 Average Difference: 0.056 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 40 Average Difference: 0.533 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 42 Average Difference: 0.961 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 41 Average Difference: -0.086 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 41 Average Difference: -0.007 +/- 0.436 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.368 -2.370 RESID 717 (L): HA 4.130 4.130 4.321 -0.191 RESID 717 (L): C 177.845 177.845 177.688 0.157 RESID 717 (L): CA 56.674 56.674 56.949 -0.275 RESID 717 (L): CB 41.924 41.924 41.435 0.489 RESID 717 (L): H 7.838 7.838 7.956 -0.118 RESID 718 (L): N 118.244 118.244 116.376 1.868 RESID 718 (L): HA 4.057 4.057 4.081 -0.024 RESID 718 (L): C 177.838 177.838 178.090 -0.252 RESID 718 (L): CA 56.943 56.943 57.281 -0.338 RESID 718 (L): CB 41.806 41.806 41.532 0.273 RESID 718 (L): H 7.727 7.727 8.039 -0.312 RESID 719 (I): N 116.296 116.296 115.748 0.548 RESID 719 (I): HA 3.911 3.911 4.162 -0.251 RESID 719 (I): C 176.887 176.887 177.343 -0.456 RESID 719 (I): CA 62.960 62.960 62.292 0.668 RESID 719 (I): CB 38.219 38.219 39.083 -0.864 RESID 719 (I): H 7.738 7.738 7.308 0.430 RESID 720 (T): N 114.599 114.599 117.359 -2.760 RESID 720 (T): HA 4.161 4.161 4.139 0.022 RESID 720 (T): C 175.578 175.578 176.584 -1.006 RESID 720 (T): CA 64.390 64.390 66.535 -2.145 RESID 720 (T): CB 69.027 69.027 68.689 0.338 RESID 720 (T): H 7.803 7.803 7.951 -0.148 RESID 721 (I): N 119.767 119.767 119.797 -0.030 RESID 721 (I): HA 3.909 3.909 3.696 0.213 RESID 721 (I): C 176.119 176.119 177.258 -1.139 RESID 721 (I): CA 63.025 63.025 65.136 -2.111 RESID 721 (I): CB 38.134 38.134 37.989 0.145 RESID 721 (I): H 7.786 7.786 7.470 0.316 RESID 722 (H): N 118.437 118.437 116.609 1.828 RESID 722 (H): HA 4.615 4.615 4.382 0.233 RESID 722 (H): CA 57.344 57.344 59.063 -1.719 RESID 722 (H): CB 29.375 29.375 30.081 -0.706 RESID 722 (H): H 8.134 8.134 7.698 0.436 RESID 723 (D): N 118.080 118.080 117.411 0.669 RESID 723 (D): HA 4.594 4.594 4.906 -0.312 RESID 723 (D): C 176.711 176.711 177.658 -0.947 RESID 723 (D): CA 54.176 54.176 55.486 -1.310 RESID 723 (D): CB 41.480 41.480 41.464 0.016 RESID 723 (D): H 8.025 8.025 7.696 0.329 RESID 724 (R): N 120.693 120.693 119.555 1.138 RESID 724 (R): HA 4.204 4.204 4.072 0.132 RESID 724 (R): C 177.662 177.662 177.231 0.431 RESID 724 (R): CA 56.819 56.819 59.469 -2.650 RESID 724 (R): CB 32.703 32.703 29.597 3.106 RESID 724 (R): H 8.219 8.219 8.117 0.102 RESID 725 (K): N 121.792 121.792 119.225 2.567 RESID 725 (K): HA 4.140 4.140 4.195 -0.055 RESID 725 (K): C 178.127 178.127 179.077 -0.950 RESID 725 (K): CA 57.637 57.637 59.449 -1.812 RESID 725 (K): CB 32.190 32.190 32.259 -0.069 RESID 725 (K): H 8.493 8.493 8.144 0.349 RESID 726 (E): N 119.285 119.285 120.143 -0.858 RESID 726 (E): HA 4.096 4.096 4.177 -0.081 RESID 726 (E): C 177.688 177.688 179.133 -1.445 RESID 726 (E): CA 58.406 58.406 58.909 -0.503 RESID 726 (E): CB 29.340 29.340 29.818 -0.478 RESID 726 (E): H 8.716 8.716 8.297 0.419 RESID 727 (F): N 118.784 118.784 120.869 -2.085 RESID 727 (F): HA 4.378 4.378 4.323 0.055 RESID 727 (F): C 176.358 176.358 176.719 -0.361 RESID 727 (F): CA 59.332 59.332 59.979 -0.647 RESID 727 (F): CB 39.160 39.160 39.236 -0.076 RESID 727 (F): H 7.906 7.906 8.126 -0.220 RESID 728 (A): N 122.197 122.197 121.637 0.560 RESID 728 (A): HA 4.158 4.158 3.667 0.491 RESID 728 (A): C 178.513 178.513 178.946 -0.433 RESID 728 (A): CA 54.083 54.083 55.433 -1.350 RESID 728 (A): CB 18.496 18.496 17.905 0.591 RESID 728 (A): H 7.951 7.951 8.598 -0.647 RESID 729 (K): N 117.742 117.742 119.521 -1.779 RESID 729 (K): HA 4.096 4.096 4.059 0.037 RESID 729 (K): C 177.562 177.562 178.596 -1.034 RESID 729 (K): CA 56.930 56.930 58.305 -1.375 RESID 729 (K): CB 30.515 30.515 31.819 -1.304 RESID 729 (K): H 7.814 7.814 7.677 0.137 RESID 730 (F): N 119.960 119.960 119.817 0.143 RESID 730 (F): HA 4.379 4.379 4.382 -0.003 RESID 730 (F): C 176.706 176.706 177.626 -0.920 RESID 730 (F): CA 59.753 59.753 61.396 -1.643 RESID 730 (F): CB 39.010 39.010 39.335 -0.325 RESID 730 (F): H 7.900 7.900 7.659 0.241 RESID 731 (E): N 119.516 119.516 117.703 1.813 RESID 731 (E): HA 4.065 4.065 3.944 0.121 RESID 731 (E): C 177.892 177.892 178.719 -0.827 RESID 731 (E): CA 57.825 57.825 59.104 -1.279 RESID 731 (E): CB 29.349 29.349 29.077 0.272 RESID 731 (E): H 8.174 8.174 8.164 0.010 RESID 732 (E): N 120.577 120.577 120.312 0.265 RESID 732 (E): HA 4.050 4.050 3.912 0.138 RESID 732 (E): C 178.077 178.077 178.677 -0.600 RESID 732 (E): CA 58.307 58.307 59.307 -1.000 RESID 732 (E): CB 29.388 29.388 29.395 -0.007 RESID 732 (E): H 8.145 8.145 8.393 -0.248 RESID 733 (E): N 119.573 119.573 118.112 1.461 RESID 733 (E): HA 4.056 4.056 4.015 0.041 RESID 733 (E): C 177.346 177.346 178.503 -1.157 RESID 733 (E): CA 58.298 58.298 58.756 -0.458 RESID 733 (E): CB 29.447 29.447 29.519 -0.072 RESID 733 (E): H 8.152 8.152 7.627 0.525 RESID 734 (R): N 118.803 118.803 119.116 -0.313 RESID 734 (R): HA 4.032 4.032 4.249 -0.217 RESID 734 (R): C 177.328 177.328 177.761 -0.433 RESID 734 (R): CA 58.397 58.397 57.337 1.060 RESID 734 (R): CB 32.170 32.170 30.095 2.075 RESID 734 (R): H 8.008 8.008 7.631 0.377 RESID 735 (A): N 121.734 121.734 121.280 0.454 RESID 735 (A): HA 4.135 4.135 4.285 -0.150 RESID 735 (A): C 178.936 178.936 179.487 -0.551 RESID 735 (A): CA 53.546 53.546 54.751 -1.204 RESID 735 (A): CB 18.647 18.647 18.627 0.021 RESID 735 (A): H 7.877 7.877 8.558 -0.681 RESID 736 (R): N 118.070 118.070 120.031 -1.961 RESID 736 (R): HA 4.110 4.110 4.202 -0.092 RESID 736 (R): C 176.675 176.675 178.274 -1.599 RESID 736 (R): CA 56.737 56.737 58.664 -1.927 RESID 736 (R): CB 30.573 30.573 29.881 0.692 RESID 736 (R): H 7.854 7.854 7.700 0.154 RESID 737 (A): N 122.582 122.582 119.913 2.669 RESID 737 (A): HA 4.151 4.151 4.221 -0.070 RESID 737 (A): C 177.676 177.676 178.161 -0.485 RESID 737 (A): CA 52.726 52.726 53.996 -1.270 RESID 737 (A): CB 18.791 18.791 18.707 0.084 RESID 737 (A): H 7.809 7.809 7.933 -0.124 RESID 738 (K): N 118.494 118.494 116.259 2.235 RESID 738 (K): HA 4.159 4.159 4.298 -0.139 RESID 738 (K): C 176.523 176.523 176.333 0.190 RESID 738 (K): CA 56.468 56.468 56.577 -0.109 RESID 738 (K): CB 32.626 32.626 35.329 -2.703 RESID 738 (K): H 7.854 7.854 7.823 0.031 RESID 739 (W): N 120.538 120.538 120.833 -0.295 RESID 739 (W): HA 4.599 4.599 4.984 -0.385 RESID 739 (W): C 175.937 175.937 175.277 0.660 RESID 739 (W): CA 56.932 56.932 56.024 0.908 RESID 739 (W): CB 29.522 29.522 29.529 -0.007 RESID 739 (W): H 7.967 7.967 8.817 -0.850 RESID 740 (D): N 121.078 121.078 121.998 -0.920 RESID 740 (D): HA 4.153 4.153 4.271 -0.118 RESID 740 (D): C 176.659 176.659 177.588 -0.929 RESID 740 (D): CA 54.127 54.127 58.263 -4.136 RESID 740 (D): CB 41.026 41.026 40.862 0.164 RESID 740 (D): H 8.219 8.219 8.193 0.026 RESID 741 (T): N 113.655 113.655 111.948 1.707 RESID 741 (T): HA 4.221 4.221 4.262 -0.041 RESID 741 (T): C 174.807 174.807 174.865 -0.058 RESID 741 (T): CA 62.439 62.439 63.489 -1.050 RESID 741 (T): CB 69.255 69.255 68.593 0.662 RESID 741 (T): H 7.946 7.946 8.331 -0.385 RESID 742 (A): N 124.530 124.530 122.389 2.141 RESID 742 (A): HA 4.193 4.193 4.482 -0.289 RESID 742 (A): C 177.516 177.516 178.520 -1.004 RESID 742 (A): CA 52.937 52.937 53.851 -0.914 RESID 742 (A): CB 18.974 18.974 19.644 -0.670 RESID 742 (A): H 8.116 8.116 7.743 0.373 RESID 743 (N): N 116.065 116.065 115.120 0.945 RESID 743 (N): HA 4.599 4.599 4.888 -0.289 RESID 743 (N): C 174.308 174.308 175.462 -1.154 RESID 743 (N): CA 52.868 52.868 53.987 -1.119 RESID 743 (N): CB 39.097 39.097 41.378 -2.281 RESID 743 (N): H 8.048 8.048 8.116 -0.068 RESID 744 (N): N 119.536 119.536 119.135 0.401 RESID 744 (N): HA 4.608 4.608 5.090 -0.482 RESID 744 (N): CA 50.940 50.940 51.373 -0.433 RESID 744 (N): CB 38.799 38.799 40.186 -1.387 RESID 744 (N): H 8.031 8.031 7.950 0.081 RESID 745 (P): HA 4.372 4.372 4.422 -0.050 RESID 745 (P): C 177.161 177.161 176.318 0.843 RESID 745 (P): CA 63.583 63.583 64.480 -0.897 RESID 745 (P): CB 31.941 31.941 32.122 -0.181 RESID 749 (E): N 121.102 121.102 121.187 -0.085 RESID 749 (E): HA 4.206 4.206 4.337 -0.131 RESID 749 (E): C 176.842 176.842 178.494 -1.652 RESID 749 (E): CA 56.698 56.698 58.444 -1.746 RESID 749 (E): CB 29.905 29.905 29.956 -0.051 RESID 749 (E): H 8.216 8.216 8.852 -0.636 RESID 750 (A): N 124.433 124.433 120.760 3.673 RESID 750 (A): HA 4.275 4.275 4.262 0.013 RESID 750 (A): C 178.080 178.080 179.530 -1.450 RESID 750 (A): CA 53.212 53.212 54.391 -1.179 RESID 750 (A): CB 19.060 19.060 18.127 0.933 RESID 750 (A): H 8.339 8.339 8.219 0.120 RESID 751 (T): N 111.881 111.881 112.892 -1.011 RESID 751 (T): HA 4.225 4.225 4.154 0.071 RESID 751 (T): C 175.174 175.174 175.752 -0.578 RESID 751 (T): CA 62.508 62.508 64.906 -2.398 RESID 751 (T): CB 69.600 69.600 68.772 0.828 RESID 751 (T): H 8.008 8.008 8.313 -0.305 RESID 752 (S): N 117.588 117.588 112.515 5.073 RESID 752 (S): HA 4.567 4.567 4.515 0.052 RESID 752 (S): C 174.988 174.988 175.420 -0.432 RESID 752 (S): CA 58.856 58.856 59.373 -0.517 RESID 752 (S): CB 63.705 63.705 63.559 0.147 RESID 752 (S): H 8.168 8.168 7.659 0.509 RESID 753 (T): N 116.798 116.798 115.491 1.307 RESID 753 (T): HA 4.126 4.126 4.087 0.039 RESID 753 (T): C 174.719 174.719 174.667 0.052 RESID 753 (T): CA 62.889 62.889 64.871 -1.982 RESID 753 (T): CB 69.276 69.276 69.185 0.091 RESID 753 (T): H 8.105 8.105 7.475 0.630 RESID 754 (F): N 120.288 120.288 119.856 0.432 RESID 754 (F): HA 4.567 4.567 4.868 -0.301 RESID 754 (F): C 175.953 175.953 175.826 0.127 RESID 754 (F): CA 58.289 58.289 56.433 1.856 RESID 754 (F): CB 39.212 39.212 39.921 -0.709 RESID 754 (F): H 8.213 8.213 7.985 0.228 RESID 755 (T): N 113.153 113.153 111.249 1.904 RESID 755 (T): HA 4.159 4.159 4.343 -0.184 RESID 755 (T): C 174.225 174.225 174.133 0.092 RESID 755 (T): CA 62.446 62.446 63.279 -0.833 RESID 755 (T): CB 69.403 69.403 69.724 -0.321 RESID 755 (T): H 7.871 7.871 8.301 -0.430 RESID 756 (N): N 119.863 119.863 118.162 1.701 RESID 756 (N): HA 4.599 4.599 4.921 -0.322 RESID 756 (N): C 175.231 175.231 173.665 1.566 RESID 756 (N): CA 53.625 53.625 53.491 0.134 RESID 756 (N): CB 38.852 38.852 39.624 -0.772 RESID 756 (N): H 8.213 8.213 7.998 0.215 RESID 757 (I): N 119.671 119.671 123.336 -3.665 RESID 757 (I): HA 4.133 4.133 4.361 -0.228 RESID 757 (I): C 175.709 175.709 175.788 -0.079 RESID 757 (I): CA 61.607 61.607 58.674 2.933 RESID 757 (I): CB 38.445 38.445 40.439 -1.994 RESID 757 (I): H 7.860 7.860 7.871 -0.011 RESID 758 (T): N 115.737 115.737 115.143 0.594 RESID 758 (T): HA 4.276 4.276 4.083 0.193 RESID 758 (T): C 173.978 173.978 175.061 -1.083 RESID 758 (T): CA 61.620 61.620 63.931 -2.311 RESID 758 (T): CB 69.640 69.640 69.089 0.551 RESID 758 (T): H 7.929 7.929 8.369 -0.440 RESID 759 (Y): N 122.351 122.351 118.768 3.583 RESID 759 (Y): HA 4.567 4.567 4.503 0.064 RESID 759 (Y): C 175.349 175.349 175.850 -0.501 RESID 759 (Y): CA 57.894 57.894 59.074 -1.180 RESID 759 (Y): CB 38.782 38.782 38.773 0.009 RESID 759 (Y): H 8.048 8.048 7.781 0.267 RESID 760 (R): N 122.717 122.717 118.144 4.573 RESID 760 (R): HA 4.266 4.266 4.071 0.195 RESID 760 (R): C 176.141 176.141 174.732 1.409 RESID 760 (R): CA 55.718 55.718 57.061 -1.343 RESID 760 (R): CB 30.828 30.828 29.256 1.572 RESID 760 (R): H 8.111 8.111 8.307 -0.196 RESID 761 (G): N 109.046 109.046 103.130 5.916 RESID 761 (G): C 173.235 173.235 173.363 -0.128 RESID 761 (G): CA 45.272 45.272 44.732 0.540 RESID 761 (G): H 7.786 7.786 7.973 -0.187 N HA C CA CB H RESID 718 (L): 1.868 -0.024 -0.252 -0.338 0.273 -0.312 RESID 719 (I): 0.548 -0.251 -0.456 0.668 -0.864 0.430 RESID 720 (T): -2.760 0.022 -1.006 -2.145 0.338 -0.148 RESID 721 (I): -0.030 0.213 -1.139 -2.111 0.145 0.316 RESID 722 (H): 1.828 0.233 ----- -1.719 -0.706 0.436 RESID 723 (D): 0.669 -0.312 -0.947 -1.310 0.016 0.329 RESID 724 (R): 1.138 0.132 0.431 -2.650 3.106 0.102 RESID 725 (K): 2.567 -0.055 -0.950 -1.812 -0.069 0.349 RESID 726 (E): -0.858 -0.081 -1.445 -0.503 -0.478 0.419 RESID 727 (F): -2.085 0.055 -0.361 -0.647 -0.076 -0.220 RESID 728 (A): 0.560 0.491 -0.433 -1.350 0.591 -0.647 RESID 729 (K): -1.779 0.037 -1.034 -1.375 -1.304 0.137 RESID 730 (F): 0.143 -0.003 -0.920 -1.643 -0.325 0.241 RESID 731 (E): 1.813 0.121 -0.827 -1.279 0.272 0.010 RESID 732 (E): 0.265 0.138 -0.600 -1.000 -0.007 -0.248 RESID 733 (E): 1.461 0.041 -1.157 -0.458 -0.072 0.525 RESID 734 (R): -0.313 -0.217 -0.433 1.060 2.075 0.377 RESID 735 (A): 0.454 -0.150 -0.551 -1.204 0.021 -0.681 RESID 736 (R): -1.961 -0.092 -1.599 -1.927 0.692 0.154 RESID 737 (A): 2.669 -0.070 -0.485 -1.270 0.084 -0.124 RESID 738 (K): 2.235 -0.139 0.190 -0.109 -2.703 0.031 RESID 739 (W): -0.295 -0.385 0.660 0.908 -0.007 -0.850 RESID 740 (D): -0.920 -0.118 -0.929 -4.136 0.164 0.026 RESID 741 (T): 1.707 -0.041 -0.058 -1.050 0.662 -0.385 RESID 742 (A): 2.141 -0.289 -1.004 -0.914 -0.670 0.373 RESID 743 (N): 0.945 -0.289 -1.154 -1.119 -2.281 -0.068 RESID 744 (N): 0.401 -0.482 ----- -0.433 -1.387 0.081 RESID 745 (P): ----- -0.050 0.843 -0.897 -0.181 ----- RESID 749 (E): -0.085 -0.131 -1.652 -1.746 -0.051 -0.636 RESID 750 (A): 3.673 0.013 -1.450 -1.179 0.933 0.120 RESID 751 (T): -1.011 0.071 -0.578 -2.398 0.828 -0.305 RESID 752 (S): 5.073 0.052 -0.432 -0.517 0.147 0.509 RESID 753 (T): 1.307 0.039 0.052 -1.982 0.091 0.630 RESID 754 (F): 0.432 -0.301 0.127 1.856 -0.709 0.228 RESID 755 (T): 1.904 -0.184 0.092 -0.833 -0.321 -0.430 RESID 756 (N): 1.701 -0.322 1.566 0.134 -0.772 0.215 RESID 757 (I): -3.665 -0.228 -0.079 2.933 -1.994 -0.011 RESID 758 (T): 0.594 0.193 -1.083 -2.311 0.551 -0.440 RESID 759 (Y): 3.583 0.064 -0.501 -1.180 0.009 0.267 RESID 760 (R): 4.573 0.195 1.409 -1.343 1.572 -0.196 RESID 761 (G): 5.916 ----- -0.128 0.540 ----- -0.187 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 41 Average Difference: -0.830 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 43 Average Difference: 0.054 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 40 Average Difference: 0.453 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 42 Average Difference: 0.930 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 41 Average Difference: 0.047 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 41 Average Difference: -0.007 +/- 0.366 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.935 -3.937 RESID 717 (L): HA 4.130 4.130 4.121 0.009 RESID 717 (L): C 177.845 177.845 177.764 0.081 RESID 717 (L): CA 56.674 56.674 57.583 -0.909 RESID 717 (L): CB 41.924 41.924 40.813 1.111 RESID 717 (L): H 7.838 7.838 7.970 -0.132 RESID 718 (L): N 118.244 118.244 114.316 3.928 RESID 718 (L): HA 4.057 4.057 4.101 -0.044 RESID 718 (L): C 177.838 177.838 177.919 -0.081 RESID 718 (L): CA 56.943 56.943 57.562 -0.619 RESID 718 (L): CB 41.806 41.806 41.468 0.338 RESID 718 (L): H 7.727 7.727 8.012 -0.285 RESID 719 (I): N 116.296 116.296 117.063 -0.767 RESID 719 (I): HA 3.911 3.911 4.290 -0.379 RESID 719 (I): C 176.887 176.887 178.069 -1.182 RESID 719 (I): CA 62.960 62.960 61.440 1.520 RESID 719 (I): CB 38.219 38.219 37.520 0.699 RESID 719 (I): H 7.738 7.738 7.956 -0.218 RESID 720 (T): N 114.599 114.599 117.959 -3.360 RESID 720 (T): HA 4.161 4.161 4.180 -0.019 RESID 720 (T): C 175.578 175.578 176.282 -0.704 RESID 720 (T): CA 64.390 64.390 65.025 -0.635 RESID 720 (T): CB 69.027 69.027 68.247 0.780 RESID 720 (T): H 7.803 7.803 8.017 -0.214 RESID 721 (I): N 119.767 119.767 120.339 -0.572 RESID 721 (I): HA 3.909 3.909 3.669 0.240 RESID 721 (I): C 176.119 176.119 177.381 -1.262 RESID 721 (I): CA 63.025 63.025 63.599 -0.574 RESID 721 (I): CB 38.134 38.134 36.179 1.955 RESID 721 (I): H 7.786 7.786 7.663 0.123 RESID 722 (H): N 118.437 118.437 118.273 0.164 RESID 722 (H): HA 4.615 4.615 4.329 0.286 RESID 722 (H): CA 57.344 57.344 59.599 -2.255 RESID 722 (H): CB 29.375 29.375 30.371 -0.996 RESID 722 (H): H 8.134 8.134 7.653 0.481 RESID 723 (D): N 118.080 118.080 118.321 -0.241 RESID 723 (D): HA 4.594 4.594 4.757 -0.163 RESID 723 (D): C 176.711 176.711 177.611 -0.900 RESID 723 (D): CA 54.176 54.176 55.684 -1.508 RESID 723 (D): CB 41.480 41.480 41.122 0.358 RESID 723 (D): H 8.025 8.025 7.855 0.170 RESID 724 (R): N 120.693 120.693 119.476 1.217 RESID 724 (R): HA 4.204 4.204 4.160 0.044 RESID 724 (R): C 177.662 177.662 177.862 -0.200 RESID 724 (R): CA 56.819 56.819 58.952 -2.133 RESID 724 (R): CB 32.703 32.703 29.873 2.830 RESID 724 (R): H 8.219 8.219 7.888 0.331 RESID 725 (K): N 121.792 121.792 118.377 3.415 RESID 725 (K): HA 4.140 4.140 4.213 -0.073 RESID 725 (K): C 178.127 178.127 178.132 -0.005 RESID 725 (K): CA 57.637 57.637 58.190 -0.553 RESID 725 (K): CB 32.190 32.190 31.901 0.289 RESID 725 (K): H 8.493 8.493 7.545 0.948 RESID 726 (E): N 119.285 119.285 118.612 0.673 RESID 726 (E): HA 4.096 4.096 4.189 -0.093 RESID 726 (E): C 177.688 177.688 178.570 -0.882 RESID 726 (E): CA 58.406 58.406 58.781 -0.375 RESID 726 (E): CB 29.340 29.340 30.168 -0.828 RESID 726 (E): H 8.716 8.716 7.597 1.119 RESID 727 (F): N 118.784 118.784 120.145 -1.361 RESID 727 (F): HA 4.378 4.378 4.384 -0.006 RESID 727 (F): C 176.358 176.358 176.968 -0.610 RESID 727 (F): CA 59.332 59.332 60.123 -0.791 RESID 727 (F): CB 39.160 39.160 39.498 -0.338 RESID 727 (F): H 7.906 7.906 7.968 -0.062 RESID 728 (A): N 122.197 122.197 122.164 0.033 RESID 728 (A): HA 4.158 4.158 3.955 0.203 RESID 728 (A): C 178.513 178.513 179.382 -0.869 RESID 728 (A): CA 54.083 54.083 55.081 -0.998 RESID 728 (A): CB 18.496 18.496 18.135 0.361 RESID 728 (A): H 7.951 7.951 8.625 -0.674 RESID 729 (K): N 117.742 117.742 117.428 0.314 RESID 729 (K): HA 4.096 4.096 4.023 0.073 RESID 729 (K): C 177.562 177.562 178.935 -1.373 RESID 729 (K): CA 56.930 56.930 58.518 -1.588 RESID 729 (K): CB 30.515 30.515 32.031 -1.516 RESID 729 (K): H 7.814 7.814 7.999 -0.185 RESID 730 (F): N 119.960 119.960 119.694 0.266 RESID 730 (F): HA 4.379 4.379 4.261 0.118 RESID 730 (F): C 176.706 176.706 177.682 -0.976 RESID 730 (F): CA 59.753 59.753 60.984 -1.231 RESID 730 (F): CB 39.010 39.010 39.934 -0.924 RESID 730 (F): H 7.900 7.900 7.718 0.182 RESID 731 (E): N 119.516 119.516 119.321 0.195 RESID 731 (E): HA 4.065 4.065 3.916 0.149 RESID 731 (E): C 177.892 177.892 178.579 -0.687 RESID 731 (E): CA 57.825 57.825 59.174 -1.349 RESID 731 (E): CB 29.349 29.349 28.850 0.499 RESID 731 (E): H 8.174 8.174 8.398 -0.224 RESID 732 (E): N 120.577 120.577 119.546 1.031 RESID 732 (E): HA 4.050 4.050 3.885 0.165 RESID 732 (E): C 178.077 178.077 179.088 -1.011 RESID 732 (E): CA 58.307 58.307 59.642 -1.335 RESID 732 (E): CB 29.388 29.388 29.037 0.351 RESID 732 (E): H 8.145 8.145 8.547 -0.402 RESID 733 (E): N 119.573 119.573 118.186 1.387 RESID 733 (E): HA 4.056 4.056 3.972 0.084 RESID 733 (E): C 177.346 177.346 178.972 -1.626 RESID 733 (E): CA 58.298 58.298 59.248 -0.950 RESID 733 (E): CB 29.447 29.447 29.316 0.131 RESID 733 (E): H 8.152 8.152 7.683 0.469 RESID 734 (R): N 118.803 118.803 117.648 1.155 RESID 734 (R): HA 4.032 4.032 4.257 -0.225 RESID 734 (R): C 177.328 177.328 177.600 -0.272 RESID 734 (R): CA 58.397 58.397 57.652 0.745 RESID 734 (R): CB 32.170 32.170 29.135 3.035 RESID 734 (R): H 8.008 8.008 7.584 0.424 RESID 735 (A): N 121.734 121.734 122.657 -0.923 RESID 735 (A): HA 4.135 4.135 4.161 -0.026 RESID 735 (A): C 178.936 178.936 178.910 0.026 RESID 735 (A): CA 53.546 53.546 54.924 -1.378 RESID 735 (A): CB 18.647 18.647 19.151 -0.505 RESID 735 (A): H 7.877 7.877 8.544 -0.667 RESID 736 (R): N 118.070 118.070 119.582 -1.512 RESID 736 (R): HA 4.110 4.110 4.225 -0.115 RESID 736 (R): C 176.675 176.675 178.148 -1.473 RESID 736 (R): CA 56.737 56.737 58.703 -1.966 RESID 736 (R): CB 30.573 30.573 30.215 0.358 RESID 736 (R): H 7.854 7.854 8.383 -0.529 RESID 737 (A): N 122.582 122.582 120.390 2.192 RESID 737 (A): HA 4.151 4.151 4.197 -0.046 RESID 737 (A): C 177.676 177.676 178.447 -0.771 RESID 737 (A): CA 52.726 52.726 54.106 -1.380 RESID 737 (A): CB 18.791 18.791 18.715 0.076 RESID 737 (A): H 7.809 7.809 7.757 0.052 RESID 738 (K): N 118.494 118.494 117.014 1.480 RESID 738 (K): HA 4.159 4.159 4.270 -0.111 RESID 738 (K): C 176.523 176.523 176.145 0.378 RESID 738 (K): CA 56.468 56.468 56.521 -0.053 RESID 738 (K): CB 32.626 32.626 35.406 -2.780 RESID 738 (K): H 7.854 7.854 7.537 0.317 RESID 739 (W): N 120.538 120.538 120.407 0.131 RESID 739 (W): HA 4.599 4.599 4.994 -0.395 RESID 739 (W): C 175.937 175.937 175.392 0.545 RESID 739 (W): CA 56.932 56.932 56.188 0.744 RESID 739 (W): CB 29.522 29.522 29.764 -0.242 RESID 739 (W): H 7.967 7.967 8.697 -0.730 RESID 740 (D): N 121.078 121.078 122.044 -0.966 RESID 740 (D): HA 4.153 4.153 4.326 -0.173 RESID 740 (D): C 176.659 176.659 177.735 -1.076 RESID 740 (D): CA 54.127 54.127 57.982 -3.855 RESID 740 (D): CB 41.026 41.026 41.019 0.007 RESID 740 (D): H 8.219 8.219 7.979 0.240 RESID 741 (T): N 113.655 113.655 111.423 2.232 RESID 741 (T): HA 4.221 4.221 4.177 0.044 RESID 741 (T): C 174.807 174.807 174.663 0.144 RESID 741 (T): CA 62.439 62.439 63.349 -0.909 RESID 741 (T): CB 69.255 69.255 68.757 0.498 RESID 741 (T): H 7.946 7.946 8.316 -0.370 RESID 742 (A): N 124.530 124.530 122.863 1.667 RESID 742 (A): HA 4.193 4.193 4.618 -0.425 RESID 742 (A): C 177.516 177.516 178.804 -1.288 RESID 742 (A): CA 52.937 52.937 53.697 -0.760 RESID 742 (A): CB 18.974 18.974 19.590 -0.616 RESID 742 (A): H 8.116 8.116 7.628 0.488 RESID 743 (N): N 116.065 116.065 116.822 -0.757 RESID 743 (N): HA 4.599 4.599 4.689 -0.090 RESID 743 (N): C 174.308 174.308 175.611 -1.303 RESID 743 (N): CA 52.868 52.868 54.765 -1.897 RESID 743 (N): CB 39.097 39.097 39.507 -0.409 RESID 743 (N): H 8.048 8.048 8.542 -0.494 RESID 744 (N): N 119.536 119.536 118.967 0.569 RESID 744 (N): HA 4.608 4.608 5.167 -0.559 RESID 744 (N): CA 50.940 50.940 50.934 0.006 RESID 744 (N): CB 38.799 38.799 39.365 -0.566 RESID 744 (N): H 8.031 8.031 7.666 0.365 RESID 745 (P): HA 4.372 4.372 4.406 -0.034 RESID 745 (P): C 177.161 177.161 176.565 0.596 RESID 745 (P): CA 63.583 63.583 64.658 -1.075 RESID 745 (P): CB 31.941 31.941 32.116 -0.175 RESID 749 (E): N 121.102 121.102 120.792 0.310 RESID 749 (E): HA 4.206 4.206 4.150 0.056 RESID 749 (E): C 176.842 176.842 178.240 -1.398 RESID 749 (E): CA 56.698 56.698 58.778 -2.079 RESID 749 (E): CB 29.905 29.905 29.784 0.121 RESID 749 (E): H 8.216 8.216 8.661 -0.445 RESID 750 (A): N 124.433 124.433 120.957 3.476 RESID 750 (A): HA 4.275 4.275 4.257 0.018 RESID 750 (A): C 178.080 178.080 178.805 -0.725 RESID 750 (A): CA 53.212 53.212 54.628 -1.416 RESID 750 (A): CB 19.060 19.060 17.845 1.215 RESID 750 (A): H 8.339 8.339 8.439 -0.100 RESID 751 (T): N 111.881 111.881 112.527 -0.646 RESID 751 (T): HA 4.225 4.225 4.301 -0.076 RESID 751 (T): C 175.174 175.174 175.868 -0.694 RESID 751 (T): CA 62.508 62.508 65.273 -2.765 RESID 751 (T): CB 69.600 69.600 68.816 0.784 RESID 751 (T): H 8.008 8.008 8.102 -0.094 RESID 752 (S): N 117.588 117.588 116.169 1.419 RESID 752 (S): HA 4.567 4.567 4.479 0.088 RESID 752 (S): C 174.988 174.988 175.400 -0.412 RESID 752 (S): CA 58.856 58.856 60.319 -1.463 RESID 752 (S): CB 63.705 63.705 63.752 -0.047 RESID 752 (S): H 8.168 8.168 8.000 0.168 RESID 753 (T): N 116.798 116.798 116.057 0.741 RESID 753 (T): HA 4.126 4.126 3.936 0.190 RESID 753 (T): C 174.719 174.719 174.386 0.333 RESID 753 (T): CA 62.889 62.889 65.383 -2.494 RESID 753 (T): CB 69.276 69.276 69.287 -0.010 RESID 753 (T): H 8.105 8.105 7.383 0.722 RESID 754 (F): N 120.288 120.288 117.418 2.870 RESID 754 (F): HA 4.567 4.567 4.944 -0.377 RESID 754 (F): C 175.953 175.953 175.083 0.870 RESID 754 (F): CA 58.289 58.289 56.205 2.084 RESID 754 (F): CB 39.212 39.212 41.149 -1.937 RESID 754 (F): H 8.213 8.213 8.148 0.065 RESID 755 (T): N 113.153 113.153 113.446 -0.293 RESID 755 (T): HA 4.159 4.159 4.333 -0.174 RESID 755 (T): C 174.225 174.225 174.232 -0.007 RESID 755 (T): CA 62.446 62.446 62.606 -0.161 RESID 755 (T): CB 69.403 69.403 69.413 -0.010 RESID 755 (T): H 7.871 7.871 8.344 -0.473 RESID 756 (N): N 119.863 119.863 119.205 0.658 RESID 756 (N): HA 4.599 4.599 4.868 -0.269 RESID 756 (N): C 175.231 175.231 173.710 1.521 RESID 756 (N): CA 53.625 53.625 53.179 0.446 RESID 756 (N): CB 38.852 38.852 40.093 -1.241 RESID 756 (N): H 8.213 8.213 7.958 0.255 RESID 757 (I): N 119.671 119.671 123.854 -4.183 RESID 757 (I): HA 4.133 4.133 4.358 -0.225 RESID 757 (I): C 175.709 175.709 175.988 -0.279 RESID 757 (I): CA 61.607 61.607 60.090 1.517 RESID 757 (I): CB 38.445 38.445 39.691 -1.246 RESID 757 (I): H 7.860 7.860 8.369 -0.509 RESID 758 (T): N 115.737 115.737 117.434 -1.697 RESID 758 (T): HA 4.276 4.276 4.130 0.146 RESID 758 (T): C 173.978 173.978 175.076 -1.098 RESID 758 (T): CA 61.620 61.620 63.542 -1.923 RESID 758 (T): CB 69.640 69.640 68.876 0.764 RESID 758 (T): H 7.929 7.929 8.414 -0.485 RESID 759 (Y): N 122.351 122.351 119.226 3.125 RESID 759 (Y): HA 4.567 4.567 4.546 0.021 RESID 759 (Y): C 175.349 175.349 175.401 -0.052 RESID 759 (Y): CA 57.894 57.894 58.480 -0.586 RESID 759 (Y): CB 38.782 38.782 38.876 -0.094 RESID 759 (Y): H 8.048 8.048 7.533 0.515 RESID 760 (R): N 122.717 122.717 121.548 1.169 RESID 760 (R): HA 4.266 4.266 4.165 0.101 RESID 760 (R): C 176.141 176.141 175.658 0.483 RESID 760 (R): CA 55.718 55.718 56.819 -1.101 RESID 760 (R): CB 30.828 30.828 29.046 1.782 RESID 760 (R): H 8.111 8.111 8.373 -0.262 RESID 761 (G): N 109.046 109.046 109.969 -0.923 RESID 761 (G): C 173.235 173.235 173.593 -0.358 RESID 761 (G): CA 45.272 45.272 44.772 0.500 RESID 761 (G): H 7.786 7.786 8.429 -0.643 N HA C CA CB H RESID 718 (L): 3.928 -0.044 -0.081 -0.619 0.338 -0.285 RESID 719 (I): -0.767 -0.379 -1.182 1.520 0.699 -0.218 RESID 720 (T): -3.360 -0.019 -0.704 -0.635 0.780 -0.214 RESID 721 (I): -0.572 0.240 -1.262 -0.574 1.955 0.123 RESID 722 (H): 0.164 0.286 ----- -2.255 -0.996 0.481 RESID 723 (D): -0.241 -0.163 -0.900 -1.508 0.358 0.170 RESID 724 (R): 1.217 0.044 -0.200 -2.133 2.830 0.331 RESID 725 (K): 3.415 -0.073 -0.005 -0.553 0.289 0.948 RESID 726 (E): 0.673 -0.093 -0.882 -0.375 -0.828 1.119 RESID 727 (F): -1.361 -0.006 -0.610 -0.791 -0.338 -0.062 RESID 728 (A): 0.033 0.203 -0.869 -0.998 0.361 -0.674 RESID 729 (K): 0.314 0.073 -1.373 -1.588 -1.516 -0.185 RESID 730 (F): 0.266 0.118 -0.976 -1.231 -0.924 0.182 RESID 731 (E): 0.195 0.149 -0.687 -1.349 0.499 -0.224 RESID 732 (E): 1.031 0.165 -1.011 -1.335 0.351 -0.402 RESID 733 (E): 1.387 0.084 -1.626 -0.950 0.131 0.469 RESID 734 (R): 1.155 -0.225 -0.272 0.745 3.035 0.424 RESID 735 (A): -0.923 -0.026 0.026 -1.378 -0.505 -0.667 RESID 736 (R): -1.512 -0.115 -1.473 -1.966 0.358 -0.529 RESID 737 (A): 2.192 -0.046 -0.771 -1.380 0.076 0.052 RESID 738 (K): 1.480 -0.111 0.378 -0.053 -2.780 0.317 RESID 739 (W): 0.131 -0.395 0.545 0.744 -0.242 -0.730 RESID 740 (D): -0.966 -0.173 -1.076 -3.855 0.007 0.240 RESID 741 (T): 2.232 0.044 0.144 -0.909 0.498 -0.370 RESID 742 (A): 1.667 -0.425 -1.288 -0.760 -0.616 0.488 RESID 743 (N): -0.757 -0.090 -1.303 -1.897 -0.409 -0.494 RESID 744 (N): 0.569 -0.559 ----- 0.006 -0.566 0.365 RESID 745 (P): ----- -0.034 0.596 -1.075 -0.175 ----- RESID 749 (E): 0.310 0.056 -1.398 -2.079 0.121 -0.445 RESID 750 (A): 3.476 0.018 -0.725 -1.416 1.215 -0.100 RESID 751 (T): -0.646 -0.076 -0.694 -2.765 0.784 -0.094 RESID 752 (S): 1.419 0.088 -0.412 -1.463 -0.047 0.168 RESID 753 (T): 0.741 0.190 0.333 -2.494 -0.010 0.722 RESID 754 (F): 2.870 -0.377 0.870 2.084 -1.937 0.065 RESID 755 (T): -0.293 -0.174 -0.007 -0.161 -0.010 -0.473 RESID 756 (N): 0.658 -0.269 1.521 0.446 -1.241 0.255 RESID 757 (I): -4.183 -0.225 -0.279 1.517 -1.246 -0.509 RESID 758 (T): -1.697 0.146 -1.098 -1.923 0.764 -0.485 RESID 759 (Y): 3.125 0.021 -0.052 -0.586 -0.094 0.515 RESID 760 (R): 1.169 0.101 0.483 -1.101 1.782 -0.262 RESID 761 (G): -0.923 ----- -0.358 0.500 ----- -0.643 DATA CS_STAT_INFO N RMS: 1.843 ppm Count: 41 Average Difference: -0.334 +/- 1.835 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 43 Average Difference: 0.042 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 40 Average Difference: 0.465 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 42 Average Difference: 0.893 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 41 Average Difference: -0.094 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 41 Average Difference: 0.019 +/- 0.456 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.102 -3.104 RESID 717 (L): HA 4.130 4.130 4.192 -0.062 RESID 717 (L): C 177.845 177.845 178.047 -0.202 RESID 717 (L): CA 56.674 56.674 57.156 -0.482 RESID 717 (L): CB 41.924 41.924 41.125 0.799 RESID 717 (L): H 7.838 7.838 8.024 -0.186 RESID 718 (L): N 118.244 118.244 116.431 1.813 RESID 718 (L): HA 4.057 4.057 4.020 0.037 RESID 718 (L): C 177.838 177.838 178.399 -0.561 RESID 718 (L): CA 56.943 56.943 57.418 -0.475 RESID 718 (L): CB 41.806 41.806 41.509 0.297 RESID 718 (L): H 7.727 7.727 7.972 -0.245 RESID 719 (I): N 116.296 116.296 115.513 0.783 RESID 719 (I): HA 3.911 3.911 4.108 -0.197 RESID 719 (I): C 176.887 176.887 178.147 -1.260 RESID 719 (I): CA 62.960 62.960 63.377 -0.417 RESID 719 (I): CB 38.219 38.219 38.646 -0.427 RESID 719 (I): H 7.738 7.738 7.662 0.076 RESID 720 (T): N 114.599 114.599 117.664 -3.065 RESID 720 (T): HA 4.161 4.161 4.163 -0.002 RESID 720 (T): C 175.578 175.578 176.338 -0.760 RESID 720 (T): CA 64.390 64.390 65.486 -1.096 RESID 720 (T): CB 69.027 69.027 68.199 0.828 RESID 720 (T): H 7.803 7.803 7.936 -0.133 RESID 721 (I): N 119.767 119.767 121.746 -1.979 RESID 721 (I): HA 3.909 3.909 3.571 0.338 RESID 721 (I): C 176.119 176.119 177.418 -1.299 RESID 721 (I): CA 63.025 63.025 65.824 -2.799 RESID 721 (I): CB 38.134 38.134 37.523 0.611 RESID 721 (I): H 7.786 7.786 7.804 -0.018 RESID 722 (H): N 118.437 118.437 119.466 -1.029 RESID 722 (H): HA 4.615 4.615 4.220 0.395 RESID 722 (H): CA 57.344 57.344 60.705 -3.361 RESID 722 (H): CB 29.375 29.375 30.132 -0.757 RESID 722 (H): H 8.134 8.134 7.783 0.351 RESID 723 (D): N 118.080 118.080 119.447 -1.367 RESID 723 (D): HA 4.594 4.594 4.579 0.015 RESID 723 (D): C 176.711 176.711 178.101 -1.390 RESID 723 (D): CA 54.176 54.176 58.167 -3.991 RESID 723 (D): CB 41.480 41.480 40.568 0.912 RESID 723 (D): H 8.025 8.025 7.941 0.084 RESID 724 (R): N 120.693 120.693 120.436 0.257 RESID 724 (R): HA 4.204 4.204 4.006 0.198 RESID 724 (R): C 177.662 177.662 177.938 -0.276 RESID 724 (R): CA 56.819 56.819 59.216 -2.397 RESID 724 (R): CB 32.703 32.703 30.261 2.442 RESID 724 (R): H 8.219 8.219 8.311 -0.092 RESID 725 (K): N 121.792 121.792 117.149 4.643 RESID 725 (K): HA 4.140 4.140 4.147 -0.007 RESID 725 (K): C 178.127 178.127 178.809 -0.682 RESID 725 (K): CA 57.637 57.637 58.304 -0.667 RESID 725 (K): CB 32.190 32.190 32.034 0.156 RESID 725 (K): H 8.493 8.493 7.624 0.869 RESID 726 (E): N 119.285 119.285 118.894 0.391 RESID 726 (E): HA 4.096 4.096 4.088 0.008 RESID 726 (E): C 177.688 177.688 178.497 -0.809 RESID 726 (E): CA 58.406 58.406 58.973 -0.567 RESID 726 (E): CB 29.340 29.340 29.981 -0.641 RESID 726 (E): H 8.716 8.716 8.228 0.488 RESID 727 (F): N 118.784 118.784 119.827 -1.043 RESID 727 (F): HA 4.378 4.378 4.404 -0.026 RESID 727 (F): C 176.358 176.358 176.948 -0.590 RESID 727 (F): CA 59.332 59.332 60.053 -0.721 RESID 727 (F): CB 39.160 39.160 39.713 -0.553 RESID 727 (F): H 7.906 7.906 7.899 0.007 RESID 728 (A): N 122.197 122.197 121.871 0.326 RESID 728 (A): HA 4.158 4.158 3.984 0.174 RESID 728 (A): C 178.513 178.513 179.146 -0.633 RESID 728 (A): CA 54.083 54.083 55.259 -1.176 RESID 728 (A): CB 18.496 18.496 18.160 0.336 RESID 728 (A): H 7.951 7.951 8.660 -0.709 RESID 729 (K): N 117.742 117.742 117.870 -0.128 RESID 729 (K): HA 4.096 4.096 4.026 0.070 RESID 729 (K): C 177.562 177.562 178.803 -1.241 RESID 729 (K): CA 56.930 56.930 58.496 -1.566 RESID 729 (K): CB 30.515 30.515 32.028 -1.513 RESID 729 (K): H 7.814 7.814 8.032 -0.218 RESID 730 (F): N 119.960 119.960 120.578 -0.618 RESID 730 (F): HA 4.379 4.379 4.262 0.117 RESID 730 (F): C 176.706 176.706 176.950 -0.244 RESID 730 (F): CA 59.753 59.753 60.580 -0.827 RESID 730 (F): CB 39.010 39.010 39.856 -0.846 RESID 730 (F): H 7.900 7.900 7.863 0.037 RESID 731 (E): N 119.516 119.516 118.415 1.101 RESID 731 (E): HA 4.065 4.065 3.848 0.217 RESID 731 (E): C 177.892 177.892 178.717 -0.825 RESID 731 (E): CA 57.825 57.825 59.028 -1.203 RESID 731 (E): CB 29.349 29.349 29.002 0.347 RESID 731 (E): H 8.174 8.174 7.828 0.346 RESID 732 (E): N 120.577 120.577 119.425 1.152 RESID 732 (E): HA 4.050 4.050 3.973 0.077 RESID 732 (E): C 178.077 178.077 179.095 -1.018 RESID 732 (E): CA 58.307 58.307 59.358 -1.051 RESID 732 (E): CB 29.388 29.388 28.874 0.514 RESID 732 (E): H 8.145 8.145 8.763 -0.618 RESID 733 (E): N 119.573 119.573 118.793 0.780 RESID 733 (E): HA 4.056 4.056 3.964 0.092 RESID 733 (E): C 177.346 177.346 178.591 -1.245 RESID 733 (E): CA 58.298 58.298 59.067 -0.769 RESID 733 (E): CB 29.447 29.447 29.131 0.316 RESID 733 (E): H 8.152 8.152 7.625 0.527 RESID 734 (R): N 118.803 118.803 117.056 1.747 RESID 734 (R): HA 4.032 4.032 4.255 -0.223 RESID 734 (R): C 177.328 177.328 177.990 -0.662 RESID 734 (R): CA 58.397 58.397 56.980 1.417 RESID 734 (R): CB 32.170 32.170 29.999 2.171 RESID 734 (R): H 8.008 8.008 7.484 0.524 RESID 735 (A): N 121.734 121.734 122.295 -0.561 RESID 735 (A): HA 4.135 4.135 4.074 0.061 RESID 735 (A): C 178.936 178.936 178.915 0.021 RESID 735 (A): CA 53.546 53.546 55.328 -1.782 RESID 735 (A): CB 18.647 18.647 18.871 -0.224 RESID 735 (A): H 7.877 7.877 8.622 -0.745 RESID 736 (R): N 118.070 118.070 118.341 -0.271 RESID 736 (R): HA 4.110 4.110 4.196 -0.086 RESID 736 (R): C 176.675 176.675 178.054 -1.379 RESID 736 (R): CA 56.737 56.737 58.251 -1.514 RESID 736 (R): CB 30.573 30.573 30.369 0.204 RESID 736 (R): H 7.854 7.854 8.425 -0.571 RESID 737 (A): N 122.582 122.582 119.876 2.706 RESID 737 (A): HA 4.151 4.151 4.202 -0.051 RESID 737 (A): C 177.676 177.676 177.999 -0.323 RESID 737 (A): CA 52.726 52.726 54.092 -1.366 RESID 737 (A): CB 18.791 18.791 18.548 0.243 RESID 737 (A): H 7.809 7.809 8.091 -0.282 RESID 738 (K): N 118.494 118.494 115.303 3.191 RESID 738 (K): HA 4.159 4.159 4.299 -0.140 RESID 738 (K): C 176.523 176.523 176.633 -0.110 RESID 738 (K): CA 56.468 56.468 56.949 -0.481 RESID 738 (K): CB 32.626 32.626 35.477 -2.851 RESID 738 (K): H 7.854 7.854 7.520 0.334 RESID 739 (W): N 120.538 120.538 121.219 -0.681 RESID 739 (W): HA 4.599 4.599 4.989 -0.390 RESID 739 (W): C 175.937 175.937 175.304 0.633 RESID 739 (W): CA 56.932 56.932 56.167 0.765 RESID 739 (W): CB 29.522 29.522 29.607 -0.085 RESID 739 (W): H 7.967 7.967 8.775 -0.808 RESID 740 (D): N 121.078 121.078 120.489 0.589 RESID 740 (D): HA 4.153 4.153 4.329 -0.176 RESID 740 (D): C 176.659 176.659 177.477 -0.818 RESID 740 (D): CA 54.127 54.127 57.629 -3.502 RESID 740 (D): CB 41.026 41.026 40.341 0.685 RESID 740 (D): H 8.219 8.219 8.100 0.119 RESID 741 (T): N 113.655 113.655 113.002 0.653 RESID 741 (T): HA 4.221 4.221 4.181 0.040 RESID 741 (T): C 174.807 174.807 174.510 0.297 RESID 741 (T): CA 62.439 62.439 63.474 -1.035 RESID 741 (T): CB 69.255 69.255 68.888 0.367 RESID 741 (T): H 7.946 7.946 8.226 -0.280 RESID 742 (A): N 124.530 124.530 121.653 2.877 RESID 742 (A): HA 4.193 4.193 4.555 -0.362 RESID 742 (A): C 177.516 177.516 178.667 -1.151 RESID 742 (A): CA 52.937 52.937 53.476 -0.539 RESID 742 (A): CB 18.974 18.974 19.673 -0.699 RESID 742 (A): H 8.116 8.116 7.886 0.230 RESID 743 (N): N 116.065 116.065 116.498 -0.433 RESID 743 (N): HA 4.599 4.599 4.783 -0.184 RESID 743 (N): C 174.308 174.308 175.523 -1.215 RESID 743 (N): CA 52.868 52.868 54.061 -1.193 RESID 743 (N): CB 39.097 39.097 40.452 -1.355 RESID 743 (N): H 8.048 8.048 8.312 -0.264 RESID 744 (N): N 119.536 119.536 119.819 -0.283 RESID 744 (N): HA 4.608 4.608 5.218 -0.610 RESID 744 (N): CA 50.940 50.940 50.614 0.326 RESID 744 (N): CB 38.799 38.799 39.763 -0.964 RESID 744 (N): H 8.031 8.031 7.782 0.249 RESID 745 (P): HA 4.372 4.372 4.366 0.006 RESID 745 (P): C 177.161 177.161 176.215 0.946 RESID 745 (P): CA 63.583 63.583 63.990 -0.407 RESID 745 (P): CB 31.941 31.941 32.127 -0.186 RESID 749 (E): N 121.102 121.102 120.952 0.150 RESID 749 (E): HA 4.206 4.206 4.136 0.070 RESID 749 (E): C 176.842 176.842 177.795 -0.953 RESID 749 (E): CA 56.698 56.698 58.760 -2.062 RESID 749 (E): CB 29.905 29.905 29.628 0.277 RESID 749 (E): H 8.216 8.216 8.936 -0.720 RESID 750 (A): N 124.433 124.433 121.977 2.456 RESID 750 (A): HA 4.275 4.275 4.295 -0.020 RESID 750 (A): C 178.080 178.080 179.064 -0.984 RESID 750 (A): CA 53.212 53.212 53.882 -0.670 RESID 750 (A): CB 19.060 19.060 18.286 0.774 RESID 750 (A): H 8.339 8.339 7.897 0.442 RESID 751 (T): N 111.881 111.881 114.790 -2.909 RESID 751 (T): HA 4.225 4.225 4.052 0.173 RESID 751 (T): C 175.174 175.174 175.851 -0.677 RESID 751 (T): CA 62.508 62.508 66.144 -3.635 RESID 751 (T): CB 69.600 69.600 68.510 1.090 RESID 751 (T): H 8.008 8.008 7.960 0.048 RESID 752 (S): N 117.588 117.588 113.789 3.799 RESID 752 (S): HA 4.567 4.567 4.537 0.030 RESID 752 (S): C 174.988 174.988 175.244 -0.256 RESID 752 (S): CA 58.856 58.856 60.397 -1.541 RESID 752 (S): CB 63.705 63.705 63.716 -0.011 RESID 752 (S): H 8.168 8.168 7.583 0.585 RESID 753 (T): N 116.798 116.798 114.499 2.299 RESID 753 (T): HA 4.126 4.126 4.232 -0.106 RESID 753 (T): C 174.719 174.719 173.980 0.739 RESID 753 (T): CA 62.889 62.889 63.164 -0.275 RESID 753 (T): CB 69.276 69.276 69.332 -0.056 RESID 753 (T): H 8.105 8.105 7.525 0.580 RESID 754 (F): N 120.288 120.288 119.607 0.681 RESID 754 (F): HA 4.567 4.567 5.007 -0.440 RESID 754 (F): C 175.953 175.953 175.481 0.472 RESID 754 (F): CA 58.289 58.289 56.185 2.104 RESID 754 (F): CB 39.212 39.212 40.538 -1.326 RESID 754 (F): H 8.213 8.213 7.943 0.270 RESID 755 (T): N 113.153 113.153 113.658 -0.505 RESID 755 (T): HA 4.159 4.159 4.385 -0.226 RESID 755 (T): C 174.225 174.225 174.108 0.117 RESID 755 (T): CA 62.446 62.446 62.512 -0.066 RESID 755 (T): CB 69.403 69.403 69.688 -0.285 RESID 755 (T): H 7.871 7.871 8.337 -0.466 RESID 756 (N): N 119.863 119.863 118.028 1.835 RESID 756 (N): HA 4.599 4.599 4.912 -0.313 RESID 756 (N): C 175.231 175.231 173.623 1.608 RESID 756 (N): CA 53.625 53.625 53.657 -0.032 RESID 756 (N): CB 38.852 38.852 39.794 -0.942 RESID 756 (N): H 8.213 8.213 7.980 0.233 RESID 757 (I): N 119.671 119.671 122.575 -2.904 RESID 757 (I): HA 4.133 4.133 4.488 -0.355 RESID 757 (I): C 175.709 175.709 176.366 -0.657 RESID 757 (I): CA 61.607 61.607 59.819 1.788 RESID 757 (I): CB 38.445 38.445 40.599 -2.154 RESID 757 (I): H 7.860 7.860 7.949 -0.089 RESID 758 (T): N 115.737 115.737 116.010 -0.273 RESID 758 (T): HA 4.276 4.276 4.078 0.198 RESID 758 (T): C 173.978 173.978 174.995 -1.017 RESID 758 (T): CA 61.620 61.620 65.089 -3.469 RESID 758 (T): CB 69.640 69.640 68.901 0.739 RESID 758 (T): H 7.929 7.929 8.293 -0.364 RESID 759 (Y): N 122.351 122.351 119.544 2.807 RESID 759 (Y): HA 4.567 4.567 4.720 -0.153 RESID 759 (Y): C 175.349 175.349 175.813 -0.464 RESID 759 (Y): CA 57.894 57.894 58.843 -0.949 RESID 759 (Y): CB 38.782 38.782 39.015 -0.233 RESID 759 (Y): H 8.048 8.048 7.602 0.446 RESID 760 (R): N 122.717 122.717 115.837 6.880 RESID 760 (R): HA 4.266 4.266 4.086 0.180 RESID 760 (R): C 176.141 176.141 175.395 0.746 RESID 760 (R): CA 55.718 55.718 57.710 -1.992 RESID 760 (R): CB 30.828 30.828 29.351 1.477 RESID 760 (R): H 8.111 8.111 8.583 -0.472 RESID 761 (G): N 109.046 109.046 102.864 6.182 RESID 761 (G): C 173.235 173.235 173.309 -0.074 RESID 761 (G): CA 45.272 45.272 45.264 0.008 RESID 761 (G): H 7.786 7.786 8.064 -0.278 N HA C CA CB H RESID 718 (L): 1.813 0.037 -0.561 -0.475 0.297 -0.245 RESID 719 (I): 0.783 -0.197 -1.260 -0.417 -0.427 0.076 RESID 720 (T): -3.065 -0.002 -0.760 -1.096 0.828 -0.133 RESID 721 (I): -1.979 0.338 -1.299 -2.799 0.611 -0.018 RESID 722 (H): -1.029 0.395 ----- -3.361 -0.757 0.351 RESID 723 (D): -1.367 0.015 -1.390 -3.991 0.912 0.084 RESID 724 (R): 0.257 0.198 -0.276 -2.397 2.442 -0.092 RESID 725 (K): 4.643 -0.007 -0.682 -0.667 0.156 0.869 RESID 726 (E): 0.391 0.008 -0.809 -0.567 -0.641 0.488 RESID 727 (F): -1.043 -0.026 -0.590 -0.721 -0.553 0.007 RESID 728 (A): 0.326 0.174 -0.633 -1.176 0.336 -0.709 RESID 729 (K): -0.128 0.070 -1.241 -1.566 -1.513 -0.218 RESID 730 (F): -0.618 0.117 -0.244 -0.827 -0.846 0.037 RESID 731 (E): 1.101 0.217 -0.825 -1.203 0.347 0.346 RESID 732 (E): 1.152 0.077 -1.018 -1.051 0.514 -0.618 RESID 733 (E): 0.780 0.092 -1.245 -0.769 0.316 0.527 RESID 734 (R): 1.747 -0.223 -0.662 1.417 2.171 0.524 RESID 735 (A): -0.561 0.061 0.021 -1.782 -0.224 -0.745 RESID 736 (R): -0.271 -0.086 -1.379 -1.514 0.204 -0.571 RESID 737 (A): 2.706 -0.051 -0.323 -1.366 0.243 -0.282 RESID 738 (K): 3.191 -0.140 -0.110 -0.481 -2.851 0.334 RESID 739 (W): -0.681 -0.390 0.633 0.765 -0.085 -0.808 RESID 740 (D): 0.589 -0.176 -0.818 -3.502 0.685 0.119 RESID 741 (T): 0.653 0.040 0.297 -1.035 0.367 -0.280 RESID 742 (A): 2.877 -0.362 -1.151 -0.539 -0.699 0.230 RESID 743 (N): -0.433 -0.184 -1.215 -1.193 -1.355 -0.264 RESID 744 (N): -0.283 -0.610 ----- 0.326 -0.964 0.249 RESID 745 (P): ----- 0.006 0.946 -0.407 -0.186 ----- RESID 749 (E): 0.150 0.070 -0.953 -2.062 0.277 -0.720 RESID 750 (A): 2.456 -0.020 -0.984 -0.670 0.774 0.442 RESID 751 (T): -2.909 0.173 -0.677 -3.635 1.090 0.048 RESID 752 (S): 3.799 0.030 -0.256 -1.541 -0.011 0.585 RESID 753 (T): 2.299 -0.106 0.739 -0.275 -0.056 0.580 RESID 754 (F): 0.681 -0.440 0.472 2.104 -1.326 0.270 RESID 755 (T): -0.505 -0.226 0.117 -0.066 -0.285 -0.466 RESID 756 (N): 1.835 -0.313 1.608 -0.032 -0.942 0.233 RESID 757 (I): -2.904 -0.355 -0.657 1.788 -2.154 -0.089 RESID 758 (T): -0.273 0.198 -1.017 -3.469 0.739 -0.364 RESID 759 (Y): 2.807 -0.153 -0.464 -0.949 -0.233 0.446 RESID 760 (R): 6.880 0.180 0.746 -1.992 1.477 -0.472 RESID 761 (G): 6.182 ----- -0.074 0.008 ----- -0.278 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 41 Average Difference: -0.706 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 43 Average Difference: 0.045 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 40 Average Difference: 0.455 +/- 0.716 ppm DATA CS_STAT_INFO CA RMS: 1.704 ppm Count: 42 Average Difference: 1.040 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 41 Average Difference: 0.013 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 41 Average Difference: 0.017 +/- 0.425 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.919 -3.921 RESID 717 (L): HA 4.130 4.130 4.161 -0.031 RESID 717 (L): C 177.845 177.845 177.933 -0.088 RESID 717 (L): CA 56.674 56.674 57.578 -0.904 RESID 717 (L): CB 41.924 41.924 40.846 1.078 RESID 717 (L): H 7.838 7.838 8.013 -0.175 RESID 718 (L): N 118.244 118.244 112.695 5.549 RESID 718 (L): HA 4.057 4.057 4.165 -0.108 RESID 718 (L): C 177.838 177.838 177.408 0.430 RESID 718 (L): CA 56.943 56.943 57.401 -0.458 RESID 718 (L): CB 41.806 41.806 41.363 0.443 RESID 718 (L): H 7.727 7.727 7.825 -0.098 RESID 719 (I): N 116.296 116.296 116.595 -0.299 RESID 719 (I): HA 3.911 3.911 4.293 -0.382 RESID 719 (I): C 176.887 176.887 178.255 -1.368 RESID 719 (I): CA 62.960 62.960 61.319 1.641 RESID 719 (I): CB 38.219 38.219 38.016 0.203 RESID 719 (I): H 7.738 7.738 7.909 -0.171 RESID 720 (T): N 114.599 114.599 117.784 -3.185 RESID 720 (T): HA 4.161 4.161 4.197 -0.036 RESID 720 (T): C 175.578 175.578 176.526 -0.948 RESID 720 (T): CA 64.390 64.390 65.655 -1.265 RESID 720 (T): CB 69.027 69.027 68.261 0.766 RESID 720 (T): H 7.803 7.803 8.211 -0.408 RESID 721 (I): N 119.767 119.767 121.440 -1.673 RESID 721 (I): HA 3.909 3.909 3.583 0.326 RESID 721 (I): C 176.119 176.119 177.335 -1.216 RESID 721 (I): CA 63.025 63.025 65.594 -2.569 RESID 721 (I): CB 38.134 38.134 37.562 0.572 RESID 721 (I): H 7.786 7.786 7.665 0.121 RESID 722 (H): N 118.437 118.437 118.904 -0.467 RESID 722 (H): HA 4.615 4.615 4.201 0.414 RESID 722 (H): CA 57.344 57.344 59.975 -2.631 RESID 722 (H): CB 29.375 29.375 30.052 -0.677 RESID 722 (H): H 8.134 8.134 7.690 0.444 RESID 723 (D): N 118.080 118.080 117.836 0.244 RESID 723 (D): HA 4.594 4.594 4.645 -0.051 RESID 723 (D): C 176.711 176.711 178.215 -1.504 RESID 723 (D): CA 54.176 54.176 56.781 -2.604 RESID 723 (D): CB 41.480 41.480 40.727 0.753 RESID 723 (D): H 8.025 8.025 7.895 0.130 RESID 724 (R): N 120.693 120.693 120.534 0.159 RESID 724 (R): HA 4.204 4.204 4.084 0.120 RESID 724 (R): C 177.662 177.662 178.159 -0.497 RESID 724 (R): CA 56.819 56.819 58.918 -2.099 RESID 724 (R): CB 32.703 32.703 30.141 2.562 RESID 724 (R): H 8.219 8.219 8.223 -0.004 RESID 725 (K): N 121.792 121.792 118.107 3.685 RESID 725 (K): HA 4.140 4.140 4.185 -0.045 RESID 725 (K): C 178.127 178.127 178.444 -0.317 RESID 725 (K): CA 57.637 57.637 58.358 -0.721 RESID 725 (K): CB 32.190 32.190 32.076 0.114 RESID 725 (K): H 8.493 8.493 7.556 0.937 RESID 726 (E): N 119.285 119.285 118.654 0.631 RESID 726 (E): HA 4.096 4.096 4.144 -0.048 RESID 726 (E): C 177.688 177.688 178.884 -1.196 RESID 726 (E): CA 58.406 58.406 58.919 -0.513 RESID 726 (E): CB 29.340 29.340 30.092 -0.752 RESID 726 (E): H 8.716 8.716 7.400 1.316 RESID 727 (F): N 118.784 118.784 119.502 -0.718 RESID 727 (F): HA 4.378 4.378 4.383 -0.005 RESID 727 (F): C 176.358 176.358 176.873 -0.515 RESID 727 (F): CA 59.332 59.332 60.013 -0.681 RESID 727 (F): CB 39.160 39.160 39.639 -0.479 RESID 727 (F): H 7.906 7.906 8.238 -0.332 RESID 728 (A): N 122.197 122.197 121.376 0.821 RESID 728 (A): HA 4.158 4.158 3.664 0.494 RESID 728 (A): C 178.513 178.513 179.011 -0.498 RESID 728 (A): CA 54.083 54.083 55.042 -0.959 RESID 728 (A): CB 18.496 18.496 17.918 0.578 RESID 728 (A): H 7.951 7.951 8.127 -0.176 RESID 729 (K): N 117.742 117.742 119.011 -1.269 RESID 729 (K): HA 4.096 4.096 4.049 0.047 RESID 729 (K): C 177.562 177.562 178.550 -0.988 RESID 729 (K): CA 56.930 56.930 58.157 -1.227 RESID 729 (K): CB 30.515 30.515 31.812 -1.297 RESID 729 (K): H 7.814 7.814 7.996 -0.182 RESID 730 (F): N 119.960 119.960 119.765 0.195 RESID 730 (F): HA 4.379 4.379 4.470 -0.091 RESID 730 (F): C 176.706 176.706 177.322 -0.616 RESID 730 (F): CA 59.753 59.753 61.132 -1.379 RESID 730 (F): CB 39.010 39.010 39.681 -0.671 RESID 730 (F): H 7.900 7.900 7.887 0.013 RESID 731 (E): N 119.516 119.516 118.322 1.194 RESID 731 (E): HA 4.065 4.065 3.926 0.139 RESID 731 (E): C 177.892 177.892 178.723 -0.831 RESID 731 (E): CA 57.825 57.825 59.170 -1.345 RESID 731 (E): CB 29.349 29.349 29.043 0.306 RESID 731 (E): H 8.174 8.174 7.669 0.505 RESID 732 (E): N 120.577 120.577 120.136 0.441 RESID 732 (E): HA 4.050 4.050 3.930 0.120 RESID 732 (E): C 178.077 178.077 179.043 -0.966 RESID 732 (E): CA 58.307 58.307 59.314 -1.007 RESID 732 (E): CB 29.388 29.388 29.337 0.051 RESID 732 (E): H 8.145 8.145 8.636 -0.491 RESID 733 (E): N 119.573 119.573 118.706 0.867 RESID 733 (E): HA 4.056 4.056 3.972 0.084 RESID 733 (E): C 177.346 177.346 177.983 -0.637 RESID 733 (E): CA 58.298 58.298 59.024 -0.726 RESID 733 (E): CB 29.447 29.447 29.228 0.219 RESID 733 (E): H 8.152 8.152 7.521 0.631 RESID 734 (R): N 118.803 118.803 118.468 0.335 RESID 734 (R): HA 4.032 4.032 4.246 -0.214 RESID 734 (R): C 177.328 177.328 178.458 -1.130 RESID 734 (R): CA 58.397 58.397 57.680 0.717 RESID 734 (R): CB 32.170 32.170 30.365 1.805 RESID 734 (R): H 8.008 8.008 7.472 0.536 RESID 735 (A): N 121.734 121.734 122.910 -1.176 RESID 735 (A): HA 4.135 4.135 4.179 -0.044 RESID 735 (A): C 178.936 178.936 179.038 -0.102 RESID 735 (A): CA 53.546 53.546 55.049 -1.503 RESID 735 (A): CB 18.647 18.647 18.649 -0.002 RESID 735 (A): H 7.877 7.877 8.589 -0.712 RESID 736 (R): N 118.070 118.070 117.879 0.191 RESID 736 (R): HA 4.110 4.110 4.263 -0.153 RESID 736 (R): C 176.675 176.675 177.477 -0.802 RESID 736 (R): CA 56.737 56.737 57.714 -0.977 RESID 736 (R): CB 30.573 30.573 30.356 0.217 RESID 736 (R): H 7.854 7.854 8.397 -0.543 RESID 737 (A): N 122.582 122.582 120.584 1.998 RESID 737 (A): HA 4.151 4.151 4.217 -0.066 RESID 737 (A): C 177.676 177.676 178.242 -0.566 RESID 737 (A): CA 52.726 52.726 54.014 -1.288 RESID 737 (A): CB 18.791 18.791 18.804 -0.013 RESID 737 (A): H 7.809 7.809 7.462 0.347 RESID 738 (K): N 118.494 118.494 117.093 1.401 RESID 738 (K): HA 4.159 4.159 4.331 -0.172 RESID 738 (K): C 176.523 176.523 176.351 0.172 RESID 738 (K): CA 56.468 56.468 56.843 -0.375 RESID 738 (K): CB 32.626 32.626 35.110 -2.484 RESID 738 (K): H 7.854 7.854 7.599 0.255 RESID 739 (W): N 120.538 120.538 121.789 -1.251 RESID 739 (W): HA 4.599 4.599 5.026 -0.427 RESID 739 (W): C 175.937 175.937 175.644 0.293 RESID 739 (W): CA 56.932 56.932 55.550 1.382 RESID 739 (W): CB 29.522 29.522 29.534 -0.012 RESID 739 (W): H 7.967 7.967 8.697 -0.730 RESID 740 (D): N 121.078 121.078 120.526 0.552 RESID 740 (D): HA 4.153 4.153 4.347 -0.194 RESID 740 (D): C 176.659 176.659 177.587 -0.928 RESID 740 (D): CA 54.127 54.127 57.333 -3.206 RESID 740 (D): CB 41.026 41.026 40.215 0.811 RESID 740 (D): H 8.219 8.219 8.419 -0.200 RESID 741 (T): N 113.655 113.655 113.218 0.437 RESID 741 (T): HA 4.221 4.221 4.430 -0.209 RESID 741 (T): C 174.807 174.807 174.789 0.018 RESID 741 (T): CA 62.439 62.439 63.511 -1.072 RESID 741 (T): CB 69.255 69.255 68.565 0.690 RESID 741 (T): H 7.946 7.946 8.158 -0.212 RESID 742 (A): N 124.530 124.530 123.574 0.956 RESID 742 (A): HA 4.193 4.193 4.402 -0.209 RESID 742 (A): C 177.516 177.516 179.177 -1.661 RESID 742 (A): CA 52.937 52.937 54.218 -1.281 RESID 742 (A): CB 18.974 18.974 19.026 -0.052 RESID 742 (A): H 8.116 8.116 7.768 0.348 RESID 743 (N): N 116.065 116.065 115.695 0.370 RESID 743 (N): HA 4.599 4.599 4.668 -0.069 RESID 743 (N): C 174.308 174.308 175.002 -0.694 RESID 743 (N): CA 52.868 52.868 55.244 -2.376 RESID 743 (N): CB 39.097 39.097 39.852 -0.755 RESID 743 (N): H 8.048 8.048 8.455 -0.407 RESID 744 (N): N 119.536 119.536 117.531 2.005 RESID 744 (N): HA 4.608 4.608 5.145 -0.537 RESID 744 (N): CA 50.940 50.940 50.889 0.051 RESID 744 (N): CB 38.799 38.799 40.244 -1.445 RESID 744 (N): H 8.031 8.031 7.627 0.404 RESID 745 (P): HA 4.372 4.372 4.378 -0.006 RESID 745 (P): C 177.161 177.161 176.619 0.542 RESID 745 (P): CA 63.583 63.583 64.130 -0.547 RESID 745 (P): CB 31.941 31.941 32.283 -0.342 RESID 749 (E): N 121.102 121.102 121.257 -0.155 RESID 749 (E): HA 4.206 4.206 4.140 0.066 RESID 749 (E): C 176.842 176.842 177.979 -1.137 RESID 749 (E): CA 56.698 56.698 59.140 -2.442 RESID 749 (E): CB 29.905 29.905 29.944 -0.039 RESID 749 (E): H 8.216 8.216 8.815 -0.599 RESID 750 (A): N 124.433 124.433 120.963 3.470 RESID 750 (A): HA 4.275 4.275 4.290 -0.015 RESID 750 (A): C 178.080 178.080 179.115 -1.035 RESID 750 (A): CA 53.212 53.212 55.318 -2.106 RESID 750 (A): CB 19.060 19.060 18.213 0.847 RESID 750 (A): H 8.339 8.339 8.666 -0.327 RESID 751 (T): N 111.881 111.881 108.937 2.944 RESID 751 (T): HA 4.225 4.225 4.077 0.148 RESID 751 (T): C 175.174 175.174 175.782 -0.608 RESID 751 (T): CA 62.508 62.508 64.552 -2.044 RESID 751 (T): CB 69.600 69.600 68.207 1.393 RESID 751 (T): H 8.008 8.008 8.244 -0.236 RESID 752 (S): N 117.588 117.588 114.864 2.724 RESID 752 (S): HA 4.567 4.567 4.595 -0.028 RESID 752 (S): C 174.988 174.988 175.043 -0.055 RESID 752 (S): CA 58.856 58.856 59.221 -0.365 RESID 752 (S): CB 63.705 63.705 64.520 -0.815 RESID 752 (S): H 8.168 8.168 7.662 0.506 RESID 753 (T): N 116.798 116.798 115.807 0.991 RESID 753 (T): HA 4.126 4.126 4.122 0.004 RESID 753 (T): C 174.719 174.719 174.309 0.410 RESID 753 (T): CA 62.889 62.889 64.768 -1.879 RESID 753 (T): CB 69.276 69.276 69.278 -0.003 RESID 753 (T): H 8.105 8.105 7.439 0.666 RESID 754 (F): N 120.288 120.288 120.166 0.122 RESID 754 (F): HA 4.567 4.567 4.876 -0.309 RESID 754 (F): C 175.953 175.953 176.502 -0.549 RESID 754 (F): CA 58.289 58.289 55.711 2.578 RESID 754 (F): CB 39.212 39.212 40.406 -1.194 RESID 754 (F): H 8.213 8.213 8.070 0.143 RESID 755 (T): N 113.153 113.153 114.293 -1.140 RESID 755 (T): HA 4.159 4.159 4.327 -0.168 RESID 755 (T): C 174.225 174.225 173.919 0.306 RESID 755 (T): CA 62.446 62.446 61.640 0.806 RESID 755 (T): CB 69.403 69.403 67.330 2.073 RESID 755 (T): H 7.871 7.871 8.529 -0.658 RESID 756 (N): N 119.863 119.863 117.237 2.626 RESID 756 (N): HA 4.599 4.599 4.482 0.117 RESID 756 (N): C 175.231 175.231 173.499 1.732 RESID 756 (N): CA 53.625 53.625 54.233 -0.608 RESID 756 (N): CB 38.852 38.852 38.757 0.096 RESID 756 (N): H 8.213 8.213 7.691 0.522 RESID 757 (I): N 119.671 119.671 119.338 0.333 RESID 757 (I): HA 4.133 4.133 4.453 -0.320 RESID 757 (I): C 175.709 175.709 176.233 -0.524 RESID 757 (I): CA 61.607 61.607 59.975 1.632 RESID 757 (I): CB 38.445 38.445 40.066 -1.621 RESID 757 (I): H 7.860 7.860 8.197 -0.337 RESID 758 (T): N 115.737 115.737 118.106 -2.369 RESID 758 (T): HA 4.276 4.276 4.192 0.084 RESID 758 (T): C 173.978 173.978 175.165 -1.187 RESID 758 (T): CA 61.620 61.620 64.418 -2.798 RESID 758 (T): CB 69.640 69.640 68.885 0.755 RESID 758 (T): H 7.929 7.929 8.319 -0.390 RESID 759 (Y): N 122.351 122.351 119.330 3.021 RESID 759 (Y): HA 4.567 4.567 4.551 0.016 RESID 759 (Y): C 175.349 175.349 175.285 0.064 RESID 759 (Y): CA 57.894 57.894 58.788 -0.895 RESID 759 (Y): CB 38.782 38.782 38.634 0.148 RESID 759 (Y): H 8.048 8.048 7.481 0.567 RESID 760 (R): N 122.717 122.717 120.994 1.723 RESID 760 (R): HA 4.266 4.266 4.100 0.166 RESID 760 (R): C 176.141 176.141 175.467 0.674 RESID 760 (R): CA 55.718 55.718 56.913 -1.195 RESID 760 (R): CB 30.828 30.828 29.148 1.680 RESID 760 (R): H 8.111 8.111 8.270 -0.159 RESID 761 (G): N 109.046 109.046 106.640 2.406 RESID 761 (G): C 173.235 173.235 172.791 0.444 RESID 761 (G): CA 45.272 45.272 45.186 0.086 RESID 761 (G): H 7.786 7.786 8.314 -0.528 N HA C CA CB H RESID 718 (L): 5.549 -0.108 0.430 -0.458 0.443 -0.098 RESID 719 (I): -0.299 -0.382 -1.368 1.641 0.203 -0.171 RESID 720 (T): -3.185 -0.036 -0.948 -1.265 0.766 -0.408 RESID 721 (I): -1.673 0.326 -1.216 -2.569 0.572 0.121 RESID 722 (H): -0.467 0.414 ----- -2.631 -0.677 0.444 RESID 723 (D): 0.244 -0.051 -1.504 -2.604 0.753 0.130 RESID 724 (R): 0.159 0.120 -0.497 -2.099 2.562 -0.004 RESID 725 (K): 3.685 -0.045 -0.317 -0.721 0.114 0.937 RESID 726 (E): 0.631 -0.048 -1.196 -0.513 -0.752 1.316 RESID 727 (F): -0.718 -0.005 -0.515 -0.681 -0.479 -0.332 RESID 728 (A): 0.821 0.494 -0.498 -0.959 0.578 -0.176 RESID 729 (K): -1.269 0.047 -0.988 -1.227 -1.297 -0.182 RESID 730 (F): 0.195 -0.091 -0.616 -1.379 -0.671 0.013 RESID 731 (E): 1.194 0.139 -0.831 -1.345 0.306 0.505 RESID 732 (E): 0.441 0.120 -0.966 -1.007 0.051 -0.491 RESID 733 (E): 0.867 0.084 -0.637 -0.726 0.219 0.631 RESID 734 (R): 0.335 -0.214 -1.130 0.717 1.805 0.536 RESID 735 (A): -1.176 -0.044 -0.102 -1.503 -0.002 -0.712 RESID 736 (R): 0.191 -0.153 -0.802 -0.977 0.217 -0.543 RESID 737 (A): 1.998 -0.066 -0.566 -1.288 -0.013 0.347 RESID 738 (K): 1.401 -0.172 0.172 -0.375 -2.484 0.255 RESID 739 (W): -1.251 -0.427 0.293 1.382 -0.012 -0.730 RESID 740 (D): 0.552 -0.194 -0.928 -3.206 0.811 -0.200 RESID 741 (T): 0.437 -0.209 0.018 -1.072 0.690 -0.212 RESID 742 (A): 0.956 -0.209 -1.661 -1.281 -0.052 0.348 RESID 743 (N): 0.370 -0.069 -0.694 -2.376 -0.755 -0.407 RESID 744 (N): 2.005 -0.537 ----- 0.051 -1.445 0.404 RESID 745 (P): ----- -0.006 0.542 -0.547 -0.342 ----- RESID 749 (E): -0.155 0.066 -1.137 -2.442 -0.039 -0.599 RESID 750 (A): 3.470 -0.015 -1.035 -2.106 0.847 -0.327 RESID 751 (T): 2.944 0.148 -0.608 -2.044 1.393 -0.236 RESID 752 (S): 2.724 -0.028 -0.055 -0.365 -0.815 0.506 RESID 753 (T): 0.991 0.004 0.410 -1.879 -0.003 0.666 RESID 754 (F): 0.122 -0.309 -0.549 2.578 -1.194 0.143 RESID 755 (T): -1.140 -0.168 0.306 0.806 2.073 -0.658 RESID 756 (N): 2.626 0.117 1.732 -0.608 0.096 0.522 RESID 757 (I): 0.333 -0.320 -0.524 1.632 -1.621 -0.337 RESID 758 (T): -2.369 0.084 -1.187 -2.798 0.755 -0.390 RESID 759 (Y): 3.021 0.016 0.064 -0.895 0.148 0.567 RESID 760 (R): 1.723 0.166 0.674 -1.195 1.680 -0.159 RESID 761 (G): 2.406 ----- 0.444 0.086 ----- -0.528 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 41 Average Difference: -0.604 +/- 1.866 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 43 Average Difference: 0.037 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 40 Average Difference: 0.452 +/- 0.709 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 42 Average Difference: 0.932 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 41 Average Difference: -0.134 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 41 Average Difference: -0.008 +/- 0.483 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.547 -3.549 RESID 717 (L): HA 4.130 4.130 4.290 -0.160 RESID 717 (L): C 177.845 177.845 177.594 0.251 RESID 717 (L): CA 56.674 56.674 57.309 -0.635 RESID 717 (L): CB 41.924 41.924 41.261 0.663 RESID 717 (L): H 7.838 7.838 7.872 -0.034 RESID 718 (L): N 118.244 118.244 115.188 3.056 RESID 718 (L): HA 4.057 4.057 4.129 -0.072 RESID 718 (L): C 177.838 177.838 178.118 -0.280 RESID 718 (L): CA 56.943 56.943 57.659 -0.716 RESID 718 (L): CB 41.806 41.806 41.190 0.616 RESID 718 (L): H 7.727 7.727 8.030 -0.303 RESID 719 (I): N 116.296 116.296 116.971 -0.675 RESID 719 (I): HA 3.911 3.911 4.005 -0.094 RESID 719 (I): C 176.887 176.887 177.993 -1.106 RESID 719 (I): CA 62.960 62.960 63.706 -0.746 RESID 719 (I): CB 38.219 38.219 37.943 0.276 RESID 719 (I): H 7.738 7.738 7.389 0.349 RESID 720 (T): N 114.599 114.599 116.710 -2.111 RESID 720 (T): HA 4.161 4.161 4.103 0.058 RESID 720 (T): C 175.578 175.578 176.625 -1.047 RESID 720 (T): CA 64.390 64.390 66.287 -1.897 RESID 720 (T): CB 69.027 69.027 68.636 0.391 RESID 720 (T): H 7.803 7.803 7.307 0.496 RESID 721 (I): N 119.767 119.767 121.138 -1.371 RESID 721 (I): HA 3.909 3.909 3.599 0.310 RESID 721 (I): C 176.119 176.119 177.065 -0.946 RESID 721 (I): CA 63.025 63.025 66.398 -3.373 RESID 721 (I): CB 38.134 38.134 37.678 0.456 RESID 721 (I): H 7.786 7.786 8.338 -0.552 RESID 722 (H): N 118.437 118.437 118.876 -0.439 RESID 722 (H): HA 4.615 4.615 4.200 0.415 RESID 722 (H): CA 57.344 57.344 60.014 -2.670 RESID 722 (H): CB 29.375 29.375 29.828 -0.454 RESID 722 (H): H 8.134 8.134 7.584 0.550 RESID 723 (D): N 118.080 118.080 118.439 -0.359 RESID 723 (D): HA 4.594 4.594 4.640 -0.046 RESID 723 (D): C 176.711 176.711 178.431 -1.720 RESID 723 (D): CA 54.176 54.176 56.985 -2.809 RESID 723 (D): CB 41.480 41.480 41.222 0.258 RESID 723 (D): H 8.025 8.025 7.691 0.334 RESID 724 (R): N 120.693 120.693 121.884 -1.191 RESID 724 (R): HA 4.204 4.204 4.018 0.186 RESID 724 (R): C 177.662 177.662 177.904 -0.242 RESID 724 (R): CA 56.819 56.819 59.652 -2.833 RESID 724 (R): CB 32.703 32.703 30.358 2.345 RESID 724 (R): H 8.219 8.219 8.414 -0.195 RESID 725 (K): N 121.792 121.792 117.472 4.320 RESID 725 (K): HA 4.140 4.140 4.186 -0.046 RESID 725 (K): C 178.127 178.127 178.403 -0.276 RESID 725 (K): CA 57.637 57.637 58.313 -0.676 RESID 725 (K): CB 32.190 32.190 31.892 0.298 RESID 725 (K): H 8.493 8.493 8.209 0.284 RESID 726 (E): N 119.285 119.285 118.713 0.572 RESID 726 (E): HA 4.096 4.096 4.135 -0.039 RESID 726 (E): C 177.688 177.688 177.961 -0.273 RESID 726 (E): CA 58.406 58.406 58.542 -0.136 RESID 726 (E): CB 29.340 29.340 30.047 -0.706 RESID 726 (E): H 8.716 8.716 7.661 1.055 RESID 727 (F): N 118.784 118.784 119.333 -0.549 RESID 727 (F): HA 4.378 4.378 4.442 -0.064 RESID 727 (F): C 176.358 176.358 176.818 -0.460 RESID 727 (F): CA 59.332 59.332 59.628 -0.296 RESID 727 (F): CB 39.160 39.160 39.776 -0.616 RESID 727 (F): H 7.906 7.906 8.343 -0.437 RESID 728 (A): N 122.197 122.197 122.659 -0.462 RESID 728 (A): HA 4.158 4.158 3.852 0.306 RESID 728 (A): C 178.513 178.513 179.640 -1.127 RESID 728 (A): CA 54.083 54.083 54.853 -0.770 RESID 728 (A): CB 18.496 18.496 18.065 0.431 RESID 728 (A): H 7.951 7.951 7.882 0.069 RESID 729 (K): N 117.742 117.742 117.627 0.115 RESID 729 (K): HA 4.096 4.096 4.278 -0.182 RESID 729 (K): C 177.562 177.562 178.839 -1.277 RESID 729 (K): CA 56.930 56.930 58.633 -1.703 RESID 729 (K): CB 30.515 30.515 31.979 -1.464 RESID 729 (K): H 7.814 7.814 8.156 -0.342 RESID 730 (F): N 119.960 119.960 118.986 0.974 RESID 730 (F): HA 4.379 4.379 4.301 0.078 RESID 730 (F): C 176.706 176.706 177.673 -0.967 RESID 730 (F): CA 59.753 59.753 61.118 -1.365 RESID 730 (F): CB 39.010 39.010 39.905 -0.895 RESID 730 (F): H 7.900 7.900 7.776 0.124 RESID 731 (E): N 119.516 119.516 119.284 0.232 RESID 731 (E): HA 4.065 4.065 3.969 0.096 RESID 731 (E): C 177.892 177.892 178.643 -0.751 RESID 731 (E): CA 57.825 57.825 59.270 -1.445 RESID 731 (E): CB 29.349 29.349 28.841 0.508 RESID 731 (E): H 8.174 8.174 8.290 -0.116 RESID 732 (E): N 120.577 120.577 120.042 0.535 RESID 732 (E): HA 4.050 4.050 3.924 0.126 RESID 732 (E): C 178.077 178.077 179.023 -0.946 RESID 732 (E): CA 58.307 58.307 59.409 -1.102 RESID 732 (E): CB 29.388 29.388 29.140 0.248 RESID 732 (E): H 8.145 8.145 8.584 -0.439 RESID 733 (E): N 119.573 119.573 119.004 0.569 RESID 733 (E): HA 4.056 4.056 3.992 0.064 RESID 733 (E): C 177.346 177.346 178.775 -1.429 RESID 733 (E): CA 58.298 58.298 59.018 -0.720 RESID 733 (E): CB 29.447 29.447 29.384 0.063 RESID 733 (E): H 8.152 8.152 7.559 0.593 RESID 734 (R): N 118.803 118.803 118.692 0.111 RESID 734 (R): HA 4.032 4.032 4.255 -0.223 RESID 734 (R): C 177.328 177.328 177.768 -0.440 RESID 734 (R): CA 58.397 58.397 57.706 0.690 RESID 734 (R): CB 32.170 32.170 30.001 2.169 RESID 734 (R): H 8.008 8.008 7.654 0.354 RESID 735 (A): N 121.734 121.734 122.046 -0.312 RESID 735 (A): HA 4.135 4.135 4.091 0.044 RESID 735 (A): C 178.936 178.936 178.904 0.032 RESID 735 (A): CA 53.546 53.546 55.199 -1.653 RESID 735 (A): CB 18.647 18.647 18.897 -0.250 RESID 735 (A): H 7.877 7.877 8.333 -0.456 RESID 736 (R): N 118.070 118.070 119.314 -1.244 RESID 736 (R): HA 4.110 4.110 4.231 -0.121 RESID 736 (R): C 176.675 176.675 178.212 -1.537 RESID 736 (R): CA 56.737 56.737 58.627 -1.890 RESID 736 (R): CB 30.573 30.573 30.292 0.281 RESID 736 (R): H 7.854 7.854 8.533 -0.679 RESID 737 (A): N 122.582 122.582 119.771 2.811 RESID 737 (A): HA 4.151 4.151 4.181 -0.030 RESID 737 (A): C 177.676 177.676 177.883 -0.207 RESID 737 (A): CA 52.726 52.726 54.128 -1.402 RESID 737 (A): CB 18.791 18.791 18.530 0.261 RESID 737 (A): H 7.809 7.809 8.104 -0.295 RESID 738 (K): N 118.494 118.494 113.360 5.134 RESID 738 (K): HA 4.159 4.159 4.423 -0.264 RESID 738 (K): C 176.523 176.523 176.808 -0.285 RESID 738 (K): CA 56.468 56.468 56.632 -0.164 RESID 738 (K): CB 32.626 32.626 34.678 -2.051 RESID 738 (K): H 7.854 7.854 7.601 0.253 RESID 739 (W): N 120.538 120.538 122.537 -1.999 RESID 739 (W): HA 4.599 4.599 5.023 -0.424 RESID 739 (W): C 175.937 175.937 175.531 0.406 RESID 739 (W): CA 56.932 56.932 56.070 0.862 RESID 739 (W): CB 29.522 29.522 29.883 -0.361 RESID 739 (W): H 7.967 7.967 8.763 -0.796 RESID 740 (D): N 121.078 121.078 120.851 0.227 RESID 740 (D): HA 4.153 4.153 4.377 -0.224 RESID 740 (D): C 176.659 176.659 177.309 -0.650 RESID 740 (D): CA 54.127 54.127 57.573 -3.446 RESID 740 (D): CB 41.026 41.026 40.392 0.634 RESID 740 (D): H 8.219 8.219 8.122 0.097 RESID 741 (T): N 113.655 113.655 112.583 1.072 RESID 741 (T): HA 4.221 4.221 4.151 0.070 RESID 741 (T): C 174.807 174.807 174.457 0.350 RESID 741 (T): CA 62.439 62.439 63.462 -1.023 RESID 741 (T): CB 69.255 69.255 68.856 0.399 RESID 741 (T): H 7.946 7.946 8.149 -0.203 RESID 742 (A): N 124.530 124.530 122.563 1.967 RESID 742 (A): HA 4.193 4.193 4.650 -0.457 RESID 742 (A): C 177.516 177.516 178.830 -1.314 RESID 742 (A): CA 52.937 52.937 53.505 -0.568 RESID 742 (A): CB 18.974 18.974 19.689 -0.715 RESID 742 (A): H 8.116 8.116 7.587 0.529 RESID 743 (N): N 116.065 116.065 116.082 -0.017 RESID 743 (N): HA 4.599 4.599 4.708 -0.109 RESID 743 (N): C 174.308 174.308 174.680 -0.372 RESID 743 (N): CA 52.868 52.868 55.288 -2.421 RESID 743 (N): CB 39.097 39.097 40.097 -1.000 RESID 743 (N): H 8.048 8.048 8.502 -0.454 RESID 744 (N): N 119.536 119.536 117.552 1.984 RESID 744 (N): HA 4.608 4.608 5.110 -0.502 RESID 744 (N): CA 50.940 50.940 50.817 0.123 RESID 744 (N): CB 38.799 38.799 41.113 -2.314 RESID 744 (N): H 8.031 8.031 7.482 0.549 RESID 745 (P): HA 4.372 4.372 4.487 -0.115 RESID 745 (P): C 177.161 177.161 176.240 0.921 RESID 745 (P): CA 63.583 63.583 64.385 -0.802 RESID 745 (P): CB 31.941 31.941 32.189 -0.248 RESID 749 (E): N 121.102 121.102 121.284 -0.182 RESID 749 (E): HA 4.206 4.206 4.128 0.078 RESID 749 (E): C 176.842 176.842 177.811 -0.969 RESID 749 (E): CA 56.698 56.698 58.776 -2.078 RESID 749 (E): CB 29.905 29.905 30.111 -0.206 RESID 749 (E): H 8.216 8.216 8.969 -0.753 RESID 750 (A): N 124.433 124.433 120.887 3.546 RESID 750 (A): HA 4.275 4.275 4.195 0.080 RESID 750 (A): C 178.080 178.080 178.516 -0.436 RESID 750 (A): CA 53.212 53.212 54.502 -1.290 RESID 750 (A): CB 19.060 19.060 17.592 1.468 RESID 750 (A): H 8.339 8.339 8.430 -0.091 RESID 751 (T): N 111.881 111.881 113.599 -1.718 RESID 751 (T): HA 4.225 4.225 4.076 0.149 RESID 751 (T): C 175.174 175.174 176.019 -0.845 RESID 751 (T): CA 62.508 62.508 66.169 -3.661 RESID 751 (T): CB 69.600 69.600 68.338 1.262 RESID 751 (T): H 8.008 8.008 8.115 -0.107 RESID 752 (S): N 117.588 117.588 113.696 3.892 RESID 752 (S): HA 4.567 4.567 4.588 -0.021 RESID 752 (S): C 174.988 174.988 175.372 -0.384 RESID 752 (S): CA 58.856 58.856 59.959 -1.103 RESID 752 (S): CB 63.705 63.705 63.270 0.435 RESID 752 (S): H 8.168 8.168 7.713 0.455 RESID 753 (T): N 116.798 116.798 115.763 1.035 RESID 753 (T): HA 4.126 4.126 4.077 0.049 RESID 753 (T): C 174.719 174.719 174.112 0.607 RESID 753 (T): CA 62.889 62.889 64.016 -1.127 RESID 753 (T): CB 69.276 69.276 69.087 0.189 RESID 753 (T): H 8.105 8.105 7.058 1.047 RESID 754 (F): N 120.288 120.288 119.145 1.143 RESID 754 (F): HA 4.567 4.567 5.037 -0.470 RESID 754 (F): C 175.953 175.953 175.662 0.291 RESID 754 (F): CA 58.289 58.289 56.686 1.603 RESID 754 (F): CB 39.212 39.212 40.618 -1.406 RESID 754 (F): H 8.213 8.213 8.143 0.070 RESID 755 (T): N 113.153 113.153 113.103 0.050 RESID 755 (T): HA 4.159 4.159 4.404 -0.245 RESID 755 (T): C 174.225 174.225 174.338 -0.113 RESID 755 (T): CA 62.446 62.446 62.378 0.068 RESID 755 (T): CB 69.403 69.403 69.550 -0.147 RESID 755 (T): H 7.871 7.871 8.352 -0.481 RESID 756 (N): N 119.863 119.863 118.983 0.880 RESID 756 (N): HA 4.599 4.599 4.873 -0.274 RESID 756 (N): C 175.231 175.231 173.760 1.471 RESID 756 (N): CA 53.625 53.625 53.435 0.190 RESID 756 (N): CB 38.852 38.852 39.533 -0.681 RESID 756 (N): H 8.213 8.213 8.071 0.142 RESID 757 (I): N 119.671 119.671 123.698 -4.027 RESID 757 (I): HA 4.133 4.133 4.330 -0.197 RESID 757 (I): C 175.709 175.709 175.704 0.005 RESID 757 (I): CA 61.607 61.607 60.094 1.513 RESID 757 (I): CB 38.445 38.445 40.214 -1.769 RESID 757 (I): H 7.860 7.860 8.265 -0.405 RESID 758 (T): N 115.737 115.737 116.231 -0.494 RESID 758 (T): HA 4.276 4.276 4.124 0.152 RESID 758 (T): C 173.978 173.978 175.211 -1.233 RESID 758 (T): CA 61.620 61.620 63.453 -1.833 RESID 758 (T): CB 69.640 69.640 69.106 0.534 RESID 758 (T): H 7.929 7.929 8.369 -0.440 RESID 759 (Y): N 122.351 122.351 118.555 3.796 RESID 759 (Y): HA 4.567 4.567 4.534 0.033 RESID 759 (Y): C 175.349 175.349 175.519 -0.170 RESID 759 (Y): CA 57.894 57.894 58.241 -0.347 RESID 759 (Y): CB 38.782 38.782 38.760 0.022 RESID 759 (Y): H 8.048 8.048 7.835 0.213 RESID 760 (R): N 122.717 122.717 118.922 3.795 RESID 760 (R): HA 4.266 4.266 3.998 0.268 RESID 760 (R): C 176.141 176.141 175.422 0.719 RESID 760 (R): CA 55.718 55.718 57.162 -1.444 RESID 760 (R): CB 30.828 30.828 29.312 1.516 RESID 760 (R): H 8.111 8.111 8.393 -0.282 RESID 761 (G): N 109.046 109.046 106.667 2.379 RESID 761 (G): C 173.235 173.235 173.050 0.185 RESID 761 (G): CA 45.272 45.272 45.208 0.064 RESID 761 (G): H 7.786 7.786 8.304 -0.518 N HA C CA CB H RESID 718 (L): 3.056 -0.072 -0.280 -0.716 0.616 -0.303 RESID 719 (I): -0.675 -0.094 -1.106 -0.746 0.276 0.349 RESID 720 (T): -2.111 0.058 -1.047 -1.897 0.391 0.496 RESID 721 (I): -1.371 0.310 -0.946 -3.373 0.456 -0.552 RESID 722 (H): -0.439 0.415 ----- -2.670 -0.454 0.550 RESID 723 (D): -0.359 -0.046 -1.720 -2.809 0.258 0.334 RESID 724 (R): -1.191 0.186 -0.242 -2.833 2.345 -0.195 RESID 725 (K): 4.320 -0.046 -0.276 -0.676 0.298 0.284 RESID 726 (E): 0.572 -0.039 -0.273 -0.136 -0.706 1.055 RESID 727 (F): -0.549 -0.064 -0.460 -0.296 -0.616 -0.437 RESID 728 (A): -0.462 0.306 -1.127 -0.770 0.431 0.069 RESID 729 (K): 0.115 -0.182 -1.277 -1.703 -1.464 -0.342 RESID 730 (F): 0.974 0.078 -0.967 -1.365 -0.895 0.124 RESID 731 (E): 0.232 0.096 -0.751 -1.445 0.508 -0.116 RESID 732 (E): 0.535 0.126 -0.946 -1.102 0.248 -0.439 RESID 733 (E): 0.569 0.064 -1.429 -0.720 0.063 0.593 RESID 734 (R): 0.111 -0.223 -0.440 0.690 2.169 0.354 RESID 735 (A): -0.312 0.044 0.032 -1.653 -0.250 -0.456 RESID 736 (R): -1.244 -0.121 -1.537 -1.890 0.281 -0.679 RESID 737 (A): 2.811 -0.030 -0.207 -1.402 0.261 -0.295 RESID 738 (K): 5.134 -0.264 -0.285 -0.164 -2.051 0.253 RESID 739 (W): -1.999 -0.424 0.406 0.862 -0.361 -0.796 RESID 740 (D): 0.227 -0.224 -0.650 -3.446 0.634 0.097 RESID 741 (T): 1.072 0.070 0.350 -1.023 0.399 -0.203 RESID 742 (A): 1.967 -0.457 -1.314 -0.568 -0.715 0.529 RESID 743 (N): -0.017 -0.109 -0.372 -2.421 -1.000 -0.454 RESID 744 (N): 1.984 -0.502 ----- 0.123 -2.314 0.549 RESID 745 (P): ----- -0.115 0.921 -0.802 -0.248 ----- RESID 749 (E): -0.182 0.078 -0.969 -2.078 -0.206 -0.753 RESID 750 (A): 3.546 0.080 -0.436 -1.290 1.468 -0.091 RESID 751 (T): -1.718 0.149 -0.845 -3.661 1.262 -0.107 RESID 752 (S): 3.892 -0.021 -0.384 -1.103 0.435 0.455 RESID 753 (T): 1.035 0.049 0.607 -1.127 0.189 1.047 RESID 754 (F): 1.143 -0.470 0.291 1.603 -1.406 0.070 RESID 755 (T): 0.050 -0.245 -0.113 0.068 -0.147 -0.481 RESID 756 (N): 0.880 -0.274 1.471 0.190 -0.681 0.142 RESID 757 (I): -4.027 -0.197 0.005 1.513 -1.769 -0.405 RESID 758 (T): -0.494 0.152 -1.233 -1.833 0.534 -0.440 RESID 759 (Y): 3.796 0.033 -0.170 -0.347 0.022 0.213 RESID 760 (R): 3.795 0.268 0.719 -1.444 1.516 -0.282 RESID 761 (G): 2.379 ----- 0.185 0.064 ----- -0.518 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 41 Average Difference: -0.573 +/- 2.073 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 43 Average Difference: 0.037 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 40 Average Difference: 0.414 +/- 0.717 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 42 Average Difference: 1.072 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 41 Average Difference: -0.011 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 41 Average Difference: 0.020 +/- 0.464 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.305 -2.307 RESID 717 (L): HA 4.130 4.130 4.328 -0.198 RESID 717 (L): C 177.845 177.845 177.469 0.376 RESID 717 (L): CA 56.674 56.674 57.355 -0.681 RESID 717 (L): CB 41.924 41.924 41.560 0.364 RESID 717 (L): H 7.838 7.838 7.906 -0.068 RESID 718 (L): N 118.244 118.244 117.836 0.408 RESID 718 (L): HA 4.057 4.057 4.096 -0.039 RESID 718 (L): C 177.838 177.838 179.147 -1.309 RESID 718 (L): CA 56.943 56.943 57.862 -0.919 RESID 718 (L): CB 41.806 41.806 41.133 0.673 RESID 718 (L): H 7.727 7.727 8.212 -0.485 RESID 719 (I): N 116.296 116.296 116.798 -0.502 RESID 719 (I): HA 3.911 3.911 3.974 -0.063 RESID 719 (I): C 176.887 176.887 178.049 -1.162 RESID 719 (I): CA 62.960 62.960 62.579 0.381 RESID 719 (I): CB 38.219 38.219 37.305 0.914 RESID 719 (I): H 7.738 7.738 7.320 0.418 RESID 720 (T): N 114.599 114.599 117.283 -2.684 RESID 720 (T): HA 4.161 4.161 4.080 0.081 RESID 720 (T): C 175.578 175.578 176.899 -1.321 RESID 720 (T): CA 64.390 64.390 66.267 -1.877 RESID 720 (T): CB 69.027 69.027 68.599 0.428 RESID 720 (T): H 7.803 7.803 7.920 -0.117 RESID 721 (I): N 119.767 119.767 121.384 -1.617 RESID 721 (I): HA 3.909 3.909 3.673 0.236 RESID 721 (I): C 176.119 176.119 177.473 -1.354 RESID 721 (I): CA 63.025 63.025 65.859 -2.834 RESID 721 (I): CB 38.134 38.134 37.823 0.311 RESID 721 (I): H 7.786 7.786 8.182 -0.396 RESID 722 (H): N 118.437 118.437 118.832 -0.395 RESID 722 (H): HA 4.615 4.615 4.256 0.359 RESID 722 (H): CA 57.344 57.344 60.206 -2.862 RESID 722 (H): CB 29.375 29.375 29.993 -0.618 RESID 722 (H): H 8.134 8.134 7.470 0.664 RESID 723 (D): N 118.080 118.080 118.722 -0.642 RESID 723 (D): HA 4.594 4.594 4.600 -0.006 RESID 723 (D): C 176.711 176.711 178.569 -1.858 RESID 723 (D): CA 54.176 54.176 57.007 -2.831 RESID 723 (D): CB 41.480 41.480 40.603 0.877 RESID 723 (D): H 8.025 8.025 8.030 -0.005 RESID 724 (R): N 120.693 120.693 120.204 0.489 RESID 724 (R): HA 4.204 4.204 4.028 0.176 RESID 724 (R): C 177.662 177.662 178.166 -0.504 RESID 724 (R): CA 56.819 56.819 59.587 -2.768 RESID 724 (R): CB 32.703 32.703 30.233 2.470 RESID 724 (R): H 8.219 8.219 8.033 0.186 RESID 725 (K): N 121.792 121.792 117.428 4.364 RESID 725 (K): HA 4.140 4.140 4.108 0.032 RESID 725 (K): C 178.127 178.127 178.885 -0.758 RESID 725 (K): CA 57.637 57.637 58.820 -1.183 RESID 725 (K): CB 32.190 32.190 32.149 0.041 RESID 725 (K): H 8.493 8.493 7.551 0.942 RESID 726 (E): N 119.285 119.285 118.887 0.398 RESID 726 (E): HA 4.096 4.096 4.183 -0.087 RESID 726 (E): C 177.688 177.688 178.536 -0.848 RESID 726 (E): CA 58.406 58.406 58.867 -0.461 RESID 726 (E): CB 29.340 29.340 29.803 -0.463 RESID 726 (E): H 8.716 8.716 7.446 1.270 RESID 727 (F): N 118.784 118.784 119.152 -0.368 RESID 727 (F): HA 4.378 4.378 4.453 -0.075 RESID 727 (F): C 176.358 176.358 177.386 -1.028 RESID 727 (F): CA 59.332 59.332 60.204 -0.872 RESID 727 (F): CB 39.160 39.160 39.775 -0.615 RESID 727 (F): H 7.906 7.906 8.089 -0.183 RESID 728 (A): N 122.197 122.197 121.981 0.216 RESID 728 (A): HA 4.158 4.158 4.234 -0.076 RESID 728 (A): C 178.513 178.513 179.209 -0.696 RESID 728 (A): CA 54.083 54.083 55.298 -1.215 RESID 728 (A): CB 18.496 18.496 17.946 0.550 RESID 728 (A): H 7.951 7.951 8.850 -0.899 RESID 729 (K): N 117.742 117.742 119.784 -2.042 RESID 729 (K): HA 4.096 4.096 4.081 0.015 RESID 729 (K): C 177.562 177.562 178.754 -1.192 RESID 729 (K): CA 56.930 56.930 58.245 -1.315 RESID 729 (K): CB 30.515 30.515 31.825 -1.310 RESID 729 (K): H 7.814 7.814 7.921 -0.107 RESID 730 (F): N 119.960 119.960 117.788 2.172 RESID 730 (F): HA 4.379 4.379 4.168 0.211 RESID 730 (F): C 176.706 176.706 177.981 -1.275 RESID 730 (F): CA 59.753 59.753 62.230 -2.477 RESID 730 (F): CB 39.010 39.010 38.962 0.048 RESID 730 (F): H 7.900 7.900 8.481 -0.581 RESID 731 (E): N 119.516 119.516 118.204 1.312 RESID 731 (E): HA 4.065 4.065 4.111 -0.046 RESID 731 (E): C 177.892 177.892 178.913 -1.021 RESID 731 (E): CA 57.825 57.825 59.137 -1.312 RESID 731 (E): CB 29.349 29.349 29.183 0.166 RESID 731 (E): H 8.174 8.174 8.105 0.069 RESID 732 (E): N 120.577 120.577 120.265 0.312 RESID 732 (E): HA 4.050 4.050 4.093 -0.043 RESID 732 (E): C 178.077 178.077 179.488 -1.411 RESID 732 (E): CA 58.307 58.307 59.244 -0.937 RESID 732 (E): CB 29.388 29.388 28.976 0.412 RESID 732 (E): H 8.145 8.145 8.518 -0.373 RESID 733 (E): N 119.573 119.573 118.710 0.863 RESID 733 (E): HA 4.056 4.056 4.051 0.005 RESID 733 (E): C 177.346 177.346 178.404 -1.058 RESID 733 (E): CA 58.298 58.298 58.953 -0.654 RESID 733 (E): CB 29.447 29.447 29.437 0.010 RESID 733 (E): H 8.152 8.152 7.978 0.174 RESID 734 (R): N 118.803 118.803 119.178 -0.375 RESID 734 (R): HA 4.032 4.032 4.306 -0.274 RESID 734 (R): C 177.328 177.328 177.694 -0.366 RESID 734 (R): CA 58.397 58.397 57.526 0.870 RESID 734 (R): CB 32.170 32.170 30.480 1.690 RESID 734 (R): H 8.008 8.008 7.706 0.302 RESID 735 (A): N 121.734 121.734 120.969 0.765 RESID 735 (A): HA 4.135 4.135 4.329 -0.194 RESID 735 (A): C 178.936 178.936 179.371 -0.435 RESID 735 (A): CA 53.546 53.546 54.597 -1.051 RESID 735 (A): CB 18.647 18.647 18.767 -0.120 RESID 735 (A): H 7.877 7.877 8.632 -0.755 RESID 736 (R): N 118.070 118.070 120.433 -2.363 RESID 736 (R): HA 4.110 4.110 4.259 -0.149 RESID 736 (R): C 176.675 176.675 178.442 -1.767 RESID 736 (R): CA 56.737 56.737 58.652 -1.915 RESID 736 (R): CB 30.573 30.573 30.174 0.399 RESID 736 (R): H 7.854 7.854 8.222 -0.368 RESID 737 (A): N 122.582 122.582 120.511 2.071 RESID 737 (A): HA 4.151 4.151 4.221 -0.070 RESID 737 (A): C 177.676 177.676 178.505 -0.829 RESID 737 (A): CA 52.726 52.726 54.335 -1.609 RESID 737 (A): CB 18.791 18.791 18.734 0.057 RESID 737 (A): H 7.809 7.809 7.920 -0.111 RESID 738 (K): N 118.494 118.494 116.074 2.420 RESID 738 (K): HA 4.159 4.159 4.352 -0.193 RESID 738 (K): C 176.523 176.523 176.673 -0.150 RESID 738 (K): CA 56.468 56.468 57.319 -0.851 RESID 738 (K): CB 32.626 32.626 35.165 -2.539 RESID 738 (K): H 7.854 7.854 7.840 0.014 RESID 739 (W): N 120.538 120.538 121.305 -0.767 RESID 739 (W): HA 4.599 4.599 5.039 -0.440 RESID 739 (W): C 175.937 175.937 175.654 0.283 RESID 739 (W): CA 56.932 56.932 55.827 1.105 RESID 739 (W): CB 29.522 29.522 29.147 0.375 RESID 739 (W): H 7.967 7.967 8.891 -0.924 RESID 740 (D): N 121.078 121.078 121.268 -0.190 RESID 740 (D): HA 4.153 4.153 4.342 -0.189 RESID 740 (D): C 176.659 176.659 177.341 -0.682 RESID 740 (D): CA 54.127 54.127 57.843 -3.716 RESID 740 (D): CB 41.026 41.026 40.265 0.761 RESID 740 (D): H 8.219 8.219 8.256 -0.037 RESID 741 (T): N 113.655 113.655 112.373 1.282 RESID 741 (T): HA 4.221 4.221 4.248 -0.027 RESID 741 (T): C 174.807 174.807 174.413 0.394 RESID 741 (T): CA 62.439 62.439 63.388 -0.949 RESID 741 (T): CB 69.255 69.255 68.864 0.391 RESID 741 (T): H 7.946 7.946 8.155 -0.209 RESID 742 (A): N 124.530 124.530 122.689 1.841 RESID 742 (A): HA 4.193 4.193 4.579 -0.386 RESID 742 (A): C 177.516 177.516 178.845 -1.329 RESID 742 (A): CA 52.937 52.937 53.735 -0.798 RESID 742 (A): CB 18.974 18.974 19.518 -0.544 RESID 742 (A): H 8.116 8.116 7.582 0.534 RESID 743 (N): N 116.065 116.065 115.520 0.545 RESID 743 (N): HA 4.599 4.599 4.763 -0.164 RESID 743 (N): C 174.308 174.308 174.554 -0.246 RESID 743 (N): CA 52.868 52.868 54.828 -1.960 RESID 743 (N): CB 39.097 39.097 40.185 -1.088 RESID 743 (N): H 8.048 8.048 8.514 -0.466 RESID 744 (N): N 119.536 119.536 118.354 1.182 RESID 744 (N): HA 4.608 4.608 5.208 -0.600 RESID 744 (N): CA 50.940 50.940 50.047 0.893 RESID 744 (N): CB 38.799 38.799 41.536 -2.737 RESID 744 (N): H 8.031 8.031 7.746 0.285 RESID 745 (P): HA 4.372 4.372 4.354 0.018 RESID 745 (P): C 177.161 177.161 176.442 0.719 RESID 745 (P): CA 63.583 63.583 65.096 -1.512 RESID 745 (P): CB 31.941 31.941 32.257 -0.316 RESID 749 (E): N 121.102 121.102 120.760 0.342 RESID 749 (E): HA 4.206 4.206 4.128 0.078 RESID 749 (E): C 176.842 176.842 178.237 -1.395 RESID 749 (E): CA 56.698 56.698 59.154 -2.456 RESID 749 (E): CB 29.905 29.905 29.865 0.040 RESID 749 (E): H 8.216 8.216 8.939 -0.723 RESID 750 (A): N 124.433 124.433 119.879 4.554 RESID 750 (A): HA 4.275 4.275 4.426 -0.151 RESID 750 (A): C 178.080 178.080 179.135 -1.055 RESID 750 (A): CA 53.212 53.212 54.174 -0.962 RESID 750 (A): CB 19.060 19.060 18.316 0.744 RESID 750 (A): H 8.339 8.339 8.178 0.161 RESID 751 (T): N 111.881 111.881 113.733 -1.852 RESID 751 (T): HA 4.225 4.225 4.065 0.160 RESID 751 (T): C 175.174 175.174 176.106 -0.932 RESID 751 (T): CA 62.508 62.508 65.674 -3.166 RESID 751 (T): CB 69.600 69.600 68.389 1.211 RESID 751 (T): H 8.008 8.008 8.183 -0.175 RESID 752 (S): N 117.588 117.588 115.865 1.723 RESID 752 (S): HA 4.567 4.567 4.448 0.119 RESID 752 (S): C 174.988 174.988 175.712 -0.724 RESID 752 (S): CA 58.856 58.856 61.294 -2.438 RESID 752 (S): CB 63.705 63.705 63.531 0.174 RESID 752 (S): H 8.168 8.168 7.818 0.350 RESID 753 (T): N 116.798 116.798 113.448 3.350 RESID 753 (T): HA 4.126 4.126 4.319 -0.193 RESID 753 (T): C 174.719 174.719 174.884 -0.165 RESID 753 (T): CA 62.889 62.889 63.624 -0.735 RESID 753 (T): CB 69.276 69.276 69.648 -0.372 RESID 753 (T): H 8.105 8.105 7.953 0.152 RESID 754 (F): N 120.288 120.288 121.030 -0.742 RESID 754 (F): HA 4.567 4.567 4.874 -0.307 RESID 754 (F): C 175.953 175.953 175.812 0.141 RESID 754 (F): CA 58.289 58.289 57.146 1.143 RESID 754 (F): CB 39.212 39.212 40.917 -1.705 RESID 754 (F): H 8.213 8.213 8.269 -0.056 RESID 755 (T): N 113.153 113.153 112.867 0.286 RESID 755 (T): HA 4.159 4.159 4.445 -0.286 RESID 755 (T): C 174.225 174.225 173.595 0.630 RESID 755 (T): CA 62.446 62.446 62.957 -0.511 RESID 755 (T): CB 69.403 69.403 69.889 -0.486 RESID 755 (T): H 7.871 7.871 8.368 -0.497 RESID 756 (N): N 119.863 119.863 119.774 0.089 RESID 756 (N): HA 4.599 4.599 4.982 -0.383 RESID 756 (N): C 175.231 175.231 174.025 1.206 RESID 756 (N): CA 53.625 53.625 53.083 0.542 RESID 756 (N): CB 38.852 38.852 39.701 -0.849 RESID 756 (N): H 8.213 8.213 8.439 -0.226 RESID 757 (I): N 119.671 119.671 120.787 -1.116 RESID 757 (I): HA 4.133 4.133 4.598 -0.465 RESID 757 (I): C 175.709 175.709 177.117 -1.408 RESID 757 (I): CA 61.607 61.607 59.793 1.814 RESID 757 (I): CB 38.445 38.445 39.507 -1.062 RESID 757 (I): H 7.860 7.860 7.788 0.072 RESID 758 (T): N 115.737 115.737 116.263 -0.526 RESID 758 (T): HA 4.276 4.276 3.939 0.337 RESID 758 (T): C 173.978 173.978 174.123 -0.145 RESID 758 (T): CA 61.620 61.620 64.862 -3.242 RESID 758 (T): CB 69.640 69.640 68.556 1.084 RESID 758 (T): H 7.929 7.929 8.459 -0.530 RESID 759 (Y): N 122.351 122.351 117.137 5.214 RESID 759 (Y): HA 4.567 4.567 4.556 0.011 RESID 759 (Y): C 175.349 175.349 174.759 0.590 RESID 759 (Y): CA 57.894 57.894 57.655 0.239 RESID 759 (Y): CB 38.782 38.782 38.974 -0.192 RESID 759 (Y): H 8.048 8.048 7.887 0.161 RESID 760 (R): N 122.717 122.717 119.383 3.334 RESID 760 (R): HA 4.266 4.266 3.937 0.329 RESID 760 (R): C 176.141 176.141 175.001 1.140 RESID 760 (R): CA 55.718 55.718 56.861 -1.143 RESID 760 (R): CB 30.828 30.828 29.089 1.739 RESID 760 (R): H 8.111 8.111 8.168 -0.057 RESID 761 (G): N 109.046 109.046 108.023 1.023 RESID 761 (G): C 173.235 173.235 173.604 -0.369 RESID 761 (G): CA 45.272 45.272 44.989 0.283 RESID 761 (G): H 7.786 7.786 8.124 -0.338 N HA C CA CB H RESID 718 (L): 0.408 -0.039 -1.309 -0.919 0.673 -0.485 RESID 719 (I): -0.502 -0.063 -1.162 0.381 0.914 0.418 RESID 720 (T): -2.684 0.081 -1.321 -1.877 0.428 -0.117 RESID 721 (I): -1.617 0.236 -1.354 -2.834 0.311 -0.396 RESID 722 (H): -0.395 0.359 ----- -2.862 -0.618 0.664 RESID 723 (D): -0.642 -0.006 -1.858 -2.831 0.877 -0.005 RESID 724 (R): 0.489 0.176 -0.504 -2.768 2.470 0.186 RESID 725 (K): 4.364 0.032 -0.758 -1.183 0.041 0.942 RESID 726 (E): 0.398 -0.087 -0.848 -0.461 -0.463 1.270 RESID 727 (F): -0.368 -0.075 -1.028 -0.872 -0.615 -0.183 RESID 728 (A): 0.216 -0.076 -0.696 -1.215 0.550 -0.899 RESID 729 (K): -2.042 0.015 -1.192 -1.315 -1.310 -0.107 RESID 730 (F): 2.172 0.211 -1.275 -2.477 0.048 -0.581 RESID 731 (E): 1.312 -0.046 -1.021 -1.312 0.166 0.069 RESID 732 (E): 0.312 -0.043 -1.411 -0.937 0.412 -0.373 RESID 733 (E): 0.863 0.005 -1.058 -0.654 0.010 0.174 RESID 734 (R): -0.375 -0.274 -0.366 0.870 1.690 0.302 RESID 735 (A): 0.765 -0.194 -0.435 -1.051 -0.120 -0.755 RESID 736 (R): -2.363 -0.149 -1.767 -1.915 0.399 -0.368 RESID 737 (A): 2.071 -0.070 -0.829 -1.609 0.057 -0.111 RESID 738 (K): 2.420 -0.193 -0.150 -0.851 -2.539 0.014 RESID 739 (W): -0.767 -0.440 0.283 1.105 0.375 -0.924 RESID 740 (D): -0.190 -0.189 -0.682 -3.716 0.761 -0.037 RESID 741 (T): 1.282 -0.027 0.394 -0.949 0.391 -0.209 RESID 742 (A): 1.841 -0.386 -1.329 -0.798 -0.544 0.534 RESID 743 (N): 0.545 -0.164 -0.246 -1.960 -1.088 -0.466 RESID 744 (N): 1.182 -0.600 ----- 0.893 -2.737 0.285 RESID 745 (P): ----- 0.018 0.719 -1.512 -0.316 ----- RESID 749 (E): 0.342 0.078 -1.395 -2.456 0.040 -0.723 RESID 750 (A): 4.554 -0.151 -1.055 -0.962 0.744 0.161 RESID 751 (T): -1.852 0.160 -0.932 -3.166 1.211 -0.175 RESID 752 (S): 1.723 0.119 -0.724 -2.438 0.174 0.350 RESID 753 (T): 3.350 -0.193 -0.165 -0.735 -0.372 0.152 RESID 754 (F): -0.742 -0.307 0.141 1.143 -1.705 -0.056 RESID 755 (T): 0.286 -0.286 0.630 -0.511 -0.486 -0.497 RESID 756 (N): 0.089 -0.383 1.206 0.542 -0.849 -0.226 RESID 757 (I): -1.116 -0.465 -1.408 1.814 -1.062 0.072 RESID 758 (T): -0.526 0.337 -0.145 -3.242 1.084 -0.530 RESID 759 (Y): 5.214 0.011 0.590 0.239 -0.192 0.161 RESID 760 (R): 3.334 0.329 1.140 -1.143 1.739 -0.057 RESID 761 (G): 1.023 ----- -0.369 0.283 ----- -0.338 DATA CS_STAT_INFO N RMS: 1.919 ppm Count: 41 Average Difference: -0.538 +/- 1.865 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 43 Average Difference: 0.064 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 40 Average Difference: 0.583 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 1.722 ppm Count: 42 Average Difference: 1.118 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 41 Average Difference: -0.022 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 41 Average Difference: 0.072 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 123.308 -3.310 RESID 717 (L): HA 4.130 4.130 4.261 -0.131 RESID 717 (L): C 177.845 177.845 177.597 0.248 RESID 717 (L): CA 56.674 56.674 57.287 -0.613 RESID 717 (L): CB 41.924 41.924 41.312 0.612 RESID 717 (L): H 7.838 7.838 7.859 -0.021 RESID 718 (L): N 118.244 118.244 114.358 3.886 RESID 718 (L): HA 4.057 4.057 4.176 -0.119 RESID 718 (L): C 177.838 177.838 177.594 0.244 RESID 718 (L): CA 56.943 56.943 57.543 -0.600 RESID 718 (L): CB 41.806 41.806 41.248 0.558 RESID 718 (L): H 7.727 7.727 7.998 -0.271 RESID 719 (I): N 116.296 116.296 116.745 -0.449 RESID 719 (I): HA 3.911 3.911 4.288 -0.377 RESID 719 (I): C 176.887 176.887 178.023 -1.136 RESID 719 (I): CA 62.960 62.960 60.855 2.105 RESID 719 (I): CB 38.219 38.219 38.242 -0.023 RESID 719 (I): H 7.738 7.738 7.448 0.290 RESID 720 (T): N 114.599 114.599 117.817 -3.218 RESID 720 (T): HA 4.161 4.161 4.094 0.067 RESID 720 (T): C 175.578 175.578 176.469 -0.891 RESID 720 (T): CA 64.390 64.390 65.869 -1.479 RESID 720 (T): CB 69.027 69.027 68.406 0.621 RESID 720 (T): H 7.803 7.803 7.869 -0.066 RESID 721 (I): N 119.767 119.767 121.069 -1.302 RESID 721 (I): HA 3.909 3.909 3.625 0.284 RESID 721 (I): C 176.119 176.119 177.119 -1.000 RESID 721 (I): CA 63.025 63.025 65.415 -2.390 RESID 721 (I): CB 38.134 38.134 37.766 0.368 RESID 721 (I): H 7.786 7.786 7.615 0.171 RESID 722 (H): N 118.437 118.437 118.377 0.060 RESID 722 (H): HA 4.615 4.615 4.311 0.304 RESID 722 (H): CA 57.344 57.344 60.141 -2.797 RESID 722 (H): CB 29.375 29.375 30.465 -1.090 RESID 722 (H): H 8.134 8.134 7.671 0.463 RESID 723 (D): N 118.080 118.080 119.420 -1.340 RESID 723 (D): HA 4.594 4.594 4.560 0.034 RESID 723 (D): C 176.711 176.711 178.174 -1.463 RESID 723 (D): CA 54.176 54.176 57.376 -3.200 RESID 723 (D): CB 41.480 41.480 40.799 0.681 RESID 723 (D): H 8.025 8.025 7.767 0.258 RESID 724 (R): N 120.693 120.693 119.852 0.841 RESID 724 (R): HA 4.204 4.204 4.003 0.201 RESID 724 (R): C 177.662 177.662 177.796 -0.134 RESID 724 (R): CA 56.819 56.819 59.146 -2.327 RESID 724 (R): CB 32.703 32.703 30.180 2.523 RESID 724 (R): H 8.219 8.219 8.238 -0.019 RESID 725 (K): N 121.792 121.792 117.063 4.729 RESID 725 (K): HA 4.140 4.140 4.110 0.030 RESID 725 (K): C 178.127 178.127 178.215 -0.088 RESID 725 (K): CA 57.637 57.637 59.413 -1.776 RESID 725 (K): CB 32.190 32.190 32.309 -0.119 RESID 725 (K): H 8.493 8.493 7.495 0.998 RESID 726 (E): N 119.285 119.285 118.332 0.953 RESID 726 (E): HA 4.096 4.096 4.190 -0.094 RESID 726 (E): C 177.688 177.688 178.361 -0.673 RESID 726 (E): CA 58.406 58.406 58.734 -0.328 RESID 726 (E): CB 29.340 29.340 29.810 -0.470 RESID 726 (E): H 8.716 8.716 7.516 1.200 RESID 727 (F): N 118.784 118.784 118.874 -0.090 RESID 727 (F): HA 4.378 4.378 4.458 -0.080 RESID 727 (F): C 176.358 176.358 177.431 -1.073 RESID 727 (F): CA 59.332 59.332 59.863 -0.531 RESID 727 (F): CB 39.160 39.160 39.646 -0.486 RESID 727 (F): H 7.906 7.906 8.313 -0.407 RESID 728 (A): N 122.197 122.197 122.108 0.089 RESID 728 (A): HA 4.158 4.158 4.184 -0.026 RESID 728 (A): C 178.513 178.513 179.215 -0.702 RESID 728 (A): CA 54.083 54.083 55.182 -1.099 RESID 728 (A): CB 18.496 18.496 18.032 0.464 RESID 728 (A): H 7.951 7.951 8.074 -0.123 RESID 729 (K): N 117.742 117.742 119.690 -1.948 RESID 729 (K): HA 4.096 4.096 4.309 -0.213 RESID 729 (K): C 177.562 177.562 178.620 -1.058 RESID 729 (K): CA 56.930 56.930 58.114 -1.184 RESID 729 (K): CB 30.515 30.515 31.738 -1.223 RESID 729 (K): H 7.814 7.814 7.799 0.015 RESID 730 (F): N 119.960 119.960 119.547 0.413 RESID 730 (F): HA 4.379 4.379 4.227 0.152 RESID 730 (F): C 176.706 176.706 177.452 -0.746 RESID 730 (F): CA 59.753 59.753 61.821 -2.067 RESID 730 (F): CB 39.010 39.010 39.409 -0.399 RESID 730 (F): H 7.900 7.900 8.130 -0.230 RESID 731 (E): N 119.516 119.516 118.296 1.220 RESID 731 (E): HA 4.065 4.065 4.117 -0.052 RESID 731 (E): C 177.892 177.892 178.914 -1.022 RESID 731 (E): CA 57.825 57.825 59.188 -1.363 RESID 731 (E): CB 29.349 29.349 29.178 0.171 RESID 731 (E): H 8.174 8.174 8.217 -0.043 RESID 732 (E): N 120.577 120.577 120.009 0.568 RESID 732 (E): HA 4.050 4.050 3.988 0.062 RESID 732 (E): C 178.077 178.077 178.999 -0.922 RESID 732 (E): CA 58.307 58.307 59.511 -1.204 RESID 732 (E): CB 29.388 29.388 29.387 0.001 RESID 732 (E): H 8.145 8.145 8.540 -0.395 RESID 733 (E): N 119.573 119.573 118.214 1.359 RESID 733 (E): HA 4.056 4.056 4.038 0.018 RESID 733 (E): C 177.346 177.346 178.229 -0.883 RESID 733 (E): CA 58.298 58.298 58.880 -0.583 RESID 733 (E): CB 29.447 29.447 29.259 0.188 RESID 733 (E): H 8.152 8.152 7.732 0.420 RESID 734 (R): N 118.803 118.803 118.900 -0.097 RESID 734 (R): HA 4.032 4.032 4.255 -0.223 RESID 734 (R): C 177.328 177.328 177.658 -0.330 RESID 734 (R): CA 58.397 58.397 57.901 0.496 RESID 734 (R): CB 32.170 32.170 30.313 1.857 RESID 734 (R): H 8.008 8.008 7.583 0.425 RESID 735 (A): N 121.734 121.734 121.066 0.668 RESID 735 (A): HA 4.135 4.135 4.255 -0.120 RESID 735 (A): C 178.936 178.936 179.425 -0.489 RESID 735 (A): CA 53.546 53.546 54.686 -1.140 RESID 735 (A): CB 18.647 18.647 18.829 -0.182 RESID 735 (A): H 7.877 7.877 8.395 -0.518 RESID 736 (R): N 118.070 118.070 118.943 -0.873 RESID 736 (R): HA 4.110 4.110 4.226 -0.116 RESID 736 (R): C 176.675 176.675 178.148 -1.473 RESID 736 (R): CA 56.737 56.737 58.419 -1.682 RESID 736 (R): CB 30.573 30.573 30.334 0.239 RESID 736 (R): H 7.854 7.854 8.536 -0.682 RESID 737 (A): N 122.582 122.582 120.779 1.803 RESID 737 (A): HA 4.151 4.151 4.208 -0.057 RESID 737 (A): C 177.676 177.676 178.354 -0.678 RESID 737 (A): CA 52.726 52.726 54.251 -1.525 RESID 737 (A): CB 18.791 18.791 18.595 0.196 RESID 737 (A): H 7.809 7.809 8.128 -0.319 RESID 738 (K): N 118.494 118.494 114.092 4.402 RESID 738 (K): HA 4.159 4.159 4.419 -0.260 RESID 738 (K): C 176.523 176.523 176.737 -0.214 RESID 738 (K): CA 56.468 56.468 56.688 -0.220 RESID 738 (K): CB 32.626 32.626 35.407 -2.781 RESID 738 (K): H 7.854 7.854 7.718 0.136 RESID 739 (W): N 120.538 120.538 121.395 -0.857 RESID 739 (W): HA 4.599 4.599 5.001 -0.402 RESID 739 (W): C 175.937 175.937 175.483 0.454 RESID 739 (W): CA 56.932 56.932 56.014 0.918 RESID 739 (W): CB 29.522 29.522 29.396 0.126 RESID 739 (W): H 7.967 7.967 8.681 -0.714 RESID 740 (D): N 121.078 121.078 120.676 0.402 RESID 740 (D): HA 4.153 4.153 4.351 -0.198 RESID 740 (D): C 176.659 176.659 177.479 -0.820 RESID 740 (D): CA 54.127 54.127 57.578 -3.451 RESID 740 (D): CB 41.026 41.026 40.300 0.726 RESID 740 (D): H 8.219 8.219 8.195 0.024 RESID 741 (T): N 113.655 113.655 112.824 0.831 RESID 741 (T): HA 4.221 4.221 4.180 0.041 RESID 741 (T): C 174.807 174.807 174.503 0.304 RESID 741 (T): CA 62.439 62.439 63.540 -1.101 RESID 741 (T): CB 69.255 69.255 68.914 0.341 RESID 741 (T): H 7.946 7.946 8.170 -0.224 RESID 742 (A): N 124.530 124.530 122.593 1.937 RESID 742 (A): HA 4.193 4.193 4.558 -0.365 RESID 742 (A): C 177.516 177.516 178.837 -1.321 RESID 742 (A): CA 52.937 52.937 53.756 -0.819 RESID 742 (A): CB 18.974 18.974 19.451 -0.477 RESID 742 (A): H 8.116 8.116 7.646 0.470 RESID 743 (N): N 116.065 116.065 116.697 -0.632 RESID 743 (N): HA 4.599 4.599 4.714 -0.115 RESID 743 (N): C 174.308 174.308 175.545 -1.237 RESID 743 (N): CA 52.868 52.868 54.782 -1.914 RESID 743 (N): CB 39.097 39.097 39.692 -0.595 RESID 743 (N): H 8.048 8.048 8.477 -0.429 RESID 744 (N): N 119.536 119.536 118.530 1.006 RESID 744 (N): HA 4.608 4.608 5.191 -0.583 RESID 744 (N): CA 50.940 50.940 50.794 0.146 RESID 744 (N): CB 38.799 38.799 39.940 -1.141 RESID 744 (N): H 8.031 8.031 7.769 0.262 RESID 745 (P): HA 4.372 4.372 4.323 0.049 RESID 745 (P): C 177.161 177.161 176.518 0.643 RESID 745 (P): CA 63.583 63.583 64.427 -0.844 RESID 745 (P): CB 31.941 31.941 32.225 -0.284 RESID 749 (E): N 121.102 121.102 120.251 0.851 RESID 749 (E): HA 4.206 4.206 4.331 -0.125 RESID 749 (E): C 176.842 176.842 177.374 -0.532 RESID 749 (E): CA 56.698 56.698 58.574 -1.876 RESID 749 (E): CB 29.905 29.905 29.927 -0.022 RESID 749 (E): H 8.216 8.216 8.861 -0.645 RESID 750 (A): N 124.433 124.433 119.944 4.489 RESID 750 (A): HA 4.275 4.275 4.469 -0.194 RESID 750 (A): C 178.080 178.080 178.950 -0.870 RESID 750 (A): CA 53.212 53.212 53.080 0.132 RESID 750 (A): CB 19.060 19.060 19.268 -0.208 RESID 750 (A): H 8.339 8.339 7.800 0.539 RESID 751 (T): N 111.881 111.881 115.929 -4.048 RESID 751 (T): HA 4.225 4.225 3.912 0.313 RESID 751 (T): C 175.174 175.174 176.180 -1.006 RESID 751 (T): CA 62.508 62.508 67.424 -4.916 RESID 751 (T): CB 69.600 69.600 68.395 1.205 RESID 751 (T): H 8.008 8.008 8.100 -0.092 RESID 752 (S): N 117.588 117.588 113.072 4.516 RESID 752 (S): HA 4.567 4.567 4.267 0.300 RESID 752 (S): C 174.988 174.988 175.886 -0.898 RESID 752 (S): CA 58.856 58.856 60.369 -1.513 RESID 752 (S): CB 63.705 63.705 62.924 0.781 RESID 752 (S): H 8.168 8.168 8.307 -0.139 RESID 753 (T): N 116.798 116.798 113.935 2.863 RESID 753 (T): HA 4.126 4.126 4.069 0.057 RESID 753 (T): C 174.719 174.719 174.609 0.110 RESID 753 (T): CA 62.889 62.889 64.001 -1.112 RESID 753 (T): CB 69.276 69.276 68.979 0.297 RESID 753 (T): H 8.105 8.105 8.034 0.071 RESID 754 (F): N 120.288 120.288 118.469 1.819 RESID 754 (F): HA 4.567 4.567 4.913 -0.346 RESID 754 (F): C 175.953 175.953 175.383 0.570 RESID 754 (F): CA 58.289 58.289 56.397 1.892 RESID 754 (F): CB 39.212 39.212 40.333 -1.121 RESID 754 (F): H 8.213 8.213 7.728 0.485 RESID 755 (T): N 113.153 113.153 112.478 0.675 RESID 755 (T): HA 4.159 4.159 4.448 -0.289 RESID 755 (T): C 174.225 174.225 173.667 0.558 RESID 755 (T): CA 62.446 62.446 61.698 0.748 RESID 755 (T): CB 69.403 69.403 70.582 -1.179 RESID 755 (T): H 7.871 7.871 8.338 -0.467 RESID 756 (N): N 119.863 119.863 119.315 0.548 RESID 756 (N): HA 4.599 4.599 4.914 -0.315 RESID 756 (N): C 175.231 175.231 173.611 1.620 RESID 756 (N): CA 53.625 53.625 53.421 0.204 RESID 756 (N): CB 38.852 38.852 40.042 -1.190 RESID 756 (N): H 8.213 8.213 7.958 0.255 RESID 757 (I): N 119.671 119.671 123.829 -4.158 RESID 757 (I): HA 4.133 4.133 4.485 -0.352 RESID 757 (I): C 175.709 175.709 176.396 -0.687 RESID 757 (I): CA 61.607 61.607 60.346 1.261 RESID 757 (I): CB 38.445 38.445 40.822 -2.377 RESID 757 (I): H 7.860 7.860 8.394 -0.534 RESID 758 (T): N 115.737 115.737 115.913 -0.176 RESID 758 (T): HA 4.276 4.276 4.139 0.137 RESID 758 (T): C 173.978 173.978 175.243 -1.265 RESID 758 (T): CA 61.620 61.620 64.294 -2.674 RESID 758 (T): CB 69.640 69.640 68.775 0.865 RESID 758 (T): H 7.929 7.929 8.119 -0.190 RESID 759 (Y): N 122.351 122.351 118.789 3.562 RESID 759 (Y): HA 4.567 4.567 4.704 -0.137 RESID 759 (Y): C 175.349 175.349 175.726 -0.377 RESID 759 (Y): CA 57.894 57.894 58.547 -0.653 RESID 759 (Y): CB 38.782 38.782 39.072 -0.290 RESID 759 (Y): H 8.048 8.048 7.523 0.525 RESID 760 (R): N 122.717 122.717 118.141 4.576 RESID 760 (R): HA 4.266 4.266 4.021 0.245 RESID 760 (R): C 176.141 176.141 175.425 0.716 RESID 760 (R): CA 55.718 55.718 57.871 -2.153 RESID 760 (R): CB 30.828 30.828 29.617 1.210 RESID 760 (R): H 8.111 8.111 8.430 -0.319 RESID 761 (G): N 109.046 109.046 102.329 6.717 RESID 761 (G): C 173.235 173.235 173.478 -0.243 RESID 761 (G): CA 45.272 45.272 45.130 0.142 RESID 761 (G): H 7.786 7.786 8.163 -0.377 N HA C CA CB H RESID 718 (L): 3.886 -0.119 0.244 -0.600 0.558 -0.271 RESID 719 (I): -0.449 -0.377 -1.136 2.105 -0.023 0.290 RESID 720 (T): -3.218 0.067 -0.891 -1.479 0.621 -0.066 RESID 721 (I): -1.302 0.284 -1.000 -2.390 0.368 0.171 RESID 722 (H): 0.060 0.304 ----- -2.797 -1.090 0.463 RESID 723 (D): -1.340 0.034 -1.463 -3.200 0.681 0.258 RESID 724 (R): 0.841 0.201 -0.134 -2.327 2.523 -0.019 RESID 725 (K): 4.729 0.030 -0.088 -1.776 -0.119 0.998 RESID 726 (E): 0.953 -0.094 -0.673 -0.328 -0.470 1.200 RESID 727 (F): -0.090 -0.080 -1.073 -0.531 -0.486 -0.407 RESID 728 (A): 0.089 -0.026 -0.702 -1.099 0.464 -0.123 RESID 729 (K): -1.948 -0.213 -1.058 -1.184 -1.223 0.015 RESID 730 (F): 0.413 0.152 -0.746 -2.067 -0.399 -0.230 RESID 731 (E): 1.220 -0.052 -1.022 -1.363 0.171 -0.043 RESID 732 (E): 0.568 0.062 -0.922 -1.204 0.001 -0.395 RESID 733 (E): 1.359 0.018 -0.883 -0.583 0.188 0.420 RESID 734 (R): -0.097 -0.223 -0.330 0.496 1.857 0.425 RESID 735 (A): 0.668 -0.120 -0.489 -1.140 -0.182 -0.518 RESID 736 (R): -0.873 -0.116 -1.473 -1.682 0.239 -0.682 RESID 737 (A): 1.803 -0.057 -0.678 -1.525 0.196 -0.319 RESID 738 (K): 4.402 -0.260 -0.214 -0.220 -2.781 0.136 RESID 739 (W): -0.857 -0.402 0.454 0.918 0.126 -0.714 RESID 740 (D): 0.402 -0.198 -0.820 -3.451 0.726 0.024 RESID 741 (T): 0.831 0.041 0.304 -1.101 0.341 -0.224 RESID 742 (A): 1.937 -0.365 -1.321 -0.819 -0.477 0.470 RESID 743 (N): -0.632 -0.115 -1.237 -1.914 -0.595 -0.429 RESID 744 (N): 1.006 -0.583 ----- 0.146 -1.141 0.262 RESID 745 (P): ----- 0.049 0.643 -0.844 -0.284 ----- RESID 749 (E): 0.851 -0.125 -0.532 -1.876 -0.022 -0.645 RESID 750 (A): 4.489 -0.194 -0.870 0.132 -0.208 0.539 RESID 751 (T): -4.048 0.313 -1.006 -4.916 1.205 -0.092 RESID 752 (S): 4.516 0.300 -0.898 -1.513 0.781 -0.139 RESID 753 (T): 2.863 0.057 0.110 -1.112 0.297 0.071 RESID 754 (F): 1.819 -0.346 0.570 1.892 -1.121 0.485 RESID 755 (T): 0.675 -0.289 0.558 0.748 -1.179 -0.467 RESID 756 (N): 0.548 -0.315 1.620 0.204 -1.190 0.255 RESID 757 (I): -4.158 -0.352 -0.687 1.261 -2.377 -0.534 RESID 758 (T): -0.176 0.137 -1.265 -2.674 0.865 -0.190 RESID 759 (Y): 3.562 -0.137 -0.377 -0.653 -0.290 0.525 RESID 760 (R): 4.576 0.245 0.716 -2.153 1.210 -0.319 RESID 761 (G): 6.717 ----- -0.243 0.142 ----- -0.377 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 41 Average Difference: -0.812 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 43 Average Difference: 0.080 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 40 Average Difference: 0.469 +/- 0.709 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 42 Average Difference: 1.026 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 41 Average Difference: 0.040 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 41 Average Difference: 0.005 +/- 0.437 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.213 -2.215 RESID 717 (L): HA 4.130 4.130 4.331 -0.201 RESID 717 (L): C 177.845 177.845 177.506 0.339 RESID 717 (L): CA 56.674 56.674 57.486 -0.812 RESID 717 (L): CB 41.924 41.924 41.512 0.412 RESID 717 (L): H 7.838 7.838 7.914 -0.076 RESID 718 (L): N 118.244 118.244 118.768 -0.524 RESID 718 (L): HA 4.057 4.057 4.122 -0.065 RESID 718 (L): C 177.838 177.838 179.311 -1.473 RESID 718 (L): CA 56.943 56.943 58.169 -1.226 RESID 718 (L): CB 41.806 41.806 40.923 0.883 RESID 718 (L): H 7.727 7.727 7.968 -0.241 RESID 719 (I): N 116.296 116.296 117.304 -1.008 RESID 719 (I): HA 3.911 3.911 3.925 -0.014 RESID 719 (I): C 176.887 176.887 178.212 -1.325 RESID 719 (I): CA 62.960 62.960 63.355 -0.395 RESID 719 (I): CB 38.219 38.219 36.888 1.331 RESID 719 (I): H 7.738 7.738 7.648 0.090 RESID 720 (T): N 114.599 114.599 117.465 -2.866 RESID 720 (T): HA 4.161 4.161 4.142 0.019 RESID 720 (T): C 175.578 175.578 176.836 -1.258 RESID 720 (T): CA 64.390 64.390 66.375 -1.985 RESID 720 (T): CB 69.027 69.027 68.582 0.445 RESID 720 (T): H 7.803 7.803 8.068 -0.265 RESID 721 (I): N 119.767 119.767 120.846 -1.079 RESID 721 (I): HA 3.909 3.909 3.650 0.259 RESID 721 (I): C 176.119 176.119 177.394 -1.275 RESID 721 (I): CA 63.025 63.025 65.838 -2.813 RESID 721 (I): CB 38.134 38.134 37.858 0.277 RESID 721 (I): H 7.786 7.786 7.926 -0.140 RESID 722 (H): N 118.437 118.437 118.308 0.129 RESID 722 (H): HA 4.615 4.615 4.308 0.307 RESID 722 (H): CA 57.344 57.344 59.934 -2.590 RESID 722 (H): CB 29.375 29.375 30.140 -0.765 RESID 722 (H): H 8.134 8.134 7.455 0.679 RESID 723 (D): N 118.080 118.080 119.337 -1.257 RESID 723 (D): HA 4.594 4.594 4.570 0.024 RESID 723 (D): C 176.711 176.711 178.712 -2.001 RESID 723 (D): CA 54.176 54.176 57.188 -3.012 RESID 723 (D): CB 41.480 41.480 40.752 0.728 RESID 723 (D): H 8.025 8.025 7.880 0.145 RESID 724 (R): N 120.693 120.693 119.557 1.136 RESID 724 (R): HA 4.204 4.204 3.916 0.288 RESID 724 (R): C 177.662 177.662 178.348 -0.686 RESID 724 (R): CA 56.819 56.819 59.813 -2.994 RESID 724 (R): CB 32.703 32.703 30.147 2.556 RESID 724 (R): H 8.219 8.219 8.349 -0.130 RESID 725 (K): N 121.792 121.792 117.813 3.979 RESID 725 (K): HA 4.140 4.140 4.193 -0.053 RESID 725 (K): C 178.127 178.127 178.517 -0.390 RESID 725 (K): CA 57.637 57.637 58.687 -1.050 RESID 725 (K): CB 32.190 32.190 32.107 0.083 RESID 725 (K): H 8.493 8.493 7.381 1.112 RESID 726 (E): N 119.285 119.285 118.794 0.491 RESID 726 (E): HA 4.096 4.096 4.223 -0.127 RESID 726 (E): C 177.688 177.688 178.522 -0.834 RESID 726 (E): CA 58.406 58.406 58.475 -0.070 RESID 726 (E): CB 29.340 29.340 29.901 -0.561 RESID 726 (E): H 8.716 8.716 7.765 0.951 RESID 727 (F): N 118.784 118.784 120.060 -1.276 RESID 727 (F): HA 4.378 4.378 4.436 -0.058 RESID 727 (F): C 176.358 176.358 177.044 -0.686 RESID 727 (F): CA 59.332 59.332 60.002 -0.670 RESID 727 (F): CB 39.160 39.160 39.347 -0.187 RESID 727 (F): H 7.906 7.906 7.950 -0.044 RESID 728 (A): N 122.197 122.197 121.985 0.212 RESID 728 (A): HA 4.158 4.158 4.027 0.131 RESID 728 (A): C 178.513 178.513 179.496 -0.983 RESID 728 (A): CA 54.083 54.083 54.891 -0.808 RESID 728 (A): CB 18.496 18.496 18.261 0.235 RESID 728 (A): H 7.951 7.951 8.832 -0.881 RESID 729 (K): N 117.742 117.742 117.391 0.351 RESID 729 (K): HA 4.096 4.096 4.036 0.060 RESID 729 (K): C 177.562 177.562 178.732 -1.170 RESID 729 (K): CA 56.930 56.930 58.375 -1.445 RESID 729 (K): CB 30.515 30.515 31.998 -1.483 RESID 729 (K): H 7.814 7.814 7.731 0.083 RESID 730 (F): N 119.960 119.960 119.178 0.782 RESID 730 (F): HA 4.379 4.379 4.251 0.128 RESID 730 (F): C 176.706 176.706 177.429 -0.723 RESID 730 (F): CA 59.753 59.753 61.038 -1.284 RESID 730 (F): CB 39.010 39.010 39.772 -0.762 RESID 730 (F): H 7.900 7.900 7.690 0.210 RESID 731 (E): N 119.516 119.516 118.860 0.656 RESID 731 (E): HA 4.065 4.065 3.995 0.070 RESID 731 (E): C 177.892 177.892 178.693 -0.801 RESID 731 (E): CA 57.825 57.825 58.995 -1.170 RESID 731 (E): CB 29.349 29.349 28.895 0.454 RESID 731 (E): H 8.174 8.174 8.174 0.000 RESID 732 (E): N 120.577 120.577 119.896 0.681 RESID 732 (E): HA 4.050 4.050 3.946 0.104 RESID 732 (E): C 178.077 178.077 179.044 -0.967 RESID 732 (E): CA 58.307 58.307 59.573 -1.266 RESID 732 (E): CB 29.388 29.388 29.064 0.324 RESID 732 (E): H 8.145 8.145 8.565 -0.420 RESID 733 (E): N 119.573 119.573 118.855 0.718 RESID 733 (E): HA 4.056 4.056 4.003 0.053 RESID 733 (E): C 177.346 177.346 178.697 -1.351 RESID 733 (E): CA 58.298 58.298 59.000 -0.702 RESID 733 (E): CB 29.447 29.447 29.417 0.030 RESID 733 (E): H 8.152 8.152 7.935 0.217 RESID 734 (R): N 118.803 118.803 118.529 0.274 RESID 734 (R): HA 4.032 4.032 4.288 -0.256 RESID 734 (R): C 177.328 177.328 177.948 -0.620 RESID 734 (R): CA 58.397 58.397 57.477 0.920 RESID 734 (R): CB 32.170 32.170 30.142 2.028 RESID 734 (R): H 8.008 8.008 7.739 0.269 RESID 735 (A): N 121.734 121.734 122.465 -0.731 RESID 735 (A): HA 4.135 4.135 4.055 0.080 RESID 735 (A): C 178.936 178.936 179.139 -0.203 RESID 735 (A): CA 53.546 53.546 55.508 -1.962 RESID 735 (A): CB 18.647 18.647 18.612 0.035 RESID 735 (A): H 7.877 7.877 8.569 -0.692 RESID 736 (R): N 118.070 118.070 119.248 -1.178 RESID 736 (R): HA 4.110 4.110 4.245 -0.135 RESID 736 (R): C 176.675 176.675 178.295 -1.620 RESID 736 (R): CA 56.737 56.737 58.513 -1.776 RESID 736 (R): CB 30.573 30.573 30.321 0.252 RESID 736 (R): H 7.854 7.854 8.380 -0.526 RESID 737 (A): N 122.582 122.582 120.095 2.487 RESID 737 (A): HA 4.151 4.151 4.207 -0.056 RESID 737 (A): C 177.676 177.676 178.222 -0.546 RESID 737 (A): CA 52.726 52.726 54.199 -1.473 RESID 737 (A): CB 18.791 18.791 18.649 0.142 RESID 737 (A): H 7.809 7.809 8.115 -0.306 RESID 738 (K): N 118.494 118.494 114.389 4.105 RESID 738 (K): HA 4.159 4.159 4.398 -0.239 RESID 738 (K): C 176.523 176.523 176.641 -0.118 RESID 738 (K): CA 56.468 56.468 56.617 -0.149 RESID 738 (K): CB 32.626 32.626 35.283 -2.657 RESID 738 (K): H 7.854 7.854 7.616 0.238 RESID 739 (W): N 120.538 120.538 121.598 -1.060 RESID 739 (W): HA 4.599 4.599 4.979 -0.380 RESID 739 (W): C 175.937 175.937 175.468 0.469 RESID 739 (W): CA 56.932 56.932 56.059 0.873 RESID 739 (W): CB 29.522 29.522 29.347 0.175 RESID 739 (W): H 7.967 7.967 8.819 -0.852 RESID 740 (D): N 121.078 121.078 120.919 0.159 RESID 740 (D): HA 4.153 4.153 4.296 -0.143 RESID 740 (D): C 176.659 176.659 177.471 -0.812 RESID 740 (D): CA 54.127 54.127 57.815 -3.688 RESID 740 (D): CB 41.026 41.026 40.338 0.688 RESID 740 (D): H 8.219 8.219 8.421 -0.202 RESID 741 (T): N 113.655 113.655 113.324 0.331 RESID 741 (T): HA 4.221 4.221 4.381 -0.160 RESID 741 (T): C 174.807 174.807 174.760 0.047 RESID 741 (T): CA 62.439 62.439 63.365 -0.926 RESID 741 (T): CB 69.255 69.255 68.545 0.710 RESID 741 (T): H 7.946 7.946 8.213 -0.267 RESID 742 (A): N 124.530 124.530 122.760 1.770 RESID 742 (A): HA 4.193 4.193 4.406 -0.213 RESID 742 (A): C 177.516 177.516 178.823 -1.307 RESID 742 (A): CA 52.937 52.937 54.066 -1.129 RESID 742 (A): CB 18.974 18.974 19.264 -0.290 RESID 742 (A): H 8.116 8.116 7.804 0.312 RESID 743 (N): N 116.065 116.065 114.878 1.187 RESID 743 (N): HA 4.599 4.599 4.848 -0.249 RESID 743 (N): C 174.308 174.308 175.642 -1.334 RESID 743 (N): CA 52.868 52.868 54.350 -1.482 RESID 743 (N): CB 39.097 39.097 40.864 -1.766 RESID 743 (N): H 8.048 8.048 8.029 0.019 RESID 744 (N): N 119.536 119.536 119.283 0.253 RESID 744 (N): HA 4.608 4.608 5.206 -0.598 RESID 744 (N): CA 50.940 50.940 51.196 -0.256 RESID 744 (N): CB 38.799 38.799 40.633 -1.835 RESID 744 (N): H 8.031 8.031 8.042 -0.011 RESID 745 (P): HA 4.372 4.372 4.525 -0.153 RESID 745 (P): C 177.161 177.161 176.154 1.007 RESID 745 (P): CA 63.583 63.583 64.025 -0.442 RESID 745 (P): CB 31.941 31.941 32.200 -0.259 RESID 749 (E): N 121.102 121.102 120.155 0.947 RESID 749 (E): HA 4.206 4.206 4.328 -0.122 RESID 749 (E): C 176.842 176.842 177.134 -0.292 RESID 749 (E): CA 56.698 56.698 58.213 -1.515 RESID 749 (E): CB 29.905 29.905 30.122 -0.217 RESID 749 (E): H 8.216 8.216 8.931 -0.715 RESID 750 (A): N 124.433 124.433 120.608 3.825 RESID 750 (A): HA 4.275 4.275 4.648 -0.373 RESID 750 (A): C 178.080 178.080 178.319 -0.239 RESID 750 (A): CA 53.212 53.212 52.751 0.461 RESID 750 (A): CB 19.060 19.060 19.633 -0.573 RESID 750 (A): H 8.339 8.339 7.521 0.818 RESID 751 (T): N 111.881 111.881 113.878 -1.997 RESID 751 (T): HA 4.225 4.225 4.032 0.193 RESID 751 (T): C 175.174 175.174 175.395 -0.221 RESID 751 (T): CA 62.508 62.508 65.659 -3.151 RESID 751 (T): CB 69.600 69.600 68.814 0.786 RESID 751 (T): H 8.008 8.008 8.332 -0.324 RESID 752 (S): N 117.588 117.588 110.704 6.884 RESID 752 (S): HA 4.567 4.567 4.587 -0.020 RESID 752 (S): C 174.988 174.988 174.844 0.144 RESID 752 (S): CA 58.856 58.856 58.535 0.321 RESID 752 (S): CB 63.705 63.705 62.754 0.951 RESID 752 (S): H 8.168 8.168 8.491 -0.323 RESID 753 (T): N 116.798 116.798 116.141 0.657 RESID 753 (T): HA 4.126 4.126 4.092 0.034 RESID 753 (T): C 174.719 174.719 174.216 0.503 RESID 753 (T): CA 62.889 62.889 64.772 -1.883 RESID 753 (T): CB 69.276 69.276 69.186 0.090 RESID 753 (T): H 8.105 8.105 7.369 0.736 RESID 754 (F): N 120.288 120.288 118.609 1.679 RESID 754 (F): HA 4.567 4.567 4.975 -0.408 RESID 754 (F): C 175.953 175.953 175.478 0.475 RESID 754 (F): CA 58.289 58.289 56.590 1.699 RESID 754 (F): CB 39.212 39.212 40.895 -1.683 RESID 754 (F): H 8.213 8.213 8.018 0.195 RESID 755 (T): N 113.153 113.153 113.499 -0.346 RESID 755 (T): HA 4.159 4.159 4.314 -0.155 RESID 755 (T): C 174.225 174.225 173.845 0.380 RESID 755 (T): CA 62.446 62.446 63.536 -1.090 RESID 755 (T): CB 69.403 69.403 69.581 -0.177 RESID 755 (T): H 7.871 7.871 8.351 -0.480 RESID 756 (N): N 119.863 119.863 117.700 2.163 RESID 756 (N): HA 4.599 4.599 4.952 -0.353 RESID 756 (N): C 175.231 175.231 173.889 1.342 RESID 756 (N): CA 53.625 53.625 53.398 0.227 RESID 756 (N): CB 38.852 38.852 40.069 -1.217 RESID 756 (N): H 8.213 8.213 8.283 -0.070 RESID 757 (I): N 119.671 119.671 122.284 -2.613 RESID 757 (I): HA 4.133 4.133 4.427 -0.294 RESID 757 (I): C 175.709 175.709 176.553 -0.844 RESID 757 (I): CA 61.607 61.607 59.053 2.554 RESID 757 (I): CB 38.445 38.445 39.635 -1.190 RESID 757 (I): H 7.860 7.860 7.933 -0.073 RESID 758 (T): N 115.737 115.737 115.860 -0.123 RESID 758 (T): HA 4.276 4.276 4.070 0.206 RESID 758 (T): C 173.978 173.978 175.092 -1.114 RESID 758 (T): CA 61.620 61.620 64.698 -3.078 RESID 758 (T): CB 69.640 69.640 68.909 0.731 RESID 758 (T): H 7.929 7.929 8.093 -0.164 RESID 759 (Y): N 122.351 122.351 118.895 3.456 RESID 759 (Y): HA 4.567 4.567 4.747 -0.180 RESID 759 (Y): C 175.349 175.349 175.568 -0.219 RESID 759 (Y): CA 57.894 57.894 57.866 0.028 RESID 759 (Y): CB 38.782 38.782 38.846 -0.064 RESID 759 (Y): H 8.048 8.048 7.413 0.635 RESID 760 (R): N 122.717 122.717 118.647 4.070 RESID 760 (R): HA 4.266 4.266 4.072 0.194 RESID 760 (R): C 176.141 176.141 175.053 1.088 RESID 760 (R): CA 55.718 55.718 57.304 -1.586 RESID 760 (R): CB 30.828 30.828 29.620 1.208 RESID 760 (R): H 8.111 8.111 8.536 -0.425 RESID 761 (G): N 109.046 109.046 103.264 5.782 RESID 761 (G): C 173.235 173.235 173.597 -0.362 RESID 761 (G): CA 45.272 45.272 44.672 0.600 RESID 761 (G): H 7.786 7.786 8.128 -0.342 N HA C CA CB H RESID 718 (L): -0.524 -0.065 -1.473 -1.226 0.883 -0.241 RESID 719 (I): -1.008 -0.014 -1.325 -0.395 1.331 0.090 RESID 720 (T): -2.866 0.019 -1.258 -1.985 0.445 -0.265 RESID 721 (I): -1.079 0.259 -1.275 -2.813 0.277 -0.140 RESID 722 (H): 0.129 0.307 ----- -2.590 -0.765 0.679 RESID 723 (D): -1.257 0.024 -2.001 -3.012 0.728 0.145 RESID 724 (R): 1.136 0.288 -0.686 -2.994 2.556 -0.130 RESID 725 (K): 3.979 -0.053 -0.390 -1.050 0.083 1.112 RESID 726 (E): 0.491 -0.127 -0.834 -0.070 -0.561 0.951 RESID 727 (F): -1.276 -0.058 -0.686 -0.670 -0.187 -0.044 RESID 728 (A): 0.212 0.131 -0.983 -0.808 0.235 -0.881 RESID 729 (K): 0.351 0.060 -1.170 -1.445 -1.483 0.083 RESID 730 (F): 0.782 0.128 -0.723 -1.284 -0.762 0.210 RESID 731 (E): 0.656 0.070 -0.801 -1.170 0.454 0.000 RESID 732 (E): 0.681 0.104 -0.967 -1.266 0.324 -0.420 RESID 733 (E): 0.718 0.053 -1.351 -0.702 0.030 0.217 RESID 734 (R): 0.274 -0.256 -0.620 0.920 2.028 0.269 RESID 735 (A): -0.731 0.080 -0.203 -1.962 0.035 -0.692 RESID 736 (R): -1.178 -0.135 -1.620 -1.776 0.252 -0.526 RESID 737 (A): 2.487 -0.056 -0.546 -1.473 0.142 -0.306 RESID 738 (K): 4.105 -0.239 -0.118 -0.149 -2.657 0.238 RESID 739 (W): -1.060 -0.380 0.469 0.873 0.175 -0.852 RESID 740 (D): 0.159 -0.143 -0.812 -3.688 0.688 -0.202 RESID 741 (T): 0.331 -0.160 0.047 -0.926 0.710 -0.267 RESID 742 (A): 1.770 -0.213 -1.307 -1.129 -0.290 0.312 RESID 743 (N): 1.187 -0.249 -1.334 -1.482 -1.766 0.019 RESID 744 (N): 0.253 -0.598 ----- -0.256 -1.835 -0.011 RESID 745 (P): ----- -0.153 1.007 -0.442 -0.259 ----- RESID 749 (E): 0.947 -0.122 -0.292 -1.515 -0.217 -0.715 RESID 750 (A): 3.825 -0.373 -0.239 0.461 -0.573 0.818 RESID 751 (T): -1.997 0.193 -0.221 -3.151 0.786 -0.324 RESID 752 (S): 6.884 -0.020 0.144 0.321 0.951 -0.323 RESID 753 (T): 0.657 0.034 0.503 -1.883 0.090 0.736 RESID 754 (F): 1.679 -0.408 0.475 1.699 -1.683 0.195 RESID 755 (T): -0.346 -0.155 0.380 -1.090 -0.177 -0.480 RESID 756 (N): 2.163 -0.353 1.342 0.227 -1.217 -0.070 RESID 757 (I): -2.613 -0.294 -0.844 2.554 -1.190 -0.073 RESID 758 (T): -0.123 0.206 -1.114 -3.078 0.731 -0.164 RESID 759 (Y): 3.456 -0.180 -0.219 0.028 -0.064 0.635 RESID 760 (R): 4.070 0.194 1.088 -1.586 1.208 -0.425 RESID 761 (G): 5.782 ----- -0.362 0.600 ----- -0.342 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 41 Average Difference: -0.753 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 43 Average Difference: 0.064 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 40 Average Difference: 0.500 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 42 Average Difference: 1.005 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 41 Average Difference: 0.003 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 41 Average Difference: 0.031 +/- 0.466 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 121.726 -1.728 RESID 717 (L): HA 4.130 4.130 4.211 -0.081 RESID 717 (L): C 177.845 177.845 176.956 0.889 RESID 717 (L): CA 56.674 56.674 57.518 -0.844 RESID 717 (L): CB 41.924 41.924 41.745 0.179 RESID 717 (L): H 7.838 7.838 8.021 -0.183 RESID 718 (L): N 118.244 118.244 114.971 3.273 RESID 718 (L): HA 4.057 4.057 4.181 -0.124 RESID 718 (L): C 177.838 177.838 178.091 -0.253 RESID 718 (L): CA 56.943 56.943 57.261 -0.319 RESID 718 (L): CB 41.806 41.806 41.444 0.362 RESID 718 (L): H 7.727 7.727 8.089 -0.362 RESID 719 (I): N 116.296 116.296 116.227 0.069 RESID 719 (I): HA 3.911 3.911 4.235 -0.324 RESID 719 (I): C 176.887 176.887 178.272 -1.385 RESID 719 (I): CA 62.960 62.960 61.603 1.357 RESID 719 (I): CB 38.219 38.219 37.946 0.273 RESID 719 (I): H 7.738 7.738 7.437 0.301 RESID 720 (T): N 114.599 114.599 117.642 -3.043 RESID 720 (T): HA 4.161 4.161 4.207 -0.046 RESID 720 (T): C 175.578 175.578 176.297 -0.719 RESID 720 (T): CA 64.390 64.390 64.887 -0.497 RESID 720 (T): CB 69.027 69.027 68.616 0.411 RESID 720 (T): H 7.803 7.803 8.152 -0.349 RESID 721 (I): N 119.767 119.767 121.359 -1.592 RESID 721 (I): HA 3.909 3.909 3.723 0.186 RESID 721 (I): C 176.119 176.119 177.344 -1.225 RESID 721 (I): CA 63.025 63.025 64.267 -1.242 RESID 721 (I): CB 38.134 38.134 36.676 1.458 RESID 721 (I): H 7.786 7.786 7.575 0.211 RESID 722 (H): N 118.437 118.437 119.327 -0.890 RESID 722 (H): HA 4.615 4.615 4.261 0.354 RESID 722 (H): CA 57.344 57.344 60.207 -2.863 RESID 722 (H): CB 29.375 29.375 30.119 -0.744 RESID 722 (H): H 8.134 8.134 7.738 0.396 RESID 723 (D): N 118.080 118.080 118.689 -0.609 RESID 723 (D): HA 4.594 4.594 4.539 0.055 RESID 723 (D): C 176.711 176.711 178.632 -1.921 RESID 723 (D): CA 54.176 54.176 57.348 -3.172 RESID 723 (D): CB 41.480 41.480 40.650 0.830 RESID 723 (D): H 8.025 8.025 7.695 0.330 RESID 724 (R): N 120.693 120.693 120.486 0.207 RESID 724 (R): HA 4.204 4.204 4.112 0.092 RESID 724 (R): C 177.662 177.662 178.324 -0.662 RESID 724 (R): CA 56.819 56.819 59.627 -2.808 RESID 724 (R): CB 32.703 32.703 30.308 2.395 RESID 724 (R): H 8.219 8.219 8.111 0.108 RESID 725 (K): N 121.792 121.792 118.284 3.508 RESID 725 (K): HA 4.140 4.140 4.212 -0.072 RESID 725 (K): C 178.127 178.127 178.201 -0.074 RESID 725 (K): CA 57.637 57.637 58.728 -1.091 RESID 725 (K): CB 32.190 32.190 32.178 0.012 RESID 725 (K): H 8.493 8.493 8.026 0.467 RESID 726 (E): N 119.285 119.285 119.041 0.244 RESID 726 (E): HA 4.096 4.096 4.128 -0.032 RESID 726 (E): C 177.688 177.688 177.905 -0.217 RESID 726 (E): CA 58.406 58.406 58.751 -0.345 RESID 726 (E): CB 29.340 29.340 30.078 -0.738 RESID 726 (E): H 8.716 8.716 7.661 1.055 RESID 727 (F): N 118.784 118.784 119.007 -0.223 RESID 727 (F): HA 4.378 4.378 4.441 -0.063 RESID 727 (F): C 176.358 176.358 177.313 -0.955 RESID 727 (F): CA 59.332 59.332 59.935 -0.603 RESID 727 (F): CB 39.160 39.160 39.795 -0.635 RESID 727 (F): H 7.906 7.906 8.444 -0.538 RESID 728 (A): N 122.197 122.197 123.070 -0.873 RESID 728 (A): HA 4.158 4.158 3.624 0.534 RESID 728 (A): C 178.513 178.513 178.856 -0.343 RESID 728 (A): CA 54.083 54.083 55.294 -1.212 RESID 728 (A): CB 18.496 18.496 17.925 0.571 RESID 728 (A): H 7.951 7.951 7.989 -0.038 RESID 729 (K): N 117.742 117.742 119.315 -1.573 RESID 729 (K): HA 4.096 4.096 4.299 -0.203 RESID 729 (K): C 177.562 177.562 178.653 -1.091 RESID 729 (K): CA 56.930 56.930 58.292 -1.362 RESID 729 (K): CB 30.515 30.515 31.977 -1.462 RESID 729 (K): H 7.814 7.814 7.859 -0.045 RESID 730 (F): N 119.960 119.960 119.122 0.838 RESID 730 (F): HA 4.379 4.379 4.249 0.130 RESID 730 (F): C 176.706 176.706 177.339 -0.633 RESID 730 (F): CA 59.753 59.753 61.001 -1.248 RESID 730 (F): CB 39.010 39.010 39.642 -0.632 RESID 730 (F): H 7.900 7.900 7.998 -0.098 RESID 731 (E): N 119.516 119.516 119.004 0.512 RESID 731 (E): HA 4.065 4.065 3.927 0.138 RESID 731 (E): C 177.892 177.892 178.520 -0.628 RESID 731 (E): CA 57.825 57.825 58.962 -1.137 RESID 731 (E): CB 29.349 29.349 28.948 0.401 RESID 731 (E): H 8.174 8.174 7.658 0.516 RESID 732 (E): N 120.577 120.577 120.170 0.407 RESID 732 (E): HA 4.050 4.050 3.858 0.192 RESID 732 (E): C 178.077 178.077 179.005 -0.928 RESID 732 (E): CA 58.307 58.307 59.713 -1.406 RESID 732 (E): CB 29.388 29.388 29.187 0.201 RESID 732 (E): H 8.145 8.145 8.756 -0.611 RESID 733 (E): N 119.573 119.573 118.070 1.503 RESID 733 (E): HA 4.056 4.056 3.971 0.085 RESID 733 (E): C 177.346 177.346 178.939 -1.593 RESID 733 (E): CA 58.298 58.298 59.004 -0.706 RESID 733 (E): CB 29.447 29.447 29.236 0.211 RESID 733 (E): H 8.152 8.152 7.832 0.320 RESID 734 (R): N 118.803 118.803 119.198 -0.395 RESID 734 (R): HA 4.032 4.032 4.220 -0.188 RESID 734 (R): C 177.328 177.328 177.718 -0.390 RESID 734 (R): CA 58.397 58.397 58.017 0.380 RESID 734 (R): CB 32.170 32.170 30.199 1.971 RESID 734 (R): H 8.008 8.008 7.634 0.374 RESID 735 (A): N 121.734 121.734 121.410 0.324 RESID 735 (A): HA 4.135 4.135 4.232 -0.097 RESID 735 (A): C 178.936 178.936 179.376 -0.440 RESID 735 (A): CA 53.546 53.546 54.638 -1.092 RESID 735 (A): CB 18.647 18.647 18.723 -0.076 RESID 735 (A): H 7.877 7.877 8.534 -0.657 RESID 736 (R): N 118.070 118.070 119.495 -1.425 RESID 736 (R): HA 4.110 4.110 4.230 -0.120 RESID 736 (R): C 176.675 176.675 178.205 -1.530 RESID 736 (R): CA 56.737 56.737 58.680 -1.943 RESID 736 (R): CB 30.573 30.573 30.258 0.315 RESID 736 (R): H 7.854 7.854 8.533 -0.679 RESID 737 (A): N 122.582 122.582 119.876 2.706 RESID 737 (A): HA 4.151 4.151 4.205 -0.054 RESID 737 (A): C 177.676 177.676 178.228 -0.552 RESID 737 (A): CA 52.726 52.726 54.027 -1.301 RESID 737 (A): CB 18.791 18.791 18.635 0.156 RESID 737 (A): H 7.809 7.809 7.820 -0.011 RESID 738 (K): N 118.494 118.494 116.210 2.284 RESID 738 (K): HA 4.159 4.159 4.316 -0.157 RESID 738 (K): C 176.523 176.523 176.327 0.196 RESID 738 (K): CA 56.468 56.468 56.575 -0.107 RESID 738 (K): CB 32.626 32.626 35.258 -2.632 RESID 738 (K): H 7.854 7.854 7.646 0.208 RESID 739 (W): N 120.538 120.538 120.570 -0.032 RESID 739 (W): HA 4.599 4.599 4.992 -0.393 RESID 739 (W): C 175.937 175.937 175.287 0.650 RESID 739 (W): CA 56.932 56.932 56.039 0.893 RESID 739 (W): CB 29.522 29.522 29.740 -0.218 RESID 739 (W): H 7.967 7.967 8.747 -0.780 RESID 740 (D): N 121.078 121.078 122.912 -1.834 RESID 740 (D): HA 4.153 4.153 4.247 -0.094 RESID 740 (D): C 176.659 176.659 177.321 -0.662 RESID 740 (D): CA 54.127 54.127 58.821 -4.694 RESID 740 (D): CB 41.026 41.026 40.971 0.055 RESID 740 (D): H 8.219 8.219 8.196 0.023 RESID 741 (T): N 113.655 113.655 112.720 0.935 RESID 741 (T): HA 4.221 4.221 4.154 0.067 RESID 741 (T): C 174.807 174.807 174.782 0.025 RESID 741 (T): CA 62.439 62.439 64.615 -2.176 RESID 741 (T): CB 69.255 69.255 68.361 0.894 RESID 741 (T): H 7.946 7.946 8.420 -0.474 RESID 742 (A): N 124.530 124.530 122.997 1.533 RESID 742 (A): HA 4.193 4.193 4.472 -0.279 RESID 742 (A): C 177.516 177.516 179.293 -1.777 RESID 742 (A): CA 52.937 52.937 53.803 -0.866 RESID 742 (A): CB 18.974 18.974 19.698 -0.724 RESID 742 (A): H 8.116 8.116 7.816 0.300 RESID 743 (N): N 116.065 116.065 114.963 1.102 RESID 743 (N): HA 4.599 4.599 4.655 -0.056 RESID 743 (N): C 174.308 174.308 175.193 -0.885 RESID 743 (N): CA 52.868 52.868 55.756 -2.888 RESID 743 (N): CB 39.097 39.097 39.789 -0.692 RESID 743 (N): H 8.048 8.048 8.553 -0.505 RESID 744 (N): N 119.536 119.536 118.835 0.701 RESID 744 (N): HA 4.608 4.608 5.123 -0.515 RESID 744 (N): CA 50.940 50.940 51.010 -0.070 RESID 744 (N): CB 38.799 38.799 40.517 -1.718 RESID 744 (N): H 8.031 8.031 7.956 0.075 RESID 745 (P): HA 4.372 4.372 4.464 -0.092 RESID 745 (P): C 177.161 177.161 176.282 0.879 RESID 745 (P): CA 63.583 63.583 63.753 -0.170 RESID 745 (P): CB 31.941 31.941 32.282 -0.341 RESID 749 (E): N 121.102 121.102 121.070 0.032 RESID 749 (E): HA 4.206 4.206 4.192 0.014 RESID 749 (E): C 176.842 176.842 178.027 -1.185 RESID 749 (E): CA 56.698 56.698 59.036 -2.338 RESID 749 (E): CB 29.905 29.905 29.856 0.049 RESID 749 (E): H 8.216 8.216 8.903 -0.687 RESID 750 (A): N 124.433 124.433 119.913 4.520 RESID 750 (A): HA 4.275 4.275 4.053 0.222 RESID 750 (A): C 178.080 178.080 178.828 -0.748 RESID 750 (A): CA 53.212 53.212 54.257 -1.045 RESID 750 (A): CB 19.060 19.060 18.477 0.583 RESID 750 (A): H 8.339 8.339 8.676 -0.337 RESID 751 (T): N 111.881 111.881 108.743 3.138 RESID 751 (T): HA 4.225 4.225 4.085 0.140 RESID 751 (T): C 175.174 175.174 175.781 -0.607 RESID 751 (T): CA 62.508 62.508 64.325 -1.817 RESID 751 (T): CB 69.600 69.600 68.340 1.260 RESID 751 (T): H 8.008 8.008 8.081 -0.073 RESID 752 (S): N 117.588 117.588 115.430 2.158 RESID 752 (S): HA 4.567 4.567 4.524 0.043 RESID 752 (S): C 174.988 174.988 175.407 -0.419 RESID 752 (S): CA 58.856 58.856 60.693 -1.837 RESID 752 (S): CB 63.705 63.705 63.702 0.003 RESID 752 (S): H 8.168 8.168 7.637 0.531 RESID 753 (T): N 116.798 116.798 114.741 2.057 RESID 753 (T): HA 4.126 4.126 4.193 -0.067 RESID 753 (T): C 174.719 174.719 174.152 0.567 RESID 753 (T): CA 62.889 62.889 63.381 -0.492 RESID 753 (T): CB 69.276 69.276 69.374 -0.098 RESID 753 (T): H 8.105 8.105 7.444 0.661 RESID 754 (F): N 120.288 120.288 119.892 0.396 RESID 754 (F): HA 4.567 4.567 4.940 -0.373 RESID 754 (F): C 175.953 175.953 175.853 0.100 RESID 754 (F): CA 58.289 58.289 56.213 2.076 RESID 754 (F): CB 39.212 39.212 40.324 -1.112 RESID 754 (F): H 8.213 8.213 7.861 0.352 RESID 755 (T): N 113.153 113.153 110.031 3.122 RESID 755 (T): HA 4.159 4.159 4.355 -0.196 RESID 755 (T): C 174.225 174.225 174.012 0.213 RESID 755 (T): CA 62.446 62.446 62.837 -0.391 RESID 755 (T): CB 69.403 69.403 70.236 -0.833 RESID 755 (T): H 7.871 7.871 8.305 -0.434 RESID 756 (N): N 119.863 119.863 118.614 1.249 RESID 756 (N): HA 4.599 4.599 4.895 -0.296 RESID 756 (N): C 175.231 175.231 173.658 1.573 RESID 756 (N): CA 53.625 53.625 53.470 0.155 RESID 756 (N): CB 38.852 38.852 40.385 -1.532 RESID 756 (N): H 8.213 8.213 7.991 0.222 RESID 757 (I): N 119.671 119.671 124.146 -4.475 RESID 757 (I): HA 4.133 4.133 4.422 -0.289 RESID 757 (I): C 175.709 175.709 174.985 0.724 RESID 757 (I): CA 61.607 61.607 59.522 2.085 RESID 757 (I): CB 38.445 38.445 40.556 -2.111 RESID 757 (I): H 7.860 7.860 8.059 -0.199 RESID 758 (T): N 115.737 115.737 115.172 0.565 RESID 758 (T): HA 4.276 4.276 4.225 0.051 RESID 758 (T): C 173.978 173.978 174.720 -0.742 RESID 758 (T): CA 61.620 61.620 62.842 -1.222 RESID 758 (T): CB 69.640 69.640 69.305 0.335 RESID 758 (T): H 7.929 7.929 8.368 -0.439 RESID 759 (Y): N 122.351 122.351 119.167 3.184 RESID 759 (Y): HA 4.567 4.567 4.541 0.026 RESID 759 (Y): C 175.349 175.349 175.216 0.133 RESID 759 (Y): CA 57.894 57.894 58.584 -0.690 RESID 759 (Y): CB 38.782 38.782 38.702 0.080 RESID 759 (Y): H 8.048 8.048 7.616 0.432 RESID 760 (R): N 122.717 122.717 119.513 3.204 RESID 760 (R): HA 4.266 4.266 4.097 0.169 RESID 760 (R): C 176.141 176.141 175.981 0.160 RESID 760 (R): CA 55.718 55.718 57.149 -1.431 RESID 760 (R): CB 30.828 30.828 28.590 2.239 RESID 760 (R): H 8.111 8.111 8.651 -0.540 RESID 761 (G): N 109.046 109.046 104.896 4.150 RESID 761 (G): C 173.235 173.235 173.005 0.230 RESID 761 (G): CA 45.272 45.272 45.556 -0.284 RESID 761 (G): H 7.786 7.786 8.278 -0.492 N HA C CA CB H RESID 718 (L): 3.273 -0.124 -0.253 -0.319 0.362 -0.362 RESID 719 (I): 0.069 -0.324 -1.385 1.357 0.273 0.301 RESID 720 (T): -3.043 -0.046 -0.719 -0.497 0.411 -0.349 RESID 721 (I): -1.592 0.186 -1.225 -1.242 1.458 0.211 RESID 722 (H): -0.890 0.354 ----- -2.863 -0.744 0.396 RESID 723 (D): -0.609 0.055 -1.921 -3.172 0.830 0.330 RESID 724 (R): 0.207 0.092 -0.662 -2.808 2.395 0.108 RESID 725 (K): 3.508 -0.072 -0.074 -1.091 0.012 0.467 RESID 726 (E): 0.244 -0.032 -0.217 -0.345 -0.738 1.055 RESID 727 (F): -0.223 -0.063 -0.955 -0.603 -0.635 -0.538 RESID 728 (A): -0.873 0.534 -0.343 -1.212 0.571 -0.038 RESID 729 (K): -1.573 -0.203 -1.091 -1.362 -1.462 -0.045 RESID 730 (F): 0.838 0.130 -0.633 -1.248 -0.632 -0.098 RESID 731 (E): 0.512 0.138 -0.628 -1.137 0.401 0.516 RESID 732 (E): 0.407 0.192 -0.928 -1.406 0.201 -0.611 RESID 733 (E): 1.503 0.085 -1.593 -0.706 0.211 0.320 RESID 734 (R): -0.395 -0.188 -0.390 0.380 1.971 0.374 RESID 735 (A): 0.324 -0.097 -0.440 -1.092 -0.076 -0.657 RESID 736 (R): -1.425 -0.120 -1.530 -1.943 0.315 -0.679 RESID 737 (A): 2.706 -0.054 -0.552 -1.301 0.156 -0.011 RESID 738 (K): 2.284 -0.157 0.196 -0.107 -2.632 0.208 RESID 739 (W): -0.032 -0.393 0.650 0.893 -0.218 -0.780 RESID 740 (D): -1.834 -0.094 -0.662 -4.694 0.055 0.023 RESID 741 (T): 0.935 0.067 0.025 -2.176 0.894 -0.474 RESID 742 (A): 1.533 -0.279 -1.777 -0.866 -0.724 0.300 RESID 743 (N): 1.102 -0.056 -0.885 -2.888 -0.692 -0.505 RESID 744 (N): 0.701 -0.515 ----- -0.070 -1.718 0.075 RESID 745 (P): ----- -0.092 0.879 -0.170 -0.341 ----- RESID 749 (E): 0.032 0.014 -1.185 -2.338 0.049 -0.687 RESID 750 (A): 4.520 0.222 -0.748 -1.045 0.583 -0.337 RESID 751 (T): 3.138 0.140 -0.607 -1.817 1.260 -0.073 RESID 752 (S): 2.158 0.043 -0.419 -1.837 0.003 0.531 RESID 753 (T): 2.057 -0.067 0.567 -0.492 -0.098 0.661 RESID 754 (F): 0.396 -0.373 0.100 2.076 -1.112 0.352 RESID 755 (T): 3.122 -0.196 0.213 -0.391 -0.833 -0.434 RESID 756 (N): 1.249 -0.296 1.573 0.155 -1.532 0.222 RESID 757 (I): -4.475 -0.289 0.724 2.085 -2.111 -0.199 RESID 758 (T): 0.565 0.051 -0.742 -1.222 0.335 -0.439 RESID 759 (Y): 3.184 0.026 0.133 -0.690 0.080 0.432 RESID 760 (R): 3.204 0.169 0.160 -1.431 2.239 -0.540 RESID 761 (G): 4.150 ----- 0.230 -0.284 ----- -0.492 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 41 Average Difference: -0.713 +/- 1.979 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 43 Average Difference: 0.038 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 40 Average Difference: 0.406 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 42 Average Difference: 0.971 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 41 Average Difference: 0.026 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 41 Average Difference: 0.040 +/- 0.444 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.554 -2.556 RESID 717 (L): HA 4.130 4.130 4.185 -0.055 RESID 717 (L): C 177.845 177.845 177.753 0.092 RESID 717 (L): CA 56.674 56.674 57.232 -0.558 RESID 717 (L): CB 41.924 41.924 41.436 0.488 RESID 717 (L): H 7.838 7.838 7.989 -0.151 RESID 718 (L): N 118.244 118.244 116.302 1.942 RESID 718 (L): HA 4.057 4.057 4.071 -0.014 RESID 718 (L): C 177.838 177.838 178.233 -0.395 RESID 718 (L): CA 56.943 56.943 57.192 -0.249 RESID 718 (L): CB 41.806 41.806 41.408 0.398 RESID 718 (L): H 7.727 7.727 8.006 -0.279 RESID 719 (I): N 116.296 116.296 116.136 0.160 RESID 719 (I): HA 3.911 3.911 4.192 -0.281 RESID 719 (I): C 176.887 176.887 178.362 -1.475 RESID 719 (I): CA 62.960 62.960 61.694 1.266 RESID 719 (I): CB 38.219 38.219 37.956 0.263 RESID 719 (I): H 7.738 7.738 7.491 0.247 RESID 720 (T): N 114.599 114.599 117.960 -3.361 RESID 720 (T): HA 4.161 4.161 4.318 -0.157 RESID 720 (T): C 175.578 175.578 176.581 -1.003 RESID 720 (T): CA 64.390 64.390 65.295 -0.905 RESID 720 (T): CB 69.027 69.027 68.242 0.785 RESID 720 (T): H 7.803 7.803 8.216 -0.413 RESID 721 (I): N 119.767 119.767 120.746 -0.979 RESID 721 (I): HA 3.909 3.909 3.728 0.181 RESID 721 (I): C 176.119 176.119 177.600 -1.481 RESID 721 (I): CA 63.025 63.025 63.780 -0.755 RESID 721 (I): CB 38.134 38.134 36.249 1.885 RESID 721 (I): H 7.786 7.786 7.685 0.101 RESID 722 (H): N 118.437 118.437 119.601 -1.164 RESID 722 (H): HA 4.615 4.615 4.190 0.425 RESID 722 (H): CA 57.344 57.344 59.894 -2.550 RESID 722 (H): CB 29.375 29.375 30.452 -1.077 RESID 722 (H): H 8.134 8.134 7.782 0.352 RESID 723 (D): N 118.080 118.080 119.413 -1.333 RESID 723 (D): HA 4.594 4.594 4.531 0.063 RESID 723 (D): C 176.711 176.711 178.178 -1.467 RESID 723 (D): CA 54.176 54.176 57.787 -3.611 RESID 723 (D): CB 41.480 41.480 40.677 0.803 RESID 723 (D): H 8.025 8.025 7.871 0.154 RESID 724 (R): N 120.693 120.693 119.588 1.105 RESID 724 (R): HA 4.204 4.204 4.045 0.159 RESID 724 (R): C 177.662 177.662 177.604 0.058 RESID 724 (R): CA 56.819 56.819 59.216 -2.397 RESID 724 (R): CB 32.703 32.703 30.251 2.452 RESID 724 (R): H 8.219 8.219 8.160 0.059 RESID 725 (K): N 121.792 121.792 116.939 4.853 RESID 725 (K): HA 4.140 4.140 4.197 -0.057 RESID 725 (K): C 178.127 178.127 178.747 -0.620 RESID 725 (K): CA 57.637 57.637 58.262 -0.625 RESID 725 (K): CB 32.190 32.190 32.051 0.139 RESID 725 (K): H 8.493 8.493 7.335 1.158 RESID 726 (E): N 119.285 119.285 119.063 0.222 RESID 726 (E): HA 4.096 4.096 4.174 -0.078 RESID 726 (E): C 177.688 177.688 178.833 -1.145 RESID 726 (E): CA 58.406 58.406 58.712 -0.306 RESID 726 (E): CB 29.340 29.340 29.777 -0.438 RESID 726 (E): H 8.716 8.716 7.568 1.148 RESID 727 (F): N 118.784 118.784 119.382 -0.598 RESID 727 (F): HA 4.378 4.378 4.479 -0.101 RESID 727 (F): C 176.358 176.358 177.677 -1.319 RESID 727 (F): CA 59.332 59.332 60.607 -1.275 RESID 727 (F): CB 39.160 39.160 39.703 -0.543 RESID 727 (F): H 7.906 7.906 8.145 -0.239 RESID 728 (A): N 122.197 122.197 122.119 0.078 RESID 728 (A): HA 4.158 4.158 3.976 0.182 RESID 728 (A): C 178.513 178.513 178.830 -0.317 RESID 728 (A): CA 54.083 54.083 55.175 -1.092 RESID 728 (A): CB 18.496 18.496 17.930 0.566 RESID 728 (A): H 7.951 7.951 8.750 -0.799 RESID 729 (K): N 117.742 117.742 119.303 -1.561 RESID 729 (K): HA 4.096 4.096 4.226 -0.130 RESID 729 (K): C 177.562 177.562 178.492 -0.930 RESID 729 (K): CA 56.930 56.930 57.998 -1.067 RESID 729 (K): CB 30.515 30.515 31.730 -1.215 RESID 729 (K): H 7.814 7.814 7.969 -0.155 RESID 730 (F): N 119.960 119.960 119.720 0.240 RESID 730 (F): HA 4.379 4.379 4.331 0.048 RESID 730 (F): C 176.706 176.706 177.349 -0.643 RESID 730 (F): CA 59.753 59.753 61.273 -1.520 RESID 730 (F): CB 39.010 39.010 39.387 -0.377 RESID 730 (F): H 7.900 7.900 8.051 -0.151 RESID 731 (E): N 119.516 119.516 118.161 1.355 RESID 731 (E): HA 4.065 4.065 3.985 0.080 RESID 731 (E): C 177.892 177.892 178.773 -0.881 RESID 731 (E): CA 57.825 57.825 59.114 -1.290 RESID 731 (E): CB 29.349 29.349 29.099 0.250 RESID 731 (E): H 8.174 8.174 7.633 0.541 RESID 732 (E): N 120.577 120.577 120.061 0.516 RESID 732 (E): HA 4.050 4.050 3.908 0.142 RESID 732 (E): C 178.077 178.077 178.985 -0.908 RESID 732 (E): CA 58.307 58.307 59.654 -1.347 RESID 732 (E): CB 29.388 29.388 29.392 -0.004 RESID 732 (E): H 8.145 8.145 8.560 -0.415 RESID 733 (E): N 119.573 119.573 118.315 1.258 RESID 733 (E): HA 4.056 4.056 3.966 0.090 RESID 733 (E): C 177.346 177.346 178.695 -1.349 RESID 733 (E): CA 58.298 58.298 59.336 -1.038 RESID 733 (E): CB 29.447 29.447 29.297 0.151 RESID 733 (E): H 8.152 8.152 7.815 0.337 RESID 734 (R): N 118.803 118.803 116.980 1.823 RESID 734 (R): HA 4.032 4.032 4.283 -0.251 RESID 734 (R): C 177.328 177.328 177.557 -0.229 RESID 734 (R): CA 58.397 58.397 57.614 0.783 RESID 734 (R): CB 32.170 32.170 29.253 2.917 RESID 734 (R): H 8.008 8.008 7.544 0.464 RESID 735 (A): N 121.734 121.734 122.292 -0.558 RESID 735 (A): HA 4.135 4.135 4.365 -0.230 RESID 735 (A): C 178.936 178.936 179.225 -0.289 RESID 735 (A): CA 53.546 53.546 54.208 -0.662 RESID 735 (A): CB 18.647 18.647 19.014 -0.367 RESID 735 (A): H 7.877 7.877 8.512 -0.635 RESID 736 (R): N 118.070 118.070 118.984 -0.914 RESID 736 (R): HA 4.110 4.110 4.201 -0.091 RESID 736 (R): C 176.675 176.675 178.231 -1.556 RESID 736 (R): CA 56.737 56.737 58.704 -1.967 RESID 736 (R): CB 30.573 30.573 30.278 0.295 RESID 736 (R): H 7.854 7.854 8.680 -0.826 RESID 737 (A): N 122.582 122.582 120.207 2.375 RESID 737 (A): HA 4.151 4.151 4.216 -0.065 RESID 737 (A): C 177.676 177.676 178.284 -0.608 RESID 737 (A): CA 52.726 52.726 54.164 -1.438 RESID 737 (A): CB 18.791 18.791 18.658 0.133 RESID 737 (A): H 7.809 7.809 7.869 -0.060 RESID 738 (K): N 118.494 118.494 115.428 3.066 RESID 738 (K): HA 4.159 4.159 4.253 -0.094 RESID 738 (K): C 176.523 176.523 176.222 0.301 RESID 738 (K): CA 56.468 56.468 57.046 -0.578 RESID 738 (K): CB 32.626 32.626 35.223 -2.597 RESID 738 (K): H 7.854 7.854 7.637 0.217 RESID 739 (W): N 120.538 120.538 121.192 -0.654 RESID 739 (W): HA 4.599 4.599 5.042 -0.443 RESID 739 (W): C 175.937 175.937 175.594 0.343 RESID 739 (W): CA 56.932 56.932 56.066 0.866 RESID 739 (W): CB 29.522 29.522 28.968 0.554 RESID 739 (W): H 7.967 7.967 8.725 -0.758 RESID 740 (D): N 121.078 121.078 121.989 -0.911 RESID 740 (D): HA 4.153 4.153 4.254 -0.101 RESID 740 (D): C 176.659 176.659 177.363 -0.704 RESID 740 (D): CA 54.127 54.127 58.057 -3.930 RESID 740 (D): CB 41.026 41.026 40.820 0.206 RESID 740 (D): H 8.219 8.219 8.077 0.142 RESID 741 (T): N 113.655 113.655 112.930 0.725 RESID 741 (T): HA 4.221 4.221 4.364 -0.143 RESID 741 (T): C 174.807 174.807 175.049 -0.242 RESID 741 (T): CA 62.439 62.439 64.443 -2.004 RESID 741 (T): CB 69.255 69.255 68.363 0.892 RESID 741 (T): H 7.946 7.946 8.318 -0.372 RESID 742 (A): N 124.530 124.530 122.884 1.646 RESID 742 (A): HA 4.193 4.193 4.402 -0.209 RESID 742 (A): C 177.516 177.516 179.120 -1.604 RESID 742 (A): CA 52.937 52.937 54.016 -1.079 RESID 742 (A): CB 18.974 18.974 19.276 -0.302 RESID 742 (A): H 8.116 8.116 7.774 0.342 RESID 743 (N): N 116.065 116.065 115.997 0.068 RESID 743 (N): HA 4.599 4.599 4.771 -0.172 RESID 743 (N): C 174.308 174.308 175.449 -1.141 RESID 743 (N): CA 52.868 52.868 54.102 -1.234 RESID 743 (N): CB 39.097 39.097 40.198 -1.101 RESID 743 (N): H 8.048 8.048 8.374 -0.326 RESID 744 (N): N 119.536 119.536 119.163 0.373 RESID 744 (N): HA 4.608 4.608 5.250 -0.642 RESID 744 (N): CA 50.940 50.940 50.746 0.194 RESID 744 (N): CB 38.799 38.799 39.934 -1.135 RESID 744 (N): H 8.031 8.031 7.943 0.088 RESID 745 (P): HA 4.372 4.372 4.411 -0.039 RESID 745 (P): C 177.161 177.161 176.277 0.884 RESID 745 (P): CA 63.583 63.583 64.405 -0.822 RESID 745 (P): CB 31.941 31.941 32.183 -0.242 RESID 749 (E): N 121.102 121.102 120.580 0.522 RESID 749 (E): HA 4.206 4.206 4.189 0.017 RESID 749 (E): C 176.842 176.842 177.936 -1.094 RESID 749 (E): CA 56.698 56.698 58.635 -1.937 RESID 749 (E): CB 29.905 29.905 30.234 -0.329 RESID 749 (E): H 8.216 8.216 8.832 -0.616 RESID 750 (A): N 124.433 124.433 121.477 2.956 RESID 750 (A): HA 4.275 4.275 4.168 0.107 RESID 750 (A): C 178.080 178.080 179.054 -0.974 RESID 750 (A): CA 53.212 53.212 55.368 -2.156 RESID 750 (A): CB 19.060 19.060 17.878 1.182 RESID 750 (A): H 8.339 8.339 8.715 -0.376 RESID 751 (T): N 111.881 111.881 108.192 3.689 RESID 751 (T): HA 4.225 4.225 4.161 0.064 RESID 751 (T): C 175.174 175.174 175.992 -0.818 RESID 751 (T): CA 62.508 62.508 65.072 -2.564 RESID 751 (T): CB 69.600 69.600 68.352 1.248 RESID 751 (T): H 8.008 8.008 8.230 -0.222 RESID 752 (S): N 117.588 117.588 116.577 1.011 RESID 752 (S): HA 4.567 4.567 4.597 -0.030 RESID 752 (S): C 174.988 174.988 175.654 -0.666 RESID 752 (S): CA 58.856 58.856 60.344 -1.488 RESID 752 (S): CB 63.705 63.705 63.347 0.358 RESID 752 (S): H 8.168 8.168 7.891 0.277 RESID 753 (T): N 116.798 116.798 116.375 0.423 RESID 753 (T): HA 4.126 4.126 3.984 0.142 RESID 753 (T): C 174.719 174.719 174.342 0.377 RESID 753 (T): CA 62.889 62.889 65.195 -2.306 RESID 753 (T): CB 69.276 69.276 69.247 0.029 RESID 753 (T): H 8.105 8.105 7.694 0.411 RESID 754 (F): N 120.288 120.288 118.448 1.840 RESID 754 (F): HA 4.567 4.567 4.942 -0.375 RESID 754 (F): C 175.953 175.953 175.590 0.363 RESID 754 (F): CA 58.289 58.289 56.620 1.669 RESID 754 (F): CB 39.212 39.212 40.747 -1.535 RESID 754 (F): H 8.213 8.213 8.030 0.183 RESID 755 (T): N 113.153 113.153 113.143 0.010 RESID 755 (T): HA 4.159 4.159 4.406 -0.247 RESID 755 (T): C 174.225 174.225 173.669 0.556 RESID 755 (T): CA 62.446 62.446 62.178 0.268 RESID 755 (T): CB 69.403 69.403 70.098 -0.695 RESID 755 (T): H 7.871 7.871 8.318 -0.447 RESID 756 (N): N 119.863 119.863 118.634 1.229 RESID 756 (N): HA 4.599 4.599 4.837 -0.238 RESID 756 (N): C 175.231 175.231 173.761 1.470 RESID 756 (N): CA 53.625 53.625 53.456 0.169 RESID 756 (N): CB 38.852 38.852 39.807 -0.955 RESID 756 (N): H 8.213 8.213 7.879 0.334 RESID 757 (I): N 119.671 119.671 122.750 -3.079 RESID 757 (I): HA 4.133 4.133 4.329 -0.196 RESID 757 (I): C 175.709 175.709 176.555 -0.846 RESID 757 (I): CA 61.607 61.607 60.047 1.560 RESID 757 (I): CB 38.445 38.445 40.046 -1.601 RESID 757 (I): H 7.860 7.860 8.349 -0.489 RESID 758 (T): N 115.737 115.737 117.546 -1.809 RESID 758 (T): HA 4.276 4.276 4.079 0.197 RESID 758 (T): C 173.978 173.978 175.400 -1.422 RESID 758 (T): CA 61.620 61.620 64.228 -2.608 RESID 758 (T): CB 69.640 69.640 68.587 1.053 RESID 758 (T): H 7.929 7.929 8.241 -0.312 RESID 759 (Y): N 122.351 122.351 118.992 3.359 RESID 759 (Y): HA 4.567 4.567 4.662 -0.095 RESID 759 (Y): C 175.349 175.349 175.456 -0.107 RESID 759 (Y): CA 57.894 57.894 58.828 -0.934 RESID 759 (Y): CB 38.782 38.782 38.968 -0.186 RESID 759 (Y): H 8.048 8.048 7.467 0.581 RESID 760 (R): N 122.717 122.717 120.156 2.561 RESID 760 (R): HA 4.266 4.266 4.194 0.072 RESID 760 (R): C 176.141 176.141 175.663 0.478 RESID 760 (R): CA 55.718 55.718 56.723 -1.005 RESID 760 (R): CB 30.828 30.828 28.649 2.179 RESID 760 (R): H 8.111 8.111 8.552 -0.441 RESID 761 (G): N 109.046 109.046 104.853 4.193 RESID 761 (G): C 173.235 173.235 173.493 -0.258 RESID 761 (G): CA 45.272 45.272 45.658 -0.386 RESID 761 (G): H 7.786 7.786 8.226 -0.440 N HA C CA CB H RESID 718 (L): 1.942 -0.014 -0.395 -0.249 0.398 -0.279 RESID 719 (I): 0.160 -0.281 -1.475 1.266 0.263 0.247 RESID 720 (T): -3.361 -0.157 -1.003 -0.905 0.785 -0.413 RESID 721 (I): -0.979 0.181 -1.481 -0.755 1.885 0.101 RESID 722 (H): -1.164 0.425 ----- -2.550 -1.077 0.352 RESID 723 (D): -1.333 0.063 -1.467 -3.611 0.803 0.154 RESID 724 (R): 1.105 0.159 0.058 -2.397 2.452 0.059 RESID 725 (K): 4.853 -0.057 -0.620 -0.625 0.139 1.158 RESID 726 (E): 0.222 -0.078 -1.145 -0.306 -0.438 1.148 RESID 727 (F): -0.598 -0.101 -1.319 -1.275 -0.543 -0.239 RESID 728 (A): 0.078 0.182 -0.317 -1.092 0.566 -0.799 RESID 729 (K): -1.561 -0.130 -0.930 -1.067 -1.215 -0.155 RESID 730 (F): 0.240 0.048 -0.643 -1.520 -0.377 -0.151 RESID 731 (E): 1.355 0.080 -0.881 -1.290 0.250 0.541 RESID 732 (E): 0.516 0.142 -0.908 -1.347 -0.004 -0.415 RESID 733 (E): 1.258 0.090 -1.349 -1.038 0.151 0.337 RESID 734 (R): 1.823 -0.251 -0.229 0.783 2.917 0.464 RESID 735 (A): -0.558 -0.230 -0.289 -0.662 -0.367 -0.635 RESID 736 (R): -0.914 -0.091 -1.556 -1.967 0.295 -0.826 RESID 737 (A): 2.375 -0.065 -0.608 -1.438 0.133 -0.060 RESID 738 (K): 3.066 -0.094 0.301 -0.578 -2.597 0.217 RESID 739 (W): -0.654 -0.443 0.343 0.866 0.554 -0.758 RESID 740 (D): -0.911 -0.101 -0.704 -3.930 0.206 0.142 RESID 741 (T): 0.725 -0.143 -0.242 -2.004 0.892 -0.372 RESID 742 (A): 1.646 -0.209 -1.604 -1.079 -0.302 0.342 RESID 743 (N): 0.068 -0.172 -1.141 -1.234 -1.101 -0.326 RESID 744 (N): 0.373 -0.642 ----- 0.194 -1.135 0.088 RESID 745 (P): ----- -0.039 0.884 -0.822 -0.242 ----- RESID 749 (E): 0.522 0.017 -1.094 -1.937 -0.329 -0.616 RESID 750 (A): 2.956 0.107 -0.974 -2.156 1.182 -0.376 RESID 751 (T): 3.689 0.064 -0.818 -2.564 1.248 -0.222 RESID 752 (S): 1.011 -0.030 -0.666 -1.488 0.358 0.277 RESID 753 (T): 0.423 0.142 0.377 -2.306 0.029 0.411 RESID 754 (F): 1.840 -0.375 0.363 1.669 -1.535 0.183 RESID 755 (T): 0.010 -0.247 0.556 0.268 -0.695 -0.447 RESID 756 (N): 1.229 -0.238 1.470 0.169 -0.955 0.334 RESID 757 (I): -3.079 -0.196 -0.846 1.560 -1.601 -0.489 RESID 758 (T): -1.809 0.197 -1.422 -2.608 1.053 -0.312 RESID 759 (Y): 3.359 -0.095 -0.107 -0.934 -0.186 0.581 RESID 760 (R): 2.561 0.072 0.478 -1.005 2.179 -0.441 RESID 761 (G): 4.193 ----- -0.258 -0.386 ----- -0.440 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 41 Average Difference: -0.588 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 43 Average Difference: 0.058 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 40 Average Difference: 0.539 +/- 0.746 ppm DATA CS_STAT_INFO CA RMS: 1.600 ppm Count: 42 Average Difference: 1.022 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 41 Average Difference: -0.110 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 41 Average Difference: 0.044 +/- 0.473 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.586 -2.588 RESID 717 (L): HA 4.130 4.130 4.429 -0.299 RESID 717 (L): C 177.845 177.845 177.652 0.193 RESID 717 (L): CA 56.674 56.674 56.662 0.012 RESID 717 (L): CB 41.924 41.924 41.749 0.175 RESID 717 (L): H 7.838 7.838 7.872 -0.034 RESID 718 (L): N 118.244 118.244 118.779 -0.535 RESID 718 (L): HA 4.057 4.057 4.061 -0.004 RESID 718 (L): C 177.838 177.838 178.599 -0.761 RESID 718 (L): CA 56.943 56.943 57.657 -0.714 RESID 718 (L): CB 41.806 41.806 41.162 0.644 RESID 718 (L): H 7.727 7.727 7.956 -0.229 RESID 719 (I): N 116.296 116.296 115.924 0.372 RESID 719 (I): HA 3.911 3.911 4.135 -0.224 RESID 719 (I): C 176.887 176.887 178.609 -1.722 RESID 719 (I): CA 62.960 62.960 62.673 0.287 RESID 719 (I): CB 38.219 38.219 37.090 1.129 RESID 719 (I): H 7.738 7.738 7.684 0.054 RESID 720 (T): N 114.599 114.599 117.790 -3.191 RESID 720 (T): HA 4.161 4.161 4.130 0.031 RESID 720 (T): C 175.578 175.578 176.473 -0.895 RESID 720 (T): CA 64.390 64.390 66.147 -1.757 RESID 720 (T): CB 69.027 69.027 68.569 0.458 RESID 720 (T): H 7.803 7.803 7.600 0.203 RESID 721 (I): N 119.767 119.767 121.315 -1.548 RESID 721 (I): HA 3.909 3.909 3.620 0.289 RESID 721 (I): C 176.119 176.119 177.262 -1.143 RESID 721 (I): CA 63.025 63.025 65.430 -2.405 RESID 721 (I): CB 38.134 38.134 37.592 0.542 RESID 721 (I): H 7.786 7.786 8.116 -0.330 RESID 722 (H): N 118.437 118.437 118.869 -0.432 RESID 722 (H): HA 4.615 4.615 4.242 0.373 RESID 722 (H): CA 57.344 57.344 60.010 -2.666 RESID 722 (H): CB 29.375 29.375 30.035 -0.660 RESID 722 (H): H 8.134 8.134 7.770 0.364 RESID 723 (D): N 118.080 118.080 118.697 -0.617 RESID 723 (D): HA 4.594 4.594 4.695 -0.101 RESID 723 (D): C 176.711 176.711 178.025 -1.314 RESID 723 (D): CA 54.176 54.176 56.874 -2.698 RESID 723 (D): CB 41.480 41.480 41.244 0.236 RESID 723 (D): H 8.025 8.025 7.873 0.152 RESID 724 (R): N 120.693 120.693 119.440 1.253 RESID 724 (R): HA 4.204 4.204 4.140 0.064 RESID 724 (R): C 177.662 177.662 177.337 0.325 RESID 724 (R): CA 56.819 56.819 58.798 -1.979 RESID 724 (R): CB 32.703 32.703 30.102 2.601 RESID 724 (R): H 8.219 8.219 8.415 -0.196 RESID 725 (K): N 121.792 121.792 119.351 2.441 RESID 725 (K): HA 4.140 4.140 4.157 -0.017 RESID 725 (K): C 178.127 178.127 178.605 -0.478 RESID 725 (K): CA 57.637 57.637 59.037 -1.400 RESID 725 (K): CB 32.190 32.190 32.843 -0.653 RESID 725 (K): H 8.493 8.493 7.814 0.679 RESID 726 (E): N 119.285 119.285 119.695 -0.410 RESID 726 (E): HA 4.096 4.096 4.043 0.053 RESID 726 (E): C 177.688 177.688 178.851 -1.163 RESID 726 (E): CA 58.406 58.406 59.570 -1.164 RESID 726 (E): CB 29.340 29.340 29.675 -0.335 RESID 726 (E): H 8.716 8.716 8.126 0.590 RESID 727 (F): N 118.784 118.784 119.843 -1.059 RESID 727 (F): HA 4.378 4.378 4.245 0.133 RESID 727 (F): C 176.358 176.358 176.967 -0.609 RESID 727 (F): CA 59.332 59.332 60.230 -0.898 RESID 727 (F): CB 39.160 39.160 38.895 0.265 RESID 727 (F): H 7.906 7.906 7.461 0.445 RESID 728 (A): N 122.197 122.197 121.655 0.542 RESID 728 (A): HA 4.158 4.158 3.966 0.192 RESID 728 (A): C 178.513 178.513 179.063 -0.550 RESID 728 (A): CA 54.083 54.083 54.784 -0.701 RESID 728 (A): CB 18.496 18.496 18.017 0.479 RESID 728 (A): H 7.951 7.951 8.602 -0.651 RESID 729 (K): N 117.742 117.742 118.504 -0.762 RESID 729 (K): HA 4.096 4.096 4.021 0.075 RESID 729 (K): C 177.562 177.562 178.502 -0.940 RESID 729 (K): CA 56.930 56.930 58.413 -1.483 RESID 729 (K): CB 30.515 30.515 31.894 -1.379 RESID 729 (K): H 7.814 7.814 7.813 0.001 RESID 730 (F): N 119.960 119.960 119.316 0.644 RESID 730 (F): HA 4.379 4.379 4.199 0.180 RESID 730 (F): C 176.706 176.706 177.513 -0.807 RESID 730 (F): CA 59.753 59.753 61.108 -1.355 RESID 730 (F): CB 39.010 39.010 39.437 -0.427 RESID 730 (F): H 7.900 7.900 7.538 0.362 RESID 731 (E): N 119.516 119.516 118.731 0.785 RESID 731 (E): HA 4.065 4.065 3.920 0.145 RESID 731 (E): C 177.892 177.892 178.533 -0.641 RESID 731 (E): CA 57.825 57.825 59.054 -1.229 RESID 731 (E): CB 29.349 29.349 28.961 0.388 RESID 731 (E): H 8.174 8.174 7.903 0.271 RESID 732 (E): N 120.577 120.577 120.574 0.003 RESID 732 (E): HA 4.050 4.050 3.914 0.136 RESID 732 (E): C 178.077 178.077 178.979 -0.902 RESID 732 (E): CA 58.307 58.307 59.654 -1.347 RESID 732 (E): CB 29.388 29.388 29.408 -0.020 RESID 732 (E): H 8.145 8.145 8.706 -0.561 RESID 733 (E): N 119.573 119.573 118.138 1.435 RESID 733 (E): HA 4.056 4.056 4.001 0.055 RESID 733 (E): C 177.346 177.346 178.559 -1.213 RESID 733 (E): CA 58.298 58.298 58.918 -0.620 RESID 733 (E): CB 29.447 29.447 29.255 0.192 RESID 733 (E): H 8.152 8.152 7.651 0.501 RESID 734 (R): N 118.803 118.803 118.845 -0.042 RESID 734 (R): HA 4.032 4.032 4.269 -0.237 RESID 734 (R): C 177.328 177.328 178.226 -0.898 RESID 734 (R): CA 58.397 58.397 57.588 0.809 RESID 734 (R): CB 32.170 32.170 30.365 1.805 RESID 734 (R): H 8.008 8.008 7.566 0.442 RESID 735 (A): N 121.734 121.734 122.085 -0.351 RESID 735 (A): HA 4.135 4.135 4.130 0.005 RESID 735 (A): C 178.936 178.936 179.619 -0.683 RESID 735 (A): CA 53.546 53.546 55.171 -1.625 RESID 735 (A): CB 18.647 18.647 18.424 0.223 RESID 735 (A): H 7.877 7.877 8.640 -0.763 RESID 736 (R): N 118.070 118.070 118.607 -0.537 RESID 736 (R): HA 4.110 4.110 4.197 -0.088 RESID 736 (R): C 176.675 176.675 178.450 -1.775 RESID 736 (R): CA 56.737 56.737 58.539 -1.802 RESID 736 (R): CB 30.573 30.573 30.359 0.214 RESID 736 (R): H 7.854 7.854 8.443 -0.589 RESID 737 (A): N 122.582 122.582 120.943 1.639 RESID 737 (A): HA 4.151 4.151 4.189 -0.038 RESID 737 (A): C 177.676 177.676 178.466 -0.790 RESID 737 (A): CA 52.726 52.726 54.412 -1.686 RESID 737 (A): CB 18.791 18.791 18.660 0.131 RESID 737 (A): H 7.809 7.809 8.062 -0.253 RESID 738 (K): N 118.494 118.494 114.431 4.063 RESID 738 (K): HA 4.159 4.159 4.349 -0.190 RESID 738 (K): C 176.523 176.523 176.876 -0.353 RESID 738 (K): CA 56.468 56.468 56.743 -0.275 RESID 738 (K): CB 32.626 32.626 35.401 -2.775 RESID 738 (K): H 7.854 7.854 7.720 0.134 RESID 739 (W): N 120.538 120.538 120.810 -0.272 RESID 739 (W): HA 4.599 4.599 4.943 -0.344 RESID 739 (W): C 175.937 175.937 175.010 0.927 RESID 739 (W): CA 56.932 56.932 56.423 0.509 RESID 739 (W): CB 29.522 29.522 29.362 0.160 RESID 739 (W): H 7.967 7.967 8.689 -0.722 RESID 740 (D): N 121.078 121.078 121.643 -0.565 RESID 740 (D): HA 4.153 4.153 4.215 -0.062 RESID 740 (D): C 176.659 176.659 177.503 -0.844 RESID 740 (D): CA 54.127 54.127 58.500 -4.373 RESID 740 (D): CB 41.026 41.026 40.858 0.168 RESID 740 (D): H 8.219 8.219 8.095 0.124 RESID 741 (T): N 113.655 113.655 112.159 1.496 RESID 741 (T): HA 4.221 4.221 4.370 -0.149 RESID 741 (T): C 174.807 174.807 174.868 -0.061 RESID 741 (T): CA 62.439 62.439 63.728 -1.290 RESID 741 (T): CB 69.255 69.255 68.899 0.356 RESID 741 (T): H 7.946 7.946 8.352 -0.406 RESID 742 (A): N 124.530 124.530 121.678 2.852 RESID 742 (A): HA 4.193 4.193 4.538 -0.345 RESID 742 (A): C 177.516 177.516 178.235 -0.719 RESID 742 (A): CA 52.937 52.937 53.553 -0.616 RESID 742 (A): CB 18.974 18.974 19.634 -0.660 RESID 742 (A): H 8.116 8.116 7.767 0.349 RESID 743 (N): N 116.065 116.065 115.420 0.645 RESID 743 (N): HA 4.599 4.599 4.841 -0.242 RESID 743 (N): C 174.308 174.308 175.184 -0.876 RESID 743 (N): CA 52.868 52.868 53.701 -0.833 RESID 743 (N): CB 39.097 39.097 41.213 -2.116 RESID 743 (N): H 8.048 8.048 8.241 -0.193 RESID 744 (N): N 119.536 119.536 119.773 -0.237 RESID 744 (N): HA 4.608 4.608 5.205 -0.597 RESID 744 (N): CA 50.940 50.940 50.886 0.054 RESID 744 (N): CB 38.799 38.799 39.972 -1.173 RESID 744 (N): H 8.031 8.031 8.144 -0.113 RESID 745 (P): HA 4.372 4.372 4.377 -0.005 RESID 745 (P): C 177.161 177.161 176.075 1.086 RESID 745 (P): CA 63.583 63.583 64.126 -0.543 RESID 745 (P): CB 31.941 31.941 32.275 -0.334 RESID 749 (E): N 121.102 121.102 119.439 1.663 RESID 749 (E): HA 4.206 4.206 4.336 -0.130 RESID 749 (E): C 176.842 176.842 177.034 -0.192 RESID 749 (E): CA 56.698 56.698 58.140 -1.442 RESID 749 (E): CB 29.905 29.905 30.046 -0.141 RESID 749 (E): H 8.216 8.216 8.800 -0.584 RESID 750 (A): N 124.433 124.433 121.212 3.221 RESID 750 (A): HA 4.275 4.275 4.636 -0.361 RESID 750 (A): C 178.080 178.080 178.460 -0.380 RESID 750 (A): CA 53.212 53.212 52.206 1.006 RESID 750 (A): CB 19.060 19.060 19.760 -0.700 RESID 750 (A): H 8.339 8.339 7.853 0.486 RESID 751 (T): N 111.881 111.881 114.134 -2.253 RESID 751 (T): HA 4.225 4.225 4.005 0.220 RESID 751 (T): C 175.174 175.174 175.970 -0.796 RESID 751 (T): CA 62.508 62.508 66.395 -3.887 RESID 751 (T): CB 69.600 69.600 68.735 0.865 RESID 751 (T): H 8.008 8.008 8.085 -0.077 RESID 752 (S): N 117.588 117.588 112.503 5.085 RESID 752 (S): HA 4.567 4.567 4.603 -0.036 RESID 752 (S): C 174.988 174.988 175.362 -0.374 RESID 752 (S): CA 58.856 58.856 59.999 -1.143 RESID 752 (S): CB 63.705 63.705 63.504 0.202 RESID 752 (S): H 8.168 8.168 8.427 -0.259 RESID 753 (T): N 116.798 116.798 116.232 0.566 RESID 753 (T): HA 4.126 4.126 3.964 0.162 RESID 753 (T): C 174.719 174.719 174.225 0.494 RESID 753 (T): CA 62.889 62.889 65.260 -2.372 RESID 753 (T): CB 69.276 69.276 69.069 0.207 RESID 753 (T): H 8.105 8.105 7.836 0.269 RESID 754 (F): N 120.288 120.288 118.467 1.821 RESID 754 (F): HA 4.567 4.567 4.948 -0.381 RESID 754 (F): C 175.953 175.953 175.665 0.288 RESID 754 (F): CA 58.289 58.289 55.779 2.510 RESID 754 (F): CB 39.212 39.212 40.549 -1.337 RESID 754 (F): H 8.213 8.213 8.136 0.077 RESID 755 (T): N 113.153 113.153 111.452 1.701 RESID 755 (T): HA 4.159 4.159 4.176 -0.017 RESID 755 (T): C 174.225 174.225 174.373 -0.148 RESID 755 (T): CA 62.446 62.446 64.936 -2.490 RESID 755 (T): CB 69.403 69.403 69.589 -0.186 RESID 755 (T): H 7.871 7.871 8.291 -0.420 RESID 756 (N): N 119.863 119.863 118.453 1.410 RESID 756 (N): HA 4.599 4.599 4.874 -0.275 RESID 756 (N): C 175.231 175.231 173.499 1.732 RESID 756 (N): CA 53.625 53.625 53.273 0.352 RESID 756 (N): CB 38.852 38.852 39.702 -0.850 RESID 756 (N): H 8.213 8.213 8.131 0.082 RESID 757 (I): N 119.671 119.671 124.606 -4.935 RESID 757 (I): HA 4.133 4.133 4.359 -0.226 RESID 757 (I): C 175.709 175.709 175.860 -0.151 RESID 757 (I): CA 61.607 61.607 59.237 2.370 RESID 757 (I): CB 38.445 38.445 39.672 -1.227 RESID 757 (I): H 7.860 7.860 7.832 0.028 RESID 758 (T): N 115.737 115.737 114.711 1.026 RESID 758 (T): HA 4.276 4.276 3.936 0.340 RESID 758 (T): C 173.978 173.978 175.068 -1.090 RESID 758 (T): CA 61.620 61.620 64.730 -3.110 RESID 758 (T): CB 69.640 69.640 68.864 0.776 RESID 758 (T): H 7.929 7.929 8.195 -0.266 RESID 759 (Y): N 122.351 122.351 116.656 5.695 RESID 759 (Y): HA 4.567 4.567 4.619 -0.052 RESID 759 (Y): C 175.349 175.349 174.983 0.366 RESID 759 (Y): CA 57.894 57.894 58.101 -0.207 RESID 759 (Y): CB 38.782 38.782 39.864 -1.082 RESID 759 (Y): H 8.048 8.048 7.612 0.436 RESID 760 (R): N 122.717 122.717 118.450 4.267 RESID 760 (R): HA 4.266 4.266 4.078 0.188 RESID 760 (R): C 176.141 176.141 175.291 0.850 RESID 760 (R): CA 55.718 55.718 57.342 -1.624 RESID 760 (R): CB 30.828 30.828 28.976 1.852 RESID 760 (R): H 8.111 8.111 8.414 -0.303 RESID 761 (G): N 109.046 109.046 102.443 6.603 RESID 761 (G): C 173.235 173.235 173.020 0.215 RESID 761 (G): CA 45.272 45.272 45.387 -0.115 RESID 761 (G): H 7.786 7.786 8.080 -0.294 N HA C CA CB H RESID 718 (L): -0.535 -0.004 -0.761 -0.714 0.644 -0.229 RESID 719 (I): 0.372 -0.224 -1.722 0.287 1.129 0.054 RESID 720 (T): -3.191 0.031 -0.895 -1.757 0.458 0.203 RESID 721 (I): -1.548 0.289 -1.143 -2.405 0.542 -0.330 RESID 722 (H): -0.432 0.373 ----- -2.666 -0.660 0.364 RESID 723 (D): -0.617 -0.101 -1.314 -2.698 0.236 0.152 RESID 724 (R): 1.253 0.064 0.325 -1.979 2.601 -0.196 RESID 725 (K): 2.441 -0.017 -0.478 -1.400 -0.653 0.679 RESID 726 (E): -0.410 0.053 -1.163 -1.164 -0.335 0.590 RESID 727 (F): -1.059 0.133 -0.609 -0.898 0.265 0.445 RESID 728 (A): 0.542 0.192 -0.550 -0.701 0.479 -0.651 RESID 729 (K): -0.762 0.075 -0.940 -1.483 -1.379 0.001 RESID 730 (F): 0.644 0.180 -0.807 -1.355 -0.427 0.362 RESID 731 (E): 0.785 0.145 -0.641 -1.229 0.388 0.271 RESID 732 (E): 0.003 0.136 -0.902 -1.347 -0.020 -0.561 RESID 733 (E): 1.435 0.055 -1.213 -0.620 0.192 0.501 RESID 734 (R): -0.042 -0.237 -0.898 0.809 1.805 0.442 RESID 735 (A): -0.351 0.005 -0.683 -1.625 0.223 -0.763 RESID 736 (R): -0.537 -0.088 -1.775 -1.802 0.214 -0.589 RESID 737 (A): 1.639 -0.038 -0.790 -1.686 0.131 -0.253 RESID 738 (K): 4.063 -0.190 -0.353 -0.275 -2.775 0.134 RESID 739 (W): -0.272 -0.344 0.927 0.509 0.160 -0.722 RESID 740 (D): -0.565 -0.062 -0.844 -4.373 0.168 0.124 RESID 741 (T): 1.496 -0.149 -0.061 -1.290 0.356 -0.406 RESID 742 (A): 2.852 -0.345 -0.719 -0.616 -0.660 0.349 RESID 743 (N): 0.645 -0.242 -0.876 -0.833 -2.116 -0.193 RESID 744 (N): -0.237 -0.597 ----- 0.054 -1.173 -0.113 RESID 745 (P): ----- -0.005 1.086 -0.543 -0.334 ----- RESID 749 (E): 1.663 -0.130 -0.192 -1.442 -0.141 -0.584 RESID 750 (A): 3.221 -0.361 -0.380 1.006 -0.700 0.486 RESID 751 (T): -2.253 0.220 -0.796 -3.887 0.865 -0.077 RESID 752 (S): 5.085 -0.036 -0.374 -1.143 0.202 -0.259 RESID 753 (T): 0.566 0.162 0.494 -2.372 0.207 0.269 RESID 754 (F): 1.821 -0.381 0.288 2.510 -1.337 0.077 RESID 755 (T): 1.701 -0.017 -0.148 -2.490 -0.186 -0.420 RESID 756 (N): 1.410 -0.275 1.732 0.352 -0.850 0.082 RESID 757 (I): -4.935 -0.226 -0.151 2.370 -1.227 0.028 RESID 758 (T): 1.026 0.340 -1.090 -3.110 0.776 -0.266 RESID 759 (Y): 5.695 -0.052 0.366 -0.207 -1.082 0.436 RESID 760 (R): 4.267 0.188 0.850 -1.624 1.852 -0.303 RESID 761 (G): 6.603 ----- 0.215 -0.115 ----- -0.294 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 41 Average Difference: -0.754 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 43 Average Difference: 0.040 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 40 Average Difference: 0.420 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 1.744 ppm Count: 42 Average Difference: 1.046 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 41 Average Difference: 0.048 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 41 Average Difference: 0.029 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.776 -2.778 RESID 717 (L): HA 4.130 4.130 4.277 -0.147 RESID 717 (L): C 177.845 177.845 177.270 0.575 RESID 717 (L): CA 56.674 56.674 57.399 -0.725 RESID 717 (L): CB 41.924 41.924 41.344 0.580 RESID 717 (L): H 7.838 7.838 7.925 -0.087 RESID 718 (L): N 118.244 118.244 114.303 3.941 RESID 718 (L): HA 4.057 4.057 4.205 -0.148 RESID 718 (L): C 177.838 177.838 177.435 0.403 RESID 718 (L): CA 56.943 56.943 57.354 -0.411 RESID 718 (L): CB 41.806 41.806 41.057 0.749 RESID 718 (L): H 7.727 7.727 8.001 -0.274 RESID 719 (I): N 116.296 116.296 117.217 -0.921 RESID 719 (I): HA 3.911 3.911 4.139 -0.228 RESID 719 (I): C 176.887 176.887 177.722 -0.835 RESID 719 (I): CA 62.960 62.960 63.480 -0.520 RESID 719 (I): CB 38.219 38.219 38.530 -0.311 RESID 719 (I): H 7.738 7.738 7.237 0.501 RESID 720 (T): N 114.599 114.599 117.364 -2.765 RESID 720 (T): HA 4.161 4.161 4.175 -0.014 RESID 720 (T): C 175.578 175.578 176.493 -0.915 RESID 720 (T): CA 64.390 64.390 65.683 -1.293 RESID 720 (T): CB 69.027 69.027 68.348 0.679 RESID 720 (T): H 7.803 7.803 7.757 0.046 RESID 721 (I): N 119.767 119.767 121.212 -1.445 RESID 721 (I): HA 3.909 3.909 3.626 0.283 RESID 721 (I): C 176.119 176.119 177.488 -1.369 RESID 721 (I): CA 63.025 63.025 65.511 -2.486 RESID 721 (I): CB 38.134 38.134 37.545 0.588 RESID 721 (I): H 7.786 7.786 7.602 0.184 RESID 722 (H): N 118.437 118.437 118.515 -0.078 RESID 722 (H): HA 4.615 4.615 4.233 0.382 RESID 722 (H): CA 57.344 57.344 59.469 -2.125 RESID 722 (H): CB 29.375 29.375 30.590 -1.215 RESID 722 (H): H 8.134 8.134 7.729 0.405 RESID 723 (D): N 118.080 118.080 120.137 -2.057 RESID 723 (D): HA 4.594 4.594 4.542 0.052 RESID 723 (D): C 176.711 176.711 178.494 -1.783 RESID 723 (D): CA 54.176 54.176 57.823 -3.647 RESID 723 (D): CB 41.480 41.480 40.706 0.774 RESID 723 (D): H 8.025 8.025 7.809 0.216 RESID 724 (R): N 120.693 120.693 118.739 1.954 RESID 724 (R): HA 4.204 4.204 3.996 0.208 RESID 724 (R): C 177.662 177.662 178.019 -0.357 RESID 724 (R): CA 56.819 56.819 59.361 -2.542 RESID 724 (R): CB 32.703 32.703 30.223 2.480 RESID 724 (R): H 8.219 8.219 8.298 -0.079 RESID 725 (K): N 121.792 121.792 118.116 3.676 RESID 725 (K): HA 4.140 4.140 4.197 -0.057 RESID 725 (K): C 178.127 178.127 178.349 -0.222 RESID 725 (K): CA 57.637 57.637 58.175 -0.538 RESID 725 (K): CB 32.190 32.190 31.973 0.217 RESID 725 (K): H 8.493 8.493 7.305 1.188 RESID 726 (E): N 119.285 119.285 118.945 0.340 RESID 726 (E): HA 4.096 4.096 4.185 -0.089 RESID 726 (E): C 177.688 177.688 178.430 -0.742 RESID 726 (E): CA 58.406 58.406 58.168 0.238 RESID 726 (E): CB 29.340 29.340 29.728 -0.388 RESID 726 (E): H 8.716 8.716 7.670 1.046 RESID 727 (F): N 118.784 118.784 119.903 -1.119 RESID 727 (F): HA 4.378 4.378 4.431 -0.053 RESID 727 (F): C 176.358 176.358 177.032 -0.674 RESID 727 (F): CA 59.332 59.332 59.767 -0.435 RESID 727 (F): CB 39.160 39.160 39.440 -0.280 RESID 727 (F): H 7.906 7.906 8.022 -0.116 RESID 728 (A): N 122.197 122.197 122.077 0.120 RESID 728 (A): HA 4.158 4.158 3.879 0.279 RESID 728 (A): C 178.513 178.513 179.200 -0.687 RESID 728 (A): CA 54.083 54.083 54.954 -0.871 RESID 728 (A): CB 18.496 18.496 17.956 0.540 RESID 728 (A): H 7.951 7.951 8.506 -0.555 RESID 729 (K): N 117.742 117.742 118.563 -0.821 RESID 729 (K): HA 4.096 4.096 4.241 -0.145 RESID 729 (K): C 177.562 177.562 178.413 -0.851 RESID 729 (K): CA 56.930 56.930 58.084 -1.154 RESID 729 (K): CB 30.515 30.515 31.972 -1.457 RESID 729 (K): H 7.814 7.814 7.746 0.068 RESID 730 (F): N 119.960 119.960 118.946 1.014 RESID 730 (F): HA 4.379 4.379 4.270 0.109 RESID 730 (F): C 176.706 176.706 177.302 -0.596 RESID 730 (F): CA 59.753 59.753 60.961 -1.208 RESID 730 (F): CB 39.010 39.010 39.911 -0.901 RESID 730 (F): H 7.900 7.900 7.705 0.195 RESID 731 (E): N 119.516 119.516 119.373 0.143 RESID 731 (E): HA 4.065 4.065 3.916 0.149 RESID 731 (E): C 177.892 177.892 178.584 -0.692 RESID 731 (E): CA 57.825 57.825 59.321 -1.496 RESID 731 (E): CB 29.349 29.349 28.871 0.478 RESID 731 (E): H 8.174 8.174 8.246 -0.072 RESID 732 (E): N 120.577 120.577 119.805 0.772 RESID 732 (E): HA 4.050 4.050 3.929 0.121 RESID 732 (E): C 178.077 178.077 179.049 -0.972 RESID 732 (E): CA 58.307 58.307 59.163 -0.856 RESID 732 (E): CB 29.388 29.388 29.360 0.028 RESID 732 (E): H 8.145 8.145 8.660 -0.515 RESID 733 (E): N 119.573 119.573 118.663 0.910 RESID 733 (E): HA 4.056 4.056 4.065 -0.009 RESID 733 (E): C 177.346 177.346 178.267 -0.921 RESID 733 (E): CA 58.298 58.298 58.747 -0.449 RESID 733 (E): CB 29.447 29.447 29.140 0.307 RESID 733 (E): H 8.152 8.152 7.628 0.524 RESID 734 (R): N 118.803 118.803 119.489 -0.686 RESID 734 (R): HA 4.032 4.032 4.234 -0.202 RESID 734 (R): C 177.328 177.328 177.676 -0.348 RESID 734 (R): CA 58.397 58.397 57.182 1.215 RESID 734 (R): CB 32.170 32.170 30.120 2.050 RESID 734 (R): H 8.008 8.008 7.586 0.422 RESID 735 (A): N 121.734 121.734 121.166 0.568 RESID 735 (A): HA 4.135 4.135 4.415 -0.280 RESID 735 (A): C 178.936 178.936 179.195 -0.259 RESID 735 (A): CA 53.546 53.546 54.335 -0.789 RESID 735 (A): CB 18.647 18.647 18.979 -0.332 RESID 735 (A): H 7.877 7.877 8.459 -0.582 RESID 736 (R): N 118.070 118.070 120.137 -2.067 RESID 736 (R): HA 4.110 4.110 4.290 -0.180 RESID 736 (R): C 176.675 176.675 178.215 -1.540 RESID 736 (R): CA 56.737 56.737 58.399 -1.662 RESID 736 (R): CB 30.573 30.573 30.169 0.404 RESID 736 (R): H 7.854 7.854 8.164 -0.310 RESID 737 (A): N 122.582 122.582 120.560 2.022 RESID 737 (A): HA 4.151 4.151 4.206 -0.055 RESID 737 (A): C 177.676 177.676 178.338 -0.662 RESID 737 (A): CA 52.726 52.726 54.062 -1.336 RESID 737 (A): CB 18.791 18.791 18.728 0.063 RESID 737 (A): H 7.809 7.809 8.007 -0.198 RESID 738 (K): N 118.494 118.494 117.025 1.469 RESID 738 (K): HA 4.159 4.159 4.304 -0.145 RESID 738 (K): C 176.523 176.523 176.376 0.147 RESID 738 (K): CA 56.468 56.468 56.843 -0.375 RESID 738 (K): CB 32.626 32.626 35.209 -2.583 RESID 738 (K): H 7.854 7.854 7.738 0.116 RESID 739 (W): N 120.538 120.538 121.492 -0.954 RESID 739 (W): HA 4.599 4.599 5.036 -0.437 RESID 739 (W): C 175.937 175.937 175.583 0.354 RESID 739 (W): CA 56.932 56.932 55.571 1.361 RESID 739 (W): CB 29.522 29.522 29.587 -0.065 RESID 739 (W): H 7.967 7.967 8.776 -0.809 RESID 740 (D): N 121.078 121.078 121.114 -0.036 RESID 740 (D): HA 4.153 4.153 4.301 -0.148 RESID 740 (D): C 176.659 176.659 177.321 -0.662 RESID 740 (D): CA 54.127 54.127 58.057 -3.930 RESID 740 (D): CB 41.026 41.026 40.241 0.785 RESID 740 (D): H 8.219 8.219 8.213 0.006 RESID 741 (T): N 113.655 113.655 113.217 0.438 RESID 741 (T): HA 4.221 4.221 4.319 -0.097 RESID 741 (T): C 174.807 174.807 174.657 0.150 RESID 741 (T): CA 62.439 62.439 63.592 -1.153 RESID 741 (T): CB 69.255 69.255 68.909 0.346 RESID 741 (T): H 7.946 7.946 8.186 -0.240 RESID 742 (A): N 124.530 124.530 122.639 1.891 RESID 742 (A): HA 4.193 4.193 4.453 -0.260 RESID 742 (A): C 177.516 177.516 179.155 -1.639 RESID 742 (A): CA 52.937 52.937 53.930 -0.993 RESID 742 (A): CB 18.974 18.974 19.243 -0.269 RESID 742 (A): H 8.116 8.116 7.715 0.401 RESID 743 (N): N 116.065 116.065 115.686 0.379 RESID 743 (N): HA 4.599 4.599 4.762 -0.163 RESID 743 (N): C 174.308 174.308 175.400 -1.092 RESID 743 (N): CA 52.868 52.868 54.747 -1.879 RESID 743 (N): CB 39.097 39.097 40.301 -1.204 RESID 743 (N): H 8.048 8.048 8.359 -0.311 RESID 744 (N): N 119.536 119.536 117.701 1.835 RESID 744 (N): HA 4.608 4.608 5.212 -0.604 RESID 744 (N): CA 50.940 50.940 50.623 0.317 RESID 744 (N): CB 38.799 38.799 40.322 -1.523 RESID 744 (N): H 8.031 8.031 7.867 0.164 RESID 745 (P): HA 4.372 4.372 4.467 -0.095 RESID 745 (P): C 177.161 177.161 176.041 1.120 RESID 745 (P): CA 63.583 63.583 63.558 0.025 RESID 745 (P): CB 31.941 31.941 32.343 -0.402 RESID 749 (E): N 121.102 121.102 120.381 0.721 RESID 749 (E): HA 4.206 4.206 4.262 -0.056 RESID 749 (E): C 176.842 176.842 177.941 -1.099 RESID 749 (E): CA 56.698 56.698 58.452 -1.754 RESID 749 (E): CB 29.905 29.905 29.811 0.094 RESID 749 (E): H 8.216 8.216 8.758 -0.542 RESID 750 (A): N 124.433 124.433 122.511 1.922 RESID 750 (A): HA 4.275 4.275 4.233 0.042 RESID 750 (A): C 178.080 178.080 179.184 -1.104 RESID 750 (A): CA 53.212 53.212 54.325 -1.113 RESID 750 (A): CB 19.060 19.060 18.024 1.036 RESID 750 (A): H 8.339 8.339 8.328 0.011 RESID 751 (T): N 111.881 111.881 113.711 -1.830 RESID 751 (T): HA 4.225 4.225 4.044 0.181 RESID 751 (T): C 175.174 175.174 176.024 -0.850 RESID 751 (T): CA 62.508 62.508 66.500 -3.992 RESID 751 (T): CB 69.600 69.600 68.187 1.413 RESID 751 (T): H 8.008 8.008 8.201 -0.193 RESID 752 (S): N 117.588 117.588 115.854 1.734 RESID 752 (S): HA 4.567 4.567 4.375 0.192 RESID 752 (S): C 174.988 174.988 175.827 -0.839 RESID 752 (S): CA 58.856 58.856 61.215 -2.359 RESID 752 (S): CB 63.705 63.705 63.100 0.605 RESID 752 (S): H 8.168 8.168 7.528 0.640 RESID 753 (T): N 116.798 116.798 114.919 1.879 RESID 753 (T): HA 4.126 4.126 4.057 0.069 RESID 753 (T): C 174.719 174.719 174.408 0.311 RESID 753 (T): CA 62.889 62.889 64.278 -1.389 RESID 753 (T): CB 69.276 69.276 69.048 0.228 RESID 753 (T): H 8.105 8.105 7.914 0.191 RESID 754 (F): N 120.288 120.288 118.474 1.814 RESID 754 (F): HA 4.567 4.567 4.905 -0.338 RESID 754 (F): C 175.953 175.953 175.624 0.329 RESID 754 (F): CA 58.289 58.289 56.421 1.868 RESID 754 (F): CB 39.212 39.212 40.260 -1.048 RESID 754 (F): H 8.213 8.213 7.540 0.673 RESID 755 (T): N 113.153 113.153 111.544 1.609 RESID 755 (T): HA 4.159 4.159 4.391 -0.232 RESID 755 (T): C 174.225 174.225 173.883 0.342 RESID 755 (T): CA 62.446 62.446 62.184 0.262 RESID 755 (T): CB 69.403 69.403 70.643 -1.240 RESID 755 (T): H 7.871 7.871 8.299 -0.428 RESID 756 (N): N 119.863 119.863 120.777 -0.914 RESID 756 (N): HA 4.599 4.599 4.969 -0.370 RESID 756 (N): C 175.231 175.231 173.718 1.513 RESID 756 (N): CA 53.625 53.625 53.027 0.598 RESID 756 (N): CB 38.852 38.852 40.006 -1.154 RESID 756 (N): H 8.213 8.213 8.193 0.020 RESID 757 (I): N 119.671 119.671 121.187 -1.516 RESID 757 (I): HA 4.133 4.133 4.288 -0.155 RESID 757 (I): C 175.709 175.709 176.180 -0.471 RESID 757 (I): CA 61.607 61.607 59.955 1.653 RESID 757 (I): CB 38.445 38.445 39.600 -1.155 RESID 757 (I): H 7.860 7.860 8.133 -0.273 RESID 758 (T): N 115.737 115.737 116.651 -0.914 RESID 758 (T): HA 4.276 4.276 4.058 0.218 RESID 758 (T): C 173.978 173.978 175.371 -1.393 RESID 758 (T): CA 61.620 61.620 64.264 -2.644 RESID 758 (T): CB 69.640 69.640 69.075 0.565 RESID 758 (T): H 7.929 7.929 8.350 -0.421 RESID 759 (Y): N 122.351 122.351 118.740 3.611 RESID 759 (Y): HA 4.567 4.567 4.692 -0.125 RESID 759 (Y): C 175.349 175.349 175.662 -0.313 RESID 759 (Y): CA 57.894 57.894 58.685 -0.791 RESID 759 (Y): CB 38.782 38.782 39.163 -0.381 RESID 759 (Y): H 8.048 8.048 7.594 0.454 RESID 760 (R): N 122.717 122.717 117.657 5.060 RESID 760 (R): HA 4.266 4.266 4.080 0.186 RESID 760 (R): C 176.141 176.141 174.857 1.284 RESID 760 (R): CA 55.718 55.718 57.641 -1.923 RESID 760 (R): CB 30.828 30.828 29.692 1.136 RESID 760 (R): H 8.111 8.111 8.334 -0.223 RESID 761 (G): N 109.046 109.046 103.075 5.971 RESID 761 (G): C 173.235 173.235 173.079 0.156 RESID 761 (G): CA 45.272 45.272 44.956 0.316 RESID 761 (G): H 7.786 7.786 8.115 -0.329 N HA C CA CB H RESID 718 (L): 3.941 -0.148 0.403 -0.411 0.749 -0.274 RESID 719 (I): -0.921 -0.228 -0.835 -0.520 -0.311 0.501 RESID 720 (T): -2.765 -0.014 -0.915 -1.293 0.679 0.046 RESID 721 (I): -1.445 0.283 -1.369 -2.486 0.588 0.184 RESID 722 (H): -0.078 0.382 ----- -2.125 -1.215 0.405 RESID 723 (D): -2.057 0.052 -1.783 -3.647 0.774 0.216 RESID 724 (R): 1.954 0.208 -0.357 -2.542 2.480 -0.079 RESID 725 (K): 3.676 -0.057 -0.222 -0.538 0.217 1.188 RESID 726 (E): 0.340 -0.089 -0.742 0.238 -0.388 1.046 RESID 727 (F): -1.119 -0.053 -0.674 -0.435 -0.280 -0.116 RESID 728 (A): 0.120 0.279 -0.687 -0.871 0.540 -0.555 RESID 729 (K): -0.821 -0.145 -0.851 -1.154 -1.457 0.068 RESID 730 (F): 1.014 0.109 -0.596 -1.208 -0.901 0.195 RESID 731 (E): 0.143 0.149 -0.692 -1.496 0.478 -0.072 RESID 732 (E): 0.772 0.121 -0.972 -0.856 0.028 -0.515 RESID 733 (E): 0.910 -0.009 -0.921 -0.449 0.307 0.524 RESID 734 (R): -0.686 -0.202 -0.348 1.215 2.050 0.422 RESID 735 (A): 0.568 -0.280 -0.259 -0.789 -0.332 -0.582 RESID 736 (R): -2.067 -0.180 -1.540 -1.662 0.404 -0.310 RESID 737 (A): 2.022 -0.055 -0.662 -1.336 0.063 -0.198 RESID 738 (K): 1.469 -0.145 0.147 -0.375 -2.583 0.116 RESID 739 (W): -0.954 -0.437 0.354 1.361 -0.065 -0.809 RESID 740 (D): -0.036 -0.148 -0.662 -3.930 0.785 0.006 RESID 741 (T): 0.438 -0.097 0.150 -1.153 0.346 -0.240 RESID 742 (A): 1.891 -0.260 -1.639 -0.993 -0.269 0.401 RESID 743 (N): 0.379 -0.163 -1.092 -1.879 -1.204 -0.311 RESID 744 (N): 1.835 -0.604 ----- 0.317 -1.523 0.164 RESID 745 (P): ----- -0.095 1.120 0.025 -0.402 ----- RESID 749 (E): 0.721 -0.056 -1.099 -1.754 0.094 -0.542 RESID 750 (A): 1.922 0.042 -1.104 -1.113 1.036 0.011 RESID 751 (T): -1.830 0.181 -0.850 -3.992 1.413 -0.193 RESID 752 (S): 1.734 0.192 -0.839 -2.359 0.605 0.640 RESID 753 (T): 1.879 0.069 0.311 -1.389 0.228 0.191 RESID 754 (F): 1.814 -0.338 0.329 1.868 -1.048 0.673 RESID 755 (T): 1.609 -0.232 0.342 0.262 -1.240 -0.428 RESID 756 (N): -0.914 -0.370 1.513 0.598 -1.154 0.020 RESID 757 (I): -1.516 -0.155 -0.471 1.653 -1.155 -0.273 RESID 758 (T): -0.914 0.218 -1.393 -2.644 0.565 -0.421 RESID 759 (Y): 3.611 -0.125 -0.313 -0.791 -0.381 0.454 RESID 760 (R): 5.060 0.186 1.284 -1.923 1.136 -0.223 RESID 761 (G): 5.971 ----- 0.156 0.316 ----- -0.329 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 41 Average Difference: -0.607 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 43 Average Difference: 0.061 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 40 Average Difference: 0.430 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 1.663 ppm Count: 42 Average Difference: 0.976 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 41 Average Difference: -0.006 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 41 Average Difference: -0.022 +/- 0.438 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 717 (L): N 119.998 119.998 122.826 -2.828 RESID 717 (L): HA 4.130 4.130 4.276 -0.146 RESID 717 (L): C 177.845 177.845 177.301 0.544 RESID 717 (L): CA 56.674 56.674 57.493 -0.819 RESID 717 (L): CB 41.924 41.924 41.313 0.611 RESID 717 (L): H 7.838 7.838 7.923 -0.085 RESID 718 (L): N 118.244 118.244 114.634 3.610 RESID 718 (L): HA 4.057 4.057 4.194 -0.137 RESID 718 (L): C 177.838 177.838 177.645 0.193 RESID 718 (L): CA 56.943 56.943 57.495 -0.552 RESID 718 (L): CB 41.806 41.806 41.348 0.458 RESID 718 (L): H 7.727 7.727 8.138 -0.411 RESID 719 (I): N 116.296 116.296 117.933 -1.637 RESID 719 (I): HA 3.911 3.911 4.246 -0.335 RESID 719 (I): C 176.887 176.887 177.961 -1.074 RESID 719 (I): CA 62.960 62.960 61.457 1.503 RESID 719 (I): CB 38.219 38.219 37.780 0.439 RESID 719 (I): H 7.738 7.738 7.468 0.270 RESID 720 (T): N 114.599 114.599 117.513 -2.914 RESID 720 (T): HA 4.161 4.161 4.142 0.019 RESID 720 (T): C 175.578 175.578 176.473 -0.895 RESID 720 (T): CA 64.390 64.390 65.955 -1.565 RESID 720 (T): CB 69.027 69.027 68.606 0.421 RESID 720 (T): H 7.803 7.803 8.023 -0.220 RESID 721 (I): N 119.767 119.767 120.936 -1.169 RESID 721 (I): HA 3.909 3.909 3.617 0.292 RESID 721 (I): C 176.119 176.119 177.267 -1.148 RESID 721 (I): CA 63.025 63.025 64.955 -1.930 RESID 721 (I): CB 38.134 38.134 37.718 0.416 RESID 721 (I): H 7.786 7.786 7.478 0.308 RESID 722 (H): N 118.437 118.437 117.672 0.765 RESID 722 (H): HA 4.615 4.615 4.372 0.243 RESID 722 (H): CA 57.344 57.344 58.896 -1.552 RESID 722 (H): CB 29.375 29.375 30.417 -1.042 RESID 722 (H): H 8.134 8.134 7.659 0.475 RESID 723 (D): N 118.080 118.080 117.516 0.564 RESID 723 (D): HA 4.594 4.594 4.798 -0.204 RESID 723 (D): C 176.711 176.711 176.806 -0.095 RESID 723 (D): CA 54.176 54.176 55.373 -1.197 RESID 723 (D): CB 41.480 41.480 41.227 0.253 RESID 723 (D): H 8.025 8.025 7.541 0.484 RESID 724 (R): N 120.693 120.693 119.284 1.409 RESID 724 (R): HA 4.204 4.204 4.171 0.033 RESID 724 (R): C 177.662 177.662 177.000 0.662 RESID 724 (R): CA 56.819 56.819 58.876 -2.057 RESID 724 (R): CB 32.703 32.703 29.722 2.981 RESID 724 (R): H 8.219 8.219 7.916 0.303 RESID 725 (K): N 121.792 121.792 119.868 1.924 RESID 725 (K): HA 4.140 4.140 4.131 0.009 RESID 725 (K): C 178.127 178.127 177.949 0.178 RESID 725 (K): CA 57.637 57.637 58.526 -0.889 RESID 725 (K): CB 32.190 32.190 31.473 0.717 RESID 725 (K): H 8.493 8.493 8.084 0.409 RESID 726 (E): N 119.285 119.285 119.592 -0.307 RESID 726 (E): HA 4.096 4.096 4.300 -0.204 RESID 726 (E): C 177.688 177.688 178.508 -0.820 RESID 726 (E): CA 58.406 58.406 58.775 -0.369 RESID 726 (E): CB 29.340 29.340 29.884 -0.544 RESID 726 (E): H 8.716 8.716 7.741 0.975 RESID 727 (F): N 118.784 118.784 119.568 -0.784 RESID 727 (F): HA 4.378 4.378 4.364 0.014 RESID 727 (F): C 176.358 176.358 176.836 -0.478 RESID 727 (F): CA 59.332 59.332 60.326 -0.994 RESID 727 (F): CB 39.160 39.160 39.355 -0.195 RESID 727 (F): H 7.906 7.906 8.806 -0.900 RESID 728 (A): N 122.197 122.197 121.844 0.353 RESID 728 (A): HA 4.158 4.158 3.883 0.275 RESID 728 (A): C 178.513 178.513 179.578 -1.065 RESID 728 (A): CA 54.083 54.083 54.985 -0.902 RESID 728 (A): CB 18.496 18.496 18.082 0.414 RESID 728 (A): H 7.951 7.951 7.789 0.162 RESID 729 (K): N 117.742 117.742 117.434 0.308 RESID 729 (K): HA 4.096 4.096 4.053 0.043 RESID 729 (K): C 177.562 177.562 178.983 -1.421 RESID 729 (K): CA 56.930 56.930 58.463 -1.533 RESID 729 (K): CB 30.515 30.515 32.065 -1.550 RESID 729 (K): H 7.814 7.814 7.765 0.049 RESID 730 (F): N 119.960 119.960 120.371 -0.411 RESID 730 (F): HA 4.379 4.379 4.268 0.111 RESID 730 (F): C 176.706 176.706 177.213 -0.507 RESID 730 (F): CA 59.753 59.753 61.219 -1.466 RESID 730 (F): CB 39.010 39.010 39.972 -0.962 RESID 730 (F): H 7.900 7.900 7.750 0.150 RESID 731 (E): N 119.516 119.516 118.324 1.192 RESID 731 (E): HA 4.065 4.065 3.981 0.084 RESID 731 (E): C 177.892 177.892 178.798 -0.906 RESID 731 (E): CA 57.825 57.825 59.264 -1.439 RESID 731 (E): CB 29.349 29.349 28.976 0.374 RESID 731 (E): H 8.174 8.174 8.558 -0.384 RESID 732 (E): N 120.577 120.577 119.709 0.868 RESID 732 (E): HA 4.050 4.050 3.997 0.053 RESID 732 (E): C 178.077 178.077 179.024 -0.947 RESID 732 (E): CA 58.307 58.307 59.206 -0.899 RESID 732 (E): CB 29.388 29.388 29.271 0.117 RESID 732 (E): H 8.145 8.145 8.595 -0.450 RESID 733 (E): N 119.573 119.573 119.286 0.287 RESID 733 (E): HA 4.056 4.056 3.962 0.094 RESID 733 (E): C 177.346 177.346 178.779 -1.433 RESID 733 (E): CA 58.298 58.298 59.330 -1.032 RESID 733 (E): CB 29.447 29.447 29.216 0.231 RESID 733 (E): H 8.152 8.152 7.566 0.586 RESID 734 (R): N 118.803 118.803 117.626 1.177 RESID 734 (R): HA 4.032 4.032 4.253 -0.221 RESID 734 (R): C 177.328 177.328 178.391 -1.063 RESID 734 (R): CA 58.397 58.397 57.328 1.069 RESID 734 (R): CB 32.170 32.170 29.752 2.418 RESID 734 (R): H 8.008 8.008 7.548 0.460 RESID 735 (A): N 121.734 121.734 122.039 -0.305 RESID 735 (A): HA 4.135 4.135 4.186 -0.051 RESID 735 (A): C 178.936 178.936 179.507 -0.571 RESID 735 (A): CA 53.546 53.546 54.942 -1.396 RESID 735 (A): CB 18.647 18.647 18.553 0.094 RESID 735 (A): H 7.877 7.877 8.591 -0.714 RESID 736 (R): N 118.070 118.070 119.066 -0.996 RESID 736 (R): HA 4.110 4.110 4.276 -0.166 RESID 736 (R): C 176.675 176.675 178.241 -1.566 RESID 736 (R): CA 56.737 56.737 58.481 -1.744 RESID 736 (R): CB 30.573 30.573 30.284 0.289 RESID 736 (R): H 7.854 7.854 8.646 -0.791 RESID 737 (A): N 122.582 122.582 120.571 2.011 RESID 737 (A): HA 4.151 4.151 4.181 -0.030 RESID 737 (A): C 177.676 177.676 178.026 -0.350 RESID 737 (A): CA 52.726 52.726 54.264 -1.538 RESID 737 (A): CB 18.791 18.791 18.626 0.165 RESID 737 (A): H 7.809 7.809 8.026 -0.217 RESID 738 (K): N 118.494 118.494 114.521 3.973 RESID 738 (K): HA 4.159 4.159 4.361 -0.202 RESID 738 (K): C 176.523 176.523 177.033 -0.510 RESID 738 (K): CA 56.468 56.468 56.543 -0.075 RESID 738 (K): CB 32.626 32.626 34.481 -1.855 RESID 738 (K): H 7.854 7.854 7.564 0.290 RESID 739 (W): N 120.538 120.538 121.912 -1.374 RESID 739 (W): HA 4.599 4.599 4.988 -0.389 RESID 739 (W): C 175.937 175.937 175.432 0.505 RESID 739 (W): CA 56.932 56.932 56.340 0.592 RESID 739 (W): CB 29.522 29.522 29.365 0.157 RESID 739 (W): H 7.967 7.967 8.632 -0.665 RESID 740 (D): N 121.078 121.078 122.914 -1.836 RESID 740 (D): HA 4.153 4.153 4.219 -0.066 RESID 740 (D): C 176.659 176.659 177.415 -0.756 RESID 740 (D): CA 54.127 54.127 58.862 -4.735 RESID 740 (D): CB 41.026 41.026 40.953 0.073 RESID 740 (D): H 8.219 8.219 8.142 0.077 RESID 741 (T): N 113.655 113.655 112.585 1.070 RESID 741 (T): HA 4.221 4.221 4.130 0.091 RESID 741 (T): C 174.807 174.807 174.849 -0.042 RESID 741 (T): CA 62.439 62.439 64.252 -1.813 RESID 741 (T): CB 69.255 69.255 68.804 0.451 RESID 741 (T): H 7.946 7.946 8.383 -0.437 RESID 742 (A): N 124.530 124.530 122.417 2.113 RESID 742 (A): HA 4.193 4.193 4.532 -0.339 RESID 742 (A): C 177.516 177.516 179.055 -1.539 RESID 742 (A): CA 52.937 52.937 53.779 -0.841 RESID 742 (A): CB 18.974 18.974 19.714 -0.740 RESID 742 (A): H 8.116 8.116 7.769 0.347 RESID 743 (N): N 116.065 116.065 115.542 0.523 RESID 743 (N): HA 4.599 4.599 4.770 -0.171 RESID 743 (N): C 174.308 174.308 175.503 -1.195 RESID 743 (N): CA 52.868 52.868 54.935 -2.067 RESID 743 (N): CB 39.097 39.097 40.463 -1.366 RESID 743 (N): H 8.048 8.048 8.425 -0.377 RESID 744 (N): N 119.536 119.536 118.007 1.529 RESID 744 (N): HA 4.608 4.608 5.141 -0.533 RESID 744 (N): CA 50.940 50.940 50.874 0.066 RESID 744 (N): CB 38.799 38.799 41.817 -3.018 RESID 744 (N): H 8.031 8.031 8.078 -0.047 RESID 745 (P): HA 4.372 4.372 4.496 -0.124 RESID 745 (P): C 177.161 177.161 176.255 0.906 RESID 745 (P): CA 63.583 63.583 64.305 -0.722 RESID 745 (P): CB 31.941 31.941 32.239 -0.298 RESID 749 (E): N 121.102 121.102 120.832 0.270 RESID 749 (E): HA 4.206 4.206 4.124 0.082 RESID 749 (E): C 176.842 176.842 178.525 -1.683 RESID 749 (E): CA 56.698 56.698 58.806 -2.108 RESID 749 (E): CB 29.905 29.905 29.826 0.079 RESID 749 (E): H 8.216 8.216 8.896 -0.680 RESID 750 (A): N 124.433 124.433 120.395 4.038 RESID 750 (A): HA 4.275 4.275 4.341 -0.066 RESID 750 (A): C 178.080 178.080 178.574 -0.494 RESID 750 (A): CA 53.212 53.212 54.432 -1.220 RESID 750 (A): CB 19.060 19.060 18.059 1.001 RESID 750 (A): H 8.339 8.339 8.391 -0.052 RESID 751 (T): N 111.881 111.881 114.027 -2.146 RESID 751 (T): HA 4.225 4.225 4.135 0.090 RESID 751 (T): C 175.174 175.174 176.306 -1.132 RESID 751 (T): CA 62.508 62.508 66.311 -3.803 RESID 751 (T): CB 69.600 69.600 68.326 1.274 RESID 751 (T): H 8.008 8.008 8.103 -0.095 RESID 752 (S): N 117.588 117.588 115.188 2.400 RESID 752 (S): HA 4.567 4.567 4.356 0.211 RESID 752 (S): C 174.988 174.988 175.980 -0.992 RESID 752 (S): CA 58.856 58.856 61.080 -2.224 RESID 752 (S): CB 63.705 63.705 63.276 0.429 RESID 752 (S): H 8.168 8.168 7.677 0.491 RESID 753 (T): N 116.798 116.798 113.728 3.070 RESID 753 (T): HA 4.126 4.126 4.179 -0.053 RESID 753 (T): C 174.719 174.719 174.132 0.587 RESID 753 (T): CA 62.889 62.889 63.209 -0.320 RESID 753 (T): CB 69.276 69.276 69.054 0.222 RESID 753 (T): H 8.105 8.105 7.534 0.571 RESID 754 (F): N 120.288 120.288 118.875 1.413 RESID 754 (F): HA 4.567 4.567 4.939 -0.372 RESID 754 (F): C 175.953 175.953 175.164 0.789 RESID 754 (F): CA 58.289 58.289 56.816 1.473 RESID 754 (F): CB 39.212 39.212 40.712 -1.500 RESID 754 (F): H 8.213 8.213 8.001 0.212 RESID 755 (T): N 113.153 113.153 111.791 1.362 RESID 755 (T): HA 4.159 4.159 4.377 -0.218 RESID 755 (T): C 174.225 174.225 173.805 0.420 RESID 755 (T): CA 62.446 62.446 62.320 0.126 RESID 755 (T): CB 69.403 69.403 70.244 -0.841 RESID 755 (T): H 7.871 7.871 8.312 -0.441 RESID 756 (N): N 119.863 119.863 119.209 0.654 RESID 756 (N): HA 4.599 4.599 4.847 -0.248 RESID 756 (N): C 175.231 175.231 173.894 1.337 RESID 756 (N): CA 53.625 53.625 52.956 0.669 RESID 756 (N): CB 38.852 38.852 38.862 -0.010 RESID 756 (N): H 8.213 8.213 8.136 0.077 RESID 757 (I): N 119.671 119.671 123.202 -3.531 RESID 757 (I): HA 4.133 4.133 4.432 -0.299 RESID 757 (I): C 175.709 175.709 176.660 -0.951 RESID 757 (I): CA 61.607 61.607 58.722 2.885 RESID 757 (I): CB 38.445 38.445 40.352 -1.907 RESID 757 (I): H 7.860 7.860 7.871 -0.011 RESID 758 (T): N 115.737 115.737 115.573 0.164 RESID 758 (T): HA 4.276 4.276 4.113 0.163 RESID 758 (T): C 173.978 173.978 175.939 -1.961 RESID 758 (T): CA 61.620 61.620 64.590 -2.970 RESID 758 (T): CB 69.640 69.640 68.797 0.842 RESID 758 (T): H 7.929 7.929 8.265 -0.336 RESID 759 (Y): N 122.351 122.351 120.086 2.265 RESID 759 (Y): HA 4.567 4.567 4.526 0.041 RESID 759 (Y): C 175.349 175.349 175.382 -0.033 RESID 759 (Y): CA 57.894 57.894 59.201 -1.307 RESID 759 (Y): CB 38.782 38.782 38.895 -0.113 RESID 759 (Y): H 8.048 8.048 7.699 0.349 RESID 760 (R): N 122.717 122.717 119.586 3.131 RESID 760 (R): HA 4.266 4.266 4.149 0.117 RESID 760 (R): C 176.141 176.141 175.677 0.464 RESID 760 (R): CA 55.718 55.718 56.613 -0.895 RESID 760 (R): CB 30.828 30.828 28.840 1.988 RESID 760 (R): H 8.111 8.111 8.258 -0.147 RESID 761 (G): N 109.046 109.046 107.240 1.806 RESID 761 (G): C 173.235 173.235 173.407 -0.172 RESID 761 (G): CA 45.272 45.272 44.849 0.423 RESID 761 (G): H 7.786 7.786 8.356 -0.570 N HA C CA CB H RESID 718 (L): 3.610 -0.137 0.193 -0.552 0.458 -0.411 RESID 719 (I): -1.637 -0.335 -1.074 1.503 0.439 0.270 RESID 720 (T): -2.914 0.019 -0.895 -1.565 0.421 -0.220 RESID 721 (I): -1.169 0.292 -1.148 -1.930 0.416 0.308 RESID 722 (H): 0.765 0.243 ----- -1.552 -1.042 0.475 RESID 723 (D): 0.564 -0.204 -0.095 -1.197 0.253 0.484 RESID 724 (R): 1.409 0.033 0.662 -2.057 2.981 0.303 RESID 725 (K): 1.924 0.009 0.178 -0.889 0.717 0.409 RESID 726 (E): -0.307 -0.204 -0.820 -0.369 -0.544 0.975 RESID 727 (F): -0.784 0.014 -0.478 -0.994 -0.195 -0.900 RESID 728 (A): 0.353 0.275 -1.065 -0.902 0.414 0.162 RESID 729 (K): 0.308 0.043 -1.421 -1.533 -1.550 0.049 RESID 730 (F): -0.411 0.111 -0.507 -1.466 -0.962 0.150 RESID 731 (E): 1.192 0.084 -0.906 -1.439 0.374 -0.384 RESID 732 (E): 0.868 0.053 -0.947 -0.899 0.117 -0.450 RESID 733 (E): 0.287 0.094 -1.433 -1.032 0.231 0.586 RESID 734 (R): 1.177 -0.221 -1.063 1.069 2.418 0.460 RESID 735 (A): -0.305 -0.051 -0.571 -1.396 0.094 -0.714 RESID 736 (R): -0.996 -0.166 -1.566 -1.744 0.289 -0.791 RESID 737 (A): 2.011 -0.030 -0.350 -1.538 0.165 -0.217 RESID 738 (K): 3.973 -0.202 -0.510 -0.075 -1.855 0.290 RESID 739 (W): -1.374 -0.389 0.505 0.592 0.157 -0.665 RESID 740 (D): -1.836 -0.066 -0.756 -4.735 0.073 0.077 RESID 741 (T): 1.070 0.091 -0.042 -1.813 0.451 -0.437 RESID 742 (A): 2.113 -0.339 -1.539 -0.841 -0.740 0.347 RESID 743 (N): 0.523 -0.171 -1.195 -2.067 -1.366 -0.377 RESID 744 (N): 1.529 -0.533 ----- 0.066 -3.018 -0.047 RESID 745 (P): ----- -0.124 0.906 -0.722 -0.298 ----- RESID 749 (E): 0.270 0.082 -1.683 -2.108 0.079 -0.680 RESID 750 (A): 4.038 -0.066 -0.494 -1.220 1.001 -0.052 RESID 751 (T): -2.146 0.090 -1.132 -3.803 1.274 -0.095 RESID 752 (S): 2.400 0.211 -0.992 -2.224 0.429 0.491 RESID 753 (T): 3.070 -0.053 0.587 -0.320 0.222 0.571 RESID 754 (F): 1.413 -0.372 0.789 1.473 -1.500 0.212 RESID 755 (T): 1.362 -0.218 0.420 0.126 -0.841 -0.441 RESID 756 (N): 0.654 -0.248 1.337 0.669 -0.010 0.077 RESID 757 (I): -3.531 -0.299 -0.951 2.885 -1.907 -0.011 RESID 758 (T): 0.164 0.163 -1.961 -2.970 0.842 -0.336 RESID 759 (Y): 2.265 0.041 -0.033 -1.307 -0.113 0.349 RESID 760 (R): 3.131 0.117 0.464 -0.895 1.988 -0.147 RESID 761 (G): 1.806 ----- -0.172 0.423 ----- -0.570 DATA CS_STAT_INFO N RMS: 1.915 ppm Count: 41 Average Difference: -0.586 +/- 1.846 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 43 Average Difference: 0.057 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 40 Average Difference: 0.480 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 42 Average Difference: 0.956 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 41 Average Difference: -0.024 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 41 Average Difference: 0.024 +/- 0.443 ppm