For BMRB entry 19502: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 122.280 -1.631 RESID 713 (V): HA 4.120 4.120 4.245 -0.125 RESID 713 (V): CA 63.009 63.009 60.571 2.438 RESID 713 (V): CB 32.747 32.747 34.826 -2.079 RESID 713 (V): H 8.051 8.051 8.456 -0.405 RESID 715 (K): HA 4.481 4.481 4.406 0.075 RESID 715 (K): CA 56.754 56.754 54.720 2.034 RESID 715 (K): CB 33.015 33.015 31.514 1.501 RESID 716 (I): N 121.593 121.593 123.843 -2.250 RESID 716 (I): HA 4.099 4.099 3.931 0.168 RESID 716 (I): CA 62.829 62.829 62.398 0.431 RESID 716 (I): CB 38.166 38.166 37.346 0.820 RESID 716 (I): H 8.406 8.406 7.951 0.455 RESID 717 (G): N 108.628 108.628 107.188 1.440 RESID 717 (G): CA 46.674 46.674 46.882 -0.208 RESID 717 (G): H 8.476 8.476 8.755 -0.279 RESID 718 (E): N 119.944 119.944 120.630 -0.686 RESID 718 (E): HA 4.277 4.277 4.230 0.047 RESID 718 (E): CA 58.187 58.187 57.954 0.233 RESID 718 (E): CB 30.037 30.037 29.617 0.420 RESID 718 (E): H 8.055 8.055 7.705 0.350 RESID 719 (L): N 118.538 118.538 120.072 -1.534 RESID 719 (L): HA 4.378 4.378 4.356 0.022 RESID 719 (L): CA 57.342 57.342 57.355 -0.013 RESID 719 (L): CB 42.040 42.040 40.943 1.097 RESID 719 (L): H 8.098 8.098 7.644 0.454 RESID 720 (V): N 117.613 117.613 118.343 -0.730 RESID 720 (V): HA 3.704 3.704 3.730 -0.026 RESID 720 (V): CA 65.619 65.619 65.965 -0.346 RESID 720 (V): CB 31.924 31.924 30.852 1.071 RESID 720 (V): H 7.838 7.838 7.639 0.199 RESID 721 (R): N 118.905 118.905 120.038 -1.133 RESID 721 (R): HA 4.179 4.179 3.967 0.212 RESID 721 (R): CA 58.420 58.420 59.412 -0.992 RESID 721 (R): CB 29.587 29.587 29.377 0.210 RESID 721 (R): H 7.614 7.614 7.459 0.155 RESID 722 (Y): N 117.574 117.574 118.941 -1.367 RESID 722 (Y): HA 4.349 4.349 4.362 -0.013 RESID 722 (Y): CA 60.065 60.065 61.246 -1.181 RESID 722 (Y): CB 38.831 38.831 38.332 0.499 RESID 722 (Y): H 7.885 7.885 7.523 0.362 RESID 723 (L): N 120.520 120.520 118.334 2.186 RESID 723 (L): HA 3.995 3.995 4.071 -0.076 RESID 723 (L): CA 57.555 57.555 56.976 0.579 RESID 723 (L): CB 42.038 42.038 41.849 0.189 RESID 723 (L): H 7.794 7.794 7.527 0.267 RESID 724 (N): N 115.161 115.161 115.027 0.134 RESID 724 (N): HA 4.612 4.612 4.721 -0.109 RESID 724 (N): CA 55.237 55.237 55.002 0.235 RESID 724 (N): CB 39.277 39.277 39.229 0.048 RESID 724 (N): H 8.892 8.892 7.764 1.128 RESID 725 (T): N 110.273 110.273 113.594 -3.321 RESID 725 (T): HA 4.527 4.527 4.420 0.107 RESID 725 (T): CA 62.903 62.903 63.644 -0.741 RESID 725 (T): CB 70.619 70.619 69.990 0.629 RESID 725 (T): H 7.874 7.874 7.288 0.586 RESID 726 (N): N 117.048 117.048 119.086 -2.038 RESID 726 (N): HA 5.139 5.139 5.122 0.017 RESID 726 (N): CA 51.838 51.838 50.460 1.378 RESID 726 (N): CB 37.907 37.907 39.896 -1.989 RESID 726 (N): H 8.613 8.613 8.062 0.551 RESID 727 (P): HA 4.064 4.064 4.370 -0.306 RESID 727 (P): CA 65.509 65.509 65.203 0.306 RESID 727 (P): CB 31.445 31.445 32.384 -0.939 RESID 728 (V): N 118.643 118.643 119.017 -0.374 RESID 728 (V): HA 3.400 3.400 3.691 -0.291 RESID 728 (V): CA 67.566 67.566 66.487 1.079 RESID 728 (V): CB 31.426 31.426 30.637 0.789 RESID 728 (V): H 8.182 8.182 7.607 0.575 RESID 729 (G): N 105.307 105.307 107.177 -1.870 RESID 729 (G): CA 47.650 47.650 46.719 0.930 RESID 729 (G): H 7.297 7.297 8.495 -1.198 RESID 730 (G): N 109.038 109.038 109.621 -0.583 RESID 730 (G): CA 46.692 46.692 45.938 0.754 RESID 730 (G): H 8.080 8.080 7.442 0.638 RESID 731 (L): N 123.822 123.822 123.633 0.189 RESID 731 (L): HA 4.036 4.036 4.071 -0.035 RESID 731 (L): CA 57.596 57.596 57.386 0.210 RESID 731 (L): CB 42.215 42.215 41.592 0.623 RESID 731 (L): H 8.287 8.287 8.194 0.093 RESID 732 (L): N 118.759 118.759 118.628 0.131 RESID 732 (L): HA 4.086 4.086 3.911 0.175 RESID 732 (L): CA 58.508 58.508 58.197 0.311 RESID 732 (L): CB 40.983 40.983 41.373 -0.390 RESID 732 (L): H 8.412 8.412 8.064 0.348 RESID 733 (E): N 121.155 121.155 120.211 0.944 RESID 733 (E): HA 4.273 4.273 3.964 0.309 RESID 733 (E): CA 59.073 59.073 59.138 -0.064 RESID 733 (E): CB 28.980 28.980 28.982 -0.002 RESID 733 (E): H 8.003 8.003 7.864 0.139 RESID 734 (Y): N 122.518 122.518 121.118 1.400 RESID 734 (Y): HA 4.181 4.181 3.967 0.214 RESID 734 (Y): CA 61.959 61.959 61.446 0.513 RESID 734 (Y): CB 37.844 37.844 38.263 -0.419 RESID 734 (Y): H 8.419 8.419 8.383 0.036 RESID 735 (A): N 122.353 122.353 120.952 1.401 RESID 735 (A): HA 3.812 3.812 3.811 0.001 RESID 735 (A): CA 56.172 56.172 54.954 1.218 RESID 735 (A): CB 18.833 18.833 18.602 0.231 RESID 735 (A): H 8.777 8.777 7.935 0.842 RESID 736 (R): N 118.852 118.852 118.304 0.548 RESID 736 (R): HA 4.173 4.173 4.031 0.142 RESID 736 (R): CA 59.523 59.523 58.808 0.715 RESID 736 (R): CB 30.156 30.156 29.740 0.416 RESID 736 (R): H 8.570 8.570 8.445 0.125 RESID 737 (S): N 115.125 115.125 112.835 2.290 RESID 737 (S): HA 4.149 4.149 4.357 -0.208 RESID 737 (S): CA 61.300 61.300 59.811 1.489 RESID 737 (S): CB 63.166 63.166 63.588 -0.422 RESID 737 (S): H 8.257 8.257 8.064 0.193 RESID 738 (H): N 117.591 117.591 118.162 -0.571 RESID 738 (H): HA 4.340 4.340 4.510 -0.170 RESID 738 (H): CA 57.008 57.008 55.347 1.661 RESID 738 (H): CB 30.530 30.530 30.417 0.113 RESID 738 (H): H 7.300 7.300 7.394 -0.094 RESID 739 (G): N 107.604 107.604 107.935 -0.331 RESID 739 (G): CA 46.131 46.131 45.377 0.755 RESID 739 (G): H 7.638 7.638 7.880 -0.242 RESID 740 (F): N 118.114 118.114 119.463 -1.349 RESID 740 (F): HA 5.187 5.187 4.685 0.502 RESID 740 (F): CA 54.403 54.403 55.772 -1.369 RESID 740 (F): CB 42.982 42.982 40.644 2.338 RESID 740 (F): H 8.138 8.138 7.677 0.461 RESID 741 (A): N 122.577 122.577 122.174 0.403 RESID 741 (A): HA 4.655 4.655 4.517 0.138 RESID 741 (A): CA 51.271 51.271 50.945 0.326 RESID 741 (A): CB 19.976 19.976 20.714 -0.738 RESID 741 (A): H 8.550 8.550 8.580 -0.030 RESID 742 (A): N 124.016 124.016 127.142 -3.126 RESID 742 (A): HA 4.906 4.906 4.565 0.341 RESID 742 (A): CA 51.029 51.029 50.997 0.032 RESID 742 (A): CB 20.360 20.360 19.425 0.935 RESID 742 (A): H 8.511 8.511 8.589 -0.078 RESID 743 (E): N 120.968 120.968 125.109 -4.141 RESID 743 (E): HA 4.550 4.550 4.621 -0.071 RESID 743 (E): CA 54.766 54.766 54.685 0.081 RESID 743 (E): CB 33.989 33.989 31.960 2.029 RESID 743 (E): H 8.628 8.628 8.354 0.274 RESID 744 (F): N 120.078 120.078 125.403 -5.325 RESID 744 (F): HA 4.815 4.815 4.784 0.031 RESID 744 (F): CA 57.171 57.171 57.951 -0.780 RESID 744 (F): CB 40.375 40.375 38.910 1.466 RESID 744 (F): H 8.792 8.792 9.063 -0.271 RESID 745 (K): N 124.937 124.937 124.468 0.469 RESID 745 (K): HA 4.593 4.593 4.780 -0.187 RESID 745 (K): CA 55.070 55.070 54.239 0.831 RESID 745 (K): CB 33.545 33.545 35.788 -2.243 RESID 745 (K): H 9.180 9.180 8.320 0.860 RESID 746 (L): N 129.002 129.002 124.486 4.516 RESID 746 (L): HA 3.924 3.924 3.968 -0.044 RESID 746 (L): CA 54.698 54.698 54.421 0.277 RESID 746 (L): CB 40.579 40.579 42.291 -1.712 RESID 746 (L): H 8.687 8.687 8.468 0.219 RESID 747 (V): N 131.114 131.114 127.326 3.788 RESID 747 (V): HA 3.745 3.745 3.985 -0.240 RESID 747 (V): CA 64.134 64.134 64.798 -0.664 RESID 747 (V): CB 32.971 32.971 32.557 0.414 RESID 747 (V): H 9.033 9.033 9.066 -0.033 RESID 748 (D): N 113.346 113.346 115.971 -2.625 RESID 748 (D): HA 4.784 4.784 4.839 -0.055 RESID 748 (D): CA 54.334 54.334 53.808 0.526 RESID 748 (D): CB 46.191 46.191 43.379 2.812 RESID 748 (D): H 7.426 7.426 7.546 -0.120 RESID 749 (Q): N 120.867 120.867 121.790 -0.923 RESID 749 (Q): HA 5.070 5.070 4.986 0.084 RESID 749 (Q): CA 54.603 54.603 54.733 -0.130 RESID 749 (Q): CB 31.923 31.923 30.050 1.873 RESID 749 (Q): H 7.647 7.647 8.441 -0.794 RESID 750 (S): N 119.661 119.661 118.700 0.961 RESID 750 (S): HA 4.791 4.791 4.688 0.103 RESID 750 (S): CA 57.575 57.575 57.644 -0.069 RESID 750 (S): CB 65.910 65.910 63.225 2.685 RESID 750 (S): H 8.891 8.891 8.139 0.752 RESID 751 (G): N 106.531 106.531 111.909 -5.378 RESID 751 (G): CA 44.214 44.214 44.552 -0.338 RESID 751 (G): H 8.183 8.183 8.082 0.101 RESID 752 (P): HA 4.848 4.848 4.635 0.213 RESID 752 (P): CA 61.538 61.538 61.167 0.371 RESID 752 (P): CB 30.898 30.898 30.891 0.007 RESID 753 (P): HA 4.226 4.226 4.244 -0.018 RESID 753 (P): CA 65.345 65.345 64.861 0.484 RESID 753 (P): CB 31.907 31.907 31.590 0.317 RESID 754 (H): N 109.780 109.780 112.623 -2.843 RESID 754 (H): HA 4.758 4.758 4.708 0.050 RESID 754 (H): CA 56.229 56.229 56.478 -0.249 RESID 754 (H): CB 30.494 30.494 30.307 0.187 RESID 754 (H): H 7.707 7.707 7.892 -0.185 RESID 755 (E): N 122.843 122.843 120.624 2.219 RESID 755 (E): HA 4.612 4.612 4.822 -0.210 RESID 755 (E): CA 54.649 54.649 53.287 1.362 RESID 755 (E): CB 30.813 30.813 30.613 0.201 RESID 755 (E): H 7.404 7.404 7.122 0.282 RESID 756 (P): HA 4.617 4.617 4.239 0.378 RESID 756 (P): CA 63.116 63.116 62.889 0.227 RESID 756 (P): CB 33.251 33.251 31.807 1.444 RESID 757 (K): N 119.032 119.032 124.595 -5.563 RESID 757 (K): HA 4.604 4.604 4.808 -0.204 RESID 757 (K): CA 55.644 55.644 54.992 0.652 RESID 757 (K): CB 35.196 35.196 33.825 1.371 RESID 757 (K): H 8.195 8.195 7.937 0.258 RESID 758 (F): N 120.288 120.288 126.050 -5.762 RESID 758 (F): HA 5.040 5.040 4.917 0.123 RESID 758 (F): CA 56.816 56.816 56.653 0.163 RESID 758 (F): CB 43.300 43.300 40.482 2.818 RESID 758 (F): H 8.844 8.844 8.929 -0.085 RESID 759 (V): N 121.385 121.385 124.951 -3.566 RESID 759 (V): HA 5.392 5.392 4.694 0.698 RESID 759 (V): CA 60.650 60.650 62.381 -1.731 RESID 759 (V): CB 33.238 33.238 31.360 1.878 RESID 759 (V): H 8.609 8.609 9.287 -0.678 RESID 760 (Y): N 126.374 126.374 129.050 -2.676 RESID 760 (Y): HA 5.797 5.797 5.276 0.521 RESID 760 (Y): CA 56.920 56.920 56.970 -0.050 RESID 760 (Y): CB 46.853 46.853 42.850 4.003 RESID 760 (Y): H 8.903 8.903 9.543 -0.640 RESID 761 (Q): N 115.228 115.228 122.499 -7.271 RESID 761 (Q): HA 4.824 4.824 5.792 -0.968 RESID 761 (Q): CA 55.526 55.526 53.651 1.875 RESID 761 (Q): CB 33.318 33.318 34.069 -0.751 RESID 761 (Q): H 9.016 9.016 8.670 0.346 RESID 762 (A): N 128.023 128.023 129.189 -1.166 RESID 762 (A): HA 5.181 5.181 4.660 0.521 RESID 762 (A): CA 50.875 50.875 50.395 0.480 RESID 762 (A): CB 20.151 20.151 19.715 0.436 RESID 762 (A): H 9.500 9.500 8.593 0.907 RESID 763 (K): N 122.022 122.022 127.423 -5.401 RESID 763 (K): HA 4.864 4.864 4.522 0.342 RESID 763 (K): CA 55.145 55.145 54.833 0.312 RESID 763 (K): CB 36.456 36.456 32.992 3.463 RESID 763 (K): H 8.347 8.347 8.789 -0.442 RESID 764 (V): N 123.980 123.980 128.251 -4.271 RESID 764 (V): HA 4.627 4.627 5.020 -0.393 RESID 764 (V): CA 60.966 60.966 60.378 0.588 RESID 764 (V): CB 34.820 34.820 30.268 4.552 RESID 764 (V): H 8.703 8.703 8.053 0.650 RESID 765 (G): N 119.292 119.292 118.100 1.192 RESID 765 (G): CA 46.623 46.623 46.410 0.214 RESID 765 (G): H 9.151 9.151 8.882 0.269 RESID 766 (G): CA 45.190 45.190 44.378 0.812 RESID 767 (R): N 119.571 119.571 120.391 -0.820 RESID 767 (R): HA 4.393 4.393 4.742 -0.349 RESID 767 (R): CA 55.349 55.349 54.671 0.678 RESID 767 (R): CB 32.319 32.319 32.924 -0.605 RESID 767 (R): H 7.595 7.595 7.575 0.020 RESID 768 (W): N 122.976 122.976 122.204 0.772 RESID 768 (W): HA 4.570 4.570 5.034 -0.464 RESID 768 (W): CA 56.466 56.466 56.077 0.389 RESID 768 (W): CB 30.218 30.218 30.121 0.097 RESID 768 (W): H 8.056 8.056 8.756 -0.700 RESID 769 (F): N 116.997 116.997 122.650 -5.653 RESID 769 (F): HA 4.750 4.750 4.828 -0.078 RESID 769 (F): CA 57.729 57.729 55.543 2.186 RESID 769 (F): CB 39.297 39.297 40.250 -0.953 RESID 769 (F): H 7.532 7.532 8.748 -1.216 RESID 770 (P): HA 4.724 4.724 4.735 -0.011 RESID 770 (P): CA 64.299 64.299 61.830 2.469 RESID 770 (P): CB 33.775 33.775 33.724 0.051 RESID 771 (A): N 125.979 125.979 122.446 3.533 RESID 771 (A): HA 5.234 5.234 5.409 -0.175 RESID 771 (A): CA 50.642 50.642 50.407 0.235 RESID 771 (A): CB 19.655 19.655 20.546 -0.891 RESID 771 (A): H 9.069 9.069 8.084 0.985 RESID 772 (V): N 113.901 113.901 119.359 -5.458 RESID 772 (V): HA 4.811 4.811 4.793 0.018 RESID 772 (V): CA 59.149 59.149 59.312 -0.163 RESID 772 (V): CB 35.246 35.246 35.327 -0.081 RESID 772 (V): H 9.024 9.024 9.386 -0.362 RESID 773 (C): N 119.222 119.222 120.283 -1.061 RESID 773 (C): HA 5.607 5.607 5.570 0.037 RESID 773 (C): CA 56.758 56.758 55.404 1.353 RESID 773 (C): CB 29.841 29.841 28.545 1.296 RESID 773 (C): H 8.597 8.597 8.439 0.158 RESID 774 (A): N 124.328 124.328 127.663 -3.335 RESID 774 (A): HA 4.803 4.803 4.520 0.283 RESID 774 (A): CA 51.231 51.231 50.508 0.723 RESID 774 (A): CB 24.125 24.125 21.584 2.541 RESID 774 (A): H 9.238 9.238 8.634 0.604 RESID 775 (H): HA 5.256 5.256 5.161 0.095 RESID 775 (H): CA 56.529 56.529 56.771 -0.242 RESID 775 (H): CB 30.133 30.133 30.973 -0.840 RESID 776 (S): N 110.366 110.366 111.008 -0.642 RESID 776 (S): HA 4.766 4.766 4.698 0.068 RESID 776 (S): CA 57.029 57.029 56.970 0.059 RESID 776 (S): H 7.550 7.550 7.630 -0.080 RESID 777 (K): HA 3.587 3.587 3.875 -0.288 RESID 777 (K): CA 60.436 60.436 59.270 1.166 RESID 777 (K): CB 32.204 32.204 32.134 0.070 RESID 778 (K): N 118.469 118.469 119.267 -0.798 RESID 778 (K): HA 3.764 3.764 3.860 -0.096 RESID 778 (K): CA 59.911 59.911 59.604 0.307 RESID 778 (K): CB 33.685 33.685 31.988 1.697 RESID 778 (K): H 8.151 8.151 8.189 -0.038 RESID 779 (Q): N 117.975 117.975 117.246 0.729 RESID 779 (Q): HA 4.013 4.013 3.961 0.052 RESID 779 (Q): CA 57.909 57.909 59.065 -1.156 RESID 779 (Q): CB 28.560 28.560 28.360 0.200 RESID 779 (Q): H 7.773 7.773 8.414 -0.641 RESID 780 (G): N 108.214 108.214 107.506 0.708 RESID 780 (G): CA 48.011 48.011 46.899 1.112 RESID 780 (G): H 8.273 8.273 8.021 0.252 RESID 781 (K): N 120.027 120.027 120.843 -0.816 RESID 781 (K): HA 3.089 3.089 3.666 -0.577 RESID 781 (K): CA 60.358 60.358 59.887 0.471 RESID 781 (K): CB 31.686 31.686 31.821 -0.135 RESID 781 (K): H 7.307 7.307 7.248 0.059 RESID 782 (Q): N 117.131 117.131 118.188 -1.057 RESID 782 (Q): HA 3.768 3.768 3.931 -0.163 RESID 782 (Q): CA 59.795 59.795 59.534 0.261 RESID 782 (Q): CB 28.553 28.553 28.338 0.215 RESID 782 (Q): H 7.227 7.227 7.550 -0.323 RESID 783 (E): N 117.958 117.958 119.578 -1.620 RESID 783 (E): HA 4.203 4.203 4.026 0.177 RESID 783 (E): CA 58.964 58.964 59.164 -0.200 RESID 783 (E): CB 28.959 28.959 29.095 -0.136 RESID 783 (E): H 8.896 8.896 8.679 0.217 RESID 784 (A): N 124.176 124.176 122.309 1.867 RESID 784 (A): HA 4.134 4.134 4.069 0.065 RESID 784 (A): CA 55.215 55.215 55.282 -0.067 RESID 784 (A): CB 17.597 17.597 18.464 -0.867 RESID 784 (A): H 8.532 8.532 8.104 0.428 RESID 785 (A): N 121.847 121.847 120.976 0.871 RESID 785 (A): HA 4.042 4.042 3.994 0.048 RESID 785 (A): CA 55.169 55.169 55.326 -0.157 RESID 785 (A): CB 18.393 18.393 18.207 0.186 RESID 785 (A): H 8.402 8.402 8.193 0.209 RESID 786 (D): N 120.625 120.625 119.806 0.819 RESID 786 (D): HA 4.152 4.152 4.245 -0.093 RESID 786 (D): CA 58.171 58.171 57.952 0.219 RESID 786 (D): CB 42.516 42.516 40.903 1.613 RESID 786 (D): H 8.524 8.524 8.386 0.138 RESID 787 (A): N 118.408 118.408 121.753 -3.345 RESID 787 (A): HA 3.976 3.976 4.089 -0.113 RESID 787 (A): CA 55.116 55.116 54.913 0.203 RESID 787 (A): CB 18.270 18.270 18.380 -0.110 RESID 787 (A): H 8.191 8.191 7.800 0.391 RESID 788 (A): N 118.510 118.510 121.895 -3.385 RESID 788 (A): HA 3.704 3.704 4.012 -0.308 RESID 788 (A): CA 54.893 54.893 55.047 -0.154 RESID 788 (A): CB 18.573 18.573 17.993 0.580 RESID 788 (A): H 7.533 7.533 8.035 -0.502 RESID 789 (L): N 117.413 117.413 118.241 -0.828 RESID 789 (L): HA 3.690 3.690 3.770 -0.080 RESID 789 (L): CA 58.180 58.180 57.993 0.187 RESID 789 (L): CB 42.104 42.104 41.318 0.786 RESID 789 (L): H 8.520 8.520 8.109 0.411 RESID 790 (R): N 116.360 116.360 119.217 -2.857 RESID 790 (R): HA 3.918 3.918 4.038 -0.120 RESID 790 (R): CA 60.803 60.803 59.441 1.362 RESID 790 (R): CB 29.761 29.761 29.916 -0.155 RESID 790 (R): H 8.293 8.293 7.675 0.618 RESID 791 (V): N 120.700 120.700 120.742 -0.042 RESID 791 (V): HA 3.912 3.912 3.709 0.203 RESID 791 (V): CA 66.484 66.484 66.185 0.299 RESID 791 (V): CB 31.736 31.736 31.118 0.618 RESID 791 (V): H 7.455 7.455 8.115 -0.660 RESID 792 (L): N 120.706 120.706 119.784 0.922 RESID 792 (L): HA 4.032 4.032 3.807 0.225 RESID 792 (L): CA 57.867 57.867 58.132 -0.265 RESID 792 (L): CB 42.247 42.247 41.067 1.180 RESID 792 (L): H 8.007 8.007 7.714 0.293 RESID 793 (I): N 118.876 118.876 118.334 0.542 RESID 793 (I): HA 3.729 3.729 3.635 0.094 RESID 793 (I): CA 65.001 65.001 65.486 -0.485 RESID 793 (I): CB 38.955 38.955 37.492 1.463 RESID 793 (I): H 8.778 8.778 8.719 0.059 RESID 794 (G): N 107.008 107.008 107.029 -0.021 RESID 794 (G): CA 46.633 46.633 46.990 -0.357 RESID 794 (G): H 7.810 7.810 8.145 -0.335 RESID 795 (E): N 119.866 119.866 119.457 0.409 RESID 795 (E): HA 4.356 4.356 4.075 0.281 RESID 795 (E): CA 57.704 57.704 58.757 -1.053 RESID 795 (E): CB 30.080 30.080 29.522 0.558 RESID 795 (E): H 7.978 7.978 8.104 -0.126 RESID 796 (N): N 118.365 118.365 116.455 1.910 RESID 796 (N): HA 4.782 4.782 4.721 0.061 RESID 796 (N): CA 54.582 54.582 54.728 -0.146 RESID 796 (N): CB 40.045 40.045 40.001 0.044 RESID 796 (N): H 8.053 8.053 7.487 0.566 RESID 797 (E): N 120.368 120.368 121.119 -0.751 RESID 797 (E): HA 4.336 4.336 4.280 0.056 RESID 797 (E): CA 57.624 57.624 58.056 -0.432 RESID 797 (E): CB 30.342 30.342 29.421 0.921 RESID 797 (E): H 8.225 8.225 7.962 0.264 RESID 798 (K): N 120.614 120.614 118.252 2.362 RESID 798 (K): H 8.088 8.088 8.627 -0.539 RESID 799 (A): N 124.642 124.642 122.048 2.594 RESID 799 (A): HA 4.441 4.441 4.414 0.027 RESID 799 (A): CA 52.692 52.692 51.805 0.887 RESID 799 (A): CB 19.617 19.617 19.706 -0.089 RESID 799 (A): H 8.138 8.138 7.662 0.476 RESID 800 (E): N 120.408 120.408 120.154 0.254 RESID 800 (E): HA 4.395 4.395 4.342 0.053 RESID 800 (E): CA 56.810 56.810 57.041 -0.231 RESID 800 (E): CB 30.604 30.604 29.432 1.172 RESID 800 (E): H 8.337 8.337 8.700 -0.363 N HA C CA CB H RESID 715 (K): ----- 0.075 ----- 2.034 1.501 ----- RESID 716 (I): -2.250 0.168 ----- 0.431 0.820 0.455 RESID 717 (G): 1.440 ----- ----- -0.208 ----- -0.279 RESID 718 (E): -0.686 0.047 ----- 0.233 0.420 0.350 RESID 719 (L): -1.534 0.022 ----- -0.013 1.097 0.454 RESID 720 (V): -0.730 -0.026 ----- -0.346 1.071 0.199 RESID 721 (R): -1.133 0.212 ----- -0.992 0.210 0.155 RESID 722 (Y): -1.367 -0.013 ----- -1.181 0.499 0.362 RESID 723 (L): 2.186 -0.076 ----- 0.579 0.189 0.267 RESID 724 (N): 0.134 -0.109 ----- 0.235 0.048 1.128 RESID 725 (T): -3.321 0.107 ----- -0.741 0.629 0.586 RESID 726 (N): -2.038 0.017 ----- 1.378 -1.989 0.551 RESID 727 (P): ----- -0.306 ----- 0.306 -0.939 ----- RESID 728 (V): -0.374 -0.291 ----- 1.079 0.789 0.575 RESID 729 (G): -1.870 ----- ----- 0.930 ----- -1.198 RESID 730 (G): -0.583 ----- ----- 0.754 ----- 0.638 RESID 731 (L): 0.189 -0.035 ----- 0.210 0.623 0.093 RESID 732 (L): 0.131 0.175 ----- 0.311 -0.390 0.348 RESID 733 (E): 0.944 0.309 ----- -0.064 -0.002 0.139 RESID 734 (Y): 1.400 0.214 ----- 0.513 -0.419 0.036 RESID 735 (A): 1.401 0.001 ----- 1.218 0.231 0.842 RESID 736 (R): 0.548 0.142 ----- 0.715 0.416 0.125 RESID 737 (S): 2.290 -0.208 ----- 1.489 -0.422 0.193 RESID 738 (H): -0.571 -0.170 ----- 1.661 0.113 -0.094 RESID 739 (G): -0.331 ----- ----- 0.755 ----- -0.242 RESID 740 (F): -1.349 0.502 ----- -1.369 2.338 0.461 RESID 741 (A): 0.403 0.138 ----- 0.326 -0.738 -0.030 RESID 742 (A): -3.126 0.341 ----- 0.032 0.935 -0.078 RESID 743 (E): -4.141 -0.071 ----- 0.081 2.029 0.274 RESID 744 (F): -5.325 0.031 ----- -0.780 1.466 -0.271 RESID 745 (K): 0.469 -0.187 ----- 0.831 -2.243 0.860 RESID 746 (L): 4.516 -0.044 ----- 0.277 -1.712 0.219 RESID 747 (V): 3.788 -0.240 ----- -0.664 0.414 -0.033 RESID 748 (D): -2.625 -0.055 ----- 0.526 2.812 -0.120 RESID 749 (Q): -0.923 0.084 ----- -0.130 1.873 -0.794 RESID 750 (S): 0.961 0.103 ----- -0.069 2.685 0.752 RESID 751 (G): -5.378 ----- ----- -0.338 ----- 0.101 RESID 752 (P): ----- 0.213 ----- 0.371 0.007 ----- RESID 753 (P): ----- -0.018 ----- 0.484 0.317 ----- RESID 754 (H): -2.843 0.050 ----- -0.249 0.187 -0.185 RESID 755 (E): 2.219 -0.210 ----- 1.362 0.201 0.282 RESID 756 (P): ----- 0.378 ----- 0.227 1.444 ----- RESID 757 (K): -5.563 -0.204 ----- 0.652 1.371 0.258 RESID 758 (F): -5.762 0.123 ----- 0.163 2.818 -0.085 RESID 759 (V): -3.566 0.698 ----- -1.731 1.878 -0.678 RESID 760 (Y): -2.676 0.521 ----- -0.050 4.003 -0.640 RESID 761 (Q): -7.271 -0.968 ----- 1.875 -0.751 0.346 RESID 762 (A): -1.166 0.521 ----- 0.480 0.436 0.907 RESID 763 (K): -5.401 0.342 ----- 0.312 3.463 -0.442 RESID 764 (V): -4.271 -0.393 ----- 0.588 4.552 0.650 RESID 765 (G): 1.192 ----- ----- 0.214 ----- 0.269 RESID 766 (G): ----- ----- ----- 0.812 ----- ----- RESID 767 (R): -0.820 -0.349 ----- 0.678 -0.605 0.020 RESID 768 (W): 0.772 -0.464 ----- 0.389 0.097 -0.700 RESID 769 (F): -5.653 -0.078 ----- 2.186 -0.953 -1.216 RESID 770 (P): ----- -0.011 ----- 2.469 0.051 ----- RESID 771 (A): 3.533 -0.175 ----- 0.235 -0.891 0.985 RESID 772 (V): -5.458 0.018 ----- -0.163 -0.081 -0.362 RESID 773 (C): -1.061 0.037 ----- 1.353 1.296 0.158 RESID 774 (A): -3.335 0.283 ----- 0.723 2.541 0.604 RESID 775 (H): ----- 0.095 ----- -0.242 -0.840 ----- RESID 776 (S): -0.642 0.068 ----- 0.059 ----- -0.080 RESID 777 (K): ----- -0.288 ----- 1.166 0.070 ----- RESID 778 (K): -0.798 -0.096 ----- 0.307 1.697 -0.038 RESID 779 (Q): 0.729 0.052 ----- -1.156 0.200 -0.641 RESID 780 (G): 0.708 ----- ----- 1.112 ----- 0.252 RESID 781 (K): -0.816 -0.577 ----- 0.471 -0.135 0.059 RESID 782 (Q): -1.057 -0.163 ----- 0.261 0.215 -0.323 RESID 783 (E): -1.620 0.177 ----- -0.200 -0.136 0.217 RESID 784 (A): 1.867 0.065 ----- -0.067 -0.867 0.428 RESID 785 (A): 0.871 0.048 ----- -0.157 0.186 0.209 RESID 786 (D): 0.819 -0.093 ----- 0.219 1.613 0.138 RESID 787 (A): -3.345 -0.113 ----- 0.203 -0.110 0.391 RESID 788 (A): -3.385 -0.308 ----- -0.154 0.580 -0.502 RESID 789 (L): -0.828 -0.080 ----- 0.187 0.786 0.411 RESID 790 (R): -2.857 -0.120 ----- 1.362 -0.155 0.618 RESID 791 (V): -0.042 0.203 ----- 0.299 0.618 -0.660 RESID 792 (L): 0.922 0.225 ----- -0.265 1.180 0.293 RESID 793 (I): 0.542 0.094 ----- -0.485 1.463 0.059 RESID 794 (G): -0.021 ----- ----- -0.357 ----- -0.335 RESID 795 (E): 0.409 0.281 ----- -1.053 0.558 -0.126 RESID 796 (N): 1.910 0.061 ----- -0.146 0.044 0.566 RESID 797 (E): -0.751 0.056 ----- -0.432 0.921 0.264 RESID 798 (K): 2.362 ----- ----- ----- ----- -0.539 RESID 799 (A): 2.594 0.027 ----- 0.887 -0.089 0.476 RESID 800 (E): 0.254 0.053 ----- -0.231 1.172 -0.363 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 78 Average Difference: 0.895 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: -0.006 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 86 Average Difference: -0.319 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 76 Average Difference: -0.561 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 78 Average Difference: -0.097 +/- 0.476 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 123.185 -2.536 RESID 713 (V): HA 4.120 4.120 4.286 -0.166 RESID 713 (V): CA 63.009 63.009 59.878 3.131 RESID 713 (V): CB 32.747 32.747 35.421 -2.674 RESID 713 (V): H 8.051 8.051 7.989 0.062 RESID 715 (K): HA 4.481 4.481 4.382 0.099 RESID 715 (K): CA 56.754 56.754 55.322 1.433 RESID 715 (K): CB 33.015 33.015 31.818 1.197 RESID 716 (I): N 121.593 121.593 124.956 -3.363 RESID 716 (I): HA 4.099 4.099 3.977 0.122 RESID 716 (I): CA 62.829 62.829 62.072 0.757 RESID 716 (I): CB 38.166 38.166 37.517 0.649 RESID 716 (I): H 8.406 8.406 7.795 0.611 RESID 717 (G): N 108.628 108.628 107.528 1.100 RESID 717 (G): CA 46.674 46.674 46.865 -0.191 RESID 717 (G): H 8.476 8.476 8.722 -0.246 RESID 718 (E): N 119.944 119.944 121.429 -1.485 RESID 718 (E): HA 4.277 4.277 4.213 0.064 RESID 718 (E): CA 58.187 58.187 58.207 -0.020 RESID 718 (E): CB 30.037 30.037 29.546 0.492 RESID 718 (E): H 8.055 8.055 7.536 0.519 RESID 719 (L): N 118.538 118.538 119.713 -1.175 RESID 719 (L): HA 4.378 4.378 4.320 0.058 RESID 719 (L): CA 57.342 57.342 57.448 -0.106 RESID 719 (L): CB 42.040 42.040 40.959 1.081 RESID 719 (L): H 8.098 8.098 7.491 0.607 RESID 720 (V): N 117.613 117.613 118.522 -0.909 RESID 720 (V): HA 3.704 3.704 3.689 0.015 RESID 720 (V): CA 65.619 65.619 66.607 -0.988 RESID 720 (V): CB 31.924 31.924 31.348 0.576 RESID 720 (V): H 7.838 7.838 7.611 0.227 RESID 721 (R): N 118.905 118.905 120.104 -1.199 RESID 721 (R): HA 4.179 4.179 3.935 0.244 RESID 721 (R): CA 58.420 58.420 59.425 -1.005 RESID 721 (R): CB 29.587 29.587 29.389 0.198 RESID 721 (R): H 7.614 7.614 7.425 0.189 RESID 722 (Y): N 117.574 117.574 118.126 -0.552 RESID 722 (Y): HA 4.349 4.349 4.358 -0.009 RESID 722 (Y): CA 60.065 60.065 61.102 -1.037 RESID 722 (Y): CB 38.831 38.831 38.362 0.469 RESID 722 (Y): H 7.885 7.885 7.495 0.390 RESID 723 (L): N 120.520 120.520 117.302 3.218 RESID 723 (L): HA 3.995 3.995 4.096 -0.101 RESID 723 (L): CA 57.555 57.555 56.849 0.706 RESID 723 (L): CB 42.038 42.038 41.772 0.266 RESID 723 (L): H 7.794 7.794 7.459 0.335 RESID 724 (N): N 115.161 115.161 115.043 0.118 RESID 724 (N): HA 4.612 4.612 4.777 -0.165 RESID 724 (N): CA 55.237 55.237 55.142 0.095 RESID 724 (N): CB 39.277 39.277 39.200 0.077 RESID 724 (N): H 8.892 8.892 7.767 1.125 RESID 725 (T): N 110.273 110.273 113.933 -3.660 RESID 725 (T): HA 4.527 4.527 4.338 0.189 RESID 725 (T): CA 62.903 62.903 63.475 -0.572 RESID 725 (T): CB 70.619 70.619 70.029 0.590 RESID 725 (T): H 7.874 7.874 7.689 0.185 RESID 726 (N): N 117.048 117.048 119.364 -2.316 RESID 726 (N): HA 5.139 5.139 5.193 -0.054 RESID 726 (N): CA 51.838 51.838 50.156 1.682 RESID 726 (N): CB 37.907 37.907 39.816 -1.909 RESID 726 (N): H 8.613 8.613 8.080 0.533 RESID 727 (P): HA 4.064 4.064 4.355 -0.291 RESID 727 (P): CA 65.509 65.509 65.233 0.276 RESID 727 (P): CB 31.445 31.445 32.534 -1.089 RESID 728 (V): N 118.643 118.643 118.852 -0.209 RESID 728 (V): HA 3.400 3.400 3.668 -0.268 RESID 728 (V): CA 67.566 67.566 66.425 1.141 RESID 728 (V): CB 31.426 31.426 31.008 0.418 RESID 728 (V): H 8.182 8.182 7.640 0.542 RESID 729 (G): N 105.307 105.307 107.177 -1.870 RESID 729 (G): CA 47.650 47.650 46.680 0.970 RESID 729 (G): H 7.297 7.297 8.440 -1.143 RESID 730 (G): N 109.038 109.038 109.781 -0.743 RESID 730 (G): CA 46.692 46.692 46.182 0.510 RESID 730 (G): H 8.080 8.080 7.562 0.518 RESID 731 (L): N 123.822 123.822 123.469 0.353 RESID 731 (L): HA 4.036 4.036 4.050 -0.014 RESID 731 (L): CA 57.596 57.596 57.380 0.216 RESID 731 (L): CB 42.215 42.215 41.544 0.671 RESID 731 (L): H 8.287 8.287 8.150 0.137 RESID 732 (L): N 118.759 118.759 118.821 -0.062 RESID 732 (L): HA 4.086 4.086 3.885 0.201 RESID 732 (L): CA 58.508 58.508 58.165 0.343 RESID 732 (L): CB 40.983 40.983 41.409 -0.426 RESID 732 (L): H 8.412 8.412 8.074 0.338 RESID 733 (E): N 121.155 121.155 119.791 1.364 RESID 733 (E): HA 4.273 4.273 3.962 0.311 RESID 733 (E): CA 59.073 59.073 59.041 0.032 RESID 733 (E): CB 28.980 28.980 29.144 -0.164 RESID 733 (E): H 8.003 8.003 8.086 -0.083 RESID 734 (Y): N 122.518 122.518 121.435 1.083 RESID 734 (Y): HA 4.181 4.181 4.011 0.170 RESID 734 (Y): CA 61.959 61.959 61.528 0.431 RESID 734 (Y): CB 37.844 37.844 38.256 -0.412 RESID 734 (Y): H 8.419 8.419 8.375 0.044 RESID 735 (A): N 122.353 122.353 121.279 1.074 RESID 735 (A): HA 3.812 3.812 3.821 -0.009 RESID 735 (A): CA 56.172 56.172 55.120 1.052 RESID 735 (A): CB 18.833 18.833 18.568 0.265 RESID 735 (A): H 8.777 8.777 8.083 0.694 RESID 736 (R): N 118.852 118.852 117.471 1.381 RESID 736 (R): HA 4.173 4.173 4.075 0.098 RESID 736 (R): CA 59.523 59.523 58.682 0.841 RESID 736 (R): CB 30.156 30.156 29.861 0.295 RESID 736 (R): H 8.570 8.570 8.275 0.295 RESID 737 (S): N 115.125 115.125 115.332 -0.207 RESID 737 (S): HA 4.149 4.149 4.312 -0.163 RESID 737 (S): CA 61.300 61.300 61.176 0.124 RESID 737 (S): CB 63.166 63.166 63.444 -0.278 RESID 737 (S): H 8.257 8.257 8.126 0.131 RESID 738 (H): N 117.591 117.591 116.776 0.815 RESID 738 (H): HA 4.340 4.340 4.342 -0.002 RESID 738 (H): CA 57.008 57.008 55.458 1.550 RESID 738 (H): CB 30.530 30.530 30.124 0.406 RESID 738 (H): H 7.300 7.300 7.701 -0.401 RESID 739 (G): N 107.604 107.604 107.687 -0.083 RESID 739 (G): CA 46.131 46.131 45.127 1.004 RESID 739 (G): H 7.638 7.638 7.669 -0.031 RESID 740 (F): N 118.114 118.114 119.965 -1.851 RESID 740 (F): HA 5.187 5.187 4.609 0.578 RESID 740 (F): CA 54.403 54.403 55.733 -1.330 RESID 740 (F): CB 42.982 42.982 40.026 2.956 RESID 740 (F): H 8.138 8.138 7.605 0.533 RESID 741 (A): N 122.577 122.577 123.260 -0.683 RESID 741 (A): HA 4.655 4.655 4.451 0.204 RESID 741 (A): CA 51.271 51.271 50.797 0.474 RESID 741 (A): CB 19.976 19.976 19.928 0.048 RESID 741 (A): H 8.550 8.550 8.529 0.021 RESID 742 (A): N 124.016 124.016 129.023 -5.007 RESID 742 (A): HA 4.906 4.906 4.531 0.375 RESID 742 (A): CA 51.029 51.029 51.451 -0.422 RESID 742 (A): CB 20.360 20.360 19.091 1.269 RESID 742 (A): H 8.511 8.511 8.686 -0.175 RESID 743 (E): N 120.968 120.968 124.475 -3.507 RESID 743 (E): HA 4.550 4.550 4.643 -0.093 RESID 743 (E): CA 54.766 54.766 54.746 0.020 RESID 743 (E): CB 33.989 33.989 32.914 1.075 RESID 743 (E): H 8.628 8.628 8.551 0.077 RESID 744 (F): N 120.078 120.078 123.781 -3.703 RESID 744 (F): HA 4.815 4.815 4.937 -0.122 RESID 744 (F): CA 57.171 57.171 57.501 -0.330 RESID 744 (F): CB 40.375 40.375 40.025 0.350 RESID 744 (F): H 8.792 8.792 8.943 -0.151 RESID 745 (K): N 124.937 124.937 125.053 -0.116 RESID 745 (K): HA 4.593 4.593 4.854 -0.261 RESID 745 (K): CA 55.070 55.070 54.469 0.601 RESID 745 (K): CB 33.545 33.545 35.606 -2.061 RESID 745 (K): H 9.180 9.180 8.301 0.879 RESID 746 (L): N 129.002 129.002 124.660 4.342 RESID 746 (L): HA 3.924 3.924 4.137 -0.213 RESID 746 (L): CA 54.698 54.698 54.175 0.523 RESID 746 (L): CB 40.579 40.579 41.209 -0.630 RESID 746 (L): H 8.687 8.687 8.479 0.208 RESID 747 (V): N 131.114 131.114 127.241 3.873 RESID 747 (V): HA 3.745 3.745 3.793 -0.048 RESID 747 (V): CA 64.134 64.134 64.516 -0.382 RESID 747 (V): CB 32.971 32.971 32.305 0.666 RESID 747 (V): H 9.033 9.033 8.840 0.193 RESID 748 (D): N 113.346 113.346 117.067 -3.721 RESID 748 (D): HA 4.784 4.784 4.722 0.062 RESID 748 (D): CA 54.334 54.334 53.742 0.592 RESID 748 (D): CB 46.191 46.191 43.753 2.438 RESID 748 (D): H 7.426 7.426 7.557 -0.131 RESID 749 (Q): N 120.867 120.867 123.606 -2.739 RESID 749 (Q): HA 5.070 5.070 5.122 -0.052 RESID 749 (Q): CA 54.603 54.603 54.851 -0.248 RESID 749 (Q): CB 31.923 31.923 30.244 1.679 RESID 749 (Q): H 7.647 7.647 8.643 -0.996 RESID 750 (S): N 119.661 119.661 121.149 -1.488 RESID 750 (S): HA 4.791 4.791 4.998 -0.207 RESID 750 (S): CA 57.575 57.575 57.221 0.354 RESID 750 (S): CB 65.910 65.910 64.823 1.087 RESID 750 (S): H 8.891 8.891 8.210 0.681 RESID 751 (G): N 106.531 106.531 108.480 -1.949 RESID 751 (G): CA 44.214 44.214 44.313 -0.099 RESID 751 (G): H 8.183 8.183 8.092 0.091 RESID 752 (P): HA 4.848 4.848 4.723 0.125 RESID 752 (P): CA 61.538 61.538 61.041 0.497 RESID 752 (P): CB 30.898 30.898 30.724 0.174 RESID 753 (P): HA 4.226 4.226 4.254 -0.028 RESID 753 (P): CA 65.345 65.345 64.743 0.602 RESID 753 (P): CB 31.907 31.907 31.537 0.370 RESID 754 (H): N 109.780 109.780 112.355 -2.575 RESID 754 (H): HA 4.758 4.758 4.786 -0.028 RESID 754 (H): CA 56.229 56.229 56.179 0.050 RESID 754 (H): CB 30.494 30.494 30.301 0.193 RESID 754 (H): H 7.707 7.707 7.764 -0.057 RESID 755 (E): N 122.843 122.843 120.531 2.312 RESID 755 (E): HA 4.612 4.612 4.856 -0.244 RESID 755 (E): CA 54.649 54.649 53.629 1.020 RESID 755 (E): CB 30.813 30.813 31.182 -0.369 RESID 755 (E): H 7.404 7.404 7.485 -0.081 RESID 756 (P): HA 4.617 4.617 4.500 0.117 RESID 756 (P): CA 63.116 63.116 62.166 0.951 RESID 756 (P): CB 33.251 33.251 31.543 1.708 RESID 757 (K): N 119.032 119.032 125.354 -6.322 RESID 757 (K): HA 4.604 4.604 4.618 -0.014 RESID 757 (K): CA 55.644 55.644 54.777 0.867 RESID 757 (K): CB 35.196 35.196 33.066 2.130 RESID 757 (K): H 8.195 8.195 8.877 -0.682 RESID 758 (F): N 120.288 120.288 127.789 -7.501 RESID 758 (F): HA 5.040 5.040 4.923 0.117 RESID 758 (F): CA 56.816 56.816 56.717 0.099 RESID 758 (F): CB 43.300 43.300 39.649 3.651 RESID 758 (F): H 8.844 8.844 9.437 -0.593 RESID 759 (V): N 121.385 121.385 124.648 -3.263 RESID 759 (V): HA 5.392 5.392 4.414 0.978 RESID 759 (V): CA 60.650 60.650 61.867 -1.217 RESID 759 (V): CB 33.238 33.238 30.531 2.707 RESID 759 (V): H 8.609 8.609 9.117 -0.508 RESID 760 (Y): N 126.374 126.374 128.370 -1.996 RESID 760 (Y): HA 5.797 5.797 5.163 0.634 RESID 760 (Y): CA 56.920 56.920 57.540 -0.620 RESID 760 (Y): CB 46.853 46.853 41.557 5.296 RESID 760 (Y): H 8.903 8.903 9.436 -0.533 RESID 761 (Q): N 115.228 115.228 122.626 -7.398 RESID 761 (Q): HA 4.824 4.824 5.783 -0.959 RESID 761 (Q): CA 55.526 55.526 53.782 1.744 RESID 761 (Q): CB 33.318 33.318 33.827 -0.509 RESID 761 (Q): H 9.016 9.016 8.569 0.447 RESID 762 (A): N 128.023 128.023 129.893 -1.870 RESID 762 (A): HA 5.181 5.181 4.472 0.709 RESID 762 (A): CA 50.875 50.875 50.861 0.014 RESID 762 (A): CB 20.151 20.151 19.623 0.528 RESID 762 (A): H 9.500 9.500 8.461 1.039 RESID 763 (K): N 122.022 122.022 127.099 -5.077 RESID 763 (K): HA 4.864 4.864 4.414 0.450 RESID 763 (K): CA 55.145 55.145 54.913 0.233 RESID 763 (K): CB 36.456 36.456 33.216 3.240 RESID 763 (K): H 8.347 8.347 8.820 -0.473 RESID 764 (V): N 123.980 123.980 127.595 -3.615 RESID 764 (V): HA 4.627 4.627 4.426 0.201 RESID 764 (V): CA 60.966 60.966 60.144 0.822 RESID 764 (V): CB 34.820 34.820 32.211 2.609 RESID 764 (V): H 8.703 8.703 8.672 0.031 RESID 765 (G): N 119.292 119.292 116.984 2.308 RESID 765 (G): CA 46.623 46.623 45.836 0.787 RESID 765 (G): H 9.151 9.151 8.556 0.595 RESID 766 (G): CA 45.190 45.190 44.689 0.501 RESID 767 (R): N 119.571 119.571 121.898 -2.327 RESID 767 (R): HA 4.393 4.393 4.608 -0.215 RESID 767 (R): CA 55.349 55.349 54.168 1.181 RESID 767 (R): CB 32.319 32.319 30.929 1.390 RESID 767 (R): H 7.595 7.595 7.423 0.172 RESID 768 (W): N 122.976 122.976 125.804 -2.828 RESID 768 (W): HA 4.570 4.570 5.100 -0.530 RESID 768 (W): CA 56.466 56.466 55.969 0.497 RESID 768 (W): CB 30.218 30.218 29.120 1.098 RESID 768 (W): H 8.056 8.056 8.908 -0.852 RESID 769 (F): N 116.997 116.997 122.667 -5.670 RESID 769 (F): HA 4.750 4.750 4.860 -0.110 RESID 769 (F): CA 57.729 57.729 55.187 2.542 RESID 769 (F): CB 39.297 39.297 40.470 -1.173 RESID 769 (F): H 7.532 7.532 8.614 -1.082 RESID 770 (P): HA 4.724 4.724 4.718 0.006 RESID 770 (P): CA 64.299 64.299 61.819 2.480 RESID 770 (P): CB 33.775 33.775 33.743 0.032 RESID 771 (A): N 125.979 125.979 122.782 3.197 RESID 771 (A): HA 5.234 5.234 5.159 0.075 RESID 771 (A): CA 50.642 50.642 50.576 0.066 RESID 771 (A): CB 19.655 19.655 19.124 0.531 RESID 771 (A): H 9.069 9.069 8.252 0.817 RESID 772 (V): N 113.901 113.901 118.494 -4.593 RESID 772 (V): HA 4.811 4.811 4.823 -0.012 RESID 772 (V): CA 59.149 59.149 60.076 -0.927 RESID 772 (V): CB 35.246 35.246 34.185 1.061 RESID 772 (V): H 9.024 9.024 9.118 -0.094 RESID 773 (C): N 119.222 119.222 124.076 -4.854 RESID 773 (C): HA 5.607 5.607 5.335 0.272 RESID 773 (C): CA 56.758 56.758 55.886 0.872 RESID 773 (C): CB 29.841 29.841 26.124 3.717 RESID 773 (C): H 8.597 8.597 8.850 -0.253 RESID 774 (A): N 124.328 124.328 127.642 -3.314 RESID 774 (A): HA 4.803 4.803 4.839 -0.036 RESID 774 (A): CA 51.231 51.231 51.037 0.194 RESID 774 (A): CB 24.125 24.125 21.677 2.448 RESID 774 (A): H 9.238 9.238 9.024 0.214 RESID 775 (H): HA 5.256 5.256 5.015 0.241 RESID 775 (H): CA 56.529 56.529 55.101 1.428 RESID 775 (H): CB 30.133 30.133 29.807 0.326 RESID 776 (S): N 110.366 110.366 113.354 -2.988 RESID 776 (S): HA 4.766 4.766 4.695 0.071 RESID 776 (S): CA 57.029 57.029 55.828 1.201 RESID 776 (S): H 7.550 7.550 7.660 -0.110 RESID 777 (K): HA 3.587 3.587 3.684 -0.097 RESID 777 (K): CA 60.436 60.436 59.307 1.129 RESID 777 (K): CB 32.204 32.204 31.918 0.286 RESID 778 (K): N 118.469 118.469 118.235 0.234 RESID 778 (K): HA 3.764 3.764 3.830 -0.066 RESID 778 (K): CA 59.911 59.911 58.778 1.133 RESID 778 (K): CB 33.685 33.685 31.750 1.935 RESID 778 (K): H 8.151 8.151 7.906 0.245 RESID 779 (Q): N 117.975 117.975 117.837 0.138 RESID 779 (Q): HA 4.013 4.013 3.991 0.022 RESID 779 (Q): CA 57.909 57.909 58.731 -0.822 RESID 779 (Q): CB 28.560 28.560 28.493 0.067 RESID 779 (Q): H 7.773 7.773 7.836 -0.063 RESID 780 (G): N 108.214 108.214 108.241 -0.027 RESID 780 (G): CA 48.011 48.011 47.177 0.834 RESID 780 (G): H 8.273 8.273 8.350 -0.077 RESID 781 (K): N 120.027 120.027 121.433 -1.406 RESID 781 (K): HA 3.089 3.089 3.518 -0.429 RESID 781 (K): CA 60.358 60.358 59.495 0.863 RESID 781 (K): CB 31.686 31.686 31.771 -0.085 RESID 781 (K): H 7.307 7.307 7.087 0.220 RESID 782 (Q): N 117.131 117.131 118.545 -1.414 RESID 782 (Q): HA 3.768 3.768 3.873 -0.105 RESID 782 (Q): CA 59.795 59.795 59.279 0.516 RESID 782 (Q): CB 28.553 28.553 28.632 -0.079 RESID 782 (Q): H 7.227 7.227 7.459 -0.232 RESID 783 (E): N 117.958 117.958 119.160 -1.202 RESID 783 (E): HA 4.203 4.203 4.063 0.140 RESID 783 (E): CA 58.964 58.964 58.944 0.020 RESID 783 (E): CB 28.959 28.959 29.038 -0.079 RESID 783 (E): H 8.896 8.896 8.810 0.085 RESID 784 (A): N 124.176 124.176 122.845 1.331 RESID 784 (A): HA 4.134 4.134 4.045 0.089 RESID 784 (A): CA 55.215 55.215 55.366 -0.151 RESID 784 (A): CB 17.597 17.597 18.385 -0.788 RESID 784 (A): H 8.532 8.532 7.836 0.696 RESID 785 (A): N 121.847 121.847 120.630 1.217 RESID 785 (A): HA 4.042 4.042 3.970 0.072 RESID 785 (A): CA 55.169 55.169 55.356 -0.187 RESID 785 (A): CB 18.393 18.393 18.192 0.201 RESID 785 (A): H 8.402 8.402 8.019 0.383 RESID 786 (D): N 120.625 120.625 119.859 0.766 RESID 786 (D): HA 4.152 4.152 4.257 -0.105 RESID 786 (D): CA 58.171 58.171 57.780 0.391 RESID 786 (D): CB 42.516 42.516 40.881 1.635 RESID 786 (D): H 8.524 8.524 8.358 0.166 RESID 787 (A): N 118.408 118.408 121.408 -3.000 RESID 787 (A): HA 3.976 3.976 4.152 -0.176 RESID 787 (A): CA 55.116 55.116 54.697 0.419 RESID 787 (A): CB 18.270 18.270 18.400 -0.130 RESID 787 (A): H 8.191 8.191 8.184 0.007 RESID 788 (A): N 118.510 118.510 122.015 -3.505 RESID 788 (A): HA 3.704 3.704 4.087 -0.383 RESID 788 (A): CA 54.893 54.893 54.926 -0.033 RESID 788 (A): CB 18.573 18.573 18.051 0.522 RESID 788 (A): H 7.533 7.533 8.043 -0.510 RESID 789 (L): N 117.413 117.413 118.036 -0.623 RESID 789 (L): HA 3.690 3.690 3.850 -0.160 RESID 789 (L): CA 58.180 58.180 57.673 0.507 RESID 789 (L): CB 42.104 42.104 41.154 0.950 RESID 789 (L): H 8.520 8.520 7.889 0.631 RESID 790 (R): N 116.360 116.360 119.379 -3.019 RESID 790 (R): HA 3.918 3.918 4.019 -0.101 RESID 790 (R): CA 60.803 60.803 58.626 2.177 RESID 790 (R): CB 29.761 29.761 28.991 0.770 RESID 790 (R): H 8.293 8.293 7.849 0.444 RESID 791 (V): N 120.700 120.700 120.016 0.684 RESID 791 (V): HA 3.912 3.912 3.684 0.228 RESID 791 (V): CA 66.484 66.484 66.561 -0.077 RESID 791 (V): CB 31.736 31.736 31.416 0.320 RESID 791 (V): H 7.455 7.455 7.624 -0.169 RESID 792 (L): N 120.706 120.706 118.946 1.760 RESID 792 (L): HA 4.032 4.032 3.816 0.216 RESID 792 (L): CA 57.867 57.867 57.909 -0.042 RESID 792 (L): CB 42.247 42.247 41.286 0.961 RESID 792 (L): H 8.007 8.007 7.485 0.522 RESID 793 (I): N 118.876 118.876 118.509 0.367 RESID 793 (I): HA 3.729 3.729 3.694 0.035 RESID 793 (I): CA 65.001 65.001 65.364 -0.363 RESID 793 (I): CB 38.955 38.955 37.560 1.395 RESID 793 (I): H 8.778 8.778 8.636 0.142 RESID 794 (G): N 107.008 107.008 107.713 -0.705 RESID 794 (G): CA 46.633 46.633 46.919 -0.285 RESID 794 (G): H 7.810 7.810 8.405 -0.595 RESID 795 (E): N 119.866 119.866 118.242 1.624 RESID 795 (E): HA 4.356 4.356 4.149 0.207 RESID 795 (E): CA 57.704 57.704 58.326 -0.622 RESID 795 (E): CB 30.080 30.080 29.904 0.176 RESID 795 (E): H 7.978 7.978 7.681 0.297 RESID 796 (N): N 118.365 118.365 116.338 2.027 RESID 796 (N): HA 4.782 4.782 4.785 -0.003 RESID 796 (N): CA 54.582 54.582 53.379 1.203 RESID 796 (N): CB 40.045 40.045 40.375 -0.330 RESID 796 (N): H 8.053 8.053 7.603 0.450 RESID 797 (E): N 120.368 120.368 123.522 -3.154 RESID 797 (E): HA 4.336 4.336 4.178 0.158 RESID 797 (E): CA 57.624 57.624 57.525 0.099 RESID 797 (E): CB 30.342 30.342 28.800 1.542 RESID 797 (E): H 8.225 8.225 8.241 -0.016 RESID 798 (K): N 120.614 120.614 121.016 -0.402 RESID 798 (K): H 8.088 8.088 8.486 -0.398 RESID 799 (A): N 124.642 124.642 121.261 3.381 RESID 799 (A): HA 4.441 4.441 4.586 -0.145 RESID 799 (A): CA 52.692 52.692 51.410 1.282 RESID 799 (A): CB 19.617 19.617 21.278 -1.661 RESID 799 (A): H 8.138 8.138 7.603 0.535 RESID 800 (E): N 120.408 120.408 121.798 -1.390 RESID 800 (E): HA 4.395 4.395 4.506 -0.111 RESID 800 (E): CA 56.810 56.810 55.834 0.977 RESID 800 (E): CB 30.604 30.604 28.803 1.801 RESID 800 (E): H 8.337 8.337 8.546 -0.209 N HA C CA CB H RESID 715 (K): ----- 0.099 ----- 1.433 1.197 ----- RESID 716 (I): -3.363 0.122 ----- 0.757 0.649 0.611 RESID 717 (G): 1.100 ----- ----- -0.191 ----- -0.246 RESID 718 (E): -1.485 0.064 ----- -0.020 0.492 0.519 RESID 719 (L): -1.175 0.058 ----- -0.106 1.081 0.607 RESID 720 (V): -0.909 0.015 ----- -0.988 0.576 0.227 RESID 721 (R): -1.199 0.244 ----- -1.005 0.198 0.189 RESID 722 (Y): -0.552 -0.009 ----- -1.037 0.469 0.390 RESID 723 (L): 3.218 -0.101 ----- 0.706 0.266 0.335 RESID 724 (N): 0.118 -0.165 ----- 0.095 0.077 1.125 RESID 725 (T): -3.660 0.189 ----- -0.572 0.590 0.185 RESID 726 (N): -2.316 -0.054 ----- 1.682 -1.909 0.533 RESID 727 (P): ----- -0.291 ----- 0.276 -1.089 ----- RESID 728 (V): -0.209 -0.268 ----- 1.141 0.418 0.542 RESID 729 (G): -1.870 ----- ----- 0.970 ----- -1.143 RESID 730 (G): -0.743 ----- ----- 0.510 ----- 0.518 RESID 731 (L): 0.353 -0.014 ----- 0.216 0.671 0.137 RESID 732 (L): -0.062 0.201 ----- 0.343 -0.426 0.338 RESID 733 (E): 1.364 0.311 ----- 0.032 -0.164 -0.083 RESID 734 (Y): 1.083 0.170 ----- 0.431 -0.412 0.044 RESID 735 (A): 1.074 -0.009 ----- 1.052 0.265 0.694 RESID 736 (R): 1.381 0.098 ----- 0.841 0.295 0.295 RESID 737 (S): -0.207 -0.163 ----- 0.124 -0.278 0.131 RESID 738 (H): 0.815 -0.002 ----- 1.550 0.406 -0.401 RESID 739 (G): -0.083 ----- ----- 1.004 ----- -0.031 RESID 740 (F): -1.851 0.578 ----- -1.330 2.956 0.533 RESID 741 (A): -0.683 0.204 ----- 0.474 0.048 0.021 RESID 742 (A): -5.007 0.375 ----- -0.422 1.269 -0.175 RESID 743 (E): -3.507 -0.093 ----- 0.020 1.075 0.077 RESID 744 (F): -3.703 -0.122 ----- -0.330 0.350 -0.151 RESID 745 (K): -0.116 -0.261 ----- 0.601 -2.061 0.879 RESID 746 (L): 4.342 -0.213 ----- 0.523 -0.630 0.208 RESID 747 (V): 3.873 -0.048 ----- -0.382 0.666 0.193 RESID 748 (D): -3.721 0.062 ----- 0.592 2.438 -0.131 RESID 749 (Q): -2.739 -0.052 ----- -0.248 1.679 -0.996 RESID 750 (S): -1.488 -0.207 ----- 0.354 1.087 0.681 RESID 751 (G): -1.949 ----- ----- -0.099 ----- 0.091 RESID 752 (P): ----- 0.125 ----- 0.497 0.174 ----- RESID 753 (P): ----- -0.028 ----- 0.602 0.370 ----- RESID 754 (H): -2.575 -0.028 ----- 0.050 0.193 -0.057 RESID 755 (E): 2.312 -0.244 ----- 1.020 -0.369 -0.081 RESID 756 (P): ----- 0.117 ----- 0.951 1.708 ----- RESID 757 (K): -6.322 -0.014 ----- 0.867 2.130 -0.682 RESID 758 (F): -7.501 0.117 ----- 0.099 3.651 -0.593 RESID 759 (V): -3.263 0.978 ----- -1.217 2.707 -0.508 RESID 760 (Y): -1.996 0.634 ----- -0.620 5.296 -0.533 RESID 761 (Q): -7.398 -0.959 ----- 1.744 -0.509 0.447 RESID 762 (A): -1.870 0.709 ----- 0.014 0.528 1.039 RESID 763 (K): -5.077 0.450 ----- 0.233 3.240 -0.473 RESID 764 (V): -3.615 0.201 ----- 0.822 2.609 0.031 RESID 765 (G): 2.308 ----- ----- 0.787 ----- 0.595 RESID 766 (G): ----- ----- ----- 0.501 ----- ----- RESID 767 (R): -2.327 -0.215 ----- 1.181 1.390 0.172 RESID 768 (W): -2.828 -0.530 ----- 0.497 1.098 -0.852 RESID 769 (F): -5.670 -0.110 ----- 2.542 -1.173 -1.082 RESID 770 (P): ----- 0.006 ----- 2.480 0.032 ----- RESID 771 (A): 3.197 0.075 ----- 0.066 0.531 0.817 RESID 772 (V): -4.593 -0.012 ----- -0.927 1.061 -0.094 RESID 773 (C): -4.854 0.272 ----- 0.872 3.717 -0.253 RESID 774 (A): -3.314 -0.036 ----- 0.194 2.448 0.214 RESID 775 (H): ----- 0.241 ----- 1.428 0.326 ----- RESID 776 (S): -2.988 0.071 ----- 1.201 ----- -0.110 RESID 777 (K): ----- -0.097 ----- 1.129 0.286 ----- RESID 778 (K): 0.234 -0.066 ----- 1.133 1.935 0.245 RESID 779 (Q): 0.138 0.022 ----- -0.822 0.067 -0.063 RESID 780 (G): -0.027 ----- ----- 0.834 ----- -0.077 RESID 781 (K): -1.406 -0.429 ----- 0.863 -0.085 0.220 RESID 782 (Q): -1.414 -0.105 ----- 0.516 -0.079 -0.232 RESID 783 (E): -1.202 0.140 ----- 0.020 -0.079 0.085 RESID 784 (A): 1.331 0.089 ----- -0.151 -0.788 0.696 RESID 785 (A): 1.217 0.072 ----- -0.187 0.201 0.383 RESID 786 (D): 0.766 -0.105 ----- 0.391 1.635 0.166 RESID 787 (A): -3.000 -0.176 ----- 0.419 -0.130 0.007 RESID 788 (A): -3.505 -0.383 ----- -0.033 0.522 -0.510 RESID 789 (L): -0.623 -0.160 ----- 0.507 0.950 0.631 RESID 790 (R): -3.019 -0.101 ----- 2.177 0.770 0.444 RESID 791 (V): 0.684 0.228 ----- -0.077 0.320 -0.169 RESID 792 (L): 1.760 0.216 ----- -0.042 0.961 0.522 RESID 793 (I): 0.367 0.035 ----- -0.363 1.395 0.142 RESID 794 (G): -0.705 ----- ----- -0.285 ----- -0.595 RESID 795 (E): 1.624 0.207 ----- -0.622 0.176 0.297 RESID 796 (N): 2.027 -0.003 ----- 1.203 -0.330 0.450 RESID 797 (E): -3.154 0.158 ----- 0.099 1.542 -0.016 RESID 798 (K): -0.402 ----- ----- ----- ----- -0.398 RESID 799 (A): 3.381 -0.145 ----- 1.282 -1.661 0.535 RESID 800 (E): -1.390 -0.111 ----- 0.977 1.801 -0.209 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 78 Average Difference: 1.168 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.039 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 86 Average Difference: -0.430 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 76 Average Difference: -0.660 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 78 Average Difference: -0.094 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 122.435 -1.786 RESID 713 (V): HA 4.120 4.120 3.884 0.236 RESID 713 (V): CA 63.009 63.009 63.755 -0.746 RESID 713 (V): CB 32.747 32.747 32.021 0.726 RESID 713 (V): H 8.051 8.051 8.245 -0.194 RESID 715 (K): HA 4.481 4.481 4.068 0.413 RESID 715 (K): CA 56.754 56.754 57.297 -0.543 RESID 715 (K): CB 33.015 33.015 31.314 1.701 RESID 716 (I): N 121.593 121.593 118.131 3.462 RESID 716 (I): HA 4.099 4.099 4.121 -0.022 RESID 716 (I): CA 62.829 62.829 63.029 -0.200 RESID 716 (I): CB 38.166 38.166 37.149 1.017 RESID 716 (I): H 8.406 8.406 8.243 0.163 RESID 717 (G): N 108.628 108.628 108.314 0.314 RESID 717 (G): CA 46.674 46.674 47.104 -0.430 RESID 717 (G): H 8.476 8.476 8.679 -0.203 RESID 718 (E): N 119.944 119.944 121.235 -1.291 RESID 718 (E): HA 4.277 4.277 4.173 0.104 RESID 718 (E): CA 58.187 58.187 58.491 -0.304 RESID 718 (E): CB 30.037 30.037 29.114 0.923 RESID 718 (E): H 8.055 8.055 7.719 0.336 RESID 719 (L): N 118.538 118.538 119.461 -0.923 RESID 719 (L): HA 4.378 4.378 4.378 -0.000 RESID 719 (L): CA 57.342 57.342 56.853 0.489 RESID 719 (L): CB 42.040 42.040 40.828 1.212 RESID 719 (L): H 8.098 8.098 7.784 0.314 RESID 720 (V): N 117.613 117.613 118.962 -1.349 RESID 720 (V): HA 3.704 3.704 3.650 0.054 RESID 720 (V): CA 65.619 65.619 66.673 -1.054 RESID 720 (V): CB 31.924 31.924 31.234 0.690 RESID 720 (V): H 7.838 7.838 7.590 0.248 RESID 721 (R): N 118.905 118.905 120.021 -1.116 RESID 721 (R): HA 4.179 4.179 3.965 0.214 RESID 721 (R): CA 58.420 58.420 59.221 -0.802 RESID 721 (R): CB 29.587 29.587 29.617 -0.031 RESID 721 (R): H 7.614 7.614 7.650 -0.036 RESID 722 (Y): N 117.574 117.574 117.295 0.279 RESID 722 (Y): HA 4.349 4.349 4.379 -0.030 RESID 722 (Y): CA 60.065 60.065 60.915 -0.850 RESID 722 (Y): CB 38.831 38.831 38.376 0.455 RESID 722 (Y): H 7.885 7.885 7.536 0.349 RESID 723 (L): N 120.520 120.520 117.569 2.951 RESID 723 (L): HA 3.995 3.995 4.097 -0.102 RESID 723 (L): CA 57.555 57.555 56.907 0.648 RESID 723 (L): CB 42.038 42.038 41.895 0.143 RESID 723 (L): H 7.794 7.794 7.594 0.200 RESID 724 (N): N 115.161 115.161 115.939 -0.778 RESID 724 (N): HA 4.612 4.612 4.668 -0.056 RESID 724 (N): CA 55.237 55.237 55.212 0.025 RESID 724 (N): CB 39.277 39.277 39.176 0.101 RESID 724 (N): H 8.892 8.892 7.724 1.168 RESID 725 (T): N 110.273 110.273 114.962 -4.689 RESID 725 (T): HA 4.527 4.527 4.290 0.237 RESID 725 (T): CA 62.903 62.903 64.685 -1.782 RESID 725 (T): CB 70.619 70.619 69.655 0.964 RESID 725 (T): H 7.874 7.874 7.762 0.112 RESID 726 (N): N 117.048 117.048 117.819 -0.771 RESID 726 (N): HA 5.139 5.139 5.080 0.059 RESID 726 (N): CA 51.838 51.838 50.751 1.087 RESID 726 (N): CB 37.907 37.907 39.901 -1.994 RESID 726 (N): H 8.613 8.613 7.924 0.689 RESID 727 (P): HA 4.064 4.064 4.362 -0.298 RESID 727 (P): CA 65.509 65.509 65.229 0.280 RESID 727 (P): CB 31.445 31.445 32.329 -0.884 RESID 728 (V): N 118.643 118.643 118.962 -0.319 RESID 728 (V): HA 3.400 3.400 3.695 -0.295 RESID 728 (V): CA 67.566 67.566 66.487 1.079 RESID 728 (V): CB 31.426 31.426 30.634 0.793 RESID 728 (V): H 8.182 8.182 7.760 0.422 RESID 729 (G): N 105.307 105.307 107.205 -1.898 RESID 729 (G): CA 47.650 47.650 46.689 0.961 RESID 729 (G): H 7.297 7.297 8.460 -1.163 RESID 730 (G): N 109.038 109.038 109.553 -0.515 RESID 730 (G): CA 46.692 46.692 45.899 0.793 RESID 730 (G): H 8.080 8.080 7.429 0.651 RESID 731 (L): N 123.822 123.822 123.585 0.237 RESID 731 (L): HA 4.036 4.036 4.039 -0.003 RESID 731 (L): CA 57.596 57.596 57.474 0.123 RESID 731 (L): CB 42.215 42.215 41.603 0.612 RESID 731 (L): H 8.287 8.287 8.343 -0.056 RESID 732 (L): N 118.759 118.759 118.158 0.601 RESID 732 (L): HA 4.086 4.086 3.949 0.137 RESID 732 (L): CA 58.508 58.508 57.981 0.527 RESID 732 (L): CB 40.983 40.983 41.383 -0.399 RESID 732 (L): H 8.412 8.412 8.020 0.392 RESID 733 (E): N 121.155 121.155 120.224 0.931 RESID 733 (E): HA 4.273 4.273 3.965 0.308 RESID 733 (E): CA 59.073 59.073 59.050 0.023 RESID 733 (E): CB 28.980 28.980 29.097 -0.117 RESID 733 (E): H 8.003 8.003 7.924 0.079 RESID 734 (Y): N 122.518 122.518 121.329 1.189 RESID 734 (Y): HA 4.181 4.181 4.011 0.170 RESID 734 (Y): CA 61.959 61.959 61.513 0.446 RESID 734 (Y): CB 37.844 37.844 38.220 -0.376 RESID 734 (Y): H 8.419 8.419 8.526 -0.107 RESID 735 (A): N 122.353 122.353 121.117 1.236 RESID 735 (A): HA 3.812 3.812 3.805 0.007 RESID 735 (A): CA 56.172 56.172 54.955 1.217 RESID 735 (A): CB 18.833 18.833 18.599 0.235 RESID 735 (A): H 8.777 8.777 7.814 0.963 RESID 736 (R): N 118.852 118.852 118.228 0.624 RESID 736 (R): HA 4.173 4.173 4.022 0.151 RESID 736 (R): CA 59.523 59.523 58.784 0.739 RESID 736 (R): CB 30.156 30.156 29.776 0.380 RESID 736 (R): H 8.570 8.570 8.451 0.119 RESID 737 (S): N 115.125 115.125 113.451 1.674 RESID 737 (S): HA 4.149 4.149 4.368 -0.219 RESID 737 (S): CA 61.300 61.300 60.255 1.045 RESID 737 (S): CB 63.166 63.166 63.470 -0.304 RESID 737 (S): H 8.257 8.257 8.264 -0.007 RESID 738 (H): N 117.591 117.591 116.518 1.073 RESID 738 (H): HA 4.340 4.340 4.512 -0.172 RESID 738 (H): CA 57.008 57.008 55.774 1.234 RESID 738 (H): CB 30.530 30.530 30.753 -0.223 RESID 738 (H): H 7.300 7.300 7.635 -0.335 RESID 739 (G): N 107.604 107.604 107.425 0.179 RESID 739 (G): CA 46.131 46.131 45.055 1.076 RESID 739 (G): H 7.638 7.638 7.933 -0.295 RESID 740 (F): N 118.114 118.114 120.358 -2.244 RESID 740 (F): HA 5.187 5.187 4.538 0.649 RESID 740 (F): CA 54.403 54.403 56.547 -2.144 RESID 740 (F): CB 42.982 42.982 40.330 2.652 RESID 740 (F): H 8.138 8.138 7.821 0.317 RESID 741 (A): N 122.577 122.577 123.135 -0.558 RESID 741 (A): HA 4.655 4.655 4.487 0.168 RESID 741 (A): CA 51.271 51.271 50.807 0.464 RESID 741 (A): CB 19.976 19.976 19.724 0.252 RESID 741 (A): H 8.550 8.550 8.561 -0.011 RESID 742 (A): N 124.016 124.016 129.133 -5.117 RESID 742 (A): HA 4.906 4.906 5.193 -0.287 RESID 742 (A): CA 51.029 51.029 50.782 0.247 RESID 742 (A): CB 20.360 20.360 20.051 0.309 RESID 742 (A): H 8.511 8.511 8.631 -0.120 RESID 743 (E): N 120.968 120.968 123.145 -2.177 RESID 743 (E): HA 4.550 4.550 4.747 -0.197 RESID 743 (E): CA 54.766 54.766 54.862 -0.097 RESID 743 (E): CB 33.989 33.989 32.800 1.189 RESID 743 (E): H 8.628 8.628 8.637 -0.009 RESID 744 (F): N 120.078 120.078 122.334 -2.256 RESID 744 (F): HA 4.815 4.815 5.282 -0.467 RESID 744 (F): CA 57.171 57.171 57.117 0.054 RESID 744 (F): CB 40.375 40.375 40.210 0.165 RESID 744 (F): H 8.792 8.792 8.861 -0.069 RESID 745 (K): N 124.937 124.937 124.493 0.444 RESID 745 (K): HA 4.593 4.593 4.809 -0.216 RESID 745 (K): CA 55.070 55.070 54.529 0.541 RESID 745 (K): CB 33.545 33.545 35.809 -2.264 RESID 745 (K): H 9.180 9.180 8.498 0.682 RESID 746 (L): N 129.002 129.002 124.522 4.480 RESID 746 (L): HA 3.924 3.924 3.946 -0.022 RESID 746 (L): CA 54.698 54.698 54.521 0.177 RESID 746 (L): CB 40.579 40.579 41.724 -1.145 RESID 746 (L): H 8.687 8.687 8.400 0.287 RESID 747 (V): N 131.114 131.114 128.225 2.889 RESID 747 (V): HA 3.745 3.745 3.932 -0.187 RESID 747 (V): CA 64.134 64.134 64.353 -0.219 RESID 747 (V): CB 32.971 32.971 32.492 0.479 RESID 747 (V): H 9.033 9.033 9.084 -0.051 RESID 748 (D): N 113.346 113.346 115.307 -1.961 RESID 748 (D): HA 4.784 4.784 4.874 -0.090 RESID 748 (D): CA 54.334 54.334 53.830 0.504 RESID 748 (D): CB 46.191 46.191 43.220 2.971 RESID 748 (D): H 7.426 7.426 7.629 -0.203 RESID 749 (Q): N 120.867 120.867 121.871 -1.004 RESID 749 (Q): HA 5.070 5.070 5.092 -0.022 RESID 749 (Q): CA 54.603 54.603 54.326 0.277 RESID 749 (Q): CB 31.923 31.923 30.927 0.996 RESID 749 (Q): H 7.647 7.647 8.475 -0.828 RESID 750 (S): N 119.661 119.661 119.717 -0.056 RESID 750 (S): HA 4.791 4.791 4.799 -0.008 RESID 750 (S): CA 57.575 57.575 57.716 -0.141 RESID 750 (S): CB 65.910 65.910 64.414 1.496 RESID 750 (S): H 8.891 8.891 8.724 0.167 RESID 751 (G): N 106.531 106.531 108.647 -2.116 RESID 751 (G): CA 44.214 44.214 44.500 -0.286 RESID 751 (G): H 8.183 8.183 8.107 0.076 RESID 752 (P): HA 4.848 4.848 4.701 0.147 RESID 752 (P): CA 61.538 61.538 61.298 0.240 RESID 752 (P): CB 30.898 30.898 30.532 0.366 RESID 753 (P): HA 4.226 4.226 4.216 0.010 RESID 753 (P): CA 65.345 65.345 64.915 0.430 RESID 753 (P): CB 31.907 31.907 31.467 0.440 RESID 754 (H): N 109.780 109.780 112.065 -2.285 RESID 754 (H): HA 4.758 4.758 4.716 0.042 RESID 754 (H): CA 56.229 56.229 56.243 -0.014 RESID 754 (H): CB 30.494 30.494 29.961 0.533 RESID 754 (H): H 7.707 7.707 7.901 -0.194 RESID 755 (E): N 122.843 122.843 120.420 2.423 RESID 755 (E): HA 4.612 4.612 4.916 -0.304 RESID 755 (E): CA 54.649 54.649 53.419 1.230 RESID 755 (E): CB 30.813 30.813 31.060 -0.247 RESID 755 (E): H 7.404 7.404 7.456 -0.052 RESID 756 (P): HA 4.617 4.617 4.330 0.287 RESID 756 (P): CA 63.116 63.116 62.672 0.444 RESID 756 (P): CB 33.251 33.251 30.440 2.811 RESID 757 (K): N 119.032 119.032 125.639 -6.607 RESID 757 (K): HA 4.604 4.604 4.678 -0.074 RESID 757 (K): CA 55.644 55.644 55.582 0.062 RESID 757 (K): CB 35.196 35.196 33.511 1.685 RESID 757 (K): H 8.195 8.195 7.983 0.212 RESID 758 (F): N 120.288 120.288 126.510 -6.222 RESID 758 (F): HA 5.040 5.040 5.000 0.040 RESID 758 (F): CA 56.816 56.816 56.973 -0.157 RESID 758 (F): CB 43.300 43.300 40.457 2.843 RESID 758 (F): H 8.844 8.844 9.521 -0.677 RESID 759 (V): N 121.385 121.385 125.222 -3.837 RESID 759 (V): HA 5.392 5.392 4.584 0.808 RESID 759 (V): CA 60.650 60.650 62.126 -1.476 RESID 759 (V): CB 33.238 33.238 31.026 2.212 RESID 759 (V): H 8.609 8.609 9.345 -0.736 RESID 760 (Y): N 126.374 126.374 128.891 -2.517 RESID 760 (Y): HA 5.797 5.797 5.222 0.575 RESID 760 (Y): CA 56.920 56.920 57.373 -0.453 RESID 760 (Y): CB 46.853 46.853 42.375 4.478 RESID 760 (Y): H 8.903 8.903 8.863 0.040 RESID 761 (Q): N 115.228 115.228 122.761 -7.533 RESID 761 (Q): HA 4.824 4.824 5.709 -0.885 RESID 761 (Q): CA 55.526 55.526 53.593 1.933 RESID 761 (Q): CB 33.318 33.318 34.008 -0.690 RESID 761 (Q): H 9.016 9.016 8.682 0.334 RESID 762 (A): N 128.023 128.023 128.908 -0.885 RESID 762 (A): HA 5.181 5.181 4.574 0.607 RESID 762 (A): CA 50.875 50.875 50.513 0.362 RESID 762 (A): CB 20.151 20.151 19.996 0.155 RESID 762 (A): H 9.500 9.500 8.824 0.676 RESID 763 (K): N 122.022 122.022 126.789 -4.767 RESID 763 (K): HA 4.864 4.864 4.789 0.075 RESID 763 (K): CA 55.145 55.145 54.544 0.601 RESID 763 (K): CB 36.456 36.456 34.057 2.399 RESID 763 (K): H 8.347 8.347 8.729 -0.382 RESID 764 (V): N 123.980 123.980 127.897 -3.917 RESID 764 (V): HA 4.627 4.627 4.519 0.108 RESID 764 (V): CA 60.966 60.966 60.493 0.473 RESID 764 (V): CB 34.820 34.820 31.034 3.786 RESID 764 (V): H 8.703 8.703 7.890 0.813 RESID 765 (G): N 119.292 119.292 118.083 1.209 RESID 765 (G): CA 46.623 46.623 46.396 0.227 RESID 765 (G): H 9.151 9.151 8.994 0.157 RESID 766 (G): CA 45.190 45.190 44.340 0.849 RESID 767 (R): N 119.571 119.571 120.281 -0.710 RESID 767 (R): HA 4.393 4.393 4.665 -0.272 RESID 767 (R): CA 55.349 55.349 54.760 0.589 RESID 767 (R): CB 32.319 32.319 32.694 -0.375 RESID 767 (R): H 7.595 7.595 7.439 0.156 RESID 768 (W): N 122.976 122.976 121.850 1.126 RESID 768 (W): HA 4.570 4.570 5.058 -0.488 RESID 768 (W): CA 56.466 56.466 56.081 0.385 RESID 768 (W): CB 30.218 30.218 30.286 -0.068 RESID 768 (W): H 8.056 8.056 8.683 -0.627 RESID 769 (F): N 116.997 116.997 122.779 -5.782 RESID 769 (F): HA 4.750 4.750 4.785 -0.035 RESID 769 (F): CA 57.729 57.729 55.825 1.904 RESID 769 (F): CB 39.297 39.297 40.129 -0.832 RESID 769 (F): H 7.532 7.532 8.832 -1.300 RESID 770 (P): HA 4.724 4.724 4.728 -0.004 RESID 770 (P): CA 64.299 64.299 61.822 2.477 RESID 770 (P): CB 33.775 33.775 33.768 0.007 RESID 771 (A): N 125.979 125.979 122.679 3.300 RESID 771 (A): HA 5.234 5.234 5.323 -0.089 RESID 771 (A): CA 50.642 50.642 50.381 0.261 RESID 771 (A): CB 19.655 19.655 19.752 -0.097 RESID 771 (A): H 9.069 9.069 8.210 0.859 RESID 772 (V): N 113.901 113.901 118.329 -4.428 RESID 772 (V): HA 4.811 4.811 4.682 0.129 RESID 772 (V): CA 59.149 59.149 59.353 -0.204 RESID 772 (V): CB 35.246 35.246 35.075 0.171 RESID 772 (V): H 9.024 9.024 9.349 -0.325 RESID 773 (C): N 119.222 119.222 117.695 1.527 RESID 773 (C): HA 5.607 5.607 5.734 -0.127 RESID 773 (C): CA 56.758 56.758 55.823 0.935 RESID 773 (C): CB 29.841 29.841 30.094 -0.253 RESID 773 (C): H 8.597 8.597 8.171 0.426 RESID 774 (A): N 124.328 124.328 127.801 -3.473 RESID 774 (A): HA 4.803 4.803 4.692 0.111 RESID 774 (A): CA 51.231 51.231 50.445 0.786 RESID 774 (A): CB 24.125 24.125 21.987 2.138 RESID 774 (A): H 9.238 9.238 8.515 0.723 RESID 775 (H): HA 5.256 5.256 4.968 0.288 RESID 775 (H): CA 56.529 56.529 55.474 1.055 RESID 775 (H): CB 30.133 30.133 29.620 0.512 RESID 776 (S): N 110.366 110.366 113.738 -3.372 RESID 776 (S): HA 4.766 4.766 4.748 0.018 RESID 776 (S): CA 57.029 57.029 56.260 0.769 RESID 776 (S): H 7.550 7.550 7.522 0.028 RESID 777 (K): HA 3.587 3.587 3.699 -0.112 RESID 777 (K): CA 60.436 60.436 59.229 1.207 RESID 777 (K): CB 32.204 32.204 31.957 0.247 RESID 778 (K): N 118.469 118.469 118.420 0.049 RESID 778 (K): HA 3.764 3.764 3.844 -0.080 RESID 778 (K): CA 59.911 59.911 59.170 0.741 RESID 778 (K): CB 33.685 33.685 32.182 1.503 RESID 778 (K): H 8.151 8.151 7.709 0.442 RESID 779 (Q): N 117.975 117.975 118.838 -0.863 RESID 779 (Q): HA 4.013 4.013 3.959 0.054 RESID 779 (Q): CA 57.909 57.909 58.627 -0.718 RESID 779 (Q): CB 28.560 28.560 28.601 -0.041 RESID 779 (Q): H 7.773 7.773 7.491 0.282 RESID 780 (G): N 108.214 108.214 107.647 0.567 RESID 780 (G): CA 48.011 48.011 47.085 0.926 RESID 780 (G): H 8.273 8.273 8.288 -0.015 RESID 781 (K): N 120.027 120.027 121.627 -1.600 RESID 781 (K): HA 3.089 3.089 3.603 -0.514 RESID 781 (K): CA 60.358 60.358 59.575 0.783 RESID 781 (K): CB 31.686 31.686 31.755 -0.069 RESID 781 (K): H 7.307 7.307 7.099 0.208 RESID 782 (Q): N 117.131 117.131 118.453 -1.322 RESID 782 (Q): HA 3.768 3.768 3.874 -0.106 RESID 782 (Q): CA 59.795 59.795 59.290 0.505 RESID 782 (Q): CB 28.553 28.553 28.569 -0.016 RESID 782 (Q): H 7.227 7.227 7.439 -0.212 RESID 783 (E): N 117.958 117.958 119.635 -1.677 RESID 783 (E): HA 4.203 4.203 3.974 0.229 RESID 783 (E): CA 58.964 58.964 59.352 -0.388 RESID 783 (E): CB 28.959 28.959 29.120 -0.161 RESID 783 (E): H 8.896 8.896 8.796 0.100 RESID 784 (A): N 124.176 124.176 122.305 1.871 RESID 784 (A): HA 4.134 4.134 4.037 0.097 RESID 784 (A): CA 55.215 55.215 55.339 -0.124 RESID 784 (A): CB 17.597 17.597 18.449 -0.852 RESID 784 (A): H 8.532 8.532 7.932 0.600 RESID 785 (A): N 121.847 121.847 120.931 0.916 RESID 785 (A): HA 4.042 4.042 4.030 0.012 RESID 785 (A): CA 55.169 55.169 55.264 -0.095 RESID 785 (A): CB 18.393 18.393 18.403 -0.010 RESID 785 (A): H 8.402 8.402 8.388 0.014 RESID 786 (D): N 120.625 120.625 120.030 0.595 RESID 786 (D): HA 4.152 4.152 4.211 -0.059 RESID 786 (D): CA 58.171 58.171 57.977 0.194 RESID 786 (D): CB 42.516 42.516 40.760 1.756 RESID 786 (D): H 8.524 8.524 8.524 -0.000 RESID 787 (A): N 118.408 118.408 121.381 -2.973 RESID 787 (A): HA 3.976 3.976 4.055 -0.079 RESID 787 (A): CA 55.116 55.116 55.060 0.056 RESID 787 (A): CB 18.270 18.270 18.277 -0.007 RESID 787 (A): H 8.191 8.191 7.914 0.277 RESID 788 (A): N 118.510 118.510 121.871 -3.361 RESID 788 (A): HA 3.704 3.704 3.938 -0.234 RESID 788 (A): CA 54.893 54.893 55.081 -0.188 RESID 788 (A): CB 18.573 18.573 17.946 0.627 RESID 788 (A): H 7.533 7.533 8.167 -0.634 RESID 789 (L): N 117.413 117.413 118.546 -1.133 RESID 789 (L): HA 3.690 3.690 3.738 -0.048 RESID 789 (L): CA 58.180 58.180 58.138 0.042 RESID 789 (L): CB 42.104 42.104 41.330 0.774 RESID 789 (L): H 8.520 8.520 8.181 0.339 RESID 790 (R): N 116.360 116.360 119.229 -2.869 RESID 790 (R): HA 3.918 3.918 3.999 -0.081 RESID 790 (R): CA 60.803 60.803 59.501 1.302 RESID 790 (R): CB 29.761 29.761 29.934 -0.173 RESID 790 (R): H 8.293 8.293 7.865 0.428 RESID 791 (V): N 120.700 120.700 120.530 0.170 RESID 791 (V): HA 3.912 3.912 3.722 0.190 RESID 791 (V): CA 66.484 66.484 66.097 0.387 RESID 791 (V): CB 31.736 31.736 31.168 0.568 RESID 791 (V): H 7.455 7.455 8.257 -0.802 RESID 792 (L): N 120.706 120.706 120.140 0.566 RESID 792 (L): HA 4.032 4.032 3.806 0.226 RESID 792 (L): CA 57.867 57.867 58.293 -0.426 RESID 792 (L): CB 42.247 42.247 40.944 1.303 RESID 792 (L): H 8.007 8.007 8.205 -0.198 RESID 793 (I): N 118.876 118.876 118.752 0.124 RESID 793 (I): HA 3.729 3.729 3.628 0.101 RESID 793 (I): CA 65.001 65.001 65.554 -0.553 RESID 793 (I): CB 38.955 38.955 37.488 1.467 RESID 793 (I): H 8.778 8.778 8.778 0.000 RESID 794 (G): N 107.008 107.008 107.244 -0.236 RESID 794 (G): CA 46.633 46.633 47.169 -0.535 RESID 794 (G): H 7.810 7.810 8.075 -0.265 RESID 795 (E): N 119.866 119.866 121.654 -1.788 RESID 795 (E): HA 4.356 4.356 3.994 0.362 RESID 795 (E): CA 57.704 57.704 59.677 -1.973 RESID 795 (E): CB 30.080 30.080 29.316 0.764 RESID 795 (E): H 7.978 7.978 8.570 -0.592 RESID 796 (N): N 118.365 118.365 117.884 0.481 RESID 796 (N): HA 4.782 4.782 4.530 0.252 RESID 796 (N): CA 54.582 54.582 55.775 -1.193 RESID 796 (N): CB 40.045 40.045 38.950 1.095 RESID 796 (N): H 8.053 8.053 8.406 -0.353 RESID 797 (E): N 120.368 120.368 121.316 -0.948 RESID 797 (E): HA 4.336 4.336 4.209 0.127 RESID 797 (E): CA 57.624 57.624 58.691 -1.067 RESID 797 (E): CB 30.342 30.342 29.645 0.697 RESID 797 (E): H 8.225 8.225 8.050 0.175 RESID 798 (K): N 120.614 120.614 118.831 1.783 RESID 798 (K): H 8.088 8.088 7.998 0.090 RESID 799 (A): N 124.642 124.642 120.913 3.729 RESID 799 (A): HA 4.441 4.441 4.199 0.242 RESID 799 (A): CA 52.692 52.692 53.115 -0.423 RESID 799 (A): CB 19.617 19.617 19.308 0.309 RESID 799 (A): H 8.138 8.138 7.932 0.206 RESID 800 (E): N 120.408 120.408 116.881 3.527 RESID 800 (E): HA 4.395 4.395 4.050 0.345 RESID 800 (E): CA 56.810 56.810 57.441 -0.631 RESID 800 (E): CB 30.604 30.604 28.184 2.420 RESID 800 (E): H 8.337 8.337 8.314 0.023 N HA C CA CB H RESID 715 (K): ----- 0.413 ----- -0.543 1.701 ----- RESID 716 (I): 3.462 -0.022 ----- -0.200 1.017 0.163 RESID 717 (G): 0.314 ----- ----- -0.430 ----- -0.203 RESID 718 (E): -1.291 0.104 ----- -0.304 0.923 0.336 RESID 719 (L): -0.923 -0.000 ----- 0.489 1.212 0.314 RESID 720 (V): -1.349 0.054 ----- -1.054 0.690 0.248 RESID 721 (R): -1.116 0.214 ----- -0.802 -0.031 -0.036 RESID 722 (Y): 0.279 -0.030 ----- -0.850 0.455 0.349 RESID 723 (L): 2.951 -0.102 ----- 0.648 0.143 0.200 RESID 724 (N): -0.778 -0.056 ----- 0.025 0.101 1.168 RESID 725 (T): -4.689 0.237 ----- -1.782 0.964 0.112 RESID 726 (N): -0.771 0.059 ----- 1.087 -1.994 0.689 RESID 727 (P): ----- -0.298 ----- 0.280 -0.884 ----- RESID 728 (V): -0.319 -0.295 ----- 1.079 0.793 0.422 RESID 729 (G): -1.898 ----- ----- 0.961 ----- -1.163 RESID 730 (G): -0.515 ----- ----- 0.793 ----- 0.651 RESID 731 (L): 0.237 -0.003 ----- 0.123 0.612 -0.056 RESID 732 (L): 0.601 0.137 ----- 0.527 -0.399 0.392 RESID 733 (E): 0.931 0.308 ----- 0.023 -0.117 0.079 RESID 734 (Y): 1.189 0.170 ----- 0.446 -0.376 -0.107 RESID 735 (A): 1.236 0.007 ----- 1.217 0.235 0.963 RESID 736 (R): 0.624 0.151 ----- 0.739 0.380 0.119 RESID 737 (S): 1.674 -0.219 ----- 1.045 -0.304 -0.007 RESID 738 (H): 1.073 -0.172 ----- 1.234 -0.223 -0.335 RESID 739 (G): 0.179 ----- ----- 1.076 ----- -0.295 RESID 740 (F): -2.244 0.649 ----- -2.144 2.652 0.317 RESID 741 (A): -0.558 0.168 ----- 0.464 0.252 -0.011 RESID 742 (A): -5.117 -0.287 ----- 0.247 0.309 -0.120 RESID 743 (E): -2.177 -0.197 ----- -0.097 1.189 -0.009 RESID 744 (F): -2.256 -0.467 ----- 0.054 0.165 -0.069 RESID 745 (K): 0.444 -0.216 ----- 0.541 -2.264 0.682 RESID 746 (L): 4.480 -0.022 ----- 0.177 -1.145 0.287 RESID 747 (V): 2.889 -0.187 ----- -0.219 0.479 -0.051 RESID 748 (D): -1.961 -0.090 ----- 0.504 2.971 -0.203 RESID 749 (Q): -1.004 -0.022 ----- 0.277 0.996 -0.828 RESID 750 (S): -0.056 -0.008 ----- -0.141 1.496 0.167 RESID 751 (G): -2.116 ----- ----- -0.286 ----- 0.076 RESID 752 (P): ----- 0.147 ----- 0.240 0.366 ----- RESID 753 (P): ----- 0.010 ----- 0.430 0.440 ----- RESID 754 (H): -2.285 0.042 ----- -0.014 0.533 -0.194 RESID 755 (E): 2.423 -0.304 ----- 1.230 -0.247 -0.052 RESID 756 (P): ----- 0.287 ----- 0.444 2.811 ----- RESID 757 (K): -6.607 -0.074 ----- 0.062 1.685 0.212 RESID 758 (F): -6.222 0.040 ----- -0.157 2.843 -0.677 RESID 759 (V): -3.837 0.808 ----- -1.476 2.212 -0.736 RESID 760 (Y): -2.517 0.575 ----- -0.453 4.478 0.040 RESID 761 (Q): -7.533 -0.885 ----- 1.933 -0.690 0.334 RESID 762 (A): -0.885 0.607 ----- 0.362 0.155 0.676 RESID 763 (K): -4.767 0.075 ----- 0.601 2.399 -0.382 RESID 764 (V): -3.917 0.108 ----- 0.473 3.786 0.813 RESID 765 (G): 1.209 ----- ----- 0.227 ----- 0.157 RESID 766 (G): ----- ----- ----- 0.849 ----- ----- RESID 767 (R): -0.710 -0.272 ----- 0.589 -0.375 0.156 RESID 768 (W): 1.126 -0.488 ----- 0.385 -0.068 -0.627 RESID 769 (F): -5.782 -0.035 ----- 1.904 -0.832 -1.300 RESID 770 (P): ----- -0.004 ----- 2.477 0.007 ----- RESID 771 (A): 3.300 -0.089 ----- 0.261 -0.097 0.859 RESID 772 (V): -4.428 0.129 ----- -0.204 0.171 -0.325 RESID 773 (C): 1.527 -0.127 ----- 0.935 -0.253 0.426 RESID 774 (A): -3.473 0.111 ----- 0.786 2.138 0.723 RESID 775 (H): ----- 0.288 ----- 1.055 0.512 ----- RESID 776 (S): -3.372 0.018 ----- 0.769 ----- 0.028 RESID 777 (K): ----- -0.112 ----- 1.207 0.247 ----- RESID 778 (K): 0.049 -0.080 ----- 0.741 1.503 0.442 RESID 779 (Q): -0.863 0.054 ----- -0.718 -0.041 0.282 RESID 780 (G): 0.567 ----- ----- 0.926 ----- -0.015 RESID 781 (K): -1.600 -0.514 ----- 0.783 -0.069 0.208 RESID 782 (Q): -1.322 -0.106 ----- 0.505 -0.016 -0.212 RESID 783 (E): -1.677 0.229 ----- -0.388 -0.161 0.100 RESID 784 (A): 1.871 0.097 ----- -0.124 -0.852 0.600 RESID 785 (A): 0.916 0.012 ----- -0.095 -0.010 0.014 RESID 786 (D): 0.595 -0.059 ----- 0.194 1.756 -0.000 RESID 787 (A): -2.973 -0.079 ----- 0.056 -0.007 0.277 RESID 788 (A): -3.361 -0.234 ----- -0.188 0.627 -0.634 RESID 789 (L): -1.133 -0.048 ----- 0.042 0.774 0.339 RESID 790 (R): -2.869 -0.081 ----- 1.302 -0.173 0.428 RESID 791 (V): 0.170 0.190 ----- 0.387 0.568 -0.802 RESID 792 (L): 0.566 0.226 ----- -0.426 1.303 -0.198 RESID 793 (I): 0.124 0.101 ----- -0.553 1.467 0.000 RESID 794 (G): -0.236 ----- ----- -0.535 ----- -0.265 RESID 795 (E): -1.788 0.362 ----- -1.973 0.764 -0.592 RESID 796 (N): 0.481 0.252 ----- -1.193 1.095 -0.353 RESID 797 (E): -0.948 0.127 ----- -1.067 0.697 0.175 RESID 798 (K): 1.783 ----- ----- ----- ----- 0.090 RESID 799 (A): 3.729 0.242 ----- -0.423 0.309 0.206 RESID 800 (E): 3.527 0.345 ----- -0.631 2.420 0.023 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 78 Average Difference: 0.789 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 95 Average Difference: -0.025 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 86 Average Difference: -0.186 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 76 Average Difference: -0.617 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 78 Average Difference: -0.055 +/- 0.453 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 119.956 0.693 RESID 713 (V): HA 4.120 4.120 4.278 -0.158 RESID 713 (V): CA 63.009 63.009 60.894 2.115 RESID 713 (V): CB 32.747 32.747 34.015 -1.268 RESID 713 (V): H 8.051 8.051 7.247 0.804 RESID 715 (K): HA 4.481 4.481 4.701 -0.220 RESID 715 (K): CA 56.754 56.754 53.684 3.070 RESID 715 (K): CB 33.015 33.015 34.587 -1.572 RESID 716 (I): N 121.593 121.593 122.638 -1.045 RESID 716 (I): HA 4.099 4.099 4.085 0.014 RESID 716 (I): CA 62.829 62.829 63.178 -0.350 RESID 716 (I): CB 38.166 38.166 37.218 0.948 RESID 716 (I): H 8.406 8.406 8.884 -0.478 RESID 717 (G): N 108.628 108.628 107.113 1.515 RESID 717 (G): CA 46.674 46.674 46.898 -0.224 RESID 717 (G): H 8.476 8.476 8.757 -0.281 RESID 718 (E): N 119.944 119.944 121.304 -1.360 RESID 718 (E): HA 4.277 4.277 4.132 0.145 RESID 718 (E): CA 58.187 58.187 58.663 -0.476 RESID 718 (E): CB 30.037 30.037 29.512 0.525 RESID 718 (E): H 8.055 8.055 7.589 0.466 RESID 719 (L): N 118.538 118.538 119.603 -1.065 RESID 719 (L): HA 4.378 4.378 4.395 -0.017 RESID 719 (L): CA 57.342 57.342 57.209 0.133 RESID 719 (L): CB 42.040 42.040 40.699 1.341 RESID 719 (L): H 8.098 8.098 7.801 0.297 RESID 720 (V): N 117.613 117.613 119.049 -1.436 RESID 720 (V): HA 3.704 3.704 3.638 0.066 RESID 720 (V): CA 65.619 65.619 66.894 -1.275 RESID 720 (V): CB 31.924 31.924 31.224 0.700 RESID 720 (V): H 7.838 7.838 7.597 0.241 RESID 721 (R): N 118.905 118.905 119.912 -1.007 RESID 721 (R): HA 4.179 4.179 3.952 0.227 RESID 721 (R): CA 58.420 58.420 59.325 -0.905 RESID 721 (R): CB 29.587 29.587 29.669 -0.082 RESID 721 (R): H 7.614 7.614 7.417 0.197 RESID 722 (Y): N 117.574 117.574 119.414 -1.840 RESID 722 (Y): HA 4.349 4.349 4.289 0.060 RESID 722 (Y): CA 60.065 60.065 61.323 -1.258 RESID 722 (Y): CB 38.831 38.831 38.266 0.565 RESID 722 (Y): H 7.885 7.885 7.813 0.072 RESID 723 (L): N 120.520 120.520 117.181 3.339 RESID 723 (L): HA 3.995 3.995 3.999 -0.004 RESID 723 (L): CA 57.555 57.555 57.176 0.379 RESID 723 (L): CB 42.038 42.038 41.794 0.244 RESID 723 (L): H 7.794 7.794 7.947 -0.153 RESID 724 (N): N 115.161 115.161 115.310 -0.149 RESID 724 (N): HA 4.612 4.612 4.642 -0.030 RESID 724 (N): CA 55.237 55.237 55.484 -0.247 RESID 724 (N): CB 39.277 39.277 39.247 0.030 RESID 724 (N): H 8.892 8.892 7.674 1.218 RESID 725 (T): N 110.273 110.273 115.022 -4.749 RESID 725 (T): HA 4.527 4.527 4.313 0.214 RESID 725 (T): CA 62.903 62.903 64.700 -1.797 RESID 725 (T): CB 70.619 70.619 69.630 0.989 RESID 725 (T): H 7.874 7.874 7.990 -0.116 RESID 726 (N): N 117.048 117.048 118.127 -1.079 RESID 726 (N): HA 5.139 5.139 5.155 -0.016 RESID 726 (N): CA 51.838 51.838 50.351 1.487 RESID 726 (N): CB 37.907 37.907 39.554 -1.647 RESID 726 (N): H 8.613 8.613 7.671 0.942 RESID 727 (P): HA 4.064 4.064 4.398 -0.334 RESID 727 (P): CA 65.509 65.509 65.295 0.214 RESID 727 (P): CB 31.445 31.445 32.586 -1.141 RESID 728 (V): N 118.643 118.643 118.424 0.219 RESID 728 (V): HA 3.400 3.400 3.699 -0.299 RESID 728 (V): CA 67.566 67.566 66.303 1.263 RESID 728 (V): CB 31.426 31.426 30.571 0.855 RESID 728 (V): H 8.182 8.182 8.014 0.168 RESID 729 (G): N 105.307 105.307 107.088 -1.781 RESID 729 (G): CA 47.650 47.650 47.322 0.328 RESID 729 (G): H 7.297 7.297 8.822 -1.525 RESID 730 (G): N 109.038 109.038 109.702 -0.664 RESID 730 (G): CA 46.692 46.692 46.018 0.674 RESID 730 (G): H 8.080 8.080 7.556 0.524 RESID 731 (L): N 123.822 123.822 123.613 0.209 RESID 731 (L): HA 4.036 4.036 4.010 0.026 RESID 731 (L): CA 57.596 57.596 57.642 -0.046 RESID 731 (L): CB 42.215 42.215 41.595 0.620 RESID 731 (L): H 8.287 8.287 8.231 0.056 RESID 732 (L): N 118.759 118.759 118.149 0.610 RESID 732 (L): HA 4.086 4.086 3.928 0.158 RESID 732 (L): CA 58.508 58.508 58.044 0.465 RESID 732 (L): CB 40.983 40.983 41.409 -0.426 RESID 732 (L): H 8.412 8.412 8.054 0.358 RESID 733 (E): N 121.155 121.155 120.237 0.918 RESID 733 (E): HA 4.273 4.273 3.994 0.279 RESID 733 (E): CA 59.073 59.073 59.015 0.058 RESID 733 (E): CB 28.980 28.980 29.087 -0.107 RESID 733 (E): H 8.003 8.003 8.118 -0.115 RESID 734 (Y): N 122.518 122.518 121.237 1.281 RESID 734 (Y): HA 4.181 4.181 3.937 0.244 RESID 734 (Y): CA 61.959 61.959 61.503 0.456 RESID 734 (Y): CB 37.844 37.844 38.194 -0.350 RESID 734 (Y): H 8.419 8.419 8.429 -0.010 RESID 735 (A): N 122.353 122.353 121.186 1.167 RESID 735 (A): HA 3.812 3.812 3.765 0.047 RESID 735 (A): CA 56.172 56.172 54.971 1.200 RESID 735 (A): CB 18.833 18.833 18.644 0.189 RESID 735 (A): H 8.777 8.777 7.835 0.942 RESID 736 (R): N 118.852 118.852 117.763 1.089 RESID 736 (R): HA 4.173 4.173 4.061 0.112 RESID 736 (R): CA 59.523 59.523 58.628 0.895 RESID 736 (R): CB 30.156 30.156 29.788 0.368 RESID 736 (R): H 8.570 8.570 8.327 0.243 RESID 737 (S): N 115.125 115.125 113.587 1.538 RESID 737 (S): HA 4.149 4.149 4.388 -0.239 RESID 737 (S): CA 61.300 61.300 60.104 1.196 RESID 737 (S): CB 63.166 63.166 63.382 -0.216 RESID 737 (S): H 8.257 8.257 8.226 0.031 RESID 738 (H): N 117.591 117.591 116.685 0.906 RESID 738 (H): HA 4.340 4.340 4.549 -0.209 RESID 738 (H): CA 57.008 57.008 55.631 1.377 RESID 738 (H): CB 30.530 30.530 31.160 -0.630 RESID 738 (H): H 7.300 7.300 7.533 -0.233 RESID 739 (G): N 107.604 107.604 107.976 -0.372 RESID 739 (G): CA 46.131 46.131 44.843 1.288 RESID 739 (G): H 7.638 7.638 8.230 -0.592 RESID 740 (F): N 118.114 118.114 120.757 -2.643 RESID 740 (F): HA 5.187 5.187 4.445 0.742 RESID 740 (F): CA 54.403 54.403 57.072 -2.670 RESID 740 (F): CB 42.982 42.982 39.923 3.059 RESID 740 (F): H 8.138 8.138 7.706 0.432 RESID 741 (A): N 122.577 122.577 122.256 0.321 RESID 741 (A): HA 4.655 4.655 4.468 0.187 RESID 741 (A): CA 51.271 51.271 51.017 0.254 RESID 741 (A): CB 19.976 19.976 20.042 -0.066 RESID 741 (A): H 8.550 8.550 8.528 0.022 RESID 742 (A): N 124.016 124.016 128.486 -4.470 RESID 742 (A): HA 4.906 4.906 5.532 -0.626 RESID 742 (A): CA 51.029 51.029 50.492 0.537 RESID 742 (A): CB 20.360 20.360 20.691 -0.331 RESID 742 (A): H 8.511 8.511 8.561 -0.050 RESID 743 (E): N 120.968 120.968 122.949 -1.981 RESID 743 (E): HA 4.550 4.550 4.759 -0.209 RESID 743 (E): CA 54.766 54.766 54.998 -0.232 RESID 743 (E): CB 33.989 33.989 32.880 1.109 RESID 743 (E): H 8.628 8.628 8.546 0.082 RESID 744 (F): N 120.078 120.078 122.723 -2.645 RESID 744 (F): HA 4.815 4.815 5.182 -0.367 RESID 744 (F): CA 57.171 57.171 57.024 0.147 RESID 744 (F): CB 40.375 40.375 39.645 0.730 RESID 744 (F): H 8.792 8.792 9.047 -0.255 RESID 745 (K): N 124.937 124.937 123.276 1.661 RESID 745 (K): HA 4.593 4.593 4.756 -0.163 RESID 745 (K): CA 55.070 55.070 54.222 0.848 RESID 745 (K): CB 33.545 33.545 35.669 -2.124 RESID 745 (K): H 9.180 9.180 8.385 0.795 RESID 746 (L): N 129.002 129.002 124.804 4.198 RESID 746 (L): HA 3.924 3.924 3.698 0.226 RESID 746 (L): CA 54.698 54.698 54.860 -0.162 RESID 746 (L): CB 40.579 40.579 41.527 -0.948 RESID 746 (L): H 8.687 8.687 8.422 0.265 RESID 747 (V): N 131.114 131.114 127.958 3.156 RESID 747 (V): HA 3.745 3.745 3.828 -0.083 RESID 747 (V): CA 64.134 64.134 64.547 -0.413 RESID 747 (V): CB 32.971 32.971 32.394 0.577 RESID 747 (V): H 9.033 9.033 8.935 0.098 RESID 748 (D): N 113.346 113.346 114.262 -0.916 RESID 748 (D): HA 4.784 4.784 4.827 -0.043 RESID 748 (D): CA 54.334 54.334 54.041 0.292 RESID 748 (D): CB 46.191 46.191 43.133 3.058 RESID 748 (D): H 7.426 7.426 7.612 -0.186 RESID 749 (Q): N 120.867 120.867 120.605 0.262 RESID 749 (Q): HA 5.070 5.070 5.370 -0.300 RESID 749 (Q): CA 54.603 54.603 54.274 0.329 RESID 749 (Q): CB 31.923 31.923 30.621 1.302 RESID 749 (Q): H 7.647 7.647 8.385 -0.738 RESID 750 (S): N 119.661 119.661 120.732 -1.071 RESID 750 (S): HA 4.791 4.791 4.718 0.073 RESID 750 (S): CA 57.575 57.575 58.309 -0.734 RESID 750 (S): CB 65.910 65.910 65.319 0.591 RESID 750 (S): H 8.891 8.891 8.307 0.584 RESID 751 (G): N 106.531 106.531 110.272 -3.741 RESID 751 (G): CA 44.214 44.214 44.633 -0.419 RESID 751 (G): H 8.183 8.183 8.011 0.172 RESID 752 (P): HA 4.848 4.848 4.736 0.112 RESID 752 (P): CA 61.538 61.538 61.229 0.309 RESID 752 (P): CB 30.898 30.898 30.707 0.191 RESID 753 (P): HA 4.226 4.226 4.208 0.018 RESID 753 (P): CA 65.345 65.345 64.847 0.498 RESID 753 (P): CB 31.907 31.907 31.509 0.398 RESID 754 (H): N 109.780 109.780 112.666 -2.886 RESID 754 (H): HA 4.758 4.758 4.626 0.132 RESID 754 (H): CA 56.229 56.229 56.508 -0.279 RESID 754 (H): CB 30.494 30.494 30.236 0.258 RESID 754 (H): H 7.707 7.707 7.986 -0.279 RESID 755 (E): N 122.843 122.843 121.104 1.739 RESID 755 (E): HA 4.612 4.612 4.746 -0.134 RESID 755 (E): CA 54.649 54.649 53.126 1.523 RESID 755 (E): CB 30.813 30.813 30.143 0.669 RESID 755 (E): H 7.404 7.404 7.219 0.185 RESID 756 (P): HA 4.617 4.617 4.203 0.414 RESID 756 (P): CA 63.116 63.116 62.822 0.294 RESID 756 (P): CB 33.251 33.251 31.426 1.825 RESID 757 (K): N 119.032 119.032 125.614 -6.582 RESID 757 (K): HA 4.604 4.604 4.503 0.101 RESID 757 (K): CA 55.644 55.644 55.390 0.254 RESID 757 (K): CB 35.196 35.196 32.806 2.390 RESID 757 (K): H 8.195 8.195 8.028 0.167 RESID 758 (F): N 120.288 120.288 127.077 -6.789 RESID 758 (F): HA 5.040 5.040 4.846 0.194 RESID 758 (F): CA 56.816 56.816 57.063 -0.247 RESID 758 (F): CB 43.300 43.300 39.505 3.795 RESID 758 (F): H 8.844 8.844 9.345 -0.501 RESID 759 (V): N 121.385 121.385 124.693 -3.308 RESID 759 (V): HA 5.392 5.392 4.606 0.786 RESID 759 (V): CA 60.650 60.650 61.884 -1.234 RESID 759 (V): CB 33.238 33.238 30.937 2.301 RESID 759 (V): H 8.609 8.609 9.284 -0.675 RESID 760 (Y): N 126.374 126.374 129.044 -2.670 RESID 760 (Y): HA 5.797 5.797 5.111 0.686 RESID 760 (Y): CA 56.920 56.920 57.198 -0.278 RESID 760 (Y): CB 46.853 46.853 42.319 4.534 RESID 760 (Y): H 8.903 8.903 9.485 -0.582 RESID 761 (Q): N 115.228 115.228 123.651 -8.423 RESID 761 (Q): HA 4.824 4.824 5.816 -0.992 RESID 761 (Q): CA 55.526 55.526 53.355 2.171 RESID 761 (Q): CB 33.318 33.318 33.785 -0.467 RESID 761 (Q): H 9.016 9.016 8.622 0.394 RESID 762 (A): N 128.023 128.023 129.720 -1.697 RESID 762 (A): HA 5.181 5.181 4.491 0.690 RESID 762 (A): CA 50.875 50.875 50.544 0.331 RESID 762 (A): CB 20.151 20.151 19.622 0.529 RESID 762 (A): H 9.500 9.500 8.643 0.857 RESID 763 (K): N 122.022 122.022 126.808 -4.786 RESID 763 (K): HA 4.864 4.864 4.277 0.587 RESID 763 (K): CA 55.145 55.145 55.297 -0.152 RESID 763 (K): CB 36.456 36.456 33.331 3.125 RESID 763 (K): H 8.347 8.347 8.839 -0.492 RESID 764 (V): N 123.980 123.980 127.943 -3.963 RESID 764 (V): HA 4.627 4.627 4.712 -0.085 RESID 764 (V): CA 60.966 60.966 60.298 0.668 RESID 764 (V): CB 34.820 34.820 30.993 3.827 RESID 764 (V): H 8.703 8.703 8.155 0.548 RESID 765 (G): N 119.292 119.292 117.784 1.508 RESID 765 (G): CA 46.623 46.623 46.462 0.161 RESID 765 (G): H 9.151 9.151 8.938 0.213 RESID 766 (G): CA 45.190 45.190 44.544 0.646 RESID 767 (R): N 119.571 119.571 120.323 -0.752 RESID 767 (R): HA 4.393 4.393 4.713 -0.320 RESID 767 (R): CA 55.349 55.349 54.916 0.433 RESID 767 (R): CB 32.319 32.319 32.560 -0.241 RESID 767 (R): H 7.595 7.595 7.502 0.093 RESID 768 (W): N 122.976 122.976 122.420 0.556 RESID 768 (W): HA 4.570 4.570 5.050 -0.480 RESID 768 (W): CA 56.466 56.466 56.101 0.365 RESID 768 (W): CB 30.218 30.218 30.114 0.104 RESID 768 (W): H 8.056 8.056 8.787 -0.731 RESID 769 (F): N 116.997 116.997 122.634 -5.637 RESID 769 (F): HA 4.750 4.750 4.819 -0.069 RESID 769 (F): CA 57.729 57.729 55.673 2.056 RESID 769 (F): CB 39.297 39.297 40.301 -1.004 RESID 769 (F): H 7.532 7.532 8.681 -1.149 RESID 770 (P): HA 4.724 4.724 4.741 -0.017 RESID 770 (P): CA 64.299 64.299 61.780 2.519 RESID 770 (P): CB 33.775 33.775 33.813 -0.038 RESID 771 (A): N 125.979 125.979 122.677 3.302 RESID 771 (A): HA 5.234 5.234 5.358 -0.124 RESID 771 (A): CA 50.642 50.642 50.569 0.073 RESID 771 (A): CB 19.655 19.655 19.373 0.282 RESID 771 (A): H 9.069 9.069 8.246 0.823 RESID 772 (V): N 113.901 113.901 120.224 -6.323 RESID 772 (V): HA 4.811 4.811 4.674 0.137 RESID 772 (V): CA 59.149 59.149 59.723 -0.574 RESID 772 (V): CB 35.246 35.246 34.132 1.114 RESID 772 (V): H 9.024 9.024 8.951 0.073 RESID 773 (C): N 119.222 119.222 121.083 -1.861 RESID 773 (C): HA 5.607 5.607 5.384 0.223 RESID 773 (C): CA 56.758 56.758 57.721 -0.963 RESID 773 (C): CB 29.841 29.841 28.901 0.940 RESID 773 (C): H 8.597 8.597 8.482 0.115 RESID 774 (A): N 124.328 124.328 126.910 -2.582 RESID 774 (A): HA 4.803 4.803 4.644 0.159 RESID 774 (A): CA 51.231 51.231 50.203 1.028 RESID 774 (A): CB 24.125 24.125 22.251 1.874 RESID 774 (A): H 9.238 9.238 8.627 0.611 RESID 775 (H): HA 5.256 5.256 5.352 -0.096 RESID 775 (H): CA 56.529 56.529 55.051 1.478 RESID 775 (H): CB 30.133 30.133 29.785 0.347 RESID 776 (S): N 110.366 110.366 113.766 -3.400 RESID 776 (S): HA 4.766 4.766 4.594 0.172 RESID 776 (S): CA 57.029 57.029 56.690 0.339 RESID 776 (S): H 7.550 7.550 7.708 -0.158 RESID 777 (K): HA 3.587 3.587 3.672 -0.085 RESID 777 (K): CA 60.436 60.436 60.144 0.292 RESID 777 (K): CB 32.204 32.204 32.201 0.003 RESID 778 (K): N 118.469 118.469 118.134 0.335 RESID 778 (K): HA 3.764 3.764 3.794 -0.030 RESID 778 (K): CA 59.911 59.911 59.313 0.598 RESID 778 (K): CB 33.685 33.685 32.032 1.653 RESID 778 (K): H 8.151 8.151 8.278 -0.127 RESID 779 (Q): N 117.975 117.975 118.828 -0.853 RESID 779 (Q): HA 4.013 4.013 3.932 0.081 RESID 779 (Q): CA 57.909 57.909 58.828 -0.919 RESID 779 (Q): CB 28.560 28.560 28.337 0.223 RESID 779 (Q): H 7.773 7.773 8.074 -0.301 RESID 780 (G): N 108.214 108.214 107.984 0.230 RESID 780 (G): CA 48.011 48.011 46.996 1.015 RESID 780 (G): H 8.273 8.273 8.331 -0.058 RESID 781 (K): N 120.027 120.027 121.537 -1.510 RESID 781 (K): HA 3.089 3.089 3.588 -0.499 RESID 781 (K): CA 60.358 60.358 59.722 0.636 RESID 781 (K): CB 31.686 31.686 31.847 -0.161 RESID 781 (K): H 7.307 7.307 7.936 -0.629 RESID 782 (Q): N 117.131 117.131 118.492 -1.361 RESID 782 (Q): HA 3.768 3.768 3.863 -0.095 RESID 782 (Q): CA 59.795 59.795 59.325 0.470 RESID 782 (Q): CB 28.553 28.553 28.684 -0.131 RESID 782 (Q): H 7.227 7.227 8.017 -0.790 RESID 783 (E): N 117.958 117.958 119.454 -1.496 RESID 783 (E): HA 4.203 4.203 4.048 0.155 RESID 783 (E): CA 58.964 58.964 58.928 0.036 RESID 783 (E): CB 28.959 28.959 29.087 -0.128 RESID 783 (E): H 8.896 8.896 8.656 0.240 RESID 784 (A): N 124.176 124.176 122.735 1.441 RESID 784 (A): HA 4.134 4.134 4.060 0.074 RESID 784 (A): CA 55.215 55.215 55.467 -0.252 RESID 784 (A): CB 17.597 17.597 18.506 -0.909 RESID 784 (A): H 8.532 8.532 8.546 -0.014 RESID 785 (A): N 121.847 121.847 120.824 1.023 RESID 785 (A): HA 4.042 4.042 4.079 -0.037 RESID 785 (A): CA 55.169 55.169 55.370 -0.201 RESID 785 (A): CB 18.393 18.393 18.173 0.220 RESID 785 (A): H 8.402 8.402 8.238 0.164 RESID 786 (D): N 120.625 120.625 119.920 0.705 RESID 786 (D): HA 4.152 4.152 4.271 -0.119 RESID 786 (D): CA 58.171 58.171 57.800 0.371 RESID 786 (D): CB 42.516 42.516 40.883 1.633 RESID 786 (D): H 8.524 8.524 8.284 0.240 RESID 787 (A): N 118.408 118.408 121.688 -3.280 RESID 787 (A): HA 3.976 3.976 4.113 -0.137 RESID 787 (A): CA 55.116 55.116 54.882 0.234 RESID 787 (A): CB 18.270 18.270 18.408 -0.138 RESID 787 (A): H 8.191 8.191 8.089 0.102 RESID 788 (A): N 118.510 118.510 122.036 -3.526 RESID 788 (A): HA 3.704 3.704 4.160 -0.456 RESID 788 (A): CA 54.893 54.893 55.110 -0.217 RESID 788 (A): CB 18.573 18.573 18.077 0.496 RESID 788 (A): H 7.533 7.533 8.219 -0.686 RESID 789 (L): N 117.413 117.413 118.184 -0.771 RESID 789 (L): HA 3.690 3.690 3.794 -0.104 RESID 789 (L): CA 58.180 58.180 57.628 0.552 RESID 789 (L): CB 42.104 42.104 41.225 0.879 RESID 789 (L): H 8.520 8.520 8.187 0.333 RESID 790 (R): N 116.360 116.360 119.228 -2.868 RESID 790 (R): HA 3.918 3.918 4.025 -0.107 RESID 790 (R): CA 60.803 60.803 58.602 2.201 RESID 790 (R): CB 29.761 29.761 29.137 0.624 RESID 790 (R): H 8.293 8.293 7.783 0.510 RESID 791 (V): N 120.700 120.700 119.878 0.822 RESID 791 (V): HA 3.912 3.912 3.687 0.225 RESID 791 (V): CA 66.484 66.484 65.968 0.516 RESID 791 (V): CB 31.736 31.736 30.837 0.899 RESID 791 (V): H 7.455 7.455 7.806 -0.351 RESID 792 (L): N 120.706 120.706 120.068 0.638 RESID 792 (L): HA 4.032 4.032 3.798 0.234 RESID 792 (L): CA 57.867 57.867 58.032 -0.165 RESID 792 (L): CB 42.247 42.247 41.048 1.199 RESID 792 (L): H 8.007 8.007 7.797 0.210 RESID 793 (I): N 118.876 118.876 119.165 -0.289 RESID 793 (I): HA 3.729 3.729 3.594 0.135 RESID 793 (I): CA 65.001 65.001 65.579 -0.578 RESID 793 (I): CB 38.955 38.955 37.624 1.331 RESID 793 (I): H 8.778 8.778 8.631 0.147 RESID 794 (G): N 107.008 107.008 106.464 0.544 RESID 794 (G): CA 46.633 46.633 46.975 -0.342 RESID 794 (G): H 7.810 7.810 8.412 -0.602 RESID 795 (E): N 119.866 119.866 121.616 -1.750 RESID 795 (E): HA 4.356 4.356 4.065 0.291 RESID 795 (E): CA 57.704 57.704 59.335 -1.631 RESID 795 (E): CB 30.080 30.080 29.418 0.662 RESID 795 (E): H 7.978 7.978 7.863 0.115 RESID 796 (N): N 118.365 118.365 117.679 0.686 RESID 796 (N): HA 4.782 4.782 4.631 0.151 RESID 796 (N): CA 54.582 54.582 55.572 -0.989 RESID 796 (N): CB 40.045 40.045 38.852 1.193 RESID 796 (N): H 8.053 8.053 8.021 0.032 RESID 797 (E): N 120.368 120.368 119.752 0.616 RESID 797 (E): HA 4.336 4.336 4.218 0.118 RESID 797 (E): CA 57.624 57.624 58.377 -0.753 RESID 797 (E): CB 30.342 30.342 29.347 0.995 RESID 797 (E): H 8.225 8.225 8.439 -0.214 RESID 798 (K): N 120.614 120.614 116.566 4.048 RESID 798 (K): H 8.088 8.088 7.469 0.619 RESID 799 (A): N 124.642 124.642 124.323 0.319 RESID 799 (A): HA 4.441 4.441 4.405 0.036 RESID 799 (A): CA 52.692 52.692 51.921 0.771 RESID 799 (A): CB 19.617 19.617 17.650 1.967 RESID 799 (A): H 8.138 8.138 7.546 0.592 RESID 800 (E): N 120.408 120.408 120.984 -0.576 RESID 800 (E): HA 4.395 4.395 3.969 0.426 RESID 800 (E): CA 56.810 56.810 57.909 -1.099 RESID 800 (E): CB 30.604 30.604 29.376 1.228 RESID 800 (E): H 8.337 8.337 8.534 -0.197 N HA C CA CB H RESID 715 (K): ----- -0.220 ----- 3.070 -1.572 ----- RESID 716 (I): -1.045 0.014 ----- -0.350 0.948 -0.478 RESID 717 (G): 1.515 ----- ----- -0.224 ----- -0.281 RESID 718 (E): -1.360 0.145 ----- -0.476 0.525 0.466 RESID 719 (L): -1.065 -0.017 ----- 0.133 1.341 0.297 RESID 720 (V): -1.436 0.066 ----- -1.275 0.700 0.241 RESID 721 (R): -1.007 0.227 ----- -0.905 -0.082 0.197 RESID 722 (Y): -1.840 0.060 ----- -1.258 0.565 0.072 RESID 723 (L): 3.339 -0.004 ----- 0.379 0.244 -0.153 RESID 724 (N): -0.149 -0.030 ----- -0.247 0.030 1.218 RESID 725 (T): -4.749 0.214 ----- -1.797 0.989 -0.116 RESID 726 (N): -1.079 -0.016 ----- 1.487 -1.647 0.942 RESID 727 (P): ----- -0.334 ----- 0.214 -1.141 ----- RESID 728 (V): 0.219 -0.299 ----- 1.263 0.855 0.168 RESID 729 (G): -1.781 ----- ----- 0.328 ----- -1.525 RESID 730 (G): -0.664 ----- ----- 0.674 ----- 0.524 RESID 731 (L): 0.209 0.026 ----- -0.046 0.620 0.056 RESID 732 (L): 0.610 0.158 ----- 0.465 -0.426 0.358 RESID 733 (E): 0.918 0.279 ----- 0.058 -0.107 -0.115 RESID 734 (Y): 1.281 0.244 ----- 0.456 -0.350 -0.010 RESID 735 (A): 1.167 0.047 ----- 1.200 0.189 0.942 RESID 736 (R): 1.089 0.112 ----- 0.895 0.368 0.243 RESID 737 (S): 1.538 -0.239 ----- 1.196 -0.216 0.031 RESID 738 (H): 0.906 -0.209 ----- 1.377 -0.630 -0.233 RESID 739 (G): -0.372 ----- ----- 1.288 ----- -0.592 RESID 740 (F): -2.643 0.742 ----- -2.670 3.059 0.432 RESID 741 (A): 0.321 0.187 ----- 0.254 -0.066 0.022 RESID 742 (A): -4.470 -0.626 ----- 0.537 -0.331 -0.050 RESID 743 (E): -1.981 -0.209 ----- -0.232 1.109 0.082 RESID 744 (F): -2.645 -0.367 ----- 0.147 0.730 -0.255 RESID 745 (K): 1.661 -0.163 ----- 0.848 -2.124 0.795 RESID 746 (L): 4.198 0.226 ----- -0.162 -0.948 0.265 RESID 747 (V): 3.156 -0.083 ----- -0.413 0.577 0.098 RESID 748 (D): -0.916 -0.043 ----- 0.292 3.058 -0.186 RESID 749 (Q): 0.262 -0.300 ----- 0.329 1.302 -0.738 RESID 750 (S): -1.071 0.073 ----- -0.734 0.591 0.584 RESID 751 (G): -3.741 ----- ----- -0.419 ----- 0.172 RESID 752 (P): ----- 0.112 ----- 0.309 0.191 ----- RESID 753 (P): ----- 0.018 ----- 0.498 0.398 ----- RESID 754 (H): -2.886 0.132 ----- -0.279 0.258 -0.279 RESID 755 (E): 1.739 -0.134 ----- 1.523 0.669 0.185 RESID 756 (P): ----- 0.414 ----- 0.294 1.825 ----- RESID 757 (K): -6.582 0.101 ----- 0.254 2.390 0.167 RESID 758 (F): -6.789 0.194 ----- -0.247 3.795 -0.501 RESID 759 (V): -3.308 0.786 ----- -1.234 2.301 -0.675 RESID 760 (Y): -2.670 0.686 ----- -0.278 4.534 -0.582 RESID 761 (Q): -8.423 -0.992 ----- 2.171 -0.467 0.394 RESID 762 (A): -1.697 0.690 ----- 0.331 0.529 0.857 RESID 763 (K): -4.786 0.587 ----- -0.152 3.125 -0.492 RESID 764 (V): -3.963 -0.085 ----- 0.668 3.827 0.548 RESID 765 (G): 1.508 ----- ----- 0.161 ----- 0.213 RESID 766 (G): ----- ----- ----- 0.646 ----- ----- RESID 767 (R): -0.752 -0.320 ----- 0.433 -0.241 0.093 RESID 768 (W): 0.556 -0.480 ----- 0.365 0.104 -0.731 RESID 769 (F): -5.637 -0.069 ----- 2.056 -1.004 -1.149 RESID 770 (P): ----- -0.017 ----- 2.519 -0.038 ----- RESID 771 (A): 3.302 -0.124 ----- 0.073 0.282 0.823 RESID 772 (V): -6.323 0.137 ----- -0.574 1.114 0.073 RESID 773 (C): -1.861 0.223 ----- -0.963 0.940 0.115 RESID 774 (A): -2.582 0.159 ----- 1.028 1.874 0.611 RESID 775 (H): ----- -0.096 ----- 1.478 0.347 ----- RESID 776 (S): -3.400 0.172 ----- 0.339 ----- -0.158 RESID 777 (K): ----- -0.085 ----- 0.292 0.003 ----- RESID 778 (K): 0.335 -0.030 ----- 0.598 1.653 -0.127 RESID 779 (Q): -0.853 0.081 ----- -0.919 0.223 -0.301 RESID 780 (G): 0.230 ----- ----- 1.015 ----- -0.058 RESID 781 (K): -1.510 -0.499 ----- 0.636 -0.161 -0.629 RESID 782 (Q): -1.361 -0.095 ----- 0.470 -0.131 -0.790 RESID 783 (E): -1.496 0.155 ----- 0.036 -0.128 0.240 RESID 784 (A): 1.441 0.074 ----- -0.252 -0.909 -0.014 RESID 785 (A): 1.023 -0.037 ----- -0.201 0.220 0.164 RESID 786 (D): 0.705 -0.119 ----- 0.371 1.633 0.240 RESID 787 (A): -3.280 -0.137 ----- 0.234 -0.138 0.102 RESID 788 (A): -3.526 -0.456 ----- -0.217 0.496 -0.686 RESID 789 (L): -0.771 -0.104 ----- 0.552 0.879 0.333 RESID 790 (R): -2.868 -0.107 ----- 2.201 0.624 0.510 RESID 791 (V): 0.822 0.225 ----- 0.516 0.899 -0.351 RESID 792 (L): 0.638 0.234 ----- -0.165 1.199 0.210 RESID 793 (I): -0.289 0.135 ----- -0.578 1.331 0.147 RESID 794 (G): 0.544 ----- ----- -0.342 ----- -0.602 RESID 795 (E): -1.750 0.291 ----- -1.631 0.662 0.115 RESID 796 (N): 0.686 0.151 ----- -0.989 1.193 0.032 RESID 797 (E): 0.616 0.118 ----- -0.753 0.995 -0.214 RESID 798 (K): 4.048 ----- ----- ----- ----- 0.619 RESID 799 (A): 0.319 0.036 ----- 0.771 1.967 0.592 RESID 800 (E): -0.576 0.426 ----- -1.099 1.228 -0.197 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 78 Average Difference: 0.928 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 95 Average Difference: -0.018 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 86 Average Difference: -0.230 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 76 Average Difference: -0.623 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 78 Average Difference: -0.040 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 121.318 -0.669 RESID 713 (V): HA 4.120 4.120 4.247 -0.127 RESID 713 (V): CA 63.009 63.009 61.239 1.770 RESID 713 (V): CB 32.747 32.747 33.011 -0.264 RESID 713 (V): H 8.051 8.051 8.343 -0.292 RESID 715 (K): HA 4.481 4.481 4.333 0.148 RESID 715 (K): CA 56.754 56.754 55.471 1.283 RESID 715 (K): CB 33.015 33.015 32.155 0.860 RESID 716 (I): N 121.593 121.593 127.252 -5.659 RESID 716 (I): HA 4.099 4.099 4.000 0.099 RESID 716 (I): CA 62.829 62.829 62.309 0.520 RESID 716 (I): CB 38.166 38.166 37.478 0.688 RESID 716 (I): H 8.406 8.406 8.152 0.254 RESID 717 (G): N 108.628 108.628 107.768 0.860 RESID 717 (G): CA 46.674 46.674 47.059 -0.385 RESID 717 (G): H 8.476 8.476 8.684 -0.208 RESID 718 (E): N 119.944 119.944 121.528 -1.584 RESID 718 (E): HA 4.277 4.277 4.104 0.173 RESID 718 (E): CA 58.187 58.187 59.002 -0.815 RESID 718 (E): CB 30.037 30.037 29.205 0.832 RESID 718 (E): H 8.055 8.055 7.740 0.315 RESID 719 (L): N 118.538 118.538 118.944 -0.406 RESID 719 (L): HA 4.378 4.378 4.338 0.040 RESID 719 (L): CA 57.342 57.342 56.865 0.477 RESID 719 (L): CB 42.040 42.040 40.589 1.451 RESID 719 (L): H 8.098 8.098 7.652 0.446 RESID 720 (V): N 117.613 117.613 119.219 -1.606 RESID 720 (V): HA 3.704 3.704 3.635 0.069 RESID 720 (V): CA 65.619 65.619 66.915 -1.296 RESID 720 (V): CB 31.924 31.924 31.263 0.661 RESID 720 (V): H 7.838 7.838 8.022 -0.184 RESID 721 (R): N 118.905 118.905 120.084 -1.179 RESID 721 (R): HA 4.179 4.179 3.978 0.201 RESID 721 (R): CA 58.420 58.420 59.263 -0.843 RESID 721 (R): CB 29.587 29.587 29.473 0.114 RESID 721 (R): H 7.614 7.614 7.732 -0.118 RESID 722 (Y): N 117.574 117.574 118.374 -0.800 RESID 722 (Y): HA 4.349 4.349 4.397 -0.048 RESID 722 (Y): CA 60.065 60.065 61.112 -1.047 RESID 722 (Y): CB 38.831 38.831 38.507 0.324 RESID 722 (Y): H 7.885 7.885 7.505 0.380 RESID 723 (L): N 120.520 120.520 117.103 3.417 RESID 723 (L): HA 3.995 3.995 4.113 -0.118 RESID 723 (L): CA 57.555 57.555 56.575 0.980 RESID 723 (L): CB 42.038 42.038 41.998 0.040 RESID 723 (L): H 7.794 7.794 7.723 0.071 RESID 724 (N): N 115.161 115.161 115.540 -0.379 RESID 724 (N): HA 4.612 4.612 4.678 -0.066 RESID 724 (N): CA 55.237 55.237 55.171 0.066 RESID 724 (N): CB 39.277 39.277 39.680 -0.403 RESID 724 (N): H 8.892 8.892 7.706 1.186 RESID 725 (T): N 110.273 110.273 114.753 -4.480 RESID 725 (T): HA 4.527 4.527 4.368 0.159 RESID 725 (T): CA 62.903 62.903 64.020 -1.117 RESID 725 (T): CB 70.619 70.619 69.827 0.792 RESID 725 (T): H 7.874 7.874 7.699 0.175 RESID 726 (N): N 117.048 117.048 118.328 -1.280 RESID 726 (N): HA 5.139 5.139 5.134 0.005 RESID 726 (N): CA 51.838 51.838 50.266 1.572 RESID 726 (N): CB 37.907 37.907 39.777 -1.870 RESID 726 (N): H 8.613 8.613 7.939 0.674 RESID 727 (P): HA 4.064 4.064 4.318 -0.254 RESID 727 (P): CA 65.509 65.509 65.169 0.340 RESID 727 (P): CB 31.445 31.445 32.450 -1.005 RESID 728 (V): N 118.643 118.643 118.701 -0.058 RESID 728 (V): HA 3.400 3.400 3.671 -0.271 RESID 728 (V): CA 67.566 67.566 66.347 1.219 RESID 728 (V): CB 31.426 31.426 31.033 0.393 RESID 728 (V): H 8.182 8.182 7.715 0.467 RESID 729 (G): N 105.307 105.307 107.132 -1.825 RESID 729 (G): CA 47.650 47.650 46.697 0.953 RESID 729 (G): H 7.297 7.297 8.468 -1.171 RESID 730 (G): N 109.038 109.038 109.857 -0.819 RESID 730 (G): CA 46.692 46.692 46.126 0.566 RESID 730 (G): H 8.080 8.080 7.607 0.473 RESID 731 (L): N 123.822 123.822 123.602 0.220 RESID 731 (L): HA 4.036 4.036 4.015 0.021 RESID 731 (L): CA 57.596 57.596 57.361 0.235 RESID 731 (L): CB 42.215 42.215 41.521 0.694 RESID 731 (L): H 8.287 8.287 8.164 0.123 RESID 732 (L): N 118.759 118.759 118.815 -0.056 RESID 732 (L): HA 4.086 4.086 3.868 0.218 RESID 732 (L): CA 58.508 58.508 58.269 0.239 RESID 732 (L): CB 40.983 40.983 41.407 -0.423 RESID 732 (L): H 8.412 8.412 8.171 0.241 RESID 733 (E): N 121.155 121.155 119.878 1.277 RESID 733 (E): HA 4.273 4.273 3.949 0.324 RESID 733 (E): CA 59.073 59.073 59.123 -0.050 RESID 733 (E): CB 28.980 28.980 28.980 0.000 RESID 733 (E): H 8.003 8.003 7.965 0.038 RESID 734 (Y): N 122.518 122.518 121.255 1.263 RESID 734 (Y): HA 4.181 4.181 3.933 0.248 RESID 734 (Y): CA 61.959 61.959 61.502 0.457 RESID 734 (Y): CB 37.844 37.844 38.200 -0.356 RESID 734 (Y): H 8.419 8.419 8.358 0.061 RESID 735 (A): N 122.353 122.353 121.104 1.249 RESID 735 (A): HA 3.812 3.812 3.792 0.020 RESID 735 (A): CA 56.172 56.172 55.083 1.089 RESID 735 (A): CB 18.833 18.833 18.614 0.219 RESID 735 (A): H 8.777 8.777 7.990 0.787 RESID 736 (R): N 118.852 118.852 117.505 1.347 RESID 736 (R): HA 4.173 4.173 4.087 0.086 RESID 736 (R): CA 59.523 59.523 58.569 0.954 RESID 736 (R): CB 30.156 30.156 29.861 0.295 RESID 736 (R): H 8.570 8.570 8.366 0.204 RESID 737 (S): N 115.125 115.125 113.565 1.560 RESID 737 (S): HA 4.149 4.149 4.412 -0.264 RESID 737 (S): CA 61.300 61.300 60.105 1.195 RESID 737 (S): CB 63.166 63.166 63.777 -0.611 RESID 737 (S): H 8.257 8.257 8.031 0.226 RESID 738 (H): N 117.591 117.591 116.470 1.121 RESID 738 (H): HA 4.340 4.340 4.539 -0.199 RESID 738 (H): CA 57.008 57.008 56.307 0.701 RESID 738 (H): CB 30.530 30.530 31.202 -0.672 RESID 738 (H): H 7.300 7.300 7.800 -0.500 RESID 739 (G): N 107.604 107.604 107.675 -0.071 RESID 739 (G): CA 46.131 46.131 44.900 1.231 RESID 739 (G): H 7.638 7.638 8.145 -0.507 RESID 740 (F): N 118.114 118.114 120.140 -2.026 RESID 740 (F): HA 5.187 5.187 4.529 0.658 RESID 740 (F): CA 54.403 54.403 56.491 -2.088 RESID 740 (F): CB 42.982 42.982 40.228 2.754 RESID 740 (F): H 8.138 8.138 7.730 0.408 RESID 741 (A): N 122.577 122.577 120.438 2.139 RESID 741 (A): HA 4.655 4.655 4.597 0.058 RESID 741 (A): CA 51.271 51.271 50.780 0.491 RESID 741 (A): CB 19.976 19.976 21.219 -1.243 RESID 741 (A): H 8.550 8.550 8.630 -0.080 RESID 742 (A): N 124.016 124.016 126.883 -2.867 RESID 742 (A): HA 4.906 4.906 4.475 0.431 RESID 742 (A): CA 51.029 51.029 51.156 -0.127 RESID 742 (A): CB 20.360 20.360 19.374 0.986 RESID 742 (A): H 8.511 8.511 8.529 -0.018 RESID 743 (E): N 120.968 120.968 123.794 -2.826 RESID 743 (E): HA 4.550 4.550 4.623 -0.073 RESID 743 (E): CA 54.766 54.766 54.775 -0.009 RESID 743 (E): CB 33.989 33.989 33.260 0.729 RESID 743 (E): H 8.628 8.628 8.111 0.517 RESID 744 (F): N 120.078 120.078 122.016 -1.938 RESID 744 (F): HA 4.815 4.815 5.205 -0.390 RESID 744 (F): CA 57.171 57.171 57.100 0.071 RESID 744 (F): CB 40.375 40.375 40.335 0.040 RESID 744 (F): H 8.792 8.792 8.808 -0.016 RESID 745 (K): N 124.937 124.937 123.923 1.014 RESID 745 (K): HA 4.593 4.593 4.755 -0.162 RESID 745 (K): CA 55.070 55.070 54.287 0.783 RESID 745 (K): CB 33.545 33.545 35.773 -2.228 RESID 745 (K): H 9.180 9.180 8.202 0.978 RESID 746 (L): N 129.002 129.002 124.719 4.283 RESID 746 (L): HA 3.924 3.924 3.711 0.213 RESID 746 (L): CA 54.698 54.698 54.942 -0.244 RESID 746 (L): CB 40.579 40.579 41.701 -1.122 RESID 746 (L): H 8.687 8.687 8.385 0.302 RESID 747 (V): N 131.114 131.114 127.020 4.094 RESID 747 (V): HA 3.745 3.745 4.062 -0.317 RESID 747 (V): CA 64.134 64.134 64.420 -0.286 RESID 747 (V): CB 32.971 32.971 32.781 0.190 RESID 747 (V): H 9.033 9.033 8.914 0.119 RESID 748 (D): N 113.346 113.346 118.938 -5.592 RESID 748 (D): HA 4.784 4.784 4.764 0.020 RESID 748 (D): CA 54.334 54.334 53.442 0.892 RESID 748 (D): CB 46.191 46.191 43.927 2.264 RESID 748 (D): H 7.426 7.426 7.671 -0.245 RESID 749 (Q): N 120.867 120.867 124.080 -3.213 RESID 749 (Q): HA 5.070 5.070 5.172 -0.102 RESID 749 (Q): CA 54.603 54.603 54.805 -0.202 RESID 749 (Q): CB 31.923 31.923 30.800 1.123 RESID 749 (Q): H 7.647 7.647 8.633 -0.986 RESID 750 (S): N 119.661 119.661 123.573 -3.912 RESID 750 (S): HA 4.791 4.791 4.708 0.083 RESID 750 (S): CA 57.575 57.575 58.113 -0.538 RESID 750 (S): CB 65.910 65.910 64.539 1.371 RESID 750 (S): H 8.891 8.891 8.182 0.709 RESID 751 (G): N 106.531 106.531 111.191 -4.660 RESID 751 (G): CA 44.214 44.214 44.537 -0.323 RESID 751 (G): H 8.183 8.183 7.944 0.239 RESID 752 (P): HA 4.848 4.848 4.798 0.050 RESID 752 (P): CA 61.538 61.538 61.017 0.520 RESID 752 (P): CB 30.898 30.898 31.179 -0.281 RESID 753 (P): HA 4.226 4.226 4.267 -0.041 RESID 753 (P): CA 65.345 65.345 64.720 0.625 RESID 753 (P): CB 31.907 31.907 31.635 0.272 RESID 754 (H): N 109.780 109.780 114.846 -5.066 RESID 754 (H): HA 4.758 4.758 4.690 0.068 RESID 754 (H): CA 56.229 56.229 56.802 -0.573 RESID 754 (H): CB 30.494 30.494 29.940 0.554 RESID 754 (H): H 7.707 7.707 8.238 -0.531 RESID 755 (E): N 122.843 122.843 120.618 2.225 RESID 755 (E): HA 4.612 4.612 4.843 -0.231 RESID 755 (E): CA 54.649 54.649 52.996 1.653 RESID 755 (E): CB 30.813 30.813 30.541 0.272 RESID 755 (E): H 7.404 7.404 7.228 0.176 RESID 756 (P): HA 4.617 4.617 4.303 0.314 RESID 756 (P): CA 63.116 63.116 62.666 0.450 RESID 756 (P): CB 33.251 33.251 32.297 0.954 RESID 757 (K): N 119.032 119.032 122.127 -3.095 RESID 757 (K): HA 4.604 4.604 4.841 -0.237 RESID 757 (K): CA 55.644 55.644 54.926 0.718 RESID 757 (K): CB 35.196 35.196 34.633 0.563 RESID 757 (K): H 8.195 8.195 7.852 0.343 RESID 758 (F): N 120.288 120.288 125.800 -5.512 RESID 758 (F): HA 5.040 5.040 4.992 0.048 RESID 758 (F): CA 56.816 56.816 56.513 0.303 RESID 758 (F): CB 43.300 43.300 40.602 2.698 RESID 758 (F): H 8.844 8.844 9.175 -0.331 RESID 759 (V): N 121.385 121.385 125.251 -3.866 RESID 759 (V): HA 5.392 5.392 4.574 0.818 RESID 759 (V): CA 60.650 60.650 62.408 -1.758 RESID 759 (V): CB 33.238 33.238 30.907 2.331 RESID 759 (V): H 8.609 8.609 9.250 -0.641 RESID 760 (Y): N 126.374 126.374 128.684 -2.310 RESID 760 (Y): HA 5.797 5.797 5.378 0.419 RESID 760 (Y): CA 56.920 56.920 57.011 -0.091 RESID 760 (Y): CB 46.853 46.853 41.712 5.141 RESID 760 (Y): H 8.903 8.903 9.474 -0.571 RESID 761 (Q): N 115.228 115.228 122.132 -6.904 RESID 761 (Q): HA 4.824 4.824 5.588 -0.764 RESID 761 (Q): CA 55.526 55.526 53.686 1.840 RESID 761 (Q): CB 33.318 33.318 33.960 -0.642 RESID 761 (Q): H 9.016 9.016 8.498 0.518 RESID 762 (A): N 128.023 128.023 129.078 -1.055 RESID 762 (A): HA 5.181 5.181 4.710 0.471 RESID 762 (A): CA 50.875 50.875 50.703 0.172 RESID 762 (A): CB 20.151 20.151 19.631 0.520 RESID 762 (A): H 9.500 9.500 8.858 0.642 RESID 763 (K): N 122.022 122.022 127.686 -5.664 RESID 763 (K): HA 4.864 4.864 4.515 0.349 RESID 763 (K): CA 55.145 55.145 54.804 0.341 RESID 763 (K): CB 36.456 36.456 33.031 3.425 RESID 763 (K): H 8.347 8.347 8.631 -0.284 RESID 764 (V): N 123.980 123.980 128.359 -4.379 RESID 764 (V): HA 4.627 4.627 4.935 -0.308 RESID 764 (V): CA 60.966 60.966 61.068 -0.102 RESID 764 (V): CB 34.820 34.820 31.216 3.604 RESID 764 (V): H 8.703 8.703 8.602 0.101 RESID 765 (G): N 119.292 119.292 117.796 1.496 RESID 765 (G): CA 46.623 46.623 46.259 0.364 RESID 765 (G): H 9.151 9.151 8.902 0.249 RESID 766 (G): CA 45.190 45.190 44.167 1.023 RESID 767 (R): N 119.571 119.571 121.644 -2.073 RESID 767 (R): HA 4.393 4.393 4.706 -0.313 RESID 767 (R): CA 55.349 55.349 54.595 0.754 RESID 767 (R): CB 32.319 32.319 32.489 -0.170 RESID 767 (R): H 7.595 7.595 7.416 0.179 RESID 768 (W): N 122.976 122.976 127.348 -4.372 RESID 768 (W): HA 4.570 4.570 5.025 -0.455 RESID 768 (W): CA 56.466 56.466 56.241 0.225 RESID 768 (W): CB 30.218 30.218 29.427 0.791 RESID 768 (W): H 8.056 8.056 8.888 -0.832 RESID 769 (F): N 116.997 116.997 123.485 -6.488 RESID 769 (F): HA 4.750 4.750 4.781 -0.031 RESID 769 (F): CA 57.729 57.729 55.656 2.073 RESID 769 (F): CB 39.297 39.297 40.126 -0.829 RESID 769 (F): H 7.532 7.532 8.827 -1.295 RESID 770 (P): HA 4.724 4.724 4.741 -0.017 RESID 770 (P): CA 64.299 64.299 61.828 2.470 RESID 770 (P): CB 33.775 33.775 33.758 0.017 RESID 771 (A): N 125.979 125.979 121.800 4.179 RESID 771 (A): HA 5.234 5.234 5.317 -0.083 RESID 771 (A): CA 50.642 50.642 50.474 0.168 RESID 771 (A): CB 19.655 19.655 20.957 -1.302 RESID 771 (A): H 9.069 9.069 8.077 0.992 RESID 772 (V): N 113.901 113.901 116.824 -2.923 RESID 772 (V): HA 4.811 4.811 4.822 -0.011 RESID 772 (V): CA 59.149 59.149 60.259 -1.110 RESID 772 (V): CB 35.246 35.246 35.538 -0.292 RESID 772 (V): H 9.024 9.024 9.329 -0.305 RESID 773 (C): N 119.222 119.222 121.373 -2.151 RESID 773 (C): HA 5.607 5.607 5.435 0.172 RESID 773 (C): CA 56.758 56.758 56.645 0.113 RESID 773 (C): CB 29.841 29.841 27.822 2.019 RESID 773 (C): H 8.597 8.597 8.617 -0.020 RESID 774 (A): N 124.328 124.328 127.620 -3.292 RESID 774 (A): HA 4.803 4.803 4.677 0.126 RESID 774 (A): CA 51.231 51.231 50.600 0.631 RESID 774 (A): CB 24.125 24.125 21.710 2.415 RESID 774 (A): H 9.238 9.238 8.829 0.409 RESID 775 (H): HA 5.256 5.256 5.346 -0.090 RESID 775 (H): CA 56.529 56.529 56.443 0.086 RESID 775 (H): CB 30.133 30.133 31.396 -1.263 RESID 776 (S): N 110.366 110.366 112.255 -1.889 RESID 776 (S): HA 4.766 4.766 4.800 -0.034 RESID 776 (S): CA 57.029 57.029 57.537 -0.508 RESID 776 (S): H 7.550 7.550 7.617 -0.067 RESID 777 (K): HA 3.587 3.587 3.494 0.093 RESID 777 (K): CA 60.436 60.436 59.857 0.579 RESID 777 (K): CB 32.204 32.204 32.105 0.099 RESID 778 (K): N 118.469 118.469 118.887 -0.418 RESID 778 (K): HA 3.764 3.764 3.836 -0.072 RESID 778 (K): CA 59.911 59.911 59.290 0.621 RESID 778 (K): CB 33.685 33.685 31.873 1.812 RESID 778 (K): H 8.151 8.151 8.225 -0.074 RESID 779 (Q): N 117.975 117.975 117.486 0.489 RESID 779 (Q): HA 4.013 4.013 3.924 0.089 RESID 779 (Q): CA 57.909 57.909 59.271 -1.362 RESID 779 (Q): CB 28.560 28.560 28.271 0.288 RESID 779 (Q): H 7.773 7.773 8.465 -0.692 RESID 780 (G): N 108.214 108.214 107.306 0.908 RESID 780 (G): CA 48.011 48.011 46.897 1.114 RESID 780 (G): H 8.273 8.273 8.014 0.259 RESID 781 (K): N 120.027 120.027 122.149 -2.122 RESID 781 (K): HA 3.089 3.089 3.713 -0.624 RESID 781 (K): CA 60.358 60.358 59.848 0.510 RESID 781 (K): CB 31.686 31.686 31.858 -0.172 RESID 781 (K): H 7.307 7.307 8.046 -0.739 RESID 782 (Q): N 117.131 117.131 118.383 -1.252 RESID 782 (Q): HA 3.768 3.768 3.885 -0.117 RESID 782 (Q): CA 59.795 59.795 59.283 0.512 RESID 782 (Q): CB 28.553 28.553 28.677 -0.124 RESID 782 (Q): H 7.227 7.227 8.028 -0.801 RESID 783 (E): N 117.958 117.958 119.653 -1.695 RESID 783 (E): HA 4.203 4.203 4.019 0.184 RESID 783 (E): CA 58.964 58.964 59.182 -0.218 RESID 783 (E): CB 28.959 28.959 29.161 -0.202 RESID 783 (E): H 8.896 8.896 8.612 0.284 RESID 784 (A): N 124.176 124.176 122.493 1.683 RESID 784 (A): HA 4.134 4.134 4.043 0.091 RESID 784 (A): CA 55.215 55.215 55.409 -0.194 RESID 784 (A): CB 17.597 17.597 18.485 -0.888 RESID 784 (A): H 8.532 8.532 8.599 -0.067 RESID 785 (A): N 121.847 121.847 120.965 0.882 RESID 785 (A): HA 4.042 4.042 3.931 0.111 RESID 785 (A): CA 55.169 55.169 55.200 -0.031 RESID 785 (A): CB 18.393 18.393 18.304 0.089 RESID 785 (A): H 8.402 8.402 8.039 0.363 RESID 786 (D): N 120.625 120.625 119.741 0.884 RESID 786 (D): HA 4.152 4.152 4.252 -0.100 RESID 786 (D): CA 58.171 58.171 57.902 0.269 RESID 786 (D): CB 42.516 42.516 40.935 1.581 RESID 786 (D): H 8.524 8.524 8.468 0.056 RESID 787 (A): N 118.408 118.408 121.875 -3.467 RESID 787 (A): HA 3.976 3.976 4.068 -0.092 RESID 787 (A): CA 55.116 55.116 54.968 0.148 RESID 787 (A): CB 18.270 18.270 18.341 -0.071 RESID 787 (A): H 8.191 8.191 8.033 0.158 RESID 788 (A): N 118.510 118.510 121.784 -3.274 RESID 788 (A): HA 3.704 3.704 3.916 -0.212 RESID 788 (A): CA 54.893 54.893 55.000 -0.107 RESID 788 (A): CB 18.573 18.573 17.916 0.657 RESID 788 (A): H 7.533 7.533 8.068 -0.535 RESID 789 (L): N 117.413 117.413 118.441 -1.028 RESID 789 (L): HA 3.690 3.690 3.741 -0.051 RESID 789 (L): CA 58.180 58.180 58.064 0.116 RESID 789 (L): CB 42.104 42.104 41.288 0.816 RESID 789 (L): H 8.520 8.520 8.068 0.452 RESID 790 (R): N 116.360 116.360 119.194 -2.834 RESID 790 (R): HA 3.918 3.918 3.982 -0.064 RESID 790 (R): CA 60.803 60.803 59.444 1.359 RESID 790 (R): CB 29.761 29.761 29.903 -0.142 RESID 790 (R): H 8.293 8.293 7.755 0.538 RESID 791 (V): N 120.700 120.700 120.242 0.458 RESID 791 (V): HA 3.912 3.912 3.726 0.186 RESID 791 (V): CA 66.484 66.484 66.095 0.389 RESID 791 (V): CB 31.736 31.736 31.156 0.580 RESID 791 (V): H 7.455 7.455 7.973 -0.518 RESID 792 (L): N 120.706 120.706 119.685 1.021 RESID 792 (L): HA 4.032 4.032 3.839 0.193 RESID 792 (L): CA 57.867 57.867 58.155 -0.288 RESID 792 (L): CB 42.247 42.247 41.090 1.157 RESID 792 (L): H 8.007 8.007 8.064 -0.057 RESID 793 (I): N 118.876 118.876 118.280 0.596 RESID 793 (I): HA 3.729 3.729 3.667 0.062 RESID 793 (I): CA 65.001 65.001 65.456 -0.455 RESID 793 (I): CB 38.955 38.955 37.584 1.371 RESID 793 (I): H 8.778 8.778 8.619 0.159 RESID 794 (G): N 107.008 107.008 107.725 -0.717 RESID 794 (G): CA 46.633 46.633 47.253 -0.620 RESID 794 (G): H 7.810 7.810 8.229 -0.419 RESID 795 (E): N 119.866 119.866 120.203 -0.337 RESID 795 (E): HA 4.356 4.356 3.916 0.440 RESID 795 (E): CA 57.704 57.704 59.890 -2.186 RESID 795 (E): CB 30.080 30.080 29.371 0.709 RESID 795 (E): H 7.978 7.978 8.635 -0.657 RESID 796 (N): N 118.365 118.365 115.912 2.453 RESID 796 (N): HA 4.782 4.782 4.629 0.153 RESID 796 (N): CA 54.582 54.582 55.202 -0.620 RESID 796 (N): CB 40.045 40.045 38.904 1.141 RESID 796 (N): H 8.053 8.053 7.488 0.565 RESID 797 (E): N 120.368 120.368 119.688 0.680 RESID 797 (E): HA 4.336 4.336 4.197 0.139 RESID 797 (E): CA 57.624 57.624 58.599 -0.975 RESID 797 (E): CB 30.342 30.342 29.796 0.546 RESID 797 (E): H 8.225 8.225 8.470 -0.245 RESID 798 (K): N 120.614 120.614 117.267 3.347 RESID 798 (K): H 8.088 8.088 7.978 0.110 RESID 799 (A): N 124.642 124.642 120.209 4.433 RESID 799 (A): HA 4.441 4.441 4.128 0.313 RESID 799 (A): CA 52.692 52.692 53.770 -1.078 RESID 799 (A): CB 19.617 19.617 17.274 2.343 RESID 799 (A): H 8.138 8.138 7.928 0.210 RESID 800 (E): N 120.408 120.408 115.694 4.714 RESID 800 (E): HA 4.395 4.395 4.418 -0.023 RESID 800 (E): CA 56.810 56.810 55.509 1.301 RESID 800 (E): CB 30.604 30.604 29.590 1.014 RESID 800 (E): H 8.337 8.337 8.397 -0.060 N HA C CA CB H RESID 715 (K): ----- 0.148 ----- 1.283 0.860 ----- RESID 716 (I): -5.659 0.099 ----- 0.520 0.688 0.254 RESID 717 (G): 0.860 ----- ----- -0.385 ----- -0.208 RESID 718 (E): -1.584 0.173 ----- -0.815 0.832 0.315 RESID 719 (L): -0.406 0.040 ----- 0.477 1.451 0.446 RESID 720 (V): -1.606 0.069 ----- -1.296 0.661 -0.184 RESID 721 (R): -1.179 0.201 ----- -0.843 0.114 -0.118 RESID 722 (Y): -0.800 -0.048 ----- -1.047 0.324 0.380 RESID 723 (L): 3.417 -0.118 ----- 0.980 0.040 0.071 RESID 724 (N): -0.379 -0.066 ----- 0.066 -0.403 1.186 RESID 725 (T): -4.480 0.159 ----- -1.117 0.792 0.175 RESID 726 (N): -1.280 0.005 ----- 1.572 -1.870 0.674 RESID 727 (P): ----- -0.254 ----- 0.340 -1.005 ----- RESID 728 (V): -0.058 -0.271 ----- 1.219 0.393 0.467 RESID 729 (G): -1.825 ----- ----- 0.953 ----- -1.171 RESID 730 (G): -0.819 ----- ----- 0.566 ----- 0.473 RESID 731 (L): 0.220 0.021 ----- 0.235 0.694 0.123 RESID 732 (L): -0.056 0.218 ----- 0.239 -0.423 0.241 RESID 733 (E): 1.277 0.324 ----- -0.050 0.000 0.038 RESID 734 (Y): 1.263 0.248 ----- 0.457 -0.356 0.061 RESID 735 (A): 1.249 0.020 ----- 1.089 0.219 0.787 RESID 736 (R): 1.347 0.086 ----- 0.954 0.295 0.204 RESID 737 (S): 1.560 -0.264 ----- 1.195 -0.611 0.226 RESID 738 (H): 1.121 -0.199 ----- 0.701 -0.672 -0.500 RESID 739 (G): -0.071 ----- ----- 1.231 ----- -0.507 RESID 740 (F): -2.026 0.658 ----- -2.088 2.754 0.408 RESID 741 (A): 2.139 0.058 ----- 0.491 -1.243 -0.080 RESID 742 (A): -2.867 0.431 ----- -0.127 0.986 -0.018 RESID 743 (E): -2.826 -0.073 ----- -0.009 0.729 0.517 RESID 744 (F): -1.938 -0.390 ----- 0.071 0.040 -0.016 RESID 745 (K): 1.014 -0.162 ----- 0.783 -2.228 0.978 RESID 746 (L): 4.283 0.213 ----- -0.244 -1.122 0.302 RESID 747 (V): 4.094 -0.317 ----- -0.286 0.190 0.119 RESID 748 (D): -5.592 0.020 ----- 0.892 2.264 -0.245 RESID 749 (Q): -3.213 -0.102 ----- -0.202 1.123 -0.986 RESID 750 (S): -3.912 0.083 ----- -0.538 1.371 0.709 RESID 751 (G): -4.660 ----- ----- -0.323 ----- 0.239 RESID 752 (P): ----- 0.050 ----- 0.520 -0.281 ----- RESID 753 (P): ----- -0.041 ----- 0.625 0.272 ----- RESID 754 (H): -5.066 0.068 ----- -0.573 0.554 -0.531 RESID 755 (E): 2.225 -0.231 ----- 1.653 0.272 0.176 RESID 756 (P): ----- 0.314 ----- 0.450 0.954 ----- RESID 757 (K): -3.095 -0.237 ----- 0.718 0.563 0.343 RESID 758 (F): -5.512 0.048 ----- 0.303 2.698 -0.331 RESID 759 (V): -3.866 0.818 ----- -1.758 2.331 -0.641 RESID 760 (Y): -2.310 0.419 ----- -0.091 5.141 -0.571 RESID 761 (Q): -6.904 -0.764 ----- 1.840 -0.642 0.518 RESID 762 (A): -1.055 0.471 ----- 0.172 0.520 0.642 RESID 763 (K): -5.664 0.349 ----- 0.341 3.425 -0.284 RESID 764 (V): -4.379 -0.308 ----- -0.102 3.604 0.101 RESID 765 (G): 1.496 ----- ----- 0.364 ----- 0.249 RESID 766 (G): ----- ----- ----- 1.023 ----- ----- RESID 767 (R): -2.073 -0.313 ----- 0.754 -0.170 0.179 RESID 768 (W): -4.372 -0.455 ----- 0.225 0.791 -0.832 RESID 769 (F): -6.488 -0.031 ----- 2.073 -0.829 -1.295 RESID 770 (P): ----- -0.017 ----- 2.470 0.017 ----- RESID 771 (A): 4.179 -0.083 ----- 0.168 -1.302 0.992 RESID 772 (V): -2.923 -0.011 ----- -1.110 -0.292 -0.305 RESID 773 (C): -2.151 0.172 ----- 0.113 2.019 -0.020 RESID 774 (A): -3.292 0.126 ----- 0.631 2.415 0.409 RESID 775 (H): ----- -0.090 ----- 0.086 -1.263 ----- RESID 776 (S): -1.889 -0.034 ----- -0.508 ----- -0.067 RESID 777 (K): ----- 0.093 ----- 0.579 0.099 ----- RESID 778 (K): -0.418 -0.072 ----- 0.621 1.812 -0.074 RESID 779 (Q): 0.489 0.089 ----- -1.362 0.288 -0.692 RESID 780 (G): 0.908 ----- ----- 1.114 ----- 0.259 RESID 781 (K): -2.122 -0.624 ----- 0.510 -0.172 -0.739 RESID 782 (Q): -1.252 -0.117 ----- 0.512 -0.124 -0.801 RESID 783 (E): -1.695 0.184 ----- -0.218 -0.202 0.284 RESID 784 (A): 1.683 0.091 ----- -0.194 -0.888 -0.067 RESID 785 (A): 0.882 0.111 ----- -0.031 0.089 0.363 RESID 786 (D): 0.884 -0.100 ----- 0.269 1.581 0.056 RESID 787 (A): -3.467 -0.092 ----- 0.148 -0.071 0.158 RESID 788 (A): -3.274 -0.212 ----- -0.107 0.657 -0.535 RESID 789 (L): -1.028 -0.051 ----- 0.116 0.816 0.452 RESID 790 (R): -2.834 -0.064 ----- 1.359 -0.142 0.538 RESID 791 (V): 0.458 0.186 ----- 0.389 0.580 -0.518 RESID 792 (L): 1.021 0.193 ----- -0.288 1.157 -0.057 RESID 793 (I): 0.596 0.062 ----- -0.455 1.371 0.159 RESID 794 (G): -0.717 ----- ----- -0.620 ----- -0.419 RESID 795 (E): -0.337 0.440 ----- -2.186 0.709 -0.657 RESID 796 (N): 2.453 0.153 ----- -0.620 1.141 0.565 RESID 797 (E): 0.680 0.139 ----- -0.975 0.546 -0.245 RESID 798 (K): 3.347 ----- ----- ----- ----- 0.110 RESID 799 (A): 4.433 0.313 ----- -1.078 2.343 0.210 RESID 800 (E): 4.714 -0.023 ----- 1.301 1.014 -0.060 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 78 Average Difference: 0.920 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: -0.023 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 86 Average Difference: -0.208 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 76 Average Difference: -0.527 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 78 Average Difference: -0.027 +/- 0.491 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 120.961 -0.312 RESID 713 (V): HA 4.120 4.120 4.240 -0.120 RESID 713 (V): CA 63.009 63.009 60.296 2.713 RESID 713 (V): CB 32.747 32.747 33.128 -0.381 RESID 713 (V): H 8.051 8.051 7.675 0.376 RESID 715 (K): HA 4.481 4.481 4.432 0.049 RESID 715 (K): CA 56.754 56.754 56.216 0.538 RESID 715 (K): CB 33.015 33.015 32.550 0.465 RESID 716 (I): N 121.593 121.593 118.155 3.438 RESID 716 (I): HA 4.099 4.099 3.785 0.314 RESID 716 (I): CA 62.829 62.829 64.215 -1.386 RESID 716 (I): CB 38.166 38.166 36.810 1.356 RESID 716 (I): H 8.406 8.406 8.261 0.145 RESID 717 (G): N 108.628 108.628 105.696 2.932 RESID 717 (G): CA 46.674 46.674 46.881 -0.207 RESID 717 (G): H 8.476 8.476 8.804 -0.328 RESID 718 (E): N 119.944 119.944 122.173 -2.229 RESID 718 (E): HA 4.277 4.277 4.203 0.074 RESID 718 (E): CA 58.187 58.187 58.747 -0.560 RESID 718 (E): CB 30.037 30.037 29.556 0.481 RESID 718 (E): H 8.055 8.055 7.729 0.326 RESID 719 (L): N 118.538 118.538 119.706 -1.168 RESID 719 (L): HA 4.378 4.378 4.257 0.121 RESID 719 (L): CA 57.342 57.342 57.276 0.065 RESID 719 (L): CB 42.040 42.040 40.649 1.391 RESID 719 (L): H 8.098 8.098 8.168 -0.070 RESID 720 (V): N 117.613 117.613 118.653 -1.040 RESID 720 (V): HA 3.704 3.704 3.654 0.050 RESID 720 (V): CA 65.619 65.619 67.133 -1.514 RESID 720 (V): CB 31.924 31.924 31.187 0.737 RESID 720 (V): H 7.838 7.838 7.669 0.169 RESID 721 (R): N 118.905 118.905 118.170 0.735 RESID 721 (R): HA 4.179 4.179 4.198 -0.019 RESID 721 (R): CA 58.420 58.420 58.904 -0.484 RESID 721 (R): CB 29.587 29.587 29.407 0.180 RESID 721 (R): H 7.614 7.614 7.516 0.098 RESID 722 (Y): N 117.574 117.574 117.941 -0.367 RESID 722 (Y): HA 4.349 4.349 4.340 0.009 RESID 722 (Y): CA 60.065 60.065 60.769 -0.704 RESID 722 (Y): CB 38.831 38.831 38.283 0.548 RESID 722 (Y): H 7.885 7.885 7.339 0.546 RESID 723 (L): N 120.520 120.520 117.181 3.339 RESID 723 (L): HA 3.995 3.995 4.085 -0.090 RESID 723 (L): CA 57.555 57.555 56.970 0.585 RESID 723 (L): CB 42.038 42.038 41.837 0.201 RESID 723 (L): H 7.794 7.794 7.631 0.163 RESID 724 (N): N 115.161 115.161 115.817 -0.656 RESID 724 (N): HA 4.612 4.612 4.648 -0.036 RESID 724 (N): CA 55.237 55.237 55.222 0.015 RESID 724 (N): CB 39.277 39.277 39.044 0.233 RESID 724 (N): H 8.892 8.892 7.681 1.211 RESID 725 (T): N 110.273 110.273 115.024 -4.751 RESID 725 (T): HA 4.527 4.527 4.274 0.253 RESID 725 (T): CA 62.903 62.903 64.484 -1.581 RESID 725 (T): CB 70.619 70.619 69.592 1.027 RESID 725 (T): H 7.874 7.874 7.968 -0.094 RESID 726 (N): N 117.048 117.048 118.081 -1.033 RESID 726 (N): HA 5.139 5.139 5.106 0.033 RESID 726 (N): CA 51.838 51.838 50.536 1.302 RESID 726 (N): CB 37.907 37.907 39.975 -2.068 RESID 726 (N): H 8.613 8.613 7.945 0.668 RESID 727 (P): HA 4.064 4.064 4.397 -0.333 RESID 727 (P): CA 65.509 65.509 65.174 0.335 RESID 727 (P): CB 31.445 31.445 32.565 -1.120 RESID 728 (V): N 118.643 118.643 119.030 -0.387 RESID 728 (V): HA 3.400 3.400 3.662 -0.262 RESID 728 (V): CA 67.566 67.566 66.295 1.271 RESID 728 (V): CB 31.426 31.426 31.034 0.392 RESID 728 (V): H 8.182 8.182 7.570 0.612 RESID 729 (G): N 105.307 105.307 107.175 -1.868 RESID 729 (G): CA 47.650 47.650 46.662 0.988 RESID 729 (G): H 7.297 7.297 8.275 -0.978 RESID 730 (G): N 109.038 109.038 109.878 -0.840 RESID 730 (G): CA 46.692 46.692 46.110 0.582 RESID 730 (G): H 8.080 8.080 7.686 0.394 RESID 731 (L): N 123.822 123.822 123.525 0.297 RESID 731 (L): HA 4.036 4.036 4.012 0.024 RESID 731 (L): CA 57.596 57.596 57.531 0.065 RESID 731 (L): CB 42.215 42.215 41.592 0.624 RESID 731 (L): H 8.287 8.287 8.387 -0.100 RESID 732 (L): N 118.759 118.759 118.597 0.162 RESID 732 (L): HA 4.086 4.086 3.890 0.196 RESID 732 (L): CA 58.508 58.508 58.132 0.376 RESID 732 (L): CB 40.983 40.983 41.446 -0.463 RESID 732 (L): H 8.412 8.412 7.957 0.455 RESID 733 (E): N 121.155 121.155 120.340 0.815 RESID 733 (E): HA 4.273 4.273 3.933 0.340 RESID 733 (E): CA 59.073 59.073 59.181 -0.108 RESID 733 (E): CB 28.980 28.980 28.998 -0.018 RESID 733 (E): H 8.003 8.003 8.103 -0.100 RESID 734 (Y): N 122.518 122.518 120.837 1.681 RESID 734 (Y): HA 4.181 4.181 3.901 0.280 RESID 734 (Y): CA 61.959 61.959 61.290 0.669 RESID 734 (Y): CB 37.844 37.844 38.221 -0.377 RESID 734 (Y): H 8.419 8.419 8.306 0.113 RESID 735 (A): N 122.353 122.353 121.403 0.950 RESID 735 (A): HA 3.812 3.812 3.688 0.124 RESID 735 (A): CA 56.172 56.172 54.949 1.224 RESID 735 (A): CB 18.833 18.833 18.559 0.274 RESID 735 (A): H 8.777 8.777 7.791 0.986 RESID 736 (R): N 118.852 118.852 117.869 0.983 RESID 736 (R): HA 4.173 4.173 4.022 0.151 RESID 736 (R): CA 59.523 59.523 58.719 0.803 RESID 736 (R): CB 30.156 30.156 29.779 0.377 RESID 736 (R): H 8.570 8.570 8.495 0.075 RESID 737 (S): N 115.125 115.125 112.391 2.734 RESID 737 (S): HA 4.149 4.149 4.382 -0.233 RESID 737 (S): CA 61.300 61.300 59.812 1.488 RESID 737 (S): CB 63.166 63.166 63.595 -0.429 RESID 737 (S): H 8.257 8.257 7.823 0.434 RESID 738 (H): N 117.591 117.591 117.305 0.286 RESID 738 (H): HA 4.340 4.340 4.696 -0.356 RESID 738 (H): CA 57.008 57.008 55.310 1.698 RESID 738 (H): CB 30.530 30.530 31.119 -0.589 RESID 738 (H): H 7.300 7.300 7.565 -0.265 RESID 739 (G): N 107.604 107.604 107.620 -0.016 RESID 739 (G): CA 46.131 46.131 45.217 0.914 RESID 739 (G): H 7.638 7.638 7.874 -0.236 RESID 740 (F): N 118.114 118.114 120.488 -2.374 RESID 740 (F): HA 5.187 5.187 4.455 0.732 RESID 740 (F): CA 54.403 54.403 57.016 -2.613 RESID 740 (F): CB 42.982 42.982 40.035 2.946 RESID 740 (F): H 8.138 8.138 7.882 0.256 RESID 741 (A): N 122.577 122.577 123.179 -0.602 RESID 741 (A): HA 4.655 4.655 4.457 0.198 RESID 741 (A): CA 51.271 51.271 50.622 0.649 RESID 741 (A): CB 19.976 19.976 19.549 0.427 RESID 741 (A): H 8.550 8.550 8.529 0.021 RESID 742 (A): N 124.016 124.016 129.023 -5.007 RESID 742 (A): HA 4.906 4.906 4.868 0.038 RESID 742 (A): CA 51.029 51.029 51.266 -0.237 RESID 742 (A): CB 20.360 20.360 19.516 0.844 RESID 742 (A): H 8.511 8.511 8.658 -0.147 RESID 743 (E): N 120.968 120.968 123.314 -2.346 RESID 743 (E): HA 4.550 4.550 4.585 -0.035 RESID 743 (E): CA 54.766 54.766 54.939 -0.173 RESID 743 (E): CB 33.989 33.989 33.692 0.297 RESID 743 (E): H 8.628 8.628 8.649 -0.021 RESID 744 (F): N 120.078 120.078 122.960 -2.882 RESID 744 (F): HA 4.815 4.815 5.201 -0.386 RESID 744 (F): CA 57.171 57.171 57.127 0.044 RESID 744 (F): CB 40.375 40.375 39.883 0.492 RESID 744 (F): H 8.792 8.792 8.879 -0.087 RESID 745 (K): N 124.937 124.937 123.890 1.047 RESID 745 (K): HA 4.593 4.593 4.801 -0.208 RESID 745 (K): CA 55.070 55.070 54.492 0.578 RESID 745 (K): CB 33.545 33.545 35.221 -1.676 RESID 745 (K): H 9.180 9.180 8.180 1.000 RESID 746 (L): N 129.002 129.002 125.683 3.319 RESID 746 (L): HA 3.924 3.924 3.701 0.223 RESID 746 (L): CA 54.698 54.698 54.750 -0.052 RESID 746 (L): CB 40.579 40.579 42.019 -1.440 RESID 746 (L): H 8.687 8.687 8.456 0.231 RESID 747 (V): N 131.114 131.114 127.587 3.527 RESID 747 (V): HA 3.745 3.745 3.995 -0.250 RESID 747 (V): CA 64.134 64.134 64.036 0.098 RESID 747 (V): CB 32.971 32.971 32.340 0.631 RESID 747 (V): H 9.033 9.033 9.104 -0.071 RESID 748 (D): N 113.346 113.346 115.820 -2.474 RESID 748 (D): HA 4.784 4.784 4.774 0.010 RESID 748 (D): CA 54.334 54.334 54.009 0.325 RESID 748 (D): CB 46.191 46.191 43.675 2.515 RESID 748 (D): H 7.426 7.426 7.562 -0.136 RESID 749 (Q): N 120.867 120.867 121.991 -1.124 RESID 749 (Q): HA 5.070 5.070 4.925 0.145 RESID 749 (Q): CA 54.603 54.603 55.044 -0.440 RESID 749 (Q): CB 31.923 31.923 30.744 1.179 RESID 749 (Q): H 7.647 7.647 8.488 -0.841 RESID 750 (S): N 119.661 119.661 124.684 -5.023 RESID 750 (S): HA 4.791 4.791 4.716 0.075 RESID 750 (S): CA 57.575 57.575 57.960 -0.385 RESID 750 (S): CB 65.910 65.910 64.419 1.491 RESID 750 (S): H 8.891 8.891 8.908 -0.017 RESID 751 (G): N 106.531 106.531 112.337 -5.806 RESID 751 (G): CA 44.214 44.214 44.727 -0.513 RESID 751 (G): H 8.183 8.183 7.998 0.185 RESID 752 (P): HA 4.848 4.848 4.684 0.164 RESID 752 (P): CA 61.538 61.538 61.172 0.366 RESID 752 (P): CB 30.898 30.898 30.664 0.234 RESID 753 (P): HA 4.226 4.226 4.214 0.012 RESID 753 (P): CA 65.345 65.345 64.950 0.395 RESID 753 (P): CB 31.907 31.907 31.462 0.445 RESID 754 (H): N 109.780 109.780 112.477 -2.697 RESID 754 (H): HA 4.758 4.758 4.751 0.007 RESID 754 (H): CA 56.229 56.229 56.184 0.045 RESID 754 (H): CB 30.494 30.494 29.877 0.617 RESID 754 (H): H 7.707 7.707 8.182 -0.475 RESID 755 (E): N 122.843 122.843 120.624 2.219 RESID 755 (E): HA 4.612 4.612 4.792 -0.180 RESID 755 (E): CA 54.649 54.649 53.693 0.956 RESID 755 (E): CB 30.813 30.813 31.222 -0.409 RESID 755 (E): H 7.404 7.404 7.496 -0.092 RESID 756 (P): HA 4.617 4.617 4.205 0.412 RESID 756 (P): CA 63.116 63.116 62.740 0.376 RESID 756 (P): CB 33.251 33.251 30.748 2.503 RESID 757 (K): N 119.032 119.032 125.288 -6.256 RESID 757 (K): HA 4.604 4.604 4.397 0.207 RESID 757 (K): CA 55.644 55.644 55.662 -0.018 RESID 757 (K): CB 35.196 35.196 33.148 2.048 RESID 757 (K): H 8.195 8.195 7.719 0.476 RESID 758 (F): N 120.288 120.288 126.213 -5.925 RESID 758 (F): HA 5.040 5.040 4.711 0.329 RESID 758 (F): CA 56.816 56.816 57.240 -0.424 RESID 758 (F): CB 43.300 43.300 40.378 2.922 RESID 758 (F): H 8.844 8.844 9.253 -0.409 RESID 759 (V): N 121.385 121.385 123.296 -1.911 RESID 759 (V): HA 5.392 5.392 4.674 0.718 RESID 759 (V): CA 60.650 60.650 61.694 -1.044 RESID 759 (V): CB 33.238 33.238 31.111 2.127 RESID 759 (V): H 8.609 8.609 9.269 -0.660 RESID 760 (Y): N 126.374 126.374 128.570 -2.196 RESID 760 (Y): HA 5.797 5.797 5.254 0.543 RESID 760 (Y): CA 56.920 56.920 56.935 -0.015 RESID 760 (Y): CB 46.853 46.853 42.425 4.428 RESID 760 (Y): H 8.903 8.903 9.387 -0.484 RESID 761 (Q): N 115.228 115.228 122.200 -6.972 RESID 761 (Q): HA 4.824 4.824 5.638 -0.814 RESID 761 (Q): CA 55.526 55.526 53.441 2.085 RESID 761 (Q): CB 33.318 33.318 33.953 -0.635 RESID 761 (Q): H 9.016 9.016 8.516 0.500 RESID 762 (A): N 128.023 128.023 129.111 -1.088 RESID 762 (A): HA 5.181 5.181 4.414 0.767 RESID 762 (A): CA 50.875 50.875 51.000 -0.125 RESID 762 (A): CB 20.151 20.151 19.383 0.768 RESID 762 (A): H 9.500 9.500 8.904 0.596 RESID 763 (K): N 122.022 122.022 127.374 -5.352 RESID 763 (K): HA 4.864 4.864 4.321 0.543 RESID 763 (K): CA 55.145 55.145 54.834 0.311 RESID 763 (K): CB 36.456 36.456 33.086 3.370 RESID 763 (K): H 8.347 8.347 8.811 -0.464 RESID 764 (V): N 123.980 123.980 127.587 -3.607 RESID 764 (V): HA 4.627 4.627 4.237 0.390 RESID 764 (V): CA 60.966 60.966 60.222 0.744 RESID 764 (V): CB 34.820 34.820 30.790 4.030 RESID 764 (V): H 8.703 8.703 8.819 -0.116 RESID 765 (G): N 119.292 119.292 117.809 1.483 RESID 765 (G): CA 46.623 46.623 46.333 0.290 RESID 765 (G): H 9.151 9.151 9.165 -0.014 RESID 766 (G): CA 45.190 45.190 44.706 0.484 RESID 767 (R): N 119.571 119.571 122.122 -2.551 RESID 767 (R): HA 4.393 4.393 4.665 -0.272 RESID 767 (R): CA 55.349 55.349 55.149 0.200 RESID 767 (R): CB 32.319 32.319 31.594 0.725 RESID 767 (R): H 7.595 7.595 7.663 -0.068 RESID 768 (W): N 122.976 122.976 125.660 -2.684 RESID 768 (W): HA 4.570 4.570 5.128 -0.558 RESID 768 (W): CA 56.466 56.466 56.130 0.336 RESID 768 (W): CB 30.218 30.218 29.710 0.508 RESID 768 (W): H 8.056 8.056 8.967 -0.911 RESID 769 (F): N 116.997 116.997 122.584 -5.587 RESID 769 (F): HA 4.750 4.750 4.814 -0.064 RESID 769 (F): CA 57.729 57.729 55.667 2.062 RESID 769 (F): CB 39.297 39.297 40.209 -0.912 RESID 769 (F): H 7.532 7.532 8.633 -1.101 RESID 770 (P): HA 4.724 4.724 4.737 -0.013 RESID 770 (P): CA 64.299 64.299 61.886 2.413 RESID 770 (P): CB 33.775 33.775 33.777 -0.002 RESID 771 (A): N 125.979 125.979 122.733 3.246 RESID 771 (A): HA 5.234 5.234 5.168 0.066 RESID 771 (A): CA 50.642 50.642 50.443 0.199 RESID 771 (A): CB 19.655 19.655 19.606 0.049 RESID 771 (A): H 9.069 9.069 8.214 0.855 RESID 772 (V): N 113.901 113.901 119.482 -5.581 RESID 772 (V): HA 4.811 4.811 4.883 -0.072 RESID 772 (V): CA 59.149 59.149 59.918 -0.769 RESID 772 (V): CB 35.246 35.246 34.852 0.394 RESID 772 (V): H 9.024 9.024 9.083 -0.059 RESID 773 (C): N 119.222 119.222 118.777 0.445 RESID 773 (C): HA 5.607 5.607 5.713 -0.106 RESID 773 (C): CA 56.758 56.758 55.999 0.759 RESID 773 (C): CB 29.841 29.841 29.409 0.432 RESID 773 (C): H 8.597 8.597 8.354 0.243 RESID 774 (A): N 124.328 124.328 127.838 -3.510 RESID 774 (A): HA 4.803 4.803 4.655 0.148 RESID 774 (A): CA 51.231 51.231 50.396 0.835 RESID 774 (A): CB 24.125 24.125 22.475 1.650 RESID 774 (A): H 9.238 9.238 8.896 0.342 RESID 775 (H): HA 5.256 5.256 4.751 0.505 RESID 775 (H): CA 56.529 56.529 55.803 0.725 RESID 775 (H): CB 30.133 30.133 29.508 0.625 RESID 776 (S): N 110.366 110.366 114.670 -4.304 RESID 776 (S): HA 4.766 4.766 4.921 -0.155 RESID 776 (S): CA 57.029 57.029 57.641 -0.612 RESID 776 (S): H 7.550 7.550 7.682 -0.132 RESID 777 (K): HA 3.587 3.587 3.629 -0.042 RESID 777 (K): CA 60.436 60.436 59.870 0.566 RESID 777 (K): CB 32.204 32.204 32.087 0.117 RESID 778 (K): N 118.469 118.469 117.805 0.664 RESID 778 (K): HA 3.764 3.764 3.903 -0.139 RESID 778 (K): CA 59.911 59.911 59.016 0.895 RESID 778 (K): CB 33.685 33.685 31.625 2.060 RESID 778 (K): H 8.151 8.151 8.268 -0.117 RESID 779 (Q): N 117.975 117.975 118.727 -0.752 RESID 779 (Q): HA 4.013 4.013 4.051 -0.038 RESID 779 (Q): CA 57.909 57.909 58.792 -0.883 RESID 779 (Q): CB 28.560 28.560 27.955 0.605 RESID 779 (Q): H 7.773 7.773 8.320 -0.547 RESID 780 (G): N 108.214 108.214 107.843 0.371 RESID 780 (G): CA 48.011 48.011 47.027 0.984 RESID 780 (G): H 8.273 8.273 8.584 -0.311 RESID 781 (K): N 120.027 120.027 121.979 -1.952 RESID 781 (K): HA 3.089 3.089 3.676 -0.587 RESID 781 (K): CA 60.358 60.358 59.584 0.774 RESID 781 (K): CB 31.686 31.686 31.870 -0.184 RESID 781 (K): H 7.307 7.307 7.344 -0.037 RESID 782 (Q): N 117.131 117.131 118.610 -1.479 RESID 782 (Q): HA 3.768 3.768 3.864 -0.096 RESID 782 (Q): CA 59.795 59.795 59.294 0.501 RESID 782 (Q): CB 28.553 28.553 28.651 -0.098 RESID 782 (Q): H 7.227 7.227 8.154 -0.927 RESID 783 (E): N 117.958 117.958 119.418 -1.460 RESID 783 (E): HA 4.203 4.203 4.004 0.199 RESID 783 (E): CA 58.964 58.964 59.261 -0.297 RESID 783 (E): CB 28.959 28.959 29.155 -0.196 RESID 783 (E): H 8.896 8.896 8.683 0.213 RESID 784 (A): N 124.176 124.176 122.279 1.897 RESID 784 (A): HA 4.134 4.134 4.041 0.093 RESID 784 (A): CA 55.215 55.215 55.346 -0.132 RESID 784 (A): CB 17.597 17.597 18.453 -0.856 RESID 784 (A): H 8.532 8.532 7.978 0.554 RESID 785 (A): N 121.847 121.847 120.678 1.169 RESID 785 (A): HA 4.042 4.042 4.021 0.021 RESID 785 (A): CA 55.169 55.169 55.256 -0.087 RESID 785 (A): CB 18.393 18.393 18.234 0.159 RESID 785 (A): H 8.402 8.402 8.147 0.255 RESID 786 (D): N 120.625 120.625 119.950 0.675 RESID 786 (D): HA 4.152 4.152 4.257 -0.105 RESID 786 (D): CA 58.171 58.171 57.726 0.445 RESID 786 (D): CB 42.516 42.516 40.880 1.636 RESID 786 (D): H 8.524 8.524 8.254 0.270 RESID 787 (A): N 118.408 118.408 121.634 -3.226 RESID 787 (A): HA 3.976 3.976 4.073 -0.097 RESID 787 (A): CA 55.116 55.116 54.943 0.173 RESID 787 (A): CB 18.270 18.270 18.365 -0.095 RESID 787 (A): H 8.191 8.191 8.061 0.130 RESID 788 (A): N 118.510 118.510 121.682 -3.172 RESID 788 (A): HA 3.704 3.704 4.060 -0.356 RESID 788 (A): CA 54.893 54.893 55.002 -0.109 RESID 788 (A): CB 18.573 18.573 18.037 0.536 RESID 788 (A): H 7.533 7.533 8.089 -0.556 RESID 789 (L): N 117.413 117.413 117.826 -0.413 RESID 789 (L): HA 3.690 3.690 3.784 -0.094 RESID 789 (L): CA 58.180 58.180 57.641 0.539 RESID 789 (L): CB 42.104 42.104 41.178 0.926 RESID 789 (L): H 8.520 8.520 7.787 0.733 RESID 790 (R): N 116.360 116.360 119.251 -2.891 RESID 790 (R): HA 3.918 3.918 4.038 -0.120 RESID 790 (R): CA 60.803 60.803 58.377 2.426 RESID 790 (R): CB 29.761 29.761 29.057 0.704 RESID 790 (R): H 8.293 8.293 7.713 0.580 RESID 791 (V): N 120.700 120.700 119.880 0.820 RESID 791 (V): HA 3.912 3.912 3.625 0.287 RESID 791 (V): CA 66.484 66.484 66.204 0.281 RESID 791 (V): CB 31.736 31.736 31.461 0.275 RESID 791 (V): H 7.455 7.455 7.864 -0.409 RESID 792 (L): N 120.706 120.706 119.860 0.846 RESID 792 (L): HA 4.032 4.032 3.928 0.104 RESID 792 (L): CA 57.867 57.867 57.809 0.058 RESID 792 (L): CB 42.247 42.247 41.403 0.844 RESID 792 (L): H 8.007 8.007 7.440 0.567 RESID 793 (I): N 118.876 118.876 119.362 -0.486 RESID 793 (I): HA 3.729 3.729 3.601 0.128 RESID 793 (I): CA 65.001 65.001 65.300 -0.299 RESID 793 (I): CB 38.955 38.955 37.675 1.280 RESID 793 (I): H 8.778 8.778 8.522 0.256 RESID 794 (G): N 107.008 107.008 105.597 1.411 RESID 794 (G): CA 46.633 46.633 46.732 -0.099 RESID 794 (G): H 7.810 7.810 8.316 -0.506 RESID 795 (E): N 119.866 119.866 121.279 -1.413 RESID 795 (E): HA 4.356 4.356 4.188 0.168 RESID 795 (E): CA 57.704 57.704 58.306 -0.602 RESID 795 (E): CB 30.080 30.080 29.863 0.217 RESID 795 (E): H 7.978 7.978 7.604 0.374 RESID 796 (N): N 118.365 118.365 116.603 1.762 RESID 796 (N): HA 4.782 4.782 4.767 0.015 RESID 796 (N): CA 54.582 54.582 53.904 0.678 RESID 796 (N): CB 40.045 40.045 39.184 0.861 RESID 796 (N): H 8.053 8.053 8.208 -0.155 RESID 797 (E): N 120.368 120.368 120.751 -0.383 RESID 797 (E): HA 4.336 4.336 4.023 0.313 RESID 797 (E): CA 57.624 57.624 59.539 -1.915 RESID 797 (E): CB 30.342 30.342 29.887 0.455 RESID 797 (E): H 8.225 8.225 7.719 0.506 RESID 798 (K): N 120.614 120.614 118.997 1.617 RESID 798 (K): H 8.088 8.088 8.263 -0.175 RESID 799 (A): N 124.642 124.642 124.228 0.414 RESID 799 (A): HA 4.441 4.441 4.515 -0.074 RESID 799 (A): CA 52.692 52.692 51.660 1.032 RESID 799 (A): CB 19.617 19.617 20.285 -0.668 RESID 799 (A): H 8.138 8.138 7.425 0.713 RESID 800 (E): N 120.408 120.408 118.252 2.156 RESID 800 (E): HA 4.395 4.395 4.398 -0.003 RESID 800 (E): CA 56.810 56.810 57.231 -0.421 RESID 800 (E): CB 30.604 30.604 29.939 0.666 RESID 800 (E): H 8.337 8.337 8.617 -0.280 N HA C CA CB H RESID 715 (K): ----- 0.049 ----- 0.538 0.465 ----- RESID 716 (I): 3.438 0.314 ----- -1.386 1.356 0.145 RESID 717 (G): 2.932 ----- ----- -0.207 ----- -0.328 RESID 718 (E): -2.229 0.074 ----- -0.560 0.481 0.326 RESID 719 (L): -1.168 0.121 ----- 0.065 1.391 -0.070 RESID 720 (V): -1.040 0.050 ----- -1.514 0.737 0.169 RESID 721 (R): 0.735 -0.019 ----- -0.484 0.180 0.098 RESID 722 (Y): -0.367 0.009 ----- -0.704 0.548 0.546 RESID 723 (L): 3.339 -0.090 ----- 0.585 0.201 0.163 RESID 724 (N): -0.656 -0.036 ----- 0.015 0.233 1.211 RESID 725 (T): -4.751 0.253 ----- -1.581 1.027 -0.094 RESID 726 (N): -1.033 0.033 ----- 1.302 -2.068 0.668 RESID 727 (P): ----- -0.333 ----- 0.335 -1.120 ----- RESID 728 (V): -0.387 -0.262 ----- 1.271 0.392 0.612 RESID 729 (G): -1.868 ----- ----- 0.988 ----- -0.978 RESID 730 (G): -0.840 ----- ----- 0.582 ----- 0.394 RESID 731 (L): 0.297 0.024 ----- 0.065 0.624 -0.100 RESID 732 (L): 0.162 0.196 ----- 0.376 -0.463 0.455 RESID 733 (E): 0.815 0.340 ----- -0.108 -0.018 -0.100 RESID 734 (Y): 1.681 0.280 ----- 0.669 -0.377 0.113 RESID 735 (A): 0.950 0.124 ----- 1.224 0.274 0.986 RESID 736 (R): 0.983 0.151 ----- 0.803 0.377 0.075 RESID 737 (S): 2.734 -0.233 ----- 1.488 -0.429 0.434 RESID 738 (H): 0.286 -0.356 ----- 1.698 -0.589 -0.265 RESID 739 (G): -0.016 ----- ----- 0.914 ----- -0.236 RESID 740 (F): -2.374 0.732 ----- -2.613 2.946 0.256 RESID 741 (A): -0.602 0.198 ----- 0.649 0.427 0.021 RESID 742 (A): -5.007 0.038 ----- -0.237 0.844 -0.147 RESID 743 (E): -2.346 -0.035 ----- -0.173 0.297 -0.021 RESID 744 (F): -2.882 -0.386 ----- 0.044 0.492 -0.087 RESID 745 (K): 1.047 -0.208 ----- 0.578 -1.676 1.000 RESID 746 (L): 3.319 0.223 ----- -0.052 -1.440 0.231 RESID 747 (V): 3.527 -0.250 ----- 0.098 0.631 -0.071 RESID 748 (D): -2.474 0.010 ----- 0.325 2.515 -0.136 RESID 749 (Q): -1.124 0.145 ----- -0.440 1.179 -0.841 RESID 750 (S): -5.023 0.075 ----- -0.385 1.491 -0.017 RESID 751 (G): -5.806 ----- ----- -0.513 ----- 0.185 RESID 752 (P): ----- 0.164 ----- 0.366 0.234 ----- RESID 753 (P): ----- 0.012 ----- 0.395 0.445 ----- RESID 754 (H): -2.697 0.007 ----- 0.045 0.617 -0.475 RESID 755 (E): 2.219 -0.180 ----- 0.956 -0.409 -0.092 RESID 756 (P): ----- 0.412 ----- 0.376 2.503 ----- RESID 757 (K): -6.256 0.207 ----- -0.018 2.048 0.476 RESID 758 (F): -5.925 0.329 ----- -0.424 2.922 -0.409 RESID 759 (V): -1.911 0.718 ----- -1.044 2.127 -0.660 RESID 760 (Y): -2.196 0.543 ----- -0.015 4.428 -0.484 RESID 761 (Q): -6.972 -0.814 ----- 2.085 -0.635 0.500 RESID 762 (A): -1.088 0.767 ----- -0.125 0.768 0.596 RESID 763 (K): -5.352 0.543 ----- 0.311 3.370 -0.464 RESID 764 (V): -3.607 0.390 ----- 0.744 4.030 -0.116 RESID 765 (G): 1.483 ----- ----- 0.290 ----- -0.014 RESID 766 (G): ----- ----- ----- 0.484 ----- ----- RESID 767 (R): -2.551 -0.272 ----- 0.200 0.725 -0.068 RESID 768 (W): -2.684 -0.558 ----- 0.336 0.508 -0.911 RESID 769 (F): -5.587 -0.064 ----- 2.062 -0.912 -1.101 RESID 770 (P): ----- -0.013 ----- 2.413 -0.002 ----- RESID 771 (A): 3.246 0.066 ----- 0.199 0.049 0.855 RESID 772 (V): -5.581 -0.072 ----- -0.769 0.394 -0.059 RESID 773 (C): 0.445 -0.106 ----- 0.759 0.432 0.243 RESID 774 (A): -3.510 0.148 ----- 0.835 1.650 0.342 RESID 775 (H): ----- 0.505 ----- 0.725 0.625 ----- RESID 776 (S): -4.304 -0.155 ----- -0.612 ----- -0.132 RESID 777 (K): ----- -0.042 ----- 0.566 0.117 ----- RESID 778 (K): 0.664 -0.139 ----- 0.895 2.060 -0.117 RESID 779 (Q): -0.752 -0.038 ----- -0.883 0.605 -0.547 RESID 780 (G): 0.371 ----- ----- 0.984 ----- -0.311 RESID 781 (K): -1.952 -0.587 ----- 0.774 -0.184 -0.037 RESID 782 (Q): -1.479 -0.096 ----- 0.501 -0.098 -0.927 RESID 783 (E): -1.460 0.199 ----- -0.297 -0.196 0.213 RESID 784 (A): 1.897 0.093 ----- -0.132 -0.856 0.554 RESID 785 (A): 1.169 0.021 ----- -0.087 0.159 0.255 RESID 786 (D): 0.675 -0.105 ----- 0.445 1.636 0.270 RESID 787 (A): -3.226 -0.097 ----- 0.173 -0.095 0.130 RESID 788 (A): -3.172 -0.356 ----- -0.109 0.536 -0.556 RESID 789 (L): -0.413 -0.094 ----- 0.539 0.926 0.733 RESID 790 (R): -2.891 -0.120 ----- 2.426 0.704 0.580 RESID 791 (V): 0.820 0.287 ----- 0.281 0.275 -0.409 RESID 792 (L): 0.846 0.104 ----- 0.058 0.844 0.567 RESID 793 (I): -0.486 0.128 ----- -0.299 1.280 0.256 RESID 794 (G): 1.411 ----- ----- -0.099 ----- -0.506 RESID 795 (E): -1.413 0.168 ----- -0.602 0.217 0.374 RESID 796 (N): 1.762 0.015 ----- 0.678 0.861 -0.155 RESID 797 (E): -0.383 0.313 ----- -1.915 0.455 0.506 RESID 798 (K): 1.617 ----- ----- ----- ----- -0.175 RESID 799 (A): 0.414 -0.074 ----- 1.032 -0.668 0.713 RESID 800 (E): 2.156 -0.003 ----- -0.421 0.666 -0.280 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 78 Average Difference: 0.932 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 95 Average Difference: -0.044 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 86 Average Difference: -0.249 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 76 Average Difference: -0.601 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 78 Average Difference: -0.053 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 123.616 -2.967 RESID 713 (V): HA 4.120 4.120 3.976 0.144 RESID 713 (V): CA 63.009 63.009 62.346 0.663 RESID 713 (V): CB 32.747 32.747 33.803 -1.056 RESID 713 (V): H 8.051 8.051 8.426 -0.375 RESID 715 (K): HA 4.481 4.481 4.239 0.242 RESID 715 (K): CA 56.754 56.754 56.542 0.212 RESID 715 (K): CB 33.015 33.015 32.532 0.483 RESID 716 (I): N 121.593 121.593 128.683 -7.090 RESID 716 (I): HA 4.099 4.099 3.952 0.147 RESID 716 (I): CA 62.829 62.829 62.944 -0.115 RESID 716 (I): CB 38.166 38.166 36.804 1.362 RESID 716 (I): H 8.406 8.406 8.680 -0.274 RESID 717 (G): N 108.628 108.628 107.852 0.776 RESID 717 (G): CA 46.674 46.674 47.077 -0.403 RESID 717 (G): H 8.476 8.476 8.685 -0.209 RESID 718 (E): N 119.944 119.944 121.343 -1.399 RESID 718 (E): HA 4.277 4.277 4.106 0.171 RESID 718 (E): CA 58.187 58.187 58.884 -0.697 RESID 718 (E): CB 30.037 30.037 29.133 0.905 RESID 718 (E): H 8.055 8.055 7.797 0.258 RESID 719 (L): N 118.538 118.538 118.127 0.411 RESID 719 (L): HA 4.378 4.378 4.417 -0.039 RESID 719 (L): CA 57.342 57.342 56.844 0.498 RESID 719 (L): CB 42.040 42.040 40.628 1.412 RESID 719 (L): H 8.098 8.098 7.533 0.565 RESID 720 (V): N 117.613 117.613 119.152 -1.539 RESID 720 (V): HA 3.704 3.704 3.716 -0.012 RESID 720 (V): CA 65.619 65.619 66.518 -0.899 RESID 720 (V): CB 31.924 31.924 31.433 0.490 RESID 720 (V): H 7.838 7.838 7.693 0.145 RESID 721 (R): N 118.905 118.905 119.801 -0.896 RESID 721 (R): HA 4.179 4.179 3.969 0.210 RESID 721 (R): CA 58.420 58.420 59.203 -0.783 RESID 721 (R): CB 29.587 29.587 29.289 0.298 RESID 721 (R): H 7.614 7.614 7.652 -0.038 RESID 722 (Y): N 117.574 117.574 118.836 -1.262 RESID 722 (Y): HA 4.349 4.349 4.325 0.024 RESID 722 (Y): CA 60.065 60.065 60.840 -0.775 RESID 722 (Y): CB 38.831 38.831 38.169 0.662 RESID 722 (Y): H 7.885 7.885 7.342 0.543 RESID 723 (L): N 120.520 120.520 116.743 3.777 RESID 723 (L): HA 3.995 3.995 4.052 -0.057 RESID 723 (L): CA 57.555 57.555 56.636 0.919 RESID 723 (L): CB 42.038 42.038 41.879 0.159 RESID 723 (L): H 7.794 7.794 7.537 0.257 RESID 724 (N): N 115.161 115.161 114.988 0.173 RESID 724 (N): HA 4.612 4.612 4.698 -0.086 RESID 724 (N): CA 55.237 55.237 55.274 -0.037 RESID 724 (N): CB 39.277 39.277 39.435 -0.158 RESID 724 (N): H 8.892 8.892 7.663 1.229 RESID 725 (T): N 110.273 110.273 115.546 -5.273 RESID 725 (T): HA 4.527 4.527 4.317 0.210 RESID 725 (T): CA 62.903 62.903 65.028 -2.125 RESID 725 (T): CB 70.619 70.619 69.625 0.994 RESID 725 (T): H 7.874 7.874 8.065 -0.191 RESID 726 (N): N 117.048 117.048 117.500 -0.452 RESID 726 (N): HA 5.139 5.139 5.113 0.026 RESID 726 (N): CA 51.838 51.838 50.556 1.282 RESID 726 (N): CB 37.907 37.907 39.585 -1.678 RESID 726 (N): H 8.613 8.613 7.993 0.620 RESID 727 (P): HA 4.064 4.064 4.376 -0.312 RESID 727 (P): CA 65.509 65.509 65.069 0.440 RESID 727 (P): CB 31.445 31.445 32.571 -1.126 RESID 728 (V): N 118.643 118.643 118.466 0.177 RESID 728 (V): HA 3.400 3.400 3.657 -0.257 RESID 728 (V): CA 67.566 67.566 66.518 1.048 RESID 728 (V): CB 31.426 31.426 30.986 0.440 RESID 728 (V): H 8.182 8.182 7.888 0.294 RESID 729 (G): N 105.307 105.307 106.632 -1.325 RESID 729 (G): CA 47.650 47.650 46.902 0.748 RESID 729 (G): H 7.297 7.297 7.943 -0.646 RESID 730 (G): N 109.038 109.038 109.356 -0.318 RESID 730 (G): CA 46.692 46.692 45.814 0.878 RESID 730 (G): H 8.080 8.080 7.141 0.939 RESID 731 (L): N 123.822 123.822 123.616 0.206 RESID 731 (L): HA 4.036 4.036 4.021 0.015 RESID 731 (L): CA 57.596 57.596 57.426 0.170 RESID 731 (L): CB 42.215 42.215 41.526 0.689 RESID 731 (L): H 8.287 8.287 8.357 -0.070 RESID 732 (L): N 118.759 118.759 117.553 1.206 RESID 732 (L): HA 4.086 4.086 3.886 0.200 RESID 732 (L): CA 58.508 58.508 58.177 0.331 RESID 732 (L): CB 40.983 40.983 41.672 -0.689 RESID 732 (L): H 8.412 8.412 8.288 0.124 RESID 733 (E): N 121.155 121.155 119.277 1.878 RESID 733 (E): HA 4.273 4.273 3.996 0.277 RESID 733 (E): CA 59.073 59.073 58.759 0.314 RESID 733 (E): CB 28.980 28.980 29.144 -0.164 RESID 733 (E): H 8.003 8.003 7.765 0.238 RESID 734 (Y): N 122.518 122.518 122.874 -0.356 RESID 734 (Y): HA 4.181 4.181 3.953 0.228 RESID 734 (Y): CA 61.959 61.959 61.546 0.413 RESID 734 (Y): CB 37.844 37.844 38.270 -0.426 RESID 734 (Y): H 8.419 8.419 8.457 -0.038 RESID 735 (A): N 122.353 122.353 121.340 1.013 RESID 735 (A): HA 3.812 3.812 3.817 -0.005 RESID 735 (A): CA 56.172 56.172 55.069 1.103 RESID 735 (A): CB 18.833 18.833 18.551 0.282 RESID 735 (A): H 8.777 8.777 7.747 1.030 RESID 736 (R): N 118.852 118.852 118.158 0.694 RESID 736 (R): HA 4.173 4.173 4.043 0.130 RESID 736 (R): CA 59.523 59.523 58.611 0.912 RESID 736 (R): CB 30.156 30.156 29.787 0.369 RESID 736 (R): H 8.570 8.570 7.830 0.740 RESID 737 (S): N 115.125 115.125 113.682 1.443 RESID 737 (S): HA 4.149 4.149 4.304 -0.155 RESID 737 (S): CA 61.300 61.300 60.460 0.840 RESID 737 (S): CB 63.166 63.166 63.479 -0.313 RESID 737 (S): H 8.257 8.257 8.204 0.053 RESID 738 (H): N 117.591 117.591 116.750 0.841 RESID 738 (H): HA 4.340 4.340 4.551 -0.211 RESID 738 (H): CA 57.008 57.008 56.206 0.802 RESID 738 (H): CB 30.530 30.530 30.809 -0.279 RESID 738 (H): H 7.300 7.300 7.771 -0.471 RESID 739 (G): N 107.604 107.604 108.273 -0.669 RESID 739 (G): CA 46.131 46.131 45.303 0.827 RESID 739 (G): H 7.638 7.638 7.966 -0.328 RESID 740 (F): N 118.114 118.114 120.172 -2.058 RESID 740 (F): HA 5.187 5.187 4.591 0.596 RESID 740 (F): CA 54.403 54.403 56.229 -1.826 RESID 740 (F): CB 42.982 42.982 40.230 2.752 RESID 740 (F): H 8.138 8.138 7.811 0.327 RESID 741 (A): N 122.577 122.577 120.087 2.490 RESID 741 (A): HA 4.655 4.655 4.653 0.002 RESID 741 (A): CA 51.271 51.271 50.827 0.444 RESID 741 (A): CB 19.976 19.976 21.471 -1.495 RESID 741 (A): H 8.550 8.550 8.620 -0.070 RESID 742 (A): N 124.016 124.016 126.527 -2.511 RESID 742 (A): HA 4.906 4.906 5.196 -0.290 RESID 742 (A): CA 51.029 51.029 50.376 0.653 RESID 742 (A): CB 20.360 20.360 20.606 -0.246 RESID 742 (A): H 8.511 8.511 8.472 0.039 RESID 743 (E): N 120.968 120.968 122.272 -1.304 RESID 743 (E): HA 4.550 4.550 4.583 -0.033 RESID 743 (E): CA 54.766 54.766 54.881 -0.115 RESID 743 (E): CB 33.989 33.989 32.683 1.306 RESID 743 (E): H 8.628 8.628 8.372 0.256 RESID 744 (F): N 120.078 120.078 120.562 -0.484 RESID 744 (F): HA 4.815 4.815 5.254 -0.439 RESID 744 (F): CA 57.171 57.171 57.092 0.079 RESID 744 (F): CB 40.375 40.375 41.166 -0.791 RESID 744 (F): H 8.792 8.792 8.809 -0.017 RESID 745 (K): N 124.937 124.937 124.071 0.866 RESID 745 (K): HA 4.593 4.593 4.872 -0.279 RESID 745 (K): CA 55.070 55.070 54.620 0.451 RESID 745 (K): CB 33.545 33.545 35.800 -2.255 RESID 745 (K): H 9.180 9.180 8.408 0.772 RESID 746 (L): N 129.002 129.002 127.156 1.846 RESID 746 (L): HA 3.924 3.924 3.639 0.285 RESID 746 (L): CA 54.698 54.698 55.263 -0.565 RESID 746 (L): CB 40.579 40.579 41.869 -1.290 RESID 746 (L): H 8.687 8.687 8.747 -0.060 RESID 747 (V): N 131.114 131.114 126.778 4.336 RESID 747 (V): HA 3.745 3.745 4.050 -0.305 RESID 747 (V): CA 64.134 64.134 63.659 0.475 RESID 747 (V): CB 32.971 32.971 32.838 0.133 RESID 747 (V): H 9.033 9.033 9.067 -0.034 RESID 748 (D): N 113.346 113.346 117.165 -3.819 RESID 748 (D): HA 4.784 4.784 4.852 -0.068 RESID 748 (D): CA 54.334 54.334 53.500 0.834 RESID 748 (D): CB 46.191 46.191 44.171 2.020 RESID 748 (D): H 7.426 7.426 7.555 -0.129 RESID 749 (Q): N 120.867 120.867 122.493 -1.626 RESID 749 (Q): HA 5.070 5.070 4.994 0.076 RESID 749 (Q): CA 54.603 54.603 55.011 -0.408 RESID 749 (Q): CB 31.923 31.923 31.062 0.861 RESID 749 (Q): H 7.647 7.647 8.435 -0.788 RESID 750 (S): N 119.661 119.661 121.870 -2.209 RESID 750 (S): HA 4.791 4.791 4.721 0.070 RESID 750 (S): CA 57.575 57.575 57.091 0.484 RESID 750 (S): CB 65.910 65.910 64.937 0.973 RESID 750 (S): H 8.891 8.891 8.633 0.258 RESID 751 (G): N 106.531 106.531 108.948 -2.417 RESID 751 (G): CA 44.214 44.214 44.536 -0.322 RESID 751 (G): H 8.183 8.183 8.151 0.032 RESID 752 (P): HA 4.848 4.848 4.859 -0.011 RESID 752 (P): CA 61.538 61.538 61.022 0.516 RESID 752 (P): CB 30.898 30.898 31.313 -0.415 RESID 753 (P): HA 4.226 4.226 4.333 -0.107 RESID 753 (P): CA 65.345 65.345 64.486 0.859 RESID 753 (P): CB 31.907 31.907 31.628 0.279 RESID 754 (H): N 109.780 109.780 115.511 -5.731 RESID 754 (H): HA 4.758 4.758 4.598 0.160 RESID 754 (H): CA 56.229 56.229 57.363 -1.134 RESID 754 (H): CB 30.494 30.494 29.773 0.721 RESID 754 (H): H 7.707 7.707 8.267 -0.560 RESID 755 (E): N 122.843 122.843 120.299 2.544 RESID 755 (E): HA 4.612 4.612 4.700 -0.088 RESID 755 (E): CA 54.649 54.649 53.078 1.571 RESID 755 (E): CB 30.813 30.813 30.392 0.421 RESID 755 (E): H 7.404 7.404 7.810 -0.406 RESID 756 (P): HA 4.617 4.617 4.327 0.290 RESID 756 (P): CA 63.116 63.116 62.652 0.464 RESID 756 (P): CB 33.251 33.251 32.016 1.235 RESID 757 (K): N 119.032 119.032 124.817 -5.785 RESID 757 (K): HA 4.604 4.604 4.723 -0.119 RESID 757 (K): CA 55.644 55.644 55.049 0.595 RESID 757 (K): CB 35.196 35.196 33.882 1.314 RESID 757 (K): H 8.195 8.195 8.817 -0.622 RESID 758 (F): N 120.288 120.288 126.498 -6.210 RESID 758 (F): HA 5.040 5.040 4.863 0.177 RESID 758 (F): CA 56.816 56.816 57.177 -0.361 RESID 758 (F): CB 43.300 43.300 40.035 3.265 RESID 758 (F): H 8.844 8.844 9.522 -0.678 RESID 759 (V): N 121.385 121.385 124.872 -3.487 RESID 759 (V): HA 5.392 5.392 4.654 0.738 RESID 759 (V): CA 60.650 60.650 62.290 -1.640 RESID 759 (V): CB 33.238 33.238 31.392 1.846 RESID 759 (V): H 8.609 8.609 9.259 -0.650 RESID 760 (Y): N 126.374 126.374 128.766 -2.392 RESID 760 (Y): HA 5.797 5.797 5.183 0.614 RESID 760 (Y): CA 56.920 56.920 56.943 -0.023 RESID 760 (Y): CB 46.853 46.853 42.312 4.541 RESID 760 (Y): H 8.903 8.903 9.391 -0.488 RESID 761 (Q): N 115.228 115.228 123.828 -8.600 RESID 761 (Q): HA 4.824 4.824 5.649 -0.825 RESID 761 (Q): CA 55.526 55.526 53.514 2.011 RESID 761 (Q): CB 33.318 33.318 33.341 -0.023 RESID 761 (Q): H 9.016 9.016 8.365 0.651 RESID 762 (A): N 128.023 128.023 130.027 -2.004 RESID 762 (A): HA 5.181 5.181 4.464 0.717 RESID 762 (A): CA 50.875 50.875 50.882 -0.007 RESID 762 (A): CB 20.151 20.151 19.730 0.421 RESID 762 (A): H 9.500 9.500 8.821 0.679 RESID 763 (K): N 122.022 122.022 127.078 -5.056 RESID 763 (K): HA 4.864 4.864 4.549 0.315 RESID 763 (K): CA 55.145 55.145 54.621 0.524 RESID 763 (K): CB 36.456 36.456 33.658 2.798 RESID 763 (K): H 8.347 8.347 8.706 -0.359 RESID 764 (V): N 123.980 123.980 128.029 -4.049 RESID 764 (V): HA 4.627 4.627 4.853 -0.226 RESID 764 (V): CA 60.966 60.966 60.699 0.267 RESID 764 (V): CB 34.820 34.820 31.634 3.186 RESID 764 (V): H 8.703 8.703 8.555 0.148 RESID 765 (G): N 119.292 119.292 117.586 1.706 RESID 765 (G): CA 46.623 46.623 46.218 0.405 RESID 765 (G): H 9.151 9.151 8.958 0.193 RESID 766 (G): CA 45.190 45.190 44.476 0.714 RESID 767 (R): N 119.571 119.571 120.958 -1.387 RESID 767 (R): HA 4.393 4.393 4.724 -0.331 RESID 767 (R): CA 55.349 55.349 54.372 0.977 RESID 767 (R): CB 32.319 32.319 31.593 0.726 RESID 767 (R): H 7.595 7.595 7.603 -0.008 RESID 768 (W): N 122.976 122.976 125.453 -2.477 RESID 768 (W): HA 4.570 4.570 5.083 -0.513 RESID 768 (W): CA 56.466 56.466 56.174 0.292 RESID 768 (W): CB 30.218 30.218 29.939 0.279 RESID 768 (W): H 8.056 8.056 8.884 -0.828 RESID 769 (F): N 116.997 116.997 122.896 -5.899 RESID 769 (F): HA 4.750 4.750 4.753 -0.003 RESID 769 (F): CA 57.729 57.729 56.041 1.688 RESID 769 (F): CB 39.297 39.297 39.877 -0.580 RESID 769 (F): H 7.532 7.532 8.789 -1.257 RESID 770 (P): HA 4.724 4.724 4.753 -0.029 RESID 770 (P): CA 64.299 64.299 61.737 2.562 RESID 770 (P): CB 33.775 33.775 33.690 0.085 RESID 771 (A): N 125.979 125.979 121.361 4.618 RESID 771 (A): HA 5.234 5.234 5.016 0.218 RESID 771 (A): CA 50.642 50.642 50.676 -0.034 RESID 771 (A): CB 19.655 19.655 19.506 0.149 RESID 771 (A): H 9.069 9.069 8.311 0.758 RESID 772 (V): N 113.901 113.901 119.458 -5.557 RESID 772 (V): HA 4.811 4.811 4.896 -0.085 RESID 772 (V): CA 59.149 59.149 59.948 -0.799 RESID 772 (V): CB 35.246 35.246 34.681 0.565 RESID 772 (V): H 9.024 9.024 9.112 -0.088 RESID 773 (C): N 119.222 119.222 118.168 1.054 RESID 773 (C): HA 5.607 5.607 5.711 -0.104 RESID 773 (C): CA 56.758 56.758 55.527 1.231 RESID 773 (C): CB 29.841 29.841 28.666 1.175 RESID 773 (C): H 8.597 8.597 8.450 0.147 RESID 774 (A): N 124.328 124.328 127.144 -2.816 RESID 774 (A): HA 4.803 4.803 4.768 0.035 RESID 774 (A): CA 51.231 51.231 50.432 0.799 RESID 774 (A): CB 24.125 24.125 22.136 1.989 RESID 774 (A): H 9.238 9.238 8.656 0.582 RESID 775 (H): HA 5.256 5.256 4.899 0.357 RESID 775 (H): CA 56.529 56.529 55.849 0.680 RESID 775 (H): CB 30.133 30.133 29.588 0.545 RESID 776 (S): N 110.366 110.366 112.794 -2.428 RESID 776 (S): HA 4.766 4.766 4.731 0.035 RESID 776 (S): CA 57.029 57.029 56.570 0.459 RESID 776 (S): H 7.550 7.550 7.460 0.090 RESID 777 (K): HA 3.587 3.587 3.563 0.024 RESID 777 (K): CA 60.436 60.436 59.544 0.892 RESID 777 (K): CB 32.204 32.204 31.869 0.335 RESID 778 (K): N 118.469 118.469 116.063 2.406 RESID 778 (K): HA 3.764 3.764 3.837 -0.073 RESID 778 (K): CA 59.911 59.911 58.743 1.168 RESID 778 (K): CB 33.685 33.685 31.509 2.176 RESID 778 (K): H 8.151 8.151 8.146 0.005 RESID 779 (Q): N 117.975 117.975 119.490 -1.515 RESID 779 (Q): HA 4.013 4.013 4.038 -0.025 RESID 779 (Q): CA 57.909 57.909 58.330 -0.421 RESID 779 (Q): CB 28.560 28.560 28.477 0.082 RESID 779 (Q): H 7.773 7.773 7.256 0.517 RESID 780 (G): N 108.214 108.214 108.445 -0.231 RESID 780 (G): CA 48.011 48.011 47.171 0.840 RESID 780 (G): H 8.273 8.273 8.299 -0.026 RESID 781 (K): N 120.027 120.027 121.477 -1.450 RESID 781 (K): HA 3.089 3.089 3.450 -0.361 RESID 781 (K): CA 60.358 60.358 59.476 0.882 RESID 781 (K): CB 31.686 31.686 31.684 0.002 RESID 781 (K): H 7.307 7.307 7.105 0.202 RESID 782 (Q): N 117.131 117.131 118.603 -1.472 RESID 782 (Q): HA 3.768 3.768 3.828 -0.060 RESID 782 (Q): CA 59.795 59.795 59.209 0.586 RESID 782 (Q): CB 28.553 28.553 28.609 -0.056 RESID 782 (Q): H 7.227 7.227 7.343 -0.116 RESID 783 (E): N 117.958 117.958 119.330 -1.372 RESID 783 (E): HA 4.203 4.203 4.010 0.193 RESID 783 (E): CA 58.964 58.964 59.156 -0.192 RESID 783 (E): CB 28.959 28.959 29.058 -0.099 RESID 783 (E): H 8.896 8.896 8.810 0.086 RESID 784 (A): N 124.176 124.176 122.484 1.692 RESID 784 (A): HA 4.134 4.134 4.063 0.071 RESID 784 (A): CA 55.215 55.215 55.392 -0.177 RESID 784 (A): CB 17.597 17.597 18.484 -0.887 RESID 784 (A): H 8.532 8.532 8.054 0.478 RESID 785 (A): N 121.847 121.847 120.545 1.302 RESID 785 (A): HA 4.042 4.042 4.021 0.021 RESID 785 (A): CA 55.169 55.169 55.169 -0.000 RESID 785 (A): CB 18.393 18.393 18.250 0.142 RESID 785 (A): H 8.402 8.402 8.011 0.391 RESID 786 (D): N 120.625 120.625 120.134 0.491 RESID 786 (D): HA 4.152 4.152 4.264 -0.112 RESID 786 (D): CA 58.171 58.171 57.903 0.268 RESID 786 (D): CB 42.516 42.516 40.949 1.567 RESID 786 (D): H 8.524 8.524 8.470 0.054 RESID 787 (A): N 118.408 118.408 121.665 -3.257 RESID 787 (A): HA 3.976 3.976 4.103 -0.127 RESID 787 (A): CA 55.116 55.116 54.879 0.237 RESID 787 (A): CB 18.270 18.270 18.365 -0.095 RESID 787 (A): H 8.191 8.191 8.311 -0.120 RESID 788 (A): N 118.510 118.510 122.133 -3.623 RESID 788 (A): HA 3.704 3.704 4.054 -0.350 RESID 788 (A): CA 54.893 54.893 55.041 -0.148 RESID 788 (A): CB 18.573 18.573 17.999 0.574 RESID 788 (A): H 7.533 7.533 8.005 -0.472 RESID 789 (L): N 117.413 117.413 118.495 -1.082 RESID 789 (L): HA 3.690 3.690 3.789 -0.099 RESID 789 (L): CA 58.180 58.180 57.576 0.604 RESID 789 (L): CB 42.104 42.104 41.264 0.840 RESID 789 (L): H 8.520 8.520 8.198 0.322 RESID 790 (R): N 116.360 116.360 119.725 -3.365 RESID 790 (R): HA 3.918 3.918 4.055 -0.137 RESID 790 (R): CA 60.803 60.803 58.566 2.237 RESID 790 (R): CB 29.761 29.761 29.046 0.715 RESID 790 (R): H 8.293 8.293 8.099 0.194 RESID 791 (V): N 120.700 120.700 120.021 0.679 RESID 791 (V): HA 3.912 3.912 3.701 0.211 RESID 791 (V): CA 66.484 66.484 66.217 0.267 RESID 791 (V): CB 31.736 31.736 31.099 0.637 RESID 791 (V): H 7.455 7.455 8.026 -0.571 RESID 792 (L): N 120.706 120.706 120.013 0.693 RESID 792 (L): HA 4.032 4.032 3.863 0.169 RESID 792 (L): CA 57.867 57.867 58.194 -0.327 RESID 792 (L): CB 42.247 42.247 41.063 1.184 RESID 792 (L): H 8.007 8.007 8.043 -0.036 RESID 793 (I): N 118.876 118.876 119.203 -0.327 RESID 793 (I): HA 3.729 3.729 3.587 0.142 RESID 793 (I): CA 65.001 65.001 65.767 -0.766 RESID 793 (I): CB 38.955 38.955 37.609 1.346 RESID 793 (I): H 8.778 8.778 8.719 0.059 RESID 794 (G): N 107.008 107.008 107.175 -0.167 RESID 794 (G): CA 46.633 46.633 47.007 -0.374 RESID 794 (G): H 7.810 7.810 8.296 -0.486 RESID 795 (E): N 119.866 119.866 121.711 -1.845 RESID 795 (E): HA 4.356 4.356 4.058 0.298 RESID 795 (E): CA 57.704 57.704 58.925 -1.220 RESID 795 (E): CB 30.080 30.080 29.494 0.586 RESID 795 (E): H 7.978 7.978 8.239 -0.261 RESID 796 (N): N 118.365 118.365 118.229 0.136 RESID 796 (N): HA 4.782 4.782 4.523 0.259 RESID 796 (N): CA 54.582 54.582 56.089 -1.507 RESID 796 (N): CB 40.045 40.045 38.559 1.486 RESID 796 (N): H 8.053 8.053 8.371 -0.319 RESID 797 (E): N 120.368 120.368 118.045 2.323 RESID 797 (E): HA 4.336 4.336 4.138 0.198 RESID 797 (E): CA 57.624 57.624 58.212 -0.589 RESID 797 (E): CB 30.342 30.342 29.475 0.867 RESID 797 (E): H 8.225 8.225 7.992 0.233 RESID 798 (K): N 120.614 120.614 116.683 3.931 RESID 798 (K): H 8.088 8.088 7.489 0.599 RESID 799 (A): N 124.642 124.642 122.182 2.460 RESID 799 (A): HA 4.441 4.441 4.444 -0.003 RESID 799 (A): CA 52.692 52.692 52.890 -0.198 RESID 799 (A): CB 19.617 19.617 20.118 -0.501 RESID 799 (A): H 8.138 8.138 7.665 0.473 RESID 800 (E): N 120.408 120.408 120.393 0.015 RESID 800 (E): HA 4.395 4.395 4.133 0.262 RESID 800 (E): CA 56.810 56.810 56.886 -0.076 RESID 800 (E): CB 30.604 30.604 28.337 2.267 RESID 800 (E): H 8.337 8.337 8.205 0.132 N HA C CA CB H RESID 715 (K): ----- 0.242 ----- 0.212 0.483 ----- RESID 716 (I): -7.090 0.147 ----- -0.115 1.362 -0.274 RESID 717 (G): 0.776 ----- ----- -0.403 ----- -0.209 RESID 718 (E): -1.399 0.171 ----- -0.697 0.905 0.258 RESID 719 (L): 0.411 -0.039 ----- 0.498 1.412 0.565 RESID 720 (V): -1.539 -0.012 ----- -0.899 0.490 0.145 RESID 721 (R): -0.896 0.210 ----- -0.783 0.298 -0.038 RESID 722 (Y): -1.262 0.024 ----- -0.775 0.662 0.543 RESID 723 (L): 3.777 -0.057 ----- 0.919 0.159 0.257 RESID 724 (N): 0.173 -0.086 ----- -0.037 -0.158 1.229 RESID 725 (T): -5.273 0.210 ----- -2.125 0.994 -0.191 RESID 726 (N): -0.452 0.026 ----- 1.282 -1.678 0.620 RESID 727 (P): ----- -0.312 ----- 0.440 -1.126 ----- RESID 728 (V): 0.177 -0.257 ----- 1.048 0.440 0.294 RESID 729 (G): -1.325 ----- ----- 0.748 ----- -0.646 RESID 730 (G): -0.318 ----- ----- 0.878 ----- 0.939 RESID 731 (L): 0.206 0.015 ----- 0.170 0.689 -0.070 RESID 732 (L): 1.206 0.200 ----- 0.331 -0.689 0.124 RESID 733 (E): 1.878 0.277 ----- 0.314 -0.164 0.238 RESID 734 (Y): -0.356 0.228 ----- 0.413 -0.426 -0.038 RESID 735 (A): 1.013 -0.005 ----- 1.103 0.282 1.030 RESID 736 (R): 0.694 0.130 ----- 0.912 0.369 0.740 RESID 737 (S): 1.443 -0.155 ----- 0.840 -0.313 0.053 RESID 738 (H): 0.841 -0.211 ----- 0.802 -0.279 -0.471 RESID 739 (G): -0.669 ----- ----- 0.827 ----- -0.328 RESID 740 (F): -2.058 0.596 ----- -1.826 2.752 0.327 RESID 741 (A): 2.490 0.002 ----- 0.444 -1.495 -0.070 RESID 742 (A): -2.511 -0.290 ----- 0.653 -0.246 0.039 RESID 743 (E): -1.304 -0.033 ----- -0.115 1.306 0.256 RESID 744 (F): -0.484 -0.439 ----- 0.079 -0.791 -0.017 RESID 745 (K): 0.866 -0.279 ----- 0.451 -2.255 0.772 RESID 746 (L): 1.846 0.285 ----- -0.565 -1.290 -0.060 RESID 747 (V): 4.336 -0.305 ----- 0.475 0.133 -0.034 RESID 748 (D): -3.819 -0.068 ----- 0.834 2.020 -0.129 RESID 749 (Q): -1.626 0.076 ----- -0.408 0.861 -0.788 RESID 750 (S): -2.209 0.070 ----- 0.484 0.973 0.258 RESID 751 (G): -2.417 ----- ----- -0.322 ----- 0.032 RESID 752 (P): ----- -0.011 ----- 0.516 -0.415 ----- RESID 753 (P): ----- -0.107 ----- 0.859 0.279 ----- RESID 754 (H): -5.731 0.160 ----- -1.134 0.721 -0.560 RESID 755 (E): 2.544 -0.088 ----- 1.571 0.421 -0.406 RESID 756 (P): ----- 0.290 ----- 0.464 1.235 ----- RESID 757 (K): -5.785 -0.119 ----- 0.595 1.314 -0.622 RESID 758 (F): -6.210 0.177 ----- -0.361 3.265 -0.678 RESID 759 (V): -3.487 0.738 ----- -1.640 1.846 -0.650 RESID 760 (Y): -2.392 0.614 ----- -0.023 4.541 -0.488 RESID 761 (Q): -8.600 -0.825 ----- 2.011 -0.023 0.651 RESID 762 (A): -2.004 0.717 ----- -0.007 0.421 0.679 RESID 763 (K): -5.056 0.315 ----- 0.524 2.798 -0.359 RESID 764 (V): -4.049 -0.226 ----- 0.267 3.186 0.148 RESID 765 (G): 1.706 ----- ----- 0.405 ----- 0.193 RESID 766 (G): ----- ----- ----- 0.714 ----- ----- RESID 767 (R): -1.387 -0.331 ----- 0.977 0.726 -0.008 RESID 768 (W): -2.477 -0.513 ----- 0.292 0.279 -0.828 RESID 769 (F): -5.899 -0.003 ----- 1.688 -0.580 -1.257 RESID 770 (P): ----- -0.029 ----- 2.562 0.085 ----- RESID 771 (A): 4.618 0.218 ----- -0.034 0.149 0.758 RESID 772 (V): -5.557 -0.085 ----- -0.799 0.565 -0.088 RESID 773 (C): 1.054 -0.104 ----- 1.231 1.175 0.147 RESID 774 (A): -2.816 0.035 ----- 0.799 1.989 0.582 RESID 775 (H): ----- 0.357 ----- 0.680 0.545 ----- RESID 776 (S): -2.428 0.035 ----- 0.459 ----- 0.090 RESID 777 (K): ----- 0.024 ----- 0.892 0.335 ----- RESID 778 (K): 2.406 -0.073 ----- 1.168 2.176 0.005 RESID 779 (Q): -1.515 -0.025 ----- -0.421 0.082 0.517 RESID 780 (G): -0.231 ----- ----- 0.840 ----- -0.026 RESID 781 (K): -1.450 -0.361 ----- 0.882 0.002 0.202 RESID 782 (Q): -1.472 -0.060 ----- 0.586 -0.056 -0.116 RESID 783 (E): -1.372 0.193 ----- -0.192 -0.099 0.086 RESID 784 (A): 1.692 0.071 ----- -0.177 -0.887 0.478 RESID 785 (A): 1.302 0.021 ----- -0.000 0.142 0.391 RESID 786 (D): 0.491 -0.112 ----- 0.268 1.567 0.054 RESID 787 (A): -3.257 -0.127 ----- 0.237 -0.095 -0.120 RESID 788 (A): -3.623 -0.350 ----- -0.148 0.574 -0.472 RESID 789 (L): -1.082 -0.099 ----- 0.604 0.840 0.322 RESID 790 (R): -3.365 -0.137 ----- 2.237 0.715 0.194 RESID 791 (V): 0.679 0.211 ----- 0.267 0.637 -0.571 RESID 792 (L): 0.693 0.169 ----- -0.327 1.184 -0.036 RESID 793 (I): -0.327 0.142 ----- -0.766 1.346 0.059 RESID 794 (G): -0.167 ----- ----- -0.374 ----- -0.486 RESID 795 (E): -1.845 0.298 ----- -1.220 0.586 -0.261 RESID 796 (N): 0.136 0.259 ----- -1.507 1.486 -0.319 RESID 797 (E): 2.323 0.198 ----- -0.589 0.867 0.233 RESID 798 (K): 3.931 ----- ----- ----- ----- 0.599 RESID 799 (A): 2.460 -0.003 ----- -0.198 -0.501 0.473 RESID 800 (E): 0.015 0.262 ----- -0.076 2.267 0.132 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 78 Average Difference: 0.966 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 95 Average Difference: -0.024 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 86 Average Difference: -0.248 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 76 Average Difference: -0.557 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 78 Average Difference: -0.046 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 120.033 0.616 RESID 713 (V): HA 4.120 4.120 4.370 -0.250 RESID 713 (V): CA 63.009 63.009 61.678 1.331 RESID 713 (V): CB 32.747 32.747 35.433 -2.686 RESID 713 (V): H 8.051 8.051 8.204 -0.153 RESID 715 (K): HA 4.481 4.481 4.487 -0.006 RESID 715 (K): CA 56.754 56.754 55.761 0.994 RESID 715 (K): CB 33.015 33.015 32.177 0.838 RESID 716 (I): N 121.593 121.593 120.719 0.874 RESID 716 (I): HA 4.099 4.099 3.886 0.213 RESID 716 (I): CA 62.829 62.829 63.083 -0.254 RESID 716 (I): CB 38.166 38.166 37.012 1.154 RESID 716 (I): H 8.406 8.406 7.978 0.428 RESID 717 (G): N 108.628 108.628 106.636 1.992 RESID 717 (G): CA 46.674 46.674 46.842 -0.168 RESID 717 (G): H 8.476 8.476 8.722 -0.246 RESID 718 (E): N 119.944 119.944 121.092 -1.148 RESID 718 (E): HA 4.277 4.277 4.188 0.089 RESID 718 (E): CA 58.187 58.187 58.414 -0.227 RESID 718 (E): CB 30.037 30.037 29.551 0.486 RESID 718 (E): H 8.055 8.055 8.003 0.052 RESID 719 (L): N 118.538 118.538 119.824 -1.286 RESID 719 (L): HA 4.378 4.378 4.313 0.065 RESID 719 (L): CA 57.342 57.342 57.353 -0.011 RESID 719 (L): CB 42.040 42.040 41.067 0.973 RESID 719 (L): H 8.098 8.098 7.464 0.634 RESID 720 (V): N 117.613 117.613 117.718 -0.105 RESID 720 (V): HA 3.704 3.704 3.607 0.097 RESID 720 (V): CA 65.619 65.619 66.334 -0.715 RESID 720 (V): CB 31.924 31.924 31.309 0.615 RESID 720 (V): H 7.838 7.838 7.546 0.292 RESID 721 (R): N 118.905 118.905 120.138 -1.233 RESID 721 (R): HA 4.179 4.179 3.925 0.254 RESID 721 (R): CA 58.420 58.420 59.371 -0.951 RESID 721 (R): CB 29.587 29.587 29.656 -0.069 RESID 721 (R): H 7.614 7.614 7.499 0.115 RESID 722 (Y): N 117.574 117.574 118.733 -1.159 RESID 722 (Y): HA 4.349 4.349 4.279 0.070 RESID 722 (Y): CA 60.065 60.065 61.325 -1.260 RESID 722 (Y): CB 38.831 38.831 38.282 0.548 RESID 722 (Y): H 7.885 7.885 7.554 0.331 RESID 723 (L): N 120.520 120.520 117.755 2.765 RESID 723 (L): HA 3.995 3.995 3.995 0.000 RESID 723 (L): CA 57.555 57.555 57.131 0.424 RESID 723 (L): CB 42.038 42.038 41.567 0.471 RESID 723 (L): H 7.794 7.794 7.415 0.379 RESID 724 (N): N 115.161 115.161 115.535 -0.374 RESID 724 (N): HA 4.612 4.612 4.616 -0.004 RESID 724 (N): CA 55.237 55.237 55.462 -0.225 RESID 724 (N): CB 39.277 39.277 38.393 0.884 RESID 724 (N): H 8.892 8.892 7.690 1.202 RESID 725 (T): N 110.273 110.273 114.382 -4.109 RESID 725 (T): HA 4.527 4.527 4.323 0.204 RESID 725 (T): CA 62.903 62.903 64.726 -1.823 RESID 725 (T): CB 70.619 70.619 69.603 1.016 RESID 725 (T): H 7.874 7.874 7.711 0.163 RESID 726 (N): N 117.048 117.048 118.325 -1.277 RESID 726 (N): HA 5.139 5.139 5.111 0.028 RESID 726 (N): CA 51.838 51.838 50.559 1.279 RESID 726 (N): CB 37.907 37.907 39.735 -1.828 RESID 726 (N): H 8.613 8.613 7.679 0.934 RESID 727 (P): HA 4.064 4.064 4.385 -0.321 RESID 727 (P): CA 65.509 65.509 65.256 0.253 RESID 727 (P): CB 31.445 31.445 32.375 -0.930 RESID 728 (V): N 118.643 118.643 119.147 -0.504 RESID 728 (V): HA 3.400 3.400 3.642 -0.242 RESID 728 (V): CA 67.566 67.566 66.825 0.741 RESID 728 (V): CB 31.426 31.426 30.807 0.619 RESID 728 (V): H 8.182 8.182 7.673 0.509 RESID 729 (G): N 105.307 105.307 106.804 -1.497 RESID 729 (G): CA 47.650 47.650 46.701 0.949 RESID 729 (G): H 7.297 7.297 8.472 -1.175 RESID 730 (G): N 109.038 109.038 109.748 -0.710 RESID 730 (G): CA 46.692 46.692 45.961 0.731 RESID 730 (G): H 8.080 8.080 7.490 0.590 RESID 731 (L): N 123.822 123.822 123.655 0.167 RESID 731 (L): HA 4.036 4.036 4.036 -0.000 RESID 731 (L): CA 57.596 57.596 57.374 0.222 RESID 731 (L): CB 42.215 42.215 41.551 0.664 RESID 731 (L): H 8.287 8.287 8.245 0.042 RESID 732 (L): N 118.759 118.759 118.749 0.010 RESID 732 (L): HA 4.086 4.086 3.914 0.172 RESID 732 (L): CA 58.508 58.508 58.248 0.260 RESID 732 (L): CB 40.983 40.983 41.414 -0.431 RESID 732 (L): H 8.412 8.412 8.246 0.166 RESID 733 (E): N 121.155 121.155 120.198 0.957 RESID 733 (E): HA 4.273 4.273 3.956 0.317 RESID 733 (E): CA 59.073 59.073 59.129 -0.056 RESID 733 (E): CB 28.980 28.980 28.942 0.038 RESID 733 (E): H 8.003 8.003 7.960 0.043 RESID 734 (Y): N 122.518 122.518 121.129 1.389 RESID 734 (Y): HA 4.181 4.181 3.923 0.258 RESID 734 (Y): CA 61.959 61.959 61.524 0.435 RESID 734 (Y): CB 37.844 37.844 38.185 -0.341 RESID 734 (Y): H 8.419 8.419 8.389 0.030 RESID 735 (A): N 122.353 122.353 121.291 1.062 RESID 735 (A): HA 3.812 3.812 3.853 -0.041 RESID 735 (A): CA 56.172 56.172 55.191 0.981 RESID 735 (A): CB 18.833 18.833 18.581 0.253 RESID 735 (A): H 8.777 8.777 8.053 0.724 RESID 736 (R): N 118.852 118.852 118.063 0.789 RESID 736 (R): HA 4.173 4.173 4.063 0.110 RESID 736 (R): CA 59.523 59.523 58.755 0.768 RESID 736 (R): CB 30.156 30.156 29.852 0.304 RESID 736 (R): H 8.570 8.570 8.443 0.127 RESID 737 (S): N 115.125 115.125 113.483 1.642 RESID 737 (S): HA 4.149 4.149 4.372 -0.223 RESID 737 (S): CA 61.300 61.300 60.247 1.053 RESID 737 (S): CB 63.166 63.166 63.685 -0.519 RESID 737 (S): H 8.257 8.257 8.361 -0.104 RESID 738 (H): N 117.591 117.591 116.559 1.032 RESID 738 (H): HA 4.340 4.340 4.448 -0.108 RESID 738 (H): CA 57.008 57.008 56.667 0.341 RESID 738 (H): CB 30.530 30.530 31.528 -0.998 RESID 738 (H): H 7.300 7.300 7.826 -0.526 RESID 739 (G): N 107.604 107.604 107.300 0.304 RESID 739 (G): CA 46.131 46.131 44.721 1.410 RESID 739 (G): H 7.638 7.638 8.199 -0.561 RESID 740 (F): N 118.114 118.114 120.052 -1.938 RESID 740 (F): HA 5.187 5.187 4.567 0.620 RESID 740 (F): CA 54.403 54.403 56.200 -1.797 RESID 740 (F): CB 42.982 42.982 40.571 2.411 RESID 740 (F): H 8.138 8.138 7.834 0.304 RESID 741 (A): N 122.577 122.577 122.674 -0.097 RESID 741 (A): HA 4.655 4.655 4.538 0.117 RESID 741 (A): CA 51.271 51.271 50.810 0.461 RESID 741 (A): CB 19.976 19.976 19.955 0.021 RESID 741 (A): H 8.550 8.550 8.766 -0.216 RESID 742 (A): N 124.016 124.016 129.269 -5.253 RESID 742 (A): HA 4.906 4.906 4.692 0.214 RESID 742 (A): CA 51.029 51.029 51.103 -0.074 RESID 742 (A): CB 20.360 20.360 19.311 1.048 RESID 742 (A): H 8.511 8.511 8.756 -0.245 RESID 743 (E): N 120.968 120.968 125.010 -4.042 RESID 743 (E): HA 4.550 4.550 4.647 -0.097 RESID 743 (E): CA 54.766 54.766 54.759 0.007 RESID 743 (E): CB 33.989 33.989 32.420 1.569 RESID 743 (E): H 8.628 8.628 8.771 -0.143 RESID 744 (F): N 120.078 120.078 125.465 -5.387 RESID 744 (F): HA 4.815 4.815 5.090 -0.275 RESID 744 (F): CA 57.171 57.171 57.414 -0.243 RESID 744 (F): CB 40.375 40.375 39.117 1.258 RESID 744 (F): H 8.792 8.792 9.162 -0.371 RESID 745 (K): N 124.937 124.937 123.074 1.863 RESID 745 (K): HA 4.593 4.593 4.890 -0.297 RESID 745 (K): CA 55.070 55.070 54.359 0.711 RESID 745 (K): CB 33.545 33.545 35.968 -2.423 RESID 745 (K): H 9.180 9.180 8.066 1.114 RESID 746 (L): N 129.002 129.002 124.806 4.196 RESID 746 (L): HA 3.924 3.924 3.730 0.194 RESID 746 (L): CA 54.698 54.698 54.890 -0.192 RESID 746 (L): CB 40.579 40.579 42.178 -1.599 RESID 746 (L): H 8.687 8.687 8.539 0.148 RESID 747 (V): N 131.114 131.114 127.652 3.462 RESID 747 (V): HA 3.745 3.745 4.079 -0.334 RESID 747 (V): CA 64.134 64.134 63.979 0.155 RESID 747 (V): CB 32.971 32.971 32.691 0.280 RESID 747 (V): H 9.033 9.033 9.023 0.010 RESID 748 (D): N 113.346 113.346 116.854 -3.508 RESID 748 (D): HA 4.784 4.784 4.790 -0.006 RESID 748 (D): CA 54.334 54.334 54.009 0.325 RESID 748 (D): CB 46.191 46.191 44.010 2.181 RESID 748 (D): H 7.426 7.426 7.532 -0.106 RESID 749 (Q): N 120.867 120.867 123.079 -2.212 RESID 749 (Q): HA 5.070 5.070 4.581 0.489 RESID 749 (Q): CA 54.603 54.603 54.942 -0.339 RESID 749 (Q): CB 31.923 31.923 30.156 1.767 RESID 749 (Q): H 7.647 7.647 8.539 -0.892 RESID 750 (S): N 119.661 119.661 121.912 -2.251 RESID 750 (S): HA 4.791 4.791 4.966 -0.175 RESID 750 (S): CA 57.575 57.575 57.594 -0.019 RESID 750 (S): CB 65.910 65.910 65.912 -0.002 RESID 750 (S): H 8.891 8.891 8.208 0.683 RESID 751 (G): N 106.531 106.531 107.385 -0.854 RESID 751 (G): CA 44.214 44.214 44.242 -0.028 RESID 751 (G): H 8.183 8.183 8.051 0.132 RESID 752 (P): HA 4.848 4.848 4.703 0.145 RESID 752 (P): CA 61.538 61.538 61.313 0.225 RESID 752 (P): CB 30.898 30.898 30.969 -0.071 RESID 753 (P): HA 4.226 4.226 4.280 -0.054 RESID 753 (P): CA 65.345 65.345 64.789 0.556 RESID 753 (P): CB 31.907 31.907 31.613 0.294 RESID 754 (H): N 109.780 109.780 114.942 -5.162 RESID 754 (H): HA 4.758 4.758 4.650 0.108 RESID 754 (H): CA 56.229 56.229 56.921 -0.692 RESID 754 (H): CB 30.494 30.494 30.194 0.300 RESID 754 (H): H 7.707 7.707 8.127 -0.420 RESID 755 (E): N 122.843 122.843 120.464 2.379 RESID 755 (E): HA 4.612 4.612 4.755 -0.143 RESID 755 (E): CA 54.649 54.649 53.059 1.589 RESID 755 (E): CB 30.813 30.813 30.787 0.026 RESID 755 (E): H 7.404 7.404 7.633 -0.229 RESID 756 (P): HA 4.617 4.617 4.204 0.413 RESID 756 (P): CA 63.116 63.116 62.857 0.259 RESID 756 (P): CB 33.251 33.251 31.494 1.757 RESID 757 (K): N 119.032 119.032 125.640 -6.608 RESID 757 (K): HA 4.604 4.604 4.812 -0.208 RESID 757 (K): CA 55.644 55.644 55.440 0.204 RESID 757 (K): CB 35.196 35.196 33.327 1.869 RESID 757 (K): H 8.195 8.195 8.594 -0.399 RESID 758 (F): N 120.288 120.288 125.195 -4.907 RESID 758 (F): HA 5.040 5.040 4.670 0.370 RESID 758 (F): CA 56.816 56.816 57.667 -0.851 RESID 758 (F): CB 43.300 43.300 39.718 3.582 RESID 758 (F): H 8.844 8.844 9.366 -0.522 RESID 759 (V): N 121.385 121.385 125.388 -4.003 RESID 759 (V): HA 5.392 5.392 4.422 0.970 RESID 759 (V): CA 60.650 60.650 62.633 -1.983 RESID 759 (V): CB 33.238 33.238 30.854 2.384 RESID 759 (V): H 8.609 8.609 9.141 -0.532 RESID 760 (Y): N 126.374 126.374 128.803 -2.429 RESID 760 (Y): HA 5.797 5.797 5.175 0.622 RESID 760 (Y): CA 56.920 56.920 57.167 -0.247 RESID 760 (Y): CB 46.853 46.853 42.592 4.261 RESID 760 (Y): H 8.903 8.903 9.340 -0.437 RESID 761 (Q): N 115.228 115.228 121.901 -6.673 RESID 761 (Q): HA 4.824 4.824 5.597 -0.773 RESID 761 (Q): CA 55.526 55.526 53.780 1.746 RESID 761 (Q): CB 33.318 33.318 33.944 -0.626 RESID 761 (Q): H 9.016 9.016 8.405 0.611 RESID 762 (A): N 128.023 128.023 129.230 -1.207 RESID 762 (A): HA 5.181 5.181 4.415 0.766 RESID 762 (A): CA 50.875 50.875 50.653 0.222 RESID 762 (A): CB 20.151 20.151 19.467 0.684 RESID 762 (A): H 9.500 9.500 8.576 0.924 RESID 763 (K): N 122.022 122.022 127.339 -5.317 RESID 763 (K): HA 4.864 4.864 4.435 0.429 RESID 763 (K): CA 55.145 55.145 54.752 0.393 RESID 763 (K): CB 36.456 36.456 33.143 3.313 RESID 763 (K): H 8.347 8.347 8.704 -0.357 RESID 764 (V): N 123.980 123.980 127.627 -3.647 RESID 764 (V): HA 4.627 4.627 4.482 0.145 RESID 764 (V): CA 60.966 60.966 60.836 0.130 RESID 764 (V): CB 34.820 34.820 31.330 3.490 RESID 764 (V): H 8.703 8.703 8.659 0.044 RESID 765 (G): N 119.292 119.292 117.592 1.700 RESID 765 (G): CA 46.623 46.623 46.087 0.535 RESID 765 (G): H 9.151 9.151 9.288 -0.137 RESID 766 (G): CA 45.190 45.190 44.519 0.671 RESID 767 (R): N 119.571 119.571 121.625 -2.054 RESID 767 (R): HA 4.393 4.393 4.648 -0.255 RESID 767 (R): CA 55.349 55.349 54.422 0.927 RESID 767 (R): CB 32.319 32.319 31.757 0.562 RESID 767 (R): H 7.595 7.595 7.341 0.254 RESID 768 (W): N 122.976 122.976 127.681 -4.705 RESID 768 (W): HA 4.570 4.570 5.033 -0.463 RESID 768 (W): CA 56.466 56.466 56.035 0.431 RESID 768 (W): CB 30.218 30.218 29.259 0.959 RESID 768 (W): H 8.056 8.056 8.921 -0.865 RESID 769 (F): N 116.997 116.997 122.892 -5.895 RESID 769 (F): HA 4.750 4.750 4.821 -0.071 RESID 769 (F): CA 57.729 57.729 55.454 2.275 RESID 769 (F): CB 39.297 39.297 40.274 -0.977 RESID 769 (F): H 7.532 7.532 8.707 -1.175 RESID 770 (P): HA 4.724 4.724 4.723 0.001 RESID 770 (P): CA 64.299 64.299 61.844 2.455 RESID 770 (P): CB 33.775 33.775 33.702 0.073 RESID 771 (A): N 125.979 125.979 121.987 3.992 RESID 771 (A): HA 5.234 5.234 5.242 -0.008 RESID 771 (A): CA 50.642 50.642 50.813 -0.171 RESID 771 (A): CB 19.655 19.655 19.944 -0.289 RESID 771 (A): H 9.069 9.069 8.108 0.961 RESID 772 (V): N 113.901 113.901 119.356 -5.455 RESID 772 (V): HA 4.811 4.811 4.955 -0.144 RESID 772 (V): CA 59.149 59.149 59.837 -0.689 RESID 772 (V): CB 35.246 35.246 35.130 0.116 RESID 772 (V): H 9.024 9.024 9.061 -0.037 RESID 773 (C): N 119.222 119.222 118.151 1.071 RESID 773 (C): HA 5.607 5.607 5.982 -0.375 RESID 773 (C): CA 56.758 56.758 55.778 0.980 RESID 773 (C): CB 29.841 29.841 31.201 -1.360 RESID 773 (C): H 8.597 8.597 8.399 0.198 RESID 774 (A): N 124.328 124.328 125.170 -0.842 RESID 774 (A): HA 4.803 4.803 4.765 0.038 RESID 774 (A): CA 51.231 51.231 51.246 -0.015 RESID 774 (A): CB 24.125 24.125 21.702 2.423 RESID 774 (A): H 9.238 9.238 8.219 1.019 RESID 775 (H): HA 5.256 5.256 4.632 0.624 RESID 775 (H): CA 56.529 56.529 56.586 -0.057 RESID 775 (H): CB 30.133 30.133 29.748 0.385 RESID 776 (S): N 110.366 110.366 114.140 -3.774 RESID 776 (S): HA 4.766 4.766 4.599 0.167 RESID 776 (S): CA 57.029 57.029 56.383 0.646 RESID 776 (S): H 7.550 7.550 7.415 0.135 RESID 777 (K): HA 3.587 3.587 3.506 0.081 RESID 777 (K): CA 60.436 60.436 59.754 0.682 RESID 777 (K): CB 32.204 32.204 31.877 0.327 RESID 778 (K): N 118.469 118.469 118.871 -0.402 RESID 778 (K): HA 3.764 3.764 3.814 -0.050 RESID 778 (K): CA 59.911 59.911 59.135 0.776 RESID 778 (K): CB 33.685 33.685 31.888 1.797 RESID 778 (K): H 8.151 8.151 8.159 -0.008 RESID 779 (Q): N 117.975 117.975 117.318 0.657 RESID 779 (Q): HA 4.013 4.013 3.949 0.064 RESID 779 (Q): CA 57.909 57.909 59.055 -1.146 RESID 779 (Q): CB 28.560 28.560 28.259 0.301 RESID 779 (Q): H 7.773 7.773 8.370 -0.597 RESID 780 (G): N 108.214 108.214 107.687 0.527 RESID 780 (G): CA 48.011 48.011 46.984 1.027 RESID 780 (G): H 8.273 8.273 8.257 0.016 RESID 781 (K): N 120.027 120.027 121.980 -1.953 RESID 781 (K): HA 3.089 3.089 3.807 -0.718 RESID 781 (K): CA 60.358 60.358 59.515 0.843 RESID 781 (K): CB 31.686 31.686 31.776 -0.090 RESID 781 (K): H 7.307 7.307 7.231 0.076 RESID 782 (Q): N 117.131 117.131 119.166 -2.035 RESID 782 (Q): HA 3.768 3.768 3.833 -0.065 RESID 782 (Q): CA 59.795 59.795 59.478 0.316 RESID 782 (Q): CB 28.553 28.553 28.666 -0.113 RESID 782 (Q): H 7.227 7.227 8.389 -1.162 RESID 783 (E): N 117.958 117.958 118.921 -0.963 RESID 783 (E): HA 4.203 4.203 4.072 0.131 RESID 783 (E): CA 58.964 58.964 58.772 0.192 RESID 783 (E): CB 28.959 28.959 28.997 -0.038 RESID 783 (E): H 8.896 8.896 8.512 0.384 RESID 784 (A): N 124.176 124.176 123.089 1.087 RESID 784 (A): HA 4.134 4.134 4.015 0.119 RESID 784 (A): CA 55.215 55.215 55.462 -0.247 RESID 784 (A): CB 17.597 17.597 18.375 -0.778 RESID 784 (A): H 8.532 8.532 8.126 0.406 RESID 785 (A): N 121.847 121.847 120.749 1.098 RESID 785 (A): HA 4.042 4.042 3.961 0.081 RESID 785 (A): CA 55.169 55.169 55.112 0.057 RESID 785 (A): CB 18.393 18.393 18.551 -0.158 RESID 785 (A): H 8.402 8.402 8.265 0.137 RESID 786 (D): N 120.625 120.625 120.279 0.346 RESID 786 (D): HA 4.152 4.152 4.198 -0.046 RESID 786 (D): CA 58.171 58.171 58.000 0.171 RESID 786 (D): CB 42.516 42.516 40.740 1.776 RESID 786 (D): H 8.524 8.524 8.631 -0.107 RESID 787 (A): N 118.408 118.408 121.008 -2.600 RESID 787 (A): HA 3.976 3.976 4.116 -0.140 RESID 787 (A): CA 55.116 55.116 54.965 0.151 RESID 787 (A): CB 18.270 18.270 18.379 -0.109 RESID 787 (A): H 8.191 8.191 8.095 0.096 RESID 788 (A): N 118.510 118.510 121.908 -3.398 RESID 788 (A): HA 3.704 3.704 4.023 -0.319 RESID 788 (A): CA 54.893 54.893 54.970 -0.077 RESID 788 (A): CB 18.573 18.573 17.941 0.632 RESID 788 (A): H 7.533 7.533 7.968 -0.435 RESID 789 (L): N 117.413 117.413 118.558 -1.145 RESID 789 (L): HA 3.690 3.690 3.705 -0.015 RESID 789 (L): CA 58.180 58.180 58.155 0.025 RESID 789 (L): CB 42.104 42.104 41.344 0.760 RESID 789 (L): H 8.520 8.520 8.390 0.130 RESID 790 (R): N 116.360 116.360 118.186 -1.826 RESID 790 (R): HA 3.918 3.918 3.973 -0.055 RESID 790 (R): CA 60.803 60.803 59.634 1.169 RESID 790 (R): CB 29.761 29.761 30.049 -0.288 RESID 790 (R): H 8.293 8.293 7.644 0.649 RESID 791 (V): N 120.700 120.700 120.955 -0.255 RESID 791 (V): HA 3.912 3.912 3.624 0.288 RESID 791 (V): CA 66.484 66.484 66.561 -0.077 RESID 791 (V): CB 31.736 31.736 31.650 0.086 RESID 791 (V): H 7.455 7.455 7.990 -0.535 RESID 792 (L): N 120.706 120.706 119.843 0.863 RESID 792 (L): HA 4.032 4.032 3.918 0.114 RESID 792 (L): CA 57.867 57.867 57.800 0.067 RESID 792 (L): CB 42.247 42.247 41.134 1.113 RESID 792 (L): H 8.007 8.007 7.592 0.415 RESID 793 (I): N 118.876 118.876 119.640 -0.764 RESID 793 (I): HA 3.729 3.729 3.555 0.174 RESID 793 (I): CA 65.001 65.001 65.956 -0.955 RESID 793 (I): CB 38.955 38.955 37.571 1.384 RESID 793 (I): H 8.778 8.778 8.776 0.002 RESID 794 (G): N 107.008 107.008 106.830 0.178 RESID 794 (G): CA 46.633 46.633 47.110 -0.477 RESID 794 (G): H 7.810 7.810 8.337 -0.527 RESID 795 (E): N 119.866 119.866 121.880 -2.014 RESID 795 (E): HA 4.356 4.356 4.057 0.299 RESID 795 (E): CA 57.704 57.704 59.200 -1.496 RESID 795 (E): CB 30.080 30.080 29.430 0.650 RESID 795 (E): H 7.978 7.978 8.062 -0.084 RESID 796 (N): N 118.365 118.365 117.480 0.885 RESID 796 (N): HA 4.782 4.782 4.647 0.135 RESID 796 (N): CA 54.582 54.582 55.945 -1.363 RESID 796 (N): CB 40.045 40.045 39.156 0.889 RESID 796 (N): H 8.053 8.053 7.849 0.204 RESID 797 (E): N 120.368 120.368 118.563 1.805 RESID 797 (E): HA 4.336 4.336 4.169 0.167 RESID 797 (E): CA 57.624 57.624 58.201 -0.577 RESID 797 (E): CB 30.342 30.342 29.634 0.708 RESID 797 (E): H 8.225 8.225 8.187 0.038 RESID 798 (K): N 120.614 120.614 116.605 4.009 RESID 798 (K): H 8.088 8.088 7.615 0.473 RESID 799 (A): N 124.642 124.642 122.617 2.025 RESID 799 (A): HA 4.441 4.441 4.537 -0.096 RESID 799 (A): CA 52.692 52.692 51.031 1.661 RESID 799 (A): CB 19.617 19.617 20.080 -0.463 RESID 799 (A): H 8.138 8.138 7.417 0.721 RESID 800 (E): N 120.408 120.408 119.759 0.649 RESID 800 (E): HA 4.395 4.395 4.321 0.074 RESID 800 (E): CA 56.810 56.810 56.495 0.315 RESID 800 (E): CB 30.604 30.604 28.784 1.820 RESID 800 (E): H 8.337 8.337 8.620 -0.283 N HA C CA CB H RESID 715 (K): ----- -0.006 ----- 0.994 0.838 ----- RESID 716 (I): 0.874 0.213 ----- -0.254 1.154 0.428 RESID 717 (G): 1.992 ----- ----- -0.168 ----- -0.246 RESID 718 (E): -1.148 0.089 ----- -0.227 0.486 0.052 RESID 719 (L): -1.286 0.065 ----- -0.011 0.973 0.634 RESID 720 (V): -0.105 0.097 ----- -0.715 0.615 0.292 RESID 721 (R): -1.233 0.254 ----- -0.951 -0.069 0.115 RESID 722 (Y): -1.159 0.070 ----- -1.260 0.548 0.331 RESID 723 (L): 2.765 0.000 ----- 0.424 0.471 0.379 RESID 724 (N): -0.374 -0.004 ----- -0.225 0.884 1.202 RESID 725 (T): -4.109 0.204 ----- -1.823 1.016 0.163 RESID 726 (N): -1.277 0.028 ----- 1.279 -1.828 0.934 RESID 727 (P): ----- -0.321 ----- 0.253 -0.930 ----- RESID 728 (V): -0.504 -0.242 ----- 0.741 0.619 0.509 RESID 729 (G): -1.497 ----- ----- 0.949 ----- -1.175 RESID 730 (G): -0.710 ----- ----- 0.731 ----- 0.590 RESID 731 (L): 0.167 -0.000 ----- 0.222 0.664 0.042 RESID 732 (L): 0.010 0.172 ----- 0.260 -0.431 0.166 RESID 733 (E): 0.957 0.317 ----- -0.056 0.038 0.043 RESID 734 (Y): 1.389 0.258 ----- 0.435 -0.341 0.030 RESID 735 (A): 1.062 -0.041 ----- 0.981 0.253 0.724 RESID 736 (R): 0.789 0.110 ----- 0.768 0.304 0.127 RESID 737 (S): 1.642 -0.223 ----- 1.053 -0.519 -0.104 RESID 738 (H): 1.032 -0.108 ----- 0.341 -0.998 -0.526 RESID 739 (G): 0.304 ----- ----- 1.410 ----- -0.561 RESID 740 (F): -1.938 0.620 ----- -1.797 2.411 0.304 RESID 741 (A): -0.097 0.117 ----- 0.461 0.021 -0.216 RESID 742 (A): -5.253 0.214 ----- -0.074 1.048 -0.245 RESID 743 (E): -4.042 -0.097 ----- 0.007 1.569 -0.143 RESID 744 (F): -5.387 -0.275 ----- -0.243 1.258 -0.371 RESID 745 (K): 1.863 -0.297 ----- 0.711 -2.423 1.114 RESID 746 (L): 4.196 0.194 ----- -0.192 -1.599 0.148 RESID 747 (V): 3.462 -0.334 ----- 0.155 0.280 0.010 RESID 748 (D): -3.508 -0.006 ----- 0.325 2.181 -0.106 RESID 749 (Q): -2.212 0.489 ----- -0.339 1.767 -0.892 RESID 750 (S): -2.251 -0.175 ----- -0.019 -0.002 0.683 RESID 751 (G): -0.854 ----- ----- -0.028 ----- 0.132 RESID 752 (P): ----- 0.145 ----- 0.225 -0.071 ----- RESID 753 (P): ----- -0.054 ----- 0.556 0.294 ----- RESID 754 (H): -5.162 0.108 ----- -0.692 0.300 -0.420 RESID 755 (E): 2.379 -0.143 ----- 1.589 0.026 -0.229 RESID 756 (P): ----- 0.413 ----- 0.259 1.757 ----- RESID 757 (K): -6.608 -0.208 ----- 0.204 1.869 -0.399 RESID 758 (F): -4.907 0.370 ----- -0.851 3.582 -0.522 RESID 759 (V): -4.003 0.970 ----- -1.983 2.384 -0.532 RESID 760 (Y): -2.429 0.622 ----- -0.247 4.261 -0.437 RESID 761 (Q): -6.673 -0.773 ----- 1.746 -0.626 0.611 RESID 762 (A): -1.207 0.766 ----- 0.222 0.684 0.924 RESID 763 (K): -5.317 0.429 ----- 0.393 3.313 -0.357 RESID 764 (V): -3.647 0.145 ----- 0.130 3.490 0.044 RESID 765 (G): 1.700 ----- ----- 0.535 ----- -0.137 RESID 766 (G): ----- ----- ----- 0.671 ----- ----- RESID 767 (R): -2.054 -0.255 ----- 0.927 0.562 0.254 RESID 768 (W): -4.705 -0.463 ----- 0.431 0.959 -0.865 RESID 769 (F): -5.895 -0.071 ----- 2.275 -0.977 -1.175 RESID 770 (P): ----- 0.001 ----- 2.455 0.073 ----- RESID 771 (A): 3.992 -0.008 ----- -0.171 -0.289 0.961 RESID 772 (V): -5.455 -0.144 ----- -0.689 0.116 -0.037 RESID 773 (C): 1.071 -0.375 ----- 0.980 -1.360 0.198 RESID 774 (A): -0.842 0.038 ----- -0.015 2.423 1.019 RESID 775 (H): ----- 0.624 ----- -0.057 0.385 ----- RESID 776 (S): -3.774 0.167 ----- 0.646 ----- 0.135 RESID 777 (K): ----- 0.081 ----- 0.682 0.327 ----- RESID 778 (K): -0.402 -0.050 ----- 0.776 1.797 -0.008 RESID 779 (Q): 0.657 0.064 ----- -1.146 0.301 -0.597 RESID 780 (G): 0.527 ----- ----- 1.027 ----- 0.016 RESID 781 (K): -1.953 -0.718 ----- 0.843 -0.090 0.076 RESID 782 (Q): -2.035 -0.065 ----- 0.316 -0.113 -1.162 RESID 783 (E): -0.963 0.131 ----- 0.192 -0.038 0.384 RESID 784 (A): 1.087 0.119 ----- -0.247 -0.778 0.406 RESID 785 (A): 1.098 0.081 ----- 0.057 -0.158 0.137 RESID 786 (D): 0.346 -0.046 ----- 0.171 1.776 -0.107 RESID 787 (A): -2.600 -0.140 ----- 0.151 -0.109 0.096 RESID 788 (A): -3.398 -0.319 ----- -0.077 0.632 -0.435 RESID 789 (L): -1.145 -0.015 ----- 0.025 0.760 0.130 RESID 790 (R): -1.826 -0.055 ----- 1.169 -0.288 0.649 RESID 791 (V): -0.255 0.288 ----- -0.077 0.086 -0.535 RESID 792 (L): 0.863 0.114 ----- 0.067 1.113 0.415 RESID 793 (I): -0.764 0.174 ----- -0.955 1.384 0.002 RESID 794 (G): 0.178 ----- ----- -0.477 ----- -0.527 RESID 795 (E): -2.014 0.299 ----- -1.496 0.650 -0.084 RESID 796 (N): 0.885 0.135 ----- -1.363 0.889 0.204 RESID 797 (E): 1.805 0.167 ----- -0.577 0.708 0.038 RESID 798 (K): 4.009 ----- ----- ----- ----- 0.473 RESID 799 (A): 2.025 -0.096 ----- 1.661 -0.463 0.721 RESID 800 (E): 0.649 0.074 ----- 0.315 1.820 -0.283 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 78 Average Difference: 0.931 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 95 Average Difference: -0.057 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 86 Average Difference: -0.186 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 76 Average Difference: -0.539 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 78 Average Difference: -0.044 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 119.899 0.750 RESID 713 (V): HA 4.120 4.120 4.105 0.015 RESID 713 (V): CA 63.009 63.009 61.955 1.054 RESID 713 (V): CB 32.747 32.747 32.730 0.017 RESID 713 (V): H 8.051 8.051 8.199 -0.148 RESID 715 (K): HA 4.481 4.481 4.613 -0.132 RESID 715 (K): CA 56.754 56.754 55.193 1.561 RESID 715 (K): CB 33.015 33.015 32.742 0.273 RESID 716 (I): N 121.593 121.593 119.652 1.941 RESID 716 (I): HA 4.099 4.099 3.947 0.152 RESID 716 (I): CA 62.829 62.829 62.702 0.127 RESID 716 (I): CB 38.166 38.166 37.189 0.977 RESID 716 (I): H 8.406 8.406 8.252 0.154 RESID 717 (G): N 108.628 108.628 107.631 0.997 RESID 717 (G): CA 46.674 46.674 47.175 -0.501 RESID 717 (G): H 8.476 8.476 8.722 -0.246 RESID 718 (E): N 119.944 119.944 121.771 -1.827 RESID 718 (E): HA 4.277 4.277 4.155 0.122 RESID 718 (E): CA 58.187 58.187 58.705 -0.518 RESID 718 (E): CB 30.037 30.037 29.168 0.869 RESID 718 (E): H 8.055 8.055 7.863 0.192 RESID 719 (L): N 118.538 118.538 119.686 -1.148 RESID 719 (L): HA 4.378 4.378 4.384 -0.006 RESID 719 (L): CA 57.342 57.342 57.070 0.272 RESID 719 (L): CB 42.040 42.040 40.756 1.284 RESID 719 (L): H 8.098 8.098 7.536 0.562 RESID 720 (V): N 117.613 117.613 118.937 -1.324 RESID 720 (V): HA 3.704 3.704 3.646 0.058 RESID 720 (V): CA 65.619 65.619 66.789 -1.170 RESID 720 (V): CB 31.924 31.924 31.234 0.690 RESID 720 (V): H 7.838 7.838 8.237 -0.399 RESID 721 (R): N 118.905 118.905 120.162 -1.257 RESID 721 (R): HA 4.179 4.179 3.934 0.245 RESID 721 (R): CA 58.420 58.420 59.432 -1.012 RESID 721 (R): CB 29.587 29.587 29.661 -0.074 RESID 721 (R): H 7.614 7.614 7.587 0.027 RESID 722 (Y): N 117.574 117.574 117.506 0.068 RESID 722 (Y): HA 4.349 4.349 4.342 0.007 RESID 722 (Y): CA 60.065 60.065 61.036 -0.971 RESID 722 (Y): CB 38.831 38.831 38.260 0.571 RESID 722 (Y): H 7.885 7.885 7.743 0.142 RESID 723 (L): N 120.520 120.520 117.685 2.835 RESID 723 (L): HA 3.995 3.995 4.087 -0.092 RESID 723 (L): CA 57.555 57.555 57.038 0.518 RESID 723 (L): CB 42.038 42.038 42.154 -0.116 RESID 723 (L): H 7.794 7.794 7.616 0.178 RESID 724 (N): N 115.161 115.161 114.929 0.232 RESID 724 (N): HA 4.612 4.612 4.721 -0.109 RESID 724 (N): CA 55.237 55.237 55.111 0.126 RESID 724 (N): CB 39.277 39.277 38.990 0.287 RESID 724 (N): H 8.892 8.892 7.848 1.044 RESID 725 (T): N 110.273 110.273 114.510 -4.237 RESID 725 (T): HA 4.527 4.527 4.352 0.175 RESID 725 (T): CA 62.903 62.903 63.640 -0.737 RESID 725 (T): CB 70.619 70.619 69.910 0.709 RESID 725 (T): H 7.874 7.874 7.599 0.275 RESID 726 (N): N 117.048 117.048 118.812 -1.764 RESID 726 (N): HA 5.139 5.139 5.110 0.029 RESID 726 (N): CA 51.838 51.838 50.424 1.414 RESID 726 (N): CB 37.907 37.907 39.839 -1.932 RESID 726 (N): H 8.613 8.613 8.072 0.541 RESID 727 (P): HA 4.064 4.064 4.334 -0.270 RESID 727 (P): CA 65.509 65.509 65.233 0.276 RESID 727 (P): CB 31.445 31.445 32.345 -0.900 RESID 728 (V): N 118.643 118.643 118.998 -0.355 RESID 728 (V): HA 3.400 3.400 3.680 -0.280 RESID 728 (V): CA 67.566 67.566 66.453 1.113 RESID 728 (V): CB 31.426 31.426 30.616 0.810 RESID 728 (V): H 8.182 8.182 7.639 0.543 RESID 729 (G): N 105.307 105.307 107.176 -1.869 RESID 729 (G): CA 47.650 47.650 46.682 0.968 RESID 729 (G): H 7.297 7.297 8.491 -1.194 RESID 730 (G): N 109.038 109.038 109.635 -0.597 RESID 730 (G): CA 46.692 46.692 45.795 0.897 RESID 730 (G): H 8.080 8.080 7.341 0.739 RESID 731 (L): N 123.822 123.822 123.704 0.118 RESID 731 (L): HA 4.036 4.036 4.044 -0.008 RESID 731 (L): CA 57.596 57.596 57.458 0.138 RESID 731 (L): CB 42.215 42.215 41.528 0.687 RESID 731 (L): H 8.287 8.287 8.292 -0.005 RESID 732 (L): N 118.759 118.759 118.664 0.095 RESID 732 (L): HA 4.086 4.086 3.909 0.177 RESID 732 (L): CA 58.508 58.508 58.255 0.253 RESID 732 (L): CB 40.983 40.983 41.460 -0.477 RESID 732 (L): H 8.412 8.412 7.990 0.422 RESID 733 (E): N 121.155 121.155 120.034 1.121 RESID 733 (E): HA 4.273 4.273 3.978 0.295 RESID 733 (E): CA 59.073 59.073 59.105 -0.032 RESID 733 (E): CB 28.980 28.980 28.966 0.014 RESID 733 (E): H 8.003 8.003 7.954 0.049 RESID 734 (Y): N 122.518 122.518 121.800 0.718 RESID 734 (Y): HA 4.181 4.181 3.996 0.185 RESID 734 (Y): CA 61.959 61.959 61.552 0.407 RESID 734 (Y): CB 37.844 37.844 38.139 -0.295 RESID 734 (Y): H 8.419 8.419 8.512 -0.093 RESID 735 (A): N 122.353 122.353 120.814 1.539 RESID 735 (A): HA 3.812 3.812 3.689 0.123 RESID 735 (A): CA 56.172 56.172 55.055 1.117 RESID 735 (A): CB 18.833 18.833 18.311 0.522 RESID 735 (A): H 8.777 8.777 7.862 0.915 RESID 736 (R): N 118.852 118.852 119.178 -0.326 RESID 736 (R): HA 4.173 4.173 3.962 0.211 RESID 736 (R): CA 59.523 59.523 59.318 0.205 RESID 736 (R): CB 30.156 30.156 30.198 -0.042 RESID 736 (R): H 8.570 8.570 8.581 -0.011 RESID 737 (S): N 115.125 115.125 111.566 3.559 RESID 737 (S): HA 4.149 4.149 4.348 -0.199 RESID 737 (S): CA 61.300 61.300 60.513 0.787 RESID 737 (S): CB 63.166 63.166 63.431 -0.265 RESID 737 (S): H 8.257 8.257 8.343 -0.086 RESID 738 (H): N 117.591 117.591 117.154 0.437 RESID 738 (H): HA 4.340 4.340 4.571 -0.231 RESID 738 (H): CA 57.008 57.008 56.261 0.747 RESID 738 (H): CB 30.530 30.530 31.051 -0.521 RESID 738 (H): H 7.300 7.300 7.629 -0.329 RESID 739 (G): N 107.604 107.604 107.365 0.239 RESID 739 (G): CA 46.131 46.131 44.788 1.343 RESID 739 (G): H 7.638 7.638 8.214 -0.576 RESID 740 (F): N 118.114 118.114 119.514 -1.400 RESID 740 (F): HA 5.187 5.187 4.671 0.516 RESID 740 (F): CA 54.403 54.403 55.916 -1.513 RESID 740 (F): CB 42.982 42.982 40.814 2.168 RESID 740 (F): H 8.138 8.138 7.840 0.298 RESID 741 (A): N 122.577 122.577 121.923 0.654 RESID 741 (A): HA 4.655 4.655 4.549 0.106 RESID 741 (A): CA 51.271 51.271 50.808 0.463 RESID 741 (A): CB 19.976 19.976 20.591 -0.615 RESID 741 (A): H 8.550 8.550 8.588 -0.038 RESID 742 (A): N 124.016 124.016 128.364 -4.348 RESID 742 (A): HA 4.906 4.906 4.727 0.179 RESID 742 (A): CA 51.029 51.029 50.925 0.104 RESID 742 (A): CB 20.360 20.360 19.338 1.022 RESID 742 (A): H 8.511 8.511 8.699 -0.188 RESID 743 (E): N 120.968 120.968 125.158 -4.190 RESID 743 (E): HA 4.550 4.550 4.671 -0.121 RESID 743 (E): CA 54.766 54.766 54.663 0.103 RESID 743 (E): CB 33.989 33.989 32.037 1.952 RESID 743 (E): H 8.628 8.628 8.784 -0.156 RESID 744 (F): N 120.078 120.078 125.082 -5.004 RESID 744 (F): HA 4.815 4.815 4.837 -0.022 RESID 744 (F): CA 57.171 57.171 58.063 -0.892 RESID 744 (F): CB 40.375 40.375 39.903 0.472 RESID 744 (F): H 8.792 8.792 9.055 -0.263 RESID 745 (K): N 124.937 124.937 124.487 0.450 RESID 745 (K): HA 4.593 4.593 4.819 -0.226 RESID 745 (K): CA 55.070 55.070 54.347 0.723 RESID 745 (K): CB 33.545 33.545 36.125 -2.580 RESID 745 (K): H 9.180 9.180 8.425 0.755 RESID 746 (L): N 129.002 129.002 125.852 3.150 RESID 746 (L): HA 3.924 3.924 3.587 0.337 RESID 746 (L): CA 54.698 54.698 54.571 0.127 RESID 746 (L): CB 40.579 40.579 41.817 -1.238 RESID 746 (L): H 8.687 8.687 8.629 0.058 RESID 747 (V): N 131.114 131.114 126.163 4.951 RESID 747 (V): HA 3.745 3.745 3.991 -0.246 RESID 747 (V): CA 64.134 64.134 64.008 0.126 RESID 747 (V): CB 32.971 32.971 32.389 0.582 RESID 747 (V): H 9.033 9.033 8.766 0.267 RESID 748 (D): N 113.346 113.346 119.287 -5.941 RESID 748 (D): HA 4.784 4.784 4.802 -0.018 RESID 748 (D): CA 54.334 54.334 52.999 1.335 RESID 748 (D): CB 46.191 46.191 43.996 2.195 RESID 748 (D): H 7.426 7.426 7.664 -0.238 RESID 749 (Q): N 120.867 120.867 123.549 -2.682 RESID 749 (Q): HA 5.070 5.070 5.042 0.028 RESID 749 (Q): CA 54.603 54.603 55.031 -0.428 RESID 749 (Q): CB 31.923 31.923 30.495 1.428 RESID 749 (Q): H 7.647 7.647 8.648 -1.001 RESID 750 (S): N 119.661 119.661 121.340 -1.679 RESID 750 (S): HA 4.791 4.791 4.983 -0.192 RESID 750 (S): CA 57.575 57.575 57.548 0.027 RESID 750 (S): CB 65.910 65.910 64.868 1.042 RESID 750 (S): H 8.891 8.891 8.605 0.286 RESID 751 (G): N 106.531 106.531 108.339 -1.808 RESID 751 (G): CA 44.214 44.214 44.323 -0.109 RESID 751 (G): H 8.183 8.183 8.076 0.107 RESID 752 (P): HA 4.848 4.848 4.674 0.174 RESID 752 (P): CA 61.538 61.538 61.218 0.320 RESID 752 (P): CB 30.898 30.898 30.928 -0.030 RESID 753 (P): HA 4.226 4.226 4.287 -0.061 RESID 753 (P): CA 65.345 65.345 64.511 0.834 RESID 753 (P): CB 31.907 31.907 31.586 0.321 RESID 754 (H): N 109.780 109.780 115.173 -5.393 RESID 754 (H): HA 4.758 4.758 4.570 0.188 RESID 754 (H): CA 56.229 56.229 57.201 -0.972 RESID 754 (H): CB 30.494 30.494 29.695 0.799 RESID 754 (H): H 7.707 7.707 8.044 -0.337 RESID 755 (E): N 122.843 122.843 120.795 2.048 RESID 755 (E): HA 4.612 4.612 4.773 -0.161 RESID 755 (E): CA 54.649 54.649 53.129 1.520 RESID 755 (E): CB 30.813 30.813 30.494 0.319 RESID 755 (E): H 7.404 7.404 7.872 -0.468 RESID 756 (P): HA 4.617 4.617 4.187 0.430 RESID 756 (P): CA 63.116 63.116 62.710 0.406 RESID 756 (P): CB 33.251 33.251 31.870 1.381 RESID 757 (K): N 119.032 119.032 126.441 -7.409 RESID 757 (K): HA 4.604 4.604 4.719 -0.115 RESID 757 (K): CA 55.644 55.644 54.889 0.755 RESID 757 (K): CB 35.196 35.196 33.357 1.839 RESID 757 (K): H 8.195 8.195 8.769 -0.574 RESID 758 (F): N 120.288 120.288 127.100 -6.812 RESID 758 (F): HA 5.040 5.040 5.135 -0.095 RESID 758 (F): CA 56.816 56.816 56.607 0.209 RESID 758 (F): CB 43.300 43.300 40.649 2.651 RESID 758 (F): H 8.844 8.844 9.474 -0.630 RESID 759 (V): N 121.385 121.385 124.333 -2.948 RESID 759 (V): HA 5.392 5.392 4.774 0.618 RESID 759 (V): CA 60.650 60.650 61.285 -0.635 RESID 759 (V): CB 33.238 33.238 31.399 1.839 RESID 759 (V): H 8.609 8.609 9.211 -0.602 RESID 760 (Y): N 126.374 126.374 128.564 -2.190 RESID 760 (Y): HA 5.797 5.797 5.233 0.564 RESID 760 (Y): CA 56.920 56.920 57.153 -0.233 RESID 760 (Y): CB 46.853 46.853 42.226 4.627 RESID 760 (Y): H 8.903 8.903 9.141 -0.238 RESID 761 (Q): N 115.228 115.228 122.864 -7.636 RESID 761 (Q): HA 4.824 4.824 5.738 -0.914 RESID 761 (Q): CA 55.526 55.526 53.605 1.921 RESID 761 (Q): CB 33.318 33.318 33.916 -0.598 RESID 761 (Q): H 9.016 9.016 8.355 0.661 RESID 762 (A): N 128.023 128.023 129.296 -1.273 RESID 762 (A): HA 5.181 5.181 4.546 0.635 RESID 762 (A): CA 50.875 50.875 50.460 0.415 RESID 762 (A): CB 20.151 20.151 19.749 0.402 RESID 762 (A): H 9.500 9.500 8.466 1.034 RESID 763 (K): N 122.022 122.022 127.316 -5.294 RESID 763 (K): HA 4.864 4.864 4.391 0.472 RESID 763 (K): CA 55.145 55.145 55.062 0.083 RESID 763 (K): CB 36.456 36.456 33.054 3.402 RESID 763 (K): H 8.347 8.347 8.847 -0.500 RESID 764 (V): N 123.980 123.980 128.037 -4.057 RESID 764 (V): HA 4.627 4.627 4.890 -0.263 RESID 764 (V): CA 60.966 60.966 60.872 0.094 RESID 764 (V): CB 34.820 34.820 31.000 3.820 RESID 764 (V): H 8.703 8.703 8.459 0.244 RESID 765 (G): N 119.292 119.292 118.379 0.913 RESID 765 (G): CA 46.623 46.623 46.441 0.182 RESID 765 (G): H 9.151 9.151 8.900 0.251 RESID 766 (G): CA 45.190 45.190 44.305 0.885 RESID 767 (R): N 119.571 119.571 122.182 -2.611 RESID 767 (R): HA 4.393 4.393 4.694 -0.301 RESID 767 (R): CA 55.349 55.349 53.768 1.581 RESID 767 (R): CB 32.319 32.319 31.734 0.585 RESID 767 (R): H 7.595 7.595 7.542 0.053 RESID 768 (W): N 122.976 122.976 127.481 -4.505 RESID 768 (W): HA 4.570 4.570 4.945 -0.375 RESID 768 (W): CA 56.466 56.466 56.357 0.109 RESID 768 (W): CB 30.218 30.218 29.328 0.890 RESID 768 (W): H 8.056 8.056 8.834 -0.778 RESID 769 (F): N 116.997 116.997 123.234 -6.237 RESID 769 (F): HA 4.750 4.750 4.806 -0.056 RESID 769 (F): CA 57.729 57.729 55.473 2.256 RESID 769 (F): CB 39.297 39.297 40.088 -0.791 RESID 769 (F): H 7.532 7.532 8.816 -1.284 RESID 770 (P): HA 4.724 4.724 4.741 -0.017 RESID 770 (P): CA 64.299 64.299 61.738 2.561 RESID 770 (P): CB 33.775 33.775 33.781 -0.006 RESID 771 (A): N 125.979 125.979 122.419 3.560 RESID 771 (A): HA 5.234 5.234 5.107 0.127 RESID 771 (A): CA 50.642 50.642 50.614 0.028 RESID 771 (A): CB 19.655 19.655 19.608 0.047 RESID 771 (A): H 9.069 9.069 8.149 0.920 RESID 772 (V): N 113.901 113.901 119.847 -5.946 RESID 772 (V): HA 4.811 4.811 4.851 -0.040 RESID 772 (V): CA 59.149 59.149 59.364 -0.215 RESID 772 (V): CB 35.246 35.246 34.958 0.288 RESID 772 (V): H 9.024 9.024 9.061 -0.037 RESID 773 (C): N 119.222 119.222 117.486 1.736 RESID 773 (C): HA 5.607 5.607 6.036 -0.429 RESID 773 (C): CA 56.758 56.758 56.016 0.742 RESID 773 (C): CB 29.841 29.841 31.832 -1.991 RESID 773 (C): H 8.597 8.597 8.388 0.209 RESID 774 (A): N 124.328 124.328 125.439 -1.111 RESID 774 (A): HA 4.803 4.803 4.716 0.087 RESID 774 (A): CA 51.231 51.231 51.443 -0.212 RESID 774 (A): CB 24.125 24.125 21.638 2.487 RESID 774 (A): H 9.238 9.238 8.817 0.421 RESID 775 (H): HA 5.256 5.256 5.128 0.128 RESID 775 (H): CA 56.529 56.529 55.439 1.090 RESID 775 (H): CB 30.133 30.133 30.351 -0.218 RESID 776 (S): N 110.366 110.366 115.116 -4.750 RESID 776 (S): HA 4.766 4.766 4.781 -0.015 RESID 776 (S): CA 57.029 57.029 57.373 -0.344 RESID 776 (S): H 7.550 7.550 7.823 -0.273 RESID 777 (K): HA 3.587 3.587 3.479 0.108 RESID 777 (K): CA 60.436 60.436 60.473 -0.037 RESID 777 (K): CB 32.204 32.204 31.876 0.328 RESID 778 (K): N 118.469 118.469 117.704 0.765 RESID 778 (K): HA 3.764 3.764 3.838 -0.074 RESID 778 (K): CA 59.911 59.911 59.177 0.734 RESID 778 (K): CB 33.685 33.685 31.530 2.155 RESID 778 (K): H 8.151 8.151 8.350 -0.199 RESID 779 (Q): N 117.975 117.975 118.639 -0.664 RESID 779 (Q): HA 4.013 4.013 4.054 -0.041 RESID 779 (Q): CA 57.909 57.909 58.646 -0.737 RESID 779 (Q): CB 28.560 28.560 28.350 0.210 RESID 779 (Q): H 7.773 7.773 8.416 -0.643 RESID 780 (G): N 108.214 108.214 108.560 -0.346 RESID 780 (G): CA 48.011 48.011 47.017 0.994 RESID 780 (G): H 8.273 8.273 8.207 0.066 RESID 781 (K): N 120.027 120.027 121.956 -1.929 RESID 781 (K): HA 3.089 3.089 3.653 -0.564 RESID 781 (K): CA 60.358 60.358 59.650 0.708 RESID 781 (K): CB 31.686 31.686 31.788 -0.102 RESID 781 (K): H 7.307 7.307 7.751 -0.444 RESID 782 (Q): N 117.131 117.131 118.749 -1.618 RESID 782 (Q): HA 3.768 3.768 3.821 -0.053 RESID 782 (Q): CA 59.795 59.795 59.417 0.378 RESID 782 (Q): CB 28.553 28.553 28.607 -0.054 RESID 782 (Q): H 7.227 7.227 8.062 -0.835 RESID 783 (E): N 117.958 117.958 119.040 -1.082 RESID 783 (E): HA 4.203 4.203 4.055 0.148 RESID 783 (E): CA 58.964 58.964 59.056 -0.092 RESID 783 (E): CB 28.959 28.959 29.159 -0.200 RESID 783 (E): H 8.896 8.896 8.598 0.298 RESID 784 (A): N 124.176 124.176 122.784 1.392 RESID 784 (A): HA 4.134 4.134 4.021 0.113 RESID 784 (A): CA 55.215 55.215 55.455 -0.240 RESID 784 (A): CB 17.597 17.597 18.418 -0.821 RESID 784 (A): H 8.532 8.532 8.236 0.296 RESID 785 (A): N 121.847 121.847 120.621 1.226 RESID 785 (A): HA 4.042 4.042 3.941 0.101 RESID 785 (A): CA 55.169 55.169 55.080 0.089 RESID 785 (A): CB 18.393 18.393 18.475 -0.082 RESID 785 (A): H 8.402 8.402 7.985 0.417 RESID 786 (D): N 120.625 120.625 120.189 0.436 RESID 786 (D): HA 4.152 4.152 4.230 -0.078 RESID 786 (D): CA 58.171 58.171 57.579 0.592 RESID 786 (D): CB 42.516 42.516 40.627 1.889 RESID 786 (D): H 8.524 8.524 8.437 0.087 RESID 787 (A): N 118.408 118.408 120.881 -2.473 RESID 787 (A): HA 3.976 3.976 4.137 -0.161 RESID 787 (A): CA 55.116 55.116 54.919 0.197 RESID 787 (A): CB 18.270 18.270 18.383 -0.113 RESID 787 (A): H 8.191 8.191 8.109 0.082 RESID 788 (A): N 118.510 118.510 121.493 -2.983 RESID 788 (A): HA 3.704 3.704 4.103 -0.399 RESID 788 (A): CA 54.893 54.893 54.824 0.069 RESID 788 (A): CB 18.573 18.573 17.922 0.651 RESID 788 (A): H 7.533 7.533 7.898 -0.365 RESID 789 (L): N 117.413 117.413 118.770 -1.357 RESID 789 (L): HA 3.690 3.690 3.795 -0.105 RESID 789 (L): CA 58.180 58.180 57.872 0.308 RESID 789 (L): CB 42.104 42.104 41.403 0.701 RESID 789 (L): H 8.520 8.520 8.033 0.487 RESID 790 (R): N 116.360 116.360 119.113 -2.753 RESID 790 (R): HA 3.918 3.918 4.035 -0.117 RESID 790 (R): CA 60.803 60.803 59.334 1.470 RESID 790 (R): CB 29.761 29.761 29.504 0.257 RESID 790 (R): H 8.293 8.293 7.576 0.717 RESID 791 (V): N 120.700 120.700 120.662 0.038 RESID 791 (V): HA 3.912 3.912 3.645 0.267 RESID 791 (V): CA 66.484 66.484 66.848 -0.364 RESID 791 (V): CB 31.736 31.736 31.525 0.211 RESID 791 (V): H 7.455 7.455 7.536 -0.081 RESID 792 (L): N 120.706 120.706 119.762 0.944 RESID 792 (L): HA 4.032 4.032 3.855 0.177 RESID 792 (L): CA 57.867 57.867 57.893 -0.026 RESID 792 (L): CB 42.247 42.247 41.121 1.126 RESID 792 (L): H 8.007 8.007 7.639 0.368 RESID 793 (I): N 118.876 118.876 119.200 -0.324 RESID 793 (I): HA 3.729 3.729 3.586 0.143 RESID 793 (I): CA 65.001 65.001 65.525 -0.524 RESID 793 (I): CB 38.955 38.955 37.613 1.342 RESID 793 (I): H 8.778 8.778 8.664 0.114 RESID 794 (G): N 107.008 107.008 106.561 0.447 RESID 794 (G): CA 46.633 46.633 46.802 -0.169 RESID 794 (G): H 7.810 7.810 8.140 -0.330 RESID 795 (E): N 119.866 119.866 121.338 -1.472 RESID 795 (E): HA 4.356 4.356 4.017 0.339 RESID 795 (E): CA 57.704 57.704 59.148 -1.444 RESID 795 (E): CB 30.080 30.080 29.579 0.501 RESID 795 (E): H 7.978 7.978 8.162 -0.184 RESID 796 (N): N 118.365 118.365 118.096 0.269 RESID 796 (N): HA 4.782 4.782 4.583 0.199 RESID 796 (N): CA 54.582 54.582 55.699 -1.117 RESID 796 (N): CB 40.045 40.045 38.524 1.521 RESID 796 (N): H 8.053 8.053 8.164 -0.111 RESID 797 (E): N 120.368 120.368 119.452 0.916 RESID 797 (E): HA 4.336 4.336 4.145 0.191 RESID 797 (E): CA 57.624 57.624 58.865 -1.241 RESID 797 (E): CB 30.342 30.342 29.099 1.242 RESID 797 (E): H 8.225 8.225 8.016 0.209 RESID 798 (K): N 120.614 120.614 116.998 3.616 RESID 798 (K): H 8.088 8.088 7.566 0.522 RESID 799 (A): N 124.642 124.642 120.686 3.956 RESID 799 (A): HA 4.441 4.441 4.455 -0.014 RESID 799 (A): CA 52.692 52.692 52.267 0.425 RESID 799 (A): CB 19.617 19.617 19.658 -0.041 RESID 799 (A): H 8.138 8.138 7.728 0.410 RESID 800 (E): N 120.408 120.408 118.594 1.814 RESID 800 (E): HA 4.395 4.395 4.275 0.120 RESID 800 (E): CA 56.810 56.810 55.967 0.843 RESID 800 (E): CB 30.604 30.604 28.179 2.425 RESID 800 (E): H 8.337 8.337 8.316 0.021 N HA C CA CB H RESID 715 (K): ----- -0.132 ----- 1.561 0.273 ----- RESID 716 (I): 1.941 0.152 ----- 0.127 0.977 0.154 RESID 717 (G): 0.997 ----- ----- -0.501 ----- -0.246 RESID 718 (E): -1.827 0.122 ----- -0.518 0.869 0.192 RESID 719 (L): -1.148 -0.006 ----- 0.272 1.284 0.562 RESID 720 (V): -1.324 0.058 ----- -1.170 0.690 -0.399 RESID 721 (R): -1.257 0.245 ----- -1.012 -0.074 0.027 RESID 722 (Y): 0.068 0.007 ----- -0.971 0.571 0.142 RESID 723 (L): 2.835 -0.092 ----- 0.518 -0.116 0.178 RESID 724 (N): 0.232 -0.109 ----- 0.126 0.287 1.044 RESID 725 (T): -4.237 0.175 ----- -0.737 0.709 0.275 RESID 726 (N): -1.764 0.029 ----- 1.414 -1.932 0.541 RESID 727 (P): ----- -0.270 ----- 0.276 -0.900 ----- RESID 728 (V): -0.355 -0.280 ----- 1.113 0.810 0.543 RESID 729 (G): -1.869 ----- ----- 0.968 ----- -1.194 RESID 730 (G): -0.597 ----- ----- 0.897 ----- 0.739 RESID 731 (L): 0.118 -0.008 ----- 0.138 0.687 -0.005 RESID 732 (L): 0.095 0.177 ----- 0.253 -0.477 0.422 RESID 733 (E): 1.121 0.295 ----- -0.032 0.014 0.049 RESID 734 (Y): 0.718 0.185 ----- 0.407 -0.295 -0.093 RESID 735 (A): 1.539 0.123 ----- 1.117 0.522 0.915 RESID 736 (R): -0.326 0.211 ----- 0.205 -0.042 -0.011 RESID 737 (S): 3.559 -0.199 ----- 0.787 -0.265 -0.086 RESID 738 (H): 0.437 -0.231 ----- 0.747 -0.521 -0.329 RESID 739 (G): 0.239 ----- ----- 1.343 ----- -0.576 RESID 740 (F): -1.400 0.516 ----- -1.513 2.168 0.298 RESID 741 (A): 0.654 0.106 ----- 0.463 -0.615 -0.038 RESID 742 (A): -4.348 0.179 ----- 0.104 1.022 -0.188 RESID 743 (E): -4.190 -0.121 ----- 0.103 1.952 -0.156 RESID 744 (F): -5.004 -0.022 ----- -0.892 0.472 -0.263 RESID 745 (K): 0.450 -0.226 ----- 0.723 -2.580 0.755 RESID 746 (L): 3.150 0.337 ----- 0.127 -1.238 0.058 RESID 747 (V): 4.951 -0.246 ----- 0.126 0.582 0.267 RESID 748 (D): -5.941 -0.018 ----- 1.335 2.195 -0.238 RESID 749 (Q): -2.682 0.028 ----- -0.428 1.428 -1.001 RESID 750 (S): -1.679 -0.192 ----- 0.027 1.042 0.286 RESID 751 (G): -1.808 ----- ----- -0.109 ----- 0.107 RESID 752 (P): ----- 0.174 ----- 0.320 -0.030 ----- RESID 753 (P): ----- -0.061 ----- 0.834 0.321 ----- RESID 754 (H): -5.393 0.188 ----- -0.972 0.799 -0.337 RESID 755 (E): 2.048 -0.161 ----- 1.520 0.319 -0.468 RESID 756 (P): ----- 0.430 ----- 0.406 1.381 ----- RESID 757 (K): -7.409 -0.115 ----- 0.755 1.839 -0.574 RESID 758 (F): -6.812 -0.095 ----- 0.209 2.651 -0.630 RESID 759 (V): -2.948 0.618 ----- -0.635 1.839 -0.602 RESID 760 (Y): -2.190 0.564 ----- -0.233 4.627 -0.238 RESID 761 (Q): -7.636 -0.914 ----- 1.921 -0.598 0.661 RESID 762 (A): -1.273 0.635 ----- 0.415 0.402 1.034 RESID 763 (K): -5.294 0.472 ----- 0.083 3.402 -0.500 RESID 764 (V): -4.057 -0.263 ----- 0.094 3.820 0.244 RESID 765 (G): 0.913 ----- ----- 0.182 ----- 0.251 RESID 766 (G): ----- ----- ----- 0.885 ----- ----- RESID 767 (R): -2.611 -0.301 ----- 1.581 0.585 0.053 RESID 768 (W): -4.505 -0.375 ----- 0.109 0.890 -0.778 RESID 769 (F): -6.237 -0.056 ----- 2.256 -0.791 -1.284 RESID 770 (P): ----- -0.017 ----- 2.561 -0.006 ----- RESID 771 (A): 3.560 0.127 ----- 0.028 0.047 0.920 RESID 772 (V): -5.946 -0.040 ----- -0.215 0.288 -0.037 RESID 773 (C): 1.736 -0.429 ----- 0.742 -1.991 0.209 RESID 774 (A): -1.111 0.087 ----- -0.212 2.487 0.421 RESID 775 (H): ----- 0.128 ----- 1.090 -0.218 ----- RESID 776 (S): -4.750 -0.015 ----- -0.344 ----- -0.273 RESID 777 (K): ----- 0.108 ----- -0.037 0.328 ----- RESID 778 (K): 0.765 -0.074 ----- 0.734 2.155 -0.199 RESID 779 (Q): -0.664 -0.041 ----- -0.737 0.210 -0.643 RESID 780 (G): -0.346 ----- ----- 0.994 ----- 0.066 RESID 781 (K): -1.929 -0.564 ----- 0.708 -0.102 -0.444 RESID 782 (Q): -1.618 -0.053 ----- 0.378 -0.054 -0.835 RESID 783 (E): -1.082 0.148 ----- -0.092 -0.200 0.298 RESID 784 (A): 1.392 0.113 ----- -0.240 -0.821 0.296 RESID 785 (A): 1.226 0.101 ----- 0.089 -0.082 0.417 RESID 786 (D): 0.436 -0.078 ----- 0.592 1.889 0.087 RESID 787 (A): -2.473 -0.161 ----- 0.197 -0.113 0.082 RESID 788 (A): -2.983 -0.399 ----- 0.069 0.651 -0.365 RESID 789 (L): -1.357 -0.105 ----- 0.308 0.701 0.487 RESID 790 (R): -2.753 -0.117 ----- 1.470 0.257 0.717 RESID 791 (V): 0.038 0.267 ----- -0.364 0.211 -0.081 RESID 792 (L): 0.944 0.177 ----- -0.026 1.126 0.368 RESID 793 (I): -0.324 0.143 ----- -0.524 1.342 0.114 RESID 794 (G): 0.447 ----- ----- -0.169 ----- -0.330 RESID 795 (E): -1.472 0.339 ----- -1.444 0.501 -0.184 RESID 796 (N): 0.269 0.199 ----- -1.117 1.521 -0.111 RESID 797 (E): 0.916 0.191 ----- -1.241 1.242 0.209 RESID 798 (K): 3.616 ----- ----- ----- ----- 0.522 RESID 799 (A): 3.956 -0.014 ----- 0.425 -0.041 0.410 RESID 800 (E): 1.814 0.120 ----- 0.843 2.425 0.021 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 78 Average Difference: 1.013 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 95 Average Difference: -0.029 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 86 Average Difference: -0.263 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 76 Average Difference: -0.589 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 78 Average Difference: -0.020 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 122.432 -1.783 RESID 713 (V): HA 4.120 4.120 4.166 -0.046 RESID 713 (V): CA 63.009 63.009 61.869 1.140 RESID 713 (V): CB 32.747 32.747 32.964 -0.217 RESID 713 (V): H 8.051 8.051 8.272 -0.221 RESID 715 (K): HA 4.481 4.481 4.427 0.054 RESID 715 (K): CA 56.754 56.754 55.439 1.315 RESID 715 (K): CB 33.015 33.015 32.959 0.056 RESID 716 (I): N 121.593 121.593 127.082 -5.489 RESID 716 (I): HA 4.099 4.099 3.966 0.133 RESID 716 (I): CA 62.829 62.829 62.347 0.482 RESID 716 (I): CB 38.166 38.166 37.419 0.747 RESID 716 (I): H 8.406 8.406 8.575 -0.169 RESID 717 (G): N 108.628 108.628 107.464 1.164 RESID 717 (G): CA 46.674 46.674 46.821 -0.147 RESID 717 (G): H 8.476 8.476 8.579 -0.103 RESID 718 (E): N 119.944 119.944 121.900 -1.956 RESID 718 (E): HA 4.277 4.277 4.156 0.121 RESID 718 (E): CA 58.187 58.187 58.745 -0.558 RESID 718 (E): CB 30.037 30.037 29.620 0.416 RESID 718 (E): H 8.055 8.055 7.740 0.315 RESID 719 (L): N 118.538 118.538 119.517 -0.979 RESID 719 (L): HA 4.378 4.378 4.379 -0.001 RESID 719 (L): CA 57.342 57.342 57.259 0.083 RESID 719 (L): CB 42.040 42.040 40.672 1.369 RESID 719 (L): H 8.098 8.098 7.530 0.568 RESID 720 (V): N 117.613 117.613 117.860 -0.247 RESID 720 (V): HA 3.704 3.704 3.640 0.064 RESID 720 (V): CA 65.619 65.619 66.845 -1.226 RESID 720 (V): CB 31.924 31.924 31.366 0.558 RESID 720 (V): H 7.838 7.838 8.003 -0.165 RESID 721 (R): N 118.905 118.905 120.097 -1.192 RESID 721 (R): HA 4.179 4.179 3.951 0.228 RESID 721 (R): CA 58.420 58.420 59.400 -0.980 RESID 721 (R): CB 29.587 29.587 29.458 0.129 RESID 721 (R): H 7.614 7.614 7.569 0.045 RESID 722 (Y): N 117.574 117.574 119.425 -1.851 RESID 722 (Y): HA 4.349 4.349 4.332 0.017 RESID 722 (Y): CA 60.065 60.065 61.419 -1.355 RESID 722 (Y): CB 38.831 38.831 38.236 0.595 RESID 722 (Y): H 7.885 7.885 7.790 0.095 RESID 723 (L): N 120.520 120.520 118.123 2.397 RESID 723 (L): HA 3.995 3.995 4.101 -0.106 RESID 723 (L): CA 57.555 57.555 56.873 0.682 RESID 723 (L): CB 42.038 42.038 41.833 0.205 RESID 723 (L): H 7.794 7.794 7.566 0.228 RESID 724 (N): N 115.161 115.161 114.617 0.544 RESID 724 (N): HA 4.612 4.612 4.731 -0.119 RESID 724 (N): CA 55.237 55.237 54.789 0.448 RESID 724 (N): CB 39.277 39.277 39.384 -0.107 RESID 724 (N): H 8.892 8.892 7.780 1.112 RESID 725 (T): N 110.273 110.273 113.851 -3.578 RESID 725 (T): HA 4.527 4.527 4.395 0.132 RESID 725 (T): CA 62.903 62.903 63.505 -0.602 RESID 725 (T): CB 70.619 70.619 70.175 0.444 RESID 725 (T): H 7.874 7.874 7.399 0.475 RESID 726 (N): N 117.048 117.048 119.095 -2.047 RESID 726 (N): HA 5.139 5.139 5.099 0.040 RESID 726 (N): CA 51.838 51.838 50.841 0.997 RESID 726 (N): CB 37.907 37.907 39.630 -1.723 RESID 726 (N): H 8.613 8.613 7.645 0.968 RESID 727 (P): HA 4.064 4.064 4.357 -0.293 RESID 727 (P): CA 65.509 65.509 65.323 0.187 RESID 727 (P): CB 31.445 31.445 32.399 -0.954 RESID 728 (V): N 118.643 118.643 118.984 -0.341 RESID 728 (V): HA 3.400 3.400 3.683 -0.283 RESID 728 (V): CA 67.566 67.566 66.474 1.092 RESID 728 (V): CB 31.426 31.426 30.641 0.785 RESID 728 (V): H 8.182 8.182 7.650 0.532 RESID 729 (G): N 105.307 105.307 107.273 -1.966 RESID 729 (G): CA 47.650 47.650 46.716 0.934 RESID 729 (G): H 7.297 7.297 8.508 -1.211 RESID 730 (G): N 109.038 109.038 109.664 -0.626 RESID 730 (G): CA 46.692 46.692 45.833 0.859 RESID 730 (G): H 8.080 8.080 7.556 0.524 RESID 731 (L): N 123.822 123.822 123.626 0.196 RESID 731 (L): HA 4.036 4.036 4.021 0.015 RESID 731 (L): CA 57.596 57.596 57.496 0.100 RESID 731 (L): CB 42.215 42.215 41.553 0.662 RESID 731 (L): H 8.287 8.287 8.318 -0.031 RESID 732 (L): N 118.759 118.759 118.450 0.309 RESID 732 (L): HA 4.086 4.086 3.905 0.181 RESID 732 (L): CA 58.508 58.508 58.145 0.363 RESID 732 (L): CB 40.983 40.983 41.451 -0.468 RESID 732 (L): H 8.412 8.412 8.041 0.371 RESID 733 (E): N 121.155 121.155 120.213 0.942 RESID 733 (E): HA 4.273 4.273 3.975 0.298 RESID 733 (E): CA 59.073 59.073 59.148 -0.075 RESID 733 (E): CB 28.980 28.980 29.040 -0.060 RESID 733 (E): H 8.003 8.003 7.965 0.038 RESID 734 (Y): N 122.518 122.518 121.574 0.944 RESID 734 (Y): HA 4.181 4.181 3.984 0.197 RESID 734 (Y): CA 61.959 61.959 61.491 0.468 RESID 734 (Y): CB 37.844 37.844 38.142 -0.298 RESID 734 (Y): H 8.419 8.419 8.434 -0.015 RESID 735 (A): N 122.353 122.353 121.031 1.322 RESID 735 (A): HA 3.812 3.812 3.780 0.032 RESID 735 (A): CA 56.172 56.172 55.048 1.124 RESID 735 (A): CB 18.833 18.833 18.590 0.243 RESID 735 (A): H 8.777 8.777 7.977 0.800 RESID 736 (R): N 118.852 118.852 117.995 0.857 RESID 736 (R): HA 4.173 4.173 4.094 0.079 RESID 736 (R): CA 59.523 59.523 58.587 0.937 RESID 736 (R): CB 30.156 30.156 29.857 0.299 RESID 736 (R): H 8.570 8.570 8.332 0.238 RESID 737 (S): N 115.125 115.125 113.685 1.440 RESID 737 (S): HA 4.149 4.149 4.369 -0.220 RESID 737 (S): CA 61.300 61.300 60.242 1.058 RESID 737 (S): CB 63.166 63.166 63.564 -0.398 RESID 737 (S): H 8.257 8.257 8.321 -0.064 RESID 738 (H): N 117.591 117.591 116.567 1.024 RESID 738 (H): HA 4.340 4.340 4.596 -0.256 RESID 738 (H): CA 57.008 57.008 56.012 0.996 RESID 738 (H): CB 30.530 30.530 31.239 -0.709 RESID 738 (H): H 7.300 7.300 7.680 -0.380 RESID 739 (G): N 107.604 107.604 107.859 -0.255 RESID 739 (G): CA 46.131 46.131 45.168 0.963 RESID 739 (G): H 7.638 7.638 8.021 -0.383 RESID 740 (F): N 118.114 118.114 119.973 -1.859 RESID 740 (F): HA 5.187 5.187 4.552 0.635 RESID 740 (F): CA 54.403 54.403 56.371 -1.968 RESID 740 (F): CB 42.982 42.982 40.639 2.343 RESID 740 (F): H 8.138 8.138 7.910 0.228 RESID 741 (A): N 122.577 122.577 121.958 0.619 RESID 741 (A): HA 4.655 4.655 4.538 0.117 RESID 741 (A): CA 51.271 51.271 50.923 0.348 RESID 741 (A): CB 19.976 19.976 19.671 0.305 RESID 741 (A): H 8.550 8.550 8.701 -0.151 RESID 742 (A): N 124.016 124.016 128.641 -4.625 RESID 742 (A): HA 4.906 4.906 4.646 0.260 RESID 742 (A): CA 51.029 51.029 51.133 -0.104 RESID 742 (A): CB 20.360 20.360 19.794 0.566 RESID 742 (A): H 8.511 8.511 8.666 -0.155 RESID 743 (E): N 120.968 120.968 122.565 -1.597 RESID 743 (E): HA 4.550 4.550 4.661 -0.111 RESID 743 (E): CA 54.766 54.766 54.370 0.396 RESID 743 (E): CB 33.989 33.989 33.846 0.142 RESID 743 (E): H 8.628 8.628 8.259 0.369 RESID 744 (F): N 120.078 120.078 118.991 1.087 RESID 744 (F): HA 4.815 4.815 5.128 -0.313 RESID 744 (F): CA 57.171 57.171 57.091 0.080 RESID 744 (F): CB 40.375 40.375 41.209 -0.834 RESID 744 (F): H 8.792 8.792 8.702 0.090 RESID 745 (K): N 124.937 124.937 123.875 1.062 RESID 745 (K): HA 4.593 4.593 4.814 -0.221 RESID 745 (K): CA 55.070 55.070 54.401 0.668 RESID 745 (K): CB 33.545 33.545 35.622 -2.077 RESID 745 (K): H 9.180 9.180 8.863 0.317 RESID 746 (L): N 129.002 129.002 126.034 2.968 RESID 746 (L): HA 3.924 3.924 3.977 -0.053 RESID 746 (L): CA 54.698 54.698 54.665 0.033 RESID 746 (L): CB 40.579 40.579 41.559 -0.980 RESID 746 (L): H 8.687 8.687 8.563 0.124 RESID 747 (V): N 131.114 131.114 126.595 4.519 RESID 747 (V): HA 3.745 3.745 3.974 -0.229 RESID 747 (V): CA 64.134 64.134 64.724 -0.590 RESID 747 (V): CB 32.971 32.971 32.712 0.259 RESID 747 (V): H 9.033 9.033 8.904 0.129 RESID 748 (D): N 113.346 113.346 119.081 -5.735 RESID 748 (D): HA 4.784 4.784 4.811 -0.027 RESID 748 (D): CA 54.334 54.334 52.906 1.428 RESID 748 (D): CB 46.191 46.191 43.928 2.263 RESID 748 (D): H 7.426 7.426 7.578 -0.152 RESID 749 (Q): N 120.867 120.867 123.871 -3.004 RESID 749 (Q): HA 5.070 5.070 4.831 0.239 RESID 749 (Q): CA 54.603 54.603 55.111 -0.508 RESID 749 (Q): CB 31.923 31.923 30.755 1.168 RESID 749 (Q): H 7.647 7.647 8.683 -1.036 RESID 750 (S): N 119.661 119.661 124.262 -4.601 RESID 750 (S): HA 4.791 4.791 4.626 0.165 RESID 750 (S): CA 57.575 57.575 57.492 0.083 RESID 750 (S): CB 65.910 65.910 63.105 2.805 RESID 750 (S): H 8.891 8.891 8.290 0.601 RESID 751 (G): N 106.531 106.531 110.620 -4.089 RESID 751 (G): CA 44.214 44.214 42.690 1.524 RESID 751 (G): H 8.183 8.183 7.612 0.571 RESID 752 (P): HA 4.848 4.848 4.553 0.295 RESID 752 (P): CA 61.538 61.538 61.442 0.096 RESID 752 (P): CB 30.898 30.898 30.835 0.063 RESID 753 (P): HA 4.226 4.226 4.211 0.015 RESID 753 (P): CA 65.345 65.345 64.980 0.365 RESID 753 (P): CB 31.907 31.907 31.512 0.395 RESID 754 (H): N 109.780 109.780 114.073 -4.293 RESID 754 (H): HA 4.758 4.758 4.649 0.109 RESID 754 (H): CA 56.229 56.229 56.787 -0.558 RESID 754 (H): CB 30.494 30.494 29.901 0.594 RESID 754 (H): H 7.707 7.707 8.310 -0.603 RESID 755 (E): N 122.843 122.843 120.492 2.351 RESID 755 (E): HA 4.612 4.612 4.764 -0.152 RESID 755 (E): CA 54.649 54.649 53.127 1.522 RESID 755 (E): CB 30.813 30.813 30.946 -0.133 RESID 755 (E): H 7.404 7.404 7.116 0.288 RESID 756 (P): HA 4.617 4.617 4.099 0.518 RESID 756 (P): CA 63.116 63.116 62.546 0.570 RESID 756 (P): CB 33.251 33.251 30.396 2.855 RESID 757 (K): N 119.032 119.032 125.314 -6.282 RESID 757 (K): HA 4.604 4.604 4.500 0.104 RESID 757 (K): CA 55.644 55.644 55.511 0.133 RESID 757 (K): CB 35.196 35.196 33.151 2.045 RESID 757 (K): H 8.195 8.195 7.631 0.564 RESID 758 (F): N 120.288 120.288 125.509 -5.221 RESID 758 (F): HA 5.040 5.040 4.989 0.051 RESID 758 (F): CA 56.816 56.816 56.651 0.165 RESID 758 (F): CB 43.300 43.300 41.493 1.807 RESID 758 (F): H 8.844 8.844 9.241 -0.397 RESID 759 (V): N 121.385 121.385 121.285 0.100 RESID 759 (V): HA 5.392 5.392 4.938 0.454 RESID 759 (V): CA 60.650 60.650 61.087 -0.437 RESID 759 (V): CB 33.238 33.238 32.096 1.142 RESID 759 (V): H 8.609 8.609 9.250 -0.641 RESID 760 (Y): N 126.374 126.374 128.224 -1.850 RESID 760 (Y): HA 5.797 5.797 5.398 0.399 RESID 760 (Y): CA 56.920 56.920 56.906 0.014 RESID 760 (Y): CB 46.853 46.853 42.050 4.803 RESID 760 (Y): H 8.903 8.903 9.260 -0.357 RESID 761 (Q): N 115.228 115.228 123.014 -7.786 RESID 761 (Q): HA 4.824 4.824 5.750 -0.926 RESID 761 (Q): CA 55.526 55.526 53.279 2.247 RESID 761 (Q): CB 33.318 33.318 33.851 -0.533 RESID 761 (Q): H 9.016 9.016 8.912 0.104 RESID 762 (A): N 128.023 128.023 129.227 -1.204 RESID 762 (A): HA 5.181 5.181 4.724 0.457 RESID 762 (A): CA 50.875 50.875 50.164 0.711 RESID 762 (A): CB 20.151 20.151 19.864 0.287 RESID 762 (A): H 9.500 9.500 8.528 0.972 RESID 763 (K): N 122.022 122.022 127.201 -5.179 RESID 763 (K): HA 4.864 4.864 4.289 0.575 RESID 763 (K): CA 55.145 55.145 54.826 0.319 RESID 763 (K): CB 36.456 36.456 32.913 3.543 RESID 763 (K): H 8.347 8.347 8.356 -0.009 RESID 764 (V): N 123.980 123.980 128.212 -4.232 RESID 764 (V): HA 4.627 4.627 4.129 0.498 RESID 764 (V): CA 60.966 60.966 60.896 0.070 RESID 764 (V): CB 34.820 34.820 29.565 5.255 RESID 764 (V): H 8.703 8.703 8.411 0.292 RESID 765 (G): N 119.292 119.292 118.358 0.934 RESID 765 (G): CA 46.623 46.623 46.783 -0.160 RESID 765 (G): H 9.151 9.151 9.042 0.109 RESID 766 (G): CA 45.190 45.190 44.462 0.728 RESID 767 (R): N 119.571 119.571 122.401 -2.830 RESID 767 (R): HA 4.393 4.393 4.774 -0.381 RESID 767 (R): CA 55.349 55.349 53.823 1.526 RESID 767 (R): CB 32.319 32.319 31.678 0.641 RESID 767 (R): H 7.595 7.595 7.811 -0.216 RESID 768 (W): N 122.976 122.976 127.379 -4.403 RESID 768 (W): HA 4.570 4.570 5.024 -0.454 RESID 768 (W): CA 56.466 56.466 56.278 0.188 RESID 768 (W): CB 30.218 30.218 29.418 0.800 RESID 768 (W): H 8.056 8.056 8.862 -0.806 RESID 769 (F): N 116.997 116.997 123.283 -6.286 RESID 769 (F): HA 4.750 4.750 4.757 -0.007 RESID 769 (F): CA 57.729 57.729 55.891 1.838 RESID 769 (F): CB 39.297 39.297 39.967 -0.670 RESID 769 (F): H 7.532 7.532 8.869 -1.337 RESID 770 (P): HA 4.724 4.724 4.758 -0.034 RESID 770 (P): CA 64.299 64.299 61.580 2.719 RESID 770 (P): CB 33.775 33.775 33.782 -0.007 RESID 771 (A): N 125.979 125.979 121.726 4.253 RESID 771 (A): HA 5.234 5.234 4.997 0.237 RESID 771 (A): CA 50.642 50.642 50.757 -0.115 RESID 771 (A): CB 19.655 19.655 19.976 -0.321 RESID 771 (A): H 9.069 9.069 8.296 0.773 RESID 772 (V): N 113.901 113.901 120.114 -6.213 RESID 772 (V): HA 4.811 4.811 4.860 -0.049 RESID 772 (V): CA 59.149 59.149 59.659 -0.510 RESID 772 (V): CB 35.246 35.246 35.344 -0.098 RESID 772 (V): H 9.024 9.024 8.829 0.195 RESID 773 (C): N 119.222 119.222 117.983 1.239 RESID 773 (C): HA 5.607 5.607 5.984 -0.377 RESID 773 (C): CA 56.758 56.758 55.557 1.201 RESID 773 (C): CB 29.841 29.841 31.645 -1.804 RESID 773 (C): H 8.597 8.597 8.428 0.169 RESID 774 (A): N 124.328 124.328 125.414 -1.086 RESID 774 (A): HA 4.803 4.803 4.556 0.247 RESID 774 (A): CA 51.231 51.231 51.386 -0.155 RESID 774 (A): CB 24.125 24.125 21.638 2.487 RESID 774 (A): H 9.238 9.238 9.015 0.223 RESID 775 (H): HA 5.256 5.256 4.806 0.450 RESID 775 (H): CA 56.529 56.529 55.396 1.133 RESID 775 (H): CB 30.133 30.133 29.442 0.691 RESID 776 (S): N 110.366 110.366 114.668 -4.302 RESID 776 (S): HA 4.766 4.766 4.861 -0.095 RESID 776 (S): CA 57.029 57.029 56.247 0.782 RESID 776 (S): H 7.550 7.550 7.721 -0.171 RESID 777 (K): HA 3.587 3.587 3.937 -0.350 RESID 777 (K): CA 60.436 60.436 59.618 0.818 RESID 777 (K): CB 32.204 32.204 32.149 0.055 RESID 778 (K): N 118.469 118.469 118.487 -0.018 RESID 778 (K): HA 3.764 3.764 3.823 -0.059 RESID 778 (K): CA 59.911 59.911 59.568 0.343 RESID 778 (K): CB 33.685 33.685 32.129 1.556 RESID 778 (K): H 8.151 8.151 7.895 0.256 RESID 779 (Q): N 117.975 117.975 118.481 -0.506 RESID 779 (Q): HA 4.013 4.013 3.983 0.030 RESID 779 (Q): CA 57.909 57.909 58.667 -0.758 RESID 779 (Q): CB 28.560 28.560 28.548 0.012 RESID 779 (Q): H 7.773 7.773 7.675 0.098 RESID 780 (G): N 108.214 108.214 107.915 0.299 RESID 780 (G): CA 48.011 48.011 47.081 0.930 RESID 780 (G): H 8.273 8.273 8.460 -0.187 RESID 781 (K): N 120.027 120.027 121.700 -1.673 RESID 781 (K): HA 3.089 3.089 3.719 -0.630 RESID 781 (K): CA 60.358 60.358 59.383 0.975 RESID 781 (K): CB 31.686 31.686 31.854 -0.168 RESID 781 (K): H 7.307 7.307 7.480 -0.173 RESID 782 (Q): N 117.131 117.131 118.889 -1.758 RESID 782 (Q): HA 3.768 3.768 3.844 -0.076 RESID 782 (Q): CA 59.795 59.795 59.414 0.380 RESID 782 (Q): CB 28.553 28.553 28.667 -0.114 RESID 782 (Q): H 7.227 7.227 8.103 -0.876 RESID 783 (E): N 117.958 117.958 118.986 -1.028 RESID 783 (E): HA 4.203 4.203 4.073 0.130 RESID 783 (E): CA 58.964 58.964 58.751 0.213 RESID 783 (E): CB 28.959 28.959 28.982 -0.023 RESID 783 (E): H 8.896 8.896 8.675 0.221 RESID 784 (A): N 124.176 124.176 123.131 1.045 RESID 784 (A): HA 4.134 4.134 4.029 0.105 RESID 784 (A): CA 55.215 55.215 55.456 -0.241 RESID 784 (A): CB 17.597 17.597 18.384 -0.786 RESID 784 (A): H 8.532 8.532 7.753 0.779 RESID 785 (A): N 121.847 121.847 120.461 1.386 RESID 785 (A): HA 4.042 4.042 3.971 0.071 RESID 785 (A): CA 55.169 55.169 55.069 0.100 RESID 785 (A): CB 18.393 18.393 18.485 -0.092 RESID 785 (A): H 8.402 8.402 8.103 0.299 RESID 786 (D): N 120.625 120.625 120.121 0.504 RESID 786 (D): HA 4.152 4.152 4.241 -0.089 RESID 786 (D): CA 58.171 58.171 57.752 0.419 RESID 786 (D): CB 42.516 42.516 40.731 1.785 RESID 786 (D): H 8.524 8.524 8.246 0.278 RESID 787 (A): N 118.408 118.408 121.125 -2.717 RESID 787 (A): HA 3.976 3.976 4.150 -0.174 RESID 787 (A): CA 55.116 55.116 54.928 0.188 RESID 787 (A): CB 18.270 18.270 18.359 -0.089 RESID 787 (A): H 8.191 8.191 8.242 -0.051 RESID 788 (A): N 118.510 118.510 121.830 -3.320 RESID 788 (A): HA 3.704 3.704 4.088 -0.384 RESID 788 (A): CA 54.893 54.893 54.975 -0.082 RESID 788 (A): CB 18.573 18.573 17.926 0.647 RESID 788 (A): H 7.533 7.533 8.041 -0.508 RESID 789 (L): N 117.413 117.413 118.286 -0.873 RESID 789 (L): HA 3.690 3.690 3.766 -0.076 RESID 789 (L): CA 58.180 58.180 57.789 0.391 RESID 789 (L): CB 42.104 42.104 41.376 0.728 RESID 789 (L): H 8.520 8.520 8.124 0.396 RESID 790 (R): N 116.360 116.360 119.391 -3.031 RESID 790 (R): HA 3.918 3.918 3.978 -0.060 RESID 790 (R): CA 60.803 60.803 59.583 1.220 RESID 790 (R): CB 29.761 29.761 29.853 -0.092 RESID 790 (R): H 8.293 8.293 7.566 0.727 RESID 791 (V): N 120.700 120.700 120.483 0.217 RESID 791 (V): HA 3.912 3.912 3.646 0.266 RESID 791 (V): CA 66.484 66.484 66.782 -0.298 RESID 791 (V): CB 31.736 31.736 31.431 0.305 RESID 791 (V): H 7.455 7.455 7.826 -0.371 RESID 792 (L): N 120.706 120.706 119.537 1.169 RESID 792 (L): HA 4.032 4.032 3.795 0.237 RESID 792 (L): CA 57.867 57.867 58.047 -0.180 RESID 792 (L): CB 42.247 42.247 41.065 1.182 RESID 792 (L): H 8.007 8.007 7.480 0.527 RESID 793 (I): N 118.876 118.876 119.026 -0.150 RESID 793 (I): HA 3.729 3.729 3.638 0.091 RESID 793 (I): CA 65.001 65.001 65.412 -0.411 RESID 793 (I): CB 38.955 38.955 37.497 1.458 RESID 793 (I): H 8.778 8.778 8.703 0.075 RESID 794 (G): N 107.008 107.008 106.989 0.019 RESID 794 (G): CA 46.633 46.633 46.902 -0.269 RESID 794 (G): H 7.810 7.810 8.310 -0.500 RESID 795 (E): N 119.866 119.866 121.802 -1.936 RESID 795 (E): HA 4.356 4.356 4.079 0.277 RESID 795 (E): CA 57.704 57.704 58.634 -0.930 RESID 795 (E): CB 30.080 30.080 29.654 0.426 RESID 795 (E): H 7.978 7.978 8.228 -0.250 RESID 796 (N): N 118.365 118.365 116.624 1.741 RESID 796 (N): HA 4.782 4.782 4.609 0.173 RESID 796 (N): CA 54.582 54.582 55.308 -0.726 RESID 796 (N): CB 40.045 40.045 38.900 1.145 RESID 796 (N): H 8.053 8.053 8.176 -0.123 RESID 797 (E): N 120.368 120.368 121.306 -0.938 RESID 797 (E): HA 4.336 4.336 4.027 0.309 RESID 797 (E): CA 57.624 57.624 59.416 -1.792 RESID 797 (E): CB 30.342 30.342 29.727 0.615 RESID 797 (E): H 8.225 8.225 8.169 0.056 RESID 798 (K): N 120.614 120.614 115.104 5.510 RESID 798 (K): H 8.088 8.088 7.554 0.534 RESID 799 (A): N 124.642 124.642 123.574 1.068 RESID 799 (A): HA 4.441 4.441 4.652 -0.211 RESID 799 (A): CA 52.692 52.692 50.883 1.809 RESID 799 (A): CB 19.617 19.617 21.450 -1.833 RESID 799 (A): H 8.138 8.138 7.691 0.447 RESID 800 (E): N 120.408 120.408 122.659 -2.251 RESID 800 (E): HA 4.395 4.395 4.370 0.024 RESID 800 (E): CA 56.810 56.810 55.854 0.956 RESID 800 (E): CB 30.604 30.604 29.414 1.190 RESID 800 (E): H 8.337 8.337 8.625 -0.288 N HA C CA CB H RESID 715 (K): ----- 0.054 ----- 1.315 0.056 ----- RESID 716 (I): -5.489 0.133 ----- 0.482 0.747 -0.169 RESID 717 (G): 1.164 ----- ----- -0.147 ----- -0.103 RESID 718 (E): -1.956 0.121 ----- -0.558 0.416 0.315 RESID 719 (L): -0.979 -0.001 ----- 0.083 1.369 0.568 RESID 720 (V): -0.247 0.064 ----- -1.226 0.558 -0.165 RESID 721 (R): -1.192 0.228 ----- -0.980 0.129 0.045 RESID 722 (Y): -1.851 0.017 ----- -1.355 0.595 0.095 RESID 723 (L): 2.397 -0.106 ----- 0.682 0.205 0.228 RESID 724 (N): 0.544 -0.119 ----- 0.448 -0.107 1.112 RESID 725 (T): -3.578 0.132 ----- -0.602 0.444 0.475 RESID 726 (N): -2.047 0.040 ----- 0.997 -1.723 0.968 RESID 727 (P): ----- -0.293 ----- 0.187 -0.954 ----- RESID 728 (V): -0.341 -0.283 ----- 1.092 0.785 0.532 RESID 729 (G): -1.966 ----- ----- 0.934 ----- -1.211 RESID 730 (G): -0.626 ----- ----- 0.859 ----- 0.524 RESID 731 (L): 0.196 0.015 ----- 0.100 0.662 -0.031 RESID 732 (L): 0.309 0.181 ----- 0.363 -0.468 0.371 RESID 733 (E): 0.942 0.298 ----- -0.075 -0.060 0.038 RESID 734 (Y): 0.944 0.197 ----- 0.468 -0.298 -0.015 RESID 735 (A): 1.322 0.032 ----- 1.124 0.243 0.800 RESID 736 (R): 0.857 0.079 ----- 0.937 0.299 0.238 RESID 737 (S): 1.440 -0.220 ----- 1.058 -0.398 -0.064 RESID 738 (H): 1.024 -0.256 ----- 0.996 -0.709 -0.380 RESID 739 (G): -0.255 ----- ----- 0.963 ----- -0.383 RESID 740 (F): -1.859 0.635 ----- -1.968 2.343 0.228 RESID 741 (A): 0.619 0.117 ----- 0.348 0.305 -0.151 RESID 742 (A): -4.625 0.260 ----- -0.104 0.566 -0.155 RESID 743 (E): -1.597 -0.111 ----- 0.396 0.142 0.369 RESID 744 (F): 1.087 -0.313 ----- 0.080 -0.834 0.090 RESID 745 (K): 1.062 -0.221 ----- 0.668 -2.077 0.317 RESID 746 (L): 2.968 -0.053 ----- 0.033 -0.980 0.124 RESID 747 (V): 4.519 -0.229 ----- -0.590 0.259 0.129 RESID 748 (D): -5.735 -0.027 ----- 1.428 2.263 -0.152 RESID 749 (Q): -3.004 0.239 ----- -0.508 1.168 -1.036 RESID 750 (S): -4.601 0.165 ----- 0.083 2.805 0.601 RESID 751 (G): -4.089 ----- ----- 1.524 ----- 0.571 RESID 752 (P): ----- 0.295 ----- 0.096 0.063 ----- RESID 753 (P): ----- 0.015 ----- 0.365 0.395 ----- RESID 754 (H): -4.293 0.109 ----- -0.558 0.594 -0.603 RESID 755 (E): 2.351 -0.152 ----- 1.522 -0.133 0.288 RESID 756 (P): ----- 0.518 ----- 0.570 2.855 ----- RESID 757 (K): -6.282 0.104 ----- 0.133 2.045 0.564 RESID 758 (F): -5.221 0.051 ----- 0.165 1.807 -0.397 RESID 759 (V): 0.100 0.454 ----- -0.437 1.142 -0.641 RESID 760 (Y): -1.850 0.399 ----- 0.014 4.803 -0.357 RESID 761 (Q): -7.786 -0.926 ----- 2.247 -0.533 0.104 RESID 762 (A): -1.204 0.457 ----- 0.711 0.287 0.972 RESID 763 (K): -5.179 0.575 ----- 0.319 3.543 -0.009 RESID 764 (V): -4.232 0.498 ----- 0.070 5.255 0.292 RESID 765 (G): 0.934 ----- ----- -0.160 ----- 0.109 RESID 766 (G): ----- ----- ----- 0.728 ----- ----- RESID 767 (R): -2.830 -0.381 ----- 1.526 0.641 -0.216 RESID 768 (W): -4.403 -0.454 ----- 0.188 0.800 -0.806 RESID 769 (F): -6.286 -0.007 ----- 1.838 -0.670 -1.337 RESID 770 (P): ----- -0.034 ----- 2.719 -0.007 ----- RESID 771 (A): 4.253 0.237 ----- -0.115 -0.321 0.773 RESID 772 (V): -6.213 -0.049 ----- -0.510 -0.098 0.195 RESID 773 (C): 1.239 -0.377 ----- 1.201 -1.804 0.169 RESID 774 (A): -1.086 0.247 ----- -0.155 2.487 0.223 RESID 775 (H): ----- 0.450 ----- 1.133 0.691 ----- RESID 776 (S): -4.302 -0.095 ----- 0.782 ----- -0.171 RESID 777 (K): ----- -0.350 ----- 0.818 0.055 ----- RESID 778 (K): -0.018 -0.059 ----- 0.343 1.556 0.256 RESID 779 (Q): -0.506 0.030 ----- -0.758 0.012 0.098 RESID 780 (G): 0.299 ----- ----- 0.930 ----- -0.187 RESID 781 (K): -1.673 -0.630 ----- 0.975 -0.168 -0.173 RESID 782 (Q): -1.758 -0.076 ----- 0.380 -0.114 -0.876 RESID 783 (E): -1.028 0.130 ----- 0.213 -0.023 0.221 RESID 784 (A): 1.045 0.105 ----- -0.241 -0.786 0.779 RESID 785 (A): 1.386 0.071 ----- 0.100 -0.092 0.299 RESID 786 (D): 0.504 -0.089 ----- 0.419 1.785 0.278 RESID 787 (A): -2.717 -0.174 ----- 0.188 -0.089 -0.051 RESID 788 (A): -3.320 -0.384 ----- -0.082 0.647 -0.508 RESID 789 (L): -0.873 -0.076 ----- 0.391 0.728 0.396 RESID 790 (R): -3.031 -0.060 ----- 1.220 -0.092 0.727 RESID 791 (V): 0.217 0.266 ----- -0.298 0.305 -0.371 RESID 792 (L): 1.169 0.237 ----- -0.180 1.182 0.527 RESID 793 (I): -0.150 0.091 ----- -0.411 1.458 0.075 RESID 794 (G): 0.019 ----- ----- -0.269 ----- -0.500 RESID 795 (E): -1.936 0.277 ----- -0.930 0.426 -0.250 RESID 796 (N): 1.741 0.173 ----- -0.726 1.145 -0.123 RESID 797 (E): -0.938 0.309 ----- -1.792 0.615 0.056 RESID 798 (K): 5.510 ----- ----- ----- ----- 0.534 RESID 799 (A): 1.068 -0.211 ----- 1.809 -1.833 0.447 RESID 800 (E): -2.251 0.024 ----- 0.956 1.190 -0.288 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 78 Average Difference: 1.102 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 95 Average Difference: -0.019 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 86 Average Difference: -0.327 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 76 Average Difference: -0.517 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 78 Average Difference: -0.064 +/- 0.480 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 122.061 -1.412 RESID 713 (V): HA 4.120 4.120 4.064 0.056 RESID 713 (V): CA 63.009 63.009 62.490 0.519 RESID 713 (V): CB 32.747 32.747 32.753 -0.006 RESID 713 (V): H 8.051 8.051 8.344 -0.293 RESID 715 (K): HA 4.481 4.481 4.499 -0.018 RESID 715 (K): CA 56.754 56.754 55.098 1.656 RESID 715 (K): CB 33.015 33.015 33.252 -0.237 RESID 716 (I): N 121.593 121.593 120.199 1.394 RESID 716 (I): HA 4.099 4.099 4.003 0.096 RESID 716 (I): CA 62.829 62.829 63.507 -0.678 RESID 716 (I): CB 38.166 38.166 36.943 1.223 RESID 716 (I): H 8.406 8.406 8.739 -0.333 RESID 717 (G): N 108.628 108.628 106.828 1.800 RESID 717 (G): CA 46.674 46.674 47.000 -0.326 RESID 717 (G): H 8.476 8.476 8.743 -0.267 RESID 718 (E): N 119.944 119.944 121.218 -1.274 RESID 718 (E): HA 4.277 4.277 4.197 0.080 RESID 718 (E): CA 58.187 58.187 58.841 -0.654 RESID 718 (E): CB 30.037 30.037 29.302 0.735 RESID 718 (E): H 8.055 8.055 7.749 0.306 RESID 719 (L): N 118.538 118.538 119.252 -0.714 RESID 719 (L): HA 4.378 4.378 4.428 -0.050 RESID 719 (L): CA 57.342 57.342 56.429 0.913 RESID 719 (L): CB 42.040 42.040 40.750 1.290 RESID 719 (L): H 8.098 8.098 7.764 0.334 RESID 720 (V): N 117.613 117.613 119.552 -1.939 RESID 720 (V): HA 3.704 3.704 3.653 0.051 RESID 720 (V): CA 65.619 65.619 66.845 -1.226 RESID 720 (V): CB 31.924 31.924 31.269 0.655 RESID 720 (V): H 7.838 7.838 7.551 0.287 RESID 721 (R): N 118.905 118.905 119.728 -0.823 RESID 721 (R): HA 4.179 4.179 3.946 0.233 RESID 721 (R): CA 58.420 58.420 59.441 -1.021 RESID 721 (R): CB 29.587 29.587 29.359 0.228 RESID 721 (R): H 7.614 7.614 7.654 -0.040 RESID 722 (Y): N 117.574 117.574 118.712 -1.138 RESID 722 (Y): HA 4.349 4.349 4.366 -0.017 RESID 722 (Y): CA 60.065 60.065 61.057 -0.992 RESID 722 (Y): CB 38.831 38.831 38.355 0.476 RESID 722 (Y): H 7.885 7.885 7.374 0.511 RESID 723 (L): N 120.520 120.520 116.875 3.645 RESID 723 (L): HA 3.995 3.995 3.987 0.008 RESID 723 (L): CA 57.555 57.555 56.864 0.691 RESID 723 (L): CB 42.038 42.038 41.937 0.101 RESID 723 (L): H 7.794 7.794 7.772 0.022 RESID 724 (N): N 115.161 115.161 115.570 -0.409 RESID 724 (N): HA 4.612 4.612 4.608 0.004 RESID 724 (N): CA 55.237 55.237 55.237 -0.000 RESID 724 (N): CB 39.277 39.277 39.489 -0.212 RESID 724 (N): H 8.892 8.892 7.652 1.240 RESID 725 (T): N 110.273 110.273 115.269 -4.996 RESID 725 (T): HA 4.527 4.527 4.237 0.290 RESID 725 (T): CA 62.903 62.903 64.957 -2.054 RESID 725 (T): CB 70.619 70.619 69.481 1.138 RESID 725 (T): H 7.874 7.874 8.218 -0.344 RESID 726 (N): N 117.048 117.048 118.425 -1.377 RESID 726 (N): HA 5.139 5.139 5.102 0.037 RESID 726 (N): CA 51.838 51.838 51.074 0.764 RESID 726 (N): CB 37.907 37.907 40.516 -2.609 RESID 726 (N): H 8.613 8.613 8.235 0.378 RESID 727 (P): HA 4.064 4.064 4.363 -0.299 RESID 727 (P): CA 65.509 65.509 65.502 0.007 RESID 727 (P): CB 31.445 31.445 32.430 -0.985 RESID 728 (V): N 118.643 118.643 119.346 -0.703 RESID 728 (V): HA 3.400 3.400 3.654 -0.254 RESID 728 (V): CA 67.566 67.566 66.491 1.075 RESID 728 (V): CB 31.426 31.426 30.912 0.514 RESID 728 (V): H 8.182 8.182 7.855 0.327 RESID 729 (G): N 105.307 105.307 106.323 -1.016 RESID 729 (G): CA 47.650 47.650 47.122 0.528 RESID 729 (G): H 7.297 7.297 9.156 -1.859 RESID 730 (G): N 109.038 109.038 109.710 -0.672 RESID 730 (G): CA 46.692 46.692 45.981 0.711 RESID 730 (G): H 8.080 8.080 7.383 0.697 RESID 731 (L): N 123.822 123.822 123.564 0.258 RESID 731 (L): HA 4.036 4.036 4.042 -0.006 RESID 731 (L): CA 57.596 57.596 57.446 0.150 RESID 731 (L): CB 42.215 42.215 41.594 0.621 RESID 731 (L): H 8.287 8.287 8.154 0.133 RESID 732 (L): N 118.759 118.759 117.998 0.761 RESID 732 (L): HA 4.086 4.086 3.959 0.127 RESID 732 (L): CA 58.508 58.508 57.965 0.543 RESID 732 (L): CB 40.983 40.983 41.421 -0.438 RESID 732 (L): H 8.412 8.412 7.987 0.425 RESID 733 (E): N 121.155 121.155 120.503 0.652 RESID 733 (E): HA 4.273 4.273 4.015 0.258 RESID 733 (E): CA 59.073 59.073 59.078 -0.005 RESID 733 (E): CB 28.980 28.980 29.122 -0.142 RESID 733 (E): H 8.003 8.003 7.930 0.073 RESID 734 (Y): N 122.518 122.518 121.452 1.066 RESID 734 (Y): HA 4.181 4.181 3.993 0.188 RESID 734 (Y): CA 61.959 61.959 61.531 0.428 RESID 734 (Y): CB 37.844 37.844 38.215 -0.371 RESID 734 (Y): H 8.419 8.419 8.418 0.001 RESID 735 (A): N 122.353 122.353 121.074 1.279 RESID 735 (A): HA 3.812 3.812 3.809 0.003 RESID 735 (A): CA 56.172 56.172 55.239 0.933 RESID 735 (A): CB 18.833 18.833 18.485 0.348 RESID 735 (A): H 8.777 8.777 7.997 0.780 RESID 736 (R): N 118.852 118.852 118.283 0.569 RESID 736 (R): HA 4.173 4.173 4.065 0.108 RESID 736 (R): CA 59.523 59.523 58.775 0.748 RESID 736 (R): CB 30.156 30.156 29.804 0.352 RESID 736 (R): H 8.570 8.570 8.057 0.513 RESID 737 (S): N 115.125 115.125 113.426 1.699 RESID 737 (S): HA 4.149 4.149 4.347 -0.198 RESID 737 (S): CA 61.300 61.300 60.382 0.918 RESID 737 (S): CB 63.166 63.166 63.550 -0.384 RESID 737 (S): H 8.257 8.257 8.275 -0.018 RESID 738 (H): N 117.591 117.591 116.646 0.945 RESID 738 (H): HA 4.340 4.340 4.517 -0.177 RESID 738 (H): CA 57.008 57.008 56.346 0.662 RESID 738 (H): CB 30.530 30.530 31.276 -0.746 RESID 738 (H): H 7.300 7.300 7.757 -0.457 RESID 739 (G): N 107.604 107.604 107.323 0.281 RESID 739 (G): CA 46.131 46.131 44.729 1.402 RESID 739 (G): H 7.638 7.638 8.228 -0.590 RESID 740 (F): N 118.114 118.114 120.021 -1.907 RESID 740 (F): HA 5.187 5.187 4.591 0.596 RESID 740 (F): CA 54.403 54.403 56.286 -1.883 RESID 740 (F): CB 42.982 42.982 40.671 2.311 RESID 740 (F): H 8.138 8.138 8.015 0.123 RESID 741 (A): N 122.577 122.577 122.769 -0.192 RESID 741 (A): HA 4.655 4.655 4.590 0.065 RESID 741 (A): CA 51.271 51.271 50.772 0.499 RESID 741 (A): CB 19.976 19.976 20.027 -0.051 RESID 741 (A): H 8.550 8.550 8.755 -0.205 RESID 742 (A): N 124.016 124.016 128.442 -4.426 RESID 742 (A): HA 4.906 4.906 5.016 -0.110 RESID 742 (A): CA 51.029 51.029 51.021 0.008 RESID 742 (A): CB 20.360 20.360 19.858 0.502 RESID 742 (A): H 8.511 8.511 8.642 -0.131 RESID 743 (E): N 120.968 120.968 122.686 -1.718 RESID 743 (E): HA 4.550 4.550 4.650 -0.100 RESID 743 (E): CA 54.766 54.766 54.967 -0.201 RESID 743 (E): CB 33.989 33.989 33.601 0.388 RESID 743 (E): H 8.628 8.628 8.344 0.284 RESID 744 (F): N 120.078 120.078 122.518 -2.440 RESID 744 (F): HA 4.815 4.815 4.909 -0.094 RESID 744 (F): CA 57.171 57.171 57.360 -0.189 RESID 744 (F): CB 40.375 40.375 39.657 0.718 RESID 744 (F): H 8.792 8.792 8.890 -0.098 RESID 745 (K): N 124.937 124.937 124.106 0.831 RESID 745 (K): HA 4.593 4.593 4.842 -0.249 RESID 745 (K): CA 55.070 55.070 54.349 0.721 RESID 745 (K): CB 33.545 33.545 36.031 -2.486 RESID 745 (K): H 9.180 9.180 8.219 0.961 RESID 746 (L): N 129.002 129.002 126.405 2.597 RESID 746 (L): HA 3.924 3.924 3.627 0.297 RESID 746 (L): CA 54.698 54.698 55.072 -0.373 RESID 746 (L): CB 40.579 40.579 41.801 -1.222 RESID 746 (L): H 8.687 8.687 8.670 0.017 RESID 747 (V): N 131.114 131.114 127.800 3.314 RESID 747 (V): HA 3.745 3.745 3.913 -0.168 RESID 747 (V): CA 64.134 64.134 64.788 -0.654 RESID 747 (V): CB 32.971 32.971 32.590 0.381 RESID 747 (V): H 9.033 9.033 8.743 0.290 RESID 748 (D): N 113.346 113.346 115.927 -2.581 RESID 748 (D): HA 4.784 4.784 4.834 -0.050 RESID 748 (D): CA 54.334 54.334 53.679 0.655 RESID 748 (D): CB 46.191 46.191 43.342 2.849 RESID 748 (D): H 7.426 7.426 7.526 -0.100 RESID 749 (Q): N 120.867 120.867 121.430 -0.563 RESID 749 (Q): HA 5.070 5.070 5.141 -0.071 RESID 749 (Q): CA 54.603 54.603 54.658 -0.055 RESID 749 (Q): CB 31.923 31.923 31.349 0.574 RESID 749 (Q): H 7.647 7.647 8.408 -0.761 RESID 750 (S): N 119.661 119.661 121.809 -2.148 RESID 750 (S): HA 4.791 4.791 4.617 0.174 RESID 750 (S): CA 57.575 57.575 58.099 -0.524 RESID 750 (S): CB 65.910 65.910 63.892 2.018 RESID 750 (S): H 8.891 8.891 8.135 0.756 RESID 751 (G): N 106.531 106.531 109.013 -2.482 RESID 751 (G): CA 44.214 44.214 42.752 1.462 RESID 751 (G): H 8.183 8.183 7.569 0.614 RESID 752 (P): HA 4.848 4.848 4.593 0.255 RESID 752 (P): CA 61.538 61.538 61.325 0.213 RESID 752 (P): CB 30.898 30.898 30.736 0.162 RESID 753 (P): HA 4.226 4.226 4.217 0.009 RESID 753 (P): CA 65.345 65.345 65.022 0.323 RESID 753 (P): CB 31.907 31.907 31.480 0.427 RESID 754 (H): N 109.780 109.780 112.291 -2.511 RESID 754 (H): HA 4.758 4.758 4.700 0.058 RESID 754 (H): CA 56.229 56.229 56.547 -0.318 RESID 754 (H): CB 30.494 30.494 30.352 0.142 RESID 754 (H): H 7.707 7.707 7.965 -0.258 RESID 755 (E): N 122.843 122.843 120.430 2.413 RESID 755 (E): HA 4.612 4.612 4.801 -0.189 RESID 755 (E): CA 54.649 54.649 53.689 0.960 RESID 755 (E): CB 30.813 30.813 30.772 0.041 RESID 755 (E): H 7.404 7.404 7.230 0.174 RESID 756 (P): HA 4.617 4.617 4.210 0.407 RESID 756 (P): CA 63.116 63.116 63.053 0.063 RESID 756 (P): CB 33.251 33.251 32.405 0.846 RESID 757 (K): N 119.032 119.032 122.550 -3.518 RESID 757 (K): HA 4.604 4.604 5.200 -0.596 RESID 757 (K): CA 55.644 55.644 54.892 0.752 RESID 757 (K): CB 35.196 35.196 34.870 0.326 RESID 757 (K): H 8.195 8.195 7.921 0.274 RESID 758 (F): N 120.288 120.288 125.817 -5.529 RESID 758 (F): HA 5.040 5.040 4.917 0.123 RESID 758 (F): CA 56.816 56.816 56.511 0.305 RESID 758 (F): CB 43.300 43.300 41.634 1.666 RESID 758 (F): H 8.844 8.844 9.361 -0.517 RESID 759 (V): N 121.385 121.385 124.713 -3.328 RESID 759 (V): HA 5.392 5.392 4.648 0.744 RESID 759 (V): CA 60.650 60.650 61.832 -1.182 RESID 759 (V): CB 33.238 33.238 30.734 2.504 RESID 759 (V): H 8.609 8.609 9.315 -0.706 RESID 760 (Y): N 126.374 126.374 128.486 -2.112 RESID 760 (Y): HA 5.797 5.797 5.042 0.755 RESID 760 (Y): CA 56.920 56.920 57.271 -0.351 RESID 760 (Y): CB 46.853 46.853 41.828 5.025 RESID 760 (Y): H 8.903 8.903 9.528 -0.625 RESID 761 (Q): N 115.228 115.228 123.477 -8.249 RESID 761 (Q): HA 4.824 4.824 5.818 -0.994 RESID 761 (Q): CA 55.526 55.526 53.679 1.847 RESID 761 (Q): CB 33.318 33.318 33.881 -0.563 RESID 761 (Q): H 9.016 9.016 8.308 0.708 RESID 762 (A): N 128.023 128.023 129.531 -1.508 RESID 762 (A): HA 5.181 5.181 4.865 0.316 RESID 762 (A): CA 50.875 50.875 50.297 0.578 RESID 762 (A): CB 20.151 20.151 19.919 0.232 RESID 762 (A): H 9.500 9.500 8.390 1.110 RESID 763 (K): N 122.022 122.022 126.652 -4.630 RESID 763 (K): HA 4.864 4.864 4.515 0.349 RESID 763 (K): CA 55.145 55.145 54.674 0.471 RESID 763 (K): CB 36.456 36.456 33.294 3.162 RESID 763 (K): H 8.347 8.347 8.658 -0.311 RESID 764 (V): N 123.980 123.980 128.019 -4.039 RESID 764 (V): HA 4.627 4.627 4.344 0.283 RESID 764 (V): CA 60.966 60.966 60.552 0.414 RESID 764 (V): CB 34.820 34.820 29.953 4.867 RESID 764 (V): H 8.703 8.703 8.495 0.208 RESID 765 (G): N 119.292 119.292 118.360 0.932 RESID 765 (G): CA 46.623 46.623 46.698 -0.075 RESID 765 (G): H 9.151 9.151 9.068 0.083 RESID 766 (G): CA 45.190 45.190 44.537 0.653 RESID 767 (R): N 119.571 119.571 121.376 -1.805 RESID 767 (R): HA 4.393 4.393 4.742 -0.349 RESID 767 (R): CA 55.349 55.349 53.973 1.376 RESID 767 (R): CB 32.319 32.319 32.135 0.184 RESID 767 (R): H 7.595 7.595 7.738 -0.143 RESID 768 (W): N 122.976 122.976 124.067 -1.091 RESID 768 (W): HA 4.570 4.570 5.136 -0.566 RESID 768 (W): CA 56.466 56.466 56.112 0.354 RESID 768 (W): CB 30.218 30.218 30.030 0.188 RESID 768 (W): H 8.056 8.056 8.798 -0.742 RESID 769 (F): N 116.997 116.997 122.950 -5.953 RESID 769 (F): HA 4.750 4.750 4.823 -0.073 RESID 769 (F): CA 57.729 57.729 55.637 2.092 RESID 769 (F): CB 39.297 39.297 40.234 -0.937 RESID 769 (F): H 7.532 7.532 8.773 -1.241 RESID 770 (P): HA 4.724 4.724 4.747 -0.023 RESID 770 (P): CA 64.299 64.299 61.770 2.529 RESID 770 (P): CB 33.775 33.775 33.881 -0.106 RESID 771 (A): N 125.979 125.979 122.376 3.603 RESID 771 (A): HA 5.234 5.234 5.163 0.071 RESID 771 (A): CA 50.642 50.642 50.551 0.091 RESID 771 (A): CB 19.655 19.655 19.532 0.123 RESID 771 (A): H 9.069 9.069 8.145 0.924 RESID 772 (V): N 113.901 113.901 118.611 -4.710 RESID 772 (V): HA 4.811 4.811 4.829 -0.018 RESID 772 (V): CA 59.149 59.149 59.979 -0.830 RESID 772 (V): CB 35.246 35.246 34.725 0.521 RESID 772 (V): H 9.024 9.024 9.269 -0.245 RESID 773 (C): N 119.222 119.222 122.288 -3.066 RESID 773 (C): HA 5.607 5.607 5.428 0.179 RESID 773 (C): CA 56.758 56.758 55.248 1.510 RESID 773 (C): CB 29.841 29.841 26.415 3.426 RESID 773 (C): H 8.597 8.597 8.586 0.011 RESID 774 (A): N 124.328 124.328 128.357 -4.029 RESID 774 (A): HA 4.803 4.803 4.706 0.097 RESID 774 (A): CA 51.231 51.231 50.943 0.288 RESID 774 (A): CB 24.125 24.125 20.756 3.369 RESID 774 (A): H 9.238 9.238 9.086 0.152 RESID 775 (H): HA 5.256 5.256 5.218 0.038 RESID 775 (H): CA 56.529 56.529 57.025 -0.496 RESID 775 (H): CB 30.133 30.133 30.912 -0.779 RESID 776 (S): N 110.366 110.366 110.908 -0.542 RESID 776 (S): HA 4.766 4.766 4.728 0.038 RESID 776 (S): CA 57.029 57.029 57.487 -0.458 RESID 776 (S): H 7.550 7.550 7.467 0.083 RESID 777 (K): HA 3.587 3.587 3.643 -0.056 RESID 777 (K): CA 60.436 60.436 59.489 0.947 RESID 777 (K): CB 32.204 32.204 32.033 0.171 RESID 778 (K): N 118.469 118.469 118.434 0.035 RESID 778 (K): HA 3.764 3.764 3.802 -0.038 RESID 778 (K): CA 59.911 59.911 59.178 0.733 RESID 778 (K): CB 33.685 33.685 32.017 1.668 RESID 778 (K): H 8.151 8.151 8.085 0.066 RESID 779 (Q): N 117.975 117.975 118.124 -0.149 RESID 779 (Q): HA 4.013 4.013 3.983 0.030 RESID 779 (Q): CA 57.909 57.909 58.731 -0.822 RESID 779 (Q): CB 28.560 28.560 28.471 0.089 RESID 779 (Q): H 7.773 7.773 7.632 0.141 RESID 780 (G): N 108.214 108.214 108.018 0.196 RESID 780 (G): CA 48.011 48.011 46.769 1.242 RESID 780 (G): H 8.273 8.273 7.748 0.525 RESID 781 (K): N 120.027 120.027 121.804 -1.777 RESID 781 (K): HA 3.089 3.089 3.729 -0.640 RESID 781 (K): CA 60.358 60.358 59.594 0.764 RESID 781 (K): CB 31.686 31.686 31.907 -0.221 RESID 781 (K): H 7.307 7.307 7.536 -0.229 RESID 782 (Q): N 117.131 117.131 118.885 -1.754 RESID 782 (Q): HA 3.768 3.768 3.959 -0.191 RESID 782 (Q): CA 59.795 59.795 59.018 0.777 RESID 782 (Q): CB 28.553 28.553 28.745 -0.192 RESID 782 (Q): H 7.227 7.227 7.935 -0.708 RESID 783 (E): N 117.958 117.958 119.614 -1.656 RESID 783 (E): HA 4.203 4.203 4.038 0.165 RESID 783 (E): CA 58.964 58.964 59.184 -0.220 RESID 783 (E): CB 28.959 28.959 29.224 -0.265 RESID 783 (E): H 8.896 8.896 8.667 0.229 RESID 784 (A): N 124.176 124.176 122.343 1.833 RESID 784 (A): HA 4.134 4.134 4.064 0.070 RESID 784 (A): CA 55.215 55.215 55.463 -0.248 RESID 784 (A): CB 17.597 17.597 18.476 -0.879 RESID 784 (A): H 8.532 8.532 8.303 0.229 RESID 785 (A): N 121.847 121.847 120.413 1.434 RESID 785 (A): HA 4.042 4.042 4.022 0.020 RESID 785 (A): CA 55.169 55.169 55.094 0.075 RESID 785 (A): CB 18.393 18.393 18.307 0.086 RESID 785 (A): H 8.402 8.402 7.768 0.634 RESID 786 (D): N 120.625 120.625 120.340 0.285 RESID 786 (D): HA 4.152 4.152 4.262 -0.110 RESID 786 (D): CA 58.171 58.171 57.826 0.345 RESID 786 (D): CB 42.516 42.516 40.789 1.727 RESID 786 (D): H 8.524 8.524 8.531 -0.007 RESID 787 (A): N 118.408 118.408 121.397 -2.989 RESID 787 (A): HA 3.976 3.976 4.120 -0.144 RESID 787 (A): CA 55.116 55.116 54.913 0.203 RESID 787 (A): CB 18.270 18.270 18.433 -0.163 RESID 787 (A): H 8.191 8.191 8.184 0.007 RESID 788 (A): N 118.510 118.510 121.992 -3.482 RESID 788 (A): HA 3.704 3.704 4.139 -0.435 RESID 788 (A): CA 54.893 54.893 54.984 -0.091 RESID 788 (A): CB 18.573 18.573 18.026 0.547 RESID 788 (A): H 7.533 7.533 7.960 -0.427 RESID 789 (L): N 117.413 117.413 118.765 -1.352 RESID 789 (L): HA 3.690 3.690 3.743 -0.053 RESID 789 (L): CA 58.180 58.180 57.918 0.262 RESID 789 (L): CB 42.104 42.104 41.364 0.741 RESID 789 (L): H 8.520 8.520 8.450 0.070 RESID 790 (R): N 116.360 116.360 119.325 -2.965 RESID 790 (R): HA 3.918 3.918 3.989 -0.071 RESID 790 (R): CA 60.803 60.803 59.717 1.086 RESID 790 (R): CB 29.761 29.761 29.839 -0.078 RESID 790 (R): H 8.293 8.293 7.874 0.419 RESID 791 (V): N 120.700 120.700 120.513 0.187 RESID 791 (V): HA 3.912 3.912 3.650 0.262 RESID 791 (V): CA 66.484 66.484 67.021 -0.537 RESID 791 (V): CB 31.736 31.736 31.532 0.204 RESID 791 (V): H 7.455 7.455 7.759 -0.304 RESID 792 (L): N 120.706 120.706 119.862 0.844 RESID 792 (L): HA 4.032 4.032 3.769 0.263 RESID 792 (L): CA 57.867 57.867 58.164 -0.297 RESID 792 (L): CB 42.247 42.247 40.913 1.334 RESID 792 (L): H 8.007 8.007 8.006 0.001 RESID 793 (I): N 118.876 118.876 118.736 0.140 RESID 793 (I): HA 3.729 3.729 3.631 0.098 RESID 793 (I): CA 65.001 65.001 65.571 -0.570 RESID 793 (I): CB 38.955 38.955 37.485 1.470 RESID 793 (I): H 8.778 8.778 8.772 0.006 RESID 794 (G): N 107.008 107.008 107.365 -0.357 RESID 794 (G): CA 46.633 46.633 47.108 -0.475 RESID 794 (G): H 7.810 7.810 8.254 -0.444 RESID 795 (E): N 119.866 119.866 121.464 -1.598 RESID 795 (E): HA 4.356 4.356 3.971 0.385 RESID 795 (E): CA 57.704 57.704 59.579 -1.875 RESID 795 (E): CB 30.080 30.080 29.213 0.867 RESID 795 (E): H 7.978 7.978 8.477 -0.499 RESID 796 (N): N 118.365 118.365 117.349 1.016 RESID 796 (N): HA 4.782 4.782 4.458 0.324 RESID 796 (N): CA 54.582 54.582 55.571 -0.989 RESID 796 (N): CB 40.045 40.045 38.901 1.143 RESID 796 (N): H 8.053 8.053 8.188 -0.135 RESID 797 (E): N 120.368 120.368 118.773 1.595 RESID 797 (E): HA 4.336 4.336 4.154 0.182 RESID 797 (E): CA 57.624 57.624 58.621 -0.997 RESID 797 (E): CB 30.342 30.342 29.823 0.519 RESID 797 (E): H 8.225 8.225 8.083 0.142 RESID 798 (K): N 120.614 120.614 118.099 2.515 RESID 798 (K): H 8.088 8.088 7.566 0.522 RESID 799 (A): N 124.642 124.642 123.493 1.149 RESID 799 (A): HA 4.441 4.441 4.501 -0.060 RESID 799 (A): CA 52.692 52.692 51.274 1.418 RESID 799 (A): CB 19.617 19.617 19.589 0.028 RESID 799 (A): H 8.138 8.138 8.137 0.001 RESID 800 (E): N 120.408 120.408 124.000 -3.592 RESID 800 (E): HA 4.395 4.395 4.361 0.034 RESID 800 (E): CA 56.810 56.810 56.168 0.642 RESID 800 (E): CB 30.604 30.604 30.434 0.170 RESID 800 (E): H 8.337 8.337 8.610 -0.273 N HA C CA CB H RESID 715 (K): ----- -0.018 ----- 1.656 -0.237 ----- RESID 716 (I): 1.394 0.096 ----- -0.678 1.223 -0.333 RESID 717 (G): 1.800 ----- ----- -0.326 ----- -0.267 RESID 718 (E): -1.274 0.080 ----- -0.654 0.735 0.306 RESID 719 (L): -0.714 -0.050 ----- 0.913 1.290 0.334 RESID 720 (V): -1.939 0.051 ----- -1.226 0.655 0.287 RESID 721 (R): -0.823 0.233 ----- -1.021 0.228 -0.040 RESID 722 (Y): -1.138 -0.017 ----- -0.992 0.476 0.511 RESID 723 (L): 3.645 0.008 ----- 0.691 0.101 0.022 RESID 724 (N): -0.409 0.004 ----- -0.000 -0.212 1.240 RESID 725 (T): -4.996 0.290 ----- -2.054 1.138 -0.344 RESID 726 (N): -1.377 0.037 ----- 0.764 -2.609 0.378 RESID 727 (P): ----- -0.299 ----- 0.007 -0.985 ----- RESID 728 (V): -0.703 -0.254 ----- 1.075 0.514 0.327 RESID 729 (G): -1.016 ----- ----- 0.528 ----- -1.859 RESID 730 (G): -0.672 ----- ----- 0.711 ----- 0.697 RESID 731 (L): 0.258 -0.006 ----- 0.150 0.621 0.133 RESID 732 (L): 0.761 0.127 ----- 0.543 -0.438 0.425 RESID 733 (E): 0.652 0.258 ----- -0.005 -0.142 0.073 RESID 734 (Y): 1.066 0.188 ----- 0.428 -0.371 0.001 RESID 735 (A): 1.279 0.003 ----- 0.933 0.348 0.780 RESID 736 (R): 0.569 0.108 ----- 0.748 0.352 0.513 RESID 737 (S): 1.699 -0.198 ----- 0.918 -0.384 -0.018 RESID 738 (H): 0.945 -0.177 ----- 0.662 -0.746 -0.457 RESID 739 (G): 0.281 ----- ----- 1.402 ----- -0.590 RESID 740 (F): -1.907 0.596 ----- -1.883 2.311 0.123 RESID 741 (A): -0.192 0.065 ----- 0.499 -0.051 -0.205 RESID 742 (A): -4.426 -0.110 ----- 0.008 0.502 -0.131 RESID 743 (E): -1.718 -0.100 ----- -0.201 0.388 0.284 RESID 744 (F): -2.440 -0.094 ----- -0.189 0.718 -0.098 RESID 745 (K): 0.831 -0.249 ----- 0.721 -2.486 0.961 RESID 746 (L): 2.597 0.297 ----- -0.373 -1.222 0.017 RESID 747 (V): 3.314 -0.168 ----- -0.654 0.381 0.290 RESID 748 (D): -2.581 -0.050 ----- 0.655 2.849 -0.100 RESID 749 (Q): -0.563 -0.071 ----- -0.055 0.574 -0.761 RESID 750 (S): -2.148 0.174 ----- -0.524 2.018 0.756 RESID 751 (G): -2.482 ----- ----- 1.462 ----- 0.614 RESID 752 (P): ----- 0.255 ----- 0.213 0.162 ----- RESID 753 (P): ----- 0.009 ----- 0.323 0.427 ----- RESID 754 (H): -2.511 0.058 ----- -0.318 0.142 -0.258 RESID 755 (E): 2.413 -0.189 ----- 0.960 0.041 0.174 RESID 756 (P): ----- 0.407 ----- 0.063 0.846 ----- RESID 757 (K): -3.518 -0.596 ----- 0.752 0.326 0.274 RESID 758 (F): -5.529 0.123 ----- 0.305 1.666 -0.517 RESID 759 (V): -3.328 0.744 ----- -1.182 2.504 -0.706 RESID 760 (Y): -2.112 0.755 ----- -0.351 5.025 -0.625 RESID 761 (Q): -8.249 -0.994 ----- 1.847 -0.563 0.708 RESID 762 (A): -1.508 0.316 ----- 0.578 0.232 1.110 RESID 763 (K): -4.630 0.349 ----- 0.471 3.162 -0.311 RESID 764 (V): -4.039 0.283 ----- 0.414 4.867 0.208 RESID 765 (G): 0.932 ----- ----- -0.075 ----- 0.083 RESID 766 (G): ----- ----- ----- 0.653 ----- ----- RESID 767 (R): -1.805 -0.349 ----- 1.376 0.184 -0.143 RESID 768 (W): -1.091 -0.566 ----- 0.354 0.188 -0.742 RESID 769 (F): -5.953 -0.073 ----- 2.092 -0.937 -1.241 RESID 770 (P): ----- -0.023 ----- 2.529 -0.106 ----- RESID 771 (A): 3.603 0.071 ----- 0.091 0.123 0.924 RESID 772 (V): -4.710 -0.018 ----- -0.830 0.521 -0.245 RESID 773 (C): -3.066 0.179 ----- 1.510 3.426 0.011 RESID 774 (A): -4.029 0.097 ----- 0.288 3.369 0.152 RESID 775 (H): ----- 0.038 ----- -0.496 -0.779 ----- RESID 776 (S): -0.542 0.038 ----- -0.458 ----- 0.083 RESID 777 (K): ----- -0.056 ----- 0.947 0.171 ----- RESID 778 (K): 0.035 -0.038 ----- 0.733 1.668 0.066 RESID 779 (Q): -0.149 0.030 ----- -0.822 0.089 0.141 RESID 780 (G): 0.196 ----- ----- 1.242 ----- 0.525 RESID 781 (K): -1.777 -0.640 ----- 0.764 -0.221 -0.229 RESID 782 (Q): -1.754 -0.191 ----- 0.777 -0.192 -0.708 RESID 783 (E): -1.656 0.165 ----- -0.220 -0.265 0.229 RESID 784 (A): 1.833 0.070 ----- -0.248 -0.879 0.229 RESID 785 (A): 1.434 0.020 ----- 0.075 0.086 0.634 RESID 786 (D): 0.285 -0.110 ----- 0.345 1.727 -0.007 RESID 787 (A): -2.989 -0.144 ----- 0.203 -0.163 0.007 RESID 788 (A): -3.482 -0.435 ----- -0.091 0.547 -0.427 RESID 789 (L): -1.352 -0.053 ----- 0.262 0.741 0.070 RESID 790 (R): -2.965 -0.071 ----- 1.086 -0.078 0.419 RESID 791 (V): 0.187 0.262 ----- -0.537 0.204 -0.304 RESID 792 (L): 0.844 0.263 ----- -0.297 1.334 0.001 RESID 793 (I): 0.140 0.098 ----- -0.570 1.470 0.006 RESID 794 (G): -0.357 ----- ----- -0.475 ----- -0.444 RESID 795 (E): -1.598 0.385 ----- -1.875 0.867 -0.499 RESID 796 (N): 1.016 0.324 ----- -0.989 1.143 -0.135 RESID 797 (E): 1.595 0.182 ----- -0.997 0.519 0.142 RESID 798 (K): 2.515 ----- ----- ----- ----- 0.522 RESID 799 (A): 1.149 -0.060 ----- 1.418 0.028 0.001 RESID 800 (E): -3.592 0.034 ----- 0.642 0.170 -0.273 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 78 Average Difference: 0.948 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 95 Average Difference: -0.010 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 86 Average Difference: -0.205 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 76 Average Difference: -0.544 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 78 Average Difference: -0.032 +/- 0.508 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 120.400 0.249 RESID 713 (V): HA 4.120 4.120 4.076 0.044 RESID 713 (V): CA 63.009 63.009 62.149 0.860 RESID 713 (V): CB 32.747 32.747 32.903 -0.156 RESID 713 (V): H 8.051 8.051 7.790 0.261 RESID 715 (K): HA 4.481 4.481 4.467 0.014 RESID 715 (K): CA 56.754 56.754 55.285 1.469 RESID 715 (K): CB 33.015 33.015 32.885 0.130 RESID 716 (I): N 121.593 121.593 127.169 -5.576 RESID 716 (I): HA 4.099 4.099 3.942 0.157 RESID 716 (I): CA 62.829 62.829 62.238 0.591 RESID 716 (I): CB 38.166 38.166 37.505 0.660 RESID 716 (I): H 8.406 8.406 8.581 -0.175 RESID 717 (G): N 108.628 108.628 107.495 1.133 RESID 717 (G): CA 46.674 46.674 47.044 -0.370 RESID 717 (G): H 8.476 8.476 8.568 -0.092 RESID 718 (E): N 119.944 119.944 121.143 -1.199 RESID 718 (E): HA 4.277 4.277 4.177 0.100 RESID 718 (E): CA 58.187 58.187 58.589 -0.402 RESID 718 (E): CB 30.037 30.037 29.104 0.933 RESID 718 (E): H 8.055 8.055 7.864 0.191 RESID 719 (L): N 118.538 118.538 119.452 -0.914 RESID 719 (L): HA 4.378 4.378 4.394 -0.016 RESID 719 (L): CA 57.342 57.342 56.648 0.694 RESID 719 (L): CB 42.040 42.040 40.836 1.204 RESID 719 (L): H 8.098 8.098 7.670 0.428 RESID 720 (V): N 117.613 117.613 119.087 -1.474 RESID 720 (V): HA 3.704 3.704 3.667 0.037 RESID 720 (V): CA 65.619 65.619 66.698 -1.079 RESID 720 (V): CB 31.924 31.924 31.243 0.681 RESID 720 (V): H 7.838 7.838 7.879 -0.041 RESID 721 (R): N 118.905 118.905 120.204 -1.299 RESID 721 (R): HA 4.179 4.179 3.932 0.247 RESID 721 (R): CA 58.420 58.420 59.479 -1.059 RESID 721 (R): CB 29.587 29.587 29.420 0.167 RESID 721 (R): H 7.614 7.614 7.702 -0.088 RESID 722 (Y): N 117.574 117.574 118.334 -0.760 RESID 722 (Y): HA 4.349 4.349 4.357 -0.008 RESID 722 (Y): CA 60.065 60.065 60.965 -0.900 RESID 722 (Y): CB 38.831 38.831 38.327 0.504 RESID 722 (Y): H 7.885 7.885 7.432 0.453 RESID 723 (L): N 120.520 120.520 117.507 3.013 RESID 723 (L): HA 3.995 3.995 4.069 -0.074 RESID 723 (L): CA 57.555 57.555 56.799 0.756 RESID 723 (L): CB 42.038 42.038 41.954 0.084 RESID 723 (L): H 7.794 7.794 7.668 0.126 RESID 724 (N): N 115.161 115.161 114.645 0.516 RESID 724 (N): HA 4.612 4.612 4.664 -0.052 RESID 724 (N): CA 55.237 55.237 55.345 -0.108 RESID 724 (N): CB 39.277 39.277 39.342 -0.065 RESID 724 (N): H 8.892 8.892 7.618 1.274 RESID 725 (T): N 110.273 110.273 115.661 -5.388 RESID 725 (T): HA 4.527 4.527 4.277 0.250 RESID 725 (T): CA 62.903 62.903 64.590 -1.687 RESID 725 (T): CB 70.619 70.619 69.548 1.071 RESID 725 (T): H 7.874 7.874 8.054 -0.180 RESID 726 (N): N 117.048 117.048 118.484 -1.436 RESID 726 (N): HA 5.139 5.139 5.127 0.012 RESID 726 (N): CA 51.838 51.838 50.822 1.016 RESID 726 (N): CB 37.907 37.907 40.409 -2.502 RESID 726 (N): H 8.613 8.613 8.109 0.504 RESID 727 (P): HA 4.064 4.064 4.413 -0.349 RESID 727 (P): CA 65.509 65.509 65.101 0.408 RESID 727 (P): CB 31.445 31.445 32.791 -1.345 RESID 728 (V): N 118.643 118.643 118.291 0.352 RESID 728 (V): HA 3.400 3.400 3.669 -0.269 RESID 728 (V): CA 67.566 67.566 66.397 1.169 RESID 728 (V): CB 31.426 31.426 31.066 0.360 RESID 728 (V): H 8.182 8.182 8.533 -0.351 RESID 729 (G): N 105.307 105.307 106.174 -0.867 RESID 729 (G): CA 47.650 47.650 46.891 0.759 RESID 729 (G): H 7.297 7.297 7.942 -0.645 RESID 730 (G): N 109.038 109.038 109.450 -0.412 RESID 730 (G): CA 46.692 46.692 45.606 1.086 RESID 730 (G): H 8.080 8.080 7.329 0.751 RESID 731 (L): N 123.822 123.822 123.973 -0.151 RESID 731 (L): HA 4.036 4.036 4.045 -0.009 RESID 731 (L): CA 57.596 57.596 57.503 0.093 RESID 731 (L): CB 42.215 42.215 41.629 0.586 RESID 731 (L): H 8.287 8.287 8.431 -0.144 RESID 732 (L): N 118.759 118.759 118.089 0.670 RESID 732 (L): HA 4.086 4.086 3.906 0.180 RESID 732 (L): CA 58.508 58.508 58.151 0.356 RESID 732 (L): CB 40.983 40.983 41.332 -0.349 RESID 732 (L): H 8.412 8.412 8.138 0.274 RESID 733 (E): N 121.155 121.155 120.119 1.036 RESID 733 (E): HA 4.273 4.273 3.952 0.321 RESID 733 (E): CA 59.073 59.073 59.188 -0.115 RESID 733 (E): CB 28.980 28.980 28.983 -0.003 RESID 733 (E): H 8.003 8.003 7.597 0.406 RESID 734 (Y): N 122.518 122.518 120.930 1.588 RESID 734 (Y): HA 4.181 4.181 3.922 0.259 RESID 734 (Y): CA 61.959 61.959 61.432 0.527 RESID 734 (Y): CB 37.844 37.844 38.190 -0.346 RESID 734 (Y): H 8.419 8.419 8.388 0.031 RESID 735 (A): N 122.353 122.353 121.217 1.136 RESID 735 (A): HA 3.812 3.812 3.806 0.006 RESID 735 (A): CA 56.172 56.172 54.974 1.198 RESID 735 (A): CB 18.833 18.833 18.588 0.245 RESID 735 (A): H 8.777 8.777 7.975 0.802 RESID 736 (R): N 118.852 118.852 118.076 0.776 RESID 736 (R): HA 4.173 4.173 4.053 0.120 RESID 736 (R): CA 59.523 59.523 58.674 0.849 RESID 736 (R): CB 30.156 30.156 29.781 0.375 RESID 736 (R): H 8.570 8.570 8.389 0.181 RESID 737 (S): N 115.125 115.125 114.145 0.980 RESID 737 (S): HA 4.149 4.149 4.376 -0.227 RESID 737 (S): CA 61.300 61.300 60.377 0.923 RESID 737 (S): CB 63.166 63.166 63.580 -0.414 RESID 737 (S): H 8.257 8.257 8.068 0.189 RESID 738 (H): N 117.591 117.591 117.033 0.558 RESID 738 (H): HA 4.340 4.340 4.569 -0.229 RESID 738 (H): CA 57.008 57.008 55.956 1.052 RESID 738 (H): CB 30.530 30.530 30.699 -0.169 RESID 738 (H): H 7.300 7.300 7.776 -0.476 RESID 739 (G): N 107.604 107.604 107.413 0.191 RESID 739 (G): CA 46.131 46.131 45.149 0.982 RESID 739 (G): H 7.638 7.638 8.018 -0.380 RESID 740 (F): N 118.114 118.114 120.302 -2.188 RESID 740 (F): HA 5.187 5.187 4.538 0.649 RESID 740 (F): CA 54.403 54.403 56.547 -2.144 RESID 740 (F): CB 42.982 42.982 40.532 2.450 RESID 740 (F): H 8.138 8.138 7.813 0.325 RESID 741 (A): N 122.577 122.577 123.251 -0.674 RESID 741 (A): HA 4.655 4.655 4.467 0.188 RESID 741 (A): CA 51.271 51.271 50.813 0.458 RESID 741 (A): CB 19.976 19.976 19.695 0.281 RESID 741 (A): H 8.550 8.550 8.624 -0.074 RESID 742 (A): N 124.016 124.016 129.424 -5.408 RESID 742 (A): HA 4.906 4.906 4.723 0.183 RESID 742 (A): CA 51.029 51.029 51.218 -0.189 RESID 742 (A): CB 20.360 20.360 19.400 0.960 RESID 742 (A): H 8.511 8.511 8.725 -0.214 RESID 743 (E): N 120.968 120.968 124.161 -3.193 RESID 743 (E): HA 4.550 4.550 4.680 -0.130 RESID 743 (E): CA 54.766 54.766 54.794 -0.028 RESID 743 (E): CB 33.989 33.989 33.303 0.686 RESID 743 (E): H 8.628 8.628 8.702 -0.074 RESID 744 (F): N 120.078 120.078 123.438 -3.360 RESID 744 (F): HA 4.815 4.815 5.141 -0.326 RESID 744 (F): CA 57.171 57.171 57.236 -0.065 RESID 744 (F): CB 40.375 40.375 39.462 0.913 RESID 744 (F): H 8.792 8.792 8.989 -0.197 RESID 745 (K): N 124.937 124.937 124.301 0.636 RESID 745 (K): HA 4.593 4.593 4.809 -0.216 RESID 745 (K): CA 55.070 55.070 54.527 0.543 RESID 745 (K): CB 33.545 33.545 34.695 -1.150 RESID 745 (K): H 9.180 9.180 8.534 0.646 RESID 746 (L): N 129.002 129.002 126.191 2.811 RESID 746 (L): HA 3.924 3.924 3.744 0.179 RESID 746 (L): CA 54.698 54.698 54.509 0.189 RESID 746 (L): CB 40.579 40.579 41.696 -1.117 RESID 746 (L): H 8.687 8.687 8.528 0.159 RESID 747 (V): N 131.114 131.114 127.251 3.863 RESID 747 (V): HA 3.745 3.745 3.885 -0.140 RESID 747 (V): CA 64.134 64.134 64.660 -0.526 RESID 747 (V): CB 32.971 32.971 32.503 0.468 RESID 747 (V): H 9.033 9.033 8.653 0.380 RESID 748 (D): N 113.346 113.346 114.541 -1.195 RESID 748 (D): HA 4.784 4.784 4.847 -0.063 RESID 748 (D): CA 54.334 54.334 53.865 0.469 RESID 748 (D): CB 46.191 46.191 43.177 3.014 RESID 748 (D): H 7.426 7.426 7.598 -0.172 RESID 749 (Q): N 120.867 120.867 121.985 -1.118 RESID 749 (Q): HA 5.070 5.070 4.557 0.513 RESID 749 (Q): CA 54.603 54.603 55.099 -0.496 RESID 749 (Q): CB 31.923 31.923 30.389 1.534 RESID 749 (Q): H 7.647 7.647 8.377 -0.730 RESID 750 (S): N 119.661 119.661 119.807 -0.146 RESID 750 (S): HA 4.791 4.791 4.461 0.330 RESID 750 (S): CA 57.575 57.575 57.369 0.206 RESID 750 (S): CB 65.910 65.910 63.138 2.772 RESID 750 (S): H 8.891 8.891 8.260 0.631 RESID 751 (G): N 106.531 106.531 114.524 -7.993 RESID 751 (G): CA 44.214 44.214 42.517 1.697 RESID 751 (G): H 8.183 8.183 8.053 0.130 RESID 752 (P): HA 4.848 4.848 4.643 0.205 RESID 752 (P): CA 61.538 61.538 61.340 0.198 RESID 752 (P): CB 30.898 30.898 30.967 -0.069 RESID 753 (P): HA 4.226 4.226 4.276 -0.050 RESID 753 (P): CA 65.345 65.345 64.987 0.358 RESID 753 (P): CB 31.907 31.907 31.527 0.380 RESID 754 (H): N 109.780 109.780 112.496 -2.716 RESID 754 (H): HA 4.758 4.758 4.763 -0.005 RESID 754 (H): CA 56.229 56.229 56.294 -0.065 RESID 754 (H): CB 30.494 30.494 30.571 -0.077 RESID 754 (H): H 7.707 7.707 8.055 -0.348 RESID 755 (E): N 122.843 122.843 120.197 2.646 RESID 755 (E): HA 4.612 4.612 4.706 -0.094 RESID 755 (E): CA 54.649 54.649 54.062 0.587 RESID 755 (E): CB 30.813 30.813 31.196 -0.383 RESID 755 (E): H 7.404 7.404 7.306 0.098 RESID 756 (P): HA 4.617 4.617 4.049 0.568 RESID 756 (P): CA 63.116 63.116 63.198 -0.082 RESID 756 (P): CB 33.251 33.251 31.408 1.843 RESID 757 (K): N 119.032 119.032 123.753 -4.721 RESID 757 (K): HA 4.604 4.604 5.137 -0.533 RESID 757 (K): CA 55.644 55.644 54.705 0.939 RESID 757 (K): CB 35.196 35.196 36.299 -1.103 RESID 757 (K): H 8.195 8.195 7.457 0.738 RESID 758 (F): N 120.288 120.288 123.907 -3.619 RESID 758 (F): HA 5.040 5.040 4.713 0.327 RESID 758 (F): CA 56.816 56.816 56.728 0.088 RESID 758 (F): CB 43.300 43.300 41.759 1.541 RESID 758 (F): H 8.844 8.844 9.203 -0.359 RESID 759 (V): N 121.385 121.385 123.622 -2.237 RESID 759 (V): HA 5.392 5.392 4.954 0.438 RESID 759 (V): CA 60.650 60.650 61.320 -0.670 RESID 759 (V): CB 33.238 33.238 31.653 1.585 RESID 759 (V): H 8.609 8.609 9.109 -0.500 RESID 760 (Y): N 126.374 126.374 128.310 -1.936 RESID 760 (Y): HA 5.797 5.797 5.161 0.636 RESID 760 (Y): CA 56.920 56.920 56.913 0.007 RESID 760 (Y): CB 46.853 46.853 43.211 3.642 RESID 760 (Y): H 8.903 8.903 9.432 -0.529 RESID 761 (Q): N 115.228 115.228 121.763 -6.535 RESID 761 (Q): HA 4.824 4.824 5.724 -0.900 RESID 761 (Q): CA 55.526 55.526 53.488 2.038 RESID 761 (Q): CB 33.318 33.318 34.064 -0.746 RESID 761 (Q): H 9.016 9.016 8.953 0.063 RESID 762 (A): N 128.023 128.023 128.770 -0.747 RESID 762 (A): HA 5.181 5.181 4.621 0.560 RESID 762 (A): CA 50.875 50.875 50.390 0.485 RESID 762 (A): CB 20.151 20.151 19.786 0.365 RESID 762 (A): H 9.500 9.500 8.518 0.982 RESID 763 (K): N 122.022 122.022 127.439 -5.417 RESID 763 (K): HA 4.864 4.864 4.583 0.281 RESID 763 (K): CA 55.145 55.145 54.815 0.330 RESID 763 (K): CB 36.456 36.456 33.162 3.294 RESID 763 (K): H 8.347 8.347 8.801 -0.454 RESID 764 (V): N 123.980 123.980 127.811 -3.831 RESID 764 (V): HA 4.627 4.627 4.460 0.167 RESID 764 (V): CA 60.966 60.966 60.955 0.011 RESID 764 (V): CB 34.820 34.820 30.997 3.823 RESID 764 (V): H 8.703 8.703 7.954 0.749 RESID 765 (G): N 119.292 119.292 118.332 0.960 RESID 765 (G): CA 46.623 46.623 46.357 0.266 RESID 765 (G): H 9.151 9.151 8.914 0.237 RESID 766 (G): CA 45.190 45.190 44.429 0.761 RESID 767 (R): N 119.571 119.571 120.331 -0.760 RESID 767 (R): HA 4.393 4.393 4.697 -0.303 RESID 767 (R): CA 55.349 55.349 53.834 1.515 RESID 767 (R): CB 32.319 32.319 32.211 0.108 RESID 767 (R): H 7.595 7.595 7.573 0.022 RESID 768 (W): N 122.976 122.976 122.034 0.942 RESID 768 (W): HA 4.570 4.570 5.019 -0.449 RESID 768 (W): CA 56.466 56.466 56.056 0.410 RESID 768 (W): CB 30.218 30.218 30.188 0.030 RESID 768 (W): H 8.056 8.056 8.653 -0.597 RESID 769 (F): N 116.997 116.997 122.227 -5.230 RESID 769 (F): HA 4.750 4.750 4.815 -0.065 RESID 769 (F): CA 57.729 57.729 55.811 1.918 RESID 769 (F): CB 39.297 39.297 40.060 -0.763 RESID 769 (F): H 7.532 7.532 8.666 -1.134 RESID 770 (P): HA 4.724 4.724 4.753 -0.029 RESID 770 (P): CA 64.299 64.299 61.708 2.591 RESID 770 (P): CB 33.775 33.775 33.661 0.114 RESID 771 (A): N 125.979 125.979 120.654 5.325 RESID 771 (A): HA 5.234 5.234 5.234 0.000 RESID 771 (A): CA 50.642 50.642 50.860 -0.218 RESID 771 (A): CB 19.655 19.655 20.066 -0.411 RESID 771 (A): H 9.069 9.069 8.228 0.841 RESID 772 (V): N 113.901 113.901 117.567 -3.666 RESID 772 (V): HA 4.811 4.811 4.891 -0.081 RESID 772 (V): CA 59.149 59.149 59.656 -0.507 RESID 772 (V): CB 35.246 35.246 35.204 0.042 RESID 772 (V): H 9.024 9.024 9.154 -0.130 RESID 773 (C): N 119.222 119.222 119.707 -0.485 RESID 773 (C): HA 5.607 5.607 5.511 0.096 RESID 773 (C): CA 56.758 56.758 55.925 0.834 RESID 773 (C): CB 29.841 29.841 28.015 1.826 RESID 773 (C): H 8.597 8.597 8.493 0.104 RESID 774 (A): N 124.328 124.328 127.970 -3.642 RESID 774 (A): HA 4.803 4.803 4.504 0.299 RESID 774 (A): CA 51.231 51.231 50.292 0.939 RESID 774 (A): CB 24.125 24.125 21.542 2.583 RESID 774 (A): H 9.238 9.238 8.578 0.660 RESID 775 (H): HA 5.256 5.256 5.026 0.230 RESID 775 (H): CA 56.529 56.529 57.591 -1.062 RESID 775 (H): CB 30.133 30.133 30.800 -0.667 RESID 776 (S): N 110.366 110.366 113.059 -2.693 RESID 776 (S): HA 4.766 4.766 4.655 0.111 RESID 776 (S): CA 57.029 57.029 57.311 -0.282 RESID 776 (S): H 7.550 7.550 7.781 -0.231 RESID 777 (K): HA 3.587 3.587 3.799 -0.212 RESID 777 (K): CA 60.436 60.436 59.764 0.672 RESID 777 (K): CB 32.204 32.204 31.947 0.257 RESID 778 (K): N 118.469 118.469 117.651 0.818 RESID 778 (K): HA 3.764 3.764 3.917 -0.153 RESID 778 (K): CA 59.911 59.911 58.824 1.087 RESID 778 (K): CB 33.685 33.685 31.703 1.982 RESID 778 (K): H 8.151 8.151 8.204 -0.053 RESID 779 (Q): N 117.975 117.975 118.902 -0.927 RESID 779 (Q): HA 4.013 4.013 4.085 -0.072 RESID 779 (Q): CA 57.909 57.909 58.850 -0.941 RESID 779 (Q): CB 28.560 28.560 27.963 0.597 RESID 779 (Q): H 7.773 7.773 8.365 -0.592 RESID 780 (G): N 108.214 108.214 108.406 -0.192 RESID 780 (G): CA 48.011 48.011 47.197 0.814 RESID 780 (G): H 8.273 8.273 8.413 -0.140 RESID 781 (K): N 120.027 120.027 121.813 -1.786 RESID 781 (K): HA 3.089 3.089 3.623 -0.534 RESID 781 (K): CA 60.358 60.358 59.622 0.736 RESID 781 (K): CB 31.686 31.686 31.722 -0.036 RESID 781 (K): H 7.307 7.307 7.209 0.098 RESID 782 (Q): N 117.131 117.131 118.596 -1.465 RESID 782 (Q): HA 3.768 3.768 3.865 -0.097 RESID 782 (Q): CA 59.795 59.795 59.358 0.437 RESID 782 (Q): CB 28.553 28.553 28.671 -0.118 RESID 782 (Q): H 7.227 7.227 8.058 -0.831 RESID 783 (E): N 117.958 117.958 119.431 -1.473 RESID 783 (E): HA 4.203 4.203 4.058 0.145 RESID 783 (E): CA 58.964 58.964 59.136 -0.172 RESID 783 (E): CB 28.959 28.959 29.234 -0.275 RESID 783 (E): H 8.896 8.896 8.750 0.146 RESID 784 (A): N 124.176 124.176 122.468 1.708 RESID 784 (A): HA 4.134 4.134 4.068 0.066 RESID 784 (A): CA 55.215 55.215 55.360 -0.145 RESID 784 (A): CB 17.597 17.597 18.467 -0.870 RESID 784 (A): H 8.532 8.532 8.426 0.106 RESID 785 (A): N 121.847 121.847 120.900 0.947 RESID 785 (A): HA 4.042 4.042 4.014 0.028 RESID 785 (A): CA 55.169 55.169 55.310 -0.142 RESID 785 (A): CB 18.393 18.393 18.299 0.094 RESID 785 (A): H 8.402 8.402 8.210 0.192 RESID 786 (D): N 120.625 120.625 119.951 0.674 RESID 786 (D): HA 4.152 4.152 4.254 -0.102 RESID 786 (D): CA 58.171 58.171 57.916 0.255 RESID 786 (D): CB 42.516 42.516 40.935 1.581 RESID 786 (D): H 8.524 8.524 8.477 0.047 RESID 787 (A): N 118.408 118.408 121.622 -3.214 RESID 787 (A): HA 3.976 3.976 4.079 -0.103 RESID 787 (A): CA 55.116 55.116 54.936 0.180 RESID 787 (A): CB 18.270 18.270 18.338 -0.068 RESID 787 (A): H 8.191 8.191 8.170 0.021 RESID 788 (A): N 118.510 118.510 121.941 -3.431 RESID 788 (A): HA 3.704 3.704 4.041 -0.337 RESID 788 (A): CA 54.893 54.893 54.977 -0.084 RESID 788 (A): CB 18.573 18.573 18.017 0.556 RESID 788 (A): H 7.533 7.533 7.896 -0.363 RESID 789 (L): N 117.413 117.413 118.323 -0.910 RESID 789 (L): HA 3.690 3.690 3.757 -0.067 RESID 789 (L): CA 58.180 58.180 57.865 0.315 RESID 789 (L): CB 42.104 42.104 41.220 0.884 RESID 789 (L): H 8.520 8.520 8.180 0.340 RESID 790 (R): N 116.360 116.360 119.051 -2.691 RESID 790 (R): HA 3.918 3.918 4.031 -0.113 RESID 790 (R): CA 60.803 60.803 58.560 2.243 RESID 790 (R): CB 29.761 29.761 29.148 0.612 RESID 790 (R): H 8.293 8.293 8.159 0.134 RESID 791 (V): N 120.700 120.700 120.358 0.342 RESID 791 (V): HA 3.912 3.912 3.649 0.263 RESID 791 (V): CA 66.484 66.484 66.529 -0.045 RESID 791 (V): CB 31.736 31.736 31.576 0.160 RESID 791 (V): H 7.455 7.455 7.758 -0.303 RESID 792 (L): N 120.706 120.706 119.761 0.945 RESID 792 (L): HA 4.032 4.032 3.870 0.162 RESID 792 (L): CA 57.867 57.867 57.918 -0.051 RESID 792 (L): CB 42.247 42.247 41.084 1.163 RESID 792 (L): H 8.007 8.007 7.956 0.051 RESID 793 (I): N 118.876 118.876 118.566 0.310 RESID 793 (I): HA 3.729 3.729 3.660 0.069 RESID 793 (I): CA 65.001 65.001 65.138 -0.137 RESID 793 (I): CB 38.955 38.955 37.617 1.338 RESID 793 (I): H 8.778 8.778 8.624 0.154 RESID 794 (G): N 107.008 107.008 107.357 -0.349 RESID 794 (G): CA 46.633 46.633 47.029 -0.396 RESID 794 (G): H 7.810 7.810 8.286 -0.476 RESID 795 (E): N 119.866 119.866 120.238 -0.372 RESID 795 (E): HA 4.356 4.356 4.221 0.135 RESID 795 (E): CA 57.704 57.704 57.477 0.227 RESID 795 (E): CB 30.080 30.080 29.310 0.770 RESID 795 (E): H 7.978 7.978 8.479 -0.501 RESID 796 (N): N 118.365 118.365 116.925 1.440 RESID 796 (N): HA 4.782 4.782 4.705 0.077 RESID 796 (N): CA 54.582 54.582 54.643 -0.061 RESID 796 (N): CB 40.045 40.045 38.924 1.121 RESID 796 (N): H 8.053 8.053 7.745 0.308 RESID 797 (E): N 120.368 120.368 120.549 -0.181 RESID 797 (E): HA 4.336 4.336 4.200 0.136 RESID 797 (E): CA 57.624 57.624 58.523 -0.898 RESID 797 (E): CB 30.342 30.342 29.607 0.735 RESID 797 (E): H 8.225 8.225 7.597 0.628 RESID 798 (K): N 120.614 120.614 115.796 4.818 RESID 798 (K): H 8.088 8.088 7.804 0.284 RESID 799 (A): N 124.642 124.642 122.780 1.862 RESID 799 (A): HA 4.441 4.441 4.488 -0.047 RESID 799 (A): CA 52.692 52.692 51.500 1.192 RESID 799 (A): CB 19.617 19.617 21.070 -1.453 RESID 799 (A): H 8.138 8.138 7.292 0.846 RESID 800 (E): N 120.408 120.408 120.267 0.141 RESID 800 (E): HA 4.395 4.395 4.642 -0.247 RESID 800 (E): CA 56.810 56.810 55.524 1.286 RESID 800 (E): CB 30.604 30.604 31.207 -0.603 RESID 800 (E): H 8.337 8.337 8.553 -0.216 N HA C CA CB H RESID 715 (K): ----- 0.014 ----- 1.469 0.130 ----- RESID 716 (I): -5.576 0.157 ----- 0.591 0.660 -0.175 RESID 717 (G): 1.133 ----- ----- -0.370 ----- -0.092 RESID 718 (E): -1.199 0.100 ----- -0.402 0.933 0.191 RESID 719 (L): -0.914 -0.016 ----- 0.694 1.204 0.428 RESID 720 (V): -1.474 0.037 ----- -1.079 0.681 -0.041 RESID 721 (R): -1.299 0.247 ----- -1.059 0.167 -0.088 RESID 722 (Y): -0.760 -0.008 ----- -0.900 0.504 0.453 RESID 723 (L): 3.013 -0.074 ----- 0.756 0.084 0.126 RESID 724 (N): 0.516 -0.052 ----- -0.108 -0.065 1.274 RESID 725 (T): -5.388 0.250 ----- -1.687 1.071 -0.180 RESID 726 (N): -1.436 0.012 ----- 1.016 -2.502 0.504 RESID 727 (P): ----- -0.349 ----- 0.408 -1.345 ----- RESID 728 (V): 0.352 -0.269 ----- 1.169 0.360 -0.351 RESID 729 (G): -0.867 ----- ----- 0.759 ----- -0.645 RESID 730 (G): -0.412 ----- ----- 1.086 ----- 0.751 RESID 731 (L): -0.151 -0.009 ----- 0.093 0.586 -0.144 RESID 732 (L): 0.670 0.180 ----- 0.356 -0.349 0.274 RESID 733 (E): 1.036 0.321 ----- -0.115 -0.003 0.406 RESID 734 (Y): 1.588 0.259 ----- 0.527 -0.346 0.031 RESID 735 (A): 1.136 0.006 ----- 1.198 0.245 0.802 RESID 736 (R): 0.776 0.120 ----- 0.849 0.375 0.181 RESID 737 (S): 0.980 -0.227 ----- 0.923 -0.414 0.189 RESID 738 (H): 0.558 -0.229 ----- 1.052 -0.169 -0.476 RESID 739 (G): 0.191 ----- ----- 0.982 ----- -0.380 RESID 740 (F): -2.188 0.649 ----- -2.144 2.450 0.325 RESID 741 (A): -0.674 0.188 ----- 0.458 0.281 -0.074 RESID 742 (A): -5.408 0.183 ----- -0.189 0.960 -0.214 RESID 743 (E): -3.193 -0.130 ----- -0.028 0.686 -0.074 RESID 744 (F): -3.360 -0.326 ----- -0.065 0.913 -0.197 RESID 745 (K): 0.636 -0.216 ----- 0.543 -1.150 0.646 RESID 746 (L): 2.811 0.179 ----- 0.189 -1.117 0.159 RESID 747 (V): 3.863 -0.140 ----- -0.526 0.468 0.380 RESID 748 (D): -1.195 -0.063 ----- 0.469 3.014 -0.172 RESID 749 (Q): -1.118 0.513 ----- -0.496 1.534 -0.730 RESID 750 (S): -0.146 0.330 ----- 0.206 2.772 0.631 RESID 751 (G): -7.993 ----- ----- 1.697 ----- 0.130 RESID 752 (P): ----- 0.205 ----- 0.198 -0.069 ----- RESID 753 (P): ----- -0.050 ----- 0.358 0.380 ----- RESID 754 (H): -2.716 -0.005 ----- -0.065 -0.077 -0.348 RESID 755 (E): 2.646 -0.094 ----- 0.587 -0.383 0.098 RESID 756 (P): ----- 0.568 ----- -0.082 1.843 ----- RESID 757 (K): -4.721 -0.533 ----- 0.939 -1.103 0.738 RESID 758 (F): -3.619 0.327 ----- 0.088 1.541 -0.359 RESID 759 (V): -2.237 0.438 ----- -0.670 1.585 -0.500 RESID 760 (Y): -1.936 0.636 ----- 0.007 3.642 -0.529 RESID 761 (Q): -6.535 -0.900 ----- 2.038 -0.746 0.063 RESID 762 (A): -0.747 0.560 ----- 0.485 0.365 0.982 RESID 763 (K): -5.417 0.281 ----- 0.330 3.294 -0.454 RESID 764 (V): -3.831 0.167 ----- 0.011 3.823 0.749 RESID 765 (G): 0.960 ----- ----- 0.266 ----- 0.237 RESID 766 (G): ----- ----- ----- 0.761 ----- ----- RESID 767 (R): -0.760 -0.303 ----- 1.515 0.108 0.022 RESID 768 (W): 0.942 -0.449 ----- 0.410 0.030 -0.597 RESID 769 (F): -5.230 -0.065 ----- 1.918 -0.763 -1.134 RESID 770 (P): ----- -0.029 ----- 2.591 0.114 ----- RESID 771 (A): 5.325 0.000 ----- -0.218 -0.411 0.841 RESID 772 (V): -3.666 -0.081 ----- -0.507 0.042 -0.130 RESID 773 (C): -0.485 0.096 ----- 0.834 1.826 0.104 RESID 774 (A): -3.642 0.299 ----- 0.939 2.583 0.660 RESID 775 (H): ----- 0.230 ----- -1.062 -0.667 ----- RESID 776 (S): -2.693 0.111 ----- -0.282 ----- -0.231 RESID 777 (K): ----- -0.212 ----- 0.672 0.257 ----- RESID 778 (K): 0.818 -0.153 ----- 1.087 1.982 -0.053 RESID 779 (Q): -0.927 -0.072 ----- -0.941 0.597 -0.592 RESID 780 (G): -0.192 ----- ----- 0.814 ----- -0.140 RESID 781 (K): -1.786 -0.534 ----- 0.736 -0.036 0.098 RESID 782 (Q): -1.465 -0.097 ----- 0.437 -0.118 -0.831 RESID 783 (E): -1.473 0.145 ----- -0.172 -0.275 0.146 RESID 784 (A): 1.708 0.066 ----- -0.145 -0.870 0.106 RESID 785 (A): 0.947 0.028 ----- -0.142 0.094 0.192 RESID 786 (D): 0.674 -0.102 ----- 0.255 1.581 0.047 RESID 787 (A): -3.214 -0.103 ----- 0.180 -0.068 0.021 RESID 788 (A): -3.431 -0.337 ----- -0.084 0.556 -0.363 RESID 789 (L): -0.910 -0.067 ----- 0.315 0.884 0.340 RESID 790 (R): -2.691 -0.113 ----- 2.243 0.612 0.134 RESID 791 (V): 0.342 0.263 ----- -0.045 0.160 -0.303 RESID 792 (L): 0.945 0.162 ----- -0.051 1.163 0.051 RESID 793 (I): 0.310 0.069 ----- -0.137 1.338 0.154 RESID 794 (G): -0.349 ----- ----- -0.396 ----- -0.476 RESID 795 (E): -0.372 0.135 ----- 0.227 0.770 -0.501 RESID 796 (N): 1.440 0.077 ----- -0.061 1.121 0.308 RESID 797 (E): -0.181 0.136 ----- -0.898 0.735 0.628 RESID 798 (K): 4.818 ----- ----- ----- ----- 0.284 RESID 799 (A): 1.862 -0.047 ----- 1.192 -1.453 0.846 RESID 800 (E): 0.141 -0.247 ----- 1.286 -0.603 -0.216 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 78 Average Difference: 0.854 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 95 Average Difference: -0.014 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 86 Average Difference: -0.313 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 76 Average Difference: -0.498 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 78 Average Difference: -0.054 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 119.741 0.908 RESID 713 (V): HA 4.120 4.120 4.085 0.035 RESID 713 (V): CA 63.009 63.009 60.786 2.223 RESID 713 (V): CB 32.747 32.747 33.796 -1.049 RESID 713 (V): H 8.051 8.051 8.310 -0.259 RESID 715 (K): HA 4.481 4.481 4.614 -0.133 RESID 715 (K): CA 56.754 56.754 55.308 1.446 RESID 715 (K): CB 33.015 33.015 33.336 -0.320 RESID 716 (I): N 121.593 121.593 124.195 -2.602 RESID 716 (I): HA 4.099 4.099 4.017 0.082 RESID 716 (I): CA 62.829 62.829 61.813 1.016 RESID 716 (I): CB 38.166 38.166 37.854 0.312 RESID 716 (I): H 8.406 8.406 8.701 -0.295 RESID 717 (G): N 108.628 108.628 107.863 0.765 RESID 717 (G): CA 46.674 46.674 46.980 -0.306 RESID 717 (G): H 8.476 8.476 8.648 -0.172 RESID 718 (E): N 119.944 119.944 121.410 -1.466 RESID 718 (E): HA 4.277 4.277 4.033 0.244 RESID 718 (E): CA 58.187 58.187 59.206 -1.019 RESID 718 (E): CB 30.037 30.037 29.125 0.912 RESID 718 (E): H 8.055 8.055 7.718 0.337 RESID 719 (L): N 118.538 118.538 118.452 0.086 RESID 719 (L): HA 4.378 4.378 4.369 0.009 RESID 719 (L): CA 57.342 57.342 56.629 0.713 RESID 719 (L): CB 42.040 42.040 40.566 1.474 RESID 719 (L): H 8.098 8.098 7.589 0.509 RESID 720 (V): N 117.613 117.613 118.760 -1.147 RESID 720 (V): HA 3.704 3.704 3.671 0.033 RESID 720 (V): CA 65.619 65.619 66.972 -1.353 RESID 720 (V): CB 31.924 31.924 31.448 0.476 RESID 720 (V): H 7.838 7.838 7.585 0.253 RESID 721 (R): N 118.905 118.905 119.752 -0.847 RESID 721 (R): HA 4.179 4.179 3.944 0.235 RESID 721 (R): CA 58.420 58.420 59.329 -0.909 RESID 721 (R): CB 29.587 29.587 29.358 0.229 RESID 721 (R): H 7.614 7.614 8.148 -0.534 RESID 722 (Y): N 117.574 117.574 119.304 -1.730 RESID 722 (Y): HA 4.349 4.349 4.321 0.028 RESID 722 (Y): CA 60.065 60.065 61.090 -1.024 RESID 722 (Y): CB 38.831 38.831 37.954 0.877 RESID 722 (Y): H 7.885 7.885 7.733 0.152 RESID 723 (L): N 120.520 120.520 117.169 3.351 RESID 723 (L): HA 3.995 3.995 4.108 -0.113 RESID 723 (L): CA 57.555 57.555 57.059 0.496 RESID 723 (L): CB 42.038 42.038 41.788 0.250 RESID 723 (L): H 7.794 7.794 7.457 0.337 RESID 724 (N): N 115.161 115.161 115.274 -0.113 RESID 724 (N): HA 4.612 4.612 4.777 -0.165 RESID 724 (N): CA 55.237 55.237 55.091 0.146 RESID 724 (N): CB 39.277 39.277 38.818 0.459 RESID 724 (N): H 8.892 8.892 7.784 1.108 RESID 725 (T): N 110.273 110.273 113.143 -2.870 RESID 725 (T): HA 4.527 4.527 4.416 0.111 RESID 725 (T): CA 62.903 62.903 63.624 -0.721 RESID 725 (T): CB 70.619 70.619 69.998 0.621 RESID 725 (T): H 7.874 7.874 7.305 0.569 RESID 726 (N): N 117.048 117.048 119.072 -2.024 RESID 726 (N): HA 5.139 5.139 5.119 0.020 RESID 726 (N): CA 51.838 51.838 50.445 1.393 RESID 726 (N): CB 37.907 37.907 39.950 -2.043 RESID 726 (N): H 8.613 8.613 8.060 0.553 RESID 727 (P): HA 4.064 4.064 4.386 -0.322 RESID 727 (P): CA 65.509 65.509 65.319 0.190 RESID 727 (P): CB 31.445 31.445 32.389 -0.944 RESID 728 (V): N 118.643 118.643 118.970 -0.327 RESID 728 (V): HA 3.400 3.400 3.696 -0.296 RESID 728 (V): CA 67.566 67.566 66.673 0.893 RESID 728 (V): CB 31.426 31.426 30.866 0.559 RESID 728 (V): H 8.182 8.182 7.586 0.596 RESID 729 (G): N 105.307 105.307 107.175 -1.868 RESID 729 (G): CA 47.650 47.650 46.725 0.925 RESID 729 (G): H 7.297 7.297 8.246 -0.949 RESID 730 (G): N 109.038 109.038 109.476 -0.438 RESID 730 (G): CA 46.692 46.692 45.976 0.716 RESID 730 (G): H 8.080 8.080 7.268 0.812 RESID 731 (L): N 123.822 123.822 123.423 0.399 RESID 731 (L): HA 4.036 4.036 4.013 0.023 RESID 731 (L): CA 57.596 57.596 57.344 0.252 RESID 731 (L): CB 42.215 42.215 41.493 0.722 RESID 731 (L): H 8.287 8.287 7.987 0.300 RESID 732 (L): N 118.759 118.759 118.141 0.618 RESID 732 (L): HA 4.086 4.086 3.874 0.212 RESID 732 (L): CA 58.508 58.508 58.337 0.171 RESID 732 (L): CB 40.983 40.983 41.602 -0.619 RESID 732 (L): H 8.412 8.412 8.238 0.174 RESID 733 (E): N 121.155 121.155 119.235 1.920 RESID 733 (E): HA 4.273 4.273 3.977 0.296 RESID 733 (E): CA 59.073 59.073 58.922 0.151 RESID 733 (E): CB 28.980 28.980 28.853 0.127 RESID 733 (E): H 8.003 8.003 8.285 -0.282 RESID 734 (Y): N 122.518 122.518 122.651 -0.133 RESID 734 (Y): HA 4.181 4.181 3.979 0.202 RESID 734 (Y): CA 61.959 61.959 61.453 0.506 RESID 734 (Y): CB 37.844 37.844 38.334 -0.490 RESID 734 (Y): H 8.419 8.419 8.236 0.183 RESID 735 (A): N 122.353 122.353 120.866 1.487 RESID 735 (A): HA 3.812 3.812 3.755 0.057 RESID 735 (A): CA 56.172 56.172 54.952 1.220 RESID 735 (A): CB 18.833 18.833 18.602 0.231 RESID 735 (A): H 8.777 8.777 7.663 1.114 RESID 736 (R): N 118.852 118.852 117.763 1.089 RESID 736 (R): HA 4.173 4.173 4.092 0.081 RESID 736 (R): CA 59.523 59.523 58.594 0.928 RESID 736 (R): CB 30.156 30.156 29.792 0.364 RESID 736 (R): H 8.570 8.570 8.012 0.558 RESID 737 (S): N 115.125 115.125 112.694 2.431 RESID 737 (S): HA 4.149 4.149 4.412 -0.263 RESID 737 (S): CA 61.300 61.300 59.476 1.824 RESID 737 (S): CB 63.166 63.166 63.568 -0.402 RESID 737 (S): H 8.257 8.257 8.044 0.213 RESID 738 (H): N 117.591 117.591 116.516 1.075 RESID 738 (H): HA 4.340 4.340 4.619 -0.279 RESID 738 (H): CA 57.008 57.008 55.984 1.024 RESID 738 (H): CB 30.530 30.530 32.100 -1.570 RESID 738 (H): H 7.300 7.300 7.792 -0.492 RESID 739 (G): N 107.604 107.604 108.112 -0.508 RESID 739 (G): CA 46.131 46.131 45.003 1.128 RESID 739 (G): H 7.638 7.638 8.138 -0.500 RESID 740 (F): N 118.114 118.114 120.068 -1.954 RESID 740 (F): HA 5.187 5.187 4.565 0.622 RESID 740 (F): CA 54.403 54.403 56.302 -1.899 RESID 740 (F): CB 42.982 42.982 40.659 2.323 RESID 740 (F): H 8.138 8.138 7.964 0.174 RESID 741 (A): N 122.577 122.577 121.504 1.073 RESID 741 (A): HA 4.655 4.655 4.588 0.067 RESID 741 (A): CA 51.271 51.271 50.755 0.516 RESID 741 (A): CB 19.976 19.976 20.285 -0.309 RESID 741 (A): H 8.550 8.550 8.603 -0.053 RESID 742 (A): N 124.016 124.016 127.921 -3.905 RESID 742 (A): HA 4.906 4.906 5.098 -0.192 RESID 742 (A): CA 51.029 51.029 50.889 0.140 RESID 742 (A): CB 20.360 20.360 20.057 0.303 RESID 742 (A): H 8.511 8.511 8.641 -0.130 RESID 743 (E): N 120.968 120.968 122.385 -1.417 RESID 743 (E): HA 4.550 4.550 4.569 -0.019 RESID 743 (E): CA 54.766 54.766 54.823 -0.057 RESID 743 (E): CB 33.989 33.989 34.073 -0.084 RESID 743 (E): H 8.628 8.628 8.447 0.181 RESID 744 (F): N 120.078 120.078 120.130 -0.052 RESID 744 (F): HA 4.815 4.815 5.143 -0.328 RESID 744 (F): CA 57.171 57.171 57.018 0.153 RESID 744 (F): CB 40.375 40.375 41.288 -0.913 RESID 744 (F): H 8.792 8.792 8.843 -0.051 RESID 745 (K): N 124.937 124.937 123.880 1.057 RESID 745 (K): HA 4.593 4.593 4.782 -0.189 RESID 745 (K): CA 55.070 55.070 54.561 0.509 RESID 745 (K): CB 33.545 33.545 35.538 -1.993 RESID 745 (K): H 9.180 9.180 8.455 0.725 RESID 746 (L): N 129.002 129.002 125.106 3.896 RESID 746 (L): HA 3.924 3.924 3.777 0.147 RESID 746 (L): CA 54.698 54.698 54.262 0.436 RESID 746 (L): CB 40.579 40.579 41.783 -1.204 RESID 746 (L): H 8.687 8.687 8.414 0.273 RESID 747 (V): N 131.114 131.114 127.632 3.482 RESID 747 (V): HA 3.745 3.745 3.843 -0.098 RESID 747 (V): CA 64.134 64.134 64.613 -0.479 RESID 747 (V): CB 32.971 32.971 32.583 0.388 RESID 747 (V): H 9.033 9.033 8.898 0.135 RESID 748 (D): N 113.346 113.346 115.483 -2.137 RESID 748 (D): HA 4.784 4.784 4.868 -0.084 RESID 748 (D): CA 54.334 54.334 53.863 0.471 RESID 748 (D): CB 46.191 46.191 43.189 3.002 RESID 748 (D): H 7.426 7.426 7.647 -0.221 RESID 749 (Q): N 120.867 120.867 122.027 -1.160 RESID 749 (Q): HA 5.070 5.070 5.339 -0.269 RESID 749 (Q): CA 54.603 54.603 54.375 0.228 RESID 749 (Q): CB 31.923 31.923 30.856 1.067 RESID 749 (Q): H 7.647 7.647 8.412 -0.765 RESID 750 (S): N 119.661 119.661 118.440 1.221 RESID 750 (S): HA 4.791 4.791 4.940 -0.149 RESID 750 (S): CA 57.575 57.575 57.245 0.330 RESID 750 (S): CB 65.910 65.910 66.578 -0.668 RESID 750 (S): H 8.891 8.891 8.749 0.142 RESID 751 (G): N 106.531 106.531 107.393 -0.862 RESID 751 (G): CA 44.214 44.214 44.332 -0.118 RESID 751 (G): H 8.183 8.183 8.280 -0.097 RESID 752 (P): HA 4.848 4.848 4.655 0.193 RESID 752 (P): CA 61.538 61.538 61.360 0.178 RESID 752 (P): CB 30.898 30.898 30.687 0.211 RESID 753 (P): HA 4.226 4.226 4.254 -0.028 RESID 753 (P): CA 65.345 65.345 64.844 0.501 RESID 753 (P): CB 31.907 31.907 31.558 0.349 RESID 754 (H): N 109.780 109.780 112.516 -2.736 RESID 754 (H): HA 4.758 4.758 4.734 0.024 RESID 754 (H): CA 56.229 56.229 56.477 -0.248 RESID 754 (H): CB 30.494 30.494 30.094 0.400 RESID 754 (H): H 7.707 7.707 8.017 -0.310 RESID 755 (E): N 122.843 122.843 120.610 2.233 RESID 755 (E): HA 4.612 4.612 4.874 -0.262 RESID 755 (E): CA 54.649 54.649 53.158 1.490 RESID 755 (E): CB 30.813 30.813 30.767 0.046 RESID 755 (E): H 7.404 7.404 7.162 0.242 RESID 756 (P): HA 4.617 4.617 4.402 0.215 RESID 756 (P): CA 63.116 63.116 62.585 0.531 RESID 756 (P): CB 33.251 33.251 31.776 1.474 RESID 757 (K): N 119.032 119.032 126.218 -7.186 RESID 757 (K): HA 4.604 4.604 5.078 -0.474 RESID 757 (K): CA 55.644 55.644 55.107 0.537 RESID 757 (K): CB 35.196 35.196 33.911 1.285 RESID 757 (K): H 8.195 8.195 8.841 -0.646 RESID 758 (F): N 120.288 120.288 127.222 -6.934 RESID 758 (F): HA 5.040 5.040 5.137 -0.097 RESID 758 (F): CA 56.816 56.816 56.645 0.171 RESID 758 (F): CB 43.300 43.300 40.285 3.015 RESID 758 (F): H 8.844 8.844 9.404 -0.560 RESID 759 (V): N 121.385 121.385 125.021 -3.636 RESID 759 (V): HA 5.392 5.392 4.704 0.688 RESID 759 (V): CA 60.650 60.650 61.689 -1.039 RESID 759 (V): CB 33.238 33.238 30.908 2.330 RESID 759 (V): H 8.609 8.609 9.312 -0.703 RESID 760 (Y): N 126.374 126.374 128.682 -2.308 RESID 760 (Y): HA 5.797 5.797 5.270 0.527 RESID 760 (Y): CA 56.920 56.920 57.035 -0.115 RESID 760 (Y): CB 46.853 46.853 42.679 4.173 RESID 760 (Y): H 8.903 8.903 9.409 -0.506 RESID 761 (Q): N 115.228 115.228 122.913 -7.685 RESID 761 (Q): HA 4.824 4.824 5.799 -0.975 RESID 761 (Q): CA 55.526 55.526 53.789 1.737 RESID 761 (Q): CB 33.318 33.318 33.846 -0.528 RESID 761 (Q): H 9.016 9.016 8.411 0.605 RESID 762 (A): N 128.023 128.023 129.623 -1.600 RESID 762 (A): HA 5.181 5.181 4.633 0.548 RESID 762 (A): CA 50.875 50.875 50.692 0.183 RESID 762 (A): CB 20.151 20.151 20.196 -0.045 RESID 762 (A): H 9.500 9.500 8.438 1.062 RESID 763 (K): N 122.022 122.022 125.653 -3.631 RESID 763 (K): HA 4.864 4.864 4.375 0.489 RESID 763 (K): CA 55.145 55.145 54.629 0.516 RESID 763 (K): CB 36.456 36.456 33.889 2.567 RESID 763 (K): H 8.347 8.347 8.708 -0.361 RESID 764 (V): N 123.980 123.980 127.819 -3.839 RESID 764 (V): HA 4.627 4.627 4.498 0.129 RESID 764 (V): CA 60.966 60.966 60.287 0.679 RESID 764 (V): CB 34.820 34.820 30.439 4.381 RESID 764 (V): H 8.703 8.703 8.531 0.172 RESID 765 (G): N 119.292 119.292 119.151 0.141 RESID 765 (G): CA 46.623 46.623 46.123 0.500 RESID 765 (G): H 9.151 9.151 8.704 0.447 RESID 766 (G): CA 45.190 45.190 44.665 0.525 RESID 767 (R): N 119.571 119.571 122.152 -2.581 RESID 767 (R): HA 4.393 4.393 4.679 -0.286 RESID 767 (R): CA 55.349 55.349 54.850 0.499 RESID 767 (R): CB 32.319 32.319 31.250 1.069 RESID 767 (R): H 7.595 7.595 7.689 -0.094 RESID 768 (W): N 122.976 122.976 126.481 -3.505 RESID 768 (W): HA 4.570 4.570 5.129 -0.559 RESID 768 (W): CA 56.466 56.466 56.144 0.322 RESID 768 (W): CB 30.218 30.218 29.637 0.582 RESID 768 (W): H 8.056 8.056 8.914 -0.858 RESID 769 (F): N 116.997 116.997 122.789 -5.792 RESID 769 (F): HA 4.750 4.750 4.840 -0.090 RESID 769 (F): CA 57.729 57.729 55.579 2.150 RESID 769 (F): CB 39.297 39.297 40.152 -0.855 RESID 769 (F): H 7.532 7.532 8.684 -1.152 RESID 770 (P): HA 4.724 4.724 4.766 -0.042 RESID 770 (P): CA 64.299 64.299 61.785 2.514 RESID 770 (P): CB 33.775 33.775 33.804 -0.029 RESID 771 (A): N 125.979 125.979 122.496 3.483 RESID 771 (A): HA 5.234 5.234 5.229 0.005 RESID 771 (A): CA 50.642 50.642 50.617 0.025 RESID 771 (A): CB 19.655 19.655 19.495 0.160 RESID 771 (A): H 9.069 9.069 8.153 0.916 RESID 772 (V): N 113.901 113.901 119.076 -5.175 RESID 772 (V): HA 4.811 4.811 4.742 0.069 RESID 772 (V): CA 59.149 59.149 60.159 -1.010 RESID 772 (V): CB 35.246 35.246 35.378 -0.132 RESID 772 (V): H 9.024 9.024 9.262 -0.238 RESID 773 (C): N 119.222 119.222 120.707 -1.485 RESID 773 (C): HA 5.607 5.607 5.662 -0.055 RESID 773 (C): CA 56.758 56.758 55.679 1.079 RESID 773 (C): CB 29.841 29.841 28.357 1.484 RESID 773 (C): H 8.597 8.597 8.453 0.144 RESID 774 (A): N 124.328 124.328 128.768 -4.440 RESID 774 (A): HA 4.803 4.803 4.800 0.003 RESID 774 (A): CA 51.231 51.231 50.470 0.761 RESID 774 (A): CB 24.125 24.125 21.355 2.770 RESID 774 (A): H 9.238 9.238 8.710 0.528 RESID 775 (H): HA 5.256 5.256 5.574 -0.318 RESID 775 (H): CA 56.529 56.529 54.806 1.723 RESID 775 (H): CB 30.133 30.133 30.909 -0.776 RESID 776 (S): N 110.366 110.366 114.678 -4.312 RESID 776 (S): HA 4.766 4.766 4.506 0.260 RESID 776 (S): CA 57.029 57.029 57.024 0.005 RESID 776 (S): H 7.550 7.550 7.571 -0.021 RESID 777 (K): HA 3.587 3.587 3.630 -0.043 RESID 777 (K): CA 60.436 60.436 59.234 1.202 RESID 777 (K): CB 32.204 32.204 32.051 0.153 RESID 778 (K): N 118.469 118.469 117.769 0.700 RESID 778 (K): HA 3.764 3.764 3.868 -0.104 RESID 778 (K): CA 59.911 59.911 58.926 0.985 RESID 778 (K): CB 33.685 33.685 31.646 2.039 RESID 778 (K): H 8.151 8.151 8.182 -0.031 RESID 779 (Q): N 117.975 117.975 118.223 -0.248 RESID 779 (Q): HA 4.013 4.013 4.073 -0.060 RESID 779 (Q): CA 57.909 57.909 58.295 -0.386 RESID 779 (Q): CB 28.560 28.560 27.904 0.656 RESID 779 (Q): H 7.773 7.773 8.188 -0.415 RESID 780 (G): N 108.214 108.214 108.578 -0.364 RESID 780 (G): CA 48.011 48.011 46.970 1.041 RESID 780 (G): H 8.273 8.273 8.300 -0.027 RESID 781 (K): N 120.027 120.027 121.808 -1.781 RESID 781 (K): HA 3.089 3.089 3.417 -0.328 RESID 781 (K): CA 60.358 60.358 59.598 0.760 RESID 781 (K): CB 31.686 31.686 31.739 -0.053 RESID 781 (K): H 7.307 7.307 7.321 -0.014 RESID 782 (Q): N 117.131 117.131 118.515 -1.384 RESID 782 (Q): HA 3.768 3.768 3.806 -0.038 RESID 782 (Q): CA 59.795 59.795 59.317 0.478 RESID 782 (Q): CB 28.553 28.553 28.570 -0.017 RESID 782 (Q): H 7.227 7.227 7.800 -0.573 RESID 783 (E): N 117.958 117.958 119.252 -1.294 RESID 783 (E): HA 4.203 4.203 4.004 0.199 RESID 783 (E): CA 58.964 58.964 59.274 -0.310 RESID 783 (E): CB 28.959 28.959 29.221 -0.262 RESID 783 (E): H 8.896 8.896 8.586 0.310 RESID 784 (A): N 124.176 124.176 122.323 1.853 RESID 784 (A): HA 4.134 4.134 4.074 0.060 RESID 784 (A): CA 55.215 55.215 55.422 -0.207 RESID 784 (A): CB 17.597 17.597 18.515 -0.918 RESID 784 (A): H 8.532 8.532 8.203 0.329 RESID 785 (A): N 121.847 121.847 120.430 1.417 RESID 785 (A): HA 4.042 4.042 4.010 0.032 RESID 785 (A): CA 55.169 55.169 55.185 -0.016 RESID 785 (A): CB 18.393 18.393 18.370 0.023 RESID 785 (A): H 8.402 8.402 8.103 0.299 RESID 786 (D): N 120.625 120.625 120.081 0.544 RESID 786 (D): HA 4.152 4.152 4.265 -0.113 RESID 786 (D): CA 58.171 58.171 57.937 0.234 RESID 786 (D): CB 42.516 42.516 40.926 1.590 RESID 786 (D): H 8.524 8.524 8.550 -0.026 RESID 787 (A): N 118.408 118.408 121.571 -3.163 RESID 787 (A): HA 3.976 3.976 4.127 -0.151 RESID 787 (A): CA 55.116 55.116 54.904 0.212 RESID 787 (A): CB 18.270 18.270 18.419 -0.149 RESID 787 (A): H 8.191 8.191 8.305 -0.114 RESID 788 (A): N 118.510 118.510 122.037 -3.527 RESID 788 (A): HA 3.704 3.704 4.121 -0.417 RESID 788 (A): CA 54.893 54.893 55.008 -0.115 RESID 788 (A): CB 18.573 18.573 17.987 0.586 RESID 788 (A): H 7.533 7.533 7.925 -0.392 RESID 789 (L): N 117.413 117.413 118.622 -1.209 RESID 789 (L): HA 3.690 3.690 3.708 -0.018 RESID 789 (L): CA 58.180 58.180 57.955 0.226 RESID 789 (L): CB 42.104 42.104 41.329 0.775 RESID 789 (L): H 8.520 8.520 8.417 0.103 RESID 790 (R): N 116.360 116.360 118.974 -2.614 RESID 790 (R): HA 3.918 3.918 3.986 -0.068 RESID 790 (R): CA 60.803 60.803 59.447 1.357 RESID 790 (R): CB 29.761 29.761 29.877 -0.116 RESID 790 (R): H 8.293 8.293 7.710 0.583 RESID 791 (V): N 120.700 120.700 120.280 0.420 RESID 791 (V): HA 3.912 3.912 3.702 0.210 RESID 791 (V): CA 66.484 66.484 66.082 0.402 RESID 791 (V): CB 31.736 31.736 31.056 0.680 RESID 791 (V): H 7.455 7.455 7.910 -0.455 RESID 792 (L): N 120.706 120.706 120.152 0.554 RESID 792 (L): HA 4.032 4.032 3.839 0.193 RESID 792 (L): CA 57.867 57.867 58.147 -0.280 RESID 792 (L): CB 42.247 42.247 40.999 1.248 RESID 792 (L): H 8.007 8.007 8.134 -0.127 RESID 793 (I): N 118.876 118.876 118.996 -0.120 RESID 793 (I): HA 3.729 3.729 3.628 0.101 RESID 793 (I): CA 65.001 65.001 65.310 -0.309 RESID 793 (I): CB 38.955 38.955 37.591 1.364 RESID 793 (I): H 8.778 8.778 8.679 0.099 RESID 794 (G): N 107.008 107.008 106.950 0.058 RESID 794 (G): CA 46.633 46.633 47.030 -0.397 RESID 794 (G): H 7.810 7.810 8.229 -0.419 RESID 795 (E): N 119.866 119.866 122.601 -2.735 RESID 795 (E): HA 4.356 4.356 3.984 0.372 RESID 795 (E): CA 57.704 57.704 59.382 -1.677 RESID 795 (E): CB 30.080 30.080 29.517 0.563 RESID 795 (E): H 7.978 7.978 8.349 -0.371 RESID 796 (N): N 118.365 118.365 115.891 2.474 RESID 796 (N): HA 4.782 4.782 4.638 0.144 RESID 796 (N): CA 54.582 54.582 54.536 0.046 RESID 796 (N): CB 40.045 40.045 38.936 1.109 RESID 796 (N): H 8.053 8.053 7.933 0.120 RESID 797 (E): N 120.368 120.368 120.484 -0.116 RESID 797 (E): HA 4.336 4.336 4.181 0.155 RESID 797 (E): CA 57.624 57.624 58.636 -1.012 RESID 797 (E): CB 30.342 30.342 29.917 0.425 RESID 797 (E): H 8.225 8.225 7.677 0.548 RESID 798 (K): N 120.614 120.614 116.661 3.953 RESID 798 (K): H 8.088 8.088 7.950 0.138 RESID 799 (A): N 124.642 124.642 122.793 1.849 RESID 799 (A): HA 4.441 4.441 4.446 -0.005 RESID 799 (A): CA 52.692 52.692 51.533 1.159 RESID 799 (A): CB 19.617 19.617 20.129 -0.512 RESID 799 (A): H 8.138 8.138 7.535 0.603 RESID 800 (E): N 120.408 120.408 121.305 -0.897 RESID 800 (E): HA 4.395 4.395 4.481 -0.086 RESID 800 (E): CA 56.810 56.810 55.442 1.368 RESID 800 (E): CB 30.604 30.604 29.759 0.845 RESID 800 (E): H 8.337 8.337 8.570 -0.233 N HA C CA CB H RESID 715 (K): ----- -0.133 ----- 1.446 -0.320 ----- RESID 716 (I): -2.602 0.082 ----- 1.016 0.312 -0.295 RESID 717 (G): 0.765 ----- ----- -0.306 ----- -0.172 RESID 718 (E): -1.466 0.244 ----- -1.019 0.912 0.337 RESID 719 (L): 0.086 0.009 ----- 0.713 1.474 0.509 RESID 720 (V): -1.147 0.033 ----- -1.353 0.476 0.253 RESID 721 (R): -0.847 0.235 ----- -0.909 0.229 -0.534 RESID 722 (Y): -1.730 0.028 ----- -1.024 0.877 0.152 RESID 723 (L): 3.351 -0.113 ----- 0.496 0.250 0.337 RESID 724 (N): -0.113 -0.165 ----- 0.146 0.459 1.108 RESID 725 (T): -2.870 0.111 ----- -0.721 0.621 0.569 RESID 726 (N): -2.024 0.020 ----- 1.393 -2.043 0.553 RESID 727 (P): ----- -0.322 ----- 0.190 -0.944 ----- RESID 728 (V): -0.327 -0.296 ----- 0.893 0.559 0.596 RESID 729 (G): -1.868 ----- ----- 0.925 ----- -0.949 RESID 730 (G): -0.438 ----- ----- 0.716 ----- 0.812 RESID 731 (L): 0.399 0.023 ----- 0.252 0.722 0.300 RESID 732 (L): 0.618 0.212 ----- 0.171 -0.619 0.174 RESID 733 (E): 1.920 0.296 ----- 0.151 0.127 -0.282 RESID 734 (Y): -0.133 0.202 ----- 0.506 -0.490 0.183 RESID 735 (A): 1.487 0.057 ----- 1.220 0.231 1.114 RESID 736 (R): 1.089 0.081 ----- 0.928 0.364 0.558 RESID 737 (S): 2.431 -0.263 ----- 1.824 -0.402 0.213 RESID 738 (H): 1.075 -0.279 ----- 1.024 -1.570 -0.492 RESID 739 (G): -0.508 ----- ----- 1.128 ----- -0.500 RESID 740 (F): -1.954 0.622 ----- -1.899 2.323 0.174 RESID 741 (A): 1.073 0.067 ----- 0.516 -0.309 -0.053 RESID 742 (A): -3.905 -0.192 ----- 0.140 0.303 -0.130 RESID 743 (E): -1.417 -0.019 ----- -0.057 -0.084 0.181 RESID 744 (F): -0.052 -0.328 ----- 0.153 -0.913 -0.051 RESID 745 (K): 1.057 -0.189 ----- 0.509 -1.993 0.725 RESID 746 (L): 3.896 0.147 ----- 0.436 -1.204 0.273 RESID 747 (V): 3.482 -0.098 ----- -0.479 0.388 0.135 RESID 748 (D): -2.137 -0.084 ----- 0.471 3.002 -0.221 RESID 749 (Q): -1.160 -0.269 ----- 0.228 1.067 -0.765 RESID 750 (S): 1.221 -0.149 ----- 0.330 -0.668 0.142 RESID 751 (G): -0.862 ----- ----- -0.118 ----- -0.097 RESID 752 (P): ----- 0.193 ----- 0.178 0.211 ----- RESID 753 (P): ----- -0.028 ----- 0.501 0.349 ----- RESID 754 (H): -2.736 0.024 ----- -0.248 0.400 -0.310 RESID 755 (E): 2.233 -0.262 ----- 1.490 0.046 0.242 RESID 756 (P): ----- 0.215 ----- 0.531 1.474 ----- RESID 757 (K): -7.186 -0.474 ----- 0.537 1.285 -0.646 RESID 758 (F): -6.934 -0.097 ----- 0.171 3.015 -0.560 RESID 759 (V): -3.636 0.688 ----- -1.039 2.330 -0.703 RESID 760 (Y): -2.308 0.527 ----- -0.115 4.173 -0.506 RESID 761 (Q): -7.685 -0.975 ----- 1.737 -0.528 0.605 RESID 762 (A): -1.600 0.548 ----- 0.183 -0.045 1.062 RESID 763 (K): -3.631 0.489 ----- 0.516 2.567 -0.361 RESID 764 (V): -3.839 0.129 ----- 0.679 4.381 0.172 RESID 765 (G): 0.141 ----- ----- 0.500 ----- 0.447 RESID 766 (G): ----- ----- ----- 0.525 ----- ----- RESID 767 (R): -2.581 -0.286 ----- 0.499 1.069 -0.094 RESID 768 (W): -3.505 -0.559 ----- 0.322 0.582 -0.858 RESID 769 (F): -5.792 -0.090 ----- 2.150 -0.855 -1.152 RESID 770 (P): ----- -0.042 ----- 2.514 -0.029 ----- RESID 771 (A): 3.483 0.005 ----- 0.025 0.160 0.916 RESID 772 (V): -5.175 0.069 ----- -1.010 -0.132 -0.238 RESID 773 (C): -1.485 -0.055 ----- 1.079 1.484 0.144 RESID 774 (A): -4.440 0.003 ----- 0.761 2.770 0.528 RESID 775 (H): ----- -0.318 ----- 1.723 -0.776 ----- RESID 776 (S): -4.312 0.260 ----- 0.005 ----- -0.021 RESID 777 (K): ----- -0.043 ----- 1.202 0.153 ----- RESID 778 (K): 0.700 -0.104 ----- 0.985 2.039 -0.031 RESID 779 (Q): -0.248 -0.060 ----- -0.386 0.656 -0.415 RESID 780 (G): -0.364 ----- ----- 1.041 ----- -0.027 RESID 781 (K): -1.781 -0.328 ----- 0.760 -0.053 -0.014 RESID 782 (Q): -1.384 -0.038 ----- 0.478 -0.017 -0.573 RESID 783 (E): -1.294 0.199 ----- -0.310 -0.262 0.310 RESID 784 (A): 1.853 0.060 ----- -0.207 -0.918 0.329 RESID 785 (A): 1.417 0.032 ----- -0.016 0.023 0.299 RESID 786 (D): 0.544 -0.113 ----- 0.234 1.590 -0.026 RESID 787 (A): -3.163 -0.151 ----- 0.212 -0.149 -0.114 RESID 788 (A): -3.527 -0.417 ----- -0.115 0.586 -0.392 RESID 789 (L): -1.209 -0.018 ----- 0.226 0.775 0.103 RESID 790 (R): -2.614 -0.068 ----- 1.357 -0.116 0.583 RESID 791 (V): 0.420 0.210 ----- 0.402 0.680 -0.455 RESID 792 (L): 0.554 0.193 ----- -0.280 1.248 -0.127 RESID 793 (I): -0.120 0.101 ----- -0.309 1.364 0.099 RESID 794 (G): 0.058 ----- ----- -0.397 ----- -0.419 RESID 795 (E): -2.735 0.372 ----- -1.677 0.563 -0.371 RESID 796 (N): 2.474 0.144 ----- 0.046 1.109 0.120 RESID 797 (E): -0.116 0.155 ----- -1.012 0.425 0.548 RESID 798 (K): 3.953 ----- ----- ----- ----- 0.138 RESID 799 (A): 1.849 -0.005 ----- 1.159 -0.512 0.603 RESID 800 (E): -0.897 -0.086 ----- 1.368 0.845 -0.233 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 78 Average Difference: 0.889 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 95 Average Difference: -0.010 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 86 Average Difference: -0.363 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 76 Average Difference: -0.474 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 78 Average Difference: -0.041 +/- 0.480 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 122.773 -2.124 RESID 713 (V): HA 4.120 4.120 3.936 0.184 RESID 713 (V): CA 63.009 63.009 62.536 0.473 RESID 713 (V): CB 32.747 32.747 33.213 -0.466 RESID 713 (V): H 8.051 8.051 8.313 -0.262 RESID 715 (K): HA 4.481 4.481 4.660 -0.179 RESID 715 (K): CA 56.754 56.754 55.220 1.534 RESID 715 (K): CB 33.015 33.015 31.553 1.462 RESID 716 (I): N 121.593 121.593 121.999 -0.406 RESID 716 (I): HA 4.099 4.099 4.396 -0.297 RESID 716 (I): CA 62.829 62.829 61.556 1.273 RESID 716 (I): CB 38.166 38.166 40.184 -2.018 RESID 716 (I): H 8.406 8.406 8.038 0.368 RESID 717 (G): N 108.628 108.628 109.713 -1.085 RESID 717 (G): CA 46.674 46.674 47.742 -1.068 RESID 717 (G): H 8.476 8.476 8.896 -0.420 RESID 718 (E): N 119.944 119.944 121.798 -1.854 RESID 718 (E): HA 4.277 4.277 4.072 0.205 RESID 718 (E): CA 58.187 58.187 59.404 -1.217 RESID 718 (E): CB 30.037 30.037 29.029 1.008 RESID 718 (E): H 8.055 8.055 8.742 -0.687 RESID 719 (L): N 118.538 118.538 119.388 -0.850 RESID 719 (L): HA 4.378 4.378 4.355 0.023 RESID 719 (L): CA 57.342 57.342 56.996 0.346 RESID 719 (L): CB 42.040 42.040 40.970 1.070 RESID 719 (L): H 8.098 8.098 7.574 0.524 RESID 720 (V): N 117.613 117.613 119.149 -1.536 RESID 720 (V): HA 3.704 3.704 3.555 0.149 RESID 720 (V): CA 65.619 65.619 66.702 -1.083 RESID 720 (V): CB 31.924 31.924 31.376 0.548 RESID 720 (V): H 7.838 7.838 7.883 -0.045 RESID 721 (R): N 118.905 118.905 118.874 0.031 RESID 721 (R): HA 4.179 4.179 3.982 0.197 RESID 721 (R): CA 58.420 58.420 59.090 -0.670 RESID 721 (R): CB 29.587 29.587 29.363 0.225 RESID 721 (R): H 7.614 7.614 7.832 -0.218 RESID 722 (Y): N 117.574 117.574 118.383 -0.809 RESID 722 (Y): HA 4.349 4.349 4.436 -0.087 RESID 722 (Y): CA 60.065 60.065 60.649 -0.584 RESID 722 (Y): CB 38.831 38.831 38.345 0.486 RESID 722 (Y): H 7.885 7.885 7.236 0.649 RESID 723 (L): N 120.520 120.520 116.983 3.537 RESID 723 (L): HA 3.995 3.995 4.040 -0.045 RESID 723 (L): CA 57.555 57.555 56.917 0.638 RESID 723 (L): CB 42.038 42.038 41.860 0.178 RESID 723 (L): H 7.794 7.794 7.659 0.135 RESID 724 (N): N 115.161 115.161 115.398 -0.237 RESID 724 (N): HA 4.612 4.612 4.659 -0.047 RESID 724 (N): CA 55.237 55.237 55.495 -0.258 RESID 724 (N): CB 39.277 39.277 39.636 -0.360 RESID 724 (N): H 8.892 8.892 7.628 1.264 RESID 725 (T): N 110.273 110.273 115.249 -4.976 RESID 725 (T): HA 4.527 4.527 4.364 0.163 RESID 725 (T): CA 62.903 62.903 64.675 -1.772 RESID 725 (T): CB 70.619 70.619 69.745 0.874 RESID 725 (T): H 7.874 7.874 8.081 -0.207 RESID 726 (N): N 117.048 117.048 118.261 -1.213 RESID 726 (N): HA 5.139 5.139 5.108 0.031 RESID 726 (N): CA 51.838 51.838 50.620 1.218 RESID 726 (N): CB 37.907 37.907 39.675 -1.768 RESID 726 (N): H 8.613 8.613 8.075 0.538 RESID 727 (P): HA 4.064 4.064 4.388 -0.324 RESID 727 (P): CA 65.509 65.509 65.364 0.145 RESID 727 (P): CB 31.445 31.445 32.416 -0.971 RESID 728 (V): N 118.643 118.643 119.039 -0.396 RESID 728 (V): HA 3.400 3.400 3.667 -0.267 RESID 728 (V): CA 67.566 67.566 66.703 0.864 RESID 728 (V): CB 31.426 31.426 30.872 0.554 RESID 728 (V): H 8.182 8.182 7.533 0.649 RESID 729 (G): N 105.307 105.307 107.035 -1.728 RESID 729 (G): CA 47.650 47.650 46.644 1.006 RESID 729 (G): H 7.297 7.297 8.305 -1.008 RESID 730 (G): N 109.038 109.038 109.373 -0.335 RESID 730 (G): CA 46.692 46.692 46.130 0.562 RESID 730 (G): H 8.080 8.080 7.171 0.909 RESID 731 (L): N 123.822 123.822 123.423 0.399 RESID 731 (L): HA 4.036 4.036 4.026 0.010 RESID 731 (L): CA 57.596 57.596 57.346 0.250 RESID 731 (L): CB 42.215 42.215 41.482 0.733 RESID 731 (L): H 8.287 8.287 8.020 0.267 RESID 732 (L): N 118.759 118.759 117.792 0.967 RESID 732 (L): HA 4.086 4.086 3.892 0.194 RESID 732 (L): CA 58.508 58.508 58.211 0.297 RESID 732 (L): CB 40.983 40.983 41.727 -0.744 RESID 732 (L): H 8.412 8.412 7.965 0.447 RESID 733 (E): N 121.155 121.155 118.955 2.200 RESID 733 (E): HA 4.273 4.273 4.011 0.262 RESID 733 (E): CA 59.073 59.073 58.658 0.415 RESID 733 (E): CB 28.980 28.980 29.279 -0.299 RESID 733 (E): H 8.003 8.003 8.044 -0.041 RESID 734 (Y): N 122.518 122.518 122.572 -0.054 RESID 734 (Y): HA 4.181 4.181 3.969 0.212 RESID 734 (Y): CA 61.959 61.959 61.571 0.388 RESID 734 (Y): CB 37.844 37.844 38.293 -0.449 RESID 734 (Y): H 8.419 8.419 8.463 -0.044 RESID 735 (A): N 122.353 122.353 121.063 1.290 RESID 735 (A): HA 3.812 3.812 3.766 0.046 RESID 735 (A): CA 56.172 56.172 54.918 1.254 RESID 735 (A): CB 18.833 18.833 18.513 0.320 RESID 735 (A): H 8.777 8.777 7.662 1.115 RESID 736 (R): N 118.852 118.852 117.848 1.004 RESID 736 (R): HA 4.173 4.173 4.051 0.122 RESID 736 (R): CA 59.523 59.523 58.566 0.957 RESID 736 (R): CB 30.156 30.156 29.713 0.443 RESID 736 (R): H 8.570 8.570 7.782 0.788 RESID 737 (S): N 115.125 115.125 113.548 1.577 RESID 737 (S): HA 4.149 4.149 4.378 -0.229 RESID 737 (S): CA 61.300 61.300 60.386 0.914 RESID 737 (S): CB 63.166 63.166 63.555 -0.389 RESID 737 (S): H 8.257 8.257 8.087 0.170 RESID 738 (H): N 117.591 117.591 116.132 1.459 RESID 738 (H): HA 4.340 4.340 4.551 -0.211 RESID 738 (H): CA 57.008 57.008 55.755 1.254 RESID 738 (H): CB 30.530 30.530 31.084 -0.554 RESID 738 (H): H 7.300 7.300 7.547 -0.247 RESID 739 (G): N 107.604 107.604 107.551 0.053 RESID 739 (G): CA 46.131 46.131 44.918 1.213 RESID 739 (G): H 7.638 7.638 8.195 -0.557 RESID 740 (F): N 118.114 118.114 120.002 -1.888 RESID 740 (F): HA 5.187 5.187 4.626 0.561 RESID 740 (F): CA 54.403 54.403 56.258 -1.855 RESID 740 (F): CB 42.982 42.982 40.388 2.594 RESID 740 (F): H 8.138 8.138 7.900 0.238 RESID 741 (A): N 122.577 122.577 120.193 2.384 RESID 741 (A): HA 4.655 4.655 4.624 0.031 RESID 741 (A): CA 51.271 51.271 50.825 0.446 RESID 741 (A): CB 19.976 19.976 21.572 -1.596 RESID 741 (A): H 8.550 8.550 8.604 -0.054 RESID 742 (A): N 124.016 124.016 125.920 -1.904 RESID 742 (A): HA 4.906 4.906 4.675 0.231 RESID 742 (A): CA 51.029 51.029 51.035 -0.006 RESID 742 (A): CB 20.360 20.360 19.689 0.671 RESID 742 (A): H 8.511 8.511 8.447 0.064 RESID 743 (E): N 120.968 120.968 123.380 -2.412 RESID 743 (E): HA 4.550 4.550 4.612 -0.062 RESID 743 (E): CA 54.766 54.766 54.716 0.050 RESID 743 (E): CB 33.989 33.989 33.403 0.586 RESID 743 (E): H 8.628 8.628 8.049 0.579 RESID 744 (F): N 120.078 120.078 121.266 -1.188 RESID 744 (F): HA 4.815 4.815 5.118 -0.303 RESID 744 (F): CA 57.171 57.171 57.207 -0.036 RESID 744 (F): CB 40.375 40.375 40.360 0.015 RESID 744 (F): H 8.792 8.792 8.735 0.057 RESID 745 (K): N 124.937 124.937 123.977 0.960 RESID 745 (K): HA 4.593 4.593 4.778 -0.185 RESID 745 (K): CA 55.070 55.070 54.305 0.765 RESID 745 (K): CB 33.545 33.545 35.707 -2.162 RESID 745 (K): H 9.180 9.180 8.341 0.839 RESID 746 (L): N 129.002 129.002 124.300 4.702 RESID 746 (L): HA 3.924 3.924 3.839 0.085 RESID 746 (L): CA 54.698 54.698 54.676 0.022 RESID 746 (L): CB 40.579 40.579 42.124 -1.545 RESID 746 (L): H 8.687 8.687 8.400 0.287 RESID 747 (V): N 131.114 131.114 127.250 3.864 RESID 747 (V): HA 3.745 3.745 4.109 -0.364 RESID 747 (V): CA 64.134 64.134 63.508 0.626 RESID 747 (V): CB 32.971 32.971 32.663 0.308 RESID 747 (V): H 9.033 9.033 9.196 -0.163 RESID 748 (D): N 113.346 113.346 118.071 -4.725 RESID 748 (D): HA 4.784 4.784 4.904 -0.120 RESID 748 (D): CA 54.334 54.334 53.719 0.615 RESID 748 (D): CB 46.191 46.191 44.361 1.830 RESID 748 (D): H 7.426 7.426 7.758 -0.332 RESID 749 (Q): N 120.867 120.867 123.330 -2.463 RESID 749 (Q): HA 5.070 5.070 4.958 0.112 RESID 749 (Q): CA 54.603 54.603 54.930 -0.327 RESID 749 (Q): CB 31.923 31.923 30.589 1.334 RESID 749 (Q): H 7.647 7.647 8.519 -0.872 RESID 750 (S): N 119.661 119.661 122.974 -3.313 RESID 750 (S): HA 4.791 4.791 4.773 0.018 RESID 750 (S): CA 57.575 57.575 58.326 -0.751 RESID 750 (S): CB 65.910 65.910 65.344 0.566 RESID 750 (S): H 8.891 8.891 8.270 0.621 RESID 751 (G): N 106.531 106.531 110.778 -4.247 RESID 751 (G): CA 44.214 44.214 44.739 -0.525 RESID 751 (G): H 8.183 8.183 8.092 0.091 RESID 752 (P): HA 4.848 4.848 4.814 0.034 RESID 752 (P): CA 61.538 61.538 61.082 0.456 RESID 752 (P): CB 30.898 30.898 31.203 -0.305 RESID 753 (P): HA 4.226 4.226 4.348 -0.122 RESID 753 (P): CA 65.345 65.345 64.255 1.090 RESID 753 (P): CB 31.907 31.907 31.636 0.271 RESID 754 (H): N 109.780 109.780 115.458 -5.678 RESID 754 (H): HA 4.758 4.758 4.622 0.136 RESID 754 (H): CA 56.229 56.229 56.837 -0.608 RESID 754 (H): CB 30.494 30.494 29.898 0.596 RESID 754 (H): H 7.707 7.707 8.169 -0.462 RESID 755 (E): N 122.843 122.843 120.513 2.330 RESID 755 (E): HA 4.612 4.612 4.593 0.019 RESID 755 (E): CA 54.649 54.649 53.081 1.568 RESID 755 (E): CB 30.813 30.813 30.965 -0.152 RESID 755 (E): H 7.404 7.404 7.691 -0.287 RESID 756 (P): HA 4.617 4.617 4.259 0.358 RESID 756 (P): CA 63.116 63.116 62.588 0.528 RESID 756 (P): CB 33.251 33.251 31.386 1.865 RESID 757 (K): N 119.032 119.032 125.239 -6.207 RESID 757 (K): HA 4.604 4.604 4.414 0.190 RESID 757 (K): CA 55.644 55.644 55.753 -0.109 RESID 757 (K): CB 35.196 35.196 33.054 2.142 RESID 757 (K): H 8.195 8.195 7.860 0.335 RESID 758 (F): N 120.288 120.288 125.557 -5.269 RESID 758 (F): HA 5.040 5.040 4.911 0.129 RESID 758 (F): CA 56.816 56.816 56.804 0.012 RESID 758 (F): CB 43.300 43.300 40.590 2.710 RESID 758 (F): H 8.844 8.844 9.230 -0.386 RESID 759 (V): N 121.385 121.385 124.581 -3.196 RESID 759 (V): HA 5.392 5.392 4.664 0.728 RESID 759 (V): CA 60.650 60.650 62.150 -1.500 RESID 759 (V): CB 33.238 33.238 31.711 1.527 RESID 759 (V): H 8.609 8.609 9.262 -0.653 RESID 760 (Y): N 126.374 126.374 128.694 -2.320 RESID 760 (Y): HA 5.797 5.797 5.328 0.469 RESID 760 (Y): CA 56.920 56.920 57.174 -0.254 RESID 760 (Y): CB 46.853 46.853 41.687 5.166 RESID 760 (Y): H 8.903 8.903 9.053 -0.150 RESID 761 (Q): N 115.228 115.228 122.318 -7.090 RESID 761 (Q): HA 4.824 4.824 5.706 -0.882 RESID 761 (Q): CA 55.526 55.526 53.589 1.938 RESID 761 (Q): CB 33.318 33.318 33.941 -0.623 RESID 761 (Q): H 9.016 9.016 8.660 0.356 RESID 762 (A): N 128.023 128.023 129.321 -1.298 RESID 762 (A): HA 5.181 5.181 4.767 0.414 RESID 762 (A): CA 50.875 50.875 50.468 0.407 RESID 762 (A): CB 20.151 20.151 19.691 0.460 RESID 762 (A): H 9.500 9.500 8.498 1.002 RESID 763 (K): N 122.022 122.022 127.251 -5.229 RESID 763 (K): HA 4.864 4.864 4.412 0.452 RESID 763 (K): CA 55.145 55.145 54.892 0.253 RESID 763 (K): CB 36.456 36.456 32.963 3.493 RESID 763 (K): H 8.347 8.347 8.460 -0.113 RESID 764 (V): N 123.980 123.980 128.094 -4.114 RESID 764 (V): HA 4.627 4.627 4.990 -0.363 RESID 764 (V): CA 60.966 60.966 60.447 0.519 RESID 764 (V): CB 34.820 34.820 29.986 4.833 RESID 764 (V): H 8.703 8.703 8.460 0.243 RESID 765 (G): N 119.292 119.292 118.216 1.076 RESID 765 (G): CA 46.623 46.623 46.578 0.045 RESID 765 (G): H 9.151 9.151 8.977 0.174 RESID 766 (G): CA 45.190 45.190 44.391 0.799 RESID 767 (R): N 119.571 119.571 121.129 -1.558 RESID 767 (R): HA 4.393 4.393 4.776 -0.383 RESID 767 (R): CA 55.349 55.349 54.710 0.639 RESID 767 (R): CB 32.319 32.319 32.498 -0.179 RESID 767 (R): H 7.595 7.595 7.636 -0.041 RESID 768 (W): N 122.976 122.976 124.800 -1.824 RESID 768 (W): HA 4.570 4.570 5.126 -0.556 RESID 768 (W): CA 56.466 56.466 56.072 0.394 RESID 768 (W): CB 30.218 30.218 29.831 0.387 RESID 768 (W): H 8.056 8.056 8.923 -0.867 RESID 769 (F): N 116.997 116.997 122.618 -5.621 RESID 769 (F): HA 4.750 4.750 4.825 -0.075 RESID 769 (F): CA 57.729 57.729 55.525 2.204 RESID 769 (F): CB 39.297 39.297 40.118 -0.821 RESID 769 (F): H 7.532 7.532 8.654 -1.122 RESID 770 (P): HA 4.724 4.724 4.744 -0.020 RESID 770 (P): CA 64.299 64.299 61.679 2.620 RESID 770 (P): CB 33.775 33.775 33.660 0.116 RESID 771 (A): N 125.979 125.979 121.221 4.758 RESID 771 (A): HA 5.234 5.234 5.074 0.160 RESID 771 (A): CA 50.642 50.642 50.674 -0.032 RESID 771 (A): CB 19.655 19.655 19.643 0.012 RESID 771 (A): H 9.069 9.069 8.290 0.779 RESID 772 (V): N 113.901 113.901 118.079 -4.178 RESID 772 (V): HA 4.811 4.811 4.636 0.175 RESID 772 (V): CA 59.149 59.149 59.445 -0.296 RESID 772 (V): CB 35.246 35.246 34.919 0.327 RESID 772 (V): H 9.024 9.024 9.143 -0.119 RESID 773 (C): N 119.222 119.222 118.386 0.836 RESID 773 (C): HA 5.607 5.607 5.660 -0.053 RESID 773 (C): CA 56.758 56.758 56.063 0.695 RESID 773 (C): CB 29.841 29.841 29.017 0.824 RESID 773 (C): H 8.597 8.597 8.317 0.280 RESID 774 (A): N 124.328 124.328 127.554 -3.226 RESID 774 (A): HA 4.803 4.803 4.634 0.169 RESID 774 (A): CA 51.231 51.231 50.345 0.886 RESID 774 (A): CB 24.125 24.125 22.288 1.837 RESID 774 (A): H 9.238 9.238 8.748 0.490 RESID 775 (H): HA 5.256 5.256 4.853 0.403 RESID 775 (H): CA 56.529 56.529 55.440 1.089 RESID 775 (H): CB 30.133 30.133 29.582 0.551 RESID 776 (S): N 110.366 110.366 113.268 -2.902 RESID 776 (S): HA 4.766 4.766 4.856 -0.090 RESID 776 (S): CA 57.029 57.029 56.685 0.344 RESID 776 (S): H 7.550 7.550 7.568 -0.018 RESID 777 (K): HA 3.587 3.587 3.465 0.122 RESID 777 (K): CA 60.436 60.436 60.116 0.320 RESID 777 (K): CB 32.204 32.204 32.192 0.012 RESID 778 (K): N 118.469 118.469 118.146 0.323 RESID 778 (K): HA 3.764 3.764 3.784 -0.020 RESID 778 (K): CA 59.911 59.911 59.769 0.142 RESID 778 (K): CB 33.685 33.685 32.088 1.597 RESID 778 (K): H 8.151 8.151 7.897 0.254 RESID 779 (Q): N 117.975 117.975 117.996 -0.021 RESID 779 (Q): HA 4.013 4.013 3.965 0.048 RESID 779 (Q): CA 57.909 57.909 58.650 -0.741 RESID 779 (Q): CB 28.560 28.560 28.322 0.238 RESID 779 (Q): H 7.773 7.773 8.076 -0.303 RESID 780 (G): N 108.214 108.214 108.102 0.112 RESID 780 (G): CA 48.011 48.011 46.993 1.018 RESID 780 (G): H 8.273 8.273 8.386 -0.113 RESID 781 (K): N 120.027 120.027 121.941 -1.914 RESID 781 (K): HA 3.089 3.089 3.632 -0.543 RESID 781 (K): CA 60.358 60.358 59.530 0.828 RESID 781 (K): CB 31.686 31.686 31.790 -0.104 RESID 781 (K): H 7.307 7.307 7.721 -0.414 RESID 782 (Q): N 117.131 117.131 118.805 -1.674 RESID 782 (Q): HA 3.768 3.768 3.815 -0.047 RESID 782 (Q): CA 59.795 59.795 59.389 0.406 RESID 782 (Q): CB 28.553 28.553 28.580 -0.027 RESID 782 (Q): H 7.227 7.227 8.032 -0.805 RESID 783 (E): N 117.958 117.958 119.252 -1.294 RESID 783 (E): HA 4.203 4.203 4.011 0.192 RESID 783 (E): CA 58.964 58.964 59.208 -0.244 RESID 783 (E): CB 28.959 28.959 29.215 -0.256 RESID 783 (E): H 8.896 8.896 8.689 0.207 RESID 784 (A): N 124.176 124.176 122.449 1.727 RESID 784 (A): HA 4.134 4.134 4.059 0.075 RESID 784 (A): CA 55.215 55.215 55.383 -0.168 RESID 784 (A): CB 17.597 17.597 18.503 -0.906 RESID 784 (A): H 8.532 8.532 8.122 0.410 RESID 785 (A): N 121.847 121.847 120.680 1.167 RESID 785 (A): HA 4.042 4.042 3.995 0.047 RESID 785 (A): CA 55.169 55.169 55.294 -0.125 RESID 785 (A): CB 18.393 18.393 18.256 0.137 RESID 785 (A): H 8.402 8.402 8.224 0.178 RESID 786 (D): N 120.625 120.625 119.862 0.763 RESID 786 (D): HA 4.152 4.152 4.251 -0.099 RESID 786 (D): CA 58.171 58.171 57.896 0.275 RESID 786 (D): CB 42.516 42.516 40.883 1.633 RESID 786 (D): H 8.524 8.524 8.289 0.235 RESID 787 (A): N 118.408 118.408 121.631 -3.223 RESID 787 (A): HA 3.976 3.976 4.120 -0.144 RESID 787 (A): CA 55.116 55.116 54.881 0.235 RESID 787 (A): CB 18.270 18.270 18.428 -0.158 RESID 787 (A): H 8.191 8.191 8.018 0.173 RESID 788 (A): N 118.510 118.510 121.903 -3.393 RESID 788 (A): HA 3.704 3.704 4.052 -0.348 RESID 788 (A): CA 54.893 54.893 54.995 -0.102 RESID 788 (A): CB 18.573 18.573 17.999 0.574 RESID 788 (A): H 7.533 7.533 8.024 -0.491 RESID 789 (L): N 117.413 117.413 118.454 -1.041 RESID 789 (L): HA 3.690 3.690 3.738 -0.048 RESID 789 (L): CA 58.180 58.180 57.971 0.209 RESID 789 (L): CB 42.104 42.104 41.348 0.756 RESID 789 (L): H 8.520 8.520 8.318 0.202 RESID 790 (R): N 116.360 116.360 118.256 -1.896 RESID 790 (R): HA 3.918 3.918 3.927 -0.009 RESID 790 (R): CA 60.803 60.803 59.672 1.131 RESID 790 (R): CB 29.761 29.761 30.010 -0.249 RESID 790 (R): H 8.293 8.293 7.577 0.716 RESID 791 (V): N 120.700 120.700 120.536 0.164 RESID 791 (V): HA 3.912 3.912 3.612 0.300 RESID 791 (V): CA 66.484 66.484 66.396 0.088 RESID 791 (V): CB 31.736 31.736 31.629 0.107 RESID 791 (V): H 7.455 7.455 7.744 -0.289 RESID 792 (L): N 120.706 120.706 119.843 0.863 RESID 792 (L): HA 4.032 4.032 3.891 0.141 RESID 792 (L): CA 57.867 57.867 58.023 -0.156 RESID 792 (L): CB 42.247 42.247 41.136 1.111 RESID 792 (L): H 8.007 8.007 7.857 0.150 RESID 793 (I): N 118.876 118.876 118.718 0.158 RESID 793 (I): HA 3.729 3.729 3.647 0.082 RESID 793 (I): CA 65.001 65.001 65.656 -0.655 RESID 793 (I): CB 38.955 38.955 37.536 1.419 RESID 793 (I): H 8.778 8.778 8.745 0.033 RESID 794 (G): N 107.008 107.008 106.592 0.416 RESID 794 (G): CA 46.633 46.633 47.001 -0.368 RESID 794 (G): H 7.810 7.810 8.273 -0.463 RESID 795 (E): N 119.866 119.866 122.167 -2.301 RESID 795 (E): HA 4.356 4.356 4.060 0.296 RESID 795 (E): CA 57.704 57.704 59.075 -1.371 RESID 795 (E): CB 30.080 30.080 29.431 0.649 RESID 795 (E): H 7.978 7.978 8.096 -0.118 RESID 796 (N): N 118.365 118.365 117.305 1.060 RESID 796 (N): HA 4.782 4.782 4.533 0.249 RESID 796 (N): CA 54.582 54.582 56.088 -1.506 RESID 796 (N): CB 40.045 40.045 39.062 0.982 RESID 796 (N): H 8.053 8.053 7.870 0.183 RESID 797 (E): N 120.368 120.368 119.567 0.801 RESID 797 (E): HA 4.336 4.336 4.149 0.187 RESID 797 (E): CA 57.624 57.624 58.316 -0.692 RESID 797 (E): CB 30.342 30.342 29.403 0.939 RESID 797 (E): H 8.225 8.225 8.190 0.035 RESID 798 (K): N 120.614 120.614 118.770 1.844 RESID 798 (K): H 8.088 8.088 7.766 0.322 RESID 799 (A): N 124.642 124.642 119.555 5.087 RESID 799 (A): HA 4.441 4.441 4.393 0.048 RESID 799 (A): CA 52.692 52.692 51.915 0.777 RESID 799 (A): CB 19.617 19.617 20.624 -1.007 RESID 799 (A): H 8.138 8.138 7.655 0.483 RESID 800 (E): N 120.408 120.408 118.803 1.605 RESID 800 (E): HA 4.395 4.395 3.913 0.482 RESID 800 (E): CA 56.810 56.810 57.042 -0.232 RESID 800 (E): CB 30.604 30.604 27.976 2.628 RESID 800 (E): H 8.337 8.337 8.211 0.126 N HA C CA CB H RESID 715 (K): ----- -0.179 ----- 1.534 1.462 ----- RESID 716 (I): -0.406 -0.297 ----- 1.273 -2.018 0.368 RESID 717 (G): -1.085 ----- ----- -1.068 ----- -0.420 RESID 718 (E): -1.854 0.205 ----- -1.217 1.008 -0.687 RESID 719 (L): -0.850 0.023 ----- 0.346 1.070 0.524 RESID 720 (V): -1.536 0.149 ----- -1.083 0.548 -0.045 RESID 721 (R): 0.031 0.197 ----- -0.670 0.225 -0.218 RESID 722 (Y): -0.809 -0.087 ----- -0.584 0.486 0.649 RESID 723 (L): 3.537 -0.045 ----- 0.638 0.178 0.135 RESID 724 (N): -0.237 -0.047 ----- -0.258 -0.360 1.264 RESID 725 (T): -4.976 0.163 ----- -1.772 0.874 -0.207 RESID 726 (N): -1.213 0.031 ----- 1.218 -1.768 0.538 RESID 727 (P): ----- -0.324 ----- 0.145 -0.971 ----- RESID 728 (V): -0.396 -0.267 ----- 0.864 0.554 0.649 RESID 729 (G): -1.728 ----- ----- 1.006 ----- -1.008 RESID 730 (G): -0.335 ----- ----- 0.562 ----- 0.909 RESID 731 (L): 0.399 0.010 ----- 0.250 0.733 0.267 RESID 732 (L): 0.967 0.194 ----- 0.297 -0.744 0.447 RESID 733 (E): 2.200 0.262 ----- 0.415 -0.299 -0.041 RESID 734 (Y): -0.054 0.212 ----- 0.388 -0.449 -0.044 RESID 735 (A): 1.290 0.046 ----- 1.254 0.320 1.115 RESID 736 (R): 1.004 0.122 ----- 0.957 0.443 0.788 RESID 737 (S): 1.577 -0.229 ----- 0.914 -0.389 0.170 RESID 738 (H): 1.459 -0.211 ----- 1.254 -0.554 -0.247 RESID 739 (G): 0.053 ----- ----- 1.213 ----- -0.557 RESID 740 (F): -1.888 0.561 ----- -1.855 2.594 0.238 RESID 741 (A): 2.384 0.031 ----- 0.446 -1.596 -0.054 RESID 742 (A): -1.904 0.231 ----- -0.006 0.671 0.064 RESID 743 (E): -2.412 -0.062 ----- 0.050 0.586 0.579 RESID 744 (F): -1.188 -0.303 ----- -0.036 0.015 0.057 RESID 745 (K): 0.960 -0.185 ----- 0.765 -2.162 0.839 RESID 746 (L): 4.702 0.085 ----- 0.022 -1.545 0.287 RESID 747 (V): 3.864 -0.364 ----- 0.626 0.308 -0.163 RESID 748 (D): -4.725 -0.120 ----- 0.615 1.830 -0.332 RESID 749 (Q): -2.463 0.112 ----- -0.327 1.334 -0.872 RESID 750 (S): -3.313 0.018 ----- -0.751 0.566 0.621 RESID 751 (G): -4.247 ----- ----- -0.525 ----- 0.091 RESID 752 (P): ----- 0.034 ----- 0.456 -0.305 ----- RESID 753 (P): ----- -0.122 ----- 1.090 0.271 ----- RESID 754 (H): -5.678 0.136 ----- -0.608 0.596 -0.462 RESID 755 (E): 2.330 0.019 ----- 1.568 -0.152 -0.287 RESID 756 (P): ----- 0.358 ----- 0.528 1.865 ----- RESID 757 (K): -6.207 0.190 ----- -0.109 2.142 0.335 RESID 758 (F): -5.269 0.129 ----- 0.012 2.710 -0.386 RESID 759 (V): -3.196 0.728 ----- -1.500 1.527 -0.653 RESID 760 (Y): -2.320 0.469 ----- -0.254 5.166 -0.150 RESID 761 (Q): -7.090 -0.882 ----- 1.938 -0.623 0.356 RESID 762 (A): -1.298 0.414 ----- 0.407 0.460 1.002 RESID 763 (K): -5.229 0.452 ----- 0.253 3.493 -0.113 RESID 764 (V): -4.114 -0.363 ----- 0.519 4.833 0.243 RESID 765 (G): 1.076 ----- ----- 0.045 ----- 0.174 RESID 766 (G): ----- ----- ----- 0.799 ----- ----- RESID 767 (R): -1.558 -0.383 ----- 0.639 -0.179 -0.041 RESID 768 (W): -1.824 -0.556 ----- 0.394 0.387 -0.867 RESID 769 (F): -5.621 -0.075 ----- 2.204 -0.821 -1.122 RESID 770 (P): ----- -0.020 ----- 2.620 0.116 ----- RESID 771 (A): 4.758 0.160 ----- -0.032 0.012 0.779 RESID 772 (V): -4.178 0.175 ----- -0.296 0.327 -0.119 RESID 773 (C): 0.836 -0.053 ----- 0.695 0.824 0.280 RESID 774 (A): -3.226 0.169 ----- 0.886 1.837 0.490 RESID 775 (H): ----- 0.403 ----- 1.089 0.551 ----- RESID 776 (S): -2.902 -0.090 ----- 0.344 ----- -0.018 RESID 777 (K): ----- 0.122 ----- 0.320 0.012 ----- RESID 778 (K): 0.323 -0.020 ----- 0.142 1.597 0.254 RESID 779 (Q): -0.021 0.048 ----- -0.741 0.238 -0.303 RESID 780 (G): 0.112 ----- ----- 1.018 ----- -0.113 RESID 781 (K): -1.914 -0.543 ----- 0.828 -0.104 -0.414 RESID 782 (Q): -1.674 -0.047 ----- 0.406 -0.027 -0.805 RESID 783 (E): -1.294 0.192 ----- -0.244 -0.256 0.207 RESID 784 (A): 1.727 0.075 ----- -0.168 -0.906 0.410 RESID 785 (A): 1.167 0.047 ----- -0.125 0.137 0.178 RESID 786 (D): 0.763 -0.099 ----- 0.275 1.633 0.235 RESID 787 (A): -3.223 -0.144 ----- 0.235 -0.158 0.173 RESID 788 (A): -3.393 -0.348 ----- -0.102 0.574 -0.491 RESID 789 (L): -1.041 -0.048 ----- 0.209 0.756 0.202 RESID 790 (R): -1.896 -0.009 ----- 1.131 -0.249 0.716 RESID 791 (V): 0.164 0.300 ----- 0.088 0.107 -0.289 RESID 792 (L): 0.863 0.141 ----- -0.156 1.111 0.150 RESID 793 (I): 0.158 0.082 ----- -0.655 1.419 0.033 RESID 794 (G): 0.416 ----- ----- -0.368 ----- -0.463 RESID 795 (E): -2.301 0.296 ----- -1.371 0.649 -0.118 RESID 796 (N): 1.060 0.249 ----- -1.506 0.982 0.183 RESID 797 (E): 0.801 0.187 ----- -0.692 0.939 0.035 RESID 798 (K): 1.844 ----- ----- ----- ----- 0.322 RESID 799 (A): 5.087 0.048 ----- 0.777 -1.007 0.483 RESID 800 (E): 1.605 0.482 ----- -0.232 2.628 0.126 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 78 Average Difference: 0.855 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 95 Average Difference: -0.024 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 86 Average Difference: -0.234 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 76 Average Difference: -0.495 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 78 Average Difference: -0.072 +/- 0.490 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 121.685 -1.036 RESID 713 (V): HA 4.120 4.120 4.114 0.006 RESID 713 (V): CA 63.009 63.009 60.856 2.153 RESID 713 (V): CB 32.747 32.747 33.303 -0.555 RESID 713 (V): H 8.051 8.051 7.872 0.179 RESID 715 (K): HA 4.481 4.481 4.480 0.001 RESID 715 (K): CA 56.754 56.754 55.112 1.642 RESID 715 (K): CB 33.015 33.015 31.683 1.332 RESID 716 (I): N 121.593 121.593 122.996 -1.403 RESID 716 (I): HA 4.099 4.099 4.170 -0.070 RESID 716 (I): CA 62.829 62.829 61.637 1.192 RESID 716 (I): CB 38.166 38.166 38.098 0.068 RESID 716 (I): H 8.406 8.406 7.738 0.668 RESID 717 (G): N 108.628 108.628 108.397 0.231 RESID 717 (G): CA 46.674 46.674 47.185 -0.511 RESID 717 (G): H 8.476 8.476 8.784 -0.308 RESID 718 (E): N 119.944 119.944 121.228 -1.284 RESID 718 (E): HA 4.277 4.277 4.148 0.129 RESID 718 (E): CA 58.187 58.187 59.314 -1.127 RESID 718 (E): CB 30.037 30.037 29.131 0.906 RESID 718 (E): H 8.055 8.055 7.891 0.164 RESID 719 (L): N 118.538 118.538 119.144 -0.606 RESID 719 (L): HA 4.378 4.378 4.364 0.014 RESID 719 (L): CA 57.342 57.342 56.587 0.755 RESID 719 (L): CB 42.040 42.040 40.660 1.380 RESID 719 (L): H 8.098 8.098 7.764 0.334 RESID 720 (V): N 117.613 117.613 118.391 -0.778 RESID 720 (V): HA 3.704 3.704 3.669 0.035 RESID 720 (V): CA 65.619 65.619 66.988 -1.369 RESID 720 (V): CB 31.924 31.924 31.226 0.698 RESID 720 (V): H 7.838 7.838 7.744 0.094 RESID 721 (R): N 118.905 118.905 119.862 -0.957 RESID 721 (R): HA 4.179 4.179 3.985 0.194 RESID 721 (R): CA 58.420 58.420 59.148 -0.728 RESID 721 (R): CB 29.587 29.587 29.321 0.266 RESID 721 (R): H 7.614 7.614 7.566 0.048 RESID 722 (Y): N 117.574 117.574 118.244 -0.670 RESID 722 (Y): HA 4.349 4.349 4.398 -0.049 RESID 722 (Y): CA 60.065 60.065 60.949 -0.884 RESID 722 (Y): CB 38.831 38.831 38.462 0.369 RESID 722 (Y): H 7.885 7.885 7.400 0.485 RESID 723 (L): N 120.520 120.520 117.985 2.535 RESID 723 (L): HA 3.995 3.995 4.042 -0.047 RESID 723 (L): CA 57.555 57.555 56.934 0.622 RESID 723 (L): CB 42.038 42.038 41.987 0.051 RESID 723 (L): H 7.794 7.794 7.714 0.080 RESID 724 (N): N 115.161 115.161 115.016 0.145 RESID 724 (N): HA 4.612 4.612 4.621 -0.009 RESID 724 (N): CA 55.237 55.237 55.396 -0.159 RESID 724 (N): CB 39.277 39.277 39.356 -0.079 RESID 724 (N): H 8.892 8.892 7.735 1.157 RESID 725 (T): N 110.273 110.273 115.247 -4.974 RESID 725 (T): HA 4.527 4.527 4.281 0.246 RESID 725 (T): CA 62.903 62.903 64.617 -1.714 RESID 725 (T): CB 70.619 70.619 69.502 1.117 RESID 725 (T): H 7.874 7.874 7.963 -0.089 RESID 726 (N): N 117.048 117.048 118.211 -1.163 RESID 726 (N): HA 5.139 5.139 5.119 0.020 RESID 726 (N): CA 51.838 51.838 50.826 1.012 RESID 726 (N): CB 37.907 37.907 40.214 -2.307 RESID 726 (N): H 8.613 8.613 7.973 0.640 RESID 727 (P): HA 4.064 4.064 4.350 -0.286 RESID 727 (P): CA 65.509 65.509 65.242 0.267 RESID 727 (P): CB 31.445 31.445 32.491 -1.046 RESID 728 (V): N 118.643 118.643 118.123 0.520 RESID 728 (V): HA 3.400 3.400 3.633 -0.233 RESID 728 (V): CA 67.566 67.566 66.210 1.356 RESID 728 (V): CB 31.426 31.426 31.004 0.422 RESID 728 (V): H 8.182 8.182 7.515 0.667 RESID 729 (G): N 105.307 105.307 106.676 -1.369 RESID 729 (G): CA 47.650 47.650 46.858 0.792 RESID 729 (G): H 7.297 7.297 7.916 -0.619 RESID 730 (G): N 109.038 109.038 109.760 -0.722 RESID 730 (G): CA 46.692 46.692 45.880 0.812 RESID 730 (G): H 8.080 8.080 7.445 0.635 RESID 731 (L): N 123.822 123.822 123.673 0.149 RESID 731 (L): HA 4.036 4.036 4.030 0.006 RESID 731 (L): CA 57.596 57.596 57.381 0.215 RESID 731 (L): CB 42.215 42.215 41.518 0.697 RESID 731 (L): H 8.287 8.287 8.173 0.114 RESID 732 (L): N 118.759 118.759 119.008 -0.249 RESID 732 (L): HA 4.086 4.086 3.877 0.209 RESID 732 (L): CA 58.508 58.508 58.384 0.124 RESID 732 (L): CB 40.983 40.983 41.386 -0.403 RESID 732 (L): H 8.412 8.412 8.134 0.278 RESID 733 (E): N 121.155 121.155 119.735 1.420 RESID 733 (E): HA 4.273 4.273 3.976 0.297 RESID 733 (E): CA 59.073 59.073 59.132 -0.059 RESID 733 (E): CB 28.980 28.980 29.081 -0.101 RESID 733 (E): H 8.003 8.003 7.943 0.060 RESID 734 (Y): N 122.518 122.518 121.411 1.107 RESID 734 (Y): HA 4.181 4.181 3.994 0.187 RESID 734 (Y): CA 61.959 61.959 61.512 0.447 RESID 734 (Y): CB 37.844 37.844 38.256 -0.412 RESID 734 (Y): H 8.419 8.419 8.333 0.086 RESID 735 (A): N 122.353 122.353 121.514 0.839 RESID 735 (A): HA 3.812 3.812 3.866 -0.054 RESID 735 (A): CA 56.172 56.172 55.127 1.045 RESID 735 (A): CB 18.833 18.833 18.649 0.184 RESID 735 (A): H 8.777 8.777 8.201 0.576 RESID 736 (R): N 118.852 118.852 117.749 1.103 RESID 736 (R): HA 4.173 4.173 4.061 0.112 RESID 736 (R): CA 59.523 59.523 58.725 0.798 RESID 736 (R): CB 30.156 30.156 29.819 0.337 RESID 736 (R): H 8.570 8.570 8.512 0.058 RESID 737 (S): N 115.125 115.125 113.259 1.866 RESID 737 (S): HA 4.149 4.149 4.387 -0.238 RESID 737 (S): CA 61.300 61.300 59.951 1.349 RESID 737 (S): CB 63.166 63.166 63.343 -0.177 RESID 737 (S): H 8.257 8.257 8.015 0.242 RESID 738 (H): N 117.591 117.591 116.527 1.064 RESID 738 (H): HA 4.340 4.340 4.563 -0.223 RESID 738 (H): CA 57.008 57.008 56.089 0.919 RESID 738 (H): CB 30.530 30.530 30.757 -0.227 RESID 738 (H): H 7.300 7.300 7.737 -0.437 RESID 739 (G): N 107.604 107.604 107.710 -0.106 RESID 739 (G): CA 46.131 46.131 44.969 1.162 RESID 739 (G): H 7.638 7.638 7.931 -0.293 RESID 740 (F): N 118.114 118.114 120.602 -2.488 RESID 740 (F): HA 5.187 5.187 4.449 0.738 RESID 740 (F): CA 54.403 54.403 56.655 -2.252 RESID 740 (F): CB 42.982 42.982 39.916 3.066 RESID 740 (F): H 8.138 8.138 7.680 0.458 RESID 741 (A): N 122.577 122.577 121.031 1.546 RESID 741 (A): HA 4.655 4.655 4.593 0.062 RESID 741 (A): CA 51.271 51.271 50.704 0.567 RESID 741 (A): CB 19.976 19.976 20.181 -0.205 RESID 741 (A): H 8.550 8.550 8.694 -0.144 RESID 742 (A): N 124.016 124.016 128.417 -4.401 RESID 742 (A): HA 4.906 4.906 4.851 0.055 RESID 742 (A): CA 51.029 51.029 51.303 -0.274 RESID 742 (A): CB 20.360 20.360 19.616 0.744 RESID 742 (A): H 8.511 8.511 8.655 -0.144 RESID 743 (E): N 120.968 120.968 122.524 -1.556 RESID 743 (E): HA 4.550 4.550 4.637 -0.087 RESID 743 (E): CA 54.766 54.766 55.081 -0.315 RESID 743 (E): CB 33.989 33.989 33.889 0.100 RESID 743 (E): H 8.628 8.628 8.231 0.397 RESID 744 (F): N 120.078 120.078 121.837 -1.759 RESID 744 (F): HA 4.815 4.815 4.983 -0.168 RESID 744 (F): CA 57.171 57.171 57.252 -0.081 RESID 744 (F): CB 40.375 40.375 39.917 0.458 RESID 744 (F): H 8.792 8.792 8.847 -0.055 RESID 745 (K): N 124.937 124.937 123.897 1.040 RESID 745 (K): HA 4.593 4.593 4.853 -0.260 RESID 745 (K): CA 55.070 55.070 54.362 0.708 RESID 745 (K): CB 33.545 33.545 35.955 -2.410 RESID 745 (K): H 9.180 9.180 8.245 0.935 RESID 746 (L): N 129.002 129.002 126.016 2.986 RESID 746 (L): HA 3.924 3.924 3.722 0.202 RESID 746 (L): CA 54.698 54.698 55.003 -0.305 RESID 746 (L): CB 40.579 40.579 41.694 -1.115 RESID 746 (L): H 8.687 8.687 8.593 0.094 RESID 747 (V): N 131.114 131.114 127.779 3.335 RESID 747 (V): HA 3.745 3.745 3.867 -0.122 RESID 747 (V): CA 64.134 64.134 64.035 0.099 RESID 747 (V): CB 32.971 32.971 32.461 0.510 RESID 747 (V): H 9.033 9.033 8.671 0.362 RESID 748 (D): N 113.346 113.346 117.132 -3.786 RESID 748 (D): HA 4.784 4.784 4.867 -0.083 RESID 748 (D): CA 54.334 54.334 53.486 0.848 RESID 748 (D): CB 46.191 46.191 44.152 2.039 RESID 748 (D): H 7.426 7.426 7.555 -0.129 RESID 749 (Q): N 120.867 120.867 121.056 -0.189 RESID 749 (Q): HA 5.070 5.070 4.830 0.240 RESID 749 (Q): CA 54.603 54.603 55.084 -0.481 RESID 749 (Q): CB 31.923 31.923 31.548 0.375 RESID 749 (Q): H 7.647 7.647 8.429 -0.782 RESID 750 (S): N 119.661 119.661 122.413 -2.752 RESID 750 (S): HA 4.791 4.791 4.621 0.170 RESID 750 (S): CA 57.575 57.575 57.391 0.184 RESID 750 (S): CB 65.910 65.910 62.481 3.429 RESID 750 (S): H 8.891 8.891 8.281 0.610 RESID 751 (G): N 106.531 106.531 110.840 -4.309 RESID 751 (G): CA 44.214 44.214 43.525 0.689 RESID 751 (G): H 8.183 8.183 7.368 0.815 RESID 752 (P): HA 4.848 4.848 4.597 0.251 RESID 752 (P): CA 61.538 61.538 61.350 0.188 RESID 752 (P): CB 30.898 30.898 30.645 0.253 RESID 753 (P): HA 4.226 4.226 4.215 0.011 RESID 753 (P): CA 65.345 65.345 65.013 0.332 RESID 753 (P): CB 31.907 31.907 31.443 0.464 RESID 754 (H): N 109.780 109.780 112.651 -2.871 RESID 754 (H): HA 4.758 4.758 4.812 -0.054 RESID 754 (H): CA 56.229 56.229 55.980 0.249 RESID 754 (H): CB 30.494 30.494 30.027 0.467 RESID 754 (H): H 7.707 7.707 8.355 -0.648 RESID 755 (E): N 122.843 122.843 120.758 2.085 RESID 755 (E): HA 4.612 4.612 4.772 -0.160 RESID 755 (E): CA 54.649 54.649 53.472 1.177 RESID 755 (E): CB 30.813 30.813 31.764 -0.951 RESID 755 (E): H 7.404 7.404 7.461 -0.057 RESID 756 (P): HA 4.617 4.617 4.206 0.411 RESID 756 (P): CA 63.116 63.116 62.670 0.446 RESID 756 (P): CB 33.251 33.251 31.440 1.811 RESID 757 (K): N 119.032 119.032 124.296 -5.264 RESID 757 (K): HA 4.604 4.604 4.487 0.117 RESID 757 (K): CA 55.644 55.644 55.318 0.326 RESID 757 (K): CB 35.196 35.196 34.202 0.994 RESID 757 (K): H 8.195 8.195 7.600 0.595 RESID 758 (F): N 120.288 120.288 125.770 -5.482 RESID 758 (F): HA 5.040 5.040 4.664 0.376 RESID 758 (F): CA 56.816 56.816 57.035 -0.218 RESID 758 (F): CB 43.300 43.300 41.340 1.960 RESID 758 (F): H 8.844 8.844 9.387 -0.543 RESID 759 (V): N 121.385 121.385 124.747 -3.362 RESID 759 (V): HA 5.392 5.392 4.708 0.684 RESID 759 (V): CA 60.650 60.650 61.945 -1.295 RESID 759 (V): CB 33.238 33.238 31.492 1.746 RESID 759 (V): H 8.609 8.609 9.067 -0.458 RESID 760 (Y): N 126.374 126.374 128.613 -2.239 RESID 760 (Y): HA 5.797 5.797 5.016 0.781 RESID 760 (Y): CA 56.920 56.920 57.479 -0.559 RESID 760 (Y): CB 46.853 46.853 42.199 4.654 RESID 760 (Y): H 8.903 8.903 8.787 0.116 RESID 761 (Q): N 115.228 115.228 122.347 -7.119 RESID 761 (Q): HA 4.824 4.824 5.685 -0.861 RESID 761 (Q): CA 55.526 55.526 53.700 1.826 RESID 761 (Q): CB 33.318 33.318 33.781 -0.462 RESID 761 (Q): H 9.016 9.016 8.353 0.663 RESID 762 (A): N 128.023 128.023 129.516 -1.493 RESID 762 (A): HA 5.181 5.181 4.896 0.285 RESID 762 (A): CA 50.875 50.875 50.302 0.573 RESID 762 (A): CB 20.151 20.151 20.123 0.028 RESID 762 (A): H 9.500 9.500 8.380 1.120 RESID 763 (K): N 122.022 122.022 126.604 -4.582 RESID 763 (K): HA 4.864 4.864 4.383 0.481 RESID 763 (K): CA 55.145 55.145 54.745 0.400 RESID 763 (K): CB 36.456 36.456 33.353 3.103 RESID 763 (K): H 8.347 8.347 8.568 -0.221 RESID 764 (V): N 123.980 123.980 127.727 -3.747 RESID 764 (V): HA 4.627 4.627 4.165 0.462 RESID 764 (V): CA 60.966 60.966 60.645 0.321 RESID 764 (V): CB 34.820 34.820 29.928 4.892 RESID 764 (V): H 8.703 8.703 8.365 0.338 RESID 765 (G): N 119.292 119.292 117.232 2.060 RESID 765 (G): CA 46.623 46.623 46.591 0.032 RESID 765 (G): H 9.151 9.151 8.991 0.160 RESID 766 (G): CA 45.190 45.190 44.708 0.482 RESID 767 (R): N 119.571 119.571 124.253 -4.682 RESID 767 (R): HA 4.393 4.393 4.337 0.056 RESID 767 (R): CA 55.349 55.349 55.084 0.265 RESID 767 (R): CB 32.319 32.319 30.152 2.167 RESID 767 (R): H 7.595 7.595 7.552 0.043 RESID 768 (W): N 122.976 122.976 127.670 -4.694 RESID 768 (W): HA 4.570 4.570 4.945 -0.375 RESID 768 (W): CA 56.466 56.466 56.263 0.203 RESID 768 (W): CB 30.218 30.218 29.086 1.132 RESID 768 (W): H 8.056 8.056 8.601 -0.545 RESID 769 (F): N 116.997 116.997 123.550 -6.553 RESID 769 (F): HA 4.750 4.750 4.800 -0.050 RESID 769 (F): CA 57.729 57.729 55.503 2.226 RESID 769 (F): CB 39.297 39.297 40.221 -0.924 RESID 769 (F): H 7.532 7.532 8.819 -1.287 RESID 770 (P): HA 4.724 4.724 4.749 -0.025 RESID 770 (P): CA 64.299 64.299 61.647 2.652 RESID 770 (P): CB 33.775 33.775 33.721 0.054 RESID 771 (A): N 125.979 125.979 121.282 4.697 RESID 771 (A): HA 5.234 5.234 4.983 0.251 RESID 771 (A): CA 50.642 50.642 50.688 -0.046 RESID 771 (A): CB 19.655 19.655 19.449 0.206 RESID 771 (A): H 9.069 9.069 8.286 0.783 RESID 772 (V): N 113.901 113.901 118.197 -4.296 RESID 772 (V): HA 4.811 4.811 4.668 0.143 RESID 772 (V): CA 59.149 59.149 59.327 -0.178 RESID 772 (V): CB 35.246 35.246 35.133 0.113 RESID 772 (V): H 9.024 9.024 9.062 -0.038 RESID 773 (C): N 119.222 119.222 117.923 1.299 RESID 773 (C): HA 5.607 5.607 5.689 -0.082 RESID 773 (C): CA 56.758 56.758 56.260 0.498 RESID 773 (C): CB 29.841 29.841 29.946 -0.105 RESID 773 (C): H 8.597 8.597 8.272 0.325 RESID 774 (A): N 124.328 124.328 127.267 -2.939 RESID 774 (A): HA 4.803 4.803 4.777 0.026 RESID 774 (A): CA 51.231 51.231 50.622 0.609 RESID 774 (A): CB 24.125 24.125 21.857 2.268 RESID 774 (A): H 9.238 9.238 8.829 0.409 RESID 775 (H): HA 5.256 5.256 4.591 0.665 RESID 775 (H): CA 56.529 56.529 56.479 0.050 RESID 775 (H): CB 30.133 30.133 30.207 -0.074 RESID 776 (S): N 110.366 110.366 114.101 -3.735 RESID 776 (S): HA 4.766 4.766 4.717 0.049 RESID 776 (S): CA 57.029 57.029 56.959 0.070 RESID 776 (S): H 7.550 7.550 7.443 0.107 RESID 777 (K): HA 3.587 3.587 3.741 -0.154 RESID 777 (K): CA 60.436 60.436 59.877 0.559 RESID 777 (K): CB 32.204 32.204 32.122 0.082 RESID 778 (K): N 118.469 118.469 118.912 -0.443 RESID 778 (K): HA 3.764 3.764 3.880 -0.116 RESID 778 (K): CA 59.911 59.911 58.983 0.929 RESID 778 (K): CB 33.685 33.685 31.961 1.724 RESID 778 (K): H 8.151 8.151 8.195 -0.044 RESID 779 (Q): N 117.975 117.975 116.994 0.981 RESID 779 (Q): HA 4.013 4.013 3.984 0.029 RESID 779 (Q): CA 57.909 57.909 58.658 -0.749 RESID 779 (Q): CB 28.560 28.560 28.252 0.308 RESID 779 (Q): H 7.773 7.773 8.440 -0.667 RESID 780 (G): N 108.214 108.214 108.175 0.039 RESID 780 (G): CA 48.011 48.011 47.036 0.975 RESID 780 (G): H 8.273 8.273 8.267 0.006 RESID 781 (K): N 120.027 120.027 121.704 -1.677 RESID 781 (K): HA 3.089 3.089 3.659 -0.570 RESID 781 (K): CA 60.358 60.358 59.544 0.814 RESID 781 (K): CB 31.686 31.686 31.753 -0.067 RESID 781 (K): H 7.307 7.307 7.149 0.158 RESID 782 (Q): N 117.131 117.131 118.618 -1.487 RESID 782 (Q): HA 3.768 3.768 3.848 -0.080 RESID 782 (Q): CA 59.795 59.795 59.274 0.521 RESID 782 (Q): CB 28.553 28.553 28.621 -0.068 RESID 782 (Q): H 7.227 7.227 7.599 -0.372 RESID 783 (E): N 117.958 117.958 119.401 -1.443 RESID 783 (E): HA 4.203 4.203 4.028 0.175 RESID 783 (E): CA 58.964 58.964 59.221 -0.257 RESID 783 (E): CB 28.959 28.959 29.196 -0.237 RESID 783 (E): H 8.896 8.896 8.750 0.146 RESID 784 (A): N 124.176 124.176 122.535 1.641 RESID 784 (A): HA 4.134 4.134 4.056 0.078 RESID 784 (A): CA 55.215 55.215 55.389 -0.174 RESID 784 (A): CB 17.597 17.597 18.475 -0.878 RESID 784 (A): H 8.532 8.532 8.053 0.479 RESID 785 (A): N 121.847 121.847 120.535 1.312 RESID 785 (A): HA 4.042 4.042 4.001 0.041 RESID 785 (A): CA 55.169 55.169 55.189 -0.020 RESID 785 (A): CB 18.393 18.393 18.477 -0.085 RESID 785 (A): H 8.402 8.402 8.103 0.299 RESID 786 (D): N 120.625 120.625 120.166 0.459 RESID 786 (D): HA 4.152 4.152 4.216 -0.064 RESID 786 (D): CA 58.171 58.171 57.914 0.257 RESID 786 (D): CB 42.516 42.516 40.747 1.769 RESID 786 (D): H 8.524 8.524 8.543 -0.019 RESID 787 (A): N 118.408 118.408 121.046 -2.638 RESID 787 (A): HA 3.976 3.976 4.108 -0.132 RESID 787 (A): CA 55.116 55.116 54.963 0.153 RESID 787 (A): CB 18.270 18.270 18.298 -0.028 RESID 787 (A): H 8.191 8.191 8.144 0.047 RESID 788 (A): N 118.510 118.510 121.851 -3.341 RESID 788 (A): HA 3.704 3.704 4.041 -0.337 RESID 788 (A): CA 54.893 54.893 54.948 -0.055 RESID 788 (A): CB 18.573 18.573 17.922 0.651 RESID 788 (A): H 7.533 7.533 7.886 -0.353 RESID 789 (L): N 117.413 117.413 118.283 -0.870 RESID 789 (L): HA 3.690 3.690 3.802 -0.112 RESID 789 (L): CA 58.180 58.180 57.663 0.517 RESID 789 (L): CB 42.104 42.104 41.263 0.841 RESID 789 (L): H 8.520 8.520 8.219 0.301 RESID 790 (R): N 116.360 116.360 119.111 -2.751 RESID 790 (R): HA 3.918 3.918 4.046 -0.128 RESID 790 (R): CA 60.803 60.803 58.469 2.334 RESID 790 (R): CB 29.761 29.761 29.160 0.601 RESID 790 (R): H 8.293 8.293 7.947 0.346 RESID 791 (V): N 120.700 120.700 120.244 0.456 RESID 791 (V): HA 3.912 3.912 3.713 0.199 RESID 791 (V): CA 66.484 66.484 66.209 0.275 RESID 791 (V): CB 31.736 31.736 30.974 0.763 RESID 791 (V): H 7.455 7.455 8.009 -0.554 RESID 792 (L): N 120.706 120.706 120.002 0.704 RESID 792 (L): HA 4.032 4.032 3.880 0.152 RESID 792 (L): CA 57.867 57.867 58.103 -0.236 RESID 792 (L): CB 42.247 42.247 41.192 1.055 RESID 792 (L): H 8.007 8.007 7.663 0.344 RESID 793 (I): N 118.876 118.876 118.596 0.280 RESID 793 (I): HA 3.729 3.729 3.646 0.083 RESID 793 (I): CA 65.001 65.001 65.380 -0.380 RESID 793 (I): CB 38.955 38.955 37.397 1.558 RESID 793 (I): H 8.778 8.778 8.719 0.059 RESID 794 (G): N 107.008 107.008 107.758 -0.750 RESID 794 (G): CA 46.633 46.633 47.117 -0.484 RESID 794 (G): H 7.810 7.810 8.248 -0.438 RESID 795 (E): N 119.866 119.866 121.968 -2.102 RESID 795 (E): HA 4.356 4.356 3.863 0.493 RESID 795 (E): CA 57.704 57.704 59.654 -1.950 RESID 795 (E): CB 30.080 30.080 29.535 0.545 RESID 795 (E): H 7.978 7.978 8.445 -0.467 RESID 796 (N): N 118.365 118.365 117.457 0.908 RESID 796 (N): HA 4.782 4.782 4.468 0.314 RESID 796 (N): CA 54.582 54.582 56.012 -1.430 RESID 796 (N): CB 40.045 40.045 38.739 1.306 RESID 796 (N): H 8.053 8.053 8.036 0.017 RESID 797 (E): N 120.368 120.368 120.609 -0.241 RESID 797 (E): HA 4.336 4.336 4.081 0.255 RESID 797 (E): CA 57.624 57.624 59.003 -1.379 RESID 797 (E): CB 30.342 30.342 29.530 0.812 RESID 797 (E): H 8.225 8.225 7.992 0.233 RESID 798 (K): N 120.614 120.614 118.706 1.908 RESID 798 (K): H 8.088 8.088 8.315 -0.227 RESID 799 (A): N 124.642 124.642 121.821 2.821 RESID 799 (A): HA 4.441 4.441 4.189 0.252 RESID 799 (A): CA 52.692 52.692 54.191 -1.499 RESID 799 (A): CB 19.617 19.617 19.078 0.539 RESID 799 (A): H 8.138 8.138 7.743 0.395 RESID 800 (E): N 120.408 120.408 115.210 5.198 RESID 800 (E): HA 4.395 4.395 4.400 -0.005 RESID 800 (E): CA 56.810 56.810 56.088 0.722 RESID 800 (E): CB 30.604 30.604 30.846 -0.242 RESID 800 (E): H 8.337 8.337 8.147 0.190 N HA C CA CB H RESID 715 (K): ----- 0.001 ----- 1.642 1.332 ----- RESID 716 (I): -1.403 -0.070 ----- 1.192 0.068 0.668 RESID 717 (G): 0.231 ----- ----- -0.511 ----- -0.308 RESID 718 (E): -1.284 0.129 ----- -1.127 0.906 0.164 RESID 719 (L): -0.606 0.014 ----- 0.755 1.380 0.334 RESID 720 (V): -0.778 0.035 ----- -1.369 0.698 0.094 RESID 721 (R): -0.957 0.194 ----- -0.728 0.266 0.048 RESID 722 (Y): -0.670 -0.049 ----- -0.884 0.369 0.485 RESID 723 (L): 2.535 -0.047 ----- 0.622 0.051 0.080 RESID 724 (N): 0.145 -0.009 ----- -0.159 -0.079 1.157 RESID 725 (T): -4.974 0.246 ----- -1.714 1.117 -0.089 RESID 726 (N): -1.163 0.020 ----- 1.012 -2.307 0.640 RESID 727 (P): ----- -0.286 ----- 0.267 -1.046 ----- RESID 728 (V): 0.520 -0.233 ----- 1.356 0.422 0.667 RESID 729 (G): -1.369 ----- ----- 0.792 ----- -0.619 RESID 730 (G): -0.722 ----- ----- 0.812 ----- 0.635 RESID 731 (L): 0.149 0.006 ----- 0.215 0.697 0.114 RESID 732 (L): -0.249 0.209 ----- 0.124 -0.403 0.278 RESID 733 (E): 1.420 0.297 ----- -0.059 -0.101 0.060 RESID 734 (Y): 1.107 0.187 ----- 0.447 -0.412 0.086 RESID 735 (A): 0.839 -0.054 ----- 1.045 0.184 0.576 RESID 736 (R): 1.103 0.112 ----- 0.798 0.337 0.058 RESID 737 (S): 1.866 -0.238 ----- 1.349 -0.177 0.242 RESID 738 (H): 1.064 -0.223 ----- 0.919 -0.227 -0.437 RESID 739 (G): -0.106 ----- ----- 1.162 ----- -0.293 RESID 740 (F): -2.488 0.738 ----- -2.252 3.066 0.458 RESID 741 (A): 1.546 0.062 ----- 0.567 -0.205 -0.144 RESID 742 (A): -4.401 0.055 ----- -0.274 0.744 -0.144 RESID 743 (E): -1.556 -0.087 ----- -0.315 0.100 0.397 RESID 744 (F): -1.759 -0.168 ----- -0.081 0.458 -0.055 RESID 745 (K): 1.040 -0.260 ----- 0.708 -2.410 0.935 RESID 746 (L): 2.986 0.202 ----- -0.305 -1.115 0.094 RESID 747 (V): 3.335 -0.122 ----- 0.099 0.510 0.362 RESID 748 (D): -3.786 -0.083 ----- 0.848 2.039 -0.129 RESID 749 (Q): -0.189 0.240 ----- -0.481 0.375 -0.782 RESID 750 (S): -2.752 0.170 ----- 0.184 3.429 0.610 RESID 751 (G): -4.309 ----- ----- 0.689 ----- 0.815 RESID 752 (P): ----- 0.251 ----- 0.188 0.253 ----- RESID 753 (P): ----- 0.011 ----- 0.332 0.464 ----- RESID 754 (H): -2.871 -0.054 ----- 0.249 0.467 -0.648 RESID 755 (E): 2.085 -0.160 ----- 1.177 -0.951 -0.057 RESID 756 (P): ----- 0.411 ----- 0.446 1.811 ----- RESID 757 (K): -5.264 0.117 ----- 0.326 0.994 0.595 RESID 758 (F): -5.482 0.376 ----- -0.218 1.960 -0.543 RESID 759 (V): -3.362 0.684 ----- -1.295 1.746 -0.458 RESID 760 (Y): -2.239 0.781 ----- -0.559 4.654 0.116 RESID 761 (Q): -7.119 -0.861 ----- 1.826 -0.462 0.663 RESID 762 (A): -1.493 0.285 ----- 0.573 0.028 1.120 RESID 763 (K): -4.582 0.481 ----- 0.400 3.103 -0.221 RESID 764 (V): -3.747 0.462 ----- 0.321 4.892 0.338 RESID 765 (G): 2.060 ----- ----- 0.032 ----- 0.160 RESID 766 (G): ----- ----- ----- 0.482 ----- ----- RESID 767 (R): -4.682 0.056 ----- 0.265 2.167 0.043 RESID 768 (W): -4.694 -0.375 ----- 0.203 1.132 -0.545 RESID 769 (F): -6.553 -0.050 ----- 2.226 -0.924 -1.287 RESID 770 (P): ----- -0.025 ----- 2.652 0.054 ----- RESID 771 (A): 4.697 0.251 ----- -0.046 0.206 0.783 RESID 772 (V): -4.296 0.143 ----- -0.178 0.113 -0.038 RESID 773 (C): 1.299 -0.082 ----- 0.498 -0.105 0.325 RESID 774 (A): -2.939 0.026 ----- 0.609 2.268 0.409 RESID 775 (H): ----- 0.665 ----- 0.050 -0.074 ----- RESID 776 (S): -3.735 0.049 ----- 0.070 ----- 0.107 RESID 777 (K): ----- -0.154 ----- 0.559 0.082 ----- RESID 778 (K): -0.443 -0.116 ----- 0.929 1.724 -0.044 RESID 779 (Q): 0.981 0.029 ----- -0.749 0.308 -0.667 RESID 780 (G): 0.039 ----- ----- 0.975 ----- 0.006 RESID 781 (K): -1.677 -0.570 ----- 0.814 -0.067 0.158 RESID 782 (Q): -1.487 -0.080 ----- 0.521 -0.068 -0.372 RESID 783 (E): -1.443 0.175 ----- -0.257 -0.237 0.146 RESID 784 (A): 1.641 0.078 ----- -0.174 -0.878 0.479 RESID 785 (A): 1.312 0.041 ----- -0.020 -0.085 0.299 RESID 786 (D): 0.459 -0.064 ----- 0.257 1.769 -0.019 RESID 787 (A): -2.638 -0.132 ----- 0.153 -0.028 0.047 RESID 788 (A): -3.341 -0.337 ----- -0.055 0.651 -0.353 RESID 789 (L): -0.870 -0.112 ----- 0.517 0.841 0.301 RESID 790 (R): -2.751 -0.128 ----- 2.334 0.601 0.346 RESID 791 (V): 0.456 0.199 ----- 0.275 0.763 -0.554 RESID 792 (L): 0.704 0.152 ----- -0.236 1.055 0.344 RESID 793 (I): 0.280 0.083 ----- -0.380 1.558 0.059 RESID 794 (G): -0.750 ----- ----- -0.484 ----- -0.438 RESID 795 (E): -2.102 0.493 ----- -1.950 0.545 -0.467 RESID 796 (N): 0.908 0.314 ----- -1.430 1.306 0.017 RESID 797 (E): -0.241 0.255 ----- -1.379 0.812 0.233 RESID 798 (K): 1.908 ----- ----- ----- ----- -0.227 RESID 799 (A): 2.821 0.252 ----- -1.499 0.539 0.395 RESID 800 (E): 5.198 -0.005 ----- 0.722 -0.242 0.190 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 78 Average Difference: 0.905 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 95 Average Difference: -0.061 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 86 Average Difference: -0.228 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 76 Average Difference: -0.582 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 78 Average Difference: -0.102 +/- 0.448 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 119.902 0.747 RESID 713 (V): HA 4.120 4.120 4.361 -0.241 RESID 713 (V): CA 63.009 63.009 61.284 1.725 RESID 713 (V): CB 32.747 32.747 33.468 -0.721 RESID 713 (V): H 8.051 8.051 8.008 0.043 RESID 715 (K): HA 4.481 4.481 4.304 0.177 RESID 715 (K): CA 56.754 56.754 56.848 -0.094 RESID 715 (K): CB 33.015 33.015 32.124 0.891 RESID 716 (I): N 121.593 121.593 127.762 -6.169 RESID 716 (I): HA 4.099 4.099 4.056 0.043 RESID 716 (I): CA 62.829 62.829 61.517 1.312 RESID 716 (I): CB 38.166 38.166 37.006 1.160 RESID 716 (I): H 8.406 8.406 8.616 -0.210 RESID 717 (G): N 108.628 108.628 107.975 0.653 RESID 717 (G): CA 46.674 46.674 47.056 -0.382 RESID 717 (G): H 8.476 8.476 8.731 -0.255 RESID 718 (E): N 119.944 119.944 121.139 -1.195 RESID 718 (E): HA 4.277 4.277 4.179 0.098 RESID 718 (E): CA 58.187 58.187 58.489 -0.302 RESID 718 (E): CB 30.037 30.037 29.100 0.937 RESID 718 (E): H 8.055 8.055 7.723 0.332 RESID 719 (L): N 118.538 118.538 119.583 -1.045 RESID 719 (L): HA 4.378 4.378 4.365 0.013 RESID 719 (L): CA 57.342 57.342 56.532 0.810 RESID 719 (L): CB 42.040 42.040 40.715 1.325 RESID 719 (L): H 8.098 8.098 7.719 0.379 RESID 720 (V): N 117.613 117.613 119.139 -1.526 RESID 720 (V): HA 3.704 3.704 3.628 0.076 RESID 720 (V): CA 65.619 65.619 66.830 -1.211 RESID 720 (V): CB 31.924 31.924 31.270 0.654 RESID 720 (V): H 7.838 7.838 7.878 -0.040 RESID 721 (R): N 118.905 118.905 119.083 -0.178 RESID 721 (R): HA 4.179 4.179 4.181 -0.002 RESID 721 (R): CA 58.420 58.420 59.105 -0.685 RESID 721 (R): CB 29.587 29.587 29.638 -0.051 RESID 721 (R): H 7.614 7.614 7.517 0.097 RESID 722 (Y): N 117.574 117.574 117.117 0.457 RESID 722 (Y): HA 4.349 4.349 4.336 0.013 RESID 722 (Y): CA 60.065 60.065 60.098 -0.033 RESID 722 (Y): CB 38.831 38.831 37.954 0.877 RESID 722 (Y): H 7.885 7.885 7.222 0.663 RESID 723 (L): N 120.520 120.520 117.654 2.866 RESID 723 (L): HA 3.995 3.995 4.080 -0.085 RESID 723 (L): CA 57.555 57.555 56.489 1.065 RESID 723 (L): CB 42.038 42.038 41.597 0.441 RESID 723 (L): H 7.794 7.794 7.550 0.244 RESID 724 (N): N 115.161 115.161 117.005 -1.844 RESID 724 (N): HA 4.612 4.612 4.666 -0.054 RESID 724 (N): CA 55.237 55.237 55.602 -0.365 RESID 724 (N): CB 39.277 39.277 38.857 0.420 RESID 724 (N): H 8.892 8.892 7.812 1.080 RESID 725 (T): N 110.273 110.273 114.857 -4.584 RESID 725 (T): HA 4.527 4.527 4.300 0.227 RESID 725 (T): CA 62.903 62.903 65.140 -2.237 RESID 725 (T): CB 70.619 70.619 69.585 1.034 RESID 725 (T): H 7.874 7.874 8.296 -0.422 RESID 726 (N): N 117.048 117.048 117.647 -0.599 RESID 726 (N): HA 5.139 5.139 5.224 -0.085 RESID 726 (N): CA 51.838 51.838 50.222 1.616 RESID 726 (N): CB 37.907 37.907 39.869 -1.962 RESID 726 (N): H 8.613 8.613 8.038 0.575 RESID 727 (P): HA 4.064 4.064 4.381 -0.317 RESID 727 (P): CA 65.509 65.509 65.246 0.263 RESID 727 (P): CB 31.445 31.445 32.612 -1.167 RESID 728 (V): N 118.643 118.643 118.220 0.423 RESID 728 (V): HA 3.400 3.400 3.673 -0.273 RESID 728 (V): CA 67.566 67.566 66.329 1.237 RESID 728 (V): CB 31.426 31.426 31.010 0.416 RESID 728 (V): H 8.182 8.182 7.624 0.558 RESID 729 (G): N 105.307 105.307 106.929 -1.622 RESID 729 (G): CA 47.650 47.650 46.839 0.811 RESID 729 (G): H 7.297 7.297 7.948 -0.651 RESID 730 (G): N 109.038 109.038 109.353 -0.315 RESID 730 (G): CA 46.692 46.692 46.041 0.651 RESID 730 (G): H 8.080 8.080 7.308 0.772 RESID 731 (L): N 123.822 123.822 123.410 0.412 RESID 731 (L): HA 4.036 4.036 4.035 0.001 RESID 731 (L): CA 57.596 57.596 57.412 0.184 RESID 731 (L): CB 42.215 42.215 41.494 0.721 RESID 731 (L): H 8.287 8.287 7.953 0.334 RESID 732 (L): N 118.759 118.759 117.678 1.081 RESID 732 (L): HA 4.086 4.086 3.855 0.231 RESID 732 (L): CA 58.508 58.508 58.157 0.351 RESID 732 (L): CB 40.983 40.983 41.569 -0.586 RESID 732 (L): H 8.412 8.412 7.929 0.483 RESID 733 (E): N 121.155 121.155 118.938 2.217 RESID 733 (E): HA 4.273 4.273 3.998 0.275 RESID 733 (E): CA 59.073 59.073 58.678 0.395 RESID 733 (E): CB 28.980 28.980 29.194 -0.214 RESID 733 (E): H 8.003 8.003 8.151 -0.148 RESID 734 (Y): N 122.518 122.518 122.972 -0.454 RESID 734 (Y): HA 4.181 4.181 3.949 0.232 RESID 734 (Y): CA 61.959 61.959 61.550 0.409 RESID 734 (Y): CB 37.844 37.844 38.277 -0.433 RESID 734 (Y): H 8.419 8.419 8.371 0.048 RESID 735 (A): N 122.353 122.353 121.197 1.156 RESID 735 (A): HA 3.812 3.812 3.771 0.041 RESID 735 (A): CA 56.172 56.172 54.838 1.334 RESID 735 (A): CB 18.833 18.833 18.558 0.275 RESID 735 (A): H 8.777 8.777 7.672 1.105 RESID 736 (R): N 118.852 118.852 117.957 0.895 RESID 736 (R): HA 4.173 4.173 4.016 0.157 RESID 736 (R): CA 59.523 59.523 58.689 0.834 RESID 736 (R): CB 30.156 30.156 29.748 0.408 RESID 736 (R): H 8.570 8.570 8.083 0.487 RESID 737 (S): N 115.125 115.125 113.273 1.852 RESID 737 (S): HA 4.149 4.149 4.379 -0.230 RESID 737 (S): CA 61.300 61.300 60.401 0.899 RESID 737 (S): CB 63.166 63.166 63.906 -0.740 RESID 737 (S): H 8.257 8.257 7.991 0.266 RESID 738 (H): N 117.591 117.591 116.858 0.733 RESID 738 (H): HA 4.340 4.340 4.571 -0.231 RESID 738 (H): CA 57.008 57.008 55.770 1.238 RESID 738 (H): CB 30.530 30.530 30.724 -0.194 RESID 738 (H): H 7.300 7.300 7.645 -0.345 RESID 739 (G): N 107.604 107.604 108.242 -0.638 RESID 739 (G): CA 46.131 46.131 45.151 0.980 RESID 739 (G): H 7.638 7.638 8.003 -0.365 RESID 740 (F): N 118.114 118.114 120.119 -2.005 RESID 740 (F): HA 5.187 5.187 4.530 0.657 RESID 740 (F): CA 54.403 54.403 56.270 -1.867 RESID 740 (F): CB 42.982 42.982 40.131 2.851 RESID 740 (F): H 8.138 8.138 7.658 0.480 RESID 741 (A): N 122.577 122.577 120.672 1.905 RESID 741 (A): HA 4.655 4.655 4.551 0.104 RESID 741 (A): CA 51.271 51.271 50.864 0.407 RESID 741 (A): CB 19.976 19.976 21.023 -1.047 RESID 741 (A): H 8.550 8.550 8.584 -0.034 RESID 742 (A): N 124.016 124.016 125.391 -1.375 RESID 742 (A): HA 4.906 4.906 4.892 0.014 RESID 742 (A): CA 51.029 51.029 50.979 0.050 RESID 742 (A): CB 20.360 20.360 20.278 0.082 RESID 742 (A): H 8.511 8.511 8.419 0.092 RESID 743 (E): N 120.968 120.968 122.700 -1.732 RESID 743 (E): HA 4.550 4.550 4.596 -0.046 RESID 743 (E): CA 54.766 54.766 54.429 0.337 RESID 743 (E): CB 33.989 33.989 34.010 -0.021 RESID 743 (E): H 8.628 8.628 8.270 0.358 RESID 744 (F): N 120.078 120.078 120.191 -0.113 RESID 744 (F): HA 4.815 4.815 5.206 -0.391 RESID 744 (F): CA 57.171 57.171 57.028 0.143 RESID 744 (F): CB 40.375 40.375 41.152 -0.777 RESID 744 (F): H 8.792 8.792 8.761 0.031 RESID 745 (K): N 124.937 124.937 123.721 1.216 RESID 745 (K): HA 4.593 4.593 4.817 -0.224 RESID 745 (K): CA 55.070 55.070 54.250 0.820 RESID 745 (K): CB 33.545 33.545 35.422 -1.877 RESID 745 (K): H 9.180 9.180 9.053 0.127 RESID 746 (L): N 129.002 129.002 125.488 3.514 RESID 746 (L): HA 3.924 3.924 4.030 -0.106 RESID 746 (L): CA 54.698 54.698 54.261 0.437 RESID 746 (L): CB 40.579 40.579 41.524 -0.945 RESID 746 (L): H 8.687 8.687 8.440 0.247 RESID 747 (V): N 131.114 131.114 127.249 3.865 RESID 747 (V): HA 3.745 3.745 3.866 -0.121 RESID 747 (V): CA 64.134 64.134 64.673 -0.539 RESID 747 (V): CB 32.971 32.971 32.443 0.528 RESID 747 (V): H 9.033 9.033 8.765 0.268 RESID 748 (D): N 113.346 113.346 114.817 -1.471 RESID 748 (D): HA 4.784 4.784 4.866 -0.082 RESID 748 (D): CA 54.334 54.334 53.741 0.593 RESID 748 (D): CB 46.191 46.191 43.231 2.960 RESID 748 (D): H 7.426 7.426 7.633 -0.207 RESID 749 (Q): N 120.867 120.867 120.096 0.771 RESID 749 (Q): HA 5.070 5.070 5.092 -0.022 RESID 749 (Q): CA 54.603 54.603 54.941 -0.338 RESID 749 (Q): CB 31.923 31.923 32.203 -0.280 RESID 749 (Q): H 7.647 7.647 8.425 -0.778 RESID 750 (S): N 119.661 119.661 120.996 -1.335 RESID 750 (S): HA 4.791 4.791 4.731 0.060 RESID 750 (S): CA 57.575 57.575 57.555 0.020 RESID 750 (S): CB 65.910 65.910 63.845 2.065 RESID 750 (S): H 8.891 8.891 9.072 -0.181 RESID 751 (G): N 106.531 106.531 111.539 -5.008 RESID 751 (G): CA 44.214 44.214 44.143 0.071 RESID 751 (G): H 8.183 8.183 7.872 0.311 RESID 752 (P): HA 4.848 4.848 4.598 0.250 RESID 752 (P): CA 61.538 61.538 61.386 0.152 RESID 752 (P): CB 30.898 30.898 30.643 0.255 RESID 753 (P): HA 4.226 4.226 4.226 -0.000 RESID 753 (P): CA 65.345 65.345 64.948 0.397 RESID 753 (P): CB 31.907 31.907 31.428 0.479 RESID 754 (H): N 109.780 109.780 112.754 -2.974 RESID 754 (H): HA 4.758 4.758 4.746 0.012 RESID 754 (H): CA 56.229 56.229 56.363 -0.134 RESID 754 (H): CB 30.494 30.494 30.185 0.309 RESID 754 (H): H 7.707 7.707 8.131 -0.424 RESID 755 (E): N 122.843 122.843 120.373 2.470 RESID 755 (E): HA 4.612 4.612 4.765 -0.153 RESID 755 (E): CA 54.649 54.649 53.636 1.013 RESID 755 (E): CB 30.813 30.813 31.920 -1.107 RESID 755 (E): H 7.404 7.404 7.388 0.016 RESID 756 (P): HA 4.617 4.617 4.163 0.454 RESID 756 (P): CA 63.116 63.116 62.097 1.019 RESID 756 (P): CB 33.251 33.251 31.360 1.891 RESID 757 (K): N 119.032 119.032 125.586 -6.554 RESID 757 (K): HA 4.604 4.604 4.589 0.015 RESID 757 (K): CA 55.644 55.644 55.266 0.378 RESID 757 (K): CB 35.196 35.196 33.130 2.066 RESID 757 (K): H 8.195 8.195 7.976 0.219 RESID 758 (F): N 120.288 120.288 124.688 -4.400 RESID 758 (F): HA 5.040 5.040 4.677 0.363 RESID 758 (F): CA 56.816 56.816 57.036 -0.220 RESID 758 (F): CB 43.300 43.300 40.465 2.835 RESID 758 (F): H 8.844 8.844 9.327 -0.483 RESID 759 (V): N 121.385 121.385 123.610 -2.225 RESID 759 (V): HA 5.392 5.392 4.753 0.639 RESID 759 (V): CA 60.650 60.650 61.663 -1.014 RESID 759 (V): CB 33.238 33.238 31.012 2.226 RESID 759 (V): H 8.609 8.609 9.150 -0.541 RESID 760 (Y): N 126.374 126.374 128.630 -2.256 RESID 760 (Y): HA 5.797 5.797 5.247 0.550 RESID 760 (Y): CA 56.920 56.920 57.291 -0.371 RESID 760 (Y): CB 46.853 46.853 42.120 4.733 RESID 760 (Y): H 8.903 8.903 9.662 -0.759 RESID 761 (Q): N 115.228 115.228 122.513 -7.285 RESID 761 (Q): HA 4.824 4.824 5.900 -1.076 RESID 761 (Q): CA 55.526 55.526 53.490 2.035 RESID 761 (Q): CB 33.318 33.318 34.016 -0.698 RESID 761 (Q): H 9.016 9.016 9.214 -0.198 RESID 762 (A): N 128.023 128.023 129.227 -1.204 RESID 762 (A): HA 5.181 5.181 4.820 0.361 RESID 762 (A): CA 50.875 50.875 50.355 0.520 RESID 762 (A): CB 20.151 20.151 20.252 -0.101 RESID 762 (A): H 9.500 9.500 8.561 0.939 RESID 763 (K): N 122.022 122.022 126.184 -4.162 RESID 763 (K): HA 4.864 4.864 4.424 0.440 RESID 763 (K): CA 55.145 55.145 54.769 0.376 RESID 763 (K): CB 36.456 36.456 33.406 3.050 RESID 763 (K): H 8.347 8.347 8.737 -0.390 RESID 764 (V): N 123.980 123.980 128.064 -4.084 RESID 764 (V): HA 4.627 4.627 5.137 -0.510 RESID 764 (V): CA 60.966 60.966 60.093 0.874 RESID 764 (V): CB 34.820 34.820 30.796 4.024 RESID 764 (V): H 8.703 8.703 8.418 0.285 RESID 765 (G): N 119.292 119.292 119.445 -0.153 RESID 765 (G): CA 46.623 46.623 46.202 0.421 RESID 765 (G): H 9.151 9.151 8.813 0.338 RESID 766 (G): CA 45.190 45.190 44.621 0.569 RESID 767 (R): N 119.571 119.571 120.578 -1.007 RESID 767 (R): HA 4.393 4.393 4.759 -0.366 RESID 767 (R): CA 55.349 55.349 54.680 0.669 RESID 767 (R): CB 32.319 32.319 32.803 -0.485 RESID 767 (R): H 7.595 7.595 7.583 0.012 RESID 768 (W): N 122.976 122.976 123.006 -0.030 RESID 768 (W): HA 4.570 4.570 5.274 -0.704 RESID 768 (W): CA 56.466 56.466 56.048 0.418 RESID 768 (W): CB 30.218 30.218 30.335 -0.117 RESID 768 (W): H 8.056 8.056 8.806 -0.750 RESID 769 (F): N 116.997 116.997 122.559 -5.562 RESID 769 (F): HA 4.750 4.750 4.841 -0.091 RESID 769 (F): CA 57.729 57.729 55.631 2.098 RESID 769 (F): CB 39.297 39.297 40.194 -0.897 RESID 769 (F): H 7.532 7.532 8.699 -1.167 RESID 770 (P): HA 4.724 4.724 4.755 -0.031 RESID 770 (P): CA 64.299 64.299 61.785 2.514 RESID 770 (P): CB 33.775 33.775 33.856 -0.081 RESID 771 (A): N 125.979 125.979 122.621 3.358 RESID 771 (A): HA 5.234 5.234 5.337 -0.103 RESID 771 (A): CA 50.642 50.642 50.712 -0.070 RESID 771 (A): CB 19.655 19.655 19.894 -0.239 RESID 771 (A): H 9.069 9.069 8.180 0.889 RESID 772 (V): N 113.901 113.901 119.345 -5.444 RESID 772 (V): HA 4.811 4.811 4.776 0.035 RESID 772 (V): CA 59.149 59.149 59.987 -0.838 RESID 772 (V): CB 35.246 35.246 35.308 -0.062 RESID 772 (V): H 9.024 9.024 9.247 -0.223 RESID 773 (C): N 119.222 119.222 121.932 -2.710 RESID 773 (C): HA 5.607 5.607 5.644 -0.037 RESID 773 (C): CA 56.758 56.758 55.381 1.377 RESID 773 (C): CB 29.841 29.841 28.446 1.395 RESID 773 (C): H 8.597 8.597 8.469 0.128 RESID 774 (A): N 124.328 124.328 127.533 -3.205 RESID 774 (A): HA 4.803 4.803 4.750 0.053 RESID 774 (A): CA 51.231 51.231 50.476 0.755 RESID 774 (A): CB 24.125 24.125 21.141 2.984 RESID 774 (A): H 9.238 9.238 9.041 0.197 RESID 775 (H): HA 5.256 5.256 4.955 0.301 RESID 775 (H): CA 56.529 56.529 55.796 0.733 RESID 775 (H): CB 30.133 30.133 29.807 0.326 RESID 776 (S): N 110.366 110.366 113.016 -2.650 RESID 776 (S): HA 4.766 4.766 4.881 -0.116 RESID 776 (S): CA 57.029 57.029 57.075 -0.046 RESID 776 (S): H 7.550 7.550 7.504 0.046 RESID 777 (K): HA 3.587 3.587 3.866 -0.279 RESID 777 (K): CA 60.436 60.436 59.766 0.670 RESID 777 (K): CB 32.204 32.204 32.332 -0.128 RESID 778 (K): N 118.469 118.469 118.425 0.044 RESID 778 (K): HA 3.764 3.764 3.872 -0.108 RESID 778 (K): CA 59.911 59.911 59.401 0.510 RESID 778 (K): CB 33.685 33.685 31.251 2.434 RESID 778 (K): H 8.151 8.151 8.247 -0.096 RESID 779 (Q): N 117.975 117.975 118.751 -0.776 RESID 779 (Q): HA 4.013 4.013 4.044 -0.031 RESID 779 (Q): CA 57.909 57.909 58.702 -0.793 RESID 779 (Q): CB 28.560 28.560 27.889 0.671 RESID 779 (Q): H 7.773 7.773 8.313 -0.540 RESID 780 (G): N 108.214 108.214 108.279 -0.065 RESID 780 (G): CA 48.011 48.011 47.056 0.955 RESID 780 (G): H 8.273 8.273 8.456 -0.183 RESID 781 (K): N 120.027 120.027 121.738 -1.711 RESID 781 (K): HA 3.089 3.089 3.553 -0.464 RESID 781 (K): CA 60.358 60.358 59.478 0.880 RESID 781 (K): CB 31.686 31.686 31.750 -0.064 RESID 781 (K): H 7.307 7.307 7.181 0.126 RESID 782 (Q): N 117.131 117.131 118.672 -1.541 RESID 782 (Q): HA 3.768 3.768 3.818 -0.050 RESID 782 (Q): CA 59.795 59.795 59.391 0.404 RESID 782 (Q): CB 28.553 28.553 28.598 -0.045 RESID 782 (Q): H 7.227 7.227 7.986 -0.759 RESID 783 (E): N 117.958 117.958 119.264 -1.306 RESID 783 (E): HA 4.203 4.203 4.014 0.189 RESID 783 (E): CA 58.964 58.964 59.096 -0.132 RESID 783 (E): CB 28.959 28.959 29.122 -0.163 RESID 783 (E): H 8.896 8.896 8.609 0.287 RESID 784 (A): N 124.176 124.176 122.640 1.536 RESID 784 (A): HA 4.134 4.134 4.052 0.082 RESID 784 (A): CA 55.215 55.215 55.388 -0.173 RESID 784 (A): CB 17.597 17.597 18.429 -0.832 RESID 784 (A): H 8.532 8.532 8.086 0.446 RESID 785 (A): N 121.847 121.847 120.871 0.976 RESID 785 (A): HA 4.042 4.042 4.026 0.016 RESID 785 (A): CA 55.169 55.169 55.315 -0.146 RESID 785 (A): CB 18.393 18.393 18.235 0.158 RESID 785 (A): H 8.402 8.402 8.326 0.076 RESID 786 (D): N 120.625 120.625 119.995 0.630 RESID 786 (D): HA 4.152 4.152 4.247 -0.095 RESID 786 (D): CA 58.171 58.171 57.917 0.254 RESID 786 (D): CB 42.516 42.516 40.875 1.641 RESID 786 (D): H 8.524 8.524 8.385 0.139 RESID 787 (A): N 118.408 118.408 121.834 -3.426 RESID 787 (A): HA 3.976 3.976 4.093 -0.117 RESID 787 (A): CA 55.116 55.116 54.944 0.173 RESID 787 (A): CB 18.270 18.270 18.389 -0.118 RESID 787 (A): H 8.191 8.191 8.261 -0.070 RESID 788 (A): N 118.510 118.510 121.935 -3.425 RESID 788 (A): HA 3.704 3.704 4.093 -0.389 RESID 788 (A): CA 54.893 54.893 55.043 -0.150 RESID 788 (A): CB 18.573 18.573 18.063 0.510 RESID 788 (A): H 7.533 7.533 8.198 -0.665 RESID 789 (L): N 117.413 117.413 118.594 -1.181 RESID 789 (L): HA 3.690 3.690 3.756 -0.066 RESID 789 (L): CA 58.180 58.180 57.967 0.213 RESID 789 (L): CB 42.104 42.104 41.429 0.675 RESID 789 (L): H 8.520 8.520 8.487 0.033 RESID 790 (R): N 116.360 116.360 118.970 -2.610 RESID 790 (R): HA 3.918 3.918 4.036 -0.118 RESID 790 (R): CA 60.803 60.803 59.378 1.425 RESID 790 (R): CB 29.761 29.761 29.950 -0.189 RESID 790 (R): H 8.293 8.293 8.095 0.198 RESID 791 (V): N 120.700 120.700 120.922 -0.222 RESID 791 (V): HA 3.912 3.912 3.718 0.194 RESID 791 (V): CA 66.484 66.484 66.173 0.311 RESID 791 (V): CB 31.736 31.736 31.262 0.474 RESID 791 (V): H 7.455 7.455 8.034 -0.579 RESID 792 (L): N 120.706 120.706 120.282 0.424 RESID 792 (L): HA 4.032 4.032 3.837 0.195 RESID 792 (L): CA 57.867 57.867 58.247 -0.380 RESID 792 (L): CB 42.247 42.247 41.080 1.167 RESID 792 (L): H 8.007 8.007 7.852 0.155 RESID 793 (I): N 118.876 118.876 116.711 2.165 RESID 793 (I): HA 3.729 3.729 3.653 0.076 RESID 793 (I): CA 65.001 65.001 64.957 0.045 RESID 793 (I): CB 38.955 38.955 37.712 1.242 RESID 793 (I): H 8.778 8.778 8.627 0.151 RESID 794 (G): N 107.008 107.008 105.104 1.904 RESID 794 (G): CA 46.633 46.633 46.225 0.408 RESID 794 (G): H 7.810 7.810 7.741 0.069 RESID 795 (E): N 119.866 119.866 121.448 -1.582 RESID 795 (E): HA 4.356 4.356 4.171 0.185 RESID 795 (E): CA 57.704 57.704 58.498 -0.794 RESID 795 (E): CB 30.080 30.080 29.746 0.334 RESID 795 (E): H 7.978 7.978 8.074 -0.096 RESID 796 (N): N 118.365 118.365 115.703 2.662 RESID 796 (N): HA 4.782 4.782 4.762 0.020 RESID 796 (N): CA 54.582 54.582 52.821 1.761 RESID 796 (N): CB 40.045 40.045 39.060 0.985 RESID 796 (N): H 8.053 8.053 7.926 0.127 RESID 797 (E): N 120.368 120.368 121.555 -1.187 RESID 797 (E): HA 4.336 4.336 4.255 0.081 RESID 797 (E): CA 57.624 57.624 57.404 0.221 RESID 797 (E): CB 30.342 30.342 28.497 1.845 RESID 797 (E): H 8.225 8.225 7.271 0.954 RESID 798 (K): N 120.614 120.614 120.203 0.411 RESID 798 (K): H 8.088 8.088 8.424 -0.336 RESID 799 (A): N 124.642 124.642 121.400 3.242 RESID 799 (A): HA 4.441 4.441 4.605 -0.164 RESID 799 (A): CA 52.692 52.692 51.100 1.592 RESID 799 (A): CB 19.617 19.617 20.282 -0.665 RESID 799 (A): H 8.138 8.138 7.604 0.534 RESID 800 (E): N 120.408 120.408 124.427 -4.019 RESID 800 (E): HA 4.395 4.395 4.303 0.092 RESID 800 (E): CA 56.810 56.810 56.066 0.744 RESID 800 (E): CB 30.604 30.604 29.580 1.024 RESID 800 (E): H 8.337 8.337 8.717 -0.380 N HA C CA CB H RESID 715 (K): ----- 0.177 ----- -0.094 0.891 ----- RESID 716 (I): -6.169 0.043 ----- 1.312 1.160 -0.210 RESID 717 (G): 0.653 ----- ----- -0.382 ----- -0.255 RESID 718 (E): -1.195 0.098 ----- -0.302 0.937 0.332 RESID 719 (L): -1.045 0.013 ----- 0.810 1.325 0.379 RESID 720 (V): -1.526 0.076 ----- -1.211 0.654 -0.040 RESID 721 (R): -0.178 -0.002 ----- -0.685 -0.051 0.097 RESID 722 (Y): 0.457 0.013 ----- -0.033 0.877 0.663 RESID 723 (L): 2.866 -0.085 ----- 1.065 0.441 0.244 RESID 724 (N): -1.844 -0.054 ----- -0.365 0.420 1.080 RESID 725 (T): -4.584 0.227 ----- -2.237 1.034 -0.422 RESID 726 (N): -0.599 -0.085 ----- 1.616 -1.962 0.575 RESID 727 (P): ----- -0.317 ----- 0.263 -1.167 ----- RESID 728 (V): 0.423 -0.273 ----- 1.237 0.416 0.558 RESID 729 (G): -1.622 ----- ----- 0.811 ----- -0.651 RESID 730 (G): -0.315 ----- ----- 0.651 ----- 0.772 RESID 731 (L): 0.412 0.001 ----- 0.184 0.721 0.334 RESID 732 (L): 1.081 0.231 ----- 0.351 -0.586 0.483 RESID 733 (E): 2.217 0.275 ----- 0.395 -0.214 -0.148 RESID 734 (Y): -0.454 0.232 ----- 0.409 -0.433 0.048 RESID 735 (A): 1.156 0.041 ----- 1.334 0.275 1.105 RESID 736 (R): 0.895 0.157 ----- 0.834 0.408 0.487 RESID 737 (S): 1.852 -0.230 ----- 0.899 -0.740 0.266 RESID 738 (H): 0.733 -0.231 ----- 1.238 -0.194 -0.345 RESID 739 (G): -0.638 ----- ----- 0.980 ----- -0.365 RESID 740 (F): -2.005 0.657 ----- -1.867 2.851 0.480 RESID 741 (A): 1.905 0.104 ----- 0.407 -1.047 -0.034 RESID 742 (A): -1.375 0.014 ----- 0.050 0.082 0.092 RESID 743 (E): -1.732 -0.046 ----- 0.337 -0.021 0.358 RESID 744 (F): -0.113 -0.391 ----- 0.143 -0.777 0.031 RESID 745 (K): 1.216 -0.224 ----- 0.820 -1.877 0.127 RESID 746 (L): 3.514 -0.106 ----- 0.437 -0.945 0.247 RESID 747 (V): 3.865 -0.121 ----- -0.539 0.528 0.268 RESID 748 (D): -1.471 -0.082 ----- 0.593 2.960 -0.207 RESID 749 (Q): 0.771 -0.022 ----- -0.338 -0.280 -0.778 RESID 750 (S): -1.335 0.060 ----- 0.020 2.065 -0.181 RESID 751 (G): -5.008 ----- ----- 0.071 ----- 0.311 RESID 752 (P): ----- 0.250 ----- 0.152 0.255 ----- RESID 753 (P): ----- -0.000 ----- 0.397 0.479 ----- RESID 754 (H): -2.974 0.012 ----- -0.134 0.309 -0.424 RESID 755 (E): 2.470 -0.153 ----- 1.013 -1.107 0.016 RESID 756 (P): ----- 0.454 ----- 1.019 1.891 ----- RESID 757 (K): -6.554 0.015 ----- 0.378 2.066 0.219 RESID 758 (F): -4.400 0.363 ----- -0.220 2.835 -0.483 RESID 759 (V): -2.225 0.639 ----- -1.014 2.226 -0.541 RESID 760 (Y): -2.256 0.550 ----- -0.371 4.733 -0.759 RESID 761 (Q): -7.285 -1.076 ----- 2.035 -0.698 -0.198 RESID 762 (A): -1.204 0.361 ----- 0.520 -0.101 0.939 RESID 763 (K): -4.162 0.440 ----- 0.376 3.050 -0.390 RESID 764 (V): -4.084 -0.510 ----- 0.874 4.024 0.285 RESID 765 (G): -0.153 ----- ----- 0.421 ----- 0.338 RESID 766 (G): ----- ----- ----- 0.569 ----- ----- RESID 767 (R): -1.007 -0.366 ----- 0.669 -0.485 0.012 RESID 768 (W): -0.030 -0.704 ----- 0.418 -0.117 -0.750 RESID 769 (F): -5.562 -0.091 ----- 2.098 -0.897 -1.167 RESID 770 (P): ----- -0.031 ----- 2.514 -0.081 ----- RESID 771 (A): 3.358 -0.103 ----- -0.070 -0.239 0.889 RESID 772 (V): -5.444 0.035 ----- -0.838 -0.062 -0.223 RESID 773 (C): -2.710 -0.037 ----- 1.377 1.395 0.128 RESID 774 (A): -3.205 0.053 ----- 0.755 2.984 0.197 RESID 775 (H): ----- 0.301 ----- 0.733 0.326 ----- RESID 776 (S): -2.650 -0.116 ----- -0.046 ----- 0.046 RESID 777 (K): ----- -0.279 ----- 0.670 -0.128 ----- RESID 778 (K): 0.044 -0.108 ----- 0.510 2.434 -0.096 RESID 779 (Q): -0.776 -0.031 ----- -0.793 0.671 -0.540 RESID 780 (G): -0.065 ----- ----- 0.955 ----- -0.183 RESID 781 (K): -1.711 -0.464 ----- 0.880 -0.064 0.126 RESID 782 (Q): -1.541 -0.050 ----- 0.404 -0.045 -0.759 RESID 783 (E): -1.306 0.189 ----- -0.132 -0.163 0.287 RESID 784 (A): 1.536 0.082 ----- -0.173 -0.832 0.446 RESID 785 (A): 0.976 0.016 ----- -0.146 0.158 0.076 RESID 786 (D): 0.630 -0.095 ----- 0.254 1.641 0.139 RESID 787 (A): -3.426 -0.117 ----- 0.173 -0.118 -0.070 RESID 788 (A): -3.425 -0.389 ----- -0.150 0.510 -0.665 RESID 789 (L): -1.181 -0.066 ----- 0.213 0.675 0.033 RESID 790 (R): -2.610 -0.118 ----- 1.425 -0.189 0.198 RESID 791 (V): -0.222 0.194 ----- 0.311 0.474 -0.579 RESID 792 (L): 0.424 0.195 ----- -0.380 1.167 0.155 RESID 793 (I): 2.165 0.076 ----- 0.045 1.242 0.151 RESID 794 (G): 1.904 ----- ----- 0.408 ----- 0.069 RESID 795 (E): -1.582 0.185 ----- -0.794 0.334 -0.096 RESID 796 (N): 2.662 0.020 ----- 1.761 0.985 0.127 RESID 797 (E): -1.187 0.081 ----- 0.221 1.845 0.954 RESID 798 (K): 0.411 ----- ----- ----- ----- -0.336 RESID 799 (A): 3.242 -0.164 ----- 1.592 -0.665 0.534 RESID 800 (E): -4.019 0.092 ----- 0.744 1.024 -0.380 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 78 Average Difference: 0.866 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 95 Average Difference: 0.013 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 86 Average Difference: -0.379 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 76 Average Difference: -0.537 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 78 Average Difference: -0.045 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 121.147 -0.498 RESID 713 (V): HA 4.120 4.120 4.133 -0.013 RESID 713 (V): CA 63.009 63.009 62.239 0.770 RESID 713 (V): CB 32.747 32.747 32.641 0.106 RESID 713 (V): H 8.051 8.051 8.308 -0.257 RESID 715 (K): HA 4.481 4.481 4.280 0.201 RESID 715 (K): CA 56.754 56.754 57.182 -0.428 RESID 715 (K): CB 33.015 33.015 32.280 0.735 RESID 716 (I): N 121.593 121.593 123.059 -1.466 RESID 716 (I): HA 4.099 4.099 4.319 -0.220 RESID 716 (I): CA 62.829 62.829 61.430 1.399 RESID 716 (I): CB 38.166 38.166 39.397 -1.231 RESID 716 (I): H 8.406 8.406 8.239 0.167 RESID 717 (G): N 108.628 108.628 109.783 -1.155 RESID 717 (G): CA 46.674 46.674 47.577 -0.903 RESID 717 (G): H 8.476 8.476 8.810 -0.334 RESID 718 (E): N 119.944 119.944 121.677 -1.733 RESID 718 (E): HA 4.277 4.277 4.137 0.140 RESID 718 (E): CA 58.187 58.187 59.270 -1.083 RESID 718 (E): CB 30.037 30.037 29.106 0.931 RESID 718 (E): H 8.055 8.055 8.700 -0.645 RESID 719 (L): N 118.538 118.538 119.174 -0.636 RESID 719 (L): HA 4.378 4.378 4.362 0.016 RESID 719 (L): CA 57.342 57.342 57.150 0.192 RESID 719 (L): CB 42.040 42.040 40.754 1.286 RESID 719 (L): H 8.098 8.098 7.724 0.374 RESID 720 (V): N 117.613 117.613 119.362 -1.749 RESID 720 (V): HA 3.704 3.704 3.661 0.043 RESID 720 (V): CA 65.619 65.619 66.215 -0.596 RESID 720 (V): CB 31.924 31.924 30.896 1.028 RESID 720 (V): H 7.838 7.838 7.531 0.307 RESID 721 (R): N 118.905 118.905 119.278 -0.373 RESID 721 (R): HA 4.179 4.179 3.947 0.232 RESID 721 (R): CA 58.420 58.420 59.324 -0.904 RESID 721 (R): CB 29.587 29.587 29.320 0.267 RESID 721 (R): H 7.614 7.614 7.655 -0.041 RESID 722 (Y): N 117.574 117.574 118.538 -0.964 RESID 722 (Y): HA 4.349 4.349 4.347 0.002 RESID 722 (Y): CA 60.065 60.065 60.870 -0.805 RESID 722 (Y): CB 38.831 38.831 38.218 0.614 RESID 722 (Y): H 7.885 7.885 7.395 0.490 RESID 723 (L): N 120.520 120.520 117.079 3.441 RESID 723 (L): HA 3.995 3.995 4.100 -0.105 RESID 723 (L): CA 57.555 57.555 56.878 0.677 RESID 723 (L): CB 42.038 42.038 41.874 0.164 RESID 723 (L): H 7.794 7.794 7.618 0.176 RESID 724 (N): N 115.161 115.161 116.074 -0.913 RESID 724 (N): HA 4.612 4.612 4.683 -0.071 RESID 724 (N): CA 55.237 55.237 55.115 0.121 RESID 724 (N): CB 39.277 39.277 39.581 -0.304 RESID 724 (N): H 8.892 8.892 7.678 1.214 RESID 725 (T): N 110.273 110.273 114.507 -4.234 RESID 725 (T): HA 4.527 4.527 4.242 0.285 RESID 725 (T): CA 62.903 62.903 65.059 -2.156 RESID 725 (T): CB 70.619 70.619 69.780 0.839 RESID 725 (T): H 7.874 7.874 8.059 -0.185 RESID 726 (N): N 117.048 117.048 118.322 -1.274 RESID 726 (N): HA 5.139 5.139 5.184 -0.045 RESID 726 (N): CA 51.838 51.838 50.411 1.427 RESID 726 (N): CB 37.907 37.907 39.773 -1.865 RESID 726 (N): H 8.613 8.613 8.155 0.458 RESID 727 (P): HA 4.064 4.064 4.400 -0.336 RESID 727 (P): CA 65.509 65.509 65.372 0.137 RESID 727 (P): CB 31.445 31.445 32.568 -1.123 RESID 728 (V): N 118.643 118.643 118.603 0.040 RESID 728 (V): HA 3.400 3.400 3.764 -0.364 RESID 728 (V): CA 67.566 67.566 66.975 0.591 RESID 728 (V): CB 31.426 31.426 30.997 0.429 RESID 728 (V): H 8.182 8.182 8.258 -0.076 RESID 729 (G): N 105.307 105.307 106.726 -1.419 RESID 729 (G): CA 47.650 47.650 47.247 0.403 RESID 729 (G): H 7.297 7.297 8.128 -0.831 RESID 730 (G): N 109.038 109.038 109.220 -0.182 RESID 730 (G): CA 46.692 46.692 45.793 0.899 RESID 730 (G): H 8.080 8.080 7.223 0.857 RESID 731 (L): N 123.822 123.822 123.675 0.147 RESID 731 (L): HA 4.036 4.036 4.022 0.014 RESID 731 (L): CA 57.596 57.596 57.399 0.197 RESID 731 (L): CB 42.215 42.215 41.483 0.732 RESID 731 (L): H 8.287 8.287 8.105 0.182 RESID 732 (L): N 118.759 118.759 118.045 0.714 RESID 732 (L): HA 4.086 4.086 3.878 0.208 RESID 732 (L): CA 58.508 58.508 58.323 0.185 RESID 732 (L): CB 40.983 40.983 41.645 -0.662 RESID 732 (L): H 8.412 8.412 8.252 0.160 RESID 733 (E): N 121.155 121.155 119.158 1.997 RESID 733 (E): HA 4.273 4.273 3.975 0.298 RESID 733 (E): CA 59.073 59.073 58.903 0.171 RESID 733 (E): CB 28.980 28.980 29.112 -0.132 RESID 733 (E): H 8.003 8.003 7.793 0.210 RESID 734 (Y): N 122.518 122.518 123.072 -0.554 RESID 734 (Y): HA 4.181 4.181 4.039 0.142 RESID 734 (Y): CA 61.959 61.959 61.426 0.533 RESID 734 (Y): CB 37.844 37.844 38.314 -0.470 RESID 734 (Y): H 8.419 8.419 8.481 -0.062 RESID 735 (A): N 122.353 122.353 121.487 0.866 RESID 735 (A): HA 3.812 3.812 3.749 0.063 RESID 735 (A): CA 56.172 56.172 55.111 1.061 RESID 735 (A): CB 18.833 18.833 18.538 0.295 RESID 735 (A): H 8.777 8.777 7.905 0.872 RESID 736 (R): N 118.852 118.852 117.984 0.868 RESID 736 (R): HA 4.173 4.173 4.049 0.124 RESID 736 (R): CA 59.523 59.523 58.695 0.828 RESID 736 (R): CB 30.156 30.156 29.817 0.339 RESID 736 (R): H 8.570 8.570 8.145 0.425 RESID 737 (S): N 115.125 115.125 113.421 1.704 RESID 737 (S): HA 4.149 4.149 4.361 -0.212 RESID 737 (S): CA 61.300 61.300 60.379 0.921 RESID 737 (S): CB 63.166 63.166 63.726 -0.560 RESID 737 (S): H 8.257 8.257 8.178 0.079 RESID 738 (H): N 117.591 117.591 116.730 0.861 RESID 738 (H): HA 4.340 4.340 4.542 -0.202 RESID 738 (H): CA 57.008 57.008 55.983 1.025 RESID 738 (H): CB 30.530 30.530 30.527 0.003 RESID 738 (H): H 7.300 7.300 7.820 -0.520 RESID 739 (G): N 107.604 107.604 107.544 0.060 RESID 739 (G): CA 46.131 46.131 45.022 1.109 RESID 739 (G): H 7.638 7.638 7.962 -0.324 RESID 740 (F): N 118.114 118.114 120.182 -2.068 RESID 740 (F): HA 5.187 5.187 4.549 0.638 RESID 740 (F): CA 54.403 54.403 56.392 -1.989 RESID 740 (F): CB 42.982 42.982 40.432 2.550 RESID 740 (F): H 8.138 8.138 7.839 0.299 RESID 741 (A): N 122.577 122.577 120.313 2.264 RESID 741 (A): HA 4.655 4.655 4.601 0.054 RESID 741 (A): CA 51.271 51.271 50.852 0.419 RESID 741 (A): CB 19.976 19.976 21.160 -1.184 RESID 741 (A): H 8.550 8.550 8.676 -0.126 RESID 742 (A): N 124.016 124.016 128.097 -4.081 RESID 742 (A): HA 4.906 4.906 4.675 0.231 RESID 742 (A): CA 51.029 51.029 51.204 -0.175 RESID 742 (A): CB 20.360 20.360 19.319 1.041 RESID 742 (A): H 8.511 8.511 8.586 -0.075 RESID 743 (E): N 120.968 120.968 124.396 -3.428 RESID 743 (E): HA 4.550 4.550 4.651 -0.101 RESID 743 (E): CA 54.766 54.766 54.877 -0.111 RESID 743 (E): CB 33.989 33.989 32.983 1.006 RESID 743 (E): H 8.628 8.628 8.562 0.066 RESID 744 (F): N 120.078 120.078 123.707 -3.629 RESID 744 (F): HA 4.815 4.815 4.931 -0.117 RESID 744 (F): CA 57.171 57.171 57.544 -0.373 RESID 744 (F): CB 40.375 40.375 40.220 0.155 RESID 744 (F): H 8.792 8.792 8.907 -0.115 RESID 745 (K): N 124.937 124.937 124.540 0.397 RESID 745 (K): HA 4.593 4.593 4.828 -0.235 RESID 745 (K): CA 55.070 55.070 54.322 0.748 RESID 745 (K): CB 33.545 33.545 36.124 -2.579 RESID 745 (K): H 9.180 9.180 8.354 0.826 RESID 746 (L): N 129.002 129.002 125.671 3.331 RESID 746 (L): HA 3.924 3.924 3.891 0.033 RESID 746 (L): CA 54.698 54.698 54.544 0.154 RESID 746 (L): CB 40.579 40.579 41.766 -1.187 RESID 746 (L): H 8.687 8.687 8.652 0.035 RESID 747 (V): N 131.114 131.114 127.236 3.878 RESID 747 (V): HA 3.745 3.745 3.984 -0.239 RESID 747 (V): CA 64.134 64.134 64.145 -0.011 RESID 747 (V): CB 32.971 32.971 32.483 0.488 RESID 747 (V): H 9.033 9.033 8.874 0.159 RESID 748 (D): N 113.346 113.346 117.020 -3.674 RESID 748 (D): HA 4.784 4.784 4.877 -0.093 RESID 748 (D): CA 54.334 54.334 53.820 0.514 RESID 748 (D): CB 46.191 46.191 43.859 2.332 RESID 748 (D): H 7.426 7.426 7.583 -0.157 RESID 749 (Q): N 120.867 120.867 121.234 -0.367 RESID 749 (Q): HA 5.070 5.070 5.435 -0.365 RESID 749 (Q): CA 54.603 54.603 54.235 0.368 RESID 749 (Q): CB 31.923 31.923 32.443 -0.520 RESID 749 (Q): H 7.647 7.647 8.463 -0.816 RESID 750 (S): N 119.661 119.661 116.376 3.285 RESID 750 (S): HA 4.791 4.791 4.734 0.057 RESID 750 (S): CA 57.575 57.575 58.611 -1.036 RESID 750 (S): CB 65.910 65.910 64.024 1.886 RESID 750 (S): H 8.891 8.891 8.673 0.218 RESID 751 (G): N 106.531 106.531 108.175 -1.644 RESID 751 (G): CA 44.214 44.214 44.253 -0.039 RESID 751 (G): H 8.183 8.183 8.012 0.171 RESID 752 (P): HA 4.848 4.848 4.702 0.146 RESID 752 (P): CA 61.538 61.538 61.104 0.434 RESID 752 (P): CB 30.898 30.898 30.923 -0.025 RESID 753 (P): HA 4.226 4.226 4.264 -0.038 RESID 753 (P): CA 65.345 65.345 64.773 0.572 RESID 753 (P): CB 31.907 31.907 31.596 0.311 RESID 754 (H): N 109.780 109.780 113.761 -3.981 RESID 754 (H): HA 4.758 4.758 4.683 0.075 RESID 754 (H): CA 56.229 56.229 56.641 -0.412 RESID 754 (H): CB 30.494 30.494 30.143 0.351 RESID 754 (H): H 7.707 7.707 8.076 -0.369 RESID 755 (E): N 122.843 122.843 120.831 2.012 RESID 755 (E): HA 4.612 4.612 4.808 -0.196 RESID 755 (E): CA 54.649 54.649 53.555 1.094 RESID 755 (E): CB 30.813 30.813 30.782 0.031 RESID 755 (E): H 7.404 7.404 7.001 0.403 RESID 756 (P): HA 4.617 4.617 4.130 0.487 RESID 756 (P): CA 63.116 63.116 62.715 0.401 RESID 756 (P): CB 33.251 33.251 31.905 1.346 RESID 757 (K): N 119.032 119.032 125.569 -6.537 RESID 757 (K): HA 4.604 4.604 4.685 -0.081 RESID 757 (K): CA 55.644 55.644 54.582 1.062 RESID 757 (K): CB 35.196 35.196 34.451 0.745 RESID 757 (K): H 8.195 8.195 8.328 -0.133 RESID 758 (F): N 120.288 120.288 125.672 -5.384 RESID 758 (F): HA 5.040 5.040 4.780 0.260 RESID 758 (F): CA 56.816 56.816 56.240 0.576 RESID 758 (F): CB 43.300 43.300 41.250 2.050 RESID 758 (F): H 8.844 8.844 9.190 -0.346 RESID 759 (V): N 121.385 121.385 124.550 -3.165 RESID 759 (V): HA 5.392 5.392 4.700 0.692 RESID 759 (V): CA 60.650 60.650 62.138 -1.488 RESID 759 (V): CB 33.238 33.238 31.323 1.915 RESID 759 (V): H 8.609 8.609 9.287 -0.678 RESID 760 (Y): N 126.374 126.374 128.770 -2.396 RESID 760 (Y): HA 5.797 5.797 5.250 0.547 RESID 760 (Y): CA 56.920 56.920 57.246 -0.327 RESID 760 (Y): CB 46.853 46.853 41.202 5.651 RESID 760 (Y): H 8.903 8.903 9.395 -0.492 RESID 761 (Q): N 115.228 115.228 122.460 -7.232 RESID 761 (Q): HA 4.824 4.824 5.775 -0.951 RESID 761 (Q): CA 55.526 55.526 53.505 2.021 RESID 761 (Q): CB 33.318 33.318 33.886 -0.569 RESID 761 (Q): H 9.016 9.016 8.700 0.316 RESID 762 (A): N 128.023 128.023 129.276 -1.253 RESID 762 (A): HA 5.181 5.181 4.601 0.580 RESID 762 (A): CA 50.875 50.875 50.572 0.303 RESID 762 (A): CB 20.151 20.151 19.611 0.539 RESID 762 (A): H 9.500 9.500 8.717 0.783 RESID 763 (K): N 122.022 122.022 127.428 -5.406 RESID 763 (K): HA 4.864 4.864 4.573 0.291 RESID 763 (K): CA 55.145 55.145 55.036 0.109 RESID 763 (K): CB 36.456 36.456 33.027 3.429 RESID 763 (K): H 8.347 8.347 8.863 -0.516 RESID 764 (V): N 123.980 123.980 128.151 -4.171 RESID 764 (V): HA 4.627 4.627 4.693 -0.066 RESID 764 (V): CA 60.966 60.966 60.513 0.453 RESID 764 (V): CB 34.820 34.820 30.194 4.626 RESID 764 (V): H 8.703 8.703 7.985 0.718 RESID 765 (G): N 119.292 119.292 118.043 1.249 RESID 765 (G): CA 46.623 46.623 46.352 0.271 RESID 765 (G): H 9.151 9.151 9.178 -0.027 RESID 766 (G): CA 45.190 45.190 44.349 0.841 RESID 767 (R): N 119.571 119.571 119.937 -0.366 RESID 767 (R): HA 4.393 4.393 4.673 -0.280 RESID 767 (R): CA 55.349 55.349 54.586 0.763 RESID 767 (R): CB 32.319 32.319 32.721 -0.402 RESID 767 (R): H 7.595 7.595 7.539 0.056 RESID 768 (W): N 122.976 122.976 121.263 1.713 RESID 768 (W): HA 4.570 4.570 5.043 -0.473 RESID 768 (W): CA 56.466 56.466 56.135 0.331 RESID 768 (W): CB 30.218 30.218 30.448 -0.230 RESID 768 (W): H 8.056 8.056 8.653 -0.597 RESID 769 (F): N 116.997 116.997 122.758 -5.761 RESID 769 (F): HA 4.750 4.750 4.810 -0.060 RESID 769 (F): CA 57.729 57.729 55.777 1.952 RESID 769 (F): CB 39.297 39.297 40.181 -0.884 RESID 769 (F): H 7.532 7.532 8.836 -1.304 RESID 770 (P): HA 4.724 4.724 4.749 -0.025 RESID 770 (P): CA 64.299 64.299 61.734 2.565 RESID 770 (P): CB 33.775 33.775 33.848 -0.073 RESID 771 (A): N 125.979 125.979 122.184 3.795 RESID 771 (A): HA 5.234 5.234 5.319 -0.085 RESID 771 (A): CA 50.642 50.642 50.422 0.220 RESID 771 (A): CB 19.655 19.655 20.235 -0.580 RESID 771 (A): H 9.069 9.069 8.114 0.955 RESID 772 (V): N 113.901 113.901 118.172 -4.271 RESID 772 (V): HA 4.811 4.811 4.841 -0.030 RESID 772 (V): CA 59.149 59.149 59.893 -0.744 RESID 772 (V): CB 35.246 35.246 34.938 0.307 RESID 772 (V): H 9.024 9.024 9.350 -0.326 RESID 773 (C): N 119.222 119.222 123.038 -3.816 RESID 773 (C): HA 5.607 5.607 5.128 0.479 RESID 773 (C): CA 56.758 56.758 55.911 0.847 RESID 773 (C): CB 29.841 29.841 25.847 3.994 RESID 773 (C): H 8.597 8.597 8.785 -0.188 RESID 774 (A): N 124.328 124.328 127.771 -3.443 RESID 774 (A): HA 4.803 4.803 4.959 -0.156 RESID 774 (A): CA 51.231 51.231 50.906 0.325 RESID 774 (A): CB 24.125 24.125 21.961 2.164 RESID 774 (A): H 9.238 9.238 9.087 0.151 RESID 775 (H): HA 5.256 5.256 5.514 -0.258 RESID 775 (H): CA 56.529 56.529 55.356 1.173 RESID 775 (H): CB 30.133 30.133 31.754 -1.621 RESID 776 (S): N 110.366 110.366 113.517 -3.151 RESID 776 (S): HA 4.766 4.766 4.644 0.122 RESID 776 (S): CA 57.029 57.029 57.276 -0.247 RESID 776 (S): H 7.550 7.550 7.760 -0.210 RESID 777 (K): HA 3.587 3.587 3.614 -0.027 RESID 777 (K): CA 60.436 60.436 59.305 1.131 RESID 777 (K): CB 32.204 32.204 32.175 0.028 RESID 778 (K): N 118.469 118.469 119.273 -0.804 RESID 778 (K): HA 3.764 3.764 3.900 -0.136 RESID 778 (K): CA 59.911 59.911 59.038 0.873 RESID 778 (K): CB 33.685 33.685 31.729 1.956 RESID 778 (K): H 8.151 8.151 7.667 0.484 RESID 779 (Q): N 117.975 117.975 116.634 1.341 RESID 779 (Q): HA 4.013 4.013 4.024 -0.011 RESID 779 (Q): CA 57.909 57.909 59.072 -1.163 RESID 779 (Q): CB 28.560 28.560 28.500 0.060 RESID 779 (Q): H 7.773 7.773 8.286 -0.513 RESID 780 (G): N 108.214 108.214 108.128 0.086 RESID 780 (G): CA 48.011 48.011 46.945 1.066 RESID 780 (G): H 8.273 8.273 8.273 0.000 RESID 781 (K): N 120.027 120.027 121.609 -1.582 RESID 781 (K): HA 3.089 3.089 3.750 -0.661 RESID 781 (K): CA 60.358 60.358 59.676 0.682 RESID 781 (K): CB 31.686 31.686 31.894 -0.208 RESID 781 (K): H 7.307 7.307 7.671 -0.364 RESID 782 (Q): N 117.131 117.131 118.852 -1.721 RESID 782 (Q): HA 3.768 3.768 3.920 -0.152 RESID 782 (Q): CA 59.795 59.795 59.361 0.434 RESID 782 (Q): CB 28.553 28.553 28.686 -0.133 RESID 782 (Q): H 7.227 7.227 7.532 -0.305 RESID 783 (E): N 117.958 117.958 119.261 -1.303 RESID 783 (E): HA 4.203 4.203 4.059 0.144 RESID 783 (E): CA 58.964 58.964 58.971 -0.007 RESID 783 (E): CB 28.959 28.959 29.047 -0.088 RESID 783 (E): H 8.896 8.896 8.598 0.298 RESID 784 (A): N 124.176 124.176 122.735 1.441 RESID 784 (A): HA 4.134 4.134 4.054 0.080 RESID 784 (A): CA 55.215 55.215 55.424 -0.209 RESID 784 (A): CB 17.597 17.597 18.440 -0.843 RESID 784 (A): H 8.532 8.532 8.163 0.369 RESID 785 (A): N 121.847 121.847 120.757 1.090 RESID 785 (A): HA 4.042 4.042 3.954 0.088 RESID 785 (A): CA 55.169 55.169 55.125 0.044 RESID 785 (A): CB 18.393 18.393 18.514 -0.121 RESID 785 (A): H 8.402 8.402 8.211 0.191 RESID 786 (D): N 120.625 120.625 120.263 0.362 RESID 786 (D): HA 4.152 4.152 4.226 -0.074 RESID 786 (D): CA 58.171 58.171 57.885 0.286 RESID 786 (D): CB 42.516 42.516 40.738 1.778 RESID 786 (D): H 8.524 8.524 8.534 -0.010 RESID 787 (A): N 118.408 118.408 121.188 -2.780 RESID 787 (A): HA 3.976 3.976 4.104 -0.128 RESID 787 (A): CA 55.116 55.116 54.971 0.145 RESID 787 (A): CB 18.270 18.270 18.321 -0.051 RESID 787 (A): H 8.191 8.191 8.175 0.016 RESID 788 (A): N 118.510 118.510 122.025 -3.515 RESID 788 (A): HA 3.704 3.704 3.978 -0.274 RESID 788 (A): CA 54.893 54.893 55.033 -0.140 RESID 788 (A): CB 18.573 18.573 17.959 0.614 RESID 788 (A): H 7.533 7.533 8.040 -0.507 RESID 789 (L): N 117.413 117.413 118.222 -0.809 RESID 789 (L): HA 3.690 3.690 3.715 -0.025 RESID 789 (L): CA 58.180 58.180 57.828 0.352 RESID 789 (L): CB 42.104 42.104 41.350 0.754 RESID 789 (L): H 8.520 8.520 8.327 0.193 RESID 790 (R): N 116.360 116.360 118.597 -2.237 RESID 790 (R): HA 3.918 3.918 3.963 -0.045 RESID 790 (R): CA 60.803 60.803 59.729 1.074 RESID 790 (R): CB 29.761 29.761 30.064 -0.303 RESID 790 (R): H 8.293 8.293 7.767 0.526 RESID 791 (V): N 120.700 120.700 120.805 -0.105 RESID 791 (V): HA 3.912 3.912 3.623 0.289 RESID 791 (V): CA 66.484 66.484 66.698 -0.214 RESID 791 (V): CB 31.736 31.736 31.735 0.001 RESID 791 (V): H 7.455 7.455 8.183 -0.728 RESID 792 (L): N 120.706 120.706 120.346 0.360 RESID 792 (L): HA 4.032 4.032 3.870 0.162 RESID 792 (L): CA 57.867 57.867 58.124 -0.257 RESID 792 (L): CB 42.247 42.247 41.116 1.131 RESID 792 (L): H 8.007 8.007 7.729 0.278 RESID 793 (I): N 118.876 118.876 118.159 0.717 RESID 793 (I): HA 3.729 3.729 3.628 0.101 RESID 793 (I): CA 65.001 65.001 65.364 -0.363 RESID 793 (I): CB 38.955 38.955 37.374 1.581 RESID 793 (I): H 8.778 8.778 8.679 0.099 RESID 794 (G): N 107.008 107.008 107.731 -0.723 RESID 794 (G): CA 46.633 46.633 47.201 -0.568 RESID 794 (G): H 7.810 7.810 8.280 -0.470 RESID 795 (E): N 119.866 119.866 120.729 -0.863 RESID 795 (E): HA 4.356 4.356 4.028 0.328 RESID 795 (E): CA 57.704 57.704 58.840 -1.137 RESID 795 (E): CB 30.080 30.080 29.082 0.998 RESID 795 (E): H 7.978 7.978 8.383 -0.405 RESID 796 (N): N 118.365 118.365 117.405 0.960 RESID 796 (N): HA 4.782 4.782 4.557 0.225 RESID 796 (N): CA 54.582 54.582 55.727 -1.145 RESID 796 (N): CB 40.045 40.045 39.005 1.040 RESID 796 (N): H 8.053 8.053 7.888 0.165 RESID 797 (E): N 120.368 120.368 118.766 1.602 RESID 797 (E): HA 4.336 4.336 4.176 0.160 RESID 797 (E): CA 57.624 57.624 58.454 -0.830 RESID 797 (E): CB 30.342 30.342 29.905 0.437 RESID 797 (E): H 8.225 8.225 7.862 0.363 RESID 798 (K): N 120.614 120.614 115.318 5.296 RESID 798 (K): H 8.088 8.088 7.719 0.369 RESID 799 (A): N 124.642 124.642 123.848 0.794 RESID 799 (A): HA 4.441 4.441 4.541 -0.100 RESID 799 (A): CA 52.692 52.692 50.895 1.797 RESID 799 (A): CB 19.617 19.617 20.616 -0.999 RESID 799 (A): H 8.138 8.138 7.395 0.743 RESID 800 (E): N 120.408 120.408 120.887 -0.479 RESID 800 (E): HA 4.395 4.395 4.340 0.055 RESID 800 (E): CA 56.810 56.810 56.352 0.458 RESID 800 (E): CB 30.604 30.604 29.300 1.304 RESID 800 (E): H 8.337 8.337 8.708 -0.371 N HA C CA CB H RESID 715 (K): ----- 0.201 ----- -0.428 0.735 ----- RESID 716 (I): -1.466 -0.220 ----- 1.399 -1.231 0.167 RESID 717 (G): -1.155 ----- ----- -0.903 ----- -0.334 RESID 718 (E): -1.733 0.140 ----- -1.083 0.931 -0.645 RESID 719 (L): -0.636 0.016 ----- 0.192 1.286 0.374 RESID 720 (V): -1.749 0.043 ----- -0.596 1.028 0.307 RESID 721 (R): -0.373 0.232 ----- -0.904 0.267 -0.041 RESID 722 (Y): -0.964 0.002 ----- -0.805 0.614 0.490 RESID 723 (L): 3.441 -0.105 ----- 0.677 0.164 0.176 RESID 724 (N): -0.913 -0.071 ----- 0.121 -0.304 1.214 RESID 725 (T): -4.234 0.285 ----- -2.156 0.839 -0.185 RESID 726 (N): -1.274 -0.045 ----- 1.427 -1.865 0.458 RESID 727 (P): ----- -0.336 ----- 0.137 -1.123 ----- RESID 728 (V): 0.040 -0.364 ----- 0.591 0.429 -0.076 RESID 729 (G): -1.419 ----- ----- 0.403 ----- -0.831 RESID 730 (G): -0.182 ----- ----- 0.899 ----- 0.857 RESID 731 (L): 0.147 0.014 ----- 0.197 0.732 0.182 RESID 732 (L): 0.714 0.208 ----- 0.185 -0.662 0.160 RESID 733 (E): 1.997 0.298 ----- 0.171 -0.132 0.210 RESID 734 (Y): -0.554 0.142 ----- 0.533 -0.470 -0.062 RESID 735 (A): 0.866 0.063 ----- 1.061 0.295 0.872 RESID 736 (R): 0.868 0.124 ----- 0.828 0.339 0.425 RESID 737 (S): 1.704 -0.212 ----- 0.921 -0.560 0.079 RESID 738 (H): 0.861 -0.202 ----- 1.025 0.003 -0.520 RESID 739 (G): 0.060 ----- ----- 1.109 ----- -0.324 RESID 740 (F): -2.068 0.638 ----- -1.989 2.550 0.299 RESID 741 (A): 2.264 0.054 ----- 0.419 -1.184 -0.126 RESID 742 (A): -4.081 0.231 ----- -0.175 1.041 -0.075 RESID 743 (E): -3.428 -0.101 ----- -0.111 1.006 0.066 RESID 744 (F): -3.629 -0.117 ----- -0.373 0.155 -0.115 RESID 745 (K): 0.397 -0.235 ----- 0.748 -2.579 0.826 RESID 746 (L): 3.331 0.033 ----- 0.154 -1.187 0.035 RESID 747 (V): 3.878 -0.239 ----- -0.011 0.488 0.159 RESID 748 (D): -3.674 -0.093 ----- 0.514 2.332 -0.157 RESID 749 (Q): -0.367 -0.365 ----- 0.368 -0.520 -0.816 RESID 750 (S): 3.285 0.057 ----- -1.036 1.886 0.218 RESID 751 (G): -1.644 ----- ----- -0.039 ----- 0.171 RESID 752 (P): ----- 0.146 ----- 0.434 -0.025 ----- RESID 753 (P): ----- -0.038 ----- 0.572 0.311 ----- RESID 754 (H): -3.981 0.075 ----- -0.412 0.351 -0.369 RESID 755 (E): 2.012 -0.196 ----- 1.094 0.031 0.403 RESID 756 (P): ----- 0.487 ----- 0.401 1.346 ----- RESID 757 (K): -6.537 -0.081 ----- 1.062 0.745 -0.133 RESID 758 (F): -5.384 0.260 ----- 0.576 2.050 -0.346 RESID 759 (V): -3.165 0.692 ----- -1.488 1.915 -0.678 RESID 760 (Y): -2.396 0.547 ----- -0.327 5.651 -0.492 RESID 761 (Q): -7.232 -0.951 ----- 2.021 -0.569 0.316 RESID 762 (A): -1.253 0.580 ----- 0.303 0.539 0.783 RESID 763 (K): -5.406 0.291 ----- 0.109 3.429 -0.516 RESID 764 (V): -4.171 -0.066 ----- 0.453 4.626 0.718 RESID 765 (G): 1.249 ----- ----- 0.271 ----- -0.027 RESID 766 (G): ----- ----- ----- 0.841 ----- ----- RESID 767 (R): -0.366 -0.280 ----- 0.763 -0.402 0.056 RESID 768 (W): 1.713 -0.473 ----- 0.331 -0.230 -0.597 RESID 769 (F): -5.761 -0.060 ----- 1.952 -0.884 -1.304 RESID 770 (P): ----- -0.025 ----- 2.565 -0.073 ----- RESID 771 (A): 3.795 -0.085 ----- 0.220 -0.580 0.955 RESID 772 (V): -4.271 -0.030 ----- -0.744 0.307 -0.326 RESID 773 (C): -3.816 0.479 ----- 0.847 3.994 -0.188 RESID 774 (A): -3.443 -0.156 ----- 0.325 2.164 0.151 RESID 775 (H): ----- -0.258 ----- 1.173 -1.621 ----- RESID 776 (S): -3.151 0.122 ----- -0.247 ----- -0.210 RESID 777 (K): ----- -0.027 ----- 1.131 0.028 ----- RESID 778 (K): -0.804 -0.136 ----- 0.873 1.956 0.484 RESID 779 (Q): 1.341 -0.011 ----- -1.163 0.060 -0.513 RESID 780 (G): 0.086 ----- ----- 1.066 ----- 0.000 RESID 781 (K): -1.582 -0.661 ----- 0.682 -0.208 -0.364 RESID 782 (Q): -1.721 -0.152 ----- 0.434 -0.133 -0.305 RESID 783 (E): -1.303 0.144 ----- -0.007 -0.088 0.298 RESID 784 (A): 1.441 0.080 ----- -0.209 -0.843 0.369 RESID 785 (A): 1.090 0.088 ----- 0.044 -0.121 0.191 RESID 786 (D): 0.362 -0.074 ----- 0.286 1.778 -0.010 RESID 787 (A): -2.780 -0.128 ----- 0.145 -0.051 0.016 RESID 788 (A): -3.515 -0.274 ----- -0.140 0.614 -0.507 RESID 789 (L): -0.809 -0.025 ----- 0.352 0.754 0.193 RESID 790 (R): -2.237 -0.045 ----- 1.074 -0.303 0.526 RESID 791 (V): -0.105 0.289 ----- -0.214 0.001 -0.728 RESID 792 (L): 0.360 0.162 ----- -0.257 1.131 0.278 RESID 793 (I): 0.717 0.101 ----- -0.363 1.581 0.099 RESID 794 (G): -0.723 ----- ----- -0.568 ----- -0.470 RESID 795 (E): -0.863 0.328 ----- -1.137 0.998 -0.405 RESID 796 (N): 0.960 0.225 ----- -1.145 1.040 0.165 RESID 797 (E): 1.602 0.160 ----- -0.830 0.437 0.363 RESID 798 (K): 5.296 ----- ----- ----- ----- 0.369 RESID 799 (A): 0.794 -0.100 ----- 1.797 -0.999 0.743 RESID 800 (E): -0.479 0.055 ----- 0.458 1.304 -0.371 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 78 Average Difference: 0.854 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 95 Average Difference: -0.011 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 86 Average Difference: -0.228 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 76 Average Difference: -0.492 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 78 Average Difference: -0.023 +/- 0.465 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 120.882 -0.233 RESID 713 (V): HA 4.120 4.120 4.193 -0.073 RESID 713 (V): CA 63.009 63.009 61.251 1.758 RESID 713 (V): CB 32.747 32.747 34.518 -1.771 RESID 713 (V): H 8.051 8.051 8.096 -0.045 RESID 715 (K): HA 4.481 4.481 4.447 0.034 RESID 715 (K): CA 56.754 56.754 55.630 1.124 RESID 715 (K): CB 33.015 33.015 32.962 0.053 RESID 716 (I): N 121.593 121.593 127.119 -5.526 RESID 716 (I): HA 4.099 4.099 4.059 0.040 RESID 716 (I): CA 62.829 62.829 61.737 1.092 RESID 716 (I): CB 38.166 38.166 37.613 0.553 RESID 716 (I): H 8.406 8.406 8.605 -0.199 RESID 717 (G): N 108.628 108.628 107.931 0.697 RESID 717 (G): CA 46.674 46.674 47.039 -0.365 RESID 717 (G): H 8.476 8.476 8.662 -0.186 RESID 718 (E): N 119.944 119.944 121.349 -1.405 RESID 718 (E): HA 4.277 4.277 4.101 0.176 RESID 718 (E): CA 58.187 58.187 58.579 -0.392 RESID 718 (E): CB 30.037 30.037 29.149 0.888 RESID 718 (E): H 8.055 8.055 7.714 0.341 RESID 719 (L): N 118.538 118.538 119.655 -1.117 RESID 719 (L): HA 4.378 4.378 4.355 0.023 RESID 719 (L): CA 57.342 57.342 57.112 0.230 RESID 719 (L): CB 42.040 42.040 40.757 1.284 RESID 719 (L): H 8.098 8.098 7.709 0.389 RESID 720 (V): N 117.613 117.613 118.062 -0.449 RESID 720 (V): HA 3.704 3.704 3.613 0.091 RESID 720 (V): CA 65.619 65.619 66.098 -0.479 RESID 720 (V): CB 31.924 31.924 30.904 1.020 RESID 720 (V): H 7.838 7.838 7.813 0.025 RESID 721 (R): N 118.905 118.905 119.996 -1.091 RESID 721 (R): HA 4.179 4.179 3.913 0.266 RESID 721 (R): CA 58.420 58.420 59.419 -0.999 RESID 721 (R): CB 29.587 29.587 29.595 -0.008 RESID 721 (R): H 7.614 7.614 7.643 -0.029 RESID 722 (Y): N 117.574 117.574 117.924 -0.350 RESID 722 (Y): HA 4.349 4.349 4.349 0.000 RESID 722 (Y): CA 60.065 60.065 60.734 -0.669 RESID 722 (Y): CB 38.831 38.831 38.227 0.604 RESID 722 (Y): H 7.885 7.885 7.408 0.477 RESID 723 (L): N 120.520 120.520 116.741 3.779 RESID 723 (L): HA 3.995 3.995 4.070 -0.075 RESID 723 (L): CA 57.555 57.555 56.609 0.946 RESID 723 (L): CB 42.038 42.038 41.892 0.146 RESID 723 (L): H 7.794 7.794 7.616 0.178 RESID 724 (N): N 115.161 115.161 115.727 -0.566 RESID 724 (N): HA 4.612 4.612 4.693 -0.081 RESID 724 (N): CA 55.237 55.237 55.427 -0.190 RESID 724 (N): CB 39.277 39.277 39.393 -0.116 RESID 724 (N): H 8.892 8.892 7.616 1.276 RESID 725 (T): N 110.273 110.273 116.186 -5.913 RESID 725 (T): HA 4.527 4.527 4.239 0.288 RESID 725 (T): CA 62.903 62.903 65.171 -2.268 RESID 725 (T): CB 70.619 70.619 69.516 1.103 RESID 725 (T): H 7.874 7.874 8.260 -0.386 RESID 726 (N): N 117.048 117.048 116.961 0.087 RESID 726 (N): HA 5.139 5.139 5.043 0.096 RESID 726 (N): CA 51.838 51.838 51.300 0.538 RESID 726 (N): CB 37.907 37.907 39.359 -1.452 RESID 726 (N): H 8.613 8.613 7.506 1.107 RESID 727 (P): HA 4.064 4.064 4.421 -0.357 RESID 727 (P): CA 65.509 65.509 65.468 0.041 RESID 727 (P): CB 31.445 31.445 32.454 -1.009 RESID 728 (V): N 118.643 118.643 118.423 0.220 RESID 728 (V): HA 3.400 3.400 3.697 -0.297 RESID 728 (V): CA 67.566 67.566 66.746 0.820 RESID 728 (V): CB 31.426 31.426 30.856 0.570 RESID 728 (V): H 8.182 8.182 7.649 0.533 RESID 729 (G): N 105.307 105.307 107.017 -1.710 RESID 729 (G): CA 47.650 47.650 46.947 0.703 RESID 729 (G): H 7.297 7.297 7.780 -0.483 RESID 730 (G): N 109.038 109.038 109.402 -0.364 RESID 730 (G): CA 46.692 46.692 46.150 0.542 RESID 730 (G): H 8.080 8.080 7.275 0.805 RESID 731 (L): N 123.822 123.822 123.219 0.603 RESID 731 (L): HA 4.036 4.036 4.022 0.014 RESID 731 (L): CA 57.596 57.596 57.464 0.132 RESID 731 (L): CB 42.215 42.215 41.477 0.738 RESID 731 (L): H 8.287 8.287 8.007 0.280 RESID 732 (L): N 118.759 118.759 118.140 0.619 RESID 732 (L): HA 4.086 4.086 3.889 0.197 RESID 732 (L): CA 58.508 58.508 58.155 0.353 RESID 732 (L): CB 40.983 40.983 41.636 -0.653 RESID 732 (L): H 8.412 8.412 7.685 0.727 RESID 733 (E): N 121.155 121.155 119.030 2.125 RESID 733 (E): HA 4.273 4.273 3.982 0.291 RESID 733 (E): CA 59.073 59.073 58.884 0.189 RESID 733 (E): CB 28.980 28.980 29.170 -0.190 RESID 733 (E): H 8.003 8.003 8.227 -0.224 RESID 734 (Y): N 122.518 122.518 123.370 -0.852 RESID 734 (Y): HA 4.181 4.181 3.931 0.250 RESID 734 (Y): CA 61.959 61.959 61.481 0.478 RESID 734 (Y): CB 37.844 37.844 38.299 -0.455 RESID 734 (Y): H 8.419 8.419 8.463 -0.044 RESID 735 (A): N 122.353 122.353 120.428 1.925 RESID 735 (A): HA 3.812 3.812 3.818 -0.006 RESID 735 (A): CA 56.172 56.172 54.902 1.270 RESID 735 (A): CB 18.833 18.833 18.413 0.420 RESID 735 (A): H 8.777 8.777 7.628 1.149 RESID 736 (R): N 118.852 118.852 119.144 -0.292 RESID 736 (R): HA 4.173 4.173 3.993 0.180 RESID 736 (R): CA 59.523 59.523 59.126 0.397 RESID 736 (R): CB 30.156 30.156 30.042 0.114 RESID 736 (R): H 8.570 8.570 8.215 0.355 RESID 737 (S): N 115.125 115.125 111.650 3.475 RESID 737 (S): HA 4.149 4.149 4.430 -0.281 RESID 737 (S): CA 61.300 61.300 59.659 1.641 RESID 737 (S): CB 63.166 63.166 63.384 -0.218 RESID 737 (S): H 8.257 8.257 8.204 0.053 RESID 738 (H): N 117.591 117.591 117.145 0.446 RESID 738 (H): HA 4.340 4.340 4.596 -0.256 RESID 738 (H): CA 57.008 57.008 55.487 1.521 RESID 738 (H): CB 30.530 30.530 31.111 -0.581 RESID 738 (H): H 7.300 7.300 7.489 -0.189 RESID 739 (G): N 107.604 107.604 108.148 -0.544 RESID 739 (G): CA 46.131 46.131 45.224 0.907 RESID 739 (G): H 7.638 7.638 8.126 -0.488 RESID 740 (F): N 118.114 118.114 120.049 -1.935 RESID 740 (F): HA 5.187 5.187 4.537 0.650 RESID 740 (F): CA 54.403 54.403 56.220 -1.817 RESID 740 (F): CB 42.982 42.982 40.486 2.496 RESID 740 (F): H 8.138 8.138 7.747 0.391 RESID 741 (A): N 122.577 122.577 122.546 0.031 RESID 741 (A): HA 4.655 4.655 4.568 0.087 RESID 741 (A): CA 51.271 51.271 50.718 0.553 RESID 741 (A): CB 19.976 19.976 20.010 -0.034 RESID 741 (A): H 8.550 8.550 8.731 -0.181 RESID 742 (A): N 124.016 124.016 128.158 -4.142 RESID 742 (A): HA 4.906 4.906 5.239 -0.334 RESID 742 (A): CA 51.029 51.029 50.929 0.099 RESID 742 (A): CB 20.360 20.360 20.504 -0.144 RESID 742 (A): H 8.511 8.511 8.668 -0.157 RESID 743 (E): N 120.968 120.968 121.440 -0.472 RESID 743 (E): HA 4.550 4.550 4.664 -0.114 RESID 743 (E): CA 54.766 54.766 55.025 -0.259 RESID 743 (E): CB 33.989 33.989 34.390 -0.401 RESID 743 (E): H 8.628 8.628 8.527 0.101 RESID 744 (F): N 120.078 120.078 119.293 0.785 RESID 744 (F): HA 4.815 4.815 5.144 -0.329 RESID 744 (F): CA 57.171 57.171 57.075 0.096 RESID 744 (F): CB 40.375 40.375 42.194 -1.819 RESID 744 (F): H 8.792 8.792 8.767 0.025 RESID 745 (K): N 124.937 124.937 122.898 2.039 RESID 745 (K): HA 4.593 4.593 4.859 -0.266 RESID 745 (K): CA 55.070 55.070 54.783 0.287 RESID 745 (K): CB 33.545 33.545 36.031 -2.486 RESID 745 (K): H 9.180 9.180 9.043 0.137 RESID 746 (L): N 129.002 129.002 126.536 2.466 RESID 746 (L): HA 3.924 3.924 3.599 0.325 RESID 746 (L): CA 54.698 54.698 54.550 0.148 RESID 746 (L): CB 40.579 40.579 41.477 -0.899 RESID 746 (L): H 8.687 8.687 8.546 0.141 RESID 747 (V): N 131.114 131.114 127.828 3.286 RESID 747 (V): HA 3.745 3.745 3.784 -0.039 RESID 747 (V): CA 64.134 64.134 64.954 -0.820 RESID 747 (V): CB 32.971 32.971 32.485 0.486 RESID 747 (V): H 9.033 9.033 8.681 0.352 RESID 748 (D): N 113.346 113.346 114.368 -1.022 RESID 748 (D): HA 4.784 4.784 4.856 -0.072 RESID 748 (D): CA 54.334 54.334 53.723 0.611 RESID 748 (D): CB 46.191 46.191 43.196 2.995 RESID 748 (D): H 7.426 7.426 7.621 -0.195 RESID 749 (Q): N 120.867 120.867 120.686 0.181 RESID 749 (Q): HA 5.070 5.070 5.270 -0.200 RESID 749 (Q): CA 54.603 54.603 54.114 0.489 RESID 749 (Q): CB 31.923 31.923 31.736 0.187 RESID 749 (Q): H 7.647 7.647 8.302 -0.655 RESID 750 (S): N 119.661 119.661 120.026 -0.365 RESID 750 (S): HA 4.791 4.791 4.730 0.061 RESID 750 (S): CA 57.575 57.575 58.150 -0.575 RESID 750 (S): CB 65.910 65.910 66.199 -0.289 RESID 750 (S): H 8.891 8.891 8.651 0.240 RESID 751 (G): N 106.531 106.531 109.141 -2.610 RESID 751 (G): CA 44.214 44.214 44.260 -0.046 RESID 751 (G): H 8.183 8.183 8.007 0.176 RESID 752 (P): HA 4.848 4.848 4.770 0.078 RESID 752 (P): CA 61.538 61.538 61.267 0.272 RESID 752 (P): CB 30.898 30.898 30.703 0.195 RESID 753 (P): HA 4.226 4.226 4.269 -0.043 RESID 753 (P): CA 65.345 65.345 64.879 0.466 RESID 753 (P): CB 31.907 31.907 31.556 0.351 RESID 754 (H): N 109.780 109.780 112.780 -3.000 RESID 754 (H): HA 4.758 4.758 4.764 -0.006 RESID 754 (H): CA 56.229 56.229 56.200 0.029 RESID 754 (H): CB 30.494 30.494 29.811 0.683 RESID 754 (H): H 7.707 7.707 8.324 -0.617 RESID 755 (E): N 122.843 122.843 121.232 1.611 RESID 755 (E): HA 4.612 4.612 4.890 -0.278 RESID 755 (E): CA 54.649 54.649 52.975 1.674 RESID 755 (E): CB 30.813 30.813 31.456 -0.643 RESID 755 (E): H 7.404 7.404 7.374 0.030 RESID 756 (P): HA 4.617 4.617 4.444 0.173 RESID 756 (P): CA 63.116 63.116 62.436 0.680 RESID 756 (P): CB 33.251 33.251 31.383 1.868 RESID 757 (K): N 119.032 119.032 125.856 -6.824 RESID 757 (K): HA 4.604 4.604 4.908 -0.304 RESID 757 (K): CA 55.644 55.644 55.127 0.517 RESID 757 (K): CB 35.196 35.196 33.785 1.411 RESID 757 (K): H 8.195 8.195 7.530 0.665 RESID 758 (F): N 120.288 120.288 126.285 -5.997 RESID 758 (F): HA 5.040 5.040 4.703 0.337 RESID 758 (F): CA 56.816 56.816 57.073 -0.257 RESID 758 (F): CB 43.300 43.300 40.435 2.865 RESID 758 (F): H 8.844 8.844 9.163 -0.319 RESID 759 (V): N 121.385 121.385 124.704 -3.319 RESID 759 (V): HA 5.392 5.392 4.514 0.878 RESID 759 (V): CA 60.650 60.650 62.228 -1.578 RESID 759 (V): CB 33.238 33.238 31.255 1.983 RESID 759 (V): H 8.609 8.609 9.238 -0.629 RESID 760 (Y): N 126.374 126.374 128.903 -2.529 RESID 760 (Y): HA 5.797 5.797 5.217 0.580 RESID 760 (Y): CA 56.920 56.920 56.991 -0.071 RESID 760 (Y): CB 46.853 46.853 42.771 4.082 RESID 760 (Y): H 8.903 8.903 9.608 -0.705 RESID 761 (Q): N 115.228 115.228 122.987 -7.759 RESID 761 (Q): HA 4.824 4.824 5.886 -1.062 RESID 761 (Q): CA 55.526 55.526 53.452 2.074 RESID 761 (Q): CB 33.318 33.318 34.001 -0.683 RESID 761 (Q): H 9.016 9.016 8.786 0.230 RESID 762 (A): N 128.023 128.023 128.285 -0.262 RESID 762 (A): HA 5.181 5.181 4.902 0.279 RESID 762 (A): CA 50.875 50.875 49.997 0.878 RESID 762 (A): CB 20.151 20.151 21.261 -1.110 RESID 762 (A): H 9.500 9.500 8.389 1.111 RESID 763 (K): N 122.022 122.022 122.608 -0.586 RESID 763 (K): HA 4.864 4.864 4.900 -0.036 RESID 763 (K): CA 55.145 55.145 54.308 0.837 RESID 763 (K): CB 36.456 36.456 35.515 0.941 RESID 763 (K): H 8.347 8.347 8.589 -0.242 RESID 764 (V): N 123.980 123.980 127.115 -3.135 RESID 764 (V): HA 4.627 4.627 4.499 0.128 RESID 764 (V): CA 60.966 60.966 60.840 0.126 RESID 764 (V): CB 34.820 34.820 32.214 2.606 RESID 764 (V): H 8.703 8.703 8.442 0.261 RESID 765 (G): N 119.292 119.292 118.551 0.741 RESID 765 (G): CA 46.623 46.623 46.621 0.002 RESID 765 (G): H 9.151 9.151 9.058 0.093 RESID 766 (G): CA 45.190 45.190 44.498 0.692 RESID 767 (R): N 119.571 119.571 120.564 -0.993 RESID 767 (R): HA 4.393 4.393 4.720 -0.327 RESID 767 (R): CA 55.349 55.349 53.828 1.522 RESID 767 (R): CB 32.319 32.319 32.248 0.071 RESID 767 (R): H 7.595 7.595 7.598 -0.003 RESID 768 (W): N 122.976 122.976 122.603 0.373 RESID 768 (W): HA 4.570 4.570 5.226 -0.656 RESID 768 (W): CA 56.466 56.466 55.906 0.560 RESID 768 (W): CB 30.218 30.218 30.319 -0.101 RESID 768 (W): H 8.056 8.056 8.704 -0.648 RESID 769 (F): N 116.997 116.997 122.395 -5.398 RESID 769 (F): HA 4.750 4.750 4.824 -0.074 RESID 769 (F): CA 57.729 57.729 55.667 2.062 RESID 769 (F): CB 39.297 39.297 40.186 -0.889 RESID 769 (F): H 7.532 7.532 8.565 -1.033 RESID 770 (P): HA 4.724 4.724 4.753 -0.029 RESID 770 (P): CA 64.299 64.299 61.740 2.559 RESID 770 (P): CB 33.775 33.775 33.931 -0.155 RESID 771 (A): N 125.979 125.979 122.773 3.206 RESID 771 (A): HA 5.234 5.234 5.121 0.113 RESID 771 (A): CA 50.642 50.642 50.601 0.041 RESID 771 (A): CB 19.655 19.655 19.161 0.494 RESID 771 (A): H 9.069 9.069 8.226 0.843 RESID 772 (V): N 113.901 113.901 118.467 -4.566 RESID 772 (V): HA 4.811 4.811 4.793 0.018 RESID 772 (V): CA 59.149 59.149 60.080 -0.931 RESID 772 (V): CB 35.246 35.246 34.501 0.745 RESID 772 (V): H 9.024 9.024 9.154 -0.130 RESID 773 (C): N 119.222 119.222 123.990 -4.768 RESID 773 (C): HA 5.607 5.607 5.561 0.046 RESID 773 (C): CA 56.758 56.758 56.664 0.094 RESID 773 (C): CB 29.841 29.841 28.055 1.786 RESID 773 (C): H 8.597 8.597 8.671 -0.074 RESID 774 (A): N 124.328 124.328 126.874 -2.546 RESID 774 (A): HA 4.803 4.803 4.418 0.385 RESID 774 (A): CA 51.231 51.231 50.462 0.768 RESID 774 (A): CB 24.125 24.125 21.516 2.609 RESID 774 (A): H 9.238 9.238 8.740 0.498 RESID 775 (H): HA 5.256 5.256 5.054 0.202 RESID 775 (H): CA 56.529 56.529 56.982 -0.453 RESID 775 (H): CB 30.133 30.133 31.127 -0.994 RESID 776 (S): N 110.366 110.366 112.194 -1.828 RESID 776 (S): HA 4.766 4.766 4.788 -0.022 RESID 776 (S): CA 57.029 57.029 57.451 -0.422 RESID 776 (S): H 7.550 7.550 7.573 -0.023 RESID 777 (K): HA 3.587 3.587 3.724 -0.137 RESID 777 (K): CA 60.436 60.436 59.085 1.351 RESID 777 (K): CB 32.204 32.204 32.015 0.189 RESID 778 (K): N 118.469 118.469 119.683 -1.214 RESID 778 (K): HA 3.764 3.764 3.900 -0.136 RESID 778 (K): CA 59.911 59.911 58.861 1.050 RESID 778 (K): CB 33.685 33.685 31.567 2.118 RESID 778 (K): H 8.151 8.151 8.123 0.028 RESID 779 (Q): N 117.975 117.975 116.524 1.451 RESID 779 (Q): HA 4.013 4.013 3.921 0.092 RESID 779 (Q): CA 57.909 57.909 59.267 -1.358 RESID 779 (Q): CB 28.560 28.560 28.222 0.338 RESID 779 (Q): H 7.773 7.773 8.463 -0.690 RESID 780 (G): N 108.214 108.214 107.355 0.859 RESID 780 (G): CA 48.011 48.011 47.006 1.005 RESID 780 (G): H 8.273 8.273 8.257 0.016 RESID 781 (K): N 120.027 120.027 121.764 -1.737 RESID 781 (K): HA 3.089 3.089 3.616 -0.527 RESID 781 (K): CA 60.358 60.358 59.592 0.766 RESID 781 (K): CB 31.686 31.686 31.828 -0.142 RESID 781 (K): H 7.307 7.307 7.288 0.019 RESID 782 (Q): N 117.131 117.131 118.196 -1.065 RESID 782 (Q): HA 3.768 3.768 3.931 -0.163 RESID 782 (Q): CA 59.795 59.795 59.256 0.539 RESID 782 (Q): CB 28.553 28.553 28.686 -0.133 RESID 782 (Q): H 7.227 7.227 7.893 -0.666 RESID 783 (E): N 117.958 117.958 119.705 -1.747 RESID 783 (E): HA 4.203 4.203 4.135 0.068 RESID 783 (E): CA 58.964 58.964 58.752 0.212 RESID 783 (E): CB 28.959 28.959 29.241 -0.282 RESID 783 (E): H 8.896 8.896 8.716 0.180 RESID 784 (A): N 124.176 124.176 123.027 1.149 RESID 784 (A): HA 4.134 4.134 4.068 0.066 RESID 784 (A): CA 55.215 55.215 55.462 -0.246 RESID 784 (A): CB 17.597 17.597 18.445 -0.848 RESID 784 (A): H 8.532 8.532 8.361 0.171 RESID 785 (A): N 121.847 121.847 120.513 1.334 RESID 785 (A): HA 4.042 4.042 3.970 0.072 RESID 785 (A): CA 55.169 55.169 55.244 -0.075 RESID 785 (A): CB 18.393 18.393 18.396 -0.003 RESID 785 (A): H 8.402 8.402 8.124 0.278 RESID 786 (D): N 120.625 120.625 120.193 0.432 RESID 786 (D): HA 4.152 4.152 4.271 -0.119 RESID 786 (D): CA 58.171 58.171 57.879 0.292 RESID 786 (D): CB 42.516 42.516 40.864 1.652 RESID 786 (D): H 8.524 8.524 8.233 0.291 RESID 787 (A): N 118.408 118.408 121.472 -3.064 RESID 787 (A): HA 3.976 3.976 4.145 -0.169 RESID 787 (A): CA 55.116 55.116 54.815 0.301 RESID 787 (A): CB 18.270 18.270 18.436 -0.166 RESID 787 (A): H 8.191 8.191 8.359 -0.168 RESID 788 (A): N 118.510 118.510 122.252 -3.742 RESID 788 (A): HA 3.704 3.704 4.179 -0.475 RESID 788 (A): CA 54.893 54.893 55.067 -0.174 RESID 788 (A): CB 18.573 18.573 18.030 0.543 RESID 788 (A): H 7.533 7.533 8.033 -0.500 RESID 789 (L): N 117.413 117.413 118.481 -1.068 RESID 789 (L): HA 3.690 3.690 3.777 -0.087 RESID 789 (L): CA 58.180 58.180 57.758 0.422 RESID 789 (L): CB 42.104 42.104 41.269 0.835 RESID 789 (L): H 8.520 8.520 8.402 0.118 RESID 790 (R): N 116.360 116.360 118.999 -2.639 RESID 790 (R): HA 3.918 3.918 4.033 -0.115 RESID 790 (R): CA 60.803 60.803 58.447 2.356 RESID 790 (R): CB 29.761 29.761 29.079 0.681 RESID 790 (R): H 8.293 8.293 7.853 0.440 RESID 791 (V): N 120.700 120.700 120.845 -0.145 RESID 791 (V): HA 3.912 3.912 3.645 0.267 RESID 791 (V): CA 66.484 66.484 67.019 -0.535 RESID 791 (V): CB 31.736 31.736 31.307 0.429 RESID 791 (V): H 7.455 7.455 8.097 -0.642 RESID 792 (L): N 120.706 120.706 119.436 1.270 RESID 792 (L): HA 4.032 4.032 3.779 0.253 RESID 792 (L): CA 57.867 57.867 57.970 -0.103 RESID 792 (L): CB 42.247 42.247 40.926 1.321 RESID 792 (L): H 8.007 8.007 7.800 0.207 RESID 793 (I): N 118.876 118.876 118.611 0.265 RESID 793 (I): HA 3.729 3.729 3.640 0.089 RESID 793 (I): CA 65.001 65.001 65.303 -0.302 RESID 793 (I): CB 38.955 38.955 37.535 1.420 RESID 793 (I): H 8.778 8.778 8.634 0.144 RESID 794 (G): N 107.008 107.008 107.413 -0.405 RESID 794 (G): CA 46.633 46.633 47.029 -0.397 RESID 794 (G): H 7.810 7.810 8.496 -0.686 RESID 795 (E): N 119.866 119.866 120.424 -0.558 RESID 795 (E): HA 4.356 4.356 4.089 0.267 RESID 795 (E): CA 57.704 57.704 58.666 -0.962 RESID 795 (E): CB 30.080 30.080 29.166 0.914 RESID 795 (E): H 7.978 7.978 8.545 -0.567 RESID 796 (N): N 118.365 118.365 117.310 1.055 RESID 796 (N): HA 4.782 4.782 4.728 0.054 RESID 796 (N): CA 54.582 54.582 54.578 0.004 RESID 796 (N): CB 40.045 40.045 39.318 0.727 RESID 796 (N): H 8.053 8.053 7.753 0.300 RESID 797 (E): N 120.368 120.368 121.211 -0.843 RESID 797 (E): HA 4.336 4.336 4.131 0.205 RESID 797 (E): CA 57.624 57.624 58.910 -1.286 RESID 797 (E): CB 30.342 30.342 29.672 0.670 RESID 797 (E): H 8.225 8.225 8.227 -0.002 RESID 798 (K): N 120.614 120.614 115.214 5.400 RESID 798 (K): H 8.088 8.088 7.732 0.356 RESID 799 (A): N 124.642 124.642 123.079 1.563 RESID 799 (A): HA 4.441 4.441 4.500 -0.059 RESID 799 (A): CA 52.692 52.692 51.656 1.036 RESID 799 (A): CB 19.617 19.617 20.684 -1.067 RESID 799 (A): H 8.138 8.138 7.572 0.566 RESID 800 (E): N 120.408 120.408 120.295 0.113 RESID 800 (E): HA 4.395 4.395 4.585 -0.190 RESID 800 (E): CA 56.810 56.810 55.176 1.634 RESID 800 (E): CB 30.604 30.604 30.793 -0.189 RESID 800 (E): H 8.337 8.337 8.542 -0.205 N HA C CA CB H RESID 715 (K): ----- 0.034 ----- 1.124 0.053 ----- RESID 716 (I): -5.526 0.040 ----- 1.092 0.553 -0.199 RESID 717 (G): 0.697 ----- ----- -0.365 ----- -0.186 RESID 718 (E): -1.405 0.176 ----- -0.392 0.888 0.341 RESID 719 (L): -1.117 0.023 ----- 0.230 1.284 0.389 RESID 720 (V): -0.449 0.091 ----- -0.479 1.020 0.025 RESID 721 (R): -1.091 0.266 ----- -0.999 -0.008 -0.029 RESID 722 (Y): -0.350 0.000 ----- -0.669 0.604 0.477 RESID 723 (L): 3.779 -0.075 ----- 0.946 0.146 0.178 RESID 724 (N): -0.566 -0.081 ----- -0.190 -0.116 1.276 RESID 725 (T): -5.913 0.288 ----- -2.268 1.103 -0.386 RESID 726 (N): 0.087 0.096 ----- 0.538 -1.452 1.107 RESID 727 (P): ----- -0.357 ----- 0.041 -1.009 ----- RESID 728 (V): 0.220 -0.297 ----- 0.820 0.570 0.533 RESID 729 (G): -1.710 ----- ----- 0.703 ----- -0.483 RESID 730 (G): -0.364 ----- ----- 0.542 ----- 0.805 RESID 731 (L): 0.603 0.014 ----- 0.132 0.738 0.280 RESID 732 (L): 0.619 0.197 ----- 0.353 -0.653 0.727 RESID 733 (E): 2.125 0.291 ----- 0.189 -0.190 -0.224 RESID 734 (Y): -0.852 0.250 ----- 0.478 -0.455 -0.044 RESID 735 (A): 1.925 -0.006 ----- 1.270 0.420 1.149 RESID 736 (R): -0.292 0.180 ----- 0.397 0.114 0.355 RESID 737 (S): 3.475 -0.281 ----- 1.641 -0.218 0.053 RESID 738 (H): 0.446 -0.256 ----- 1.521 -0.581 -0.189 RESID 739 (G): -0.544 ----- ----- 0.907 ----- -0.488 RESID 740 (F): -1.935 0.650 ----- -1.817 2.496 0.391 RESID 741 (A): 0.031 0.087 ----- 0.553 -0.034 -0.181 RESID 742 (A): -4.142 -0.334 ----- 0.099 -0.144 -0.157 RESID 743 (E): -0.472 -0.114 ----- -0.259 -0.401 0.101 RESID 744 (F): 0.785 -0.329 ----- 0.096 -1.819 0.025 RESID 745 (K): 2.039 -0.266 ----- 0.287 -2.486 0.137 RESID 746 (L): 2.466 0.325 ----- 0.148 -0.899 0.141 RESID 747 (V): 3.286 -0.039 ----- -0.820 0.486 0.352 RESID 748 (D): -1.022 -0.072 ----- 0.611 2.995 -0.195 RESID 749 (Q): 0.181 -0.200 ----- 0.489 0.187 -0.655 RESID 750 (S): -0.365 0.061 ----- -0.575 -0.289 0.240 RESID 751 (G): -2.610 ----- ----- -0.046 ----- 0.176 RESID 752 (P): ----- 0.078 ----- 0.272 0.195 ----- RESID 753 (P): ----- -0.043 ----- 0.466 0.351 ----- RESID 754 (H): -3.000 -0.006 ----- 0.029 0.683 -0.617 RESID 755 (E): 1.611 -0.278 ----- 1.674 -0.643 0.030 RESID 756 (P): ----- 0.173 ----- 0.680 1.868 ----- RESID 757 (K): -6.824 -0.304 ----- 0.517 1.411 0.665 RESID 758 (F): -5.997 0.337 ----- -0.257 2.865 -0.319 RESID 759 (V): -3.319 0.878 ----- -1.578 1.983 -0.629 RESID 760 (Y): -2.529 0.580 ----- -0.071 4.082 -0.705 RESID 761 (Q): -7.759 -1.062 ----- 2.074 -0.683 0.230 RESID 762 (A): -0.262 0.279 ----- 0.878 -1.110 1.111 RESID 763 (K): -0.586 -0.036 ----- 0.837 0.941 -0.242 RESID 764 (V): -3.135 0.128 ----- 0.126 2.606 0.261 RESID 765 (G): 0.741 ----- ----- 0.002 ----- 0.093 RESID 766 (G): ----- ----- ----- 0.692 ----- ----- RESID 767 (R): -0.993 -0.327 ----- 1.522 0.071 -0.003 RESID 768 (W): 0.373 -0.656 ----- 0.560 -0.101 -0.648 RESID 769 (F): -5.398 -0.074 ----- 2.062 -0.889 -1.033 RESID 770 (P): ----- -0.029 ----- 2.559 -0.155 ----- RESID 771 (A): 3.206 0.113 ----- 0.041 0.494 0.843 RESID 772 (V): -4.566 0.018 ----- -0.931 0.745 -0.130 RESID 773 (C): -4.768 0.046 ----- 0.094 1.786 -0.074 RESID 774 (A): -2.546 0.385 ----- 0.768 2.609 0.498 RESID 775 (H): ----- 0.202 ----- -0.453 -0.994 ----- RESID 776 (S): -1.828 -0.022 ----- -0.422 ----- -0.023 RESID 777 (K): ----- -0.137 ----- 1.351 0.189 ----- RESID 778 (K): -1.214 -0.136 ----- 1.050 2.118 0.028 RESID 779 (Q): 1.451 0.092 ----- -1.358 0.338 -0.690 RESID 780 (G): 0.859 ----- ----- 1.005 ----- 0.016 RESID 781 (K): -1.737 -0.527 ----- 0.766 -0.142 0.019 RESID 782 (Q): -1.065 -0.163 ----- 0.539 -0.133 -0.666 RESID 783 (E): -1.747 0.068 ----- 0.212 -0.282 0.180 RESID 784 (A): 1.149 0.066 ----- -0.246 -0.848 0.171 RESID 785 (A): 1.334 0.072 ----- -0.075 -0.003 0.278 RESID 786 (D): 0.432 -0.119 ----- 0.292 1.652 0.291 RESID 787 (A): -3.064 -0.169 ----- 0.301 -0.166 -0.168 RESID 788 (A): -3.742 -0.475 ----- -0.174 0.543 -0.500 RESID 789 (L): -1.068 -0.087 ----- 0.422 0.835 0.118 RESID 790 (R): -2.639 -0.115 ----- 2.356 0.681 0.440 RESID 791 (V): -0.145 0.267 ----- -0.535 0.429 -0.642 RESID 792 (L): 1.270 0.253 ----- -0.103 1.321 0.207 RESID 793 (I): 0.265 0.089 ----- -0.302 1.420 0.144 RESID 794 (G): -0.405 ----- ----- -0.397 ----- -0.686 RESID 795 (E): -0.558 0.267 ----- -0.962 0.914 -0.567 RESID 796 (N): 1.055 0.054 ----- 0.004 0.727 0.300 RESID 797 (E): -0.843 0.205 ----- -1.286 0.670 -0.002 RESID 798 (K): 5.400 ----- ----- ----- ----- 0.356 RESID 799 (A): 1.563 -0.059 ----- 1.036 -1.067 0.566 RESID 800 (E): 0.113 -0.190 ----- 1.634 -0.189 -0.205 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 78 Average Difference: 0.758 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 95 Average Difference: -0.002 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 86 Average Difference: -0.299 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 76 Average Difference: -0.372 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 78 Average Difference: -0.052 +/- 0.471 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 119.211 1.438 RESID 713 (V): HA 4.120 4.120 4.296 -0.176 RESID 713 (V): CA 63.009 63.009 61.334 1.675 RESID 713 (V): CB 32.747 32.747 32.400 0.347 RESID 713 (V): H 8.051 8.051 8.283 -0.232 RESID 715 (K): HA 4.481 4.481 4.655 -0.174 RESID 715 (K): CA 56.754 56.754 55.358 1.395 RESID 715 (K): CB 33.015 33.015 35.066 -2.051 RESID 716 (I): N 121.593 121.593 119.273 2.320 RESID 716 (I): HA 4.099 4.099 4.293 -0.194 RESID 716 (I): CA 62.829 62.829 62.585 0.244 RESID 716 (I): CB 38.166 38.166 37.619 0.547 RESID 716 (I): H 8.406 8.406 8.453 -0.047 RESID 717 (G): N 108.628 108.628 108.119 0.509 RESID 717 (G): CA 46.674 46.674 47.082 -0.408 RESID 717 (G): H 8.476 8.476 8.620 -0.144 RESID 718 (E): N 119.944 119.944 121.054 -1.110 RESID 718 (E): HA 4.277 4.277 4.137 0.140 RESID 718 (E): CA 58.187 58.187 58.892 -0.705 RESID 718 (E): CB 30.037 30.037 29.415 0.622 RESID 718 (E): H 8.055 8.055 7.806 0.249 RESID 719 (L): N 118.538 118.538 119.350 -0.812 RESID 719 (L): HA 4.378 4.378 4.341 0.037 RESID 719 (L): CA 57.342 57.342 57.163 0.179 RESID 719 (L): CB 42.040 42.040 40.734 1.306 RESID 719 (L): H 8.098 8.098 7.893 0.205 RESID 720 (V): N 117.613 117.613 118.304 -0.691 RESID 720 (V): HA 3.704 3.704 3.676 0.028 RESID 720 (V): CA 65.619 65.619 66.981 -1.362 RESID 720 (V): CB 31.924 31.924 31.126 0.798 RESID 720 (V): H 7.838 7.838 7.556 0.282 RESID 721 (R): N 118.905 118.905 119.453 -0.548 RESID 721 (R): HA 4.179 4.179 4.004 0.175 RESID 721 (R): CA 58.420 58.420 58.987 -0.567 RESID 721 (R): CB 29.587 29.587 29.437 0.150 RESID 721 (R): H 7.614 7.614 7.306 0.308 RESID 722 (Y): N 117.574 117.574 118.600 -1.026 RESID 722 (Y): HA 4.349 4.349 4.313 0.036 RESID 722 (Y): CA 60.065 60.065 61.102 -1.037 RESID 722 (Y): CB 38.831 38.831 38.341 0.490 RESID 722 (Y): H 7.885 7.885 7.520 0.365 RESID 723 (L): N 120.520 120.520 117.472 3.048 RESID 723 (L): HA 3.995 3.995 4.058 -0.063 RESID 723 (L): CA 57.555 57.555 56.727 0.828 RESID 723 (L): CB 42.038 42.038 42.005 0.033 RESID 723 (L): H 7.794 7.794 7.798 -0.004 RESID 724 (N): N 115.161 115.161 115.472 -0.311 RESID 724 (N): HA 4.612 4.612 4.597 0.015 RESID 724 (N): CA 55.237 55.237 55.463 -0.226 RESID 724 (N): CB 39.277 39.277 39.185 0.092 RESID 724 (N): H 8.892 8.892 7.721 1.171 RESID 725 (T): N 110.273 110.273 114.646 -4.373 RESID 725 (T): HA 4.527 4.527 4.344 0.183 RESID 725 (T): CA 62.903 62.903 64.297 -1.394 RESID 725 (T): CB 70.619 70.619 69.739 0.880 RESID 725 (T): H 7.874 7.874 7.708 0.166 RESID 726 (N): N 117.048 117.048 118.621 -1.573 RESID 726 (N): HA 5.139 5.139 5.109 0.030 RESID 726 (N): CA 51.838 51.838 50.257 1.581 RESID 726 (N): CB 37.907 37.907 39.868 -1.961 RESID 726 (N): H 8.613 8.613 8.035 0.578 RESID 727 (P): HA 4.064 4.064 4.370 -0.306 RESID 727 (P): CA 65.509 65.509 65.154 0.355 RESID 727 (P): CB 31.445 31.445 32.377 -0.932 RESID 728 (V): N 118.643 118.643 119.013 -0.370 RESID 728 (V): HA 3.400 3.400 3.660 -0.260 RESID 728 (V): CA 67.566 67.566 66.520 1.046 RESID 728 (V): CB 31.426 31.426 30.570 0.856 RESID 728 (V): H 8.182 8.182 7.853 0.329 RESID 729 (G): N 105.307 105.307 107.399 -2.092 RESID 729 (G): CA 47.650 47.650 46.886 0.764 RESID 729 (G): H 7.297 7.297 8.524 -1.227 RESID 730 (G): N 109.038 109.038 109.612 -0.574 RESID 730 (G): CA 46.692 46.692 46.004 0.688 RESID 730 (G): H 8.080 8.080 7.394 0.686 RESID 731 (L): N 123.822 123.822 123.542 0.280 RESID 731 (L): HA 4.036 4.036 4.034 0.002 RESID 731 (L): CA 57.596 57.596 57.446 0.150 RESID 731 (L): CB 42.215 42.215 41.575 0.640 RESID 731 (L): H 8.287 8.287 8.314 -0.027 RESID 732 (L): N 118.759 118.759 117.382 1.377 RESID 732 (L): HA 4.086 4.086 3.973 0.113 RESID 732 (L): CA 58.508 58.508 58.041 0.467 RESID 732 (L): CB 40.983 40.983 41.679 -0.696 RESID 732 (L): H 8.412 8.412 8.279 0.133 RESID 733 (E): N 121.155 121.155 119.793 1.362 RESID 733 (E): HA 4.273 4.273 4.081 0.192 RESID 733 (E): CA 59.073 59.073 58.392 0.681 RESID 733 (E): CB 28.980 28.980 28.622 0.358 RESID 733 (E): H 8.003 8.003 7.861 0.142 RESID 734 (Y): N 122.518 122.518 123.022 -0.504 RESID 734 (Y): HA 4.181 4.181 4.057 0.124 RESID 734 (Y): CA 61.959 61.959 61.701 0.258 RESID 734 (Y): CB 37.844 37.844 38.334 -0.490 RESID 734 (Y): H 8.419 8.419 8.501 -0.082 RESID 735 (A): N 122.353 122.353 121.104 1.249 RESID 735 (A): HA 3.812 3.812 3.720 0.092 RESID 735 (A): CA 56.172 56.172 55.102 1.071 RESID 735 (A): CB 18.833 18.833 18.466 0.367 RESID 735 (A): H 8.777 8.777 7.794 0.983 RESID 736 (R): N 118.852 118.852 118.234 0.618 RESID 736 (R): HA 4.173 4.173 4.021 0.152 RESID 736 (R): CA 59.523 59.523 58.706 0.817 RESID 736 (R): CB 30.156 30.156 29.697 0.459 RESID 736 (R): H 8.570 8.570 7.751 0.819 RESID 737 (S): N 115.125 115.125 113.830 1.295 RESID 737 (S): HA 4.149 4.149 4.315 -0.166 RESID 737 (S): CA 61.300 61.300 60.504 0.796 RESID 737 (S): CB 63.166 63.166 63.413 -0.247 RESID 737 (S): H 8.257 8.257 8.284 -0.027 RESID 738 (H): N 117.591 117.591 116.259 1.332 RESID 738 (H): HA 4.340 4.340 4.545 -0.205 RESID 738 (H): CA 57.008 57.008 55.904 1.104 RESID 738 (H): CB 30.530 30.530 30.931 -0.401 RESID 738 (H): H 7.300 7.300 7.702 -0.402 RESID 739 (G): N 107.604 107.604 107.733 -0.129 RESID 739 (G): CA 46.131 46.131 44.939 1.192 RESID 739 (G): H 7.638 7.638 8.000 -0.362 RESID 740 (F): N 118.114 118.114 120.012 -1.898 RESID 740 (F): HA 5.187 5.187 4.583 0.604 RESID 740 (F): CA 54.403 54.403 56.171 -1.768 RESID 740 (F): CB 42.982 42.982 40.372 2.610 RESID 740 (F): H 8.138 8.138 7.875 0.263 RESID 741 (A): N 122.577 122.577 120.803 1.774 RESID 741 (A): HA 4.655 4.655 4.630 0.025 RESID 741 (A): CA 51.271 51.271 50.785 0.486 RESID 741 (A): CB 19.976 19.976 21.026 -1.050 RESID 741 (A): H 8.550 8.550 8.584 -0.034 RESID 742 (A): N 124.016 124.016 127.380 -3.364 RESID 742 (A): HA 4.906 4.906 5.014 -0.108 RESID 742 (A): CA 51.029 51.029 50.877 0.152 RESID 742 (A): CB 20.360 20.360 19.771 0.589 RESID 742 (A): H 8.511 8.511 8.557 -0.046 RESID 743 (E): N 120.968 120.968 123.730 -2.762 RESID 743 (E): HA 4.550 4.550 4.685 -0.135 RESID 743 (E): CA 54.766 54.766 54.820 -0.054 RESID 743 (E): CB 33.989 33.989 33.154 0.835 RESID 743 (E): H 8.628 8.628 8.722 -0.094 RESID 744 (F): N 120.078 120.078 123.279 -3.201 RESID 744 (F): HA 4.815 4.815 4.947 -0.132 RESID 744 (F): CA 57.171 57.171 57.254 -0.083 RESID 744 (F): CB 40.375 40.375 39.567 0.808 RESID 744 (F): H 8.792 8.792 8.985 -0.193 RESID 745 (K): N 124.937 124.937 123.978 0.959 RESID 745 (K): HA 4.593 4.593 4.847 -0.254 RESID 745 (K): CA 55.070 55.070 54.678 0.392 RESID 745 (K): CB 33.545 33.545 35.381 -1.836 RESID 745 (K): H 9.180 9.180 8.233 0.947 RESID 746 (L): N 129.002 129.002 125.825 3.177 RESID 746 (L): HA 3.924 3.924 3.685 0.239 RESID 746 (L): CA 54.698 54.698 55.154 -0.456 RESID 746 (L): CB 40.579 40.579 41.482 -0.903 RESID 746 (L): H 8.687 8.687 8.544 0.143 RESID 747 (V): N 131.114 131.114 128.168 2.946 RESID 747 (V): HA 3.745 3.745 3.884 -0.139 RESID 747 (V): CA 64.134 64.134 64.664 -0.530 RESID 747 (V): CB 32.971 32.971 32.467 0.504 RESID 747 (V): H 9.033 9.033 9.073 -0.040 RESID 748 (D): N 113.346 113.346 114.525 -1.179 RESID 748 (D): HA 4.784 4.784 4.802 -0.018 RESID 748 (D): CA 54.334 54.334 53.796 0.538 RESID 748 (D): CB 46.191 46.191 42.813 3.378 RESID 748 (D): H 7.426 7.426 7.671 -0.245 RESID 749 (Q): N 120.867 120.867 119.065 1.802 RESID 749 (Q): HA 5.070 5.070 4.832 0.238 RESID 749 (Q): CA 54.603 54.603 55.084 -0.480 RESID 749 (Q): CB 31.923 31.923 31.759 0.165 RESID 749 (Q): H 7.647 7.647 8.388 -0.741 RESID 750 (S): N 119.661 119.661 123.300 -3.639 RESID 750 (S): HA 4.791 4.791 4.676 0.115 RESID 750 (S): CA 57.575 57.575 57.735 -0.160 RESID 750 (S): CB 65.910 65.910 63.486 2.424 RESID 750 (S): H 8.891 8.891 8.985 -0.094 RESID 751 (G): N 106.531 106.531 112.242 -5.711 RESID 751 (G): CA 44.214 44.214 44.462 -0.248 RESID 751 (G): H 8.183 8.183 7.686 0.497 RESID 752 (P): HA 4.848 4.848 4.678 0.170 RESID 752 (P): CA 61.538 61.538 61.151 0.387 RESID 752 (P): CB 30.898 30.898 30.676 0.222 RESID 753 (P): HA 4.226 4.226 4.208 0.018 RESID 753 (P): CA 65.345 65.345 65.036 0.309 RESID 753 (P): CB 31.907 31.907 31.440 0.467 RESID 754 (H): N 109.780 109.780 111.710 -1.930 RESID 754 (H): HA 4.758 4.758 4.774 -0.016 RESID 754 (H): CA 56.229 56.229 56.274 -0.045 RESID 754 (H): CB 30.494 30.494 30.058 0.436 RESID 754 (H): H 7.707 7.707 7.889 -0.182 RESID 755 (E): N 122.843 122.843 120.036 2.807 RESID 755 (E): HA 4.612 4.612 4.900 -0.288 RESID 755 (E): CA 54.649 54.649 53.946 0.703 RESID 755 (E): CB 30.813 30.813 31.108 -0.294 RESID 755 (E): H 7.404 7.404 7.607 -0.203 RESID 756 (P): HA 4.617 4.617 4.294 0.323 RESID 756 (P): CA 63.116 63.116 62.592 0.524 RESID 756 (P): CB 33.251 33.251 30.907 2.344 RESID 757 (K): N 119.032 119.032 126.250 -7.218 RESID 757 (K): HA 4.604 4.604 4.520 0.084 RESID 757 (K): CA 55.644 55.644 55.545 0.099 RESID 757 (K): CB 35.196 35.196 32.831 2.365 RESID 757 (K): H 8.195 8.195 7.827 0.368 RESID 758 (F): N 120.288 120.288 126.245 -5.957 RESID 758 (F): HA 5.040 5.040 4.635 0.405 RESID 758 (F): CA 56.816 56.816 57.685 -0.869 RESID 758 (F): CB 43.300 43.300 40.291 3.009 RESID 758 (F): H 8.844 8.844 9.477 -0.633 RESID 759 (V): N 121.385 121.385 124.440 -3.055 RESID 759 (V): HA 5.392 5.392 4.686 0.706 RESID 759 (V): CA 60.650 60.650 61.980 -1.330 RESID 759 (V): CB 33.238 33.238 31.438 1.800 RESID 759 (V): H 8.609 8.609 9.123 -0.514 RESID 760 (Y): N 126.374 126.374 128.803 -2.429 RESID 760 (Y): HA 5.797 5.797 5.148 0.649 RESID 760 (Y): CA 56.920 56.920 57.243 -0.323 RESID 760 (Y): CB 46.853 46.853 42.306 4.547 RESID 760 (Y): H 8.903 8.903 9.179 -0.276 RESID 761 (Q): N 115.228 115.228 123.367 -8.139 RESID 761 (Q): HA 4.824 4.824 5.726 -0.902 RESID 761 (Q): CA 55.526 55.526 53.603 1.923 RESID 761 (Q): CB 33.318 33.318 33.710 -0.392 RESID 761 (Q): H 9.016 9.016 8.554 0.462 RESID 762 (A): N 128.023 128.023 129.700 -1.677 RESID 762 (A): HA 5.181 5.181 4.778 0.403 RESID 762 (A): CA 50.875 50.875 50.538 0.338 RESID 762 (A): CB 20.151 20.151 19.914 0.237 RESID 762 (A): H 9.500 9.500 8.727 0.773 RESID 763 (K): N 122.022 122.022 126.541 -4.519 RESID 763 (K): HA 4.864 4.864 4.724 0.140 RESID 763 (K): CA 55.145 55.145 54.598 0.547 RESID 763 (K): CB 36.456 36.456 34.227 2.229 RESID 763 (K): H 8.347 8.347 8.884 -0.537 RESID 764 (V): N 123.980 123.980 128.025 -4.045 RESID 764 (V): HA 4.627 4.627 4.826 -0.199 RESID 764 (V): CA 60.966 60.966 60.311 0.655 RESID 764 (V): CB 34.820 34.820 30.747 4.073 RESID 764 (V): H 8.703 8.703 8.720 -0.017 RESID 765 (G): N 119.292 119.292 118.682 0.610 RESID 765 (G): CA 46.623 46.623 46.608 0.015 RESID 765 (G): H 9.151 9.151 8.879 0.272 RESID 766 (G): CA 45.190 45.190 44.507 0.683 RESID 767 (R): N 119.571 119.571 122.321 -2.750 RESID 767 (R): HA 4.393 4.393 4.721 -0.328 RESID 767 (R): CA 55.349 55.349 53.658 1.690 RESID 767 (R): CB 32.319 32.319 31.466 0.853 RESID 767 (R): H 7.595 7.595 7.545 0.050 RESID 768 (W): N 122.976 122.976 128.121 -5.145 RESID 768 (W): HA 4.570 4.570 5.062 -0.492 RESID 768 (W): CA 56.466 56.466 56.488 -0.022 RESID 768 (W): CB 30.218 30.218 29.331 0.887 RESID 768 (W): H 8.056 8.056 8.861 -0.805 RESID 769 (F): N 116.997 116.997 123.600 -6.603 RESID 769 (F): HA 4.750 4.750 4.771 -0.021 RESID 769 (F): CA 57.729 57.729 55.546 2.183 RESID 769 (F): CB 39.297 39.297 40.157 -0.860 RESID 769 (F): H 7.532 7.532 8.872 -1.340 RESID 770 (P): HA 4.724 4.724 4.714 0.010 RESID 770 (P): CA 64.299 64.299 61.741 2.558 RESID 770 (P): CB 33.775 33.775 33.776 -0.001 RESID 771 (A): N 125.979 125.979 122.239 3.740 RESID 771 (A): HA 5.234 5.234 5.192 0.042 RESID 771 (A): CA 50.642 50.642 50.711 -0.069 RESID 771 (A): CB 19.655 19.655 19.358 0.297 RESID 771 (A): H 9.069 9.069 8.163 0.906 RESID 772 (V): N 113.901 113.901 117.096 -3.195 RESID 772 (V): HA 4.811 4.811 4.747 0.064 RESID 772 (V): CA 59.149 59.149 59.638 -0.489 RESID 772 (V): CB 35.246 35.246 34.649 0.597 RESID 772 (V): H 9.024 9.024 9.114 -0.090 RESID 773 (C): N 119.222 119.222 119.154 0.068 RESID 773 (C): HA 5.607 5.607 5.749 -0.142 RESID 773 (C): CA 56.758 56.758 56.974 -0.216 RESID 773 (C): CB 29.841 29.841 30.028 -0.187 RESID 773 (C): H 8.597 8.597 8.301 0.296 RESID 774 (A): N 124.328 124.328 127.627 -3.299 RESID 774 (A): HA 4.803 4.803 4.867 -0.064 RESID 774 (A): CA 51.231 51.231 51.166 0.065 RESID 774 (A): CB 24.125 24.125 22.494 1.631 RESID 774 (A): H 9.238 9.238 8.918 0.320 RESID 775 (H): HA 5.256 5.256 4.876 0.380 RESID 775 (H): CA 56.529 56.529 55.474 1.055 RESID 775 (H): CB 30.133 30.133 29.385 0.748 RESID 776 (S): N 110.366 110.366 113.318 -2.952 RESID 776 (S): HA 4.766 4.766 4.692 0.074 RESID 776 (S): CA 57.029 57.029 56.732 0.297 RESID 776 (S): H 7.550 7.550 7.629 -0.079 RESID 777 (K): HA 3.587 3.587 3.697 -0.110 RESID 777 (K): CA 60.436 60.436 59.198 1.238 RESID 777 (K): CB 32.204 32.204 32.084 0.120 RESID 778 (K): N 118.469 118.469 117.386 1.083 RESID 778 (K): HA 3.764 3.764 3.861 -0.097 RESID 778 (K): CA 59.911 59.911 59.006 0.905 RESID 778 (K): CB 33.685 33.685 31.595 2.091 RESID 778 (K): H 8.151 8.151 7.889 0.262 RESID 779 (Q): N 117.975 117.975 118.896 -0.921 RESID 779 (Q): HA 4.013 4.013 4.125 -0.112 RESID 779 (Q): CA 57.909 57.909 58.123 -0.214 RESID 779 (Q): CB 28.560 28.560 28.189 0.371 RESID 779 (Q): H 7.773 7.773 7.724 0.049 RESID 780 (G): N 108.214 108.214 108.687 -0.473 RESID 780 (G): CA 48.011 48.011 47.225 0.786 RESID 780 (G): H 8.273 8.273 8.478 -0.205 RESID 781 (K): N 120.027 120.027 121.562 -1.535 RESID 781 (K): HA 3.089 3.089 3.669 -0.580 RESID 781 (K): CA 60.358 60.358 59.428 0.930 RESID 781 (K): CB 31.686 31.686 31.795 -0.109 RESID 781 (K): H 7.307 7.307 7.121 0.186 RESID 782 (Q): N 117.131 117.131 118.835 -1.704 RESID 782 (Q): HA 3.768 3.768 3.822 -0.054 RESID 782 (Q): CA 59.795 59.795 59.365 0.430 RESID 782 (Q): CB 28.553 28.553 28.543 0.010 RESID 782 (Q): H 7.227 7.227 7.551 -0.324 RESID 783 (E): N 117.958 117.958 119.350 -1.392 RESID 783 (E): HA 4.203 4.203 4.034 0.169 RESID 783 (E): CA 58.964 58.964 59.121 -0.157 RESID 783 (E): CB 28.959 28.959 29.162 -0.203 RESID 783 (E): H 8.896 8.896 8.647 0.249 RESID 784 (A): N 124.176 124.176 122.283 1.893 RESID 784 (A): HA 4.134 4.134 4.034 0.100 RESID 784 (A): CA 55.215 55.215 55.312 -0.097 RESID 784 (A): CB 17.597 17.597 18.443 -0.846 RESID 784 (A): H 8.532 8.532 8.029 0.503 RESID 785 (A): N 121.847 121.847 120.816 1.031 RESID 785 (A): HA 4.042 4.042 4.029 0.013 RESID 785 (A): CA 55.169 55.169 55.276 -0.107 RESID 785 (A): CB 18.393 18.393 18.287 0.106 RESID 785 (A): H 8.402 8.402 8.245 0.157 RESID 786 (D): N 120.625 120.625 119.849 0.776 RESID 786 (D): HA 4.152 4.152 4.249 -0.097 RESID 786 (D): CA 58.171 58.171 57.816 0.354 RESID 786 (D): CB 42.516 42.516 40.948 1.568 RESID 786 (D): H 8.524 8.524 8.301 0.223 RESID 787 (A): N 118.408 118.408 121.697 -3.289 RESID 787 (A): HA 3.976 3.976 4.048 -0.072 RESID 787 (A): CA 55.116 55.116 54.985 0.131 RESID 787 (A): CB 18.270 18.270 18.303 -0.033 RESID 787 (A): H 8.191 8.191 8.221 -0.030 RESID 788 (A): N 118.510 118.510 121.646 -3.136 RESID 788 (A): HA 3.704 3.704 3.926 -0.222 RESID 788 (A): CA 54.893 54.893 54.902 -0.009 RESID 788 (A): CB 18.573 18.573 17.912 0.661 RESID 788 (A): H 7.533 7.533 7.909 -0.376 RESID 789 (L): N 117.413 117.413 118.061 -0.648 RESID 789 (L): HA 3.690 3.690 3.779 -0.089 RESID 789 (L): CA 58.180 58.180 57.565 0.615 RESID 789 (L): CB 42.104 42.104 41.189 0.915 RESID 789 (L): H 8.520 8.520 7.900 0.620 RESID 790 (R): N 116.360 116.360 119.142 -2.782 RESID 790 (R): HA 3.918 3.918 4.052 -0.134 RESID 790 (R): CA 60.803 60.803 58.326 2.477 RESID 790 (R): CB 29.761 29.761 28.977 0.784 RESID 790 (R): H 8.293 8.293 8.120 0.173 RESID 791 (V): N 120.700 120.700 120.191 0.509 RESID 791 (V): HA 3.912 3.912 3.748 0.164 RESID 791 (V): CA 66.484 66.484 66.021 0.463 RESID 791 (V): CB 31.736 31.736 30.988 0.749 RESID 791 (V): H 7.455 7.455 7.816 -0.361 RESID 792 (L): N 120.706 120.706 120.154 0.552 RESID 792 (L): HA 4.032 4.032 3.820 0.212 RESID 792 (L): CA 57.867 57.867 58.251 -0.384 RESID 792 (L): CB 42.247 42.247 41.022 1.226 RESID 792 (L): H 8.007 8.007 7.938 0.069 RESID 793 (I): N 118.876 118.876 118.662 0.214 RESID 793 (I): HA 3.729 3.729 3.633 0.096 RESID 793 (I): CA 65.001 65.001 65.477 -0.476 RESID 793 (I): CB 38.955 38.955 37.501 1.454 RESID 793 (I): H 8.778 8.778 8.598 0.180 RESID 794 (G): N 107.008 107.008 107.258 -0.250 RESID 794 (G): CA 46.633 46.633 47.080 -0.447 RESID 794 (G): H 7.810 7.810 8.278 -0.468 RESID 795 (E): N 119.866 119.866 121.685 -1.819 RESID 795 (E): HA 4.356 4.356 4.057 0.299 RESID 795 (E): CA 57.704 57.704 58.895 -1.191 RESID 795 (E): CB 30.080 30.080 29.640 0.440 RESID 795 (E): H 7.978 7.978 8.563 -0.585 RESID 796 (N): N 118.365 118.365 117.193 1.172 RESID 796 (N): HA 4.782 4.782 4.493 0.289 RESID 796 (N): CA 54.582 54.582 55.847 -1.265 RESID 796 (N): CB 40.045 40.045 38.848 1.197 RESID 796 (N): H 8.053 8.053 8.113 -0.060 RESID 797 (E): N 120.368 120.368 118.641 1.727 RESID 797 (E): HA 4.336 4.336 4.148 0.188 RESID 797 (E): CA 57.624 57.624 58.150 -0.526 RESID 797 (E): CB 30.342 30.342 29.469 0.873 RESID 797 (E): H 8.225 8.225 7.817 0.408 RESID 798 (K): N 120.614 120.614 116.342 4.272 RESID 798 (K): H 8.088 8.088 7.616 0.472 RESID 799 (A): N 124.642 124.642 122.447 2.195 RESID 799 (A): HA 4.441 4.441 4.501 -0.060 RESID 799 (A): CA 52.692 52.692 50.853 1.839 RESID 799 (A): CB 19.617 19.617 20.227 -0.610 RESID 799 (A): H 8.138 8.138 7.245 0.893 RESID 800 (E): N 120.408 120.408 119.785 0.623 RESID 800 (E): HA 4.395 4.395 4.415 -0.020 RESID 800 (E): CA 56.810 56.810 55.802 1.008 RESID 800 (E): CB 30.604 30.604 29.235 1.369 RESID 800 (E): H 8.337 8.337 8.564 -0.227 N HA C CA CB H RESID 715 (K): ----- -0.174 ----- 1.395 -2.051 ----- RESID 716 (I): 2.320 -0.194 ----- 0.244 0.547 -0.047 RESID 717 (G): 0.509 ----- ----- -0.408 ----- -0.144 RESID 718 (E): -1.110 0.140 ----- -0.705 0.622 0.249 RESID 719 (L): -0.812 0.037 ----- 0.179 1.306 0.205 RESID 720 (V): -0.691 0.028 ----- -1.362 0.798 0.282 RESID 721 (R): -0.548 0.175 ----- -0.567 0.150 0.308 RESID 722 (Y): -1.026 0.036 ----- -1.037 0.490 0.365 RESID 723 (L): 3.048 -0.063 ----- 0.828 0.033 -0.004 RESID 724 (N): -0.311 0.015 ----- -0.226 0.092 1.171 RESID 725 (T): -4.373 0.183 ----- -1.394 0.880 0.166 RESID 726 (N): -1.573 0.030 ----- 1.581 -1.961 0.578 RESID 727 (P): ----- -0.306 ----- 0.355 -0.932 ----- RESID 728 (V): -0.370 -0.260 ----- 1.046 0.856 0.329 RESID 729 (G): -2.092 ----- ----- 0.764 ----- -1.227 RESID 730 (G): -0.574 ----- ----- 0.688 ----- 0.686 RESID 731 (L): 0.280 0.002 ----- 0.150 0.640 -0.027 RESID 732 (L): 1.377 0.113 ----- 0.467 -0.696 0.133 RESID 733 (E): 1.362 0.192 ----- 0.681 0.358 0.142 RESID 734 (Y): -0.504 0.124 ----- 0.258 -0.490 -0.082 RESID 735 (A): 1.249 0.092 ----- 1.071 0.367 0.983 RESID 736 (R): 0.618 0.152 ----- 0.817 0.459 0.819 RESID 737 (S): 1.295 -0.166 ----- 0.796 -0.247 -0.027 RESID 738 (H): 1.332 -0.205 ----- 1.104 -0.401 -0.402 RESID 739 (G): -0.129 ----- ----- 1.192 ----- -0.362 RESID 740 (F): -1.898 0.604 ----- -1.768 2.610 0.263 RESID 741 (A): 1.774 0.025 ----- 0.486 -1.050 -0.034 RESID 742 (A): -3.364 -0.108 ----- 0.152 0.589 -0.046 RESID 743 (E): -2.762 -0.135 ----- -0.054 0.835 -0.094 RESID 744 (F): -3.201 -0.132 ----- -0.083 0.808 -0.193 RESID 745 (K): 0.959 -0.254 ----- 0.392 -1.836 0.947 RESID 746 (L): 3.177 0.239 ----- -0.456 -0.903 0.143 RESID 747 (V): 2.946 -0.139 ----- -0.530 0.504 -0.040 RESID 748 (D): -1.179 -0.018 ----- 0.538 3.378 -0.245 RESID 749 (Q): 1.802 0.238 ----- -0.480 0.165 -0.741 RESID 750 (S): -3.639 0.115 ----- -0.160 2.424 -0.094 RESID 751 (G): -5.711 ----- ----- -0.248 ----- 0.497 RESID 752 (P): ----- 0.170 ----- 0.387 0.222 ----- RESID 753 (P): ----- 0.018 ----- 0.309 0.467 ----- RESID 754 (H): -1.930 -0.016 ----- -0.045 0.436 -0.182 RESID 755 (E): 2.807 -0.288 ----- 0.703 -0.294 -0.203 RESID 756 (P): ----- 0.323 ----- 0.524 2.344 ----- RESID 757 (K): -7.218 0.084 ----- 0.099 2.365 0.368 RESID 758 (F): -5.957 0.405 ----- -0.869 3.009 -0.633 RESID 759 (V): -3.055 0.706 ----- -1.330 1.800 -0.514 RESID 760 (Y): -2.429 0.649 ----- -0.323 4.547 -0.276 RESID 761 (Q): -8.139 -0.902 ----- 1.923 -0.392 0.462 RESID 762 (A): -1.677 0.403 ----- 0.338 0.237 0.773 RESID 763 (K): -4.519 0.140 ----- 0.547 2.229 -0.537 RESID 764 (V): -4.045 -0.199 ----- 0.655 4.073 -0.017 RESID 765 (G): 0.610 ----- ----- 0.015 ----- 0.272 RESID 766 (G): ----- ----- ----- 0.683 ----- ----- RESID 767 (R): -2.750 -0.328 ----- 1.690 0.853 0.050 RESID 768 (W): -5.145 -0.492 ----- -0.022 0.887 -0.805 RESID 769 (F): -6.603 -0.021 ----- 2.183 -0.860 -1.340 RESID 770 (P): ----- 0.010 ----- 2.558 -0.001 ----- RESID 771 (A): 3.740 0.042 ----- -0.069 0.297 0.906 RESID 772 (V): -3.195 0.064 ----- -0.489 0.597 -0.090 RESID 773 (C): 0.068 -0.142 ----- -0.216 -0.187 0.296 RESID 774 (A): -3.299 -0.064 ----- 0.065 1.631 0.320 RESID 775 (H): ----- 0.380 ----- 1.055 0.748 ----- RESID 776 (S): -2.952 0.074 ----- 0.297 ----- -0.079 RESID 777 (K): ----- -0.110 ----- 1.238 0.120 ----- RESID 778 (K): 1.083 -0.097 ----- 0.905 2.091 0.262 RESID 779 (Q): -0.921 -0.112 ----- -0.214 0.371 0.049 RESID 780 (G): -0.473 ----- ----- 0.786 ----- -0.205 RESID 781 (K): -1.535 -0.580 ----- 0.930 -0.109 0.186 RESID 782 (Q): -1.704 -0.054 ----- 0.430 0.010 -0.324 RESID 783 (E): -1.392 0.169 ----- -0.157 -0.203 0.249 RESID 784 (A): 1.893 0.100 ----- -0.097 -0.846 0.503 RESID 785 (A): 1.031 0.013 ----- -0.107 0.106 0.157 RESID 786 (D): 0.776 -0.097 ----- 0.354 1.568 0.223 RESID 787 (A): -3.289 -0.072 ----- 0.131 -0.033 -0.030 RESID 788 (A): -3.136 -0.222 ----- -0.009 0.661 -0.376 RESID 789 (L): -0.648 -0.089 ----- 0.615 0.915 0.620 RESID 790 (R): -2.782 -0.134 ----- 2.477 0.784 0.173 RESID 791 (V): 0.509 0.164 ----- 0.463 0.749 -0.361 RESID 792 (L): 0.552 0.212 ----- -0.384 1.226 0.069 RESID 793 (I): 0.214 0.096 ----- -0.476 1.454 0.180 RESID 794 (G): -0.250 ----- ----- -0.447 ----- -0.468 RESID 795 (E): -1.819 0.299 ----- -1.191 0.440 -0.585 RESID 796 (N): 1.172 0.289 ----- -1.265 1.197 -0.060 RESID 797 (E): 1.727 0.188 ----- -0.526 0.873 0.408 RESID 798 (K): 4.272 ----- ----- ----- ----- 0.472 RESID 799 (A): 2.195 -0.060 ----- 1.839 -0.610 0.893 RESID 800 (E): 0.623 -0.020 ----- 1.008 1.369 -0.227 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 78 Average Difference: 0.871 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 95 Average Difference: -0.008 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 86 Average Difference: -0.283 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 76 Average Difference: -0.603 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 78 Average Difference: -0.062 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 713 (V): N 120.649 120.649 120.599 0.050 RESID 713 (V): HA 4.120 4.120 3.919 0.201 RESID 713 (V): CA 63.009 63.009 61.976 1.033 RESID 713 (V): CB 32.747 32.747 32.153 0.594 RESID 713 (V): H 8.051 8.051 7.723 0.328 RESID 715 (K): HA 4.481 4.481 4.533 -0.052 RESID 715 (K): CA 56.754 56.754 55.500 1.254 RESID 715 (K): CB 33.015 33.015 32.425 0.591 RESID 716 (I): N 121.593 121.593 118.932 2.661 RESID 716 (I): HA 4.099 4.099 4.098 0.001 RESID 716 (I): CA 62.829 62.829 61.997 0.832 RESID 716 (I): CB 38.166 38.166 36.734 1.432 RESID 716 (I): H 8.406 8.406 8.209 0.197 RESID 717 (G): N 108.628 108.628 107.951 0.677 RESID 717 (G): CA 46.674 46.674 46.807 -0.133 RESID 717 (G): H 8.476 8.476 8.606 -0.130 RESID 718 (E): N 119.944 119.944 121.543 -1.599 RESID 718 (E): HA 4.277 4.277 4.096 0.181 RESID 718 (E): CA 58.187 58.187 58.581 -0.395 RESID 718 (E): CB 30.037 30.037 28.981 1.056 RESID 718 (E): H 8.055 8.055 7.848 0.207 RESID 719 (L): N 118.538 118.538 119.114 -0.576 RESID 719 (L): HA 4.378 4.378 4.393 -0.015 RESID 719 (L): CA 57.342 57.342 56.578 0.764 RESID 719 (L): CB 42.040 42.040 40.755 1.286 RESID 719 (L): H 8.098 8.098 7.683 0.415 RESID 720 (V): N 117.613 117.613 119.116 -1.503 RESID 720 (V): HA 3.704 3.704 3.646 0.058 RESID 720 (V): CA 65.619 65.619 66.750 -1.131 RESID 720 (V): CB 31.924 31.924 31.273 0.651 RESID 720 (V): H 7.838 7.838 7.540 0.298 RESID 721 (R): N 118.905 118.905 119.532 -0.627 RESID 721 (R): HA 4.179 4.179 3.930 0.249 RESID 721 (R): CA 58.420 58.420 59.620 -1.200 RESID 721 (R): CB 29.587 29.587 29.676 -0.089 RESID 721 (R): H 7.614 7.614 7.682 -0.068 RESID 722 (Y): N 117.574 117.574 117.487 0.087 RESID 722 (Y): HA 4.349 4.349 4.364 -0.015 RESID 722 (Y): CA 60.065 60.065 60.192 -0.127 RESID 722 (Y): CB 38.831 38.831 38.144 0.687 RESID 722 (Y): H 7.885 7.885 7.188 0.697 RESID 723 (L): N 120.520 120.520 116.933 3.587 RESID 723 (L): HA 3.995 3.995 4.089 -0.094 RESID 723 (L): CA 57.555 57.555 56.529 1.026 RESID 723 (L): CB 42.038 42.038 41.959 0.078 RESID 723 (L): H 7.794 7.794 7.671 0.123 RESID 724 (N): N 115.161 115.161 115.340 -0.179 RESID 724 (N): HA 4.612 4.612 4.748 -0.136 RESID 724 (N): CA 55.237 55.237 55.323 -0.086 RESID 724 (N): CB 39.277 39.277 39.486 -0.209 RESID 724 (N): H 8.892 8.892 7.701 1.191 RESID 725 (T): N 110.273 110.273 115.433 -5.160 RESID 725 (T): HA 4.527 4.527 4.347 0.180 RESID 725 (T): CA 62.903 62.903 64.752 -1.849 RESID 725 (T): CB 70.619 70.619 69.644 0.975 RESID 725 (T): H 7.874 7.874 8.032 -0.158 RESID 726 (N): N 117.048 117.048 117.601 -0.553 RESID 726 (N): HA 5.139 5.139 5.103 0.036 RESID 726 (N): CA 51.838 51.838 50.674 1.164 RESID 726 (N): CB 37.907 37.907 39.662 -1.755 RESID 726 (N): H 8.613 8.613 7.951 0.662 RESID 727 (P): HA 4.064 4.064 4.371 -0.307 RESID 727 (P): CA 65.509 65.509 65.197 0.312 RESID 727 (P): CB 31.445 31.445 32.571 -1.126 RESID 728 (V): N 118.643 118.643 118.463 0.180 RESID 728 (V): HA 3.400 3.400 3.608 -0.208 RESID 728 (V): CA 67.566 67.566 66.458 1.108 RESID 728 (V): CB 31.426 31.426 30.954 0.472 RESID 728 (V): H 8.182 8.182 7.613 0.569 RESID 729 (G): N 105.307 105.307 106.621 -1.314 RESID 729 (G): CA 47.650 47.650 46.898 0.752 RESID 729 (G): H 7.297 7.297 7.938 -0.641 RESID 730 (G): N 109.038 109.038 109.401 -0.363 RESID 730 (G): CA 46.692 46.692 45.936 0.756 RESID 730 (G): H 8.080 8.080 7.151 0.929 RESID 731 (L): N 123.822 123.822 123.559 0.263 RESID 731 (L): HA 4.036 4.036 4.056 -0.020 RESID 731 (L): CA 57.596 57.596 57.383 0.214 RESID 731 (L): CB 42.215 42.215 41.515 0.700 RESID 731 (L): H 8.287 8.287 8.381 -0.094 RESID 732 (L): N 118.759 118.759 118.101 0.658 RESID 732 (L): HA 4.086 4.086 3.905 0.181 RESID 732 (L): CA 58.508 58.508 58.335 0.173 RESID 732 (L): CB 40.983 40.983 41.695 -0.712 RESID 732 (L): H 8.412 8.412 8.191 0.221 RESID 733 (E): N 121.155 121.155 119.205 1.950 RESID 733 (E): HA 4.273 4.273 3.997 0.276 RESID 733 (E): CA 59.073 59.073 58.807 0.266 RESID 733 (E): CB 28.980 28.980 29.157 -0.177 RESID 733 (E): H 8.003 8.003 7.890 0.113 RESID 734 (Y): N 122.518 122.518 122.998 -0.480 RESID 734 (Y): HA 4.181 4.181 3.981 0.200 RESID 734 (Y): CA 61.959 61.959 61.556 0.403 RESID 734 (Y): CB 37.844 37.844 38.350 -0.506 RESID 734 (Y): H 8.419 8.419 8.424 -0.005 RESID 735 (A): N 122.353 122.353 121.331 1.022 RESID 735 (A): HA 3.812 3.812 3.790 0.022 RESID 735 (A): CA 56.172 56.172 54.970 1.202 RESID 735 (A): CB 18.833 18.833 18.610 0.223 RESID 735 (A): H 8.777 8.777 7.766 1.011 RESID 736 (R): N 118.852 118.852 117.972 0.880 RESID 736 (R): HA 4.173 4.173 4.025 0.148 RESID 736 (R): CA 59.523 59.523 58.736 0.787 RESID 736 (R): CB 30.156 30.156 29.730 0.426 RESID 736 (R): H 8.570 8.570 8.113 0.458 RESID 737 (S): N 115.125 115.125 113.649 1.476 RESID 737 (S): HA 4.149 4.149 4.359 -0.210 RESID 737 (S): CA 61.300 61.300 60.412 0.888 RESID 737 (S): CB 63.166 63.166 63.479 -0.313 RESID 737 (S): H 8.257 8.257 8.040 0.217 RESID 738 (H): N 117.591 117.591 116.469 1.122 RESID 738 (H): HA 4.340 4.340 4.488 -0.148 RESID 738 (H): CA 57.008 57.008 55.939 1.069 RESID 738 (H): CB 30.530 30.530 30.675 -0.145 RESID 738 (H): H 7.300 7.300 7.688 -0.388 RESID 739 (G): N 107.604 107.604 107.583 0.021 RESID 739 (G): CA 46.131 46.131 44.809 1.321 RESID 739 (G): H 7.638 7.638 8.055 -0.417 RESID 740 (F): N 118.114 118.114 119.820 -1.706 RESID 740 (F): HA 5.187 5.187 4.598 0.589 RESID 740 (F): CA 54.403 54.403 56.356 -1.953 RESID 740 (F): CB 42.982 42.982 40.258 2.724 RESID 740 (F): H 8.138 8.138 7.655 0.483 RESID 741 (A): N 122.577 122.577 121.645 0.932 RESID 741 (A): HA 4.655 4.655 4.568 0.087 RESID 741 (A): CA 51.271 51.271 50.751 0.520 RESID 741 (A): CB 19.976 19.976 21.047 -1.071 RESID 741 (A): H 8.550 8.550 8.578 -0.028 RESID 742 (A): N 124.016 124.016 127.730 -3.714 RESID 742 (A): HA 4.906 4.906 4.677 0.229 RESID 742 (A): CA 51.029 51.029 51.020 0.009 RESID 742 (A): CB 20.360 20.360 19.294 1.066 RESID 742 (A): H 8.511 8.511 8.610 -0.099 RESID 743 (E): N 120.968 120.968 124.421 -3.453 RESID 743 (E): HA 4.550 4.550 4.655 -0.105 RESID 743 (E): CA 54.766 54.766 54.739 0.028 RESID 743 (E): CB 33.989 33.989 32.720 1.269 RESID 743 (E): H 8.628 8.628 8.553 0.075 RESID 744 (F): N 120.078 120.078 123.529 -3.451 RESID 744 (F): HA 4.815 4.815 4.936 -0.121 RESID 744 (F): CA 57.171 57.171 57.173 -0.002 RESID 744 (F): CB 40.375 40.375 40.073 0.302 RESID 744 (F): H 8.792 8.792 8.995 -0.203 RESID 745 (K): N 124.937 124.937 123.659 1.278 RESID 745 (K): HA 4.593 4.593 4.816 -0.223 RESID 745 (K): CA 55.070 55.070 53.909 1.161 RESID 745 (K): CB 33.545 33.545 35.765 -2.220 RESID 745 (K): H 9.180 9.180 8.187 0.993 RESID 746 (L): N 129.002 129.002 125.106 3.896 RESID 746 (L): HA 3.924 3.924 3.751 0.173 RESID 746 (L): CA 54.698 54.698 54.865 -0.167 RESID 746 (L): CB 40.579 40.579 41.804 -1.225 RESID 746 (L): H 8.687 8.687 8.499 0.188 RESID 747 (V): N 131.114 131.114 127.744 3.370 RESID 747 (V): HA 3.745 3.745 3.947 -0.202 RESID 747 (V): CA 64.134 64.134 64.766 -0.632 RESID 747 (V): CB 32.971 32.971 32.671 0.300 RESID 747 (V): H 9.033 9.033 8.927 0.106 RESID 748 (D): N 113.346 113.346 116.354 -3.008 RESID 748 (D): HA 4.784 4.784 4.868 -0.084 RESID 748 (D): CA 54.334 54.334 53.595 0.739 RESID 748 (D): CB 46.191 46.191 43.559 2.632 RESID 748 (D): H 7.426 7.426 7.574 -0.148 RESID 749 (Q): N 120.867 120.867 122.710 -1.843 RESID 749 (Q): HA 5.070 5.070 4.919 0.151 RESID 749 (Q): CA 54.603 54.603 55.069 -0.466 RESID 749 (Q): CB 31.923 31.923 30.469 1.454 RESID 749 (Q): H 7.647 7.647 8.539 -0.892 RESID 750 (S): N 119.661 119.661 122.544 -2.883 RESID 750 (S): HA 4.791 4.791 4.611 0.180 RESID 750 (S): CA 57.575 57.575 57.092 0.483 RESID 750 (S): CB 65.910 65.910 62.700 3.210 RESID 750 (S): H 8.891 8.891 8.135 0.756 RESID 751 (G): N 106.531 106.531 110.671 -4.140 RESID 751 (G): CA 44.214 44.214 42.934 1.280 RESID 751 (G): H 8.183 8.183 7.458 0.725 RESID 752 (P): HA 4.848 4.848 4.585 0.263 RESID 752 (P): CA 61.538 61.538 61.536 0.002 RESID 752 (P): CB 30.898 30.898 30.879 0.019 RESID 753 (P): HA 4.226 4.226 4.246 -0.020 RESID 753 (P): CA 65.345 65.345 64.995 0.350 RESID 753 (P): CB 31.907 31.907 31.517 0.390 RESID 754 (H): N 109.780 109.780 113.671 -3.891 RESID 754 (H): HA 4.758 4.758 4.662 0.096 RESID 754 (H): CA 56.229 56.229 56.771 -0.542 RESID 754 (H): CB 30.494 30.494 30.215 0.279 RESID 754 (H): H 7.707 7.707 8.203 -0.496 RESID 755 (E): N 122.843 122.843 120.446 2.397 RESID 755 (E): HA 4.612 4.612 4.625 -0.013 RESID 755 (E): CA 54.649 54.649 53.337 1.312 RESID 755 (E): CB 30.813 30.813 30.587 0.226 RESID 755 (E): H 7.404 7.404 6.957 0.447 RESID 756 (P): HA 4.617 4.617 4.047 0.570 RESID 756 (P): CA 63.116 63.116 63.213 -0.097 RESID 756 (P): CB 33.251 33.251 31.020 2.231 RESID 757 (K): N 119.032 119.032 122.784 -3.752 RESID 757 (K): HA 4.604 4.604 4.611 -0.007 RESID 757 (K): CA 55.644 55.644 55.131 0.513 RESID 757 (K): CB 35.196 35.196 34.448 0.748 RESID 757 (K): H 8.195 8.195 7.437 0.758 RESID 758 (F): N 120.288 120.288 124.330 -4.042 RESID 758 (F): HA 5.040 5.040 4.735 0.305 RESID 758 (F): CA 56.816 56.816 56.739 0.077 RESID 758 (F): CB 43.300 43.300 41.990 1.310 RESID 758 (F): H 8.844 8.844 9.248 -0.404 RESID 759 (V): N 121.385 121.385 123.189 -1.804 RESID 759 (V): HA 5.392 5.392 4.802 0.590 RESID 759 (V): CA 60.650 60.650 62.068 -1.418 RESID 759 (V): CB 33.238 33.238 31.672 1.566 RESID 759 (V): H 8.609 8.609 9.312 -0.703 RESID 760 (Y): N 126.374 126.374 128.569 -2.195 RESID 760 (Y): HA 5.797 5.797 5.392 0.405 RESID 760 (Y): CA 56.920 56.920 56.618 0.302 RESID 760 (Y): CB 46.853 46.853 42.599 4.254 RESID 760 (Y): H 8.903 8.903 9.478 -0.575 RESID 761 (Q): N 115.228 115.228 122.081 -6.853 RESID 761 (Q): HA 4.824 4.824 5.749 -0.925 RESID 761 (Q): CA 55.526 55.526 53.606 1.920 RESID 761 (Q): CB 33.318 33.318 33.814 -0.496 RESID 761 (Q): H 9.016 9.016 8.426 0.590 RESID 762 (A): N 128.023 128.023 129.745 -1.722 RESID 762 (A): HA 5.181 5.181 4.701 0.480 RESID 762 (A): CA 50.875 50.875 50.490 0.385 RESID 762 (A): CB 20.151 20.151 19.539 0.612 RESID 762 (A): H 9.500 9.500 8.553 0.947 RESID 763 (K): N 122.022 122.022 127.380 -5.358 RESID 763 (K): HA 4.864 4.864 4.500 0.364 RESID 763 (K): CA 55.145 55.145 55.000 0.145 RESID 763 (K): CB 36.456 36.456 33.081 3.374 RESID 763 (K): H 8.347 8.347 8.759 -0.412 RESID 764 (V): N 123.980 123.980 127.932 -3.952 RESID 764 (V): HA 4.627 4.627 4.873 -0.246 RESID 764 (V): CA 60.966 60.966 60.891 0.075 RESID 764 (V): CB 34.820 34.820 31.015 3.805 RESID 764 (V): H 8.703 8.703 8.502 0.201 RESID 765 (G): N 119.292 119.292 118.354 0.938 RESID 765 (G): CA 46.623 46.623 46.379 0.244 RESID 765 (G): H 9.151 9.151 8.958 0.193 RESID 766 (G): CA 45.190 45.190 44.255 0.935 RESID 767 (R): N 119.571 119.571 121.752 -2.181 RESID 767 (R): HA 4.393 4.393 4.735 -0.342 RESID 767 (R): CA 55.349 55.349 54.100 1.249 RESID 767 (R): CB 32.319 32.319 32.595 -0.276 RESID 767 (R): H 7.595 7.595 7.559 0.036 RESID 768 (W): N 122.976 122.976 126.667 -3.691 RESID 768 (W): HA 4.570 4.570 4.908 -0.338 RESID 768 (W): CA 56.466 56.466 56.085 0.381 RESID 768 (W): CB 30.218 30.218 29.030 1.188 RESID 768 (W): H 8.056 8.056 8.899 -0.843 RESID 769 (F): N 116.997 116.997 123.344 -6.347 RESID 769 (F): HA 4.750 4.750 4.842 -0.092 RESID 769 (F): CA 57.729 57.729 55.210 2.519 RESID 769 (F): CB 39.297 39.297 40.640 -1.343 RESID 769 (F): H 7.532 7.532 8.737 -1.205 RESID 770 (P): HA 4.724 4.724 4.726 -0.002 RESID 770 (P): CA 64.299 64.299 61.665 2.634 RESID 770 (P): CB 33.775 33.775 33.841 -0.066 RESID 771 (A): N 125.979 125.979 122.351 3.628 RESID 771 (A): HA 5.234 5.234 5.102 0.132 RESID 771 (A): CA 50.642 50.642 50.995 -0.353 RESID 771 (A): CB 19.655 19.655 19.393 0.262 RESID 771 (A): H 9.069 9.069 8.171 0.898 RESID 772 (V): N 113.901 113.901 118.213 -4.312 RESID 772 (V): HA 4.811 4.811 4.762 0.049 RESID 772 (V): CA 59.149 59.149 59.559 -0.410 RESID 772 (V): CB 35.246 35.246 35.242 0.004 RESID 772 (V): H 9.024 9.024 9.068 -0.044 RESID 773 (C): N 119.222 119.222 118.472 0.750 RESID 773 (C): HA 5.607 5.607 5.734 -0.127 RESID 773 (C): CA 56.758 56.758 56.790 -0.032 RESID 773 (C): CB 29.841 29.841 30.880 -1.039 RESID 773 (C): H 8.597 8.597 8.300 0.297 RESID 774 (A): N 124.328 124.328 126.283 -1.955 RESID 774 (A): HA 4.803 4.803 4.784 0.019 RESID 774 (A): CA 51.231 51.231 50.713 0.518 RESID 774 (A): CB 24.125 24.125 22.428 1.697 RESID 774 (A): H 9.238 9.238 8.765 0.473 RESID 775 (H): HA 5.256 5.256 4.608 0.648 RESID 775 (H): CA 56.529 56.529 55.784 0.745 RESID 775 (H): CB 30.133 30.133 29.559 0.574 RESID 776 (S): N 110.366 110.366 112.261 -1.895 RESID 776 (S): HA 4.766 4.766 4.689 0.077 RESID 776 (S): CA 57.029 57.029 56.155 0.874 RESID 776 (S): H 7.550 7.550 7.257 0.293 RESID 777 (K): HA 3.587 3.587 3.820 -0.233 RESID 777 (K): CA 60.436 60.436 59.658 0.778 RESID 777 (K): CB 32.204 32.204 32.126 0.078 RESID 778 (K): N 118.469 118.469 118.954 -0.485 RESID 778 (K): HA 3.764 3.764 3.895 -0.131 RESID 778 (K): CA 59.911 59.911 59.361 0.550 RESID 778 (K): CB 33.685 33.685 32.082 1.603 RESID 778 (K): H 8.151 8.151 7.901 0.250 RESID 779 (Q): N 117.975 117.975 117.249 0.726 RESID 779 (Q): HA 4.013 4.013 3.996 0.017 RESID 779 (Q): CA 57.909 57.909 58.698 -0.789 RESID 779 (Q): CB 28.560 28.560 28.300 0.260 RESID 779 (Q): H 7.773 7.773 8.268 -0.495 RESID 780 (G): N 108.214 108.214 108.015 0.199 RESID 780 (G): CA 48.011 48.011 47.010 1.001 RESID 780 (G): H 8.273 8.273 8.483 -0.210 RESID 781 (K): N 120.027 120.027 121.764 -1.737 RESID 781 (K): HA 3.089 3.089 3.740 -0.651 RESID 781 (K): CA 60.358 60.358 59.670 0.688 RESID 781 (K): CB 31.686 31.686 31.837 -0.151 RESID 781 (K): H 7.307 7.307 7.155 0.152 RESID 782 (Q): N 117.131 117.131 118.460 -1.329 RESID 782 (Q): HA 3.768 3.768 3.889 -0.121 RESID 782 (Q): CA 59.795 59.795 59.238 0.557 RESID 782 (Q): CB 28.553 28.553 28.598 -0.045 RESID 782 (Q): H 7.227 7.227 7.495 -0.268 RESID 783 (E): N 117.958 117.958 119.647 -1.689 RESID 783 (E): HA 4.203 4.203 4.030 0.173 RESID 783 (E): CA 58.964 58.964 59.194 -0.230 RESID 783 (E): CB 28.959 28.959 29.190 -0.231 RESID 783 (E): H 8.896 8.896 8.679 0.217 RESID 784 (A): N 124.176 124.176 122.456 1.720 RESID 784 (A): HA 4.134 4.134 4.047 0.087 RESID 784 (A): CA 55.215 55.215 55.395 -0.180 RESID 784 (A): CB 17.597 17.597 18.483 -0.886 RESID 784 (A): H 8.532 8.532 8.119 0.413 RESID 785 (A): N 121.847 121.847 120.393 1.454 RESID 785 (A): HA 4.042 4.042 3.996 0.046 RESID 785 (A): CA 55.169 55.169 55.221 -0.052 RESID 785 (A): CB 18.393 18.393 18.224 0.169 RESID 785 (A): H 8.402 8.402 8.135 0.267 RESID 786 (D): N 120.625 120.625 120.054 0.571 RESID 786 (D): HA 4.152 4.152 4.268 -0.116 RESID 786 (D): CA 58.171 58.171 57.790 0.381 RESID 786 (D): CB 42.516 42.516 40.896 1.620 RESID 786 (D): H 8.524 8.524 8.232 0.292 RESID 787 (A): N 118.408 118.408 121.694 -3.286 RESID 787 (A): HA 3.976 3.976 4.089 -0.113 RESID 787 (A): CA 55.116 55.116 54.897 0.219 RESID 787 (A): CB 18.270 18.270 18.371 -0.101 RESID 787 (A): H 8.191 8.191 8.082 0.109 RESID 788 (A): N 118.510 118.510 121.832 -3.322 RESID 788 (A): HA 3.704 3.704 4.050 -0.346 RESID 788 (A): CA 54.893 54.893 55.009 -0.116 RESID 788 (A): CB 18.573 18.573 17.951 0.622 RESID 788 (A): H 7.533 7.533 8.083 -0.550 RESID 789 (L): N 117.413 117.413 118.273 -0.860 RESID 789 (L): HA 3.690 3.690 3.823 -0.133 RESID 789 (L): CA 58.180 58.180 57.651 0.529 RESID 789 (L): CB 42.104 42.104 41.312 0.792 RESID 789 (L): H 8.520 8.520 7.892 0.628 RESID 790 (R): N 116.360 116.360 119.019 -2.659 RESID 790 (R): HA 3.918 3.918 4.040 -0.122 RESID 790 (R): CA 60.803 60.803 58.574 2.229 RESID 790 (R): CB 29.761 29.761 29.221 0.540 RESID 790 (R): H 8.293 8.293 7.888 0.405 RESID 791 (V): N 120.700 120.700 120.371 0.329 RESID 791 (V): HA 3.912 3.912 3.635 0.277 RESID 791 (V): CA 66.484 66.484 66.464 0.020 RESID 791 (V): CB 31.736 31.736 31.546 0.190 RESID 791 (V): H 7.455 7.455 7.989 -0.534 RESID 792 (L): N 120.706 120.706 119.910 0.796 RESID 792 (L): HA 4.032 4.032 3.851 0.181 RESID 792 (L): CA 57.867 57.867 58.055 -0.188 RESID 792 (L): CB 42.247 42.247 41.157 1.091 RESID 792 (L): H 8.007 8.007 7.900 0.107 RESID 793 (I): N 118.876 118.876 118.595 0.281 RESID 793 (I): HA 3.729 3.729 3.632 0.097 RESID 793 (I): CA 65.001 65.001 65.520 -0.519 RESID 793 (I): CB 38.955 38.955 37.429 1.526 RESID 793 (I): H 8.778 8.778 8.630 0.148 RESID 794 (G): N 107.008 107.008 107.609 -0.601 RESID 794 (G): CA 46.633 46.633 47.249 -0.616 RESID 794 (G): H 7.810 7.810 8.274 -0.464 RESID 795 (E): N 119.866 119.866 121.949 -2.083 RESID 795 (E): HA 4.356 4.356 4.002 0.354 RESID 795 (E): CA 57.704 57.704 59.002 -1.298 RESID 795 (E): CB 30.080 30.080 29.553 0.527 RESID 795 (E): H 7.978 7.978 8.372 -0.394 RESID 796 (N): N 118.365 118.365 116.593 1.772 RESID 796 (N): HA 4.782 4.782 4.565 0.217 RESID 796 (N): CA 54.582 54.582 55.797 -1.215 RESID 796 (N): CB 40.045 40.045 38.894 1.151 RESID 796 (N): H 8.053 8.053 7.862 0.191 RESID 797 (E): N 120.368 120.368 120.785 -0.417 RESID 797 (E): HA 4.336 4.336 4.043 0.293 RESID 797 (E): CA 57.624 57.624 59.315 -1.691 RESID 797 (E): CB 30.342 30.342 29.759 0.583 RESID 797 (E): H 8.225 8.225 8.322 -0.097 RESID 798 (K): N 120.614 120.614 117.657 2.957 RESID 798 (K): H 8.088 8.088 8.287 -0.199 RESID 799 (A): N 124.642 124.642 121.568 3.074 RESID 799 (A): HA 4.441 4.441 4.304 0.137 RESID 799 (A): CA 52.692 52.692 53.892 -1.200 RESID 799 (A): CB 19.617 19.617 19.117 0.500 RESID 799 (A): H 8.138 8.138 7.411 0.727 RESID 800 (E): N 120.408 120.408 117.901 2.507 RESID 800 (E): HA 4.395 4.395 4.306 0.089 RESID 800 (E): CA 56.810 56.810 55.876 0.934 RESID 800 (E): CB 30.604 30.604 29.749 0.855 RESID 800 (E): H 8.337 8.337 8.221 0.116 N HA C CA CB H RESID 715 (K): ----- -0.052 ----- 1.254 0.591 ----- RESID 716 (I): 2.661 0.001 ----- 0.832 1.432 0.197 RESID 717 (G): 0.677 ----- ----- -0.133 ----- -0.130 RESID 718 (E): -1.599 0.181 ----- -0.395 1.056 0.207 RESID 719 (L): -0.576 -0.015 ----- 0.764 1.286 0.415 RESID 720 (V): -1.503 0.058 ----- -1.131 0.651 0.298 RESID 721 (R): -0.627 0.249 ----- -1.200 -0.089 -0.068 RESID 722 (Y): 0.087 -0.015 ----- -0.127 0.687 0.697 RESID 723 (L): 3.587 -0.094 ----- 1.026 0.078 0.123 RESID 724 (N): -0.179 -0.136 ----- -0.086 -0.209 1.191 RESID 725 (T): -5.160 0.180 ----- -1.849 0.975 -0.158 RESID 726 (N): -0.553 0.036 ----- 1.164 -1.755 0.662 RESID 727 (P): ----- -0.307 ----- 0.312 -1.126 ----- RESID 728 (V): 0.180 -0.208 ----- 1.108 0.472 0.569 RESID 729 (G): -1.314 ----- ----- 0.752 ----- -0.641 RESID 730 (G): -0.363 ----- ----- 0.756 ----- 0.929 RESID 731 (L): 0.263 -0.020 ----- 0.214 0.700 -0.094 RESID 732 (L): 0.658 0.181 ----- 0.173 -0.712 0.221 RESID 733 (E): 1.950 0.276 ----- 0.266 -0.177 0.113 RESID 734 (Y): -0.480 0.200 ----- 0.403 -0.506 -0.005 RESID 735 (A): 1.022 0.022 ----- 1.202 0.223 1.011 RESID 736 (R): 0.880 0.148 ----- 0.787 0.426 0.458 RESID 737 (S): 1.476 -0.210 ----- 0.888 -0.313 0.217 RESID 738 (H): 1.122 -0.148 ----- 1.069 -0.145 -0.388 RESID 739 (G): 0.021 ----- ----- 1.321 ----- -0.417 RESID 740 (F): -1.706 0.589 ----- -1.953 2.724 0.483 RESID 741 (A): 0.932 0.087 ----- 0.520 -1.071 -0.028 RESID 742 (A): -3.714 0.229 ----- 0.009 1.066 -0.099 RESID 743 (E): -3.453 -0.105 ----- 0.028 1.269 0.075 RESID 744 (F): -3.451 -0.121 ----- -0.002 0.302 -0.203 RESID 745 (K): 1.278 -0.223 ----- 1.161 -2.220 0.993 RESID 746 (L): 3.896 0.173 ----- -0.167 -1.225 0.188 RESID 747 (V): 3.370 -0.202 ----- -0.632 0.300 0.106 RESID 748 (D): -3.008 -0.084 ----- 0.739 2.632 -0.148 RESID 749 (Q): -1.843 0.151 ----- -0.466 1.454 -0.892 RESID 750 (S): -2.883 0.180 ----- 0.483 3.210 0.756 RESID 751 (G): -4.140 ----- ----- 1.280 ----- 0.725 RESID 752 (P): ----- 0.263 ----- 0.002 0.019 ----- RESID 753 (P): ----- -0.020 ----- 0.350 0.390 ----- RESID 754 (H): -3.891 0.096 ----- -0.542 0.279 -0.496 RESID 755 (E): 2.397 -0.013 ----- 1.312 0.226 0.447 RESID 756 (P): ----- 0.570 ----- -0.097 2.231 ----- RESID 757 (K): -3.752 -0.007 ----- 0.513 0.748 0.758 RESID 758 (F): -4.042 0.305 ----- 0.077 1.310 -0.404 RESID 759 (V): -1.804 0.590 ----- -1.418 1.566 -0.703 RESID 760 (Y): -2.195 0.405 ----- 0.302 4.254 -0.575 RESID 761 (Q): -6.853 -0.925 ----- 1.920 -0.496 0.590 RESID 762 (A): -1.722 0.480 ----- 0.385 0.612 0.947 RESID 763 (K): -5.358 0.364 ----- 0.145 3.374 -0.412 RESID 764 (V): -3.952 -0.246 ----- 0.075 3.805 0.201 RESID 765 (G): 0.938 ----- ----- 0.244 ----- 0.193 RESID 766 (G): ----- ----- ----- 0.935 ----- ----- RESID 767 (R): -2.181 -0.342 ----- 1.249 -0.276 0.036 RESID 768 (W): -3.691 -0.338 ----- 0.381 1.188 -0.843 RESID 769 (F): -6.347 -0.092 ----- 2.519 -1.343 -1.205 RESID 770 (P): ----- -0.002 ----- 2.634 -0.066 ----- RESID 771 (A): 3.628 0.132 ----- -0.353 0.262 0.898 RESID 772 (V): -4.312 0.049 ----- -0.410 0.004 -0.044 RESID 773 (C): 0.750 -0.127 ----- -0.032 -1.039 0.297 RESID 774 (A): -1.955 0.019 ----- 0.518 1.697 0.473 RESID 775 (H): ----- 0.648 ----- 0.745 0.574 ----- RESID 776 (S): -1.895 0.077 ----- 0.874 ----- 0.293 RESID 777 (K): ----- -0.233 ----- 0.778 0.078 ----- RESID 778 (K): -0.485 -0.131 ----- 0.550 1.603 0.250 RESID 779 (Q): 0.726 0.017 ----- -0.789 0.260 -0.495 RESID 780 (G): 0.199 ----- ----- 1.001 ----- -0.210 RESID 781 (K): -1.737 -0.651 ----- 0.688 -0.151 0.152 RESID 782 (Q): -1.329 -0.121 ----- 0.557 -0.045 -0.268 RESID 783 (E): -1.689 0.173 ----- -0.230 -0.231 0.217 RESID 784 (A): 1.720 0.087 ----- -0.180 -0.886 0.413 RESID 785 (A): 1.454 0.046 ----- -0.052 0.169 0.267 RESID 786 (D): 0.571 -0.116 ----- 0.381 1.620 0.292 RESID 787 (A): -3.286 -0.113 ----- 0.219 -0.101 0.109 RESID 788 (A): -3.322 -0.346 ----- -0.116 0.622 -0.550 RESID 789 (L): -0.860 -0.133 ----- 0.529 0.792 0.628 RESID 790 (R): -2.659 -0.122 ----- 2.229 0.540 0.405 RESID 791 (V): 0.329 0.277 ----- 0.020 0.190 -0.534 RESID 792 (L): 0.796 0.181 ----- -0.188 1.091 0.107 RESID 793 (I): 0.281 0.097 ----- -0.519 1.526 0.148 RESID 794 (G): -0.601 ----- ----- -0.616 ----- -0.464 RESID 795 (E): -2.083 0.354 ----- -1.298 0.527 -0.394 RESID 796 (N): 1.772 0.217 ----- -1.215 1.151 0.191 RESID 797 (E): -0.417 0.293 ----- -1.691 0.583 -0.097 RESID 798 (K): 2.957 ----- ----- ----- ----- -0.199 RESID 799 (A): 3.074 0.137 ----- -1.200 0.500 0.727 RESID 800 (E): 2.507 0.089 ----- 0.934 0.855 0.116 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 78 Average Difference: 0.779 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 95 Average Difference: -0.023 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 86 Average Difference: -0.274 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 76 Average Difference: -0.560 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 78 Average Difference: -0.115 +/- 0.486 ppm