For BMRB entry 19423: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.595 0.031 RESID 662 (H): CA 56.778 56.778 57.519 -0.741 RESID 662 (H): CB 31.154 31.154 30.873 0.281 RESID 663 (M): HA 4.393 4.393 4.551 -0.158 RESID 663 (M): CA 55.716 55.716 56.470 -0.754 RESID 663 (M): CB 32.531 32.531 32.509 0.022 RESID 664 (Q): N 121.461 121.461 122.488 -1.027 RESID 664 (Q): HA 4.194 4.194 4.535 -0.341 RESID 664 (Q): CA 56.303 56.303 55.310 0.993 RESID 664 (Q): CB 29.487 29.487 28.134 1.353 RESID 664 (Q): H 8.347 8.347 8.394 -0.047 RESID 665 (D): N 121.497 121.497 121.853 -0.356 RESID 665 (D): HA 4.498 4.498 4.531 -0.033 RESID 665 (D): CA 54.025 54.025 53.865 0.160 RESID 665 (D): CB 40.688 40.688 39.060 1.628 RESID 665 (D): H 8.265 8.265 7.739 0.526 RESID 666 (L): N 123.706 123.706 123.905 -0.199 RESID 666 (L): HA 3.897 3.897 3.629 0.268 RESID 666 (L): CA 55.680 55.680 56.569 -0.889 RESID 666 (L): CB 40.822 40.822 40.601 0.221 RESID 666 (L): H 8.092 8.092 7.796 0.296 RESID 667 (S): N 111.906 111.906 113.408 -1.502 RESID 667 (S): HA 4.138 4.138 4.412 -0.274 RESID 667 (S): CB 63.099 63.099 62.495 0.604 RESID 667 (S): H 7.959 7.959 8.072 -0.113 RESID 668 (V): N 114.510 114.510 114.263 0.247 RESID 668 (V): HA 3.809 3.809 3.798 0.011 RESID 668 (V): CA 62.152 62.152 63.563 -1.411 RESID 668 (V): CB 31.112 31.112 31.554 -0.442 RESID 668 (V): H 6.671 6.671 7.184 -0.513 RESID 669 (H): N 120.261 120.261 119.941 0.320 RESID 669 (H): HA 4.240 4.240 4.287 -0.047 RESID 669 (H): CA 55.665 55.665 55.008 0.657 RESID 669 (H): CB 29.748 29.748 28.313 1.435 RESID 669 (H): H 7.210 7.210 7.761 -0.551 RESID 670 (L): N 123.545 123.545 125.969 -2.424 RESID 670 (L): HA 3.874 3.874 3.944 -0.070 RESID 670 (L): CA 56.523 56.523 57.432 -0.909 RESID 670 (L): CB 41.324 41.324 42.008 -0.684 RESID 670 (L): H 9.109 9.109 8.683 0.426 RESID 671 (W): N 107.363 107.363 111.854 -4.491 RESID 671 (W): HA 4.707 4.707 4.665 0.042 RESID 671 (W): CA 53.017 53.017 55.084 -2.067 RESID 671 (W): CB 32.982 32.982 28.232 4.750 RESID 671 (W): H 6.363 6.363 6.738 -0.375 RESID 672 (Y): N 122.656 122.656 123.026 -0.370 RESID 672 (Y): HA 5.119 5.119 5.020 0.099 RESID 672 (Y): CA 59.397 59.397 58.350 1.047 RESID 672 (Y): CB 38.439 38.439 38.331 0.108 RESID 672 (Y): H 7.470 7.470 8.337 -0.867 RESID 673 (A): N 129.734 129.734 129.528 0.206 RESID 673 (A): HA 4.564 4.564 4.565 -0.001 RESID 673 (A): CA 51.387 51.387 51.822 -0.435 RESID 673 (A): CB 22.093 22.093 18.934 3.159 RESID 673 (A): H 9.121 9.121 9.109 0.012 RESID 674 (G): N 103.472 103.472 108.517 -5.045 RESID 674 (G): CA 44.938 44.938 46.985 -2.047 RESID 674 (G): H 5.211 5.211 7.536 -2.325 RESID 675 (P): HA 5.039 5.039 4.583 0.456 RESID 675 (P): CA 62.400 62.400 63.600 -1.200 RESID 675 (P): CB 30.129 30.129 31.899 -1.770 RESID 676 (M): N 126.281 126.281 119.081 7.200 RESID 676 (M): HA 4.179 4.179 4.250 -0.071 RESID 676 (M): CA 56.351 56.351 56.548 -0.197 RESID 676 (M): CB 35.743 35.743 34.105 1.638 RESID 676 (M): H 8.089 8.089 7.690 0.399 RESID 677 (E): N 126.079 126.079 123.289 2.790 RESID 677 (E): HA 4.341 4.341 4.622 -0.281 RESID 677 (E): CA 55.731 55.731 54.985 0.746 RESID 677 (E): CB 30.559 30.559 31.889 -1.330 RESID 677 (E): H 8.747 8.747 8.720 0.027 RESID 678 (R): N 124.055 124.055 122.025 2.030 RESID 678 (R): HA 3.251 3.251 3.959 -0.708 RESID 678 (R): CA 60.814 60.814 59.755 1.059 RESID 678 (R): CB 29.983 29.983 29.213 0.770 RESID 678 (R): H 9.104 9.104 8.834 0.270 RESID 679 (A): N 118.664 118.664 120.658 -1.994 RESID 679 (A): HA 4.006 4.006 4.120 -0.114 RESID 679 (A): CA 55.179 55.179 55.022 0.157 RESID 679 (A): CB 18.103 18.103 17.622 0.481 RESID 679 (A): H 8.714 8.714 8.515 0.199 RESID 680 (G): N 106.394 106.394 106.863 -0.469 RESID 680 (G): CA 46.816 46.816 46.325 0.491 RESID 680 (G): H 7.243 7.243 8.323 -1.080 RESID 681 (A): N 124.684 124.684 125.866 -1.182 RESID 681 (A): HA 3.963 3.963 3.748 0.215 RESID 681 (A): CA 54.544 54.544 55.219 -0.675 RESID 681 (A): CB 18.889 18.889 18.341 0.548 RESID 681 (A): H 7.596 7.596 8.773 -1.177 RESID 682 (E): N 115.855 115.855 117.754 -1.899 RESID 682 (E): HA 3.727 3.727 4.046 -0.319 RESID 682 (E): CA 60.292 60.292 59.200 1.092 RESID 682 (E): CB 28.244 28.244 29.409 -1.165 RESID 682 (E): H 8.235 8.235 8.723 -0.488 RESID 683 (S): N 112.970 112.970 116.926 -3.956 RESID 683 (S): HA 4.185 4.185 4.182 0.003 RESID 683 (S): CB 62.858 62.858 62.666 0.192 RESID 683 (S): H 7.761 7.761 8.250 -0.489 RESID 684 (I): N 119.799 119.799 123.078 -3.279 RESID 684 (I): HA 3.937 3.937 3.870 0.067 RESID 684 (I): CA 63.728 63.728 64.741 -1.013 RESID 684 (I): CB 38.472 38.472 38.071 0.401 RESID 684 (I): H 7.537 7.537 7.483 0.054 RESID 685 (L): N 117.098 117.098 120.600 -3.502 RESID 685 (L): HA 4.145 4.145 3.895 0.250 RESID 685 (L): CA 55.314 55.314 58.306 -2.992 RESID 685 (L): CB 43.547 43.547 41.076 2.471 RESID 685 (L): H 7.456 7.456 8.035 -0.579 RESID 686 (A): N 121.254 121.254 121.349 -0.095 RESID 686 (A): HA 3.717 3.717 3.936 -0.219 RESID 686 (A): CA 56.446 56.446 55.597 0.849 RESID 686 (A): CB 18.792 18.792 17.974 0.817 RESID 686 (A): H 7.567 7.567 9.059 -1.492 RESID 687 (N): N 112.860 112.860 115.426 -2.566 RESID 687 (N): HA 4.972 4.972 4.612 0.360 RESID 687 (N): CA 52.045 52.045 54.391 -2.346 RESID 687 (N): CB 38.406 38.406 39.104 -0.698 RESID 687 (N): H 8.476 8.476 7.875 0.601 RESID 688 (R): N 117.676 117.676 119.072 -1.396 RESID 688 (R): HA 4.595 4.595 4.473 0.122 RESID 688 (R): CA 52.016 52.016 55.717 -3.700 RESID 688 (R): CB 29.096 29.096 31.595 -2.499 RESID 688 (R): H 7.283 7.283 7.896 -0.613 RESID 689 (S): N 114.481 114.481 114.678 -0.197 RESID 689 (S): HA 4.345 4.345 4.567 -0.222 RESID 689 (S): CA 58.465 58.465 58.549 -0.084 RESID 689 (S): CB 64.373 64.373 64.469 -0.095 RESID 689 (S): H 8.444 8.444 8.540 -0.096 RESID 690 (D): N 125.581 125.581 119.802 5.779 RESID 690 (D): HA 4.453 4.453 4.376 0.077 RESID 690 (D): CA 56.303 56.303 55.416 0.887 RESID 690 (D): CB 40.748 40.748 40.252 0.496 RESID 690 (D): H 8.959 8.959 8.511 0.448 RESID 691 (G): N 108.240 108.240 112.197 -3.957 RESID 691 (G): CA 45.159 45.159 44.788 0.371 RESID 691 (G): H 9.595 9.595 9.031 0.564 RESID 692 (T): N 120.797 120.797 121.021 -0.224 RESID 692 (T): HA 5.816 5.816 4.819 0.997 RESID 692 (T): CA 63.419 63.419 65.504 -2.085 RESID 692 (T): CB 67.888 67.888 69.269 -1.381 RESID 692 (T): H 8.243 8.243 7.769 0.474 RESID 693 (F): N 124.100 124.100 123.101 0.999 RESID 693 (F): HA 6.022 6.022 5.859 0.163 RESID 693 (F): CA 55.149 55.149 55.364 -0.215 RESID 693 (F): CB 45.023 45.023 42.918 2.105 RESID 693 (F): H 8.981 8.981 9.194 -0.212 RESID 694 (L): N 115.868 115.868 114.282 1.586 RESID 694 (L): HA 5.092 5.092 5.401 -0.309 RESID 694 (L): CA 53.134 53.134 54.815 -1.681 RESID 694 (L): CB 47.132 47.132 45.442 1.690 RESID 694 (L): H 9.078 9.078 9.372 -0.294 RESID 695 (V): N 120.878 120.878 117.510 3.368 RESID 695 (V): HA 5.267 5.267 5.037 0.230 RESID 695 (V): CA 61.052 61.052 60.520 0.532 RESID 695 (V): CB 34.126 34.126 35.544 -1.417 RESID 695 (V): H 9.186 9.186 9.309 -0.123 RESID 696 (R): N 122.571 122.571 121.272 1.299 RESID 696 (R): HA 5.309 5.309 4.465 0.844 RESID 696 (R): CA 51.608 51.608 54.923 -3.316 RESID 696 (R): CB 33.983 33.983 33.432 0.551 RESID 696 (R): H 9.578 9.578 8.015 1.562 RESID 697 (Q): N 124.563 124.563 118.456 6.107 RESID 697 (Q): H 7.978 7.978 9.080 -1.102 RESID 700 (K): HA 4.565 4.565 4.101 0.464 RESID 705 (F): HA 5.578 5.578 4.938 0.640 RESID 705 (F): CA 56.172 56.172 57.161 -0.989 RESID 705 (F): CB 44.939 44.939 43.610 1.329 RESID 706 (A): N 120.633 120.633 121.911 -1.278 RESID 706 (A): HA 5.298 5.298 5.317 -0.019 RESID 706 (A): CA 51.199 51.199 51.644 -0.445 RESID 706 (A): CB 22.244 22.244 22.707 -0.463 RESID 706 (A): H 9.443 9.443 8.983 0.460 RESID 707 (I): N 120.657 120.657 120.514 0.143 RESID 707 (I): HA 5.046 5.046 4.829 0.217 RESID 707 (I): CA 60.110 60.110 60.158 -0.048 RESID 707 (I): CB 41.247 41.247 41.069 0.178 RESID 707 (I): H 9.539 9.539 9.048 0.491 RESID 708 (S): N 123.520 123.520 120.819 2.701 RESID 708 (S): HA 5.572 5.572 5.429 0.143 RESID 708 (S): CA 58.172 58.172 56.124 2.048 RESID 708 (S): CB 65.215 65.215 64.667 0.548 RESID 708 (S): H 8.974 8.974 9.512 -0.538 RESID 709 (I): N 122.341 122.341 126.708 -4.367 RESID 709 (I): HA 5.199 5.199 5.035 0.164 RESID 709 (I): CA 57.953 57.953 59.879 -1.926 RESID 709 (I): CB 42.742 42.742 42.439 0.303 RESID 709 (I): H 8.967 8.967 9.016 -0.049 RESID 710 (K): N 129.170 129.170 125.816 3.354 RESID 710 (K): HA 4.652 4.652 4.908 -0.256 RESID 710 (K): CA 54.455 54.455 55.478 -1.023 RESID 710 (K): CB 33.131 33.131 33.542 -0.411 RESID 710 (K): H 8.526 8.526 9.407 -0.881 RESID 711 (Y): N 129.258 129.258 128.668 0.590 RESID 711 (Y): HA 4.423 4.423 4.648 -0.225 RESID 711 (Y): CA 59.607 59.607 57.885 1.722 RESID 711 (Y): CB 40.762 40.762 41.915 -1.153 RESID 711 (Y): H 9.101 9.101 9.638 -0.537 RESID 712 (N): N 128.098 128.098 126.380 1.718 RESID 712 (N): HA 4.038 4.038 4.425 -0.387 RESID 712 (N): CA 54.240 54.240 54.231 0.009 RESID 712 (N): CB 36.737 36.737 37.644 -0.907 RESID 712 (N): H 8.922 8.922 8.976 -0.054 RESID 713 (V): N 114.027 114.027 110.057 3.970 RESID 713 (V): HA 3.607 3.607 3.644 -0.037 RESID 713 (V): CA 63.957 63.957 64.430 -0.473 RESID 713 (V): CB 31.371 31.371 30.808 0.563 RESID 713 (V): H 8.642 8.642 8.342 0.300 RESID 714 (E): N 119.360 119.360 118.695 0.665 RESID 714 (E): HA 4.519 4.519 4.705 -0.186 RESID 714 (E): CA 54.795 54.795 54.556 0.239 RESID 714 (E): CB 33.523 33.523 34.110 -0.587 RESID 714 (E): H 7.630 7.630 7.796 -0.166 RESID 715 (V): N 120.212 120.212 120.778 -0.566 RESID 715 (V): HA 4.358 4.358 4.848 -0.490 RESID 715 (V): CA 61.662 61.662 61.079 0.583 RESID 715 (V): CB 31.963 31.963 33.258 -1.295 RESID 715 (V): H 8.328 8.328 8.704 -0.376 RESID 716 (K): N 125.947 125.947 127.019 -1.072 RESID 716 (K): HA 4.309 4.309 4.721 -0.412 RESID 716 (K): CA 52.971 52.971 54.956 -1.985 RESID 716 (K): CB 34.121 34.121 33.873 0.248 RESID 716 (K): H 8.765 8.765 9.339 -0.574 RESID 717 (H): N 118.931 118.931 126.492 -7.561 RESID 717 (H): HA 5.655 5.655 5.243 0.412 RESID 717 (H): CA 54.412 54.412 55.305 -0.893 RESID 717 (H): CB 34.050 34.050 30.203 3.847 RESID 717 (H): H 8.353 8.353 8.930 -0.577 RESID 718 (I): N 125.077 125.077 126.579 -1.502 RESID 718 (I): HA 4.460 4.460 4.362 0.098 RESID 718 (I): CA 59.723 59.723 58.898 0.825 RESID 718 (I): CB 42.756 42.756 40.413 2.343 RESID 718 (I): H 9.803 9.803 9.309 0.494 RESID 719 (K): N 129.076 129.076 126.742 2.334 RESID 719 (K): H 9.011 9.011 8.550 0.461 RESID 720 (I): HA 4.437 4.437 4.752 -0.315 RESID 720 (I): CA 60.639 60.639 60.388 0.251 RESID 720 (I): CB 38.204 38.204 40.015 -1.811 RESID 721 (M): HA 4.645 4.645 4.679 -0.034 RESID 721 (M): CA 55.188 55.188 55.829 -0.641 RESID 721 (M): CB 34.335 34.335 34.741 -0.406 RESID 722 (T): N 112.877 112.877 113.566 -0.689 RESID 722 (T): HA 5.052 5.052 5.277 -0.225 RESID 722 (T): CA 59.653 59.653 60.500 -0.847 RESID 722 (T): CB 70.455 70.455 71.190 -0.735 RESID 722 (T): H 8.551 8.551 7.927 0.624 RESID 723 (A): N 125.685 125.685 128.403 -2.718 RESID 723 (A): HA 4.291 4.291 4.454 -0.163 RESID 723 (A): CA 52.937 52.937 52.495 0.442 RESID 723 (A): CB 20.204 20.204 19.588 0.616 RESID 723 (A): H 7.653 7.653 8.655 -1.002 RESID 724 (E): N 119.015 119.015 121.158 -2.143 RESID 724 (E): HA 3.844 3.844 4.430 -0.586 RESID 724 (E): CA 56.983 56.983 55.717 1.266 RESID 724 (E): CB 27.491 27.491 28.915 -1.424 RESID 724 (E): H 9.128 9.128 8.771 0.357 RESID 725 (G): N 105.451 105.451 106.906 -1.455 RESID 725 (G): CA 45.605 45.605 46.079 -0.474 RESID 725 (G): H 8.327 8.327 8.346 -0.019 RESID 726 (L): N 119.657 119.657 119.365 0.292 RESID 726 (L): HA 4.896 4.896 5.287 -0.391 RESID 726 (L): CA 53.042 53.042 53.214 -0.172 RESID 726 (L): CB 44.321 44.321 45.218 -0.897 RESID 726 (L): H 7.327 7.327 7.156 0.171 RESID 727 (Y): N 120.023 120.023 119.880 0.143 RESID 727 (Y): HA 5.072 5.072 5.377 -0.305 RESID 727 (Y): CA 57.129 57.129 56.493 0.636 RESID 727 (Y): CB 40.985 40.985 40.286 0.699 RESID 727 (Y): H 9.042 9.042 9.724 -0.682 RESID 728 (R): N 118.994 118.994 121.048 -2.054 RESID 728 (R): HA 5.158 5.158 4.971 0.187 RESID 728 (R): CA 55.679 55.679 54.934 0.745 RESID 728 (R): CB 33.960 33.960 33.603 0.357 RESID 728 (R): H 8.972 8.972 8.330 0.642 RESID 729 (I): N 113.700 113.700 118.227 -4.527 RESID 729 (I): HA 4.863 4.863 4.348 0.515 RESID 729 (I): CA 61.842 61.842 61.145 0.697 RESID 729 (I): CB 39.840 39.840 37.648 2.192 RESID 729 (I): H 9.669 9.669 8.766 0.903 RESID 730 (T): N 113.976 113.976 114.844 -0.868 RESID 730 (T): HA 4.645 4.645 4.471 0.174 RESID 730 (T): CA 59.136 59.136 60.309 -1.173 RESID 730 (T): CB 70.647 70.647 70.956 -0.309 RESID 730 (T): H 8.034 8.034 7.472 0.562 RESID 731 (E): N 120.630 120.630 126.781 -6.151 RESID 731 (E): HA 3.945 3.945 4.112 -0.167 RESID 731 (E): CA 58.559 58.559 58.776 -0.217 RESID 731 (E): CB 29.531 29.531 28.631 0.900 RESID 731 (E): H 8.713 8.713 9.002 -0.289 RESID 732 (K): N 114.912 114.912 115.939 -1.027 RESID 732 (K): HA 4.026 4.026 4.460 -0.434 RESID 732 (K): CA 57.421 57.421 56.382 1.039 RESID 732 (K): CB 33.066 33.066 33.248 -0.182 RESID 732 (K): H 7.920 7.920 7.703 0.217 RESID 733 (K): N 118.992 118.992 120.105 -1.113 RESID 733 (K): HA 4.194 4.194 4.654 -0.460 RESID 733 (K): CA 55.184 55.184 54.630 0.554 RESID 733 (K): CB 34.592 34.592 36.779 -2.187 RESID 733 (K): H 6.907 6.907 8.276 -1.369 RESID 734 (A): N 127.126 127.126 121.015 6.111 RESID 734 (A): HA 4.963 4.963 4.667 0.296 RESID 734 (A): CA 50.034 50.034 52.577 -2.543 RESID 734 (A): CB 23.130 23.130 20.149 2.981 RESID 734 (A): H 8.011 8.011 8.558 -0.547 RESID 735 (F): N 116.985 116.985 121.553 -4.568 RESID 735 (F): HA 4.757 4.757 4.979 -0.222 RESID 735 (F): CA 56.854 56.854 56.388 0.466 RESID 735 (F): CB 43.677 43.677 43.195 0.482 RESID 735 (F): H 9.112 9.112 9.187 -0.075 RESID 736 (R): N 119.495 119.495 120.819 -1.324 RESID 736 (R): HA 4.501 4.501 4.433 0.068 RESID 736 (R): CA 56.994 56.994 57.243 -0.249 RESID 736 (R): CB 30.134 30.134 30.902 -0.768 RESID 736 (R): H 9.105 9.105 8.616 0.489 RESID 737 (G): N 104.035 104.035 104.679 -0.644 RESID 737 (G): CA 44.803 44.803 43.702 1.101 RESID 737 (G): H 7.145 7.145 7.541 -0.396 RESID 738 (L): N 120.978 120.978 123.740 -2.762 RESID 738 (L): HA 3.375 3.375 3.711 -0.336 RESID 738 (L): CA 57.113 57.113 58.190 -1.077 RESID 738 (L): CB 42.102 42.102 41.256 0.846 RESID 738 (L): H 7.856 7.856 8.325 -0.469 RESID 739 (T): N 112.335 112.335 112.198 0.137 RESID 739 (T): HA 3.575 3.575 4.047 -0.472 RESID 739 (T): CA 66.466 66.466 66.236 0.231 RESID 739 (T): CB 67.415 67.415 68.067 -0.652 RESID 739 (T): H 8.128 8.128 8.444 -0.316 RESID 740 (E): N 121.095 121.095 119.797 1.298 RESID 740 (E): HA 3.825 3.825 4.341 -0.516 RESID 740 (E): CA 60.108 60.108 57.644 2.464 RESID 740 (E): CB 29.568 29.568 28.983 0.585 RESID 740 (E): H 8.132 8.132 8.129 0.003 RESID 741 (L): N 121.776 121.776 120.860 0.916 RESID 741 (L): HA 2.008 2.008 2.786 -0.778 RESID 741 (L): CA 58.593 58.593 56.226 2.367 RESID 741 (L): CB 41.953 41.953 41.850 0.103 RESID 741 (L): H 6.767 6.767 7.525 -0.758 RESID 742 (V): N 119.301 119.301 118.985 0.316 RESID 742 (V): HA 2.721 2.721 3.046 -0.325 RESID 742 (V): CA 66.924 66.924 66.819 0.105 RESID 742 (V): CB 31.237 31.237 30.915 0.323 RESID 742 (V): H 7.691 7.691 8.440 -0.749 RESID 743 (E): N 116.248 116.248 117.880 -1.632 RESID 743 (E): HA 4.054 4.054 4.093 -0.039 RESID 743 (E): CA 59.061 59.061 58.716 0.345 RESID 743 (E): CB 29.409 29.409 29.430 -0.021 RESID 743 (E): H 8.176 8.176 7.561 0.615 RESID 744 (F): N 119.391 119.391 118.704 0.687 RESID 744 (F): HA 3.894 3.894 4.423 -0.529 RESID 744 (F): CA 62.586 62.586 59.610 2.976 RESID 744 (F): CB 39.875 39.875 39.668 0.207 RESID 744 (F): H 7.567 7.567 7.674 -0.107 RESID 745 (Y): N 117.678 117.678 119.098 -1.420 RESID 745 (Y): HA 4.979 4.979 3.945 1.034 RESID 745 (Y): CA 60.938 60.938 57.987 2.951 RESID 745 (Y): CB 36.848 36.848 36.561 0.287 RESID 745 (Y): H 7.527 7.527 7.860 -0.333 RESID 746 (Q): N 118.450 118.450 117.794 0.656 RESID 746 (Q): HA 4.331 4.331 3.852 0.479 RESID 746 (Q): CA 58.212 58.212 58.647 -0.435 RESID 746 (Q): CB 30.218 30.218 28.144 2.074 RESID 746 (Q): H 7.884 7.884 7.616 0.268 RESID 747 (Q): N 114.603 114.603 113.870 0.733 RESID 747 (Q): HA 4.261 4.261 4.434 -0.173 RESID 747 (Q): CA 55.356 55.356 54.747 0.609 RESID 747 (Q): CB 30.837 30.837 29.777 1.060 RESID 747 (Q): H 6.870 6.870 7.321 -0.451 RESID 748 (N): N 119.068 119.068 118.889 0.179 RESID 748 (N): HA 4.452 4.452 4.571 -0.119 RESID 748 (N): CA 52.094 52.094 52.138 -0.044 RESID 748 (N): CB 41.310 41.310 39.697 1.613 RESID 748 (N): H 7.448 7.448 7.999 -0.551 RESID 749 (S): N 111.498 111.498 119.334 -7.836 RESID 749 (S): HA 3.732 3.732 4.227 -0.495 RESID 749 (S): CA 58.103 58.103 59.065 -0.962 RESID 749 (S): CB 62.795 62.795 63.538 -0.744 RESID 749 (S): H 8.194 8.194 8.630 -0.436 RESID 750 (L): N 126.044 126.044 128.002 -1.958 RESID 750 (L): HA 4.173 4.173 3.812 0.361 RESID 750 (L): CA 57.145 57.145 58.151 -1.006 RESID 750 (L): CB 42.533 42.533 41.115 1.418 RESID 750 (L): H 8.367 8.367 9.325 -0.958 RESID 751 (K): N 121.037 121.037 117.500 3.537 RESID 751 (K): HA 4.225 4.225 4.046 0.179 RESID 751 (K): CA 57.833 57.833 58.703 -0.870 RESID 751 (K): CB 32.158 32.158 31.354 0.804 RESID 751 (K): H 8.329 8.329 7.639 0.690 RESID 752 (D): N 116.351 116.351 118.996 -2.645 RESID 752 (D): HA 4.387 4.387 4.551 -0.164 RESID 752 (D): CA 55.980 55.980 56.138 -0.158 RESID 752 (D): CB 41.000 41.000 40.821 0.179 RESID 752 (D): H 7.246 7.246 7.593 -0.347 RESID 753 (C): N 115.599 115.599 115.930 -0.331 RESID 753 (C): HA 4.258 4.258 4.580 -0.322 RESID 753 (C): CA 59.020 59.020 59.176 -0.156 RESID 753 (C): CB 29.603 29.603 30.027 -0.424 RESID 753 (C): H 7.923 7.923 8.273 -0.350 RESID 754 (F): N 118.650 118.650 119.951 -1.301 RESID 754 (F): HA 4.703 4.703 4.338 0.365 RESID 754 (F): CA 56.359 56.359 59.733 -3.374 RESID 754 (F): CB 40.918 40.918 39.366 1.552 RESID 754 (F): H 8.064 8.064 8.785 -0.721 RESID 755 (K): N 122.591 122.591 121.928 0.663 RESID 755 (K): HA 4.128 4.128 4.207 -0.079 RESID 755 (K): CA 58.951 58.951 58.678 0.273 RESID 755 (K): CB 32.380 32.380 31.724 0.656 RESID 755 (K): H 8.362 8.362 8.638 -0.276 RESID 756 (S): N 112.333 112.333 114.390 -2.057 RESID 756 (S): HA 4.287 4.287 4.357 -0.070 RESID 756 (S): CA 58.835 58.835 58.911 -0.076 RESID 756 (S): CB 63.096 63.096 63.579 -0.483 RESID 756 (S): H 8.399 8.399 7.881 0.518 RESID 757 (L): N 125.918 125.918 126.800 -0.882 RESID 757 (L): HA 3.909 3.909 4.089 -0.180 RESID 757 (L): CA 52.643 52.643 56.359 -3.716 RESID 757 (L): CB 41.585 41.585 41.755 -0.171 RESID 757 (L): H 7.866 7.866 7.775 0.091 RESID 758 (D): N 119.829 119.829 123.867 -4.038 RESID 758 (D): HA 4.488 4.488 4.793 -0.305 RESID 758 (D): CA 51.833 51.833 53.637 -1.804 RESID 758 (D): CB 38.692 38.692 41.919 -3.227 RESID 758 (D): H 6.624 6.624 8.479 -1.855 RESID 759 (T): N 115.684 115.684 115.892 -0.208 RESID 759 (T): HA 4.620 4.620 4.317 0.303 RESID 759 (T): CA 59.935 59.935 61.048 -1.113 RESID 759 (T): CB 68.841 68.841 70.415 -1.574 RESID 759 (T): H 7.530 7.530 7.791 -0.261 RESID 760 (T): N 113.912 113.912 112.760 1.152 RESID 760 (T): HA 4.521 4.521 4.347 0.174 RESID 760 (T): CA 60.598 60.598 59.267 1.331 RESID 760 (T): CB 70.926 70.926 71.339 -0.413 RESID 760 (T): H 7.484 7.484 7.981 -0.497 RESID 761 (L): N 117.851 117.851 122.293 -4.442 RESID 761 (L): HA 3.487 3.487 3.524 -0.037 RESID 761 (L): CA 53.645 53.645 54.400 -0.755 RESID 761 (L): CB 36.221 36.221 38.364 -2.143 RESID 761 (L): H 8.215 8.215 8.510 -0.295 RESID 762 (Q): N 125.685 125.685 121.541 4.144 RESID 762 (Q): HA 3.885 3.885 3.800 0.085 RESID 762 (Q): CA 59.688 59.688 57.930 1.758 RESID 762 (Q): CB 30.738 30.738 28.848 1.890 RESID 762 (Q): H 7.062 7.062 8.249 -1.187 RESID 763 (F): N 115.488 115.488 111.683 3.805 RESID 763 (F): HA 5.507 5.507 5.139 0.368 RESID 763 (F): CA 53.076 53.076 54.534 -1.458 RESID 763 (F): CB 40.964 40.964 39.366 1.598 RESID 763 (F): H 7.908 7.908 7.222 0.686 RESID 764 (P): HA 3.585 3.585 4.455 -0.870 RESID 764 (P): CA 62.683 62.683 61.732 0.951 RESID 764 (P): CB 32.426 32.426 32.097 0.329 RESID 765 (F): N 120.710 120.710 122.857 -2.147 RESID 765 (F): HA 4.102 4.102 4.164 -0.062 RESID 765 (F): CA 60.580 60.580 60.352 0.228 RESID 765 (F): CB 38.308 38.308 38.213 0.095 RESID 765 (F): H 8.268 8.268 9.127 -0.859 RESID 766 (K): N 119.510 119.510 117.551 1.959 RESID 766 (K): HA 3.914 3.914 3.225 0.689 RESID 766 (K): CA 56.842 56.842 56.791 0.051 RESID 766 (K): CB 32.776 32.776 31.814 0.963 RESID 766 (K): H 6.766 6.766 7.610 -0.844 N HA C CA CB H RESID 663 (M): ----- -0.158 ----- -0.754 0.022 ----- RESID 664 (Q): -1.027 -0.341 ----- 0.993 1.353 -0.047 RESID 665 (D): -0.356 -0.033 ----- 0.160 1.628 0.526 RESID 666 (L): -0.199 0.268 ----- -0.889 0.221 0.296 RESID 667 (S): -1.502 -0.274 ----- ----- 0.604 -0.113 RESID 668 (V): 0.247 0.011 ----- -1.411 -0.442 -0.513 RESID 669 (H): 0.320 -0.047 ----- 0.657 1.435 -0.551 RESID 670 (L): -2.424 -0.070 ----- -0.909 -0.684 0.426 RESID 671 (W): -4.491 0.042 ----- -2.067 4.750 -0.375 RESID 672 (Y): -0.370 0.099 ----- 1.047 0.108 -0.867 RESID 673 (A): 0.206 -0.001 ----- -0.435 3.159 0.012 RESID 674 (G): -5.045 ----- ----- -2.047 ----- -2.325 RESID 675 (P): ----- 0.456 ----- -1.200 -1.770 ----- RESID 676 (M): 7.200 -0.071 ----- -0.197 1.638 0.399 RESID 677 (E): 2.790 -0.281 ----- 0.746 -1.330 0.027 RESID 678 (R): 2.030 -0.708 ----- 1.059 0.770 0.270 RESID 679 (A): -1.994 -0.114 ----- 0.157 0.481 0.199 RESID 680 (G): -0.469 ----- ----- 0.491 ----- -1.080 RESID 681 (A): -1.182 0.215 ----- -0.675 0.548 -1.177 RESID 682 (E): -1.899 -0.319 ----- 1.092 -1.165 -0.488 RESID 683 (S): -3.956 0.003 ----- ----- 0.192 -0.489 RESID 684 (I): -3.279 0.067 ----- -1.013 0.401 0.054 RESID 685 (L): -3.502 0.250 ----- -2.992 2.471 -0.579 RESID 686 (A): -0.095 -0.219 ----- 0.849 0.817 -1.492 RESID 687 (N): -2.566 0.360 ----- -2.346 -0.698 0.601 RESID 688 (R): -1.396 0.122 ----- -3.700 -2.499 -0.613 RESID 689 (S): -0.197 -0.222 ----- -0.084 -0.095 -0.096 RESID 690 (D): 5.779 0.077 ----- 0.887 0.496 0.448 RESID 691 (G): -3.957 ----- ----- 0.371 ----- 0.564 RESID 692 (T): -0.224 0.997 ----- -2.085 -1.381 0.474 RESID 693 (F): 0.999 0.163 ----- -0.215 2.105 -0.212 RESID 694 (L): 1.586 -0.309 ----- -1.681 1.690 -0.294 RESID 695 (V): 3.368 0.230 ----- 0.532 -1.417 -0.123 RESID 696 (R): 1.299 0.844 ----- -3.316 0.551 1.562 RESID 697 (Q): 6.107 ----- ----- ----- ----- -1.102 RESID 700 (K): ----- 0.464 ----- ----- ----- ----- RESID 705 (F): ----- 0.640 ----- -0.989 1.329 ----- RESID 706 (A): -1.278 -0.019 ----- -0.445 -0.463 0.460 RESID 707 (I): 0.143 0.217 ----- -0.048 0.178 0.491 RESID 708 (S): 2.701 0.143 ----- 2.048 0.548 -0.538 RESID 709 (I): -4.367 0.164 ----- -1.926 0.303 -0.049 RESID 710 (K): 3.354 -0.256 ----- -1.023 -0.411 -0.881 RESID 711 (Y): 0.590 -0.225 ----- 1.722 -1.153 -0.537 RESID 712 (N): 1.718 -0.387 ----- 0.009 -0.907 -0.054 RESID 713 (V): 3.970 -0.037 ----- -0.473 0.563 0.300 RESID 714 (E): 0.665 -0.186 ----- 0.239 -0.587 -0.166 RESID 715 (V): -0.566 -0.490 ----- 0.583 -1.295 -0.376 RESID 716 (K): -1.072 -0.412 ----- -1.985 0.248 -0.574 RESID 717 (H): -7.561 0.412 ----- -0.893 3.847 -0.577 RESID 718 (I): -1.502 0.098 ----- 0.825 2.343 0.494 RESID 719 (K): 2.334 ----- ----- ----- ----- 0.461 RESID 720 (I): ----- -0.315 ----- 0.251 -1.811 ----- RESID 721 (M): ----- -0.034 ----- -0.641 -0.406 ----- RESID 722 (T): -0.689 -0.225 ----- -0.847 -0.735 0.624 RESID 723 (A): -2.718 -0.163 ----- 0.442 0.616 -1.002 RESID 724 (E): -2.143 -0.586 ----- 1.266 -1.424 0.357 RESID 725 (G): -1.455 ----- ----- -0.474 ----- -0.019 RESID 726 (L): 0.292 -0.391 ----- -0.172 -0.897 0.171 RESID 727 (Y): 0.143 -0.305 ----- 0.636 0.699 -0.682 RESID 728 (R): -2.054 0.187 ----- 0.745 0.357 0.642 RESID 729 (I): -4.527 0.515 ----- 0.697 2.192 0.903 RESID 730 (T): -0.868 0.174 ----- -1.173 -0.309 0.562 RESID 731 (E): -6.151 -0.167 ----- -0.217 0.900 -0.289 RESID 732 (K): -1.027 -0.434 ----- 1.039 -0.182 0.217 RESID 733 (K): -1.113 -0.460 ----- 0.554 -2.187 -1.369 RESID 734 (A): 6.111 0.296 ----- -2.543 2.981 -0.547 RESID 735 (F): -4.568 -0.222 ----- 0.466 0.482 -0.075 RESID 736 (R): -1.324 0.068 ----- -0.249 -0.768 0.489 RESID 737 (G): -0.644 ----- ----- 1.101 ----- -0.396 RESID 738 (L): -2.762 -0.336 ----- -1.077 0.846 -0.469 RESID 739 (T): 0.137 -0.472 ----- 0.231 -0.652 -0.316 RESID 740 (E): 1.298 -0.516 ----- 2.464 0.585 0.003 RESID 741 (L): 0.916 -0.778 ----- 2.367 0.103 -0.758 RESID 742 (V): 0.316 -0.325 ----- 0.105 0.323 -0.749 RESID 743 (E): -1.632 -0.039 ----- 0.345 -0.021 0.615 RESID 744 (F): 0.687 -0.529 ----- 2.976 0.207 -0.107 RESID 745 (Y): -1.420 1.034 ----- 2.951 0.287 -0.333 RESID 746 (Q): 0.656 0.479 ----- -0.435 2.074 0.268 RESID 747 (Q): 0.733 -0.173 ----- 0.609 1.060 -0.451 RESID 748 (N): 0.179 -0.119 ----- -0.044 1.613 -0.551 RESID 749 (S): -7.836 -0.495 ----- -0.962 -0.744 -0.436 RESID 750 (L): -1.958 0.361 ----- -1.006 1.418 -0.958 RESID 751 (K): 3.537 0.179 ----- -0.870 0.804 0.690 RESID 752 (D): -2.645 -0.164 ----- -0.158 0.179 -0.347 RESID 753 (C): -0.331 -0.322 ----- -0.156 -0.424 -0.350 RESID 754 (F): -1.301 0.365 ----- -3.374 1.552 -0.721 RESID 755 (K): 0.663 -0.079 ----- 0.273 0.656 -0.276 RESID 756 (S): -2.057 -0.070 ----- -0.076 -0.483 0.518 RESID 757 (L): -0.882 -0.180 ----- -3.716 -0.171 0.091 RESID 758 (D): -4.038 -0.305 ----- -1.804 -3.227 -1.855 RESID 759 (T): -0.208 0.303 ----- -1.113 -1.574 -0.261 RESID 760 (T): 1.152 0.174 ----- 1.331 -0.413 -0.497 RESID 761 (L): -4.442 -0.037 ----- -0.755 -2.143 -0.295 RESID 762 (Q): 4.144 0.085 ----- 1.758 1.890 -1.187 RESID 763 (F): 3.805 0.368 ----- -1.458 1.598 0.686 RESID 764 (P): ----- -0.870 ----- 0.951 0.329 ----- RESID 765 (F): -2.147 -0.062 ----- 0.228 0.095 -0.859 RESID 766 (K): 1.959 0.689 ----- 0.051 0.963 -0.844 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 91 Average Difference: 0.498 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 100 Average Difference: 0.002 +/- 0.381 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: 1.373 ppm Count: 94 Average Difference: 0.229 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 91 Average Difference: -0.275 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 91 Average Difference: 0.202 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.446 0.180 RESID 662 (H): CA 56.778 56.778 58.829 -2.051 RESID 662 (H): CB 31.154 31.154 30.226 0.928 RESID 663 (M): HA 4.393 4.393 4.033 0.360 RESID 663 (M): CA 55.716 55.716 57.240 -1.524 RESID 663 (M): CB 32.531 32.531 30.934 1.597 RESID 664 (Q): N 121.461 121.461 116.347 5.114 RESID 664 (Q): HA 4.194 4.194 3.917 0.277 RESID 664 (Q): CA 56.303 56.303 56.722 -0.419 RESID 664 (Q): CB 29.487 29.487 27.088 2.399 RESID 664 (Q): H 8.347 8.347 8.749 -0.402 RESID 665 (D): N 121.497 121.497 119.416 2.081 RESID 665 (D): HA 4.498 4.498 4.422 0.076 RESID 665 (D): CA 54.025 54.025 54.333 -0.308 RESID 665 (D): CB 40.688 40.688 38.453 2.235 RESID 665 (D): H 8.265 8.265 8.687 -0.422 RESID 666 (L): N 123.706 123.706 120.886 2.820 RESID 666 (L): HA 3.897 3.897 3.711 0.186 RESID 666 (L): CA 55.680 55.680 56.560 -0.880 RESID 666 (L): CB 40.822 40.822 40.772 0.050 RESID 666 (L): H 8.092 8.092 8.338 -0.246 RESID 667 (S): N 111.906 111.906 113.877 -1.971 RESID 667 (S): HA 4.138 4.138 4.164 -0.026 RESID 667 (S): CB 63.099 63.099 62.680 0.419 RESID 667 (S): H 7.959 7.959 7.942 0.017 RESID 668 (V): N 114.510 114.510 115.662 -1.152 RESID 668 (V): HA 3.809 3.809 3.750 0.059 RESID 668 (V): CA 62.152 62.152 63.562 -1.410 RESID 668 (V): CB 31.112 31.112 31.062 0.050 RESID 668 (V): H 6.671 6.671 7.266 -0.595 RESID 669 (H): N 120.261 120.261 119.769 0.492 RESID 669 (H): HA 4.240 4.240 4.364 -0.124 RESID 669 (H): CA 55.665 55.665 54.661 1.004 RESID 669 (H): CB 29.748 29.748 28.428 1.320 RESID 669 (H): H 7.210 7.210 7.653 -0.443 RESID 670 (L): N 123.545 123.545 125.928 -2.383 RESID 670 (L): HA 3.874 3.874 3.964 -0.090 RESID 670 (L): CA 56.523 56.523 57.410 -0.888 RESID 670 (L): CB 41.324 41.324 42.077 -0.753 RESID 670 (L): H 9.109 9.109 8.724 0.385 RESID 671 (W): N 107.363 107.363 112.034 -4.671 RESID 671 (W): HA 4.707 4.707 4.591 0.116 RESID 671 (W): CA 53.017 53.017 55.111 -2.094 RESID 671 (W): CB 32.982 32.982 27.787 5.195 RESID 671 (W): H 6.363 6.363 6.757 -0.394 RESID 672 (Y): N 122.656 122.656 122.204 0.452 RESID 672 (Y): HA 5.119 5.119 4.946 0.173 RESID 672 (Y): CA 59.397 59.397 58.799 0.598 RESID 672 (Y): CB 38.439 38.439 38.680 -0.241 RESID 672 (Y): H 7.470 7.470 8.115 -0.645 RESID 673 (A): N 129.734 129.734 129.129 0.605 RESID 673 (A): HA 4.564 4.564 4.690 -0.126 RESID 673 (A): CA 51.387 51.387 51.830 -0.442 RESID 673 (A): CB 22.093 22.093 19.679 2.414 RESID 673 (A): H 9.121 9.121 8.961 0.160 RESID 674 (G): N 103.472 103.472 108.699 -5.227 RESID 674 (G): CA 44.938 44.938 46.631 -1.693 RESID 674 (G): H 5.211 5.211 7.690 -2.479 RESID 675 (P): HA 5.039 5.039 4.491 0.548 RESID 675 (P): CA 62.400 62.400 63.410 -1.010 RESID 675 (P): CB 30.129 30.129 31.763 -1.634 RESID 676 (M): N 126.281 126.281 120.347 5.934 RESID 676 (M): HA 4.179 4.179 4.235 -0.056 RESID 676 (M): CA 56.351 56.351 56.782 -0.431 RESID 676 (M): CB 35.743 35.743 33.869 1.874 RESID 676 (M): H 8.089 8.089 7.455 0.634 RESID 677 (E): N 126.079 126.079 124.022 2.057 RESID 677 (E): HA 4.341 4.341 4.615 -0.274 RESID 677 (E): CA 55.731 55.731 55.240 0.491 RESID 677 (E): CB 30.559 30.559 31.610 -1.051 RESID 677 (E): H 8.747 8.747 8.681 0.066 RESID 678 (R): N 124.055 124.055 120.479 3.576 RESID 678 (R): HA 3.251 3.251 3.664 -0.413 RESID 678 (R): CA 60.814 60.814 59.683 1.131 RESID 678 (R): CB 29.983 29.983 29.408 0.575 RESID 678 (R): H 9.104 9.104 8.637 0.467 RESID 679 (A): N 118.664 118.664 119.425 -0.761 RESID 679 (A): HA 4.006 4.006 4.094 -0.088 RESID 679 (A): CA 55.179 55.179 55.193 -0.014 RESID 679 (A): CB 18.103 18.103 18.063 0.040 RESID 679 (A): H 8.714 8.714 8.221 0.493 RESID 680 (G): N 106.394 106.394 107.309 -0.915 RESID 680 (G): CA 46.816 46.816 46.470 0.346 RESID 680 (G): H 7.243 7.243 7.851 -0.608 RESID 681 (A): N 124.684 124.684 125.295 -0.611 RESID 681 (A): HA 3.963 3.963 3.852 0.111 RESID 681 (A): CA 54.544 54.544 54.731 -0.187 RESID 681 (A): CB 18.889 18.889 18.572 0.317 RESID 681 (A): H 7.596 7.596 8.570 -0.974 RESID 682 (E): N 115.855 115.855 118.552 -2.697 RESID 682 (E): HA 3.727 3.727 3.977 -0.250 RESID 682 (E): CA 60.292 60.292 59.605 0.687 RESID 682 (E): CB 28.244 28.244 29.412 -1.168 RESID 682 (E): H 8.235 8.235 9.162 -0.927 RESID 683 (S): N 112.970 112.970 116.537 -3.567 RESID 683 (S): HA 4.185 4.185 4.190 -0.005 RESID 683 (S): CB 62.858 62.858 62.902 -0.044 RESID 683 (S): H 7.761 7.761 8.641 -0.880 RESID 684 (I): N 119.799 119.799 121.327 -1.528 RESID 684 (I): HA 3.937 3.937 3.882 0.055 RESID 684 (I): CA 63.728 63.728 64.953 -1.225 RESID 684 (I): CB 38.472 38.472 38.249 0.223 RESID 684 (I): H 7.537 7.537 7.672 -0.135 RESID 685 (L): N 117.098 117.098 121.040 -3.942 RESID 685 (L): HA 4.145 4.145 3.947 0.198 RESID 685 (L): CA 55.314 55.314 58.392 -3.078 RESID 685 (L): CB 43.547 43.547 41.162 2.385 RESID 685 (L): H 7.456 7.456 8.744 -1.288 RESID 686 (A): N 121.254 121.254 121.505 -0.251 RESID 686 (A): HA 3.717 3.717 3.957 -0.240 RESID 686 (A): CA 56.446 56.446 55.631 0.815 RESID 686 (A): CB 18.792 18.792 18.070 0.722 RESID 686 (A): H 7.567 7.567 9.126 -1.559 RESID 687 (N): N 112.860 112.860 115.708 -2.848 RESID 687 (N): HA 4.972 4.972 4.621 0.351 RESID 687 (N): CA 52.045 52.045 54.239 -2.194 RESID 687 (N): CB 38.406 38.406 39.188 -0.782 RESID 687 (N): H 8.476 8.476 7.747 0.729 RESID 688 (R): N 117.676 117.676 119.151 -1.475 RESID 688 (R): HA 4.595 4.595 4.446 0.149 RESID 688 (R): CA 52.016 52.016 55.867 -3.851 RESID 688 (R): CB 29.096 29.096 31.514 -2.418 RESID 688 (R): H 7.283 7.283 8.032 -0.749 RESID 689 (S): N 114.481 114.481 113.890 0.591 RESID 689 (S): HA 4.345 4.345 4.463 -0.118 RESID 689 (S): CA 58.465 58.465 58.201 0.264 RESID 689 (S): CB 64.373 64.373 64.142 0.230 RESID 689 (S): H 8.444 8.444 8.577 -0.133 RESID 690 (D): N 125.581 125.581 122.387 3.194 RESID 690 (D): HA 4.453 4.453 4.242 0.211 RESID 690 (D): CA 56.303 56.303 56.994 -0.691 RESID 690 (D): CB 40.748 40.748 40.732 0.016 RESID 690 (D): H 8.959 8.959 8.693 0.266 RESID 691 (G): N 108.240 108.240 113.611 -5.371 RESID 691 (G): CA 45.159 45.159 44.746 0.413 RESID 691 (G): H 9.595 9.595 8.966 0.629 RESID 692 (T): N 120.797 120.797 121.115 -0.318 RESID 692 (T): HA 5.816 5.816 4.888 0.928 RESID 692 (T): CA 63.419 63.419 65.864 -2.445 RESID 692 (T): CB 67.888 67.888 69.249 -1.361 RESID 692 (T): H 8.243 8.243 7.876 0.367 RESID 693 (F): N 124.100 124.100 122.516 1.584 RESID 693 (F): HA 6.022 6.022 5.942 0.080 RESID 693 (F): CA 55.149 55.149 55.332 -0.183 RESID 693 (F): CB 45.023 45.023 43.293 1.730 RESID 693 (F): H 8.981 8.981 9.181 -0.200 RESID 694 (L): N 115.868 115.868 114.385 1.483 RESID 694 (L): HA 5.092 5.092 5.486 -0.394 RESID 694 (L): CA 53.134 53.134 54.586 -1.452 RESID 694 (L): CB 47.132 47.132 45.384 1.748 RESID 694 (L): H 9.078 9.078 9.152 -0.074 RESID 695 (V): N 120.878 120.878 117.154 3.724 RESID 695 (V): HA 5.267 5.267 4.922 0.345 RESID 695 (V): CA 61.052 61.052 60.340 0.712 RESID 695 (V): CB 34.126 34.126 36.172 -2.046 RESID 695 (V): H 9.186 9.186 9.224 -0.038 RESID 696 (R): N 122.571 122.571 122.508 0.063 RESID 696 (R): HA 5.309 5.309 4.537 0.772 RESID 696 (R): CA 51.608 51.608 54.341 -2.733 RESID 696 (R): CB 33.983 33.983 32.885 1.098 RESID 696 (R): H 9.578 9.578 8.075 1.503 RESID 697 (Q): N 124.563 124.563 122.735 1.828 RESID 697 (Q): H 7.978 7.978 9.269 -1.291 RESID 700 (K): HA 4.565 4.565 4.369 0.196 RESID 705 (F): HA 5.578 5.578 4.926 0.652 RESID 705 (F): CA 56.172 56.172 57.533 -1.361 RESID 705 (F): CB 44.939 44.939 44.306 0.633 RESID 706 (A): N 120.633 120.633 123.141 -2.508 RESID 706 (A): HA 5.298 5.298 5.363 -0.065 RESID 706 (A): CA 51.199 51.199 51.979 -0.780 RESID 706 (A): CB 22.244 22.244 22.631 -0.387 RESID 706 (A): H 9.443 9.443 9.115 0.328 RESID 707 (I): N 120.657 120.657 121.686 -1.029 RESID 707 (I): HA 5.046 5.046 4.850 0.196 RESID 707 (I): CA 60.110 60.110 60.286 -0.176 RESID 707 (I): CB 41.247 41.247 40.158 1.089 RESID 707 (I): H 9.539 9.539 8.281 1.258 RESID 708 (S): N 123.520 123.520 123.810 -0.290 RESID 708 (S): HA 5.572 5.572 5.219 0.353 RESID 708 (S): CA 58.172 58.172 57.935 0.237 RESID 708 (S): CB 65.215 65.215 64.157 1.058 RESID 708 (S): H 8.974 8.974 9.387 -0.413 RESID 709 (I): N 122.341 122.341 125.552 -3.211 RESID 709 (I): HA 5.199 5.199 4.915 0.284 RESID 709 (I): CA 57.953 57.953 59.781 -1.828 RESID 709 (I): CB 42.742 42.742 41.645 1.097 RESID 709 (I): H 8.967 8.967 9.051 -0.084 RESID 710 (K): N 129.170 129.170 126.638 2.532 RESID 710 (K): HA 4.652 4.652 4.818 -0.166 RESID 710 (K): CA 54.455 54.455 55.440 -0.985 RESID 710 (K): CB 33.131 33.131 33.035 0.096 RESID 710 (K): H 8.526 8.526 9.431 -0.905 RESID 711 (Y): N 129.258 129.258 128.721 0.537 RESID 711 (Y): HA 4.423 4.423 4.695 -0.272 RESID 711 (Y): CA 59.607 59.607 57.157 2.450 RESID 711 (Y): CB 40.762 40.762 41.102 -0.340 RESID 711 (Y): H 9.101 9.101 9.543 -0.442 RESID 712 (N): N 128.098 128.098 126.289 1.809 RESID 712 (N): HA 4.038 4.038 4.474 -0.436 RESID 712 (N): CA 54.240 54.240 54.435 -0.195 RESID 712 (N): CB 36.737 36.737 37.882 -1.145 RESID 712 (N): H 8.922 8.922 10.200 -1.278 RESID 713 (V): N 114.027 114.027 109.180 4.847 RESID 713 (V): HA 3.607 3.607 3.788 -0.181 RESID 713 (V): CA 63.957 63.957 64.373 -0.416 RESID 713 (V): CB 31.371 31.371 30.427 0.944 RESID 713 (V): H 8.642 8.642 9.196 -0.554 RESID 714 (E): N 119.360 119.360 118.214 1.146 RESID 714 (E): HA 4.519 4.519 4.716 -0.197 RESID 714 (E): CA 54.795 54.795 54.913 -0.118 RESID 714 (E): CB 33.523 33.523 34.328 -0.805 RESID 714 (E): H 7.630 7.630 7.273 0.357 RESID 715 (V): N 120.212 120.212 121.094 -0.882 RESID 715 (V): HA 4.358 4.358 4.893 -0.535 RESID 715 (V): CA 61.662 61.662 60.899 0.763 RESID 715 (V): CB 31.963 31.963 34.072 -2.109 RESID 715 (V): H 8.328 8.328 8.541 -0.213 RESID 716 (K): N 125.947 125.947 125.390 0.557 RESID 716 (K): HA 4.309 4.309 4.657 -0.348 RESID 716 (K): CA 52.971 52.971 54.720 -1.749 RESID 716 (K): CB 34.121 34.121 34.715 -0.594 RESID 716 (K): H 8.765 8.765 9.026 -0.261 RESID 717 (H): N 118.931 118.931 125.630 -6.699 RESID 717 (H): HA 5.655 5.655 5.615 0.040 RESID 717 (H): CA 54.412 54.412 54.614 -0.202 RESID 717 (H): CB 34.050 34.050 30.590 3.459 RESID 717 (H): H 8.353 8.353 8.799 -0.446 RESID 718 (I): N 125.077 125.077 125.715 -0.638 RESID 718 (I): HA 4.460 4.460 4.252 0.208 RESID 718 (I): CA 59.723 59.723 58.587 1.136 RESID 718 (I): CB 42.756 42.756 40.207 2.549 RESID 718 (I): H 9.803 9.803 8.275 1.528 RESID 719 (K): N 129.076 129.076 124.796 4.280 RESID 719 (K): H 9.011 9.011 8.493 0.518 RESID 720 (I): HA 4.437 4.437 4.448 -0.011 RESID 720 (I): CA 60.639 60.639 60.826 -0.187 RESID 720 (I): CB 38.204 38.204 38.772 -0.568 RESID 721 (M): HA 4.645 4.645 4.530 0.115 RESID 721 (M): CA 55.188 55.188 56.752 -1.564 RESID 721 (M): CB 34.335 34.335 34.353 -0.018 RESID 722 (T): N 112.877 112.877 114.728 -1.851 RESID 722 (T): HA 5.052 5.052 4.770 0.282 RESID 722 (T): CA 59.653 59.653 61.923 -2.271 RESID 722 (T): CB 70.455 70.455 70.035 0.420 RESID 722 (T): H 8.551 8.551 8.044 0.507 RESID 723 (A): N 125.685 125.685 130.211 -4.526 RESID 723 (A): HA 4.291 4.291 4.422 -0.131 RESID 723 (A): CA 52.937 52.937 53.410 -0.473 RESID 723 (A): CB 20.204 20.204 19.471 0.733 RESID 723 (A): H 7.653 7.653 8.370 -0.717 RESID 724 (E): N 119.015 119.015 121.176 -2.161 RESID 724 (E): HA 3.844 3.844 4.246 -0.402 RESID 724 (E): CA 56.983 56.983 55.272 1.711 RESID 724 (E): CB 27.491 27.491 27.403 0.088 RESID 724 (E): H 9.128 9.128 8.574 0.554 RESID 725 (G): N 105.451 105.451 106.106 -0.655 RESID 725 (G): CA 45.605 45.605 45.757 -0.152 RESID 725 (G): H 8.327 8.327 8.184 0.143 RESID 726 (L): N 119.657 119.657 117.846 1.811 RESID 726 (L): HA 4.896 4.896 5.254 -0.358 RESID 726 (L): CA 53.042 53.042 52.725 0.317 RESID 726 (L): CB 44.321 44.321 45.814 -1.493 RESID 726 (L): H 7.327 7.327 7.222 0.105 RESID 727 (Y): N 120.023 120.023 118.200 1.823 RESID 727 (Y): HA 5.072 5.072 5.740 -0.668 RESID 727 (Y): CA 57.129 57.129 56.430 0.699 RESID 727 (Y): CB 40.985 40.985 41.697 -0.712 RESID 727 (Y): H 9.042 9.042 9.720 -0.678 RESID 728 (R): N 118.994 118.994 120.728 -1.734 RESID 728 (R): HA 5.158 5.158 4.993 0.165 RESID 728 (R): CA 55.679 55.679 55.451 0.228 RESID 728 (R): CB 33.960 33.960 33.072 0.888 RESID 728 (R): H 8.972 8.972 9.006 -0.034 RESID 729 (I): N 113.700 113.700 118.338 -4.638 RESID 729 (I): HA 4.863 4.863 4.294 0.569 RESID 729 (I): CA 61.842 61.842 62.192 -0.350 RESID 729 (I): CB 39.840 39.840 37.674 2.166 RESID 729 (I): H 9.669 9.669 8.887 0.782 RESID 730 (T): N 113.976 113.976 114.872 -0.896 RESID 730 (T): HA 4.645 4.645 4.481 0.164 RESID 730 (T): CA 59.136 59.136 60.351 -1.215 RESID 730 (T): CB 70.647 70.647 71.020 -0.373 RESID 730 (T): H 8.034 8.034 7.651 0.383 RESID 731 (E): N 120.630 120.630 127.428 -6.798 RESID 731 (E): HA 3.945 3.945 4.112 -0.167 RESID 731 (E): CA 58.559 58.559 59.076 -0.517 RESID 731 (E): CB 29.531 29.531 28.471 1.060 RESID 731 (E): H 8.713 8.713 9.012 -0.299 RESID 732 (K): N 114.912 114.912 116.441 -1.529 RESID 732 (K): HA 4.026 4.026 4.360 -0.334 RESID 732 (K): CA 57.421 57.421 56.697 0.724 RESID 732 (K): CB 33.066 33.066 32.974 0.092 RESID 732 (K): H 7.920 7.920 7.795 0.125 RESID 733 (K): N 118.992 118.992 119.690 -0.698 RESID 733 (K): HA 4.194 4.194 4.617 -0.423 RESID 733 (K): CA 55.184 55.184 54.341 0.843 RESID 733 (K): CB 34.592 34.592 36.567 -1.975 RESID 733 (K): H 6.907 6.907 8.178 -1.271 RESID 734 (A): N 127.126 127.126 120.648 6.478 RESID 734 (A): HA 4.963 4.963 4.686 0.277 RESID 734 (A): CA 50.034 50.034 52.446 -2.412 RESID 734 (A): CB 23.130 23.130 20.371 2.759 RESID 734 (A): H 8.011 8.011 8.296 -0.285 RESID 735 (F): N 116.985 116.985 120.628 -3.643 RESID 735 (F): HA 4.757 4.757 4.768 -0.011 RESID 735 (F): CA 56.854 56.854 57.098 -0.244 RESID 735 (F): CB 43.677 43.677 43.966 -0.289 RESID 735 (F): H 9.112 9.112 9.026 0.086 RESID 736 (R): N 119.495 119.495 120.019 -0.524 RESID 736 (R): HA 4.501 4.501 4.612 -0.111 RESID 736 (R): CA 56.994 56.994 56.777 0.217 RESID 736 (R): CB 30.134 30.134 30.971 -0.837 RESID 736 (R): H 9.105 9.105 8.605 0.500 RESID 737 (G): N 104.035 104.035 103.691 0.344 RESID 737 (G): CA 44.803 44.803 43.600 1.203 RESID 737 (G): H 7.145 7.145 7.737 -0.592 RESID 738 (L): N 120.978 120.978 122.665 -1.687 RESID 738 (L): HA 3.375 3.375 3.890 -0.515 RESID 738 (L): CA 57.113 57.113 58.295 -1.182 RESID 738 (L): CB 42.102 42.102 41.502 0.600 RESID 738 (L): H 7.856 7.856 8.271 -0.415 RESID 739 (T): N 112.335 112.335 113.014 -0.679 RESID 739 (T): HA 3.575 3.575 3.928 -0.353 RESID 739 (T): CA 66.466 66.466 66.848 -0.382 RESID 739 (T): CB 67.415 67.415 68.252 -0.837 RESID 739 (T): H 8.128 8.128 8.521 -0.393 RESID 740 (E): N 121.095 121.095 121.204 -0.109 RESID 740 (E): HA 3.825 3.825 4.167 -0.342 RESID 740 (E): CA 60.108 60.108 58.953 1.155 RESID 740 (E): CB 29.568 29.568 28.945 0.623 RESID 740 (E): H 8.132 8.132 7.797 0.335 RESID 741 (L): N 121.776 121.776 120.838 0.938 RESID 741 (L): HA 2.008 2.008 2.576 -0.568 RESID 741 (L): CA 58.593 58.593 56.809 1.784 RESID 741 (L): CB 41.953 41.953 41.014 0.939 RESID 741 (L): H 6.767 6.767 7.121 -0.354 RESID 742 (V): N 119.301 119.301 119.821 -0.520 RESID 742 (V): HA 2.721 2.721 3.257 -0.536 RESID 742 (V): CA 66.924 66.924 66.664 0.260 RESID 742 (V): CB 31.237 31.237 30.566 0.671 RESID 742 (V): H 7.691 7.691 8.475 -0.784 RESID 743 (E): N 116.248 116.248 117.674 -1.426 RESID 743 (E): HA 4.054 4.054 3.904 0.150 RESID 743 (E): CA 59.061 59.061 58.711 0.350 RESID 743 (E): CB 29.409 29.409 29.506 -0.097 RESID 743 (E): H 8.176 8.176 8.740 -0.564 RESID 744 (F): N 119.391 119.391 120.714 -1.323 RESID 744 (F): HA 3.894 3.894 4.197 -0.303 RESID 744 (F): CA 62.586 62.586 60.350 2.236 RESID 744 (F): CB 39.875 39.875 39.357 0.518 RESID 744 (F): H 7.567 7.567 7.404 0.163 RESID 745 (Y): N 117.678 117.678 117.431 0.247 RESID 745 (Y): HA 4.979 4.979 4.301 0.678 RESID 745 (Y): CA 60.938 60.938 57.798 3.140 RESID 745 (Y): CB 36.848 36.848 37.125 -0.277 RESID 745 (Y): H 7.527 7.527 7.484 0.043 RESID 746 (Q): N 118.450 118.450 118.290 0.160 RESID 746 (Q): HA 4.331 4.331 3.828 0.503 RESID 746 (Q): CA 58.212 58.212 58.868 -0.656 RESID 746 (Q): CB 30.218 30.218 28.293 1.925 RESID 746 (Q): H 7.884 7.884 7.659 0.225 RESID 747 (Q): N 114.603 114.603 114.169 0.434 RESID 747 (Q): HA 4.261 4.261 4.243 0.018 RESID 747 (Q): CA 55.356 55.356 55.357 -0.001 RESID 747 (Q): CB 30.837 30.837 30.003 0.834 RESID 747 (Q): H 6.870 6.870 7.568 -0.698 RESID 748 (N): N 119.068 119.068 117.652 1.416 RESID 748 (N): HA 4.452 4.452 4.749 -0.297 RESID 748 (N): CA 52.094 52.094 52.290 -0.196 RESID 748 (N): CB 41.310 41.310 40.177 1.133 RESID 748 (N): H 7.448 7.448 7.261 0.187 RESID 749 (S): N 111.498 111.498 117.672 -6.174 RESID 749 (S): HA 3.732 3.732 4.253 -0.521 RESID 749 (S): CA 58.103 58.103 59.055 -0.952 RESID 749 (S): CB 62.795 62.795 63.720 -0.925 RESID 749 (S): H 8.194 8.194 8.632 -0.438 RESID 750 (L): N 126.044 126.044 126.460 -0.416 RESID 750 (L): HA 4.173 4.173 2.904 1.269 RESID 750 (L): CA 57.145 57.145 57.208 -0.063 RESID 750 (L): CB 42.533 42.533 41.051 1.482 RESID 750 (L): H 8.367 8.367 9.041 -0.674 RESID 751 (K): N 121.037 121.037 117.972 3.065 RESID 751 (K): HA 4.225 4.225 4.085 0.140 RESID 751 (K): CA 57.833 57.833 58.816 -0.983 RESID 751 (K): CB 32.158 32.158 31.382 0.776 RESID 751 (K): H 8.329 8.329 7.342 0.987 RESID 752 (D): N 116.351 116.351 119.908 -3.557 RESID 752 (D): HA 4.387 4.387 4.658 -0.271 RESID 752 (D): CA 55.980 55.980 57.065 -1.085 RESID 752 (D): CB 41.000 41.000 41.247 -0.247 RESID 752 (D): H 7.246 7.246 7.547 -0.301 RESID 753 (C): N 115.599 115.599 117.295 -1.696 RESID 753 (C): HA 4.258 4.258 4.578 -0.320 RESID 753 (C): CA 59.020 59.020 61.814 -2.794 RESID 753 (C): CB 29.603 29.603 30.759 -1.156 RESID 753 (C): H 7.923 7.923 8.645 -0.722 RESID 754 (F): N 118.650 118.650 119.612 -0.962 RESID 754 (F): HA 4.703 4.703 4.298 0.405 RESID 754 (F): CA 56.359 56.359 59.591 -3.232 RESID 754 (F): CB 40.918 40.918 39.828 1.090 RESID 754 (F): H 8.064 8.064 8.630 -0.566 RESID 755 (K): N 122.591 122.591 122.056 0.535 RESID 755 (K): HA 4.128 4.128 4.231 -0.103 RESID 755 (K): CA 58.951 58.951 58.471 0.480 RESID 755 (K): CB 32.380 32.380 31.800 0.580 RESID 755 (K): H 8.362 8.362 8.488 -0.126 RESID 756 (S): N 112.333 112.333 113.635 -1.302 RESID 756 (S): HA 4.287 4.287 4.264 0.023 RESID 756 (S): CA 58.835 58.835 58.778 0.057 RESID 756 (S): CB 63.096 63.096 63.572 -0.476 RESID 756 (S): H 8.399 8.399 8.002 0.397 RESID 757 (L): N 125.918 125.918 126.073 -0.155 RESID 757 (L): HA 3.909 3.909 3.887 0.022 RESID 757 (L): CA 52.643 52.643 55.740 -3.097 RESID 757 (L): CB 41.585 41.585 41.189 0.396 RESID 757 (L): H 7.866 7.866 7.826 0.040 RESID 758 (D): N 119.829 119.829 124.236 -4.407 RESID 758 (D): HA 4.488 4.488 4.882 -0.394 RESID 758 (D): CA 51.833 51.833 53.502 -1.669 RESID 758 (D): CB 38.692 38.692 42.052 -3.360 RESID 758 (D): H 6.624 6.624 8.084 -1.460 RESID 759 (T): N 115.684 115.684 116.173 -0.489 RESID 759 (T): HA 4.620 4.620 4.390 0.230 RESID 759 (T): CA 59.935 59.935 60.984 -1.049 RESID 759 (T): CB 68.841 68.841 70.329 -1.488 RESID 759 (T): H 7.530 7.530 7.980 -0.450 RESID 760 (T): N 113.912 113.912 112.642 1.270 RESID 760 (T): HA 4.521 4.521 4.424 0.097 RESID 760 (T): CA 60.598 60.598 59.583 1.015 RESID 760 (T): CB 70.926 70.926 71.801 -0.875 RESID 760 (T): H 7.484 7.484 7.951 -0.467 RESID 761 (L): N 117.851 117.851 122.457 -4.606 RESID 761 (L): HA 3.487 3.487 3.640 -0.153 RESID 761 (L): CA 53.645 53.645 54.797 -1.152 RESID 761 (L): CB 36.221 36.221 38.450 -2.229 RESID 761 (L): H 8.215 8.215 7.993 0.222 RESID 762 (Q): N 125.685 125.685 121.870 3.815 RESID 762 (Q): HA 3.885 3.885 3.730 0.155 RESID 762 (Q): CA 59.688 59.688 57.989 1.699 RESID 762 (Q): CB 30.738 30.738 28.834 1.903 RESID 762 (Q): H 7.062 7.062 8.092 -1.030 RESID 763 (F): N 115.488 115.488 110.932 4.556 RESID 763 (F): HA 5.507 5.507 5.126 0.381 RESID 763 (F): CA 53.076 53.076 54.494 -1.418 RESID 763 (F): CB 40.964 40.964 39.092 1.872 RESID 763 (F): H 7.908 7.908 7.251 0.657 RESID 764 (P): HA 3.585 3.585 4.419 -0.834 RESID 764 (P): CA 62.683 62.683 61.952 0.731 RESID 764 (P): CB 32.426 32.426 32.174 0.252 RESID 765 (F): N 120.710 120.710 122.922 -2.212 RESID 765 (F): HA 4.102 4.102 4.194 -0.092 RESID 765 (F): CA 60.580 60.580 60.144 0.437 RESID 765 (F): CB 38.308 38.308 38.222 0.086 RESID 765 (F): H 8.268 8.268 9.247 -0.979 RESID 766 (K): N 119.510 119.510 116.637 2.873 RESID 766 (K): HA 3.914 3.914 3.222 0.692 RESID 766 (K): CA 56.842 56.842 56.898 -0.056 RESID 766 (K): CB 32.776 32.776 31.587 1.189 RESID 766 (K): H 6.766 6.766 7.754 -0.988 N HA C CA CB H RESID 663 (M): ----- 0.360 ----- -1.524 1.597 ----- RESID 664 (Q): 5.114 0.277 ----- -0.419 2.399 -0.402 RESID 665 (D): 2.081 0.076 ----- -0.308 2.235 -0.422 RESID 666 (L): 2.820 0.186 ----- -0.880 0.050 -0.246 RESID 667 (S): -1.971 -0.026 ----- ----- 0.419 0.017 RESID 668 (V): -1.152 0.059 ----- -1.410 0.050 -0.595 RESID 669 (H): 0.492 -0.124 ----- 1.004 1.320 -0.443 RESID 670 (L): -2.383 -0.090 ----- -0.888 -0.753 0.385 RESID 671 (W): -4.671 0.116 ----- -2.094 5.195 -0.394 RESID 672 (Y): 0.452 0.173 ----- 0.598 -0.241 -0.645 RESID 673 (A): 0.605 -0.126 ----- -0.442 2.414 0.160 RESID 674 (G): -5.227 ----- ----- -1.693 ----- -2.479 RESID 675 (P): ----- 0.548 ----- -1.010 -1.634 ----- RESID 676 (M): 5.934 -0.056 ----- -0.431 1.874 0.634 RESID 677 (E): 2.057 -0.274 ----- 0.491 -1.051 0.066 RESID 678 (R): 3.576 -0.413 ----- 1.131 0.575 0.467 RESID 679 (A): -0.761 -0.088 ----- -0.014 0.040 0.493 RESID 680 (G): -0.915 ----- ----- 0.346 ----- -0.608 RESID 681 (A): -0.611 0.111 ----- -0.187 0.317 -0.974 RESID 682 (E): -2.697 -0.250 ----- 0.687 -1.168 -0.927 RESID 683 (S): -3.567 -0.005 ----- ----- -0.044 -0.880 RESID 684 (I): -1.528 0.055 ----- -1.225 0.223 -0.135 RESID 685 (L): -3.942 0.198 ----- -3.078 2.385 -1.288 RESID 686 (A): -0.251 -0.240 ----- 0.815 0.722 -1.559 RESID 687 (N): -2.848 0.351 ----- -2.194 -0.782 0.729 RESID 688 (R): -1.475 0.149 ----- -3.851 -2.418 -0.749 RESID 689 (S): 0.591 -0.118 ----- 0.264 0.230 -0.133 RESID 690 (D): 3.194 0.211 ----- -0.691 0.016 0.266 RESID 691 (G): -5.371 ----- ----- 0.413 ----- 0.629 RESID 692 (T): -0.318 0.928 ----- -2.445 -1.361 0.367 RESID 693 (F): 1.584 0.080 ----- -0.183 1.730 -0.200 RESID 694 (L): 1.483 -0.394 ----- -1.452 1.748 -0.074 RESID 695 (V): 3.724 0.345 ----- 0.712 -2.046 -0.038 RESID 696 (R): 0.063 0.772 ----- -2.733 1.098 1.503 RESID 697 (Q): 1.828 ----- ----- ----- ----- -1.291 RESID 700 (K): ----- 0.196 ----- ----- ----- ----- RESID 705 (F): ----- 0.652 ----- -1.361 0.633 ----- RESID 706 (A): -2.508 -0.065 ----- -0.780 -0.387 0.328 RESID 707 (I): -1.029 0.196 ----- -0.176 1.089 1.258 RESID 708 (S): -0.290 0.353 ----- 0.237 1.058 -0.413 RESID 709 (I): -3.211 0.284 ----- -1.828 1.097 -0.084 RESID 710 (K): 2.532 -0.166 ----- -0.985 0.096 -0.905 RESID 711 (Y): 0.537 -0.272 ----- 2.450 -0.340 -0.442 RESID 712 (N): 1.809 -0.436 ----- -0.195 -1.145 -1.278 RESID 713 (V): 4.847 -0.181 ----- -0.416 0.944 -0.554 RESID 714 (E): 1.146 -0.197 ----- -0.118 -0.805 0.357 RESID 715 (V): -0.882 -0.535 ----- 0.763 -2.109 -0.213 RESID 716 (K): 0.557 -0.348 ----- -1.749 -0.594 -0.261 RESID 717 (H): -6.699 0.040 ----- -0.202 3.459 -0.446 RESID 718 (I): -0.638 0.208 ----- 1.136 2.549 1.528 RESID 719 (K): 4.280 ----- ----- ----- ----- 0.518 RESID 720 (I): ----- -0.011 ----- -0.187 -0.568 ----- RESID 721 (M): ----- 0.115 ----- -1.564 -0.018 ----- RESID 722 (T): -1.851 0.282 ----- -2.271 0.420 0.507 RESID 723 (A): -4.526 -0.131 ----- -0.473 0.733 -0.717 RESID 724 (E): -2.161 -0.402 ----- 1.711 0.088 0.554 RESID 725 (G): -0.655 ----- ----- -0.152 ----- 0.143 RESID 726 (L): 1.811 -0.358 ----- 0.317 -1.493 0.105 RESID 727 (Y): 1.823 -0.668 ----- 0.699 -0.712 -0.678 RESID 728 (R): -1.734 0.165 ----- 0.228 0.888 -0.034 RESID 729 (I): -4.638 0.569 ----- -0.350 2.166 0.782 RESID 730 (T): -0.896 0.164 ----- -1.215 -0.373 0.383 RESID 731 (E): -6.798 -0.167 ----- -0.517 1.060 -0.299 RESID 732 (K): -1.529 -0.334 ----- 0.724 0.092 0.125 RESID 733 (K): -0.698 -0.423 ----- 0.843 -1.975 -1.271 RESID 734 (A): 6.478 0.277 ----- -2.412 2.759 -0.285 RESID 735 (F): -3.643 -0.011 ----- -0.244 -0.289 0.086 RESID 736 (R): -0.524 -0.111 ----- 0.217 -0.837 0.500 RESID 737 (G): 0.344 ----- ----- 1.203 ----- -0.592 RESID 738 (L): -1.687 -0.515 ----- -1.182 0.600 -0.415 RESID 739 (T): -0.679 -0.353 ----- -0.382 -0.837 -0.393 RESID 740 (E): -0.109 -0.342 ----- 1.155 0.623 0.335 RESID 741 (L): 0.938 -0.568 ----- 1.784 0.939 -0.354 RESID 742 (V): -0.520 -0.536 ----- 0.260 0.671 -0.784 RESID 743 (E): -1.426 0.150 ----- 0.350 -0.097 -0.564 RESID 744 (F): -1.323 -0.303 ----- 2.236 0.518 0.163 RESID 745 (Y): 0.247 0.678 ----- 3.140 -0.277 0.043 RESID 746 (Q): 0.160 0.503 ----- -0.656 1.925 0.225 RESID 747 (Q): 0.434 0.018 ----- -0.001 0.834 -0.698 RESID 748 (N): 1.416 -0.297 ----- -0.196 1.133 0.187 RESID 749 (S): -6.174 -0.521 ----- -0.952 -0.925 -0.438 RESID 750 (L): -0.416 1.269 ----- -0.063 1.482 -0.674 RESID 751 (K): 3.065 0.140 ----- -0.983 0.776 0.987 RESID 752 (D): -3.557 -0.271 ----- -1.085 -0.247 -0.301 RESID 753 (C): -1.696 -0.320 ----- -2.794 -1.156 -0.722 RESID 754 (F): -0.962 0.405 ----- -3.232 1.090 -0.566 RESID 755 (K): 0.535 -0.103 ----- 0.480 0.580 -0.126 RESID 756 (S): -1.302 0.023 ----- 0.057 -0.476 0.397 RESID 757 (L): -0.155 0.022 ----- -3.097 0.396 0.040 RESID 758 (D): -4.407 -0.394 ----- -1.669 -3.360 -1.460 RESID 759 (T): -0.489 0.230 ----- -1.049 -1.488 -0.450 RESID 760 (T): 1.270 0.097 ----- 1.015 -0.875 -0.467 RESID 761 (L): -4.606 -0.153 ----- -1.152 -2.229 0.222 RESID 762 (Q): 3.815 0.155 ----- 1.699 1.903 -1.030 RESID 763 (F): 4.556 0.381 ----- -1.418 1.872 0.657 RESID 764 (P): ----- -0.834 ----- 0.731 0.252 ----- RESID 765 (F): -2.212 -0.092 ----- 0.437 0.086 -0.979 RESID 766 (K): 2.873 0.692 ----- -0.056 1.189 -0.988 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 91 Average Difference: 0.387 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 100 Average Difference: -0.027 +/- 0.379 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: 1.365 ppm Count: 94 Average Difference: 0.405 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 91 Average Difference: -0.313 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 91 Average Difference: 0.200 +/- 0.677 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.481 0.145 RESID 662 (H): CA 56.778 56.778 57.484 -0.706 RESID 662 (H): CB 31.154 31.154 30.109 1.045 RESID 663 (M): HA 4.393 4.393 4.750 -0.357 RESID 663 (M): CA 55.716 55.716 55.206 0.510 RESID 663 (M): CB 32.531 32.531 32.743 -0.212 RESID 664 (Q): N 121.461 121.461 120.005 1.456 RESID 664 (Q): HA 4.194 4.194 3.937 0.257 RESID 664 (Q): CA 56.303 56.303 59.194 -2.891 RESID 664 (Q): CB 29.487 29.487 27.892 1.595 RESID 664 (Q): H 8.347 8.347 8.890 -0.543 RESID 665 (D): N 121.497 121.497 121.358 0.139 RESID 665 (D): HA 4.498 4.498 4.245 0.253 RESID 665 (D): CA 54.025 54.025 55.034 -1.009 RESID 665 (D): CB 40.688 40.688 39.628 1.060 RESID 665 (D): H 8.265 8.265 8.597 -0.332 RESID 666 (L): N 123.706 123.706 122.786 0.920 RESID 666 (L): HA 3.897 3.897 3.977 -0.080 RESID 666 (L): CA 55.680 55.680 55.733 -0.052 RESID 666 (L): CB 40.822 40.822 41.578 -0.756 RESID 666 (L): H 8.092 8.092 7.963 0.129 RESID 667 (S): N 111.906 111.906 114.241 -2.335 RESID 667 (S): HA 4.138 4.138 4.257 -0.119 RESID 667 (S): CB 63.099 63.099 62.764 0.335 RESID 667 (S): H 7.959 7.959 7.974 -0.015 RESID 668 (V): N 114.510 114.510 115.082 -0.572 RESID 668 (V): HA 3.809 3.809 3.775 0.034 RESID 668 (V): CA 62.152 62.152 63.114 -0.962 RESID 668 (V): CB 31.112 31.112 31.679 -0.567 RESID 668 (V): H 6.671 6.671 6.792 -0.121 RESID 669 (H): N 120.261 120.261 119.327 0.934 RESID 669 (H): HA 4.240 4.240 4.376 -0.136 RESID 669 (H): CA 55.665 55.665 54.269 1.396 RESID 669 (H): CB 29.748 29.748 28.764 0.984 RESID 669 (H): H 7.210 7.210 7.359 -0.149 RESID 670 (L): N 123.545 123.545 126.141 -2.596 RESID 670 (L): HA 3.874 3.874 3.966 -0.092 RESID 670 (L): CA 56.523 56.523 57.274 -0.751 RESID 670 (L): CB 41.324 41.324 42.030 -0.706 RESID 670 (L): H 9.109 9.109 8.758 0.351 RESID 671 (W): N 107.363 107.363 111.952 -4.589 RESID 671 (W): HA 4.707 4.707 4.565 0.142 RESID 671 (W): CA 53.017 53.017 55.115 -2.098 RESID 671 (W): CB 32.982 32.982 27.992 4.990 RESID 671 (W): H 6.363 6.363 6.857 -0.494 RESID 672 (Y): N 122.656 122.656 122.636 0.020 RESID 672 (Y): HA 5.119 5.119 4.999 0.120 RESID 672 (Y): CA 59.397 59.397 58.878 0.519 RESID 672 (Y): CB 38.439 38.439 38.314 0.125 RESID 672 (Y): H 7.470 7.470 8.110 -0.640 RESID 673 (A): N 129.734 129.734 129.220 0.514 RESID 673 (A): HA 4.564 4.564 4.598 -0.034 RESID 673 (A): CA 51.387 51.387 51.554 -0.167 RESID 673 (A): CB 22.093 22.093 19.600 2.493 RESID 673 (A): H 9.121 9.121 8.987 0.134 RESID 674 (G): N 103.472 103.472 108.587 -5.115 RESID 674 (G): CA 44.938 44.938 47.135 -2.197 RESID 674 (G): H 5.211 5.211 7.470 -2.259 RESID 675 (P): HA 5.039 5.039 4.362 0.677 RESID 675 (P): CA 62.400 62.400 63.814 -1.414 RESID 675 (P): CB 30.129 30.129 31.872 -1.743 RESID 676 (M): N 126.281 126.281 119.966 6.315 RESID 676 (M): HA 4.179 4.179 4.244 -0.065 RESID 676 (M): CA 56.351 56.351 55.406 0.946 RESID 676 (M): CB 35.743 35.743 33.281 2.462 RESID 676 (M): H 8.089 8.089 7.874 0.215 RESID 677 (E): N 126.079 126.079 121.819 4.260 RESID 677 (E): HA 4.341 4.341 4.523 -0.182 RESID 677 (E): CA 55.731 55.731 55.203 0.528 RESID 677 (E): CB 30.559 30.559 31.173 -0.614 RESID 677 (E): H 8.747 8.747 8.482 0.265 RESID 678 (R): N 124.055 124.055 120.140 3.915 RESID 678 (R): HA 3.251 3.251 3.939 -0.688 RESID 678 (R): CA 60.814 60.814 58.979 1.835 RESID 678 (R): CB 29.983 29.983 29.382 0.601 RESID 678 (R): H 9.104 9.104 8.600 0.504 RESID 679 (A): N 118.664 118.664 120.177 -1.513 RESID 679 (A): HA 4.006 4.006 4.377 -0.371 RESID 679 (A): CA 55.179 55.179 54.815 0.364 RESID 679 (A): CB 18.103 18.103 18.146 -0.043 RESID 679 (A): H 8.714 8.714 7.926 0.788 RESID 680 (G): N 106.394 106.394 106.129 0.265 RESID 680 (G): CA 46.816 46.816 46.499 0.317 RESID 680 (G): H 7.243 7.243 8.293 -1.050 RESID 681 (A): N 124.684 124.684 124.531 0.153 RESID 681 (A): HA 3.963 3.963 3.847 0.116 RESID 681 (A): CA 54.544 54.544 54.900 -0.356 RESID 681 (A): CB 18.889 18.889 18.206 0.683 RESID 681 (A): H 7.596 7.596 7.808 -0.212 RESID 682 (E): N 115.855 115.855 117.737 -1.882 RESID 682 (E): HA 3.727 3.727 4.055 -0.328 RESID 682 (E): CA 60.292 60.292 59.460 0.832 RESID 682 (E): CB 28.244 28.244 29.105 -0.861 RESID 682 (E): H 8.235 8.235 8.220 0.016 RESID 683 (S): N 112.970 112.970 114.862 -1.892 RESID 683 (S): HA 4.185 4.185 4.257 -0.072 RESID 683 (S): CB 62.858 62.858 62.663 0.195 RESID 683 (S): H 7.761 7.761 7.761 -0.000 RESID 684 (I): N 119.799 119.799 119.662 0.137 RESID 684 (I): HA 3.937 3.937 4.055 -0.118 RESID 684 (I): CA 63.728 63.728 63.914 -0.186 RESID 684 (I): CB 38.472 38.472 38.792 -0.320 RESID 684 (I): H 7.537 7.537 7.431 0.106 RESID 685 (L): N 117.098 117.098 121.111 -4.013 RESID 685 (L): HA 4.145 4.145 3.999 0.146 RESID 685 (L): CA 55.314 55.314 58.362 -3.048 RESID 685 (L): CB 43.547 43.547 41.232 2.315 RESID 685 (L): H 7.456 7.456 8.661 -1.205 RESID 686 (A): N 121.254 121.254 121.872 -0.618 RESID 686 (A): HA 3.717 3.717 3.969 -0.252 RESID 686 (A): CA 56.446 56.446 55.710 0.736 RESID 686 (A): CB 18.792 18.792 18.125 0.667 RESID 686 (A): H 7.567 7.567 9.046 -1.479 RESID 687 (N): N 112.860 112.860 115.004 -2.144 RESID 687 (N): HA 4.972 4.972 4.619 0.353 RESID 687 (N): CA 52.045 52.045 54.113 -2.068 RESID 687 (N): CB 38.406 38.406 39.084 -0.678 RESID 687 (N): H 8.476 8.476 8.149 0.327 RESID 688 (R): N 117.676 117.676 118.942 -1.266 RESID 688 (R): HA 4.595 4.595 4.511 0.084 RESID 688 (R): CA 52.016 52.016 55.483 -3.467 RESID 688 (R): CB 29.096 29.096 31.848 -2.752 RESID 688 (R): H 7.283 7.283 7.787 -0.504 RESID 689 (S): N 114.481 114.481 114.358 0.123 RESID 689 (S): HA 4.345 4.345 4.516 -0.171 RESID 689 (S): CA 58.465 58.465 58.625 -0.160 RESID 689 (S): CB 64.373 64.373 64.284 0.089 RESID 689 (S): H 8.444 8.444 8.546 -0.102 RESID 690 (D): N 125.581 125.581 119.967 5.614 RESID 690 (D): HA 4.453 4.453 4.436 0.017 RESID 690 (D): CA 56.303 56.303 55.335 0.968 RESID 690 (D): CB 40.748 40.748 40.075 0.673 RESID 690 (D): H 8.959 8.959 8.520 0.439 RESID 691 (G): N 108.240 108.240 112.938 -4.698 RESID 691 (G): CA 45.159 45.159 44.829 0.330 RESID 691 (G): H 9.595 9.595 9.209 0.386 RESID 692 (T): N 120.797 120.797 121.125 -0.328 RESID 692 (T): HA 5.816 5.816 5.079 0.737 RESID 692 (T): CA 63.419 63.419 65.636 -2.217 RESID 692 (T): CB 67.888 67.888 69.263 -1.375 RESID 692 (T): H 8.243 8.243 7.663 0.580 RESID 693 (F): N 124.100 124.100 122.407 1.693 RESID 693 (F): HA 6.022 6.022 5.964 0.058 RESID 693 (F): CA 55.149 55.149 55.300 -0.151 RESID 693 (F): CB 45.023 45.023 43.167 1.855 RESID 693 (F): H 8.981 8.981 9.182 -0.201 RESID 694 (L): N 115.868 115.868 113.079 2.789 RESID 694 (L): HA 5.092 5.092 5.359 -0.267 RESID 694 (L): CA 53.134 53.134 54.982 -1.848 RESID 694 (L): CB 47.132 47.132 44.857 2.275 RESID 694 (L): H 9.078 9.078 9.038 0.040 RESID 695 (V): N 120.878 120.878 117.355 3.523 RESID 695 (V): HA 5.267 5.267 5.056 0.211 RESID 695 (V): CA 61.052 61.052 60.858 0.194 RESID 695 (V): CB 34.126 34.126 36.089 -1.963 RESID 695 (V): H 9.186 9.186 9.177 0.009 RESID 696 (R): N 122.571 122.571 123.981 -1.410 RESID 696 (R): HA 5.309 5.309 4.732 0.577 RESID 696 (R): CA 51.608 51.608 53.892 -2.284 RESID 696 (R): CB 33.983 33.983 32.872 1.111 RESID 696 (R): H 9.578 9.578 8.055 1.523 RESID 697 (Q): N 124.563 124.563 119.329 5.234 RESID 697 (Q): H 7.978 7.978 8.759 -0.781 RESID 700 (K): HA 4.565 4.565 4.391 0.174 RESID 705 (F): HA 5.578 5.578 5.803 -0.225 RESID 705 (F): CA 56.172 56.172 55.242 0.930 RESID 705 (F): CB 44.939 44.939 42.647 2.292 RESID 706 (A): N 120.633 120.633 122.067 -1.434 RESID 706 (A): HA 5.298 5.298 4.895 0.403 RESID 706 (A): CA 51.199 51.199 52.675 -1.476 RESID 706 (A): CB 22.244 22.244 21.587 0.657 RESID 706 (A): H 9.443 9.443 8.897 0.546 RESID 707 (I): N 120.657 120.657 125.099 -4.442 RESID 707 (I): HA 5.046 5.046 4.941 0.105 RESID 707 (I): CA 60.110 60.110 60.571 -0.461 RESID 707 (I): CB 41.247 41.247 39.981 1.266 RESID 707 (I): H 9.539 9.539 8.294 1.245 RESID 708 (S): N 123.520 123.520 121.442 2.078 RESID 708 (S): HA 5.572 5.572 5.616 -0.044 RESID 708 (S): CA 58.172 58.172 56.778 1.394 RESID 708 (S): CB 65.215 65.215 64.865 0.350 RESID 708 (S): H 8.974 8.974 9.211 -0.237 RESID 709 (I): N 122.341 122.341 124.238 -1.897 RESID 709 (I): HA 5.199 5.199 4.898 0.301 RESID 709 (I): CA 57.953 57.953 59.831 -1.879 RESID 709 (I): CB 42.742 42.742 42.173 0.569 RESID 709 (I): H 8.967 8.967 8.878 0.089 RESID 710 (K): N 129.170 129.170 126.351 2.819 RESID 710 (K): HA 4.652 4.652 4.856 -0.204 RESID 710 (K): CA 54.455 54.455 55.445 -0.990 RESID 710 (K): CB 33.131 33.131 32.972 0.159 RESID 710 (K): H 8.526 8.526 9.421 -0.895 RESID 711 (Y): N 129.258 129.258 128.807 0.451 RESID 711 (Y): HA 4.423 4.423 4.651 -0.228 RESID 711 (Y): CA 59.607 59.607 57.581 2.026 RESID 711 (Y): CB 40.762 40.762 41.728 -0.966 RESID 711 (Y): H 9.101 9.101 9.601 -0.500 RESID 712 (N): N 128.098 128.098 126.369 1.729 RESID 712 (N): HA 4.038 4.038 4.407 -0.369 RESID 712 (N): CA 54.240 54.240 54.160 0.080 RESID 712 (N): CB 36.737 36.737 37.617 -0.880 RESID 712 (N): H 8.922 8.922 8.911 0.011 RESID 713 (V): N 114.027 114.027 110.835 3.192 RESID 713 (V): HA 3.607 3.607 3.618 -0.011 RESID 713 (V): CA 63.957 63.957 64.231 -0.274 RESID 713 (V): CB 31.371 31.371 30.743 0.628 RESID 713 (V): H 8.642 8.642 8.374 0.268 RESID 714 (E): N 119.360 119.360 117.744 1.616 RESID 714 (E): HA 4.519 4.519 4.759 -0.240 RESID 714 (E): CA 54.795 54.795 54.624 0.171 RESID 714 (E): CB 33.523 33.523 34.253 -0.730 RESID 714 (E): H 7.630 7.630 7.658 -0.028 RESID 715 (V): N 120.212 120.212 120.512 -0.300 RESID 715 (V): HA 4.358 4.358 4.940 -0.582 RESID 715 (V): CA 61.662 61.662 60.347 1.315 RESID 715 (V): CB 31.963 31.963 32.813 -0.850 RESID 715 (V): H 8.328 8.328 8.694 -0.366 RESID 716 (K): N 125.947 125.947 126.837 -0.890 RESID 716 (K): HA 4.309 4.309 4.539 -0.230 RESID 716 (K): CA 52.971 52.971 54.838 -1.867 RESID 716 (K): CB 34.121 34.121 33.586 0.535 RESID 716 (K): H 8.765 8.765 9.194 -0.429 RESID 717 (H): N 118.931 118.931 126.231 -7.300 RESID 717 (H): HA 5.655 5.655 5.264 0.391 RESID 717 (H): CA 54.412 54.412 55.173 -0.761 RESID 717 (H): CB 34.050 34.050 30.129 3.921 RESID 717 (H): H 8.353 8.353 8.730 -0.377 RESID 718 (I): N 125.077 125.077 126.377 -1.300 RESID 718 (I): HA 4.460 4.460 4.244 0.216 RESID 718 (I): CA 59.723 59.723 58.947 0.776 RESID 718 (I): CB 42.756 42.756 40.307 2.449 RESID 718 (I): H 9.803 9.803 8.627 1.176 RESID 719 (K): N 129.076 129.076 125.794 3.282 RESID 719 (K): H 9.011 9.011 8.511 0.500 RESID 720 (I): HA 4.437 4.437 4.347 0.090 RESID 720 (I): CA 60.639 60.639 61.655 -1.016 RESID 720 (I): CB 38.204 38.204 38.760 -0.555 RESID 721 (M): HA 4.645 4.645 4.941 -0.296 RESID 721 (M): CA 55.188 55.188 54.892 0.297 RESID 721 (M): CB 34.335 34.335 36.599 -2.264 RESID 722 (T): N 112.877 112.877 110.764 2.113 RESID 722 (T): HA 5.052 5.052 4.657 0.395 RESID 722 (T): CA 59.653 59.653 60.888 -1.235 RESID 722 (T): CB 70.455 70.455 69.886 0.569 RESID 722 (T): H 8.551 8.551 8.132 0.419 RESID 723 (A): N 125.685 125.685 123.996 1.689 RESID 723 (A): HA 4.291 4.291 4.489 -0.198 RESID 723 (A): CA 52.937 52.937 53.719 -0.782 RESID 723 (A): CB 20.204 20.204 19.404 0.800 RESID 723 (A): H 7.653 7.653 8.490 -0.837 RESID 724 (E): N 119.015 119.015 121.075 -2.060 RESID 724 (E): HA 3.844 3.844 4.439 -0.595 RESID 724 (E): CA 56.983 56.983 54.806 2.177 RESID 724 (E): CB 27.491 27.491 28.334 -0.843 RESID 724 (E): H 9.128 9.128 8.507 0.621 RESID 725 (G): N 105.451 105.451 106.398 -0.947 RESID 725 (G): CA 45.605 45.605 45.390 0.215 RESID 725 (G): H 8.327 8.327 7.656 0.671 RESID 726 (L): N 119.657 119.657 118.176 1.481 RESID 726 (L): HA 4.896 4.896 5.002 -0.106 RESID 726 (L): CA 53.042 53.042 53.853 -0.811 RESID 726 (L): CB 44.321 44.321 43.505 0.816 RESID 726 (L): H 7.327 7.327 7.403 -0.076 RESID 727 (Y): N 120.023 120.023 118.054 1.969 RESID 727 (Y): HA 5.072 5.072 5.443 -0.371 RESID 727 (Y): CA 57.129 57.129 56.176 0.953 RESID 727 (Y): CB 40.985 40.985 41.359 -0.374 RESID 727 (Y): H 9.042 9.042 9.727 -0.685 RESID 728 (R): N 118.994 118.994 119.649 -0.655 RESID 728 (R): HA 5.158 5.158 4.861 0.297 RESID 728 (R): CA 55.679 55.679 55.451 0.228 RESID 728 (R): CB 33.960 33.960 32.958 1.002 RESID 728 (R): H 8.972 8.972 8.874 0.098 RESID 729 (I): N 113.700 113.700 118.221 -4.521 RESID 729 (I): HA 4.863 4.863 4.261 0.602 RESID 729 (I): CA 61.842 61.842 61.968 -0.126 RESID 729 (I): CB 39.840 39.840 37.520 2.320 RESID 729 (I): H 9.669 9.669 8.803 0.866 RESID 730 (T): N 113.976 113.976 114.915 -0.939 RESID 730 (T): HA 4.645 4.645 4.453 0.192 RESID 730 (T): CA 59.136 59.136 60.150 -1.014 RESID 730 (T): CB 70.647 70.647 71.351 -0.704 RESID 730 (T): H 8.034 8.034 7.533 0.501 RESID 731 (E): N 120.630 120.630 128.937 -8.307 RESID 731 (E): HA 3.945 3.945 3.961 -0.016 RESID 731 (E): CA 58.559 58.559 59.790 -1.231 RESID 731 (E): CB 29.531 29.531 28.548 0.983 RESID 731 (E): H 8.713 8.713 9.047 -0.334 RESID 732 (K): N 114.912 114.912 117.885 -2.973 RESID 732 (K): HA 4.026 4.026 4.182 -0.156 RESID 732 (K): CA 57.421 57.421 57.501 -0.080 RESID 732 (K): CB 33.066 33.066 32.604 0.462 RESID 732 (K): H 7.920 7.920 7.679 0.241 RESID 733 (K): N 118.992 118.992 118.949 0.043 RESID 733 (K): HA 4.194 4.194 4.532 -0.338 RESID 733 (K): CA 55.184 55.184 54.643 0.541 RESID 733 (K): CB 34.592 34.592 36.196 -1.604 RESID 733 (K): H 6.907 6.907 8.213 -1.306 RESID 734 (A): N 127.126 127.126 119.871 7.255 RESID 734 (A): HA 4.963 4.963 4.634 0.329 RESID 734 (A): CA 50.034 50.034 52.340 -2.306 RESID 734 (A): CB 23.130 23.130 20.573 2.557 RESID 734 (A): H 8.011 8.011 8.344 -0.333 RESID 735 (F): N 116.985 116.985 120.394 -3.409 RESID 735 (F): HA 4.757 4.757 4.750 0.007 RESID 735 (F): CA 56.854 56.854 57.347 -0.493 RESID 735 (F): CB 43.677 43.677 43.679 -0.002 RESID 735 (F): H 9.112 9.112 9.263 -0.151 RESID 736 (R): N 119.495 119.495 121.635 -2.140 RESID 736 (R): HA 4.501 4.501 4.402 0.099 RESID 736 (R): CA 56.994 56.994 56.888 0.106 RESID 736 (R): CB 30.134 30.134 30.578 -0.444 RESID 736 (R): H 9.105 9.105 8.839 0.266 RESID 737 (G): N 104.035 104.035 104.233 -0.198 RESID 737 (G): CA 44.803 44.803 43.953 0.850 RESID 737 (G): H 7.145 7.145 7.498 -0.353 RESID 738 (L): N 120.978 120.978 122.387 -1.409 RESID 738 (L): HA 3.375 3.375 3.765 -0.390 RESID 738 (L): CA 57.113 57.113 58.292 -1.179 RESID 738 (L): CB 42.102 42.102 41.600 0.502 RESID 738 (L): H 7.856 7.856 8.043 -0.187 RESID 739 (T): N 112.335 112.335 112.854 -0.519 RESID 739 (T): HA 3.575 3.575 4.013 -0.438 RESID 739 (T): CA 66.466 66.466 66.406 0.060 RESID 739 (T): CB 67.415 67.415 68.035 -0.620 RESID 739 (T): H 8.128 8.128 8.534 -0.406 RESID 740 (E): N 121.095 121.095 119.055 2.040 RESID 740 (E): HA 3.825 3.825 4.241 -0.416 RESID 740 (E): CA 60.108 60.108 58.159 1.949 RESID 740 (E): CB 29.568 29.568 29.276 0.292 RESID 740 (E): H 8.132 8.132 8.209 -0.077 RESID 741 (L): N 121.776 121.776 119.655 2.121 RESID 741 (L): HA 2.008 2.008 2.479 -0.471 RESID 741 (L): CA 58.593 58.593 55.756 2.837 RESID 741 (L): CB 41.953 41.953 41.833 0.120 RESID 741 (L): H 6.767 6.767 7.423 -0.656 RESID 742 (V): N 119.301 119.301 119.506 -0.205 RESID 742 (V): HA 2.721 2.721 3.140 -0.419 RESID 742 (V): CA 66.924 66.924 66.816 0.108 RESID 742 (V): CB 31.237 31.237 30.472 0.765 RESID 742 (V): H 7.691 7.691 8.528 -0.837 RESID 743 (E): N 116.248 116.248 117.729 -1.481 RESID 743 (E): HA 4.054 4.054 4.092 -0.038 RESID 743 (E): CA 59.061 59.061 58.621 0.440 RESID 743 (E): CB 29.409 29.409 29.273 0.136 RESID 743 (E): H 8.176 8.176 7.835 0.341 RESID 744 (F): N 119.391 119.391 118.428 0.963 RESID 744 (F): HA 3.894 3.894 4.437 -0.543 RESID 744 (F): CA 62.586 62.586 59.650 2.936 RESID 744 (F): CB 39.875 39.875 39.889 -0.014 RESID 744 (F): H 7.567 7.567 7.675 -0.108 RESID 745 (Y): N 117.678 117.678 118.280 -0.602 RESID 745 (Y): HA 4.979 4.979 4.401 0.578 RESID 745 (Y): CA 60.938 60.938 57.034 3.904 RESID 745 (Y): CB 36.848 36.848 37.059 -0.212 RESID 745 (Y): H 7.527 7.527 7.294 0.233 RESID 746 (Q): N 118.450 118.450 118.250 0.200 RESID 746 (Q): HA 4.331 4.331 3.904 0.427 RESID 746 (Q): CA 58.212 58.212 58.825 -0.613 RESID 746 (Q): CB 30.218 30.218 28.220 1.998 RESID 746 (Q): H 7.884 7.884 7.552 0.332 RESID 747 (Q): N 114.603 114.603 113.348 1.255 RESID 747 (Q): HA 4.261 4.261 4.287 -0.026 RESID 747 (Q): CA 55.356 55.356 56.048 -0.692 RESID 747 (Q): CB 30.837 30.837 29.752 1.085 RESID 747 (Q): H 6.870 6.870 7.570 -0.700 RESID 748 (N): N 119.068 119.068 120.036 -0.968 RESID 748 (N): HA 4.452 4.452 4.595 -0.143 RESID 748 (N): CA 52.094 52.094 52.336 -0.242 RESID 748 (N): CB 41.310 41.310 38.834 2.476 RESID 748 (N): H 7.448 7.448 7.281 0.167 RESID 749 (S): N 111.498 111.498 118.506 -7.008 RESID 749 (S): HA 3.732 3.732 4.125 -0.393 RESID 749 (S): CA 58.103 58.103 59.314 -1.211 RESID 749 (S): CB 62.795 62.795 63.559 -0.765 RESID 749 (S): H 8.194 8.194 8.683 -0.489 RESID 750 (L): N 126.044 126.044 127.310 -1.266 RESID 750 (L): HA 4.173 4.173 3.488 0.685 RESID 750 (L): CA 57.145 57.145 58.178 -1.033 RESID 750 (L): CB 42.533 42.533 41.157 1.376 RESID 750 (L): H 8.367 8.367 9.089 -0.722 RESID 751 (K): N 121.037 121.037 117.349 3.688 RESID 751 (K): HA 4.225 4.225 4.123 0.102 RESID 751 (K): CA 57.833 57.833 58.532 -0.699 RESID 751 (K): CB 32.158 32.158 31.293 0.865 RESID 751 (K): H 8.329 8.329 8.153 0.176 RESID 752 (D): N 116.351 116.351 119.822 -3.471 RESID 752 (D): HA 4.387 4.387 4.400 -0.013 RESID 752 (D): CA 55.980 55.980 56.862 -0.882 RESID 752 (D): CB 41.000 41.000 41.263 -0.263 RESID 752 (D): H 7.246 7.246 7.577 -0.332 RESID 753 (C): N 115.599 115.599 116.930 -1.331 RESID 753 (C): HA 4.258 4.258 4.484 -0.226 RESID 753 (C): CA 59.020 59.020 61.944 -2.924 RESID 753 (C): CB 29.603 29.603 30.323 -0.720 RESID 753 (C): H 7.923 7.923 8.316 -0.393 RESID 754 (F): N 118.650 118.650 119.742 -1.092 RESID 754 (F): HA 4.703 4.703 4.293 0.410 RESID 754 (F): CA 56.359 56.359 59.618 -3.259 RESID 754 (F): CB 40.918 40.918 39.692 1.226 RESID 754 (F): H 8.064 8.064 8.872 -0.808 RESID 755 (K): N 122.591 122.591 123.256 -0.665 RESID 755 (K): HA 4.128 4.128 4.210 -0.082 RESID 755 (K): CA 58.951 58.951 58.568 0.383 RESID 755 (K): CB 32.380 32.380 31.699 0.681 RESID 755 (K): H 8.362 8.362 8.563 -0.201 RESID 756 (S): N 112.333 112.333 113.817 -1.484 RESID 756 (S): HA 4.287 4.287 4.281 0.006 RESID 756 (S): CA 58.835 58.835 58.979 -0.144 RESID 756 (S): CB 63.096 63.096 63.502 -0.406 RESID 756 (S): H 8.399 8.399 7.951 0.448 RESID 757 (L): N 125.918 125.918 125.488 0.430 RESID 757 (L): HA 3.909 3.909 3.944 -0.035 RESID 757 (L): CA 52.643 52.643 56.028 -3.385 RESID 757 (L): CB 41.585 41.585 41.072 0.513 RESID 757 (L): H 7.866 7.866 7.778 0.088 RESID 758 (D): N 119.829 119.829 127.681 -7.852 RESID 758 (D): HA 4.488 4.488 4.843 -0.355 RESID 758 (D): CA 51.833 51.833 53.132 -1.299 RESID 758 (D): CB 38.692 38.692 40.659 -1.967 RESID 758 (D): H 6.624 6.624 8.155 -1.531 RESID 759 (T): N 115.684 115.684 116.725 -1.041 RESID 759 (T): HA 4.620 4.620 4.401 0.219 RESID 759 (T): CA 59.935 59.935 61.053 -1.118 RESID 759 (T): CB 68.841 68.841 69.930 -1.089 RESID 759 (T): H 7.530 7.530 7.640 -0.110 RESID 760 (T): N 113.912 113.912 112.210 1.702 RESID 760 (T): HA 4.521 4.521 4.350 0.171 RESID 760 (T): CA 60.598 60.598 59.823 0.775 RESID 760 (T): CB 70.926 70.926 71.497 -0.571 RESID 760 (T): H 7.484 7.484 8.041 -0.557 RESID 761 (L): N 117.851 117.851 122.384 -4.533 RESID 761 (L): HA 3.487 3.487 3.607 -0.120 RESID 761 (L): CA 53.645 53.645 54.476 -0.831 RESID 761 (L): CB 36.221 36.221 38.472 -2.252 RESID 761 (L): H 8.215 8.215 8.163 0.052 RESID 762 (Q): N 125.685 125.685 121.705 3.980 RESID 762 (Q): HA 3.885 3.885 3.723 0.162 RESID 762 (Q): CA 59.688 59.688 57.991 1.697 RESID 762 (Q): CB 30.738 30.738 28.807 1.931 RESID 762 (Q): H 7.062 7.062 8.086 -1.024 RESID 763 (F): N 115.488 115.488 111.292 4.196 RESID 763 (F): HA 5.507 5.507 5.160 0.347 RESID 763 (F): CA 53.076 53.076 54.486 -1.410 RESID 763 (F): CB 40.964 40.964 39.175 1.789 RESID 763 (F): H 7.908 7.908 7.246 0.662 RESID 764 (P): HA 3.585 3.585 4.105 -0.520 RESID 764 (P): CA 62.683 62.683 62.090 0.593 RESID 764 (P): CB 32.426 32.426 32.167 0.259 RESID 765 (F): N 120.710 120.710 122.640 -1.930 RESID 765 (F): HA 4.102 4.102 4.183 -0.081 RESID 765 (F): CA 60.580 60.580 60.178 0.402 RESID 765 (F): CB 38.308 38.308 38.247 0.061 RESID 765 (F): H 8.268 8.268 9.310 -1.042 RESID 766 (K): N 119.510 119.510 117.445 2.065 RESID 766 (K): HA 3.914 3.914 3.180 0.734 RESID 766 (K): CA 56.842 56.842 56.998 -0.157 RESID 766 (K): CB 32.776 32.776 31.391 1.385 RESID 766 (K): H 6.766 6.766 7.567 -0.801 N HA C CA CB H RESID 663 (M): ----- -0.357 ----- 0.510 -0.212 ----- RESID 664 (Q): 1.456 0.257 ----- -2.891 1.595 -0.543 RESID 665 (D): 0.139 0.253 ----- -1.009 1.060 -0.332 RESID 666 (L): 0.920 -0.080 ----- -0.052 -0.756 0.129 RESID 667 (S): -2.335 -0.119 ----- ----- 0.335 -0.015 RESID 668 (V): -0.572 0.034 ----- -0.962 -0.567 -0.121 RESID 669 (H): 0.934 -0.136 ----- 1.396 0.984 -0.149 RESID 670 (L): -2.596 -0.092 ----- -0.751 -0.706 0.351 RESID 671 (W): -4.589 0.142 ----- -2.098 4.990 -0.494 RESID 672 (Y): 0.020 0.120 ----- 0.519 0.125 -0.640 RESID 673 (A): 0.514 -0.034 ----- -0.167 2.493 0.134 RESID 674 (G): -5.115 ----- ----- -2.197 ----- -2.259 RESID 675 (P): ----- 0.677 ----- -1.414 -1.743 ----- RESID 676 (M): 6.315 -0.065 ----- 0.946 2.462 0.215 RESID 677 (E): 4.260 -0.182 ----- 0.528 -0.614 0.265 RESID 678 (R): 3.915 -0.688 ----- 1.835 0.601 0.504 RESID 679 (A): -1.513 -0.371 ----- 0.364 -0.043 0.788 RESID 680 (G): 0.265 ----- ----- 0.317 ----- -1.050 RESID 681 (A): 0.153 0.116 ----- -0.356 0.683 -0.212 RESID 682 (E): -1.882 -0.328 ----- 0.832 -0.861 0.016 RESID 683 (S): -1.892 -0.072 ----- ----- 0.195 -0.000 RESID 684 (I): 0.137 -0.118 ----- -0.186 -0.320 0.106 RESID 685 (L): -4.013 0.146 ----- -3.048 2.315 -1.205 RESID 686 (A): -0.618 -0.252 ----- 0.736 0.667 -1.479 RESID 687 (N): -2.144 0.353 ----- -2.068 -0.678 0.327 RESID 688 (R): -1.266 0.084 ----- -3.467 -2.752 -0.504 RESID 689 (S): 0.123 -0.171 ----- -0.160 0.089 -0.102 RESID 690 (D): 5.614 0.017 ----- 0.968 0.673 0.439 RESID 691 (G): -4.698 ----- ----- 0.330 ----- 0.386 RESID 692 (T): -0.328 0.737 ----- -2.217 -1.375 0.580 RESID 693 (F): 1.693 0.058 ----- -0.151 1.855 -0.201 RESID 694 (L): 2.789 -0.267 ----- -1.848 2.275 0.040 RESID 695 (V): 3.523 0.211 ----- 0.194 -1.963 0.009 RESID 696 (R): -1.410 0.577 ----- -2.284 1.111 1.523 RESID 697 (Q): 5.234 ----- ----- ----- ----- -0.781 RESID 700 (K): ----- 0.174 ----- ----- ----- ----- RESID 705 (F): ----- -0.225 ----- 0.930 2.292 ----- RESID 706 (A): -1.434 0.403 ----- -1.476 0.657 0.546 RESID 707 (I): -4.442 0.105 ----- -0.461 1.266 1.245 RESID 708 (S): 2.078 -0.044 ----- 1.394 0.350 -0.237 RESID 709 (I): -1.897 0.301 ----- -1.879 0.569 0.089 RESID 710 (K): 2.819 -0.204 ----- -0.990 0.159 -0.895 RESID 711 (Y): 0.451 -0.228 ----- 2.026 -0.966 -0.500 RESID 712 (N): 1.729 -0.369 ----- 0.080 -0.880 0.011 RESID 713 (V): 3.192 -0.011 ----- -0.274 0.628 0.268 RESID 714 (E): 1.616 -0.240 ----- 0.171 -0.730 -0.028 RESID 715 (V): -0.300 -0.582 ----- 1.315 -0.850 -0.366 RESID 716 (K): -0.890 -0.230 ----- -1.867 0.535 -0.429 RESID 717 (H): -7.300 0.391 ----- -0.761 3.921 -0.377 RESID 718 (I): -1.300 0.216 ----- 0.776 2.449 1.176 RESID 719 (K): 3.282 ----- ----- ----- ----- 0.500 RESID 720 (I): ----- 0.090 ----- -1.016 -0.555 ----- RESID 721 (M): ----- -0.296 ----- 0.297 -2.264 ----- RESID 722 (T): 2.113 0.395 ----- -1.235 0.569 0.419 RESID 723 (A): 1.689 -0.198 ----- -0.782 0.800 -0.837 RESID 724 (E): -2.060 -0.595 ----- 2.177 -0.843 0.621 RESID 725 (G): -0.947 ----- ----- 0.215 ----- 0.671 RESID 726 (L): 1.481 -0.106 ----- -0.811 0.816 -0.076 RESID 727 (Y): 1.969 -0.371 ----- 0.953 -0.374 -0.685 RESID 728 (R): -0.655 0.297 ----- 0.228 1.002 0.098 RESID 729 (I): -4.521 0.602 ----- -0.126 2.320 0.866 RESID 730 (T): -0.939 0.192 ----- -1.014 -0.704 0.501 RESID 731 (E): -8.307 -0.016 ----- -1.231 0.983 -0.334 RESID 732 (K): -2.973 -0.156 ----- -0.080 0.462 0.241 RESID 733 (K): 0.043 -0.338 ----- 0.541 -1.604 -1.306 RESID 734 (A): 7.255 0.329 ----- -2.306 2.557 -0.333 RESID 735 (F): -3.409 0.007 ----- -0.493 -0.002 -0.151 RESID 736 (R): -2.140 0.099 ----- 0.106 -0.444 0.266 RESID 737 (G): -0.198 ----- ----- 0.850 ----- -0.353 RESID 738 (L): -1.409 -0.390 ----- -1.179 0.502 -0.187 RESID 739 (T): -0.519 -0.438 ----- 0.060 -0.620 -0.406 RESID 740 (E): 2.040 -0.416 ----- 1.949 0.292 -0.077 RESID 741 (L): 2.121 -0.471 ----- 2.837 0.120 -0.656 RESID 742 (V): -0.205 -0.419 ----- 0.108 0.765 -0.837 RESID 743 (E): -1.481 -0.038 ----- 0.440 0.136 0.341 RESID 744 (F): 0.963 -0.543 ----- 2.936 -0.014 -0.108 RESID 745 (Y): -0.602 0.578 ----- 3.904 -0.212 0.233 RESID 746 (Q): 0.200 0.427 ----- -0.613 1.998 0.332 RESID 747 (Q): 1.255 -0.026 ----- -0.692 1.085 -0.700 RESID 748 (N): -0.968 -0.143 ----- -0.242 2.476 0.167 RESID 749 (S): -7.008 -0.393 ----- -1.211 -0.765 -0.489 RESID 750 (L): -1.266 0.685 ----- -1.033 1.376 -0.722 RESID 751 (K): 3.688 0.102 ----- -0.699 0.865 0.176 RESID 752 (D): -3.471 -0.013 ----- -0.882 -0.263 -0.332 RESID 753 (C): -1.331 -0.226 ----- -2.924 -0.720 -0.393 RESID 754 (F): -1.092 0.410 ----- -3.259 1.226 -0.808 RESID 755 (K): -0.665 -0.082 ----- 0.383 0.681 -0.201 RESID 756 (S): -1.484 0.006 ----- -0.144 -0.406 0.448 RESID 757 (L): 0.430 -0.035 ----- -3.385 0.513 0.088 RESID 758 (D): -7.852 -0.355 ----- -1.299 -1.967 -1.531 RESID 759 (T): -1.041 0.219 ----- -1.118 -1.089 -0.110 RESID 760 (T): 1.702 0.171 ----- 0.775 -0.571 -0.557 RESID 761 (L): -4.533 -0.120 ----- -0.831 -2.252 0.052 RESID 762 (Q): 3.980 0.162 ----- 1.697 1.931 -1.024 RESID 763 (F): 4.196 0.347 ----- -1.410 1.789 0.662 RESID 764 (P): ----- -0.520 ----- 0.593 0.259 ----- RESID 765 (F): -1.930 -0.081 ----- 0.402 0.061 -1.042 RESID 766 (K): 2.065 0.734 ----- -0.157 1.385 -0.801 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 91 Average Difference: 0.277 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 100 Average Difference: -0.016 +/- 0.342 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: 1.433 ppm Count: 94 Average Difference: 0.301 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 91 Average Difference: -0.370 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 91 Average Difference: 0.134 +/- 0.624 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.278 0.348 RESID 662 (H): CA 56.778 56.778 57.438 -0.660 RESID 662 (H): CB 31.154 31.154 29.293 1.861 RESID 663 (M): HA 4.393 4.393 4.371 0.022 RESID 663 (M): CA 55.716 55.716 54.578 1.138 RESID 663 (M): CB 32.531 32.531 31.392 1.139 RESID 664 (Q): N 121.461 121.461 116.908 4.553 RESID 664 (Q): HA 4.194 4.194 3.980 0.214 RESID 664 (Q): CA 56.303 56.303 57.374 -1.071 RESID 664 (Q): CB 29.487 29.487 27.103 2.384 RESID 664 (Q): H 8.347 8.347 8.438 -0.091 RESID 665 (D): N 121.497 121.497 117.301 4.196 RESID 665 (D): HA 4.498 4.498 4.432 0.066 RESID 665 (D): CA 54.025 54.025 55.323 -1.298 RESID 665 (D): CB 40.688 40.688 40.254 0.434 RESID 665 (D): H 8.265 8.265 8.147 0.118 RESID 666 (L): N 123.706 123.706 125.317 -1.611 RESID 666 (L): HA 3.897 3.897 3.942 -0.045 RESID 666 (L): CA 55.680 55.680 56.167 -0.487 RESID 666 (L): CB 40.822 40.822 41.264 -0.442 RESID 666 (L): H 8.092 8.092 8.443 -0.351 RESID 667 (S): N 111.906 111.906 113.974 -2.068 RESID 667 (S): HA 4.138 4.138 4.258 -0.120 RESID 667 (S): CB 63.099 63.099 62.215 0.884 RESID 667 (S): H 7.959 7.959 8.179 -0.220 RESID 668 (V): N 114.510 114.510 114.430 0.080 RESID 668 (V): HA 3.809 3.809 3.811 -0.002 RESID 668 (V): CA 62.152 62.152 63.395 -1.243 RESID 668 (V): CB 31.112 31.112 31.225 -0.113 RESID 668 (V): H 6.671 6.671 6.825 -0.154 RESID 669 (H): N 120.261 120.261 119.962 0.299 RESID 669 (H): HA 4.240 4.240 4.348 -0.108 RESID 669 (H): CA 55.665 55.665 54.688 0.977 RESID 669 (H): CB 29.748 29.748 28.286 1.462 RESID 669 (H): H 7.210 7.210 7.662 -0.452 RESID 670 (L): N 123.545 123.545 125.963 -2.418 RESID 670 (L): HA 3.874 3.874 3.957 -0.083 RESID 670 (L): CA 56.523 56.523 57.211 -0.688 RESID 670 (L): CB 41.324 41.324 41.986 -0.662 RESID 670 (L): H 9.109 9.109 8.765 0.344 RESID 671 (W): N 107.363 107.363 112.152 -4.789 RESID 671 (W): HA 4.707 4.707 4.633 0.074 RESID 671 (W): CA 53.017 53.017 55.105 -2.088 RESID 671 (W): CB 32.982 32.982 28.104 4.878 RESID 671 (W): H 6.363 6.363 6.777 -0.414 RESID 672 (Y): N 122.656 122.656 122.712 -0.056 RESID 672 (Y): HA 5.119 5.119 4.818 0.301 RESID 672 (Y): CA 59.397 59.397 59.222 0.175 RESID 672 (Y): CB 38.439 38.439 37.972 0.467 RESID 672 (Y): H 7.470 7.470 8.117 -0.647 RESID 673 (A): N 129.734 129.734 129.700 0.034 RESID 673 (A): HA 4.564 4.564 4.672 -0.108 RESID 673 (A): CA 51.387 51.387 51.826 -0.439 RESID 673 (A): CB 22.093 22.093 19.736 2.357 RESID 673 (A): H 9.121 9.121 9.025 0.096 RESID 674 (G): N 103.472 103.472 108.387 -4.915 RESID 674 (G): CA 44.938 44.938 46.032 -1.094 RESID 674 (G): H 5.211 5.211 7.189 -1.978 RESID 675 (P): HA 5.039 5.039 4.527 0.512 RESID 675 (P): CA 62.400 62.400 62.791 -0.391 RESID 675 (P): CB 30.129 30.129 30.395 -0.267 RESID 676 (M): N 126.281 126.281 120.445 5.836 RESID 676 (M): HA 4.179 4.179 4.649 -0.470 RESID 676 (M): CA 56.351 56.351 53.013 3.338 RESID 676 (M): CB 35.743 35.743 35.412 0.331 RESID 676 (M): H 8.089 8.089 8.410 -0.321 RESID 677 (E): N 126.079 126.079 122.170 3.909 RESID 677 (E): HA 4.341 4.341 4.622 -0.281 RESID 677 (E): CA 55.731 55.731 54.943 0.788 RESID 677 (E): CB 30.559 30.559 31.936 -1.377 RESID 677 (E): H 8.747 8.747 8.428 0.319 RESID 678 (R): N 124.055 124.055 122.035 2.020 RESID 678 (R): HA 3.251 3.251 3.785 -0.534 RESID 678 (R): CA 60.814 60.814 59.875 0.939 RESID 678 (R): CB 29.983 29.983 29.508 0.475 RESID 678 (R): H 9.104 9.104 8.754 0.350 RESID 679 (A): N 118.664 118.664 119.320 -0.656 RESID 679 (A): HA 4.006 4.006 4.378 -0.372 RESID 679 (A): CA 55.179 55.179 54.741 0.438 RESID 679 (A): CB 18.103 18.103 18.148 -0.044 RESID 679 (A): H 8.714 8.714 7.911 0.803 RESID 680 (G): N 106.394 106.394 106.706 -0.312 RESID 680 (G): CA 46.816 46.816 46.500 0.316 RESID 680 (G): H 7.243 7.243 8.245 -1.002 RESID 681 (A): N 124.684 124.684 124.203 0.481 RESID 681 (A): HA 3.963 3.963 3.868 0.095 RESID 681 (A): CA 54.544 54.544 54.780 -0.236 RESID 681 (A): CB 18.889 18.889 18.174 0.715 RESID 681 (A): H 7.596 7.596 8.403 -0.807 RESID 682 (E): N 115.855 115.855 117.078 -1.223 RESID 682 (E): HA 3.727 3.727 4.058 -0.331 RESID 682 (E): CA 60.292 60.292 59.017 1.276 RESID 682 (E): CB 28.244 28.244 29.248 -1.004 RESID 682 (E): H 8.235 8.235 8.128 0.107 RESID 683 (S): N 112.970 112.970 115.287 -2.317 RESID 683 (S): HA 4.185 4.185 4.268 -0.083 RESID 683 (S): CB 62.858 62.858 62.915 -0.057 RESID 683 (S): H 7.761 7.761 7.938 -0.177 RESID 684 (I): N 119.799 119.799 119.697 0.102 RESID 684 (I): HA 3.937 3.937 4.051 -0.114 RESID 684 (I): CA 63.728 63.728 63.333 0.395 RESID 684 (I): CB 38.472 38.472 38.731 -0.259 RESID 684 (I): H 7.537 7.537 7.429 0.108 RESID 685 (L): N 117.098 117.098 120.767 -3.669 RESID 685 (L): HA 4.145 4.145 3.963 0.182 RESID 685 (L): CA 55.314 55.314 58.264 -2.950 RESID 685 (L): CB 43.547 43.547 41.323 2.224 RESID 685 (L): H 7.456 7.456 8.208 -0.752 RESID 686 (A): N 121.254 121.254 120.874 0.380 RESID 686 (A): HA 3.717 3.717 4.021 -0.304 RESID 686 (A): CA 56.446 56.446 54.873 1.573 RESID 686 (A): CB 18.792 18.792 18.198 0.594 RESID 686 (A): H 7.567 7.567 8.385 -0.818 RESID 687 (N): N 112.860 112.860 114.143 -1.283 RESID 687 (N): HA 4.972 4.972 4.644 0.328 RESID 687 (N): CA 52.045 52.045 53.898 -1.853 RESID 687 (N): CB 38.406 38.406 39.092 -0.686 RESID 687 (N): H 8.476 8.476 8.067 0.409 RESID 688 (R): N 117.676 117.676 119.530 -1.854 RESID 688 (R): HA 4.595 4.595 4.497 0.098 RESID 688 (R): CA 52.016 52.016 55.411 -3.396 RESID 688 (R): CB 29.096 29.096 31.747 -2.651 RESID 688 (R): H 7.283 7.283 7.740 -0.457 RESID 689 (S): N 114.481 114.481 115.551 -1.070 RESID 689 (S): HA 4.345 4.345 4.448 -0.103 RESID 689 (S): CA 58.465 58.465 58.586 -0.121 RESID 689 (S): CB 64.373 64.373 64.043 0.330 RESID 689 (S): H 8.444 8.444 8.487 -0.043 RESID 690 (D): N 125.581 125.581 123.702 1.879 RESID 690 (D): HA 4.453 4.453 4.396 0.057 RESID 690 (D): CA 56.303 56.303 56.473 -0.170 RESID 690 (D): CB 40.748 40.748 40.433 0.315 RESID 690 (D): H 8.959 8.959 8.663 0.296 RESID 691 (G): N 108.240 108.240 113.897 -5.657 RESID 691 (G): CA 45.159 45.159 44.798 0.361 RESID 691 (G): H 9.595 9.595 8.272 1.323 RESID 692 (T): N 120.797 120.797 121.176 -0.379 RESID 692 (T): HA 5.816 5.816 4.746 1.070 RESID 692 (T): CA 63.419 63.419 66.056 -2.637 RESID 692 (T): CB 67.888 67.888 69.304 -1.416 RESID 692 (T): H 8.243 8.243 8.072 0.171 RESID 693 (F): N 124.100 124.100 122.743 1.357 RESID 693 (F): HA 6.022 6.022 5.831 0.191 RESID 693 (F): CA 55.149 55.149 55.542 -0.393 RESID 693 (F): CB 45.023 45.023 43.282 1.741 RESID 693 (F): H 8.981 8.981 9.266 -0.285 RESID 694 (L): N 115.868 115.868 113.245 2.623 RESID 694 (L): HA 5.092 5.092 5.248 -0.156 RESID 694 (L): CA 53.134 53.134 54.910 -1.776 RESID 694 (L): CB 47.132 47.132 45.160 1.972 RESID 694 (L): H 9.078 9.078 9.359 -0.281 RESID 695 (V): N 120.878 120.878 117.731 3.147 RESID 695 (V): HA 5.267 5.267 5.013 0.254 RESID 695 (V): CA 61.052 61.052 60.366 0.686 RESID 695 (V): CB 34.126 34.126 35.942 -1.816 RESID 695 (V): H 9.186 9.186 9.455 -0.269 RESID 696 (R): N 122.571 122.571 123.559 -0.988 RESID 696 (R): HA 5.309 5.309 5.071 0.238 RESID 696 (R): CA 51.608 51.608 54.143 -2.535 RESID 696 (R): CB 33.983 33.983 32.784 1.199 RESID 696 (R): H 9.578 9.578 7.993 1.585 RESID 697 (Q): N 124.563 124.563 120.292 4.271 RESID 697 (Q): H 7.978 7.978 8.966 -0.988 RESID 700 (K): HA 4.565 4.565 4.379 0.186 RESID 705 (F): HA 5.578 5.578 4.941 0.637 RESID 705 (F): CA 56.172 56.172 57.029 -0.857 RESID 705 (F): CB 44.939 44.939 43.764 1.175 RESID 706 (A): N 120.633 120.633 121.783 -1.150 RESID 706 (A): HA 5.298 5.298 5.269 0.029 RESID 706 (A): CA 51.199 51.199 52.006 -0.807 RESID 706 (A): CB 22.244 22.244 22.532 -0.288 RESID 706 (A): H 9.443 9.443 8.975 0.468 RESID 707 (I): N 120.657 120.657 121.403 -0.746 RESID 707 (I): HA 5.046 5.046 4.745 0.301 RESID 707 (I): CA 60.110 60.110 60.517 -0.407 RESID 707 (I): CB 41.247 41.247 40.551 0.696 RESID 707 (I): H 9.539 9.539 8.409 1.130 RESID 708 (S): N 123.520 123.520 121.238 2.282 RESID 708 (S): HA 5.572 5.572 5.480 0.092 RESID 708 (S): CA 58.172 58.172 56.208 1.964 RESID 708 (S): CB 65.215 65.215 64.510 0.705 RESID 708 (S): H 8.974 8.974 9.487 -0.513 RESID 709 (I): N 122.341 122.341 126.978 -4.637 RESID 709 (I): HA 5.199 5.199 4.822 0.377 RESID 709 (I): CA 57.953 57.953 59.958 -2.005 RESID 709 (I): CB 42.742 42.742 42.187 0.555 RESID 709 (I): H 8.967 8.967 9.272 -0.305 RESID 710 (K): N 129.170 129.170 126.911 2.259 RESID 710 (K): HA 4.652 4.652 4.612 0.040 RESID 710 (K): CA 54.455 54.455 56.054 -1.599 RESID 710 (K): CB 33.131 33.131 32.993 0.138 RESID 710 (K): H 8.526 8.526 9.365 -0.839 RESID 711 (Y): N 129.258 129.258 128.503 0.755 RESID 711 (Y): HA 4.423 4.423 4.705 -0.282 RESID 711 (Y): CA 59.607 59.607 57.838 1.769 RESID 711 (Y): CB 40.762 40.762 42.046 -1.284 RESID 711 (Y): H 9.101 9.101 9.483 -0.382 RESID 712 (N): N 128.098 128.098 126.212 1.886 RESID 712 (N): HA 4.038 4.038 4.277 -0.239 RESID 712 (N): CA 54.240 54.240 54.143 0.097 RESID 712 (N): CB 36.737 36.737 37.179 -0.442 RESID 712 (N): H 8.922 8.922 8.609 0.313 RESID 713 (V): N 114.027 114.027 110.315 3.712 RESID 713 (V): HA 3.607 3.607 3.689 -0.082 RESID 713 (V): CA 63.957 63.957 64.350 -0.393 RESID 713 (V): CB 31.371 31.371 31.152 0.219 RESID 713 (V): H 8.642 8.642 9.617 -0.975 RESID 714 (E): N 119.360 119.360 118.164 1.196 RESID 714 (E): HA 4.519 4.519 4.807 -0.288 RESID 714 (E): CA 54.795 54.795 54.049 0.746 RESID 714 (E): CB 33.523 33.523 34.365 -0.842 RESID 714 (E): H 7.630 7.630 7.942 -0.312 RESID 715 (V): N 120.212 120.212 119.229 0.983 RESID 715 (V): HA 4.358 4.358 4.829 -0.471 RESID 715 (V): CA 61.662 61.662 60.245 1.417 RESID 715 (V): CB 31.963 31.963 33.801 -1.838 RESID 715 (V): H 8.328 8.328 8.602 -0.274 RESID 716 (K): N 125.947 125.947 125.773 0.174 RESID 716 (K): HA 4.309 4.309 4.653 -0.344 RESID 716 (K): CA 52.971 52.971 54.330 -1.359 RESID 716 (K): CB 34.121 34.121 35.262 -1.141 RESID 716 (K): H 8.765 8.765 9.207 -0.442 RESID 717 (H): N 118.931 118.931 124.696 -5.765 RESID 717 (H): HA 5.655 5.655 5.638 0.017 RESID 717 (H): CA 54.412 54.412 54.828 -0.416 RESID 717 (H): CB 34.050 34.050 31.082 2.968 RESID 717 (H): H 8.353 8.353 8.798 -0.445 RESID 718 (I): N 125.077 125.077 125.652 -0.575 RESID 718 (I): HA 4.460 4.460 4.261 0.199 RESID 718 (I): CA 59.723 59.723 58.471 1.252 RESID 718 (I): CB 42.756 42.756 40.190 2.566 RESID 718 (I): H 9.803 9.803 8.476 1.327 RESID 719 (K): N 129.076 129.076 125.000 4.076 RESID 719 (K): H 9.011 9.011 8.506 0.505 RESID 720 (I): HA 4.437 4.437 4.690 -0.253 RESID 720 (I): CA 60.639 60.639 60.471 0.168 RESID 720 (I): CB 38.204 38.204 40.401 -2.197 RESID 721 (M): HA 4.645 4.645 4.840 -0.195 RESID 721 (M): CA 55.188 55.188 55.020 0.168 RESID 721 (M): CB 34.335 34.335 35.607 -1.272 RESID 722 (T): N 112.877 112.877 113.833 -0.956 RESID 722 (T): HA 5.052 5.052 5.249 -0.197 RESID 722 (T): CA 59.653 59.653 60.410 -0.757 RESID 722 (T): CB 70.455 70.455 70.927 -0.472 RESID 722 (T): H 8.551 8.551 8.034 0.517 RESID 723 (A): N 125.685 125.685 130.285 -4.600 RESID 723 (A): HA 4.291 4.291 4.505 -0.214 RESID 723 (A): CA 52.937 52.937 52.962 -0.025 RESID 723 (A): CB 20.204 20.204 19.476 0.728 RESID 723 (A): H 7.653 7.653 8.086 -0.433 RESID 724 (E): N 119.015 119.015 120.187 -1.172 RESID 724 (E): HA 3.844 3.844 4.284 -0.440 RESID 724 (E): CA 56.983 56.983 55.925 1.058 RESID 724 (E): CB 27.491 27.491 28.936 -1.445 RESID 724 (E): H 9.128 9.128 8.496 0.632 RESID 725 (G): N 105.451 105.451 105.882 -0.431 RESID 725 (G): CA 45.605 45.605 45.353 0.252 RESID 725 (G): H 8.327 8.327 7.933 0.394 RESID 726 (L): N 119.657 119.657 119.211 0.446 RESID 726 (L): HA 4.896 4.896 4.980 -0.084 RESID 726 (L): CA 53.042 53.042 53.997 -0.955 RESID 726 (L): CB 44.321 44.321 43.753 0.568 RESID 726 (L): H 7.327 7.327 7.081 0.246 RESID 727 (Y): N 120.023 120.023 119.089 0.934 RESID 727 (Y): HA 5.072 5.072 5.459 -0.387 RESID 727 (Y): CA 57.129 57.129 56.418 0.711 RESID 727 (Y): CB 40.985 40.985 40.501 0.484 RESID 727 (Y): H 9.042 9.042 9.707 -0.665 RESID 728 (R): N 118.994 118.994 121.098 -2.104 RESID 728 (R): HA 5.158 5.158 4.946 0.212 RESID 728 (R): CA 55.679 55.679 55.296 0.383 RESID 728 (R): CB 33.960 33.960 33.148 0.812 RESID 728 (R): H 8.972 8.972 8.471 0.501 RESID 729 (I): N 113.700 113.700 118.386 -4.686 RESID 729 (I): HA 4.863 4.863 4.490 0.373 RESID 729 (I): CA 61.842 61.842 60.856 0.986 RESID 729 (I): CB 39.840 39.840 37.684 2.156 RESID 729 (I): H 9.669 9.669 9.038 0.631 RESID 730 (T): N 113.976 113.976 114.347 -0.371 RESID 730 (T): HA 4.645 4.645 4.424 0.221 RESID 730 (T): CA 59.136 59.136 60.175 -1.038 RESID 730 (T): CB 70.647 70.647 71.284 -0.637 RESID 730 (T): H 8.034 8.034 7.543 0.491 RESID 731 (E): N 120.630 120.630 124.345 -3.715 RESID 731 (E): HA 3.945 3.945 4.183 -0.238 RESID 731 (E): CA 58.559 58.559 58.777 -0.218 RESID 731 (E): CB 29.531 29.531 28.751 0.780 RESID 731 (E): H 8.713 8.713 8.976 -0.263 RESID 732 (K): N 114.912 114.912 116.721 -1.809 RESID 732 (K): HA 4.026 4.026 4.370 -0.344 RESID 732 (K): CA 57.421 57.421 56.775 0.646 RESID 732 (K): CB 33.066 33.066 32.976 0.090 RESID 732 (K): H 7.920 7.920 7.900 0.020 RESID 733 (K): N 118.992 118.992 119.183 -0.191 RESID 733 (K): HA 4.194 4.194 4.543 -0.349 RESID 733 (K): CA 55.184 55.184 55.104 0.080 RESID 733 (K): CB 34.592 34.592 35.364 -0.772 RESID 733 (K): H 6.907 6.907 7.664 -0.757 RESID 734 (A): N 127.126 127.126 120.568 6.558 RESID 734 (A): HA 4.963 4.963 4.600 0.363 RESID 734 (A): CA 50.034 50.034 52.395 -2.361 RESID 734 (A): CB 23.130 23.130 20.592 2.538 RESID 734 (A): H 8.011 8.011 8.260 -0.249 RESID 735 (F): N 116.985 116.985 120.388 -3.403 RESID 735 (F): HA 4.757 4.757 4.770 -0.013 RESID 735 (F): CA 56.854 56.854 56.749 0.105 RESID 735 (F): CB 43.677 43.677 43.424 0.253 RESID 735 (F): H 9.112 9.112 9.207 -0.095 RESID 736 (R): N 119.495 119.495 121.489 -1.994 RESID 736 (R): HA 4.501 4.501 4.255 0.246 RESID 736 (R): CA 56.994 56.994 58.129 -1.135 RESID 736 (R): CB 30.134 30.134 30.744 -0.610 RESID 736 (R): H 9.105 9.105 8.861 0.244 RESID 737 (G): N 104.035 104.035 102.979 1.056 RESID 737 (G): CA 44.803 44.803 43.054 1.749 RESID 737 (G): H 7.145 7.145 7.407 -0.262 RESID 738 (L): N 120.978 120.978 121.969 -0.991 RESID 738 (L): HA 3.375 3.375 3.772 -0.397 RESID 738 (L): CA 57.113 57.113 58.424 -1.311 RESID 738 (L): CB 42.102 42.102 41.397 0.706 RESID 738 (L): H 7.856 7.856 8.120 -0.264 RESID 739 (T): N 112.335 112.335 113.732 -1.397 RESID 739 (T): HA 3.575 3.575 3.807 -0.232 RESID 739 (T): CA 66.466 66.466 66.715 -0.249 RESID 739 (T): CB 67.415 67.415 68.120 -0.705 RESID 739 (T): H 8.128 8.128 8.561 -0.433 RESID 740 (E): N 121.095 121.095 119.874 1.221 RESID 740 (E): HA 3.825 3.825 4.189 -0.364 RESID 740 (E): CA 60.108 60.108 58.881 1.227 RESID 740 (E): CB 29.568 29.568 29.160 0.408 RESID 740 (E): H 8.132 8.132 7.938 0.194 RESID 741 (L): N 121.776 121.776 119.973 1.803 RESID 741 (L): HA 2.008 2.008 2.518 -0.509 RESID 741 (L): CA 58.593 58.593 56.137 2.456 RESID 741 (L): CB 41.953 41.953 41.560 0.393 RESID 741 (L): H 6.767 6.767 7.493 -0.726 RESID 742 (V): N 119.301 119.301 120.344 -1.043 RESID 742 (V): HA 2.721 2.721 3.093 -0.372 RESID 742 (V): CA 66.924 66.924 66.875 0.049 RESID 742 (V): CB 31.237 31.237 30.559 0.677 RESID 742 (V): H 7.691 7.691 8.611 -0.920 RESID 743 (E): N 116.248 116.248 117.519 -1.271 RESID 743 (E): HA 4.054 4.054 3.945 0.109 RESID 743 (E): CA 59.061 59.061 58.695 0.366 RESID 743 (E): CB 29.409 29.409 29.433 -0.024 RESID 743 (E): H 8.176 8.176 8.449 -0.273 RESID 744 (F): N 119.391 119.391 119.319 0.072 RESID 744 (F): HA 3.894 3.894 4.408 -0.514 RESID 744 (F): CA 62.586 62.586 59.994 2.592 RESID 744 (F): CB 39.875 39.875 39.720 0.155 RESID 744 (F): H 7.567 7.567 7.247 0.320 RESID 745 (Y): N 117.678 117.678 118.387 -0.709 RESID 745 (Y): HA 4.979 4.979 4.382 0.597 RESID 745 (Y): CA 60.938 60.938 56.915 4.023 RESID 745 (Y): CB 36.848 36.848 36.714 0.134 RESID 745 (Y): H 7.527 7.527 7.902 -0.375 RESID 746 (Q): N 118.450 118.450 118.715 -0.265 RESID 746 (Q): HA 4.331 4.331 3.877 0.454 RESID 746 (Q): CA 58.212 58.212 59.159 -0.947 RESID 746 (Q): CB 30.218 30.218 28.436 1.782 RESID 746 (Q): H 7.884 7.884 7.655 0.229 RESID 747 (Q): N 114.603 114.603 113.387 1.216 RESID 747 (Q): HA 4.261 4.261 4.305 -0.044 RESID 747 (Q): CA 55.356 55.356 55.223 0.133 RESID 747 (Q): CB 30.837 30.837 30.231 0.606 RESID 747 (Q): H 6.870 6.870 7.353 -0.483 RESID 748 (N): N 119.068 119.068 120.132 -1.064 RESID 748 (N): HA 4.452 4.452 4.479 -0.027 RESID 748 (N): CA 52.094 52.094 52.306 -0.212 RESID 748 (N): CB 41.310 41.310 38.486 2.824 RESID 748 (N): H 7.448 7.448 7.457 -0.009 RESID 749 (S): N 111.498 111.498 120.279 -8.781 RESID 749 (S): HA 3.732 3.732 4.037 -0.305 RESID 749 (S): CA 58.103 58.103 59.282 -1.179 RESID 749 (S): CB 62.795 62.795 63.386 -0.591 RESID 749 (S): H 8.194 8.194 8.611 -0.417 RESID 750 (L): N 126.044 126.044 127.165 -1.121 RESID 750 (L): HA 4.173 4.173 3.347 0.826 RESID 750 (L): CA 57.145 57.145 58.157 -1.012 RESID 750 (L): CB 42.533 42.533 41.057 1.476 RESID 750 (L): H 8.367 8.367 9.178 -0.811 RESID 751 (K): N 121.037 121.037 117.402 3.635 RESID 751 (K): HA 4.225 4.225 4.127 0.098 RESID 751 (K): CA 57.833 57.833 58.513 -0.680 RESID 751 (K): CB 32.158 32.158 31.279 0.879 RESID 751 (K): H 8.329 8.329 8.143 0.186 RESID 752 (D): N 116.351 116.351 119.728 -3.377 RESID 752 (D): HA 4.387 4.387 4.419 -0.032 RESID 752 (D): CA 55.980 55.980 56.865 -0.885 RESID 752 (D): CB 41.000 41.000 41.380 -0.380 RESID 752 (D): H 7.246 7.246 7.573 -0.327 RESID 753 (C): N 115.599 115.599 116.550 -0.951 RESID 753 (C): HA 4.258 4.258 4.724 -0.466 RESID 753 (C): CA 59.020 59.020 61.662 -2.642 RESID 753 (C): CB 29.603 29.603 30.579 -0.976 RESID 753 (C): H 7.923 7.923 8.561 -0.638 RESID 754 (F): N 118.650 118.650 119.915 -1.265 RESID 754 (F): HA 4.703 4.703 4.276 0.427 RESID 754 (F): CA 56.359 56.359 59.466 -3.107 RESID 754 (F): CB 40.918 40.918 39.471 1.448 RESID 754 (F): H 8.064 8.064 8.966 -0.902 RESID 755 (K): N 122.591 122.591 123.250 -0.659 RESID 755 (K): HA 4.128 4.128 4.207 -0.079 RESID 755 (K): CA 58.951 58.951 58.592 0.359 RESID 755 (K): CB 32.380 32.380 31.752 0.628 RESID 755 (K): H 8.362 8.362 8.546 -0.184 RESID 756 (S): N 112.333 112.333 113.285 -0.952 RESID 756 (S): HA 4.287 4.287 4.310 -0.023 RESID 756 (S): CA 58.835 58.835 58.854 -0.019 RESID 756 (S): CB 63.096 63.096 63.611 -0.515 RESID 756 (S): H 8.399 8.399 7.942 0.457 RESID 757 (L): N 125.918 125.918 125.269 0.649 RESID 757 (L): HA 3.909 3.909 3.537 0.372 RESID 757 (L): CA 52.643 52.643 55.731 -3.088 RESID 757 (L): CB 41.585 41.585 40.881 0.704 RESID 757 (L): H 7.866 7.866 7.715 0.151 RESID 758 (D): N 119.829 119.829 127.422 -7.593 RESID 758 (D): HA 4.488 4.488 4.781 -0.293 RESID 758 (D): CA 51.833 51.833 52.776 -0.943 RESID 758 (D): CB 38.692 38.692 40.913 -2.221 RESID 758 (D): H 6.624 6.624 8.071 -1.447 RESID 759 (T): N 115.684 115.684 116.656 -0.972 RESID 759 (T): HA 4.620 4.620 4.382 0.238 RESID 759 (T): CA 59.935 59.935 60.925 -0.990 RESID 759 (T): CB 68.841 68.841 70.453 -1.612 RESID 759 (T): H 7.530 7.530 7.549 -0.019 RESID 760 (T): N 113.912 113.912 112.888 1.024 RESID 760 (T): HA 4.521 4.521 4.512 0.009 RESID 760 (T): CA 60.598 60.598 59.462 1.136 RESID 760 (T): CB 70.926 70.926 71.247 -0.321 RESID 760 (T): H 7.484 7.484 8.050 -0.566 RESID 761 (L): N 117.851 117.851 122.582 -4.731 RESID 761 (L): HA 3.487 3.487 3.826 -0.339 RESID 761 (L): CA 53.645 53.645 54.526 -0.881 RESID 761 (L): CB 36.221 36.221 38.766 -2.545 RESID 761 (L): H 8.215 8.215 7.737 0.478 RESID 762 (Q): N 125.685 125.685 123.396 2.289 RESID 762 (Q): HA 3.885 3.885 3.851 0.034 RESID 762 (Q): CA 59.688 59.688 57.493 2.195 RESID 762 (Q): CB 30.738 30.738 28.633 2.105 RESID 762 (Q): H 7.062 7.062 8.007 -0.945 RESID 763 (F): N 115.488 115.488 111.246 4.242 RESID 763 (F): HA 5.507 5.507 5.124 0.383 RESID 763 (F): CA 53.076 53.076 54.595 -1.519 RESID 763 (F): CB 40.964 40.964 39.272 1.692 RESID 763 (F): H 7.908 7.908 7.282 0.626 RESID 764 (P): HA 3.585 3.585 4.628 -1.043 RESID 764 (P): CA 62.683 62.683 61.856 0.827 RESID 764 (P): CB 32.426 32.426 32.384 0.042 RESID 765 (F): N 120.710 120.710 121.498 -0.788 RESID 765 (F): HA 4.102 4.102 4.290 -0.188 RESID 765 (F): CA 60.580 60.580 59.663 0.917 RESID 765 (F): CB 38.308 38.308 38.417 -0.109 RESID 765 (F): H 8.268 8.268 8.770 -0.502 RESID 766 (K): N 119.510 119.510 117.445 2.065 RESID 766 (K): HA 3.914 3.914 3.341 0.573 RESID 766 (K): CA 56.842 56.842 56.999 -0.157 RESID 766 (K): CB 32.776 32.776 31.455 1.321 RESID 766 (K): H 6.766 6.766 7.459 -0.693 N HA C CA CB H RESID 663 (M): ----- 0.022 ----- 1.138 1.139 ----- RESID 664 (Q): 4.553 0.214 ----- -1.071 2.384 -0.091 RESID 665 (D): 4.196 0.066 ----- -1.298 0.434 0.118 RESID 666 (L): -1.611 -0.045 ----- -0.487 -0.442 -0.351 RESID 667 (S): -2.068 -0.120 ----- ----- 0.884 -0.220 RESID 668 (V): 0.080 -0.002 ----- -1.243 -0.113 -0.154 RESID 669 (H): 0.299 -0.108 ----- 0.977 1.462 -0.452 RESID 670 (L): -2.418 -0.083 ----- -0.688 -0.662 0.344 RESID 671 (W): -4.789 0.074 ----- -2.088 4.878 -0.414 RESID 672 (Y): -0.056 0.301 ----- 0.175 0.467 -0.647 RESID 673 (A): 0.034 -0.108 ----- -0.439 2.357 0.096 RESID 674 (G): -4.915 ----- ----- -1.094 ----- -1.978 RESID 675 (P): ----- 0.512 ----- -0.391 -0.267 ----- RESID 676 (M): 5.836 -0.470 ----- 3.338 0.331 -0.321 RESID 677 (E): 3.909 -0.281 ----- 0.788 -1.377 0.319 RESID 678 (R): 2.020 -0.534 ----- 0.939 0.475 0.350 RESID 679 (A): -0.656 -0.372 ----- 0.438 -0.044 0.803 RESID 680 (G): -0.312 ----- ----- 0.316 ----- -1.002 RESID 681 (A): 0.481 0.095 ----- -0.236 0.715 -0.807 RESID 682 (E): -1.223 -0.331 ----- 1.276 -1.004 0.107 RESID 683 (S): -2.317 -0.083 ----- ----- -0.057 -0.177 RESID 684 (I): 0.102 -0.114 ----- 0.395 -0.259 0.108 RESID 685 (L): -3.669 0.182 ----- -2.950 2.224 -0.752 RESID 686 (A): 0.380 -0.304 ----- 1.573 0.594 -0.818 RESID 687 (N): -1.283 0.328 ----- -1.853 -0.686 0.409 RESID 688 (R): -1.854 0.098 ----- -3.396 -2.651 -0.457 RESID 689 (S): -1.070 -0.103 ----- -0.121 0.330 -0.043 RESID 690 (D): 1.879 0.057 ----- -0.170 0.315 0.296 RESID 691 (G): -5.657 ----- ----- 0.361 ----- 1.323 RESID 692 (T): -0.379 1.070 ----- -2.637 -1.416 0.171 RESID 693 (F): 1.357 0.191 ----- -0.393 1.741 -0.285 RESID 694 (L): 2.623 -0.156 ----- -1.776 1.972 -0.281 RESID 695 (V): 3.147 0.254 ----- 0.686 -1.816 -0.269 RESID 696 (R): -0.988 0.238 ----- -2.535 1.199 1.585 RESID 697 (Q): 4.271 ----- ----- ----- ----- -0.988 RESID 700 (K): ----- 0.186 ----- ----- ----- ----- RESID 705 (F): ----- 0.637 ----- -0.857 1.175 ----- RESID 706 (A): -1.150 0.029 ----- -0.807 -0.288 0.468 RESID 707 (I): -0.746 0.301 ----- -0.407 0.696 1.130 RESID 708 (S): 2.282 0.092 ----- 1.964 0.705 -0.513 RESID 709 (I): -4.637 0.377 ----- -2.005 0.555 -0.305 RESID 710 (K): 2.259 0.040 ----- -1.599 0.138 -0.839 RESID 711 (Y): 0.755 -0.282 ----- 1.769 -1.284 -0.382 RESID 712 (N): 1.886 -0.239 ----- 0.097 -0.442 0.313 RESID 713 (V): 3.712 -0.082 ----- -0.393 0.219 -0.975 RESID 714 (E): 1.196 -0.288 ----- 0.746 -0.842 -0.312 RESID 715 (V): 0.983 -0.471 ----- 1.417 -1.838 -0.274 RESID 716 (K): 0.174 -0.344 ----- -1.359 -1.141 -0.442 RESID 717 (H): -5.765 0.017 ----- -0.416 2.968 -0.445 RESID 718 (I): -0.575 0.199 ----- 1.252 2.566 1.327 RESID 719 (K): 4.076 ----- ----- ----- ----- 0.505 RESID 720 (I): ----- -0.253 ----- 0.168 -2.197 ----- RESID 721 (M): ----- -0.195 ----- 0.168 -1.272 ----- RESID 722 (T): -0.956 -0.197 ----- -0.757 -0.472 0.517 RESID 723 (A): -4.600 -0.214 ----- -0.025 0.728 -0.433 RESID 724 (E): -1.172 -0.440 ----- 1.058 -1.445 0.632 RESID 725 (G): -0.431 ----- ----- 0.252 ----- 0.394 RESID 726 (L): 0.446 -0.084 ----- -0.955 0.568 0.246 RESID 727 (Y): 0.934 -0.387 ----- 0.711 0.484 -0.665 RESID 728 (R): -2.104 0.212 ----- 0.383 0.812 0.501 RESID 729 (I): -4.686 0.373 ----- 0.986 2.156 0.631 RESID 730 (T): -0.371 0.221 ----- -1.038 -0.637 0.491 RESID 731 (E): -3.715 -0.238 ----- -0.218 0.780 -0.263 RESID 732 (K): -1.809 -0.344 ----- 0.646 0.090 0.020 RESID 733 (K): -0.191 -0.349 ----- 0.080 -0.772 -0.757 RESID 734 (A): 6.558 0.363 ----- -2.361 2.538 -0.249 RESID 735 (F): -3.403 -0.013 ----- 0.105 0.253 -0.095 RESID 736 (R): -1.994 0.246 ----- -1.135 -0.610 0.244 RESID 737 (G): 1.056 ----- ----- 1.749 ----- -0.262 RESID 738 (L): -0.991 -0.397 ----- -1.311 0.706 -0.264 RESID 739 (T): -1.397 -0.232 ----- -0.249 -0.705 -0.433 RESID 740 (E): 1.221 -0.364 ----- 1.227 0.408 0.194 RESID 741 (L): 1.803 -0.509 ----- 2.456 0.393 -0.726 RESID 742 (V): -1.043 -0.372 ----- 0.049 0.677 -0.920 RESID 743 (E): -1.271 0.109 ----- 0.366 -0.024 -0.273 RESID 744 (F): 0.072 -0.514 ----- 2.592 0.155 0.320 RESID 745 (Y): -0.709 0.597 ----- 4.023 0.134 -0.375 RESID 746 (Q): -0.265 0.454 ----- -0.947 1.782 0.229 RESID 747 (Q): 1.216 -0.044 ----- 0.133 0.606 -0.483 RESID 748 (N): -1.064 -0.027 ----- -0.212 2.824 -0.009 RESID 749 (S): -8.781 -0.305 ----- -1.179 -0.591 -0.417 RESID 750 (L): -1.121 0.826 ----- -1.012 1.476 -0.811 RESID 751 (K): 3.635 0.098 ----- -0.680 0.879 0.186 RESID 752 (D): -3.377 -0.032 ----- -0.885 -0.380 -0.327 RESID 753 (C): -0.951 -0.466 ----- -2.642 -0.976 -0.638 RESID 754 (F): -1.265 0.427 ----- -3.107 1.448 -0.902 RESID 755 (K): -0.659 -0.079 ----- 0.359 0.628 -0.184 RESID 756 (S): -0.952 -0.023 ----- -0.019 -0.515 0.457 RESID 757 (L): 0.649 0.372 ----- -3.088 0.704 0.151 RESID 758 (D): -7.593 -0.293 ----- -0.943 -2.221 -1.447 RESID 759 (T): -0.972 0.238 ----- -0.990 -1.612 -0.019 RESID 760 (T): 1.024 0.009 ----- 1.136 -0.321 -0.566 RESID 761 (L): -4.731 -0.339 ----- -0.881 -2.545 0.478 RESID 762 (Q): 2.289 0.034 ----- 2.195 2.105 -0.945 RESID 763 (F): 4.242 0.383 ----- -1.519 1.692 0.626 RESID 764 (P): ----- -1.043 ----- 0.827 0.042 ----- RESID 765 (F): -0.788 -0.188 ----- 0.917 -0.109 -0.502 RESID 766 (K): 2.065 0.573 ----- -0.157 1.321 -0.693 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 91 Average Difference: 0.349 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 100 Average Difference: -0.004 +/- 0.346 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: 1.403 ppm Count: 94 Average Difference: 0.186 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 91 Average Difference: -0.298 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 91 Average Difference: 0.138 +/- 0.598 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.502 0.124 RESID 662 (H): CA 56.778 56.778 57.267 -0.489 RESID 662 (H): CB 31.154 31.154 30.093 1.061 RESID 663 (M): HA 4.393 4.393 4.728 -0.335 RESID 663 (M): CA 55.716 55.716 54.312 1.404 RESID 663 (M): CB 32.531 32.531 34.607 -2.076 RESID 664 (Q): N 121.461 121.461 118.343 3.118 RESID 664 (Q): HA 4.194 4.194 4.095 0.099 RESID 664 (Q): CA 56.303 56.303 56.505 -0.202 RESID 664 (Q): CB 29.487 29.487 27.857 1.630 RESID 664 (Q): H 8.347 8.347 8.585 -0.238 RESID 665 (D): N 121.497 121.497 120.019 1.478 RESID 665 (D): HA 4.498 4.498 4.390 0.108 RESID 665 (D): CA 54.025 54.025 53.901 0.124 RESID 665 (D): CB 40.688 40.688 38.358 2.330 RESID 665 (D): H 8.265 8.265 7.949 0.316 RESID 666 (L): N 123.706 123.706 122.559 1.147 RESID 666 (L): HA 3.897 3.897 3.922 -0.025 RESID 666 (L): CA 55.680 55.680 56.220 -0.540 RESID 666 (L): CB 40.822 40.822 41.214 -0.392 RESID 666 (L): H 8.092 8.092 7.877 0.215 RESID 667 (S): N 111.906 111.906 112.673 -0.767 RESID 667 (S): HA 4.138 4.138 4.241 -0.103 RESID 667 (S): CB 63.099 63.099 62.698 0.401 RESID 667 (S): H 7.959 7.959 8.041 -0.082 RESID 668 (V): N 114.510 114.510 114.373 0.137 RESID 668 (V): HA 3.809 3.809 3.727 0.082 RESID 668 (V): CA 62.152 62.152 63.315 -1.163 RESID 668 (V): CB 31.112 31.112 31.538 -0.426 RESID 668 (V): H 6.671 6.671 6.788 -0.117 RESID 669 (H): N 120.261 120.261 119.841 0.420 RESID 669 (H): HA 4.240 4.240 4.328 -0.088 RESID 669 (H): CA 55.665 55.665 55.099 0.566 RESID 669 (H): CB 29.748 29.748 28.535 1.214 RESID 669 (H): H 7.210 7.210 7.675 -0.465 RESID 670 (L): N 123.545 123.545 126.159 -2.614 RESID 670 (L): HA 3.874 3.874 3.966 -0.092 RESID 670 (L): CA 56.523 56.523 57.318 -0.795 RESID 670 (L): CB 41.324 41.324 41.975 -0.651 RESID 670 (L): H 9.109 9.109 8.767 0.342 RESID 671 (W): N 107.363 107.363 112.163 -4.800 RESID 671 (W): HA 4.707 4.707 4.558 0.149 RESID 671 (W): CA 53.017 53.017 55.223 -2.206 RESID 671 (W): CB 32.982 32.982 28.127 4.855 RESID 671 (W): H 6.363 6.363 6.961 -0.598 RESID 672 (Y): N 122.656 122.656 122.495 0.161 RESID 672 (Y): HA 5.119 5.119 4.777 0.342 RESID 672 (Y): CA 59.397 59.397 59.006 0.391 RESID 672 (Y): CB 38.439 38.439 37.961 0.478 RESID 672 (Y): H 7.470 7.470 8.057 -0.587 RESID 673 (A): N 129.734 129.734 129.342 0.392 RESID 673 (A): HA 4.564 4.564 4.606 -0.042 RESID 673 (A): CA 51.387 51.387 51.456 -0.069 RESID 673 (A): CB 22.093 22.093 19.544 2.549 RESID 673 (A): H 9.121 9.121 9.040 0.081 RESID 674 (G): N 103.472 103.472 108.697 -5.225 RESID 674 (G): CA 44.938 44.938 47.335 -2.397 RESID 674 (G): H 5.211 5.211 7.502 -2.291 RESID 675 (P): HA 5.039 5.039 4.310 0.729 RESID 675 (P): CA 62.400 62.400 63.289 -0.889 RESID 675 (P): CB 30.129 30.129 31.787 -1.658 RESID 676 (M): N 126.281 126.281 119.861 6.420 RESID 676 (M): HA 4.179 4.179 4.200 -0.021 RESID 676 (M): CA 56.351 56.351 56.593 -0.242 RESID 676 (M): CB 35.743 35.743 33.981 1.762 RESID 676 (M): H 8.089 8.089 7.912 0.177 RESID 677 (E): N 126.079 126.079 120.664 5.415 RESID 677 (E): HA 4.341 4.341 4.508 -0.167 RESID 677 (E): CA 55.731 55.731 54.309 1.422 RESID 677 (E): CB 30.559 30.559 31.415 -0.856 RESID 677 (E): H 8.747 8.747 8.273 0.474 RESID 678 (R): N 124.055 124.055 123.048 1.007 RESID 678 (R): HA 3.251 3.251 3.812 -0.561 RESID 678 (R): CA 60.814 60.814 60.467 0.347 RESID 678 (R): CB 29.983 29.983 29.638 0.345 RESID 678 (R): H 9.104 9.104 8.898 0.206 RESID 679 (A): N 118.664 118.664 120.124 -1.460 RESID 679 (A): HA 4.006 4.006 4.294 -0.288 RESID 679 (A): CA 55.179 55.179 54.901 0.278 RESID 679 (A): CB 18.103 18.103 17.843 0.260 RESID 679 (A): H 8.714 8.714 8.277 0.437 RESID 680 (G): N 106.394 106.394 106.583 -0.189 RESID 680 (G): CA 46.816 46.816 46.236 0.580 RESID 680 (G): H 7.243 7.243 8.254 -1.011 RESID 681 (A): N 124.684 124.684 125.736 -1.052 RESID 681 (A): HA 3.963 3.963 3.763 0.200 RESID 681 (A): CA 54.544 54.544 55.244 -0.700 RESID 681 (A): CB 18.889 18.889 18.267 0.622 RESID 681 (A): H 7.596 7.596 8.754 -1.158 RESID 682 (E): N 115.855 115.855 117.089 -1.234 RESID 682 (E): HA 3.727 3.727 4.012 -0.285 RESID 682 (E): CA 60.292 60.292 59.404 0.888 RESID 682 (E): CB 28.244 28.244 29.268 -1.024 RESID 682 (E): H 8.235 8.235 8.318 -0.083 RESID 683 (S): N 112.970 112.970 116.944 -3.974 RESID 683 (S): HA 4.185 4.185 4.212 -0.027 RESID 683 (S): CB 62.858 62.858 62.512 0.346 RESID 683 (S): H 7.761 7.761 7.724 0.037 RESID 684 (I): N 119.799 119.799 123.247 -3.448 RESID 684 (I): HA 3.937 3.937 3.833 0.104 RESID 684 (I): CA 63.728 63.728 64.904 -1.176 RESID 684 (I): CB 38.472 38.472 37.836 0.636 RESID 684 (I): H 7.537 7.537 7.511 0.026 RESID 685 (L): N 117.098 117.098 120.887 -3.789 RESID 685 (L): HA 4.145 4.145 3.907 0.238 RESID 685 (L): CA 55.314 55.314 58.363 -3.049 RESID 685 (L): CB 43.547 43.547 41.371 2.176 RESID 685 (L): H 7.456 7.456 8.295 -0.839 RESID 686 (A): N 121.254 121.254 119.750 1.504 RESID 686 (A): HA 3.717 3.717 3.993 -0.276 RESID 686 (A): CA 56.446 56.446 54.897 1.549 RESID 686 (A): CB 18.792 18.792 18.522 0.270 RESID 686 (A): H 7.567 7.567 8.836 -1.269 RESID 687 (N): N 112.860 112.860 115.944 -3.084 RESID 687 (N): HA 4.972 4.972 4.573 0.399 RESID 687 (N): CA 52.045 52.045 55.294 -3.249 RESID 687 (N): CB 38.406 38.406 38.812 -0.406 RESID 687 (N): H 8.476 8.476 7.893 0.583 RESID 688 (R): N 117.676 117.676 119.519 -1.843 RESID 688 (R): HA 4.595 4.595 4.309 0.286 RESID 688 (R): CA 52.016 52.016 58.226 -6.210 RESID 688 (R): CB 29.096 29.096 31.258 -2.162 RESID 688 (R): H 7.283 7.283 8.564 -1.281 RESID 689 (S): N 114.481 114.481 109.915 4.566 RESID 689 (S): HA 4.345 4.345 4.506 -0.161 RESID 689 (S): CA 58.465 58.465 58.157 0.308 RESID 689 (S): CB 64.373 64.373 65.580 -1.207 RESID 689 (S): H 8.444 8.444 7.833 0.611 RESID 690 (D): N 125.581 125.581 125.115 0.466 RESID 690 (D): HA 4.453 4.453 4.363 0.090 RESID 690 (D): CA 56.303 56.303 56.399 -0.096 RESID 690 (D): CB 40.748 40.748 40.458 0.290 RESID 690 (D): H 8.959 8.959 8.716 0.243 RESID 691 (G): N 108.240 108.240 112.811 -4.571 RESID 691 (G): CA 45.159 45.159 44.841 0.318 RESID 691 (G): H 9.595 9.595 8.323 1.272 RESID 692 (T): N 120.797 120.797 120.918 -0.121 RESID 692 (T): HA 5.816 5.816 4.882 0.934 RESID 692 (T): CA 63.419 63.419 65.847 -2.428 RESID 692 (T): CB 67.888 67.888 69.464 -1.576 RESID 692 (T): H 8.243 8.243 8.128 0.115 RESID 693 (F): N 124.100 124.100 120.432 3.668 RESID 693 (F): HA 6.022 6.022 5.824 0.198 RESID 693 (F): CA 55.149 55.149 55.832 -0.683 RESID 693 (F): CB 45.023 45.023 43.178 1.845 RESID 693 (F): H 8.981 8.981 9.175 -0.194 RESID 694 (L): N 115.868 115.868 113.270 2.598 RESID 694 (L): HA 5.092 5.092 5.312 -0.220 RESID 694 (L): CA 53.134 53.134 54.841 -1.707 RESID 694 (L): CB 47.132 47.132 45.045 2.087 RESID 694 (L): H 9.078 9.078 9.352 -0.274 RESID 695 (V): N 120.878 120.878 117.465 3.413 RESID 695 (V): HA 5.267 5.267 4.954 0.313 RESID 695 (V): CA 61.052 61.052 60.485 0.567 RESID 695 (V): CB 34.126 34.126 35.991 -1.865 RESID 695 (V): H 9.186 9.186 9.200 -0.014 RESID 696 (R): N 122.571 122.571 123.599 -1.028 RESID 696 (R): HA 5.309 5.309 5.032 0.277 RESID 696 (R): CA 51.608 51.608 53.989 -2.381 RESID 696 (R): CB 33.983 33.983 33.360 0.623 RESID 696 (R): H 9.578 9.578 8.023 1.555 RESID 697 (Q): N 124.563 124.563 120.209 4.354 RESID 697 (Q): H 7.978 7.978 8.743 -0.765 RESID 700 (K): HA 4.565 4.565 4.087 0.478 RESID 705 (F): HA 5.578 5.578 4.823 0.755 RESID 705 (F): CA 56.172 56.172 56.627 -0.455 RESID 705 (F): CB 44.939 44.939 40.995 3.944 RESID 706 (A): N 120.633 120.633 120.160 0.473 RESID 706 (A): HA 5.298 5.298 5.082 0.216 RESID 706 (A): CA 51.199 51.199 51.855 -0.655 RESID 706 (A): CB 22.244 22.244 22.429 -0.185 RESID 706 (A): H 9.443 9.443 8.731 0.712 RESID 707 (I): N 120.657 120.657 120.493 0.164 RESID 707 (I): HA 5.046 5.046 4.729 0.317 RESID 707 (I): CA 60.110 60.110 60.525 -0.415 RESID 707 (I): CB 41.247 41.247 40.575 0.672 RESID 707 (I): H 9.539 9.539 8.106 1.433 RESID 708 (S): N 123.520 123.520 121.614 1.906 RESID 708 (S): HA 5.572 5.572 5.255 0.317 RESID 708 (S): CA 58.172 58.172 56.218 1.954 RESID 708 (S): CB 65.215 65.215 64.343 0.872 RESID 708 (S): H 8.974 8.974 9.537 -0.563 RESID 709 (I): N 122.341 122.341 127.687 -5.346 RESID 709 (I): HA 5.199 5.199 4.750 0.449 RESID 709 (I): CA 57.953 57.953 59.934 -1.981 RESID 709 (I): CB 42.742 42.742 41.472 1.270 RESID 709 (I): H 8.967 8.967 8.966 0.001 RESID 710 (K): N 129.170 129.170 126.772 2.398 RESID 710 (K): HA 4.652 4.652 4.706 -0.054 RESID 710 (K): CA 54.455 54.455 55.726 -1.271 RESID 710 (K): CB 33.131 33.131 33.318 -0.187 RESID 710 (K): H 8.526 8.526 9.364 -0.838 RESID 711 (Y): N 129.258 129.258 128.387 0.871 RESID 711 (Y): HA 4.423 4.423 4.603 -0.180 RESID 711 (Y): CA 59.607 59.607 57.337 2.270 RESID 711 (Y): CB 40.762 40.762 41.612 -0.850 RESID 711 (Y): H 9.101 9.101 9.517 -0.416 RESID 712 (N): N 128.098 128.098 126.097 2.001 RESID 712 (N): HA 4.038 4.038 4.470 -0.432 RESID 712 (N): CA 54.240 54.240 54.648 -0.408 RESID 712 (N): CB 36.737 36.737 37.300 -0.563 RESID 712 (N): H 8.922 8.922 8.972 -0.050 RESID 713 (V): N 114.027 114.027 108.793 5.234 RESID 713 (V): HA 3.607 3.607 3.767 -0.160 RESID 713 (V): CA 63.957 63.957 64.294 -0.338 RESID 713 (V): CB 31.371 31.371 30.551 0.820 RESID 713 (V): H 8.642 8.642 9.573 -0.931 RESID 714 (E): N 119.360 119.360 118.081 1.279 RESID 714 (E): HA 4.519 4.519 4.777 -0.258 RESID 714 (E): CA 54.795 54.795 54.037 0.758 RESID 714 (E): CB 33.523 33.523 34.192 -0.669 RESID 714 (E): H 7.630 7.630 7.633 -0.003 RESID 715 (V): N 120.212 120.212 119.441 0.771 RESID 715 (V): HA 4.358 4.358 4.905 -0.547 RESID 715 (V): CA 61.662 61.662 60.821 0.841 RESID 715 (V): CB 31.963 31.963 34.931 -2.968 RESID 715 (V): H 8.328 8.328 8.554 -0.226 RESID 716 (K): N 125.947 125.947 125.123 0.824 RESID 716 (K): HA 4.309 4.309 4.708 -0.399 RESID 716 (K): CA 52.971 52.971 54.704 -1.733 RESID 716 (K): CB 34.121 34.121 34.927 -0.806 RESID 716 (K): H 8.765 8.765 9.077 -0.312 RESID 717 (H): N 118.931 118.931 125.026 -6.095 RESID 717 (H): HA 5.655 5.655 5.517 0.138 RESID 717 (H): CA 54.412 54.412 54.831 -0.419 RESID 717 (H): CB 34.050 34.050 31.017 3.033 RESID 717 (H): H 8.353 8.353 8.852 -0.499 RESID 718 (I): N 125.077 125.077 126.278 -1.201 RESID 718 (I): HA 4.460 4.460 4.286 0.174 RESID 718 (I): CA 59.723 59.723 58.443 1.280 RESID 718 (I): CB 42.756 42.756 39.569 3.187 RESID 718 (I): H 9.803 9.803 8.097 1.706 RESID 719 (K): N 129.076 129.076 126.775 2.301 RESID 719 (K): H 9.011 9.011 8.391 0.620 RESID 720 (I): HA 4.437 4.437 4.010 0.427 RESID 720 (I): CA 60.639 60.639 62.207 -1.568 RESID 720 (I): CB 38.204 38.204 38.581 -0.377 RESID 721 (M): HA 4.645 4.645 4.746 -0.101 RESID 721 (M): CA 55.188 55.188 55.226 -0.038 RESID 721 (M): CB 34.335 34.335 36.435 -2.100 RESID 722 (T): N 112.877 112.877 112.501 0.376 RESID 722 (T): HA 5.052 5.052 4.842 0.210 RESID 722 (T): CA 59.653 59.653 60.976 -1.323 RESID 722 (T): CB 70.455 70.455 70.077 0.378 RESID 722 (T): H 8.551 8.551 8.162 0.389 RESID 723 (A): N 125.685 125.685 127.138 -1.453 RESID 723 (A): HA 4.291 4.291 4.451 -0.160 RESID 723 (A): CA 52.937 52.937 53.401 -0.464 RESID 723 (A): CB 20.204 20.204 19.125 1.079 RESID 723 (A): H 7.653 7.653 8.205 -0.552 RESID 724 (E): N 119.015 119.015 122.165 -3.150 RESID 724 (E): HA 3.844 3.844 4.288 -0.444 RESID 724 (E): CA 56.983 56.983 54.838 2.145 RESID 724 (E): CB 27.491 27.491 27.858 -0.367 RESID 724 (E): H 9.128 9.128 8.650 0.478 RESID 725 (G): N 105.451 105.451 105.866 -0.415 RESID 725 (G): CA 45.605 45.605 45.743 -0.139 RESID 725 (G): H 8.327 8.327 8.001 0.326 RESID 726 (L): N 119.657 119.657 117.983 1.674 RESID 726 (L): HA 4.896 4.896 5.182 -0.286 RESID 726 (L): CA 53.042 53.042 53.103 -0.061 RESID 726 (L): CB 44.321 44.321 45.308 -0.987 RESID 726 (L): H 7.327 7.327 7.164 0.163 RESID 727 (Y): N 120.023 120.023 117.960 2.063 RESID 727 (Y): HA 5.072 5.072 5.737 -0.665 RESID 727 (Y): CA 57.129 57.129 56.467 0.662 RESID 727 (Y): CB 40.985 40.985 41.769 -0.784 RESID 727 (Y): H 9.042 9.042 9.747 -0.705 RESID 728 (R): N 118.994 118.994 120.261 -1.267 RESID 728 (R): HA 5.158 5.158 4.932 0.226 RESID 728 (R): CA 55.679 55.679 55.491 0.188 RESID 728 (R): CB 33.960 33.960 32.984 0.976 RESID 728 (R): H 8.972 8.972 9.098 -0.126 RESID 729 (I): N 113.700 113.700 118.146 -4.446 RESID 729 (I): HA 4.863 4.863 4.108 0.755 RESID 729 (I): CA 61.842 61.842 62.159 -0.317 RESID 729 (I): CB 39.840 39.840 37.544 2.296 RESID 729 (I): H 9.669 9.669 8.764 0.905 RESID 730 (T): N 113.976 113.976 114.410 -0.434 RESID 730 (T): HA 4.645 4.645 4.440 0.205 RESID 730 (T): CA 59.136 59.136 60.206 -1.070 RESID 730 (T): CB 70.647 70.647 71.439 -0.792 RESID 730 (T): H 8.034 8.034 7.562 0.472 RESID 731 (E): N 120.630 120.630 126.958 -6.328 RESID 731 (E): HA 3.945 3.945 4.110 -0.165 RESID 731 (E): CA 58.559 58.559 58.912 -0.353 RESID 731 (E): CB 29.531 29.531 28.625 0.906 RESID 731 (E): H 8.713 8.713 9.015 -0.302 RESID 732 (K): N 114.912 114.912 116.329 -1.417 RESID 732 (K): HA 4.026 4.026 4.407 -0.381 RESID 732 (K): CA 57.421 57.421 56.431 0.990 RESID 732 (K): CB 33.066 33.066 33.027 0.039 RESID 732 (K): H 7.920 7.920 7.730 0.190 RESID 733 (K): N 118.992 118.992 119.882 -0.890 RESID 733 (K): HA 4.194 4.194 4.656 -0.462 RESID 733 (K): CA 55.184 55.184 54.385 0.799 RESID 733 (K): CB 34.592 34.592 36.699 -2.107 RESID 733 (K): H 6.907 6.907 8.110 -1.203 RESID 734 (A): N 127.126 127.126 121.033 6.093 RESID 734 (A): HA 4.963 4.963 4.766 0.197 RESID 734 (A): CA 50.034 50.034 52.424 -2.390 RESID 734 (A): CB 23.130 23.130 20.121 3.009 RESID 734 (A): H 8.011 8.011 8.373 -0.362 RESID 735 (F): N 116.985 116.985 121.705 -4.720 RESID 735 (F): HA 4.757 4.757 4.969 -0.212 RESID 735 (F): CA 56.854 56.854 56.637 0.217 RESID 735 (F): CB 43.677 43.677 43.478 0.199 RESID 735 (F): H 9.112 9.112 9.395 -0.283 RESID 736 (R): N 119.495 119.495 119.812 -0.317 RESID 736 (R): HA 4.501 4.501 4.309 0.192 RESID 736 (R): CA 56.994 56.994 57.877 -0.883 RESID 736 (R): CB 30.134 30.134 30.933 -0.799 RESID 736 (R): H 9.105 9.105 8.648 0.457 RESID 737 (G): N 104.035 104.035 102.153 1.882 RESID 737 (G): CA 44.803 44.803 44.041 0.762 RESID 737 (G): H 7.145 7.145 7.546 -0.401 RESID 738 (L): N 120.978 120.978 122.955 -1.977 RESID 738 (L): HA 3.375 3.375 3.757 -0.382 RESID 738 (L): CA 57.113 57.113 58.317 -1.204 RESID 738 (L): CB 42.102 42.102 41.401 0.702 RESID 738 (L): H 7.856 7.856 8.114 -0.258 RESID 739 (T): N 112.335 112.335 113.150 -0.815 RESID 739 (T): HA 3.575 3.575 3.963 -0.388 RESID 739 (T): CA 66.466 66.466 66.326 0.140 RESID 739 (T): CB 67.415 67.415 67.981 -0.566 RESID 739 (T): H 8.128 8.128 8.491 -0.363 RESID 740 (E): N 121.095 121.095 119.801 1.294 RESID 740 (E): HA 3.825 3.825 4.282 -0.457 RESID 740 (E): CA 60.108 60.108 58.267 1.841 RESID 740 (E): CB 29.568 29.568 29.372 0.196 RESID 740 (E): H 8.132 8.132 8.323 -0.191 RESID 741 (L): N 121.776 121.776 120.659 1.117 RESID 741 (L): HA 2.008 2.008 2.831 -0.823 RESID 741 (L): CA 58.593 58.593 56.412 2.181 RESID 741 (L): CB 41.953 41.953 41.779 0.174 RESID 741 (L): H 6.767 6.767 7.517 -0.750 RESID 742 (V): N 119.301 119.301 119.774 -0.473 RESID 742 (V): HA 2.721 2.721 3.170 -0.449 RESID 742 (V): CA 66.924 66.924 66.143 0.781 RESID 742 (V): CB 31.237 31.237 30.366 0.871 RESID 742 (V): H 7.691 7.691 8.595 -0.904 RESID 743 (E): N 116.248 116.248 118.095 -1.847 RESID 743 (E): HA 4.054 4.054 3.963 0.091 RESID 743 (E): CA 59.061 59.061 58.819 0.242 RESID 743 (E): CB 29.409 29.409 29.444 -0.035 RESID 743 (E): H 8.176 8.176 7.686 0.490 RESID 744 (F): N 119.391 119.391 119.464 -0.073 RESID 744 (F): HA 3.894 3.894 4.420 -0.526 RESID 744 (F): CA 62.586 62.586 60.050 2.536 RESID 744 (F): CB 39.875 39.875 39.664 0.211 RESID 744 (F): H 7.567 7.567 7.733 -0.166 RESID 745 (Y): N 117.678 117.678 118.398 -0.720 RESID 745 (Y): HA 4.979 4.979 4.117 0.862 RESID 745 (Y): CA 60.938 60.938 58.026 2.912 RESID 745 (Y): CB 36.848 36.848 37.093 -0.245 RESID 745 (Y): H 7.527 7.527 7.696 -0.169 RESID 746 (Q): N 118.450 118.450 117.264 1.186 RESID 746 (Q): HA 4.331 4.331 3.779 0.552 RESID 746 (Q): CA 58.212 58.212 58.618 -0.406 RESID 746 (Q): CB 30.218 30.218 28.316 1.902 RESID 746 (Q): H 7.884 7.884 7.588 0.296 RESID 747 (Q): N 114.603 114.603 113.298 1.305 RESID 747 (Q): HA 4.261 4.261 4.259 0.002 RESID 747 (Q): CA 55.356 55.356 55.176 0.180 RESID 747 (Q): CB 30.837 30.837 29.915 0.922 RESID 747 (Q): H 6.870 6.870 7.337 -0.467 RESID 748 (N): N 119.068 119.068 117.774 1.294 RESID 748 (N): HA 4.452 4.452 4.564 -0.112 RESID 748 (N): CA 52.094 52.094 51.537 0.557 RESID 748 (N): CB 41.310 41.310 39.005 2.305 RESID 748 (N): H 7.448 7.448 7.026 0.422 RESID 749 (S): N 111.498 111.498 119.690 -8.192 RESID 749 (S): HA 3.732 3.732 4.082 -0.350 RESID 749 (S): CA 58.103 58.103 59.187 -1.084 RESID 749 (S): CB 62.795 62.795 63.481 -0.686 RESID 749 (S): H 8.194 8.194 8.679 -0.485 RESID 750 (L): N 126.044 126.044 127.216 -1.172 RESID 750 (L): HA 4.173 4.173 3.822 0.351 RESID 750 (L): CA 57.145 57.145 58.387 -1.242 RESID 750 (L): CB 42.533 42.533 41.317 1.216 RESID 750 (L): H 8.367 8.367 9.248 -0.881 RESID 751 (K): N 121.037 121.037 117.510 3.527 RESID 751 (K): HA 4.225 4.225 4.173 0.052 RESID 751 (K): CA 57.833 57.833 58.587 -0.754 RESID 751 (K): CB 32.158 32.158 31.084 1.074 RESID 751 (K): H 8.329 8.329 8.077 0.252 RESID 752 (D): N 116.351 116.351 120.115 -3.764 RESID 752 (D): HA 4.387 4.387 4.364 0.023 RESID 752 (D): CA 55.980 55.980 57.162 -1.182 RESID 752 (D): CB 41.000 41.000 41.309 -0.309 RESID 752 (D): H 7.246 7.246 7.655 -0.409 RESID 753 (C): N 115.599 115.599 116.838 -1.239 RESID 753 (C): HA 4.258 4.258 4.677 -0.419 RESID 753 (C): CA 59.020 59.020 61.108 -2.088 RESID 753 (C): CB 29.603 29.603 30.775 -1.172 RESID 753 (C): H 7.923 7.923 8.681 -0.758 RESID 754 (F): N 118.650 118.650 120.114 -1.464 RESID 754 (F): HA 4.703 4.703 4.267 0.436 RESID 754 (F): CA 56.359 56.359 60.081 -3.722 RESID 754 (F): CB 40.918 40.918 39.728 1.190 RESID 754 (F): H 8.064 8.064 8.767 -0.703 RESID 755 (K): N 122.591 122.591 123.400 -0.809 RESID 755 (K): HA 4.128 4.128 4.210 -0.082 RESID 755 (K): CA 58.951 58.951 58.673 0.278 RESID 755 (K): CB 32.380 32.380 31.913 0.468 RESID 755 (K): H 8.362 8.362 8.646 -0.284 RESID 756 (S): N 112.333 112.333 113.772 -1.439 RESID 756 (S): HA 4.287 4.287 4.301 -0.014 RESID 756 (S): CA 58.835 58.835 58.648 0.187 RESID 756 (S): CB 63.096 63.096 63.589 -0.493 RESID 756 (S): H 8.399 8.399 7.996 0.403 RESID 757 (L): N 125.918 125.918 125.734 0.184 RESID 757 (L): HA 3.909 3.909 4.051 -0.142 RESID 757 (L): CA 52.643 52.643 55.985 -3.342 RESID 757 (L): CB 41.585 41.585 41.264 0.321 RESID 757 (L): H 7.866 7.866 7.861 0.005 RESID 758 (D): N 119.829 119.829 127.333 -7.504 RESID 758 (D): HA 4.488 4.488 4.826 -0.338 RESID 758 (D): CA 51.833 51.833 53.105 -1.272 RESID 758 (D): CB 38.692 38.692 41.050 -2.358 RESID 758 (D): H 6.624 6.624 8.577 -1.953 RESID 759 (T): N 115.684 115.684 116.869 -1.185 RESID 759 (T): HA 4.620 4.620 4.356 0.264 RESID 759 (T): CA 59.935 59.935 60.855 -0.919 RESID 759 (T): CB 68.841 68.841 70.325 -1.484 RESID 759 (T): H 7.530 7.530 7.656 -0.126 RESID 760 (T): N 113.912 113.912 112.102 1.810 RESID 760 (T): HA 4.521 4.521 4.333 0.188 RESID 760 (T): CA 60.598 60.598 59.363 1.235 RESID 760 (T): CB 70.926 70.926 70.989 -0.063 RESID 760 (T): H 7.484 7.484 7.949 -0.465 RESID 761 (L): N 117.851 117.851 121.554 -3.703 RESID 761 (L): HA 3.487 3.487 3.562 -0.075 RESID 761 (L): CA 53.645 53.645 54.229 -0.584 RESID 761 (L): CB 36.221 36.221 38.579 -2.358 RESID 761 (L): H 8.215 8.215 8.400 -0.185 RESID 762 (Q): N 125.685 125.685 122.087 3.598 RESID 762 (Q): HA 3.885 3.885 3.754 0.131 RESID 762 (Q): CA 59.688 59.688 57.822 1.866 RESID 762 (Q): CB 30.738 30.738 28.842 1.896 RESID 762 (Q): H 7.062 7.062 7.915 -0.853 RESID 763 (F): N 115.488 115.488 111.691 3.797 RESID 763 (F): HA 5.507 5.507 5.135 0.372 RESID 763 (F): CA 53.076 53.076 54.553 -1.477 RESID 763 (F): CB 40.964 40.964 39.530 1.434 RESID 763 (F): H 7.908 7.908 7.264 0.644 RESID 764 (P): HA 3.585 3.585 4.229 -0.644 RESID 764 (P): CA 62.683 62.683 62.063 0.620 RESID 764 (P): CB 32.426 32.426 31.838 0.588 RESID 765 (F): N 120.710 120.710 123.843 -3.133 RESID 765 (F): HA 4.102 4.102 4.122 -0.020 RESID 765 (F): CA 60.580 60.580 60.373 0.207 RESID 765 (F): CB 38.308 38.308 38.107 0.201 RESID 765 (F): H 8.268 8.268 9.344 -1.076 RESID 766 (K): N 119.510 119.510 117.954 1.556 RESID 766 (K): HA 3.914 3.914 3.242 0.672 RESID 766 (K): CA 56.842 56.842 56.970 -0.128 RESID 766 (K): CB 32.776 32.776 31.966 0.810 RESID 766 (K): H 6.766 6.766 7.640 -0.874 N HA C CA CB H RESID 663 (M): ----- -0.335 ----- 1.404 -2.076 ----- RESID 664 (Q): 3.118 0.099 ----- -0.202 1.630 -0.238 RESID 665 (D): 1.478 0.108 ----- 0.124 2.330 0.316 RESID 666 (L): 1.147 -0.025 ----- -0.540 -0.392 0.215 RESID 667 (S): -0.767 -0.103 ----- ----- 0.401 -0.082 RESID 668 (V): 0.137 0.082 ----- -1.163 -0.426 -0.117 RESID 669 (H): 0.420 -0.088 ----- 0.566 1.214 -0.465 RESID 670 (L): -2.614 -0.092 ----- -0.795 -0.651 0.342 RESID 671 (W): -4.800 0.149 ----- -2.206 4.855 -0.598 RESID 672 (Y): 0.161 0.342 ----- 0.391 0.478 -0.587 RESID 673 (A): 0.392 -0.042 ----- -0.069 2.549 0.081 RESID 674 (G): -5.225 ----- ----- -2.397 ----- -2.291 RESID 675 (P): ----- 0.729 ----- -0.889 -1.658 ----- RESID 676 (M): 6.420 -0.021 ----- -0.242 1.762 0.177 RESID 677 (E): 5.415 -0.167 ----- 1.422 -0.856 0.474 RESID 678 (R): 1.007 -0.561 ----- 0.347 0.345 0.206 RESID 679 (A): -1.460 -0.288 ----- 0.278 0.260 0.437 RESID 680 (G): -0.189 ----- ----- 0.580 ----- -1.011 RESID 681 (A): -1.052 0.200 ----- -0.700 0.622 -1.158 RESID 682 (E): -1.234 -0.285 ----- 0.888 -1.024 -0.083 RESID 683 (S): -3.974 -0.027 ----- ----- 0.346 0.037 RESID 684 (I): -3.448 0.104 ----- -1.176 0.636 0.026 RESID 685 (L): -3.789 0.238 ----- -3.049 2.176 -0.839 RESID 686 (A): 1.504 -0.276 ----- 1.549 0.270 -1.269 RESID 687 (N): -3.084 0.399 ----- -3.249 -0.406 0.583 RESID 688 (R): -1.843 0.286 ----- -6.210 -2.162 -1.281 RESID 689 (S): 4.566 -0.161 ----- 0.308 -1.207 0.611 RESID 690 (D): 0.466 0.090 ----- -0.096 0.290 0.243 RESID 691 (G): -4.571 ----- ----- 0.318 ----- 1.272 RESID 692 (T): -0.121 0.934 ----- -2.428 -1.576 0.115 RESID 693 (F): 3.668 0.198 ----- -0.683 1.845 -0.194 RESID 694 (L): 2.598 -0.220 ----- -1.707 2.087 -0.274 RESID 695 (V): 3.413 0.313 ----- 0.567 -1.865 -0.014 RESID 696 (R): -1.028 0.277 ----- -2.381 0.623 1.555 RESID 697 (Q): 4.354 ----- ----- ----- ----- -0.765 RESID 700 (K): ----- 0.478 ----- ----- ----- ----- RESID 705 (F): ----- 0.755 ----- -0.455 3.944 ----- RESID 706 (A): 0.473 0.216 ----- -0.655 -0.185 0.712 RESID 707 (I): 0.164 0.317 ----- -0.415 0.672 1.433 RESID 708 (S): 1.906 0.317 ----- 1.954 0.872 -0.563 RESID 709 (I): -5.346 0.449 ----- -1.981 1.270 0.001 RESID 710 (K): 2.398 -0.054 ----- -1.271 -0.187 -0.838 RESID 711 (Y): 0.871 -0.180 ----- 2.270 -0.850 -0.416 RESID 712 (N): 2.001 -0.432 ----- -0.408 -0.563 -0.050 RESID 713 (V): 5.234 -0.160 ----- -0.338 0.820 -0.931 RESID 714 (E): 1.279 -0.258 ----- 0.758 -0.669 -0.003 RESID 715 (V): 0.771 -0.547 ----- 0.841 -2.968 -0.226 RESID 716 (K): 0.824 -0.399 ----- -1.733 -0.806 -0.312 RESID 717 (H): -6.095 0.138 ----- -0.419 3.033 -0.499 RESID 718 (I): -1.201 0.174 ----- 1.280 3.187 1.706 RESID 719 (K): 2.301 ----- ----- ----- ----- 0.620 RESID 720 (I): ----- 0.427 ----- -1.568 -0.377 ----- RESID 721 (M): ----- -0.101 ----- -0.038 -2.100 ----- RESID 722 (T): 0.376 0.210 ----- -1.323 0.378 0.389 RESID 723 (A): -1.453 -0.160 ----- -0.464 1.079 -0.552 RESID 724 (E): -3.150 -0.444 ----- 2.145 -0.367 0.478 RESID 725 (G): -0.415 ----- ----- -0.139 ----- 0.326 RESID 726 (L): 1.674 -0.286 ----- -0.061 -0.987 0.163 RESID 727 (Y): 2.063 -0.665 ----- 0.662 -0.784 -0.705 RESID 728 (R): -1.267 0.226 ----- 0.188 0.976 -0.126 RESID 729 (I): -4.446 0.755 ----- -0.317 2.296 0.905 RESID 730 (T): -0.434 0.205 ----- -1.070 -0.792 0.472 RESID 731 (E): -6.328 -0.165 ----- -0.353 0.906 -0.302 RESID 732 (K): -1.417 -0.381 ----- 0.990 0.039 0.190 RESID 733 (K): -0.890 -0.462 ----- 0.799 -2.107 -1.203 RESID 734 (A): 6.093 0.197 ----- -2.390 3.009 -0.362 RESID 735 (F): -4.720 -0.212 ----- 0.217 0.199 -0.283 RESID 736 (R): -0.317 0.192 ----- -0.883 -0.799 0.457 RESID 737 (G): 1.882 ----- ----- 0.762 ----- -0.401 RESID 738 (L): -1.977 -0.382 ----- -1.204 0.702 -0.258 RESID 739 (T): -0.815 -0.388 ----- 0.140 -0.566 -0.363 RESID 740 (E): 1.294 -0.457 ----- 1.841 0.196 -0.191 RESID 741 (L): 1.117 -0.823 ----- 2.181 0.174 -0.750 RESID 742 (V): -0.473 -0.449 ----- 0.781 0.871 -0.904 RESID 743 (E): -1.847 0.091 ----- 0.242 -0.035 0.490 RESID 744 (F): -0.073 -0.526 ----- 2.536 0.211 -0.166 RESID 745 (Y): -0.720 0.862 ----- 2.912 -0.245 -0.169 RESID 746 (Q): 1.186 0.552 ----- -0.406 1.902 0.296 RESID 747 (Q): 1.305 0.002 ----- 0.180 0.922 -0.467 RESID 748 (N): 1.294 -0.112 ----- 0.557 2.305 0.422 RESID 749 (S): -8.192 -0.350 ----- -1.084 -0.686 -0.485 RESID 750 (L): -1.172 0.351 ----- -1.242 1.216 -0.881 RESID 751 (K): 3.527 0.052 ----- -0.754 1.074 0.252 RESID 752 (D): -3.764 0.023 ----- -1.182 -0.309 -0.409 RESID 753 (C): -1.239 -0.419 ----- -2.088 -1.172 -0.758 RESID 754 (F): -1.464 0.436 ----- -3.722 1.190 -0.703 RESID 755 (K): -0.809 -0.082 ----- 0.278 0.468 -0.284 RESID 756 (S): -1.439 -0.014 ----- 0.187 -0.493 0.403 RESID 757 (L): 0.184 -0.142 ----- -3.342 0.321 0.005 RESID 758 (D): -7.504 -0.338 ----- -1.272 -2.358 -1.953 RESID 759 (T): -1.185 0.264 ----- -0.919 -1.484 -0.126 RESID 760 (T): 1.810 0.188 ----- 1.235 -0.063 -0.465 RESID 761 (L): -3.703 -0.075 ----- -0.584 -2.358 -0.185 RESID 762 (Q): 3.598 0.131 ----- 1.866 1.896 -0.853 RESID 763 (F): 3.797 0.372 ----- -1.477 1.434 0.644 RESID 764 (P): ----- -0.644 ----- 0.620 0.588 ----- RESID 765 (F): -3.133 -0.020 ----- 0.207 0.201 -1.076 RESID 766 (K): 1.556 0.672 ----- -0.128 0.810 -0.874 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 91 Average Difference: 0.274 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 100 Average Difference: -0.035 +/- 0.373 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: 1.493 ppm Count: 94 Average Difference: 0.308 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 91 Average Difference: -0.289 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 91 Average Difference: 0.157 +/- 0.679 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.696 -0.070 RESID 662 (H): CA 56.778 56.778 55.634 1.144 RESID 662 (H): CB 31.154 31.154 29.793 1.361 RESID 663 (M): HA 4.393 4.393 4.035 0.358 RESID 663 (M): CA 55.716 55.716 58.805 -3.089 RESID 663 (M): CB 32.531 32.531 31.118 1.413 RESID 664 (Q): N 121.461 121.461 119.321 2.140 RESID 664 (Q): HA 4.194 4.194 4.504 -0.310 RESID 664 (Q): CA 56.303 56.303 55.462 0.841 RESID 664 (Q): CB 29.487 29.487 29.608 -0.121 RESID 664 (Q): H 8.347 8.347 8.467 -0.120 RESID 665 (D): N 121.497 121.497 120.811 0.686 RESID 665 (D): HA 4.498 4.498 4.440 0.058 RESID 665 (D): CA 54.025 54.025 54.433 -0.408 RESID 665 (D): CB 40.688 40.688 39.435 1.252 RESID 665 (D): H 8.265 8.265 8.390 -0.125 RESID 666 (L): N 123.706 123.706 124.025 -0.319 RESID 666 (L): HA 3.897 3.897 3.655 0.242 RESID 666 (L): CA 55.680 55.680 57.005 -1.325 RESID 666 (L): CB 40.822 40.822 40.825 -0.003 RESID 666 (L): H 8.092 8.092 7.833 0.259 RESID 667 (S): N 111.906 111.906 113.328 -1.422 RESID 667 (S): HA 4.138 4.138 4.311 -0.173 RESID 667 (S): CB 63.099 63.099 62.556 0.542 RESID 667 (S): H 7.959 7.959 7.901 0.058 RESID 668 (V): N 114.510 114.510 116.434 -1.924 RESID 668 (V): HA 3.809 3.809 3.726 0.083 RESID 668 (V): CA 62.152 62.152 63.505 -1.353 RESID 668 (V): CB 31.112 31.112 31.148 -0.036 RESID 668 (V): H 6.671 6.671 7.494 -0.823 RESID 669 (H): N 120.261 120.261 119.726 0.535 RESID 669 (H): HA 4.240 4.240 4.233 0.007 RESID 669 (H): CA 55.665 55.665 54.832 0.833 RESID 669 (H): CB 29.748 29.748 28.079 1.669 RESID 669 (H): H 7.210 7.210 7.767 -0.557 RESID 670 (L): N 123.545 123.545 125.830 -2.285 RESID 670 (L): HA 3.874 3.874 3.931 -0.057 RESID 670 (L): CA 56.523 56.523 57.268 -0.745 RESID 670 (L): CB 41.324 41.324 41.973 -0.649 RESID 670 (L): H 9.109 9.109 8.615 0.494 RESID 671 (W): N 107.363 107.363 111.629 -4.266 RESID 671 (W): HA 4.707 4.707 4.673 0.034 RESID 671 (W): CA 53.017 53.017 55.063 -2.046 RESID 671 (W): CB 32.982 32.982 28.448 4.535 RESID 671 (W): H 6.363 6.363 6.644 -0.281 RESID 672 (Y): N 122.656 122.656 122.854 -0.198 RESID 672 (Y): HA 5.119 5.119 4.892 0.227 RESID 672 (Y): CA 59.397 59.397 59.244 0.153 RESID 672 (Y): CB 38.439 38.439 37.941 0.498 RESID 672 (Y): H 7.470 7.470 8.274 -0.804 RESID 673 (A): N 129.734 129.734 129.619 0.115 RESID 673 (A): HA 4.564 4.564 4.636 -0.072 RESID 673 (A): CA 51.387 51.387 51.327 0.060 RESID 673 (A): CB 22.093 22.093 19.634 2.459 RESID 673 (A): H 9.121 9.121 9.187 -0.066 RESID 674 (G): N 103.472 103.472 109.046 -5.574 RESID 674 (G): CA 44.938 44.938 47.761 -2.823 RESID 674 (G): H 5.211 5.211 7.643 -2.432 RESID 675 (P): HA 5.039 5.039 4.149 0.890 RESID 675 (P): CA 62.400 62.400 64.473 -2.073 RESID 675 (P): CB 30.129 30.129 31.640 -1.511 RESID 676 (M): N 126.281 126.281 118.439 7.842 RESID 676 (M): HA 4.179 4.179 4.221 -0.042 RESID 676 (M): CA 56.351 56.351 56.922 -0.571 RESID 676 (M): CB 35.743 35.743 33.879 1.864 RESID 676 (M): H 8.089 8.089 8.414 -0.325 RESID 677 (E): N 126.079 126.079 122.175 3.904 RESID 677 (E): HA 4.341 4.341 4.630 -0.289 RESID 677 (E): CA 55.731 55.731 54.861 0.870 RESID 677 (E): CB 30.559 30.559 32.087 -1.528 RESID 677 (E): H 8.747 8.747 8.649 0.098 RESID 678 (R): N 124.055 124.055 122.405 1.650 RESID 678 (R): HA 3.251 3.251 3.711 -0.460 RESID 678 (R): CA 60.814 60.814 60.028 0.786 RESID 678 (R): CB 29.983 29.983 29.276 0.707 RESID 678 (R): H 9.104 9.104 8.793 0.311 RESID 679 (A): N 118.664 118.664 120.025 -1.361 RESID 679 (A): HA 4.006 4.006 4.310 -0.304 RESID 679 (A): CA 55.179 55.179 54.833 0.346 RESID 679 (A): CB 18.103 18.103 17.696 0.407 RESID 679 (A): H 8.714 8.714 8.427 0.287 RESID 680 (G): N 106.394 106.394 106.631 -0.237 RESID 680 (G): CA 46.816 46.816 46.133 0.683 RESID 680 (G): H 7.243 7.243 8.119 -0.876 RESID 681 (A): N 124.684 124.684 125.579 -0.895 RESID 681 (A): HA 3.963 3.963 3.747 0.216 RESID 681 (A): CA 54.544 54.544 55.098 -0.554 RESID 681 (A): CB 18.889 18.889 18.297 0.592 RESID 681 (A): H 7.596 7.596 8.785 -1.189 RESID 682 (E): N 115.855 115.855 117.064 -1.209 RESID 682 (E): HA 3.727 3.727 4.038 -0.311 RESID 682 (E): CA 60.292 60.292 59.342 0.950 RESID 682 (E): CB 28.244 28.244 29.307 -1.063 RESID 682 (E): H 8.235 8.235 8.411 -0.176 RESID 683 (S): N 112.970 112.970 117.083 -4.113 RESID 683 (S): HA 4.185 4.185 4.184 0.001 RESID 683 (S): CB 62.858 62.858 62.494 0.364 RESID 683 (S): H 7.761 7.761 8.107 -0.346 RESID 684 (I): N 119.799 119.799 123.350 -3.551 RESID 684 (I): HA 3.937 3.937 3.814 0.123 RESID 684 (I): CA 63.728 63.728 65.194 -1.466 RESID 684 (I): CB 38.472 38.472 37.719 0.753 RESID 684 (I): H 7.537 7.537 7.393 0.144 RESID 685 (L): N 117.098 117.098 120.024 -2.926 RESID 685 (L): HA 4.145 4.145 3.944 0.201 RESID 685 (L): CA 55.314 55.314 57.874 -2.560 RESID 685 (L): CB 43.547 43.547 41.706 1.841 RESID 685 (L): H 7.456 7.456 7.821 -0.365 RESID 686 (A): N 121.254 121.254 118.606 2.648 RESID 686 (A): HA 3.717 3.717 4.042 -0.325 RESID 686 (A): CA 56.446 56.446 54.698 1.748 RESID 686 (A): CB 18.792 18.792 18.811 -0.018 RESID 686 (A): H 7.567 7.567 8.420 -0.853 RESID 687 (N): N 112.860 112.860 117.229 -4.369 RESID 687 (N): HA 4.972 4.972 4.569 0.403 RESID 687 (N): CA 52.045 52.045 55.040 -2.995 RESID 687 (N): CB 38.406 38.406 39.062 -0.657 RESID 687 (N): H 8.476 8.476 8.201 0.275 RESID 688 (R): N 117.676 117.676 120.209 -2.533 RESID 688 (R): HA 4.595 4.595 4.387 0.208 RESID 688 (R): CA 52.016 52.016 56.442 -4.426 RESID 688 (R): CB 29.096 29.096 31.172 -2.075 RESID 688 (R): H 7.283 7.283 8.174 -0.891 RESID 689 (S): N 114.481 114.481 114.569 -0.088 RESID 689 (S): HA 4.345 4.345 4.555 -0.210 RESID 689 (S): CA 58.465 58.465 57.520 0.945 RESID 689 (S): CB 64.373 64.373 64.629 -0.256 RESID 689 (S): H 8.444 8.444 8.143 0.301 RESID 690 (D): N 125.581 125.581 124.949 0.632 RESID 690 (D): HA 4.453 4.453 4.316 0.137 RESID 690 (D): CA 56.303 56.303 56.664 -0.361 RESID 690 (D): CB 40.748 40.748 40.497 0.251 RESID 690 (D): H 8.959 8.959 8.714 0.245 RESID 691 (G): N 108.240 108.240 114.051 -5.811 RESID 691 (G): CA 45.159 45.159 44.812 0.347 RESID 691 (G): H 9.595 9.595 8.617 0.978 RESID 692 (T): N 120.797 120.797 121.003 -0.206 RESID 692 (T): HA 5.816 5.816 4.792 1.024 RESID 692 (T): CA 63.419 63.419 65.199 -1.780 RESID 692 (T): CB 67.888 67.888 69.088 -1.200 RESID 692 (T): H 8.243 8.243 8.113 0.130 RESID 693 (F): N 124.100 124.100 121.233 2.867 RESID 693 (F): HA 6.022 6.022 5.829 0.193 RESID 693 (F): CA 55.149 55.149 55.627 -0.478 RESID 693 (F): CB 45.023 45.023 43.176 1.847 RESID 693 (F): H 8.981 8.981 9.182 -0.201 RESID 694 (L): N 115.868 115.868 113.902 1.966 RESID 694 (L): HA 5.092 5.092 5.287 -0.195 RESID 694 (L): CA 53.134 53.134 55.023 -1.889 RESID 694 (L): CB 47.132 47.132 45.006 2.126 RESID 694 (L): H 9.078 9.078 9.238 -0.160 RESID 695 (V): N 120.878 120.878 118.584 2.294 RESID 695 (V): HA 5.267 5.267 5.054 0.213 RESID 695 (V): CA 61.052 61.052 61.150 -0.098 RESID 695 (V): CB 34.126 34.126 35.805 -1.679 RESID 695 (V): H 9.186 9.186 9.516 -0.330 RESID 696 (R): N 122.571 122.571 123.461 -0.890 RESID 696 (R): HA 5.309 5.309 5.005 0.304 RESID 696 (R): CA 51.608 51.608 54.456 -2.849 RESID 696 (R): CB 33.983 33.983 33.301 0.682 RESID 696 (R): H 9.578 9.578 8.069 1.509 RESID 697 (Q): N 124.563 124.563 118.775 5.788 RESID 697 (Q): H 7.978 7.978 8.851 -0.873 RESID 700 (K): HA 4.565 4.565 4.324 0.241 RESID 705 (F): HA 5.578 5.578 4.972 0.606 RESID 705 (F): CA 56.172 56.172 56.888 -0.716 RESID 705 (F): CB 44.939 44.939 41.293 3.646 RESID 706 (A): N 120.633 120.633 122.643 -2.010 RESID 706 (A): HA 5.298 5.298 5.192 0.106 RESID 706 (A): CA 51.199 51.199 51.862 -0.663 RESID 706 (A): CB 22.244 22.244 22.596 -0.352 RESID 706 (A): H 9.443 9.443 8.632 0.811 RESID 707 (I): N 120.657 120.657 120.694 -0.037 RESID 707 (I): HA 5.046 5.046 4.726 0.320 RESID 707 (I): CA 60.110 60.110 60.531 -0.421 RESID 707 (I): CB 41.247 41.247 40.011 1.236 RESID 707 (I): H 9.539 9.539 8.282 1.257 RESID 708 (S): N 123.520 123.520 123.349 0.171 RESID 708 (S): HA 5.572 5.572 5.099 0.473 RESID 708 (S): CA 58.172 58.172 57.714 0.459 RESID 708 (S): CB 65.215 65.215 64.212 1.003 RESID 708 (S): H 8.974 8.974 9.577 -0.603 RESID 709 (I): N 122.341 122.341 125.875 -3.534 RESID 709 (I): HA 5.199 5.199 4.747 0.452 RESID 709 (I): CA 57.953 57.953 60.017 -2.064 RESID 709 (I): CB 42.742 42.742 41.548 1.194 RESID 709 (I): H 8.967 8.967 8.719 0.248 RESID 710 (K): N 129.170 129.170 126.966 2.204 RESID 710 (K): HA 4.652 4.652 4.653 -0.001 RESID 710 (K): CA 54.455 54.455 55.728 -1.273 RESID 710 (K): CB 33.131 33.131 32.965 0.166 RESID 710 (K): H 8.526 8.526 9.391 -0.865 RESID 711 (Y): N 129.258 129.258 128.610 0.648 RESID 711 (Y): HA 4.423 4.423 4.675 -0.252 RESID 711 (Y): CA 59.607 59.607 57.248 2.359 RESID 711 (Y): CB 40.762 40.762 41.995 -1.233 RESID 711 (Y): H 9.101 9.101 9.475 -0.374 RESID 712 (N): N 128.098 128.098 126.248 1.850 RESID 712 (N): HA 4.038 4.038 4.474 -0.436 RESID 712 (N): CA 54.240 54.240 54.358 -0.117 RESID 712 (N): CB 36.737 36.737 37.607 -0.870 RESID 712 (N): H 8.922 8.922 8.966 -0.044 RESID 713 (V): N 114.027 114.027 110.721 3.306 RESID 713 (V): HA 3.607 3.607 3.742 -0.135 RESID 713 (V): CA 63.957 63.957 64.425 -0.468 RESID 713 (V): CB 31.371 31.371 30.861 0.510 RESID 713 (V): H 8.642 8.642 9.458 -0.816 RESID 714 (E): N 119.360 119.360 118.094 1.266 RESID 714 (E): HA 4.519 4.519 4.767 -0.248 RESID 714 (E): CA 54.795 54.795 54.556 0.239 RESID 714 (E): CB 33.523 33.523 34.344 -0.822 RESID 714 (E): H 7.630 7.630 7.895 -0.265 RESID 715 (V): N 120.212 120.212 119.248 0.964 RESID 715 (V): HA 4.358 4.358 5.009 -0.651 RESID 715 (V): CA 61.662 61.662 60.376 1.286 RESID 715 (V): CB 31.963 31.963 34.921 -2.958 RESID 715 (V): H 8.328 8.328 8.556 -0.228 RESID 716 (K): N 125.947 125.947 125.357 0.590 RESID 716 (K): HA 4.309 4.309 4.621 -0.312 RESID 716 (K): CA 52.971 52.971 54.608 -1.637 RESID 716 (K): CB 34.121 34.121 34.473 -0.352 RESID 716 (K): H 8.765 8.765 9.112 -0.347 RESID 717 (H): N 118.931 118.931 125.698 -6.767 RESID 717 (H): HA 5.655 5.655 5.537 0.118 RESID 717 (H): CA 54.412 54.412 54.753 -0.341 RESID 717 (H): CB 34.050 34.050 30.350 3.700 RESID 717 (H): H 8.353 8.353 8.821 -0.468 RESID 718 (I): N 125.077 125.077 126.361 -1.284 RESID 718 (I): HA 4.460 4.460 4.310 0.150 RESID 718 (I): CA 59.723 59.723 58.507 1.216 RESID 718 (I): CB 42.756 42.756 40.004 2.752 RESID 718 (I): H 9.803 9.803 8.274 1.529 RESID 719 (K): N 129.076 129.076 126.241 2.835 RESID 719 (K): H 9.011 9.011 8.474 0.537 RESID 720 (I): HA 4.437 4.437 4.592 -0.155 RESID 720 (I): CA 60.639 60.639 60.740 -0.101 RESID 720 (I): CB 38.204 38.204 39.806 -1.603 RESID 721 (M): HA 4.645 4.645 4.875 -0.230 RESID 721 (M): CA 55.188 55.188 54.823 0.365 RESID 721 (M): CB 34.335 34.335 36.197 -1.862 RESID 722 (T): N 112.877 112.877 112.566 0.311 RESID 722 (T): HA 5.052 5.052 5.015 0.037 RESID 722 (T): CA 59.653 59.653 60.814 -1.161 RESID 722 (T): CB 70.455 70.455 70.150 0.305 RESID 722 (T): H 8.551 8.551 8.138 0.413 RESID 723 (A): N 125.685 125.685 126.658 -0.973 RESID 723 (A): HA 4.291 4.291 4.474 -0.183 RESID 723 (A): CA 52.937 52.937 53.349 -0.412 RESID 723 (A): CB 20.204 20.204 19.238 0.966 RESID 723 (A): H 7.653 7.653 8.106 -0.453 RESID 724 (E): N 119.015 119.015 119.984 -0.969 RESID 724 (E): HA 3.844 3.844 4.337 -0.493 RESID 724 (E): CA 56.983 56.983 55.531 1.452 RESID 724 (E): CB 27.491 27.491 28.953 -1.462 RESID 724 (E): H 9.128 9.128 8.351 0.777 RESID 725 (G): N 105.451 105.451 106.109 -0.658 RESID 725 (G): CA 45.605 45.605 45.459 0.146 RESID 725 (G): H 8.327 8.327 8.384 -0.057 RESID 726 (L): N 119.657 119.657 118.059 1.598 RESID 726 (L): HA 4.896 4.896 5.160 -0.264 RESID 726 (L): CA 53.042 53.042 53.190 -0.148 RESID 726 (L): CB 44.321 44.321 44.941 -0.620 RESID 726 (L): H 7.327 7.327 7.100 0.227 RESID 727 (Y): N 120.023 120.023 118.671 1.352 RESID 727 (Y): HA 5.072 5.072 5.661 -0.589 RESID 727 (Y): CA 57.129 57.129 56.399 0.730 RESID 727 (Y): CB 40.985 40.985 41.355 -0.370 RESID 727 (Y): H 9.042 9.042 9.794 -0.752 RESID 728 (R): N 118.994 118.994 119.995 -1.001 RESID 728 (R): HA 5.158 5.158 4.952 0.206 RESID 728 (R): CA 55.679 55.679 55.417 0.262 RESID 728 (R): CB 33.960 33.960 33.260 0.700 RESID 728 (R): H 8.972 8.972 9.250 -0.278 RESID 729 (I): N 113.700 113.700 118.616 -4.916 RESID 729 (I): HA 4.863 4.863 4.498 0.365 RESID 729 (I): CA 61.842 61.842 60.447 1.395 RESID 729 (I): CB 39.840 39.840 36.965 2.875 RESID 729 (I): H 9.669 9.669 9.067 0.602 RESID 730 (T): N 113.976 113.976 113.286 0.690 RESID 730 (T): HA 4.645 4.645 4.475 0.170 RESID 730 (T): CA 59.136 59.136 59.585 -0.449 RESID 730 (T): CB 70.647 70.647 71.065 -0.418 RESID 730 (T): H 8.034 8.034 7.491 0.543 RESID 731 (E): N 120.630 120.630 126.021 -5.391 RESID 731 (E): HA 3.945 3.945 4.108 -0.163 RESID 731 (E): CA 58.559 58.559 58.937 -0.378 RESID 731 (E): CB 29.531 29.531 29.354 0.177 RESID 731 (E): H 8.713 8.713 8.948 -0.235 RESID 732 (K): N 114.912 114.912 116.580 -1.668 RESID 732 (K): HA 4.026 4.026 4.399 -0.373 RESID 732 (K): CA 57.421 57.421 56.415 1.006 RESID 732 (K): CB 33.066 33.066 32.872 0.194 RESID 732 (K): H 7.920 7.920 7.774 0.146 RESID 733 (K): N 118.992 118.992 119.179 -0.187 RESID 733 (K): HA 4.194 4.194 4.625 -0.431 RESID 733 (K): CA 55.184 55.184 54.747 0.437 RESID 733 (K): CB 34.592 34.592 36.722 -2.131 RESID 733 (K): H 6.907 6.907 8.305 -1.398 RESID 734 (A): N 127.126 127.126 121.221 5.905 RESID 734 (A): HA 4.963 4.963 4.774 0.190 RESID 734 (A): CA 50.034 50.034 52.370 -2.336 RESID 734 (A): CB 23.130 23.130 20.362 2.768 RESID 734 (A): H 8.011 8.011 8.360 -0.349 RESID 735 (F): N 116.985 116.985 121.380 -4.395 RESID 735 (F): HA 4.757 4.757 4.817 -0.060 RESID 735 (F): CA 56.854 56.854 57.163 -0.309 RESID 735 (F): CB 43.677 43.677 43.797 -0.121 RESID 735 (F): H 9.112 9.112 9.264 -0.152 RESID 736 (R): N 119.495 119.495 121.130 -1.635 RESID 736 (R): HA 4.501 4.501 4.317 0.184 RESID 736 (R): CA 56.994 56.994 58.394 -1.400 RESID 736 (R): CB 30.134 30.134 30.983 -0.849 RESID 736 (R): H 9.105 9.105 9.071 0.034 RESID 737 (G): N 104.035 104.035 103.403 0.632 RESID 737 (G): CA 44.803 44.803 43.355 1.448 RESID 737 (G): H 7.145 7.145 7.296 -0.151 RESID 738 (L): N 120.978 120.978 122.495 -1.517 RESID 738 (L): HA 3.375 3.375 3.728 -0.353 RESID 738 (L): CA 57.113 57.113 58.290 -1.177 RESID 738 (L): CB 42.102 42.102 41.392 0.710 RESID 738 (L): H 7.856 7.856 8.078 -0.222 RESID 739 (T): N 112.335 112.335 112.688 -0.353 RESID 739 (T): HA 3.575 3.575 4.047 -0.472 RESID 739 (T): CA 66.466 66.466 66.689 -0.223 RESID 739 (T): CB 67.415 67.415 67.931 -0.516 RESID 739 (T): H 8.128 8.128 8.467 -0.339 RESID 740 (E): N 121.095 121.095 119.674 1.421 RESID 740 (E): HA 3.825 3.825 4.232 -0.407 RESID 740 (E): CA 60.108 60.108 58.507 1.601 RESID 740 (E): CB 29.568 29.568 29.250 0.318 RESID 740 (E): H 8.132 8.132 7.962 0.170 RESID 741 (L): N 121.776 121.776 120.272 1.504 RESID 741 (L): HA 2.008 2.008 2.569 -0.561 RESID 741 (L): CA 58.593 58.593 55.763 2.830 RESID 741 (L): CB 41.953 41.953 41.744 0.209 RESID 741 (L): H 6.767 6.767 7.386 -0.619 RESID 742 (V): N 119.301 119.301 119.611 -0.310 RESID 742 (V): HA 2.721 2.721 3.028 -0.307 RESID 742 (V): CA 66.924 66.924 66.883 0.041 RESID 742 (V): CB 31.237 31.237 31.088 0.149 RESID 742 (V): H 7.691 7.691 8.569 -0.878 RESID 743 (E): N 116.248 116.248 117.773 -1.525 RESID 743 (E): HA 4.054 4.054 4.089 -0.035 RESID 743 (E): CA 59.061 59.061 58.805 0.256 RESID 743 (E): CB 29.409 29.409 29.551 -0.142 RESID 743 (E): H 8.176 8.176 7.747 0.429 RESID 744 (F): N 119.391 119.391 119.250 0.141 RESID 744 (F): HA 3.894 3.894 4.361 -0.467 RESID 744 (F): CA 62.586 62.586 59.915 2.671 RESID 744 (F): CB 39.875 39.875 39.548 0.327 RESID 744 (F): H 7.567 7.567 7.320 0.247 RESID 745 (Y): N 117.678 117.678 118.024 -0.346 RESID 745 (Y): HA 4.979 4.979 4.271 0.708 RESID 745 (Y): CA 60.938 60.938 57.076 3.862 RESID 745 (Y): CB 36.848 36.848 36.558 0.290 RESID 745 (Y): H 7.527 7.527 7.763 -0.236 RESID 746 (Q): N 118.450 118.450 118.608 -0.158 RESID 746 (Q): HA 4.331 4.331 3.970 0.361 RESID 746 (Q): CA 58.212 58.212 59.056 -0.844 RESID 746 (Q): CB 30.218 30.218 28.331 1.887 RESID 746 (Q): H 7.884 7.884 7.697 0.187 RESID 747 (Q): N 114.603 114.603 113.289 1.314 RESID 747 (Q): HA 4.261 4.261 4.307 -0.046 RESID 747 (Q): CA 55.356 55.356 55.297 0.059 RESID 747 (Q): CB 30.837 30.837 30.273 0.564 RESID 747 (Q): H 6.870 6.870 7.386 -0.516 RESID 748 (N): N 119.068 119.068 120.146 -1.078 RESID 748 (N): HA 4.452 4.452 4.502 -0.050 RESID 748 (N): CA 52.094 52.094 52.352 -0.258 RESID 748 (N): CB 41.310 41.310 38.488 2.822 RESID 748 (N): H 7.448 7.448 7.435 0.013 RESID 749 (S): N 111.498 111.498 120.205 -8.707 RESID 749 (S): HA 3.732 3.732 4.039 -0.307 RESID 749 (S): CA 58.103 58.103 59.401 -1.298 RESID 749 (S): CB 62.795 62.795 63.381 -0.586 RESID 749 (S): H 8.194 8.194 8.623 -0.429 RESID 750 (L): N 126.044 126.044 127.282 -1.238 RESID 750 (L): HA 4.173 4.173 3.436 0.737 RESID 750 (L): CA 57.145 57.145 58.213 -1.068 RESID 750 (L): CB 42.533 42.533 41.115 1.418 RESID 750 (L): H 8.367 8.367 9.246 -0.879 RESID 751 (K): N 121.037 121.037 117.383 3.654 RESID 751 (K): HA 4.225 4.225 4.051 0.174 RESID 751 (K): CA 57.833 57.833 58.534 -0.701 RESID 751 (K): CB 32.158 32.158 31.265 0.893 RESID 751 (K): H 8.329 8.329 8.154 0.175 RESID 752 (D): N 116.351 116.351 119.833 -3.482 RESID 752 (D): HA 4.387 4.387 4.399 -0.012 RESID 752 (D): CA 55.980 55.980 56.871 -0.891 RESID 752 (D): CB 41.000 41.000 41.308 -0.308 RESID 752 (D): H 7.246 7.246 7.558 -0.312 RESID 753 (C): N 115.599 115.599 116.329 -0.730 RESID 753 (C): HA 4.258 4.258 4.526 -0.268 RESID 753 (C): CA 59.020 59.020 61.776 -2.756 RESID 753 (C): CB 29.603 29.603 30.516 -0.913 RESID 753 (C): H 7.923 7.923 8.731 -0.808 RESID 754 (F): N 118.650 118.650 119.715 -1.065 RESID 754 (F): HA 4.703 4.703 4.397 0.306 RESID 754 (F): CA 56.359 56.359 59.809 -3.450 RESID 754 (F): CB 40.918 40.918 39.275 1.643 RESID 754 (F): H 8.064 8.064 9.022 -0.958 RESID 755 (K): N 122.591 122.591 123.859 -1.268 RESID 755 (K): HA 4.128 4.128 4.249 -0.121 RESID 755 (K): CA 58.951 58.951 58.303 0.648 RESID 755 (K): CB 32.380 32.380 31.540 0.840 RESID 755 (K): H 8.362 8.362 8.661 -0.299 RESID 756 (S): N 112.333 112.333 114.098 -1.765 RESID 756 (S): HA 4.287 4.287 4.336 -0.049 RESID 756 (S): CA 58.835 58.835 58.248 0.587 RESID 756 (S): CB 63.096 63.096 63.261 -0.165 RESID 756 (S): H 8.399 8.399 7.964 0.435 RESID 757 (L): N 125.918 125.918 124.580 1.338 RESID 757 (L): HA 3.909 3.909 3.909 -0.000 RESID 757 (L): CA 52.643 52.643 55.544 -2.901 RESID 757 (L): CB 41.585 41.585 41.219 0.366 RESID 757 (L): H 7.866 7.866 7.598 0.268 RESID 758 (D): N 119.829 119.829 128.269 -8.440 RESID 758 (D): HA 4.488 4.488 4.829 -0.341 RESID 758 (D): CA 51.833 51.833 52.806 -0.973 RESID 758 (D): CB 38.692 38.692 41.073 -2.381 RESID 758 (D): H 6.624 6.624 8.205 -1.581 RESID 759 (T): N 115.684 115.684 117.140 -1.456 RESID 759 (T): HA 4.620 4.620 4.388 0.232 RESID 759 (T): CA 59.935 59.935 61.032 -1.097 RESID 759 (T): CB 68.841 68.841 70.319 -1.478 RESID 759 (T): H 7.530 7.530 7.652 -0.122 RESID 760 (T): N 113.912 113.912 112.784 1.128 RESID 760 (T): HA 4.521 4.521 4.491 0.030 RESID 760 (T): CA 60.598 60.598 59.527 1.071 RESID 760 (T): CB 70.926 70.926 71.302 -0.376 RESID 760 (T): H 7.484 7.484 8.040 -0.556 RESID 761 (L): N 117.851 117.851 122.403 -4.552 RESID 761 (L): HA 3.487 3.487 3.696 -0.209 RESID 761 (L): CA 53.645 53.645 54.378 -0.733 RESID 761 (L): CB 36.221 36.221 38.559 -2.338 RESID 761 (L): H 8.215 8.215 7.735 0.480 RESID 762 (Q): N 125.685 125.685 121.936 3.749 RESID 762 (Q): HA 3.885 3.885 3.745 0.140 RESID 762 (Q): CA 59.688 59.688 57.639 2.049 RESID 762 (Q): CB 30.738 30.738 28.545 2.193 RESID 762 (Q): H 7.062 7.062 8.007 -0.945 RESID 763 (F): N 115.488 115.488 110.964 4.524 RESID 763 (F): HA 5.507 5.507 5.121 0.386 RESID 763 (F): CA 53.076 53.076 54.460 -1.384 RESID 763 (F): CB 40.964 40.964 39.454 1.510 RESID 763 (F): H 7.908 7.908 7.292 0.616 RESID 764 (P): HA 3.585 3.585 4.370 -0.785 RESID 764 (P): CA 62.683 62.683 61.855 0.828 RESID 764 (P): CB 32.426 32.426 32.052 0.374 RESID 765 (F): N 120.710 120.710 122.901 -2.191 RESID 765 (F): HA 4.102 4.102 4.170 -0.068 RESID 765 (F): CA 60.580 60.580 60.420 0.160 RESID 765 (F): CB 38.308 38.308 38.156 0.152 RESID 765 (F): H 8.268 8.268 9.182 -0.914 RESID 766 (K): N 119.510 119.510 116.446 3.064 RESID 766 (K): HA 3.914 3.914 3.386 0.528 RESID 766 (K): CA 56.842 56.842 56.755 0.087 RESID 766 (K): CB 32.776 32.776 31.618 1.158 RESID 766 (K): H 6.766 6.766 7.603 -0.837 N HA C CA CB H RESID 663 (M): ----- 0.358 ----- -3.089 1.413 ----- RESID 664 (Q): 2.140 -0.310 ----- 0.841 -0.121 -0.120 RESID 665 (D): 0.686 0.058 ----- -0.408 1.252 -0.125 RESID 666 (L): -0.319 0.242 ----- -1.325 -0.003 0.259 RESID 667 (S): -1.422 -0.173 ----- ----- 0.542 0.058 RESID 668 (V): -1.924 0.083 ----- -1.353 -0.036 -0.823 RESID 669 (H): 0.535 0.007 ----- 0.833 1.669 -0.557 RESID 670 (L): -2.285 -0.057 ----- -0.745 -0.649 0.494 RESID 671 (W): -4.266 0.034 ----- -2.046 4.535 -0.281 RESID 672 (Y): -0.198 0.227 ----- 0.153 0.498 -0.804 RESID 673 (A): 0.115 -0.072 ----- 0.060 2.459 -0.066 RESID 674 (G): -5.574 ----- ----- -2.823 ----- -2.432 RESID 675 (P): ----- 0.890 ----- -2.073 -1.511 ----- RESID 676 (M): 7.842 -0.042 ----- -0.571 1.864 -0.325 RESID 677 (E): 3.904 -0.289 ----- 0.870 -1.528 0.098 RESID 678 (R): 1.650 -0.460 ----- 0.786 0.707 0.311 RESID 679 (A): -1.361 -0.304 ----- 0.346 0.407 0.287 RESID 680 (G): -0.237 ----- ----- 0.683 ----- -0.876 RESID 681 (A): -0.895 0.216 ----- -0.554 0.592 -1.189 RESID 682 (E): -1.209 -0.311 ----- 0.950 -1.063 -0.176 RESID 683 (S): -4.113 0.001 ----- ----- 0.364 -0.346 RESID 684 (I): -3.551 0.123 ----- -1.466 0.753 0.144 RESID 685 (L): -2.926 0.201 ----- -2.560 1.841 -0.365 RESID 686 (A): 2.648 -0.325 ----- 1.748 -0.018 -0.853 RESID 687 (N): -4.369 0.403 ----- -2.995 -0.657 0.275 RESID 688 (R): -2.533 0.208 ----- -4.426 -2.075 -0.891 RESID 689 (S): -0.088 -0.210 ----- 0.945 -0.256 0.301 RESID 690 (D): 0.632 0.137 ----- -0.361 0.251 0.245 RESID 691 (G): -5.811 ----- ----- 0.347 ----- 0.978 RESID 692 (T): -0.206 1.024 ----- -1.780 -1.200 0.130 RESID 693 (F): 2.867 0.193 ----- -0.478 1.847 -0.201 RESID 694 (L): 1.966 -0.195 ----- -1.889 2.126 -0.160 RESID 695 (V): 2.294 0.213 ----- -0.098 -1.679 -0.330 RESID 696 (R): -0.890 0.304 ----- -2.849 0.682 1.509 RESID 697 (Q): 5.788 ----- ----- ----- ----- -0.873 RESID 700 (K): ----- 0.241 ----- ----- ----- ----- RESID 705 (F): ----- 0.606 ----- -0.716 3.646 ----- RESID 706 (A): -2.010 0.106 ----- -0.663 -0.352 0.811 RESID 707 (I): -0.037 0.320 ----- -0.421 1.236 1.257 RESID 708 (S): 0.171 0.473 ----- 0.459 1.003 -0.603 RESID 709 (I): -3.534 0.452 ----- -2.064 1.194 0.248 RESID 710 (K): 2.204 -0.001 ----- -1.273 0.166 -0.865 RESID 711 (Y): 0.648 -0.252 ----- 2.359 -1.233 -0.374 RESID 712 (N): 1.850 -0.436 ----- -0.117 -0.870 -0.044 RESID 713 (V): 3.306 -0.135 ----- -0.468 0.510 -0.816 RESID 714 (E): 1.266 -0.248 ----- 0.239 -0.822 -0.265 RESID 715 (V): 0.964 -0.651 ----- 1.286 -2.958 -0.228 RESID 716 (K): 0.590 -0.312 ----- -1.637 -0.352 -0.347 RESID 717 (H): -6.767 0.118 ----- -0.341 3.700 -0.468 RESID 718 (I): -1.284 0.150 ----- 1.216 2.752 1.529 RESID 719 (K): 2.835 ----- ----- ----- ----- 0.537 RESID 720 (I): ----- -0.155 ----- -0.101 -1.603 ----- RESID 721 (M): ----- -0.230 ----- 0.365 -1.862 ----- RESID 722 (T): 0.311 0.037 ----- -1.161 0.305 0.413 RESID 723 (A): -0.973 -0.183 ----- -0.412 0.966 -0.453 RESID 724 (E): -0.969 -0.493 ----- 1.452 -1.462 0.777 RESID 725 (G): -0.658 ----- ----- 0.146 ----- -0.057 RESID 726 (L): 1.598 -0.264 ----- -0.148 -0.620 0.227 RESID 727 (Y): 1.352 -0.589 ----- 0.730 -0.370 -0.752 RESID 728 (R): -1.001 0.206 ----- 0.262 0.700 -0.278 RESID 729 (I): -4.916 0.365 ----- 1.395 2.875 0.602 RESID 730 (T): 0.690 0.170 ----- -0.449 -0.418 0.543 RESID 731 (E): -5.391 -0.163 ----- -0.378 0.177 -0.235 RESID 732 (K): -1.668 -0.373 ----- 1.006 0.194 0.146 RESID 733 (K): -0.187 -0.431 ----- 0.437 -2.131 -1.398 RESID 734 (A): 5.905 0.190 ----- -2.336 2.768 -0.349 RESID 735 (F): -4.395 -0.060 ----- -0.309 -0.121 -0.152 RESID 736 (R): -1.635 0.184 ----- -1.400 -0.849 0.034 RESID 737 (G): 0.632 ----- ----- 1.448 ----- -0.151 RESID 738 (L): -1.517 -0.353 ----- -1.177 0.710 -0.222 RESID 739 (T): -0.353 -0.472 ----- -0.223 -0.516 -0.339 RESID 740 (E): 1.421 -0.407 ----- 1.601 0.318 0.170 RESID 741 (L): 1.504 -0.561 ----- 2.830 0.209 -0.619 RESID 742 (V): -0.310 -0.307 ----- 0.041 0.149 -0.878 RESID 743 (E): -1.525 -0.035 ----- 0.256 -0.142 0.429 RESID 744 (F): 0.141 -0.467 ----- 2.671 0.327 0.247 RESID 745 (Y): -0.346 0.708 ----- 3.862 0.290 -0.236 RESID 746 (Q): -0.158 0.361 ----- -0.844 1.887 0.187 RESID 747 (Q): 1.314 -0.046 ----- 0.059 0.564 -0.516 RESID 748 (N): -1.078 -0.050 ----- -0.258 2.822 0.013 RESID 749 (S): -8.707 -0.307 ----- -1.298 -0.586 -0.429 RESID 750 (L): -1.238 0.737 ----- -1.068 1.418 -0.879 RESID 751 (K): 3.654 0.174 ----- -0.701 0.893 0.175 RESID 752 (D): -3.482 -0.012 ----- -0.891 -0.308 -0.312 RESID 753 (C): -0.730 -0.268 ----- -2.756 -0.913 -0.808 RESID 754 (F): -1.065 0.306 ----- -3.450 1.643 -0.958 RESID 755 (K): -1.268 -0.121 ----- 0.648 0.840 -0.299 RESID 756 (S): -1.765 -0.049 ----- 0.587 -0.165 0.435 RESID 757 (L): 1.338 -0.000 ----- -2.901 0.366 0.268 RESID 758 (D): -8.440 -0.341 ----- -0.973 -2.381 -1.581 RESID 759 (T): -1.456 0.232 ----- -1.097 -1.478 -0.122 RESID 760 (T): 1.128 0.030 ----- 1.071 -0.376 -0.556 RESID 761 (L): -4.552 -0.209 ----- -0.733 -2.338 0.480 RESID 762 (Q): 3.749 0.140 ----- 2.049 2.193 -0.945 RESID 763 (F): 4.524 0.386 ----- -1.384 1.510 0.616 RESID 764 (P): ----- -0.785 ----- 0.828 0.374 ----- RESID 765 (F): -2.191 -0.068 ----- 0.160 0.152 -0.914 RESID 766 (K): 3.064 0.528 ----- 0.087 1.158 -0.837 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 91 Average Difference: 0.446 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 100 Average Difference: -0.020 +/- 0.355 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: 1.487 ppm Count: 94 Average Difference: 0.306 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 91 Average Difference: -0.320 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 91 Average Difference: 0.174 +/- 0.638 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.811 -0.185 RESID 662 (H): CA 56.778 56.778 57.288 -0.510 RESID 662 (H): CB 31.154 31.154 31.065 0.089 RESID 663 (M): HA 4.393 4.393 4.633 -0.240 RESID 663 (M): CA 55.716 55.716 55.864 -0.148 RESID 663 (M): CB 32.531 32.531 33.739 -1.208 RESID 664 (Q): N 121.461 121.461 120.668 0.793 RESID 664 (Q): HA 4.194 4.194 4.469 -0.275 RESID 664 (Q): CA 56.303 56.303 55.606 0.697 RESID 664 (Q): CB 29.487 29.487 29.081 0.406 RESID 664 (Q): H 8.347 8.347 8.350 -0.003 RESID 665 (D): N 121.497 121.497 121.624 -0.127 RESID 665 (D): HA 4.498 4.498 4.402 0.096 RESID 665 (D): CA 54.025 54.025 53.838 0.187 RESID 665 (D): CB 40.688 40.688 38.114 2.574 RESID 665 (D): H 8.265 8.265 8.263 0.002 RESID 666 (L): N 123.706 123.706 121.481 2.225 RESID 666 (L): HA 3.897 3.897 3.807 0.090 RESID 666 (L): CA 55.680 55.680 56.747 -1.067 RESID 666 (L): CB 40.822 40.822 40.924 -0.102 RESID 666 (L): H 8.092 8.092 8.483 -0.391 RESID 667 (S): N 111.906 111.906 113.816 -1.910 RESID 667 (S): HA 4.138 4.138 4.196 -0.058 RESID 667 (S): CB 63.099 63.099 62.799 0.300 RESID 667 (S): H 7.959 7.959 7.931 0.028 RESID 668 (V): N 114.510 114.510 113.791 0.719 RESID 668 (V): HA 3.809 3.809 3.745 0.064 RESID 668 (V): CA 62.152 62.152 63.383 -1.231 RESID 668 (V): CB 31.112 31.112 31.588 -0.476 RESID 668 (V): H 6.671 6.671 7.140 -0.469 RESID 669 (H): N 120.261 120.261 118.841 1.420 RESID 669 (H): HA 4.240 4.240 4.452 -0.212 RESID 669 (H): CA 55.665 55.665 54.697 0.968 RESID 669 (H): CB 29.748 29.748 29.723 0.025 RESID 669 (H): H 7.210 7.210 7.831 -0.621 RESID 670 (L): N 123.545 123.545 125.105 -1.560 RESID 670 (L): HA 3.874 3.874 4.065 -0.191 RESID 670 (L): CA 56.523 56.523 56.686 -0.163 RESID 670 (L): CB 41.324 41.324 42.101 -0.777 RESID 670 (L): H 9.109 9.109 8.784 0.325 RESID 671 (W): N 107.363 107.363 112.300 -4.937 RESID 671 (W): HA 4.707 4.707 4.705 0.002 RESID 671 (W): CA 53.017 53.017 54.908 -1.891 RESID 671 (W): CB 32.982 32.982 28.261 4.721 RESID 671 (W): H 6.363 6.363 6.913 -0.550 RESID 672 (Y): N 122.656 122.656 123.154 -0.498 RESID 672 (Y): HA 5.119 5.119 4.806 0.313 RESID 672 (Y): CA 59.397 59.397 59.217 0.180 RESID 672 (Y): CB 38.439 38.439 37.910 0.529 RESID 672 (Y): H 7.470 7.470 7.870 -0.400 RESID 673 (A): N 129.734 129.734 129.603 0.131 RESID 673 (A): HA 4.564 4.564 4.565 -0.001 RESID 673 (A): CA 51.387 51.387 51.307 0.080 RESID 673 (A): CB 22.093 22.093 19.732 2.361 RESID 673 (A): H 9.121 9.121 9.102 0.019 RESID 674 (G): N 103.472 103.472 108.958 -5.486 RESID 674 (G): CA 44.938 44.938 47.035 -2.097 RESID 674 (G): H 5.211 5.211 7.256 -2.045 RESID 675 (P): HA 5.039 5.039 4.332 0.707 RESID 675 (P): CA 62.400 62.400 63.474 -1.074 RESID 675 (P): CB 30.129 30.129 31.936 -1.807 RESID 676 (M): N 126.281 126.281 121.180 5.101 RESID 676 (M): HA 4.179 4.179 4.310 -0.131 RESID 676 (M): CA 56.351 56.351 55.377 0.974 RESID 676 (M): CB 35.743 35.743 33.825 1.918 RESID 676 (M): H 8.089 8.089 8.287 -0.198 RESID 677 (E): N 126.079 126.079 122.761 3.318 RESID 677 (E): HA 4.341 4.341 4.616 -0.275 RESID 677 (E): CA 55.731 55.731 55.158 0.573 RESID 677 (E): CB 30.559 30.559 31.884 -1.325 RESID 677 (E): H 8.747 8.747 8.628 0.119 RESID 678 (R): N 124.055 124.055 120.913 3.142 RESID 678 (R): HA 3.251 3.251 3.796 -0.545 RESID 678 (R): CA 60.814 60.814 59.809 1.005 RESID 678 (R): CB 29.983 29.983 29.537 0.446 RESID 678 (R): H 9.104 9.104 8.709 0.395 RESID 679 (A): N 118.664 118.664 119.520 -0.856 RESID 679 (A): HA 4.006 4.006 4.325 -0.319 RESID 679 (A): CA 55.179 55.179 55.001 0.178 RESID 679 (A): CB 18.103 18.103 18.099 0.004 RESID 679 (A): H 8.714 8.714 7.884 0.830 RESID 680 (G): N 106.394 106.394 106.353 0.041 RESID 680 (G): CA 46.816 46.816 46.451 0.365 RESID 680 (G): H 7.243 7.243 7.667 -0.424 RESID 681 (A): N 124.684 124.684 125.635 -0.951 RESID 681 (A): HA 3.963 3.963 3.767 0.196 RESID 681 (A): CA 54.544 54.544 55.172 -0.629 RESID 681 (A): CB 18.889 18.889 18.245 0.644 RESID 681 (A): H 7.596 7.596 8.636 -1.040 RESID 682 (E): N 115.855 115.855 117.397 -1.542 RESID 682 (E): HA 3.727 3.727 4.006 -0.279 RESID 682 (E): CA 60.292 60.292 59.627 0.665 RESID 682 (E): CB 28.244 28.244 29.167 -0.923 RESID 682 (E): H 8.235 8.235 8.430 -0.195 RESID 683 (S): N 112.970 112.970 116.679 -3.709 RESID 683 (S): HA 4.185 4.185 4.193 -0.008 RESID 683 (S): CB 62.858 62.858 62.448 0.410 RESID 683 (S): H 7.761 7.761 7.827 -0.066 RESID 684 (I): N 119.799 119.799 122.969 -3.170 RESID 684 (I): HA 3.937 3.937 3.920 0.017 RESID 684 (I): CA 63.728 63.728 64.824 -1.096 RESID 684 (I): CB 38.472 38.472 38.053 0.419 RESID 684 (I): H 7.537 7.537 7.331 0.206 RESID 685 (L): N 117.098 117.098 121.149 -4.051 RESID 685 (L): HA 4.145 4.145 3.950 0.195 RESID 685 (L): CA 55.314 55.314 58.491 -3.177 RESID 685 (L): CB 43.547 43.547 41.237 2.310 RESID 685 (L): H 7.456 7.456 8.371 -0.915 RESID 686 (A): N 121.254 121.254 121.437 -0.183 RESID 686 (A): HA 3.717 3.717 3.937 -0.220 RESID 686 (A): CA 56.446 56.446 55.754 0.692 RESID 686 (A): CB 18.792 18.792 18.070 0.722 RESID 686 (A): H 7.567 7.567 9.164 -1.597 RESID 687 (N): N 112.860 112.860 117.407 -4.547 RESID 687 (N): HA 4.972 4.972 4.550 0.422 RESID 687 (N): CA 52.045 52.045 54.860 -2.815 RESID 687 (N): CB 38.406 38.406 39.112 -0.706 RESID 687 (N): H 8.476 8.476 7.841 0.635 RESID 688 (R): N 117.676 117.676 119.550 -1.874 RESID 688 (R): HA 4.595 4.595 4.445 0.150 RESID 688 (R): CA 52.016 52.016 55.959 -3.943 RESID 688 (R): CB 29.096 29.096 31.420 -2.324 RESID 688 (R): H 7.283 7.283 8.171 -0.888 RESID 689 (S): N 114.481 114.481 113.655 0.826 RESID 689 (S): HA 4.345 4.345 4.445 -0.100 RESID 689 (S): CA 58.465 58.465 58.097 0.367 RESID 689 (S): CB 64.373 64.373 64.059 0.314 RESID 689 (S): H 8.444 8.444 8.573 -0.129 RESID 690 (D): N 125.581 125.581 122.365 3.216 RESID 690 (D): HA 4.453 4.453 4.376 0.077 RESID 690 (D): CA 56.303 56.303 56.940 -0.637 RESID 690 (D): CB 40.748 40.748 40.777 -0.029 RESID 690 (D): H 8.959 8.959 8.699 0.260 RESID 691 (G): N 108.240 108.240 114.068 -5.828 RESID 691 (G): CA 45.159 45.159 44.751 0.408 RESID 691 (G): H 9.595 9.595 9.065 0.530 RESID 692 (T): N 120.797 120.797 121.084 -0.287 RESID 692 (T): HA 5.816 5.816 4.898 0.918 RESID 692 (T): CA 63.419 63.419 65.837 -2.418 RESID 692 (T): CB 67.888 67.888 69.385 -1.497 RESID 692 (T): H 8.243 8.243 7.989 0.254 RESID 693 (F): N 124.100 124.100 122.318 1.782 RESID 693 (F): HA 6.022 6.022 5.882 0.140 RESID 693 (F): CA 55.149 55.149 55.524 -0.375 RESID 693 (F): CB 45.023 45.023 42.888 2.135 RESID 693 (F): H 8.981 8.981 9.247 -0.266 RESID 694 (L): N 115.868 115.868 113.773 2.095 RESID 694 (L): HA 5.092 5.092 5.403 -0.311 RESID 694 (L): CA 53.134 53.134 54.577 -1.442 RESID 694 (L): CB 47.132 47.132 45.588 1.544 RESID 694 (L): H 9.078 9.078 9.225 -0.147 RESID 695 (V): N 120.878 120.878 117.687 3.191 RESID 695 (V): HA 5.267 5.267 4.784 0.483 RESID 695 (V): CA 61.052 61.052 60.989 0.063 RESID 695 (V): CB 34.126 34.126 36.137 -2.011 RESID 695 (V): H 9.186 9.186 9.307 -0.121 RESID 696 (R): N 122.571 122.571 123.412 -0.841 RESID 696 (R): HA 5.309 5.309 4.793 0.516 RESID 696 (R): CA 51.608 51.608 54.484 -2.876 RESID 696 (R): CB 33.983 33.983 32.509 1.474 RESID 696 (R): H 9.578 9.578 8.266 1.312 RESID 697 (Q): N 124.563 124.563 118.880 5.683 RESID 697 (Q): H 7.978 7.978 7.928 0.050 RESID 700 (K): HA 4.565 4.565 4.474 0.091 RESID 705 (F): HA 5.578 5.578 5.251 0.327 RESID 705 (F): CA 56.172 56.172 54.442 1.730 RESID 705 (F): CB 44.939 44.939 40.210 4.729 RESID 706 (A): N 120.633 120.633 122.700 -2.067 RESID 706 (A): HA 5.298 5.298 5.184 0.114 RESID 706 (A): CA 51.199 51.199 51.848 -0.649 RESID 706 (A): CB 22.244 22.244 22.648 -0.404 RESID 706 (A): H 9.443 9.443 8.502 0.941 RESID 707 (I): N 120.657 120.657 120.116 0.541 RESID 707 (I): HA 5.046 5.046 4.823 0.223 RESID 707 (I): CA 60.110 60.110 60.129 -0.019 RESID 707 (I): CB 41.247 41.247 40.338 0.909 RESID 707 (I): H 9.539 9.539 8.356 1.183 RESID 708 (S): N 123.520 123.520 122.993 0.527 RESID 708 (S): HA 5.572 5.572 5.048 0.524 RESID 708 (S): CA 58.172 58.172 57.743 0.429 RESID 708 (S): CB 65.215 65.215 64.267 0.948 RESID 708 (S): H 8.974 8.974 9.368 -0.394 RESID 709 (I): N 122.341 122.341 125.664 -3.323 RESID 709 (I): HA 5.199 5.199 4.887 0.312 RESID 709 (I): CA 57.953 57.953 59.934 -1.981 RESID 709 (I): CB 42.742 42.742 41.805 0.937 RESID 709 (I): H 8.967 8.967 8.797 0.170 RESID 710 (K): N 129.170 129.170 126.856 2.314 RESID 710 (K): HA 4.652 4.652 4.782 -0.130 RESID 710 (K): CA 54.455 54.455 55.506 -1.051 RESID 710 (K): CB 33.131 33.131 32.859 0.272 RESID 710 (K): H 8.526 8.526 9.451 -0.925 RESID 711 (Y): N 129.258 129.258 128.674 0.584 RESID 711 (Y): HA 4.423 4.423 4.799 -0.376 RESID 711 (Y): CA 59.607 59.607 56.580 3.027 RESID 711 (Y): CB 40.762 40.762 41.279 -0.517 RESID 711 (Y): H 9.101 9.101 9.552 -0.451 RESID 712 (N): N 128.098 128.098 126.852 1.246 RESID 712 (N): HA 4.038 4.038 4.348 -0.310 RESID 712 (N): CA 54.240 54.240 54.126 0.114 RESID 712 (N): CB 36.737 36.737 37.683 -0.946 RESID 712 (N): H 8.922 8.922 10.352 -1.430 RESID 713 (V): N 114.027 114.027 110.316 3.711 RESID 713 (V): HA 3.607 3.607 3.718 -0.111 RESID 713 (V): CA 63.957 63.957 64.341 -0.384 RESID 713 (V): CB 31.371 31.371 30.384 0.987 RESID 713 (V): H 8.642 8.642 9.432 -0.790 RESID 714 (E): N 119.360 119.360 117.853 1.507 RESID 714 (E): HA 4.519 4.519 4.670 -0.151 RESID 714 (E): CA 54.795 54.795 54.422 0.373 RESID 714 (E): CB 33.523 33.523 33.786 -0.263 RESID 714 (E): H 7.630 7.630 7.500 0.130 RESID 715 (V): N 120.212 120.212 119.848 0.364 RESID 715 (V): HA 4.358 4.358 5.013 -0.655 RESID 715 (V): CA 61.662 61.662 59.846 1.816 RESID 715 (V): CB 31.963 31.963 32.933 -0.970 RESID 715 (V): H 8.328 8.328 8.508 -0.180 RESID 716 (K): N 125.947 125.947 126.339 -0.392 RESID 716 (K): HA 4.309 4.309 4.617 -0.308 RESID 716 (K): CA 52.971 52.971 54.558 -1.587 RESID 716 (K): CB 34.121 34.121 34.200 -0.079 RESID 716 (K): H 8.765 8.765 9.135 -0.370 RESID 717 (H): N 118.931 118.931 126.110 -7.179 RESID 717 (H): HA 5.655 5.655 5.608 0.047 RESID 717 (H): CA 54.412 54.412 54.948 -0.536 RESID 717 (H): CB 34.050 34.050 30.374 3.676 RESID 717 (H): H 8.353 8.353 8.774 -0.421 RESID 718 (I): N 125.077 125.077 126.423 -1.346 RESID 718 (I): HA 4.460 4.460 4.239 0.221 RESID 718 (I): CA 59.723 59.723 58.586 1.137 RESID 718 (I): CB 42.756 42.756 40.227 2.529 RESID 718 (I): H 9.803 9.803 8.676 1.127 RESID 719 (K): N 129.076 129.076 125.924 3.152 RESID 719 (K): H 9.011 9.011 8.512 0.499 RESID 720 (I): HA 4.437 4.437 4.393 0.044 RESID 720 (I): CA 60.639 60.639 61.053 -0.414 RESID 720 (I): CB 38.204 38.204 39.363 -1.159 RESID 721 (M): HA 4.645 4.645 4.973 -0.328 RESID 721 (M): CA 55.188 55.188 54.854 0.334 RESID 721 (M): CB 34.335 34.335 36.251 -1.916 RESID 722 (T): N 112.877 112.877 113.968 -1.091 RESID 722 (T): HA 5.052 5.052 4.766 0.286 RESID 722 (T): CA 59.653 59.653 60.530 -0.877 RESID 722 (T): CB 70.455 70.455 70.101 0.354 RESID 722 (T): H 8.551 8.551 8.173 0.378 RESID 723 (A): N 125.685 125.685 124.382 1.303 RESID 723 (A): HA 4.291 4.291 4.356 -0.065 RESID 723 (A): CA 52.937 52.937 53.218 -0.281 RESID 723 (A): CB 20.204 20.204 19.179 1.025 RESID 723 (A): H 7.653 7.653 8.496 -0.843 RESID 724 (E): N 119.015 119.015 122.934 -3.919 RESID 724 (E): HA 3.844 3.844 4.322 -0.478 RESID 724 (E): CA 56.983 56.983 55.061 1.922 RESID 724 (E): CB 27.491 27.491 27.429 0.062 RESID 724 (E): H 9.128 9.128 8.709 0.419 RESID 725 (G): N 105.451 105.451 106.076 -0.625 RESID 725 (G): CA 45.605 45.605 45.978 -0.373 RESID 725 (G): H 8.327 8.327 8.070 0.257 RESID 726 (L): N 119.657 119.657 118.788 0.869 RESID 726 (L): HA 4.896 4.896 5.048 -0.152 RESID 726 (L): CA 53.042 53.042 53.184 -0.142 RESID 726 (L): CB 44.321 44.321 44.584 -0.263 RESID 726 (L): H 7.327 7.327 7.238 0.089 RESID 727 (Y): N 120.023 120.023 118.151 1.872 RESID 727 (Y): HA 5.072 5.072 5.356 -0.284 RESID 727 (Y): CA 57.129 57.129 56.316 0.813 RESID 727 (Y): CB 40.985 40.985 41.306 -0.320 RESID 727 (Y): H 9.042 9.042 9.610 -0.568 RESID 728 (R): N 118.994 118.994 120.222 -1.228 RESID 728 (R): HA 5.158 5.158 4.927 0.231 RESID 728 (R): CA 55.679 55.679 55.308 0.371 RESID 728 (R): CB 33.960 33.960 33.293 0.667 RESID 728 (R): H 8.972 8.972 9.021 -0.049 RESID 729 (I): N 113.700 113.700 119.298 -5.598 RESID 729 (I): HA 4.863 4.863 4.237 0.626 RESID 729 (I): CA 61.842 61.842 60.773 1.069 RESID 729 (I): CB 39.840 39.840 36.556 3.284 RESID 729 (I): H 9.669 9.669 8.947 0.722 RESID 730 (T): N 113.976 113.976 112.173 1.803 RESID 730 (T): HA 4.645 4.645 4.397 0.248 RESID 730 (T): CA 59.136 59.136 60.354 -1.218 RESID 730 (T): CB 70.647 70.647 70.450 0.197 RESID 730 (T): H 8.034 8.034 7.322 0.712 RESID 731 (E): N 120.630 120.630 124.689 -4.059 RESID 731 (E): HA 3.945 3.945 4.254 -0.309 RESID 731 (E): CA 58.559 58.559 58.632 -0.073 RESID 731 (E): CB 29.531 29.531 28.397 1.134 RESID 731 (E): H 8.713 8.713 8.906 -0.193 RESID 732 (K): N 114.912 114.912 117.197 -2.285 RESID 732 (K): HA 4.026 4.026 4.368 -0.342 RESID 732 (K): CA 57.421 57.421 56.034 1.387 RESID 732 (K): CB 33.066 33.066 33.480 -0.414 RESID 732 (K): H 7.920 7.920 7.563 0.357 RESID 733 (K): N 118.992 118.992 119.667 -0.675 RESID 733 (K): HA 4.194 4.194 4.648 -0.454 RESID 733 (K): CA 55.184 55.184 54.296 0.888 RESID 733 (K): CB 34.592 34.592 36.575 -1.983 RESID 733 (K): H 6.907 6.907 7.693 -0.786 RESID 734 (A): N 127.126 127.126 120.675 6.451 RESID 734 (A): HA 4.963 4.963 4.563 0.400 RESID 734 (A): CA 50.034 50.034 52.562 -2.528 RESID 734 (A): CB 23.130 23.130 20.650 2.480 RESID 734 (A): H 8.011 8.011 8.405 -0.394 RESID 735 (F): N 116.985 116.985 120.350 -3.365 RESID 735 (F): HA 4.757 4.757 4.701 0.056 RESID 735 (F): CA 56.854 56.854 56.903 -0.049 RESID 735 (F): CB 43.677 43.677 43.374 0.303 RESID 735 (F): H 9.112 9.112 9.170 -0.058 RESID 736 (R): N 119.495 119.495 121.969 -2.474 RESID 736 (R): HA 4.501 4.501 4.312 0.189 RESID 736 (R): CA 56.994 56.994 57.685 -0.691 RESID 736 (R): CB 30.134 30.134 30.925 -0.791 RESID 736 (R): H 9.105 9.105 8.909 0.196 RESID 737 (G): N 104.035 104.035 104.483 -0.448 RESID 737 (G): CA 44.803 44.803 44.420 0.383 RESID 737 (G): H 7.145 7.145 7.606 -0.461 RESID 738 (L): N 120.978 120.978 121.856 -0.878 RESID 738 (L): HA 3.375 3.375 3.898 -0.523 RESID 738 (L): CA 57.113 57.113 58.131 -1.018 RESID 738 (L): CB 42.102 42.102 41.505 0.597 RESID 738 (L): H 7.856 7.856 8.258 -0.402 RESID 739 (T): N 112.335 112.335 112.523 -0.188 RESID 739 (T): HA 3.575 3.575 4.112 -0.537 RESID 739 (T): CA 66.466 66.466 66.527 -0.061 RESID 739 (T): CB 67.415 67.415 68.072 -0.657 RESID 739 (T): H 8.128 8.128 8.626 -0.498 RESID 740 (E): N 121.095 121.095 119.891 1.204 RESID 740 (E): HA 3.825 3.825 4.363 -0.538 RESID 740 (E): CA 60.108 60.108 57.840 2.268 RESID 740 (E): CB 29.568 29.568 28.955 0.613 RESID 740 (E): H 8.132 8.132 8.041 0.091 RESID 741 (L): N 121.776 121.776 120.948 0.828 RESID 741 (L): HA 2.008 2.008 3.152 -1.144 RESID 741 (L): CA 58.593 58.593 56.307 2.286 RESID 741 (L): CB 41.953 41.953 42.079 -0.126 RESID 741 (L): H 6.767 6.767 7.618 -0.851 RESID 742 (V): N 119.301 119.301 119.782 -0.481 RESID 742 (V): HA 2.721 2.721 3.179 -0.458 RESID 742 (V): CA 66.924 66.924 67.022 -0.098 RESID 742 (V): CB 31.237 31.237 31.121 0.116 RESID 742 (V): H 7.691 7.691 8.720 -1.029 RESID 743 (E): N 116.248 116.248 117.687 -1.439 RESID 743 (E): HA 4.054 4.054 3.953 0.101 RESID 743 (E): CA 59.061 59.061 58.682 0.379 RESID 743 (E): CB 29.409 29.409 29.365 0.044 RESID 743 (E): H 8.176 8.176 7.678 0.498 RESID 744 (F): N 119.391 119.391 119.785 -0.394 RESID 744 (F): HA 3.894 3.894 4.286 -0.392 RESID 744 (F): CA 62.586 62.586 60.138 2.448 RESID 744 (F): CB 39.875 39.875 39.260 0.615 RESID 744 (F): H 7.567 7.567 7.623 -0.057 RESID 745 (Y): N 117.678 117.678 117.863 -0.185 RESID 745 (Y): HA 4.979 4.979 3.980 0.999 RESID 745 (Y): CA 60.938 60.938 58.729 2.209 RESID 745 (Y): CB 36.848 36.848 37.315 -0.467 RESID 745 (Y): H 7.527 7.527 7.624 -0.097 RESID 746 (Q): N 118.450 118.450 118.084 0.366 RESID 746 (Q): HA 4.331 4.331 3.839 0.492 RESID 746 (Q): CA 58.212 58.212 58.675 -0.463 RESID 746 (Q): CB 30.218 30.218 28.328 1.890 RESID 746 (Q): H 7.884 7.884 7.489 0.395 RESID 747 (Q): N 114.603 114.603 112.616 1.987 RESID 747 (Q): HA 4.261 4.261 4.386 -0.125 RESID 747 (Q): CA 55.356 55.356 54.660 0.696 RESID 747 (Q): CB 30.837 30.837 29.677 1.160 RESID 747 (Q): H 6.870 6.870 7.620 -0.750 RESID 748 (N): N 119.068 119.068 118.495 0.573 RESID 748 (N): HA 4.452 4.452 4.705 -0.253 RESID 748 (N): CA 52.094 52.094 52.031 0.063 RESID 748 (N): CB 41.310 41.310 39.789 1.521 RESID 748 (N): H 7.448 7.448 7.179 0.269 RESID 749 (S): N 111.498 111.498 118.784 -7.286 RESID 749 (S): HA 3.732 3.732 4.232 -0.500 RESID 749 (S): CA 58.103 58.103 58.825 -0.722 RESID 749 (S): CB 62.795 62.795 63.516 -0.721 RESID 749 (S): H 8.194 8.194 8.717 -0.523 RESID 750 (L): N 126.044 126.044 127.564 -1.520 RESID 750 (L): HA 4.173 4.173 2.862 1.311 RESID 750 (L): CA 57.145 57.145 57.732 -0.587 RESID 750 (L): CB 42.533 42.533 40.687 1.846 RESID 750 (L): H 8.367 8.367 9.177 -0.810 RESID 751 (K): N 121.037 121.037 117.610 3.427 RESID 751 (K): HA 4.225 4.225 4.074 0.151 RESID 751 (K): CA 57.833 57.833 58.683 -0.850 RESID 751 (K): CB 32.158 32.158 31.309 0.849 RESID 751 (K): H 8.329 8.329 8.090 0.239 RESID 752 (D): N 116.351 116.351 119.438 -3.087 RESID 752 (D): HA 4.387 4.387 4.543 -0.156 RESID 752 (D): CA 55.980 55.980 56.758 -0.778 RESID 752 (D): CB 41.000 41.000 41.758 -0.758 RESID 752 (D): H 7.246 7.246 7.552 -0.306 RESID 753 (C): N 115.599 115.599 116.720 -1.121 RESID 753 (C): HA 4.258 4.258 4.698 -0.440 RESID 753 (C): CA 59.020 59.020 60.950 -1.930 RESID 753 (C): CB 29.603 29.603 30.649 -1.046 RESID 753 (C): H 7.923 7.923 8.449 -0.526 RESID 754 (F): N 118.650 118.650 118.871 -0.221 RESID 754 (F): HA 4.703 4.703 4.333 0.370 RESID 754 (F): CA 56.359 56.359 58.715 -2.356 RESID 754 (F): CB 40.918 40.918 39.274 1.644 RESID 754 (F): H 8.064 8.064 8.545 -0.481 RESID 755 (K): N 122.591 122.591 122.323 0.268 RESID 755 (K): HA 4.128 4.128 4.253 -0.125 RESID 755 (K): CA 58.951 58.951 58.558 0.393 RESID 755 (K): CB 32.380 32.380 31.781 0.599 RESID 755 (K): H 8.362 8.362 8.611 -0.249 RESID 756 (S): N 112.333 112.333 113.440 -1.107 RESID 756 (S): HA 4.287 4.287 4.290 -0.003 RESID 756 (S): CA 58.835 58.835 58.770 0.065 RESID 756 (S): CB 63.096 63.096 63.552 -0.456 RESID 756 (S): H 8.399 8.399 7.985 0.414 RESID 757 (L): N 125.918 125.918 125.664 0.254 RESID 757 (L): HA 3.909 3.909 4.018 -0.109 RESID 757 (L): CA 52.643 52.643 55.937 -3.293 RESID 757 (L): CB 41.585 41.585 41.381 0.204 RESID 757 (L): H 7.866 7.866 7.817 0.049 RESID 758 (D): N 119.829 119.829 127.108 -7.279 RESID 758 (D): HA 4.488 4.488 4.782 -0.294 RESID 758 (D): CA 51.833 51.833 53.099 -1.266 RESID 758 (D): CB 38.692 38.692 40.917 -2.225 RESID 758 (D): H 6.624 6.624 8.360 -1.736 RESID 759 (T): N 115.684 115.684 117.114 -1.430 RESID 759 (T): HA 4.620 4.620 4.341 0.279 RESID 759 (T): CA 59.935 59.935 61.082 -1.147 RESID 759 (T): CB 68.841 68.841 69.954 -1.113 RESID 759 (T): H 7.530 7.530 7.595 -0.065 RESID 760 (T): N 113.912 113.912 111.699 2.213 RESID 760 (T): HA 4.521 4.521 4.370 0.151 RESID 760 (T): CA 60.598 60.598 58.791 1.807 RESID 760 (T): CB 70.926 70.926 71.750 -0.824 RESID 760 (T): H 7.484 7.484 7.928 -0.444 RESID 761 (L): N 117.851 117.851 122.218 -4.367 RESID 761 (L): HA 3.487 3.487 3.463 0.024 RESID 761 (L): CA 53.645 53.645 54.338 -0.693 RESID 761 (L): CB 36.221 36.221 38.315 -2.094 RESID 761 (L): H 8.215 8.215 8.283 -0.068 RESID 762 (Q): N 125.685 125.685 121.608 4.077 RESID 762 (Q): HA 3.885 3.885 3.767 0.118 RESID 762 (Q): CA 59.688 59.688 58.008 1.680 RESID 762 (Q): CB 30.738 30.738 28.846 1.892 RESID 762 (Q): H 7.062 7.062 8.140 -1.078 RESID 763 (F): N 115.488 115.488 111.339 4.149 RESID 763 (F): HA 5.507 5.507 5.160 0.347 RESID 763 (F): CA 53.076 53.076 54.447 -1.371 RESID 763 (F): CB 40.964 40.964 39.229 1.735 RESID 763 (F): H 7.908 7.908 7.214 0.694 RESID 764 (P): HA 3.585 3.585 4.517 -0.932 RESID 764 (P): CA 62.683 62.683 61.854 0.829 RESID 764 (P): CB 32.426 32.426 32.217 0.209 RESID 765 (F): N 120.710 120.710 121.679 -0.969 RESID 765 (F): HA 4.102 4.102 4.359 -0.257 RESID 765 (F): CA 60.580 60.580 59.302 1.278 RESID 765 (F): CB 38.308 38.308 38.485 -0.177 RESID 765 (F): H 8.268 8.268 9.187 -0.919 RESID 766 (K): N 119.510 119.510 117.523 1.987 RESID 766 (K): HA 3.914 3.914 3.299 0.615 RESID 766 (K): CA 56.842 56.842 56.939 -0.097 RESID 766 (K): CB 32.776 32.776 31.904 0.872 RESID 766 (K): H 6.766 6.766 7.383 -0.617 N HA C CA CB H RESID 663 (M): ----- -0.240 ----- -0.148 -1.208 ----- RESID 664 (Q): 0.793 -0.275 ----- 0.697 0.406 -0.003 RESID 665 (D): -0.127 0.096 ----- 0.187 2.574 0.002 RESID 666 (L): 2.225 0.090 ----- -1.067 -0.102 -0.391 RESID 667 (S): -1.910 -0.058 ----- ----- 0.300 0.028 RESID 668 (V): 0.719 0.064 ----- -1.231 -0.476 -0.469 RESID 669 (H): 1.420 -0.212 ----- 0.968 0.025 -0.621 RESID 670 (L): -1.560 -0.191 ----- -0.163 -0.777 0.325 RESID 671 (W): -4.937 0.002 ----- -1.891 4.721 -0.550 RESID 672 (Y): -0.498 0.313 ----- 0.180 0.529 -0.400 RESID 673 (A): 0.131 -0.001 ----- 0.080 2.361 0.019 RESID 674 (G): -5.486 ----- ----- -2.097 ----- -2.045 RESID 675 (P): ----- 0.707 ----- -1.074 -1.807 ----- RESID 676 (M): 5.101 -0.131 ----- 0.974 1.918 -0.198 RESID 677 (E): 3.318 -0.275 ----- 0.573 -1.325 0.119 RESID 678 (R): 3.142 -0.545 ----- 1.005 0.446 0.395 RESID 679 (A): -0.856 -0.319 ----- 0.178 0.004 0.830 RESID 680 (G): 0.041 ----- ----- 0.365 ----- -0.424 RESID 681 (A): -0.951 0.196 ----- -0.629 0.644 -1.040 RESID 682 (E): -1.542 -0.279 ----- 0.665 -0.923 -0.195 RESID 683 (S): -3.709 -0.008 ----- ----- 0.410 -0.066 RESID 684 (I): -3.170 0.017 ----- -1.096 0.419 0.206 RESID 685 (L): -4.051 0.195 ----- -3.177 2.310 -0.915 RESID 686 (A): -0.183 -0.220 ----- 0.692 0.722 -1.597 RESID 687 (N): -4.547 0.422 ----- -2.815 -0.706 0.635 RESID 688 (R): -1.874 0.150 ----- -3.943 -2.324 -0.888 RESID 689 (S): 0.826 -0.100 ----- 0.367 0.314 -0.129 RESID 690 (D): 3.216 0.077 ----- -0.637 -0.029 0.260 RESID 691 (G): -5.828 ----- ----- 0.408 ----- 0.530 RESID 692 (T): -0.287 0.918 ----- -2.418 -1.497 0.254 RESID 693 (F): 1.782 0.140 ----- -0.375 2.135 -0.266 RESID 694 (L): 2.095 -0.311 ----- -1.442 1.544 -0.147 RESID 695 (V): 3.191 0.483 ----- 0.063 -2.011 -0.121 RESID 696 (R): -0.841 0.516 ----- -2.876 1.474 1.312 RESID 697 (Q): 5.683 ----- ----- ----- ----- 0.050 RESID 700 (K): ----- 0.091 ----- ----- ----- ----- RESID 705 (F): ----- 0.327 ----- 1.730 4.729 ----- RESID 706 (A): -2.067 0.114 ----- -0.649 -0.404 0.941 RESID 707 (I): 0.541 0.223 ----- -0.019 0.909 1.183 RESID 708 (S): 0.527 0.524 ----- 0.429 0.948 -0.394 RESID 709 (I): -3.323 0.312 ----- -1.981 0.937 0.170 RESID 710 (K): 2.314 -0.130 ----- -1.051 0.272 -0.925 RESID 711 (Y): 0.584 -0.376 ----- 3.027 -0.517 -0.451 RESID 712 (N): 1.246 -0.310 ----- 0.114 -0.946 -1.430 RESID 713 (V): 3.711 -0.111 ----- -0.384 0.987 -0.790 RESID 714 (E): 1.507 -0.151 ----- 0.373 -0.263 0.130 RESID 715 (V): 0.364 -0.655 ----- 1.816 -0.970 -0.180 RESID 716 (K): -0.392 -0.308 ----- -1.587 -0.079 -0.370 RESID 717 (H): -7.179 0.047 ----- -0.536 3.676 -0.421 RESID 718 (I): -1.346 0.221 ----- 1.137 2.529 1.127 RESID 719 (K): 3.152 ----- ----- ----- ----- 0.499 RESID 720 (I): ----- 0.044 ----- -0.414 -1.159 ----- RESID 721 (M): ----- -0.328 ----- 0.334 -1.916 ----- RESID 722 (T): -1.091 0.286 ----- -0.877 0.354 0.378 RESID 723 (A): 1.303 -0.065 ----- -0.281 1.025 -0.843 RESID 724 (E): -3.919 -0.478 ----- 1.922 0.062 0.419 RESID 725 (G): -0.625 ----- ----- -0.373 ----- 0.257 RESID 726 (L): 0.869 -0.152 ----- -0.142 -0.263 0.089 RESID 727 (Y): 1.872 -0.284 ----- 0.813 -0.320 -0.568 RESID 728 (R): -1.228 0.231 ----- 0.371 0.667 -0.049 RESID 729 (I): -5.598 0.626 ----- 1.069 3.284 0.722 RESID 730 (T): 1.803 0.248 ----- -1.218 0.197 0.712 RESID 731 (E): -4.059 -0.309 ----- -0.073 1.134 -0.193 RESID 732 (K): -2.285 -0.342 ----- 1.387 -0.414 0.357 RESID 733 (K): -0.675 -0.454 ----- 0.888 -1.983 -0.786 RESID 734 (A): 6.451 0.400 ----- -2.528 2.480 -0.394 RESID 735 (F): -3.365 0.056 ----- -0.049 0.303 -0.058 RESID 736 (R): -2.474 0.189 ----- -0.691 -0.791 0.196 RESID 737 (G): -0.448 ----- ----- 0.383 ----- -0.461 RESID 738 (L): -0.878 -0.523 ----- -1.018 0.597 -0.402 RESID 739 (T): -0.188 -0.537 ----- -0.061 -0.657 -0.498 RESID 740 (E): 1.204 -0.538 ----- 2.268 0.613 0.091 RESID 741 (L): 0.828 -1.144 ----- 2.286 -0.126 -0.851 RESID 742 (V): -0.481 -0.458 ----- -0.098 0.116 -1.029 RESID 743 (E): -1.439 0.101 ----- 0.379 0.044 0.498 RESID 744 (F): -0.394 -0.392 ----- 2.448 0.615 -0.057 RESID 745 (Y): -0.185 0.999 ----- 2.209 -0.467 -0.097 RESID 746 (Q): 0.366 0.492 ----- -0.463 1.890 0.395 RESID 747 (Q): 1.987 -0.125 ----- 0.696 1.160 -0.750 RESID 748 (N): 0.573 -0.253 ----- 0.063 1.521 0.269 RESID 749 (S): -7.286 -0.500 ----- -0.722 -0.721 -0.523 RESID 750 (L): -1.520 1.311 ----- -0.587 1.846 -0.810 RESID 751 (K): 3.427 0.151 ----- -0.850 0.849 0.239 RESID 752 (D): -3.087 -0.156 ----- -0.778 -0.758 -0.306 RESID 753 (C): -1.121 -0.440 ----- -1.930 -1.046 -0.526 RESID 754 (F): -0.221 0.370 ----- -2.356 1.644 -0.481 RESID 755 (K): 0.268 -0.125 ----- 0.393 0.599 -0.249 RESID 756 (S): -1.107 -0.003 ----- 0.065 -0.456 0.414 RESID 757 (L): 0.254 -0.109 ----- -3.293 0.204 0.049 RESID 758 (D): -7.279 -0.294 ----- -1.266 -2.225 -1.736 RESID 759 (T): -1.430 0.279 ----- -1.147 -1.113 -0.065 RESID 760 (T): 2.213 0.151 ----- 1.807 -0.824 -0.444 RESID 761 (L): -4.367 0.024 ----- -0.693 -2.094 -0.068 RESID 762 (Q): 4.077 0.118 ----- 1.680 1.892 -1.078 RESID 763 (F): 4.149 0.347 ----- -1.371 1.735 0.694 RESID 764 (P): ----- -0.932 ----- 0.829 0.209 ----- RESID 765 (F): -0.969 -0.257 ----- 1.278 -0.177 -0.919 RESID 766 (K): 1.987 0.615 ----- -0.097 0.872 -0.617 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 91 Average Difference: 0.364 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 100 Average Difference: -0.019 +/- 0.410 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: 1.353 ppm Count: 94 Average Difference: 0.187 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 91 Average Difference: -0.334 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 91 Average Difference: 0.170 +/- 0.622 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.554 0.072 RESID 662 (H): CA 56.778 56.778 58.179 -1.401 RESID 662 (H): CB 31.154 31.154 30.643 0.511 RESID 663 (M): HA 4.393 4.393 4.387 0.006 RESID 663 (M): CA 55.716 55.716 56.540 -0.824 RESID 663 (M): CB 32.531 32.531 33.308 -0.777 RESID 664 (Q): N 121.461 121.461 122.905 -1.444 RESID 664 (Q): HA 4.194 4.194 4.566 -0.372 RESID 664 (Q): CA 56.303 56.303 54.986 1.317 RESID 664 (Q): CB 29.487 29.487 27.772 1.715 RESID 664 (Q): H 8.347 8.347 8.501 -0.154 RESID 665 (D): N 121.497 121.497 123.414 -1.917 RESID 665 (D): HA 4.498 4.498 4.573 -0.075 RESID 665 (D): CA 54.025 54.025 54.295 -0.270 RESID 665 (D): CB 40.688 40.688 39.399 1.289 RESID 665 (D): H 8.265 8.265 7.927 0.338 RESID 666 (L): N 123.706 123.706 123.217 0.489 RESID 666 (L): HA 3.897 3.897 3.656 0.241 RESID 666 (L): CA 55.680 55.680 56.739 -1.059 RESID 666 (L): CB 40.822 40.822 40.587 0.235 RESID 666 (L): H 8.092 8.092 7.844 0.248 RESID 667 (S): N 111.906 111.906 113.433 -1.527 RESID 667 (S): HA 4.138 4.138 4.375 -0.237 RESID 667 (S): CB 63.099 63.099 62.142 0.958 RESID 667 (S): H 7.959 7.959 8.160 -0.201 RESID 668 (V): N 114.510 114.510 115.382 -0.872 RESID 668 (V): HA 3.809 3.809 3.780 0.029 RESID 668 (V): CA 62.152 62.152 63.397 -1.245 RESID 668 (V): CB 31.112 31.112 31.584 -0.472 RESID 668 (V): H 6.671 6.671 7.252 -0.581 RESID 669 (H): N 120.261 120.261 119.634 0.627 RESID 669 (H): HA 4.240 4.240 4.319 -0.079 RESID 669 (H): CA 55.665 55.665 54.954 0.711 RESID 669 (H): CB 29.748 29.748 28.557 1.191 RESID 669 (H): H 7.210 7.210 7.874 -0.664 RESID 670 (L): N 123.545 123.545 126.066 -2.521 RESID 670 (L): HA 3.874 3.874 3.960 -0.086 RESID 670 (L): CA 56.523 56.523 57.470 -0.947 RESID 670 (L): CB 41.324 41.324 42.039 -0.715 RESID 670 (L): H 9.109 9.109 8.743 0.366 RESID 671 (W): N 107.363 107.363 111.806 -4.443 RESID 671 (W): HA 4.707 4.707 4.685 0.022 RESID 671 (W): CA 53.017 53.017 55.090 -2.073 RESID 671 (W): CB 32.982 32.982 28.284 4.699 RESID 671 (W): H 6.363 6.363 6.829 -0.466 RESID 672 (Y): N 122.656 122.656 122.698 -0.042 RESID 672 (Y): HA 5.119 5.119 5.081 0.038 RESID 672 (Y): CA 59.397 59.397 58.004 1.393 RESID 672 (Y): CB 38.439 38.439 38.735 -0.296 RESID 672 (Y): H 7.470 7.470 8.374 -0.904 RESID 673 (A): N 129.734 129.734 131.448 -1.714 RESID 673 (A): HA 4.564 4.564 4.575 -0.011 RESID 673 (A): CA 51.387 51.387 52.642 -1.256 RESID 673 (A): CB 22.093 22.093 19.236 2.857 RESID 673 (A): H 9.121 9.121 8.949 0.172 RESID 674 (G): N 103.472 103.472 108.364 -4.892 RESID 674 (G): CA 44.938 44.938 45.534 -0.596 RESID 674 (G): H 5.211 5.211 7.454 -2.243 RESID 675 (P): HA 5.039 5.039 4.621 0.418 RESID 675 (P): CA 62.400 62.400 63.013 -0.613 RESID 675 (P): CB 30.129 30.129 30.260 -0.131 RESID 676 (M): N 126.281 126.281 120.713 5.568 RESID 676 (M): HA 4.179 4.179 4.671 -0.492 RESID 676 (M): CA 56.351 56.351 54.495 1.856 RESID 676 (M): CB 35.743 35.743 35.812 -0.069 RESID 676 (M): H 8.089 8.089 8.263 -0.174 RESID 677 (E): N 126.079 126.079 121.224 4.855 RESID 677 (E): HA 4.341 4.341 4.523 -0.182 RESID 677 (E): CA 55.731 55.731 53.844 1.887 RESID 677 (E): CB 30.559 30.559 32.515 -1.956 RESID 677 (E): H 8.747 8.747 8.413 0.334 RESID 678 (R): N 124.055 124.055 123.633 0.422 RESID 678 (R): HA 3.251 3.251 3.927 -0.676 RESID 678 (R): CA 60.814 60.814 59.414 1.400 RESID 678 (R): CB 29.983 29.983 29.202 0.781 RESID 678 (R): H 9.104 9.104 8.995 0.109 RESID 679 (A): N 118.664 118.664 120.429 -1.765 RESID 679 (A): HA 4.006 4.006 4.128 -0.122 RESID 679 (A): CA 55.179 55.179 54.864 0.315 RESID 679 (A): CB 18.103 18.103 17.737 0.366 RESID 679 (A): H 8.714 8.714 8.489 0.225 RESID 680 (G): N 106.394 106.394 106.472 -0.078 RESID 680 (G): CA 46.816 46.816 45.948 0.868 RESID 680 (G): H 7.243 7.243 8.138 -0.895 RESID 681 (A): N 124.684 124.684 126.521 -1.837 RESID 681 (A): HA 3.963 3.963 3.882 0.081 RESID 681 (A): CA 54.544 54.544 54.896 -0.352 RESID 681 (A): CB 18.889 18.889 18.420 0.469 RESID 681 (A): H 7.596 7.596 8.667 -1.071 RESID 682 (E): N 115.855 115.855 116.935 -1.080 RESID 682 (E): HA 3.727 3.727 4.027 -0.300 RESID 682 (E): CA 60.292 60.292 59.485 0.807 RESID 682 (E): CB 28.244 28.244 29.339 -1.095 RESID 682 (E): H 8.235 8.235 8.995 -0.760 RESID 683 (S): N 112.970 112.970 117.175 -4.205 RESID 683 (S): HA 4.185 4.185 4.239 -0.054 RESID 683 (S): CB 62.858 62.858 62.559 0.299 RESID 683 (S): H 7.761 7.761 7.614 0.147 RESID 684 (I): N 119.799 119.799 123.419 -3.620 RESID 684 (I): HA 3.937 3.937 3.773 0.164 RESID 684 (I): CA 63.728 63.728 65.028 -1.300 RESID 684 (I): CB 38.472 38.472 37.791 0.681 RESID 684 (I): H 7.537 7.537 7.686 -0.149 RESID 685 (L): N 117.098 117.098 119.904 -2.806 RESID 685 (L): HA 4.145 4.145 3.972 0.173 RESID 685 (L): CA 55.314 55.314 57.817 -2.503 RESID 685 (L): CB 43.547 43.547 41.709 1.838 RESID 685 (L): H 7.456 7.456 8.168 -0.712 RESID 686 (A): N 121.254 121.254 118.787 2.467 RESID 686 (A): HA 3.717 3.717 4.060 -0.343 RESID 686 (A): CA 56.446 56.446 54.605 1.841 RESID 686 (A): CB 18.792 18.792 18.837 -0.045 RESID 686 (A): H 7.567 7.567 8.449 -0.882 RESID 687 (N): N 112.860 112.860 115.597 -2.737 RESID 687 (N): HA 4.972 4.972 4.609 0.363 RESID 687 (N): CA 52.045 52.045 54.937 -2.892 RESID 687 (N): CB 38.406 38.406 38.957 -0.551 RESID 687 (N): H 8.476 8.476 8.111 0.365 RESID 688 (R): N 117.676 117.676 118.988 -1.312 RESID 688 (R): HA 4.595 4.595 4.446 0.149 RESID 688 (R): CA 52.016 52.016 56.493 -4.477 RESID 688 (R): CB 29.096 29.096 31.627 -2.531 RESID 688 (R): H 7.283 7.283 7.992 -0.709 RESID 689 (S): N 114.481 114.481 113.578 0.903 RESID 689 (S): HA 4.345 4.345 4.609 -0.264 RESID 689 (S): CA 58.465 58.465 56.766 1.699 RESID 689 (S): CB 64.373 64.373 64.878 -0.505 RESID 689 (S): H 8.444 8.444 8.107 0.337 RESID 690 (D): N 125.581 125.581 124.101 1.480 RESID 690 (D): HA 4.453 4.453 4.342 0.111 RESID 690 (D): CA 56.303 56.303 56.407 -0.104 RESID 690 (D): CB 40.748 40.748 40.803 -0.055 RESID 690 (D): H 8.959 8.959 8.715 0.244 RESID 691 (G): N 108.240 108.240 114.151 -5.911 RESID 691 (G): CA 45.159 45.159 44.789 0.370 RESID 691 (G): H 9.595 9.595 8.930 0.665 RESID 692 (T): N 120.797 120.797 121.197 -0.400 RESID 692 (T): HA 5.816 5.816 4.860 0.956 RESID 692 (T): CA 63.419 63.419 65.994 -2.575 RESID 692 (T): CB 67.888 67.888 69.326 -1.438 RESID 692 (T): H 8.243 8.243 8.031 0.212 RESID 693 (F): N 124.100 124.100 121.317 2.783 RESID 693 (F): HA 6.022 6.022 5.879 0.143 RESID 693 (F): CA 55.149 55.149 55.635 -0.486 RESID 693 (F): CB 45.023 45.023 43.215 1.808 RESID 693 (F): H 8.981 8.981 9.085 -0.104 RESID 694 (L): N 115.868 115.868 114.006 1.862 RESID 694 (L): HA 5.092 5.092 5.349 -0.257 RESID 694 (L): CA 53.134 53.134 54.979 -1.845 RESID 694 (L): CB 47.132 47.132 44.767 2.365 RESID 694 (L): H 9.078 9.078 9.296 -0.218 RESID 695 (V): N 120.878 120.878 117.537 3.341 RESID 695 (V): HA 5.267 5.267 5.119 0.148 RESID 695 (V): CA 61.052 61.052 60.697 0.355 RESID 695 (V): CB 34.126 34.126 35.848 -1.722 RESID 695 (V): H 9.186 9.186 9.242 -0.056 RESID 696 (R): N 122.571 122.571 121.848 0.723 RESID 696 (R): HA 5.309 5.309 4.542 0.767 RESID 696 (R): CA 51.608 51.608 53.772 -2.164 RESID 696 (R): CB 33.983 33.983 32.942 1.041 RESID 696 (R): H 9.578 9.578 8.081 1.497 RESID 697 (Q): N 124.563 124.563 120.127 4.436 RESID 697 (Q): H 7.978 7.978 8.910 -0.932 RESID 700 (K): HA 4.565 4.565 4.370 0.195 RESID 705 (F): HA 5.578 5.578 5.354 0.224 RESID 705 (F): CA 56.172 56.172 56.097 0.075 RESID 705 (F): CB 44.939 44.939 41.730 3.209 RESID 706 (A): N 120.633 120.633 125.445 -4.812 RESID 706 (A): HA 5.298 5.298 5.283 0.015 RESID 706 (A): CA 51.199 51.199 51.511 -0.312 RESID 706 (A): CB 22.244 22.244 22.802 -0.558 RESID 706 (A): H 9.443 9.443 8.648 0.795 RESID 707 (I): N 120.657 120.657 121.448 -0.791 RESID 707 (I): HA 5.046 5.046 4.743 0.303 RESID 707 (I): CA 60.110 60.110 60.621 -0.511 RESID 707 (I): CB 41.247 41.247 40.202 1.046 RESID 707 (I): H 9.539 9.539 8.522 1.017 RESID 708 (S): N 123.520 123.520 120.983 2.537 RESID 708 (S): HA 5.572 5.572 5.315 0.257 RESID 708 (S): CA 58.172 58.172 56.305 1.867 RESID 708 (S): CB 65.215 65.215 64.564 0.651 RESID 708 (S): H 8.974 8.974 9.488 -0.514 RESID 709 (I): N 122.341 122.341 127.201 -4.860 RESID 709 (I): HA 5.199 5.199 4.862 0.337 RESID 709 (I): CA 57.953 57.953 59.823 -1.870 RESID 709 (I): CB 42.742 42.742 41.787 0.955 RESID 709 (I): H 8.967 8.967 8.819 0.148 RESID 710 (K): N 129.170 129.170 126.526 2.644 RESID 710 (K): HA 4.652 4.652 4.780 -0.128 RESID 710 (K): CA 54.455 54.455 55.429 -0.974 RESID 710 (K): CB 33.131 33.131 33.145 -0.014 RESID 710 (K): H 8.526 8.526 9.418 -0.892 RESID 711 (Y): N 129.258 129.258 128.150 1.108 RESID 711 (Y): HA 4.423 4.423 4.761 -0.338 RESID 711 (Y): CA 59.607 59.607 56.633 2.974 RESID 711 (Y): CB 40.762 40.762 41.778 -1.016 RESID 711 (Y): H 9.101 9.101 9.476 -0.375 RESID 712 (N): N 128.098 128.098 126.375 1.723 RESID 712 (N): HA 4.038 4.038 4.471 -0.433 RESID 712 (N): CA 54.240 54.240 54.116 0.124 RESID 712 (N): CB 36.737 36.737 37.714 -0.977 RESID 712 (N): H 8.922 8.922 10.399 -1.477 RESID 713 (V): N 114.027 114.027 109.985 4.042 RESID 713 (V): HA 3.607 3.607 3.772 -0.165 RESID 713 (V): CA 63.957 63.957 64.293 -0.336 RESID 713 (V): CB 31.371 31.371 30.620 0.751 RESID 713 (V): H 8.642 8.642 8.166 0.476 RESID 714 (E): N 119.360 119.360 117.831 1.529 RESID 714 (E): HA 4.519 4.519 4.742 -0.223 RESID 714 (E): CA 54.795 54.795 54.572 0.223 RESID 714 (E): CB 33.523 33.523 33.956 -0.433 RESID 714 (E): H 7.630 7.630 7.558 0.072 RESID 715 (V): N 120.212 120.212 119.443 0.769 RESID 715 (V): HA 4.358 4.358 4.959 -0.601 RESID 715 (V): CA 61.662 61.662 61.120 0.542 RESID 715 (V): CB 31.963 31.963 34.867 -2.904 RESID 715 (V): H 8.328 8.328 8.655 -0.327 RESID 716 (K): N 125.947 125.947 125.848 0.099 RESID 716 (K): HA 4.309 4.309 4.751 -0.442 RESID 716 (K): CA 52.971 52.971 54.918 -1.947 RESID 716 (K): CB 34.121 34.121 34.105 0.015 RESID 716 (K): H 8.765 8.765 9.209 -0.444 RESID 717 (H): N 118.931 118.931 126.324 -7.393 RESID 717 (H): HA 5.655 5.655 5.366 0.289 RESID 717 (H): CA 54.412 54.412 55.035 -0.624 RESID 717 (H): CB 34.050 34.050 30.235 3.815 RESID 717 (H): H 8.353 8.353 8.914 -0.561 RESID 718 (I): N 125.077 125.077 127.384 -2.307 RESID 718 (I): HA 4.460 4.460 4.301 0.159 RESID 718 (I): CA 59.723 59.723 58.345 1.378 RESID 718 (I): CB 42.756 42.756 39.622 3.134 RESID 718 (I): H 9.803 9.803 8.842 0.961 RESID 719 (K): N 129.076 129.076 126.265 2.811 RESID 719 (K): H 9.011 9.011 8.526 0.485 RESID 720 (I): HA 4.437 4.437 4.624 -0.187 RESID 720 (I): CA 60.639 60.639 60.707 -0.068 RESID 720 (I): CB 38.204 38.204 39.789 -1.585 RESID 721 (M): HA 4.645 4.645 4.894 -0.249 RESID 721 (M): CA 55.188 55.188 54.567 0.621 RESID 721 (M): CB 34.335 34.335 36.147 -1.812 RESID 722 (T): N 112.877 112.877 111.525 1.352 RESID 722 (T): HA 5.052 5.052 4.859 0.193 RESID 722 (T): CA 59.653 59.653 59.833 -0.180 RESID 722 (T): CB 70.455 70.455 69.852 0.603 RESID 722 (T): H 8.551 8.551 8.175 0.376 RESID 723 (A): N 125.685 125.685 122.842 2.843 RESID 723 (A): HA 4.291 4.291 4.480 -0.189 RESID 723 (A): CA 52.937 52.937 53.157 -0.220 RESID 723 (A): CB 20.204 20.204 19.214 0.990 RESID 723 (A): H 7.653 7.653 8.145 -0.492 RESID 724 (E): N 119.015 119.015 122.884 -3.869 RESID 724 (E): HA 3.844 3.844 4.212 -0.368 RESID 724 (E): CA 56.983 56.983 55.178 1.805 RESID 724 (E): CB 27.491 27.491 26.956 0.535 RESID 724 (E): H 9.128 9.128 8.597 0.531 RESID 725 (G): N 105.451 105.451 107.082 -1.631 RESID 725 (G): CA 45.605 45.605 45.977 -0.372 RESID 725 (G): H 8.327 8.327 8.927 -0.600 RESID 726 (L): N 119.657 119.657 119.180 0.477 RESID 726 (L): HA 4.896 4.896 5.254 -0.358 RESID 726 (L): CA 53.042 53.042 53.278 -0.236 RESID 726 (L): CB 44.321 44.321 45.128 -0.807 RESID 726 (L): H 7.327 7.327 7.248 0.079 RESID 727 (Y): N 120.023 120.023 118.589 1.434 RESID 727 (Y): HA 5.072 5.072 5.628 -0.556 RESID 727 (Y): CA 57.129 57.129 56.402 0.727 RESID 727 (Y): CB 40.985 40.985 41.769 -0.784 RESID 727 (Y): H 9.042 9.042 9.738 -0.696 RESID 728 (R): N 118.994 118.994 120.275 -1.281 RESID 728 (R): HA 5.158 5.158 4.944 0.214 RESID 728 (R): CA 55.679 55.679 55.231 0.448 RESID 728 (R): CB 33.960 33.960 33.192 0.768 RESID 728 (R): H 8.972 8.972 9.176 -0.204 RESID 729 (I): N 113.700 113.700 118.996 -5.296 RESID 729 (I): HA 4.863 4.863 4.398 0.465 RESID 729 (I): CA 61.842 61.842 61.537 0.305 RESID 729 (I): CB 39.840 39.840 37.645 2.196 RESID 729 (I): H 9.669 9.669 9.036 0.633 RESID 730 (T): N 113.976 113.976 114.423 -0.447 RESID 730 (T): HA 4.645 4.645 4.554 0.091 RESID 730 (T): CA 59.136 59.136 59.794 -0.658 RESID 730 (T): CB 70.647 70.647 70.952 -0.305 RESID 730 (T): H 8.034 8.034 7.692 0.342 RESID 731 (E): N 120.630 120.630 126.186 -5.556 RESID 731 (E): HA 3.945 3.945 4.100 -0.155 RESID 731 (E): CA 58.559 58.559 58.935 -0.376 RESID 731 (E): CB 29.531 29.531 28.625 0.906 RESID 731 (E): H 8.713 8.713 8.909 -0.196 RESID 732 (K): N 114.912 114.912 115.198 -0.286 RESID 732 (K): HA 4.026 4.026 4.413 -0.387 RESID 732 (K): CA 57.421 57.421 56.250 1.171 RESID 732 (K): CB 33.066 33.066 32.658 0.408 RESID 732 (K): H 7.920 7.920 8.020 -0.100 RESID 733 (K): N 118.992 118.992 119.731 -0.739 RESID 733 (K): HA 4.194 4.194 4.576 -0.382 RESID 733 (K): CA 55.184 55.184 54.789 0.395 RESID 733 (K): CB 34.592 34.592 36.263 -1.671 RESID 733 (K): H 6.907 6.907 8.153 -1.246 RESID 734 (A): N 127.126 127.126 120.266 6.860 RESID 734 (A): HA 4.963 4.963 4.616 0.347 RESID 734 (A): CA 50.034 50.034 52.395 -2.361 RESID 734 (A): CB 23.130 23.130 20.654 2.476 RESID 734 (A): H 8.011 8.011 8.352 -0.341 RESID 735 (F): N 116.985 116.985 120.639 -3.654 RESID 735 (F): HA 4.757 4.757 4.750 0.007 RESID 735 (F): CA 56.854 56.854 56.807 0.047 RESID 735 (F): CB 43.677 43.677 43.258 0.419 RESID 735 (F): H 9.112 9.112 9.281 -0.169 RESID 736 (R): N 119.495 119.495 122.078 -2.583 RESID 736 (R): HA 4.501 4.501 4.248 0.253 RESID 736 (R): CA 56.994 56.994 58.041 -1.047 RESID 736 (R): CB 30.134 30.134 30.796 -0.662 RESID 736 (R): H 9.105 9.105 8.917 0.188 RESID 737 (G): N 104.035 104.035 103.379 0.656 RESID 737 (G): CA 44.803 44.803 43.520 1.283 RESID 737 (G): H 7.145 7.145 7.563 -0.418 RESID 738 (L): N 120.978 120.978 122.050 -1.072 RESID 738 (L): HA 3.375 3.375 3.716 -0.341 RESID 738 (L): CA 57.113 57.113 58.537 -1.424 RESID 738 (L): CB 42.102 42.102 41.448 0.654 RESID 738 (L): H 7.856 7.856 8.273 -0.417 RESID 739 (T): N 112.335 112.335 112.937 -0.602 RESID 739 (T): HA 3.575 3.575 4.018 -0.443 RESID 739 (T): CA 66.466 66.466 66.493 -0.027 RESID 739 (T): CB 67.415 67.415 68.288 -0.873 RESID 739 (T): H 8.128 8.128 8.487 -0.359 RESID 740 (E): N 121.095 121.095 119.883 1.212 RESID 740 (E): HA 3.825 3.825 4.304 -0.479 RESID 740 (E): CA 60.108 60.108 58.133 1.976 RESID 740 (E): CB 29.568 29.568 29.151 0.417 RESID 740 (E): H 8.132 8.132 7.962 0.170 RESID 741 (L): N 121.776 121.776 120.821 0.955 RESID 741 (L): HA 2.008 2.008 2.678 -0.670 RESID 741 (L): CA 58.593 58.593 56.062 2.530 RESID 741 (L): CB 41.953 41.953 41.743 0.210 RESID 741 (L): H 6.767 6.767 7.578 -0.811 RESID 742 (V): N 119.301 119.301 119.540 -0.239 RESID 742 (V): HA 2.721 2.721 3.019 -0.298 RESID 742 (V): CA 66.924 66.924 66.972 -0.047 RESID 742 (V): CB 31.237 31.237 31.021 0.216 RESID 742 (V): H 7.691 7.691 8.554 -0.863 RESID 743 (E): N 116.248 116.248 118.007 -1.759 RESID 743 (E): HA 4.054 4.054 3.975 0.079 RESID 743 (E): CA 59.061 59.061 58.849 0.212 RESID 743 (E): CB 29.409 29.409 29.410 -0.001 RESID 743 (E): H 8.176 8.176 7.577 0.599 RESID 744 (F): N 119.391 119.391 119.212 0.179 RESID 744 (F): HA 3.894 3.894 4.409 -0.515 RESID 744 (F): CA 62.586 62.586 60.014 2.572 RESID 744 (F): CB 39.875 39.875 39.589 0.286 RESID 744 (F): H 7.567 7.567 7.725 -0.158 RESID 745 (Y): N 117.678 117.678 119.083 -1.405 RESID 745 (Y): HA 4.979 4.979 3.922 1.057 RESID 745 (Y): CA 60.938 60.938 58.284 2.654 RESID 745 (Y): CB 36.848 36.848 36.796 0.052 RESID 745 (Y): H 7.527 7.527 7.758 -0.231 RESID 746 (Q): N 118.450 118.450 118.233 0.217 RESID 746 (Q): HA 4.331 4.331 3.775 0.556 RESID 746 (Q): CA 58.212 58.212 58.835 -0.623 RESID 746 (Q): CB 30.218 30.218 28.195 2.023 RESID 746 (Q): H 7.884 7.884 7.662 0.222 RESID 747 (Q): N 114.603 114.603 113.768 0.835 RESID 747 (Q): HA 4.261 4.261 4.304 -0.043 RESID 747 (Q): CA 55.356 55.356 54.677 0.679 RESID 747 (Q): CB 30.837 30.837 29.759 1.077 RESID 747 (Q): H 6.870 6.870 7.304 -0.434 RESID 748 (N): N 119.068 119.068 118.303 0.765 RESID 748 (N): HA 4.452 4.452 4.581 -0.129 RESID 748 (N): CA 52.094 52.094 52.533 -0.439 RESID 748 (N): CB 41.310 41.310 39.685 1.625 RESID 748 (N): H 7.448 7.448 7.868 -0.420 RESID 749 (S): N 111.498 111.498 119.269 -7.771 RESID 749 (S): HA 3.732 3.732 4.128 -0.396 RESID 749 (S): CA 58.103 58.103 58.849 -0.746 RESID 749 (S): CB 62.795 62.795 63.370 -0.575 RESID 749 (S): H 8.194 8.194 8.582 -0.388 RESID 750 (L): N 126.044 126.044 127.738 -1.694 RESID 750 (L): HA 4.173 4.173 3.673 0.500 RESID 750 (L): CA 57.145 57.145 58.238 -1.093 RESID 750 (L): CB 42.533 42.533 41.044 1.488 RESID 750 (L): H 8.367 8.367 9.286 -0.919 RESID 751 (K): N 121.037 121.037 117.378 3.659 RESID 751 (K): HA 4.225 4.225 4.150 0.075 RESID 751 (K): CA 57.833 57.833 58.552 -0.719 RESID 751 (K): CB 32.158 32.158 31.322 0.836 RESID 751 (K): H 8.329 8.329 8.170 0.159 RESID 752 (D): N 116.351 116.351 119.842 -3.491 RESID 752 (D): HA 4.387 4.387 4.358 0.029 RESID 752 (D): CA 55.980 55.980 56.925 -0.945 RESID 752 (D): CB 41.000 41.000 41.014 -0.014 RESID 752 (D): H 7.246 7.246 7.696 -0.450 RESID 753 (C): N 115.599 115.599 116.757 -1.158 RESID 753 (C): HA 4.258 4.258 4.535 -0.277 RESID 753 (C): CA 59.020 59.020 61.816 -2.796 RESID 753 (C): CB 29.603 29.603 30.468 -0.865 RESID 753 (C): H 7.923 7.923 8.433 -0.510 RESID 754 (F): N 118.650 118.650 119.763 -1.113 RESID 754 (F): HA 4.703 4.703 4.290 0.413 RESID 754 (F): CA 56.359 56.359 59.433 -3.074 RESID 754 (F): CB 40.918 40.918 39.436 1.482 RESID 754 (F): H 8.064 8.064 8.958 -0.894 RESID 755 (K): N 122.591 122.591 122.982 -0.391 RESID 755 (K): HA 4.128 4.128 4.227 -0.099 RESID 755 (K): CA 58.951 58.951 58.647 0.305 RESID 755 (K): CB 32.380 32.380 31.837 0.543 RESID 755 (K): H 8.362 8.362 8.593 -0.231 RESID 756 (S): N 112.333 112.333 113.616 -1.283 RESID 756 (S): HA 4.287 4.287 4.337 -0.050 RESID 756 (S): CA 58.835 58.835 58.906 -0.070 RESID 756 (S): CB 63.096 63.096 63.618 -0.522 RESID 756 (S): H 8.399 8.399 8.039 0.360 RESID 757 (L): N 125.918 125.918 126.165 -0.247 RESID 757 (L): HA 3.909 3.909 4.243 -0.334 RESID 757 (L): CA 52.643 52.643 55.982 -3.339 RESID 757 (L): CB 41.585 41.585 41.568 0.017 RESID 757 (L): H 7.866 7.866 7.957 -0.091 RESID 758 (D): N 119.829 119.829 124.321 -4.492 RESID 758 (D): HA 4.488 4.488 4.784 -0.296 RESID 758 (D): CA 51.833 51.833 53.129 -1.296 RESID 758 (D): CB 38.692 38.692 41.475 -2.783 RESID 758 (D): H 6.624 6.624 8.451 -1.827 RESID 759 (T): N 115.684 115.684 116.615 -0.931 RESID 759 (T): HA 4.620 4.620 4.381 0.239 RESID 759 (T): CA 59.935 59.935 60.996 -1.061 RESID 759 (T): CB 68.841 68.841 70.322 -1.481 RESID 759 (T): H 7.530 7.530 7.626 -0.096 RESID 760 (T): N 113.912 113.912 112.487 1.425 RESID 760 (T): HA 4.521 4.521 4.314 0.207 RESID 760 (T): CA 60.598 60.598 59.203 1.395 RESID 760 (T): CB 70.926 70.926 70.880 0.046 RESID 760 (T): H 7.484 7.484 7.985 -0.501 RESID 761 (L): N 117.851 117.851 121.471 -3.620 RESID 761 (L): HA 3.487 3.487 3.485 0.002 RESID 761 (L): CA 53.645 53.645 54.401 -0.756 RESID 761 (L): CB 36.221 36.221 38.559 -2.338 RESID 761 (L): H 8.215 8.215 8.417 -0.202 RESID 762 (Q): N 125.685 125.685 122.128 3.557 RESID 762 (Q): HA 3.885 3.885 3.742 0.143 RESID 762 (Q): CA 59.688 59.688 57.767 1.921 RESID 762 (Q): CB 30.738 30.738 28.822 1.916 RESID 762 (Q): H 7.062 7.062 7.960 -0.898 RESID 763 (F): N 115.488 115.488 111.563 3.925 RESID 763 (F): HA 5.507 5.507 5.124 0.383 RESID 763 (F): CA 53.076 53.076 54.484 -1.408 RESID 763 (F): CB 40.964 40.964 39.461 1.503 RESID 763 (F): H 7.908 7.908 7.272 0.636 RESID 764 (P): HA 3.585 3.585 4.108 -0.523 RESID 764 (P): CA 62.683 62.683 62.095 0.588 RESID 764 (P): CB 32.426 32.426 31.750 0.676 RESID 765 (F): N 120.710 120.710 123.438 -2.728 RESID 765 (F): HA 4.102 4.102 4.108 -0.006 RESID 765 (F): CA 60.580 60.580 60.345 0.235 RESID 765 (F): CB 38.308 38.308 37.961 0.347 RESID 765 (F): H 8.268 8.268 9.449 -1.181 RESID 766 (K): N 119.510 119.510 117.742 1.768 RESID 766 (K): HA 3.914 3.914 3.291 0.623 RESID 766 (K): CA 56.842 56.842 56.919 -0.077 RESID 766 (K): CB 32.776 32.776 32.037 0.739 RESID 766 (K): H 6.766 6.766 7.394 -0.628 N HA C CA CB H RESID 663 (M): ----- 0.006 ----- -0.824 -0.777 ----- RESID 664 (Q): -1.444 -0.372 ----- 1.317 1.715 -0.154 RESID 665 (D): -1.917 -0.075 ----- -0.270 1.289 0.338 RESID 666 (L): 0.489 0.241 ----- -1.059 0.235 0.248 RESID 667 (S): -1.527 -0.237 ----- ----- 0.958 -0.201 RESID 668 (V): -0.872 0.029 ----- -1.245 -0.472 -0.581 RESID 669 (H): 0.627 -0.079 ----- 0.711 1.191 -0.664 RESID 670 (L): -2.521 -0.086 ----- -0.947 -0.715 0.366 RESID 671 (W): -4.443 0.022 ----- -2.073 4.699 -0.466 RESID 672 (Y): -0.042 0.038 ----- 1.393 -0.296 -0.904 RESID 673 (A): -1.714 -0.011 ----- -1.256 2.857 0.172 RESID 674 (G): -4.892 ----- ----- -0.596 ----- -2.243 RESID 675 (P): ----- 0.418 ----- -0.613 -0.131 ----- RESID 676 (M): 5.568 -0.492 ----- 1.856 -0.069 -0.174 RESID 677 (E): 4.855 -0.182 ----- 1.887 -1.956 0.334 RESID 678 (R): 0.422 -0.676 ----- 1.400 0.781 0.109 RESID 679 (A): -1.765 -0.122 ----- 0.315 0.366 0.225 RESID 680 (G): -0.078 ----- ----- 0.868 ----- -0.895 RESID 681 (A): -1.837 0.081 ----- -0.352 0.469 -1.071 RESID 682 (E): -1.080 -0.300 ----- 0.807 -1.095 -0.760 RESID 683 (S): -4.205 -0.054 ----- ----- 0.299 0.147 RESID 684 (I): -3.620 0.164 ----- -1.300 0.681 -0.149 RESID 685 (L): -2.806 0.173 ----- -2.503 1.838 -0.712 RESID 686 (A): 2.467 -0.343 ----- 1.841 -0.045 -0.882 RESID 687 (N): -2.737 0.363 ----- -2.892 -0.551 0.365 RESID 688 (R): -1.312 0.149 ----- -4.477 -2.531 -0.709 RESID 689 (S): 0.903 -0.264 ----- 1.699 -0.505 0.337 RESID 690 (D): 1.480 0.111 ----- -0.104 -0.055 0.244 RESID 691 (G): -5.911 ----- ----- 0.370 ----- 0.665 RESID 692 (T): -0.400 0.956 ----- -2.575 -1.438 0.212 RESID 693 (F): 2.783 0.143 ----- -0.486 1.808 -0.104 RESID 694 (L): 1.862 -0.257 ----- -1.845 2.365 -0.218 RESID 695 (V): 3.341 0.148 ----- 0.355 -1.722 -0.056 RESID 696 (R): 0.723 0.767 ----- -2.164 1.041 1.497 RESID 697 (Q): 4.436 ----- ----- ----- ----- -0.932 RESID 700 (K): ----- 0.195 ----- ----- ----- ----- RESID 705 (F): ----- 0.224 ----- 0.075 3.209 ----- RESID 706 (A): -4.812 0.015 ----- -0.312 -0.558 0.795 RESID 707 (I): -0.791 0.303 ----- -0.511 1.046 1.017 RESID 708 (S): 2.537 0.257 ----- 1.867 0.651 -0.514 RESID 709 (I): -4.860 0.337 ----- -1.870 0.955 0.148 RESID 710 (K): 2.644 -0.128 ----- -0.974 -0.014 -0.892 RESID 711 (Y): 1.108 -0.338 ----- 2.974 -1.016 -0.375 RESID 712 (N): 1.723 -0.433 ----- 0.124 -0.977 -1.477 RESID 713 (V): 4.042 -0.165 ----- -0.336 0.751 0.476 RESID 714 (E): 1.529 -0.223 ----- 0.223 -0.433 0.072 RESID 715 (V): 0.769 -0.601 ----- 0.542 -2.904 -0.327 RESID 716 (K): 0.099 -0.442 ----- -1.947 0.015 -0.444 RESID 717 (H): -7.393 0.289 ----- -0.624 3.815 -0.561 RESID 718 (I): -2.307 0.159 ----- 1.378 3.134 0.961 RESID 719 (K): 2.811 ----- ----- ----- ----- 0.485 RESID 720 (I): ----- -0.187 ----- -0.068 -1.585 ----- RESID 721 (M): ----- -0.249 ----- 0.621 -1.812 ----- RESID 722 (T): 1.352 0.193 ----- -0.180 0.603 0.376 RESID 723 (A): 2.843 -0.189 ----- -0.220 0.990 -0.492 RESID 724 (E): -3.869 -0.368 ----- 1.805 0.535 0.531 RESID 725 (G): -1.631 ----- ----- -0.372 ----- -0.600 RESID 726 (L): 0.477 -0.358 ----- -0.236 -0.807 0.079 RESID 727 (Y): 1.434 -0.556 ----- 0.727 -0.784 -0.696 RESID 728 (R): -1.281 0.214 ----- 0.448 0.768 -0.204 RESID 729 (I): -5.296 0.465 ----- 0.305 2.196 0.633 RESID 730 (T): -0.447 0.091 ----- -0.658 -0.305 0.342 RESID 731 (E): -5.556 -0.155 ----- -0.376 0.906 -0.196 RESID 732 (K): -0.286 -0.387 ----- 1.171 0.408 -0.100 RESID 733 (K): -0.739 -0.382 ----- 0.395 -1.671 -1.246 RESID 734 (A): 6.860 0.347 ----- -2.361 2.476 -0.341 RESID 735 (F): -3.654 0.007 ----- 0.047 0.419 -0.169 RESID 736 (R): -2.583 0.253 ----- -1.047 -0.662 0.188 RESID 737 (G): 0.656 ----- ----- 1.283 ----- -0.418 RESID 738 (L): -1.072 -0.341 ----- -1.424 0.654 -0.417 RESID 739 (T): -0.602 -0.443 ----- -0.027 -0.873 -0.359 RESID 740 (E): 1.212 -0.479 ----- 1.976 0.417 0.170 RESID 741 (L): 0.955 -0.670 ----- 2.530 0.210 -0.811 RESID 742 (V): -0.239 -0.298 ----- -0.047 0.216 -0.863 RESID 743 (E): -1.759 0.079 ----- 0.212 -0.001 0.599 RESID 744 (F): 0.179 -0.515 ----- 2.572 0.286 -0.158 RESID 745 (Y): -1.405 1.057 ----- 2.654 0.052 -0.231 RESID 746 (Q): 0.217 0.556 ----- -0.623 2.023 0.222 RESID 747 (Q): 0.835 -0.043 ----- 0.679 1.077 -0.434 RESID 748 (N): 0.765 -0.129 ----- -0.439 1.625 -0.420 RESID 749 (S): -7.771 -0.396 ----- -0.746 -0.575 -0.388 RESID 750 (L): -1.694 0.500 ----- -1.093 1.488 -0.919 RESID 751 (K): 3.659 0.075 ----- -0.719 0.836 0.159 RESID 752 (D): -3.491 0.029 ----- -0.945 -0.014 -0.450 RESID 753 (C): -1.158 -0.277 ----- -2.796 -0.865 -0.510 RESID 754 (F): -1.113 0.413 ----- -3.074 1.482 -0.894 RESID 755 (K): -0.391 -0.099 ----- 0.305 0.543 -0.231 RESID 756 (S): -1.283 -0.050 ----- -0.070 -0.522 0.360 RESID 757 (L): -0.247 -0.334 ----- -3.339 0.017 -0.091 RESID 758 (D): -4.492 -0.296 ----- -1.296 -2.783 -1.827 RESID 759 (T): -0.931 0.239 ----- -1.061 -1.481 -0.096 RESID 760 (T): 1.425 0.207 ----- 1.395 0.046 -0.501 RESID 761 (L): -3.620 0.002 ----- -0.756 -2.338 -0.202 RESID 762 (Q): 3.557 0.143 ----- 1.921 1.916 -0.898 RESID 763 (F): 3.925 0.383 ----- -1.408 1.503 0.636 RESID 764 (P): ----- -0.523 ----- 0.588 0.676 ----- RESID 765 (F): -2.728 -0.006 ----- 0.235 0.347 -1.181 RESID 766 (K): 1.768 0.623 ----- -0.077 0.739 -0.628 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 91 Average Difference: 0.498 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 100 Average Difference: -0.005 +/- 0.367 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: 1.439 ppm Count: 94 Average Difference: 0.182 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 91 Average Difference: -0.294 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 91 Average Difference: 0.219 +/- 0.617 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.764 -0.138 RESID 662 (H): CA 56.778 56.778 57.390 -0.612 RESID 662 (H): CB 31.154 31.154 31.113 0.041 RESID 663 (M): HA 4.393 4.393 4.647 -0.254 RESID 663 (M): CA 55.716 55.716 55.938 -0.222 RESID 663 (M): CB 32.531 32.531 33.305 -0.774 RESID 664 (Q): N 121.461 121.461 122.250 -0.789 RESID 664 (Q): HA 4.194 4.194 4.440 -0.246 RESID 664 (Q): CA 56.303 56.303 55.715 0.588 RESID 664 (Q): CB 29.487 29.487 29.141 0.346 RESID 664 (Q): H 8.347 8.347 8.269 0.078 RESID 665 (D): N 121.497 121.497 121.076 0.421 RESID 665 (D): HA 4.498 4.498 4.485 0.013 RESID 665 (D): CA 54.025 54.025 53.893 0.132 RESID 665 (D): CB 40.688 40.688 38.797 1.891 RESID 665 (D): H 8.265 8.265 8.001 0.264 RESID 666 (L): N 123.706 123.706 123.418 0.288 RESID 666 (L): HA 3.897 3.897 3.688 0.209 RESID 666 (L): CA 55.680 55.680 56.480 -0.800 RESID 666 (L): CB 40.822 40.822 40.425 0.397 RESID 666 (L): H 8.092 8.092 7.770 0.322 RESID 667 (S): N 111.906 111.906 112.920 -1.014 RESID 667 (S): HA 4.138 4.138 4.413 -0.276 RESID 667 (S): CB 63.099 63.099 62.704 0.395 RESID 667 (S): H 7.959 7.959 8.006 -0.047 RESID 668 (V): N 114.510 114.510 116.215 -1.705 RESID 668 (V): HA 3.809 3.809 3.734 0.075 RESID 668 (V): CA 62.152 62.152 63.808 -1.656 RESID 668 (V): CB 31.112 31.112 31.316 -0.204 RESID 668 (V): H 6.671 6.671 7.303 -0.632 RESID 669 (H): N 120.261 120.261 119.932 0.329 RESID 669 (H): HA 4.240 4.240 4.269 -0.029 RESID 669 (H): CA 55.665 55.665 55.102 0.563 RESID 669 (H): CB 29.748 29.748 27.942 1.806 RESID 669 (H): H 7.210 7.210 7.834 -0.624 RESID 670 (L): N 123.545 123.545 125.995 -2.450 RESID 670 (L): HA 3.874 3.874 3.956 -0.082 RESID 670 (L): CA 56.523 56.523 57.361 -0.838 RESID 670 (L): CB 41.324 41.324 42.038 -0.714 RESID 670 (L): H 9.109 9.109 8.694 0.415 RESID 671 (W): N 107.363 107.363 111.630 -4.267 RESID 671 (W): HA 4.707 4.707 4.690 0.017 RESID 671 (W): CA 53.017 53.017 54.993 -1.976 RESID 671 (W): CB 32.982 32.982 28.451 4.531 RESID 671 (W): H 6.363 6.363 6.758 -0.395 RESID 672 (Y): N 122.656 122.656 122.845 -0.189 RESID 672 (Y): HA 5.119 5.119 5.059 0.060 RESID 672 (Y): CA 59.397 59.397 58.180 1.217 RESID 672 (Y): CB 38.439 38.439 38.759 -0.320 RESID 672 (Y): H 7.470 7.470 8.425 -0.955 RESID 673 (A): N 129.734 129.734 130.785 -1.051 RESID 673 (A): HA 4.564 4.564 4.639 -0.075 RESID 673 (A): CA 51.387 51.387 51.945 -0.558 RESID 673 (A): CB 22.093 22.093 19.096 2.997 RESID 673 (A): H 9.121 9.121 8.962 0.159 RESID 674 (G): N 103.472 103.472 108.125 -4.653 RESID 674 (G): CA 44.938 44.938 45.765 -0.827 RESID 674 (G): H 5.211 5.211 7.179 -1.968 RESID 675 (P): HA 5.039 5.039 4.460 0.579 RESID 675 (P): CA 62.400 62.400 62.639 -0.239 RESID 675 (P): CB 30.129 30.129 30.377 -0.248 RESID 676 (M): N 126.281 126.281 120.089 6.192 RESID 676 (M): HA 4.179 4.179 4.559 -0.380 RESID 676 (M): CA 56.351 56.351 53.285 3.066 RESID 676 (M): CB 35.743 35.743 34.308 1.435 RESID 676 (M): H 8.089 8.089 8.213 -0.124 RESID 677 (E): N 126.079 126.079 121.795 4.284 RESID 677 (E): HA 4.341 4.341 4.589 -0.248 RESID 677 (E): CA 55.731 55.731 53.922 1.809 RESID 677 (E): CB 30.559 30.559 32.241 -1.682 RESID 677 (E): H 8.747 8.747 8.130 0.617 RESID 678 (R): N 124.055 124.055 121.527 2.528 RESID 678 (R): HA 3.251 3.251 3.672 -0.421 RESID 678 (R): CA 60.814 60.814 60.030 0.784 RESID 678 (R): CB 29.983 29.983 29.423 0.560 RESID 678 (R): H 9.104 9.104 8.748 0.356 RESID 679 (A): N 118.664 118.664 120.763 -2.099 RESID 679 (A): HA 4.006 4.006 4.079 -0.073 RESID 679 (A): CA 55.179 55.179 55.048 0.131 RESID 679 (A): CB 18.103 18.103 17.704 0.399 RESID 679 (A): H 8.714 8.714 8.410 0.304 RESID 680 (G): N 106.394 106.394 106.629 -0.235 RESID 680 (G): CA 46.816 46.816 46.143 0.673 RESID 680 (G): H 7.243 7.243 8.220 -0.977 RESID 681 (A): N 124.684 124.684 125.854 -1.170 RESID 681 (A): HA 3.963 3.963 3.813 0.150 RESID 681 (A): CA 54.544 54.544 55.250 -0.706 RESID 681 (A): CB 18.889 18.889 18.414 0.475 RESID 681 (A): H 7.596 7.596 8.731 -1.135 RESID 682 (E): N 115.855 115.855 117.851 -1.996 RESID 682 (E): HA 3.727 3.727 4.001 -0.274 RESID 682 (E): CA 60.292 60.292 59.470 0.822 RESID 682 (E): CB 28.244 28.244 29.325 -1.081 RESID 682 (E): H 8.235 8.235 9.099 -0.864 RESID 683 (S): N 112.970 112.970 117.048 -4.078 RESID 683 (S): HA 4.185 4.185 4.205 -0.020 RESID 683 (S): CB 62.858 62.858 62.698 0.160 RESID 683 (S): H 7.761 7.761 7.916 -0.155 RESID 684 (I): N 119.799 119.799 123.353 -3.554 RESID 684 (I): HA 3.937 3.937 3.761 0.176 RESID 684 (I): CA 63.728 63.728 64.996 -1.268 RESID 684 (I): CB 38.472 38.472 37.778 0.694 RESID 684 (I): H 7.537 7.537 7.614 -0.077 RESID 685 (L): N 117.098 117.098 120.321 -3.223 RESID 685 (L): HA 4.145 4.145 3.931 0.214 RESID 685 (L): CA 55.314 55.314 58.029 -2.715 RESID 685 (L): CB 43.547 43.547 41.328 2.219 RESID 685 (L): H 7.456 7.456 8.301 -0.845 RESID 686 (A): N 121.254 121.254 121.083 0.171 RESID 686 (A): HA 3.717 3.717 4.042 -0.325 RESID 686 (A): CA 56.446 56.446 54.882 1.565 RESID 686 (A): CB 18.792 18.792 18.288 0.504 RESID 686 (A): H 7.567 7.567 8.696 -1.129 RESID 687 (N): N 112.860 112.860 115.464 -2.604 RESID 687 (N): HA 4.972 4.972 4.605 0.367 RESID 687 (N): CA 52.045 52.045 54.904 -2.859 RESID 687 (N): CB 38.406 38.406 38.949 -0.543 RESID 687 (N): H 8.476 8.476 8.182 0.294 RESID 688 (R): N 117.676 117.676 119.071 -1.395 RESID 688 (R): HA 4.595 4.595 4.477 0.118 RESID 688 (R): CA 52.016 52.016 56.320 -4.304 RESID 688 (R): CB 29.096 29.096 31.805 -2.709 RESID 688 (R): H 7.283 7.283 7.870 -0.587 RESID 689 (S): N 114.481 114.481 114.559 -0.078 RESID 689 (S): HA 4.345 4.345 4.581 -0.236 RESID 689 (S): CA 58.465 58.465 57.196 1.269 RESID 689 (S): CB 64.373 64.373 64.905 -0.532 RESID 689 (S): H 8.444 8.444 8.101 0.343 RESID 690 (D): N 125.581 125.581 125.070 0.511 RESID 690 (D): HA 4.453 4.453 4.347 0.106 RESID 690 (D): CA 56.303 56.303 56.673 -0.370 RESID 690 (D): CB 40.748 40.748 40.561 0.187 RESID 690 (D): H 8.959 8.959 8.743 0.216 RESID 691 (G): N 108.240 108.240 114.030 -5.790 RESID 691 (G): CA 45.159 45.159 44.803 0.356 RESID 691 (G): H 9.595 9.595 8.605 0.990 RESID 692 (T): N 120.797 120.797 121.030 -0.233 RESID 692 (T): HA 5.816 5.816 4.891 0.925 RESID 692 (T): CA 63.419 63.419 65.714 -2.295 RESID 692 (T): CB 67.888 67.888 69.389 -1.501 RESID 692 (T): H 8.243 8.243 8.115 0.128 RESID 693 (F): N 124.100 124.100 120.192 3.908 RESID 693 (F): HA 6.022 6.022 5.858 0.164 RESID 693 (F): CA 55.149 55.149 55.825 -0.677 RESID 693 (F): CB 45.023 45.023 43.181 1.843 RESID 693 (F): H 8.981 8.981 9.152 -0.171 RESID 694 (L): N 115.868 115.868 113.868 2.000 RESID 694 (L): HA 5.092 5.092 5.328 -0.236 RESID 694 (L): CA 53.134 53.134 55.059 -1.925 RESID 694 (L): CB 47.132 47.132 44.619 2.513 RESID 694 (L): H 9.078 9.078 9.295 -0.217 RESID 695 (V): N 120.878 120.878 117.673 3.205 RESID 695 (V): HA 5.267 5.267 4.998 0.269 RESID 695 (V): CA 61.052 61.052 60.917 0.135 RESID 695 (V): CB 34.126 34.126 35.949 -1.823 RESID 695 (V): H 9.186 9.186 9.200 -0.014 RESID 696 (R): N 122.571 122.571 122.245 0.326 RESID 696 (R): HA 5.309 5.309 4.706 0.603 RESID 696 (R): CA 51.608 51.608 54.391 -2.783 RESID 696 (R): CB 33.983 33.983 33.699 0.284 RESID 696 (R): H 9.578 9.578 7.932 1.646 RESID 697 (Q): N 124.563 124.563 121.256 3.307 RESID 697 (Q): H 7.978 7.978 8.943 -0.965 RESID 700 (K): HA 4.565 4.565 3.886 0.679 RESID 705 (F): HA 5.578 5.578 4.806 0.772 RESID 705 (F): CA 56.172 56.172 57.622 -1.450 RESID 705 (F): CB 44.939 44.939 41.180 3.759 RESID 706 (A): N 120.633 120.633 123.833 -3.200 RESID 706 (A): HA 5.298 5.298 5.274 0.024 RESID 706 (A): CA 51.199 51.199 51.580 -0.381 RESID 706 (A): CB 22.244 22.244 22.724 -0.480 RESID 706 (A): H 9.443 9.443 8.584 0.859 RESID 707 (I): N 120.657 120.657 120.969 -0.312 RESID 707 (I): HA 5.046 5.046 4.750 0.296 RESID 707 (I): CA 60.110 60.110 60.636 -0.526 RESID 707 (I): CB 41.247 41.247 40.058 1.189 RESID 707 (I): H 9.539 9.539 8.361 1.178 RESID 708 (S): N 123.520 123.520 122.824 0.696 RESID 708 (S): HA 5.572 5.572 5.250 0.322 RESID 708 (S): CA 58.172 58.172 57.234 0.938 RESID 708 (S): CB 65.215 65.215 64.278 0.937 RESID 708 (S): H 8.974 8.974 9.608 -0.634 RESID 709 (I): N 122.341 122.341 125.637 -3.296 RESID 709 (I): HA 5.199 5.199 4.720 0.479 RESID 709 (I): CA 57.953 57.953 60.084 -2.131 RESID 709 (I): CB 42.742 42.742 41.671 1.071 RESID 709 (I): H 8.967 8.967 8.935 0.032 RESID 710 (K): N 129.170 129.170 127.125 2.045 RESID 710 (K): HA 4.652 4.652 4.678 -0.026 RESID 710 (K): CA 54.455 54.455 55.664 -1.209 RESID 710 (K): CB 33.131 33.131 32.947 0.184 RESID 710 (K): H 8.526 8.526 9.420 -0.894 RESID 711 (Y): N 129.258 129.258 128.480 0.778 RESID 711 (Y): HA 4.423 4.423 4.685 -0.262 RESID 711 (Y): CA 59.607 59.607 56.960 2.647 RESID 711 (Y): CB 40.762 40.762 41.933 -1.171 RESID 711 (Y): H 9.101 9.101 9.404 -0.303 RESID 712 (N): N 128.098 128.098 126.055 2.043 RESID 712 (N): HA 4.038 4.038 4.430 -0.392 RESID 712 (N): CA 54.240 54.240 54.089 0.151 RESID 712 (N): CB 36.737 36.737 37.230 -0.493 RESID 712 (N): H 8.922 8.922 9.097 -0.175 RESID 713 (V): N 114.027 114.027 110.815 3.212 RESID 713 (V): HA 3.607 3.607 3.710 -0.103 RESID 713 (V): CA 63.957 63.957 64.398 -0.441 RESID 713 (V): CB 31.371 31.371 31.209 0.162 RESID 713 (V): H 8.642 8.642 9.572 -0.930 RESID 714 (E): N 119.360 119.360 117.479 1.881 RESID 714 (E): HA 4.519 4.519 4.747 -0.228 RESID 714 (E): CA 54.795 54.795 54.186 0.609 RESID 714 (E): CB 33.523 33.523 34.316 -0.793 RESID 714 (E): H 7.630 7.630 7.737 -0.106 RESID 715 (V): N 120.212 120.212 119.110 1.102 RESID 715 (V): HA 4.358 4.358 4.922 -0.564 RESID 715 (V): CA 61.662 61.662 60.887 0.775 RESID 715 (V): CB 31.963 31.963 35.056 -3.094 RESID 715 (V): H 8.328 8.328 8.558 -0.230 RESID 716 (K): N 125.947 125.947 125.436 0.511 RESID 716 (K): HA 4.309 4.309 4.681 -0.372 RESID 716 (K): CA 52.971 52.971 54.711 -1.740 RESID 716 (K): CB 34.121 34.121 34.541 -0.420 RESID 716 (K): H 8.765 8.765 9.072 -0.307 RESID 717 (H): N 118.931 118.931 125.663 -6.732 RESID 717 (H): HA 5.655 5.655 5.671 -0.016 RESID 717 (H): CA 54.412 54.412 54.656 -0.244 RESID 717 (H): CB 34.050 34.050 30.515 3.535 RESID 717 (H): H 8.353 8.353 8.806 -0.453 RESID 718 (I): N 125.077 125.077 126.407 -1.330 RESID 718 (I): HA 4.460 4.460 4.349 0.111 RESID 718 (I): CA 59.723 59.723 58.450 1.273 RESID 718 (I): CB 42.756 42.756 40.169 2.587 RESID 718 (I): H 9.803 9.803 8.430 1.373 RESID 719 (K): N 129.076 129.076 125.615 3.461 RESID 719 (K): H 9.011 9.011 8.457 0.554 RESID 720 (I): HA 4.437 4.437 4.576 -0.139 RESID 720 (I): CA 60.639 60.639 60.731 -0.092 RESID 720 (I): CB 38.204 38.204 39.462 -1.258 RESID 721 (M): HA 4.645 4.645 4.792 -0.147 RESID 721 (M): CA 55.188 55.188 55.339 -0.151 RESID 721 (M): CB 34.335 34.335 35.633 -1.298 RESID 722 (T): N 112.877 112.877 111.433 1.444 RESID 722 (T): HA 5.052 5.052 4.916 0.136 RESID 722 (T): CA 59.653 59.653 61.023 -1.370 RESID 722 (T): CB 70.455 70.455 70.042 0.413 RESID 722 (T): H 8.551 8.551 8.115 0.436 RESID 723 (A): N 125.685 125.685 125.464 0.221 RESID 723 (A): HA 4.291 4.291 4.381 -0.090 RESID 723 (A): CA 52.937 52.937 53.404 -0.467 RESID 723 (A): CB 20.204 20.204 19.145 1.059 RESID 723 (A): H 7.653 7.653 8.251 -0.598 RESID 724 (E): N 119.015 119.015 120.089 -1.074 RESID 724 (E): HA 3.844 3.844 4.347 -0.503 RESID 724 (E): CA 56.983 56.983 55.447 1.536 RESID 724 (E): CB 27.491 27.491 28.959 -1.468 RESID 724 (E): H 9.128 9.128 8.369 0.759 RESID 725 (G): N 105.451 105.451 106.151 -0.700 RESID 725 (G): CA 45.605 45.605 45.534 0.071 RESID 725 (G): H 8.327 8.327 8.452 -0.125 RESID 726 (L): N 119.657 119.657 117.808 1.849 RESID 726 (L): HA 4.896 4.896 5.210 -0.314 RESID 726 (L): CA 53.042 53.042 53.018 0.024 RESID 726 (L): CB 44.321 44.321 45.462 -1.141 RESID 726 (L): H 7.327 7.327 7.140 0.187 RESID 727 (Y): N 120.023 120.023 118.494 1.529 RESID 727 (Y): HA 5.072 5.072 5.770 -0.698 RESID 727 (Y): CA 57.129 57.129 56.327 0.802 RESID 727 (Y): CB 40.985 40.985 41.887 -0.902 RESID 727 (Y): H 9.042 9.042 9.806 -0.764 RESID 728 (R): N 118.994 118.994 119.269 -0.275 RESID 728 (R): HA 5.158 5.158 4.931 0.227 RESID 728 (R): CA 55.679 55.679 55.688 -0.009 RESID 728 (R): CB 33.960 33.960 32.850 1.109 RESID 728 (R): H 8.972 8.972 9.076 -0.104 RESID 729 (I): N 113.700 113.700 119.210 -5.510 RESID 729 (I): HA 4.863 4.863 4.412 0.452 RESID 729 (I): CA 61.842 61.842 61.822 0.020 RESID 729 (I): CB 39.840 39.840 37.716 2.124 RESID 729 (I): H 9.669 9.669 9.002 0.667 RESID 730 (T): N 113.976 113.976 114.835 -0.859 RESID 730 (T): HA 4.645 4.645 4.468 0.177 RESID 730 (T): CA 59.136 59.136 60.100 -0.964 RESID 730 (T): CB 70.647 70.647 70.726 -0.079 RESID 730 (T): H 8.034 8.034 7.626 0.408 RESID 731 (E): N 120.630 120.630 126.814 -6.184 RESID 731 (E): HA 3.945 3.945 4.220 -0.275 RESID 731 (E): CA 58.559 58.559 58.630 -0.071 RESID 731 (E): CB 29.531 29.531 28.154 1.377 RESID 731 (E): H 8.713 8.713 8.984 -0.271 RESID 732 (K): N 114.912 114.912 117.180 -2.268 RESID 732 (K): HA 4.026 4.026 4.348 -0.322 RESID 732 (K): CA 57.421 57.421 56.163 1.258 RESID 732 (K): CB 33.066 33.066 33.463 -0.397 RESID 732 (K): H 7.920 7.920 7.530 0.390 RESID 733 (K): N 118.992 118.992 120.114 -1.122 RESID 733 (K): HA 4.194 4.194 4.595 -0.401 RESID 733 (K): CA 55.184 55.184 54.520 0.664 RESID 733 (K): CB 34.592 34.592 36.394 -1.802 RESID 733 (K): H 6.907 6.907 7.985 -1.078 RESID 734 (A): N 127.126 127.126 121.538 5.588 RESID 734 (A): HA 4.963 4.963 4.896 0.067 RESID 734 (A): CA 50.034 50.034 52.309 -2.275 RESID 734 (A): CB 23.130 23.130 20.304 2.826 RESID 734 (A): H 8.011 8.011 8.370 -0.359 RESID 735 (F): N 116.985 116.985 121.684 -4.699 RESID 735 (F): HA 4.757 4.757 4.850 -0.093 RESID 735 (F): CA 56.854 56.854 57.173 -0.319 RESID 735 (F): CB 43.677 43.677 43.797 -0.120 RESID 735 (F): H 9.112 9.112 9.438 -0.326 RESID 736 (R): N 119.495 119.495 121.181 -1.686 RESID 736 (R): HA 4.501 4.501 4.307 0.194 RESID 736 (R): CA 56.994 56.994 58.458 -1.464 RESID 736 (R): CB 30.134 30.134 31.060 -0.926 RESID 736 (R): H 9.105 9.105 9.054 0.051 RESID 737 (G): N 104.035 104.035 103.041 0.994 RESID 737 (G): CA 44.803 44.803 43.321 1.482 RESID 737 (G): H 7.145 7.145 7.298 -0.153 RESID 738 (L): N 120.978 120.978 121.580 -0.602 RESID 738 (L): HA 3.375 3.375 3.729 -0.354 RESID 738 (L): CA 57.113 57.113 58.341 -1.228 RESID 738 (L): CB 42.102 42.102 41.274 0.828 RESID 738 (L): H 7.856 7.856 8.230 -0.374 RESID 739 (T): N 112.335 112.335 112.884 -0.549 RESID 739 (T): HA 3.575 3.575 4.010 -0.435 RESID 739 (T): CA 66.466 66.466 66.442 0.024 RESID 739 (T): CB 67.415 67.415 68.054 -0.639 RESID 739 (T): H 8.128 8.128 8.489 -0.361 RESID 740 (E): N 121.095 121.095 119.878 1.217 RESID 740 (E): HA 3.825 3.825 4.248 -0.423 RESID 740 (E): CA 60.108 60.108 58.250 1.858 RESID 740 (E): CB 29.568 29.568 29.350 0.218 RESID 740 (E): H 8.132 8.132 7.968 0.164 RESID 741 (L): N 121.776 121.776 120.587 1.189 RESID 741 (L): HA 2.008 2.008 2.502 -0.494 RESID 741 (L): CA 58.593 58.593 56.286 2.307 RESID 741 (L): CB 41.953 41.953 41.686 0.267 RESID 741 (L): H 6.767 6.767 7.349 -0.582 RESID 742 (V): N 119.301 119.301 119.424 -0.123 RESID 742 (V): HA 2.721 2.721 3.149 -0.428 RESID 742 (V): CA 66.924 66.924 65.829 1.095 RESID 742 (V): CB 31.237 31.237 30.209 1.028 RESID 742 (V): H 7.691 7.691 8.518 -0.827 RESID 743 (E): N 116.248 116.248 117.979 -1.731 RESID 743 (E): HA 4.054 4.054 3.963 0.091 RESID 743 (E): CA 59.061 59.061 58.783 0.278 RESID 743 (E): CB 29.409 29.409 29.432 -0.023 RESID 743 (E): H 8.176 8.176 7.640 0.536 RESID 744 (F): N 119.391 119.391 119.006 0.385 RESID 744 (F): HA 3.894 3.894 4.433 -0.539 RESID 744 (F): CA 62.586 62.586 59.738 2.848 RESID 744 (F): CB 39.875 39.875 39.803 0.072 RESID 744 (F): H 7.567 7.567 7.660 -0.093 RESID 745 (Y): N 117.678 117.678 118.117 -0.439 RESID 745 (Y): HA 4.979 4.979 4.251 0.728 RESID 745 (Y): CA 60.938 60.938 57.007 3.931 RESID 745 (Y): CB 36.848 36.848 36.779 0.069 RESID 745 (Y): H 7.527 7.527 7.471 0.056 RESID 746 (Q): N 118.450 118.450 118.610 -0.160 RESID 746 (Q): HA 4.331 4.331 3.778 0.553 RESID 746 (Q): CA 58.212 58.212 59.168 -0.956 RESID 746 (Q): CB 30.218 30.218 28.242 1.976 RESID 746 (Q): H 7.884 7.884 7.599 0.285 RESID 747 (Q): N 114.603 114.603 113.376 1.227 RESID 747 (Q): HA 4.261 4.261 4.215 0.046 RESID 747 (Q): CA 55.356 55.356 55.745 -0.390 RESID 747 (Q): CB 30.837 30.837 29.477 1.360 RESID 747 (Q): H 6.870 6.870 7.507 -0.637 RESID 748 (N): N 119.068 119.068 119.543 -0.475 RESID 748 (N): HA 4.452 4.452 4.548 -0.096 RESID 748 (N): CA 52.094 52.094 52.298 -0.204 RESID 748 (N): CB 41.310 41.310 38.789 2.521 RESID 748 (N): H 7.448 7.448 7.197 0.251 RESID 749 (S): N 111.498 111.498 119.669 -8.171 RESID 749 (S): HA 3.732 3.732 4.096 -0.364 RESID 749 (S): CA 58.103 58.103 59.270 -1.167 RESID 749 (S): CB 62.795 62.795 63.453 -0.658 RESID 749 (S): H 8.194 8.194 8.617 -0.423 RESID 750 (L): N 126.044 126.044 126.915 -0.871 RESID 750 (L): HA 4.173 4.173 3.697 0.476 RESID 750 (L): CA 57.145 57.145 57.963 -0.818 RESID 750 (L): CB 42.533 42.533 41.141 1.393 RESID 750 (L): H 8.367 8.367 9.111 -0.744 RESID 751 (K): N 121.037 121.037 117.587 3.450 RESID 751 (K): HA 4.225 4.225 4.131 0.094 RESID 751 (K): CA 57.833 57.833 58.731 -0.898 RESID 751 (K): CB 32.158 32.158 31.137 1.021 RESID 751 (K): H 8.329 8.329 8.166 0.163 RESID 752 (D): N 116.351 116.351 118.798 -2.447 RESID 752 (D): HA 4.387 4.387 4.399 -0.012 RESID 752 (D): CA 55.980 55.980 56.355 -0.375 RESID 752 (D): CB 41.000 41.000 40.883 0.117 RESID 752 (D): H 7.246 7.246 7.644 -0.398 RESID 753 (C): N 115.599 115.599 116.449 -0.850 RESID 753 (C): HA 4.258 4.258 4.518 -0.260 RESID 753 (C): CA 59.020 59.020 60.934 -1.913 RESID 753 (C): CB 29.603 29.603 30.821 -1.218 RESID 753 (C): H 7.923 7.923 8.234 -0.311 RESID 754 (F): N 118.650 118.650 119.952 -1.302 RESID 754 (F): HA 4.703 4.703 4.405 0.298 RESID 754 (F): CA 56.359 56.359 59.457 -3.098 RESID 754 (F): CB 40.918 40.918 39.475 1.443 RESID 754 (F): H 8.064 8.064 8.973 -0.909 RESID 755 (K): N 122.591 122.591 122.728 -0.137 RESID 755 (K): HA 4.128 4.128 4.211 -0.083 RESID 755 (K): CA 58.951 58.951 58.655 0.296 RESID 755 (K): CB 32.380 32.380 31.882 0.498 RESID 755 (K): H 8.362 8.362 8.614 -0.252 RESID 756 (S): N 112.333 112.333 113.364 -1.031 RESID 756 (S): HA 4.287 4.287 4.312 -0.025 RESID 756 (S): CA 58.835 58.835 58.450 0.385 RESID 756 (S): CB 63.096 63.096 63.692 -0.596 RESID 756 (S): H 8.399 8.399 7.908 0.491 RESID 757 (L): N 125.918 125.918 125.483 0.435 RESID 757 (L): HA 3.909 3.909 4.069 -0.160 RESID 757 (L): CA 52.643 52.643 56.291 -3.648 RESID 757 (L): CB 41.585 41.585 41.253 0.332 RESID 757 (L): H 7.866 7.866 7.725 0.141 RESID 758 (D): N 119.829 119.829 127.136 -7.307 RESID 758 (D): HA 4.488 4.488 4.814 -0.326 RESID 758 (D): CA 51.833 51.833 53.298 -1.465 RESID 758 (D): CB 38.692 38.692 40.731 -2.039 RESID 758 (D): H 6.624 6.624 8.518 -1.894 RESID 759 (T): N 115.684 115.684 116.309 -0.625 RESID 759 (T): HA 4.620 4.620 4.407 0.213 RESID 759 (T): CA 59.935 59.935 61.078 -1.143 RESID 759 (T): CB 68.841 68.841 69.478 -0.637 RESID 759 (T): H 7.530 7.530 7.606 -0.076 RESID 760 (T): N 113.912 113.912 111.635 2.277 RESID 760 (T): HA 4.521 4.521 4.368 0.153 RESID 760 (T): CA 60.598 60.598 59.071 1.527 RESID 760 (T): CB 70.926 70.926 71.834 -0.908 RESID 760 (T): H 7.484 7.484 7.964 -0.480 RESID 761 (L): N 117.851 117.851 122.178 -4.327 RESID 761 (L): HA 3.487 3.487 3.429 0.058 RESID 761 (L): CA 53.645 53.645 54.411 -0.766 RESID 761 (L): CB 36.221 36.221 38.520 -2.300 RESID 761 (L): H 8.215 8.215 8.310 -0.095 RESID 762 (Q): N 125.685 125.685 121.572 4.113 RESID 762 (Q): HA 3.885 3.885 3.722 0.163 RESID 762 (Q): CA 59.688 59.688 57.949 1.740 RESID 762 (Q): CB 30.738 30.738 28.777 1.961 RESID 762 (Q): H 7.062 7.062 8.081 -1.019 RESID 763 (F): N 115.488 115.488 111.419 4.069 RESID 763 (F): HA 5.507 5.507 5.150 0.357 RESID 763 (F): CA 53.076 53.076 54.526 -1.450 RESID 763 (F): CB 40.964 40.964 39.467 1.497 RESID 763 (F): H 7.908 7.908 7.299 0.609 RESID 764 (P): HA 3.585 3.585 4.084 -0.499 RESID 764 (P): CA 62.683 62.683 62.145 0.538 RESID 764 (P): CB 32.426 32.426 31.724 0.702 RESID 765 (F): N 120.710 120.710 123.448 -2.738 RESID 765 (F): HA 4.102 4.102 4.131 -0.029 RESID 765 (F): CA 60.580 60.580 60.295 0.285 RESID 765 (F): CB 38.308 38.308 37.949 0.359 RESID 765 (F): H 8.268 8.268 9.472 -1.204 RESID 766 (K): N 119.510 119.510 117.776 1.734 RESID 766 (K): HA 3.914 3.914 3.310 0.604 RESID 766 (K): CA 56.842 56.842 56.974 -0.132 RESID 766 (K): CB 32.776 32.776 31.851 0.925 RESID 766 (K): H 6.766 6.766 7.273 -0.507 N HA C CA CB H RESID 663 (M): ----- -0.254 ----- -0.222 -0.774 ----- RESID 664 (Q): -0.789 -0.246 ----- 0.588 0.346 0.078 RESID 665 (D): 0.421 0.013 ----- 0.132 1.891 0.264 RESID 666 (L): 0.288 0.209 ----- -0.800 0.397 0.322 RESID 667 (S): -1.014 -0.276 ----- ----- 0.395 -0.047 RESID 668 (V): -1.705 0.075 ----- -1.656 -0.204 -0.632 RESID 669 (H): 0.329 -0.029 ----- 0.563 1.806 -0.624 RESID 670 (L): -2.450 -0.082 ----- -0.838 -0.714 0.415 RESID 671 (W): -4.267 0.017 ----- -1.976 4.531 -0.395 RESID 672 (Y): -0.189 0.060 ----- 1.217 -0.320 -0.955 RESID 673 (A): -1.051 -0.075 ----- -0.558 2.997 0.159 RESID 674 (G): -4.653 ----- ----- -0.827 ----- -1.968 RESID 675 (P): ----- 0.579 ----- -0.239 -0.248 ----- RESID 676 (M): 6.192 -0.380 ----- 3.066 1.435 -0.124 RESID 677 (E): 4.284 -0.248 ----- 1.809 -1.682 0.617 RESID 678 (R): 2.528 -0.421 ----- 0.784 0.560 0.356 RESID 679 (A): -2.099 -0.073 ----- 0.131 0.399 0.304 RESID 680 (G): -0.235 ----- ----- 0.673 ----- -0.977 RESID 681 (A): -1.170 0.150 ----- -0.706 0.475 -1.135 RESID 682 (E): -1.996 -0.274 ----- 0.822 -1.081 -0.864 RESID 683 (S): -4.078 -0.020 ----- ----- 0.160 -0.155 RESID 684 (I): -3.554 0.176 ----- -1.268 0.694 -0.077 RESID 685 (L): -3.223 0.214 ----- -2.715 2.219 -0.845 RESID 686 (A): 0.171 -0.325 ----- 1.565 0.504 -1.129 RESID 687 (N): -2.604 0.367 ----- -2.859 -0.543 0.294 RESID 688 (R): -1.395 0.118 ----- -4.304 -2.709 -0.587 RESID 689 (S): -0.078 -0.236 ----- 1.269 -0.532 0.343 RESID 690 (D): 0.511 0.106 ----- -0.370 0.187 0.216 RESID 691 (G): -5.790 ----- ----- 0.356 ----- 0.990 RESID 692 (T): -0.233 0.925 ----- -2.295 -1.501 0.128 RESID 693 (F): 3.908 0.164 ----- -0.677 1.843 -0.171 RESID 694 (L): 2.000 -0.236 ----- -1.925 2.513 -0.217 RESID 695 (V): 3.205 0.269 ----- 0.135 -1.823 -0.014 RESID 696 (R): 0.326 0.603 ----- -2.783 0.284 1.646 RESID 697 (Q): 3.307 ----- ----- ----- ----- -0.965 RESID 700 (K): ----- 0.679 ----- ----- ----- ----- RESID 705 (F): ----- 0.772 ----- -1.450 3.759 ----- RESID 706 (A): -3.200 0.024 ----- -0.381 -0.480 0.859 RESID 707 (I): -0.312 0.296 ----- -0.526 1.189 1.178 RESID 708 (S): 0.696 0.322 ----- 0.938 0.937 -0.634 RESID 709 (I): -3.296 0.479 ----- -2.131 1.071 0.032 RESID 710 (K): 2.045 -0.026 ----- -1.209 0.184 -0.894 RESID 711 (Y): 0.778 -0.262 ----- 2.647 -1.171 -0.303 RESID 712 (N): 2.043 -0.392 ----- 0.151 -0.493 -0.175 RESID 713 (V): 3.212 -0.103 ----- -0.441 0.162 -0.930 RESID 714 (E): 1.881 -0.228 ----- 0.609 -0.793 -0.106 RESID 715 (V): 1.102 -0.564 ----- 0.775 -3.094 -0.230 RESID 716 (K): 0.511 -0.372 ----- -1.740 -0.420 -0.307 RESID 717 (H): -6.732 -0.016 ----- -0.244 3.535 -0.453 RESID 718 (I): -1.330 0.111 ----- 1.273 2.587 1.373 RESID 719 (K): 3.461 ----- ----- ----- ----- 0.554 RESID 720 (I): ----- -0.139 ----- -0.092 -1.258 ----- RESID 721 (M): ----- -0.147 ----- -0.151 -1.298 ----- RESID 722 (T): 1.444 0.136 ----- -1.370 0.413 0.436 RESID 723 (A): 0.221 -0.090 ----- -0.467 1.059 -0.598 RESID 724 (E): -1.074 -0.503 ----- 1.536 -1.468 0.759 RESID 725 (G): -0.700 ----- ----- 0.071 ----- -0.125 RESID 726 (L): 1.849 -0.314 ----- 0.024 -1.141 0.187 RESID 727 (Y): 1.529 -0.698 ----- 0.802 -0.902 -0.764 RESID 728 (R): -0.275 0.227 ----- -0.009 1.109 -0.104 RESID 729 (I): -5.510 0.452 ----- 0.020 2.124 0.667 RESID 730 (T): -0.859 0.177 ----- -0.964 -0.079 0.408 RESID 731 (E): -6.184 -0.275 ----- -0.071 1.377 -0.271 RESID 732 (K): -2.268 -0.322 ----- 1.258 -0.397 0.390 RESID 733 (K): -1.122 -0.401 ----- 0.664 -1.802 -1.078 RESID 734 (A): 5.588 0.067 ----- -2.275 2.826 -0.359 RESID 735 (F): -4.699 -0.093 ----- -0.319 -0.120 -0.326 RESID 736 (R): -1.686 0.194 ----- -1.464 -0.926 0.051 RESID 737 (G): 0.994 ----- ----- 1.482 ----- -0.153 RESID 738 (L): -0.602 -0.354 ----- -1.228 0.828 -0.374 RESID 739 (T): -0.549 -0.435 ----- 0.024 -0.639 -0.361 RESID 740 (E): 1.217 -0.423 ----- 1.858 0.218 0.164 RESID 741 (L): 1.189 -0.494 ----- 2.307 0.267 -0.582 RESID 742 (V): -0.123 -0.428 ----- 1.095 1.028 -0.827 RESID 743 (E): -1.731 0.091 ----- 0.278 -0.023 0.536 RESID 744 (F): 0.385 -0.539 ----- 2.848 0.072 -0.093 RESID 745 (Y): -0.439 0.728 ----- 3.931 0.069 0.056 RESID 746 (Q): -0.160 0.553 ----- -0.956 1.976 0.285 RESID 747 (Q): 1.227 0.046 ----- -0.390 1.360 -0.637 RESID 748 (N): -0.475 -0.096 ----- -0.204 2.521 0.251 RESID 749 (S): -8.171 -0.364 ----- -1.167 -0.658 -0.423 RESID 750 (L): -0.871 0.476 ----- -0.818 1.393 -0.744 RESID 751 (K): 3.450 0.094 ----- -0.898 1.021 0.163 RESID 752 (D): -2.447 -0.012 ----- -0.375 0.117 -0.398 RESID 753 (C): -0.850 -0.260 ----- -1.913 -1.218 -0.311 RESID 754 (F): -1.302 0.298 ----- -3.098 1.443 -0.909 RESID 755 (K): -0.137 -0.083 ----- 0.296 0.498 -0.252 RESID 756 (S): -1.031 -0.025 ----- 0.385 -0.596 0.491 RESID 757 (L): 0.435 -0.160 ----- -3.648 0.332 0.141 RESID 758 (D): -7.307 -0.326 ----- -1.465 -2.039 -1.894 RESID 759 (T): -0.625 0.213 ----- -1.143 -0.637 -0.076 RESID 760 (T): 2.277 0.153 ----- 1.527 -0.908 -0.480 RESID 761 (L): -4.327 0.058 ----- -0.766 -2.300 -0.095 RESID 762 (Q): 4.113 0.163 ----- 1.740 1.961 -1.019 RESID 763 (F): 4.069 0.357 ----- -1.450 1.497 0.609 RESID 764 (P): ----- -0.499 ----- 0.538 0.702 ----- RESID 765 (F): -2.738 -0.029 ----- 0.285 0.359 -1.204 RESID 766 (K): 1.734 0.604 ----- -0.132 0.925 -0.507 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 91 Average Difference: 0.448 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 100 Average Difference: -0.008 +/- 0.350 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: 1.465 ppm Count: 94 Average Difference: 0.214 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 91 Average Difference: -0.303 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 91 Average Difference: 0.167 +/- 0.639 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.452 0.174 RESID 662 (H): CA 56.778 56.778 54.638 2.140 RESID 662 (H): CB 31.154 31.154 27.515 3.639 RESID 663 (M): HA 4.393 4.393 4.507 -0.114 RESID 663 (M): CA 55.716 55.716 55.074 0.642 RESID 663 (M): CB 32.531 32.531 33.297 -0.766 RESID 664 (Q): N 121.461 121.461 118.757 2.704 RESID 664 (Q): HA 4.194 4.194 4.314 -0.120 RESID 664 (Q): CA 56.303 56.303 58.327 -2.024 RESID 664 (Q): CB 29.487 29.487 28.881 0.606 RESID 664 (Q): H 8.347 8.347 8.773 -0.426 RESID 665 (D): N 121.497 121.497 121.625 -0.128 RESID 665 (D): HA 4.498 4.498 4.412 0.086 RESID 665 (D): CA 54.025 54.025 54.444 -0.419 RESID 665 (D): CB 40.688 40.688 38.197 2.491 RESID 665 (D): H 8.265 8.265 8.747 -0.482 RESID 666 (L): N 123.706 123.706 121.475 2.231 RESID 666 (L): HA 3.897 3.897 3.647 0.250 RESID 666 (L): CA 55.680 55.680 56.659 -0.979 RESID 666 (L): CB 40.822 40.822 40.868 -0.046 RESID 666 (L): H 8.092 8.092 8.580 -0.488 RESID 667 (S): N 111.906 111.906 114.391 -2.485 RESID 667 (S): HA 4.138 4.138 4.246 -0.108 RESID 667 (S): CB 63.099 63.099 62.661 0.438 RESID 667 (S): H 7.959 7.959 8.084 -0.125 RESID 668 (V): N 114.510 114.510 115.276 -0.766 RESID 668 (V): HA 3.809 3.809 3.844 -0.035 RESID 668 (V): CA 62.152 62.152 63.221 -1.069 RESID 668 (V): CB 31.112 31.112 31.277 -0.165 RESID 668 (V): H 6.671 6.671 7.080 -0.409 RESID 669 (H): N 120.261 120.261 120.013 0.248 RESID 669 (H): HA 4.240 4.240 4.353 -0.113 RESID 669 (H): CA 55.665 55.665 54.749 0.916 RESID 669 (H): CB 29.748 29.748 28.634 1.114 RESID 669 (H): H 7.210 7.210 7.996 -0.786 RESID 670 (L): N 123.545 123.545 126.247 -2.702 RESID 670 (L): HA 3.874 3.874 4.001 -0.127 RESID 670 (L): CA 56.523 56.523 56.953 -0.430 RESID 670 (L): CB 41.324 41.324 41.996 -0.672 RESID 670 (L): H 9.109 9.109 8.841 0.268 RESID 671 (W): N 107.363 107.363 112.161 -4.798 RESID 671 (W): HA 4.707 4.707 4.685 0.022 RESID 671 (W): CA 53.017 53.017 54.897 -1.880 RESID 671 (W): CB 32.982 32.982 28.340 4.642 RESID 671 (W): H 6.363 6.363 6.939 -0.576 RESID 672 (Y): N 122.656 122.656 122.528 0.128 RESID 672 (Y): HA 5.119 5.119 4.843 0.276 RESID 672 (Y): CA 59.397 59.397 59.298 0.098 RESID 672 (Y): CB 38.439 38.439 38.041 0.398 RESID 672 (Y): H 7.470 7.470 8.131 -0.661 RESID 673 (A): N 129.734 129.734 128.766 0.968 RESID 673 (A): HA 4.564 4.564 4.681 -0.117 RESID 673 (A): CA 51.387 51.387 51.434 -0.047 RESID 673 (A): CB 22.093 22.093 20.145 1.948 RESID 673 (A): H 9.121 9.121 9.073 0.048 RESID 674 (G): N 103.472 103.472 109.043 -5.571 RESID 674 (G): CA 44.938 44.938 47.491 -2.553 RESID 674 (G): H 5.211 5.211 7.575 -2.364 RESID 675 (P): HA 5.039 5.039 4.327 0.712 RESID 675 (P): CA 62.400 62.400 63.729 -1.329 RESID 675 (P): CB 30.129 30.129 31.862 -1.733 RESID 676 (M): N 126.281 126.281 120.296 5.985 RESID 676 (M): HA 4.179 4.179 4.223 -0.044 RESID 676 (M): CA 56.351 56.351 56.615 -0.265 RESID 676 (M): CB 35.743 35.743 34.142 1.601 RESID 676 (M): H 8.089 8.089 8.339 -0.250 RESID 677 (E): N 126.079 126.079 123.100 2.979 RESID 677 (E): HA 4.341 4.341 4.588 -0.247 RESID 677 (E): CA 55.731 55.731 55.237 0.494 RESID 677 (E): CB 30.559 30.559 31.820 -1.262 RESID 677 (E): H 8.747 8.747 8.625 0.122 RESID 678 (R): N 124.055 124.055 120.751 3.304 RESID 678 (R): HA 3.251 3.251 3.750 -0.499 RESID 678 (R): CA 60.814 60.814 59.391 1.423 RESID 678 (R): CB 29.983 29.983 29.262 0.720 RESID 678 (R): H 9.104 9.104 8.657 0.447 RESID 679 (A): N 118.664 118.664 119.575 -0.911 RESID 679 (A): HA 4.006 4.006 4.110 -0.104 RESID 679 (A): CA 55.179 55.179 55.176 0.003 RESID 679 (A): CB 18.103 18.103 18.092 0.011 RESID 679 (A): H 8.714 8.714 8.162 0.552 RESID 680 (G): N 106.394 106.394 106.592 -0.198 RESID 680 (G): CA 46.816 46.816 46.522 0.294 RESID 680 (G): H 7.243 7.243 7.731 -0.488 RESID 681 (A): N 124.684 124.684 125.728 -1.044 RESID 681 (A): HA 3.963 3.963 3.788 0.175 RESID 681 (A): CA 54.544 54.544 55.184 -0.641 RESID 681 (A): CB 18.889 18.889 18.407 0.482 RESID 681 (A): H 7.596 7.596 8.638 -1.042 RESID 682 (E): N 115.855 115.855 118.236 -2.381 RESID 682 (E): HA 3.727 3.727 3.970 -0.243 RESID 682 (E): CA 60.292 60.292 59.459 0.833 RESID 682 (E): CB 28.244 28.244 29.315 -1.071 RESID 682 (E): H 8.235 8.235 8.952 -0.717 RESID 683 (S): N 112.970 112.970 116.871 -3.901 RESID 683 (S): HA 4.185 4.185 4.185 0.000 RESID 683 (S): CB 62.858 62.858 62.750 0.108 RESID 683 (S): H 7.761 7.761 8.233 -0.472 RESID 684 (I): N 119.799 119.799 123.322 -3.523 RESID 684 (I): HA 3.937 3.937 3.850 0.087 RESID 684 (I): CA 63.728 63.728 65.179 -1.451 RESID 684 (I): CB 38.472 38.472 37.879 0.593 RESID 684 (I): H 7.537 7.537 7.525 0.012 RESID 685 (L): N 117.098 117.098 120.205 -3.107 RESID 685 (L): HA 4.145 4.145 3.972 0.173 RESID 685 (L): CA 55.314 55.314 57.895 -2.581 RESID 685 (L): CB 43.547 43.547 41.659 1.888 RESID 685 (L): H 7.456 7.456 8.255 -0.799 RESID 686 (A): N 121.254 121.254 118.767 2.487 RESID 686 (A): HA 3.717 3.717 4.045 -0.328 RESID 686 (A): CA 56.446 56.446 54.684 1.762 RESID 686 (A): CB 18.792 18.792 18.724 0.068 RESID 686 (A): H 7.567 7.567 8.416 -0.849 RESID 687 (N): N 112.860 112.860 116.539 -3.679 RESID 687 (N): HA 4.972 4.972 4.570 0.402 RESID 687 (N): CA 52.045 52.045 54.841 -2.796 RESID 687 (N): CB 38.406 38.406 39.038 -0.632 RESID 687 (N): H 8.476 8.476 8.053 0.423 RESID 688 (R): N 117.676 117.676 119.878 -2.202 RESID 688 (R): HA 4.595 4.595 4.428 0.167 RESID 688 (R): CA 52.016 52.016 56.282 -4.266 RESID 688 (R): CB 29.096 29.096 31.190 -2.094 RESID 688 (R): H 7.283 7.283 7.982 -0.699 RESID 689 (S): N 114.481 114.481 113.338 1.143 RESID 689 (S): HA 4.345 4.345 4.523 -0.178 RESID 689 (S): CA 58.465 58.465 57.630 0.835 RESID 689 (S): CB 64.373 64.373 64.363 0.010 RESID 689 (S): H 8.444 8.444 8.405 0.039 RESID 690 (D): N 125.581 125.581 122.420 3.161 RESID 690 (D): HA 4.453 4.453 4.414 0.039 RESID 690 (D): CA 56.303 56.303 57.092 -0.789 RESID 690 (D): CB 40.748 40.748 40.942 -0.194 RESID 690 (D): H 8.959 8.959 8.645 0.314 RESID 691 (G): N 108.240 108.240 113.924 -5.684 RESID 691 (G): CA 45.159 45.159 44.760 0.399 RESID 691 (G): H 9.595 9.595 8.758 0.837 RESID 692 (T): N 120.797 120.797 120.726 0.071 RESID 692 (T): HA 5.816 5.816 4.948 0.868 RESID 692 (T): CA 63.419 63.419 65.849 -2.430 RESID 692 (T): CB 67.888 67.888 69.525 -1.637 RESID 692 (T): H 8.243 8.243 7.747 0.496 RESID 693 (F): N 124.100 124.100 120.786 3.314 RESID 693 (F): HA 6.022 6.022 5.852 0.170 RESID 693 (F): CA 55.149 55.149 55.680 -0.531 RESID 693 (F): CB 45.023 45.023 42.757 2.266 RESID 693 (F): H 8.981 8.981 9.113 -0.132 RESID 694 (L): N 115.868 115.868 113.398 2.470 RESID 694 (L): HA 5.092 5.092 5.379 -0.287 RESID 694 (L): CA 53.134 53.134 55.008 -1.874 RESID 694 (L): CB 47.132 47.132 45.108 2.024 RESID 694 (L): H 9.078 9.078 9.185 -0.107 RESID 695 (V): N 120.878 120.878 117.807 3.071 RESID 695 (V): HA 5.267 5.267 5.098 0.169 RESID 695 (V): CA 61.052 61.052 60.551 0.501 RESID 695 (V): CB 34.126 34.126 35.846 -1.720 RESID 695 (V): H 9.186 9.186 9.346 -0.160 RESID 696 (R): N 122.571 122.571 124.791 -2.220 RESID 696 (R): HA 5.309 5.309 4.940 0.369 RESID 696 (R): CA 51.608 51.608 53.584 -1.976 RESID 696 (R): CB 33.983 33.983 33.443 0.540 RESID 696 (R): H 9.578 9.578 8.259 1.319 RESID 697 (Q): N 124.563 124.563 120.589 3.974 RESID 697 (Q): H 7.978 7.978 9.017 -1.039 RESID 700 (K): HA 4.565 4.565 4.638 -0.073 RESID 705 (F): HA 5.578 5.578 5.568 0.010 RESID 705 (F): CA 56.172 56.172 54.699 1.473 RESID 705 (F): CB 44.939 44.939 39.829 5.110 RESID 706 (A): N 120.633 120.633 125.239 -4.606 RESID 706 (A): HA 5.298 5.298 5.214 0.084 RESID 706 (A): CA 51.199 51.199 51.573 -0.374 RESID 706 (A): CB 22.244 22.244 22.849 -0.605 RESID 706 (A): H 9.443 9.443 8.297 1.146 RESID 707 (I): N 120.657 120.657 121.421 -0.764 RESID 707 (I): HA 5.046 5.046 4.819 0.227 RESID 707 (I): CA 60.110 60.110 60.522 -0.412 RESID 707 (I): CB 41.247 41.247 39.599 1.648 RESID 707 (I): H 9.539 9.539 8.244 1.295 RESID 708 (S): N 123.520 123.520 123.852 -0.332 RESID 708 (S): HA 5.572 5.572 5.251 0.321 RESID 708 (S): CA 58.172 58.172 57.805 0.367 RESID 708 (S): CB 65.215 65.215 64.104 1.111 RESID 708 (S): H 8.974 8.974 9.490 -0.516 RESID 709 (I): N 122.341 122.341 125.615 -3.274 RESID 709 (I): HA 5.199 5.199 4.811 0.388 RESID 709 (I): CA 57.953 57.953 59.875 -1.922 RESID 709 (I): CB 42.742 42.742 41.813 0.929 RESID 709 (I): H 8.967 8.967 9.204 -0.237 RESID 710 (K): N 129.170 129.170 126.463 2.707 RESID 710 (K): HA 4.652 4.652 4.786 -0.134 RESID 710 (K): CA 54.455 54.455 55.416 -0.961 RESID 710 (K): CB 33.131 33.131 33.218 -0.087 RESID 710 (K): H 8.526 8.526 9.393 -0.867 RESID 711 (Y): N 129.258 129.258 128.755 0.503 RESID 711 (Y): HA 4.423 4.423 4.703 -0.280 RESID 711 (Y): CA 59.607 59.607 57.185 2.422 RESID 711 (Y): CB 40.762 40.762 42.357 -1.595 RESID 711 (Y): H 9.101 9.101 9.534 -0.433 RESID 712 (N): N 128.098 128.098 126.054 2.044 RESID 712 (N): HA 4.038 4.038 4.512 -0.474 RESID 712 (N): CA 54.240 54.240 54.724 -0.484 RESID 712 (N): CB 36.737 36.737 37.059 -0.322 RESID 712 (N): H 8.922 8.922 9.103 -0.181 RESID 713 (V): N 114.027 114.027 108.662 5.365 RESID 713 (V): HA 3.607 3.607 3.726 -0.119 RESID 713 (V): CA 63.957 63.957 64.448 -0.491 RESID 713 (V): CB 31.371 31.371 31.059 0.312 RESID 713 (V): H 8.642 8.642 9.500 -0.858 RESID 714 (E): N 119.360 119.360 118.996 0.364 RESID 714 (E): HA 4.519 4.519 4.780 -0.261 RESID 714 (E): CA 54.795 54.795 53.949 0.846 RESID 714 (E): CB 33.523 33.523 34.356 -0.833 RESID 714 (E): H 7.630 7.630 7.900 -0.270 RESID 715 (V): N 120.212 120.212 119.791 0.421 RESID 715 (V): HA 4.358 4.358 4.934 -0.576 RESID 715 (V): CA 61.662 61.662 60.901 0.761 RESID 715 (V): CB 31.963 31.963 34.520 -2.557 RESID 715 (V): H 8.328 8.328 8.512 -0.184 RESID 716 (K): N 125.947 125.947 125.297 0.650 RESID 716 (K): HA 4.309 4.309 4.713 -0.404 RESID 716 (K): CA 52.971 52.971 54.669 -1.698 RESID 716 (K): CB 34.121 34.121 35.007 -0.886 RESID 716 (K): H 8.765 8.765 9.180 -0.415 RESID 717 (H): N 118.931 118.931 125.351 -6.420 RESID 717 (H): HA 5.655 5.655 5.648 0.007 RESID 717 (H): CA 54.412 54.412 54.643 -0.231 RESID 717 (H): CB 34.050 34.050 30.968 3.082 RESID 717 (H): H 8.353 8.353 8.858 -0.505 RESID 718 (I): N 125.077 125.077 126.030 -0.953 RESID 718 (I): HA 4.460 4.460 4.332 0.128 RESID 718 (I): CA 59.723 59.723 58.307 1.416 RESID 718 (I): CB 42.756 42.756 40.297 2.459 RESID 718 (I): H 9.803 9.803 8.411 1.392 RESID 719 (K): N 129.076 129.076 126.291 2.785 RESID 719 (K): H 9.011 9.011 8.448 0.563 RESID 720 (I): HA 4.437 4.437 4.606 -0.169 RESID 720 (I): CA 60.639 60.639 61.015 -0.376 RESID 720 (I): CB 38.204 38.204 40.068 -1.864 RESID 721 (M): HA 4.645 4.645 4.924 -0.279 RESID 721 (M): CA 55.188 55.188 54.569 0.619 RESID 721 (M): CB 34.335 34.335 36.301 -1.966 RESID 722 (T): N 112.877 112.877 112.703 0.174 RESID 722 (T): HA 5.052 5.052 4.907 0.144 RESID 722 (T): CA 59.653 59.653 61.041 -1.388 RESID 722 (T): CB 70.455 70.455 70.045 0.410 RESID 722 (T): H 8.551 8.551 8.166 0.385 RESID 723 (A): N 125.685 125.685 128.061 -2.376 RESID 723 (A): HA 4.291 4.291 4.425 -0.134 RESID 723 (A): CA 52.937 52.937 53.381 -0.444 RESID 723 (A): CB 20.204 20.204 18.994 1.210 RESID 723 (A): H 7.653 7.653 8.041 -0.388 RESID 724 (E): N 119.015 119.015 122.760 -3.745 RESID 724 (E): HA 3.844 3.844 4.218 -0.374 RESID 724 (E): CA 56.983 56.983 55.359 1.623 RESID 724 (E): CB 27.491 27.491 27.121 0.370 RESID 724 (E): H 9.128 9.128 8.506 0.622 RESID 725 (G): N 105.451 105.451 106.041 -0.590 RESID 725 (G): CA 45.605 45.605 46.120 -0.515 RESID 725 (G): H 8.327 8.327 8.684 -0.357 RESID 726 (L): N 119.657 119.657 118.442 1.215 RESID 726 (L): HA 4.896 4.896 5.364 -0.468 RESID 726 (L): CA 53.042 53.042 52.762 0.280 RESID 726 (L): CB 44.321 44.321 46.351 -2.030 RESID 726 (L): H 7.327 7.327 7.321 0.006 RESID 727 (Y): N 120.023 120.023 118.607 1.416 RESID 727 (Y): HA 5.072 5.072 5.521 -0.450 RESID 727 (Y): CA 57.129 57.129 56.427 0.702 RESID 727 (Y): CB 40.985 40.985 41.586 -0.601 RESID 727 (Y): H 9.042 9.042 9.739 -0.697 RESID 728 (R): N 118.994 118.994 120.704 -1.710 RESID 728 (R): HA 5.158 5.158 4.940 0.218 RESID 728 (R): CA 55.679 55.679 55.292 0.387 RESID 728 (R): CB 33.960 33.960 33.139 0.821 RESID 728 (R): H 8.972 8.972 9.148 -0.176 RESID 729 (I): N 113.700 113.700 118.610 -4.910 RESID 729 (I): HA 4.863 4.863 4.381 0.482 RESID 729 (I): CA 61.842 61.842 61.687 0.155 RESID 729 (I): CB 39.840 39.840 37.364 2.476 RESID 729 (I): H 9.669 9.669 9.009 0.660 RESID 730 (T): N 113.976 113.976 114.000 -0.024 RESID 730 (T): HA 4.645 4.645 4.444 0.201 RESID 730 (T): CA 59.136 59.136 60.023 -0.887 RESID 730 (T): CB 70.647 70.647 71.366 -0.719 RESID 730 (T): H 8.034 8.034 7.549 0.485 RESID 731 (E): N 120.630 120.630 124.980 -4.350 RESID 731 (E): HA 3.945 3.945 4.244 -0.299 RESID 731 (E): CA 58.559 58.559 58.778 -0.219 RESID 731 (E): CB 29.531 29.531 28.141 1.390 RESID 731 (E): H 8.713 8.713 8.927 -0.214 RESID 732 (K): N 114.912 114.912 117.356 -2.444 RESID 732 (K): HA 4.026 4.026 4.347 -0.321 RESID 732 (K): CA 57.421 57.421 56.281 1.140 RESID 732 (K): CB 33.066 33.066 33.380 -0.314 RESID 732 (K): H 7.920 7.920 7.747 0.173 RESID 733 (K): N 118.992 118.992 119.225 -0.233 RESID 733 (K): HA 4.194 4.194 4.605 -0.411 RESID 733 (K): CA 55.184 55.184 54.987 0.197 RESID 733 (K): CB 34.592 34.592 36.131 -1.539 RESID 733 (K): H 6.907 6.907 7.696 -0.789 RESID 734 (A): N 127.126 127.126 121.351 5.775 RESID 734 (A): HA 4.963 4.963 4.643 0.320 RESID 734 (A): CA 50.034 50.034 52.395 -2.361 RESID 734 (A): CB 23.130 23.130 20.330 2.800 RESID 734 (A): H 8.011 8.011 8.374 -0.363 RESID 735 (F): N 116.985 116.985 121.150 -4.165 RESID 735 (F): HA 4.757 4.757 4.746 0.011 RESID 735 (F): CA 56.854 56.854 56.590 0.264 RESID 735 (F): CB 43.677 43.677 42.872 0.805 RESID 735 (F): H 9.112 9.112 9.464 -0.352 RESID 736 (R): N 119.495 119.495 120.631 -1.136 RESID 736 (R): HA 4.501 4.501 4.343 0.158 RESID 736 (R): CA 56.994 56.994 57.220 -0.226 RESID 736 (R): CB 30.134 30.134 30.943 -0.809 RESID 736 (R): H 9.105 9.105 8.829 0.276 RESID 737 (G): N 104.035 104.035 102.922 1.113 RESID 737 (G): CA 44.803 44.803 43.892 0.912 RESID 737 (G): H 7.145 7.145 7.469 -0.324 RESID 738 (L): N 120.978 120.978 122.740 -1.762 RESID 738 (L): HA 3.375 3.375 3.759 -0.384 RESID 738 (L): CA 57.113 57.113 58.541 -1.428 RESID 738 (L): CB 42.102 42.102 41.560 0.542 RESID 738 (L): H 7.856 7.856 8.520 -0.664 RESID 739 (T): N 112.335 112.335 113.835 -1.500 RESID 739 (T): HA 3.575 3.575 4.032 -0.457 RESID 739 (T): CA 66.466 66.466 66.733 -0.267 RESID 739 (T): CB 67.415 67.415 68.494 -1.079 RESID 739 (T): H 8.128 8.128 8.724 -0.596 RESID 740 (E): N 121.095 121.095 119.743 1.352 RESID 740 (E): HA 3.825 3.825 4.323 -0.498 RESID 740 (E): CA 60.108 60.108 58.114 1.994 RESID 740 (E): CB 29.568 29.568 29.122 0.446 RESID 740 (E): H 8.132 8.132 8.029 0.103 RESID 741 (L): N 121.776 121.776 120.452 1.324 RESID 741 (L): HA 2.008 2.008 2.797 -0.789 RESID 741 (L): CA 58.593 58.593 56.284 2.309 RESID 741 (L): CB 41.953 41.953 41.961 -0.008 RESID 741 (L): H 6.767 6.767 7.503 -0.736 RESID 742 (V): N 119.301 119.301 119.659 -0.358 RESID 742 (V): HA 2.721 2.721 3.077 -0.356 RESID 742 (V): CA 66.924 66.924 66.886 0.038 RESID 742 (V): CB 31.237 31.237 30.427 0.810 RESID 742 (V): H 7.691 7.691 8.603 -0.912 RESID 743 (E): N 116.248 116.248 117.683 -1.435 RESID 743 (E): HA 4.054 4.054 3.949 0.105 RESID 743 (E): CA 59.061 59.061 58.752 0.309 RESID 743 (E): CB 29.409 29.409 29.279 0.130 RESID 743 (E): H 8.176 8.176 7.765 0.411 RESID 744 (F): N 119.391 119.391 119.255 0.136 RESID 744 (F): HA 3.894 3.894 4.370 -0.476 RESID 744 (F): CA 62.586 62.586 59.746 2.840 RESID 744 (F): CB 39.875 39.875 39.641 0.234 RESID 744 (F): H 7.567 7.567 7.705 -0.138 RESID 745 (Y): N 117.678 117.678 118.250 -0.572 RESID 745 (Y): HA 4.979 4.979 4.246 0.733 RESID 745 (Y): CA 60.938 60.938 57.223 3.715 RESID 745 (Y): CB 36.848 36.848 36.596 0.252 RESID 745 (Y): H 7.527 7.527 7.795 -0.268 RESID 746 (Q): N 118.450 118.450 118.603 -0.153 RESID 746 (Q): HA 4.331 4.331 3.816 0.515 RESID 746 (Q): CA 58.212 58.212 59.062 -0.850 RESID 746 (Q): CB 30.218 30.218 28.320 1.898 RESID 746 (Q): H 7.884 7.884 7.624 0.260 RESID 747 (Q): N 114.603 114.603 113.243 1.360 RESID 747 (Q): HA 4.261 4.261 4.283 -0.022 RESID 747 (Q): CA 55.356 55.356 55.294 0.062 RESID 747 (Q): CB 30.837 30.837 29.905 0.932 RESID 747 (Q): H 6.870 6.870 7.389 -0.519 RESID 748 (N): N 119.068 119.068 119.545 -0.477 RESID 748 (N): HA 4.452 4.452 4.505 -0.053 RESID 748 (N): CA 52.094 52.094 52.165 -0.071 RESID 748 (N): CB 41.310 41.310 38.607 2.703 RESID 748 (N): H 7.448 7.448 7.306 0.142 RESID 749 (S): N 111.498 111.498 120.047 -8.549 RESID 749 (S): HA 3.732 3.732 4.071 -0.339 RESID 749 (S): CA 58.103 58.103 59.224 -1.121 RESID 749 (S): CB 62.795 62.795 63.413 -0.618 RESID 749 (S): H 8.194 8.194 8.662 -0.468 RESID 750 (L): N 126.044 126.044 127.360 -1.316 RESID 750 (L): HA 4.173 4.173 3.576 0.597 RESID 750 (L): CA 57.145 57.145 58.217 -1.072 RESID 750 (L): CB 42.533 42.533 41.164 1.369 RESID 750 (L): H 8.367 8.367 9.211 -0.844 RESID 751 (K): N 121.037 121.037 117.380 3.657 RESID 751 (K): HA 4.225 4.225 4.136 0.089 RESID 751 (K): CA 57.833 57.833 58.530 -0.697 RESID 751 (K): CB 32.158 32.158 31.317 0.841 RESID 751 (K): H 8.329 8.329 8.176 0.153 RESID 752 (D): N 116.351 116.351 119.581 -3.230 RESID 752 (D): HA 4.387 4.387 4.389 -0.002 RESID 752 (D): CA 55.980 55.980 56.829 -0.849 RESID 752 (D): CB 41.000 41.000 41.337 -0.337 RESID 752 (D): H 7.246 7.246 7.616 -0.370 RESID 753 (C): N 115.599 115.599 116.598 -0.999 RESID 753 (C): HA 4.258 4.258 4.555 -0.297 RESID 753 (C): CA 59.020 59.020 61.012 -1.992 RESID 753 (C): CB 29.603 29.603 30.629 -1.026 RESID 753 (C): H 7.923 7.923 8.291 -0.368 RESID 754 (F): N 118.650 118.650 119.550 -0.900 RESID 754 (F): HA 4.703 4.703 4.355 0.348 RESID 754 (F): CA 56.359 56.359 58.948 -2.589 RESID 754 (F): CB 40.918 40.918 39.520 1.398 RESID 754 (F): H 8.064 8.064 8.710 -0.646 RESID 755 (K): N 122.591 122.591 122.811 -0.220 RESID 755 (K): HA 4.128 4.128 4.235 -0.107 RESID 755 (K): CA 58.951 58.951 58.555 0.396 RESID 755 (K): CB 32.380 32.380 31.734 0.646 RESID 755 (K): H 8.362 8.362 8.570 -0.208 RESID 756 (S): N 112.333 112.333 113.479 -1.146 RESID 756 (S): HA 4.287 4.287 4.337 -0.050 RESID 756 (S): CA 58.835 58.835 58.883 -0.048 RESID 756 (S): CB 63.096 63.096 63.639 -0.543 RESID 756 (S): H 8.399 8.399 8.006 0.393 RESID 757 (L): N 125.918 125.918 125.388 0.530 RESID 757 (L): HA 3.909 3.909 4.069 -0.160 RESID 757 (L): CA 52.643 52.643 55.859 -3.216 RESID 757 (L): CB 41.585 41.585 40.876 0.709 RESID 757 (L): H 7.866 7.866 7.841 0.025 RESID 758 (D): N 119.829 119.829 127.541 -7.712 RESID 758 (D): HA 4.488 4.488 4.850 -0.362 RESID 758 (D): CA 51.833 51.833 53.066 -1.233 RESID 758 (D): CB 38.692 38.692 40.942 -2.250 RESID 758 (D): H 6.624 6.624 8.347 -1.723 RESID 759 (T): N 115.684 115.684 116.485 -0.801 RESID 759 (T): HA 4.620 4.620 4.406 0.214 RESID 759 (T): CA 59.935 59.935 61.101 -1.166 RESID 759 (T): CB 68.841 68.841 69.646 -0.805 RESID 759 (T): H 7.530 7.530 7.567 -0.037 RESID 760 (T): N 113.912 113.912 112.201 1.711 RESID 760 (T): HA 4.521 4.521 4.440 0.081 RESID 760 (T): CA 60.598 60.598 58.997 1.601 RESID 760 (T): CB 70.926 70.926 71.866 -0.940 RESID 760 (T): H 7.484 7.484 7.966 -0.482 RESID 761 (L): N 117.851 117.851 122.164 -4.313 RESID 761 (L): HA 3.487 3.487 3.508 -0.021 RESID 761 (L): CA 53.645 53.645 54.495 -0.850 RESID 761 (L): CB 36.221 36.221 38.479 -2.258 RESID 761 (L): H 8.215 8.215 8.073 0.142 RESID 762 (Q): N 125.685 125.685 121.786 3.899 RESID 762 (Q): HA 3.885 3.885 3.750 0.135 RESID 762 (Q): CA 59.688 59.688 57.992 1.696 RESID 762 (Q): CB 30.738 30.738 28.848 1.890 RESID 762 (Q): H 7.062 7.062 8.043 -0.981 RESID 763 (F): N 115.488 115.488 111.015 4.473 RESID 763 (F): HA 5.507 5.507 5.157 0.350 RESID 763 (F): CA 53.076 53.076 54.438 -1.362 RESID 763 (F): CB 40.964 40.964 39.455 1.509 RESID 763 (F): H 7.908 7.908 7.266 0.642 RESID 764 (P): HA 3.585 3.585 4.261 -0.676 RESID 764 (P): CA 62.683 62.683 61.999 0.684 RESID 764 (P): CB 32.426 32.426 32.212 0.214 RESID 765 (F): N 120.710 120.710 121.068 -0.358 RESID 765 (F): HA 4.102 4.102 4.318 -0.216 RESID 765 (F): CA 60.580 60.580 59.827 0.753 RESID 765 (F): CB 38.308 38.308 38.190 0.118 RESID 765 (F): H 8.268 8.268 9.108 -0.840 RESID 766 (K): N 119.510 119.510 117.139 2.371 RESID 766 (K): HA 3.914 3.914 3.618 0.296 RESID 766 (K): CA 56.842 56.842 56.569 0.273 RESID 766 (K): CB 32.776 32.776 31.978 0.798 RESID 766 (K): H 6.766 6.766 7.498 -0.732 N HA C CA CB H RESID 663 (M): ----- -0.114 ----- 0.642 -0.766 ----- RESID 664 (Q): 2.704 -0.120 ----- -2.024 0.606 -0.426 RESID 665 (D): -0.128 0.086 ----- -0.419 2.491 -0.482 RESID 666 (L): 2.231 0.250 ----- -0.979 -0.046 -0.488 RESID 667 (S): -2.485 -0.108 ----- ----- 0.438 -0.125 RESID 668 (V): -0.766 -0.035 ----- -1.069 -0.165 -0.409 RESID 669 (H): 0.248 -0.113 ----- 0.916 1.114 -0.786 RESID 670 (L): -2.702 -0.127 ----- -0.430 -0.672 0.268 RESID 671 (W): -4.798 0.022 ----- -1.880 4.642 -0.576 RESID 672 (Y): 0.128 0.276 ----- 0.098 0.398 -0.661 RESID 673 (A): 0.968 -0.117 ----- -0.047 1.948 0.048 RESID 674 (G): -5.571 ----- ----- -2.553 ----- -2.364 RESID 675 (P): ----- 0.712 ----- -1.329 -1.733 ----- RESID 676 (M): 5.985 -0.044 ----- -0.265 1.601 -0.250 RESID 677 (E): 2.979 -0.247 ----- 0.494 -1.262 0.122 RESID 678 (R): 3.304 -0.499 ----- 1.423 0.720 0.447 RESID 679 (A): -0.911 -0.104 ----- 0.003 0.011 0.552 RESID 680 (G): -0.198 ----- ----- 0.294 ----- -0.488 RESID 681 (A): -1.044 0.175 ----- -0.641 0.482 -1.042 RESID 682 (E): -2.381 -0.243 ----- 0.833 -1.071 -0.717 RESID 683 (S): -3.901 0.000 ----- ----- 0.108 -0.472 RESID 684 (I): -3.523 0.087 ----- -1.451 0.593 0.012 RESID 685 (L): -3.107 0.173 ----- -2.581 1.888 -0.799 RESID 686 (A): 2.487 -0.328 ----- 1.762 0.068 -0.849 RESID 687 (N): -3.679 0.402 ----- -2.796 -0.632 0.423 RESID 688 (R): -2.202 0.167 ----- -4.266 -2.094 -0.699 RESID 689 (S): 1.143 -0.178 ----- 0.835 0.010 0.039 RESID 690 (D): 3.161 0.039 ----- -0.789 -0.194 0.314 RESID 691 (G): -5.684 ----- ----- 0.399 ----- 0.837 RESID 692 (T): 0.071 0.868 ----- -2.430 -1.637 0.496 RESID 693 (F): 3.314 0.170 ----- -0.531 2.266 -0.132 RESID 694 (L): 2.470 -0.287 ----- -1.874 2.024 -0.107 RESID 695 (V): 3.071 0.169 ----- 0.501 -1.720 -0.160 RESID 696 (R): -2.220 0.369 ----- -1.976 0.540 1.319 RESID 697 (Q): 3.974 ----- ----- ----- ----- -1.039 RESID 700 (K): ----- -0.073 ----- ----- ----- ----- RESID 705 (F): ----- 0.010 ----- 1.473 5.110 ----- RESID 706 (A): -4.606 0.084 ----- -0.374 -0.605 1.146 RESID 707 (I): -0.764 0.227 ----- -0.412 1.648 1.295 RESID 708 (S): -0.332 0.321 ----- 0.367 1.111 -0.516 RESID 709 (I): -3.274 0.388 ----- -1.922 0.929 -0.237 RESID 710 (K): 2.707 -0.134 ----- -0.961 -0.087 -0.867 RESID 711 (Y): 0.503 -0.280 ----- 2.422 -1.595 -0.433 RESID 712 (N): 2.044 -0.474 ----- -0.484 -0.322 -0.181 RESID 713 (V): 5.365 -0.119 ----- -0.491 0.312 -0.858 RESID 714 (E): 0.364 -0.261 ----- 0.846 -0.833 -0.270 RESID 715 (V): 0.421 -0.576 ----- 0.761 -2.557 -0.184 RESID 716 (K): 0.650 -0.404 ----- -1.698 -0.886 -0.415 RESID 717 (H): -6.420 0.007 ----- -0.231 3.082 -0.505 RESID 718 (I): -0.953 0.128 ----- 1.416 2.459 1.392 RESID 719 (K): 2.785 ----- ----- ----- ----- 0.563 RESID 720 (I): ----- -0.169 ----- -0.376 -1.864 ----- RESID 721 (M): ----- -0.279 ----- 0.619 -1.966 ----- RESID 722 (T): 0.174 0.144 ----- -1.388 0.410 0.385 RESID 723 (A): -2.376 -0.134 ----- -0.444 1.210 -0.388 RESID 724 (E): -3.745 -0.374 ----- 1.623 0.370 0.622 RESID 725 (G): -0.590 ----- ----- -0.515 ----- -0.357 RESID 726 (L): 1.215 -0.468 ----- 0.280 -2.030 0.006 RESID 727 (Y): 1.416 -0.450 ----- 0.702 -0.601 -0.697 RESID 728 (R): -1.710 0.218 ----- 0.387 0.821 -0.176 RESID 729 (I): -4.910 0.482 ----- 0.155 2.476 0.660 RESID 730 (T): -0.024 0.201 ----- -0.887 -0.719 0.485 RESID 731 (E): -4.350 -0.299 ----- -0.219 1.390 -0.214 RESID 732 (K): -2.444 -0.321 ----- 1.140 -0.314 0.173 RESID 733 (K): -0.233 -0.411 ----- 0.197 -1.539 -0.789 RESID 734 (A): 5.775 0.320 ----- -2.361 2.800 -0.363 RESID 735 (F): -4.165 0.011 ----- 0.264 0.805 -0.352 RESID 736 (R): -1.136 0.158 ----- -0.226 -0.809 0.276 RESID 737 (G): 1.113 ----- ----- 0.912 ----- -0.324 RESID 738 (L): -1.762 -0.384 ----- -1.428 0.542 -0.664 RESID 739 (T): -1.500 -0.457 ----- -0.267 -1.079 -0.596 RESID 740 (E): 1.352 -0.498 ----- 1.994 0.446 0.103 RESID 741 (L): 1.324 -0.789 ----- 2.309 -0.008 -0.736 RESID 742 (V): -0.358 -0.356 ----- 0.038 0.810 -0.912 RESID 743 (E): -1.435 0.105 ----- 0.309 0.130 0.411 RESID 744 (F): 0.136 -0.476 ----- 2.840 0.234 -0.138 RESID 745 (Y): -0.572 0.733 ----- 3.715 0.252 -0.268 RESID 746 (Q): -0.153 0.515 ----- -0.850 1.898 0.260 RESID 747 (Q): 1.360 -0.022 ----- 0.062 0.932 -0.519 RESID 748 (N): -0.477 -0.053 ----- -0.071 2.703 0.142 RESID 749 (S): -8.549 -0.339 ----- -1.121 -0.618 -0.468 RESID 750 (L): -1.316 0.597 ----- -1.072 1.369 -0.844 RESID 751 (K): 3.657 0.089 ----- -0.697 0.841 0.153 RESID 752 (D): -3.230 -0.002 ----- -0.849 -0.337 -0.370 RESID 753 (C): -0.999 -0.297 ----- -1.992 -1.026 -0.368 RESID 754 (F): -0.900 0.348 ----- -2.589 1.398 -0.646 RESID 755 (K): -0.220 -0.107 ----- 0.396 0.646 -0.208 RESID 756 (S): -1.146 -0.050 ----- -0.048 -0.543 0.393 RESID 757 (L): 0.530 -0.160 ----- -3.216 0.709 0.025 RESID 758 (D): -7.712 -0.362 ----- -1.233 -2.250 -1.723 RESID 759 (T): -0.801 0.214 ----- -1.166 -0.805 -0.037 RESID 760 (T): 1.711 0.081 ----- 1.601 -0.940 -0.482 RESID 761 (L): -4.313 -0.021 ----- -0.850 -2.258 0.142 RESID 762 (Q): 3.899 0.135 ----- 1.696 1.890 -0.981 RESID 763 (F): 4.473 0.350 ----- -1.362 1.509 0.642 RESID 764 (P): ----- -0.676 ----- 0.684 0.214 ----- RESID 765 (F): -0.358 -0.216 ----- 0.753 0.118 -0.840 RESID 766 (K): 2.371 0.296 ----- 0.273 0.798 -0.732 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 91 Average Difference: 0.435 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 100 Average Difference: -0.002 +/- 0.345 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: 1.409 ppm Count: 94 Average Difference: 0.229 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 91 Average Difference: -0.323 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 91 Average Difference: 0.204 +/- 0.616 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.330 0.296 RESID 662 (H): CA 56.778 56.778 58.078 -1.300 RESID 662 (H): CB 31.154 31.154 30.005 1.149 RESID 663 (M): HA 4.393 4.393 4.228 0.165 RESID 663 (M): CA 55.716 55.716 55.534 0.182 RESID 663 (M): CB 32.531 32.531 34.076 -1.545 RESID 664 (Q): N 121.461 121.461 121.889 -0.428 RESID 664 (Q): HA 4.194 4.194 4.456 -0.262 RESID 664 (Q): CA 56.303 56.303 54.812 1.490 RESID 664 (Q): CB 29.487 29.487 29.226 0.261 RESID 664 (Q): H 8.347 8.347 7.275 1.072 RESID 665 (D): N 121.497 121.497 129.841 -8.344 RESID 665 (D): HA 4.498 4.498 4.767 -0.269 RESID 665 (D): CA 54.025 54.025 54.173 -0.148 RESID 665 (D): CB 40.688 40.688 39.862 0.826 RESID 665 (D): H 8.265 8.265 8.725 -0.460 RESID 666 (L): N 123.706 123.706 125.794 -2.088 RESID 666 (L): HA 3.897 3.897 3.875 0.022 RESID 666 (L): CA 55.680 55.680 57.221 -1.541 RESID 666 (L): CB 40.822 40.822 40.510 0.312 RESID 666 (L): H 8.092 8.092 7.725 0.367 RESID 667 (S): N 111.906 111.906 113.745 -1.839 RESID 667 (S): HA 4.138 4.138 4.360 -0.222 RESID 667 (S): CB 63.099 63.099 62.520 0.578 RESID 667 (S): H 7.959 7.959 8.075 -0.116 RESID 668 (V): N 114.510 114.510 115.762 -1.252 RESID 668 (V): HA 3.809 3.809 3.813 -0.004 RESID 668 (V): CA 62.152 62.152 63.548 -1.396 RESID 668 (V): CB 31.112 31.112 31.160 -0.048 RESID 668 (V): H 6.671 6.671 7.526 -0.855 RESID 669 (H): N 120.261 120.261 119.945 0.316 RESID 669 (H): HA 4.240 4.240 4.312 -0.072 RESID 669 (H): CA 55.665 55.665 54.871 0.794 RESID 669 (H): CB 29.748 29.748 28.073 1.675 RESID 669 (H): H 7.210 7.210 7.861 -0.651 RESID 670 (L): N 123.545 123.545 126.281 -2.736 RESID 670 (L): HA 3.874 3.874 3.958 -0.084 RESID 670 (L): CA 56.523 56.523 57.430 -0.907 RESID 670 (L): CB 41.324 41.324 42.006 -0.682 RESID 670 (L): H 9.109 9.109 8.715 0.394 RESID 671 (W): N 107.363 107.363 112.110 -4.747 RESID 671 (W): HA 4.707 4.707 4.650 0.057 RESID 671 (W): CA 53.017 53.017 55.088 -2.071 RESID 671 (W): CB 32.982 32.982 28.104 4.878 RESID 671 (W): H 6.363 6.363 6.861 -0.498 RESID 672 (Y): N 122.656 122.656 122.704 -0.048 RESID 672 (Y): HA 5.119 5.119 4.931 0.188 RESID 672 (Y): CA 59.397 59.397 58.764 0.633 RESID 672 (Y): CB 38.439 38.439 38.009 0.430 RESID 672 (Y): H 7.470 7.470 8.142 -0.672 RESID 673 (A): N 129.734 129.734 129.265 0.469 RESID 673 (A): HA 4.564 4.564 4.592 -0.028 RESID 673 (A): CA 51.387 51.387 51.813 -0.426 RESID 673 (A): CB 22.093 22.093 19.644 2.449 RESID 673 (A): H 9.121 9.121 9.013 0.108 RESID 674 (G): N 103.472 103.472 108.559 -5.087 RESID 674 (G): CA 44.938 44.938 46.925 -1.987 RESID 674 (G): H 5.211 5.211 7.395 -2.184 RESID 675 (P): HA 5.039 5.039 4.377 0.662 RESID 675 (P): CA 62.400 62.400 63.314 -0.914 RESID 675 (P): CB 30.129 30.129 31.727 -1.598 RESID 676 (M): N 126.281 126.281 120.438 5.843 RESID 676 (M): HA 4.179 4.179 4.223 -0.044 RESID 676 (M): CA 56.351 56.351 56.822 -0.471 RESID 676 (M): CB 35.743 35.743 34.015 1.728 RESID 676 (M): H 8.089 8.089 8.092 -0.003 RESID 677 (E): N 126.079 126.079 119.910 6.169 RESID 677 (E): HA 4.341 4.341 4.574 -0.233 RESID 677 (E): CA 55.731 55.731 54.680 1.051 RESID 677 (E): CB 30.559 30.559 32.556 -1.997 RESID 677 (E): H 8.747 8.747 8.630 0.117 RESID 678 (R): N 124.055 124.055 123.905 0.150 RESID 678 (R): HA 3.251 3.251 3.863 -0.612 RESID 678 (R): CA 60.814 60.814 59.912 0.902 RESID 678 (R): CB 29.983 29.983 29.410 0.573 RESID 678 (R): H 9.104 9.104 8.943 0.161 RESID 679 (A): N 118.664 118.664 120.547 -1.883 RESID 679 (A): HA 4.006 4.006 4.237 -0.231 RESID 679 (A): CA 55.179 55.179 55.082 0.097 RESID 679 (A): CB 18.103 18.103 17.752 0.351 RESID 679 (A): H 8.714 8.714 8.517 0.197 RESID 680 (G): N 106.394 106.394 106.664 -0.270 RESID 680 (G): CA 46.816 46.816 46.291 0.526 RESID 680 (G): H 7.243 7.243 8.190 -0.947 RESID 681 (A): N 124.684 124.684 125.583 -0.899 RESID 681 (A): HA 3.963 3.963 3.841 0.122 RESID 681 (A): CA 54.544 54.544 54.824 -0.280 RESID 681 (A): CB 18.889 18.889 18.396 0.493 RESID 681 (A): H 7.596 7.596 8.677 -1.081 RESID 682 (E): N 115.855 115.855 117.387 -1.532 RESID 682 (E): HA 3.727 3.727 4.040 -0.313 RESID 682 (E): CA 60.292 60.292 59.734 0.558 RESID 682 (E): CB 28.244 28.244 29.224 -0.980 RESID 682 (E): H 8.235 8.235 8.814 -0.579 RESID 683 (S): N 112.970 112.970 115.891 -2.921 RESID 683 (S): HA 4.185 4.185 4.228 -0.043 RESID 683 (S): CB 62.858 62.858 62.922 -0.064 RESID 683 (S): H 7.761 7.761 7.637 0.124 RESID 684 (I): N 119.799 119.799 121.584 -1.785 RESID 684 (I): HA 3.937 3.937 3.847 0.090 RESID 684 (I): CA 63.728 63.728 65.205 -1.477 RESID 684 (I): CB 38.472 38.472 38.270 0.202 RESID 684 (I): H 7.537 7.537 7.814 -0.278 RESID 685 (L): N 117.098 117.098 121.088 -3.990 RESID 685 (L): HA 4.145 4.145 3.933 0.212 RESID 685 (L): CA 55.314 55.314 58.436 -3.122 RESID 685 (L): CB 43.547 43.547 41.167 2.380 RESID 685 (L): H 7.456 7.456 8.706 -1.250 RESID 686 (A): N 121.254 121.254 121.403 -0.149 RESID 686 (A): HA 3.717 3.717 3.928 -0.211 RESID 686 (A): CA 56.446 56.446 55.793 0.653 RESID 686 (A): CB 18.792 18.792 18.053 0.739 RESID 686 (A): H 7.567 7.567 9.104 -1.537 RESID 687 (N): N 112.860 112.860 117.469 -4.609 RESID 687 (N): HA 4.972 4.972 4.552 0.420 RESID 687 (N): CA 52.045 52.045 54.867 -2.822 RESID 687 (N): CB 38.406 38.406 39.112 -0.706 RESID 687 (N): H 8.476 8.476 7.825 0.651 RESID 688 (R): N 117.676 117.676 119.456 -1.780 RESID 688 (R): HA 4.595 4.595 4.430 0.165 RESID 688 (R): CA 52.016 52.016 56.191 -4.176 RESID 688 (R): CB 29.096 29.096 31.432 -2.336 RESID 688 (R): H 7.283 7.283 8.130 -0.847 RESID 689 (S): N 114.481 114.481 113.345 1.136 RESID 689 (S): HA 4.345 4.345 4.502 -0.157 RESID 689 (S): CA 58.465 58.465 57.818 0.647 RESID 689 (S): CB 64.373 64.373 64.116 0.257 RESID 689 (S): H 8.444 8.444 8.516 -0.072 RESID 690 (D): N 125.581 125.581 122.317 3.264 RESID 690 (D): HA 4.453 4.453 4.396 0.057 RESID 690 (D): CA 56.303 56.303 57.054 -0.751 RESID 690 (D): CB 40.748 40.748 40.805 -0.057 RESID 690 (D): H 8.959 8.959 8.715 0.244 RESID 691 (G): N 108.240 108.240 113.658 -5.418 RESID 691 (G): CA 45.159 45.159 44.751 0.409 RESID 691 (G): H 9.595 9.595 9.040 0.555 RESID 692 (T): N 120.797 120.797 121.185 -0.388 RESID 692 (T): HA 5.816 5.816 4.958 0.858 RESID 692 (T): CA 63.419 63.419 65.817 -2.398 RESID 692 (T): CB 67.888 67.888 69.162 -1.274 RESID 692 (T): H 8.243 8.243 7.896 0.347 RESID 693 (F): N 124.100 124.100 122.920 1.180 RESID 693 (F): HA 6.022 6.022 5.974 0.048 RESID 693 (F): CA 55.149 55.149 55.240 -0.091 RESID 693 (F): CB 45.023 45.023 43.269 1.754 RESID 693 (F): H 8.981 8.981 9.276 -0.295 RESID 694 (L): N 115.868 115.868 114.541 1.327 RESID 694 (L): HA 5.092 5.092 5.499 -0.407 RESID 694 (L): CA 53.134 53.134 54.657 -1.523 RESID 694 (L): CB 47.132 47.132 45.530 1.602 RESID 694 (L): H 9.078 9.078 9.171 -0.093 RESID 695 (V): N 120.878 120.878 117.213 3.665 RESID 695 (V): HA 5.267 5.267 5.026 0.241 RESID 695 (V): CA 61.052 61.052 60.689 0.363 RESID 695 (V): CB 34.126 34.126 35.915 -1.789 RESID 695 (V): H 9.186 9.186 9.184 0.002 RESID 696 (R): N 122.571 122.571 125.081 -2.510 RESID 696 (R): HA 5.309 5.309 4.982 0.327 RESID 696 (R): CA 51.608 51.608 53.536 -1.928 RESID 696 (R): CB 33.983 33.983 33.912 0.071 RESID 696 (R): H 9.578 9.578 8.245 1.333 RESID 697 (Q): N 124.563 124.563 119.506 5.057 RESID 697 (Q): H 7.978 7.978 8.850 -0.872 RESID 700 (K): HA 4.565 4.565 3.961 0.604 RESID 705 (F): HA 5.578 5.578 5.265 0.313 RESID 705 (F): CA 56.172 56.172 55.290 0.882 RESID 705 (F): CB 44.939 44.939 40.355 4.584 RESID 706 (A): N 120.633 120.633 123.355 -2.722 RESID 706 (A): HA 5.298 5.298 5.239 0.059 RESID 706 (A): CA 51.199 51.199 51.618 -0.419 RESID 706 (A): CB 22.244 22.244 22.753 -0.509 RESID 706 (A): H 9.443 9.443 8.485 0.958 RESID 707 (I): N 120.657 120.657 121.017 -0.360 RESID 707 (I): HA 5.046 5.046 4.893 0.153 RESID 707 (I): CA 60.110 60.110 60.165 -0.055 RESID 707 (I): CB 41.247 41.247 40.114 1.133 RESID 707 (I): H 9.539 9.539 8.474 1.065 RESID 708 (S): N 123.520 123.520 123.233 0.287 RESID 708 (S): HA 5.572 5.572 5.042 0.530 RESID 708 (S): CA 58.172 58.172 57.622 0.550 RESID 708 (S): CB 65.215 65.215 64.019 1.196 RESID 708 (S): H 8.974 8.974 9.402 -0.428 RESID 709 (I): N 122.341 122.341 125.698 -3.357 RESID 709 (I): HA 5.199 5.199 4.936 0.263 RESID 709 (I): CA 57.953 57.953 59.895 -1.942 RESID 709 (I): CB 42.742 42.742 41.829 0.913 RESID 709 (I): H 8.967 8.967 8.882 0.085 RESID 710 (K): N 129.170 129.170 126.689 2.481 RESID 710 (K): HA 4.652 4.652 4.896 -0.243 RESID 710 (K): CA 54.455 54.455 55.505 -1.050 RESID 710 (K): CB 33.131 33.131 33.150 -0.019 RESID 710 (K): H 8.526 8.526 9.423 -0.897 RESID 711 (Y): N 129.258 129.258 127.967 1.291 RESID 711 (Y): HA 4.423 4.423 4.841 -0.418 RESID 711 (Y): CA 59.607 59.607 56.799 2.808 RESID 711 (Y): CB 40.762 40.762 41.453 -0.691 RESID 711 (Y): H 9.101 9.101 9.487 -0.386 RESID 712 (N): N 128.098 128.098 125.230 2.868 RESID 712 (N): HA 4.038 4.038 4.562 -0.524 RESID 712 (N): CA 54.240 54.240 54.877 -0.637 RESID 712 (N): CB 36.737 36.737 37.536 -0.799 RESID 712 (N): H 8.922 8.922 10.439 -1.517 RESID 713 (V): N 114.027 114.027 109.193 4.834 RESID 713 (V): HA 3.607 3.607 3.789 -0.182 RESID 713 (V): CA 63.957 63.957 64.284 -0.327 RESID 713 (V): CB 31.371 31.371 31.105 0.266 RESID 713 (V): H 8.642 8.642 9.020 -0.378 RESID 714 (E): N 119.360 119.360 117.811 1.549 RESID 714 (E): HA 4.519 4.519 4.800 -0.281 RESID 714 (E): CA 54.795 54.795 54.523 0.272 RESID 714 (E): CB 33.523 33.523 34.017 -0.494 RESID 714 (E): H 7.630 7.630 7.266 0.364 RESID 715 (V): N 120.212 120.212 120.422 -0.210 RESID 715 (V): HA 4.358 4.358 4.904 -0.546 RESID 715 (V): CA 61.662 61.662 60.882 0.780 RESID 715 (V): CB 31.963 31.963 33.292 -1.329 RESID 715 (V): H 8.328 8.328 8.653 -0.325 RESID 716 (K): N 125.947 125.947 127.169 -1.222 RESID 716 (K): HA 4.309 4.309 4.693 -0.384 RESID 716 (K): CA 52.971 52.971 54.889 -1.918 RESID 716 (K): CB 34.121 34.121 33.784 0.337 RESID 716 (K): H 8.765 8.765 9.232 -0.467 RESID 717 (H): N 118.931 118.931 126.511 -7.580 RESID 717 (H): HA 5.655 5.655 5.403 0.252 RESID 717 (H): CA 54.412 54.412 55.097 -0.685 RESID 717 (H): CB 34.050 34.050 30.283 3.767 RESID 717 (H): H 8.353 8.353 8.822 -0.469 RESID 718 (I): N 125.077 125.077 126.679 -1.602 RESID 718 (I): HA 4.460 4.460 4.294 0.166 RESID 718 (I): CA 59.723 59.723 58.506 1.217 RESID 718 (I): CB 42.756 42.756 40.297 2.459 RESID 718 (I): H 9.803 9.803 8.842 0.961 RESID 719 (K): N 129.076 129.076 126.427 2.649 RESID 719 (K): H 9.011 9.011 8.553 0.458 RESID 720 (I): HA 4.437 4.437 4.532 -0.095 RESID 720 (I): CA 60.639 60.639 60.699 -0.060 RESID 720 (I): CB 38.204 38.204 39.347 -1.143 RESID 721 (M): HA 4.645 4.645 4.841 -0.196 RESID 721 (M): CA 55.188 55.188 54.937 0.251 RESID 721 (M): CB 34.335 34.335 35.496 -1.161 RESID 722 (T): N 112.877 112.877 113.384 -0.507 RESID 722 (T): HA 5.052 5.052 4.806 0.246 RESID 722 (T): CA 59.653 59.653 60.826 -1.173 RESID 722 (T): CB 70.455 70.455 70.158 0.297 RESID 722 (T): H 8.551 8.551 8.240 0.311 RESID 723 (A): N 125.685 125.685 127.534 -1.849 RESID 723 (A): HA 4.291 4.291 4.450 -0.159 RESID 723 (A): CA 52.937 52.937 53.355 -0.418 RESID 723 (A): CB 20.204 20.204 19.210 0.994 RESID 723 (A): H 7.653 7.653 8.333 -0.680 RESID 724 (E): N 119.015 119.015 120.686 -1.671 RESID 724 (E): HA 3.844 3.844 4.369 -0.525 RESID 724 (E): CA 56.983 56.983 55.106 1.877 RESID 724 (E): CB 27.491 27.491 28.414 -0.923 RESID 724 (E): H 9.128 9.128 8.495 0.633 RESID 725 (G): N 105.451 105.451 105.984 -0.533 RESID 725 (G): CA 45.605 45.605 45.642 -0.037 RESID 725 (G): H 8.327 8.327 7.531 0.796 RESID 726 (L): N 119.657 119.657 117.832 1.825 RESID 726 (L): HA 4.896 4.896 5.190 -0.294 RESID 726 (L): CA 53.042 53.042 52.928 0.114 RESID 726 (L): CB 44.321 44.321 45.398 -1.077 RESID 726 (L): H 7.327 7.327 7.085 0.242 RESID 727 (Y): N 120.023 120.023 118.138 1.885 RESID 727 (Y): HA 5.072 5.072 5.556 -0.484 RESID 727 (Y): CA 57.129 57.129 56.343 0.786 RESID 727 (Y): CB 40.985 40.985 41.490 -0.505 RESID 727 (Y): H 9.042 9.042 9.682 -0.640 RESID 728 (R): N 118.994 118.994 119.688 -0.694 RESID 728 (R): HA 5.158 5.158 4.962 0.196 RESID 728 (R): CA 55.679 55.679 55.055 0.624 RESID 728 (R): CB 33.960 33.960 33.609 0.351 RESID 728 (R): H 8.972 8.972 9.139 -0.167 RESID 729 (I): N 113.700 113.700 118.482 -4.782 RESID 729 (I): HA 4.863 4.863 4.275 0.588 RESID 729 (I): CA 61.842 61.842 60.976 0.866 RESID 729 (I): CB 39.840 39.840 37.336 2.504 RESID 729 (I): H 9.669 9.669 8.806 0.863 RESID 730 (T): N 113.976 113.976 113.452 0.524 RESID 730 (T): HA 4.645 4.645 4.428 0.217 RESID 730 (T): CA 59.136 59.136 59.775 -0.639 RESID 730 (T): CB 70.647 70.647 71.112 -0.465 RESID 730 (T): H 8.034 8.034 7.419 0.615 RESID 731 (E): N 120.630 120.630 127.116 -6.486 RESID 731 (E): HA 3.945 3.945 4.151 -0.205 RESID 731 (E): CA 58.559 58.559 58.728 -0.169 RESID 731 (E): CB 29.531 29.531 28.859 0.672 RESID 731 (E): H 8.713 8.713 9.005 -0.292 RESID 732 (K): N 114.912 114.912 115.671 -0.759 RESID 732 (K): HA 4.026 4.026 4.475 -0.449 RESID 732 (K): CA 57.421 57.421 55.881 1.540 RESID 732 (K): CB 33.066 33.066 33.006 0.060 RESID 732 (K): H 7.920 7.920 7.820 0.100 RESID 733 (K): N 118.992 118.992 120.131 -1.139 RESID 733 (K): HA 4.194 4.194 4.641 -0.447 RESID 733 (K): CA 55.184 55.184 54.824 0.360 RESID 733 (K): CB 34.592 34.592 36.936 -2.344 RESID 733 (K): H 6.907 6.907 8.216 -1.309 RESID 734 (A): N 127.126 127.126 121.147 5.979 RESID 734 (A): HA 4.963 4.963 4.735 0.228 RESID 734 (A): CA 50.034 50.034 52.565 -2.531 RESID 734 (A): CB 23.130 23.130 20.376 2.754 RESID 734 (A): H 8.011 8.011 8.495 -0.484 RESID 735 (F): N 116.985 116.985 121.079 -4.094 RESID 735 (F): HA 4.757 4.757 4.838 -0.081 RESID 735 (F): CA 56.854 56.854 57.123 -0.269 RESID 735 (F): CB 43.677 43.677 43.758 -0.082 RESID 735 (F): H 9.112 9.112 9.205 -0.093 RESID 736 (R): N 119.495 119.495 121.001 -1.506 RESID 736 (R): HA 4.501 4.501 4.353 0.148 RESID 736 (R): CA 56.994 56.994 58.288 -1.294 RESID 736 (R): CB 30.134 30.134 31.180 -1.046 RESID 736 (R): H 9.105 9.105 9.027 0.078 RESID 737 (G): N 104.035 104.035 104.019 0.016 RESID 737 (G): CA 44.803 44.803 44.072 0.731 RESID 737 (G): H 7.145 7.145 7.469 -0.324 RESID 738 (L): N 120.978 120.978 122.548 -1.570 RESID 738 (L): HA 3.375 3.375 3.749 -0.374 RESID 738 (L): CA 57.113 57.113 58.269 -1.156 RESID 738 (L): CB 42.102 42.102 41.588 0.514 RESID 738 (L): H 7.856 7.856 8.178 -0.322 RESID 739 (T): N 112.335 112.335 113.253 -0.918 RESID 739 (T): HA 3.575 3.575 4.031 -0.456 RESID 739 (T): CA 66.466 66.466 66.493 -0.027 RESID 739 (T): CB 67.415 67.415 68.225 -0.810 RESID 739 (T): H 8.128 8.128 8.498 -0.370 RESID 740 (E): N 121.095 121.095 119.246 1.849 RESID 740 (E): HA 3.825 3.825 4.281 -0.456 RESID 740 (E): CA 60.108 60.108 58.188 1.920 RESID 740 (E): CB 29.568 29.568 29.457 0.111 RESID 740 (E): H 8.132 8.132 8.129 0.003 RESID 741 (L): N 121.776 121.776 120.086 1.690 RESID 741 (L): HA 2.008 2.008 2.762 -0.754 RESID 741 (L): CA 58.593 58.593 55.932 2.661 RESID 741 (L): CB 41.953 41.953 41.900 0.053 RESID 741 (L): H 6.767 6.767 7.353 -0.586 RESID 742 (V): N 119.301 119.301 119.488 -0.187 RESID 742 (V): HA 2.721 2.721 3.070 -0.349 RESID 742 (V): CA 66.924 66.924 66.622 0.302 RESID 742 (V): CB 31.237 31.237 30.535 0.702 RESID 742 (V): H 7.691 7.691 8.536 -0.845 RESID 743 (E): N 116.248 116.248 117.816 -1.568 RESID 743 (E): HA 4.054 4.054 3.959 0.094 RESID 743 (E): CA 59.061 59.061 58.911 0.150 RESID 743 (E): CB 29.409 29.409 29.566 -0.157 RESID 743 (E): H 8.176 8.176 7.600 0.576 RESID 744 (F): N 119.391 119.391 119.180 0.211 RESID 744 (F): HA 3.894 3.894 4.414 -0.520 RESID 744 (F): CA 62.586 62.586 59.834 2.752 RESID 744 (F): CB 39.875 39.875 39.414 0.461 RESID 744 (F): H 7.567 7.567 7.425 0.142 RESID 745 (Y): N 117.678 117.678 118.841 -1.163 RESID 745 (Y): HA 4.979 4.979 3.841 1.138 RESID 745 (Y): CA 60.938 60.938 58.227 2.711 RESID 745 (Y): CB 36.848 36.848 36.474 0.374 RESID 745 (Y): H 7.527 7.527 7.829 -0.302 RESID 746 (Q): N 118.450 118.450 117.790 0.660 RESID 746 (Q): HA 4.331 4.331 3.806 0.525 RESID 746 (Q): CA 58.212 58.212 58.577 -0.365 RESID 746 (Q): CB 30.218 30.218 28.172 2.046 RESID 746 (Q): H 7.884 7.884 7.538 0.346 RESID 747 (Q): N 114.603 114.603 114.011 0.592 RESID 747 (Q): HA 4.261 4.261 4.367 -0.106 RESID 747 (Q): CA 55.356 55.356 55.232 0.124 RESID 747 (Q): CB 30.837 30.837 29.508 1.329 RESID 747 (Q): H 6.870 6.870 7.376 -0.506 RESID 748 (N): N 119.068 119.068 118.069 0.999 RESID 748 (N): HA 4.452 4.452 4.634 -0.182 RESID 748 (N): CA 52.094 52.094 52.411 -0.317 RESID 748 (N): CB 41.310 41.310 39.812 1.498 RESID 748 (N): H 7.448 7.448 7.931 -0.483 RESID 749 (S): N 111.498 111.498 119.343 -7.845 RESID 749 (S): HA 3.732 3.732 4.152 -0.420 RESID 749 (S): CA 58.103 58.103 58.922 -0.819 RESID 749 (S): CB 62.795 62.795 63.392 -0.597 RESID 749 (S): H 8.194 8.194 8.605 -0.411 RESID 750 (L): N 126.044 126.044 127.907 -1.863 RESID 750 (L): HA 4.173 4.173 3.684 0.489 RESID 750 (L): CA 57.145 57.145 58.519 -1.374 RESID 750 (L): CB 42.533 42.533 40.988 1.545 RESID 750 (L): H 8.367 8.367 9.283 -0.916 RESID 751 (K): N 121.037 121.037 117.469 3.568 RESID 751 (K): HA 4.225 4.225 4.103 0.122 RESID 751 (K): CA 57.833 57.833 58.415 -0.582 RESID 751 (K): CB 32.158 32.158 31.444 0.714 RESID 751 (K): H 8.329 8.329 8.093 0.236 RESID 752 (D): N 116.351 116.351 118.984 -2.633 RESID 752 (D): HA 4.387 4.387 4.439 -0.052 RESID 752 (D): CA 55.980 55.980 56.873 -0.893 RESID 752 (D): CB 41.000 41.000 41.646 -0.646 RESID 752 (D): H 7.246 7.246 7.801 -0.555 RESID 753 (C): N 115.599 115.599 116.690 -1.091 RESID 753 (C): HA 4.258 4.258 4.584 -0.326 RESID 753 (C): CA 59.020 59.020 59.218 -0.197 RESID 753 (C): CB 29.603 29.603 29.370 0.233 RESID 753 (C): H 7.923 7.923 8.434 -0.511 RESID 754 (F): N 118.650 118.650 120.054 -1.404 RESID 754 (F): HA 4.703 4.703 4.308 0.395 RESID 754 (F): CA 56.359 56.359 59.968 -3.609 RESID 754 (F): CB 40.918 40.918 39.204 1.714 RESID 754 (F): H 8.064 8.064 8.772 -0.708 RESID 755 (K): N 122.591 122.591 121.913 0.678 RESID 755 (K): HA 4.128 4.128 4.264 -0.136 RESID 755 (K): CA 58.951 58.951 58.552 0.399 RESID 755 (K): CB 32.380 32.380 31.603 0.777 RESID 755 (K): H 8.362 8.362 8.709 -0.347 RESID 756 (S): N 112.333 112.333 113.576 -1.243 RESID 756 (S): HA 4.287 4.287 4.442 -0.155 RESID 756 (S): CA 58.835 58.835 58.111 0.723 RESID 756 (S): CB 63.096 63.096 63.870 -0.774 RESID 756 (S): H 8.399 8.399 7.944 0.455 RESID 757 (L): N 125.918 125.918 126.393 -0.475 RESID 757 (L): HA 3.909 3.909 4.237 -0.328 RESID 757 (L): CA 52.643 52.643 55.121 -2.478 RESID 757 (L): CB 41.585 41.585 42.154 -0.569 RESID 757 (L): H 7.866 7.866 7.823 0.043 RESID 758 (D): N 119.829 119.829 124.891 -5.062 RESID 758 (D): HA 4.488 4.488 4.868 -0.380 RESID 758 (D): CA 51.833 51.833 53.079 -1.246 RESID 758 (D): CB 38.692 38.692 41.530 -2.838 RESID 758 (D): H 6.624 6.624 8.603 -1.979 RESID 759 (T): N 115.684 115.684 116.773 -1.089 RESID 759 (T): HA 4.620 4.620 4.367 0.253 RESID 759 (T): CA 59.935 59.935 61.230 -1.295 RESID 759 (T): CB 68.841 68.841 69.821 -0.980 RESID 759 (T): H 7.530 7.530 7.692 -0.162 RESID 760 (T): N 113.912 113.912 111.557 2.355 RESID 760 (T): HA 4.521 4.521 4.327 0.194 RESID 760 (T): CA 60.598 60.598 58.476 2.122 RESID 760 (T): CB 70.926 70.926 71.358 -0.432 RESID 760 (T): H 7.484 7.484 7.878 -0.394 RESID 761 (L): N 117.851 117.851 121.689 -3.838 RESID 761 (L): HA 3.487 3.487 3.488 -0.001 RESID 761 (L): CA 53.645 53.645 54.455 -0.810 RESID 761 (L): CB 36.221 36.221 38.232 -2.011 RESID 761 (L): H 8.215 8.215 8.452 -0.237 RESID 762 (Q): N 125.685 125.685 122.071 3.614 RESID 762 (Q): HA 3.885 3.885 3.773 0.112 RESID 762 (Q): CA 59.688 59.688 57.900 1.788 RESID 762 (Q): CB 30.738 30.738 28.925 1.813 RESID 762 (Q): H 7.062 7.062 7.971 -0.909 RESID 763 (F): N 115.488 115.488 111.826 3.662 RESID 763 (F): HA 5.507 5.507 5.160 0.347 RESID 763 (F): CA 53.076 53.076 54.508 -1.432 RESID 763 (F): CB 40.964 40.964 39.212 1.752 RESID 763 (F): H 7.908 7.908 7.264 0.644 RESID 764 (P): HA 3.585 3.585 4.480 -0.895 RESID 764 (P): CA 62.683 62.683 61.892 0.791 RESID 764 (P): CB 32.426 32.426 31.941 0.485 RESID 765 (F): N 120.710 120.710 123.142 -2.432 RESID 765 (F): HA 4.102 4.102 4.269 -0.167 RESID 765 (F): CA 60.580 60.580 59.688 0.892 RESID 765 (F): CB 38.308 38.308 38.267 0.041 RESID 765 (F): H 8.268 8.268 9.421 -1.153 RESID 766 (K): N 119.510 119.510 117.982 1.528 RESID 766 (K): HA 3.914 3.914 3.265 0.649 RESID 766 (K): CA 56.842 56.842 56.752 0.090 RESID 766 (K): CB 32.776 32.776 32.045 0.731 RESID 766 (K): H 6.766 6.766 7.711 -0.945 N HA C CA CB H RESID 663 (M): ----- 0.165 ----- 0.182 -1.545 ----- RESID 664 (Q): -0.428 -0.262 ----- 1.490 0.261 1.072 RESID 665 (D): -8.344 -0.269 ----- -0.148 0.826 -0.460 RESID 666 (L): -2.088 0.022 ----- -1.541 0.312 0.367 RESID 667 (S): -1.839 -0.222 ----- ----- 0.578 -0.116 RESID 668 (V): -1.252 -0.004 ----- -1.396 -0.048 -0.855 RESID 669 (H): 0.316 -0.072 ----- 0.794 1.675 -0.651 RESID 670 (L): -2.736 -0.084 ----- -0.907 -0.682 0.394 RESID 671 (W): -4.747 0.057 ----- -2.071 4.878 -0.498 RESID 672 (Y): -0.048 0.188 ----- 0.633 0.430 -0.672 RESID 673 (A): 0.469 -0.028 ----- -0.426 2.449 0.108 RESID 674 (G): -5.087 ----- ----- -1.987 ----- -2.184 RESID 675 (P): ----- 0.662 ----- -0.914 -1.598 ----- RESID 676 (M): 5.843 -0.044 ----- -0.471 1.728 -0.003 RESID 677 (E): 6.169 -0.233 ----- 1.051 -1.997 0.117 RESID 678 (R): 0.150 -0.612 ----- 0.902 0.573 0.161 RESID 679 (A): -1.883 -0.231 ----- 0.097 0.351 0.197 RESID 680 (G): -0.270 ----- ----- 0.526 ----- -0.947 RESID 681 (A): -0.899 0.122 ----- -0.280 0.493 -1.081 RESID 682 (E): -1.532 -0.313 ----- 0.558 -0.980 -0.579 RESID 683 (S): -2.921 -0.043 ----- ----- -0.064 0.124 RESID 684 (I): -1.785 0.090 ----- -1.477 0.202 -0.278 RESID 685 (L): -3.990 0.212 ----- -3.122 2.380 -1.250 RESID 686 (A): -0.149 -0.211 ----- 0.653 0.739 -1.537 RESID 687 (N): -4.609 0.420 ----- -2.822 -0.706 0.651 RESID 688 (R): -1.780 0.165 ----- -4.176 -2.336 -0.847 RESID 689 (S): 1.136 -0.157 ----- 0.647 0.257 -0.072 RESID 690 (D): 3.264 0.057 ----- -0.751 -0.057 0.244 RESID 691 (G): -5.418 ----- ----- 0.409 ----- 0.555 RESID 692 (T): -0.388 0.858 ----- -2.398 -1.274 0.347 RESID 693 (F): 1.180 0.048 ----- -0.091 1.754 -0.295 RESID 694 (L): 1.327 -0.407 ----- -1.523 1.602 -0.093 RESID 695 (V): 3.665 0.241 ----- 0.363 -1.789 0.002 RESID 696 (R): -2.510 0.327 ----- -1.928 0.071 1.333 RESID 697 (Q): 5.057 ----- ----- ----- ----- -0.872 RESID 700 (K): ----- 0.604 ----- ----- ----- ----- RESID 705 (F): ----- 0.313 ----- 0.882 4.584 ----- RESID 706 (A): -2.722 0.059 ----- -0.419 -0.509 0.958 RESID 707 (I): -0.360 0.153 ----- -0.055 1.133 1.065 RESID 708 (S): 0.287 0.530 ----- 0.550 1.196 -0.428 RESID 709 (I): -3.357 0.263 ----- -1.942 0.913 0.085 RESID 710 (K): 2.481 -0.243 ----- -1.050 -0.019 -0.897 RESID 711 (Y): 1.291 -0.418 ----- 2.808 -0.691 -0.386 RESID 712 (N): 2.868 -0.524 ----- -0.637 -0.799 -1.517 RESID 713 (V): 4.834 -0.182 ----- -0.327 0.266 -0.378 RESID 714 (E): 1.549 -0.281 ----- 0.272 -0.494 0.364 RESID 715 (V): -0.210 -0.546 ----- 0.780 -1.329 -0.325 RESID 716 (K): -1.222 -0.384 ----- -1.918 0.337 -0.467 RESID 717 (H): -7.580 0.252 ----- -0.685 3.767 -0.469 RESID 718 (I): -1.602 0.166 ----- 1.217 2.459 0.961 RESID 719 (K): 2.649 ----- ----- ----- ----- 0.458 RESID 720 (I): ----- -0.095 ----- -0.060 -1.143 ----- RESID 721 (M): ----- -0.196 ----- 0.251 -1.161 ----- RESID 722 (T): -0.507 0.246 ----- -1.173 0.297 0.311 RESID 723 (A): -1.849 -0.159 ----- -0.418 0.994 -0.680 RESID 724 (E): -1.671 -0.525 ----- 1.877 -0.923 0.633 RESID 725 (G): -0.533 ----- ----- -0.037 ----- 0.796 RESID 726 (L): 1.825 -0.294 ----- 0.114 -1.077 0.242 RESID 727 (Y): 1.885 -0.484 ----- 0.786 -0.505 -0.640 RESID 728 (R): -0.694 0.196 ----- 0.624 0.351 -0.167 RESID 729 (I): -4.782 0.588 ----- 0.866 2.504 0.863 RESID 730 (T): 0.524 0.217 ----- -0.639 -0.465 0.615 RESID 731 (E): -6.486 -0.205 ----- -0.169 0.672 -0.292 RESID 732 (K): -0.759 -0.449 ----- 1.540 0.060 0.100 RESID 733 (K): -1.139 -0.447 ----- 0.360 -2.344 -1.309 RESID 734 (A): 5.979 0.228 ----- -2.531 2.754 -0.484 RESID 735 (F): -4.094 -0.081 ----- -0.269 -0.082 -0.093 RESID 736 (R): -1.506 0.148 ----- -1.294 -1.046 0.078 RESID 737 (G): 0.016 ----- ----- 0.731 ----- -0.324 RESID 738 (L): -1.570 -0.374 ----- -1.156 0.514 -0.322 RESID 739 (T): -0.918 -0.456 ----- -0.027 -0.810 -0.370 RESID 740 (E): 1.849 -0.456 ----- 1.920 0.111 0.003 RESID 741 (L): 1.690 -0.754 ----- 2.661 0.053 -0.586 RESID 742 (V): -0.187 -0.349 ----- 0.302 0.702 -0.845 RESID 743 (E): -1.568 0.094 ----- 0.150 -0.157 0.576 RESID 744 (F): 0.211 -0.520 ----- 2.752 0.461 0.142 RESID 745 (Y): -1.163 1.138 ----- 2.711 0.374 -0.302 RESID 746 (Q): 0.660 0.525 ----- -0.365 2.046 0.346 RESID 747 (Q): 0.592 -0.106 ----- 0.124 1.329 -0.506 RESID 748 (N): 0.999 -0.182 ----- -0.317 1.498 -0.483 RESID 749 (S): -7.845 -0.420 ----- -0.819 -0.597 -0.411 RESID 750 (L): -1.863 0.489 ----- -1.374 1.545 -0.916 RESID 751 (K): 3.568 0.122 ----- -0.582 0.714 0.236 RESID 752 (D): -2.633 -0.052 ----- -0.893 -0.646 -0.555 RESID 753 (C): -1.091 -0.326 ----- -0.197 0.233 -0.511 RESID 754 (F): -1.404 0.395 ----- -3.609 1.714 -0.708 RESID 755 (K): 0.678 -0.136 ----- 0.399 0.777 -0.347 RESID 756 (S): -1.243 -0.155 ----- 0.723 -0.774 0.455 RESID 757 (L): -0.475 -0.328 ----- -2.478 -0.569 0.043 RESID 758 (D): -5.062 -0.380 ----- -1.246 -2.838 -1.979 RESID 759 (T): -1.089 0.253 ----- -1.295 -0.980 -0.162 RESID 760 (T): 2.355 0.194 ----- 2.122 -0.432 -0.394 RESID 761 (L): -3.838 -0.001 ----- -0.810 -2.011 -0.237 RESID 762 (Q): 3.614 0.112 ----- 1.788 1.813 -0.909 RESID 763 (F): 3.662 0.347 ----- -1.432 1.752 0.644 RESID 764 (P): ----- -0.895 ----- 0.791 0.485 ----- RESID 765 (F): -2.432 -0.167 ----- 0.892 0.041 -1.153 RESID 766 (K): 1.528 0.649 ----- 0.090 0.731 -0.945 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 91 Average Difference: 0.593 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 100 Average Difference: -0.002 +/- 0.381 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: 1.378 ppm Count: 94 Average Difference: 0.219 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 91 Average Difference: -0.290 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 91 Average Difference: 0.210 +/- 0.669 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.606 0.020 RESID 662 (H): CA 56.778 56.778 56.353 0.425 RESID 662 (H): CB 31.154 31.154 31.378 -0.224 RESID 663 (M): HA 4.393 4.393 4.576 -0.183 RESID 663 (M): CA 55.716 55.716 56.003 -0.287 RESID 663 (M): CB 32.531 32.531 33.445 -0.914 RESID 664 (Q): N 121.461 121.461 121.406 0.055 RESID 664 (Q): HA 4.194 4.194 3.996 0.198 RESID 664 (Q): CA 56.303 56.303 56.977 -0.674 RESID 664 (Q): CB 29.487 29.487 28.400 1.087 RESID 664 (Q): H 8.347 8.347 8.655 -0.308 RESID 665 (D): N 121.497 121.497 117.477 4.020 RESID 665 (D): HA 4.498 4.498 4.459 0.039 RESID 665 (D): CA 54.025 54.025 53.972 0.053 RESID 665 (D): CB 40.688 40.688 38.940 1.748 RESID 665 (D): H 8.265 8.265 8.482 -0.217 RESID 666 (L): N 123.706 123.706 122.941 0.765 RESID 666 (L): HA 3.897 3.897 3.911 -0.014 RESID 666 (L): CA 55.680 55.680 56.197 -0.517 RESID 666 (L): CB 40.822 40.822 40.939 -0.117 RESID 666 (L): H 8.092 8.092 7.750 0.342 RESID 667 (S): N 111.906 111.906 114.302 -2.396 RESID 667 (S): HA 4.138 4.138 4.242 -0.104 RESID 667 (S): CB 63.099 63.099 62.349 0.750 RESID 667 (S): H 7.959 7.959 8.116 -0.157 RESID 668 (V): N 114.510 114.510 114.508 0.002 RESID 668 (V): HA 3.809 3.809 3.824 -0.015 RESID 668 (V): CA 62.152 62.152 63.145 -0.993 RESID 668 (V): CB 31.112 31.112 31.640 -0.528 RESID 668 (V): H 6.671 6.671 6.888 -0.217 RESID 669 (H): N 120.261 120.261 119.510 0.751 RESID 669 (H): HA 4.240 4.240 4.399 -0.159 RESID 669 (H): CA 55.665 55.665 54.768 0.897 RESID 669 (H): CB 29.748 29.748 29.053 0.695 RESID 669 (H): H 7.210 7.210 7.699 -0.489 RESID 670 (L): N 123.545 123.545 126.078 -2.533 RESID 670 (L): HA 3.874 3.874 3.964 -0.090 RESID 670 (L): CA 56.523 56.523 57.223 -0.700 RESID 670 (L): CB 41.324 41.324 42.029 -0.705 RESID 670 (L): H 9.109 9.109 8.814 0.295 RESID 671 (W): N 107.363 107.363 112.140 -4.777 RESID 671 (W): HA 4.707 4.707 4.558 0.149 RESID 671 (W): CA 53.017 53.017 55.075 -2.058 RESID 671 (W): CB 32.982 32.982 28.177 4.805 RESID 671 (W): H 6.363 6.363 6.955 -0.592 RESID 672 (Y): N 122.656 122.656 122.237 0.419 RESID 672 (Y): HA 5.119 5.119 4.835 0.284 RESID 672 (Y): CA 59.397 59.397 59.053 0.344 RESID 672 (Y): CB 38.439 38.439 38.666 -0.227 RESID 672 (Y): H 7.470 7.470 8.029 -0.559 RESID 673 (A): N 129.734 129.734 128.700 1.034 RESID 673 (A): HA 4.564 4.564 4.659 -0.095 RESID 673 (A): CA 51.387 51.387 51.295 0.092 RESID 673 (A): CB 22.093 22.093 19.924 2.169 RESID 673 (A): H 9.121 9.121 8.949 0.172 RESID 674 (G): N 103.472 103.472 108.756 -5.284 RESID 674 (G): CA 44.938 44.938 46.895 -1.957 RESID 674 (G): H 5.211 5.211 7.458 -2.247 RESID 675 (P): HA 5.039 5.039 4.367 0.672 RESID 675 (P): CA 62.400 62.400 63.269 -0.869 RESID 675 (P): CB 30.129 30.129 31.771 -1.642 RESID 676 (M): N 126.281 126.281 120.820 5.461 RESID 676 (M): HA 4.179 4.179 4.179 -0.000 RESID 676 (M): CA 56.351 56.351 55.620 0.731 RESID 676 (M): CB 35.743 35.743 32.622 3.121 RESID 676 (M): H 8.089 8.089 7.599 0.490 RESID 677 (E): N 126.079 126.079 125.110 0.969 RESID 677 (E): HA 4.341 4.341 4.188 0.153 RESID 677 (E): CA 55.731 55.731 55.934 -0.203 RESID 677 (E): CB 30.559 30.559 30.563 -0.004 RESID 677 (E): H 8.747 8.747 8.178 0.569 RESID 678 (R): N 124.055 124.055 124.085 -0.030 RESID 678 (R): HA 3.251 3.251 3.817 -0.566 RESID 678 (R): CA 60.814 60.814 59.778 1.036 RESID 678 (R): CB 29.983 29.983 29.096 0.887 RESID 678 (R): H 9.104 9.104 8.829 0.275 RESID 679 (A): N 118.664 118.664 118.777 -0.113 RESID 679 (A): HA 4.006 4.006 4.084 -0.078 RESID 679 (A): CA 55.179 55.179 54.725 0.454 RESID 679 (A): CB 18.103 18.103 18.061 0.042 RESID 679 (A): H 8.714 8.714 8.385 0.329 RESID 680 (G): N 106.394 106.394 105.685 0.709 RESID 680 (G): CA 46.816 46.816 45.716 1.100 RESID 680 (G): H 7.243 7.243 8.069 -0.826 RESID 681 (A): N 124.684 124.684 125.022 -0.338 RESID 681 (A): HA 3.963 3.963 3.875 0.088 RESID 681 (A): CA 54.544 54.544 54.980 -0.436 RESID 681 (A): CB 18.889 18.889 18.243 0.646 RESID 681 (A): H 7.596 7.596 8.470 -0.874 RESID 682 (E): N 115.855 115.855 117.475 -1.620 RESID 682 (E): HA 3.727 3.727 4.023 -0.296 RESID 682 (E): CA 60.292 60.292 59.471 0.820 RESID 682 (E): CB 28.244 28.244 29.103 -0.859 RESID 682 (E): H 8.235 8.235 8.916 -0.681 RESID 683 (S): N 112.970 112.970 115.213 -2.243 RESID 683 (S): HA 4.185 4.185 4.247 -0.062 RESID 683 (S): CB 62.858 62.858 62.696 0.162 RESID 683 (S): H 7.761 7.761 7.670 0.091 RESID 684 (I): N 119.799 119.799 121.031 -1.232 RESID 684 (I): HA 3.937 3.937 3.920 0.017 RESID 684 (I): CA 63.728 63.728 64.425 -0.697 RESID 684 (I): CB 38.472 38.472 38.423 0.049 RESID 684 (I): H 7.537 7.537 7.478 0.059 RESID 685 (L): N 117.098 117.098 120.778 -3.680 RESID 685 (L): HA 4.145 4.145 3.921 0.224 RESID 685 (L): CA 55.314 55.314 58.400 -3.086 RESID 685 (L): CB 43.547 43.547 41.138 2.409 RESID 685 (L): H 7.456 7.456 8.388 -0.932 RESID 686 (A): N 121.254 121.254 121.321 -0.067 RESID 686 (A): HA 3.717 3.717 3.954 -0.237 RESID 686 (A): CA 56.446 56.446 55.587 0.859 RESID 686 (A): CB 18.792 18.792 18.021 0.771 RESID 686 (A): H 7.567 7.567 8.956 -1.389 RESID 687 (N): N 112.860 112.860 115.121 -2.261 RESID 687 (N): HA 4.972 4.972 4.635 0.337 RESID 687 (N): CA 52.045 52.045 54.194 -2.149 RESID 687 (N): CB 38.406 38.406 39.118 -0.712 RESID 687 (N): H 8.476 8.476 7.840 0.636 RESID 688 (R): N 117.676 117.676 119.113 -1.437 RESID 688 (R): HA 4.595 4.595 4.477 0.118 RESID 688 (R): CA 52.016 52.016 55.858 -3.842 RESID 688 (R): CB 29.096 29.096 31.967 -2.871 RESID 688 (R): H 7.283 7.283 7.940 -0.657 RESID 689 (S): N 114.481 114.481 113.897 0.584 RESID 689 (S): HA 4.345 4.345 4.420 -0.075 RESID 689 (S): CA 58.465 58.465 58.437 0.028 RESID 689 (S): CB 64.373 64.373 64.066 0.307 RESID 689 (S): H 8.444 8.444 8.588 -0.144 RESID 690 (D): N 125.581 125.581 122.389 3.192 RESID 690 (D): HA 4.453 4.453 4.266 0.187 RESID 690 (D): CA 56.303 56.303 56.993 -0.690 RESID 690 (D): CB 40.748 40.748 40.840 -0.092 RESID 690 (D): H 8.959 8.959 8.687 0.272 RESID 691 (G): N 108.240 108.240 113.992 -5.752 RESID 691 (G): CA 45.159 45.159 44.743 0.416 RESID 691 (G): H 9.595 9.595 9.026 0.569 RESID 692 (T): N 120.797 120.797 121.523 -0.726 RESID 692 (T): HA 5.816 5.816 5.003 0.813 RESID 692 (T): CA 63.419 63.419 65.792 -2.373 RESID 692 (T): CB 67.888 67.888 69.294 -1.406 RESID 692 (T): H 8.243 8.243 7.962 0.281 RESID 693 (F): N 124.100 124.100 121.940 2.160 RESID 693 (F): HA 6.022 6.022 5.924 0.098 RESID 693 (F): CA 55.149 55.149 55.473 -0.324 RESID 693 (F): CB 45.023 45.023 43.203 1.820 RESID 693 (F): H 8.981 8.981 9.157 -0.176 RESID 694 (L): N 115.868 115.868 113.782 2.086 RESID 694 (L): HA 5.092 5.092 5.502 -0.410 RESID 694 (L): CA 53.134 53.134 54.865 -1.731 RESID 694 (L): CB 47.132 47.132 45.234 1.898 RESID 694 (L): H 9.078 9.078 9.198 -0.120 RESID 695 (V): N 120.878 120.878 116.960 3.918 RESID 695 (V): HA 5.267 5.267 5.009 0.258 RESID 695 (V): CA 61.052 61.052 60.529 0.523 RESID 695 (V): CB 34.126 34.126 36.174 -2.048 RESID 695 (V): H 9.186 9.186 9.075 0.111 RESID 696 (R): N 122.571 122.571 122.179 0.392 RESID 696 (R): HA 5.309 5.309 4.815 0.494 RESID 696 (R): CA 51.608 51.608 54.230 -2.622 RESID 696 (R): CB 33.983 33.983 33.137 0.846 RESID 696 (R): H 9.578 9.578 8.083 1.495 RESID 697 (Q): N 124.563 124.563 120.339 4.224 RESID 697 (Q): H 7.978 7.978 9.090 -1.112 RESID 700 (K): HA 4.565 4.565 4.842 -0.277 RESID 705 (F): HA 5.578 5.578 4.924 0.654 RESID 705 (F): CA 56.172 56.172 55.341 0.831 RESID 705 (F): CB 44.939 44.939 40.436 4.503 RESID 706 (A): N 120.633 120.633 124.790 -4.157 RESID 706 (A): HA 5.298 5.298 5.212 0.086 RESID 706 (A): CA 51.199 51.199 51.721 -0.522 RESID 706 (A): CB 22.244 22.244 22.791 -0.547 RESID 706 (A): H 9.443 9.443 8.659 0.784 RESID 707 (I): N 120.657 120.657 120.747 -0.090 RESID 707 (I): HA 5.046 5.046 4.867 0.179 RESID 707 (I): CA 60.110 60.110 60.268 -0.158 RESID 707 (I): CB 41.247 41.247 40.204 1.043 RESID 707 (I): H 9.539 9.539 8.406 1.133 RESID 708 (S): N 123.520 123.520 123.397 0.123 RESID 708 (S): HA 5.572 5.572 5.154 0.418 RESID 708 (S): CA 58.172 58.172 57.830 0.343 RESID 708 (S): CB 65.215 65.215 64.288 0.927 RESID 708 (S): H 8.974 8.974 9.485 -0.511 RESID 709 (I): N 122.341 122.341 125.677 -3.336 RESID 709 (I): HA 5.199 5.199 4.825 0.374 RESID 709 (I): CA 57.953 57.953 59.970 -2.017 RESID 709 (I): CB 42.742 42.742 41.726 1.016 RESID 709 (I): H 8.967 8.967 9.053 -0.085 RESID 710 (K): N 129.170 129.170 127.066 2.104 RESID 710 (K): HA 4.652 4.652 4.833 -0.181 RESID 710 (K): CA 54.455 54.455 55.571 -1.115 RESID 710 (K): CB 33.131 33.131 32.941 0.189 RESID 710 (K): H 8.526 8.526 9.461 -0.935 RESID 711 (Y): N 129.258 129.258 128.647 0.611 RESID 711 (Y): HA 4.423 4.423 4.769 -0.346 RESID 711 (Y): CA 59.607 59.607 57.158 2.449 RESID 711 (Y): CB 40.762 40.762 41.413 -0.651 RESID 711 (Y): H 9.101 9.101 9.468 -0.367 RESID 712 (N): N 128.098 128.098 125.605 2.493 RESID 712 (N): HA 4.038 4.038 4.413 -0.375 RESID 712 (N): CA 54.240 54.240 54.440 -0.200 RESID 712 (N): CB 36.737 36.737 37.613 -0.876 RESID 712 (N): H 8.922 8.922 10.230 -1.308 RESID 713 (V): N 114.027 114.027 108.943 5.084 RESID 713 (V): HA 3.607 3.607 3.784 -0.177 RESID 713 (V): CA 63.957 63.957 64.249 -0.292 RESID 713 (V): CB 31.371 31.371 30.991 0.380 RESID 713 (V): H 8.642 8.642 9.402 -0.760 RESID 714 (E): N 119.360 119.360 117.886 1.474 RESID 714 (E): HA 4.519 4.519 4.802 -0.283 RESID 714 (E): CA 54.795 54.795 54.767 0.028 RESID 714 (E): CB 33.523 33.523 34.345 -0.822 RESID 714 (E): H 7.630 7.630 7.246 0.384 RESID 715 (V): N 120.212 120.212 120.636 -0.424 RESID 715 (V): HA 4.358 4.358 4.810 -0.452 RESID 715 (V): CA 61.662 61.662 60.946 0.716 RESID 715 (V): CB 31.963 31.963 33.255 -1.292 RESID 715 (V): H 8.328 8.328 8.698 -0.370 RESID 716 (K): N 125.947 125.947 127.491 -1.544 RESID 716 (K): HA 4.309 4.309 4.635 -0.326 RESID 716 (K): CA 52.971 52.971 55.033 -2.062 RESID 716 (K): CB 34.121 34.121 33.856 0.265 RESID 716 (K): H 8.765 8.765 9.225 -0.460 RESID 717 (H): N 118.931 118.931 125.986 -7.055 RESID 717 (H): HA 5.655 5.655 5.595 0.060 RESID 717 (H): CA 54.412 54.412 54.723 -0.311 RESID 717 (H): CB 34.050 34.050 30.648 3.402 RESID 717 (H): H 8.353 8.353 8.837 -0.484 RESID 718 (I): N 125.077 125.077 126.198 -1.121 RESID 718 (I): HA 4.460 4.460 4.250 0.210 RESID 718 (I): CA 59.723 59.723 58.472 1.251 RESID 718 (I): CB 42.756 42.756 39.912 2.844 RESID 718 (I): H 9.803 9.803 8.540 1.263 RESID 719 (K): N 129.076 129.076 125.987 3.089 RESID 719 (K): H 9.011 9.011 8.566 0.445 RESID 720 (I): HA 4.437 4.437 4.355 0.082 RESID 720 (I): CA 60.639 60.639 61.013 -0.374 RESID 720 (I): CB 38.204 38.204 38.747 -0.543 RESID 721 (M): HA 4.645 4.645 4.508 0.137 RESID 721 (M): CA 55.188 55.188 56.357 -1.169 RESID 721 (M): CB 34.335 34.335 35.037 -0.702 RESID 722 (T): N 112.877 112.877 114.411 -1.534 RESID 722 (T): HA 5.052 5.052 4.937 0.115 RESID 722 (T): CA 59.653 59.653 60.935 -1.282 RESID 722 (T): CB 70.455 70.455 70.164 0.291 RESID 722 (T): H 8.551 8.551 7.973 0.578 RESID 723 (A): N 125.685 125.685 127.167 -1.482 RESID 723 (A): HA 4.291 4.291 4.384 -0.093 RESID 723 (A): CA 52.937 52.937 53.187 -0.250 RESID 723 (A): CB 20.204 20.204 19.260 0.944 RESID 723 (A): H 7.653 7.653 8.381 -0.728 RESID 724 (E): N 119.015 119.015 122.801 -3.786 RESID 724 (E): HA 3.844 3.844 4.209 -0.365 RESID 724 (E): CA 56.983 56.983 55.161 1.822 RESID 724 (E): CB 27.491 27.491 27.629 -0.138 RESID 724 (E): H 9.128 9.128 8.646 0.482 RESID 725 (G): N 105.451 105.451 106.265 -0.814 RESID 725 (G): CA 45.605 45.605 45.711 -0.106 RESID 725 (G): H 8.327 8.327 8.515 -0.188 RESID 726 (L): N 119.657 119.657 117.814 1.843 RESID 726 (L): HA 4.896 4.896 5.185 -0.289 RESID 726 (L): CA 53.042 53.042 52.987 0.055 RESID 726 (L): CB 44.321 44.321 45.781 -1.460 RESID 726 (L): H 7.327 7.327 7.362 -0.035 RESID 727 (Y): N 120.023 120.023 118.752 1.271 RESID 727 (Y): HA 5.072 5.072 5.738 -0.666 RESID 727 (Y): CA 57.129 57.129 56.508 0.621 RESID 727 (Y): CB 40.985 40.985 41.857 -0.872 RESID 727 (Y): H 9.042 9.042 9.827 -0.785 RESID 728 (R): N 118.994 118.994 120.009 -1.015 RESID 728 (R): HA 5.158 5.158 4.966 0.192 RESID 728 (R): CA 55.679 55.679 55.582 0.097 RESID 728 (R): CB 33.960 33.960 33.029 0.930 RESID 728 (R): H 8.972 8.972 9.132 -0.160 RESID 729 (I): N 113.700 113.700 118.791 -5.091 RESID 729 (I): HA 4.863 4.863 4.370 0.493 RESID 729 (I): CA 61.842 61.842 61.080 0.762 RESID 729 (I): CB 39.840 39.840 37.264 2.576 RESID 729 (I): H 9.669 9.669 9.042 0.627 RESID 730 (T): N 113.976 113.976 114.164 -0.188 RESID 730 (T): HA 4.645 4.645 4.473 0.172 RESID 730 (T): CA 59.136 59.136 60.935 -1.799 RESID 730 (T): CB 70.647 70.647 70.882 -0.234 RESID 730 (T): H 8.034 8.034 7.599 0.435 RESID 731 (E): N 120.630 120.630 128.099 -7.469 RESID 731 (E): HA 3.945 3.945 4.083 -0.138 RESID 731 (E): CA 58.559 58.559 59.196 -0.637 RESID 731 (E): CB 29.531 29.531 28.272 1.259 RESID 731 (E): H 8.713 8.713 8.936 -0.223 RESID 732 (K): N 114.912 114.912 116.407 -1.495 RESID 732 (K): HA 4.026 4.026 4.282 -0.256 RESID 732 (K): CA 57.421 57.421 56.974 0.447 RESID 732 (K): CB 33.066 33.066 32.716 0.350 RESID 732 (K): H 7.920 7.920 7.785 0.135 RESID 733 (K): N 118.992 118.992 119.583 -0.591 RESID 733 (K): HA 4.194 4.194 4.643 -0.449 RESID 733 (K): CA 55.184 55.184 54.388 0.796 RESID 733 (K): CB 34.592 34.592 36.812 -2.220 RESID 733 (K): H 6.907 6.907 8.233 -1.326 RESID 734 (A): N 127.126 127.126 120.673 6.453 RESID 734 (A): HA 4.963 4.963 4.726 0.237 RESID 734 (A): CA 50.034 50.034 52.410 -2.376 RESID 734 (A): CB 23.130 23.130 20.121 3.009 RESID 734 (A): H 8.011 8.011 8.323 -0.312 RESID 735 (F): N 116.985 116.985 121.672 -4.687 RESID 735 (F): HA 4.757 4.757 4.819 -0.062 RESID 735 (F): CA 56.854 56.854 56.384 0.470 RESID 735 (F): CB 43.677 43.677 43.430 0.247 RESID 735 (F): H 9.112 9.112 9.428 -0.316 RESID 736 (R): N 119.495 119.495 121.711 -2.216 RESID 736 (R): HA 4.501 4.501 4.375 0.126 RESID 736 (R): CA 56.994 56.994 58.311 -1.317 RESID 736 (R): CB 30.134 30.134 30.904 -0.770 RESID 736 (R): H 9.105 9.105 8.844 0.261 RESID 737 (G): N 104.035 104.035 103.530 0.505 RESID 737 (G): CA 44.803 44.803 43.550 1.254 RESID 737 (G): H 7.145 7.145 7.476 -0.331 RESID 738 (L): N 120.978 120.978 123.481 -2.503 RESID 738 (L): HA 3.375 3.375 3.711 -0.336 RESID 738 (L): CA 57.113 57.113 58.423 -1.310 RESID 738 (L): CB 42.102 42.102 41.370 0.733 RESID 738 (L): H 7.856 7.856 8.236 -0.380 RESID 739 (T): N 112.335 112.335 112.562 -0.227 RESID 739 (T): HA 3.575 3.575 3.975 -0.400 RESID 739 (T): CA 66.466 66.466 66.283 0.183 RESID 739 (T): CB 67.415 67.415 68.236 -0.821 RESID 739 (T): H 8.128 8.128 8.457 -0.329 RESID 740 (E): N 121.095 121.095 120.189 0.906 RESID 740 (E): HA 3.825 3.825 4.278 -0.453 RESID 740 (E): CA 60.108 60.108 58.226 1.882 RESID 740 (E): CB 29.568 29.568 29.545 0.023 RESID 740 (E): H 8.132 8.132 8.443 -0.311 RESID 741 (L): N 121.776 121.776 121.006 0.770 RESID 741 (L): HA 2.008 2.008 2.801 -0.793 RESID 741 (L): CA 58.593 58.593 56.349 2.244 RESID 741 (L): CB 41.953 41.953 41.854 0.099 RESID 741 (L): H 6.767 6.767 7.546 -0.779 RESID 742 (V): N 119.301 119.301 119.415 -0.114 RESID 742 (V): HA 2.721 2.721 3.140 -0.419 RESID 742 (V): CA 66.924 66.924 67.362 -0.438 RESID 742 (V): CB 31.237 31.237 31.006 0.231 RESID 742 (V): H 7.691 7.691 8.550 -0.859 RESID 743 (E): N 116.248 116.248 117.941 -1.693 RESID 743 (E): HA 4.054 4.054 3.935 0.119 RESID 743 (E): CA 59.061 59.061 58.817 0.244 RESID 743 (E): CB 29.409 29.409 29.486 -0.077 RESID 743 (E): H 8.176 8.176 7.519 0.657 RESID 744 (F): N 119.391 119.391 119.562 -0.171 RESID 744 (F): HA 3.894 3.894 4.387 -0.493 RESID 744 (F): CA 62.586 62.586 60.216 2.370 RESID 744 (F): CB 39.875 39.875 39.575 0.300 RESID 744 (F): H 7.567 7.567 7.550 0.017 RESID 745 (Y): N 117.678 117.678 118.269 -0.591 RESID 745 (Y): HA 4.979 4.979 4.198 0.781 RESID 745 (Y): CA 60.938 60.938 57.376 3.562 RESID 745 (Y): CB 36.848 36.848 36.788 0.061 RESID 745 (Y): H 7.527 7.527 7.851 -0.324 RESID 746 (Q): N 118.450 118.450 118.342 0.108 RESID 746 (Q): HA 4.331 4.331 3.755 0.576 RESID 746 (Q): CA 58.212 58.212 58.646 -0.434 RESID 746 (Q): CB 30.218 30.218 28.282 1.935 RESID 746 (Q): H 7.884 7.884 7.580 0.304 RESID 747 (Q): N 114.603 114.603 113.293 1.310 RESID 747 (Q): HA 4.261 4.261 4.251 0.010 RESID 747 (Q): CA 55.356 55.356 55.574 -0.218 RESID 747 (Q): CB 30.837 30.837 29.665 1.173 RESID 747 (Q): H 6.870 6.870 7.335 -0.465 RESID 748 (N): N 119.068 119.068 117.844 1.224 RESID 748 (N): HA 4.452 4.452 4.657 -0.205 RESID 748 (N): CA 52.094 52.094 51.539 0.555 RESID 748 (N): CB 41.310 41.310 39.362 1.948 RESID 748 (N): H 7.448 7.448 7.140 0.308 RESID 749 (S): N 111.498 111.498 119.597 -8.099 RESID 749 (S): HA 3.732 3.732 4.073 -0.341 RESID 749 (S): CA 58.103 58.103 59.264 -1.161 RESID 749 (S): CB 62.795 62.795 63.496 -0.701 RESID 749 (S): H 8.194 8.194 8.740 -0.546 RESID 750 (L): N 126.044 126.044 127.077 -1.033 RESID 750 (L): HA 4.173 4.173 3.374 0.799 RESID 750 (L): CA 57.145 57.145 58.063 -0.918 RESID 750 (L): CB 42.533 42.533 41.038 1.495 RESID 750 (L): H 8.367 8.367 9.217 -0.850 RESID 751 (K): N 121.037 121.037 117.430 3.607 RESID 751 (K): HA 4.225 4.225 4.123 0.102 RESID 751 (K): CA 57.833 57.833 58.528 -0.695 RESID 751 (K): CB 32.158 32.158 31.046 1.112 RESID 751 (K): H 8.329 8.329 7.987 0.342 RESID 752 (D): N 116.351 116.351 120.172 -3.821 RESID 752 (D): HA 4.387 4.387 4.395 -0.008 RESID 752 (D): CA 55.980 55.980 57.032 -1.052 RESID 752 (D): CB 41.000 41.000 41.560 -0.560 RESID 752 (D): H 7.246 7.246 7.612 -0.366 RESID 753 (C): N 115.599 115.599 116.910 -1.311 RESID 753 (C): HA 4.258 4.258 4.521 -0.263 RESID 753 (C): CA 59.020 59.020 61.229 -2.209 RESID 753 (C): CB 29.603 29.603 30.997 -1.394 RESID 753 (C): H 7.923 7.923 8.495 -0.572 RESID 754 (F): N 118.650 118.650 118.747 -0.097 RESID 754 (F): HA 4.703 4.703 4.298 0.405 RESID 754 (F): CA 56.359 56.359 59.761 -3.402 RESID 754 (F): CB 40.918 40.918 39.199 1.719 RESID 754 (F): H 8.064 8.064 8.630 -0.566 RESID 755 (K): N 122.591 122.591 123.312 -0.721 RESID 755 (K): HA 4.128 4.128 4.199 -0.071 RESID 755 (K): CA 58.951 58.951 58.663 0.288 RESID 755 (K): CB 32.380 32.380 31.847 0.533 RESID 755 (K): H 8.362 8.362 8.602 -0.240 RESID 756 (S): N 112.333 112.333 113.903 -1.570 RESID 756 (S): HA 4.287 4.287 4.265 0.022 RESID 756 (S): CA 58.835 58.835 58.670 0.165 RESID 756 (S): CB 63.096 63.096 63.508 -0.412 RESID 756 (S): H 8.399 8.399 7.972 0.427 RESID 757 (L): N 125.918 125.918 125.588 0.330 RESID 757 (L): HA 3.909 3.909 3.929 -0.020 RESID 757 (L): CA 52.643 52.643 55.845 -3.202 RESID 757 (L): CB 41.585 41.585 41.268 0.317 RESID 757 (L): H 7.866 7.866 7.815 0.051 RESID 758 (D): N 119.829 119.829 127.364 -7.535 RESID 758 (D): HA 4.488 4.488 4.786 -0.298 RESID 758 (D): CA 51.833 51.833 53.267 -1.434 RESID 758 (D): CB 38.692 38.692 40.684 -1.992 RESID 758 (D): H 6.624 6.624 8.355 -1.731 RESID 759 (T): N 115.684 115.684 116.372 -0.688 RESID 759 (T): HA 4.620 4.620 4.421 0.199 RESID 759 (T): CA 59.935 59.935 61.018 -1.083 RESID 759 (T): CB 68.841 68.841 69.876 -1.035 RESID 759 (T): H 7.530 7.530 7.607 -0.077 RESID 760 (T): N 113.912 113.912 111.828 2.084 RESID 760 (T): HA 4.521 4.521 4.298 0.223 RESID 760 (T): CA 60.598 60.598 59.721 0.877 RESID 760 (T): CB 70.926 70.926 71.084 -0.158 RESID 760 (T): H 7.484 7.484 8.022 -0.538 RESID 761 (L): N 117.851 117.851 122.075 -4.224 RESID 761 (L): HA 3.487 3.487 3.419 0.068 RESID 761 (L): CA 53.645 53.645 54.200 -0.555 RESID 761 (L): CB 36.221 36.221 38.351 -2.130 RESID 761 (L): H 8.215 8.215 8.405 -0.191 RESID 762 (Q): N 125.685 125.685 121.069 4.616 RESID 762 (Q): HA 3.885 3.885 3.763 0.122 RESID 762 (Q): CA 59.688 59.688 58.074 1.614 RESID 762 (Q): CB 30.738 30.738 28.762 1.976 RESID 762 (Q): H 7.062 7.062 8.194 -1.132 RESID 763 (F): N 115.488 115.488 111.356 4.132 RESID 763 (F): HA 5.507 5.507 5.163 0.344 RESID 763 (F): CA 53.076 53.076 54.495 -1.419 RESID 763 (F): CB 40.964 40.964 39.634 1.330 RESID 763 (F): H 7.908 7.908 7.233 0.675 RESID 764 (P): HA 3.585 3.585 4.212 -0.627 RESID 764 (P): CA 62.683 62.683 61.999 0.684 RESID 764 (P): CB 32.426 32.426 32.036 0.390 RESID 765 (F): N 120.710 120.710 122.044 -1.334 RESID 765 (F): HA 4.102 4.102 4.232 -0.130 RESID 765 (F): CA 60.580 60.580 59.964 0.617 RESID 765 (F): CB 38.308 38.308 38.209 0.099 RESID 765 (F): H 8.268 8.268 9.279 -1.011 RESID 766 (K): N 119.510 119.510 117.793 1.717 RESID 766 (K): HA 3.914 3.914 3.356 0.558 RESID 766 (K): CA 56.842 56.842 56.992 -0.150 RESID 766 (K): CB 32.776 32.776 32.083 0.693 RESID 766 (K): H 6.766 6.766 7.447 -0.681 N HA C CA CB H RESID 663 (M): ----- -0.183 ----- -0.287 -0.914 ----- RESID 664 (Q): 0.055 0.198 ----- -0.674 1.087 -0.308 RESID 665 (D): 4.020 0.039 ----- 0.053 1.748 -0.217 RESID 666 (L): 0.765 -0.014 ----- -0.517 -0.117 0.342 RESID 667 (S): -2.396 -0.104 ----- ----- 0.750 -0.157 RESID 668 (V): 0.002 -0.015 ----- -0.993 -0.528 -0.217 RESID 669 (H): 0.751 -0.159 ----- 0.897 0.695 -0.489 RESID 670 (L): -2.533 -0.090 ----- -0.700 -0.705 0.295 RESID 671 (W): -4.777 0.149 ----- -2.058 4.805 -0.592 RESID 672 (Y): 0.419 0.284 ----- 0.344 -0.227 -0.559 RESID 673 (A): 1.034 -0.095 ----- 0.092 2.169 0.172 RESID 674 (G): -5.284 ----- ----- -1.957 ----- -2.247 RESID 675 (P): ----- 0.672 ----- -0.869 -1.642 ----- RESID 676 (M): 5.461 -0.000 ----- 0.731 3.121 0.490 RESID 677 (E): 0.969 0.153 ----- -0.203 -0.004 0.569 RESID 678 (R): -0.030 -0.566 ----- 1.036 0.887 0.275 RESID 679 (A): -0.113 -0.078 ----- 0.454 0.042 0.329 RESID 680 (G): 0.709 ----- ----- 1.100 ----- -0.826 RESID 681 (A): -0.338 0.088 ----- -0.436 0.646 -0.874 RESID 682 (E): -1.620 -0.296 ----- 0.820 -0.859 -0.681 RESID 683 (S): -2.243 -0.062 ----- ----- 0.162 0.091 RESID 684 (I): -1.232 0.017 ----- -0.697 0.049 0.059 RESID 685 (L): -3.680 0.224 ----- -3.086 2.409 -0.932 RESID 686 (A): -0.067 -0.237 ----- 0.859 0.771 -1.389 RESID 687 (N): -2.261 0.337 ----- -2.149 -0.712 0.636 RESID 688 (R): -1.437 0.118 ----- -3.842 -2.871 -0.657 RESID 689 (S): 0.584 -0.075 ----- 0.028 0.307 -0.144 RESID 690 (D): 3.192 0.187 ----- -0.690 -0.092 0.272 RESID 691 (G): -5.752 ----- ----- 0.416 ----- 0.569 RESID 692 (T): -0.726 0.813 ----- -2.373 -1.406 0.281 RESID 693 (F): 2.160 0.098 ----- -0.324 1.820 -0.176 RESID 694 (L): 2.086 -0.410 ----- -1.731 1.898 -0.120 RESID 695 (V): 3.918 0.258 ----- 0.523 -2.048 0.111 RESID 696 (R): 0.392 0.494 ----- -2.622 0.846 1.495 RESID 697 (Q): 4.224 ----- ----- ----- ----- -1.112 RESID 700 (K): ----- -0.277 ----- ----- ----- ----- RESID 705 (F): ----- 0.654 ----- 0.831 4.503 ----- RESID 706 (A): -4.157 0.086 ----- -0.522 -0.547 0.784 RESID 707 (I): -0.090 0.179 ----- -0.158 1.043 1.133 RESID 708 (S): 0.123 0.418 ----- 0.343 0.927 -0.511 RESID 709 (I): -3.336 0.374 ----- -2.017 1.016 -0.085 RESID 710 (K): 2.104 -0.181 ----- -1.115 0.189 -0.935 RESID 711 (Y): 0.611 -0.346 ----- 2.449 -0.651 -0.367 RESID 712 (N): 2.493 -0.375 ----- -0.200 -0.876 -1.308 RESID 713 (V): 5.084 -0.177 ----- -0.292 0.380 -0.760 RESID 714 (E): 1.474 -0.283 ----- 0.028 -0.822 0.384 RESID 715 (V): -0.424 -0.452 ----- 0.716 -1.292 -0.370 RESID 716 (K): -1.544 -0.326 ----- -2.062 0.265 -0.460 RESID 717 (H): -7.055 0.060 ----- -0.311 3.402 -0.484 RESID 718 (I): -1.121 0.210 ----- 1.251 2.844 1.263 RESID 719 (K): 3.089 ----- ----- ----- ----- 0.445 RESID 720 (I): ----- 0.082 ----- -0.374 -0.543 ----- RESID 721 (M): ----- 0.137 ----- -1.169 -0.702 ----- RESID 722 (T): -1.534 0.115 ----- -1.282 0.291 0.578 RESID 723 (A): -1.482 -0.093 ----- -0.250 0.944 -0.728 RESID 724 (E): -3.786 -0.365 ----- 1.822 -0.138 0.482 RESID 725 (G): -0.814 ----- ----- -0.106 ----- -0.188 RESID 726 (L): 1.843 -0.289 ----- 0.055 -1.460 -0.035 RESID 727 (Y): 1.271 -0.666 ----- 0.621 -0.872 -0.785 RESID 728 (R): -1.015 0.192 ----- 0.097 0.930 -0.160 RESID 729 (I): -5.091 0.493 ----- 0.762 2.576 0.627 RESID 730 (T): -0.188 0.172 ----- -1.799 -0.234 0.435 RESID 731 (E): -7.469 -0.138 ----- -0.637 1.259 -0.223 RESID 732 (K): -1.495 -0.256 ----- 0.447 0.350 0.135 RESID 733 (K): -0.591 -0.449 ----- 0.796 -2.220 -1.326 RESID 734 (A): 6.453 0.237 ----- -2.376 3.009 -0.312 RESID 735 (F): -4.687 -0.062 ----- 0.470 0.247 -0.316 RESID 736 (R): -2.216 0.126 ----- -1.317 -0.770 0.261 RESID 737 (G): 0.505 ----- ----- 1.254 ----- -0.331 RESID 738 (L): -2.503 -0.336 ----- -1.310 0.733 -0.380 RESID 739 (T): -0.227 -0.400 ----- 0.183 -0.821 -0.329 RESID 740 (E): 0.906 -0.453 ----- 1.882 0.023 -0.311 RESID 741 (L): 0.770 -0.793 ----- 2.244 0.099 -0.779 RESID 742 (V): -0.114 -0.419 ----- -0.438 0.231 -0.859 RESID 743 (E): -1.693 0.119 ----- 0.244 -0.077 0.657 RESID 744 (F): -0.171 -0.493 ----- 2.370 0.300 0.017 RESID 745 (Y): -0.591 0.781 ----- 3.562 0.061 -0.324 RESID 746 (Q): 0.108 0.576 ----- -0.434 1.935 0.304 RESID 747 (Q): 1.310 0.010 ----- -0.218 1.173 -0.465 RESID 748 (N): 1.224 -0.205 ----- 0.555 1.948 0.308 RESID 749 (S): -8.099 -0.341 ----- -1.161 -0.701 -0.546 RESID 750 (L): -1.033 0.799 ----- -0.918 1.495 -0.850 RESID 751 (K): 3.607 0.102 ----- -0.695 1.112 0.342 RESID 752 (D): -3.821 -0.008 ----- -1.052 -0.560 -0.366 RESID 753 (C): -1.311 -0.263 ----- -2.209 -1.394 -0.572 RESID 754 (F): -0.097 0.405 ----- -3.402 1.719 -0.566 RESID 755 (K): -0.721 -0.071 ----- 0.288 0.533 -0.240 RESID 756 (S): -1.570 0.022 ----- 0.165 -0.412 0.427 RESID 757 (L): 0.330 -0.020 ----- -3.202 0.317 0.051 RESID 758 (D): -7.535 -0.298 ----- -1.434 -1.992 -1.731 RESID 759 (T): -0.688 0.199 ----- -1.083 -1.035 -0.077 RESID 760 (T): 2.084 0.223 ----- 0.877 -0.158 -0.538 RESID 761 (L): -4.224 0.068 ----- -0.555 -2.130 -0.191 RESID 762 (Q): 4.616 0.122 ----- 1.614 1.976 -1.132 RESID 763 (F): 4.132 0.344 ----- -1.419 1.330 0.675 RESID 764 (P): ----- -0.627 ----- 0.684 0.390 ----- RESID 765 (F): -1.334 -0.130 ----- 0.617 0.099 -1.011 RESID 766 (K): 1.717 0.558 ----- -0.150 0.693 -0.681 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 91 Average Difference: 0.458 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 100 Average Difference: -0.021 +/- 0.352 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: 1.356 ppm Count: 94 Average Difference: 0.286 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 91 Average Difference: -0.349 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 91 Average Difference: 0.198 +/- 0.642 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.695 -0.069 RESID 662 (H): CA 56.778 56.778 57.082 -0.304 RESID 662 (H): CB 31.154 31.154 31.751 -0.597 RESID 663 (M): HA 4.393 4.393 4.332 0.061 RESID 663 (M): CA 55.716 55.716 55.533 0.183 RESID 663 (M): CB 32.531 32.531 32.408 0.123 RESID 664 (Q): N 121.461 121.461 121.490 -0.029 RESID 664 (Q): HA 4.194 4.194 4.438 -0.244 RESID 664 (Q): CA 56.303 56.303 55.187 1.116 RESID 664 (Q): CB 29.487 29.487 28.859 0.628 RESID 664 (Q): H 8.347 8.347 8.190 0.157 RESID 665 (D): N 121.497 121.497 121.565 -0.068 RESID 665 (D): HA 4.498 4.498 4.511 -0.013 RESID 665 (D): CA 54.025 54.025 54.107 -0.082 RESID 665 (D): CB 40.688 40.688 39.131 1.557 RESID 665 (D): H 8.265 8.265 8.239 0.026 RESID 666 (L): N 123.706 123.706 123.726 -0.020 RESID 666 (L): HA 3.897 3.897 3.632 0.265 RESID 666 (L): CA 55.680 55.680 56.849 -1.169 RESID 666 (L): CB 40.822 40.822 40.510 0.312 RESID 666 (L): H 8.092 8.092 7.847 0.245 RESID 667 (S): N 111.906 111.906 113.180 -1.274 RESID 667 (S): HA 4.138 4.138 4.379 -0.241 RESID 667 (S): CB 63.099 63.099 62.708 0.391 RESID 667 (S): H 7.959 7.959 7.987 -0.028 RESID 668 (V): N 114.510 114.510 116.288 -1.778 RESID 668 (V): HA 3.809 3.809 3.764 0.045 RESID 668 (V): CA 62.152 62.152 63.427 -1.275 RESID 668 (V): CB 31.112 31.112 31.276 -0.164 RESID 668 (V): H 6.671 6.671 7.291 -0.620 RESID 669 (H): N 120.261 120.261 119.829 0.432 RESID 669 (H): HA 4.240 4.240 4.254 -0.014 RESID 669 (H): CA 55.665 55.665 54.791 0.874 RESID 669 (H): CB 29.748 29.748 28.125 1.623 RESID 669 (H): H 7.210 7.210 7.813 -0.603 RESID 670 (L): N 123.545 123.545 125.951 -2.406 RESID 670 (L): HA 3.874 3.874 3.929 -0.055 RESID 670 (L): CA 56.523 56.523 57.178 -0.655 RESID 670 (L): CB 41.324 41.324 41.928 -0.604 RESID 670 (L): H 9.109 9.109 8.705 0.404 RESID 671 (W): N 107.363 107.363 111.928 -4.565 RESID 671 (W): HA 4.707 4.707 4.720 -0.013 RESID 671 (W): CA 53.017 53.017 54.984 -1.967 RESID 671 (W): CB 32.982 32.982 28.328 4.654 RESID 671 (W): H 6.363 6.363 6.692 -0.329 RESID 672 (Y): N 122.656 122.656 122.724 -0.068 RESID 672 (Y): HA 5.119 5.119 4.971 0.148 RESID 672 (Y): CA 59.397 59.397 58.855 0.542 RESID 672 (Y): CB 38.439 38.439 38.400 0.039 RESID 672 (Y): H 7.470 7.470 8.212 -0.742 RESID 673 (A): N 129.734 129.734 129.946 -0.212 RESID 673 (A): HA 4.564 4.564 4.592 -0.028 RESID 673 (A): CA 51.387 51.387 52.295 -0.908 RESID 673 (A): CB 22.093 22.093 19.906 2.187 RESID 673 (A): H 9.121 9.121 8.916 0.205 RESID 674 (G): N 103.472 103.472 108.562 -5.090 RESID 674 (G): CA 44.938 44.938 45.614 -0.676 RESID 674 (G): H 5.211 5.211 7.148 -1.937 RESID 675 (P): HA 5.039 5.039 4.570 0.469 RESID 675 (P): CA 62.400 62.400 62.799 -0.399 RESID 675 (P): CB 30.129 30.129 30.223 -0.094 RESID 676 (M): N 126.281 126.281 120.656 5.625 RESID 676 (M): HA 4.179 4.179 4.740 -0.561 RESID 676 (M): CA 56.351 56.351 52.835 3.516 RESID 676 (M): CB 35.743 35.743 35.897 -0.154 RESID 676 (M): H 8.089 8.089 8.305 -0.216 RESID 677 (E): N 126.079 126.079 122.474 3.605 RESID 677 (E): HA 4.341 4.341 4.663 -0.322 RESID 677 (E): CA 55.731 55.731 54.317 1.414 RESID 677 (E): CB 30.559 30.559 31.806 -1.247 RESID 677 (E): H 8.747 8.747 8.449 0.298 RESID 678 (R): N 124.055 124.055 121.159 2.896 RESID 678 (R): HA 3.251 3.251 3.632 -0.381 RESID 678 (R): CA 60.814 60.814 59.944 0.870 RESID 678 (R): CB 29.983 29.983 29.227 0.756 RESID 678 (R): H 9.104 9.104 8.738 0.366 RESID 679 (A): N 118.664 118.664 119.117 -0.453 RESID 679 (A): HA 4.006 4.006 4.081 -0.075 RESID 679 (A): CA 55.179 55.179 55.250 -0.071 RESID 679 (A): CB 18.103 18.103 17.792 0.311 RESID 679 (A): H 8.714 8.714 8.401 0.313 RESID 680 (G): N 106.394 106.394 106.629 -0.235 RESID 680 (G): CA 46.816 46.816 46.454 0.362 RESID 680 (G): H 7.243 7.243 7.945 -0.702 RESID 681 (A): N 124.684 124.684 125.690 -1.006 RESID 681 (A): HA 3.963 3.963 3.785 0.178 RESID 681 (A): CA 54.544 54.544 55.223 -0.679 RESID 681 (A): CB 18.889 18.889 18.415 0.474 RESID 681 (A): H 7.596 7.596 8.688 -1.092 RESID 682 (E): N 115.855 115.855 118.147 -2.292 RESID 682 (E): HA 3.727 3.727 4.004 -0.277 RESID 682 (E): CA 60.292 60.292 59.373 0.919 RESID 682 (E): CB 28.244 28.244 29.362 -1.118 RESID 682 (E): H 8.235 8.235 8.924 -0.689 RESID 683 (S): N 112.970 112.970 116.850 -3.880 RESID 683 (S): HA 4.185 4.185 4.170 0.015 RESID 683 (S): CB 62.858 62.858 62.701 0.157 RESID 683 (S): H 7.761 7.761 8.428 -0.667 RESID 684 (I): N 119.799 119.799 123.065 -3.266 RESID 684 (I): HA 3.937 3.937 3.869 0.068 RESID 684 (I): CA 63.728 63.728 64.709 -0.981 RESID 684 (I): CB 38.472 38.472 38.158 0.314 RESID 684 (I): H 7.537 7.537 7.459 0.078 RESID 685 (L): N 117.098 117.098 120.369 -3.271 RESID 685 (L): HA 4.145 4.145 3.929 0.216 RESID 685 (L): CA 55.314 55.314 58.345 -3.031 RESID 685 (L): CB 43.547 43.547 41.148 2.399 RESID 685 (L): H 7.456 7.456 8.453 -0.997 RESID 686 (A): N 121.254 121.254 121.775 -0.521 RESID 686 (A): HA 3.717 3.717 3.955 -0.238 RESID 686 (A): CA 56.446 56.446 55.558 0.888 RESID 686 (A): CB 18.792 18.792 18.066 0.726 RESID 686 (A): H 7.567 7.567 9.094 -1.527 RESID 687 (N): N 112.860 112.860 113.962 -1.102 RESID 687 (N): HA 4.972 4.972 4.631 0.341 RESID 687 (N): CA 52.045 52.045 53.611 -1.567 RESID 687 (N): CB 38.406 38.406 39.167 -0.761 RESID 687 (N): H 8.476 8.476 7.869 0.607 RESID 688 (R): N 117.676 117.676 119.034 -1.358 RESID 688 (R): HA 4.595 4.595 4.509 0.086 RESID 688 (R): CA 52.016 52.016 55.025 -3.009 RESID 688 (R): CB 29.096 29.096 32.447 -3.351 RESID 688 (R): H 7.283 7.283 7.767 -0.484 RESID 689 (S): N 114.481 114.481 115.079 -0.598 RESID 689 (S): HA 4.345 4.345 4.467 -0.122 RESID 689 (S): CA 58.465 58.465 58.192 0.273 RESID 689 (S): CB 64.373 64.373 63.735 0.638 RESID 689 (S): H 8.444 8.444 8.482 -0.038 RESID 690 (D): N 125.581 125.581 120.548 5.033 RESID 690 (D): HA 4.453 4.453 4.342 0.111 RESID 690 (D): CA 56.303 56.303 54.955 1.348 RESID 690 (D): CB 40.748 40.748 40.067 0.681 RESID 690 (D): H 8.959 8.959 8.641 0.318 RESID 691 (G): N 108.240 108.240 112.648 -4.408 RESID 691 (G): CA 45.159 45.159 44.735 0.424 RESID 691 (G): H 9.595 9.595 9.028 0.567 RESID 692 (T): N 120.797 120.797 121.041 -0.244 RESID 692 (T): HA 5.816 5.816 4.833 0.983 RESID 692 (T): CA 63.419 63.419 65.663 -2.244 RESID 692 (T): CB 67.888 67.888 69.164 -1.276 RESID 692 (T): H 8.243 8.243 7.711 0.532 RESID 693 (F): N 124.100 124.100 123.268 0.832 RESID 693 (F): HA 6.022 6.022 5.908 0.114 RESID 693 (F): CA 55.149 55.149 55.267 -0.118 RESID 693 (F): CB 45.023 45.023 42.858 2.164 RESID 693 (F): H 8.981 8.981 9.189 -0.208 RESID 694 (L): N 115.868 115.868 115.042 0.826 RESID 694 (L): HA 5.092 5.092 5.538 -0.446 RESID 694 (L): CA 53.134 53.134 54.512 -1.378 RESID 694 (L): CB 47.132 47.132 45.621 1.511 RESID 694 (L): H 9.078 9.078 9.274 -0.196 RESID 695 (V): N 120.878 120.878 118.170 2.708 RESID 695 (V): HA 5.267 5.267 4.799 0.468 RESID 695 (V): CA 61.052 61.052 60.668 0.384 RESID 695 (V): CB 34.126 34.126 35.430 -1.304 RESID 695 (V): H 9.186 9.186 9.464 -0.278 RESID 696 (R): N 122.571 122.571 122.411 0.160 RESID 696 (R): HA 5.309 5.309 4.825 0.484 RESID 696 (R): CA 51.608 51.608 54.263 -2.655 RESID 696 (R): CB 33.983 33.983 32.583 1.400 RESID 696 (R): H 9.578 9.578 8.050 1.528 RESID 697 (Q): N 124.563 124.563 119.651 4.912 RESID 697 (Q): H 7.978 7.978 8.951 -0.973 RESID 700 (K): HA 4.565 4.565 4.605 -0.040 RESID 705 (F): HA 5.578 5.578 4.752 0.826 RESID 705 (F): CA 56.172 56.172 56.789 -0.617 RESID 705 (F): CB 44.939 44.939 41.417 3.522 RESID 706 (A): N 120.633 120.633 121.961 -1.328 RESID 706 (A): HA 5.298 5.298 5.317 -0.019 RESID 706 (A): CA 51.199 51.199 51.722 -0.523 RESID 706 (A): CB 22.244 22.244 22.680 -0.436 RESID 706 (A): H 9.443 9.443 8.858 0.585 RESID 707 (I): N 120.657 120.657 119.609 1.048 RESID 707 (I): HA 5.046 5.046 4.849 0.197 RESID 707 (I): CA 60.110 60.110 59.932 0.178 RESID 707 (I): CB 41.247 41.247 40.983 0.264 RESID 707 (I): H 9.539 9.539 9.088 0.451 RESID 708 (S): N 123.520 123.520 122.467 1.053 RESID 708 (S): HA 5.572 5.572 5.196 0.376 RESID 708 (S): CA 58.172 58.172 57.471 0.701 RESID 708 (S): CB 65.215 65.215 64.065 1.150 RESID 708 (S): H 8.974 8.974 9.471 -0.497 RESID 709 (I): N 122.341 122.341 125.660 -3.319 RESID 709 (I): HA 5.199 5.199 5.052 0.147 RESID 709 (I): CA 57.953 57.953 59.787 -1.834 RESID 709 (I): CB 42.742 42.742 42.276 0.466 RESID 709 (I): H 8.967 8.967 9.065 -0.098 RESID 710 (K): N 129.170 129.170 125.597 3.573 RESID 710 (K): HA 4.652 4.652 4.899 -0.247 RESID 710 (K): CA 54.455 54.455 55.352 -0.897 RESID 710 (K): CB 33.131 33.131 33.413 -0.283 RESID 710 (K): H 8.526 8.526 9.379 -0.853 RESID 711 (Y): N 129.258 129.258 128.838 0.420 RESID 711 (Y): HA 4.423 4.423 4.666 -0.243 RESID 711 (Y): CA 59.607 59.607 57.484 2.123 RESID 711 (Y): CB 40.762 40.762 41.714 -0.952 RESID 711 (Y): H 9.101 9.101 9.622 -0.521 RESID 712 (N): N 128.098 128.098 126.627 1.471 RESID 712 (N): HA 4.038 4.038 4.409 -0.371 RESID 712 (N): CA 54.240 54.240 54.213 0.027 RESID 712 (N): CB 36.737 36.737 37.477 -0.740 RESID 712 (N): H 8.922 8.922 8.972 -0.050 RESID 713 (V): N 114.027 114.027 110.920 3.107 RESID 713 (V): HA 3.607 3.607 3.616 -0.009 RESID 713 (V): CA 63.957 63.957 64.273 -0.316 RESID 713 (V): CB 31.371 31.371 30.936 0.435 RESID 713 (V): H 8.642 8.642 8.369 0.273 RESID 714 (E): N 119.360 119.360 117.899 1.461 RESID 714 (E): HA 4.519 4.519 4.732 -0.213 RESID 714 (E): CA 54.795 54.795 54.566 0.229 RESID 714 (E): CB 33.523 33.523 34.420 -0.897 RESID 714 (E): H 7.630 7.630 7.749 -0.119 RESID 715 (V): N 120.212 120.212 120.374 -0.162 RESID 715 (V): HA 4.358 4.358 5.042 -0.684 RESID 715 (V): CA 61.662 61.662 60.849 0.813 RESID 715 (V): CB 31.963 31.963 34.447 -2.484 RESID 715 (V): H 8.328 8.328 8.507 -0.179 RESID 716 (K): N 125.947 125.947 125.978 -0.031 RESID 716 (K): HA 4.309 4.309 4.659 -0.350 RESID 716 (K): CA 52.971 52.971 54.663 -1.692 RESID 716 (K): CB 34.121 34.121 34.490 -0.369 RESID 716 (K): H 8.765 8.765 9.194 -0.429 RESID 717 (H): N 118.931 118.931 126.302 -7.371 RESID 717 (H): HA 5.655 5.655 5.371 0.284 RESID 717 (H): CA 54.412 54.412 55.115 -0.703 RESID 717 (H): CB 34.050 34.050 29.993 4.057 RESID 717 (H): H 8.353 8.353 8.805 -0.452 RESID 718 (I): N 125.077 125.077 126.307 -1.230 RESID 718 (I): HA 4.460 4.460 4.291 0.169 RESID 718 (I): CA 59.723 59.723 58.730 0.993 RESID 718 (I): CB 42.756 42.756 40.592 2.164 RESID 718 (I): H 9.803 9.803 9.189 0.614 RESID 719 (K): N 129.076 129.076 126.782 2.294 RESID 719 (K): H 9.011 9.011 8.547 0.464 RESID 720 (I): HA 4.437 4.437 4.664 -0.227 RESID 720 (I): CA 60.639 60.639 60.383 0.256 RESID 720 (I): CB 38.204 38.204 40.447 -2.243 RESID 721 (M): HA 4.645 4.645 4.876 -0.231 RESID 721 (M): CA 55.188 55.188 54.858 0.330 RESID 721 (M): CB 34.335 34.335 35.982 -1.647 RESID 722 (T): N 112.877 112.877 114.030 -1.153 RESID 722 (T): HA 5.052 5.052 5.167 -0.115 RESID 722 (T): CA 59.653 59.653 61.208 -1.555 RESID 722 (T): CB 70.455 70.455 70.389 0.066 RESID 722 (T): H 8.551 8.551 8.268 0.283 RESID 723 (A): N 125.685 125.685 128.234 -2.549 RESID 723 (A): HA 4.291 4.291 4.445 -0.154 RESID 723 (A): CA 52.937 52.937 53.338 -0.401 RESID 723 (A): CB 20.204 20.204 19.274 0.930 RESID 723 (A): H 7.653 7.653 8.124 -0.471 RESID 724 (E): N 119.015 119.015 123.130 -4.115 RESID 724 (E): HA 3.844 3.844 4.312 -0.468 RESID 724 (E): CA 56.983 56.983 55.140 1.843 RESID 724 (E): CB 27.491 27.491 27.112 0.379 RESID 724 (E): H 9.128 9.128 8.743 0.385 RESID 725 (G): N 105.451 105.451 106.209 -0.758 RESID 725 (G): CA 45.605 45.605 46.118 -0.513 RESID 725 (G): H 8.327 8.327 8.461 -0.134 RESID 726 (L): N 119.657 119.657 118.621 1.036 RESID 726 (L): HA 4.896 4.896 5.373 -0.477 RESID 726 (L): CA 53.042 53.042 52.856 0.186 RESID 726 (L): CB 44.321 44.321 46.285 -1.964 RESID 726 (L): H 7.327 7.327 7.345 -0.018 RESID 727 (Y): N 120.023 120.023 119.543 0.480 RESID 727 (Y): HA 5.072 5.072 5.563 -0.491 RESID 727 (Y): CA 57.129 57.129 56.672 0.457 RESID 727 (Y): CB 40.985 40.985 41.204 -0.219 RESID 727 (Y): H 9.042 9.042 9.855 -0.813 RESID 728 (R): N 118.994 118.994 121.446 -2.452 RESID 728 (R): HA 5.158 5.158 4.993 0.165 RESID 728 (R): CA 55.679 55.679 55.110 0.569 RESID 728 (R): CB 33.960 33.960 33.406 0.554 RESID 728 (R): H 8.972 8.972 9.470 -0.498 RESID 729 (I): N 113.700 113.700 118.840 -5.140 RESID 729 (I): HA 4.863 4.863 4.485 0.378 RESID 729 (I): CA 61.842 61.842 60.438 1.405 RESID 729 (I): CB 39.840 39.840 37.047 2.793 RESID 729 (I): H 9.669 9.669 9.011 0.658 RESID 730 (T): N 113.976 113.976 114.512 -0.536 RESID 730 (T): HA 4.645 4.645 4.488 0.157 RESID 730 (T): CA 59.136 59.136 60.275 -1.139 RESID 730 (T): CB 70.647 70.647 70.778 -0.130 RESID 730 (T): H 8.034 8.034 7.698 0.336 RESID 731 (E): N 120.630 120.630 126.404 -5.774 RESID 731 (E): HA 3.945 3.945 4.156 -0.211 RESID 731 (E): CA 58.559 58.559 58.771 -0.212 RESID 731 (E): CB 29.531 29.531 28.725 0.806 RESID 731 (E): H 8.713 8.713 8.975 -0.262 RESID 732 (K): N 114.912 114.912 115.703 -0.791 RESID 732 (K): HA 4.026 4.026 4.479 -0.453 RESID 732 (K): CA 57.421 57.421 56.169 1.252 RESID 732 (K): CB 33.066 33.066 33.340 -0.274 RESID 732 (K): H 7.920 7.920 7.740 0.180 RESID 733 (K): N 118.992 118.992 119.746 -0.754 RESID 733 (K): HA 4.194 4.194 4.631 -0.437 RESID 733 (K): CA 55.184 55.184 54.832 0.352 RESID 733 (K): CB 34.592 34.592 36.551 -1.959 RESID 733 (K): H 6.907 6.907 8.327 -1.420 RESID 734 (A): N 127.126 127.126 121.121 6.005 RESID 734 (A): HA 4.963 4.963 4.636 0.327 RESID 734 (A): CA 50.034 50.034 52.596 -2.562 RESID 734 (A): CB 23.130 23.130 20.032 3.098 RESID 734 (A): H 8.011 8.011 8.341 -0.330 RESID 735 (F): N 116.985 116.985 122.082 -5.097 RESID 735 (F): HA 4.757 4.757 4.975 -0.218 RESID 735 (F): CA 56.854 56.854 56.335 0.519 RESID 735 (F): CB 43.677 43.677 42.958 0.719 RESID 735 (F): H 9.112 9.112 9.373 -0.261 RESID 736 (R): N 119.495 119.495 121.050 -1.555 RESID 736 (R): HA 4.501 4.501 4.548 -0.047 RESID 736 (R): CA 56.994 56.994 57.086 -0.092 RESID 736 (R): CB 30.134 30.134 30.786 -0.652 RESID 736 (R): H 9.105 9.105 8.601 0.504 RESID 737 (G): N 104.035 104.035 105.088 -1.053 RESID 737 (G): CA 44.803 44.803 44.172 0.631 RESID 737 (G): H 7.145 7.145 7.598 -0.453 RESID 738 (L): N 120.978 120.978 122.781 -1.803 RESID 738 (L): HA 3.375 3.375 3.793 -0.418 RESID 738 (L): CA 57.113 57.113 58.290 -1.177 RESID 738 (L): CB 42.102 42.102 41.469 0.633 RESID 738 (L): H 7.856 7.856 8.126 -0.270 RESID 739 (T): N 112.335 112.335 112.658 -0.323 RESID 739 (T): HA 3.575 3.575 4.022 -0.447 RESID 739 (T): CA 66.466 66.466 66.404 0.062 RESID 739 (T): CB 67.415 67.415 68.062 -0.647 RESID 739 (T): H 8.128 8.128 8.497 -0.369 RESID 740 (E): N 121.095 121.095 119.802 1.293 RESID 740 (E): HA 3.825 3.825 4.310 -0.485 RESID 740 (E): CA 60.108 60.108 57.898 2.210 RESID 740 (E): CB 29.568 29.568 28.893 0.675 RESID 740 (E): H 8.132 8.132 7.977 0.155 RESID 741 (L): N 121.776 121.776 120.494 1.282 RESID 741 (L): HA 2.008 2.008 2.782 -0.774 RESID 741 (L): CA 58.593 58.593 56.024 2.569 RESID 741 (L): CB 41.953 41.953 41.955 -0.002 RESID 741 (L): H 6.767 6.767 7.516 -0.749 RESID 742 (V): N 119.301 119.301 119.637 -0.336 RESID 742 (V): HA 2.721 2.721 3.031 -0.310 RESID 742 (V): CA 66.924 66.924 67.182 -0.258 RESID 742 (V): CB 31.237 31.237 31.119 0.118 RESID 742 (V): H 7.691 7.691 8.562 -0.871 RESID 743 (E): N 116.248 116.248 117.857 -1.609 RESID 743 (E): HA 4.054 4.054 4.067 -0.013 RESID 743 (E): CA 59.061 59.061 58.833 0.228 RESID 743 (E): CB 29.409 29.409 29.406 0.003 RESID 743 (E): H 8.176 8.176 7.673 0.503 RESID 744 (F): N 119.391 119.391 119.463 -0.072 RESID 744 (F): HA 3.894 3.894 4.355 -0.461 RESID 744 (F): CA 62.586 62.586 59.786 2.800 RESID 744 (F): CB 39.875 39.875 39.505 0.370 RESID 744 (F): H 7.567 7.567 7.664 -0.097 RESID 745 (Y): N 117.678 117.678 118.278 -0.600 RESID 745 (Y): HA 4.979 4.979 4.167 0.812 RESID 745 (Y): CA 60.938 60.938 57.106 3.832 RESID 745 (Y): CB 36.848 36.848 36.621 0.227 RESID 745 (Y): H 7.527 7.527 7.644 -0.117 RESID 746 (Q): N 118.450 118.450 118.396 0.054 RESID 746 (Q): HA 4.331 4.331 3.835 0.496 RESID 746 (Q): CA 58.212 58.212 58.895 -0.683 RESID 746 (Q): CB 30.218 30.218 28.193 2.025 RESID 746 (Q): H 7.884 7.884 7.614 0.270 RESID 747 (Q): N 114.603 114.603 113.640 0.963 RESID 747 (Q): HA 4.261 4.261 4.247 0.014 RESID 747 (Q): CA 55.356 55.356 55.099 0.257 RESID 747 (Q): CB 30.837 30.837 29.925 0.912 RESID 747 (Q): H 6.870 6.870 7.405 -0.535 RESID 748 (N): N 119.068 119.068 117.962 1.106 RESID 748 (N): HA 4.452 4.452 4.573 -0.121 RESID 748 (N): CA 52.094 52.094 51.748 0.346 RESID 748 (N): CB 41.310 41.310 39.166 2.144 RESID 748 (N): H 7.448 7.448 7.085 0.363 RESID 749 (S): N 111.498 111.498 119.824 -8.326 RESID 749 (S): HA 3.732 3.732 4.074 -0.342 RESID 749 (S): CA 58.103 58.103 59.095 -0.992 RESID 749 (S): CB 62.795 62.795 63.379 -0.584 RESID 749 (S): H 8.194 8.194 8.713 -0.519 RESID 750 (L): N 126.044 126.044 127.500 -1.456 RESID 750 (L): HA 4.173 4.173 3.423 0.750 RESID 750 (L): CA 57.145 57.145 58.227 -1.082 RESID 750 (L): CB 42.533 42.533 40.894 1.639 RESID 750 (L): H 8.367 8.367 9.218 -0.851 RESID 751 (K): N 121.037 121.037 117.191 3.846 RESID 751 (K): HA 4.225 4.225 4.116 0.109 RESID 751 (K): CA 57.833 57.833 58.533 -0.700 RESID 751 (K): CB 32.158 32.158 31.301 0.857 RESID 751 (K): H 8.329 8.329 8.206 0.123 RESID 752 (D): N 116.351 116.351 119.692 -3.341 RESID 752 (D): HA 4.387 4.387 4.365 0.022 RESID 752 (D): CA 55.980 55.980 56.906 -0.925 RESID 752 (D): CB 41.000 41.000 41.139 -0.140 RESID 752 (D): H 7.246 7.246 7.560 -0.314 RESID 753 (C): N 115.599 115.599 116.420 -0.821 RESID 753 (C): HA 4.258 4.258 4.554 -0.296 RESID 753 (C): CA 59.020 59.020 61.616 -2.596 RESID 753 (C): CB 29.603 29.603 30.680 -1.077 RESID 753 (C): H 7.923 7.923 8.430 -0.507 RESID 754 (F): N 118.650 118.650 119.170 -0.520 RESID 754 (F): HA 4.703 4.703 4.325 0.378 RESID 754 (F): CA 56.359 56.359 59.886 -3.527 RESID 754 (F): CB 40.918 40.918 39.110 1.808 RESID 754 (F): H 8.064 8.064 8.827 -0.763 RESID 755 (K): N 122.591 122.591 123.466 -0.875 RESID 755 (K): HA 4.128 4.128 4.249 -0.121 RESID 755 (K): CA 58.951 58.951 58.446 0.505 RESID 755 (K): CB 32.380 32.380 31.829 0.551 RESID 755 (K): H 8.362 8.362 8.722 -0.360 RESID 756 (S): N 112.333 112.333 114.488 -2.155 RESID 756 (S): HA 4.287 4.287 4.383 -0.096 RESID 756 (S): CA 58.835 58.835 57.886 0.949 RESID 756 (S): CB 63.096 63.096 63.481 -0.385 RESID 756 (S): H 8.399 8.399 8.163 0.236 RESID 757 (L): N 125.918 125.918 123.060 2.858 RESID 757 (L): HA 3.909 3.909 4.241 -0.332 RESID 757 (L): CA 52.643 52.643 55.277 -2.634 RESID 757 (L): CB 41.585 41.585 41.718 -0.133 RESID 757 (L): H 7.866 7.866 7.498 0.368 RESID 758 (D): N 119.829 119.829 128.820 -8.991 RESID 758 (D): HA 4.488 4.488 4.870 -0.382 RESID 758 (D): CA 51.833 51.833 53.126 -1.293 RESID 758 (D): CB 38.692 38.692 40.779 -2.087 RESID 758 (D): H 6.624 6.624 8.544 -1.920 RESID 759 (T): N 115.684 115.684 116.604 -0.920 RESID 759 (T): HA 4.620 4.620 4.396 0.224 RESID 759 (T): CA 59.935 59.935 61.264 -1.329 RESID 759 (T): CB 68.841 68.841 69.728 -0.887 RESID 759 (T): H 7.530 7.530 7.632 -0.102 RESID 760 (T): N 113.912 113.912 111.659 2.253 RESID 760 (T): HA 4.521 4.521 4.326 0.195 RESID 760 (T): CA 60.598 60.598 59.053 1.545 RESID 760 (T): CB 70.926 70.926 71.515 -0.589 RESID 760 (T): H 7.484 7.484 8.000 -0.516 RESID 761 (L): N 117.851 117.851 122.364 -4.513 RESID 761 (L): HA 3.487 3.487 3.582 -0.095 RESID 761 (L): CA 53.645 53.645 54.244 -0.599 RESID 761 (L): CB 36.221 36.221 38.262 -2.041 RESID 761 (L): H 8.215 8.215 8.258 -0.043 RESID 762 (Q): N 125.685 125.685 121.294 4.391 RESID 762 (Q): HA 3.885 3.885 3.730 0.155 RESID 762 (Q): CA 59.688 59.688 58.157 1.531 RESID 762 (Q): CB 30.738 30.738 28.725 2.013 RESID 762 (Q): H 7.062 7.062 8.212 -1.150 RESID 763 (F): N 115.488 115.488 111.401 4.087 RESID 763 (F): HA 5.507 5.507 5.142 0.365 RESID 763 (F): CA 53.076 53.076 54.498 -1.422 RESID 763 (F): CB 40.964 40.964 39.278 1.686 RESID 763 (F): H 7.908 7.908 7.268 0.640 RESID 764 (P): HA 3.585 3.585 4.474 -0.889 RESID 764 (P): CA 62.683 62.683 61.734 0.949 RESID 764 (P): CB 32.426 32.426 32.301 0.124 RESID 765 (F): N 120.710 120.710 121.033 -0.323 RESID 765 (F): HA 4.102 4.102 4.335 -0.233 RESID 765 (F): CA 60.580 60.580 59.784 0.796 RESID 765 (F): CB 38.308 38.308 38.276 0.032 RESID 765 (F): H 8.268 8.268 8.818 -0.550 RESID 766 (K): N 119.510 119.510 118.008 1.502 RESID 766 (K): HA 3.914 3.914 3.562 0.352 RESID 766 (K): CA 56.842 56.842 56.453 0.389 RESID 766 (K): CB 32.776 32.776 31.658 1.118 RESID 766 (K): H 6.766 6.766 7.416 -0.650 N HA C CA CB H RESID 663 (M): ----- 0.061 ----- 0.183 0.123 ----- RESID 664 (Q): -0.029 -0.244 ----- 1.116 0.628 0.157 RESID 665 (D): -0.068 -0.013 ----- -0.082 1.557 0.026 RESID 666 (L): -0.020 0.265 ----- -1.169 0.312 0.245 RESID 667 (S): -1.274 -0.241 ----- ----- 0.391 -0.028 RESID 668 (V): -1.778 0.045 ----- -1.275 -0.164 -0.620 RESID 669 (H): 0.432 -0.014 ----- 0.874 1.623 -0.603 RESID 670 (L): -2.406 -0.055 ----- -0.655 -0.604 0.404 RESID 671 (W): -4.565 -0.013 ----- -1.967 4.654 -0.329 RESID 672 (Y): -0.068 0.148 ----- 0.542 0.039 -0.742 RESID 673 (A): -0.212 -0.028 ----- -0.908 2.187 0.205 RESID 674 (G): -5.090 ----- ----- -0.676 ----- -1.937 RESID 675 (P): ----- 0.469 ----- -0.399 -0.094 ----- RESID 676 (M): 5.625 -0.561 ----- 3.516 -0.154 -0.216 RESID 677 (E): 3.605 -0.322 ----- 1.414 -1.247 0.298 RESID 678 (R): 2.896 -0.381 ----- 0.870 0.756 0.366 RESID 679 (A): -0.453 -0.075 ----- -0.071 0.311 0.313 RESID 680 (G): -0.235 ----- ----- 0.362 ----- -0.702 RESID 681 (A): -1.006 0.178 ----- -0.679 0.474 -1.092 RESID 682 (E): -2.292 -0.277 ----- 0.919 -1.118 -0.689 RESID 683 (S): -3.880 0.015 ----- ----- 0.157 -0.667 RESID 684 (I): -3.266 0.068 ----- -0.981 0.314 0.078 RESID 685 (L): -3.271 0.216 ----- -3.031 2.399 -0.997 RESID 686 (A): -0.521 -0.238 ----- 0.888 0.726 -1.527 RESID 687 (N): -1.102 0.341 ----- -1.567 -0.761 0.607 RESID 688 (R): -1.358 0.086 ----- -3.009 -3.351 -0.484 RESID 689 (S): -0.598 -0.122 ----- 0.273 0.638 -0.038 RESID 690 (D): 5.033 0.111 ----- 1.348 0.681 0.318 RESID 691 (G): -4.408 ----- ----- 0.424 ----- 0.567 RESID 692 (T): -0.244 0.983 ----- -2.244 -1.276 0.532 RESID 693 (F): 0.832 0.114 ----- -0.118 2.164 -0.208 RESID 694 (L): 0.826 -0.446 ----- -1.378 1.511 -0.196 RESID 695 (V): 2.708 0.468 ----- 0.384 -1.304 -0.278 RESID 696 (R): 0.160 0.484 ----- -2.655 1.400 1.528 RESID 697 (Q): 4.912 ----- ----- ----- ----- -0.973 RESID 700 (K): ----- -0.040 ----- ----- ----- ----- RESID 705 (F): ----- 0.826 ----- -0.617 3.522 ----- RESID 706 (A): -1.328 -0.019 ----- -0.523 -0.436 0.585 RESID 707 (I): 1.048 0.197 ----- 0.178 0.264 0.451 RESID 708 (S): 1.053 0.376 ----- 0.701 1.150 -0.497 RESID 709 (I): -3.319 0.147 ----- -1.834 0.466 -0.098 RESID 710 (K): 3.573 -0.247 ----- -0.897 -0.283 -0.853 RESID 711 (Y): 0.420 -0.243 ----- 2.123 -0.952 -0.521 RESID 712 (N): 1.471 -0.371 ----- 0.027 -0.740 -0.050 RESID 713 (V): 3.107 -0.009 ----- -0.316 0.435 0.273 RESID 714 (E): 1.461 -0.213 ----- 0.229 -0.897 -0.119 RESID 715 (V): -0.162 -0.684 ----- 0.813 -2.484 -0.179 RESID 716 (K): -0.031 -0.350 ----- -1.692 -0.369 -0.429 RESID 717 (H): -7.371 0.284 ----- -0.703 4.057 -0.452 RESID 718 (I): -1.230 0.169 ----- 0.993 2.164 0.614 RESID 719 (K): 2.294 ----- ----- ----- ----- 0.464 RESID 720 (I): ----- -0.227 ----- 0.256 -2.243 ----- RESID 721 (M): ----- -0.231 ----- 0.330 -1.647 ----- RESID 722 (T): -1.153 -0.115 ----- -1.555 0.066 0.283 RESID 723 (A): -2.549 -0.154 ----- -0.401 0.930 -0.471 RESID 724 (E): -4.115 -0.468 ----- 1.843 0.379 0.385 RESID 725 (G): -0.758 ----- ----- -0.513 ----- -0.134 RESID 726 (L): 1.036 -0.477 ----- 0.186 -1.964 -0.018 RESID 727 (Y): 0.480 -0.491 ----- 0.457 -0.219 -0.813 RESID 728 (R): -2.452 0.165 ----- 0.569 0.554 -0.498 RESID 729 (I): -5.140 0.378 ----- 1.405 2.793 0.658 RESID 730 (T): -0.536 0.157 ----- -1.139 -0.130 0.336 RESID 731 (E): -5.774 -0.211 ----- -0.212 0.806 -0.262 RESID 732 (K): -0.791 -0.453 ----- 1.252 -0.274 0.180 RESID 733 (K): -0.754 -0.437 ----- 0.352 -1.959 -1.420 RESID 734 (A): 6.005 0.327 ----- -2.562 3.098 -0.330 RESID 735 (F): -5.097 -0.218 ----- 0.519 0.719 -0.261 RESID 736 (R): -1.555 -0.047 ----- -0.092 -0.652 0.504 RESID 737 (G): -1.053 ----- ----- 0.631 ----- -0.453 RESID 738 (L): -1.803 -0.418 ----- -1.177 0.633 -0.270 RESID 739 (T): -0.323 -0.447 ----- 0.062 -0.647 -0.369 RESID 740 (E): 1.293 -0.485 ----- 2.210 0.675 0.155 RESID 741 (L): 1.282 -0.774 ----- 2.569 -0.002 -0.749 RESID 742 (V): -0.336 -0.310 ----- -0.258 0.118 -0.871 RESID 743 (E): -1.609 -0.013 ----- 0.228 0.003 0.503 RESID 744 (F): -0.072 -0.461 ----- 2.800 0.370 -0.097 RESID 745 (Y): -0.600 0.812 ----- 3.832 0.227 -0.117 RESID 746 (Q): 0.054 0.496 ----- -0.683 2.025 0.270 RESID 747 (Q): 0.963 0.014 ----- 0.257 0.912 -0.535 RESID 748 (N): 1.106 -0.121 ----- 0.346 2.144 0.363 RESID 749 (S): -8.326 -0.342 ----- -0.992 -0.584 -0.519 RESID 750 (L): -1.456 0.750 ----- -1.082 1.639 -0.851 RESID 751 (K): 3.846 0.109 ----- -0.700 0.857 0.123 RESID 752 (D): -3.341 0.022 ----- -0.925 -0.140 -0.314 RESID 753 (C): -0.821 -0.296 ----- -2.596 -1.077 -0.507 RESID 754 (F): -0.520 0.378 ----- -3.527 1.808 -0.763 RESID 755 (K): -0.875 -0.121 ----- 0.505 0.551 -0.360 RESID 756 (S): -2.155 -0.096 ----- 0.949 -0.385 0.236 RESID 757 (L): 2.858 -0.332 ----- -2.634 -0.133 0.368 RESID 758 (D): -8.991 -0.382 ----- -1.293 -2.087 -1.920 RESID 759 (T): -0.920 0.224 ----- -1.329 -0.887 -0.102 RESID 760 (T): 2.253 0.195 ----- 1.545 -0.589 -0.516 RESID 761 (L): -4.513 -0.095 ----- -0.599 -2.041 -0.043 RESID 762 (Q): 4.391 0.155 ----- 1.531 2.013 -1.150 RESID 763 (F): 4.087 0.365 ----- -1.422 1.686 0.640 RESID 764 (P): ----- -0.889 ----- 0.949 0.124 ----- RESID 765 (F): -0.323 -0.233 ----- 0.796 0.032 -0.550 RESID 766 (K): 1.502 0.352 ----- 0.389 1.118 -0.650 DATA CS_STAT_INFO N RMS: 2.903 ppm Count: 91 Average Difference: 0.524 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 100 Average Difference: 0.011 +/- 0.373 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: 1.383 ppm Count: 94 Average Difference: 0.112 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 91 Average Difference: -0.296 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 91 Average Difference: 0.202 +/- 0.590 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.371 0.255 RESID 662 (H): CA 56.778 56.778 58.374 -1.597 RESID 662 (H): CB 31.154 31.154 30.128 1.026 RESID 663 (M): HA 4.393 4.393 4.652 -0.259 RESID 663 (M): CA 55.716 55.716 56.246 -0.530 RESID 663 (M): CB 32.531 32.531 33.727 -1.196 RESID 664 (Q): N 121.461 121.461 119.831 1.630 RESID 664 (Q): HA 4.194 4.194 4.273 -0.079 RESID 664 (Q): CA 56.303 56.303 56.677 -0.374 RESID 664 (Q): CB 29.487 29.487 28.256 1.231 RESID 664 (Q): H 8.347 8.347 8.479 -0.132 RESID 665 (D): N 121.497 121.497 120.655 0.842 RESID 665 (D): HA 4.498 4.498 4.516 -0.018 RESID 665 (D): CA 54.025 54.025 53.918 0.107 RESID 665 (D): CB 40.688 40.688 38.688 2.000 RESID 665 (D): H 8.265 8.265 7.982 0.283 RESID 666 (L): N 123.706 123.706 123.882 -0.176 RESID 666 (L): HA 3.897 3.897 3.893 0.004 RESID 666 (L): CA 55.680 55.680 56.130 -0.451 RESID 666 (L): CB 40.822 40.822 41.350 -0.528 RESID 666 (L): H 8.092 8.092 7.565 0.527 RESID 667 (S): N 111.906 111.906 113.324 -1.418 RESID 667 (S): HA 4.138 4.138 4.281 -0.143 RESID 667 (S): CB 63.099 63.099 62.800 0.299 RESID 667 (S): H 7.959 7.959 8.207 -0.248 RESID 668 (V): N 114.510 114.510 114.900 -0.390 RESID 668 (V): HA 3.809 3.809 3.783 0.026 RESID 668 (V): CA 62.152 62.152 63.508 -1.356 RESID 668 (V): CB 31.112 31.112 31.481 -0.369 RESID 668 (V): H 6.671 6.671 7.017 -0.346 RESID 669 (H): N 120.261 120.261 119.202 1.059 RESID 669 (H): HA 4.240 4.240 4.282 -0.042 RESID 669 (H): CA 55.665 55.665 56.011 -0.346 RESID 669 (H): CB 29.748 29.748 29.276 0.472 RESID 669 (H): H 7.210 7.210 7.771 -0.561 RESID 670 (L): N 123.545 123.545 120.596 2.949 RESID 670 (L): HA 3.874 3.874 4.427 -0.553 RESID 670 (L): CA 56.523 56.523 55.938 0.584 RESID 670 (L): CB 41.324 41.324 42.742 -1.418 RESID 670 (L): H 9.109 9.109 8.431 0.678 RESID 671 (W): N 107.363 107.363 115.135 -7.772 RESID 671 (W): HA 4.707 4.707 4.764 -0.057 RESID 671 (W): CA 53.017 53.017 56.030 -3.013 RESID 671 (W): CB 32.982 32.982 28.546 4.436 RESID 671 (W): H 6.363 6.363 7.125 -0.762 RESID 672 (Y): N 122.656 122.656 121.695 0.961 RESID 672 (Y): HA 5.119 5.119 5.173 -0.054 RESID 672 (Y): CA 59.397 59.397 58.233 1.164 RESID 672 (Y): CB 38.439 38.439 38.300 0.139 RESID 672 (Y): H 7.470 7.470 7.528 -0.058 RESID 673 (A): N 129.734 129.734 129.809 -0.075 RESID 673 (A): HA 4.564 4.564 4.583 -0.019 RESID 673 (A): CA 51.387 51.387 51.786 -0.399 RESID 673 (A): CB 22.093 22.093 19.491 2.602 RESID 673 (A): H 9.121 9.121 8.863 0.258 RESID 674 (G): N 103.472 103.472 108.459 -4.987 RESID 674 (G): CA 44.938 44.938 45.941 -1.003 RESID 674 (G): H 5.211 5.211 6.991 -1.780 RESID 675 (P): HA 5.039 5.039 4.458 0.581 RESID 675 (P): CA 62.400 62.400 62.796 -0.396 RESID 675 (P): CB 30.129 30.129 30.274 -0.145 RESID 676 (M): N 126.281 126.281 120.401 5.880 RESID 676 (M): HA 4.179 4.179 4.721 -0.542 RESID 676 (M): CA 56.351 56.351 52.694 3.658 RESID 676 (M): CB 35.743 35.743 36.029 -0.286 RESID 676 (M): H 8.089 8.089 8.350 -0.261 RESID 677 (E): N 126.079 126.079 122.180 3.899 RESID 677 (E): HA 4.341 4.341 4.644 -0.303 RESID 677 (E): CA 55.731 55.731 54.206 1.525 RESID 677 (E): CB 30.559 30.559 32.268 -1.709 RESID 677 (E): H 8.747 8.747 8.554 0.193 RESID 678 (R): N 124.055 124.055 124.686 -0.631 RESID 678 (R): HA 3.251 3.251 3.748 -0.497 RESID 678 (R): CA 60.814 60.814 60.032 0.782 RESID 678 (R): CB 29.983 29.983 29.630 0.353 RESID 678 (R): H 9.104 9.104 8.955 0.149 RESID 679 (A): N 118.664 118.664 120.082 -1.418 RESID 679 (A): HA 4.006 4.006 4.060 -0.054 RESID 679 (A): CA 55.179 55.179 54.890 0.289 RESID 679 (A): CB 18.103 18.103 17.870 0.233 RESID 679 (A): H 8.714 8.714 8.472 0.242 RESID 680 (G): N 106.394 106.394 106.525 -0.131 RESID 680 (G): CA 46.816 46.816 46.263 0.553 RESID 680 (G): H 7.243 7.243 8.172 -0.929 RESID 681 (A): N 124.684 124.684 125.405 -0.721 RESID 681 (A): HA 3.963 3.963 3.812 0.151 RESID 681 (A): CA 54.544 54.544 55.060 -0.516 RESID 681 (A): CB 18.889 18.889 18.252 0.637 RESID 681 (A): H 7.596 7.596 8.797 -1.201 RESID 682 (E): N 115.855 115.855 117.288 -1.433 RESID 682 (E): HA 3.727 3.727 4.069 -0.342 RESID 682 (E): CA 60.292 60.292 59.320 0.972 RESID 682 (E): CB 28.244 28.244 29.282 -1.038 RESID 682 (E): H 8.235 8.235 8.111 0.124 RESID 683 (S): N 112.970 112.970 116.917 -3.947 RESID 683 (S): HA 4.185 4.185 4.174 0.011 RESID 683 (S): CB 62.858 62.858 62.475 0.383 RESID 683 (S): H 7.761 7.761 8.221 -0.460 RESID 684 (I): N 119.799 119.799 122.810 -3.011 RESID 684 (I): HA 3.937 3.937 3.905 0.032 RESID 684 (I): CA 63.728 63.728 64.679 -0.951 RESID 684 (I): CB 38.472 38.472 38.009 0.463 RESID 684 (I): H 7.537 7.537 7.345 0.192 RESID 685 (L): N 117.098 117.098 121.146 -4.048 RESID 685 (L): HA 4.145 4.145 3.935 0.210 RESID 685 (L): CA 55.314 55.314 58.425 -3.111 RESID 685 (L): CB 43.547 43.547 41.191 2.356 RESID 685 (L): H 7.456 7.456 8.034 -0.578 RESID 686 (A): N 121.254 121.254 121.419 -0.165 RESID 686 (A): HA 3.717 3.717 3.932 -0.215 RESID 686 (A): CA 56.446 56.446 55.782 0.664 RESID 686 (A): CB 18.792 18.792 18.083 0.709 RESID 686 (A): H 7.567 7.567 9.146 -1.579 RESID 687 (N): N 112.860 112.860 117.751 -4.891 RESID 687 (N): HA 4.972 4.972 4.541 0.431 RESID 687 (N): CA 52.045 52.045 54.999 -2.954 RESID 687 (N): CB 38.406 38.406 39.105 -0.699 RESID 687 (N): H 8.476 8.476 7.824 0.652 RESID 688 (R): N 117.676 117.676 120.386 -2.710 RESID 688 (R): HA 4.595 4.595 4.285 0.310 RESID 688 (R): CA 52.016 52.016 56.410 -4.394 RESID 688 (R): CB 29.096 29.096 31.364 -2.268 RESID 688 (R): H 7.283 7.283 8.217 -0.934 RESID 689 (S): N 114.481 114.481 113.564 0.917 RESID 689 (S): HA 4.345 4.345 4.442 -0.097 RESID 689 (S): CA 58.465 58.465 58.146 0.319 RESID 689 (S): CB 64.373 64.373 64.078 0.295 RESID 689 (S): H 8.444 8.444 8.561 -0.117 RESID 690 (D): N 125.581 125.581 122.355 3.226 RESID 690 (D): HA 4.453 4.453 4.325 0.128 RESID 690 (D): CA 56.303 56.303 57.038 -0.735 RESID 690 (D): CB 40.748 40.748 40.856 -0.108 RESID 690 (D): H 8.959 8.959 8.692 0.267 RESID 691 (G): N 108.240 108.240 113.877 -5.637 RESID 691 (G): CA 45.159 45.159 44.727 0.432 RESID 691 (G): H 9.595 9.595 8.696 0.899 RESID 692 (T): N 120.797 120.797 120.937 -0.140 RESID 692 (T): HA 5.816 5.816 4.899 0.917 RESID 692 (T): CA 63.419 63.419 65.697 -2.277 RESID 692 (T): CB 67.888 67.888 69.400 -1.512 RESID 692 (T): H 8.243 8.243 7.936 0.307 RESID 693 (F): N 124.100 124.100 122.326 1.774 RESID 693 (F): HA 6.022 6.022 5.860 0.162 RESID 693 (F): CA 55.149 55.149 55.389 -0.240 RESID 693 (F): CB 45.023 45.023 42.913 2.110 RESID 693 (F): H 8.981 8.981 9.201 -0.220 RESID 694 (L): N 115.868 115.868 114.186 1.682 RESID 694 (L): HA 5.092 5.092 5.404 -0.312 RESID 694 (L): CA 53.134 53.134 54.782 -1.648 RESID 694 (L): CB 47.132 47.132 45.398 1.734 RESID 694 (L): H 9.078 9.078 9.261 -0.183 RESID 695 (V): N 120.878 120.878 118.029 2.849 RESID 695 (V): HA 5.267 5.267 4.839 0.428 RESID 695 (V): CA 61.052 61.052 61.102 -0.050 RESID 695 (V): CB 34.126 34.126 35.930 -1.804 RESID 695 (V): H 9.186 9.186 9.433 -0.247 RESID 696 (R): N 122.571 122.571 123.335 -0.764 RESID 696 (R): HA 5.309 5.309 4.567 0.742 RESID 696 (R): CA 51.608 51.608 54.150 -2.542 RESID 696 (R): CB 33.983 33.983 31.877 2.106 RESID 696 (R): H 9.578 9.578 8.045 1.533 RESID 697 (Q): N 124.563 124.563 119.858 4.705 RESID 697 (Q): H 7.978 7.978 8.544 -0.566 RESID 700 (K): HA 4.565 4.565 4.403 0.162 RESID 705 (F): HA 5.578 5.578 5.073 0.505 RESID 705 (F): CA 56.172 56.172 56.428 -0.256 RESID 705 (F): CB 44.939 44.939 43.218 1.720 RESID 706 (A): N 120.633 120.633 121.190 -0.557 RESID 706 (A): HA 5.298 5.298 5.181 0.117 RESID 706 (A): CA 51.199 51.199 52.011 -0.812 RESID 706 (A): CB 22.244 22.244 22.439 -0.195 RESID 706 (A): H 9.443 9.443 8.941 0.502 RESID 707 (I): N 120.657 120.657 120.880 -0.223 RESID 707 (I): HA 5.046 5.046 4.757 0.289 RESID 707 (I): CA 60.110 60.110 60.383 -0.273 RESID 707 (I): CB 41.247 41.247 40.272 0.975 RESID 707 (I): H 9.539 9.539 8.281 1.258 RESID 708 (S): N 123.520 123.520 122.359 1.161 RESID 708 (S): HA 5.572 5.572 5.305 0.267 RESID 708 (S): CA 58.172 58.172 57.639 0.533 RESID 708 (S): CB 65.215 65.215 64.388 0.827 RESID 708 (S): H 8.974 8.974 9.484 -0.510 RESID 709 (I): N 122.341 122.341 125.341 -3.000 RESID 709 (I): HA 5.199 5.199 4.892 0.307 RESID 709 (I): CA 57.953 57.953 59.741 -1.788 RESID 709 (I): CB 42.742 42.742 41.737 1.005 RESID 709 (I): H 8.967 8.967 9.164 -0.197 RESID 710 (K): N 129.170 129.170 125.741 3.429 RESID 710 (K): HA 4.652 4.652 4.901 -0.249 RESID 710 (K): CA 54.455 54.455 55.475 -1.020 RESID 710 (K): CB 33.131 33.131 33.461 -0.329 RESID 710 (K): H 8.526 8.526 9.383 -0.857 RESID 711 (Y): N 129.258 129.258 128.317 0.941 RESID 711 (Y): HA 4.423 4.423 4.758 -0.335 RESID 711 (Y): CA 59.607 59.607 56.898 2.709 RESID 711 (Y): CB 40.762 40.762 41.363 -0.601 RESID 711 (Y): H 9.101 9.101 9.609 -0.508 RESID 712 (N): N 128.098 128.098 126.863 1.235 RESID 712 (N): HA 4.038 4.038 4.457 -0.419 RESID 712 (N): CA 54.240 54.240 54.776 -0.536 RESID 712 (N): CB 36.737 36.737 37.539 -0.802 RESID 712 (N): H 8.922 8.922 10.377 -1.455 RESID 713 (V): N 114.027 114.027 108.892 5.135 RESID 713 (V): HA 3.607 3.607 3.785 -0.178 RESID 713 (V): CA 63.957 63.957 64.326 -0.369 RESID 713 (V): CB 31.371 31.371 30.294 1.077 RESID 713 (V): H 8.642 8.642 9.526 -0.884 RESID 714 (E): N 119.360 119.360 117.644 1.716 RESID 714 (E): HA 4.519 4.519 4.752 -0.233 RESID 714 (E): CA 54.795 54.795 54.803 -0.008 RESID 714 (E): CB 33.523 33.523 34.384 -0.861 RESID 714 (E): H 7.630 7.630 7.296 0.334 RESID 715 (V): N 120.212 120.212 120.169 0.043 RESID 715 (V): HA 4.358 4.358 5.040 -0.682 RESID 715 (V): CA 61.662 61.662 60.808 0.854 RESID 715 (V): CB 31.963 31.963 34.483 -2.520 RESID 715 (V): H 8.328 8.328 8.547 -0.219 RESID 716 (K): N 125.947 125.947 125.384 0.563 RESID 716 (K): HA 4.309 4.309 4.730 -0.421 RESID 716 (K): CA 52.971 52.971 54.707 -1.736 RESID 716 (K): CB 34.121 34.121 35.169 -1.048 RESID 716 (K): H 8.765 8.765 9.175 -0.410 RESID 717 (H): N 118.931 118.931 125.427 -6.496 RESID 717 (H): HA 5.655 5.655 5.723 -0.068 RESID 717 (H): CA 54.412 54.412 54.754 -0.342 RESID 717 (H): CB 34.050 34.050 30.927 3.123 RESID 717 (H): H 8.353 8.353 8.845 -0.492 RESID 718 (I): N 125.077 125.077 126.719 -1.642 RESID 718 (I): HA 4.460 4.460 4.257 0.203 RESID 718 (I): CA 59.723 59.723 58.244 1.479 RESID 718 (I): CB 42.756 42.756 40.120 2.636 RESID 718 (I): H 9.803 9.803 8.555 1.248 RESID 719 (K): N 129.076 129.076 126.505 2.571 RESID 719 (K): H 9.011 9.011 8.447 0.563 RESID 720 (I): HA 4.437 4.437 4.559 -0.122 RESID 720 (I): CA 60.639 60.639 60.849 -0.210 RESID 720 (I): CB 38.204 38.204 39.258 -1.054 RESID 721 (M): HA 4.645 4.645 4.740 -0.095 RESID 721 (M): CA 55.188 55.188 55.483 -0.295 RESID 721 (M): CB 34.335 34.335 35.536 -1.201 RESID 722 (T): N 112.877 112.877 110.632 2.245 RESID 722 (T): HA 5.052 5.052 4.760 0.292 RESID 722 (T): CA 59.653 59.653 60.814 -1.161 RESID 722 (T): CB 70.455 70.455 69.938 0.517 RESID 722 (T): H 8.551 8.551 8.166 0.385 RESID 723 (A): N 125.685 125.685 123.645 2.040 RESID 723 (A): HA 4.291 4.291 4.517 -0.226 RESID 723 (A): CA 52.937 52.937 53.587 -0.650 RESID 723 (A): CB 20.204 20.204 18.992 1.212 RESID 723 (A): H 7.653 7.653 8.601 -0.948 RESID 724 (E): N 119.015 119.015 120.878 -1.863 RESID 724 (E): HA 3.844 3.844 4.419 -0.575 RESID 724 (E): CA 56.983 56.983 55.746 1.237 RESID 724 (E): CB 27.491 27.491 29.070 -1.579 RESID 724 (E): H 9.128 9.128 8.749 0.379 RESID 725 (G): N 105.451 105.451 106.298 -0.847 RESID 725 (G): CA 45.605 45.605 45.182 0.423 RESID 725 (G): H 8.327 8.327 7.930 0.397 RESID 726 (L): N 119.657 119.657 119.199 0.458 RESID 726 (L): HA 4.896 4.896 4.849 0.047 RESID 726 (L): CA 53.042 53.042 54.492 -1.450 RESID 726 (L): CB 44.321 44.321 43.132 1.189 RESID 726 (L): H 7.327 7.327 7.222 0.105 RESID 727 (Y): N 120.023 120.023 118.118 1.905 RESID 727 (Y): HA 5.072 5.072 5.673 -0.601 RESID 727 (Y): CA 57.129 57.129 56.285 0.844 RESID 727 (Y): CB 40.985 40.985 41.646 -0.661 RESID 727 (Y): H 9.042 9.042 9.749 -0.707 RESID 728 (R): N 118.994 118.994 119.474 -0.480 RESID 728 (R): HA 5.158 5.158 4.948 0.210 RESID 728 (R): CA 55.679 55.679 55.619 0.060 RESID 728 (R): CB 33.960 33.960 32.949 1.011 RESID 728 (R): H 8.972 8.972 9.010 -0.038 RESID 729 (I): N 113.700 113.700 119.083 -5.383 RESID 729 (I): HA 4.863 4.863 4.462 0.401 RESID 729 (I): CA 61.842 61.842 60.880 0.962 RESID 729 (I): CB 39.840 39.840 37.083 2.757 RESID 729 (I): H 9.669 9.669 9.045 0.624 RESID 730 (T): N 113.976 113.976 113.625 0.351 RESID 730 (T): HA 4.645 4.645 4.495 0.150 RESID 730 (T): CA 59.136 59.136 60.027 -0.891 RESID 730 (T): CB 70.647 70.647 70.452 0.195 RESID 730 (T): H 8.034 8.034 7.621 0.413 RESID 731 (E): N 120.630 120.630 128.267 -7.637 RESID 731 (E): HA 3.945 3.945 4.011 -0.066 RESID 731 (E): CA 58.559 58.559 59.641 -1.082 RESID 731 (E): CB 29.531 29.531 28.768 0.763 RESID 731 (E): H 8.713 8.713 9.032 -0.319 RESID 732 (K): N 114.912 114.912 117.004 -2.092 RESID 732 (K): HA 4.026 4.026 4.277 -0.251 RESID 732 (K): CA 57.421 57.421 56.892 0.529 RESID 732 (K): CB 33.066 33.066 32.646 0.420 RESID 732 (K): H 7.920 7.920 7.802 0.118 RESID 733 (K): N 118.992 118.992 119.165 -0.173 RESID 733 (K): HA 4.194 4.194 4.588 -0.394 RESID 733 (K): CA 55.184 55.184 54.691 0.493 RESID 733 (K): CB 34.592 34.592 36.308 -1.716 RESID 733 (K): H 6.907 6.907 8.258 -1.351 RESID 734 (A): N 127.126 127.126 120.262 6.864 RESID 734 (A): HA 4.963 4.963 4.799 0.164 RESID 734 (A): CA 50.034 50.034 52.248 -2.214 RESID 734 (A): CB 23.130 23.130 20.587 2.542 RESID 734 (A): H 8.011 8.011 8.265 -0.254 RESID 735 (F): N 116.985 116.985 120.579 -3.594 RESID 735 (F): HA 4.757 4.757 4.796 -0.039 RESID 735 (F): CA 56.854 56.854 57.305 -0.451 RESID 735 (F): CB 43.677 43.677 43.886 -0.209 RESID 735 (F): H 9.112 9.112 9.202 -0.090 RESID 736 (R): N 119.495 119.495 121.674 -2.179 RESID 736 (R): HA 4.501 4.501 4.315 0.186 RESID 736 (R): CA 56.994 56.994 58.733 -1.739 RESID 736 (R): CB 30.134 30.134 30.829 -0.695 RESID 736 (R): H 9.105 9.105 9.216 -0.111 RESID 737 (G): N 104.035 104.035 103.669 0.366 RESID 737 (G): CA 44.803 44.803 43.974 0.829 RESID 737 (G): H 7.145 7.145 7.424 -0.279 RESID 738 (L): N 120.978 120.978 121.598 -0.620 RESID 738 (L): HA 3.375 3.375 3.743 -0.368 RESID 738 (L): CA 57.113 57.113 58.229 -1.116 RESID 738 (L): CB 42.102 42.102 41.417 0.685 RESID 738 (L): H 7.856 7.856 8.090 -0.234 RESID 739 (T): N 112.335 112.335 113.553 -1.218 RESID 739 (T): HA 3.575 3.575 4.010 -0.435 RESID 739 (T): CA 66.466 66.466 66.598 -0.132 RESID 739 (T): CB 67.415 67.415 68.088 -0.673 RESID 739 (T): H 8.128 8.128 8.642 -0.514 RESID 740 (E): N 121.095 121.095 119.396 1.699 RESID 740 (E): HA 3.825 3.825 4.245 -0.420 RESID 740 (E): CA 60.108 60.108 58.497 1.611 RESID 740 (E): CB 29.568 29.568 29.221 0.347 RESID 740 (E): H 8.132 8.132 8.077 0.055 RESID 741 (L): N 121.776 121.776 119.786 1.990 RESID 741 (L): HA 2.008 2.008 2.562 -0.554 RESID 741 (L): CA 58.593 58.593 56.003 2.590 RESID 741 (L): CB 41.953 41.953 41.818 0.135 RESID 741 (L): H 6.767 6.767 7.375 -0.608 RESID 742 (V): N 119.301 119.301 119.751 -0.450 RESID 742 (V): HA 2.721 2.721 3.124 -0.403 RESID 742 (V): CA 66.924 66.924 66.083 0.841 RESID 742 (V): CB 31.237 31.237 30.106 1.131 RESID 742 (V): H 7.691 7.691 8.593 -0.902 RESID 743 (E): N 116.248 116.248 117.624 -1.376 RESID 743 (E): HA 4.054 4.054 3.925 0.129 RESID 743 (E): CA 59.061 59.061 58.726 0.335 RESID 743 (E): CB 29.409 29.409 29.489 -0.080 RESID 743 (E): H 8.176 8.176 7.822 0.354 RESID 744 (F): N 119.391 119.391 119.262 0.129 RESID 744 (F): HA 3.894 3.894 4.348 -0.454 RESID 744 (F): CA 62.586 62.586 60.039 2.547 RESID 744 (F): CB 39.875 39.875 39.531 0.344 RESID 744 (F): H 7.567 7.567 7.305 0.262 RESID 745 (Y): N 117.678 117.678 118.024 -0.346 RESID 745 (Y): HA 4.979 4.979 4.314 0.665 RESID 745 (Y): CA 60.938 60.938 57.227 3.711 RESID 745 (Y): CB 36.848 36.848 36.706 0.142 RESID 745 (Y): H 7.527 7.527 7.709 -0.182 RESID 746 (Q): N 118.450 118.450 117.919 0.531 RESID 746 (Q): HA 4.331 4.331 3.840 0.491 RESID 746 (Q): CA 58.212 58.212 58.752 -0.539 RESID 746 (Q): CB 30.218 30.218 28.251 1.967 RESID 746 (Q): H 7.884 7.884 7.559 0.325 RESID 747 (Q): N 114.603 114.603 112.986 1.617 RESID 747 (Q): HA 4.261 4.261 4.304 -0.043 RESID 747 (Q): CA 55.356 55.356 55.273 0.083 RESID 747 (Q): CB 30.837 30.837 30.155 0.682 RESID 747 (Q): H 6.870 6.870 7.389 -0.519 RESID 748 (N): N 119.068 119.068 120.035 -0.967 RESID 748 (N): HA 4.452 4.452 4.592 -0.140 RESID 748 (N): CA 52.094 52.094 52.168 -0.074 RESID 748 (N): CB 41.310 41.310 38.915 2.395 RESID 748 (N): H 7.448 7.448 7.336 0.112 RESID 749 (S): N 111.498 111.498 118.608 -7.110 RESID 749 (S): HA 3.732 3.732 4.100 -0.368 RESID 749 (S): CA 58.103 58.103 59.379 -1.276 RESID 749 (S): CB 62.795 62.795 63.551 -0.756 RESID 749 (S): H 8.194 8.194 8.720 -0.526 RESID 750 (L): N 126.044 126.044 127.201 -1.157 RESID 750 (L): HA 4.173 4.173 3.415 0.758 RESID 750 (L): CA 57.145 57.145 58.040 -0.895 RESID 750 (L): CB 42.533 42.533 40.986 1.548 RESID 750 (L): H 8.367 8.367 9.126 -0.759 RESID 751 (K): N 121.037 121.037 117.550 3.487 RESID 751 (K): HA 4.225 4.225 4.071 0.154 RESID 751 (K): CA 57.833 57.833 58.534 -0.701 RESID 751 (K): CB 32.158 32.158 31.295 0.863 RESID 751 (K): H 8.329 8.329 8.153 0.176 RESID 752 (D): N 116.351 116.351 119.833 -3.482 RESID 752 (D): HA 4.387 4.387 4.396 -0.009 RESID 752 (D): CA 55.980 55.980 56.904 -0.924 RESID 752 (D): CB 41.000 41.000 41.267 -0.267 RESID 752 (D): H 7.246 7.246 7.590 -0.344 RESID 753 (C): N 115.599 115.599 116.319 -0.720 RESID 753 (C): HA 4.258 4.258 4.569 -0.311 RESID 753 (C): CA 59.020 59.020 62.061 -3.041 RESID 753 (C): CB 29.603 29.603 30.215 -0.612 RESID 753 (C): H 7.923 7.923 8.734 -0.811 RESID 754 (F): N 118.650 118.650 119.732 -1.082 RESID 754 (F): HA 4.703 4.703 4.393 0.310 RESID 754 (F): CA 56.359 56.359 59.887 -3.528 RESID 754 (F): CB 40.918 40.918 39.167 1.751 RESID 754 (F): H 8.064 8.064 9.078 -1.014 RESID 755 (K): N 122.591 122.591 123.807 -1.216 RESID 755 (K): HA 4.128 4.128 4.222 -0.094 RESID 755 (K): CA 58.951 58.951 58.696 0.255 RESID 755 (K): CB 32.380 32.380 31.834 0.546 RESID 755 (K): H 8.362 8.362 8.609 -0.247 RESID 756 (S): N 112.333 112.333 114.051 -1.718 RESID 756 (S): HA 4.287 4.287 4.284 0.003 RESID 756 (S): CA 58.835 58.835 58.789 0.046 RESID 756 (S): CB 63.096 63.096 63.536 -0.440 RESID 756 (S): H 8.399 8.399 7.938 0.461 RESID 757 (L): N 125.918 125.918 125.208 0.710 RESID 757 (L): HA 3.909 3.909 4.138 -0.229 RESID 757 (L): CA 52.643 52.643 56.197 -3.554 RESID 757 (L): CB 41.585 41.585 41.158 0.427 RESID 757 (L): H 7.866 7.866 7.744 0.122 RESID 758 (D): N 119.829 119.829 127.626 -7.797 RESID 758 (D): HA 4.488 4.488 4.820 -0.332 RESID 758 (D): CA 51.833 51.833 53.286 -1.454 RESID 758 (D): CB 38.692 38.692 40.720 -2.028 RESID 758 (D): H 6.624 6.624 8.627 -2.003 RESID 759 (T): N 115.684 115.684 116.535 -0.851 RESID 759 (T): HA 4.620 4.620 4.372 0.248 RESID 759 (T): CA 59.935 59.935 60.987 -1.052 RESID 759 (T): CB 68.841 68.841 69.866 -1.025 RESID 759 (T): H 7.530 7.530 7.668 -0.138 RESID 760 (T): N 113.912 113.912 112.190 1.722 RESID 760 (T): HA 4.521 4.521 4.341 0.179 RESID 760 (T): CA 60.598 60.598 59.693 0.905 RESID 760 (T): CB 70.926 70.926 71.891 -0.965 RESID 760 (T): H 7.484 7.484 7.971 -0.487 RESID 761 (L): N 117.851 117.851 122.535 -4.684 RESID 761 (L): HA 3.487 3.487 3.555 -0.068 RESID 761 (L): CA 53.645 53.645 54.461 -0.816 RESID 761 (L): CB 36.221 36.221 38.368 -2.147 RESID 761 (L): H 8.215 8.215 8.154 0.061 RESID 762 (Q): N 125.685 125.685 121.482 4.203 RESID 762 (Q): HA 3.885 3.885 3.773 0.112 RESID 762 (Q): CA 59.688 59.688 58.025 1.663 RESID 762 (Q): CB 30.738 30.738 28.834 1.904 RESID 762 (Q): H 7.062 7.062 8.077 -1.015 RESID 763 (F): N 115.488 115.488 111.119 4.369 RESID 763 (F): HA 5.507 5.507 5.137 0.370 RESID 763 (F): CA 53.076 53.076 54.355 -1.279 RESID 763 (F): CB 40.964 40.964 39.486 1.478 RESID 763 (F): H 7.908 7.908 7.224 0.684 RESID 764 (P): HA 3.585 3.585 4.349 -0.764 RESID 764 (P): CA 62.683 62.683 61.928 0.755 RESID 764 (P): CB 32.426 32.426 31.891 0.535 RESID 765 (F): N 120.710 120.710 123.188 -2.478 RESID 765 (F): HA 4.102 4.102 4.247 -0.145 RESID 765 (F): CA 60.580 60.580 59.694 0.886 RESID 765 (F): CB 38.308 38.308 38.209 0.099 RESID 765 (F): H 8.268 8.268 9.403 -1.135 RESID 766 (K): N 119.510 119.510 118.174 1.336 RESID 766 (K): HA 3.914 3.914 3.297 0.617 RESID 766 (K): CA 56.842 56.842 56.811 0.031 RESID 766 (K): CB 32.776 32.776 31.981 0.795 RESID 766 (K): H 6.766 6.766 7.399 -0.633 N HA C CA CB H RESID 663 (M): ----- -0.259 ----- -0.530 -1.196 ----- RESID 664 (Q): 1.630 -0.079 ----- -0.374 1.231 -0.132 RESID 665 (D): 0.842 -0.018 ----- 0.107 2.000 0.283 RESID 666 (L): -0.176 0.004 ----- -0.451 -0.528 0.527 RESID 667 (S): -1.418 -0.143 ----- ----- 0.299 -0.248 RESID 668 (V): -0.390 0.026 ----- -1.356 -0.369 -0.346 RESID 669 (H): 1.059 -0.042 ----- -0.346 0.472 -0.561 RESID 670 (L): 2.949 -0.553 ----- 0.584 -1.418 0.678 RESID 671 (W): -7.772 -0.057 ----- -3.013 4.436 -0.762 RESID 672 (Y): 0.961 -0.054 ----- 1.164 0.139 -0.058 RESID 673 (A): -0.075 -0.019 ----- -0.399 2.602 0.258 RESID 674 (G): -4.987 ----- ----- -1.003 ----- -1.780 RESID 675 (P): ----- 0.581 ----- -0.396 -0.145 ----- RESID 676 (M): 5.880 -0.542 ----- 3.658 -0.286 -0.261 RESID 677 (E): 3.899 -0.303 ----- 1.525 -1.709 0.193 RESID 678 (R): -0.631 -0.497 ----- 0.782 0.353 0.149 RESID 679 (A): -1.418 -0.054 ----- 0.289 0.233 0.242 RESID 680 (G): -0.131 ----- ----- 0.553 ----- -0.929 RESID 681 (A): -0.721 0.151 ----- -0.516 0.637 -1.201 RESID 682 (E): -1.433 -0.342 ----- 0.972 -1.038 0.124 RESID 683 (S): -3.947 0.011 ----- ----- 0.383 -0.460 RESID 684 (I): -3.011 0.032 ----- -0.951 0.463 0.192 RESID 685 (L): -4.048 0.210 ----- -3.111 2.356 -0.578 RESID 686 (A): -0.165 -0.215 ----- 0.664 0.709 -1.579 RESID 687 (N): -4.891 0.431 ----- -2.954 -0.699 0.652 RESID 688 (R): -2.710 0.310 ----- -4.394 -2.268 -0.934 RESID 689 (S): 0.917 -0.097 ----- 0.319 0.295 -0.117 RESID 690 (D): 3.226 0.128 ----- -0.735 -0.108 0.267 RESID 691 (G): -5.637 ----- ----- 0.432 ----- 0.899 RESID 692 (T): -0.140 0.917 ----- -2.277 -1.512 0.307 RESID 693 (F): 1.774 0.162 ----- -0.240 2.110 -0.220 RESID 694 (L): 1.682 -0.312 ----- -1.648 1.734 -0.183 RESID 695 (V): 2.849 0.428 ----- -0.050 -1.804 -0.247 RESID 696 (R): -0.764 0.742 ----- -2.542 2.106 1.533 RESID 697 (Q): 4.705 ----- ----- ----- ----- -0.566 RESID 700 (K): ----- 0.162 ----- ----- ----- ----- RESID 705 (F): ----- 0.505 ----- -0.256 1.720 ----- RESID 706 (A): -0.557 0.117 ----- -0.812 -0.195 0.502 RESID 707 (I): -0.223 0.289 ----- -0.273 0.975 1.258 RESID 708 (S): 1.161 0.267 ----- 0.533 0.827 -0.510 RESID 709 (I): -3.000 0.307 ----- -1.788 1.005 -0.197 RESID 710 (K): 3.429 -0.249 ----- -1.020 -0.329 -0.857 RESID 711 (Y): 0.941 -0.335 ----- 2.709 -0.601 -0.508 RESID 712 (N): 1.235 -0.419 ----- -0.536 -0.802 -1.455 RESID 713 (V): 5.135 -0.178 ----- -0.369 1.077 -0.884 RESID 714 (E): 1.716 -0.233 ----- -0.008 -0.861 0.334 RESID 715 (V): 0.043 -0.682 ----- 0.854 -2.520 -0.219 RESID 716 (K): 0.563 -0.421 ----- -1.736 -1.048 -0.410 RESID 717 (H): -6.496 -0.068 ----- -0.342 3.123 -0.492 RESID 718 (I): -1.642 0.203 ----- 1.479 2.636 1.248 RESID 719 (K): 2.571 ----- ----- ----- ----- 0.563 RESID 720 (I): ----- -0.122 ----- -0.210 -1.054 ----- RESID 721 (M): ----- -0.095 ----- -0.295 -1.201 ----- RESID 722 (T): 2.245 0.292 ----- -1.161 0.517 0.385 RESID 723 (A): 2.040 -0.226 ----- -0.650 1.212 -0.948 RESID 724 (E): -1.863 -0.575 ----- 1.237 -1.579 0.379 RESID 725 (G): -0.847 ----- ----- 0.423 ----- 0.397 RESID 726 (L): 0.458 0.047 ----- -1.450 1.189 0.105 RESID 727 (Y): 1.905 -0.601 ----- 0.844 -0.661 -0.707 RESID 728 (R): -0.480 0.210 ----- 0.060 1.011 -0.038 RESID 729 (I): -5.383 0.401 ----- 0.962 2.757 0.624 RESID 730 (T): 0.351 0.150 ----- -0.891 0.195 0.413 RESID 731 (E): -7.637 -0.066 ----- -1.082 0.763 -0.319 RESID 732 (K): -2.092 -0.251 ----- 0.529 0.420 0.118 RESID 733 (K): -0.173 -0.394 ----- 0.493 -1.716 -1.351 RESID 734 (A): 6.864 0.164 ----- -2.214 2.542 -0.254 RESID 735 (F): -3.594 -0.039 ----- -0.451 -0.209 -0.090 RESID 736 (R): -2.179 0.186 ----- -1.739 -0.695 -0.111 RESID 737 (G): 0.366 ----- ----- 0.829 ----- -0.279 RESID 738 (L): -0.620 -0.368 ----- -1.116 0.685 -0.234 RESID 739 (T): -1.218 -0.435 ----- -0.132 -0.673 -0.514 RESID 740 (E): 1.699 -0.420 ----- 1.611 0.347 0.055 RESID 741 (L): 1.990 -0.554 ----- 2.590 0.135 -0.608 RESID 742 (V): -0.450 -0.403 ----- 0.841 1.131 -0.902 RESID 743 (E): -1.376 0.129 ----- 0.335 -0.080 0.354 RESID 744 (F): 0.129 -0.454 ----- 2.547 0.344 0.262 RESID 745 (Y): -0.346 0.665 ----- 3.711 0.142 -0.182 RESID 746 (Q): 0.531 0.491 ----- -0.539 1.967 0.325 RESID 747 (Q): 1.617 -0.043 ----- 0.083 0.682 -0.519 RESID 748 (N): -0.967 -0.140 ----- -0.074 2.395 0.112 RESID 749 (S): -7.110 -0.368 ----- -1.276 -0.756 -0.526 RESID 750 (L): -1.157 0.758 ----- -0.895 1.548 -0.759 RESID 751 (K): 3.487 0.154 ----- -0.701 0.863 0.176 RESID 752 (D): -3.482 -0.009 ----- -0.924 -0.267 -0.344 RESID 753 (C): -0.720 -0.311 ----- -3.041 -0.612 -0.811 RESID 754 (F): -1.082 0.310 ----- -3.528 1.751 -1.014 RESID 755 (K): -1.216 -0.094 ----- 0.255 0.546 -0.247 RESID 756 (S): -1.718 0.003 ----- 0.046 -0.440 0.461 RESID 757 (L): 0.710 -0.229 ----- -3.554 0.427 0.122 RESID 758 (D): -7.797 -0.332 ----- -1.454 -2.028 -2.003 RESID 759 (T): -0.851 0.248 ----- -1.052 -1.025 -0.138 RESID 760 (T): 1.722 0.179 ----- 0.905 -0.965 -0.487 RESID 761 (L): -4.684 -0.068 ----- -0.816 -2.147 0.061 RESID 762 (Q): 4.203 0.112 ----- 1.663 1.904 -1.015 RESID 763 (F): 4.369 0.370 ----- -1.279 1.478 0.684 RESID 764 (P): ----- -0.764 ----- 0.755 0.535 ----- RESID 765 (F): -2.478 -0.145 ----- 0.886 0.099 -1.135 RESID 766 (K): 1.336 0.617 ----- 0.031 0.795 -0.633 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 91 Average Difference: 0.359 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 100 Average Difference: -0.008 +/- 0.365 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: 1.487 ppm Count: 94 Average Difference: 0.301 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 91 Average Difference: -0.305 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 91 Average Difference: 0.194 +/- 0.650 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.598 0.028 RESID 662 (H): CA 56.778 56.778 57.551 -0.773 RESID 662 (H): CB 31.154 31.154 30.939 0.215 RESID 663 (M): HA 4.393 4.393 4.579 -0.186 RESID 663 (M): CA 55.716 55.716 56.580 -0.864 RESID 663 (M): CB 32.531 32.531 32.175 0.356 RESID 664 (Q): N 121.461 121.461 122.469 -1.008 RESID 664 (Q): HA 4.194 4.194 4.466 -0.272 RESID 664 (Q): CA 56.303 56.303 54.958 1.345 RESID 664 (Q): CB 29.487 29.487 28.048 1.439 RESID 664 (Q): H 8.347 8.347 8.413 -0.066 RESID 665 (D): N 121.497 121.497 122.363 -0.866 RESID 665 (D): HA 4.498 4.498 4.396 0.102 RESID 665 (D): CA 54.025 54.025 54.273 -0.248 RESID 665 (D): CB 40.688 40.688 39.031 1.657 RESID 665 (D): H 8.265 8.265 7.721 0.544 RESID 666 (L): N 123.706 123.706 123.033 0.673 RESID 666 (L): HA 3.897 3.897 3.641 0.256 RESID 666 (L): CA 55.680 55.680 56.525 -0.845 RESID 666 (L): CB 40.822 40.822 40.473 0.349 RESID 666 (L): H 8.092 8.092 7.927 0.165 RESID 667 (S): N 111.906 111.906 112.868 -0.962 RESID 667 (S): HA 4.138 4.138 4.326 -0.188 RESID 667 (S): CB 63.099 63.099 62.499 0.600 RESID 667 (S): H 7.959 7.959 7.976 -0.017 RESID 668 (V): N 114.510 114.510 115.767 -1.257 RESID 668 (V): HA 3.809 3.809 3.762 0.047 RESID 668 (V): CA 62.152 62.152 63.627 -1.475 RESID 668 (V): CB 31.112 31.112 31.306 -0.194 RESID 668 (V): H 6.671 6.671 7.216 -0.545 RESID 669 (H): N 120.261 120.261 119.866 0.395 RESID 669 (H): HA 4.240 4.240 4.291 -0.051 RESID 669 (H): CA 55.665 55.665 54.951 0.714 RESID 669 (H): CB 29.748 29.748 28.195 1.553 RESID 669 (H): H 7.210 7.210 7.707 -0.497 RESID 670 (L): N 123.545 123.545 125.961 -2.416 RESID 670 (L): HA 3.874 3.874 3.949 -0.075 RESID 670 (L): CA 56.523 56.523 57.493 -0.970 RESID 670 (L): CB 41.324 41.324 42.033 -0.709 RESID 670 (L): H 9.109 9.109 8.698 0.411 RESID 671 (W): N 107.363 107.363 111.903 -4.540 RESID 671 (W): HA 4.707 4.707 4.660 0.047 RESID 671 (W): CA 53.017 53.017 55.147 -2.130 RESID 671 (W): CB 32.982 32.982 28.179 4.803 RESID 671 (W): H 6.363 6.363 6.829 -0.466 RESID 672 (Y): N 122.656 122.656 122.519 0.137 RESID 672 (Y): HA 5.119 5.119 5.136 -0.017 RESID 672 (Y): CA 59.397 59.397 58.131 1.266 RESID 672 (Y): CB 38.439 38.439 38.896 -0.457 RESID 672 (Y): H 7.470 7.470 8.279 -0.809 RESID 673 (A): N 129.734 129.734 130.309 -0.575 RESID 673 (A): HA 4.564 4.564 4.622 -0.058 RESID 673 (A): CA 51.387 51.387 51.612 -0.225 RESID 673 (A): CB 22.093 22.093 19.130 2.963 RESID 673 (A): H 9.121 9.121 9.005 0.116 RESID 674 (G): N 103.472 103.472 108.354 -4.882 RESID 674 (G): CA 44.938 44.938 46.894 -1.956 RESID 674 (G): H 5.211 5.211 7.454 -2.243 RESID 675 (P): HA 5.039 5.039 4.430 0.609 RESID 675 (P): CA 62.400 62.400 63.653 -1.253 RESID 675 (P): CB 30.129 30.129 31.836 -1.707 RESID 676 (M): N 126.281 126.281 120.734 5.547 RESID 676 (M): HA 4.179 4.179 4.254 -0.075 RESID 676 (M): CA 56.351 56.351 55.964 0.387 RESID 676 (M): CB 35.743 35.743 33.588 2.155 RESID 676 (M): H 8.089 8.089 7.667 0.422 RESID 677 (E): N 126.079 126.079 120.961 5.118 RESID 677 (E): HA 4.341 4.341 4.550 -0.209 RESID 677 (E): CA 55.731 55.731 54.444 1.287 RESID 677 (E): CB 30.559 30.559 32.148 -1.589 RESID 677 (E): H 8.747 8.747 8.517 0.230 RESID 678 (R): N 124.055 124.055 123.455 0.600 RESID 678 (R): HA 3.251 3.251 3.817 -0.566 RESID 678 (R): CA 60.814 60.814 59.696 1.118 RESID 678 (R): CB 29.983 29.983 29.334 0.649 RESID 678 (R): H 9.104 9.104 8.922 0.182 RESID 679 (A): N 118.664 118.664 120.652 -1.988 RESID 679 (A): HA 4.006 4.006 4.333 -0.327 RESID 679 (A): CA 55.179 55.179 54.741 0.438 RESID 679 (A): CB 18.103 18.103 17.908 0.195 RESID 679 (A): H 8.714 8.714 8.490 0.224 RESID 680 (G): N 106.394 106.394 106.773 -0.379 RESID 680 (G): CA 46.816 46.816 46.005 0.811 RESID 680 (G): H 7.243 7.243 8.042 -0.799 RESID 681 (A): N 124.684 124.684 125.556 -0.872 RESID 681 (A): HA 3.963 3.963 3.763 0.200 RESID 681 (A): CA 54.544 54.544 55.102 -0.558 RESID 681 (A): CB 18.889 18.889 18.245 0.644 RESID 681 (A): H 7.596 7.596 8.785 -1.189 RESID 682 (E): N 115.855 115.855 117.122 -1.267 RESID 682 (E): HA 3.727 3.727 4.052 -0.325 RESID 682 (E): CA 60.292 60.292 59.322 0.970 RESID 682 (E): CB 28.244 28.244 29.358 -1.114 RESID 682 (E): H 8.235 8.235 8.201 0.034 RESID 683 (S): N 112.970 112.970 117.072 -4.102 RESID 683 (S): HA 4.185 4.185 4.179 0.006 RESID 683 (S): CB 62.858 62.858 62.465 0.393 RESID 683 (S): H 7.761 7.761 8.275 -0.514 RESID 684 (I): N 119.799 119.799 123.044 -3.245 RESID 684 (I): HA 3.937 3.937 3.855 0.082 RESID 684 (I): CA 63.728 63.728 65.099 -1.371 RESID 684 (I): CB 38.472 38.472 37.682 0.790 RESID 684 (I): H 7.537 7.537 7.386 0.151 RESID 685 (L): N 117.098 117.098 120.909 -3.811 RESID 685 (L): HA 4.145 4.145 3.902 0.243 RESID 685 (L): CA 55.314 55.314 58.327 -3.013 RESID 685 (L): CB 43.547 43.547 41.418 2.129 RESID 685 (L): H 7.456 7.456 7.832 -0.376 RESID 686 (A): N 121.254 121.254 119.555 1.699 RESID 686 (A): HA 3.717 3.717 3.987 -0.270 RESID 686 (A): CA 56.446 56.446 55.022 1.424 RESID 686 (A): CB 18.792 18.792 18.401 0.391 RESID 686 (A): H 7.567 7.567 8.746 -1.179 RESID 687 (N): N 112.860 112.860 116.656 -3.796 RESID 687 (N): HA 4.972 4.972 4.541 0.431 RESID 687 (N): CA 52.045 52.045 55.475 -3.430 RESID 687 (N): CB 38.406 38.406 38.819 -0.413 RESID 687 (N): H 8.476 8.476 8.031 0.445 RESID 688 (R): N 117.676 117.676 119.879 -2.203 RESID 688 (R): HA 4.595 4.595 4.265 0.330 RESID 688 (R): CA 52.016 52.016 58.336 -6.320 RESID 688 (R): CB 29.096 29.096 31.049 -1.953 RESID 688 (R): H 7.283 7.283 8.658 -1.375 RESID 689 (S): N 114.481 114.481 109.456 5.025 RESID 689 (S): HA 4.345 4.345 4.492 -0.147 RESID 689 (S): CA 58.465 58.465 58.125 0.340 RESID 689 (S): CB 64.373 64.373 65.389 -1.016 RESID 689 (S): H 8.444 8.444 7.817 0.627 RESID 690 (D): N 125.581 125.581 123.459 2.122 RESID 690 (D): HA 4.453 4.453 4.332 0.121 RESID 690 (D): CA 56.303 56.303 56.370 -0.067 RESID 690 (D): CB 40.748 40.748 40.807 -0.059 RESID 690 (D): H 8.959 8.959 8.662 0.297 RESID 691 (G): N 108.240 108.240 113.878 -5.638 RESID 691 (G): CA 45.159 45.159 44.814 0.345 RESID 691 (G): H 9.595 9.595 8.557 1.038 RESID 692 (T): N 120.797 120.797 120.807 -0.010 RESID 692 (T): HA 5.816 5.816 4.760 1.056 RESID 692 (T): CA 63.419 63.419 65.382 -1.963 RESID 692 (T): CB 67.888 67.888 69.230 -1.341 RESID 692 (T): H 8.243 8.243 7.918 0.325 RESID 693 (F): N 124.100 124.100 120.143 3.957 RESID 693 (F): HA 6.022 6.022 5.824 0.198 RESID 693 (F): CA 55.149 55.149 55.784 -0.635 RESID 693 (F): CB 45.023 45.023 43.077 1.946 RESID 693 (F): H 8.981 8.981 9.100 -0.119 RESID 694 (L): N 115.868 115.868 113.327 2.541 RESID 694 (L): HA 5.092 5.092 5.234 -0.142 RESID 694 (L): CA 53.134 53.134 55.036 -1.902 RESID 694 (L): CB 47.132 47.132 44.959 2.173 RESID 694 (L): H 9.078 9.078 9.228 -0.150 RESID 695 (V): N 120.878 120.878 117.875 3.003 RESID 695 (V): HA 5.267 5.267 4.975 0.292 RESID 695 (V): CA 61.052 61.052 60.400 0.652 RESID 695 (V): CB 34.126 34.126 35.750 -1.624 RESID 695 (V): H 9.186 9.186 9.319 -0.133 RESID 696 (R): N 122.571 122.571 121.663 0.908 RESID 696 (R): HA 5.309 5.309 4.615 0.694 RESID 696 (R): CA 51.608 51.608 54.476 -2.868 RESID 696 (R): CB 33.983 33.983 32.547 1.436 RESID 696 (R): H 9.578 9.578 7.794 1.784 RESID 697 (Q): N 124.563 124.563 119.414 5.149 RESID 697 (Q): H 7.978 7.978 8.876 -0.898 RESID 700 (K): HA 4.565 4.565 4.253 0.312 RESID 705 (F): HA 5.578 5.578 4.924 0.654 RESID 705 (F): CA 56.172 56.172 54.631 1.541 RESID 705 (F): CB 44.939 44.939 40.904 4.035 RESID 706 (A): N 120.633 120.633 122.807 -2.174 RESID 706 (A): HA 5.298 5.298 5.224 0.074 RESID 706 (A): CA 51.199 51.199 51.664 -0.465 RESID 706 (A): CB 22.244 22.244 22.739 -0.495 RESID 706 (A): H 9.443 9.443 8.494 0.949 RESID 707 (I): N 120.657 120.657 120.247 0.410 RESID 707 (I): HA 5.046 5.046 4.746 0.300 RESID 707 (I): CA 60.110 60.110 60.269 -0.159 RESID 707 (I): CB 41.247 41.247 40.616 0.631 RESID 707 (I): H 9.539 9.539 8.342 1.197 RESID 708 (S): N 123.520 123.520 122.326 1.194 RESID 708 (S): HA 5.572 5.572 5.305 0.267 RESID 708 (S): CA 58.172 58.172 57.337 0.835 RESID 708 (S): CB 65.215 65.215 64.355 0.860 RESID 708 (S): H 8.974 8.974 9.516 -0.542 RESID 709 (I): N 122.341 122.341 125.538 -3.197 RESID 709 (I): HA 5.199 5.199 4.759 0.440 RESID 709 (I): CA 57.953 57.953 59.962 -2.009 RESID 709 (I): CB 42.742 42.742 41.649 1.093 RESID 709 (I): H 8.967 8.967 9.087 -0.120 RESID 710 (K): N 129.170 129.170 126.346 2.824 RESID 710 (K): HA 4.652 4.652 4.722 -0.070 RESID 710 (K): CA 54.455 54.455 55.593 -1.138 RESID 710 (K): CB 33.131 33.131 33.409 -0.278 RESID 710 (K): H 8.526 8.526 9.386 -0.860 RESID 711 (Y): N 129.258 129.258 128.001 1.257 RESID 711 (Y): HA 4.423 4.423 4.638 -0.215 RESID 711 (Y): CA 59.607 59.607 57.289 2.318 RESID 711 (Y): CB 40.762 40.762 41.709 -0.947 RESID 711 (Y): H 9.101 9.101 9.467 -0.366 RESID 712 (N): N 128.098 128.098 126.216 1.882 RESID 712 (N): HA 4.038 4.038 4.486 -0.448 RESID 712 (N): CA 54.240 54.240 54.137 0.103 RESID 712 (N): CB 36.737 36.737 37.440 -0.703 RESID 712 (N): H 8.922 8.922 10.216 -1.294 RESID 713 (V): N 114.027 114.027 110.082 3.945 RESID 713 (V): HA 3.607 3.607 3.767 -0.160 RESID 713 (V): CA 63.957 63.957 64.286 -0.329 RESID 713 (V): CB 31.371 31.371 30.989 0.382 RESID 713 (V): H 8.642 8.642 8.117 0.525 RESID 714 (E): N 119.360 119.360 118.238 1.122 RESID 714 (E): HA 4.519 4.519 4.745 -0.226 RESID 714 (E): CA 54.795 54.795 54.227 0.568 RESID 714 (E): CB 33.523 33.523 33.744 -0.221 RESID 714 (E): H 7.630 7.630 7.376 0.254 RESID 715 (V): N 120.212 120.212 119.166 1.046 RESID 715 (V): HA 4.358 4.358 4.869 -0.511 RESID 715 (V): CA 61.662 61.662 61.037 0.625 RESID 715 (V): CB 31.963 31.963 34.932 -2.970 RESID 715 (V): H 8.328 8.328 8.589 -0.261 RESID 716 (K): N 125.947 125.947 125.467 0.480 RESID 716 (K): HA 4.309 4.309 4.669 -0.360 RESID 716 (K): CA 52.971 52.971 54.679 -1.708 RESID 716 (K): CB 34.121 34.121 34.376 -0.255 RESID 716 (K): H 8.765 8.765 9.183 -0.418 RESID 717 (H): N 118.931 118.931 125.944 -7.013 RESID 717 (H): HA 5.655 5.655 5.520 0.135 RESID 717 (H): CA 54.412 54.412 54.874 -0.462 RESID 717 (H): CB 34.050 34.050 30.491 3.559 RESID 717 (H): H 8.353 8.353 8.834 -0.481 RESID 718 (I): N 125.077 125.077 126.036 -0.959 RESID 718 (I): HA 4.460 4.460 4.225 0.235 RESID 718 (I): CA 59.723 59.723 58.598 1.125 RESID 718 (I): CB 42.756 42.756 40.031 2.725 RESID 718 (I): H 9.803 9.803 8.484 1.319 RESID 719 (K): N 129.076 129.076 126.430 2.646 RESID 719 (K): H 9.011 9.011 8.545 0.466 RESID 720 (I): HA 4.437 4.437 4.550 -0.113 RESID 720 (I): CA 60.639 60.639 60.704 -0.065 RESID 720 (I): CB 38.204 38.204 40.349 -2.145 RESID 721 (M): HA 4.645 4.645 4.815 -0.170 RESID 721 (M): CA 55.188 55.188 54.513 0.675 RESID 721 (M): CB 34.335 34.335 36.423 -2.088 RESID 722 (T): N 112.877 112.877 114.329 -1.452 RESID 722 (T): HA 5.052 5.052 5.279 -0.227 RESID 722 (T): CA 59.653 59.653 59.737 -0.084 RESID 722 (T): CB 70.455 70.455 69.863 0.592 RESID 722 (T): H 8.551 8.551 8.099 0.452 RESID 723 (A): N 125.685 125.685 128.321 -2.636 RESID 723 (A): HA 4.291 4.291 4.541 -0.250 RESID 723 (A): CA 52.937 52.937 51.375 1.562 RESID 723 (A): CB 20.204 20.204 20.965 -0.761 RESID 723 (A): H 7.653 7.653 8.544 -0.891 RESID 724 (E): N 119.015 119.015 122.104 -3.089 RESID 724 (E): HA 3.844 3.844 3.928 -0.084 RESID 724 (E): CA 56.983 56.983 57.172 -0.189 RESID 724 (E): CB 27.491 27.491 27.576 -0.085 RESID 724 (E): H 9.128 9.128 9.220 -0.092 RESID 725 (G): N 105.451 105.451 102.765 2.686 RESID 725 (G): CA 45.605 45.605 44.941 0.665 RESID 725 (G): H 8.327 8.327 8.270 0.057 RESID 726 (L): N 119.657 119.657 119.635 0.022 RESID 726 (L): HA 4.896 4.896 5.152 -0.256 RESID 726 (L): CA 53.042 53.042 54.022 -0.980 RESID 726 (L): CB 44.321 44.321 43.638 0.683 RESID 726 (L): H 7.327 7.327 7.958 -0.631 RESID 727 (Y): N 120.023 120.023 120.550 -0.527 RESID 727 (Y): HA 5.072 5.072 5.807 -0.735 RESID 727 (Y): CA 57.129 57.129 56.200 0.929 RESID 727 (Y): CB 40.985 40.985 41.801 -0.816 RESID 727 (Y): H 9.042 9.042 9.869 -0.827 RESID 728 (R): N 118.994 118.994 119.277 -0.283 RESID 728 (R): HA 5.158 5.158 4.908 0.250 RESID 728 (R): CA 55.679 55.679 55.616 0.063 RESID 728 (R): CB 33.960 33.960 32.926 1.034 RESID 728 (R): H 8.972 8.972 8.784 0.188 RESID 729 (I): N 113.700 113.700 118.521 -4.821 RESID 729 (I): HA 4.863 4.863 4.212 0.651 RESID 729 (I): CA 61.842 61.842 62.042 -0.200 RESID 729 (I): CB 39.840 39.840 37.480 2.360 RESID 729 (I): H 9.669 9.669 8.906 0.763 RESID 730 (T): N 113.976 113.976 112.587 1.389 RESID 730 (T): HA 4.645 4.645 4.385 0.260 RESID 730 (T): CA 59.136 59.136 59.544 -0.408 RESID 730 (T): CB 70.647 70.647 70.737 -0.090 RESID 730 (T): H 8.034 8.034 7.477 0.557 RESID 731 (E): N 120.630 120.630 125.703 -5.073 RESID 731 (E): HA 3.945 3.945 4.227 -0.282 RESID 731 (E): CA 58.559 58.559 58.578 -0.019 RESID 731 (E): CB 29.531 29.531 28.329 1.202 RESID 731 (E): H 8.713 8.713 8.986 -0.273 RESID 732 (K): N 114.912 114.912 117.283 -2.371 RESID 732 (K): HA 4.026 4.026 4.367 -0.341 RESID 732 (K): CA 57.421 57.421 56.157 1.264 RESID 732 (K): CB 33.066 33.066 33.430 -0.364 RESID 732 (K): H 7.920 7.920 7.854 0.066 RESID 733 (K): N 118.992 118.992 119.726 -0.734 RESID 733 (K): HA 4.194 4.194 4.662 -0.468 RESID 733 (K): CA 55.184 55.184 54.549 0.635 RESID 733 (K): CB 34.592 34.592 36.739 -2.147 RESID 733 (K): H 6.907 6.907 7.816 -0.909 RESID 734 (A): N 127.126 127.126 121.140 5.986 RESID 734 (A): HA 4.963 4.963 4.802 0.161 RESID 734 (A): CA 50.034 50.034 52.542 -2.508 RESID 734 (A): CB 23.130 23.130 20.663 2.467 RESID 734 (A): H 8.011 8.011 8.520 -0.509 RESID 735 (F): N 116.985 116.985 120.467 -3.482 RESID 735 (F): HA 4.757 4.757 4.990 -0.233 RESID 735 (F): CA 56.854 56.854 56.666 0.188 RESID 735 (F): CB 43.677 43.677 43.742 -0.065 RESID 735 (F): H 9.112 9.112 9.235 -0.123 RESID 736 (R): N 119.495 119.495 121.038 -1.543 RESID 736 (R): HA 4.501 4.501 4.271 0.230 RESID 736 (R): CA 56.994 56.994 58.313 -1.319 RESID 736 (R): CB 30.134 30.134 30.432 -0.298 RESID 736 (R): H 9.105 9.105 8.809 0.296 RESID 737 (G): N 104.035 104.035 102.854 1.181 RESID 737 (G): CA 44.803 44.803 43.765 1.038 RESID 737 (G): H 7.145 7.145 7.457 -0.312 RESID 738 (L): N 120.978 120.978 121.626 -0.648 RESID 738 (L): HA 3.375 3.375 3.790 -0.415 RESID 738 (L): CA 57.113 57.113 58.604 -1.491 RESID 738 (L): CB 42.102 42.102 41.463 0.639 RESID 738 (L): H 7.856 7.856 8.499 -0.643 RESID 739 (T): N 112.335 112.335 113.006 -0.671 RESID 739 (T): HA 3.575 3.575 4.029 -0.454 RESID 739 (T): CA 66.466 66.466 66.499 -0.033 RESID 739 (T): CB 67.415 67.415 68.296 -0.881 RESID 739 (T): H 8.128 8.128 8.499 -0.371 RESID 740 (E): N 121.095 121.095 119.929 1.166 RESID 740 (E): HA 3.825 3.825 4.272 -0.447 RESID 740 (E): CA 60.108 60.108 58.252 1.856 RESID 740 (E): CB 29.568 29.568 29.546 0.022 RESID 740 (E): H 8.132 8.132 7.921 0.211 RESID 741 (L): N 121.776 121.776 120.805 0.971 RESID 741 (L): HA 2.008 2.008 2.779 -0.771 RESID 741 (L): CA 58.593 58.593 56.412 2.181 RESID 741 (L): CB 41.953 41.953 41.858 0.095 RESID 741 (L): H 6.767 6.767 7.464 -0.697 RESID 742 (V): N 119.301 119.301 119.294 0.007 RESID 742 (V): HA 2.721 2.721 3.125 -0.404 RESID 742 (V): CA 66.924 66.924 66.095 0.829 RESID 742 (V): CB 31.237 31.237 30.312 0.925 RESID 742 (V): H 7.691 7.691 8.532 -0.841 RESID 743 (E): N 116.248 116.248 118.066 -1.818 RESID 743 (E): HA 4.054 4.054 3.976 0.078 RESID 743 (E): CA 59.061 59.061 58.788 0.272 RESID 743 (E): CB 29.409 29.409 29.483 -0.074 RESID 743 (E): H 8.176 8.176 7.597 0.579 RESID 744 (F): N 119.391 119.391 119.083 0.308 RESID 744 (F): HA 3.894 3.894 4.443 -0.549 RESID 744 (F): CA 62.586 62.586 59.741 2.845 RESID 744 (F): CB 39.875 39.875 39.711 0.164 RESID 744 (F): H 7.567 7.567 7.697 -0.130 RESID 745 (Y): N 117.678 117.678 118.881 -1.203 RESID 745 (Y): HA 4.979 4.979 3.815 1.164 RESID 745 (Y): CA 60.938 60.938 58.131 2.807 RESID 745 (Y): CB 36.848 36.848 36.478 0.370 RESID 745 (Y): H 7.527 7.527 7.872 -0.345 RESID 746 (Q): N 118.450 118.450 118.463 -0.013 RESID 746 (Q): HA 4.331 4.331 3.766 0.565 RESID 746 (Q): CA 58.212 58.212 58.847 -0.635 RESID 746 (Q): CB 30.218 30.218 28.156 2.062 RESID 746 (Q): H 7.884 7.884 7.685 0.199 RESID 747 (Q): N 114.603 114.603 113.689 0.914 RESID 747 (Q): HA 4.261 4.261 4.313 -0.052 RESID 747 (Q): CA 55.356 55.356 54.724 0.631 RESID 747 (Q): CB 30.837 30.837 29.747 1.090 RESID 747 (Q): H 6.870 6.870 7.302 -0.432 RESID 748 (N): N 119.068 119.068 118.406 0.662 RESID 748 (N): HA 4.452 4.452 4.630 -0.178 RESID 748 (N): CA 52.094 52.094 52.453 -0.359 RESID 748 (N): CB 41.310 41.310 39.756 1.554 RESID 748 (N): H 7.448 7.448 7.916 -0.468 RESID 749 (S): N 111.498 111.498 119.303 -7.805 RESID 749 (S): HA 3.732 3.732 4.158 -0.426 RESID 749 (S): CA 58.103 58.103 58.889 -0.786 RESID 749 (S): CB 62.795 62.795 63.410 -0.615 RESID 749 (S): H 8.194 8.194 8.624 -0.430 RESID 750 (L): N 126.044 126.044 127.868 -1.824 RESID 750 (L): HA 4.173 4.173 3.702 0.471 RESID 750 (L): CA 57.145 57.145 58.262 -1.117 RESID 750 (L): CB 42.533 42.533 41.006 1.527 RESID 750 (L): H 8.367 8.367 9.350 -0.983 RESID 751 (K): N 121.037 121.037 117.740 3.297 RESID 751 (K): HA 4.225 4.225 4.166 0.059 RESID 751 (K): CA 57.833 57.833 58.604 -0.771 RESID 751 (K): CB 32.158 32.158 31.349 0.809 RESID 751 (K): H 8.329 8.329 8.253 0.076 RESID 752 (D): N 116.351 116.351 119.104 -2.753 RESID 752 (D): HA 4.387 4.387 4.424 -0.037 RESID 752 (D): CA 55.980 55.980 56.790 -0.810 RESID 752 (D): CB 41.000 41.000 41.486 -0.486 RESID 752 (D): H 7.246 7.246 7.728 -0.482 RESID 753 (C): N 115.599 115.599 116.869 -1.270 RESID 753 (C): HA 4.258 4.258 4.628 -0.370 RESID 753 (C): CA 59.020 59.020 58.784 0.236 RESID 753 (C): CB 29.603 29.603 30.004 -0.401 RESID 753 (C): H 7.923 7.923 8.340 -0.417 RESID 754 (F): N 118.650 118.650 120.068 -1.418 RESID 754 (F): HA 4.703 4.703 4.464 0.239 RESID 754 (F): CA 56.359 56.359 58.349 -1.990 RESID 754 (F): CB 40.918 40.918 39.857 1.061 RESID 754 (F): H 8.064 8.064 8.971 -0.907 RESID 755 (K): N 122.591 122.591 122.439 0.152 RESID 755 (K): HA 4.128 4.128 4.214 -0.086 RESID 755 (K): CA 58.951 58.951 58.647 0.304 RESID 755 (K): CB 32.380 32.380 31.830 0.550 RESID 755 (K): H 8.362 8.362 8.574 -0.212 RESID 756 (S): N 112.333 112.333 114.342 -2.009 RESID 756 (S): HA 4.287 4.287 4.359 -0.072 RESID 756 (S): CA 58.835 58.835 58.034 0.801 RESID 756 (S): CB 63.096 63.096 63.245 -0.148 RESID 756 (S): H 8.399 8.399 8.167 0.232 RESID 757 (L): N 125.918 125.918 123.591 2.327 RESID 757 (L): HA 3.909 3.909 4.404 -0.495 RESID 757 (L): CA 52.643 52.643 54.955 -2.312 RESID 757 (L): CB 41.585 41.585 41.797 -0.212 RESID 757 (L): H 7.866 7.866 7.535 0.331 RESID 758 (D): N 119.829 119.829 128.335 -8.506 RESID 758 (D): HA 4.488 4.488 4.873 -0.385 RESID 758 (D): CA 51.833 51.833 53.064 -1.231 RESID 758 (D): CB 38.692 38.692 40.751 -2.058 RESID 758 (D): H 6.624 6.624 8.577 -1.953 RESID 759 (T): N 115.684 115.684 116.169 -0.485 RESID 759 (T): HA 4.620 4.620 4.437 0.183 RESID 759 (T): CA 59.935 59.935 61.119 -1.184 RESID 759 (T): CB 68.841 68.841 69.767 -0.926 RESID 759 (T): H 7.530 7.530 7.543 -0.013 RESID 760 (T): N 113.912 113.912 112.437 1.475 RESID 760 (T): HA 4.521 4.521 4.343 0.178 RESID 760 (T): CA 60.598 60.598 59.314 1.284 RESID 760 (T): CB 70.926 70.926 71.031 -0.105 RESID 760 (T): H 7.484 7.484 7.970 -0.486 RESID 761 (L): N 117.851 117.851 121.395 -3.544 RESID 761 (L): HA 3.487 3.487 3.486 0.001 RESID 761 (L): CA 53.645 53.645 54.296 -0.651 RESID 761 (L): CB 36.221 36.221 38.460 -2.239 RESID 761 (L): H 8.215 8.215 8.418 -0.203 RESID 762 (Q): N 125.685 125.685 122.064 3.621 RESID 762 (Q): HA 3.885 3.885 3.755 0.130 RESID 762 (Q): CA 59.688 59.688 57.762 1.926 RESID 762 (Q): CB 30.738 30.738 28.849 1.889 RESID 762 (Q): H 7.062 7.062 7.971 -0.909 RESID 763 (F): N 115.488 115.488 112.004 3.484 RESID 763 (F): HA 5.507 5.507 5.135 0.372 RESID 763 (F): CA 53.076 53.076 54.489 -1.413 RESID 763 (F): CB 40.964 40.964 39.717 1.247 RESID 763 (F): H 7.908 7.908 7.260 0.648 RESID 764 (P): HA 3.585 3.585 4.181 -0.596 RESID 764 (P): CA 62.683 62.683 62.076 0.607 RESID 764 (P): CB 32.426 32.426 31.687 0.739 RESID 765 (F): N 120.710 120.710 124.144 -3.434 RESID 765 (F): HA 4.102 4.102 4.079 0.023 RESID 765 (F): CA 60.580 60.580 60.418 0.162 RESID 765 (F): CB 38.308 38.308 37.982 0.326 RESID 765 (F): H 8.268 8.268 9.308 -1.040 RESID 766 (K): N 119.510 119.510 118.122 1.388 RESID 766 (K): HA 3.914 3.914 3.254 0.660 RESID 766 (K): CA 56.842 56.842 56.950 -0.109 RESID 766 (K): CB 32.776 32.776 31.763 1.013 RESID 766 (K): H 6.766 6.766 7.327 -0.561 N HA C CA CB H RESID 663 (M): ----- -0.186 ----- -0.864 0.356 ----- RESID 664 (Q): -1.008 -0.272 ----- 1.345 1.439 -0.066 RESID 665 (D): -0.866 0.102 ----- -0.248 1.657 0.544 RESID 666 (L): 0.673 0.256 ----- -0.845 0.349 0.165 RESID 667 (S): -0.962 -0.188 ----- ----- 0.600 -0.017 RESID 668 (V): -1.257 0.047 ----- -1.475 -0.194 -0.545 RESID 669 (H): 0.395 -0.051 ----- 0.714 1.553 -0.497 RESID 670 (L): -2.416 -0.075 ----- -0.970 -0.709 0.411 RESID 671 (W): -4.540 0.047 ----- -2.130 4.803 -0.466 RESID 672 (Y): 0.137 -0.017 ----- 1.266 -0.457 -0.809 RESID 673 (A): -0.575 -0.058 ----- -0.225 2.963 0.116 RESID 674 (G): -4.882 ----- ----- -1.956 ----- -2.243 RESID 675 (P): ----- 0.609 ----- -1.253 -1.707 ----- RESID 676 (M): 5.547 -0.075 ----- 0.387 2.155 0.422 RESID 677 (E): 5.118 -0.209 ----- 1.287 -1.589 0.230 RESID 678 (R): 0.600 -0.566 ----- 1.118 0.649 0.182 RESID 679 (A): -1.988 -0.327 ----- 0.438 0.195 0.224 RESID 680 (G): -0.379 ----- ----- 0.811 ----- -0.799 RESID 681 (A): -0.872 0.200 ----- -0.558 0.644 -1.189 RESID 682 (E): -1.267 -0.325 ----- 0.970 -1.114 0.034 RESID 683 (S): -4.102 0.006 ----- ----- 0.393 -0.514 RESID 684 (I): -3.245 0.082 ----- -1.371 0.790 0.151 RESID 685 (L): -3.811 0.243 ----- -3.013 2.129 -0.376 RESID 686 (A): 1.699 -0.270 ----- 1.424 0.391 -1.179 RESID 687 (N): -3.796 0.431 ----- -3.430 -0.413 0.445 RESID 688 (R): -2.203 0.330 ----- -6.320 -1.953 -1.375 RESID 689 (S): 5.025 -0.147 ----- 0.340 -1.016 0.627 RESID 690 (D): 2.122 0.121 ----- -0.067 -0.059 0.297 RESID 691 (G): -5.638 ----- ----- 0.345 ----- 1.038 RESID 692 (T): -0.010 1.056 ----- -1.963 -1.341 0.325 RESID 693 (F): 3.957 0.198 ----- -0.635 1.946 -0.119 RESID 694 (L): 2.541 -0.142 ----- -1.902 2.173 -0.150 RESID 695 (V): 3.003 0.292 ----- 0.652 -1.624 -0.133 RESID 696 (R): 0.908 0.694 ----- -2.868 1.436 1.784 RESID 697 (Q): 5.149 ----- ----- ----- ----- -0.898 RESID 700 (K): ----- 0.312 ----- ----- ----- ----- RESID 705 (F): ----- 0.654 ----- 1.541 4.035 ----- RESID 706 (A): -2.174 0.074 ----- -0.465 -0.495 0.949 RESID 707 (I): 0.410 0.300 ----- -0.159 0.631 1.197 RESID 708 (S): 1.194 0.267 ----- 0.835 0.860 -0.542 RESID 709 (I): -3.197 0.440 ----- -2.009 1.093 -0.120 RESID 710 (K): 2.824 -0.070 ----- -1.138 -0.278 -0.860 RESID 711 (Y): 1.257 -0.215 ----- 2.318 -0.947 -0.366 RESID 712 (N): 1.882 -0.448 ----- 0.103 -0.703 -1.294 RESID 713 (V): 3.945 -0.160 ----- -0.329 0.382 0.525 RESID 714 (E): 1.122 -0.226 ----- 0.568 -0.221 0.254 RESID 715 (V): 1.046 -0.511 ----- 0.625 -2.970 -0.261 RESID 716 (K): 0.480 -0.360 ----- -1.708 -0.255 -0.418 RESID 717 (H): -7.013 0.135 ----- -0.462 3.559 -0.481 RESID 718 (I): -0.959 0.235 ----- 1.125 2.725 1.319 RESID 719 (K): 2.646 ----- ----- ----- ----- 0.466 RESID 720 (I): ----- -0.113 ----- -0.065 -2.145 ----- RESID 721 (M): ----- -0.170 ----- 0.675 -2.088 ----- RESID 722 (T): -1.452 -0.227 ----- -0.084 0.592 0.452 RESID 723 (A): -2.636 -0.250 ----- 1.562 -0.761 -0.891 RESID 724 (E): -3.089 -0.084 ----- -0.189 -0.085 -0.092 RESID 725 (G): 2.686 ----- ----- 0.665 ----- 0.057 RESID 726 (L): 0.022 -0.256 ----- -0.980 0.683 -0.631 RESID 727 (Y): -0.527 -0.735 ----- 0.929 -0.816 -0.827 RESID 728 (R): -0.283 0.250 ----- 0.063 1.034 0.188 RESID 729 (I): -4.821 0.651 ----- -0.200 2.360 0.763 RESID 730 (T): 1.389 0.260 ----- -0.408 -0.090 0.557 RESID 731 (E): -5.073 -0.282 ----- -0.019 1.202 -0.273 RESID 732 (K): -2.371 -0.341 ----- 1.264 -0.364 0.066 RESID 733 (K): -0.734 -0.468 ----- 0.635 -2.147 -0.909 RESID 734 (A): 5.986 0.161 ----- -2.508 2.467 -0.509 RESID 735 (F): -3.482 -0.233 ----- 0.188 -0.065 -0.123 RESID 736 (R): -1.543 0.230 ----- -1.319 -0.298 0.296 RESID 737 (G): 1.181 ----- ----- 1.038 ----- -0.312 RESID 738 (L): -0.648 -0.415 ----- -1.491 0.639 -0.643 RESID 739 (T): -0.671 -0.454 ----- -0.033 -0.881 -0.371 RESID 740 (E): 1.166 -0.447 ----- 1.856 0.022 0.211 RESID 741 (L): 0.971 -0.771 ----- 2.181 0.095 -0.697 RESID 742 (V): 0.007 -0.404 ----- 0.829 0.925 -0.841 RESID 743 (E): -1.818 0.078 ----- 0.272 -0.074 0.579 RESID 744 (F): 0.308 -0.549 ----- 2.845 0.164 -0.130 RESID 745 (Y): -1.203 1.164 ----- 2.807 0.370 -0.345 RESID 746 (Q): -0.013 0.565 ----- -0.635 2.062 0.199 RESID 747 (Q): 0.914 -0.052 ----- 0.631 1.090 -0.432 RESID 748 (N): 0.662 -0.178 ----- -0.359 1.554 -0.468 RESID 749 (S): -7.805 -0.426 ----- -0.786 -0.615 -0.430 RESID 750 (L): -1.824 0.471 ----- -1.117 1.527 -0.983 RESID 751 (K): 3.297 0.059 ----- -0.771 0.809 0.076 RESID 752 (D): -2.753 -0.037 ----- -0.810 -0.486 -0.482 RESID 753 (C): -1.270 -0.370 ----- 0.236 -0.401 -0.417 RESID 754 (F): -1.418 0.239 ----- -1.990 1.061 -0.907 RESID 755 (K): 0.152 -0.086 ----- 0.304 0.550 -0.212 RESID 756 (S): -2.009 -0.072 ----- 0.801 -0.148 0.232 RESID 757 (L): 2.327 -0.495 ----- -2.312 -0.212 0.331 RESID 758 (D): -8.506 -0.385 ----- -1.231 -2.058 -1.953 RESID 759 (T): -0.485 0.183 ----- -1.184 -0.926 -0.013 RESID 760 (T): 1.475 0.178 ----- 1.284 -0.105 -0.486 RESID 761 (L): -3.544 0.001 ----- -0.651 -2.239 -0.203 RESID 762 (Q): 3.621 0.130 ----- 1.926 1.889 -0.909 RESID 763 (F): 3.484 0.372 ----- -1.413 1.247 0.648 RESID 764 (P): ----- -0.596 ----- 0.607 0.739 ----- RESID 765 (F): -3.434 0.023 ----- 0.162 0.326 -1.040 RESID 766 (K): 1.388 0.660 ----- -0.109 1.013 -0.561 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 91 Average Difference: 0.394 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 100 Average Difference: -0.014 +/- 0.384 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: 1.437 ppm Count: 94 Average Difference: 0.190 +/- 1.432 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 91 Average Difference: -0.324 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 91 Average Difference: 0.181 +/- 0.670 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.480 0.146 RESID 662 (H): CA 56.778 56.778 58.273 -1.495 RESID 662 (H): CB 31.154 31.154 30.537 0.617 RESID 663 (M): HA 4.393 4.393 4.500 -0.107 RESID 663 (M): CA 55.716 55.716 56.086 -0.370 RESID 663 (M): CB 32.531 32.531 33.359 -0.828 RESID 664 (Q): N 121.461 121.461 122.700 -1.239 RESID 664 (Q): HA 4.194 4.194 4.481 -0.287 RESID 664 (Q): CA 56.303 56.303 55.390 0.913 RESID 664 (Q): CB 29.487 29.487 28.826 0.661 RESID 664 (Q): H 8.347 8.347 8.346 0.001 RESID 665 (D): N 121.497 121.497 121.363 0.134 RESID 665 (D): HA 4.498 4.498 4.445 0.053 RESID 665 (D): CA 54.025 54.025 54.605 -0.580 RESID 665 (D): CB 40.688 40.688 39.290 1.398 RESID 665 (D): H 8.265 8.265 8.159 0.106 RESID 666 (L): N 123.706 123.706 123.924 -0.218 RESID 666 (L): HA 3.897 3.897 3.716 0.181 RESID 666 (L): CA 55.680 55.680 56.932 -1.252 RESID 666 (L): CB 40.822 40.822 40.845 -0.023 RESID 666 (L): H 8.092 8.092 7.824 0.268 RESID 667 (S): N 111.906 111.906 113.024 -1.118 RESID 667 (S): HA 4.138 4.138 4.193 -0.055 RESID 667 (S): CB 63.099 63.099 62.707 0.392 RESID 667 (S): H 7.959 7.959 7.923 0.036 RESID 668 (V): N 114.510 114.510 115.329 -0.819 RESID 668 (V): HA 3.809 3.809 3.730 0.079 RESID 668 (V): CA 62.152 62.152 63.444 -1.292 RESID 668 (V): CB 31.112 31.112 31.626 -0.514 RESID 668 (V): H 6.671 6.671 7.222 -0.551 RESID 669 (H): N 120.261 120.261 119.414 0.847 RESID 669 (H): HA 4.240 4.240 4.293 -0.053 RESID 669 (H): CA 55.665 55.665 54.712 0.953 RESID 669 (H): CB 29.748 29.748 28.669 1.079 RESID 669 (H): H 7.210 7.210 7.805 -0.595 RESID 670 (L): N 123.545 123.545 125.830 -2.285 RESID 670 (L): HA 3.874 3.874 3.962 -0.088 RESID 670 (L): CA 56.523 56.523 57.368 -0.845 RESID 670 (L): CB 41.324 41.324 42.013 -0.688 RESID 670 (L): H 9.109 9.109 8.670 0.439 RESID 671 (W): N 107.363 107.363 111.998 -4.635 RESID 671 (W): HA 4.707 4.707 4.730 -0.023 RESID 671 (W): CA 53.017 53.017 55.177 -2.160 RESID 671 (W): CB 32.982 32.982 28.293 4.689 RESID 671 (W): H 6.363 6.363 6.720 -0.357 RESID 672 (Y): N 122.656 122.656 122.902 -0.246 RESID 672 (Y): HA 5.119 5.119 4.765 0.354 RESID 672 (Y): CA 59.397 59.397 59.089 0.308 RESID 672 (Y): CB 38.439 38.439 37.983 0.456 RESID 672 (Y): H 7.470 7.470 8.289 -0.819 RESID 673 (A): N 129.734 129.734 129.344 0.390 RESID 673 (A): HA 4.564 4.564 4.603 -0.039 RESID 673 (A): CA 51.387 51.387 51.709 -0.322 RESID 673 (A): CB 22.093 22.093 19.461 2.632 RESID 673 (A): H 9.121 9.121 9.037 0.084 RESID 674 (G): N 103.472 103.472 108.756 -5.284 RESID 674 (G): CA 44.938 44.938 46.951 -2.013 RESID 674 (G): H 5.211 5.211 7.488 -2.277 RESID 675 (P): HA 5.039 5.039 4.389 0.650 RESID 675 (P): CA 62.400 62.400 63.701 -1.301 RESID 675 (P): CB 30.129 30.129 31.697 -1.568 RESID 676 (M): N 126.281 126.281 120.897 5.384 RESID 676 (M): HA 4.179 4.179 4.302 -0.123 RESID 676 (M): CA 56.351 56.351 55.016 1.335 RESID 676 (M): CB 35.743 35.743 33.475 2.268 RESID 676 (M): H 8.089 8.089 7.725 0.364 RESID 677 (E): N 126.079 126.079 122.935 3.144 RESID 677 (E): HA 4.341 4.341 4.623 -0.282 RESID 677 (E): CA 55.731 55.731 53.887 1.844 RESID 677 (E): CB 30.559 30.559 32.215 -1.655 RESID 677 (E): H 8.747 8.747 8.340 0.407 RESID 678 (R): N 124.055 124.055 122.366 1.689 RESID 678 (R): HA 3.251 3.251 3.563 -0.312 RESID 678 (R): CA 60.814 60.814 60.325 0.489 RESID 678 (R): CB 29.983 29.983 29.604 0.379 RESID 678 (R): H 9.104 9.104 8.842 0.262 RESID 679 (A): N 118.664 118.664 120.772 -2.108 RESID 679 (A): HA 4.006 4.006 4.094 -0.088 RESID 679 (A): CA 55.179 55.179 55.066 0.113 RESID 679 (A): CB 18.103 18.103 17.745 0.357 RESID 679 (A): H 8.714 8.714 8.455 0.259 RESID 680 (G): N 106.394 106.394 106.619 -0.225 RESID 680 (G): CA 46.816 46.816 46.202 0.614 RESID 680 (G): H 7.243 7.243 8.215 -0.972 RESID 681 (A): N 124.684 124.684 125.665 -0.981 RESID 681 (A): HA 3.963 3.963 3.838 0.125 RESID 681 (A): CA 54.544 54.544 55.147 -0.603 RESID 681 (A): CB 18.889 18.889 18.389 0.500 RESID 681 (A): H 7.596 7.596 8.809 -1.213 RESID 682 (E): N 115.855 115.855 117.269 -1.414 RESID 682 (E): HA 3.727 3.727 3.987 -0.260 RESID 682 (E): CA 60.292 60.292 59.432 0.860 RESID 682 (E): CB 28.244 28.244 29.424 -1.180 RESID 682 (E): H 8.235 8.235 8.848 -0.613 RESID 683 (S): N 112.970 112.970 117.206 -4.236 RESID 683 (S): HA 4.185 4.185 4.223 -0.038 RESID 683 (S): CB 62.858 62.858 62.571 0.287 RESID 683 (S): H 7.761 7.761 7.653 0.108 RESID 684 (I): N 119.799 119.799 123.337 -3.538 RESID 684 (I): HA 3.937 3.937 3.770 0.167 RESID 684 (I): CA 63.728 63.728 64.960 -1.232 RESID 684 (I): CB 38.472 38.472 37.741 0.731 RESID 684 (I): H 7.537 7.537 7.484 0.053 RESID 685 (L): N 117.098 117.098 120.382 -3.284 RESID 685 (L): HA 4.145 4.145 3.944 0.201 RESID 685 (L): CA 55.314 55.314 58.063 -2.749 RESID 685 (L): CB 43.547 43.547 41.369 2.178 RESID 685 (L): H 7.456 7.456 8.024 -0.568 RESID 686 (A): N 121.254 121.254 120.779 0.475 RESID 686 (A): HA 3.717 3.717 4.042 -0.325 RESID 686 (A): CA 56.446 56.446 54.823 1.623 RESID 686 (A): CB 18.792 18.792 18.401 0.391 RESID 686 (A): H 7.567 7.567 8.657 -1.090 RESID 687 (N): N 112.860 112.860 115.651 -2.791 RESID 687 (N): HA 4.972 4.972 4.591 0.381 RESID 687 (N): CA 52.045 52.045 55.021 -2.976 RESID 687 (N): CB 38.406 38.406 38.938 -0.532 RESID 687 (N): H 8.476 8.476 8.301 0.175 RESID 688 (R): N 117.676 117.676 119.045 -1.369 RESID 688 (R): HA 4.595 4.595 4.466 0.129 RESID 688 (R): CA 52.016 52.016 56.455 -4.439 RESID 688 (R): CB 29.096 29.096 31.705 -2.609 RESID 688 (R): H 7.283 7.283 7.960 -0.677 RESID 689 (S): N 114.481 114.481 114.181 0.300 RESID 689 (S): HA 4.345 4.345 4.589 -0.244 RESID 689 (S): CA 58.465 58.465 57.131 1.334 RESID 689 (S): CB 64.373 64.373 64.916 -0.543 RESID 689 (S): H 8.444 8.444 8.118 0.326 RESID 690 (D): N 125.581 125.581 125.734 -0.153 RESID 690 (D): HA 4.453 4.453 4.428 0.025 RESID 690 (D): CA 56.303 56.303 56.701 -0.398 RESID 690 (D): CB 40.748 40.748 40.140 0.608 RESID 690 (D): H 8.959 8.959 8.806 0.153 RESID 691 (G): N 108.240 108.240 113.752 -5.512 RESID 691 (G): CA 45.159 45.159 44.771 0.388 RESID 691 (G): H 9.595 9.595 8.450 1.145 RESID 692 (T): N 120.797 120.797 121.036 -0.239 RESID 692 (T): HA 5.816 5.816 4.769 1.047 RESID 692 (T): CA 63.419 63.419 65.605 -2.186 RESID 692 (T): CB 67.888 67.888 69.512 -1.624 RESID 692 (T): H 8.243 8.243 8.155 0.088 RESID 693 (F): N 124.100 124.100 121.724 2.376 RESID 693 (F): HA 6.022 6.022 5.918 0.104 RESID 693 (F): CA 55.149 55.149 55.360 -0.211 RESID 693 (F): CB 45.023 45.023 42.995 2.028 RESID 693 (F): H 8.981 8.981 9.164 -0.183 RESID 694 (L): N 115.868 115.868 113.465 2.403 RESID 694 (L): HA 5.092 5.092 5.333 -0.241 RESID 694 (L): CA 53.134 53.134 54.868 -1.734 RESID 694 (L): CB 47.132 47.132 45.019 2.113 RESID 694 (L): H 9.078 9.078 9.125 -0.047 RESID 695 (V): N 120.878 120.878 118.552 2.326 RESID 695 (V): HA 5.267 5.267 5.147 0.120 RESID 695 (V): CA 61.052 61.052 60.586 0.466 RESID 695 (V): CB 34.126 34.126 35.585 -1.459 RESID 695 (V): H 9.186 9.186 9.346 -0.160 RESID 696 (R): N 122.571 122.571 122.526 0.045 RESID 696 (R): HA 5.309 5.309 4.675 0.634 RESID 696 (R): CA 51.608 51.608 54.658 -3.050 RESID 696 (R): CB 33.983 33.983 33.008 0.975 RESID 696 (R): H 9.578 9.578 7.874 1.704 RESID 697 (Q): N 124.563 124.563 119.695 4.868 RESID 697 (Q): H 7.978 7.978 8.853 -0.875 RESID 700 (K): HA 4.565 4.565 4.152 0.413 RESID 705 (F): HA 5.578 5.578 4.915 0.663 RESID 705 (F): CA 56.172 56.172 57.378 -1.206 RESID 705 (F): CB 44.939 44.939 44.222 0.717 RESID 706 (A): N 120.633 120.633 121.649 -1.016 RESID 706 (A): HA 5.298 5.298 5.434 -0.136 RESID 706 (A): CA 51.199 51.199 51.991 -0.792 RESID 706 (A): CB 22.244 22.244 22.000 0.244 RESID 706 (A): H 9.443 9.443 8.857 0.586 RESID 707 (I): N 120.657 120.657 122.792 -2.135 RESID 707 (I): HA 5.046 5.046 4.864 0.182 RESID 707 (I): CA 60.110 60.110 60.182 -0.072 RESID 707 (I): CB 41.247 41.247 39.930 1.317 RESID 707 (I): H 9.539 9.539 8.129 1.410 RESID 708 (S): N 123.520 123.520 123.763 -0.243 RESID 708 (S): HA 5.572 5.572 5.097 0.475 RESID 708 (S): CA 58.172 58.172 57.973 0.199 RESID 708 (S): CB 65.215 65.215 63.943 1.272 RESID 708 (S): H 8.974 8.974 9.575 -0.601 RESID 709 (I): N 122.341 122.341 126.381 -4.040 RESID 709 (I): HA 5.199 5.199 4.754 0.445 RESID 709 (I): CA 57.953 57.953 59.981 -2.028 RESID 709 (I): CB 42.742 42.742 41.154 1.588 RESID 709 (I): H 8.967 8.967 9.093 -0.126 RESID 710 (K): N 129.170 129.170 127.479 1.691 RESID 710 (K): HA 4.652 4.652 4.581 0.071 RESID 710 (K): CA 54.455 54.455 55.982 -1.527 RESID 710 (K): CB 33.131 33.131 32.757 0.374 RESID 710 (K): H 8.526 8.526 9.399 -0.873 RESID 711 (Y): N 129.258 129.258 128.651 0.607 RESID 711 (Y): HA 4.423 4.423 4.667 -0.244 RESID 711 (Y): CA 59.607 59.607 57.616 1.991 RESID 711 (Y): CB 40.762 40.762 42.110 -1.348 RESID 711 (Y): H 9.101 9.101 9.434 -0.333 RESID 712 (N): N 128.098 128.098 126.415 1.683 RESID 712 (N): HA 4.038 4.038 4.348 -0.310 RESID 712 (N): CA 54.240 54.240 54.087 0.153 RESID 712 (N): CB 36.737 36.737 37.128 -0.391 RESID 712 (N): H 8.922 8.922 8.722 0.200 RESID 713 (V): N 114.027 114.027 111.039 2.988 RESID 713 (V): HA 3.607 3.607 3.695 -0.088 RESID 713 (V): CA 63.957 63.957 64.388 -0.431 RESID 713 (V): CB 31.371 31.371 31.277 0.094 RESID 713 (V): H 8.642 8.642 9.453 -0.811 RESID 714 (E): N 119.360 119.360 117.058 2.302 RESID 714 (E): HA 4.519 4.519 4.689 -0.170 RESID 714 (E): CA 54.795 54.795 53.908 0.887 RESID 714 (E): CB 33.523 33.523 34.102 -0.579 RESID 714 (E): H 7.630 7.630 7.779 -0.149 RESID 715 (V): N 120.212 120.212 118.888 1.324 RESID 715 (V): HA 4.358 4.358 4.900 -0.542 RESID 715 (V): CA 61.662 61.662 60.842 0.820 RESID 715 (V): CB 31.963 31.963 34.889 -2.926 RESID 715 (V): H 8.328 8.328 8.618 -0.290 RESID 716 (K): N 125.947 125.947 124.643 1.304 RESID 716 (K): HA 4.309 4.309 4.673 -0.364 RESID 716 (K): CA 52.971 52.971 54.839 -1.868 RESID 716 (K): CB 34.121 34.121 34.901 -0.780 RESID 716 (K): H 8.765 8.765 9.072 -0.307 RESID 717 (H): N 118.931 118.931 125.430 -6.499 RESID 717 (H): HA 5.655 5.655 5.651 0.004 RESID 717 (H): CA 54.412 54.412 54.674 -0.262 RESID 717 (H): CB 34.050 34.050 30.592 3.458 RESID 717 (H): H 8.353 8.353 8.795 -0.442 RESID 718 (I): N 125.077 125.077 125.913 -0.836 RESID 718 (I): HA 4.460 4.460 4.290 0.170 RESID 718 (I): CA 59.723 59.723 58.676 1.047 RESID 718 (I): CB 42.756 42.756 40.529 2.227 RESID 718 (I): H 9.803 9.803 8.183 1.620 RESID 719 (K): N 129.076 129.076 125.114 3.962 RESID 719 (K): H 9.011 9.011 8.433 0.578 RESID 720 (I): HA 4.437 4.437 4.348 0.089 RESID 720 (I): CA 60.639 60.639 61.176 -0.537 RESID 720 (I): CB 38.204 38.204 38.641 -0.437 RESID 721 (M): HA 4.645 4.645 4.816 -0.171 RESID 721 (M): CA 55.188 55.188 55.365 -0.178 RESID 721 (M): CB 34.335 34.335 35.994 -1.659 RESID 722 (T): N 112.877 112.877 111.374 1.503 RESID 722 (T): HA 5.052 5.052 5.050 0.002 RESID 722 (T): CA 59.653 59.653 59.873 -0.220 RESID 722 (T): CB 70.455 70.455 70.189 0.266 RESID 722 (T): H 8.551 8.551 8.240 0.311 RESID 723 (A): N 125.685 125.685 124.478 1.207 RESID 723 (A): HA 4.291 4.291 4.327 -0.036 RESID 723 (A): CA 52.937 52.937 53.674 -0.737 RESID 723 (A): CB 20.204 20.204 18.637 1.567 RESID 723 (A): H 7.653 7.653 8.317 -0.664 RESID 724 (E): N 119.015 119.015 121.189 -2.174 RESID 724 (E): HA 3.844 3.844 4.291 -0.447 RESID 724 (E): CA 56.983 56.983 55.050 1.933 RESID 724 (E): CB 27.491 27.491 27.602 -0.111 RESID 724 (E): H 9.128 9.128 8.569 0.559 RESID 725 (G): N 105.451 105.451 106.023 -0.572 RESID 725 (G): CA 45.605 45.605 45.803 -0.199 RESID 725 (G): H 8.327 8.327 7.919 0.408 RESID 726 (L): N 119.657 119.657 117.593 2.064 RESID 726 (L): HA 4.896 4.896 5.348 -0.452 RESID 726 (L): CA 53.042 53.042 52.873 0.169 RESID 726 (L): CB 44.321 44.321 45.837 -1.516 RESID 726 (L): H 7.327 7.327 7.278 0.049 RESID 727 (Y): N 120.023 120.023 118.632 1.391 RESID 727 (Y): HA 5.072 5.072 5.805 -0.733 RESID 727 (Y): CA 57.129 57.129 56.369 0.760 RESID 727 (Y): CB 40.985 40.985 41.616 -0.631 RESID 727 (Y): H 9.042 9.042 9.823 -0.781 RESID 728 (R): N 118.994 118.994 120.315 -1.321 RESID 728 (R): HA 5.158 5.158 4.907 0.251 RESID 728 (R): CA 55.679 55.679 55.514 0.165 RESID 728 (R): CB 33.960 33.960 32.807 1.153 RESID 728 (R): H 8.972 8.972 9.193 -0.221 RESID 729 (I): N 113.700 113.700 119.299 -5.599 RESID 729 (I): HA 4.863 4.863 4.187 0.676 RESID 729 (I): CA 61.842 61.842 62.227 -0.385 RESID 729 (I): CB 39.840 39.840 37.579 2.261 RESID 729 (I): H 9.669 9.669 8.855 0.814 RESID 730 (T): N 113.976 113.976 115.398 -1.422 RESID 730 (T): HA 4.645 4.645 4.472 0.173 RESID 730 (T): CA 59.136 59.136 59.703 -0.567 RESID 730 (T): CB 70.647 70.647 70.490 0.157 RESID 730 (T): H 8.034 8.034 7.591 0.443 RESID 731 (E): N 120.630 120.630 128.432 -7.802 RESID 731 (E): HA 3.945 3.945 4.130 -0.185 RESID 731 (E): CA 58.559 58.559 59.046 -0.487 RESID 731 (E): CB 29.531 29.531 28.223 1.308 RESID 731 (E): H 8.713 8.713 9.096 -0.383 RESID 732 (K): N 114.912 114.912 117.223 -2.311 RESID 732 (K): HA 4.026 4.026 4.284 -0.258 RESID 732 (K): CA 57.421 57.421 56.555 0.866 RESID 732 (K): CB 33.066 33.066 33.273 -0.207 RESID 732 (K): H 7.920 7.920 7.487 0.433 RESID 733 (K): N 118.992 118.992 119.786 -0.794 RESID 733 (K): HA 4.194 4.194 4.613 -0.419 RESID 733 (K): CA 55.184 55.184 54.496 0.688 RESID 733 (K): CB 34.592 34.592 36.616 -2.024 RESID 733 (K): H 6.907 6.907 8.286 -1.379 RESID 734 (A): N 127.126 127.126 121.146 5.980 RESID 734 (A): HA 4.963 4.963 4.785 0.178 RESID 734 (A): CA 50.034 50.034 52.357 -2.323 RESID 734 (A): CB 23.130 23.130 20.252 2.878 RESID 734 (A): H 8.011 8.011 8.368 -0.357 RESID 735 (F): N 116.985 116.985 121.704 -4.719 RESID 735 (F): HA 4.757 4.757 4.845 -0.088 RESID 735 (F): CA 56.854 56.854 57.126 -0.272 RESID 735 (F): CB 43.677 43.677 43.667 0.010 RESID 735 (F): H 9.112 9.112 9.379 -0.267 RESID 736 (R): N 119.495 119.495 120.917 -1.422 RESID 736 (R): HA 4.501 4.501 4.333 0.168 RESID 736 (R): CA 56.994 56.994 58.295 -1.301 RESID 736 (R): CB 30.134 30.134 31.080 -0.946 RESID 736 (R): H 9.105 9.105 9.054 0.051 RESID 737 (G): N 104.035 104.035 102.754 1.281 RESID 737 (G): CA 44.803 44.803 43.447 1.357 RESID 737 (G): H 7.145 7.145 7.241 -0.096 RESID 738 (L): N 120.978 120.978 121.271 -0.293 RESID 738 (L): HA 3.375 3.375 3.676 -0.301 RESID 738 (L): CA 57.113 57.113 58.462 -1.349 RESID 738 (L): CB 42.102 42.102 41.181 0.921 RESID 738 (L): H 7.856 7.856 8.254 -0.398 RESID 739 (T): N 112.335 112.335 112.752 -0.417 RESID 739 (T): HA 3.575 3.575 3.964 -0.389 RESID 739 (T): CA 66.466 66.466 66.502 -0.036 RESID 739 (T): CB 67.415 67.415 68.127 -0.712 RESID 739 (T): H 8.128 8.128 8.447 -0.319 RESID 740 (E): N 121.095 121.095 119.512 1.583 RESID 740 (E): HA 3.825 3.825 4.256 -0.431 RESID 740 (E): CA 60.108 60.108 58.518 1.590 RESID 740 (E): CB 29.568 29.568 29.196 0.372 RESID 740 (E): H 8.132 8.132 7.877 0.255 RESID 741 (L): N 121.776 121.776 120.022 1.754 RESID 741 (L): HA 2.008 2.008 2.772 -0.764 RESID 741 (L): CA 58.593 58.593 56.124 2.469 RESID 741 (L): CB 41.953 41.953 41.885 0.068 RESID 741 (L): H 6.767 6.767 7.402 -0.635 RESID 742 (V): N 119.301 119.301 119.627 -0.326 RESID 742 (V): HA 2.721 2.721 3.070 -0.349 RESID 742 (V): CA 66.924 66.924 66.837 0.087 RESID 742 (V): CB 31.237 31.237 30.412 0.825 RESID 742 (V): H 7.691 7.691 8.621 -0.930 RESID 743 (E): N 116.248 116.248 117.563 -1.315 RESID 743 (E): HA 4.054 4.054 4.005 0.049 RESID 743 (E): CA 59.061 59.061 58.669 0.392 RESID 743 (E): CB 29.409 29.409 29.470 -0.060 RESID 743 (E): H 8.176 8.176 7.812 0.364 RESID 744 (F): N 119.391 119.391 119.414 -0.023 RESID 744 (F): HA 3.894 3.894 4.437 -0.543 RESID 744 (F): CA 62.586 62.586 59.808 2.778 RESID 744 (F): CB 39.875 39.875 39.632 0.243 RESID 744 (F): H 7.567 7.567 7.324 0.243 RESID 745 (Y): N 117.678 117.678 118.676 -0.998 RESID 745 (Y): HA 4.979 4.979 4.250 0.729 RESID 745 (Y): CA 60.938 60.938 57.962 2.977 RESID 745 (Y): CB 36.848 36.848 36.756 0.092 RESID 745 (Y): H 7.527 7.527 8.096 -0.569 RESID 746 (Q): N 118.450 118.450 118.518 -0.068 RESID 746 (Q): HA 4.331 4.331 4.034 0.297 RESID 746 (Q): CA 58.212 58.212 58.897 -0.685 RESID 746 (Q): CB 30.218 30.218 28.372 1.846 RESID 746 (Q): H 7.884 7.884 7.750 0.134 RESID 747 (Q): N 114.603 114.603 114.533 0.070 RESID 747 (Q): HA 4.261 4.261 4.216 0.045 RESID 747 (Q): CA 55.356 55.356 55.449 -0.093 RESID 747 (Q): CB 30.837 30.837 30.224 0.614 RESID 747 (Q): H 6.870 6.870 7.366 -0.496 RESID 748 (N): N 119.068 119.068 119.530 -0.462 RESID 748 (N): HA 4.452 4.452 4.460 -0.008 RESID 748 (N): CA 52.094 52.094 52.029 0.065 RESID 748 (N): CB 41.310 41.310 38.421 2.889 RESID 748 (N): H 7.448 7.448 7.499 -0.051 RESID 749 (S): N 111.498 111.498 120.300 -8.802 RESID 749 (S): HA 3.732 3.732 4.052 -0.320 RESID 749 (S): CA 58.103 58.103 59.153 -1.050 RESID 749 (S): CB 62.795 62.795 63.367 -0.573 RESID 749 (S): H 8.194 8.194 8.618 -0.424 RESID 750 (L): N 126.044 126.044 127.534 -1.490 RESID 750 (L): HA 4.173 4.173 3.592 0.581 RESID 750 (L): CA 57.145 57.145 58.413 -1.268 RESID 750 (L): CB 42.533 42.533 41.041 1.492 RESID 750 (L): H 8.367 8.367 9.242 -0.875 RESID 751 (K): N 121.037 121.037 117.360 3.677 RESID 751 (K): HA 4.225 4.225 4.076 0.149 RESID 751 (K): CA 57.833 57.833 58.539 -0.706 RESID 751 (K): CB 32.158 32.158 31.303 0.855 RESID 751 (K): H 8.329 8.329 8.156 0.173 RESID 752 (D): N 116.351 116.351 119.787 -3.436 RESID 752 (D): HA 4.387 4.387 4.424 -0.037 RESID 752 (D): CA 55.980 55.980 56.844 -0.864 RESID 752 (D): CB 41.000 41.000 41.355 -0.354 RESID 752 (D): H 7.246 7.246 7.703 -0.457 RESID 753 (C): N 115.599 115.599 116.247 -0.648 RESID 753 (C): HA 4.258 4.258 4.690 -0.432 RESID 753 (C): CA 59.020 59.020 61.274 -2.254 RESID 753 (C): CB 29.603 29.603 30.683 -1.079 RESID 753 (C): H 7.923 7.923 8.495 -0.572 RESID 754 (F): N 118.650 118.650 119.057 -0.407 RESID 754 (F): HA 4.703 4.703 4.443 0.260 RESID 754 (F): CA 56.359 56.359 58.812 -2.453 RESID 754 (F): CB 40.918 40.918 39.753 1.165 RESID 754 (F): H 8.064 8.064 8.930 -0.866 RESID 755 (K): N 122.591 122.591 123.442 -0.851 RESID 755 (K): HA 4.128 4.128 4.221 -0.093 RESID 755 (K): CA 58.951 58.951 58.501 0.450 RESID 755 (K): CB 32.380 32.380 31.711 0.669 RESID 755 (K): H 8.362 8.362 8.566 -0.204 RESID 756 (S): N 112.333 112.333 114.724 -2.391 RESID 756 (S): HA 4.287 4.287 4.229 0.058 RESID 756 (S): CA 58.835 58.835 59.176 -0.341 RESID 756 (S): CB 63.096 63.096 63.168 -0.072 RESID 756 (S): H 8.399 8.399 8.008 0.391 RESID 757 (L): N 125.918 125.918 125.034 0.884 RESID 757 (L): HA 3.909 3.909 3.663 0.246 RESID 757 (L): CA 52.643 52.643 55.293 -2.650 RESID 757 (L): CB 41.585 41.585 41.630 -0.045 RESID 757 (L): H 7.866 7.866 7.842 0.024 RESID 758 (D): N 119.829 119.829 126.948 -7.119 RESID 758 (D): HA 4.488 4.488 4.866 -0.378 RESID 758 (D): CA 51.833 51.833 53.197 -1.364 RESID 758 (D): CB 38.692 38.692 40.427 -1.735 RESID 758 (D): H 6.624 6.624 8.198 -1.574 RESID 759 (T): N 115.684 115.684 116.391 -0.707 RESID 759 (T): HA 4.620 4.620 4.414 0.206 RESID 759 (T): CA 59.935 59.935 61.135 -1.200 RESID 759 (T): CB 68.841 68.841 69.894 -1.053 RESID 759 (T): H 7.530 7.530 7.605 -0.075 RESID 760 (T): N 113.912 113.912 112.928 0.984 RESID 760 (T): HA 4.521 4.521 4.503 0.018 RESID 760 (T): CA 60.598 60.598 59.901 0.697 RESID 760 (T): CB 70.926 70.926 71.589 -0.663 RESID 760 (T): H 7.484 7.484 8.086 -0.602 RESID 761 (L): N 117.851 117.851 122.995 -5.144 RESID 761 (L): HA 3.487 3.487 3.784 -0.297 RESID 761 (L): CA 53.645 53.645 54.837 -1.192 RESID 761 (L): CB 36.221 36.221 38.902 -2.681 RESID 761 (L): H 8.215 8.215 7.945 0.270 RESID 762 (Q): N 125.685 125.685 122.366 3.319 RESID 762 (Q): HA 3.885 3.885 3.760 0.125 RESID 762 (Q): CA 59.688 59.688 57.579 2.109 RESID 762 (Q): CB 30.738 30.738 28.610 2.128 RESID 762 (Q): H 7.062 7.062 8.009 -0.947 RESID 763 (F): N 115.488 115.488 111.068 4.420 RESID 763 (F): HA 5.507 5.507 5.129 0.378 RESID 763 (F): CA 53.076 53.076 54.505 -1.429 RESID 763 (F): CB 40.964 40.964 39.301 1.663 RESID 763 (F): H 7.908 7.908 7.312 0.596 RESID 764 (P): HA 3.585 3.585 4.217 -0.632 RESID 764 (P): CA 62.683 62.683 62.047 0.635 RESID 764 (P): CB 32.426 32.426 31.884 0.542 RESID 765 (F): N 120.710 120.710 123.000 -2.290 RESID 765 (F): HA 4.102 4.102 4.160 -0.058 RESID 765 (F): CA 60.580 60.580 60.198 0.382 RESID 765 (F): CB 38.308 38.308 38.035 0.273 RESID 765 (F): H 8.268 8.268 9.419 -1.151 RESID 766 (K): N 119.510 119.510 117.901 1.609 RESID 766 (K): HA 3.914 3.914 3.375 0.539 RESID 766 (K): CA 56.842 56.842 56.996 -0.154 RESID 766 (K): CB 32.776 32.776 31.857 0.919 RESID 766 (K): H 6.766 6.766 7.515 -0.749 N HA C CA CB H RESID 663 (M): ----- -0.107 ----- -0.370 -0.828 ----- RESID 664 (Q): -1.239 -0.287 ----- 0.913 0.661 0.001 RESID 665 (D): 0.134 0.053 ----- -0.580 1.398 0.106 RESID 666 (L): -0.218 0.181 ----- -1.252 -0.023 0.268 RESID 667 (S): -1.118 -0.055 ----- ----- 0.392 0.036 RESID 668 (V): -0.819 0.079 ----- -1.292 -0.514 -0.551 RESID 669 (H): 0.847 -0.053 ----- 0.953 1.079 -0.595 RESID 670 (L): -2.285 -0.088 ----- -0.845 -0.688 0.439 RESID 671 (W): -4.635 -0.023 ----- -2.160 4.689 -0.357 RESID 672 (Y): -0.246 0.354 ----- 0.308 0.456 -0.819 RESID 673 (A): 0.390 -0.039 ----- -0.322 2.632 0.084 RESID 674 (G): -5.284 ----- ----- -2.013 ----- -2.277 RESID 675 (P): ----- 0.650 ----- -1.301 -1.568 ----- RESID 676 (M): 5.384 -0.123 ----- 1.335 2.268 0.364 RESID 677 (E): 3.144 -0.282 ----- 1.844 -1.655 0.407 RESID 678 (R): 1.689 -0.312 ----- 0.489 0.379 0.262 RESID 679 (A): -2.108 -0.088 ----- 0.113 0.357 0.259 RESID 680 (G): -0.225 ----- ----- 0.614 ----- -0.972 RESID 681 (A): -0.981 0.125 ----- -0.603 0.500 -1.213 RESID 682 (E): -1.414 -0.260 ----- 0.860 -1.180 -0.613 RESID 683 (S): -4.236 -0.038 ----- ----- 0.287 0.108 RESID 684 (I): -3.538 0.167 ----- -1.232 0.731 0.053 RESID 685 (L): -3.284 0.201 ----- -2.749 2.178 -0.568 RESID 686 (A): 0.475 -0.325 ----- 1.623 0.391 -1.090 RESID 687 (N): -2.791 0.381 ----- -2.976 -0.532 0.175 RESID 688 (R): -1.369 0.129 ----- -4.439 -2.609 -0.677 RESID 689 (S): 0.300 -0.244 ----- 1.334 -0.543 0.326 RESID 690 (D): -0.153 0.025 ----- -0.398 0.608 0.153 RESID 691 (G): -5.512 ----- ----- 0.388 ----- 1.145 RESID 692 (T): -0.239 1.047 ----- -2.186 -1.624 0.088 RESID 693 (F): 2.376 0.104 ----- -0.211 2.028 -0.183 RESID 694 (L): 2.403 -0.241 ----- -1.734 2.113 -0.047 RESID 695 (V): 2.326 0.120 ----- 0.466 -1.459 -0.160 RESID 696 (R): 0.045 0.634 ----- -3.050 0.975 1.704 RESID 697 (Q): 4.868 ----- ----- ----- ----- -0.875 RESID 700 (K): ----- 0.413 ----- ----- ----- ----- RESID 705 (F): ----- 0.663 ----- -1.206 0.717 ----- RESID 706 (A): -1.016 -0.136 ----- -0.792 0.244 0.586 RESID 707 (I): -2.135 0.182 ----- -0.072 1.317 1.410 RESID 708 (S): -0.243 0.475 ----- 0.199 1.272 -0.601 RESID 709 (I): -4.040 0.445 ----- -2.028 1.588 -0.126 RESID 710 (K): 1.691 0.071 ----- -1.527 0.374 -0.873 RESID 711 (Y): 0.607 -0.244 ----- 1.991 -1.348 -0.333 RESID 712 (N): 1.683 -0.310 ----- 0.153 -0.391 0.200 RESID 713 (V): 2.988 -0.088 ----- -0.431 0.094 -0.811 RESID 714 (E): 2.302 -0.170 ----- 0.887 -0.579 -0.149 RESID 715 (V): 1.324 -0.542 ----- 0.820 -2.926 -0.290 RESID 716 (K): 1.304 -0.364 ----- -1.868 -0.780 -0.307 RESID 717 (H): -6.499 0.004 ----- -0.262 3.458 -0.442 RESID 718 (I): -0.836 0.170 ----- 1.047 2.227 1.620 RESID 719 (K): 3.962 ----- ----- ----- ----- 0.578 RESID 720 (I): ----- 0.089 ----- -0.537 -0.437 ----- RESID 721 (M): ----- -0.171 ----- -0.178 -1.659 ----- RESID 722 (T): 1.503 0.002 ----- -0.220 0.266 0.311 RESID 723 (A): 1.207 -0.036 ----- -0.737 1.567 -0.664 RESID 724 (E): -2.174 -0.447 ----- 1.933 -0.111 0.559 RESID 725 (G): -0.572 ----- ----- -0.199 ----- 0.408 RESID 726 (L): 2.064 -0.452 ----- 0.169 -1.516 0.049 RESID 727 (Y): 1.391 -0.733 ----- 0.760 -0.631 -0.781 RESID 728 (R): -1.321 0.251 ----- 0.165 1.153 -0.221 RESID 729 (I): -5.599 0.676 ----- -0.385 2.261 0.814 RESID 730 (T): -1.422 0.173 ----- -0.567 0.157 0.443 RESID 731 (E): -7.802 -0.185 ----- -0.487 1.308 -0.383 RESID 732 (K): -2.311 -0.258 ----- 0.866 -0.207 0.433 RESID 733 (K): -0.794 -0.419 ----- 0.688 -2.024 -1.379 RESID 734 (A): 5.980 0.178 ----- -2.323 2.878 -0.357 RESID 735 (F): -4.719 -0.088 ----- -0.272 0.010 -0.267 RESID 736 (R): -1.422 0.168 ----- -1.301 -0.946 0.051 RESID 737 (G): 1.281 ----- ----- 1.357 ----- -0.096 RESID 738 (L): -0.293 -0.301 ----- -1.349 0.921 -0.398 RESID 739 (T): -0.417 -0.389 ----- -0.036 -0.712 -0.319 RESID 740 (E): 1.583 -0.431 ----- 1.590 0.372 0.255 RESID 741 (L): 1.754 -0.764 ----- 2.469 0.068 -0.635 RESID 742 (V): -0.326 -0.349 ----- 0.087 0.825 -0.930 RESID 743 (E): -1.315 0.049 ----- 0.392 -0.060 0.364 RESID 744 (F): -0.023 -0.543 ----- 2.778 0.243 0.243 RESID 745 (Y): -0.998 0.729 ----- 2.977 0.092 -0.569 RESID 746 (Q): -0.068 0.297 ----- -0.685 1.846 0.134 RESID 747 (Q): 0.070 0.045 ----- -0.093 0.614 -0.496 RESID 748 (N): -0.462 -0.008 ----- 0.065 2.889 -0.051 RESID 749 (S): -8.802 -0.320 ----- -1.050 -0.573 -0.424 RESID 750 (L): -1.490 0.581 ----- -1.268 1.492 -0.875 RESID 751 (K): 3.677 0.149 ----- -0.706 0.855 0.173 RESID 752 (D): -3.436 -0.037 ----- -0.864 -0.354 -0.457 RESID 753 (C): -0.648 -0.432 ----- -2.254 -1.079 -0.572 RESID 754 (F): -0.407 0.260 ----- -2.453 1.165 -0.866 RESID 755 (K): -0.851 -0.093 ----- 0.450 0.669 -0.204 RESID 756 (S): -2.391 0.058 ----- -0.341 -0.072 0.391 RESID 757 (L): 0.884 0.246 ----- -2.650 -0.045 0.024 RESID 758 (D): -7.119 -0.378 ----- -1.364 -1.735 -1.574 RESID 759 (T): -0.707 0.206 ----- -1.200 -1.053 -0.075 RESID 760 (T): 0.984 0.018 ----- 0.697 -0.663 -0.602 RESID 761 (L): -5.144 -0.297 ----- -1.192 -2.681 0.270 RESID 762 (Q): 3.319 0.125 ----- 2.109 2.128 -0.947 RESID 763 (F): 4.420 0.378 ----- -1.429 1.663 0.596 RESID 764 (P): ----- -0.632 ----- 0.635 0.542 ----- RESID 765 (F): -2.290 -0.058 ----- 0.382 0.273 -1.151 RESID 766 (K): 1.609 0.539 ----- -0.154 0.919 -0.749 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 91 Average Difference: 0.547 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 100 Average Difference: -0.018 +/- 0.350 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: 1.396 ppm Count: 94 Average Difference: 0.306 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 91 Average Difference: -0.301 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 91 Average Difference: 0.166 +/- 0.653 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.593 0.033 RESID 662 (H): CA 56.778 56.778 57.723 -0.945 RESID 662 (H): CB 31.154 31.154 30.411 0.743 RESID 663 (M): HA 4.393 4.393 4.510 -0.117 RESID 663 (M): CA 55.716 55.716 56.128 -0.412 RESID 663 (M): CB 32.531 32.531 32.862 -0.332 RESID 664 (Q): N 121.461 121.461 122.208 -0.747 RESID 664 (Q): HA 4.194 4.194 4.506 -0.312 RESID 664 (Q): CA 56.303 56.303 54.809 1.494 RESID 664 (Q): CB 29.487 29.487 28.077 1.410 RESID 664 (Q): H 8.347 8.347 8.605 -0.258 RESID 665 (D): N 121.497 121.497 123.505 -2.008 RESID 665 (D): HA 4.498 4.498 4.452 0.046 RESID 665 (D): CA 54.025 54.025 54.870 -0.845 RESID 665 (D): CB 40.688 40.688 39.171 1.517 RESID 665 (D): H 8.265 8.265 8.132 0.133 RESID 666 (L): N 123.706 123.706 121.977 1.729 RESID 666 (L): HA 3.897 3.897 3.614 0.283 RESID 666 (L): CA 55.680 55.680 56.655 -0.975 RESID 666 (L): CB 40.822 40.822 40.627 0.195 RESID 666 (L): H 8.092 8.092 8.582 -0.490 RESID 667 (S): N 111.906 111.906 114.412 -2.506 RESID 667 (S): HA 4.138 4.138 4.283 -0.145 RESID 667 (S): CB 63.099 63.099 62.616 0.483 RESID 667 (S): H 7.959 7.959 8.224 -0.265 RESID 668 (V): N 114.510 114.510 114.698 -0.188 RESID 668 (V): HA 3.809 3.809 3.785 0.024 RESID 668 (V): CA 62.152 62.152 63.373 -1.221 RESID 668 (V): CB 31.112 31.112 31.578 -0.466 RESID 668 (V): H 6.671 6.671 7.164 -0.493 RESID 669 (H): N 120.261 120.261 119.560 0.701 RESID 669 (H): HA 4.240 4.240 4.316 -0.076 RESID 669 (H): CA 55.665 55.665 54.898 0.767 RESID 669 (H): CB 29.748 29.748 28.613 1.135 RESID 669 (H): H 7.210 7.210 7.721 -0.511 RESID 670 (L): N 123.545 123.545 126.109 -2.564 RESID 670 (L): HA 3.874 3.874 3.968 -0.094 RESID 670 (L): CA 56.523 56.523 57.439 -0.916 RESID 670 (L): CB 41.324 41.324 42.031 -0.707 RESID 670 (L): H 9.109 9.109 8.713 0.396 RESID 671 (W): N 107.363 107.363 111.971 -4.608 RESID 671 (W): HA 4.707 4.707 4.644 0.063 RESID 671 (W): CA 53.017 53.017 55.096 -2.079 RESID 671 (W): CB 32.982 32.982 27.950 5.032 RESID 671 (W): H 6.363 6.363 6.853 -0.490 RESID 672 (Y): N 122.656 122.656 122.469 0.187 RESID 672 (Y): HA 5.119 5.119 4.805 0.314 RESID 672 (Y): CA 59.397 59.397 58.969 0.428 RESID 672 (Y): CB 38.439 38.439 37.879 0.560 RESID 672 (Y): H 7.470 7.470 8.179 -0.709 RESID 673 (A): N 129.734 129.734 129.342 0.392 RESID 673 (A): HA 4.564 4.564 4.573 -0.009 RESID 673 (A): CA 51.387 51.387 51.739 -0.352 RESID 673 (A): CB 22.093 22.093 19.515 2.578 RESID 673 (A): H 9.121 9.121 9.046 0.075 RESID 674 (G): N 103.472 103.472 108.971 -5.499 RESID 674 (G): CA 44.938 44.938 47.537 -2.599 RESID 674 (G): H 5.211 5.211 7.744 -2.533 RESID 675 (P): HA 5.039 5.039 4.332 0.707 RESID 675 (P): CA 62.400 62.400 63.693 -1.293 RESID 675 (P): CB 30.129 30.129 31.749 -1.620 RESID 676 (M): N 126.281 126.281 120.039 6.242 RESID 676 (M): HA 4.179 4.179 4.288 -0.109 RESID 676 (M): CA 56.351 56.351 56.793 -0.442 RESID 676 (M): CB 35.743 35.743 34.196 1.547 RESID 676 (M): H 8.089 8.089 8.523 -0.434 RESID 677 (E): N 126.079 126.079 121.289 4.790 RESID 677 (E): HA 4.341 4.341 4.624 -0.283 RESID 677 (E): CA 55.731 55.731 55.237 0.494 RESID 677 (E): CB 30.559 30.559 31.960 -1.401 RESID 677 (E): H 8.747 8.747 8.636 0.111 RESID 678 (R): N 124.055 124.055 120.792 3.263 RESID 678 (R): HA 3.251 3.251 3.881 -0.630 RESID 678 (R): CA 60.814 60.814 59.615 1.199 RESID 678 (R): CB 29.983 29.983 29.315 0.668 RESID 678 (R): H 9.104 9.104 8.727 0.377 RESID 679 (A): N 118.664 118.664 119.261 -0.597 RESID 679 (A): HA 4.006 4.006 4.062 -0.056 RESID 679 (A): CA 55.179 55.179 55.086 0.093 RESID 679 (A): CB 18.103 18.103 18.114 -0.011 RESID 679 (A): H 8.714 8.714 8.059 0.655 RESID 680 (G): N 106.394 106.394 106.947 -0.553 RESID 680 (G): CA 46.816 46.816 46.624 0.192 RESID 680 (G): H 7.243 7.243 8.371 -1.128 RESID 681 (A): N 124.684 124.684 126.113 -1.429 RESID 681 (A): HA 3.963 3.963 3.897 0.066 RESID 681 (A): CA 54.544 54.544 54.857 -0.313 RESID 681 (A): CB 18.889 18.889 18.416 0.472 RESID 681 (A): H 7.596 7.596 8.674 -1.078 RESID 682 (E): N 115.855 115.855 118.432 -2.577 RESID 682 (E): HA 3.727 3.727 4.009 -0.282 RESID 682 (E): CA 60.292 60.292 59.330 0.962 RESID 682 (E): CB 28.244 28.244 29.433 -1.189 RESID 682 (E): H 8.235 8.235 8.727 -0.492 RESID 683 (S): N 112.970 112.970 116.730 -3.760 RESID 683 (S): HA 4.185 4.185 4.161 0.024 RESID 683 (S): CB 62.858 62.858 62.694 0.164 RESID 683 (S): H 7.761 7.761 8.607 -0.846 RESID 684 (I): N 119.799 119.799 122.950 -3.151 RESID 684 (I): HA 3.937 3.937 3.911 0.026 RESID 684 (I): CA 63.728 63.728 64.774 -1.046 RESID 684 (I): CB 38.472 38.472 38.115 0.357 RESID 684 (I): H 7.537 7.537 7.505 0.032 RESID 685 (L): N 117.098 117.098 121.013 -3.915 RESID 685 (L): HA 4.145 4.145 3.947 0.198 RESID 685 (L): CA 55.314 55.314 58.359 -3.045 RESID 685 (L): CB 43.547 43.547 41.182 2.365 RESID 685 (L): H 7.456 7.456 8.316 -0.860 RESID 686 (A): N 121.254 121.254 121.500 -0.246 RESID 686 (A): HA 3.717 3.717 3.923 -0.206 RESID 686 (A): CA 56.446 56.446 55.817 0.629 RESID 686 (A): CB 18.792 18.792 18.056 0.736 RESID 686 (A): H 7.567 7.567 9.173 -1.606 RESID 687 (N): N 112.860 112.860 117.602 -4.742 RESID 687 (N): HA 4.972 4.972 4.539 0.433 RESID 687 (N): CA 52.045 52.045 54.977 -2.932 RESID 687 (N): CB 38.406 38.406 39.084 -0.678 RESID 687 (N): H 8.476 8.476 7.827 0.649 RESID 688 (R): N 117.676 117.676 119.157 -1.481 RESID 688 (R): HA 4.595 4.595 4.415 0.180 RESID 688 (R): CA 52.016 52.016 56.350 -4.334 RESID 688 (R): CB 29.096 29.096 31.364 -2.268 RESID 688 (R): H 7.283 7.283 8.196 -0.913 RESID 689 (S): N 114.481 114.481 113.891 0.590 RESID 689 (S): HA 4.345 4.345 4.568 -0.223 RESID 689 (S): CA 58.465 58.465 58.170 0.295 RESID 689 (S): CB 64.373 64.373 64.378 -0.005 RESID 689 (S): H 8.444 8.444 8.533 -0.089 RESID 690 (D): N 125.581 125.581 119.816 5.765 RESID 690 (D): HA 4.453 4.453 4.427 0.026 RESID 690 (D): CA 56.303 56.303 55.513 0.790 RESID 690 (D): CB 40.748 40.748 40.089 0.659 RESID 690 (D): H 8.959 8.959 8.531 0.428 RESID 691 (G): N 108.240 108.240 112.909 -4.669 RESID 691 (G): CA 45.159 45.159 44.877 0.282 RESID 691 (G): H 9.595 9.595 9.176 0.419 RESID 692 (T): N 120.797 120.797 121.391 -0.594 RESID 692 (T): HA 5.816 5.816 4.917 0.899 RESID 692 (T): CA 63.419 63.419 65.100 -1.681 RESID 692 (T): CB 67.888 67.888 68.735 -0.847 RESID 692 (T): H 8.243 8.243 7.772 0.471 RESID 693 (F): N 124.100 124.100 122.662 1.438 RESID 693 (F): HA 6.022 6.022 5.880 0.142 RESID 693 (F): CA 55.149 55.149 55.442 -0.293 RESID 693 (F): CB 45.023 45.023 43.162 1.861 RESID 693 (F): H 8.981 8.981 9.278 -0.297 RESID 694 (L): N 115.868 115.868 114.230 1.638 RESID 694 (L): HA 5.092 5.092 5.463 -0.371 RESID 694 (L): CA 53.134 53.134 54.646 -1.512 RESID 694 (L): CB 47.132 47.132 45.081 2.051 RESID 694 (L): H 9.078 9.078 9.303 -0.225 RESID 695 (V): N 120.878 120.878 117.232 3.646 RESID 695 (V): HA 5.267 5.267 5.148 0.119 RESID 695 (V): CA 61.052 61.052 60.990 0.061 RESID 695 (V): CB 34.126 34.126 36.294 -2.168 RESID 695 (V): H 9.186 9.186 9.108 0.078 RESID 696 (R): N 122.571 122.571 122.963 -0.392 RESID 696 (R): HA 5.309 5.309 5.045 0.264 RESID 696 (R): CA 51.608 51.608 54.381 -2.773 RESID 696 (R): CB 33.983 33.983 33.832 0.151 RESID 696 (R): H 9.578 9.578 8.092 1.486 RESID 697 (Q): N 124.563 124.563 120.687 3.876 RESID 697 (Q): H 7.978 7.978 8.947 -0.969 RESID 700 (K): HA 4.565 4.565 4.151 0.414 RESID 705 (F): HA 5.578 5.578 5.434 0.144 RESID 705 (F): CA 56.172 56.172 56.221 -0.049 RESID 705 (F): CB 44.939 44.939 42.949 1.990 RESID 706 (A): N 120.633 120.633 124.082 -3.449 RESID 706 (A): HA 5.298 5.298 5.395 -0.097 RESID 706 (A): CA 51.199 51.199 51.346 -0.147 RESID 706 (A): CB 22.244 22.244 22.819 -0.575 RESID 706 (A): H 9.443 9.443 8.545 0.898 RESID 707 (I): N 120.657 120.657 121.470 -0.813 RESID 707 (I): HA 5.046 5.046 4.902 0.144 RESID 707 (I): CA 60.110 60.110 60.173 -0.063 RESID 707 (I): CB 41.247 41.247 40.551 0.696 RESID 707 (I): H 9.539 9.539 9.155 0.384 RESID 708 (S): N 123.520 123.520 121.538 1.982 RESID 708 (S): HA 5.572 5.572 5.340 0.232 RESID 708 (S): CA 58.172 58.172 56.139 2.033 RESID 708 (S): CB 65.215 65.215 64.539 0.676 RESID 708 (S): H 8.974 8.974 9.396 -0.422 RESID 709 (I): N 122.341 122.341 126.425 -4.084 RESID 709 (I): HA 5.199 5.199 4.973 0.226 RESID 709 (I): CA 57.953 57.953 59.765 -1.812 RESID 709 (I): CB 42.742 42.742 42.414 0.328 RESID 709 (I): H 8.967 8.967 8.931 0.036 RESID 710 (K): N 129.170 129.170 125.967 3.203 RESID 710 (K): HA 4.652 4.652 4.818 -0.166 RESID 710 (K): CA 54.455 54.455 55.558 -1.103 RESID 710 (K): CB 33.131 33.131 32.746 0.385 RESID 710 (K): H 8.526 8.526 9.422 -0.896 RESID 711 (Y): N 129.258 129.258 128.709 0.549 RESID 711 (Y): HA 4.423 4.423 4.645 -0.222 RESID 711 (Y): CA 59.607 59.607 57.734 1.873 RESID 711 (Y): CB 40.762 40.762 41.894 -1.132 RESID 711 (Y): H 9.101 9.101 9.560 -0.459 RESID 712 (N): N 128.098 128.098 125.789 2.309 RESID 712 (N): HA 4.038 4.038 4.270 -0.232 RESID 712 (N): CA 54.240 54.240 54.231 0.009 RESID 712 (N): CB 36.737 36.737 37.454 -0.717 RESID 712 (N): H 8.922 8.922 8.518 0.404 RESID 713 (V): N 114.027 114.027 109.057 4.970 RESID 713 (V): HA 3.607 3.607 3.679 -0.072 RESID 713 (V): CA 63.957 63.957 63.926 0.031 RESID 713 (V): CB 31.371 31.371 30.688 0.683 RESID 713 (V): H 8.642 8.642 8.191 0.451 RESID 714 (E): N 119.360 119.360 117.496 1.864 RESID 714 (E): HA 4.519 4.519 4.724 -0.205 RESID 714 (E): CA 54.795 54.795 54.178 0.617 RESID 714 (E): CB 33.523 33.523 34.761 -1.238 RESID 714 (E): H 7.630 7.630 7.622 0.008 RESID 715 (V): N 120.212 120.212 120.754 -0.542 RESID 715 (V): HA 4.358 4.358 4.968 -0.610 RESID 715 (V): CA 61.662 61.662 61.300 0.362 RESID 715 (V): CB 31.963 31.963 33.569 -1.606 RESID 715 (V): H 8.328 8.328 8.462 -0.134 RESID 716 (K): N 125.947 125.947 127.060 -1.113 RESID 716 (K): HA 4.309 4.309 4.717 -0.408 RESID 716 (K): CA 52.971 52.971 54.834 -1.863 RESID 716 (K): CB 34.121 34.121 34.085 0.036 RESID 716 (K): H 8.765 8.765 9.196 -0.431 RESID 717 (H): N 118.931 118.931 126.330 -7.399 RESID 717 (H): HA 5.655 5.655 5.307 0.348 RESID 717 (H): CA 54.412 54.412 55.220 -0.808 RESID 717 (H): CB 34.050 34.050 30.320 3.730 RESID 717 (H): H 8.353 8.353 8.950 -0.597 RESID 718 (I): N 125.077 125.077 126.710 -1.633 RESID 718 (I): HA 4.460 4.460 4.339 0.121 RESID 718 (I): CA 59.723 59.723 58.358 1.365 RESID 718 (I): CB 42.756 42.756 40.389 2.367 RESID 718 (I): H 9.803 9.803 9.368 0.435 RESID 719 (K): N 129.076 129.076 126.824 2.252 RESID 719 (K): H 9.011 9.011 8.548 0.463 RESID 720 (I): HA 4.437 4.437 4.627 -0.190 RESID 720 (I): CA 60.639 60.639 60.733 -0.094 RESID 720 (I): CB 38.204 38.204 39.310 -1.106 RESID 721 (M): HA 4.645 4.645 4.707 -0.062 RESID 721 (M): CA 55.188 55.188 55.648 -0.460 RESID 721 (M): CB 34.335 34.335 35.322 -0.987 RESID 722 (T): N 112.877 112.877 114.565 -1.688 RESID 722 (T): HA 5.052 5.052 4.887 0.165 RESID 722 (T): CA 59.653 59.653 61.304 -1.651 RESID 722 (T): CB 70.455 70.455 70.242 0.213 RESID 722 (T): H 8.551 8.551 8.039 0.512 RESID 723 (A): N 125.685 125.685 128.185 -2.500 RESID 723 (A): HA 4.291 4.291 4.386 -0.095 RESID 723 (A): CA 52.937 52.937 53.428 -0.492 RESID 723 (A): CB 20.204 20.204 19.399 0.805 RESID 723 (A): H 7.653 7.653 8.204 -0.551 RESID 724 (E): N 119.015 119.015 122.950 -3.935 RESID 724 (E): HA 3.844 3.844 4.219 -0.375 RESID 724 (E): CA 56.983 56.983 55.550 1.433 RESID 724 (E): CB 27.491 27.491 27.114 0.377 RESID 724 (E): H 9.128 9.128 8.473 0.655 RESID 725 (G): N 105.451 105.451 106.521 -1.070 RESID 725 (G): CA 45.605 45.605 46.047 -0.442 RESID 725 (G): H 8.327 8.327 8.876 -0.549 RESID 726 (L): N 119.657 119.657 118.367 1.290 RESID 726 (L): HA 4.896 4.896 5.329 -0.433 RESID 726 (L): CA 53.042 53.042 52.743 0.299 RESID 726 (L): CB 44.321 44.321 46.554 -2.233 RESID 726 (L): H 7.327 7.327 7.414 -0.087 RESID 727 (Y): N 120.023 120.023 118.730 1.293 RESID 727 (Y): HA 5.072 5.072 5.571 -0.499 RESID 727 (Y): CA 57.129 57.129 56.577 0.552 RESID 727 (Y): CB 40.985 40.985 41.431 -0.446 RESID 727 (Y): H 9.042 9.042 9.798 -0.756 RESID 728 (R): N 118.994 118.994 120.665 -1.671 RESID 728 (R): HA 5.158 5.158 4.993 0.165 RESID 728 (R): CA 55.679 55.679 54.842 0.838 RESID 728 (R): CB 33.960 33.960 33.829 0.131 RESID 728 (R): H 8.972 8.972 9.204 -0.232 RESID 729 (I): N 113.700 113.700 117.856 -4.156 RESID 729 (I): HA 4.863 4.863 4.319 0.544 RESID 729 (I): CA 61.842 61.842 60.954 0.888 RESID 729 (I): CB 39.840 39.840 37.574 2.267 RESID 729 (I): H 9.669 9.669 8.702 0.967 RESID 730 (T): N 113.976 113.976 112.235 1.741 RESID 730 (T): HA 4.645 4.645 4.472 0.173 RESID 730 (T): CA 59.136 59.136 60.135 -0.999 RESID 730 (T): CB 70.647 70.647 71.911 -1.264 RESID 730 (T): H 8.034 8.034 7.105 0.929 RESID 731 (E): N 120.630 120.630 126.244 -5.614 RESID 731 (E): HA 3.945 3.945 4.086 -0.141 RESID 731 (E): CA 58.559 58.559 58.914 -0.355 RESID 731 (E): CB 29.531 29.531 29.327 0.204 RESID 731 (E): H 8.713 8.713 8.919 -0.206 RESID 732 (K): N 114.912 114.912 116.388 -1.476 RESID 732 (K): HA 4.026 4.026 4.440 -0.414 RESID 732 (K): CA 57.421 57.421 56.406 1.015 RESID 732 (K): CB 33.066 33.066 32.489 0.578 RESID 732 (K): H 7.920 7.920 7.986 -0.066 RESID 733 (K): N 118.992 118.992 119.601 -0.609 RESID 733 (K): HA 4.194 4.194 4.657 -0.463 RESID 733 (K): CA 55.184 55.184 54.746 0.438 RESID 733 (K): CB 34.592 34.592 36.578 -1.986 RESID 733 (K): H 6.907 6.907 8.326 -1.419 RESID 734 (A): N 127.126 127.126 121.730 5.396 RESID 734 (A): HA 4.963 4.963 4.622 0.341 RESID 734 (A): CA 50.034 50.034 52.660 -2.626 RESID 734 (A): CB 23.130 23.130 19.747 3.384 RESID 734 (A): H 8.011 8.011 8.561 -0.550 RESID 735 (F): N 116.985 116.985 122.005 -5.020 RESID 735 (F): HA 4.757 4.757 4.989 -0.232 RESID 735 (F): CA 56.854 56.854 56.143 0.711 RESID 735 (F): CB 43.677 43.677 43.011 0.665 RESID 735 (F): H 9.112 9.112 9.417 -0.305 RESID 736 (R): N 119.495 119.495 120.072 -0.577 RESID 736 (R): HA 4.501 4.501 4.439 0.062 RESID 736 (R): CA 56.994 56.994 56.626 0.368 RESID 736 (R): CB 30.134 30.134 31.250 -1.116 RESID 736 (R): H 9.105 9.105 8.589 0.516 RESID 737 (G): N 104.035 104.035 103.153 0.882 RESID 737 (G): CA 44.803 44.803 43.329 1.474 RESID 737 (G): H 7.145 7.145 7.531 -0.386 RESID 738 (L): N 120.978 120.978 124.117 -3.139 RESID 738 (L): HA 3.375 3.375 3.698 -0.323 RESID 738 (L): CA 57.113 57.113 58.453 -1.340 RESID 738 (L): CB 42.102 42.102 41.453 0.650 RESID 738 (L): H 7.856 7.856 8.356 -0.500 RESID 739 (T): N 112.335 112.335 112.511 -0.176 RESID 739 (T): HA 3.575 3.575 4.038 -0.463 RESID 739 (T): CA 66.466 66.466 66.328 0.138 RESID 739 (T): CB 67.415 67.415 68.311 -0.896 RESID 739 (T): H 8.128 8.128 8.436 -0.308 RESID 740 (E): N 121.095 121.095 120.011 1.084 RESID 740 (E): HA 3.825 3.825 4.309 -0.484 RESID 740 (E): CA 60.108 60.108 57.911 2.197 RESID 740 (E): CB 29.568 29.568 29.180 0.388 RESID 740 (E): H 8.132 8.132 8.338 -0.206 RESID 741 (L): N 121.776 121.776 120.737 1.039 RESID 741 (L): HA 2.008 2.008 2.984 -0.976 RESID 741 (L): CA 58.593 58.593 56.462 2.131 RESID 741 (L): CB 41.953 41.953 41.966 -0.013 RESID 741 (L): H 6.767 6.767 7.506 -0.739 RESID 742 (V): N 119.301 119.301 118.914 0.387 RESID 742 (V): HA 2.721 2.721 3.164 -0.443 RESID 742 (V): CA 66.924 66.924 66.662 0.262 RESID 742 (V): CB 31.237 31.237 30.363 0.874 RESID 742 (V): H 7.691 7.691 8.544 -0.853 RESID 743 (E): N 116.248 116.248 117.914 -1.666 RESID 743 (E): HA 4.054 4.054 3.955 0.099 RESID 743 (E): CA 59.061 59.061 58.825 0.236 RESID 743 (E): CB 29.409 29.409 29.343 0.066 RESID 743 (E): H 8.176 8.176 7.547 0.629 RESID 744 (F): N 119.391 119.391 119.057 0.334 RESID 744 (F): HA 3.894 3.894 4.414 -0.520 RESID 744 (F): CA 62.586 62.586 59.956 2.630 RESID 744 (F): CB 39.875 39.875 39.642 0.233 RESID 744 (F): H 7.567 7.567 7.699 -0.132 RESID 745 (Y): N 117.678 117.678 118.143 -0.465 RESID 745 (Y): HA 4.979 4.979 4.282 0.697 RESID 745 (Y): CA 60.938 60.938 57.226 3.712 RESID 745 (Y): CB 36.848 36.848 36.785 0.063 RESID 745 (Y): H 7.527 7.527 7.460 0.067 RESID 746 (Q): N 118.450 118.450 118.587 -0.137 RESID 746 (Q): HA 4.331 4.331 3.928 0.403 RESID 746 (Q): CA 58.212 58.212 59.107 -0.895 RESID 746 (Q): CB 30.218 30.218 28.139 2.079 RESID 746 (Q): H 7.884 7.884 7.611 0.273 RESID 747 (Q): N 114.603 114.603 114.474 0.129 RESID 747 (Q): HA 4.261 4.261 4.184 0.077 RESID 747 (Q): CA 55.356 55.356 56.066 -0.711 RESID 747 (Q): CB 30.837 30.837 29.698 1.139 RESID 747 (Q): H 6.870 6.870 7.389 -0.519 RESID 748 (N): N 119.068 119.068 119.509 -0.441 RESID 748 (N): HA 4.452 4.452 4.642 -0.190 RESID 748 (N): CA 52.094 52.094 52.325 -0.231 RESID 748 (N): CB 41.310 41.310 39.087 2.223 RESID 748 (N): H 7.448 7.448 7.307 0.141 RESID 749 (S): N 111.498 111.498 118.391 -6.893 RESID 749 (S): HA 3.732 3.732 4.120 -0.388 RESID 749 (S): CA 58.103 58.103 59.397 -1.294 RESID 749 (S): CB 62.795 62.795 63.576 -0.781 RESID 749 (S): H 8.194 8.194 8.740 -0.546 RESID 750 (L): N 126.044 126.044 127.004 -0.960 RESID 750 (L): HA 4.173 4.173 3.592 0.581 RESID 750 (L): CA 57.145 57.145 57.949 -0.804 RESID 750 (L): CB 42.533 42.533 41.128 1.405 RESID 750 (L): H 8.367 8.367 9.207 -0.840 RESID 751 (K): N 121.037 121.037 117.589 3.448 RESID 751 (K): HA 4.225 4.225 4.131 0.094 RESID 751 (K): CA 57.833 57.833 58.519 -0.686 RESID 751 (K): CB 32.158 32.158 31.294 0.864 RESID 751 (K): H 8.329 8.329 8.169 0.160 RESID 752 (D): N 116.351 116.351 119.166 -2.815 RESID 752 (D): HA 4.387 4.387 4.393 -0.006 RESID 752 (D): CA 55.980 55.980 56.723 -0.743 RESID 752 (D): CB 41.000 41.000 41.404 -0.404 RESID 752 (D): H 7.246 7.246 7.582 -0.336 RESID 753 (C): N 115.599 115.599 116.209 -0.610 RESID 753 (C): HA 4.258 4.258 4.610 -0.352 RESID 753 (C): CA 59.020 59.020 58.721 0.298 RESID 753 (C): CB 29.603 29.603 28.911 0.692 RESID 753 (C): H 7.923 7.923 8.517 -0.594 RESID 754 (F): N 118.650 118.650 120.536 -1.886 RESID 754 (F): HA 4.703 4.703 4.250 0.453 RESID 754 (F): CA 56.359 56.359 59.855 -3.496 RESID 754 (F): CB 40.918 40.918 39.017 1.901 RESID 754 (F): H 8.064 8.064 8.552 -0.488 RESID 755 (K): N 122.591 122.591 123.647 -1.056 RESID 755 (K): HA 4.128 4.128 4.206 -0.078 RESID 755 (K): CA 58.951 58.951 58.562 0.389 RESID 755 (K): CB 32.380 32.380 31.680 0.700 RESID 755 (K): H 8.362 8.362 8.598 -0.235 RESID 756 (S): N 112.333 112.333 115.001 -2.668 RESID 756 (S): HA 4.287 4.287 4.308 -0.021 RESID 756 (S): CA 58.835 58.835 58.889 -0.054 RESID 756 (S): CB 63.096 63.096 63.456 -0.360 RESID 756 (S): H 8.399 8.399 7.929 0.470 RESID 757 (L): N 125.918 125.918 125.681 0.237 RESID 757 (L): HA 3.909 3.909 3.464 0.445 RESID 757 (L): CA 52.643 52.643 55.646 -3.003 RESID 757 (L): CB 41.585 41.585 41.057 0.528 RESID 757 (L): H 7.866 7.866 7.648 0.218 RESID 758 (D): N 119.829 119.829 124.762 -4.933 RESID 758 (D): HA 4.488 4.488 4.793 -0.305 RESID 758 (D): CA 51.833 51.833 53.029 -1.196 RESID 758 (D): CB 38.692 38.692 41.238 -2.546 RESID 758 (D): H 6.624 6.624 8.089 -1.465 RESID 759 (T): N 115.684 115.684 116.212 -0.528 RESID 759 (T): HA 4.620 4.620 4.431 0.189 RESID 759 (T): CA 59.935 59.935 61.164 -1.229 RESID 759 (T): CB 68.841 68.841 69.975 -1.134 RESID 759 (T): H 7.530 7.530 7.522 0.008 RESID 760 (T): N 113.912 113.912 111.371 2.541 RESID 760 (T): HA 4.521 4.521 4.361 0.160 RESID 760 (T): CA 60.598 60.598 59.103 1.495 RESID 760 (T): CB 70.926 70.926 71.596 -0.670 RESID 760 (T): H 7.484 7.484 8.057 -0.573 RESID 761 (L): N 117.851 117.851 122.096 -4.245 RESID 761 (L): HA 3.487 3.487 3.678 -0.191 RESID 761 (L): CA 53.645 53.645 54.206 -0.561 RESID 761 (L): CB 36.221 36.221 38.459 -2.237 RESID 761 (L): H 8.215 8.215 8.323 -0.108 RESID 762 (Q): N 125.685 125.685 121.967 3.718 RESID 762 (Q): HA 3.885 3.885 3.722 0.163 RESID 762 (Q): CA 59.688 59.688 58.053 1.635 RESID 762 (Q): CB 30.738 30.738 28.791 1.947 RESID 762 (Q): H 7.062 7.062 8.029 -0.967 RESID 763 (F): N 115.488 115.488 111.216 4.272 RESID 763 (F): HA 5.507 5.507 5.152 0.355 RESID 763 (F): CA 53.076 53.076 54.445 -1.369 RESID 763 (F): CB 40.964 40.964 39.134 1.830 RESID 763 (F): H 7.908 7.908 7.248 0.660 RESID 764 (P): HA 3.585 3.585 4.311 -0.726 RESID 764 (P): CA 62.683 62.683 61.970 0.713 RESID 764 (P): CB 32.426 32.426 31.821 0.605 RESID 765 (F): N 120.710 120.710 123.771 -3.061 RESID 765 (F): HA 4.102 4.102 4.222 -0.120 RESID 765 (F): CA 60.580 60.580 60.055 0.525 RESID 765 (F): CB 38.308 38.308 38.170 0.138 RESID 765 (F): H 8.268 8.268 9.561 -1.293 RESID 766 (K): N 119.510 119.510 117.740 1.770 RESID 766 (K): HA 3.914 3.914 3.259 0.655 RESID 766 (K): CA 56.842 56.842 56.733 0.109 RESID 766 (K): CB 32.776 32.776 31.940 0.836 RESID 766 (K): H 6.766 6.766 7.544 -0.778 N HA C CA CB H RESID 663 (M): ----- -0.117 ----- -0.412 -0.332 ----- RESID 664 (Q): -0.747 -0.312 ----- 1.494 1.410 -0.258 RESID 665 (D): -2.008 0.046 ----- -0.845 1.517 0.133 RESID 666 (L): 1.729 0.283 ----- -0.975 0.195 -0.490 RESID 667 (S): -2.506 -0.145 ----- ----- 0.483 -0.265 RESID 668 (V): -0.188 0.024 ----- -1.221 -0.466 -0.493 RESID 669 (H): 0.701 -0.076 ----- 0.767 1.135 -0.511 RESID 670 (L): -2.564 -0.094 ----- -0.916 -0.707 0.396 RESID 671 (W): -4.608 0.063 ----- -2.079 5.032 -0.490 RESID 672 (Y): 0.187 0.314 ----- 0.428 0.560 -0.709 RESID 673 (A): 0.392 -0.009 ----- -0.352 2.578 0.075 RESID 674 (G): -5.499 ----- ----- -2.599 ----- -2.533 RESID 675 (P): ----- 0.707 ----- -1.293 -1.620 ----- RESID 676 (M): 6.242 -0.109 ----- -0.442 1.547 -0.434 RESID 677 (E): 4.790 -0.283 ----- 0.494 -1.401 0.111 RESID 678 (R): 3.263 -0.630 ----- 1.199 0.668 0.377 RESID 679 (A): -0.597 -0.056 ----- 0.093 -0.011 0.655 RESID 680 (G): -0.553 ----- ----- 0.192 ----- -1.128 RESID 681 (A): -1.429 0.066 ----- -0.313 0.472 -1.078 RESID 682 (E): -2.577 -0.282 ----- 0.962 -1.189 -0.492 RESID 683 (S): -3.760 0.024 ----- ----- 0.164 -0.846 RESID 684 (I): -3.151 0.026 ----- -1.046 0.357 0.032 RESID 685 (L): -3.915 0.198 ----- -3.045 2.365 -0.860 RESID 686 (A): -0.246 -0.206 ----- 0.629 0.736 -1.606 RESID 687 (N): -4.742 0.433 ----- -2.932 -0.678 0.649 RESID 688 (R): -1.481 0.180 ----- -4.334 -2.268 -0.913 RESID 689 (S): 0.590 -0.223 ----- 0.295 -0.005 -0.089 RESID 690 (D): 5.765 0.026 ----- 0.790 0.659 0.428 RESID 691 (G): -4.669 ----- ----- 0.282 ----- 0.419 RESID 692 (T): -0.594 0.899 ----- -1.681 -0.847 0.471 RESID 693 (F): 1.438 0.142 ----- -0.293 1.861 -0.297 RESID 694 (L): 1.638 -0.371 ----- -1.512 2.051 -0.225 RESID 695 (V): 3.646 0.119 ----- 0.061 -2.168 0.078 RESID 696 (R): -0.392 0.264 ----- -2.773 0.151 1.486 RESID 697 (Q): 3.876 ----- ----- ----- ----- -0.969 RESID 700 (K): ----- 0.414 ----- ----- ----- ----- RESID 705 (F): ----- 0.144 ----- -0.049 1.990 ----- RESID 706 (A): -3.449 -0.097 ----- -0.147 -0.575 0.898 RESID 707 (I): -0.813 0.144 ----- -0.063 0.696 0.384 RESID 708 (S): 1.982 0.232 ----- 2.033 0.676 -0.422 RESID 709 (I): -4.084 0.226 ----- -1.812 0.328 0.036 RESID 710 (K): 3.203 -0.166 ----- -1.103 0.385 -0.896 RESID 711 (Y): 0.549 -0.222 ----- 1.873 -1.132 -0.459 RESID 712 (N): 2.309 -0.232 ----- 0.009 -0.717 0.404 RESID 713 (V): 4.970 -0.072 ----- 0.031 0.683 0.451 RESID 714 (E): 1.864 -0.205 ----- 0.617 -1.238 0.008 RESID 715 (V): -0.542 -0.610 ----- 0.362 -1.606 -0.134 RESID 716 (K): -1.113 -0.408 ----- -1.863 0.036 -0.431 RESID 717 (H): -7.399 0.348 ----- -0.808 3.730 -0.597 RESID 718 (I): -1.633 0.121 ----- 1.365 2.367 0.435 RESID 719 (K): 2.252 ----- ----- ----- ----- 0.463 RESID 720 (I): ----- -0.190 ----- -0.094 -1.106 ----- RESID 721 (M): ----- -0.062 ----- -0.460 -0.987 ----- RESID 722 (T): -1.688 0.165 ----- -1.651 0.213 0.512 RESID 723 (A): -2.500 -0.095 ----- -0.492 0.805 -0.551 RESID 724 (E): -3.935 -0.375 ----- 1.433 0.377 0.655 RESID 725 (G): -1.070 ----- ----- -0.442 ----- -0.549 RESID 726 (L): 1.290 -0.433 ----- 0.299 -2.233 -0.087 RESID 727 (Y): 1.293 -0.499 ----- 0.552 -0.446 -0.756 RESID 728 (R): -1.671 0.165 ----- 0.838 0.131 -0.232 RESID 729 (I): -4.156 0.544 ----- 0.888 2.267 0.967 RESID 730 (T): 1.741 0.173 ----- -0.999 -1.264 0.929 RESID 731 (E): -5.614 -0.141 ----- -0.355 0.204 -0.206 RESID 732 (K): -1.476 -0.414 ----- 1.015 0.578 -0.066 RESID 733 (K): -0.609 -0.463 ----- 0.438 -1.986 -1.419 RESID 734 (A): 5.396 0.341 ----- -2.626 3.384 -0.550 RESID 735 (F): -5.020 -0.232 ----- 0.711 0.665 -0.305 RESID 736 (R): -0.577 0.062 ----- 0.368 -1.116 0.516 RESID 737 (G): 0.882 ----- ----- 1.474 ----- -0.386 RESID 738 (L): -3.139 -0.323 ----- -1.340 0.650 -0.500 RESID 739 (T): -0.176 -0.463 ----- 0.138 -0.896 -0.308 RESID 740 (E): 1.084 -0.484 ----- 2.197 0.388 -0.206 RESID 741 (L): 1.039 -0.976 ----- 2.131 -0.013 -0.739 RESID 742 (V): 0.387 -0.443 ----- 0.262 0.874 -0.853 RESID 743 (E): -1.666 0.099 ----- 0.236 0.066 0.629 RESID 744 (F): 0.334 -0.520 ----- 2.630 0.233 -0.132 RESID 745 (Y): -0.465 0.697 ----- 3.712 0.063 0.067 RESID 746 (Q): -0.137 0.403 ----- -0.895 2.079 0.273 RESID 747 (Q): 0.129 0.077 ----- -0.711 1.139 -0.519 RESID 748 (N): -0.441 -0.190 ----- -0.231 2.223 0.141 RESID 749 (S): -6.893 -0.388 ----- -1.294 -0.781 -0.546 RESID 750 (L): -0.960 0.581 ----- -0.804 1.405 -0.840 RESID 751 (K): 3.448 0.094 ----- -0.686 0.864 0.160 RESID 752 (D): -2.815 -0.006 ----- -0.743 -0.404 -0.336 RESID 753 (C): -0.610 -0.352 ----- 0.298 0.692 -0.594 RESID 754 (F): -1.886 0.453 ----- -3.496 1.901 -0.488 RESID 755 (K): -1.056 -0.078 ----- 0.389 0.700 -0.235 RESID 756 (S): -2.668 -0.021 ----- -0.054 -0.360 0.470 RESID 757 (L): 0.237 0.445 ----- -3.003 0.528 0.218 RESID 758 (D): -4.933 -0.305 ----- -1.196 -2.546 -1.465 RESID 759 (T): -0.528 0.189 ----- -1.229 -1.134 0.008 RESID 760 (T): 2.541 0.160 ----- 1.495 -0.670 -0.573 RESID 761 (L): -4.245 -0.191 ----- -0.561 -2.237 -0.108 RESID 762 (Q): 3.718 0.163 ----- 1.635 1.947 -0.967 RESID 763 (F): 4.272 0.355 ----- -1.369 1.830 0.660 RESID 764 (P): ----- -0.726 ----- 0.713 0.605 ----- RESID 765 (F): -3.061 -0.120 ----- 0.525 0.138 -1.293 RESID 766 (K): 1.770 0.655 ----- 0.109 0.836 -0.778 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 91 Average Difference: 0.531 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 100 Average Difference: -0.007 +/- 0.358 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: 1.394 ppm Count: 94 Average Difference: 0.235 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 91 Average Difference: -0.310 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 91 Average Difference: 0.216 +/- 0.644 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.426 0.200 RESID 662 (H): CA 56.778 56.778 58.569 -1.791 RESID 662 (H): CB 31.154 31.154 30.034 1.120 RESID 663 (M): HA 4.393 4.393 4.692 -0.299 RESID 663 (M): CA 55.716 55.716 54.333 1.383 RESID 663 (M): CB 32.531 32.531 35.935 -3.404 RESID 664 (Q): N 121.461 121.461 119.828 1.633 RESID 664 (Q): HA 4.194 4.194 4.223 -0.029 RESID 664 (Q): CA 56.303 56.303 56.751 -0.448 RESID 664 (Q): CB 29.487 29.487 28.683 0.804 RESID 664 (Q): H 8.347 8.347 8.809 -0.462 RESID 665 (D): N 121.497 121.497 127.516 -6.019 RESID 665 (D): HA 4.498 4.498 4.468 0.030 RESID 665 (D): CA 54.025 54.025 54.849 -0.823 RESID 665 (D): CB 40.688 40.688 38.835 1.853 RESID 665 (D): H 8.265 8.265 8.860 -0.595 RESID 666 (L): N 123.706 123.706 121.934 1.772 RESID 666 (L): HA 3.897 3.897 3.563 0.334 RESID 666 (L): CA 55.680 55.680 56.811 -1.131 RESID 666 (L): CB 40.822 40.822 40.657 0.164 RESID 666 (L): H 8.092 8.092 8.586 -0.494 RESID 667 (S): N 111.906 111.906 113.895 -1.989 RESID 667 (S): HA 4.138 4.138 4.437 -0.299 RESID 667 (S): CB 63.099 63.099 62.808 0.291 RESID 667 (S): H 7.959 7.959 8.139 -0.180 RESID 668 (V): N 114.510 114.510 115.296 -0.786 RESID 668 (V): HA 3.809 3.809 3.767 0.042 RESID 668 (V): CA 62.152 62.152 63.790 -1.638 RESID 668 (V): CB 31.112 31.112 31.136 -0.024 RESID 668 (V): H 6.671 6.671 7.377 -0.706 RESID 669 (H): N 120.261 120.261 119.626 0.635 RESID 669 (H): HA 4.240 4.240 4.350 -0.110 RESID 669 (H): CA 55.665 55.665 54.655 1.010 RESID 669 (H): CB 29.748 29.748 29.236 0.512 RESID 669 (H): H 7.210 7.210 7.967 -0.757 RESID 670 (L): N 123.545 123.545 125.665 -2.120 RESID 670 (L): HA 3.874 3.874 3.945 -0.071 RESID 670 (L): CA 56.523 56.523 57.547 -1.024 RESID 670 (L): CB 41.324 41.324 42.072 -0.748 RESID 670 (L): H 9.109 9.109 8.728 0.381 RESID 671 (W): N 107.363 107.363 111.757 -4.394 RESID 671 (W): HA 4.707 4.707 4.596 0.111 RESID 671 (W): CA 53.017 53.017 55.016 -1.999 RESID 671 (W): CB 32.982 32.982 28.097 4.885 RESID 671 (W): H 6.363 6.363 6.783 -0.420 RESID 672 (Y): N 122.656 122.656 122.640 0.016 RESID 672 (Y): HA 5.119 5.119 5.019 0.100 RESID 672 (Y): CA 59.397 59.397 58.352 1.045 RESID 672 (Y): CB 38.439 38.439 38.697 -0.258 RESID 672 (Y): H 7.470 7.470 8.156 -0.686 RESID 673 (A): N 129.734 129.734 130.017 -0.283 RESID 673 (A): HA 4.564 4.564 4.595 -0.031 RESID 673 (A): CA 51.387 51.387 52.160 -0.773 RESID 673 (A): CB 22.093 22.093 19.286 2.807 RESID 673 (A): H 9.121 9.121 8.977 0.144 RESID 674 (G): N 103.472 103.472 109.078 -5.606 RESID 674 (G): CA 44.938 44.938 45.934 -0.996 RESID 674 (G): H 5.211 5.211 7.303 -2.092 RESID 675 (P): HA 5.039 5.039 4.452 0.587 RESID 675 (P): CA 62.400 62.400 62.944 -0.544 RESID 675 (P): CB 30.129 30.129 30.202 -0.073 RESID 676 (M): N 126.281 126.281 121.507 4.774 RESID 676 (M): HA 4.179 4.179 4.776 -0.597 RESID 676 (M): CA 56.351 56.351 52.937 3.414 RESID 676 (M): CB 35.743 35.743 36.541 -0.798 RESID 676 (M): H 8.089 8.089 8.296 -0.207 RESID 677 (E): N 126.079 126.079 122.801 3.278 RESID 677 (E): HA 4.341 4.341 4.645 -0.304 RESID 677 (E): CA 55.731 55.731 54.388 1.343 RESID 677 (E): CB 30.559 30.559 32.145 -1.586 RESID 677 (E): H 8.747 8.747 8.503 0.244 RESID 678 (R): N 124.055 124.055 122.480 1.575 RESID 678 (R): HA 3.251 3.251 3.711 -0.460 RESID 678 (R): CA 60.814 60.814 59.876 0.938 RESID 678 (R): CB 29.983 29.983 29.323 0.660 RESID 678 (R): H 9.104 9.104 8.897 0.207 RESID 679 (A): N 118.664 118.664 120.929 -2.265 RESID 679 (A): HA 4.006 4.006 4.054 -0.048 RESID 679 (A): CA 55.179 55.179 54.977 0.202 RESID 679 (A): CB 18.103 18.103 17.775 0.328 RESID 679 (A): H 8.714 8.714 8.544 0.170 RESID 680 (G): N 106.394 106.394 107.012 -0.618 RESID 680 (G): CA 46.816 46.816 46.103 0.713 RESID 680 (G): H 7.243 7.243 8.098 -0.855 RESID 681 (A): N 124.684 124.684 124.587 0.097 RESID 681 (A): HA 3.963 3.963 3.851 0.112 RESID 681 (A): CA 54.544 54.544 54.930 -0.386 RESID 681 (A): CB 18.889 18.889 18.233 0.656 RESID 681 (A): H 7.596 7.596 8.750 -1.154 RESID 682 (E): N 115.855 115.855 117.850 -1.995 RESID 682 (E): HA 3.727 3.727 4.011 -0.284 RESID 682 (E): CA 60.292 60.292 59.183 1.109 RESID 682 (E): CB 28.244 28.244 29.255 -1.011 RESID 682 (E): H 8.235 8.235 8.799 -0.564 RESID 683 (S): N 112.970 112.970 114.621 -1.651 RESID 683 (S): HA 4.185 4.185 4.247 -0.062 RESID 683 (S): CB 62.858 62.858 62.869 -0.011 RESID 683 (S): H 7.761 7.761 8.283 -0.522 RESID 684 (I): N 119.799 119.799 119.322 0.477 RESID 684 (I): HA 3.937 3.937 4.061 -0.124 RESID 684 (I): CA 63.728 63.728 63.943 -0.214 RESID 684 (I): CB 38.472 38.472 38.830 -0.358 RESID 684 (I): H 7.537 7.537 7.395 0.142 RESID 685 (L): N 117.098 117.098 121.029 -3.931 RESID 685 (L): HA 4.145 4.145 3.910 0.235 RESID 685 (L): CA 55.314 55.314 58.313 -2.999 RESID 685 (L): CB 43.547 43.547 41.113 2.434 RESID 685 (L): H 7.456 7.456 8.104 -0.648 RESID 686 (A): N 121.254 121.254 122.052 -0.798 RESID 686 (A): HA 3.717 3.717 3.933 -0.216 RESID 686 (A): CA 56.446 56.446 55.617 0.829 RESID 686 (A): CB 18.792 18.792 18.179 0.613 RESID 686 (A): H 7.567 7.567 9.124 -1.557 RESID 687 (N): N 112.860 112.860 115.217 -2.357 RESID 687 (N): HA 4.972 4.972 4.599 0.373 RESID 687 (N): CA 52.045 52.045 54.014 -1.970 RESID 687 (N): CB 38.406 38.406 38.937 -0.531 RESID 687 (N): H 8.476 8.476 8.017 0.459 RESID 688 (R): N 117.676 117.676 121.197 -3.521 RESID 688 (R): HA 4.595 4.595 4.409 0.186 RESID 688 (R): CA 52.016 52.016 56.084 -4.068 RESID 688 (R): CB 29.096 29.096 31.225 -2.129 RESID 688 (R): H 7.283 7.283 7.750 -0.467 RESID 689 (S): N 114.481 114.481 114.374 0.107 RESID 689 (S): HA 4.345 4.345 4.411 -0.066 RESID 689 (S): CA 58.465 58.465 58.507 -0.042 RESID 689 (S): CB 64.373 64.373 64.117 0.256 RESID 689 (S): H 8.444 8.444 8.615 -0.171 RESID 690 (D): N 125.581 125.581 123.186 2.395 RESID 690 (D): HA 4.453 4.453 4.263 0.190 RESID 690 (D): CA 56.303 56.303 57.062 -0.759 RESID 690 (D): CB 40.748 40.748 40.839 -0.091 RESID 690 (D): H 8.959 8.959 8.705 0.254 RESID 691 (G): N 108.240 108.240 113.851 -5.611 RESID 691 (G): CA 45.159 45.159 44.735 0.424 RESID 691 (G): H 9.595 9.595 8.950 0.645 RESID 692 (T): N 120.797 120.797 120.777 0.020 RESID 692 (T): HA 5.816 5.816 4.871 0.945 RESID 692 (T): CA 63.419 63.419 65.162 -1.742 RESID 692 (T): CB 67.888 67.888 69.094 -1.206 RESID 692 (T): H 8.243 8.243 7.929 0.314 RESID 693 (F): N 124.100 124.100 121.430 2.670 RESID 693 (F): HA 6.022 6.022 5.807 0.215 RESID 693 (F): CA 55.149 55.149 55.721 -0.572 RESID 693 (F): CB 45.023 45.023 43.075 1.948 RESID 693 (F): H 8.981 8.981 9.241 -0.260 RESID 694 (L): N 115.868 115.868 112.849 3.019 RESID 694 (L): HA 5.092 5.092 5.266 -0.174 RESID 694 (L): CA 53.134 53.134 54.975 -1.841 RESID 694 (L): CB 47.132 47.132 44.961 2.171 RESID 694 (L): H 9.078 9.078 9.301 -0.223 RESID 695 (V): N 120.878 120.878 118.166 2.712 RESID 695 (V): HA 5.267 5.267 5.157 0.110 RESID 695 (V): CA 61.052 61.052 60.443 0.609 RESID 695 (V): CB 34.126 34.126 35.770 -1.644 RESID 695 (V): H 9.186 9.186 9.344 -0.158 RESID 696 (R): N 122.571 122.571 121.362 1.209 RESID 696 (R): HA 5.309 5.309 4.381 0.928 RESID 696 (R): CA 51.608 51.608 54.858 -3.250 RESID 696 (R): CB 33.983 33.983 32.134 1.849 RESID 696 (R): H 9.578 9.578 8.012 1.566 RESID 697 (Q): N 124.563 124.563 117.429 7.134 RESID 697 (Q): H 7.978 7.978 9.127 -1.149 RESID 700 (K): HA 4.565 4.565 3.731 0.834 RESID 705 (F): HA 5.578 5.578 5.104 0.474 RESID 705 (F): CA 56.172 56.172 56.705 -0.533 RESID 705 (F): CB 44.939 44.939 43.348 1.591 RESID 706 (A): N 120.633 120.633 124.170 -3.537 RESID 706 (A): HA 5.298 5.298 5.209 0.089 RESID 706 (A): CA 51.199 51.199 51.661 -0.462 RESID 706 (A): CB 22.244 22.244 22.842 -0.598 RESID 706 (A): H 9.443 9.443 8.612 0.831 RESID 707 (I): N 120.657 120.657 121.310 -0.653 RESID 707 (I): HA 5.046 5.046 4.739 0.307 RESID 707 (I): CA 60.110 60.110 60.818 -0.708 RESID 707 (I): CB 41.247 41.247 39.923 1.324 RESID 707 (I): H 9.539 9.539 8.260 1.279 RESID 708 (S): N 123.520 123.520 121.891 1.629 RESID 708 (S): HA 5.572 5.572 5.504 0.068 RESID 708 (S): CA 58.172 58.172 56.121 2.051 RESID 708 (S): CB 65.215 65.215 64.626 0.589 RESID 708 (S): H 8.974 8.974 9.527 -0.553 RESID 709 (I): N 122.341 122.341 126.774 -4.433 RESID 709 (I): HA 5.199 5.199 4.914 0.285 RESID 709 (I): CA 57.953 57.953 59.844 -1.891 RESID 709 (I): CB 42.742 42.742 42.081 0.661 RESID 709 (I): H 8.967 8.967 9.166 -0.199 RESID 710 (K): N 129.170 129.170 126.251 2.919 RESID 710 (K): HA 4.652 4.652 4.880 -0.228 RESID 710 (K): CA 54.455 54.455 55.473 -1.018 RESID 710 (K): CB 33.131 33.131 33.404 -0.273 RESID 710 (K): H 8.526 8.526 9.395 -0.869 RESID 711 (Y): N 129.258 129.258 128.239 1.019 RESID 711 (Y): HA 4.423 4.423 4.749 -0.326 RESID 711 (Y): CA 59.607 59.607 56.589 3.018 RESID 711 (Y): CB 40.762 40.762 40.551 0.211 RESID 711 (Y): H 9.101 9.101 9.477 -0.377 RESID 712 (N): N 128.098 128.098 125.849 2.249 RESID 712 (N): HA 4.038 4.038 4.415 -0.377 RESID 712 (N): CA 54.240 54.240 53.988 0.252 RESID 712 (N): CB 36.737 36.737 37.840 -1.103 RESID 712 (N): H 8.922 8.922 10.559 -1.637 RESID 713 (V): N 114.027 114.027 110.722 3.305 RESID 713 (V): HA 3.607 3.607 3.716 -0.109 RESID 713 (V): CA 63.957 63.957 64.254 -0.297 RESID 713 (V): CB 31.371 31.371 30.759 0.612 RESID 713 (V): H 8.642 8.642 9.202 -0.560 RESID 714 (E): N 119.360 119.360 117.305 2.055 RESID 714 (E): HA 4.519 4.519 4.687 -0.168 RESID 714 (E): CA 54.795 54.795 54.463 0.332 RESID 714 (E): CB 33.523 33.523 34.380 -0.857 RESID 714 (E): H 7.630 7.630 7.765 -0.135 RESID 715 (V): N 120.212 120.212 120.355 -0.143 RESID 715 (V): HA 4.358 4.358 4.827 -0.469 RESID 715 (V): CA 61.662 61.662 61.077 0.585 RESID 715 (V): CB 31.963 31.963 33.642 -1.679 RESID 715 (V): H 8.328 8.328 8.705 -0.377 RESID 716 (K): N 125.947 125.947 126.163 -0.216 RESID 716 (K): HA 4.309 4.309 4.756 -0.447 RESID 716 (K): CA 52.971 52.971 54.618 -1.647 RESID 716 (K): CB 34.121 34.121 35.341 -1.220 RESID 716 (K): H 8.765 8.765 9.139 -0.374 RESID 717 (H): N 118.931 118.931 123.345 -4.414 RESID 717 (H): HA 5.655 5.655 5.646 0.009 RESID 717 (H): CA 54.412 54.412 54.902 -0.490 RESID 717 (H): CB 34.050 34.050 31.686 2.364 RESID 717 (H): H 8.353 8.353 8.786 -0.433 RESID 718 (I): N 125.077 125.077 126.357 -1.280 RESID 718 (I): HA 4.460 4.460 4.285 0.175 RESID 718 (I): CA 59.723 59.723 57.978 1.745 RESID 718 (I): CB 42.756 42.756 39.916 2.840 RESID 718 (I): H 9.803 9.803 8.436 1.367 RESID 719 (K): N 129.076 129.076 125.830 3.246 RESID 719 (K): H 9.011 9.011 8.472 0.539 RESID 720 (I): HA 4.437 4.437 4.516 -0.079 RESID 720 (I): CA 60.639 60.639 60.765 -0.126 RESID 720 (I): CB 38.204 38.204 39.405 -1.201 RESID 721 (M): HA 4.645 4.645 4.736 -0.091 RESID 721 (M): CA 55.188 55.188 55.576 -0.388 RESID 721 (M): CB 34.335 34.335 35.614 -1.279 RESID 722 (T): N 112.877 112.877 115.810 -2.933 RESID 722 (T): HA 5.052 5.052 4.732 0.320 RESID 722 (T): CA 59.653 59.653 61.011 -1.358 RESID 722 (T): CB 70.455 70.455 70.005 0.450 RESID 722 (T): H 8.551 8.551 8.094 0.457 RESID 723 (A): N 125.685 125.685 129.166 -3.481 RESID 723 (A): HA 4.291 4.291 4.554 -0.263 RESID 723 (A): CA 52.937 52.937 52.895 0.042 RESID 723 (A): CB 20.204 20.204 19.533 0.671 RESID 723 (A): H 7.653 7.653 8.485 -0.832 RESID 724 (E): N 119.015 119.015 122.421 -3.406 RESID 724 (E): HA 3.844 3.844 4.203 -0.359 RESID 724 (E): CA 56.983 56.983 55.332 1.651 RESID 724 (E): CB 27.491 27.491 27.497 -0.006 RESID 724 (E): H 9.128 9.128 8.598 0.530 RESID 725 (G): N 105.451 105.451 106.540 -1.089 RESID 725 (G): CA 45.605 45.605 45.681 -0.076 RESID 725 (G): H 8.327 8.327 8.516 -0.189 RESID 726 (L): N 119.657 119.657 118.325 1.332 RESID 726 (L): HA 4.896 4.896 5.093 -0.197 RESID 726 (L): CA 53.042 53.042 53.806 -0.764 RESID 726 (L): CB 44.321 44.321 44.101 0.220 RESID 726 (L): H 7.327 7.327 7.377 -0.050 RESID 727 (Y): N 120.023 120.023 118.188 1.835 RESID 727 (Y): HA 5.072 5.072 5.659 -0.587 RESID 727 (Y): CA 57.129 57.129 56.383 0.746 RESID 727 (Y): CB 40.985 40.985 41.662 -0.677 RESID 727 (Y): H 9.042 9.042 9.784 -0.742 RESID 728 (R): N 118.994 118.994 120.313 -1.319 RESID 728 (R): HA 5.158 5.158 4.939 0.219 RESID 728 (R): CA 55.679 55.679 55.521 0.158 RESID 728 (R): CB 33.960 33.960 33.016 0.944 RESID 728 (R): H 8.972 8.972 9.040 -0.068 RESID 729 (I): N 113.700 113.700 118.896 -5.196 RESID 729 (I): HA 4.863 4.863 4.364 0.499 RESID 729 (I): CA 61.842 61.842 61.610 0.232 RESID 729 (I): CB 39.840 39.840 37.490 2.350 RESID 729 (I): H 9.669 9.669 8.951 0.718 RESID 730 (T): N 113.976 113.976 114.648 -0.672 RESID 730 (T): HA 4.645 4.645 4.566 0.079 RESID 730 (T): CA 59.136 59.136 60.457 -1.321 RESID 730 (T): CB 70.647 70.647 71.201 -0.554 RESID 730 (T): H 8.034 8.034 7.685 0.349 RESID 731 (E): N 120.630 120.630 127.980 -7.350 RESID 731 (E): HA 3.945 3.945 4.006 -0.061 RESID 731 (E): CA 58.559 58.559 59.053 -0.494 RESID 731 (E): CB 29.531 29.531 28.890 0.641 RESID 731 (E): H 8.713 8.713 8.923 -0.210 RESID 732 (K): N 114.912 114.912 116.166 -1.254 RESID 732 (K): HA 4.026 4.026 4.248 -0.222 RESID 732 (K): CA 57.421 57.421 56.875 0.546 RESID 732 (K): CB 33.066 33.066 32.556 0.510 RESID 732 (K): H 7.920 7.920 7.899 0.021 RESID 733 (K): N 118.992 118.992 119.409 -0.417 RESID 733 (K): HA 4.194 4.194 4.617 -0.423 RESID 733 (K): CA 55.184 55.184 54.300 0.884 RESID 733 (K): CB 34.592 34.592 36.839 -2.247 RESID 733 (K): H 6.907 6.907 8.205 -1.298 RESID 734 (A): N 127.126 127.126 120.495 6.631 RESID 734 (A): HA 4.963 4.963 4.625 0.338 RESID 734 (A): CA 50.034 50.034 52.431 -2.397 RESID 734 (A): CB 23.130 23.130 20.134 2.996 RESID 734 (A): H 8.011 8.011 8.234 -0.223 RESID 735 (F): N 116.985 116.985 121.165 -4.180 RESID 735 (F): HA 4.757 4.757 4.811 -0.054 RESID 735 (F): CA 56.854 56.854 57.025 -0.171 RESID 735 (F): CB 43.677 43.677 43.620 0.057 RESID 735 (F): H 9.112 9.112 9.184 -0.072 RESID 736 (R): N 119.495 119.495 120.985 -1.490 RESID 736 (R): HA 4.501 4.501 4.316 0.185 RESID 736 (R): CA 56.994 56.994 58.510 -1.516 RESID 736 (R): CB 30.134 30.134 30.894 -0.760 RESID 736 (R): H 9.105 9.105 9.098 0.007 RESID 737 (G): N 104.035 104.035 103.697 0.338 RESID 737 (G): CA 44.803 44.803 43.997 0.806 RESID 737 (G): H 7.145 7.145 7.425 -0.280 RESID 738 (L): N 120.978 120.978 121.859 -0.881 RESID 738 (L): HA 3.375 3.375 3.813 -0.438 RESID 738 (L): CA 57.113 57.113 58.355 -1.242 RESID 738 (L): CB 42.102 42.102 41.659 0.443 RESID 738 (L): H 7.856 7.856 8.141 -0.285 RESID 739 (T): N 112.335 112.335 113.247 -0.912 RESID 739 (T): HA 3.575 3.575 3.854 -0.279 RESID 739 (T): CA 66.466 66.466 66.885 -0.419 RESID 739 (T): CB 67.415 67.415 68.204 -0.789 RESID 739 (T): H 8.128 8.128 8.517 -0.389 RESID 740 (E): N 121.095 121.095 119.855 1.240 RESID 740 (E): HA 3.825 3.825 4.174 -0.349 RESID 740 (E): CA 60.108 60.108 58.734 1.374 RESID 740 (E): CB 29.568 29.568 29.232 0.336 RESID 740 (E): H 8.132 8.132 7.912 0.220 RESID 741 (L): N 121.776 121.776 120.078 1.698 RESID 741 (L): HA 2.008 2.008 2.763 -0.755 RESID 741 (L): CA 58.593 58.593 56.309 2.284 RESID 741 (L): CB 41.953 41.953 41.709 0.244 RESID 741 (L): H 6.767 6.767 7.402 -0.635 RESID 742 (V): N 119.301 119.301 120.192 -0.891 RESID 742 (V): HA 2.721 2.721 3.155 -0.434 RESID 742 (V): CA 66.924 66.924 66.777 0.147 RESID 742 (V): CB 31.237 31.237 30.414 0.823 RESID 742 (V): H 7.691 7.691 8.614 -0.923 RESID 743 (E): N 116.248 116.248 117.455 -1.207 RESID 743 (E): HA 4.054 4.054 3.945 0.109 RESID 743 (E): CA 59.061 59.061 58.794 0.267 RESID 743 (E): CB 29.409 29.409 29.542 -0.133 RESID 743 (E): H 8.176 8.176 8.380 -0.204 RESID 744 (F): N 119.391 119.391 119.641 -0.250 RESID 744 (F): HA 3.894 3.894 4.425 -0.531 RESID 744 (F): CA 62.586 62.586 60.112 2.474 RESID 744 (F): CB 39.875 39.875 39.882 -0.007 RESID 744 (F): H 7.567 7.567 7.255 0.312 RESID 745 (Y): N 117.678 117.678 118.171 -0.493 RESID 745 (Y): HA 4.979 4.979 4.382 0.597 RESID 745 (Y): CA 60.938 60.938 57.174 3.764 RESID 745 (Y): CB 36.848 36.848 36.814 0.034 RESID 745 (Y): H 7.527 7.527 8.143 -0.616 RESID 746 (Q): N 118.450 118.450 118.578 -0.128 RESID 746 (Q): HA 4.331 4.331 3.845 0.486 RESID 746 (Q): CA 58.212 58.212 58.983 -0.771 RESID 746 (Q): CB 30.218 30.218 28.321 1.897 RESID 746 (Q): H 7.884 7.884 7.606 0.278 RESID 747 (Q): N 114.603 114.603 113.205 1.398 RESID 747 (Q): HA 4.261 4.261 4.275 -0.014 RESID 747 (Q): CA 55.356 55.356 55.290 0.066 RESID 747 (Q): CB 30.837 30.837 29.959 0.878 RESID 747 (Q): H 6.870 6.870 7.402 -0.532 RESID 748 (N): N 119.068 119.068 119.271 -0.203 RESID 748 (N): HA 4.452 4.452 4.453 -0.001 RESID 748 (N): CA 52.094 52.094 52.219 -0.125 RESID 748 (N): CB 41.310 41.310 38.741 2.569 RESID 748 (N): H 7.448 7.448 7.359 0.089 RESID 749 (S): N 111.498 111.498 119.684 -8.186 RESID 749 (S): HA 3.732 3.732 4.046 -0.314 RESID 749 (S): CA 58.103 58.103 59.362 -1.259 RESID 749 (S): CB 62.795 62.795 63.429 -0.634 RESID 749 (S): H 8.194 8.194 8.658 -0.464 RESID 750 (L): N 126.044 126.044 126.971 -0.927 RESID 750 (L): HA 4.173 4.173 3.718 0.455 RESID 750 (L): CA 57.145 57.145 58.199 -1.054 RESID 750 (L): CB 42.533 42.533 41.242 1.291 RESID 750 (L): H 8.367 8.367 9.222 -0.855 RESID 751 (K): N 121.037 121.037 117.686 3.351 RESID 751 (K): HA 4.225 4.225 4.098 0.127 RESID 751 (K): CA 57.833 57.833 58.553 -0.720 RESID 751 (K): CB 32.158 32.158 31.266 0.892 RESID 751 (K): H 8.329 8.329 8.154 0.175 RESID 752 (D): N 116.351 116.351 120.163 -3.812 RESID 752 (D): HA 4.387 4.387 4.396 -0.009 RESID 752 (D): CA 55.980 55.980 57.201 -1.221 RESID 752 (D): CB 41.000 41.000 41.247 -0.247 RESID 752 (D): H 7.246 7.246 7.549 -0.303 RESID 753 (C): N 115.599 115.599 116.630 -1.031 RESID 753 (C): HA 4.258 4.258 4.601 -0.343 RESID 753 (C): CA 59.020 59.020 61.398 -2.378 RESID 753 (C): CB 29.603 29.603 30.540 -0.937 RESID 753 (C): H 7.923 7.923 8.945 -1.022 RESID 754 (F): N 118.650 118.650 121.091 -2.441 RESID 754 (F): HA 4.703 4.703 4.326 0.377 RESID 754 (F): CA 56.359 56.359 60.047 -3.688 RESID 754 (F): CB 40.918 40.918 39.508 1.410 RESID 754 (F): H 8.064 8.064 9.081 -1.017 RESID 755 (K): N 122.591 122.591 123.303 -0.712 RESID 755 (K): HA 4.128 4.128 4.250 -0.122 RESID 755 (K): CA 58.951 58.951 58.573 0.378 RESID 755 (K): CB 32.380 32.380 31.752 0.628 RESID 755 (K): H 8.362 8.362 8.604 -0.242 RESID 756 (S): N 112.333 112.333 113.655 -1.322 RESID 756 (S): HA 4.287 4.287 4.333 -0.046 RESID 756 (S): CA 58.835 58.835 59.094 -0.259 RESID 756 (S): CB 63.096 63.096 63.582 -0.486 RESID 756 (S): H 8.399 8.399 8.039 0.360 RESID 757 (L): N 125.918 125.918 125.259 0.659 RESID 757 (L): HA 3.909 3.909 4.179 -0.270 RESID 757 (L): CA 52.643 52.643 55.882 -3.239 RESID 757 (L): CB 41.585 41.585 40.898 0.687 RESID 757 (L): H 7.866 7.866 7.867 -0.001 RESID 758 (D): N 119.829 119.829 128.293 -8.464 RESID 758 (D): HA 4.488 4.488 4.854 -0.366 RESID 758 (D): CA 51.833 51.833 52.838 -1.005 RESID 758 (D): CB 38.692 38.692 40.974 -2.282 RESID 758 (D): H 6.624 6.624 8.395 -1.771 RESID 759 (T): N 115.684 115.684 116.845 -1.161 RESID 759 (T): HA 4.620 4.620 4.345 0.275 RESID 759 (T): CA 59.935 59.935 60.638 -0.703 RESID 759 (T): CB 68.841 68.841 70.165 -1.324 RESID 759 (T): H 7.530 7.530 7.660 -0.130 RESID 760 (T): N 113.912 113.912 112.592 1.320 RESID 760 (T): HA 4.521 4.521 4.378 0.143 RESID 760 (T): CA 60.598 60.598 59.542 1.056 RESID 760 (T): CB 70.926 70.926 71.803 -0.877 RESID 760 (T): H 7.484 7.484 7.927 -0.443 RESID 761 (L): N 117.851 117.851 122.393 -4.542 RESID 761 (L): HA 3.487 3.487 3.364 0.123 RESID 761 (L): CA 53.645 53.645 54.492 -0.848 RESID 761 (L): CB 36.221 36.221 38.376 -2.155 RESID 761 (L): H 8.215 8.215 8.091 0.124 RESID 762 (Q): N 125.685 125.685 121.242 4.443 RESID 762 (Q): HA 3.885 3.885 3.752 0.133 RESID 762 (Q): CA 59.688 59.688 57.937 1.751 RESID 762 (Q): CB 30.738 30.738 28.827 1.911 RESID 762 (Q): H 7.062 7.062 8.189 -1.127 RESID 763 (F): N 115.488 115.488 111.223 4.265 RESID 763 (F): HA 5.507 5.507 5.139 0.368 RESID 763 (F): CA 53.076 53.076 54.502 -1.427 RESID 763 (F): CB 40.964 40.964 39.571 1.393 RESID 763 (F): H 7.908 7.908 7.246 0.662 RESID 764 (P): HA 3.585 3.585 4.491 -0.906 RESID 764 (P): CA 62.683 62.683 61.784 0.899 RESID 764 (P): CB 32.426 32.426 32.251 0.175 RESID 765 (F): N 120.710 120.710 122.320 -1.610 RESID 765 (F): HA 4.102 4.102 4.192 -0.090 RESID 765 (F): CA 60.580 60.580 60.078 0.502 RESID 765 (F): CB 38.308 38.308 38.244 0.064 RESID 765 (F): H 8.268 8.268 9.084 -0.816 RESID 766 (K): N 119.510 119.510 117.450 2.060 RESID 766 (K): HA 3.914 3.914 3.200 0.714 RESID 766 (K): CA 56.842 56.842 56.935 -0.093 RESID 766 (K): CB 32.776 32.776 31.375 1.401 RESID 766 (K): H 6.766 6.766 7.463 -0.697 N HA C CA CB H RESID 663 (M): ----- -0.299 ----- 1.383 -3.404 ----- RESID 664 (Q): 1.633 -0.029 ----- -0.448 0.804 -0.462 RESID 665 (D): -6.019 0.030 ----- -0.823 1.853 -0.595 RESID 666 (L): 1.772 0.334 ----- -1.131 0.164 -0.494 RESID 667 (S): -1.989 -0.299 ----- ----- 0.291 -0.180 RESID 668 (V): -0.786 0.042 ----- -1.638 -0.024 -0.706 RESID 669 (H): 0.635 -0.110 ----- 1.010 0.512 -0.757 RESID 670 (L): -2.120 -0.071 ----- -1.024 -0.748 0.381 RESID 671 (W): -4.394 0.111 ----- -1.999 4.885 -0.420 RESID 672 (Y): 0.016 0.100 ----- 1.045 -0.258 -0.686 RESID 673 (A): -0.283 -0.031 ----- -0.773 2.807 0.144 RESID 674 (G): -5.606 ----- ----- -0.996 ----- -2.092 RESID 675 (P): ----- 0.587 ----- -0.544 -0.073 ----- RESID 676 (M): 4.774 -0.597 ----- 3.414 -0.798 -0.207 RESID 677 (E): 3.278 -0.304 ----- 1.343 -1.586 0.244 RESID 678 (R): 1.575 -0.460 ----- 0.938 0.660 0.207 RESID 679 (A): -2.265 -0.048 ----- 0.202 0.328 0.170 RESID 680 (G): -0.618 ----- ----- 0.713 ----- -0.855 RESID 681 (A): 0.097 0.112 ----- -0.386 0.656 -1.154 RESID 682 (E): -1.995 -0.284 ----- 1.109 -1.011 -0.564 RESID 683 (S): -1.651 -0.062 ----- ----- -0.011 -0.522 RESID 684 (I): 0.477 -0.124 ----- -0.214 -0.358 0.142 RESID 685 (L): -3.931 0.235 ----- -2.999 2.434 -0.648 RESID 686 (A): -0.798 -0.216 ----- 0.829 0.613 -1.557 RESID 687 (N): -2.357 0.373 ----- -1.970 -0.531 0.459 RESID 688 (R): -3.521 0.186 ----- -4.068 -2.129 -0.467 RESID 689 (S): 0.107 -0.066 ----- -0.042 0.256 -0.171 RESID 690 (D): 2.395 0.190 ----- -0.759 -0.091 0.254 RESID 691 (G): -5.611 ----- ----- 0.424 ----- 0.645 RESID 692 (T): 0.020 0.945 ----- -1.742 -1.206 0.314 RESID 693 (F): 2.670 0.215 ----- -0.572 1.948 -0.260 RESID 694 (L): 3.019 -0.174 ----- -1.841 2.171 -0.223 RESID 695 (V): 2.712 0.110 ----- 0.609 -1.644 -0.158 RESID 696 (R): 1.209 0.928 ----- -3.250 1.849 1.566 RESID 697 (Q): 7.134 ----- ----- ----- ----- -1.149 RESID 700 (K): ----- 0.834 ----- ----- ----- ----- RESID 705 (F): ----- 0.474 ----- -0.533 1.591 ----- RESID 706 (A): -3.537 0.089 ----- -0.462 -0.598 0.831 RESID 707 (I): -0.653 0.307 ----- -0.708 1.324 1.279 RESID 708 (S): 1.629 0.068 ----- 2.051 0.589 -0.553 RESID 709 (I): -4.433 0.285 ----- -1.891 0.661 -0.199 RESID 710 (K): 2.919 -0.228 ----- -1.018 -0.273 -0.869 RESID 711 (Y): 1.019 -0.326 ----- 3.018 0.211 -0.377 RESID 712 (N): 2.249 -0.377 ----- 0.252 -1.103 -1.637 RESID 713 (V): 3.305 -0.109 ----- -0.297 0.612 -0.560 RESID 714 (E): 2.055 -0.168 ----- 0.332 -0.857 -0.135 RESID 715 (V): -0.143 -0.469 ----- 0.585 -1.679 -0.377 RESID 716 (K): -0.216 -0.447 ----- -1.647 -1.220 -0.374 RESID 717 (H): -4.414 0.009 ----- -0.490 2.364 -0.433 RESID 718 (I): -1.280 0.175 ----- 1.745 2.840 1.367 RESID 719 (K): 3.246 ----- ----- ----- ----- 0.539 RESID 720 (I): ----- -0.079 ----- -0.126 -1.201 ----- RESID 721 (M): ----- -0.091 ----- -0.388 -1.279 ----- RESID 722 (T): -2.933 0.320 ----- -1.358 0.450 0.457 RESID 723 (A): -3.481 -0.263 ----- 0.042 0.671 -0.832 RESID 724 (E): -3.406 -0.359 ----- 1.651 -0.006 0.530 RESID 725 (G): -1.089 ----- ----- -0.076 ----- -0.189 RESID 726 (L): 1.332 -0.197 ----- -0.764 0.220 -0.050 RESID 727 (Y): 1.835 -0.587 ----- 0.746 -0.677 -0.742 RESID 728 (R): -1.319 0.219 ----- 0.158 0.944 -0.068 RESID 729 (I): -5.196 0.499 ----- 0.232 2.350 0.718 RESID 730 (T): -0.672 0.079 ----- -1.321 -0.554 0.349 RESID 731 (E): -7.350 -0.061 ----- -0.494 0.641 -0.210 RESID 732 (K): -1.254 -0.222 ----- 0.546 0.510 0.021 RESID 733 (K): -0.417 -0.423 ----- 0.884 -2.247 -1.298 RESID 734 (A): 6.631 0.338 ----- -2.397 2.996 -0.223 RESID 735 (F): -4.180 -0.054 ----- -0.171 0.057 -0.072 RESID 736 (R): -1.490 0.185 ----- -1.516 -0.760 0.007 RESID 737 (G): 0.338 ----- ----- 0.806 ----- -0.280 RESID 738 (L): -0.881 -0.438 ----- -1.242 0.443 -0.285 RESID 739 (T): -0.912 -0.279 ----- -0.419 -0.789 -0.389 RESID 740 (E): 1.240 -0.349 ----- 1.374 0.336 0.220 RESID 741 (L): 1.698 -0.755 ----- 2.284 0.244 -0.635 RESID 742 (V): -0.891 -0.434 ----- 0.147 0.823 -0.923 RESID 743 (E): -1.207 0.109 ----- 0.267 -0.133 -0.204 RESID 744 (F): -0.250 -0.531 ----- 2.474 -0.007 0.312 RESID 745 (Y): -0.493 0.597 ----- 3.764 0.034 -0.616 RESID 746 (Q): -0.128 0.486 ----- -0.771 1.897 0.278 RESID 747 (Q): 1.398 -0.014 ----- 0.066 0.878 -0.532 RESID 748 (N): -0.203 -0.001 ----- -0.125 2.569 0.089 RESID 749 (S): -8.186 -0.314 ----- -1.259 -0.634 -0.464 RESID 750 (L): -0.927 0.455 ----- -1.054 1.291 -0.855 RESID 751 (K): 3.351 0.127 ----- -0.720 0.892 0.175 RESID 752 (D): -3.812 -0.009 ----- -1.221 -0.247 -0.303 RESID 753 (C): -1.031 -0.343 ----- -2.378 -0.937 -1.022 RESID 754 (F): -2.441 0.377 ----- -3.688 1.410 -1.017 RESID 755 (K): -0.712 -0.122 ----- 0.378 0.628 -0.242 RESID 756 (S): -1.322 -0.046 ----- -0.259 -0.486 0.360 RESID 757 (L): 0.659 -0.270 ----- -3.239 0.687 -0.001 RESID 758 (D): -8.464 -0.366 ----- -1.005 -2.282 -1.771 RESID 759 (T): -1.161 0.275 ----- -0.703 -1.324 -0.130 RESID 760 (T): 1.320 0.143 ----- 1.056 -0.877 -0.443 RESID 761 (L): -4.542 0.123 ----- -0.848 -2.155 0.124 RESID 762 (Q): 4.443 0.133 ----- 1.751 1.911 -1.127 RESID 763 (F): 4.265 0.368 ----- -1.427 1.393 0.662 RESID 764 (P): ----- -0.906 ----- 0.899 0.175 ----- RESID 765 (F): -1.610 -0.090 ----- 0.502 0.064 -0.816 RESID 766 (K): 2.060 0.714 ----- -0.093 1.401 -0.697 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 91 Average Difference: 0.550 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 100 Average Difference: -0.019 +/- 0.372 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: 1.463 ppm Count: 94 Average Difference: 0.256 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 91 Average Difference: -0.256 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 91 Average Difference: 0.257 +/- 0.643 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.559 0.067 RESID 662 (H): CA 56.778 56.778 57.009 -0.231 RESID 662 (H): CB 31.154 31.154 30.181 0.973 RESID 663 (M): HA 4.393 4.393 4.469 -0.076 RESID 663 (M): CA 55.716 55.716 54.227 1.489 RESID 663 (M): CB 32.531 32.531 33.620 -1.089 RESID 664 (Q): N 121.461 121.461 119.530 1.931 RESID 664 (Q): HA 4.194 4.194 4.190 0.004 RESID 664 (Q): CA 56.303 56.303 56.761 -0.458 RESID 664 (Q): CB 29.487 29.487 28.772 0.715 RESID 664 (Q): H 8.347 8.347 8.286 0.061 RESID 665 (D): N 121.497 121.497 118.591 2.906 RESID 665 (D): HA 4.498 4.498 4.494 0.004 RESID 665 (D): CA 54.025 54.025 53.780 0.245 RESID 665 (D): CB 40.688 40.688 39.002 1.686 RESID 665 (D): H 8.265 8.265 8.106 0.159 RESID 666 (L): N 123.706 123.706 122.372 1.334 RESID 666 (L): HA 3.897 3.897 4.099 -0.202 RESID 666 (L): CA 55.680 55.680 55.248 0.432 RESID 666 (L): CB 40.822 40.822 41.564 -0.742 RESID 666 (L): H 8.092 8.092 7.500 0.592 RESID 667 (S): N 111.906 111.906 114.035 -2.129 RESID 667 (S): HA 4.138 4.138 4.277 -0.139 RESID 667 (S): CB 63.099 63.099 62.891 0.208 RESID 667 (S): H 7.959 7.959 8.289 -0.330 RESID 668 (V): N 114.510 114.510 114.223 0.287 RESID 668 (V): HA 3.809 3.809 3.742 0.067 RESID 668 (V): CA 62.152 62.152 63.185 -1.033 RESID 668 (V): CB 31.112 31.112 31.719 -0.607 RESID 668 (V): H 6.671 6.671 6.810 -0.139 RESID 669 (H): N 120.261 120.261 119.497 0.764 RESID 669 (H): HA 4.240 4.240 4.236 0.004 RESID 669 (H): CA 55.665 55.665 54.496 1.169 RESID 669 (H): CB 29.748 29.748 28.178 1.570 RESID 669 (H): H 7.210 7.210 7.456 -0.246 RESID 670 (L): N 123.545 123.545 125.855 -2.310 RESID 670 (L): HA 3.874 3.874 3.934 -0.060 RESID 670 (L): CA 56.523 56.523 57.237 -0.714 RESID 670 (L): CB 41.324 41.324 42.011 -0.688 RESID 670 (L): H 9.109 9.109 8.610 0.499 RESID 671 (W): N 107.363 107.363 111.708 -4.345 RESID 671 (W): HA 4.707 4.707 4.635 0.072 RESID 671 (W): CA 53.017 53.017 54.913 -1.896 RESID 671 (W): CB 32.982 32.982 28.237 4.745 RESID 671 (W): H 6.363 6.363 6.626 -0.263 RESID 672 (Y): N 122.656 122.656 123.103 -0.447 RESID 672 (Y): HA 5.119 5.119 4.942 0.177 RESID 672 (Y): CA 59.397 59.397 59.151 0.246 RESID 672 (Y): CB 38.439 38.439 38.062 0.377 RESID 672 (Y): H 7.470 7.470 8.221 -0.751 RESID 673 (A): N 129.734 129.734 129.695 0.039 RESID 673 (A): HA 4.564 4.564 4.580 -0.016 RESID 673 (A): CA 51.387 51.387 51.109 0.278 RESID 673 (A): CB 22.093 22.093 19.849 2.244 RESID 673 (A): H 9.121 9.121 9.039 0.082 RESID 674 (G): N 103.472 103.472 109.075 -5.603 RESID 674 (G): CA 44.938 44.938 47.687 -2.749 RESID 674 (G): H 5.211 5.211 7.277 -2.066 RESID 675 (P): HA 5.039 5.039 4.416 0.623 RESID 675 (P): CA 62.400 62.400 63.270 -0.870 RESID 675 (P): CB 30.129 30.129 31.944 -1.815 RESID 676 (M): N 126.281 126.281 120.455 5.826 RESID 676 (M): HA 4.179 4.179 4.299 -0.120 RESID 676 (M): CA 56.351 56.351 54.908 1.443 RESID 676 (M): CB 35.743 35.743 33.347 2.396 RESID 676 (M): H 8.089 8.089 8.472 -0.383 RESID 677 (E): N 126.079 126.079 125.494 0.585 RESID 677 (E): HA 4.341 4.341 4.528 -0.187 RESID 677 (E): CA 55.731 55.731 55.416 0.315 RESID 677 (E): CB 30.559 30.559 31.417 -0.858 RESID 677 (E): H 8.747 8.747 8.719 0.028 RESID 678 (R): N 124.055 124.055 120.629 3.426 RESID 678 (R): HA 3.251 3.251 3.658 -0.407 RESID 678 (R): CA 60.814 60.814 59.606 1.208 RESID 678 (R): CB 29.983 29.983 29.329 0.654 RESID 678 (R): H 9.104 9.104 8.644 0.460 RESID 679 (A): N 118.664 118.664 119.656 -0.992 RESID 679 (A): HA 4.006 4.006 4.319 -0.313 RESID 679 (A): CA 55.179 55.179 54.985 0.194 RESID 679 (A): CB 18.103 18.103 18.111 -0.008 RESID 679 (A): H 8.714 8.714 8.035 0.679 RESID 680 (G): N 106.394 106.394 106.759 -0.365 RESID 680 (G): CA 46.816 46.816 46.569 0.247 RESID 680 (G): H 7.243 7.243 8.366 -1.123 RESID 681 (A): N 124.684 124.684 124.532 0.152 RESID 681 (A): HA 3.963 3.963 3.872 0.091 RESID 681 (A): CA 54.544 54.544 54.901 -0.357 RESID 681 (A): CB 18.889 18.889 18.247 0.642 RESID 681 (A): H 7.596 7.596 8.484 -0.888 RESID 682 (E): N 115.855 115.855 118.575 -2.720 RESID 682 (E): HA 3.727 3.727 4.023 -0.296 RESID 682 (E): CA 60.292 60.292 59.189 1.103 RESID 682 (E): CB 28.244 28.244 29.282 -1.038 RESID 682 (E): H 8.235 8.235 8.658 -0.423 RESID 683 (S): N 112.970 112.970 115.198 -2.228 RESID 683 (S): HA 4.185 4.185 4.230 -0.045 RESID 683 (S): CB 62.858 62.858 62.949 -0.091 RESID 683 (S): H 7.761 7.761 8.569 -0.808 RESID 684 (I): N 119.799 119.799 119.563 0.236 RESID 684 (I): HA 3.937 3.937 4.031 -0.094 RESID 684 (I): CA 63.728 63.728 64.196 -0.468 RESID 684 (I): CB 38.472 38.472 38.694 -0.222 RESID 684 (I): H 7.537 7.537 7.409 0.128 RESID 685 (L): N 117.098 117.098 121.323 -4.225 RESID 685 (L): HA 4.145 4.145 3.996 0.149 RESID 685 (L): CA 55.314 55.314 58.522 -3.208 RESID 685 (L): CB 43.547 43.547 41.215 2.332 RESID 685 (L): H 7.456 7.456 8.655 -1.199 RESID 686 (A): N 121.254 121.254 121.930 -0.676 RESID 686 (A): HA 3.717 3.717 3.958 -0.241 RESID 686 (A): CA 56.446 56.446 55.641 0.805 RESID 686 (A): CB 18.792 18.792 18.065 0.727 RESID 686 (A): H 7.567 7.567 9.001 -1.434 RESID 687 (N): N 112.860 112.860 117.180 -4.320 RESID 687 (N): HA 4.972 4.972 4.588 0.384 RESID 687 (N): CA 52.045 52.045 54.632 -2.587 RESID 687 (N): CB 38.406 38.406 39.210 -0.804 RESID 687 (N): H 8.476 8.476 7.838 0.638 RESID 688 (R): N 117.676 117.676 119.562 -1.886 RESID 688 (R): HA 4.595 4.595 4.405 0.190 RESID 688 (R): CA 52.016 52.016 56.192 -4.176 RESID 688 (R): CB 29.096 29.096 31.347 -2.251 RESID 688 (R): H 7.283 7.283 8.244 -0.961 RESID 689 (S): N 114.481 114.481 113.559 0.922 RESID 689 (S): HA 4.345 4.345 4.466 -0.121 RESID 689 (S): CA 58.465 58.465 58.314 0.151 RESID 689 (S): CB 64.373 64.373 64.154 0.219 RESID 689 (S): H 8.444 8.444 8.601 -0.157 RESID 690 (D): N 125.581 125.581 122.515 3.066 RESID 690 (D): HA 4.453 4.453 4.360 0.093 RESID 690 (D): CA 56.303 56.303 56.979 -0.676 RESID 690 (D): CB 40.748 40.748 40.801 -0.053 RESID 690 (D): H 8.959 8.959 8.708 0.251 RESID 691 (G): N 108.240 108.240 113.815 -5.575 RESID 691 (G): CA 45.159 45.159 44.751 0.408 RESID 691 (G): H 9.595 9.595 8.982 0.613 RESID 692 (T): N 120.797 120.797 121.008 -0.211 RESID 692 (T): HA 5.816 5.816 4.852 0.964 RESID 692 (T): CA 63.419 63.419 65.695 -2.276 RESID 692 (T): CB 67.888 67.888 69.366 -1.478 RESID 692 (T): H 8.243 8.243 7.957 0.286 RESID 693 (F): N 124.100 124.100 122.759 1.341 RESID 693 (F): HA 6.022 6.022 5.916 0.106 RESID 693 (F): CA 55.149 55.149 55.335 -0.186 RESID 693 (F): CB 45.023 45.023 42.904 2.119 RESID 693 (F): H 8.981 8.981 9.289 -0.308 RESID 694 (L): N 115.868 115.868 113.203 2.665 RESID 694 (L): HA 5.092 5.092 5.279 -0.187 RESID 694 (L): CA 53.134 53.134 54.942 -1.808 RESID 694 (L): CB 47.132 47.132 44.824 2.308 RESID 694 (L): H 9.078 9.078 9.025 0.053 RESID 695 (V): N 120.878 120.878 118.412 2.466 RESID 695 (V): HA 5.267 5.267 5.220 0.047 RESID 695 (V): CA 61.052 61.052 61.524 -0.472 RESID 695 (V): CB 34.126 34.126 35.884 -1.758 RESID 695 (V): H 9.186 9.186 9.471 -0.285 RESID 696 (R): N 122.571 122.571 126.042 -3.471 RESID 696 (R): HA 5.309 5.309 5.023 0.286 RESID 696 (R): CA 51.608 51.608 54.189 -2.581 RESID 696 (R): CB 33.983 33.983 33.901 0.082 RESID 696 (R): H 9.578 9.578 9.401 0.177 RESID 697 (Q): N 124.563 124.563 119.021 5.542 RESID 697 (Q): H 7.978 7.978 8.516 -0.538 RESID 700 (K): HA 4.565 4.565 3.975 0.590 RESID 705 (F): HA 5.578 5.578 4.979 0.599 RESID 705 (F): CA 56.172 56.172 57.497 -1.325 RESID 705 (F): CB 44.939 44.939 44.433 0.506 RESID 706 (A): N 120.633 120.633 121.310 -0.677 RESID 706 (A): HA 5.298 5.298 5.247 0.051 RESID 706 (A): CA 51.199 51.199 52.081 -0.882 RESID 706 (A): CB 22.244 22.244 22.484 -0.240 RESID 706 (A): H 9.443 9.443 8.828 0.615 RESID 707 (I): N 120.657 120.657 121.897 -1.240 RESID 707 (I): HA 5.046 5.046 4.966 0.080 RESID 707 (I): CA 60.110 60.110 60.111 -0.001 RESID 707 (I): CB 41.247 41.247 40.347 0.900 RESID 707 (I): H 9.539 9.539 8.620 0.919 RESID 708 (S): N 123.520 123.520 122.100 1.420 RESID 708 (S): HA 5.572 5.572 5.239 0.333 RESID 708 (S): CA 58.172 58.172 57.677 0.495 RESID 708 (S): CB 65.215 65.215 64.503 0.712 RESID 708 (S): H 8.974 8.974 9.503 -0.529 RESID 709 (I): N 122.341 122.341 125.247 -2.906 RESID 709 (I): HA 5.199 5.199 4.862 0.337 RESID 709 (I): CA 57.953 57.953 59.854 -1.901 RESID 709 (I): CB 42.742 42.742 42.029 0.713 RESID 709 (I): H 8.967 8.967 8.977 -0.010 RESID 710 (K): N 129.170 129.170 126.367 2.803 RESID 710 (K): HA 4.652 4.652 4.904 -0.252 RESID 710 (K): CA 54.455 54.455 55.353 -0.898 RESID 710 (K): CB 33.131 33.131 33.140 -0.009 RESID 710 (K): H 8.526 8.526 9.390 -0.864 RESID 711 (Y): N 129.258 129.258 128.318 0.940 RESID 711 (Y): HA 4.423 4.423 4.821 -0.398 RESID 711 (Y): CA 59.607 59.607 56.679 2.928 RESID 711 (Y): CB 40.762 40.762 41.331 -0.569 RESID 711 (Y): H 9.101 9.101 9.592 -0.491 RESID 712 (N): N 128.098 128.098 127.373 0.725 RESID 712 (N): HA 4.038 4.038 4.560 -0.522 RESID 712 (N): CA 54.240 54.240 54.595 -0.355 RESID 712 (N): CB 36.737 36.737 37.733 -0.996 RESID 712 (N): H 8.922 8.922 10.420 -1.498 RESID 713 (V): N 114.027 114.027 110.687 3.340 RESID 713 (V): HA 3.607 3.607 3.699 -0.092 RESID 713 (V): CA 63.957 63.957 64.563 -0.606 RESID 713 (V): CB 31.371 31.371 30.760 0.611 RESID 713 (V): H 8.642 8.642 9.244 -0.602 RESID 714 (E): N 119.360 119.360 117.337 2.023 RESID 714 (E): HA 4.519 4.519 4.732 -0.213 RESID 714 (E): CA 54.795 54.795 54.904 -0.109 RESID 714 (E): CB 33.523 33.523 34.264 -0.741 RESID 714 (E): H 7.630 7.630 7.269 0.361 RESID 715 (V): N 120.212 120.212 120.730 -0.518 RESID 715 (V): HA 4.358 4.358 4.912 -0.554 RESID 715 (V): CA 61.662 61.662 61.017 0.645 RESID 715 (V): CB 31.963 31.963 33.584 -1.621 RESID 715 (V): H 8.328 8.328 8.596 -0.268 RESID 716 (K): N 125.947 125.947 126.424 -0.477 RESID 716 (K): HA 4.309 4.309 4.659 -0.350 RESID 716 (K): CA 52.971 52.971 54.755 -1.784 RESID 716 (K): CB 34.121 34.121 34.108 0.013 RESID 716 (K): H 8.765 8.765 9.170 -0.405 RESID 717 (H): N 118.931 118.931 126.299 -7.368 RESID 717 (H): HA 5.655 5.655 5.515 0.140 RESID 717 (H): CA 54.412 54.412 54.946 -0.534 RESID 717 (H): CB 34.050 34.050 30.093 3.957 RESID 717 (H): H 8.353 8.353 8.807 -0.454 RESID 718 (I): N 125.077 125.077 126.764 -1.687 RESID 718 (I): HA 4.460 4.460 4.342 0.118 RESID 718 (I): CA 59.723 59.723 58.910 0.813 RESID 718 (I): CB 42.756 42.756 40.143 2.613 RESID 718 (I): H 9.803 9.803 8.865 0.938 RESID 719 (K): N 129.076 129.076 125.729 3.347 RESID 719 (K): H 9.011 9.011 8.478 0.533 RESID 720 (I): HA 4.437 4.437 4.634 -0.197 RESID 720 (I): CA 60.639 60.639 60.500 0.139 RESID 720 (I): CB 38.204 38.204 40.211 -2.007 RESID 721 (M): HA 4.645 4.645 4.935 -0.290 RESID 721 (M): CA 55.188 55.188 54.621 0.567 RESID 721 (M): CB 34.335 34.335 36.336 -2.001 RESID 722 (T): N 112.877 112.877 113.263 -0.386 RESID 722 (T): HA 5.052 5.052 4.771 0.281 RESID 722 (T): CA 59.653 59.653 59.923 -0.270 RESID 722 (T): CB 70.455 70.455 70.814 -0.359 RESID 722 (T): H 8.551 8.551 8.275 0.276 RESID 723 (A): N 125.685 125.685 122.303 3.382 RESID 723 (A): HA 4.291 4.291 4.424 -0.133 RESID 723 (A): CA 52.937 52.937 52.344 0.593 RESID 723 (A): CB 20.204 20.204 20.076 0.129 RESID 723 (A): H 7.653 7.653 7.847 -0.194 RESID 724 (E): N 119.015 119.015 120.996 -1.981 RESID 724 (E): HA 3.844 3.844 3.946 -0.102 RESID 724 (E): CA 56.983 56.983 57.681 -0.698 RESID 724 (E): CB 27.491 27.491 27.119 0.372 RESID 724 (E): H 9.128 9.128 9.151 -0.023 RESID 725 (G): N 105.451 105.451 102.830 2.621 RESID 725 (G): CA 45.605 45.605 44.881 0.724 RESID 725 (G): H 8.327 8.327 8.227 0.100 RESID 726 (L): N 119.657 119.657 120.166 -0.509 RESID 726 (L): HA 4.896 4.896 4.863 0.033 RESID 726 (L): CA 53.042 53.042 54.882 -1.840 RESID 726 (L): CB 44.321 44.321 43.505 0.816 RESID 726 (L): H 7.327 7.327 8.140 -0.813 RESID 727 (Y): N 120.023 120.023 117.368 2.655 RESID 727 (Y): HA 5.072 5.072 5.683 -0.611 RESID 727 (Y): CA 57.129 57.129 56.470 0.659 RESID 727 (Y): CB 40.985 40.985 41.794 -0.809 RESID 727 (Y): H 9.042 9.042 9.613 -0.571 RESID 728 (R): N 118.994 118.994 119.898 -0.904 RESID 728 (R): HA 5.158 5.158 4.947 0.211 RESID 728 (R): CA 55.679 55.679 55.612 0.067 RESID 728 (R): CB 33.960 33.960 33.009 0.951 RESID 728 (R): H 8.972 8.972 9.243 -0.271 RESID 729 (I): N 113.700 113.700 119.300 -5.600 RESID 729 (I): HA 4.863 4.863 4.414 0.449 RESID 729 (I): CA 61.842 61.842 61.661 0.181 RESID 729 (I): CB 39.840 39.840 37.612 2.228 RESID 729 (I): H 9.669 9.669 8.928 0.741 RESID 730 (T): N 113.976 113.976 113.962 0.014 RESID 730 (T): HA 4.645 4.645 4.462 0.183 RESID 730 (T): CA 59.136 59.136 59.627 -0.491 RESID 730 (T): CB 70.647 70.647 70.400 0.247 RESID 730 (T): H 8.034 8.034 7.573 0.461 RESID 731 (E): N 120.630 120.630 126.825 -6.195 RESID 731 (E): HA 3.945 3.945 4.195 -0.250 RESID 731 (E): CA 58.559 58.559 58.674 -0.115 RESID 731 (E): CB 29.531 29.531 28.457 1.073 RESID 731 (E): H 8.713 8.713 9.009 -0.296 RESID 732 (K): N 114.912 114.912 116.909 -1.997 RESID 732 (K): HA 4.026 4.026 4.355 -0.329 RESID 732 (K): CA 57.421 57.421 56.212 1.209 RESID 732 (K): CB 33.066 33.066 33.414 -0.348 RESID 732 (K): H 7.920 7.920 7.567 0.353 RESID 733 (K): N 118.992 118.992 119.410 -0.418 RESID 733 (K): HA 4.194 4.194 4.617 -0.423 RESID 733 (K): CA 55.184 55.184 54.917 0.267 RESID 733 (K): CB 34.592 34.592 36.241 -1.649 RESID 733 (K): H 6.907 6.907 8.093 -1.186 RESID 734 (A): N 127.126 127.126 121.021 6.105 RESID 734 (A): HA 4.963 4.963 4.739 0.224 RESID 734 (A): CA 50.034 50.034 52.337 -2.303 RESID 734 (A): CB 23.130 23.130 20.416 2.714 RESID 734 (A): H 8.011 8.011 8.364 -0.353 RESID 735 (F): N 116.985 116.985 121.363 -4.378 RESID 735 (F): HA 4.757 4.757 4.819 -0.062 RESID 735 (F): CA 56.854 56.854 57.151 -0.297 RESID 735 (F): CB 43.677 43.677 43.687 -0.010 RESID 735 (F): H 9.112 9.112 9.318 -0.206 RESID 736 (R): N 119.495 119.495 120.242 -0.747 RESID 736 (R): HA 4.501 4.501 4.271 0.230 RESID 736 (R): CA 56.994 56.994 58.192 -1.198 RESID 736 (R): CB 30.134 30.134 31.092 -0.958 RESID 736 (R): H 9.105 9.105 8.901 0.204 RESID 737 (G): N 104.035 104.035 102.613 1.422 RESID 737 (G): CA 44.803 44.803 43.235 1.568 RESID 737 (G): H 7.145 7.145 7.388 -0.243 RESID 738 (L): N 120.978 120.978 122.763 -1.785 RESID 738 (L): HA 3.375 3.375 3.692 -0.317 RESID 738 (L): CA 57.113 57.113 58.148 -1.035 RESID 738 (L): CB 42.102 42.102 41.472 0.630 RESID 738 (L): H 7.856 7.856 8.058 -0.202 RESID 739 (T): N 112.335 112.335 113.265 -0.930 RESID 739 (T): HA 3.575 3.575 3.974 -0.399 RESID 739 (T): CA 66.466 66.466 66.635 -0.169 RESID 739 (T): CB 67.415 67.415 68.239 -0.824 RESID 739 (T): H 8.128 8.128 8.430 -0.302 RESID 740 (E): N 121.095 121.095 120.094 1.001 RESID 740 (E): HA 3.825 3.825 4.189 -0.364 RESID 740 (E): CA 60.108 60.108 58.351 1.757 RESID 740 (E): CB 29.568 29.568 29.430 0.138 RESID 740 (E): H 8.132 8.132 7.888 0.244 RESID 741 (L): N 121.776 121.776 120.553 1.223 RESID 741 (L): HA 2.008 2.008 2.504 -0.496 RESID 741 (L): CA 58.593 58.593 55.955 2.638 RESID 741 (L): CB 41.953 41.953 41.737 0.216 RESID 741 (L): H 6.767 6.767 7.381 -0.614 RESID 742 (V): N 119.301 119.301 119.489 -0.188 RESID 742 (V): HA 2.721 2.721 3.006 -0.285 RESID 742 (V): CA 66.924 66.924 66.780 0.144 RESID 742 (V): CB 31.237 31.237 31.009 0.228 RESID 742 (V): H 7.691 7.691 8.469 -0.778 RESID 743 (E): N 116.248 116.248 117.835 -1.587 RESID 743 (E): HA 4.054 4.054 3.960 0.094 RESID 743 (E): CA 59.061 59.061 58.829 0.232 RESID 743 (E): CB 29.409 29.409 29.298 0.111 RESID 743 (E): H 8.176 8.176 7.753 0.423 RESID 744 (F): N 119.391 119.391 118.047 1.344 RESID 744 (F): HA 3.894 3.894 4.421 -0.527 RESID 744 (F): CA 62.586 62.586 59.398 3.188 RESID 744 (F): CB 39.875 39.875 39.865 0.010 RESID 744 (F): H 7.567 7.567 7.722 -0.155 RESID 745 (Y): N 117.678 117.678 118.368 -0.690 RESID 745 (Y): HA 4.979 4.979 4.363 0.616 RESID 745 (Y): CA 60.938 60.938 57.081 3.857 RESID 745 (Y): CB 36.848 36.848 36.993 -0.145 RESID 745 (Y): H 7.527 7.527 7.439 0.088 RESID 746 (Q): N 118.450 118.450 118.232 0.218 RESID 746 (Q): HA 4.331 4.331 3.819 0.512 RESID 746 (Q): CA 58.212 58.212 59.080 -0.868 RESID 746 (Q): CB 30.218 30.218 28.311 1.907 RESID 746 (Q): H 7.884 7.884 7.648 0.236 RESID 747 (Q): N 114.603 114.603 113.944 0.659 RESID 747 (Q): HA 4.261 4.261 4.169 0.092 RESID 747 (Q): CA 55.356 55.356 55.667 -0.311 RESID 747 (Q): CB 30.837 30.837 29.509 1.328 RESID 747 (Q): H 6.870 6.870 7.392 -0.522 RESID 748 (N): N 119.068 119.068 119.958 -0.890 RESID 748 (N): HA 4.452 4.452 4.620 -0.168 RESID 748 (N): CA 52.094 52.094 52.213 -0.119 RESID 748 (N): CB 41.310 41.310 39.201 2.109 RESID 748 (N): H 7.448 7.448 7.371 0.077 RESID 749 (S): N 111.498 111.498 118.509 -7.011 RESID 749 (S): HA 3.732 3.732 4.123 -0.391 RESID 749 (S): CA 58.103 58.103 59.265 -1.162 RESID 749 (S): CB 62.795 62.795 63.483 -0.688 RESID 749 (S): H 8.194 8.194 8.738 -0.544 RESID 750 (L): N 126.044 126.044 127.762 -1.718 RESID 750 (L): HA 4.173 4.173 3.454 0.719 RESID 750 (L): CA 57.145 57.145 58.215 -1.070 RESID 750 (L): CB 42.533 42.533 41.081 1.452 RESID 750 (L): H 8.367 8.367 9.241 -0.874 RESID 751 (K): N 121.037 121.037 117.312 3.725 RESID 751 (K): HA 4.225 4.225 4.142 0.083 RESID 751 (K): CA 57.833 57.833 58.495 -0.662 RESID 751 (K): CB 32.158 32.158 31.322 0.836 RESID 751 (K): H 8.329 8.329 8.169 0.160 RESID 752 (D): N 116.351 116.351 119.614 -3.263 RESID 752 (D): HA 4.387 4.387 4.390 -0.003 RESID 752 (D): CA 55.980 55.980 56.844 -0.864 RESID 752 (D): CB 41.000 41.000 41.359 -0.359 RESID 752 (D): H 7.246 7.246 7.640 -0.394 RESID 753 (C): N 115.599 115.599 116.553 -0.954 RESID 753 (C): HA 4.258 4.258 4.516 -0.258 RESID 753 (C): CA 59.020 59.020 61.680 -2.660 RESID 753 (C): CB 29.603 29.603 30.532 -0.929 RESID 753 (C): H 7.923 7.923 8.350 -0.427 RESID 754 (F): N 118.650 118.650 119.897 -1.247 RESID 754 (F): HA 4.703 4.703 4.258 0.445 RESID 754 (F): CA 56.359 56.359 59.617 -3.258 RESID 754 (F): CB 40.918 40.918 39.374 1.544 RESID 754 (F): H 8.064 8.064 8.888 -0.824 RESID 755 (K): N 122.591 122.591 123.291 -0.700 RESID 755 (K): HA 4.128 4.128 4.214 -0.086 RESID 755 (K): CA 58.951 58.951 58.612 0.339 RESID 755 (K): CB 32.380 32.380 31.811 0.570 RESID 755 (K): H 8.362 8.362 8.577 -0.215 RESID 756 (S): N 112.333 112.333 113.477 -1.144 RESID 756 (S): HA 4.287 4.287 4.319 -0.032 RESID 756 (S): CA 58.835 58.835 58.869 -0.034 RESID 756 (S): CB 63.096 63.096 63.619 -0.523 RESID 756 (S): H 8.399 8.399 7.953 0.446 RESID 757 (L): N 125.918 125.918 126.065 -0.147 RESID 757 (L): HA 3.909 3.909 4.157 -0.248 RESID 757 (L): CA 52.643 52.643 56.088 -3.445 RESID 757 (L): CB 41.585 41.585 41.447 0.138 RESID 757 (L): H 7.866 7.866 7.810 0.056 RESID 758 (D): N 119.829 119.829 124.226 -4.397 RESID 758 (D): HA 4.488 4.488 4.807 -0.319 RESID 758 (D): CA 51.833 51.833 53.046 -1.213 RESID 758 (D): CB 38.692 38.692 41.112 -2.420 RESID 758 (D): H 6.624 6.624 8.309 -1.685 RESID 759 (T): N 115.684 115.684 116.267 -0.583 RESID 759 (T): HA 4.620 4.620 4.375 0.245 RESID 759 (T): CA 59.935 59.935 60.891 -0.955 RESID 759 (T): CB 68.841 68.841 69.741 -0.900 RESID 759 (T): H 7.530 7.530 7.595 -0.065 RESID 760 (T): N 113.912 113.912 113.004 0.908 RESID 760 (T): HA 4.521 4.521 4.398 0.123 RESID 760 (T): CA 60.598 60.598 59.737 0.861 RESID 760 (T): CB 70.926 70.926 71.661 -0.735 RESID 760 (T): H 7.484 7.484 7.993 -0.509 RESID 761 (L): N 117.851 117.851 122.289 -4.438 RESID 761 (L): HA 3.487 3.487 3.695 -0.208 RESID 761 (L): CA 53.645 53.645 54.412 -0.767 RESID 761 (L): CB 36.221 36.221 38.608 -2.387 RESID 761 (L): H 8.215 8.215 7.997 0.218 RESID 762 (Q): N 125.685 125.685 122.775 2.910 RESID 762 (Q): HA 3.885 3.885 3.743 0.142 RESID 762 (Q): CA 59.688 59.688 57.943 1.745 RESID 762 (Q): CB 30.738 30.738 28.895 1.843 RESID 762 (Q): H 7.062 7.062 7.887 -0.825 RESID 763 (F): N 115.488 115.488 111.497 3.991 RESID 763 (F): HA 5.507 5.507 5.174 0.333 RESID 763 (F): CA 53.076 53.076 54.542 -1.466 RESID 763 (F): CB 40.964 40.964 39.006 1.958 RESID 763 (F): H 7.908 7.908 7.255 0.653 RESID 764 (P): HA 3.585 3.585 4.389 -0.804 RESID 764 (P): CA 62.683 62.683 61.889 0.794 RESID 764 (P): CB 32.426 32.426 32.303 0.122 RESID 765 (F): N 120.710 120.710 121.912 -1.202 RESID 765 (F): HA 4.102 4.102 4.254 -0.152 RESID 765 (F): CA 60.580 60.580 59.882 0.698 RESID 765 (F): CB 38.308 38.308 38.403 -0.095 RESID 765 (F): H 8.268 8.268 9.069 -0.801 RESID 766 (K): N 119.510 119.510 117.982 1.528 RESID 766 (K): HA 3.914 3.914 3.254 0.660 RESID 766 (K): CA 56.842 56.842 56.988 -0.146 RESID 766 (K): CB 32.776 32.776 31.687 1.089 RESID 766 (K): H 6.766 6.766 7.494 -0.728 N HA C CA CB H RESID 663 (M): ----- -0.076 ----- 1.489 -1.089 ----- RESID 664 (Q): 1.931 0.004 ----- -0.458 0.715 0.061 RESID 665 (D): 2.906 0.004 ----- 0.245 1.686 0.159 RESID 666 (L): 1.334 -0.202 ----- 0.432 -0.742 0.592 RESID 667 (S): -2.129 -0.139 ----- ----- 0.208 -0.330 RESID 668 (V): 0.287 0.067 ----- -1.033 -0.607 -0.139 RESID 669 (H): 0.764 0.004 ----- 1.169 1.570 -0.246 RESID 670 (L): -2.310 -0.060 ----- -0.714 -0.688 0.499 RESID 671 (W): -4.345 0.072 ----- -1.896 4.745 -0.263 RESID 672 (Y): -0.447 0.177 ----- 0.246 0.377 -0.751 RESID 673 (A): 0.039 -0.016 ----- 0.278 2.244 0.082 RESID 674 (G): -5.603 ----- ----- -2.749 ----- -2.066 RESID 675 (P): ----- 0.623 ----- -0.870 -1.815 ----- RESID 676 (M): 5.826 -0.120 ----- 1.443 2.396 -0.383 RESID 677 (E): 0.585 -0.187 ----- 0.315 -0.858 0.028 RESID 678 (R): 3.426 -0.407 ----- 1.208 0.654 0.460 RESID 679 (A): -0.992 -0.313 ----- 0.194 -0.008 0.679 RESID 680 (G): -0.365 ----- ----- 0.247 ----- -1.123 RESID 681 (A): 0.152 0.091 ----- -0.357 0.642 -0.888 RESID 682 (E): -2.720 -0.296 ----- 1.103 -1.038 -0.423 RESID 683 (S): -2.228 -0.045 ----- ----- -0.091 -0.808 RESID 684 (I): 0.236 -0.094 ----- -0.468 -0.222 0.128 RESID 685 (L): -4.225 0.149 ----- -3.208 2.332 -1.199 RESID 686 (A): -0.676 -0.241 ----- 0.805 0.727 -1.434 RESID 687 (N): -4.320 0.384 ----- -2.587 -0.804 0.638 RESID 688 (R): -1.886 0.190 ----- -4.176 -2.251 -0.961 RESID 689 (S): 0.922 -0.121 ----- 0.151 0.219 -0.157 RESID 690 (D): 3.066 0.093 ----- -0.676 -0.053 0.251 RESID 691 (G): -5.575 ----- ----- 0.408 ----- 0.613 RESID 692 (T): -0.211 0.964 ----- -2.276 -1.478 0.286 RESID 693 (F): 1.341 0.106 ----- -0.186 2.119 -0.308 RESID 694 (L): 2.665 -0.187 ----- -1.808 2.308 0.053 RESID 695 (V): 2.466 0.047 ----- -0.472 -1.758 -0.285 RESID 696 (R): -3.471 0.286 ----- -2.581 0.082 0.177 RESID 697 (Q): 5.542 ----- ----- ----- ----- -0.538 RESID 700 (K): ----- 0.590 ----- ----- ----- ----- RESID 705 (F): ----- 0.599 ----- -1.325 0.506 ----- RESID 706 (A): -0.677 0.051 ----- -0.882 -0.240 0.615 RESID 707 (I): -1.240 0.080 ----- -0.001 0.900 0.919 RESID 708 (S): 1.420 0.333 ----- 0.495 0.712 -0.529 RESID 709 (I): -2.906 0.337 ----- -1.901 0.713 -0.010 RESID 710 (K): 2.803 -0.252 ----- -0.898 -0.009 -0.864 RESID 711 (Y): 0.940 -0.398 ----- 2.928 -0.569 -0.491 RESID 712 (N): 0.725 -0.522 ----- -0.355 -0.996 -1.498 RESID 713 (V): 3.340 -0.092 ----- -0.606 0.611 -0.602 RESID 714 (E): 2.023 -0.213 ----- -0.109 -0.741 0.361 RESID 715 (V): -0.518 -0.554 ----- 0.645 -1.621 -0.268 RESID 716 (K): -0.477 -0.350 ----- -1.784 0.013 -0.405 RESID 717 (H): -7.368 0.140 ----- -0.534 3.957 -0.454 RESID 718 (I): -1.687 0.118 ----- 0.813 2.613 0.938 RESID 719 (K): 3.347 ----- ----- ----- ----- 0.533 RESID 720 (I): ----- -0.197 ----- 0.139 -2.007 ----- RESID 721 (M): ----- -0.290 ----- 0.567 -2.001 ----- RESID 722 (T): -0.386 0.281 ----- -0.270 -0.359 0.276 RESID 723 (A): 3.382 -0.133 ----- 0.593 0.129 -0.194 RESID 724 (E): -1.981 -0.102 ----- -0.698 0.372 -0.023 RESID 725 (G): 2.621 ----- ----- 0.724 ----- 0.100 RESID 726 (L): -0.509 0.033 ----- -1.840 0.816 -0.813 RESID 727 (Y): 2.655 -0.611 ----- 0.659 -0.809 -0.571 RESID 728 (R): -0.904 0.211 ----- 0.067 0.951 -0.271 RESID 729 (I): -5.600 0.449 ----- 0.181 2.228 0.741 RESID 730 (T): 0.014 0.183 ----- -0.491 0.247 0.461 RESID 731 (E): -6.195 -0.250 ----- -0.115 1.073 -0.296 RESID 732 (K): -1.997 -0.329 ----- 1.209 -0.348 0.353 RESID 733 (K): -0.418 -0.423 ----- 0.267 -1.649 -1.186 RESID 734 (A): 6.105 0.224 ----- -2.303 2.714 -0.353 RESID 735 (F): -4.378 -0.062 ----- -0.297 -0.010 -0.206 RESID 736 (R): -0.747 0.230 ----- -1.198 -0.958 0.204 RESID 737 (G): 1.422 ----- ----- 1.568 ----- -0.243 RESID 738 (L): -1.785 -0.317 ----- -1.035 0.630 -0.202 RESID 739 (T): -0.930 -0.399 ----- -0.169 -0.824 -0.302 RESID 740 (E): 1.001 -0.364 ----- 1.757 0.138 0.244 RESID 741 (L): 1.223 -0.496 ----- 2.638 0.216 -0.614 RESID 742 (V): -0.188 -0.285 ----- 0.144 0.228 -0.778 RESID 743 (E): -1.587 0.094 ----- 0.232 0.111 0.423 RESID 744 (F): 1.344 -0.527 ----- 3.188 0.010 -0.155 RESID 745 (Y): -0.690 0.616 ----- 3.857 -0.145 0.088 RESID 746 (Q): 0.218 0.512 ----- -0.868 1.907 0.236 RESID 747 (Q): 0.659 0.092 ----- -0.311 1.328 -0.522 RESID 748 (N): -0.890 -0.168 ----- -0.119 2.109 0.077 RESID 749 (S): -7.011 -0.391 ----- -1.162 -0.688 -0.544 RESID 750 (L): -1.718 0.719 ----- -1.070 1.452 -0.874 RESID 751 (K): 3.725 0.083 ----- -0.662 0.836 0.160 RESID 752 (D): -3.263 -0.003 ----- -0.864 -0.359 -0.394 RESID 753 (C): -0.954 -0.258 ----- -2.660 -0.929 -0.427 RESID 754 (F): -1.247 0.445 ----- -3.258 1.544 -0.824 RESID 755 (K): -0.700 -0.086 ----- 0.339 0.570 -0.215 RESID 756 (S): -1.144 -0.032 ----- -0.034 -0.523 0.446 RESID 757 (L): -0.147 -0.248 ----- -3.445 0.138 0.056 RESID 758 (D): -4.397 -0.319 ----- -1.213 -2.420 -1.685 RESID 759 (T): -0.583 0.245 ----- -0.955 -0.900 -0.065 RESID 760 (T): 0.908 0.123 ----- 0.861 -0.735 -0.509 RESID 761 (L): -4.438 -0.208 ----- -0.767 -2.387 0.218 RESID 762 (Q): 2.910 0.142 ----- 1.745 1.843 -0.825 RESID 763 (F): 3.991 0.333 ----- -1.466 1.958 0.653 RESID 764 (P): ----- -0.804 ----- 0.794 0.122 ----- RESID 765 (F): -1.202 -0.152 ----- 0.698 -0.095 -0.801 RESID 766 (K): 1.528 0.660 ----- -0.146 1.089 -0.728 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 91 Average Difference: 0.336 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 100 Average Difference: -0.022 +/- 0.352 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: 1.430 ppm Count: 94 Average Difference: 0.274 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 91 Average Difference: -0.252 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 91 Average Difference: 0.211 +/- 0.591 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 662 (H): HA 4.626 4.626 4.393 0.233 RESID 662 (H): CA 56.778 56.778 57.781 -1.003 RESID 662 (H): CB 31.154 31.154 30.060 1.094 RESID 663 (M): HA 4.393 4.393 4.287 0.106 RESID 663 (M): CA 55.716 55.716 55.244 0.472 RESID 663 (M): CB 32.531 32.531 31.218 1.312 RESID 664 (Q): N 121.461 121.461 119.145 2.316 RESID 664 (Q): HA 4.194 4.194 3.943 0.251 RESID 664 (Q): CA 56.303 56.303 56.903 -0.600 RESID 664 (Q): CB 29.487 29.487 27.144 2.343 RESID 664 (Q): H 8.347 8.347 9.109 -0.762 RESID 665 (D): N 121.497 121.497 119.663 1.834 RESID 665 (D): HA 4.498 4.498 4.565 -0.067 RESID 665 (D): CA 54.025 54.025 55.056 -1.031 RESID 665 (D): CB 40.688 40.688 40.320 0.368 RESID 665 (D): H 8.265 8.265 7.764 0.501 RESID 666 (L): N 123.706 123.706 126.510 -2.804 RESID 666 (L): HA 3.897 3.897 3.684 0.213 RESID 666 (L): CA 55.680 55.680 56.137 -0.457 RESID 666 (L): CB 40.822 40.822 40.716 0.106 RESID 666 (L): H 8.092 8.092 8.066 0.026 RESID 667 (S): N 111.906 111.906 115.196 -3.290 RESID 667 (S): HA 4.138 4.138 4.348 -0.210 RESID 667 (S): CB 63.099 63.099 62.776 0.323 RESID 667 (S): H 7.959 7.959 8.745 -0.786 RESID 668 (V): N 114.510 114.510 115.358 -0.848 RESID 668 (V): HA 3.809 3.809 3.770 0.039 RESID 668 (V): CA 62.152 62.152 63.733 -1.581 RESID 668 (V): CB 31.112 31.112 30.975 0.137 RESID 668 (V): H 6.671 6.671 7.012 -0.341 RESID 669 (H): N 120.261 120.261 119.619 0.642 RESID 669 (H): HA 4.240 4.240 4.322 -0.082 RESID 669 (H): CA 55.665 55.665 55.053 0.612 RESID 669 (H): CB 29.748 29.748 28.497 1.251 RESID 669 (H): H 7.210 7.210 7.624 -0.414 RESID 670 (L): N 123.545 123.545 125.817 -2.272 RESID 670 (L): HA 3.874 3.874 3.960 -0.086 RESID 670 (L): CA 56.523 56.523 57.544 -1.021 RESID 670 (L): CB 41.324 41.324 42.054 -0.730 RESID 670 (L): H 9.109 9.109 8.727 0.382 RESID 671 (W): N 107.363 107.363 112.065 -4.702 RESID 671 (W): HA 4.707 4.707 4.521 0.186 RESID 671 (W): CA 53.017 53.017 55.198 -2.181 RESID 671 (W): CB 32.982 32.982 27.820 5.162 RESID 671 (W): H 6.363 6.363 6.957 -0.594 RESID 672 (Y): N 122.656 122.656 121.729 0.927 RESID 672 (Y): HA 5.119 5.119 4.972 0.147 RESID 672 (Y): CA 59.397 59.397 58.399 0.998 RESID 672 (Y): CB 38.439 38.439 39.651 -1.212 RESID 672 (Y): H 7.470 7.470 8.099 -0.629 RESID 673 (A): N 129.734 129.734 128.692 1.042 RESID 673 (A): HA 4.564 4.564 4.692 -0.128 RESID 673 (A): CA 51.387 51.387 51.583 -0.196 RESID 673 (A): CB 22.093 22.093 19.615 2.478 RESID 673 (A): H 9.121 9.121 8.968 0.153 RESID 674 (G): N 103.472 103.472 108.572 -5.100 RESID 674 (G): CA 44.938 44.938 46.963 -2.025 RESID 674 (G): H 5.211 5.211 7.818 -2.607 RESID 675 (P): HA 5.039 5.039 4.439 0.600 RESID 675 (P): CA 62.400 62.400 64.024 -1.624 RESID 675 (P): CB 30.129 30.129 31.947 -1.818 RESID 676 (M): N 126.281 126.281 120.684 5.597 RESID 676 (M): HA 4.179 4.179 4.270 -0.091 RESID 676 (M): CA 56.351 56.351 55.674 0.677 RESID 676 (M): CB 35.743 35.743 33.563 2.180 RESID 676 (M): H 8.089 8.089 7.584 0.505 RESID 677 (E): N 126.079 126.079 122.086 3.993 RESID 677 (E): HA 4.341 4.341 4.607 -0.266 RESID 677 (E): CA 55.731 55.731 54.569 1.163 RESID 677 (E): CB 30.559 30.559 31.425 -0.866 RESID 677 (E): H 8.747 8.747 8.335 0.412 RESID 678 (R): N 124.055 124.055 122.163 1.892 RESID 678 (R): HA 3.251 3.251 3.839 -0.588 RESID 678 (R): CA 60.814 60.814 59.754 1.060 RESID 678 (R): CB 29.983 29.983 28.963 1.020 RESID 678 (R): H 9.104 9.104 8.759 0.345 RESID 679 (A): N 118.664 118.664 119.087 -0.423 RESID 679 (A): HA 4.006 4.006 4.099 -0.093 RESID 679 (A): CA 55.179 55.179 54.956 0.223 RESID 679 (A): CB 18.103 18.103 17.983 0.120 RESID 679 (A): H 8.714 8.714 8.491 0.223 RESID 680 (G): N 106.394 106.394 106.467 -0.073 RESID 680 (G): CA 46.816 46.816 45.880 0.936 RESID 680 (G): H 7.243 7.243 7.818 -0.575 RESID 681 (A): N 124.684 124.684 126.304 -1.620 RESID 681 (A): HA 3.963 3.963 3.745 0.218 RESID 681 (A): CA 54.544 54.544 55.371 -0.827 RESID 681 (A): CB 18.889 18.889 18.400 0.489 RESID 681 (A): H 7.596 7.596 8.826 -1.230 RESID 682 (E): N 115.855 115.855 117.601 -1.746 RESID 682 (E): HA 3.727 3.727 4.007 -0.280 RESID 682 (E): CA 60.292 60.292 59.505 0.787 RESID 682 (E): CB 28.244 28.244 29.320 -1.076 RESID 682 (E): H 8.235 8.235 9.234 -0.999 RESID 683 (S): N 112.970 112.970 116.948 -3.978 RESID 683 (S): HA 4.185 4.185 4.204 -0.019 RESID 683 (S): CB 62.858 62.858 62.733 0.125 RESID 683 (S): H 7.761 7.761 7.754 0.007 RESID 684 (I): N 119.799 119.799 123.179 -3.380 RESID 684 (I): HA 3.937 3.937 3.864 0.073 RESID 684 (I): CA 63.728 63.728 65.043 -1.315 RESID 684 (I): CB 38.472 38.472 37.987 0.485 RESID 684 (I): H 7.537 7.537 7.772 -0.235 RESID 685 (L): N 117.098 117.098 120.873 -3.775 RESID 685 (L): HA 4.145 4.145 3.927 0.218 RESID 685 (L): CA 55.314 55.314 58.270 -2.956 RESID 685 (L): CB 43.547 43.547 41.384 2.163 RESID 685 (L): H 7.456 7.456 8.490 -1.034 RESID 686 (A): N 121.254 121.254 119.535 1.719 RESID 686 (A): HA 3.717 3.717 3.973 -0.256 RESID 686 (A): CA 56.446 56.446 55.126 1.320 RESID 686 (A): CB 18.792 18.792 18.350 0.442 RESID 686 (A): H 7.567 7.567 8.812 -1.245 RESID 687 (N): N 112.860 112.860 116.419 -3.559 RESID 687 (N): HA 4.972 4.972 4.566 0.406 RESID 687 (N): CA 52.045 52.045 54.556 -2.511 RESID 687 (N): CB 38.406 38.406 39.129 -0.723 RESID 687 (N): H 8.476 8.476 7.828 0.648 RESID 688 (R): N 117.676 117.676 120.771 -3.095 RESID 688 (R): HA 4.595 4.595 4.435 0.160 RESID 688 (R): CA 52.016 52.016 55.513 -3.497 RESID 688 (R): CB 29.096 29.096 31.790 -2.694 RESID 688 (R): H 7.283 7.283 8.134 -0.851 RESID 689 (S): N 114.481 114.481 114.260 0.221 RESID 689 (S): HA 4.345 4.345 4.363 -0.018 RESID 689 (S): CA 58.465 58.465 58.895 -0.430 RESID 689 (S): CB 64.373 64.373 64.084 0.289 RESID 689 (S): H 8.444 8.444 8.548 -0.104 RESID 690 (D): N 125.581 125.581 123.257 2.324 RESID 690 (D): HA 4.453 4.453 4.453 -0.000 RESID 690 (D): CA 56.303 56.303 56.514 -0.211 RESID 690 (D): CB 40.748 40.748 40.673 0.075 RESID 690 (D): H 8.959 8.959 8.674 0.285 RESID 691 (G): N 108.240 108.240 112.576 -4.336 RESID 691 (G): CA 45.159 45.159 44.834 0.325 RESID 691 (G): H 9.595 9.595 8.695 0.900 RESID 692 (T): N 120.797 120.797 120.298 0.499 RESID 692 (T): HA 5.816 5.816 4.938 0.878 RESID 692 (T): CA 63.419 63.419 65.573 -2.154 RESID 692 (T): CB 67.888 67.888 69.718 -1.830 RESID 692 (T): H 8.243 8.243 7.713 0.530 RESID 693 (F): N 124.100 124.100 119.676 4.424 RESID 693 (F): HA 6.022 6.022 5.822 0.200 RESID 693 (F): CA 55.149 55.149 55.825 -0.676 RESID 693 (F): CB 45.023 45.023 42.668 2.355 RESID 693 (F): H 8.981 8.981 9.119 -0.138 RESID 694 (L): N 115.868 115.868 113.423 2.445 RESID 694 (L): HA 5.092 5.092 5.487 -0.395 RESID 694 (L): CA 53.134 53.134 54.512 -1.378 RESID 694 (L): CB 47.132 47.132 45.444 1.688 RESID 694 (L): H 9.078 9.078 9.304 -0.226 RESID 695 (V): N 120.878 120.878 117.130 3.748 RESID 695 (V): HA 5.267 5.267 4.647 0.620 RESID 695 (V): CA 61.052 61.052 60.267 0.785 RESID 695 (V): CB 34.126 34.126 35.989 -1.863 RESID 695 (V): H 9.186 9.186 8.908 0.278 RESID 696 (R): N 122.571 122.571 123.483 -0.912 RESID 696 (R): HA 5.309 5.309 4.900 0.409 RESID 696 (R): CA 51.608 51.608 53.892 -2.284 RESID 696 (R): CB 33.983 33.983 32.411 1.571 RESID 696 (R): H 9.578 9.578 8.167 1.411 RESID 697 (Q): N 124.563 124.563 121.067 3.496 RESID 697 (Q): H 7.978 7.978 9.009 -1.031 RESID 700 (K): HA 4.565 4.565 4.383 0.182 RESID 705 (F): HA 5.578 5.578 4.886 0.692 RESID 705 (F): CA 56.172 56.172 55.852 0.320 RESID 705 (F): CB 44.939 44.939 40.303 4.636 RESID 706 (A): N 120.633 120.633 123.878 -3.245 RESID 706 (A): HA 5.298 5.298 5.316 -0.018 RESID 706 (A): CA 51.199 51.199 51.241 -0.042 RESID 706 (A): CB 22.244 22.244 22.521 -0.277 RESID 706 (A): H 9.443 9.443 8.552 0.891 RESID 707 (I): N 120.657 120.657 119.616 1.041 RESID 707 (I): HA 5.046 5.046 4.835 0.211 RESID 707 (I): CA 60.110 60.110 59.974 0.136 RESID 707 (I): CB 41.247 41.247 41.134 0.113 RESID 707 (I): H 9.539 9.539 9.221 0.318 RESID 708 (S): N 123.520 123.520 122.828 0.692 RESID 708 (S): HA 5.572 5.572 5.262 0.310 RESID 708 (S): CA 58.172 58.172 57.463 0.709 RESID 708 (S): CB 65.215 65.215 64.205 1.010 RESID 708 (S): H 8.974 8.974 9.395 -0.421 RESID 709 (I): N 122.341 122.341 125.411 -3.070 RESID 709 (I): HA 5.199 5.199 4.861 0.338 RESID 709 (I): CA 57.953 57.953 60.005 -2.052 RESID 709 (I): CB 42.742 42.742 42.016 0.727 RESID 709 (I): H 8.967 8.967 9.167 -0.200 RESID 710 (K): N 129.170 129.170 126.078 3.092 RESID 710 (K): HA 4.652 4.652 4.881 -0.229 RESID 710 (K): CA 54.455 54.455 55.369 -0.914 RESID 710 (K): CB 33.131 33.131 33.556 -0.425 RESID 710 (K): H 8.526 8.526 9.421 -0.895 RESID 711 (Y): N 129.258 129.258 128.486 0.772 RESID 711 (Y): HA 4.423 4.423 4.650 -0.227 RESID 711 (Y): CA 59.607 59.607 57.707 1.900 RESID 711 (Y): CB 40.762 40.762 42.263 -1.501 RESID 711 (Y): H 9.101 9.101 9.600 -0.499 RESID 712 (N): N 128.098 128.098 125.484 2.614 RESID 712 (N): HA 4.038 4.038 4.515 -0.477 RESID 712 (N): CA 54.240 54.240 54.583 -0.343 RESID 712 (N): CB 36.737 36.737 36.923 -0.186 RESID 712 (N): H 8.922 8.922 9.092 -0.170 RESID 713 (V): N 114.027 114.027 108.379 5.648 RESID 713 (V): HA 3.607 3.607 3.755 -0.148 RESID 713 (V): CA 63.957 63.957 64.311 -0.354 RESID 713 (V): CB 31.371 31.371 30.285 1.086 RESID 713 (V): H 8.642 8.642 9.764 -1.122 RESID 714 (E): N 119.360 119.360 118.601 0.759 RESID 714 (E): HA 4.519 4.519 4.773 -0.254 RESID 714 (E): CA 54.795 54.795 54.266 0.529 RESID 714 (E): CB 33.523 33.523 34.494 -0.971 RESID 714 (E): H 7.630 7.630 7.882 -0.252 RESID 715 (V): N 120.212 120.212 119.730 0.482 RESID 715 (V): HA 4.358 4.358 4.979 -0.621 RESID 715 (V): CA 61.662 61.662 60.860 0.802 RESID 715 (V): CB 31.963 31.963 34.453 -2.490 RESID 715 (V): H 8.328 8.328 8.531 -0.203 RESID 716 (K): N 125.947 125.947 125.520 0.427 RESID 716 (K): HA 4.309 4.309 4.686 -0.377 RESID 716 (K): CA 52.971 52.971 54.635 -1.664 RESID 716 (K): CB 34.121 34.121 34.526 -0.405 RESID 716 (K): H 8.765 8.765 9.221 -0.456 RESID 717 (H): N 118.931 118.931 126.180 -7.249 RESID 717 (H): HA 5.655 5.655 5.341 0.314 RESID 717 (H): CA 54.412 54.412 55.117 -0.705 RESID 717 (H): CB 34.050 34.050 30.276 3.775 RESID 717 (H): H 8.353 8.353 8.848 -0.495 RESID 718 (I): N 125.077 125.077 126.614 -1.537 RESID 718 (I): HA 4.460 4.460 4.328 0.132 RESID 718 (I): CA 59.723 59.723 58.329 1.394 RESID 718 (I): CB 42.756 42.756 40.535 2.221 RESID 718 (I): H 9.803 9.803 9.319 0.484 RESID 719 (K): N 129.076 129.076 127.386 1.690 RESID 719 (K): H 9.011 9.011 8.523 0.488 RESID 720 (I): HA 4.437 4.437 4.873 -0.436 RESID 720 (I): CA 60.639 60.639 60.712 -0.073 RESID 720 (I): CB 38.204 38.204 40.476 -2.272 RESID 721 (M): HA 4.645 4.645 4.943 -0.298 RESID 721 (M): CA 55.188 55.188 54.902 0.286 RESID 721 (M): CB 34.335 34.335 36.601 -2.266 RESID 722 (T): N 112.877 112.877 111.739 1.138 RESID 722 (T): HA 5.052 5.052 4.875 0.177 RESID 722 (T): CA 59.653 59.653 60.391 -0.738 RESID 722 (T): CB 70.455 70.455 70.463 -0.008 RESID 722 (T): H 8.551 8.551 8.181 0.370 RESID 723 (A): N 125.685 125.685 123.342 2.343 RESID 723 (A): HA 4.291 4.291 4.382 -0.091 RESID 723 (A): CA 52.937 52.937 53.547 -0.611 RESID 723 (A): CB 20.204 20.204 19.022 1.182 RESID 723 (A): H 7.653 7.653 8.155 -0.502 RESID 724 (E): N 119.015 119.015 122.366 -3.351 RESID 724 (E): HA 3.844 3.844 4.311 -0.467 RESID 724 (E): CA 56.983 56.983 54.862 2.121 RESID 724 (E): CB 27.491 27.491 27.959 -0.468 RESID 724 (E): H 9.128 9.128 8.626 0.502 RESID 725 (G): N 105.451 105.451 106.102 -0.651 RESID 725 (G): CA 45.605 45.605 45.497 0.108 RESID 725 (G): H 8.327 8.327 7.914 0.413 RESID 726 (L): N 119.657 119.657 118.233 1.424 RESID 726 (L): HA 4.896 4.896 5.122 -0.226 RESID 726 (L): CA 53.042 53.042 53.358 -0.316 RESID 726 (L): CB 44.321 44.321 44.464 -0.143 RESID 726 (L): H 7.327 7.327 7.416 -0.089 RESID 727 (Y): N 120.023 120.023 118.026 1.997 RESID 727 (Y): HA 5.072 5.072 5.637 -0.565 RESID 727 (Y): CA 57.129 57.129 56.276 0.853 RESID 727 (Y): CB 40.985 40.985 41.378 -0.393 RESID 727 (Y): H 9.042 9.042 9.684 -0.642 RESID 728 (R): N 118.994 118.994 120.556 -1.562 RESID 728 (R): HA 5.158 5.158 4.951 0.207 RESID 728 (R): CA 55.679 55.679 55.326 0.353 RESID 728 (R): CB 33.960 33.960 33.336 0.624 RESID 728 (R): H 8.972 8.972 8.941 0.031 RESID 729 (I): N 113.700 113.700 118.163 -4.463 RESID 729 (I): HA 4.863 4.863 4.406 0.457 RESID 729 (I): CA 61.842 61.842 61.809 0.033 RESID 729 (I): CB 39.840 39.840 37.735 2.105 RESID 729 (I): H 9.669 9.669 8.779 0.890 RESID 730 (T): N 113.976 113.976 114.656 -0.680 RESID 730 (T): HA 4.645 4.645 4.546 0.099 RESID 730 (T): CA 59.136 59.136 60.253 -1.117 RESID 730 (T): CB 70.647 70.647 70.929 -0.282 RESID 730 (T): H 8.034 8.034 7.729 0.305 RESID 731 (E): N 120.630 120.630 127.773 -7.143 RESID 731 (E): HA 3.945 3.945 4.041 -0.096 RESID 731 (E): CA 58.559 58.559 59.370 -0.811 RESID 731 (E): CB 29.531 29.531 28.529 1.002 RESID 731 (E): H 8.713 8.713 8.992 -0.279 RESID 732 (K): N 114.912 114.912 117.318 -2.406 RESID 732 (K): HA 4.026 4.026 4.314 -0.288 RESID 732 (K): CA 57.421 57.421 56.897 0.524 RESID 732 (K): CB 33.066 33.066 32.814 0.252 RESID 732 (K): H 7.920 7.920 7.783 0.137 RESID 733 (K): N 118.992 118.992 119.660 -0.668 RESID 733 (K): HA 4.194 4.194 4.523 -0.329 RESID 733 (K): CA 55.184 55.184 54.788 0.396 RESID 733 (K): CB 34.592 34.592 36.540 -1.948 RESID 733 (K): H 6.907 6.907 8.291 -1.384 RESID 734 (A): N 127.126 127.126 120.979 6.147 RESID 734 (A): HA 4.963 4.963 4.560 0.403 RESID 734 (A): CA 50.034 50.034 52.400 -2.366 RESID 734 (A): CB 23.130 23.130 20.359 2.771 RESID 734 (A): H 8.011 8.011 8.211 -0.200 RESID 735 (F): N 116.985 116.985 121.387 -4.402 RESID 735 (F): HA 4.757 4.757 4.959 -0.202 RESID 735 (F): CA 56.854 56.854 56.654 0.200 RESID 735 (F): CB 43.677 43.677 43.348 0.329 RESID 735 (F): H 9.112 9.112 9.297 -0.185 RESID 736 (R): N 119.495 119.495 120.590 -1.095 RESID 736 (R): HA 4.501 4.501 4.296 0.205 RESID 736 (R): CA 56.994 56.994 58.203 -1.209 RESID 736 (R): CB 30.134 30.134 30.485 -0.351 RESID 736 (R): H 9.105 9.105 8.792 0.313 RESID 737 (G): N 104.035 104.035 103.973 0.062 RESID 737 (G): CA 44.803 44.803 44.082 0.721 RESID 737 (G): H 7.145 7.145 7.607 -0.462 RESID 738 (L): N 120.978 120.978 122.533 -1.555 RESID 738 (L): HA 3.375 3.375 3.800 -0.425 RESID 738 (L): CA 57.113 57.113 58.367 -1.254 RESID 738 (L): CB 42.102 42.102 41.465 0.637 RESID 738 (L): H 7.856 7.856 8.075 -0.219 RESID 739 (T): N 112.335 112.335 112.759 -0.424 RESID 739 (T): HA 3.575 3.575 4.023 -0.448 RESID 739 (T): CA 66.466 66.466 66.812 -0.346 RESID 739 (T): CB 67.415 67.415 68.071 -0.656 RESID 739 (T): H 8.128 8.128 8.504 -0.376 RESID 740 (E): N 121.095 121.095 120.026 1.069 RESID 740 (E): HA 3.825 3.825 4.242 -0.417 RESID 740 (E): CA 60.108 60.108 58.370 1.738 RESID 740 (E): CB 29.568 29.568 29.517 0.051 RESID 740 (E): H 8.132 8.132 8.165 -0.033 RESID 741 (L): N 121.776 121.776 120.659 1.117 RESID 741 (L): HA 2.008 2.008 2.488 -0.480 RESID 741 (L): CA 58.593 58.593 56.285 2.308 RESID 741 (L): CB 41.953 41.953 41.676 0.277 RESID 741 (L): H 6.767 6.767 7.471 -0.704 RESID 742 (V): N 119.301 119.301 119.596 -0.295 RESID 742 (V): HA 2.721 2.721 3.154 -0.433 RESID 742 (V): CA 66.924 66.924 66.104 0.820 RESID 742 (V): CB 31.237 31.237 30.240 0.997 RESID 742 (V): H 7.691 7.691 8.530 -0.839 RESID 743 (E): N 116.248 116.248 117.973 -1.725 RESID 743 (E): HA 4.054 4.054 3.932 0.122 RESID 743 (E): CA 59.061 59.061 58.779 0.282 RESID 743 (E): CB 29.409 29.409 29.433 -0.024 RESID 743 (E): H 8.176 8.176 7.608 0.568 RESID 744 (F): N 119.391 119.391 118.891 0.500 RESID 744 (F): HA 3.894 3.894 4.432 -0.538 RESID 744 (F): CA 62.586 62.586 59.962 2.624 RESID 744 (F): CB 39.875 39.875 39.702 0.173 RESID 744 (F): H 7.567 7.567 7.599 -0.032 RESID 745 (Y): N 117.678 117.678 119.126 -1.448 RESID 745 (Y): HA 4.979 4.979 3.947 1.032 RESID 745 (Y): CA 60.938 60.938 58.159 2.779 RESID 745 (Y): CB 36.848 36.848 36.770 0.078 RESID 745 (Y): H 7.527 7.527 7.832 -0.305 RESID 746 (Q): N 118.450 118.450 118.050 0.400 RESID 746 (Q): HA 4.331 4.331 3.770 0.561 RESID 746 (Q): CA 58.212 58.212 58.665 -0.453 RESID 746 (Q): CB 30.218 30.218 28.218 2.000 RESID 746 (Q): H 7.884 7.884 7.615 0.269 RESID 747 (Q): N 114.603 114.603 113.438 1.165 RESID 747 (Q): HA 4.261 4.261 4.385 -0.124 RESID 747 (Q): CA 55.356 55.356 54.500 0.856 RESID 747 (Q): CB 30.837 30.837 29.667 1.170 RESID 747 (Q): H 6.870 6.870 7.341 -0.471 RESID 748 (N): N 119.068 119.068 118.469 0.599 RESID 748 (N): HA 4.452 4.452 4.534 -0.082 RESID 748 (N): CA 52.094 52.094 52.598 -0.504 RESID 748 (N): CB 41.310 41.310 39.758 1.552 RESID 748 (N): H 7.448 7.448 7.764 -0.316 RESID 749 (S): N 111.498 111.498 119.178 -7.680 RESID 749 (S): HA 3.732 3.732 4.128 -0.396 RESID 749 (S): CA 58.103 58.103 58.864 -0.761 RESID 749 (S): CB 62.795 62.795 63.335 -0.540 RESID 749 (S): H 8.194 8.194 8.598 -0.404 RESID 750 (L): N 126.044 126.044 127.611 -1.567 RESID 750 (L): HA 4.173 4.173 3.754 0.419 RESID 750 (L): CA 57.145 57.145 57.961 -0.816 RESID 750 (L): CB 42.533 42.533 40.989 1.544 RESID 750 (L): H 8.367 8.367 9.243 -0.876 RESID 751 (K): N 121.037 121.037 117.846 3.191 RESID 751 (K): HA 4.225 4.225 4.113 0.112 RESID 751 (K): CA 57.833 57.833 58.653 -0.820 RESID 751 (K): CB 32.158 32.158 31.100 1.058 RESID 751 (K): H 8.329 8.329 8.263 0.066 RESID 752 (D): N 116.351 116.351 119.474 -3.123 RESID 752 (D): HA 4.387 4.387 4.430 -0.043 RESID 752 (D): CA 55.980 55.980 56.478 -0.498 RESID 752 (D): CB 41.000 41.000 40.546 0.454 RESID 752 (D): H 7.246 7.246 7.729 -0.483 RESID 753 (C): N 115.599 115.599 116.725 -1.126 RESID 753 (C): HA 4.258 4.258 4.677 -0.419 RESID 753 (C): CA 59.020 59.020 59.850 -0.830 RESID 753 (C): CB 29.603 29.603 30.597 -0.994 RESID 753 (C): H 7.923 7.923 8.469 -0.546 RESID 754 (F): N 118.650 118.650 121.298 -2.648 RESID 754 (F): HA 4.703 4.703 4.377 0.326 RESID 754 (F): CA 56.359 56.359 59.118 -2.759 RESID 754 (F): CB 40.918 40.918 39.356 1.562 RESID 754 (F): H 8.064 8.064 9.496 -1.432 RESID 755 (K): N 122.591 122.591 123.619 -1.028 RESID 755 (K): HA 4.128 4.128 4.219 -0.091 RESID 755 (K): CA 58.951 58.951 58.518 0.433 RESID 755 (K): CB 32.380 32.380 32.110 0.270 RESID 755 (K): H 8.362 8.362 8.620 -0.258 RESID 756 (S): N 112.333 112.333 113.917 -1.584 RESID 756 (S): HA 4.287 4.287 4.303 -0.016 RESID 756 (S): CA 58.835 58.835 58.193 0.642 RESID 756 (S): CB 63.096 63.096 63.457 -0.361 RESID 756 (S): H 8.399 8.399 8.148 0.251 RESID 757 (L): N 125.918 125.918 123.681 2.237 RESID 757 (L): HA 3.909 3.909 4.280 -0.371 RESID 757 (L): CA 52.643 52.643 55.507 -2.864 RESID 757 (L): CB 41.585 41.585 41.558 0.027 RESID 757 (L): H 7.866 7.866 7.588 0.278 RESID 758 (D): N 119.829 119.829 128.628 -8.799 RESID 758 (D): HA 4.488 4.488 4.878 -0.390 RESID 758 (D): CA 51.833 51.833 53.113 -1.280 RESID 758 (D): CB 38.692 38.692 40.775 -2.083 RESID 758 (D): H 6.624 6.624 8.509 -1.885 RESID 759 (T): N 115.684 115.684 116.544 -0.860 RESID 759 (T): HA 4.620 4.620 4.384 0.236 RESID 759 (T): CA 59.935 59.935 61.194 -1.259 RESID 759 (T): CB 68.841 68.841 69.818 -0.977 RESID 759 (T): H 7.530 7.530 7.693 -0.163 RESID 760 (T): N 113.912 113.912 112.251 1.661 RESID 760 (T): HA 4.521 4.521 4.274 0.247 RESID 760 (T): CA 60.598 60.598 59.448 1.150 RESID 760 (T): CB 70.926 70.926 71.427 -0.501 RESID 760 (T): H 7.484 7.484 7.969 -0.485 RESID 761 (L): N 117.851 117.851 122.053 -4.202 RESID 761 (L): HA 3.487 3.487 3.400 0.087 RESID 761 (L): CA 53.645 53.645 54.432 -0.787 RESID 761 (L): CB 36.221 36.221 38.418 -2.197 RESID 761 (L): H 8.215 8.215 8.423 -0.208 RESID 762 (Q): N 125.685 125.685 121.445 4.240 RESID 762 (Q): HA 3.885 3.885 3.735 0.150 RESID 762 (Q): CA 59.688 59.688 57.931 1.757 RESID 762 (Q): CB 30.738 30.738 28.784 1.954 RESID 762 (Q): H 7.062 7.062 8.133 -1.071 RESID 763 (F): N 115.488 115.488 111.396 4.092 RESID 763 (F): HA 5.507 5.507 5.153 0.354 RESID 763 (F): CA 53.076 53.076 54.497 -1.421 RESID 763 (F): CB 40.964 40.964 39.475 1.489 RESID 763 (F): H 7.908 7.908 7.255 0.653 RESID 764 (P): HA 3.585 3.585 4.271 -0.686 RESID 764 (P): CA 62.683 62.683 62.079 0.604 RESID 764 (P): CB 32.426 32.426 31.968 0.458 RESID 765 (F): N 120.710 120.710 123.589 -2.879 RESID 765 (F): HA 4.102 4.102 4.261 -0.159 RESID 765 (F): CA 60.580 60.580 59.636 0.944 RESID 765 (F): CB 38.308 38.308 38.304 0.004 RESID 765 (F): H 8.268 8.268 9.394 -1.126 RESID 766 (K): N 119.510 119.510 117.691 1.819 RESID 766 (K): HA 3.914 3.914 3.199 0.715 RESID 766 (K): CA 56.842 56.842 56.798 0.044 RESID 766 (K): CB 32.776 32.776 31.897 0.879 RESID 766 (K): H 6.766 6.766 7.568 -0.802 N HA C CA CB H RESID 663 (M): ----- 0.106 ----- 0.472 1.312 ----- RESID 664 (Q): 2.316 0.251 ----- -0.600 2.343 -0.762 RESID 665 (D): 1.834 -0.067 ----- -1.031 0.368 0.501 RESID 666 (L): -2.804 0.213 ----- -0.457 0.106 0.026 RESID 667 (S): -3.290 -0.210 ----- ----- 0.323 -0.786 RESID 668 (V): -0.848 0.039 ----- -1.581 0.137 -0.341 RESID 669 (H): 0.642 -0.082 ----- 0.612 1.251 -0.414 RESID 670 (L): -2.272 -0.086 ----- -1.021 -0.730 0.382 RESID 671 (W): -4.702 0.186 ----- -2.181 5.162 -0.594 RESID 672 (Y): 0.927 0.147 ----- 0.998 -1.212 -0.629 RESID 673 (A): 1.042 -0.128 ----- -0.196 2.478 0.153 RESID 674 (G): -5.100 ----- ----- -2.025 ----- -2.607 RESID 675 (P): ----- 0.600 ----- -1.624 -1.818 ----- RESID 676 (M): 5.597 -0.091 ----- 0.677 2.180 0.505 RESID 677 (E): 3.993 -0.266 ----- 1.163 -0.866 0.412 RESID 678 (R): 1.892 -0.588 ----- 1.060 1.020 0.345 RESID 679 (A): -0.423 -0.093 ----- 0.223 0.120 0.223 RESID 680 (G): -0.073 ----- ----- 0.936 ----- -0.575 RESID 681 (A): -1.620 0.218 ----- -0.827 0.489 -1.230 RESID 682 (E): -1.746 -0.280 ----- 0.787 -1.076 -0.999 RESID 683 (S): -3.978 -0.019 ----- ----- 0.125 0.007 RESID 684 (I): -3.380 0.073 ----- -1.315 0.485 -0.235 RESID 685 (L): -3.775 0.218 ----- -2.956 2.163 -1.034 RESID 686 (A): 1.719 -0.256 ----- 1.320 0.442 -1.245 RESID 687 (N): -3.559 0.406 ----- -2.511 -0.723 0.648 RESID 688 (R): -3.095 0.160 ----- -3.497 -2.694 -0.851 RESID 689 (S): 0.221 -0.018 ----- -0.430 0.289 -0.104 RESID 690 (D): 2.324 -0.000 ----- -0.211 0.075 0.285 RESID 691 (G): -4.336 ----- ----- 0.325 ----- 0.900 RESID 692 (T): 0.499 0.878 ----- -2.154 -1.830 0.530 RESID 693 (F): 4.424 0.200 ----- -0.676 2.355 -0.138 RESID 694 (L): 2.445 -0.395 ----- -1.378 1.688 -0.226 RESID 695 (V): 3.748 0.620 ----- 0.785 -1.863 0.278 RESID 696 (R): -0.912 0.409 ----- -2.284 1.571 1.411 RESID 697 (Q): 3.496 ----- ----- ----- ----- -1.031 RESID 700 (K): ----- 0.182 ----- ----- ----- ----- RESID 705 (F): ----- 0.692 ----- 0.320 4.636 ----- RESID 706 (A): -3.245 -0.018 ----- -0.042 -0.277 0.891 RESID 707 (I): 1.041 0.211 ----- 0.136 0.113 0.318 RESID 708 (S): 0.692 0.310 ----- 0.709 1.010 -0.421 RESID 709 (I): -3.070 0.338 ----- -2.052 0.727 -0.200 RESID 710 (K): 3.092 -0.229 ----- -0.914 -0.425 -0.895 RESID 711 (Y): 0.772 -0.227 ----- 1.900 -1.501 -0.499 RESID 712 (N): 2.614 -0.477 ----- -0.343 -0.186 -0.170 RESID 713 (V): 5.648 -0.148 ----- -0.354 1.086 -1.122 RESID 714 (E): 0.759 -0.254 ----- 0.529 -0.971 -0.252 RESID 715 (V): 0.482 -0.621 ----- 0.802 -2.490 -0.203 RESID 716 (K): 0.427 -0.377 ----- -1.664 -0.405 -0.456 RESID 717 (H): -7.249 0.314 ----- -0.705 3.775 -0.495 RESID 718 (I): -1.537 0.132 ----- 1.394 2.221 0.484 RESID 719 (K): 1.690 ----- ----- ----- ----- 0.488 RESID 720 (I): ----- -0.436 ----- -0.073 -2.272 ----- RESID 721 (M): ----- -0.298 ----- 0.286 -2.266 ----- RESID 722 (T): 1.138 0.177 ----- -0.738 -0.008 0.370 RESID 723 (A): 2.343 -0.091 ----- -0.611 1.182 -0.502 RESID 724 (E): -3.351 -0.467 ----- 2.121 -0.468 0.502 RESID 725 (G): -0.651 ----- ----- 0.108 ----- 0.413 RESID 726 (L): 1.424 -0.226 ----- -0.316 -0.143 -0.089 RESID 727 (Y): 1.997 -0.565 ----- 0.853 -0.393 -0.642 RESID 728 (R): -1.562 0.207 ----- 0.353 0.624 0.031 RESID 729 (I): -4.463 0.457 ----- 0.033 2.105 0.890 RESID 730 (T): -0.680 0.099 ----- -1.117 -0.282 0.305 RESID 731 (E): -7.143 -0.096 ----- -0.811 1.002 -0.279 RESID 732 (K): -2.406 -0.288 ----- 0.524 0.252 0.137 RESID 733 (K): -0.668 -0.329 ----- 0.396 -1.948 -1.384 RESID 734 (A): 6.147 0.403 ----- -2.366 2.771 -0.200 RESID 735 (F): -4.402 -0.202 ----- 0.200 0.329 -0.185 RESID 736 (R): -1.095 0.205 ----- -1.209 -0.351 0.313 RESID 737 (G): 0.062 ----- ----- 0.721 ----- -0.462 RESID 738 (L): -1.555 -0.425 ----- -1.254 0.637 -0.219 RESID 739 (T): -0.424 -0.448 ----- -0.346 -0.656 -0.376 RESID 740 (E): 1.069 -0.417 ----- 1.738 0.051 -0.033 RESID 741 (L): 1.117 -0.480 ----- 2.308 0.277 -0.704 RESID 742 (V): -0.295 -0.433 ----- 0.820 0.997 -0.839 RESID 743 (E): -1.725 0.122 ----- 0.282 -0.024 0.568 RESID 744 (F): 0.500 -0.538 ----- 2.624 0.173 -0.032 RESID 745 (Y): -1.448 1.032 ----- 2.779 0.078 -0.305 RESID 746 (Q): 0.400 0.561 ----- -0.453 2.000 0.269 RESID 747 (Q): 1.165 -0.124 ----- 0.856 1.170 -0.471 RESID 748 (N): 0.599 -0.082 ----- -0.504 1.552 -0.316 RESID 749 (S): -7.680 -0.396 ----- -0.761 -0.540 -0.404 RESID 750 (L): -1.567 0.419 ----- -0.816 1.544 -0.876 RESID 751 (K): 3.191 0.112 ----- -0.820 1.058 0.066 RESID 752 (D): -3.123 -0.043 ----- -0.498 0.454 -0.483 RESID 753 (C): -1.126 -0.419 ----- -0.830 -0.994 -0.546 RESID 754 (F): -2.648 0.326 ----- -2.759 1.562 -1.432 RESID 755 (K): -1.028 -0.091 ----- 0.433 0.270 -0.258 RESID 756 (S): -1.584 -0.016 ----- 0.642 -0.361 0.251 RESID 757 (L): 2.237 -0.371 ----- -2.864 0.027 0.278 RESID 758 (D): -8.799 -0.390 ----- -1.280 -2.083 -1.885 RESID 759 (T): -0.860 0.236 ----- -1.259 -0.977 -0.163 RESID 760 (T): 1.661 0.247 ----- 1.150 -0.501 -0.485 RESID 761 (L): -4.202 0.087 ----- -0.787 -2.197 -0.208 RESID 762 (Q): 4.240 0.150 ----- 1.757 1.954 -1.071 RESID 763 (F): 4.092 0.354 ----- -1.421 1.489 0.653 RESID 764 (P): ----- -0.686 ----- 0.604 0.458 ----- RESID 765 (F): -2.879 -0.159 ----- 0.944 0.004 -1.126 RESID 766 (K): 1.819 0.715 ----- 0.044 0.879 -0.802 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 91 Average Difference: 0.427 +/- 3.010 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 100 Average Difference: -0.013 +/- 0.371 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: 1.296 ppm Count: 94 Average Difference: 0.236 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 91 Average Difference: -0.335 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 91 Average Difference: 0.236 +/- 0.652 ppm