For BMRB entry 25649: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 115.432 1.126 RESID 601 (S): HA 4.451 4.451 4.523 -0.072 RESID 601 (S): C 176.730 176.730 174.598 2.132 RESID 601 (S): CA 58.451 58.451 57.997 0.454 RESID 601 (S): CB 63.953 63.953 64.324 -0.371 RESID 601 (S): H 8.359 8.359 8.029 0.330 RESID 602 (E): N 122.906 122.906 120.338 2.568 RESID 602 (E): HA 4.326 4.326 4.199 0.127 RESID 602 (E): C 174.634 174.634 175.435 -0.801 RESID 602 (E): CA 56.850 56.850 57.716 -0.866 RESID 602 (E): CB 30.233 30.233 29.150 1.083 RESID 602 (E): H 8.508 8.508 8.786 -0.278 RESID 603 (E): N 121.247 121.247 112.945 8.302 RESID 603 (E): HA 4.239 4.239 4.435 -0.196 RESID 603 (E): C 174.165 174.165 176.615 -2.450 RESID 603 (E): CA 56.889 56.889 56.201 0.688 RESID 603 (E): CB 30.194 30.194 29.742 0.452 RESID 603 (E): H 8.380 8.380 7.954 0.426 RESID 604 (E): N 121.990 121.990 120.262 1.728 RESID 604 (E): HA 4.179 4.179 3.869 0.310 RESID 604 (E): C 174.400 174.400 177.716 -3.316 RESID 604 (E): CA 57.653 57.653 58.846 -1.193 RESID 604 (E): CB 30.122 30.122 28.805 1.317 RESID 604 (E): H 8.428 8.428 8.685 -0.257 RESID 605 (D): N 120.083 120.083 119.979 0.104 RESID 605 (D): HA 4.544 4.544 4.364 0.180 RESID 605 (D): C 174.523 174.523 177.156 -2.633 RESID 605 (D): CA 54.877 54.877 56.436 -1.559 RESID 605 (D): CB 40.810 40.810 40.585 0.225 RESID 605 (D): H 8.423 8.423 8.490 -0.067 RESID 606 (K): N 120.570 120.570 117.633 2.937 RESID 606 (K): HA 4.270 4.270 4.157 0.113 RESID 606 (K): C 174.801 174.801 176.594 -1.793 RESID 606 (K): CA 56.528 56.528 56.854 -0.326 RESID 606 (K): CB 32.579 32.579 32.356 0.223 RESID 606 (K): H 8.060 8.060 8.157 -0.097 RESID 607 (C): N 118.438 118.438 120.187 -1.749 RESID 607 (C): HA 4.369 4.369 4.295 0.074 RESID 607 (C): C 177.603 177.603 174.084 3.519 RESID 607 (C): CA 58.242 58.242 59.429 -1.187 RESID 607 (C): CB 27.989 27.989 26.822 1.167 RESID 607 (C): H 8.061 8.061 7.750 0.311 RESID 608 (K): N 125.690 125.690 129.465 -3.775 RESID 608 (K): HA 4.551 4.551 4.583 -0.032 RESID 608 (K): CA 54.516 54.516 53.945 0.571 RESID 608 (K): CB 32.766 32.766 32.458 0.308 RESID 608 (K): H 8.378 8.378 8.080 0.298 RESID 609 (P): HA 4.335 4.335 4.394 -0.059 RESID 609 (P): C 174.437 174.437 175.742 -1.305 RESID 609 (P): CA 63.188 63.188 62.752 0.436 RESID 609 (P): CB 32.229 32.229 32.371 -0.142 RESID 610 (M): N 122.149 122.149 120.434 1.715 RESID 610 (M): HA 4.646 4.646 4.579 0.067 RESID 610 (M): C 174.456 174.456 175.555 -1.099 RESID 610 (M): CA 56.029 56.029 54.158 1.871 RESID 610 (M): CB 35.912 35.912 34.388 1.524 RESID 610 (M): H 8.627 8.627 8.180 0.447 RESID 611 (S): N 119.481 119.481 118.664 0.817 RESID 611 (S): HA 4.541 4.541 4.423 0.118 RESID 611 (S): C 176.345 176.345 175.756 0.589 RESID 611 (S): CA 56.944 56.944 57.523 -0.579 RESID 611 (S): CB 65.731 65.731 64.566 1.165 RESID 611 (S): H 9.160 9.160 8.651 0.509 RESID 612 (Y): N 122.531 122.531 123.967 -1.436 RESID 612 (Y): HA 3.982 3.982 4.186 -0.204 RESID 612 (Y): C 174.330 174.330 177.616 -3.286 RESID 612 (Y): CA 63.048 63.048 60.545 2.503 RESID 612 (Y): CB 38.093 38.093 37.032 1.061 RESID 612 (Y): H 9.159 9.159 8.608 0.551 RESID 613 (E): N 117.236 117.236 119.736 -2.500 RESID 613 (E): HA 3.838 3.838 4.000 -0.162 RESID 613 (E): C 181.728 181.728 179.256 2.472 RESID 613 (E): CA 59.956 59.956 60.173 -0.217 RESID 613 (E): CB 28.780 28.780 28.930 -0.150 RESID 613 (E): H 8.797 8.797 8.278 0.519 RESID 614 (E): N 120.018 120.018 118.646 1.372 RESID 614 (E): HA 3.970 3.970 4.085 -0.115 RESID 614 (E): C 171.923 171.923 179.226 -7.303 RESID 614 (E): CA 59.598 59.598 59.061 0.537 RESID 614 (E): CB 30.452 30.452 29.372 1.080 RESID 614 (E): H 7.784 7.784 7.817 -0.033 RESID 615 (K): N 121.211 121.211 119.536 1.675 RESID 615 (K): HA 3.683 3.683 4.021 -0.338 RESID 615 (K): C 174.044 174.044 179.204 -5.160 RESID 615 (K): CA 60.233 60.233 60.100 0.133 RESID 615 (K): CB 33.466 33.466 32.332 1.134 RESID 615 (K): H 8.097 8.097 7.968 0.129 RESID 616 (R): N 119.207 119.207 119.554 -0.347 RESID 616 (R): HA 3.430 3.430 4.012 -0.582 RESID 616 (R): C 173.133 173.133 178.574 -5.441 RESID 616 (R): CA 59.140 59.140 59.812 -0.672 RESID 616 (R): CB 29.621 29.621 30.131 -0.510 RESID 616 (R): H 8.440 8.440 8.552 -0.112 RESID 617 (Q): N 118.793 118.793 117.913 0.880 RESID 617 (Q): HA 3.727 3.727 4.155 -0.428 RESID 617 (Q): C 174.511 174.511 178.643 -4.132 RESID 617 (Q): CA 58.147 58.147 58.356 -0.209 RESID 617 (Q): CB 28.205 28.205 27.877 0.328 RESID 617 (Q): H 8.056 8.056 7.753 0.303 RESID 618 (L): N 120.233 120.233 120.465 -0.232 RESID 618 (L): HA 4.184 4.184 4.215 -0.031 RESID 618 (L): C 173.723 173.723 178.712 -4.989 RESID 618 (L): CA 57.754 57.754 57.442 0.312 RESID 618 (L): CB 41.135 41.135 41.318 -0.183 RESID 618 (L): H 7.656 7.656 7.878 -0.222 RESID 619 (S): N 111.701 111.701 116.745 -5.044 RESID 619 (S): HA 3.685 3.685 4.127 -0.442 RESID 619 (S): C 173.637 173.637 177.240 -3.603 RESID 619 (S): CA 60.665 60.665 62.241 -1.576 RESID 619 (S): CB 63.231 63.231 63.227 0.004 RESID 619 (S): H 7.506 7.506 8.650 -1.144 RESID 620 (L): N 120.516 120.516 122.546 -2.030 RESID 620 (L): HA 4.006 4.006 4.126 -0.120 RESID 620 (L): C 181.061 181.061 178.143 2.918 RESID 620 (L): CA 58.042 58.042 57.733 0.308 RESID 620 (L): CB 41.536 41.536 41.933 -0.397 RESID 620 (L): H 7.930 7.930 7.609 0.321 RESID 621 (D): N 122.127 122.127 120.573 1.554 RESID 621 (D): HA 4.312 4.312 4.282 0.030 RESID 621 (D): C 171.744 171.744 179.067 -7.323 RESID 621 (D): CA 57.676 57.676 57.731 -0.055 RESID 621 (D): CB 40.301 40.301 40.429 -0.128 RESID 621 (D): H 8.714 8.714 7.803 0.911 RESID 622 (I): N 120.694 120.694 117.940 2.754 RESID 622 (I): HA 3.652 3.652 3.741 -0.089 RESID 622 (I): C 173.704 173.704 177.012 -3.308 RESID 622 (I): CA 65.318 65.318 65.432 -0.114 RESID 622 (I): CB 37.012 37.012 37.997 -0.985 RESID 622 (I): H 8.380 8.380 8.466 -0.086 RESID 623 (N): N 115.690 115.690 115.657 0.033 RESID 623 (N): HA 4.423 4.423 4.539 -0.116 RESID 623 (N): C 175.711 175.711 176.531 -0.820 RESID 623 (N): CA 55.665 55.665 55.046 0.619 RESID 623 (N): CB 39.922 39.922 38.230 1.692 RESID 623 (N): H 7.507 7.507 7.595 -0.088 RESID 624 (K): N 116.857 116.857 117.988 -1.131 RESID 624 (K): HA 4.345 4.345 4.138 0.207 RESID 624 (K): C 174.230 174.230 177.540 -3.310 RESID 624 (K): CA 56.340 56.340 57.522 -1.181 RESID 624 (K): CB 33.664 33.664 32.940 0.725 RESID 624 (K): H 7.640 7.640 7.770 -0.130 RESID 625 (L): N 120.598 120.598 120.849 -0.251 RESID 625 (L): HA 4.356 4.356 4.220 0.136 RESID 625 (L): CA 53.334 53.334 53.873 -0.540 RESID 625 (L): CB 41.274 41.274 40.875 0.399 RESID 625 (L): H 7.364 7.364 7.402 -0.038 RESID 626 (P): HA 4.646 4.646 4.507 0.139 RESID 626 (P): C 172.983 172.983 177.862 -4.879 RESID 626 (P): CA 62.363 62.363 62.465 -0.102 RESID 626 (P): CB 32.472 32.472 32.690 -0.218 RESID 627 (G): N 110.913 110.913 109.242 1.671 RESID 627 (G): C 174.242 174.242 176.457 -2.215 RESID 627 (G): CA 48.589 48.589 47.425 1.164 RESID 627 (G): H 8.964 8.964 8.660 0.304 RESID 628 (E): N 119.239 119.239 121.135 -1.896 RESID 628 (E): HA 4.384 4.384 4.083 0.301 RESID 628 (E): C 172.733 172.733 179.233 -6.500 RESID 628 (E): CA 59.310 59.310 59.501 -0.191 RESID 628 (E): CB 28.840 28.840 29.105 -0.265 RESID 628 (E): H 9.493 9.493 8.741 0.752 RESID 629 (K): N 116.420 116.420 117.711 -1.291 RESID 629 (K): HA 4.665 4.665 4.131 0.534 RESID 629 (K): C 172.340 172.340 178.693 -6.353 RESID 629 (K): CA 55.558 55.558 59.146 -3.588 RESID 629 (K): CB 32.589 32.589 32.122 0.467 RESID 629 (K): H 8.017 8.017 7.429 0.588 RESID 630 (L): N 120.446 120.446 121.463 -1.017 RESID 630 (L): HA 4.116 4.116 4.096 0.020 RESID 630 (L): C 172.942 172.942 178.463 -5.521 RESID 630 (L): CA 57.244 57.244 57.691 -0.446 RESID 630 (L): CB 42.592 42.592 41.776 0.816 RESID 630 (L): H 7.960 7.960 7.946 0.014 RESID 631 (G): N 107.478 107.478 106.351 1.127 RESID 631 (G): C 174.674 174.674 176.314 -1.640 RESID 631 (G): CA 47.719 47.719 47.290 0.429 RESID 631 (G): H 8.126 8.126 8.284 -0.158 RESID 632 (R): N 120.720 120.720 121.073 -0.353 RESID 632 (R): HA 4.024 4.024 4.080 -0.056 RESID 632 (R): C 173.548 173.548 178.618 -5.070 RESID 632 (R): CA 57.325 57.325 59.224 -1.899 RESID 632 (R): CB 28.836 28.836 30.148 -1.312 RESID 632 (R): H 7.701 7.701 7.458 0.243 RESID 633 (V): N 118.875 118.875 120.355 -1.480 RESID 633 (V): HA 3.249 3.249 3.613 -0.364 RESID 633 (V): C 174.956 174.956 177.838 -2.882 RESID 633 (V): CA 66.759 66.759 65.994 0.765 RESID 633 (V): CB 30.461 30.461 31.166 -0.706 RESID 633 (V): H 6.956 6.956 7.751 -0.795 RESID 634 (V): N 117.257 117.257 118.548 -1.291 RESID 634 (V): HA 2.943 2.943 3.567 -0.624 RESID 634 (V): C 174.441 174.441 177.941 -3.500 RESID 634 (V): CA 67.280 67.280 66.897 0.383 RESID 634 (V): CB 31.065 31.065 31.183 -0.118 RESID 634 (V): H 6.967 6.967 8.619 -1.652 RESID 635 (H): N 117.724 117.724 118.881 -1.157 RESID 635 (H): HA 4.263 4.263 4.286 -0.023 RESID 635 (H): C 172.614 172.614 177.367 -4.753 RESID 635 (H): CA 59.873 59.873 59.878 -0.005 RESID 635 (H): CB 31.137 31.137 29.703 1.434 RESID 635 (H): H 7.643 7.643 7.608 0.035 RESID 636 (I): N 121.433 121.433 119.376 2.057 RESID 636 (I): HA 3.419 3.419 3.473 -0.054 RESID 636 (I): C 173.995 173.995 178.001 -4.006 RESID 636 (I): CA 66.007 66.007 65.212 0.795 RESID 636 (I): CB 38.107 38.107 37.575 0.532 RESID 636 (I): H 8.468 8.468 7.781 0.687 RESID 637 (I): N 117.186 117.186 118.901 -1.715 RESID 637 (I): HA 3.422 3.422 3.632 -0.210 RESID 637 (I): C 173.876 173.876 178.337 -4.461 RESID 637 (I): CA 65.449 65.449 65.341 0.108 RESID 637 (I): CB 37.358 37.358 37.508 -0.150 RESID 637 (I): H 7.544 7.544 7.461 0.083 RESID 638 (Q): N 115.896 115.896 118.818 -2.922 RESID 638 (Q): HA 3.894 3.894 3.981 -0.087 RESID 638 (Q): C 173.121 173.121 177.265 -4.144 RESID 638 (Q): CA 58.915 58.915 58.837 0.079 RESID 638 (Q): CB 28.260 28.260 28.829 -0.569 RESID 638 (Q): H 8.656 8.656 8.067 0.589 RESID 639 (S): N 111.390 111.390 111.127 0.263 RESID 639 (S): HA 4.151 4.151 4.360 -0.209 RESID 639 (S): C 175.580 175.580 175.487 0.093 RESID 639 (S): CA 60.556 60.556 59.988 0.568 RESID 639 (S): CB 63.382 63.382 63.657 -0.275 RESID 639 (S): H 8.008 8.008 7.796 0.212 RESID 640 (R): N 118.599 118.599 119.627 -1.028 RESID 640 (R): HA 4.371 4.371 4.261 0.110 RESID 640 (R): C 174.712 174.712 177.055 -2.343 RESID 640 (R): CA 56.354 56.354 56.912 -0.558 RESID 640 (R): CB 32.876 32.876 30.937 1.939 RESID 640 (R): H 7.502 7.502 7.629 -0.127 RESID 641 (E): N 117.907 117.907 120.585 -2.678 RESID 641 (E): HA 4.881 4.881 4.484 0.397 RESID 641 (E): CA 53.274 53.274 53.920 -0.646 RESID 641 (E): CB 28.751 28.751 30.610 -1.859 RESID 641 (E): H 7.906 7.906 7.887 0.019 RESID 642 (P): HA 4.429 4.429 4.353 0.076 RESID 642 (P): C 173.467 173.467 177.536 -4.069 RESID 642 (P): CA 64.119 64.119 64.026 0.093 RESID 642 (P): CB 31.794 31.794 32.147 -0.353 RESID 643 (S): N 113.841 113.841 113.292 0.549 RESID 643 (S): HA 4.423 4.423 4.245 0.178 RESID 643 (S): C 176.436 176.436 174.634 1.802 RESID 643 (S): CA 58.929 58.929 59.569 -0.640 RESID 643 (S): CB 63.473 63.473 63.291 0.182 RESID 643 (S): H 8.307 8.307 7.991 0.316 RESID 644 (L): N 123.432 123.432 119.717 3.715 RESID 644 (L): HA 4.366 4.366 4.220 0.146 RESID 644 (L): C 173.751 173.751 177.148 -3.397 RESID 644 (L): CA 55.360 55.360 55.871 -0.511 RESID 644 (L): CB 41.663 41.663 42.041 -0.378 RESID 644 (L): H 7.990 7.990 7.643 0.347 RESID 645 (K): N 122.030 122.030 116.006 6.024 RESID 645 (K): HA 4.208 4.208 3.893 0.315 RESID 645 (K): C 175.107 175.107 175.358 -0.251 RESID 645 (K): CA 57.102 57.102 56.999 0.103 RESID 645 (K): CB 32.667 32.667 31.453 1.214 RESID 645 (K): H 8.087 8.087 8.560 -0.473 RESID 646 (N): N 119.897 119.897 116.133 3.764 RESID 646 (N): HA 4.863 4.863 4.665 0.198 RESID 646 (N): C 176.439 176.439 176.152 0.287 RESID 646 (N): CA 52.888 52.888 53.584 -0.696 RESID 646 (N): CB 38.910 38.910 39.478 -0.568 RESID 646 (N): H 8.410 8.410 8.275 0.135 RESID 647 (S): N 116.088 116.088 114.015 2.073 RESID 647 (S): HA 4.426 4.426 4.245 0.181 RESID 647 (S): C 177.489 177.489 174.456 3.033 RESID 647 (S): CA 59.255 59.255 60.401 -1.146 RESID 647 (S): CB 63.884 63.884 63.294 0.590 RESID 647 (S): H 8.169 8.169 8.365 -0.196 RESID 648 (N): N 122.226 122.226 119.732 2.494 RESID 648 (N): HA 5.045 5.045 5.080 -0.035 RESID 648 (N): CA 50.791 50.791 49.974 0.817 RESID 648 (N): CB 39.395 39.395 39.654 -0.259 RESID 648 (N): H 8.508 8.508 7.996 0.512 RESID 649 (P): HA 4.437 4.437 4.657 -0.221 RESID 649 (P): C 174.842 174.842 175.928 -1.086 RESID 649 (P): CA 64.200 64.200 64.087 0.113 RESID 649 (P): CB 32.345 32.345 31.903 0.442 RESID 650 (D): N 115.531 115.531 116.732 -1.201 RESID 650 (D): HA 4.799 4.799 4.669 0.130 RESID 650 (D): C 176.762 176.762 175.500 1.262 RESID 650 (D): CA 54.082 54.082 54.281 -0.199 RESID 650 (D): CB 42.074 42.074 40.600 1.474 RESID 650 (D): H 8.152 8.152 8.611 -0.459 RESID 651 (E): N 118.623 118.623 119.451 -0.828 RESID 651 (E): HA 5.426 5.426 4.544 0.882 RESID 651 (E): C 177.397 177.397 174.375 3.022 RESID 651 (E): CA 55.809 55.809 55.830 -0.021 RESID 651 (E): CB 33.314 33.314 32.868 0.446 RESID 651 (E): H 7.495 7.495 7.635 -0.140 RESID 652 (I): N 123.206 123.206 122.206 1.000 RESID 652 (I): HA 4.527 4.527 4.465 0.062 RESID 652 (I): C 177.606 177.606 174.211 3.395 RESID 652 (I): CA 59.728 59.728 60.570 -0.842 RESID 652 (I): CB 40.912 40.912 40.927 -0.015 RESID 652 (I): H 9.112 9.112 8.394 0.718 RESID 653 (E): N 127.136 127.136 128.157 -1.021 RESID 653 (E): HA 4.797 4.797 4.511 0.286 RESID 653 (E): C 176.279 176.279 175.156 1.123 RESID 653 (E): CA 55.445 55.445 55.295 0.150 RESID 653 (E): CB 31.427 31.427 30.033 1.394 RESID 653 (E): H 8.618 8.618 8.585 0.033 RESID 654 (I): N 125.297 125.297 127.180 -1.883 RESID 654 (I): HA 3.901 3.901 4.251 -0.350 RESID 654 (I): C 178.345 178.345 174.911 3.434 RESID 654 (I): CA 60.670 60.670 60.964 -0.294 RESID 654 (I): CB 39.356 39.356 38.188 1.168 RESID 654 (I): H 8.957 8.957 8.355 0.602 RESID 655 (D): N 125.913 125.913 128.557 -2.644 RESID 655 (D): HA 5.236 5.236 4.776 0.460 RESID 655 (D): C 173.152 173.152 176.388 -3.236 RESID 655 (D): CA 51.504 51.504 51.856 -0.352 RESID 655 (D): CB 41.593 41.593 41.714 -0.121 RESID 655 (D): H 8.506 8.506 8.528 -0.022 RESID 656 (F): N 122.277 122.277 124.712 -2.435 RESID 656 (F): HA 3.975 3.975 4.269 -0.294 RESID 656 (F): C 174.703 174.703 177.386 -2.683 RESID 656 (F): CA 61.588 61.588 57.770 3.818 RESID 656 (F): CB 38.778 38.778 38.406 0.372 RESID 656 (F): H 9.289 9.289 8.871 0.418 RESID 657 (E): N 114.858 114.858 119.466 -4.608 RESID 657 (E): HA 4.341 4.341 4.214 0.127 RESID 657 (E): C 173.470 173.470 178.168 -4.698 RESID 657 (E): CA 58.309 58.309 59.183 -0.874 RESID 657 (E): CB 30.093 30.093 29.712 0.381 RESID 657 (E): H 8.673 8.673 8.388 0.285 RESID 658 (T): N 106.278 106.278 111.697 -5.419 RESID 658 (T): HA 4.519 4.519 4.424 0.095 RESID 658 (T): C 176.322 176.322 175.284 1.038 RESID 658 (T): CA 61.351 61.351 62.454 -1.103 RESID 658 (T): CB 69.766 69.766 70.318 -0.552 RESID 658 (T): H 7.525 7.525 7.820 -0.295 RESID 659 (L): N 121.640 121.640 124.163 -2.523 RESID 659 (L): HA 4.380 4.380 4.190 0.190 RESID 659 (L): C 174.995 174.995 176.414 -1.419 RESID 659 (L): CA 54.489 54.489 56.631 -2.142 RESID 659 (L): CB 43.383 43.383 42.938 0.445 RESID 659 (L): H 6.672 6.672 8.010 -1.338 RESID 660 (K): N 123.396 123.396 121.772 1.624 RESID 660 (K): HA 4.457 4.457 4.513 -0.056 RESID 660 (K): CA 55.679 55.679 54.395 1.284 RESID 660 (K): CB 31.727 31.727 32.770 -1.043 RESID 660 (K): H 10.024 10.024 8.421 1.603 RESID 661 (P): HA 4.183 4.183 4.283 -0.100 RESID 661 (P): C 172.798 172.798 178.598 -5.800 RESID 661 (P): CA 66.160 66.160 65.354 0.806 RESID 661 (P): CB 32.020 32.020 31.837 0.183 RESID 662 (S): N 110.281 110.281 114.125 -3.844 RESID 662 (S): HA 4.310 4.310 4.224 0.086 RESID 662 (S): C 173.679 173.679 176.551 -2.872 RESID 662 (S): CA 60.823 60.823 62.133 -1.310 RESID 662 (S): CB 61.735 61.735 62.449 -0.714 RESID 662 (S): H 8.581 8.581 8.399 0.182 RESID 663 (T): N 122.407 122.407 118.725 3.682 RESID 663 (T): HA 3.790 3.790 3.996 -0.206 RESID 663 (T): C 175.149 175.149 176.464 -1.315 RESID 663 (T): CA 65.916 65.916 65.961 -0.045 RESID 663 (T): CB 67.230 67.230 68.663 -1.433 RESID 663 (T): H 7.373 7.373 7.870 -0.497 RESID 664 (L): N 120.971 120.971 121.381 -0.410 RESID 664 (L): HA 3.801 3.801 3.684 0.117 RESID 664 (L): C 172.376 172.376 178.549 -6.173 RESID 664 (L): CA 58.590 58.590 58.207 0.383 RESID 664 (L): CB 40.907 40.907 41.214 -0.307 RESID 664 (L): H 8.043 8.043 7.539 0.504 RESID 665 (R): N 115.708 115.708 118.360 -2.652 RESID 665 (R): HA 4.208 4.208 3.898 0.310 RESID 665 (R): C 172.535 172.535 178.644 -6.109 RESID 665 (R): CA 57.483 57.483 59.122 -1.639 RESID 665 (R): CB 28.990 28.990 29.990 -1.000 RESID 665 (R): H 8.357 8.357 7.816 0.541 RESID 666 (E): N 122.889 122.889 119.920 2.969 RESID 666 (E): HA 4.205 4.205 4.060 0.145 RESID 666 (E): C 181.636 181.636 179.341 2.295 RESID 666 (E): CA 59.678 59.678 59.385 0.293 RESID 666 (E): CB 28.825 28.825 29.234 -0.409 RESID 666 (E): H 7.921 7.921 7.840 0.081 RESID 667 (L): N 119.805 119.805 118.702 1.103 RESID 667 (L): HA 4.126 4.126 4.085 0.041 RESID 667 (L): C 173.545 173.545 179.002 -5.457 RESID 667 (L): CA 58.106 58.106 57.779 0.327 RESID 667 (L): CB 43.071 43.071 41.586 1.485 RESID 667 (L): H 8.534 8.534 7.811 0.723 RESID 668 (E): N 120.485 120.485 120.208 0.277 RESID 668 (E): HA 3.807 3.807 4.015 -0.208 RESID 668 (E): C 172.719 172.719 179.224 -6.505 RESID 668 (E): CA 59.944 59.944 59.568 0.376 RESID 668 (E): CB 30.176 30.176 29.331 0.845 RESID 668 (E): H 8.697 8.697 7.680 1.017 RESID 669 (R): N 120.405 120.405 118.838 1.567 RESID 669 (R): HA 4.020 4.020 4.149 -0.129 RESID 669 (R): C 172.129 172.129 179.385 -7.256 RESID 669 (R): CA 59.942 59.942 59.361 0.581 RESID 669 (R): CB 30.338 30.338 30.431 -0.093 RESID 669 (R): H 8.214 8.214 8.079 0.135 RESID 670 (Y): N 120.203 120.203 119.050 1.153 RESID 670 (Y): HA 4.350 4.350 4.377 -0.027 RESID 670 (Y): C 172.860 172.860 177.885 -5.025 RESID 670 (Y): CA 61.338 61.338 61.022 0.316 RESID 670 (Y): CB 38.272 38.272 38.765 -0.493 RESID 670 (Y): H 8.041 8.041 7.694 0.347 RESID 671 (V): N 121.488 121.488 119.637 1.851 RESID 671 (V): HA 3.144 3.144 3.829 -0.685 RESID 671 (V): C 173.325 173.325 177.592 -4.267 RESID 671 (V): CA 67.488 67.488 65.054 2.434 RESID 671 (V): CB 31.439 31.439 31.193 0.246 RESID 671 (V): H 9.235 9.235 8.669 0.566 RESID 672 (T): N 115.337 115.337 116.502 -1.165 RESID 672 (T): HA 3.784 3.784 4.152 -0.368 RESID 672 (T): C 174.742 174.742 176.422 -1.680 RESID 672 (T): CA 66.890 66.890 66.916 -0.026 RESID 672 (T): CB 68.445 68.445 68.594 -0.149 RESID 672 (T): H 8.461 8.461 8.174 0.287 RESID 673 (S): N 116.636 116.636 117.669 -1.033 RESID 673 (S): HA 4.245 4.245 4.278 -0.033 RESID 673 (S): C 175.306 175.306 175.441 -0.135 RESID 673 (S): CA 61.461 61.461 60.764 0.697 RESID 673 (S): CB 62.786 62.786 62.980 -0.195 RESID 673 (S): H 7.573 7.573 7.819 -0.246 RESID 674 (C): N 118.474 118.474 118.095 0.379 RESID 674 (C): HA 4.181 4.181 4.503 -0.322 RESID 674 (C): C 175.008 175.008 176.775 -1.767 RESID 674 (C): CA 62.201 62.201 60.156 2.045 RESID 674 (C): CB 27.964 27.964 27.629 0.335 RESID 674 (C): H 7.516 7.516 7.588 -0.072 RESID 675 (L): N 118.335 118.335 119.586 -1.251 RESID 675 (L): HA 4.318 4.318 4.189 0.129 RESID 675 (L): C 174.067 174.067 176.709 -2.642 RESID 675 (L): CA 55.465 55.465 55.912 -0.447 RESID 675 (L): CB 42.618 42.618 42.505 0.113 RESID 675 (L): H 7.687 7.687 7.978 -0.291 RESID 676 (R): N 119.371 119.371 116.951 2.420 RESID 676 (R): HA 4.282 4.282 3.998 0.284 RESID 676 (R): C 175.345 175.345 175.393 -0.048 RESID 676 (R): CA 56.452 56.452 57.335 -0.883 RESID 676 (R): CB 30.221 30.221 30.234 -0.013 RESID 676 (R): H 7.814 7.814 7.787 0.027 RESID 677 (K): N 121.697 121.697 119.955 1.742 RESID 677 (K): HA 4.278 4.278 4.317 -0.039 RESID 677 (K): C 174.921 174.921 175.700 -0.779 RESID 677 (K): CA 56.387 56.387 56.382 0.005 RESID 677 (K): CB 32.960 32.960 33.989 -1.029 RESID 677 (K): H 8.054 8.054 8.408 -0.354 N HA C CA CB H RESID 602 (E): 2.568 0.127 -0.801 -0.866 1.083 -0.278 RESID 603 (E): 8.302 -0.196 -2.450 0.688 0.452 0.426 RESID 604 (E): 1.728 0.310 -3.316 -1.193 1.317 -0.257 RESID 605 (D): 0.104 0.180 -2.633 -1.559 0.225 -0.067 RESID 606 (K): 2.937 0.113 -1.793 -0.326 0.223 -0.097 RESID 607 (C): -1.749 0.074 3.519 -1.187 1.167 0.311 RESID 608 (K): -3.775 -0.032 ----- 0.571 0.308 0.298 RESID 609 (P): ----- -0.059 -1.305 0.436 -0.142 ----- RESID 610 (M): 1.715 0.067 -1.099 1.871 1.524 0.447 RESID 611 (S): 0.817 0.118 0.589 -0.579 1.165 0.509 RESID 612 (Y): -1.436 -0.204 -3.286 2.503 1.061 0.551 RESID 613 (E): -2.500 -0.162 2.472 -0.217 -0.150 0.519 RESID 614 (E): 1.372 -0.115 -7.303 0.537 1.080 -0.033 RESID 615 (K): 1.675 -0.338 -5.160 0.133 1.134 0.129 RESID 616 (R): -0.347 -0.582 -5.441 -0.672 -0.510 -0.112 RESID 617 (Q): 0.880 -0.428 -4.132 -0.209 0.328 0.303 RESID 618 (L): -0.232 -0.031 -4.989 0.312 -0.183 -0.222 RESID 619 (S): -5.044 -0.442 -3.603 -1.576 0.004 -1.144 RESID 620 (L): -2.030 -0.120 2.918 0.308 -0.397 0.321 RESID 621 (D): 1.554 0.030 -7.323 -0.055 -0.128 0.911 RESID 622 (I): 2.754 -0.089 -3.308 -0.114 -0.985 -0.086 RESID 623 (N): 0.033 -0.116 -0.820 0.619 1.692 -0.088 RESID 624 (K): -1.131 0.207 -3.310 -1.181 0.725 -0.130 RESID 625 (L): -0.251 0.136 ----- -0.540 0.399 -0.038 RESID 626 (P): ----- 0.139 -4.879 -0.102 -0.218 ----- RESID 627 (G): 1.671 ----- -2.215 1.164 ----- 0.304 RESID 628 (E): -1.896 0.301 -6.500 -0.191 -0.265 0.752 RESID 629 (K): -1.291 0.534 -6.353 -3.588 0.467 0.588 RESID 630 (L): -1.017 0.020 -5.521 -0.446 0.816 0.014 RESID 631 (G): 1.127 ----- -1.640 0.429 ----- -0.158 RESID 632 (R): -0.353 -0.056 -5.070 -1.899 -1.312 0.243 RESID 633 (V): -1.480 -0.364 -2.882 0.765 -0.706 -0.795 RESID 634 (V): -1.291 -0.624 -3.500 0.383 -0.118 -1.652 RESID 635 (H): -1.157 -0.023 -4.753 -0.005 1.434 0.035 RESID 636 (I): 2.057 -0.054 -4.006 0.795 0.532 0.687 RESID 637 (I): -1.715 -0.210 -4.461 0.108 -0.150 0.083 RESID 638 (Q): -2.922 -0.087 -4.144 0.079 -0.569 0.589 RESID 639 (S): 0.263 -0.209 0.093 0.568 -0.275 0.212 RESID 640 (R): -1.028 0.110 -2.343 -0.558 1.939 -0.127 RESID 641 (E): -2.678 0.397 ----- -0.646 -1.859 0.019 RESID 642 (P): ----- 0.076 -4.069 0.093 -0.353 ----- RESID 643 (S): 0.549 0.178 1.802 -0.640 0.182 0.316 RESID 644 (L): 3.715 0.146 -3.397 -0.511 -0.378 0.347 RESID 645 (K): 6.024 0.315 -0.251 0.103 1.214 -0.473 RESID 646 (N): 3.764 0.198 0.287 -0.696 -0.568 0.135 RESID 647 (S): 2.073 0.181 3.033 -1.146 0.590 -0.196 RESID 648 (N): 2.494 -0.035 ----- 0.817 -0.259 0.512 RESID 649 (P): ----- -0.221 -1.086 0.113 0.442 ----- RESID 650 (D): -1.201 0.130 1.262 -0.199 1.474 -0.459 RESID 651 (E): -0.828 0.882 3.022 -0.021 0.446 -0.140 RESID 652 (I): 1.000 0.062 3.395 -0.842 -0.015 0.718 RESID 653 (E): -1.021 0.286 1.123 0.150 1.394 0.033 RESID 654 (I): -1.883 -0.350 3.434 -0.294 1.168 0.602 RESID 655 (D): -2.644 0.460 -3.236 -0.352 -0.121 -0.022 RESID 656 (F): -2.435 -0.294 -2.683 3.818 0.372 0.418 RESID 657 (E): -4.608 0.127 -4.698 -0.874 0.381 0.285 RESID 658 (T): -5.419 0.095 1.038 -1.103 -0.552 -0.295 RESID 659 (L): -2.523 0.190 -1.419 -2.142 0.445 -1.338 RESID 660 (K): 1.624 -0.056 ----- 1.284 -1.043 1.603 RESID 661 (P): ----- -0.100 -5.800 0.806 0.183 ----- RESID 662 (S): -3.844 0.086 -2.872 -1.310 -0.714 0.182 RESID 663 (T): 3.682 -0.206 -1.315 -0.045 -1.433 -0.497 RESID 664 (L): -0.410 0.117 -6.173 0.383 -0.307 0.504 RESID 665 (R): -2.652 0.310 -6.109 -1.639 -1.000 0.541 RESID 666 (E): 2.969 0.145 2.295 0.293 -0.409 0.081 RESID 667 (L): 1.103 0.041 -5.457 0.327 1.485 0.723 RESID 668 (E): 0.277 -0.208 -6.505 0.376 0.845 1.017 RESID 669 (R): 1.567 -0.129 -7.256 0.581 -0.093 0.135 RESID 670 (Y): 1.153 -0.027 -5.025 0.316 -0.493 0.347 RESID 671 (V): 1.851 -0.685 -4.267 2.434 0.246 0.566 RESID 672 (T): -1.165 -0.368 -1.680 -0.026 -0.149 0.287 RESID 673 (S): -1.033 -0.033 -0.135 0.697 -0.195 -0.246 RESID 674 (C): 0.379 -0.322 -1.767 2.045 0.335 -0.072 RESID 675 (L): -1.251 0.129 -2.642 -0.447 0.113 -0.291 RESID 676 (R): 2.420 0.284 -0.048 -0.883 -0.013 0.027 RESID 677 (K): 1.742 -0.039 -0.779 0.005 -1.029 -0.354 DATA CS_STAT_INFO N RMS: 2.430 ppm Count: 72 Average Difference: -0.039 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 77 Average Difference: -0.010 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 3.749 ppm Count: 72 Average Difference: 2.314 +/- 2.971 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 77 Average Difference: 0.046 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 0.808 ppm Count: 75 Average Difference: -0.172 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 72 Average Difference: -0.115 +/- 0.507 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 116.946 -0.388 RESID 601 (S): HA 4.451 4.451 4.415 0.036 RESID 601 (S): C 176.730 176.730 174.409 2.321 RESID 601 (S): CA 58.451 58.451 58.763 -0.312 RESID 601 (S): CB 63.953 63.953 63.438 0.515 RESID 601 (S): H 8.359 8.359 7.917 0.442 RESID 602 (E): N 122.906 122.906 119.721 3.185 RESID 602 (E): HA 4.326 4.326 4.191 0.135 RESID 602 (E): C 174.634 174.634 175.390 -0.756 RESID 602 (E): CA 56.850 56.850 56.977 -0.127 RESID 602 (E): CB 30.233 30.233 29.338 0.895 RESID 602 (E): H 8.508 8.508 8.375 0.133 RESID 603 (E): N 121.247 121.247 117.153 4.094 RESID 603 (E): HA 4.239 4.239 4.328 -0.089 RESID 603 (E): C 174.165 174.165 174.962 -0.797 RESID 603 (E): CA 56.889 56.889 56.712 0.177 RESID 603 (E): CB 30.194 30.194 30.030 0.164 RESID 603 (E): H 8.380 8.380 8.149 0.231 RESID 604 (E): N 121.990 121.990 119.055 2.935 RESID 604 (E): HA 4.179 4.179 4.388 -0.209 RESID 604 (E): C 174.400 174.400 178.102 -3.702 RESID 604 (E): CA 57.653 57.653 57.376 0.278 RESID 604 (E): CB 30.122 30.122 30.013 0.109 RESID 604 (E): H 8.428 8.428 8.230 0.198 RESID 605 (D): N 120.083 120.083 120.320 -0.237 RESID 605 (D): HA 4.544 4.544 4.476 0.068 RESID 605 (D): C 174.523 174.523 176.704 -2.181 RESID 605 (D): CA 54.877 54.877 55.782 -0.905 RESID 605 (D): CB 40.810 40.810 40.879 -0.069 RESID 605 (D): H 8.423 8.423 8.394 0.029 RESID 606 (K): N 120.570 120.570 117.807 2.763 RESID 606 (K): HA 4.270 4.270 4.333 -0.063 RESID 606 (K): C 174.801 174.801 175.663 -0.862 RESID 606 (K): CA 56.528 56.528 55.298 1.230 RESID 606 (K): CB 32.579 32.579 31.952 0.627 RESID 606 (K): H 8.060 8.060 8.214 -0.154 RESID 607 (C): N 118.438 118.438 120.344 -1.906 RESID 607 (C): HA 4.369 4.369 4.375 -0.006 RESID 607 (C): C 177.603 177.603 174.159 3.444 RESID 607 (C): CA 58.242 58.242 58.709 -0.467 RESID 607 (C): CB 27.989 27.989 27.060 0.929 RESID 607 (C): H 8.061 8.061 7.544 0.517 RESID 608 (K): N 125.690 125.690 130.025 -4.335 RESID 608 (K): HA 4.551 4.551 4.677 -0.126 RESID 608 (K): CA 54.516 54.516 52.603 1.913 RESID 608 (K): CB 32.766 32.766 31.986 0.780 RESID 608 (K): H 8.378 8.378 8.285 0.093 RESID 609 (P): HA 4.335 4.335 4.394 -0.059 RESID 609 (P): C 174.437 174.437 176.110 -1.673 RESID 609 (P): CA 63.188 63.188 62.865 0.323 RESID 609 (P): CB 32.229 32.229 32.254 -0.025 RESID 610 (M): N 122.149 122.149 119.715 2.434 RESID 610 (M): HA 4.646 4.646 4.720 -0.074 RESID 610 (M): C 174.456 174.456 174.830 -0.374 RESID 610 (M): CA 56.029 56.029 54.365 1.664 RESID 610 (M): CB 35.912 35.912 35.056 0.856 RESID 610 (M): H 8.627 8.627 8.194 0.433 RESID 611 (S): N 119.481 119.481 116.910 2.571 RESID 611 (S): HA 4.541 4.541 4.659 -0.118 RESID 611 (S): C 176.345 176.345 175.481 0.864 RESID 611 (S): CA 56.944 56.944 55.831 1.113 RESID 611 (S): CB 65.731 65.731 65.186 0.545 RESID 611 (S): H 9.160 9.160 8.421 0.739 RESID 612 (Y): N 122.531 122.531 119.288 3.243 RESID 612 (Y): HA 3.982 3.982 4.372 -0.390 RESID 612 (Y): C 174.330 174.330 177.443 -3.113 RESID 612 (Y): CA 63.048 63.048 60.535 2.513 RESID 612 (Y): CB 38.093 38.093 37.711 0.382 RESID 612 (Y): H 9.159 9.159 8.505 0.654 RESID 613 (E): N 117.236 117.236 120.750 -3.514 RESID 613 (E): HA 3.838 3.838 4.044 -0.206 RESID 613 (E): C 181.728 181.728 178.825 2.903 RESID 613 (E): CA 59.956 59.956 60.197 -0.241 RESID 613 (E): CB 28.780 28.780 28.775 0.005 RESID 613 (E): H 8.797 8.797 8.337 0.460 RESID 614 (E): N 120.018 120.018 117.624 2.394 RESID 614 (E): HA 3.970 3.970 4.061 -0.091 RESID 614 (E): C 171.923 171.923 178.894 -6.971 RESID 614 (E): CA 59.598 59.598 59.217 0.381 RESID 614 (E): CB 30.452 30.452 29.211 1.241 RESID 614 (E): H 7.784 7.784 8.562 -0.778 RESID 615 (K): N 121.211 121.211 120.662 0.549 RESID 615 (K): HA 3.683 3.683 3.902 -0.219 RESID 615 (K): C 174.044 174.044 178.756 -4.712 RESID 615 (K): CA 60.233 60.233 60.304 -0.071 RESID 615 (K): CB 33.466 33.466 32.516 0.950 RESID 615 (K): H 8.097 8.097 7.862 0.235 RESID 616 (R): N 119.207 119.207 119.057 0.150 RESID 616 (R): HA 3.430 3.430 4.077 -0.647 RESID 616 (R): C 173.133 173.133 178.902 -5.769 RESID 616 (R): CA 59.140 59.140 58.904 0.236 RESID 616 (R): CB 29.621 29.621 29.277 0.344 RESID 616 (R): H 8.440 8.440 8.647 -0.207 RESID 617 (Q): N 118.793 118.793 119.645 -0.852 RESID 617 (Q): HA 3.727 3.727 4.155 -0.428 RESID 617 (Q): C 174.511 174.511 177.907 -3.396 RESID 617 (Q): CA 58.147 58.147 58.371 -0.224 RESID 617 (Q): CB 28.205 28.205 28.195 0.010 RESID 617 (Q): H 8.056 8.056 7.608 0.448 RESID 618 (L): N 120.233 120.233 120.561 -0.328 RESID 618 (L): HA 4.184 4.184 3.991 0.193 RESID 618 (L): C 173.723 173.723 178.630 -4.907 RESID 618 (L): CA 57.754 57.754 58.161 -0.407 RESID 618 (L): CB 41.135 41.135 41.810 -0.675 RESID 618 (L): H 7.656 7.656 7.794 -0.138 RESID 619 (S): N 111.701 111.701 115.951 -4.250 RESID 619 (S): HA 3.685 3.685 4.136 -0.451 RESID 619 (S): C 173.637 173.637 176.841 -3.204 RESID 619 (S): CA 60.665 60.665 61.828 -1.163 RESID 619 (S): CB 63.231 63.231 63.042 0.189 RESID 619 (S): H 7.506 7.506 8.745 -1.239 RESID 620 (L): N 120.516 120.516 122.624 -2.108 RESID 620 (L): HA 4.006 4.006 4.197 -0.191 RESID 620 (L): C 181.061 181.061 178.006 3.055 RESID 620 (L): CA 58.042 58.042 57.393 0.649 RESID 620 (L): CB 41.536 41.536 42.069 -0.533 RESID 620 (L): H 7.930 7.930 7.276 0.654 RESID 621 (D): N 122.127 122.127 120.503 1.624 RESID 621 (D): HA 4.312 4.312 4.300 0.012 RESID 621 (D): C 171.744 171.744 179.131 -7.387 RESID 621 (D): CA 57.676 57.676 57.705 -0.029 RESID 621 (D): CB 40.301 40.301 40.807 -0.506 RESID 621 (D): H 8.714 8.714 8.424 0.290 RESID 622 (I): N 120.694 120.694 118.279 2.415 RESID 622 (I): HA 3.652 3.652 3.762 -0.110 RESID 622 (I): C 173.704 173.704 178.031 -4.327 RESID 622 (I): CA 65.318 65.318 64.692 0.626 RESID 622 (I): CB 37.012 37.012 37.705 -0.693 RESID 622 (I): H 8.380 8.380 8.386 -0.006 RESID 623 (N): N 115.690 115.690 117.532 -1.842 RESID 623 (N): HA 4.423 4.423 4.471 -0.048 RESID 623 (N): C 175.711 175.711 176.538 -0.827 RESID 623 (N): CA 55.665 55.665 55.781 -0.116 RESID 623 (N): CB 39.922 39.922 38.674 1.248 RESID 623 (N): H 7.507 7.507 7.676 -0.169 RESID 624 (K): N 116.857 116.857 118.077 -1.220 RESID 624 (K): HA 4.345 4.345 4.125 0.220 RESID 624 (K): C 174.230 174.230 176.879 -2.649 RESID 624 (K): CA 56.340 56.340 57.424 -1.084 RESID 624 (K): CB 33.664 33.664 32.795 0.869 RESID 624 (K): H 7.640 7.640 7.795 -0.155 RESID 625 (L): N 120.598 120.598 120.149 0.449 RESID 625 (L): HA 4.356 4.356 4.308 0.048 RESID 625 (L): CA 53.334 53.334 53.003 0.331 RESID 625 (L): CB 41.274 41.274 41.353 -0.079 RESID 625 (L): H 7.364 7.364 7.188 0.176 RESID 626 (P): HA 4.646 4.646 4.515 0.131 RESID 626 (P): C 172.983 172.983 177.889 -4.906 RESID 626 (P): CA 62.363 62.363 62.299 0.064 RESID 626 (P): CB 32.472 32.472 32.681 -0.209 RESID 627 (G): N 110.913 110.913 109.066 1.847 RESID 627 (G): C 174.242 174.242 176.323 -2.081 RESID 627 (G): CA 48.589 48.589 47.042 1.547 RESID 627 (G): H 8.964 8.964 8.628 0.336 RESID 628 (E): N 119.239 119.239 121.180 -1.941 RESID 628 (E): HA 4.384 4.384 4.059 0.325 RESID 628 (E): C 172.733 172.733 179.260 -6.527 RESID 628 (E): CA 59.310 59.310 59.753 -0.443 RESID 628 (E): CB 28.840 28.840 29.447 -0.607 RESID 628 (E): H 9.493 9.493 8.783 0.710 RESID 629 (K): N 116.420 116.420 118.098 -1.678 RESID 629 (K): HA 4.665 4.665 4.174 0.491 RESID 629 (K): C 172.340 172.340 178.996 -6.656 RESID 629 (K): CA 55.558 55.558 58.028 -2.470 RESID 629 (K): CB 32.589 32.589 31.893 0.696 RESID 629 (K): H 8.017 8.017 7.805 0.212 RESID 630 (L): N 120.446 120.446 120.988 -0.542 RESID 630 (L): HA 4.116 4.116 4.038 0.078 RESID 630 (L): C 172.942 172.942 178.631 -5.689 RESID 630 (L): CA 57.244 57.244 58.486 -1.242 RESID 630 (L): CB 42.592 42.592 41.780 0.812 RESID 630 (L): H 7.960 7.960 7.369 0.592 RESID 631 (G): N 107.478 107.478 105.445 2.033 RESID 631 (G): C 174.674 174.674 176.577 -1.903 RESID 631 (G): CA 47.719 47.719 47.343 0.376 RESID 631 (G): H 8.126 8.126 8.154 -0.028 RESID 632 (R): N 120.720 120.720 120.817 -0.097 RESID 632 (R): HA 4.024 4.024 4.125 -0.101 RESID 632 (R): C 173.548 173.548 178.613 -5.065 RESID 632 (R): CA 57.325 57.325 59.393 -2.068 RESID 632 (R): CB 28.836 28.836 30.421 -1.585 RESID 632 (R): H 7.701 7.701 7.407 0.294 RESID 633 (V): N 118.875 118.875 119.468 -0.593 RESID 633 (V): HA 3.249 3.249 3.668 -0.419 RESID 633 (V): C 174.956 174.956 177.953 -2.997 RESID 633 (V): CA 66.759 66.759 66.707 0.052 RESID 633 (V): CB 30.461 30.461 31.765 -1.304 RESID 633 (V): H 6.956 6.956 8.094 -1.138 RESID 634 (V): N 117.257 117.257 116.756 0.501 RESID 634 (V): HA 2.943 2.943 3.554 -0.611 RESID 634 (V): C 174.441 174.441 176.995 -2.554 RESID 634 (V): CA 67.280 67.280 66.653 0.627 RESID 634 (V): CB 31.065 31.065 31.256 -0.191 RESID 634 (V): H 6.967 6.967 8.403 -1.436 RESID 635 (H): N 117.724 117.724 118.993 -1.269 RESID 635 (H): HA 4.263 4.263 4.273 -0.010 RESID 635 (H): C 172.614 172.614 177.346 -4.732 RESID 635 (H): CA 59.873 59.873 59.322 0.552 RESID 635 (H): CB 31.137 31.137 30.211 0.926 RESID 635 (H): H 7.643 7.643 7.598 0.045 RESID 636 (I): N 121.433 121.433 119.103 2.330 RESID 636 (I): HA 3.419 3.419 3.317 0.102 RESID 636 (I): C 173.995 173.995 177.917 -3.922 RESID 636 (I): CA 66.007 66.007 64.659 1.348 RESID 636 (I): CB 38.107 38.107 37.374 0.733 RESID 636 (I): H 8.468 8.468 7.631 0.837 RESID 637 (I): N 117.186 117.186 119.207 -2.021 RESID 637 (I): HA 3.422 3.422 3.611 -0.189 RESID 637 (I): C 173.876 173.876 177.514 -3.638 RESID 637 (I): CA 65.449 65.449 66.052 -0.603 RESID 637 (I): CB 37.358 37.358 37.775 -0.416 RESID 637 (I): H 7.544 7.544 7.479 0.065 RESID 638 (Q): N 115.896 115.896 117.078 -1.182 RESID 638 (Q): HA 3.894 3.894 3.958 -0.064 RESID 638 (Q): C 173.121 173.121 177.140 -4.019 RESID 638 (Q): CA 58.915 58.915 58.129 0.786 RESID 638 (Q): CB 28.260 28.260 28.384 -0.124 RESID 638 (Q): H 8.656 8.656 7.794 0.862 RESID 639 (S): N 111.390 111.390 114.272 -2.882 RESID 639 (S): HA 4.151 4.151 4.161 -0.010 RESID 639 (S): C 175.580 175.580 175.661 -0.081 RESID 639 (S): CA 60.556 60.556 60.381 0.175 RESID 639 (S): CB 63.382 63.382 63.354 0.028 RESID 639 (S): H 8.008 8.008 7.662 0.346 RESID 640 (R): N 118.599 118.599 119.708 -1.109 RESID 640 (R): HA 4.371 4.371 4.393 -0.022 RESID 640 (R): C 174.712 174.712 176.674 -1.962 RESID 640 (R): CA 56.354 56.354 56.190 0.164 RESID 640 (R): CB 32.876 32.876 31.501 1.375 RESID 640 (R): H 7.502 7.502 7.438 0.064 RESID 641 (E): N 117.907 117.907 122.572 -4.665 RESID 641 (E): HA 4.881 4.881 4.231 0.650 RESID 641 (E): CA 53.274 53.274 55.735 -2.461 RESID 641 (E): CB 28.751 28.751 29.929 -1.178 RESID 641 (E): H 7.906 7.906 8.094 -0.188 RESID 642 (P): HA 4.429 4.429 4.343 0.086 RESID 642 (P): C 173.467 173.467 177.702 -4.235 RESID 642 (P): CA 64.119 64.119 64.425 -0.306 RESID 642 (P): CB 31.794 31.794 31.880 -0.086 RESID 643 (S): N 113.841 113.841 113.132 0.709 RESID 643 (S): HA 4.423 4.423 4.229 0.194 RESID 643 (S): C 176.436 176.436 174.254 2.182 RESID 643 (S): CA 58.929 58.929 59.978 -1.049 RESID 643 (S): CB 63.473 63.473 62.949 0.524 RESID 643 (S): H 8.307 8.307 8.276 0.031 RESID 644 (L): N 123.432 123.432 121.046 2.386 RESID 644 (L): HA 4.366 4.366 4.127 0.239 RESID 644 (L): C 173.751 173.751 176.285 -2.534 RESID 644 (L): CA 55.360 55.360 55.794 -0.434 RESID 644 (L): CB 41.663 41.663 39.989 1.674 RESID 644 (L): H 7.990 7.990 7.904 0.086 RESID 645 (K): N 122.030 122.030 123.430 -1.400 RESID 645 (K): HA 4.208 4.208 4.444 -0.236 RESID 645 (K): C 175.107 175.107 175.342 -0.235 RESID 645 (K): CA 57.102 57.102 55.303 1.799 RESID 645 (K): CB 32.667 32.667 33.168 -0.501 RESID 645 (K): H 8.087 8.087 7.950 0.137 RESID 646 (N): N 119.897 119.897 119.049 0.848 RESID 646 (N): HA 4.863 4.863 4.589 0.274 RESID 646 (N): C 176.439 176.439 176.446 -0.007 RESID 646 (N): CA 52.888 52.888 53.810 -0.922 RESID 646 (N): CB 38.910 38.910 39.204 -0.294 RESID 646 (N): H 8.410 8.410 8.146 0.264 RESID 647 (S): N 116.088 116.088 116.645 -0.557 RESID 647 (S): HA 4.426 4.426 4.220 0.206 RESID 647 (S): C 177.489 177.489 174.283 3.206 RESID 647 (S): CA 59.255 59.255 59.860 -0.605 RESID 647 (S): CB 63.884 63.884 63.658 0.226 RESID 647 (S): H 8.169 8.169 8.492 -0.323 RESID 648 (N): N 122.226 122.226 119.146 3.080 RESID 648 (N): HA 5.045 5.045 5.011 0.034 RESID 648 (N): CA 50.791 50.791 50.423 0.367 RESID 648 (N): CB 39.395 39.395 39.697 -0.302 RESID 648 (N): H 8.508 8.508 8.063 0.445 RESID 649 (P): HA 4.437 4.437 4.399 0.038 RESID 649 (P): C 174.842 174.842 176.591 -1.749 RESID 649 (P): CA 64.200 64.200 64.210 -0.010 RESID 649 (P): CB 32.345 32.345 31.796 0.549 RESID 650 (D): N 115.531 115.531 117.645 -2.114 RESID 650 (D): HA 4.799 4.799 4.512 0.287 RESID 650 (D): C 176.762 176.762 175.543 1.219 RESID 650 (D): CA 54.082 54.082 54.520 -0.438 RESID 650 (D): CB 42.074 42.074 40.683 1.391 RESID 650 (D): H 8.152 8.152 8.182 -0.030 RESID 651 (E): N 118.623 118.623 118.913 -0.290 RESID 651 (E): HA 5.426 5.426 4.522 0.904 RESID 651 (E): C 177.397 177.397 174.490 2.907 RESID 651 (E): CA 55.809 55.809 55.597 0.212 RESID 651 (E): CB 33.314 33.314 32.135 1.179 RESID 651 (E): H 7.495 7.495 7.614 -0.119 RESID 652 (I): N 123.206 123.206 123.861 -0.655 RESID 652 (I): HA 4.527 4.527 4.538 -0.011 RESID 652 (I): C 177.606 177.606 174.340 3.266 RESID 652 (I): CA 59.728 59.728 60.145 -0.417 RESID 652 (I): CB 40.912 40.912 41.057 -0.145 RESID 652 (I): H 9.112 9.112 8.488 0.624 RESID 653 (E): N 127.136 127.136 127.891 -0.755 RESID 653 (E): HA 4.797 4.797 4.562 0.235 RESID 653 (E): C 176.279 176.279 174.978 1.301 RESID 653 (E): CA 55.445 55.445 54.876 0.569 RESID 653 (E): CB 31.427 31.427 30.889 0.538 RESID 653 (E): H 8.618 8.618 8.698 -0.080 RESID 654 (I): N 125.297 125.297 126.469 -1.172 RESID 654 (I): HA 3.901 3.901 4.128 -0.227 RESID 654 (I): C 178.345 178.345 174.998 3.347 RESID 654 (I): CA 60.670 60.670 60.687 -0.017 RESID 654 (I): CB 39.356 39.356 37.917 1.439 RESID 654 (I): H 8.957 8.957 8.485 0.472 RESID 655 (D): N 125.913 125.913 127.754 -1.841 RESID 655 (D): HA 5.236 5.236 4.741 0.495 RESID 655 (D): C 173.152 173.152 176.290 -3.138 RESID 655 (D): CA 51.504 51.504 52.687 -1.183 RESID 655 (D): CB 41.593 41.593 41.560 0.033 RESID 655 (D): H 8.506 8.506 8.176 0.330 RESID 656 (F): N 122.277 122.277 123.197 -0.920 RESID 656 (F): HA 3.975 3.975 4.146 -0.171 RESID 656 (F): C 174.703 174.703 177.109 -2.406 RESID 656 (F): CA 61.588 61.588 58.580 3.009 RESID 656 (F): CB 38.778 38.778 38.668 0.110 RESID 656 (F): H 9.289 9.289 8.473 0.816 RESID 657 (E): N 114.858 114.858 118.475 -3.617 RESID 657 (E): HA 4.341 4.341 4.168 0.173 RESID 657 (E): C 173.470 173.470 177.886 -4.416 RESID 657 (E): CA 58.309 58.309 58.966 -0.657 RESID 657 (E): CB 30.093 30.093 29.462 0.631 RESID 657 (E): H 8.673 8.673 8.371 0.302 RESID 658 (T): N 106.278 106.278 111.402 -5.124 RESID 658 (T): HA 4.519 4.519 4.416 0.103 RESID 658 (T): C 176.322 176.322 175.054 1.268 RESID 658 (T): CA 61.351 61.351 62.159 -0.808 RESID 658 (T): CB 69.766 69.766 70.417 -0.651 RESID 658 (T): H 7.525 7.525 7.924 -0.399 RESID 659 (L): N 121.640 121.640 124.215 -2.575 RESID 659 (L): HA 4.380 4.380 4.212 0.168 RESID 659 (L): C 174.995 174.995 175.829 -0.834 RESID 659 (L): CA 54.489 54.489 56.324 -1.835 RESID 659 (L): CB 43.383 43.383 43.039 0.344 RESID 659 (L): H 6.672 6.672 8.017 -1.345 RESID 660 (K): N 123.396 123.396 122.678 0.718 RESID 660 (K): HA 4.457 4.457 4.563 -0.106 RESID 660 (K): CA 55.679 55.679 54.402 1.277 RESID 660 (K): CB 31.727 31.727 32.732 -1.005 RESID 660 (K): H 10.024 10.024 8.337 1.687 RESID 661 (P): HA 4.183 4.183 4.240 -0.057 RESID 661 (P): C 172.798 172.798 178.727 -5.929 RESID 661 (P): CA 66.160 66.160 65.506 0.654 RESID 661 (P): CB 32.020 32.020 31.767 0.253 RESID 662 (S): N 110.281 110.281 115.112 -4.831 RESID 662 (S): HA 4.310 4.310 4.078 0.232 RESID 662 (S): C 173.679 173.679 176.659 -2.980 RESID 662 (S): CA 60.823 60.823 61.934 -1.111 RESID 662 (S): CB 61.735 61.735 62.268 -0.533 RESID 662 (S): H 8.581 8.581 8.628 -0.047 RESID 663 (T): N 122.407 122.407 118.340 4.067 RESID 663 (T): HA 3.790 3.790 4.113 -0.323 RESID 663 (T): C 175.149 175.149 176.368 -1.219 RESID 663 (T): CA 65.916 65.916 66.157 -0.241 RESID 663 (T): CB 67.230 67.230 68.737 -1.507 RESID 663 (T): H 7.373 7.373 7.944 -0.571 RESID 664 (L): N 120.971 120.971 122.415 -1.444 RESID 664 (L): HA 3.801 3.801 3.847 -0.046 RESID 664 (L): C 172.376 172.376 178.345 -5.969 RESID 664 (L): CA 58.590 58.590 58.687 -0.097 RESID 664 (L): CB 40.907 40.907 41.755 -0.848 RESID 664 (L): H 8.043 8.043 7.825 0.218 RESID 665 (R): N 115.708 115.708 118.560 -2.852 RESID 665 (R): HA 4.208 4.208 3.873 0.335 RESID 665 (R): C 172.535 172.535 178.306 -5.771 RESID 665 (R): CA 57.483 57.483 59.133 -1.650 RESID 665 (R): CB 28.990 28.990 30.064 -1.074 RESID 665 (R): H 8.357 8.357 8.332 0.025 RESID 666 (E): N 122.889 122.889 118.739 4.150 RESID 666 (E): HA 4.205 4.205 4.109 0.096 RESID 666 (E): C 181.636 181.636 178.915 2.721 RESID 666 (E): CA 59.678 59.678 59.208 0.470 RESID 666 (E): CB 28.825 28.825 29.053 -0.228 RESID 666 (E): H 7.921 7.921 7.681 0.240 RESID 667 (L): N 119.805 119.805 118.619 1.186 RESID 667 (L): HA 4.126 4.126 4.095 0.031 RESID 667 (L): C 173.545 173.545 178.600 -5.055 RESID 667 (L): CA 58.106 58.106 57.447 0.659 RESID 667 (L): CB 43.071 43.071 41.597 1.474 RESID 667 (L): H 8.534 8.534 7.439 1.095 RESID 668 (E): N 120.485 120.485 119.325 1.160 RESID 668 (E): HA 3.807 3.807 3.908 -0.101 RESID 668 (E): C 172.719 172.719 179.153 -6.434 RESID 668 (E): CA 59.944 59.944 59.671 0.273 RESID 668 (E): CB 30.176 30.176 29.360 0.816 RESID 668 (E): H 8.697 8.697 7.750 0.947 RESID 669 (R): N 120.405 120.405 118.148 2.257 RESID 669 (R): HA 4.020 4.020 4.193 -0.173 RESID 669 (R): C 172.129 172.129 178.946 -6.817 RESID 669 (R): CA 59.942 59.942 59.094 0.848 RESID 669 (R): CB 30.338 30.338 30.508 -0.170 RESID 669 (R): H 8.214 8.214 8.014 0.200 RESID 670 (Y): N 120.203 120.203 119.617 0.586 RESID 670 (Y): HA 4.350 4.350 4.352 -0.002 RESID 670 (Y): C 172.860 172.860 178.262 -5.402 RESID 670 (Y): CA 61.338 61.338 61.296 0.042 RESID 670 (Y): CB 38.272 38.272 38.474 -0.202 RESID 670 (Y): H 8.041 8.041 7.842 0.199 RESID 671 (V): N 121.488 121.488 118.888 2.600 RESID 671 (V): HA 3.144 3.144 3.760 -0.616 RESID 671 (V): C 173.325 173.325 177.435 -4.110 RESID 671 (V): CA 67.488 67.488 65.850 1.638 RESID 671 (V): CB 31.439 31.439 31.976 -0.537 RESID 671 (V): H 9.235 9.235 8.692 0.543 RESID 672 (T): N 115.337 115.337 116.467 -1.130 RESID 672 (T): HA 3.784 3.784 4.067 -0.283 RESID 672 (T): C 174.742 174.742 176.298 -1.556 RESID 672 (T): CA 66.890 66.890 67.037 -0.147 RESID 672 (T): CB 68.445 68.445 68.561 -0.116 RESID 672 (T): H 8.461 8.461 7.739 0.722 RESID 673 (S): N 116.636 116.636 117.664 -1.028 RESID 673 (S): HA 4.245 4.245 4.219 0.026 RESID 673 (S): C 175.306 175.306 175.648 -0.342 RESID 673 (S): CA 61.461 61.461 61.309 0.152 RESID 673 (S): CB 62.786 62.786 62.911 -0.125 RESID 673 (S): H 7.573 7.573 7.704 -0.131 RESID 674 (C): N 118.474 118.474 118.667 -0.193 RESID 674 (C): HA 4.181 4.181 4.407 -0.226 RESID 674 (C): C 175.008 175.008 176.439 -1.431 RESID 674 (C): CA 62.201 62.201 61.085 1.116 RESID 674 (C): CB 27.964 27.964 28.023 -0.059 RESID 674 (C): H 7.516 7.516 7.488 0.028 RESID 675 (L): N 118.335 118.335 119.862 -1.527 RESID 675 (L): HA 4.318 4.318 4.155 0.163 RESID 675 (L): C 174.067 174.067 177.580 -3.513 RESID 675 (L): CA 55.465 55.465 56.634 -1.169 RESID 675 (L): CB 42.618 42.618 42.125 0.493 RESID 675 (L): H 7.687 7.687 8.418 -0.731 RESID 676 (R): N 119.371 119.371 116.377 2.994 RESID 676 (R): HA 4.282 4.282 3.873 0.409 RESID 676 (R): C 175.345 175.345 176.551 -1.206 RESID 676 (R): CA 56.452 56.452 58.966 -2.514 RESID 676 (R): CB 30.221 30.221 28.742 1.479 RESID 676 (R): H 7.814 7.814 8.407 -0.593 RESID 677 (K): N 121.697 121.697 117.584 4.113 RESID 677 (K): HA 4.278 4.278 4.284 -0.006 RESID 677 (K): C 174.921 174.921 175.682 -0.761 RESID 677 (K): CA 56.387 56.387 56.277 0.110 RESID 677 (K): CB 32.960 32.960 33.977 -1.017 RESID 677 (K): H 8.054 8.054 8.210 -0.156 N HA C CA CB H RESID 602 (E): 3.185 0.135 -0.756 -0.127 0.895 0.133 RESID 603 (E): 4.094 -0.089 -0.797 0.177 0.164 0.231 RESID 604 (E): 2.935 -0.209 -3.702 0.278 0.109 0.198 RESID 605 (D): -0.237 0.068 -2.181 -0.905 -0.069 0.029 RESID 606 (K): 2.763 -0.063 -0.862 1.230 0.627 -0.154 RESID 607 (C): -1.906 -0.006 3.444 -0.467 0.929 0.517 RESID 608 (K): -4.335 -0.126 ----- 1.913 0.780 0.093 RESID 609 (P): ----- -0.059 -1.673 0.323 -0.025 ----- RESID 610 (M): 2.434 -0.074 -0.374 1.664 0.856 0.433 RESID 611 (S): 2.571 -0.118 0.864 1.113 0.545 0.739 RESID 612 (Y): 3.243 -0.390 -3.113 2.513 0.382 0.654 RESID 613 (E): -3.514 -0.206 2.903 -0.241 0.005 0.460 RESID 614 (E): 2.394 -0.091 -6.971 0.381 1.241 -0.778 RESID 615 (K): 0.549 -0.219 -4.712 -0.071 0.950 0.235 RESID 616 (R): 0.150 -0.647 -5.769 0.236 0.344 -0.207 RESID 617 (Q): -0.852 -0.428 -3.396 -0.224 0.010 0.448 RESID 618 (L): -0.328 0.193 -4.907 -0.407 -0.675 -0.138 RESID 619 (S): -4.250 -0.451 -3.204 -1.163 0.189 -1.239 RESID 620 (L): -2.108 -0.191 3.055 0.649 -0.533 0.654 RESID 621 (D): 1.624 0.012 -7.387 -0.029 -0.506 0.290 RESID 622 (I): 2.415 -0.110 -4.327 0.626 -0.693 -0.006 RESID 623 (N): -1.842 -0.048 -0.827 -0.116 1.248 -0.169 RESID 624 (K): -1.220 0.220 -2.649 -1.084 0.869 -0.155 RESID 625 (L): 0.449 0.048 ----- 0.331 -0.079 0.176 RESID 626 (P): ----- 0.131 -4.906 0.064 -0.209 ----- RESID 627 (G): 1.847 ----- -2.081 1.547 ----- 0.336 RESID 628 (E): -1.941 0.325 -6.527 -0.443 -0.607 0.710 RESID 629 (K): -1.678 0.491 -6.656 -2.470 0.696 0.212 RESID 630 (L): -0.542 0.078 -5.689 -1.242 0.812 0.592 RESID 631 (G): 2.033 ----- -1.903 0.376 ----- -0.028 RESID 632 (R): -0.097 -0.101 -5.065 -2.068 -1.585 0.294 RESID 633 (V): -0.593 -0.419 -2.997 0.052 -1.304 -1.138 RESID 634 (V): 0.501 -0.611 -2.554 0.627 -0.191 -1.436 RESID 635 (H): -1.269 -0.010 -4.732 0.552 0.926 0.045 RESID 636 (I): 2.330 0.102 -3.922 1.348 0.733 0.837 RESID 637 (I): -2.021 -0.189 -3.638 -0.603 -0.416 0.065 RESID 638 (Q): -1.182 -0.064 -4.019 0.786 -0.124 0.862 RESID 639 (S): -2.882 -0.010 -0.081 0.175 0.028 0.346 RESID 640 (R): -1.109 -0.022 -1.962 0.164 1.375 0.064 RESID 641 (E): -4.665 0.650 ----- -2.461 -1.178 -0.188 RESID 642 (P): ----- 0.086 -4.235 -0.306 -0.086 ----- RESID 643 (S): 0.709 0.194 2.182 -1.049 0.524 0.031 RESID 644 (L): 2.386 0.239 -2.534 -0.434 1.674 0.086 RESID 645 (K): -1.400 -0.236 -0.235 1.799 -0.501 0.137 RESID 646 (N): 0.848 0.274 -0.007 -0.922 -0.294 0.264 RESID 647 (S): -0.557 0.206 3.206 -0.605 0.226 -0.323 RESID 648 (N): 3.080 0.034 ----- 0.367 -0.302 0.445 RESID 649 (P): ----- 0.038 -1.749 -0.010 0.549 ----- RESID 650 (D): -2.114 0.287 1.219 -0.438 1.391 -0.030 RESID 651 (E): -0.290 0.904 2.907 0.212 1.179 -0.119 RESID 652 (I): -0.655 -0.011 3.266 -0.417 -0.145 0.624 RESID 653 (E): -0.755 0.235 1.301 0.569 0.538 -0.080 RESID 654 (I): -1.172 -0.227 3.347 -0.017 1.439 0.472 RESID 655 (D): -1.841 0.495 -3.138 -1.183 0.033 0.330 RESID 656 (F): -0.920 -0.171 -2.406 3.009 0.110 0.816 RESID 657 (E): -3.617 0.173 -4.416 -0.657 0.631 0.302 RESID 658 (T): -5.124 0.103 1.268 -0.808 -0.651 -0.399 RESID 659 (L): -2.575 0.168 -0.834 -1.835 0.344 -1.345 RESID 660 (K): 0.718 -0.106 ----- 1.277 -1.005 1.687 RESID 661 (P): ----- -0.057 -5.929 0.654 0.253 ----- RESID 662 (S): -4.831 0.232 -2.980 -1.111 -0.533 -0.047 RESID 663 (T): 4.067 -0.323 -1.219 -0.241 -1.507 -0.571 RESID 664 (L): -1.444 -0.046 -5.969 -0.097 -0.848 0.218 RESID 665 (R): -2.852 0.335 -5.771 -1.650 -1.074 0.025 RESID 666 (E): 4.150 0.096 2.721 0.470 -0.228 0.240 RESID 667 (L): 1.186 0.031 -5.055 0.659 1.474 1.095 RESID 668 (E): 1.160 -0.101 -6.434 0.273 0.816 0.947 RESID 669 (R): 2.257 -0.173 -6.817 0.848 -0.170 0.200 RESID 670 (Y): 0.586 -0.002 -5.402 0.042 -0.202 0.199 RESID 671 (V): 2.600 -0.616 -4.110 1.638 -0.537 0.543 RESID 672 (T): -1.130 -0.283 -1.556 -0.147 -0.116 0.722 RESID 673 (S): -1.028 0.026 -0.342 0.152 -0.125 -0.131 RESID 674 (C): -0.193 -0.226 -1.431 1.116 -0.059 0.028 RESID 675 (L): -1.527 0.163 -3.513 -1.169 0.493 -0.731 RESID 676 (R): 2.994 0.409 -1.206 -2.514 1.479 -0.593 RESID 677 (K): 4.113 -0.006 -0.761 0.110 -1.017 -0.156 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 72 Average Difference: 0.092 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: -0.011 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.684 ppm Count: 72 Average Difference: 2.200 +/- 2.975 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 77 Average Difference: -0.004 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 75 Average Difference: -0.144 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 72 Average Difference: -0.130 +/- 0.543 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.803 -1.245 RESID 601 (S): HA 4.451 4.451 4.462 -0.011 RESID 601 (S): C 176.730 176.730 174.351 2.379 RESID 601 (S): CA 58.451 58.451 58.322 0.129 RESID 601 (S): CB 63.953 63.953 63.756 0.197 RESID 601 (S): H 8.359 8.359 8.411 -0.052 RESID 602 (E): N 122.906 122.906 119.386 3.520 RESID 602 (E): HA 4.326 4.326 4.102 0.224 RESID 602 (E): C 174.634 174.634 175.306 -0.672 RESID 602 (E): CA 56.850 56.850 57.273 -0.423 RESID 602 (E): CB 30.233 30.233 29.279 0.955 RESID 602 (E): H 8.508 8.508 8.621 -0.113 RESID 603 (E): N 121.247 121.247 117.290 3.957 RESID 603 (E): HA 4.239 4.239 4.259 -0.020 RESID 603 (E): C 174.165 174.165 177.363 -3.198 RESID 603 (E): CA 56.889 56.889 56.835 0.054 RESID 603 (E): CB 30.194 30.194 30.192 0.002 RESID 603 (E): H 8.380 8.380 8.291 0.089 RESID 604 (E): N 121.990 121.990 120.091 1.899 RESID 604 (E): HA 4.179 4.179 4.003 0.176 RESID 604 (E): C 174.400 174.400 177.176 -2.776 RESID 604 (E): CA 57.653 57.653 59.110 -1.457 RESID 604 (E): CB 30.122 30.122 29.008 1.114 RESID 604 (E): H 8.428 8.428 8.551 -0.123 RESID 605 (D): N 120.083 120.083 118.110 1.973 RESID 605 (D): HA 4.544 4.544 4.469 0.075 RESID 605 (D): C 174.523 174.523 177.523 -3.000 RESID 605 (D): CA 54.877 54.877 55.567 -0.690 RESID 605 (D): CB 40.810 40.810 40.659 0.151 RESID 605 (D): H 8.423 8.423 8.359 0.064 RESID 606 (K): N 120.570 120.570 117.675 2.895 RESID 606 (K): HA 4.270 4.270 4.160 0.110 RESID 606 (K): C 174.801 174.801 177.248 -2.447 RESID 606 (K): CA 56.528 56.528 57.813 -1.285 RESID 606 (K): CB 32.579 32.579 33.061 -0.482 RESID 606 (K): H 8.060 8.060 7.574 0.486 RESID 607 (C): N 118.438 118.438 119.356 -0.918 RESID 607 (C): HA 4.369 4.369 4.340 0.029 RESID 607 (C): C 177.603 177.603 174.282 3.321 RESID 607 (C): CA 58.242 58.242 59.036 -0.794 RESID 607 (C): CB 27.989 27.989 25.734 2.255 RESID 607 (C): H 8.061 8.061 7.713 0.348 RESID 608 (K): N 125.690 125.690 128.298 -2.608 RESID 608 (K): HA 4.551 4.551 4.564 -0.013 RESID 608 (K): CA 54.516 54.516 52.970 1.546 RESID 608 (K): CB 32.766 32.766 31.606 1.160 RESID 608 (K): H 8.378 8.378 8.106 0.272 RESID 609 (P): HA 4.335 4.335 4.471 -0.136 RESID 609 (P): C 174.437 174.437 176.020 -1.583 RESID 609 (P): CA 63.188 63.188 62.690 0.499 RESID 609 (P): CB 32.229 32.229 32.200 0.029 RESID 610 (M): N 122.149 122.149 120.899 1.250 RESID 610 (M): HA 4.646 4.646 4.833 -0.187 RESID 610 (M): C 174.456 174.456 176.046 -1.590 RESID 610 (M): CA 56.029 56.029 54.333 1.696 RESID 610 (M): CB 35.912 35.912 33.825 2.087 RESID 610 (M): H 8.627 8.627 8.303 0.324 RESID 611 (S): N 119.481 119.481 118.046 1.435 RESID 611 (S): HA 4.541 4.541 4.587 -0.046 RESID 611 (S): C 176.345 176.345 175.825 0.520 RESID 611 (S): CA 56.944 56.944 56.147 0.797 RESID 611 (S): CB 65.731 65.731 64.858 0.873 RESID 611 (S): H 9.160 9.160 8.570 0.590 RESID 612 (Y): N 122.531 122.531 120.672 1.859 RESID 612 (Y): HA 3.982 3.982 4.284 -0.302 RESID 612 (Y): C 174.330 174.330 177.589 -3.259 RESID 612 (Y): CA 63.048 63.048 60.211 2.837 RESID 612 (Y): CB 38.093 38.093 37.350 0.743 RESID 612 (Y): H 9.159 9.159 8.606 0.553 RESID 613 (E): N 117.236 117.236 120.822 -3.586 RESID 613 (E): HA 3.838 3.838 4.045 -0.207 RESID 613 (E): C 181.728 181.728 178.678 3.050 RESID 613 (E): CA 59.956 59.956 60.049 -0.093 RESID 613 (E): CB 28.780 28.780 28.893 -0.113 RESID 613 (E): H 8.797 8.797 8.403 0.394 RESID 614 (E): N 120.018 120.018 118.040 1.978 RESID 614 (E): HA 3.970 3.970 4.094 -0.124 RESID 614 (E): C 171.923 171.923 179.077 -7.154 RESID 614 (E): CA 59.598 59.598 58.944 0.654 RESID 614 (E): CB 30.452 30.452 29.446 1.006 RESID 614 (E): H 7.784 7.784 8.485 -0.701 RESID 615 (K): N 121.211 121.211 119.777 1.434 RESID 615 (K): HA 3.683 3.683 4.194 -0.511 RESID 615 (K): C 174.044 174.044 179.158 -5.114 RESID 615 (K): CA 60.233 60.233 59.944 0.289 RESID 615 (K): CB 33.466 33.466 32.819 0.647 RESID 615 (K): H 8.097 8.097 8.154 -0.057 RESID 616 (R): N 119.207 119.207 119.218 -0.011 RESID 616 (R): HA 3.430 3.430 4.025 -0.595 RESID 616 (R): C 173.133 173.133 178.665 -5.532 RESID 616 (R): CA 59.140 59.140 58.914 0.226 RESID 616 (R): CB 29.621 29.621 29.244 0.377 RESID 616 (R): H 8.440 8.440 8.525 -0.085 RESID 617 (Q): N 118.793 118.793 119.059 -0.266 RESID 617 (Q): HA 3.727 3.727 4.175 -0.448 RESID 617 (Q): C 174.511 174.511 177.840 -3.329 RESID 617 (Q): CA 58.147 58.147 58.578 -0.431 RESID 617 (Q): CB 28.205 28.205 28.667 -0.462 RESID 617 (Q): H 8.056 8.056 7.665 0.391 RESID 618 (L): N 120.233 120.233 119.528 0.705 RESID 618 (L): HA 4.184 4.184 4.017 0.167 RESID 618 (L): C 173.723 173.723 178.949 -5.226 RESID 618 (L): CA 57.754 57.754 57.726 0.028 RESID 618 (L): CB 41.135 41.135 41.618 -0.483 RESID 618 (L): H 7.656 7.656 7.793 -0.137 RESID 619 (S): N 111.701 111.701 115.156 -3.455 RESID 619 (S): HA 3.685 3.685 4.094 -0.409 RESID 619 (S): C 173.637 173.637 176.722 -3.085 RESID 619 (S): CA 60.665 60.665 61.787 -1.122 RESID 619 (S): CB 63.231 63.231 63.097 0.134 RESID 619 (S): H 7.506 7.506 7.773 -0.267 RESID 620 (L): N 120.516 120.516 123.188 -2.672 RESID 620 (L): HA 4.006 4.006 4.029 -0.023 RESID 620 (L): C 181.061 181.061 178.077 2.984 RESID 620 (L): CA 58.042 58.042 58.264 -0.222 RESID 620 (L): CB 41.536 41.536 42.018 -0.482 RESID 620 (L): H 7.930 7.930 7.368 0.562 RESID 621 (D): N 122.127 122.127 119.916 2.211 RESID 621 (D): HA 4.312 4.312 4.289 0.023 RESID 621 (D): C 171.744 171.744 179.044 -7.300 RESID 621 (D): CA 57.676 57.676 57.786 -0.110 RESID 621 (D): CB 40.301 40.301 40.823 -0.522 RESID 621 (D): H 8.714 8.714 8.306 0.407 RESID 622 (I): N 120.694 120.694 119.549 1.145 RESID 622 (I): HA 3.652 3.652 3.706 -0.054 RESID 622 (I): C 173.704 173.704 178.010 -4.306 RESID 622 (I): CA 65.318 65.318 65.329 -0.011 RESID 622 (I): CB 37.012 37.012 37.890 -0.878 RESID 622 (I): H 8.380 8.380 8.253 0.127 RESID 623 (N): N 115.690 115.690 117.167 -1.477 RESID 623 (N): HA 4.423 4.423 4.448 -0.025 RESID 623 (N): C 175.711 175.711 176.500 -0.789 RESID 623 (N): CA 55.665 55.665 56.036 -0.371 RESID 623 (N): CB 39.922 39.922 38.732 1.190 RESID 623 (N): H 7.507 7.507 8.075 -0.568 RESID 624 (K): N 116.857 116.857 118.690 -1.833 RESID 624 (K): HA 4.345 4.345 4.176 0.169 RESID 624 (K): C 174.230 174.230 177.450 -3.220 RESID 624 (K): CA 56.340 56.340 57.407 -1.067 RESID 624 (K): CB 33.664 33.664 33.032 0.632 RESID 624 (K): H 7.640 7.640 7.947 -0.307 RESID 625 (L): N 120.598 120.598 121.595 -0.997 RESID 625 (L): HA 4.356 4.356 4.247 0.109 RESID 625 (L): CA 53.334 53.334 54.071 -0.737 RESID 625 (L): CB 41.274 41.274 41.117 0.157 RESID 625 (L): H 7.364 7.364 7.735 -0.371 RESID 626 (P): HA 4.646 4.646 4.511 0.135 RESID 626 (P): C 172.983 172.983 177.805 -4.822 RESID 626 (P): CA 62.363 62.363 62.312 0.051 RESID 626 (P): CB 32.472 32.472 32.830 -0.358 RESID 627 (G): N 110.913 110.913 109.289 1.624 RESID 627 (G): C 174.242 174.242 176.391 -2.149 RESID 627 (G): CA 48.589 48.589 47.225 1.364 RESID 627 (G): H 8.964 8.964 8.628 0.336 RESID 628 (E): N 119.239 119.239 120.558 -1.319 RESID 628 (E): HA 4.384 4.384 4.045 0.339 RESID 628 (E): C 172.733 172.733 179.058 -6.325 RESID 628 (E): CA 59.310 59.310 59.691 -0.381 RESID 628 (E): CB 28.840 28.840 29.370 -0.530 RESID 628 (E): H 9.493 9.493 8.741 0.752 RESID 629 (K): N 116.420 116.420 117.910 -1.490 RESID 629 (K): HA 4.665 4.665 4.127 0.538 RESID 629 (K): C 172.340 172.340 179.016 -6.676 RESID 629 (K): CA 55.558 55.558 58.830 -3.272 RESID 629 (K): CB 32.589 32.589 31.933 0.656 RESID 629 (K): H 8.017 8.017 7.433 0.584 RESID 630 (L): N 120.446 120.446 120.771 -0.325 RESID 630 (L): HA 4.116 4.116 4.081 0.035 RESID 630 (L): C 172.942 172.942 178.250 -5.308 RESID 630 (L): CA 57.244 57.244 58.147 -0.903 RESID 630 (L): CB 42.592 42.592 41.750 0.842 RESID 630 (L): H 7.960 7.960 7.687 0.273 RESID 631 (G): N 107.478 107.478 106.682 0.796 RESID 631 (G): C 174.674 174.674 176.210 -1.536 RESID 631 (G): CA 47.719 47.719 47.372 0.347 RESID 631 (G): H 8.126 8.126 8.463 -0.337 RESID 632 (R): N 120.720 120.720 121.233 -0.513 RESID 632 (R): HA 4.024 4.024 3.965 0.059 RESID 632 (R): C 173.548 173.548 178.667 -5.119 RESID 632 (R): CA 57.325 57.325 59.175 -1.850 RESID 632 (R): CB 28.836 28.836 30.197 -1.361 RESID 632 (R): H 7.701 7.701 7.400 0.301 RESID 633 (V): N 118.875 118.875 120.700 -1.825 RESID 633 (V): HA 3.249 3.249 3.397 -0.148 RESID 633 (V): C 174.956 174.956 177.671 -2.715 RESID 633 (V): CA 66.759 66.759 66.606 0.154 RESID 633 (V): CB 30.461 30.461 31.567 -1.106 RESID 633 (V): H 6.956 6.956 7.665 -0.709 RESID 634 (V): N 117.257 117.257 118.347 -1.090 RESID 634 (V): HA 2.943 2.943 3.592 -0.649 RESID 634 (V): C 174.441 174.441 178.059 -3.618 RESID 634 (V): CA 67.280 67.280 65.552 1.728 RESID 634 (V): CB 31.065 31.065 30.399 0.666 RESID 634 (V): H 6.967 6.967 8.652 -1.685 RESID 635 (H): N 117.724 117.724 118.721 -0.997 RESID 635 (H): HA 4.263 4.263 4.254 0.009 RESID 635 (H): C 172.614 172.614 177.230 -4.616 RESID 635 (H): CA 59.873 59.873 60.116 -0.243 RESID 635 (H): CB 31.137 31.137 29.791 1.346 RESID 635 (H): H 7.643 7.643 7.532 0.111 RESID 636 (I): N 121.433 121.433 118.368 3.065 RESID 636 (I): HA 3.419 3.419 3.709 -0.290 RESID 636 (I): C 173.995 173.995 177.999 -4.004 RESID 636 (I): CA 66.007 66.007 64.447 1.560 RESID 636 (I): CB 38.107 38.107 37.703 0.404 RESID 636 (I): H 8.468 8.468 7.823 0.645 RESID 637 (I): N 117.186 117.186 120.440 -3.254 RESID 637 (I): HA 3.422 3.422 3.675 -0.253 RESID 637 (I): C 173.876 173.876 177.865 -3.989 RESID 637 (I): CA 65.449 65.449 65.102 0.347 RESID 637 (I): CB 37.358 37.358 37.952 -0.594 RESID 637 (I): H 7.544 7.544 7.540 0.004 RESID 638 (Q): N 115.896 115.896 117.452 -1.556 RESID 638 (Q): HA 3.894 3.894 4.047 -0.153 RESID 638 (Q): C 173.121 173.121 177.133 -4.012 RESID 638 (Q): CA 58.915 58.915 58.153 0.762 RESID 638 (Q): CB 28.260 28.260 28.414 -0.154 RESID 638 (Q): H 8.656 8.656 8.533 0.123 RESID 639 (S): N 111.390 111.390 114.672 -3.282 RESID 639 (S): HA 4.151 4.151 4.371 -0.220 RESID 639 (S): C 175.580 175.580 175.324 0.256 RESID 639 (S): CA 60.556 60.556 60.048 0.508 RESID 639 (S): CB 63.382 63.382 63.473 -0.091 RESID 639 (S): H 8.008 8.008 7.483 0.525 RESID 640 (R): N 118.599 118.599 119.237 -0.638 RESID 640 (R): HA 4.371 4.371 4.402 -0.031 RESID 640 (R): C 174.712 174.712 176.501 -1.789 RESID 640 (R): CA 56.354 56.354 55.891 0.463 RESID 640 (R): CB 32.876 32.876 31.434 1.442 RESID 640 (R): H 7.502 7.502 7.267 0.235 RESID 641 (E): N 117.907 117.907 121.733 -3.826 RESID 641 (E): HA 4.881 4.881 4.253 0.628 RESID 641 (E): CA 53.274 53.274 55.219 -1.945 RESID 641 (E): CB 28.751 28.751 30.277 -1.526 RESID 641 (E): H 7.906 7.906 7.917 -0.011 RESID 642 (P): HA 4.429 4.429 4.283 0.146 RESID 642 (P): C 173.467 173.467 177.679 -4.212 RESID 642 (P): CA 64.119 64.119 63.777 0.342 RESID 642 (P): CB 31.794 31.794 31.912 -0.118 RESID 643 (S): N 113.841 113.841 114.745 -0.904 RESID 643 (S): HA 4.423 4.423 4.153 0.270 RESID 643 (S): C 176.436 176.436 174.772 1.664 RESID 643 (S): CA 58.929 58.929 60.533 -1.604 RESID 643 (S): CB 63.473 63.473 62.895 0.578 RESID 643 (S): H 8.307 8.307 8.336 -0.029 RESID 644 (L): N 123.432 123.432 121.557 1.875 RESID 644 (L): HA 4.366 4.366 4.143 0.223 RESID 644 (L): C 173.751 173.751 175.448 -1.697 RESID 644 (L): CA 55.360 55.360 55.747 -0.387 RESID 644 (L): CB 41.663 41.663 41.158 0.504 RESID 644 (L): H 7.990 7.990 7.891 0.099 RESID 645 (K): N 122.030 122.030 124.197 -2.167 RESID 645 (K): HA 4.208 4.208 4.423 -0.215 RESID 645 (K): C 175.107 175.107 175.551 -0.444 RESID 645 (K): CA 57.102 57.102 55.523 1.579 RESID 645 (K): CB 32.667 32.667 32.617 0.050 RESID 645 (K): H 8.087 8.087 7.903 0.184 RESID 646 (N): N 119.897 119.897 117.577 2.320 RESID 646 (N): HA 4.863 4.863 4.888 -0.025 RESID 646 (N): C 176.439 176.439 175.591 0.848 RESID 646 (N): CA 52.888 52.888 53.250 -0.362 RESID 646 (N): CB 38.910 38.910 40.142 -1.232 RESID 646 (N): H 8.410 8.410 8.037 0.373 RESID 647 (S): N 116.088 116.088 114.484 1.604 RESID 647 (S): HA 4.426 4.426 4.485 -0.059 RESID 647 (S): C 177.489 177.489 174.626 2.863 RESID 647 (S): CA 59.255 59.255 59.064 0.191 RESID 647 (S): CB 63.884 63.884 63.753 0.131 RESID 647 (S): H 8.169 8.169 8.446 -0.277 RESID 648 (N): N 122.226 122.226 119.817 2.409 RESID 648 (N): HA 5.045 5.045 5.075 -0.030 RESID 648 (N): CA 50.791 50.791 50.177 0.614 RESID 648 (N): CB 39.395 39.395 39.527 -0.132 RESID 648 (N): H 8.508 8.508 7.865 0.643 RESID 649 (P): HA 4.437 4.437 4.457 -0.020 RESID 649 (P): C 174.842 174.842 176.015 -1.173 RESID 649 (P): CA 64.200 64.200 63.804 0.396 RESID 649 (P): CB 32.345 32.345 31.956 0.389 RESID 650 (D): N 115.531 115.531 117.070 -1.539 RESID 650 (D): HA 4.799 4.799 4.640 0.159 RESID 650 (D): C 176.762 176.762 175.964 0.798 RESID 650 (D): CA 54.082 54.082 54.197 -0.115 RESID 650 (D): CB 42.074 42.074 40.340 1.734 RESID 650 (D): H 8.152 8.152 8.261 -0.109 RESID 651 (E): N 118.623 118.623 119.517 -0.894 RESID 651 (E): HA 5.426 5.426 4.525 0.901 RESID 651 (E): C 177.397 177.397 174.174 3.223 RESID 651 (E): CA 55.809 55.809 55.838 -0.029 RESID 651 (E): CB 33.314 33.314 32.461 0.853 RESID 651 (E): H 7.495 7.495 7.702 -0.207 RESID 652 (I): N 123.206 123.206 122.489 0.717 RESID 652 (I): HA 4.527 4.527 4.417 0.110 RESID 652 (I): C 177.606 177.606 174.224 3.382 RESID 652 (I): CA 59.728 59.728 60.670 -0.942 RESID 652 (I): CB 40.912 40.912 41.037 -0.125 RESID 652 (I): H 9.112 9.112 8.292 0.820 RESID 653 (E): N 127.136 127.136 127.804 -0.668 RESID 653 (E): HA 4.797 4.797 4.526 0.271 RESID 653 (E): C 176.279 176.279 175.060 1.219 RESID 653 (E): CA 55.445 55.445 55.055 0.390 RESID 653 (E): CB 31.427 31.427 30.335 1.092 RESID 653 (E): H 8.618 8.618 8.592 0.026 RESID 654 (I): N 125.297 125.297 127.071 -1.774 RESID 654 (I): HA 3.901 3.901 4.369 -0.468 RESID 654 (I): C 178.345 178.345 175.410 2.935 RESID 654 (I): CA 60.670 60.670 61.061 -0.391 RESID 654 (I): CB 39.356 39.356 38.520 0.836 RESID 654 (I): H 8.957 8.957 8.449 0.508 RESID 655 (D): N 125.913 125.913 129.492 -3.579 RESID 655 (D): HA 5.236 5.236 4.993 0.243 RESID 655 (D): C 173.152 173.152 176.180 -3.028 RESID 655 (D): CA 51.504 51.504 52.520 -1.016 RESID 655 (D): CB 41.593 41.593 40.617 0.976 RESID 655 (D): H 8.506 8.506 8.729 -0.223 RESID 656 (F): N 122.277 122.277 123.245 -0.968 RESID 656 (F): HA 3.975 3.975 4.075 -0.100 RESID 656 (F): C 174.703 174.703 177.067 -2.364 RESID 656 (F): CA 61.588 61.588 59.860 1.728 RESID 656 (F): CB 38.778 38.778 39.011 -0.233 RESID 656 (F): H 9.289 9.289 8.797 0.492 RESID 657 (E): N 114.858 114.858 117.762 -2.904 RESID 657 (E): HA 4.341 4.341 4.140 0.201 RESID 657 (E): C 173.470 173.470 177.681 -4.211 RESID 657 (E): CA 58.309 58.309 58.830 -0.521 RESID 657 (E): CB 30.093 30.093 29.398 0.695 RESID 657 (E): H 8.673 8.673 8.288 0.385 RESID 658 (T): N 106.278 106.278 111.782 -5.504 RESID 658 (T): HA 4.519 4.519 4.405 0.114 RESID 658 (T): C 176.322 176.322 174.446 1.876 RESID 658 (T): CA 61.351 61.351 61.996 -0.645 RESID 658 (T): CB 69.766 69.766 70.251 -0.485 RESID 658 (T): H 7.525 7.525 8.039 -0.514 RESID 659 (L): N 121.640 121.640 123.641 -2.001 RESID 659 (L): HA 4.380 4.380 4.133 0.247 RESID 659 (L): C 174.995 174.995 175.813 -0.818 RESID 659 (L): CA 54.489 54.489 55.916 -1.427 RESID 659 (L): CB 43.383 43.383 42.708 0.675 RESID 659 (L): H 6.672 6.672 7.967 -1.295 RESID 660 (K): N 123.396 123.396 124.915 -1.519 RESID 660 (K): HA 4.457 4.457 4.495 -0.038 RESID 660 (K): CA 55.679 55.679 54.285 1.394 RESID 660 (K): CB 31.727 31.727 31.974 -0.247 RESID 660 (K): H 10.024 10.024 8.417 1.607 RESID 661 (P): HA 4.183 4.183 4.329 -0.146 RESID 661 (P): C 172.798 172.798 178.786 -5.988 RESID 661 (P): CA 66.160 66.160 65.714 0.446 RESID 661 (P): CB 32.020 32.020 31.927 0.093 RESID 662 (S): N 110.281 110.281 113.040 -2.759 RESID 662 (S): HA 4.310 4.310 4.173 0.137 RESID 662 (S): C 173.679 173.679 176.398 -2.719 RESID 662 (S): CA 60.823 60.823 61.872 -1.049 RESID 662 (S): CB 61.735 61.735 62.590 -0.855 RESID 662 (S): H 8.581 8.581 8.357 0.224 RESID 663 (T): N 122.407 122.407 117.570 4.837 RESID 663 (T): HA 3.790 3.790 4.138 -0.348 RESID 663 (T): C 175.149 175.149 176.090 -0.941 RESID 663 (T): CA 65.916 65.916 65.871 0.045 RESID 663 (T): CB 67.230 67.230 68.599 -1.369 RESID 663 (T): H 7.373 7.373 7.843 -0.470 RESID 664 (L): N 120.971 120.971 122.308 -1.337 RESID 664 (L): HA 3.801 3.801 3.773 0.028 RESID 664 (L): C 172.376 172.376 178.355 -5.979 RESID 664 (L): CA 58.590 58.590 58.260 0.330 RESID 664 (L): CB 40.907 40.907 41.380 -0.473 RESID 664 (L): H 8.043 8.043 7.639 0.404 RESID 665 (R): N 115.708 115.708 118.164 -2.456 RESID 665 (R): HA 4.208 4.208 3.885 0.323 RESID 665 (R): C 172.535 172.535 178.229 -5.694 RESID 665 (R): CA 57.483 57.483 59.203 -1.720 RESID 665 (R): CB 28.990 28.990 30.026 -1.036 RESID 665 (R): H 8.357 8.357 7.947 0.410 RESID 666 (E): N 122.889 122.889 118.927 3.962 RESID 666 (E): HA 4.205 4.205 4.115 0.090 RESID 666 (E): C 181.636 181.636 179.227 2.409 RESID 666 (E): CA 59.678 59.678 59.274 0.404 RESID 666 (E): CB 28.825 28.825 29.162 -0.337 RESID 666 (E): H 7.921 7.921 7.646 0.275 RESID 667 (L): N 119.805 119.805 118.981 0.824 RESID 667 (L): HA 4.126 4.126 4.195 -0.069 RESID 667 (L): C 173.545 173.545 178.800 -5.255 RESID 667 (L): CA 58.106 58.106 57.537 0.569 RESID 667 (L): CB 43.071 43.071 41.488 1.583 RESID 667 (L): H 8.534 8.534 7.452 1.082 RESID 668 (E): N 120.485 120.485 119.472 1.013 RESID 668 (E): HA 3.807 3.807 3.946 -0.139 RESID 668 (E): C 172.719 172.719 179.333 -6.614 RESID 668 (E): CA 59.944 59.944 59.739 0.205 RESID 668 (E): CB 30.176 30.176 29.262 0.914 RESID 668 (E): H 8.697 8.697 7.738 0.959 RESID 669 (R): N 120.405 120.405 118.069 2.336 RESID 669 (R): HA 4.020 4.020 4.155 -0.135 RESID 669 (R): C 172.129 172.129 178.899 -6.770 RESID 669 (R): CA 59.942 59.942 59.159 0.783 RESID 669 (R): CB 30.338 30.338 30.496 -0.158 RESID 669 (R): H 8.214 8.214 7.998 0.216 RESID 670 (Y): N 120.203 120.203 119.729 0.474 RESID 670 (Y): HA 4.350 4.350 4.314 0.036 RESID 670 (Y): C 172.860 172.860 177.863 -5.003 RESID 670 (Y): CA 61.338 61.338 62.044 -0.706 RESID 670 (Y): CB 38.272 38.272 38.718 -0.446 RESID 670 (Y): H 8.041 8.041 7.862 0.179 RESID 671 (V): N 121.488 121.488 118.785 2.703 RESID 671 (V): HA 3.144 3.144 3.684 -0.540 RESID 671 (V): C 173.325 173.325 177.388 -4.063 RESID 671 (V): CA 67.488 67.488 66.077 1.411 RESID 671 (V): CB 31.439 31.439 31.656 -0.217 RESID 671 (V): H 9.235 9.235 8.920 0.315 RESID 672 (T): N 115.337 115.337 115.513 -0.176 RESID 672 (T): HA 3.784 3.784 4.160 -0.377 RESID 672 (T): C 174.742 174.742 176.698 -1.956 RESID 672 (T): CA 66.890 66.890 66.694 0.196 RESID 672 (T): CB 68.445 68.445 68.388 0.057 RESID 672 (T): H 8.461 8.461 7.681 0.780 RESID 673 (S): N 116.636 116.636 117.957 -1.321 RESID 673 (S): HA 4.245 4.245 4.239 0.006 RESID 673 (S): C 175.306 175.306 175.441 -0.135 RESID 673 (S): CA 61.461 61.461 61.439 0.022 RESID 673 (S): CB 62.786 62.786 62.959 -0.173 RESID 673 (S): H 7.573 7.573 7.702 -0.129 RESID 674 (C): N 118.474 118.474 117.835 0.639 RESID 674 (C): HA 4.181 4.181 4.431 -0.250 RESID 674 (C): C 175.008 175.008 176.547 -1.539 RESID 674 (C): CA 62.201 62.201 61.111 1.090 RESID 674 (C): CB 27.964 27.964 28.239 -0.275 RESID 674 (C): H 7.516 7.516 7.933 -0.417 RESID 675 (L): N 118.335 118.335 118.884 -0.549 RESID 675 (L): HA 4.318 4.318 4.188 0.130 RESID 675 (L): C 174.067 174.067 177.283 -3.216 RESID 675 (L): CA 55.465 55.465 55.976 -0.511 RESID 675 (L): CB 42.618 42.618 41.926 0.692 RESID 675 (L): H 7.687 7.687 8.035 -0.348 RESID 676 (R): N 119.371 119.371 117.190 2.181 RESID 676 (R): HA 4.282 4.282 3.952 0.330 RESID 676 (R): C 175.345 175.345 176.366 -1.021 RESID 676 (R): CA 56.452 56.452 57.430 -0.978 RESID 676 (R): CB 30.221 30.221 29.826 0.395 RESID 676 (R): H 7.814 7.814 7.796 0.018 RESID 677 (K): N 121.697 121.697 116.952 4.745 RESID 677 (K): HA 4.278 4.278 3.962 0.316 RESID 677 (K): C 174.921 174.921 175.667 -0.746 RESID 677 (K): CA 56.387 56.387 58.559 -2.172 RESID 677 (K): CB 32.960 32.960 32.124 0.836 RESID 677 (K): H 8.054 8.054 8.545 -0.491 N HA C CA CB H RESID 602 (E): 3.520 0.224 -0.672 -0.423 0.955 -0.113 RESID 603 (E): 3.957 -0.020 -3.198 0.054 0.002 0.089 RESID 604 (E): 1.899 0.176 -2.776 -1.457 1.114 -0.123 RESID 605 (D): 1.973 0.075 -3.000 -0.690 0.151 0.064 RESID 606 (K): 2.895 0.110 -2.447 -1.285 -0.482 0.486 RESID 607 (C): -0.918 0.029 3.321 -0.794 2.255 0.348 RESID 608 (K): -2.608 -0.013 ----- 1.546 1.160 0.272 RESID 609 (P): ----- -0.136 -1.583 0.499 0.029 ----- RESID 610 (M): 1.250 -0.187 -1.590 1.696 2.087 0.324 RESID 611 (S): 1.435 -0.046 0.520 0.797 0.873 0.590 RESID 612 (Y): 1.859 -0.302 -3.259 2.837 0.743 0.553 RESID 613 (E): -3.586 -0.207 3.050 -0.093 -0.113 0.394 RESID 614 (E): 1.978 -0.124 -7.154 0.654 1.006 -0.701 RESID 615 (K): 1.434 -0.511 -5.114 0.289 0.647 -0.057 RESID 616 (R): -0.011 -0.595 -5.532 0.226 0.377 -0.085 RESID 617 (Q): -0.266 -0.448 -3.329 -0.431 -0.462 0.391 RESID 618 (L): 0.705 0.167 -5.226 0.028 -0.483 -0.137 RESID 619 (S): -3.455 -0.409 -3.085 -1.122 0.134 -0.267 RESID 620 (L): -2.672 -0.023 2.984 -0.222 -0.482 0.562 RESID 621 (D): 2.211 0.023 -7.300 -0.110 -0.522 0.407 RESID 622 (I): 1.145 -0.054 -4.306 -0.011 -0.878 0.127 RESID 623 (N): -1.477 -0.025 -0.789 -0.371 1.190 -0.568 RESID 624 (K): -1.833 0.169 -3.220 -1.067 0.632 -0.307 RESID 625 (L): -0.997 0.109 ----- -0.737 0.157 -0.371 RESID 626 (P): ----- 0.135 -4.822 0.051 -0.358 ----- RESID 627 (G): 1.624 ----- -2.149 1.364 ----- 0.336 RESID 628 (E): -1.319 0.339 -6.325 -0.381 -0.530 0.752 RESID 629 (K): -1.490 0.538 -6.676 -3.272 0.656 0.584 RESID 630 (L): -0.325 0.035 -5.308 -0.903 0.842 0.273 RESID 631 (G): 0.796 ----- -1.536 0.347 ----- -0.337 RESID 632 (R): -0.513 0.059 -5.119 -1.850 -1.361 0.301 RESID 633 (V): -1.825 -0.148 -2.715 0.154 -1.106 -0.709 RESID 634 (V): -1.090 -0.649 -3.618 1.728 0.666 -1.685 RESID 635 (H): -0.997 0.009 -4.616 -0.243 1.346 0.111 RESID 636 (I): 3.065 -0.290 -4.004 1.560 0.404 0.645 RESID 637 (I): -3.254 -0.253 -3.989 0.347 -0.594 0.004 RESID 638 (Q): -1.556 -0.153 -4.012 0.762 -0.154 0.123 RESID 639 (S): -3.282 -0.220 0.256 0.508 -0.091 0.525 RESID 640 (R): -0.638 -0.031 -1.789 0.463 1.442 0.235 RESID 641 (E): -3.826 0.628 ----- -1.945 -1.526 -0.011 RESID 642 (P): ----- 0.146 -4.212 0.342 -0.118 ----- RESID 643 (S): -0.904 0.270 1.664 -1.604 0.578 -0.029 RESID 644 (L): 1.875 0.223 -1.697 -0.387 0.504 0.099 RESID 645 (K): -2.167 -0.215 -0.444 1.579 0.050 0.184 RESID 646 (N): 2.320 -0.025 0.848 -0.362 -1.232 0.373 RESID 647 (S): 1.604 -0.059 2.863 0.191 0.131 -0.277 RESID 648 (N): 2.409 -0.030 ----- 0.614 -0.132 0.643 RESID 649 (P): ----- -0.020 -1.173 0.396 0.389 ----- RESID 650 (D): -1.539 0.159 0.798 -0.115 1.734 -0.109 RESID 651 (E): -0.894 0.901 3.223 -0.029 0.853 -0.207 RESID 652 (I): 0.717 0.110 3.382 -0.942 -0.125 0.820 RESID 653 (E): -0.668 0.271 1.219 0.390 1.092 0.026 RESID 654 (I): -1.774 -0.468 2.935 -0.391 0.836 0.508 RESID 655 (D): -3.579 0.243 -3.028 -1.016 0.976 -0.223 RESID 656 (F): -0.968 -0.100 -2.364 1.728 -0.233 0.492 RESID 657 (E): -2.904 0.201 -4.211 -0.521 0.695 0.385 RESID 658 (T): -5.504 0.114 1.876 -0.645 -0.485 -0.514 RESID 659 (L): -2.001 0.247 -0.818 -1.427 0.675 -1.295 RESID 660 (K): -1.519 -0.038 ----- 1.394 -0.247 1.607 RESID 661 (P): ----- -0.146 -5.988 0.446 0.093 ----- RESID 662 (S): -2.759 0.137 -2.719 -1.049 -0.855 0.224 RESID 663 (T): 4.837 -0.348 -0.941 0.045 -1.369 -0.470 RESID 664 (L): -1.337 0.028 -5.979 0.330 -0.473 0.404 RESID 665 (R): -2.456 0.323 -5.694 -1.720 -1.036 0.410 RESID 666 (E): 3.962 0.090 2.409 0.404 -0.337 0.275 RESID 667 (L): 0.824 -0.069 -5.255 0.569 1.583 1.082 RESID 668 (E): 1.013 -0.139 -6.614 0.205 0.914 0.959 RESID 669 (R): 2.336 -0.135 -6.770 0.783 -0.158 0.216 RESID 670 (Y): 0.474 0.036 -5.003 -0.706 -0.446 0.179 RESID 671 (V): 2.703 -0.540 -4.063 1.411 -0.217 0.315 RESID 672 (T): -0.176 -0.377 -1.956 0.196 0.057 0.780 RESID 673 (S): -1.321 0.006 -0.135 0.022 -0.173 -0.129 RESID 674 (C): 0.639 -0.250 -1.539 1.090 -0.275 -0.417 RESID 675 (L): -0.549 0.130 -3.216 -0.511 0.692 -0.348 RESID 676 (R): 2.181 0.330 -1.021 -0.978 0.395 0.018 RESID 677 (K): 4.745 0.316 -0.746 -2.172 0.836 -0.491 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 72 Average Difference: 0.109 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: -0.005 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 3.695 ppm Count: 72 Average Difference: 2.252 +/- 2.951 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 77 Average Difference: 0.049 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 75 Average Difference: -0.201 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 72 Average Difference: -0.118 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 120.388 -3.830 RESID 601 (S): HA 4.451 4.451 4.382 0.069 RESID 601 (S): C 176.730 176.730 175.158 1.572 RESID 601 (S): CA 58.451 58.451 58.603 -0.152 RESID 601 (S): CB 63.953 63.953 64.010 -0.057 RESID 601 (S): H 8.359 8.359 8.650 -0.291 RESID 602 (E): N 122.906 122.906 125.397 -2.491 RESID 602 (E): HA 4.326 4.326 4.107 0.219 RESID 602 (E): C 174.634 174.634 177.396 -2.762 RESID 602 (E): CA 56.850 56.850 58.734 -1.884 RESID 602 (E): CB 30.233 30.233 30.040 0.193 RESID 602 (E): H 8.508 8.508 8.644 -0.136 RESID 603 (E): N 121.247 121.247 117.470 3.777 RESID 603 (E): HA 4.239 4.239 4.349 -0.110 RESID 603 (E): C 174.165 174.165 175.564 -1.399 RESID 603 (E): CA 56.889 56.889 56.251 0.638 RESID 603 (E): CB 30.194 30.194 27.497 2.697 RESID 603 (E): H 8.380 8.380 8.531 -0.151 RESID 604 (E): N 121.990 121.990 117.559 4.431 RESID 604 (E): HA 4.179 4.179 4.227 -0.048 RESID 604 (E): C 174.400 174.400 178.073 -3.673 RESID 604 (E): CA 57.653 57.653 57.640 0.013 RESID 604 (E): CB 30.122 30.122 29.968 0.154 RESID 604 (E): H 8.428 8.428 7.597 0.831 RESID 605 (D): N 120.083 120.083 120.154 -0.071 RESID 605 (D): HA 4.544 4.544 4.289 0.255 RESID 605 (D): C 174.523 174.523 177.067 -2.544 RESID 605 (D): CA 54.877 54.877 56.674 -1.797 RESID 605 (D): CB 40.810 40.810 40.610 0.200 RESID 605 (D): H 8.423 8.423 8.372 0.051 RESID 606 (K): N 120.570 120.570 116.852 3.718 RESID 606 (K): HA 4.270 4.270 4.128 0.142 RESID 606 (K): C 174.801 174.801 176.772 -1.971 RESID 606 (K): CA 56.528 56.528 57.477 -0.949 RESID 606 (K): CB 32.579 32.579 31.989 0.590 RESID 606 (K): H 8.060 8.060 8.262 -0.202 RESID 607 (C): N 118.438 118.438 121.359 -2.921 RESID 607 (C): HA 4.369 4.369 4.248 0.121 RESID 607 (C): C 177.603 177.603 174.199 3.404 RESID 607 (C): CA 58.242 58.242 59.811 -1.569 RESID 607 (C): CB 27.989 27.989 27.428 0.561 RESID 607 (C): H 8.061 8.061 7.642 0.419 RESID 608 (K): N 125.690 125.690 127.601 -1.911 RESID 608 (K): HA 4.551 4.551 4.613 -0.062 RESID 608 (K): CA 54.516 54.516 52.947 1.569 RESID 608 (K): CB 32.766 32.766 32.050 0.716 RESID 608 (K): H 8.378 8.378 8.180 0.198 RESID 609 (P): HA 4.335 4.335 4.475 -0.140 RESID 609 (P): C 174.437 174.437 176.190 -1.753 RESID 609 (P): CA 63.188 63.188 62.583 0.605 RESID 609 (P): CB 32.229 32.229 32.199 0.030 RESID 610 (M): N 122.149 122.149 121.070 1.079 RESID 610 (M): HA 4.646 4.646 4.690 -0.044 RESID 610 (M): C 174.456 174.456 175.566 -1.110 RESID 610 (M): CA 56.029 56.029 54.028 2.001 RESID 610 (M): CB 35.912 35.912 31.878 4.034 RESID 610 (M): H 8.627 8.627 8.325 0.302 RESID 611 (S): N 119.481 119.481 118.675 0.806 RESID 611 (S): HA 4.541 4.541 4.386 0.155 RESID 611 (S): C 176.345 176.345 175.904 0.441 RESID 611 (S): CA 56.944 56.944 57.228 -0.284 RESID 611 (S): CB 65.731 65.731 64.619 1.112 RESID 611 (S): H 9.160 9.160 8.508 0.652 RESID 612 (Y): N 122.531 122.531 120.794 1.737 RESID 612 (Y): HA 3.982 3.982 4.217 -0.235 RESID 612 (Y): C 174.330 174.330 177.762 -3.432 RESID 612 (Y): CA 63.048 63.048 60.227 2.821 RESID 612 (Y): CB 38.093 38.093 37.245 0.848 RESID 612 (Y): H 9.159 9.159 8.603 0.556 RESID 613 (E): N 117.236 117.236 120.432 -3.196 RESID 613 (E): HA 3.838 3.838 4.048 -0.210 RESID 613 (E): C 181.728 181.728 179.193 2.535 RESID 613 (E): CA 59.956 59.956 60.387 -0.431 RESID 613 (E): CB 28.780 28.780 29.064 -0.284 RESID 613 (E): H 8.797 8.797 8.289 0.508 RESID 614 (E): N 120.018 120.018 117.420 2.598 RESID 614 (E): HA 3.970 3.970 4.026 -0.056 RESID 614 (E): C 171.923 171.923 178.927 -7.004 RESID 614 (E): CA 59.598 59.598 58.902 0.696 RESID 614 (E): CB 30.452 30.452 29.395 1.057 RESID 614 (E): H 7.784 7.784 7.966 -0.182 RESID 615 (K): N 121.211 121.211 119.939 1.272 RESID 615 (K): HA 3.683 3.683 3.860 -0.177 RESID 615 (K): C 174.044 174.044 179.117 -5.073 RESID 615 (K): CA 60.233 60.233 59.767 0.466 RESID 615 (K): CB 33.466 33.466 32.600 0.866 RESID 615 (K): H 8.097 8.097 8.098 -0.001 RESID 616 (R): N 119.207 119.207 118.885 0.322 RESID 616 (R): HA 3.430 3.430 4.059 -0.629 RESID 616 (R): C 173.133 173.133 178.725 -5.592 RESID 616 (R): CA 59.140 59.140 58.836 0.304 RESID 616 (R): CB 29.621 29.621 29.290 0.331 RESID 616 (R): H 8.440 8.440 8.507 -0.067 RESID 617 (Q): N 118.793 118.793 118.971 -0.178 RESID 617 (Q): HA 3.727 3.727 4.172 -0.445 RESID 617 (Q): C 174.511 174.511 177.974 -3.463 RESID 617 (Q): CA 58.147 58.147 58.376 -0.229 RESID 617 (Q): CB 28.205 28.205 28.071 0.134 RESID 617 (Q): H 8.056 8.056 7.598 0.458 RESID 618 (L): N 120.233 120.233 119.519 0.714 RESID 618 (L): HA 4.184 4.184 4.065 0.119 RESID 618 (L): C 173.723 173.723 178.965 -5.242 RESID 618 (L): CA 57.754 57.754 57.551 0.203 RESID 618 (L): CB 41.135 41.135 40.662 0.473 RESID 618 (L): H 7.656 7.656 8.066 -0.410 RESID 619 (S): N 111.701 111.701 116.040 -4.339 RESID 619 (S): HA 3.685 3.685 4.194 -0.509 RESID 619 (S): C 173.637 173.637 177.041 -3.404 RESID 619 (S): CA 60.665 60.665 61.837 -1.172 RESID 619 (S): CB 63.231 63.231 63.237 -0.006 RESID 619 (S): H 7.506 7.506 7.747 -0.241 RESID 620 (L): N 120.516 120.516 122.076 -1.560 RESID 620 (L): HA 4.006 4.006 4.126 -0.120 RESID 620 (L): C 181.061 181.061 178.081 2.980 RESID 620 (L): CA 58.042 58.042 57.712 0.329 RESID 620 (L): CB 41.536 41.536 42.214 -0.678 RESID 620 (L): H 7.930 7.930 7.369 0.561 RESID 621 (D): N 122.127 122.127 119.351 2.776 RESID 621 (D): HA 4.312 4.312 4.320 -0.008 RESID 621 (D): C 171.744 171.744 179.390 -7.646 RESID 621 (D): CA 57.676 57.676 57.592 0.084 RESID 621 (D): CB 40.301 40.301 40.485 -0.184 RESID 621 (D): H 8.714 8.714 8.284 0.430 RESID 622 (I): N 120.694 120.694 117.804 2.890 RESID 622 (I): HA 3.652 3.652 3.853 -0.201 RESID 622 (I): C 173.704 173.704 176.505 -2.801 RESID 622 (I): CA 65.318 65.318 64.467 0.851 RESID 622 (I): CB 37.012 37.012 37.811 -0.799 RESID 622 (I): H 8.380 8.380 8.297 0.083 RESID 623 (N): N 115.690 115.690 114.592 1.098 RESID 623 (N): HA 4.423 4.423 4.640 -0.217 RESID 623 (N): C 175.711 175.711 175.781 -0.070 RESID 623 (N): CA 55.665 55.665 53.992 1.673 RESID 623 (N): CB 39.922 39.922 38.677 1.245 RESID 623 (N): H 7.507 7.507 7.677 -0.170 RESID 624 (K): N 116.857 116.857 119.565 -2.708 RESID 624 (K): HA 4.345 4.345 4.389 -0.044 RESID 624 (K): C 174.230 174.230 177.108 -2.878 RESID 624 (K): CA 56.340 56.340 56.389 -0.049 RESID 624 (K): CB 33.664 33.664 33.925 -0.261 RESID 624 (K): H 7.640 7.640 7.966 -0.326 RESID 625 (L): N 120.598 120.598 119.740 0.858 RESID 625 (L): HA 4.356 4.356 4.480 -0.124 RESID 625 (L): CA 53.334 53.334 52.377 0.957 RESID 625 (L): CB 41.274 41.274 40.093 1.181 RESID 625 (L): H 7.364 7.364 7.566 -0.203 RESID 626 (P): HA 4.646 4.646 4.502 0.144 RESID 626 (P): C 172.983 172.983 178.030 -5.047 RESID 626 (P): CA 62.363 62.363 62.345 0.018 RESID 626 (P): CB 32.472 32.472 32.808 -0.336 RESID 627 (G): N 110.913 110.913 109.041 1.872 RESID 627 (G): C 174.242 174.242 176.499 -2.257 RESID 627 (G): CA 48.589 48.589 47.331 1.258 RESID 627 (G): H 8.964 8.964 8.633 0.331 RESID 628 (E): N 119.239 119.239 121.316 -2.077 RESID 628 (E): HA 4.384 4.384 4.089 0.295 RESID 628 (E): C 172.733 172.733 179.325 -6.592 RESID 628 (E): CA 59.310 59.310 59.663 -0.353 RESID 628 (E): CB 28.840 28.840 29.324 -0.484 RESID 628 (E): H 9.493 9.493 8.764 0.729 RESID 629 (K): N 116.420 116.420 118.670 -2.250 RESID 629 (K): HA 4.665 4.665 4.183 0.482 RESID 629 (K): C 172.340 172.340 178.936 -6.596 RESID 629 (K): CA 55.558 55.558 58.502 -2.944 RESID 629 (K): CB 32.589 32.589 32.017 0.572 RESID 629 (K): H 8.017 8.017 7.702 0.315 RESID 630 (L): N 120.446 120.446 121.301 -0.855 RESID 630 (L): HA 4.116 4.116 3.979 0.137 RESID 630 (L): C 172.942 172.942 178.682 -5.740 RESID 630 (L): CA 57.244 57.244 58.890 -1.646 RESID 630 (L): CB 42.592 42.592 41.750 0.842 RESID 630 (L): H 7.960 7.960 7.550 0.410 RESID 631 (G): N 107.478 107.478 105.178 2.300 RESID 631 (G): C 174.674 174.674 176.548 -1.874 RESID 631 (G): CA 47.719 47.719 47.284 0.435 RESID 631 (G): H 8.126 8.126 7.994 0.132 RESID 632 (R): N 120.720 120.720 121.612 -0.892 RESID 632 (R): HA 4.024 4.024 4.172 -0.148 RESID 632 (R): C 173.548 173.548 178.712 -5.164 RESID 632 (R): CA 57.325 57.325 58.958 -1.633 RESID 632 (R): CB 28.836 28.836 30.293 -1.457 RESID 632 (R): H 7.701 7.701 7.372 0.329 RESID 633 (V): N 118.875 118.875 119.817 -0.942 RESID 633 (V): HA 3.249 3.249 3.549 -0.300 RESID 633 (V): C 174.956 174.956 177.772 -2.816 RESID 633 (V): CA 66.759 66.759 66.871 -0.112 RESID 633 (V): CB 30.461 30.461 31.716 -1.255 RESID 633 (V): H 6.956 6.956 8.290 -1.334 RESID 634 (V): N 117.257 117.257 116.688 0.569 RESID 634 (V): HA 2.943 2.943 3.552 -0.609 RESID 634 (V): C 174.441 174.441 176.989 -2.548 RESID 634 (V): CA 67.280 67.280 66.662 0.618 RESID 634 (V): CB 31.065 31.065 31.401 -0.336 RESID 634 (V): H 6.967 6.967 8.546 -1.579 RESID 635 (H): N 117.724 117.724 118.873 -1.149 RESID 635 (H): HA 4.263 4.263 4.260 0.003 RESID 635 (H): C 172.614 172.614 177.183 -4.569 RESID 635 (H): CA 59.873 59.873 59.666 0.207 RESID 635 (H): CB 31.137 31.137 29.814 1.323 RESID 635 (H): H 7.643 7.643 7.553 0.090 RESID 636 (I): N 121.433 121.433 118.960 2.473 RESID 636 (I): HA 3.419 3.419 3.498 -0.079 RESID 636 (I): C 173.995 173.995 177.812 -3.817 RESID 636 (I): CA 66.007 66.007 64.961 1.046 RESID 636 (I): CB 38.107 38.107 37.237 0.870 RESID 636 (I): H 8.468 8.468 7.615 0.853 RESID 637 (I): N 117.186 117.186 119.231 -2.045 RESID 637 (I): HA 3.422 3.422 3.580 -0.158 RESID 637 (I): C 173.876 173.876 178.276 -4.400 RESID 637 (I): CA 65.449 65.449 66.020 -0.572 RESID 637 (I): CB 37.358 37.358 37.830 -0.472 RESID 637 (I): H 7.544 7.544 7.425 0.119 RESID 638 (Q): N 115.896 115.896 117.127 -1.231 RESID 638 (Q): HA 3.894 3.894 3.898 -0.004 RESID 638 (Q): C 173.121 173.121 177.062 -3.941 RESID 638 (Q): CA 58.915 58.915 58.183 0.732 RESID 638 (Q): CB 28.260 28.260 28.304 -0.044 RESID 638 (Q): H 8.656 8.656 7.792 0.864 RESID 639 (S): N 111.390 111.390 114.959 -3.569 RESID 639 (S): HA 4.151 4.151 4.169 -0.018 RESID 639 (S): C 175.580 175.580 175.530 0.050 RESID 639 (S): CA 60.556 60.556 60.067 0.489 RESID 639 (S): CB 63.382 63.382 63.554 -0.173 RESID 639 (S): H 8.008 8.008 7.698 0.310 RESID 640 (R): N 118.599 118.599 118.603 -0.004 RESID 640 (R): HA 4.371 4.371 4.554 -0.183 RESID 640 (R): C 174.712 174.712 174.518 0.194 RESID 640 (R): CA 56.354 56.354 55.406 0.948 RESID 640 (R): CB 32.876 32.876 31.542 1.334 RESID 640 (R): H 7.502 7.502 7.676 -0.174 RESID 641 (E): N 117.907 117.907 120.122 -2.215 RESID 641 (E): HA 4.881 4.881 4.618 0.263 RESID 641 (E): CA 53.274 53.274 52.642 0.632 RESID 641 (E): CB 28.751 28.751 30.301 -1.550 RESID 641 (E): H 7.906 7.906 7.489 0.417 RESID 642 (P): HA 4.429 4.429 4.370 0.059 RESID 642 (P): C 173.467 173.467 177.759 -4.292 RESID 642 (P): CA 64.119 64.119 64.563 -0.444 RESID 642 (P): CB 31.794 31.794 32.178 -0.384 RESID 643 (S): N 113.841 113.841 112.950 0.891 RESID 643 (S): HA 4.423 4.423 4.249 0.174 RESID 643 (S): C 176.436 176.436 174.781 1.655 RESID 643 (S): CA 58.929 58.929 59.370 -0.441 RESID 643 (S): CB 63.473 63.473 63.093 0.380 RESID 643 (S): H 8.307 8.307 8.331 -0.024 RESID 644 (L): N 123.432 123.432 122.199 1.233 RESID 644 (L): HA 4.366 4.366 4.139 0.227 RESID 644 (L): C 173.751 173.751 176.062 -2.311 RESID 644 (L): CA 55.360 55.360 55.862 -0.502 RESID 644 (L): CB 41.663 41.663 42.101 -0.438 RESID 644 (L): H 7.990 7.990 7.376 0.614 RESID 645 (K): N 122.030 122.030 125.316 -3.286 RESID 645 (K): HA 4.208 4.208 4.360 -0.152 RESID 645 (K): C 175.107 175.107 175.415 -0.308 RESID 645 (K): CA 57.102 57.102 54.885 2.217 RESID 645 (K): CB 32.667 32.667 32.369 0.298 RESID 645 (K): H 8.087 8.087 8.115 -0.028 RESID 646 (N): N 119.897 119.897 117.956 1.941 RESID 646 (N): HA 4.863 4.863 4.703 0.160 RESID 646 (N): C 176.439 176.439 176.193 0.246 RESID 646 (N): CA 52.888 52.888 53.341 -0.453 RESID 646 (N): CB 38.910 38.910 38.444 0.466 RESID 646 (N): H 8.410 8.410 8.048 0.362 RESID 647 (S): N 116.088 116.088 119.382 -3.294 RESID 647 (S): HA 4.426 4.426 4.267 0.159 RESID 647 (S): C 177.489 177.489 174.469 3.020 RESID 647 (S): CA 59.255 59.255 59.914 -0.659 RESID 647 (S): CB 63.884 63.884 63.586 0.298 RESID 647 (S): H 8.169 8.169 8.777 -0.608 RESID 648 (N): N 122.226 122.226 118.524 3.702 RESID 648 (N): HA 5.045 5.045 5.089 -0.044 RESID 648 (N): CA 50.791 50.791 50.293 0.498 RESID 648 (N): CB 39.395 39.395 39.765 -0.370 RESID 648 (N): H 8.508 8.508 7.895 0.613 RESID 649 (P): HA 4.437 4.437 4.517 -0.080 RESID 649 (P): C 174.842 174.842 175.852 -1.010 RESID 649 (P): CA 64.200 64.200 64.019 0.181 RESID 649 (P): CB 32.345 32.345 31.948 0.397 RESID 650 (D): N 115.531 115.531 117.154 -1.623 RESID 650 (D): HA 4.799 4.799 4.603 0.196 RESID 650 (D): C 176.762 176.762 175.104 1.658 RESID 650 (D): CA 54.082 54.082 53.857 0.225 RESID 650 (D): CB 42.074 42.074 40.180 1.894 RESID 650 (D): H 8.152 8.152 8.336 -0.184 RESID 651 (E): N 118.623 118.623 119.824 -1.201 RESID 651 (E): HA 5.426 5.426 4.475 0.951 RESID 651 (E): C 177.397 177.397 173.998 3.399 RESID 651 (E): CA 55.809 55.809 55.824 -0.015 RESID 651 (E): CB 33.314 33.314 32.543 0.771 RESID 651 (E): H 7.495 7.495 7.553 -0.058 RESID 652 (I): N 123.206 123.206 122.774 0.432 RESID 652 (I): HA 4.527 4.527 4.390 0.137 RESID 652 (I): C 177.606 177.606 174.145 3.461 RESID 652 (I): CA 59.728 59.728 60.543 -0.815 RESID 652 (I): CB 40.912 40.912 41.201 -0.289 RESID 652 (I): H 9.112 9.112 8.248 0.864 RESID 653 (E): N 127.136 127.136 128.107 -0.971 RESID 653 (E): HA 4.797 4.797 4.493 0.304 RESID 653 (E): C 176.279 176.279 175.149 1.130 RESID 653 (E): CA 55.445 55.445 55.249 0.196 RESID 653 (E): CB 31.427 31.427 30.587 0.841 RESID 653 (E): H 8.618 8.618 8.576 0.042 RESID 654 (I): N 125.297 125.297 127.073 -1.776 RESID 654 (I): HA 3.901 3.901 4.156 -0.255 RESID 654 (I): C 178.345 178.345 174.871 3.474 RESID 654 (I): CA 60.670 60.670 61.092 -0.422 RESID 654 (I): CB 39.356 39.356 38.411 0.945 RESID 654 (I): H 8.957 8.957 8.350 0.607 RESID 655 (D): N 125.913 125.913 128.579 -2.666 RESID 655 (D): HA 5.236 5.236 4.660 0.576 RESID 655 (D): C 173.152 173.152 176.388 -3.236 RESID 655 (D): CA 51.504 51.504 51.789 -0.285 RESID 655 (D): CB 41.593 41.593 41.348 0.245 RESID 655 (D): H 8.506 8.506 8.433 0.073 RESID 656 (F): N 122.277 122.277 124.483 -2.206 RESID 656 (F): HA 3.975 3.975 4.299 -0.324 RESID 656 (F): C 174.703 174.703 176.695 -1.992 RESID 656 (F): CA 61.588 61.588 58.261 3.328 RESID 656 (F): CB 38.778 38.778 38.482 0.296 RESID 656 (F): H 9.289 9.289 8.556 0.733 RESID 657 (E): N 114.858 114.858 118.138 -3.280 RESID 657 (E): HA 4.341 4.341 4.171 0.170 RESID 657 (E): C 173.470 173.470 177.836 -4.366 RESID 657 (E): CA 58.309 58.309 58.697 -0.388 RESID 657 (E): CB 30.093 30.093 30.187 -0.094 RESID 657 (E): H 8.673 8.673 8.183 0.490 RESID 658 (T): N 106.278 106.278 111.832 -5.554 RESID 658 (T): HA 4.519 4.519 4.436 0.083 RESID 658 (T): C 176.322 176.322 174.986 1.336 RESID 658 (T): CA 61.351 61.351 62.013 -0.662 RESID 658 (T): CB 69.766 69.766 70.276 -0.510 RESID 658 (T): H 7.525 7.525 7.853 -0.328 RESID 659 (L): N 121.640 121.640 123.172 -1.532 RESID 659 (L): HA 4.380 4.380 4.198 0.182 RESID 659 (L): C 174.995 174.995 176.973 -1.978 RESID 659 (L): CA 54.489 54.489 56.568 -2.079 RESID 659 (L): CB 43.383 43.383 43.225 0.158 RESID 659 (L): H 6.672 6.672 8.020 -1.348 RESID 660 (K): N 123.396 123.396 121.738 1.658 RESID 660 (K): HA 4.457 4.457 4.586 -0.129 RESID 660 (K): CA 55.679 55.679 54.020 1.659 RESID 660 (K): CB 31.727 31.727 32.157 -0.430 RESID 660 (K): H 10.024 10.024 8.215 1.809 RESID 661 (P): HA 4.183 4.183 4.321 -0.138 RESID 661 (P): C 172.798 172.798 179.252 -6.454 RESID 661 (P): CA 66.160 66.160 65.299 0.861 RESID 661 (P): CB 32.020 32.020 31.847 0.173 RESID 662 (S): N 110.281 110.281 114.524 -4.243 RESID 662 (S): HA 4.310 4.310 4.108 0.202 RESID 662 (S): C 173.679 173.679 176.439 -2.760 RESID 662 (S): CA 60.823 60.823 61.728 -0.905 RESID 662 (S): CB 61.735 61.735 62.937 -1.202 RESID 662 (S): H 8.581 8.581 8.378 0.203 RESID 663 (T): N 122.407 122.407 118.100 4.307 RESID 663 (T): HA 3.790 3.790 4.032 -0.242 RESID 663 (T): C 175.149 175.149 175.878 -0.729 RESID 663 (T): CA 65.916 65.916 66.043 -0.127 RESID 663 (T): CB 67.230 67.230 68.677 -1.447 RESID 663 (T): H 7.373 7.373 7.816 -0.443 RESID 664 (L): N 120.971 120.971 121.931 -0.960 RESID 664 (L): HA 3.801 3.801 3.718 0.083 RESID 664 (L): C 172.376 172.376 178.281 -5.905 RESID 664 (L): CA 58.590 58.590 58.663 -0.073 RESID 664 (L): CB 40.907 40.907 41.335 -0.428 RESID 664 (L): H 8.043 8.043 7.697 0.346 RESID 665 (R): N 115.708 115.708 117.879 -2.171 RESID 665 (R): HA 4.208 4.208 3.906 0.302 RESID 665 (R): C 172.535 172.535 178.481 -5.946 RESID 665 (R): CA 57.483 57.483 59.026 -1.543 RESID 665 (R): CB 28.990 28.990 29.894 -0.904 RESID 665 (R): H 8.357 8.357 7.619 0.738 RESID 666 (E): N 122.889 122.889 120.252 2.637 RESID 666 (E): HA 4.205 4.205 4.053 0.152 RESID 666 (E): C 181.636 181.636 179.243 2.393 RESID 666 (E): CA 59.678 59.678 59.460 0.218 RESID 666 (E): CB 28.825 28.825 29.186 -0.361 RESID 666 (E): H 7.921 7.921 7.415 0.506 RESID 667 (L): N 119.805 119.805 118.826 0.979 RESID 667 (L): HA 4.126 4.126 3.966 0.160 RESID 667 (L): C 173.545 173.545 179.104 -5.559 RESID 667 (L): CA 58.106 58.106 57.304 0.802 RESID 667 (L): CB 43.071 43.071 40.238 2.833 RESID 667 (L): H 8.534 8.534 7.806 0.728 RESID 668 (E): N 120.485 120.485 119.676 0.809 RESID 668 (E): HA 3.807 3.807 3.869 -0.062 RESID 668 (E): C 172.719 172.719 179.226 -6.507 RESID 668 (E): CA 59.944 59.944 59.792 0.152 RESID 668 (E): CB 30.176 30.176 29.481 0.695 RESID 668 (E): H 8.697 8.697 7.767 0.930 RESID 669 (R): N 120.405 120.405 118.230 2.175 RESID 669 (R): HA 4.020 4.020 4.086 -0.066 RESID 669 (R): C 172.129 172.129 179.234 -7.105 RESID 669 (R): CA 59.942 59.942 59.434 0.509 RESID 669 (R): CB 30.338 30.338 30.368 -0.030 RESID 669 (R): H 8.214 8.214 7.754 0.460 RESID 670 (Y): N 120.203 120.203 119.137 1.066 RESID 670 (Y): HA 4.350 4.350 4.344 0.006 RESID 670 (Y): C 172.860 172.860 178.353 -5.493 RESID 670 (Y): CA 61.338 61.338 61.307 0.031 RESID 670 (Y): CB 38.272 38.272 38.813 -0.541 RESID 670 (Y): H 8.041 8.041 7.882 0.159 RESID 671 (V): N 121.488 121.488 119.508 1.980 RESID 671 (V): HA 3.144 3.144 3.682 -0.538 RESID 671 (V): C 173.325 173.325 177.593 -4.268 RESID 671 (V): CA 67.488 67.488 66.116 1.372 RESID 671 (V): CB 31.439 31.439 31.869 -0.430 RESID 671 (V): H 9.235 9.235 8.818 0.417 RESID 672 (T): N 115.337 115.337 115.391 -0.054 RESID 672 (T): HA 3.784 3.784 4.153 -0.369 RESID 672 (T): C 174.742 174.742 176.765 -2.023 RESID 672 (T): CA 66.890 66.890 67.126 -0.236 RESID 672 (T): CB 68.445 68.445 68.470 -0.025 RESID 672 (T): H 8.461 8.461 8.200 0.261 RESID 673 (S): N 116.636 116.636 117.416 -0.780 RESID 673 (S): HA 4.245 4.245 4.276 -0.031 RESID 673 (S): C 175.306 175.306 175.364 -0.058 RESID 673 (S): CA 61.461 61.461 60.793 0.668 RESID 673 (S): CB 62.786 62.786 63.015 -0.229 RESID 673 (S): H 7.573 7.573 7.591 -0.018 RESID 674 (C): N 118.474 118.474 119.182 -0.708 RESID 674 (C): HA 4.181 4.181 4.437 -0.256 RESID 674 (C): C 175.008 175.008 176.332 -1.324 RESID 674 (C): CA 62.201 62.201 60.314 1.887 RESID 674 (C): CB 27.964 27.964 28.457 -0.493 RESID 674 (C): H 7.516 7.516 7.819 -0.303 RESID 675 (L): N 118.335 118.335 119.638 -1.303 RESID 675 (L): HA 4.318 4.318 4.187 0.131 RESID 675 (L): C 174.067 174.067 177.500 -3.433 RESID 675 (L): CA 55.465 55.465 56.437 -0.972 RESID 675 (L): CB 42.618 42.618 42.344 0.273 RESID 675 (L): H 7.687 7.687 8.218 -0.531 RESID 676 (R): N 119.371 119.371 116.804 2.567 RESID 676 (R): HA 4.282 4.282 3.897 0.385 RESID 676 (R): C 175.345 175.345 175.631 -0.286 RESID 676 (R): CA 56.452 56.452 58.042 -1.590 RESID 676 (R): CB 30.221 30.221 28.858 1.363 RESID 676 (R): H 7.814 7.814 8.009 -0.195 RESID 677 (K): N 121.697 121.697 119.861 1.836 RESID 677 (K): HA 4.278 4.278 4.071 0.207 RESID 677 (K): C 174.921 174.921 176.131 -1.210 RESID 677 (K): CA 56.387 56.387 57.065 -0.678 RESID 677 (K): CB 32.960 32.960 31.110 1.851 RESID 677 (K): H 8.054 8.054 8.256 -0.202 N HA C CA CB H RESID 602 (E): -2.491 0.219 -2.762 -1.884 0.193 -0.136 RESID 603 (E): 3.777 -0.110 -1.399 0.638 2.697 -0.151 RESID 604 (E): 4.431 -0.048 -3.673 0.013 0.154 0.831 RESID 605 (D): -0.071 0.255 -2.544 -1.797 0.200 0.051 RESID 606 (K): 3.718 0.142 -1.971 -0.949 0.590 -0.202 RESID 607 (C): -2.921 0.121 3.404 -1.569 0.561 0.419 RESID 608 (K): -1.911 -0.062 ----- 1.569 0.716 0.198 RESID 609 (P): ----- -0.140 -1.753 0.605 0.030 ----- RESID 610 (M): 1.079 -0.044 -1.110 2.001 4.034 0.302 RESID 611 (S): 0.806 0.155 0.441 -0.284 1.112 0.652 RESID 612 (Y): 1.737 -0.235 -3.432 2.821 0.848 0.556 RESID 613 (E): -3.196 -0.210 2.535 -0.431 -0.284 0.508 RESID 614 (E): 2.598 -0.056 -7.004 0.696 1.057 -0.182 RESID 615 (K): 1.272 -0.177 -5.073 0.466 0.866 -0.001 RESID 616 (R): 0.322 -0.629 -5.592 0.304 0.331 -0.067 RESID 617 (Q): -0.178 -0.445 -3.463 -0.229 0.134 0.458 RESID 618 (L): 0.714 0.119 -5.242 0.203 0.473 -0.410 RESID 619 (S): -4.339 -0.509 -3.404 -1.172 -0.006 -0.241 RESID 620 (L): -1.560 -0.120 2.980 0.329 -0.678 0.561 RESID 621 (D): 2.776 -0.008 -7.646 0.084 -0.184 0.430 RESID 622 (I): 2.890 -0.201 -2.801 0.851 -0.799 0.083 RESID 623 (N): 1.098 -0.217 -0.070 1.673 1.245 -0.170 RESID 624 (K): -2.708 -0.044 -2.878 -0.049 -0.261 -0.326 RESID 625 (L): 0.858 -0.124 ----- 0.957 1.181 -0.203 RESID 626 (P): ----- 0.144 -5.047 0.018 -0.336 ----- RESID 627 (G): 1.872 ----- -2.257 1.258 ----- 0.331 RESID 628 (E): -2.077 0.295 -6.592 -0.353 -0.484 0.729 RESID 629 (K): -2.250 0.482 -6.596 -2.944 0.572 0.315 RESID 630 (L): -0.855 0.137 -5.740 -1.646 0.842 0.410 RESID 631 (G): 2.300 ----- -1.874 0.435 ----- 0.132 RESID 632 (R): -0.892 -0.148 -5.164 -1.633 -1.457 0.329 RESID 633 (V): -0.942 -0.300 -2.816 -0.112 -1.255 -1.334 RESID 634 (V): 0.569 -0.609 -2.548 0.618 -0.336 -1.579 RESID 635 (H): -1.149 0.003 -4.569 0.207 1.323 0.090 RESID 636 (I): 2.473 -0.079 -3.817 1.046 0.870 0.853 RESID 637 (I): -2.045 -0.158 -4.400 -0.572 -0.472 0.119 RESID 638 (Q): -1.231 -0.004 -3.941 0.732 -0.044 0.864 RESID 639 (S): -3.569 -0.018 0.050 0.489 -0.173 0.310 RESID 640 (R): -0.004 -0.183 0.194 0.948 1.334 -0.174 RESID 641 (E): -2.215 0.263 ----- 0.632 -1.550 0.417 RESID 642 (P): ----- 0.059 -4.292 -0.444 -0.384 ----- RESID 643 (S): 0.891 0.174 1.655 -0.441 0.380 -0.024 RESID 644 (L): 1.233 0.227 -2.311 -0.502 -0.438 0.614 RESID 645 (K): -3.286 -0.152 -0.308 2.217 0.298 -0.028 RESID 646 (N): 1.941 0.160 0.246 -0.453 0.466 0.362 RESID 647 (S): -3.294 0.159 3.020 -0.659 0.298 -0.608 RESID 648 (N): 3.702 -0.044 ----- 0.498 -0.370 0.613 RESID 649 (P): ----- -0.080 -1.010 0.181 0.397 ----- RESID 650 (D): -1.623 0.196 1.658 0.225 1.894 -0.184 RESID 651 (E): -1.201 0.951 3.399 -0.015 0.771 -0.058 RESID 652 (I): 0.432 0.137 3.461 -0.815 -0.289 0.864 RESID 653 (E): -0.971 0.304 1.130 0.196 0.841 0.042 RESID 654 (I): -1.776 -0.255 3.474 -0.422 0.945 0.607 RESID 655 (D): -2.666 0.576 -3.236 -0.285 0.245 0.073 RESID 656 (F): -2.206 -0.324 -1.992 3.328 0.296 0.733 RESID 657 (E): -3.280 0.170 -4.366 -0.388 -0.094 0.490 RESID 658 (T): -5.554 0.083 1.336 -0.662 -0.510 -0.328 RESID 659 (L): -1.532 0.182 -1.978 -2.079 0.158 -1.348 RESID 660 (K): 1.658 -0.129 ----- 1.659 -0.430 1.809 RESID 661 (P): ----- -0.138 -6.454 0.861 0.173 ----- RESID 662 (S): -4.243 0.202 -2.760 -0.905 -1.202 0.203 RESID 663 (T): 4.307 -0.242 -0.729 -0.127 -1.447 -0.443 RESID 664 (L): -0.960 0.083 -5.905 -0.073 -0.428 0.346 RESID 665 (R): -2.171 0.302 -5.946 -1.543 -0.904 0.738 RESID 666 (E): 2.637 0.152 2.393 0.218 -0.361 0.506 RESID 667 (L): 0.979 0.160 -5.559 0.802 2.833 0.728 RESID 668 (E): 0.809 -0.062 -6.507 0.152 0.695 0.930 RESID 669 (R): 2.175 -0.066 -7.105 0.509 -0.030 0.460 RESID 670 (Y): 1.066 0.006 -5.493 0.031 -0.541 0.159 RESID 671 (V): 1.980 -0.538 -4.268 1.372 -0.430 0.417 RESID 672 (T): -0.054 -0.369 -2.023 -0.236 -0.025 0.261 RESID 673 (S): -0.780 -0.031 -0.058 0.668 -0.229 -0.018 RESID 674 (C): -0.708 -0.256 -1.324 1.887 -0.493 -0.303 RESID 675 (L): -1.303 0.131 -3.433 -0.972 0.273 -0.531 RESID 676 (R): 2.567 0.385 -0.286 -1.590 1.363 -0.195 RESID 677 (K): 1.836 0.207 -1.210 -0.678 1.851 -0.202 DATA CS_STAT_INFO N RMS: 2.312 ppm Count: 72 Average Difference: 0.202 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 77 Average Difference: -0.013 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 3.743 ppm Count: 72 Average Difference: 2.261 +/- 3.004 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 77 Average Difference: -0.069 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 75 Average Difference: -0.247 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 72 Average Difference: -0.155 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 118.295 -1.737 RESID 601 (S): HA 4.451 4.451 4.278 0.173 RESID 601 (S): C 176.730 176.730 174.710 2.020 RESID 601 (S): CA 58.451 58.451 59.931 -1.480 RESID 601 (S): CB 63.953 63.953 63.366 0.587 RESID 601 (S): H 8.359 8.359 8.449 -0.090 RESID 602 (E): N 122.906 122.906 117.552 5.354 RESID 602 (E): HA 4.326 4.326 4.089 0.237 RESID 602 (E): C 174.634 174.634 175.238 -0.604 RESID 602 (E): CA 56.850 56.850 57.295 -0.445 RESID 602 (E): CB 30.233 30.233 28.809 1.424 RESID 602 (E): H 8.508 8.508 8.700 -0.192 RESID 603 (E): N 121.247 121.247 116.685 4.562 RESID 603 (E): HA 4.239 4.239 4.259 -0.020 RESID 603 (E): C 174.165 174.165 176.960 -2.795 RESID 603 (E): CA 56.889 56.889 56.858 0.031 RESID 603 (E): CB 30.194 30.194 30.159 0.035 RESID 603 (E): H 8.380 8.380 8.275 0.105 RESID 604 (E): N 121.990 121.990 120.252 1.738 RESID 604 (E): HA 4.179 4.179 4.097 0.082 RESID 604 (E): C 174.400 174.400 177.218 -2.818 RESID 604 (E): CA 57.653 57.653 58.629 -0.976 RESID 604 (E): CB 30.122 30.122 28.864 1.258 RESID 604 (E): H 8.428 8.428 8.464 -0.036 RESID 605 (D): N 120.083 120.083 117.818 2.265 RESID 605 (D): HA 4.544 4.544 4.409 0.135 RESID 605 (D): C 174.523 174.523 177.359 -2.836 RESID 605 (D): CA 54.877 54.877 56.245 -1.368 RESID 605 (D): CB 40.810 40.810 40.666 0.144 RESID 605 (D): H 8.423 8.423 8.368 0.055 RESID 606 (K): N 120.570 120.570 116.980 3.590 RESID 606 (K): HA 4.270 4.270 4.196 0.075 RESID 606 (K): C 174.801 174.801 176.640 -1.839 RESID 606 (K): CA 56.528 56.528 57.565 -1.037 RESID 606 (K): CB 32.579 32.579 32.870 -0.291 RESID 606 (K): H 8.060 8.060 7.661 0.399 RESID 607 (C): N 118.438 118.438 120.000 -1.562 RESID 607 (C): HA 4.369 4.369 4.215 0.154 RESID 607 (C): C 177.603 177.603 174.085 3.518 RESID 607 (C): CA 58.242 58.242 60.265 -2.023 RESID 607 (C): CB 27.989 27.989 27.253 0.736 RESID 607 (C): H 8.061 8.061 7.540 0.521 RESID 608 (K): N 125.690 125.690 127.686 -1.996 RESID 608 (K): HA 4.551 4.551 4.602 -0.051 RESID 608 (K): CA 54.516 54.516 53.007 1.509 RESID 608 (K): CB 32.766 32.766 31.886 0.880 RESID 608 (K): H 8.378 8.378 8.188 0.190 RESID 609 (P): HA 4.335 4.335 4.467 -0.132 RESID 609 (P): C 174.437 174.437 176.493 -2.056 RESID 609 (P): CA 63.188 63.188 62.719 0.469 RESID 609 (P): CB 32.229 32.229 32.361 -0.132 RESID 610 (M): N 122.149 122.149 120.614 1.535 RESID 610 (M): HA 4.646 4.646 4.636 0.010 RESID 610 (M): C 174.456 174.456 175.545 -1.089 RESID 610 (M): CA 56.029 56.029 53.759 2.270 RESID 610 (M): CB 35.912 35.912 32.528 3.384 RESID 610 (M): H 8.627 8.627 8.245 0.382 RESID 611 (S): N 119.481 119.481 119.213 0.268 RESID 611 (S): HA 4.541 4.541 4.213 0.328 RESID 611 (S): C 176.345 176.345 175.648 0.697 RESID 611 (S): CA 56.944 56.944 58.744 -1.800 RESID 611 (S): CB 65.731 65.731 64.039 1.692 RESID 611 (S): H 9.160 9.160 8.517 0.643 RESID 612 (Y): N 122.531 122.531 121.413 1.118 RESID 612 (Y): HA 3.982 3.982 4.142 -0.160 RESID 612 (Y): C 174.330 174.330 177.961 -3.631 RESID 612 (Y): CA 63.048 63.048 60.754 2.294 RESID 612 (Y): CB 38.093 38.093 37.499 0.594 RESID 612 (Y): H 9.159 9.159 8.544 0.615 RESID 613 (E): N 117.236 117.236 119.372 -2.136 RESID 613 (E): HA 3.838 3.838 4.024 -0.186 RESID 613 (E): C 181.728 181.728 179.094 2.634 RESID 613 (E): CA 59.956 59.956 59.979 -0.023 RESID 613 (E): CB 28.780 28.780 28.892 -0.112 RESID 613 (E): H 8.797 8.797 8.182 0.615 RESID 614 (E): N 120.018 120.018 119.076 0.942 RESID 614 (E): HA 3.970 3.970 3.921 0.049 RESID 614 (E): C 171.923 171.923 178.988 -7.065 RESID 614 (E): CA 59.598 59.598 59.673 -0.075 RESID 614 (E): CB 30.452 30.452 29.401 1.051 RESID 614 (E): H 7.784 7.784 7.524 0.260 RESID 615 (K): N 121.211 121.211 117.404 3.807 RESID 615 (K): HA 3.683 3.683 3.802 -0.119 RESID 615 (K): C 174.044 174.044 178.751 -4.707 RESID 615 (K): CA 60.233 60.233 58.983 1.250 RESID 615 (K): CB 33.466 33.466 31.840 1.626 RESID 615 (K): H 8.097 8.097 7.671 0.426 RESID 616 (R): N 119.207 119.207 120.436 -1.229 RESID 616 (R): HA 3.430 3.430 4.083 -0.653 RESID 616 (R): C 173.133 173.133 178.575 -5.442 RESID 616 (R): CA 59.140 59.140 58.950 0.190 RESID 616 (R): CB 29.621 29.621 29.331 0.290 RESID 616 (R): H 8.440 8.440 8.522 -0.082 RESID 617 (Q): N 118.793 118.793 118.375 0.418 RESID 617 (Q): HA 3.727 3.727 4.215 -0.488 RESID 617 (Q): C 174.511 174.511 178.226 -3.715 RESID 617 (Q): CA 58.147 58.147 58.457 -0.310 RESID 617 (Q): CB 28.205 28.205 27.782 0.423 RESID 617 (Q): H 8.056 8.056 7.812 0.244 RESID 618 (L): N 120.233 120.233 119.871 0.362 RESID 618 (L): HA 4.184 4.184 4.021 0.163 RESID 618 (L): C 173.723 173.723 178.989 -5.266 RESID 618 (L): CA 57.754 57.754 57.817 -0.063 RESID 618 (L): CB 41.135 41.135 41.349 -0.214 RESID 618 (L): H 7.656 7.656 7.422 0.234 RESID 619 (S): N 111.701 111.701 115.933 -4.232 RESID 619 (S): HA 3.685 3.685 4.146 -0.461 RESID 619 (S): C 173.637 173.637 177.032 -3.395 RESID 619 (S): CA 60.665 60.665 61.598 -0.933 RESID 619 (S): CB 63.231 63.231 62.958 0.273 RESID 619 (S): H 7.506 7.506 8.361 -0.855 RESID 620 (L): N 120.516 120.516 122.925 -2.409 RESID 620 (L): HA 4.006 4.006 4.053 -0.047 RESID 620 (L): C 181.061 181.061 178.010 3.051 RESID 620 (L): CA 58.042 58.042 58.070 -0.028 RESID 620 (L): CB 41.536 41.536 42.035 -0.499 RESID 620 (L): H 7.930 7.930 7.345 0.585 RESID 621 (D): N 122.127 122.127 119.904 2.223 RESID 621 (D): HA 4.312 4.312 4.297 0.015 RESID 621 (D): C 171.744 171.744 178.984 -7.240 RESID 621 (D): CA 57.676 57.676 57.526 0.150 RESID 621 (D): CB 40.301 40.301 40.712 -0.411 RESID 621 (D): H 8.714 8.714 8.377 0.337 RESID 622 (I): N 120.694 120.694 117.786 2.908 RESID 622 (I): HA 3.652 3.652 3.765 -0.113 RESID 622 (I): C 173.704 173.704 177.097 -3.393 RESID 622 (I): CA 65.318 65.318 64.844 0.474 RESID 622 (I): CB 37.012 37.012 38.044 -1.032 RESID 622 (I): H 8.380 8.380 8.297 0.083 RESID 623 (N): N 115.690 115.690 116.586 -0.896 RESID 623 (N): HA 4.423 4.423 4.534 -0.111 RESID 623 (N): C 175.711 175.711 176.682 -0.971 RESID 623 (N): CA 55.665 55.665 55.418 0.247 RESID 623 (N): CB 39.922 39.922 38.625 1.297 RESID 623 (N): H 7.507 7.507 7.861 -0.354 RESID 624 (K): N 116.857 116.857 118.188 -1.331 RESID 624 (K): HA 4.345 4.345 4.171 0.174 RESID 624 (K): C 174.230 174.230 177.580 -3.350 RESID 624 (K): CA 56.340 56.340 56.986 -0.646 RESID 624 (K): CB 33.664 33.664 33.186 0.478 RESID 624 (K): H 7.640 7.640 8.072 -0.432 RESID 625 (L): N 120.598 120.598 121.472 -0.874 RESID 625 (L): HA 4.356 4.356 4.195 0.161 RESID 625 (L): CA 53.334 53.334 54.020 -0.686 RESID 625 (L): CB 41.274 41.274 41.280 -0.006 RESID 625 (L): H 7.364 7.364 7.696 -0.332 RESID 626 (P): HA 4.646 4.646 4.509 0.137 RESID 626 (P): C 172.983 172.983 177.805 -4.822 RESID 626 (P): CA 62.363 62.363 62.467 -0.104 RESID 626 (P): CB 32.472 32.472 32.655 -0.183 RESID 627 (G): N 110.913 110.913 109.394 1.519 RESID 627 (G): C 174.242 174.242 176.449 -2.207 RESID 627 (G): CA 48.589 48.589 47.404 1.185 RESID 627 (G): H 8.964 8.964 8.657 0.307 RESID 628 (E): N 119.239 119.239 121.208 -1.969 RESID 628 (E): HA 4.384 4.384 4.078 0.306 RESID 628 (E): C 172.733 172.733 179.268 -6.535 RESID 628 (E): CA 59.310 59.310 59.818 -0.507 RESID 628 (E): CB 28.840 28.840 29.184 -0.344 RESID 628 (E): H 9.493 9.493 8.694 0.799 RESID 629 (K): N 116.420 116.420 118.221 -1.801 RESID 629 (K): HA 4.665 4.665 4.091 0.574 RESID 629 (K): C 172.340 172.340 179.255 -6.915 RESID 629 (K): CA 55.558 55.558 58.534 -2.976 RESID 629 (K): CB 32.589 32.589 32.001 0.589 RESID 629 (K): H 8.017 8.017 7.373 0.644 RESID 630 (L): N 120.446 120.446 120.784 -0.338 RESID 630 (L): HA 4.116 4.116 4.065 0.051 RESID 630 (L): C 172.942 172.942 178.406 -5.464 RESID 630 (L): CA 57.244 57.244 58.129 -0.885 RESID 630 (L): CB 42.592 42.592 41.943 0.649 RESID 630 (L): H 7.960 7.960 8.048 -0.088 RESID 631 (G): N 107.478 107.478 106.682 0.796 RESID 631 (G): C 174.674 174.674 176.180 -1.506 RESID 631 (G): CA 47.719 47.719 47.426 0.293 RESID 631 (G): H 8.126 8.126 8.796 -0.670 RESID 632 (R): N 120.720 120.720 121.010 -0.290 RESID 632 (R): HA 4.024 4.024 3.929 0.095 RESID 632 (R): C 173.548 173.548 178.634 -5.086 RESID 632 (R): CA 57.325 57.325 59.342 -2.017 RESID 632 (R): CB 28.836 28.836 30.100 -1.264 RESID 632 (R): H 7.701 7.701 7.372 0.329 RESID 633 (V): N 118.875 118.875 119.913 -1.038 RESID 633 (V): HA 3.249 3.249 3.610 -0.361 RESID 633 (V): C 174.956 174.956 178.391 -3.435 RESID 633 (V): CA 66.759 66.759 66.449 0.310 RESID 633 (V): CB 30.461 30.461 31.513 -1.052 RESID 633 (V): H 6.956 6.956 7.394 -0.438 RESID 634 (V): N 117.257 117.257 119.439 -2.182 RESID 634 (V): HA 2.943 2.943 3.555 -0.612 RESID 634 (V): C 174.441 174.441 177.608 -3.167 RESID 634 (V): CA 67.280 67.280 66.757 0.523 RESID 634 (V): CB 31.065 31.065 30.901 0.164 RESID 634 (V): H 6.967 6.967 8.639 -1.672 RESID 635 (H): N 117.724 117.724 118.704 -0.980 RESID 635 (H): HA 4.263 4.263 4.305 -0.042 RESID 635 (H): C 172.614 172.614 177.568 -4.954 RESID 635 (H): CA 59.873 59.873 59.595 0.278 RESID 635 (H): CB 31.137 31.137 29.875 1.262 RESID 635 (H): H 7.643 7.643 7.736 -0.093 RESID 636 (I): N 121.433 121.433 119.147 2.286 RESID 636 (I): HA 3.419 3.419 3.776 -0.357 RESID 636 (I): C 173.995 173.995 177.803 -3.808 RESID 636 (I): CA 66.007 66.007 64.649 1.358 RESID 636 (I): CB 38.107 38.107 37.876 0.231 RESID 636 (I): H 8.468 8.468 8.082 0.386 RESID 637 (I): N 117.186 117.186 120.823 -3.637 RESID 637 (I): HA 3.422 3.422 3.743 -0.321 RESID 637 (I): C 173.876 173.876 177.929 -4.053 RESID 637 (I): CA 65.449 65.449 65.366 0.083 RESID 637 (I): CB 37.358 37.358 37.724 -0.366 RESID 637 (I): H 7.544 7.544 7.609 -0.065 RESID 638 (Q): N 115.896 115.896 117.762 -1.866 RESID 638 (Q): HA 3.894 3.894 4.019 -0.125 RESID 638 (Q): C 173.121 173.121 176.991 -3.870 RESID 638 (Q): CA 58.915 58.915 58.536 0.379 RESID 638 (Q): CB 28.260 28.260 28.328 -0.068 RESID 638 (Q): H 8.656 8.656 8.373 0.283 RESID 639 (S): N 111.390 111.390 113.673 -2.283 RESID 639 (S): HA 4.151 4.151 4.408 -0.257 RESID 639 (S): C 175.580 175.580 175.513 0.067 RESID 639 (S): CA 60.556 60.556 60.045 0.511 RESID 639 (S): CB 63.382 63.382 64.052 -0.670 RESID 639 (S): H 8.008 8.008 7.451 0.557 RESID 640 (R): N 118.599 118.599 119.992 -1.393 RESID 640 (R): HA 4.371 4.371 4.361 0.010 RESID 640 (R): C 174.712 174.712 177.346 -2.634 RESID 640 (R): CA 56.354 56.354 56.606 -0.252 RESID 640 (R): CB 32.876 32.876 31.052 1.824 RESID 640 (R): H 7.502 7.502 7.723 -0.221 RESID 641 (E): N 117.907 117.907 121.277 -3.370 RESID 641 (E): HA 4.881 4.881 4.411 0.470 RESID 641 (E): CA 53.274 53.274 54.286 -1.012 RESID 641 (E): CB 28.751 28.751 30.062 -1.311 RESID 641 (E): H 7.906 7.906 8.023 -0.117 RESID 642 (P): HA 4.429 4.429 4.356 0.073 RESID 642 (P): C 173.467 173.467 177.583 -4.116 RESID 642 (P): CA 64.119 64.119 64.027 0.092 RESID 642 (P): CB 31.794 31.794 32.069 -0.275 RESID 643 (S): N 113.841 113.841 112.917 0.924 RESID 643 (S): HA 4.423 4.423 4.236 0.187 RESID 643 (S): C 176.436 176.436 174.448 1.988 RESID 643 (S): CA 58.929 58.929 58.923 0.006 RESID 643 (S): CB 63.473 63.473 63.139 0.334 RESID 643 (S): H 8.307 8.307 8.250 0.057 RESID 644 (L): N 123.432 123.432 121.051 2.381 RESID 644 (L): HA 4.366 4.366 4.133 0.233 RESID 644 (L): C 173.751 173.751 175.818 -2.067 RESID 644 (L): CA 55.360 55.360 55.924 -0.564 RESID 644 (L): CB 41.663 41.663 40.165 1.498 RESID 644 (L): H 7.990 7.990 8.106 -0.116 RESID 645 (K): N 122.030 122.030 124.529 -2.499 RESID 645 (K): HA 4.208 4.208 4.332 -0.124 RESID 645 (K): C 175.107 175.107 175.742 -0.635 RESID 645 (K): CA 57.102 57.102 55.449 1.653 RESID 645 (K): CB 32.667 32.667 33.325 -0.658 RESID 645 (K): H 8.087 8.087 8.204 -0.117 RESID 646 (N): N 119.897 119.897 118.753 1.144 RESID 646 (N): HA 4.863 4.863 4.581 0.282 RESID 646 (N): C 176.439 176.439 176.123 0.316 RESID 646 (N): CA 52.888 52.888 53.999 -1.111 RESID 646 (N): CB 38.910 38.910 39.680 -0.770 RESID 646 (N): H 8.410 8.410 8.356 0.054 RESID 647 (S): N 116.088 116.088 116.754 -0.666 RESID 647 (S): HA 4.426 4.426 4.230 0.196 RESID 647 (S): C 177.489 177.489 174.175 3.314 RESID 647 (S): CA 59.255 59.255 59.903 -0.647 RESID 647 (S): CB 63.884 63.884 63.417 0.467 RESID 647 (S): H 8.169 8.169 8.546 -0.377 RESID 648 (N): N 122.226 122.226 118.366 3.860 RESID 648 (N): HA 5.045 5.045 5.106 -0.061 RESID 648 (N): CA 50.791 50.791 50.194 0.597 RESID 648 (N): CB 39.395 39.395 39.911 -0.516 RESID 648 (N): H 8.508 8.508 7.807 0.701 RESID 649 (P): HA 4.437 4.437 4.526 -0.089 RESID 649 (P): C 174.842 174.842 175.821 -0.979 RESID 649 (P): CA 64.200 64.200 64.033 0.167 RESID 649 (P): CB 32.345 32.345 31.931 0.414 RESID 650 (D): N 115.531 115.531 117.211 -1.680 RESID 650 (D): HA 4.799 4.799 4.598 0.201 RESID 650 (D): C 176.762 176.762 175.175 1.587 RESID 650 (D): CA 54.082 54.082 53.925 0.157 RESID 650 (D): CB 42.074 42.074 40.203 1.871 RESID 650 (D): H 8.152 8.152 8.346 -0.194 RESID 651 (E): N 118.623 118.623 119.743 -1.120 RESID 651 (E): HA 5.426 5.426 4.464 0.962 RESID 651 (E): C 177.397 177.397 174.085 3.312 RESID 651 (E): CA 55.809 55.809 55.968 -0.159 RESID 651 (E): CB 33.314 33.314 32.424 0.890 RESID 651 (E): H 7.495 7.495 7.575 -0.080 RESID 652 (I): N 123.206 123.206 122.942 0.264 RESID 652 (I): HA 4.527 4.527 4.428 0.099 RESID 652 (I): C 177.606 177.606 174.139 3.467 RESID 652 (I): CA 59.728 59.728 60.610 -0.882 RESID 652 (I): CB 40.912 40.912 41.431 -0.519 RESID 652 (I): H 9.112 9.112 8.244 0.868 RESID 653 (E): N 127.136 127.136 127.824 -0.688 RESID 653 (E): HA 4.797 4.797 4.475 0.322 RESID 653 (E): C 176.279 176.279 175.317 0.962 RESID 653 (E): CA 55.445 55.445 55.135 0.310 RESID 653 (E): CB 31.427 31.427 30.083 1.344 RESID 653 (E): H 8.618 8.618 8.564 0.054 RESID 654 (I): N 125.297 125.297 127.373 -2.076 RESID 654 (I): HA 3.901 3.901 4.109 -0.208 RESID 654 (I): C 178.345 178.345 174.916 3.429 RESID 654 (I): CA 60.670 60.670 61.042 -0.372 RESID 654 (I): CB 39.356 39.356 38.025 1.331 RESID 654 (I): H 8.957 8.957 8.322 0.635 RESID 655 (D): N 125.913 125.913 128.728 -2.815 RESID 655 (D): HA 5.236 5.236 4.674 0.562 RESID 655 (D): C 173.152 173.152 176.144 -2.992 RESID 655 (D): CA 51.504 51.504 51.731 -0.227 RESID 655 (D): CB 41.593 41.593 41.357 0.236 RESID 655 (D): H 8.506 8.506 8.418 0.088 RESID 656 (F): N 122.277 122.277 124.436 -2.159 RESID 656 (F): HA 3.975 3.975 4.260 -0.285 RESID 656 (F): C 174.703 174.703 177.149 -2.446 RESID 656 (F): CA 61.588 61.588 58.491 3.097 RESID 656 (F): CB 38.778 38.778 38.703 0.075 RESID 656 (F): H 9.289 9.289 8.570 0.719 RESID 657 (E): N 114.858 114.858 118.692 -3.834 RESID 657 (E): HA 4.341 4.341 4.148 0.193 RESID 657 (E): C 173.470 173.470 177.812 -4.342 RESID 657 (E): CA 58.309 58.309 58.825 -0.516 RESID 657 (E): CB 30.093 30.093 29.857 0.236 RESID 657 (E): H 8.673 8.673 8.206 0.467 RESID 658 (T): N 106.278 106.278 111.743 -5.465 RESID 658 (T): HA 4.519 4.519 4.449 0.070 RESID 658 (T): C 176.322 176.322 174.866 1.456 RESID 658 (T): CA 61.351 61.351 62.173 -0.822 RESID 658 (T): CB 69.766 69.766 70.282 -0.517 RESID 658 (T): H 7.525 7.525 7.702 -0.177 RESID 659 (L): N 121.640 121.640 123.767 -2.127 RESID 659 (L): HA 4.380 4.380 4.192 0.188 RESID 659 (L): C 174.995 174.995 176.445 -1.450 RESID 659 (L): CA 54.489 54.489 56.168 -1.679 RESID 659 (L): CB 43.383 43.383 43.068 0.315 RESID 659 (L): H 6.672 6.672 7.898 -1.226 RESID 660 (K): N 123.396 123.396 122.524 0.872 RESID 660 (K): HA 4.457 4.457 4.579 -0.122 RESID 660 (K): CA 55.679 55.679 54.329 1.350 RESID 660 (K): CB 31.727 31.727 32.849 -1.122 RESID 660 (K): H 10.024 10.024 8.653 1.371 RESID 661 (P): HA 4.183 4.183 4.365 -0.182 RESID 661 (P): C 172.798 172.798 178.779 -5.981 RESID 661 (P): CA 66.160 66.160 65.741 0.419 RESID 661 (P): CB 32.020 32.020 31.850 0.170 RESID 662 (S): N 110.281 110.281 113.023 -2.742 RESID 662 (S): HA 4.310 4.310 4.129 0.181 RESID 662 (S): C 173.679 173.679 176.568 -2.889 RESID 662 (S): CA 60.823 60.823 61.921 -1.098 RESID 662 (S): CB 61.735 61.735 62.762 -1.027 RESID 662 (S): H 8.581 8.581 8.448 0.133 RESID 663 (T): N 122.407 122.407 117.979 4.428 RESID 663 (T): HA 3.790 3.790 4.090 -0.300 RESID 663 (T): C 175.149 175.149 176.355 -1.206 RESID 663 (T): CA 65.916 65.916 65.983 -0.067 RESID 663 (T): CB 67.230 67.230 68.813 -1.583 RESID 663 (T): H 7.373 7.373 7.814 -0.441 RESID 664 (L): N 120.971 120.971 122.194 -1.223 RESID 664 (L): HA 3.801 3.801 3.772 0.029 RESID 664 (L): C 172.376 172.376 178.698 -6.322 RESID 664 (L): CA 58.590 58.590 58.676 -0.086 RESID 664 (L): CB 40.907 40.907 41.683 -0.776 RESID 664 (L): H 8.043 8.043 7.791 0.252 RESID 665 (R): N 115.708 115.708 118.091 -2.383 RESID 665 (R): HA 4.208 4.208 3.905 0.303 RESID 665 (R): C 172.535 172.535 178.318 -5.783 RESID 665 (R): CA 57.483 57.483 58.957 -1.474 RESID 665 (R): CB 28.990 28.990 30.123 -1.133 RESID 665 (R): H 8.357 8.357 8.347 0.010 RESID 666 (E): N 122.889 122.889 120.557 2.332 RESID 666 (E): HA 4.205 4.205 4.072 0.133 RESID 666 (E): C 181.636 181.636 179.333 2.303 RESID 666 (E): CA 59.678 59.678 59.424 0.254 RESID 666 (E): CB 28.825 28.825 29.012 -0.188 RESID 666 (E): H 7.921 7.921 7.586 0.335 RESID 667 (L): N 119.805 119.805 118.744 1.061 RESID 667 (L): HA 4.126 4.126 4.279 -0.153 RESID 667 (L): C 173.545 173.545 179.050 -5.505 RESID 667 (L): CA 58.106 58.106 57.399 0.707 RESID 667 (L): CB 43.071 43.071 40.804 2.267 RESID 667 (L): H 8.534 8.534 7.826 0.708 RESID 668 (E): N 120.485 120.485 120.319 0.166 RESID 668 (E): HA 3.807 3.807 3.917 -0.110 RESID 668 (E): C 172.719 172.719 179.114 -6.395 RESID 668 (E): CA 59.944 59.944 59.678 0.265 RESID 668 (E): CB 30.176 30.176 29.457 0.719 RESID 668 (E): H 8.697 8.697 7.744 0.953 RESID 669 (R): N 120.405 120.405 118.812 1.593 RESID 669 (R): HA 4.020 4.020 4.092 -0.072 RESID 669 (R): C 172.129 172.129 179.032 -6.903 RESID 669 (R): CA 59.942 59.942 58.825 1.117 RESID 669 (R): CB 30.338 30.338 30.081 0.257 RESID 669 (R): H 8.214 8.214 7.637 0.577 RESID 670 (Y): N 120.203 120.203 119.534 0.669 RESID 670 (Y): HA 4.350 4.350 4.330 0.020 RESID 670 (Y): C 172.860 172.860 178.060 -5.200 RESID 670 (Y): CA 61.338 61.338 61.746 -0.408 RESID 670 (Y): CB 38.272 38.272 38.797 -0.525 RESID 670 (Y): H 8.041 8.041 7.542 0.499 RESID 671 (V): N 121.488 121.488 118.799 2.689 RESID 671 (V): HA 3.144 3.144 3.685 -0.541 RESID 671 (V): C 173.325 173.325 177.479 -4.154 RESID 671 (V): CA 67.488 67.488 66.187 1.301 RESID 671 (V): CB 31.439 31.439 31.814 -0.374 RESID 671 (V): H 9.235 9.235 8.778 0.457 RESID 672 (T): N 115.337 115.337 115.468 -0.131 RESID 672 (T): HA 3.784 3.784 4.079 -0.295 RESID 672 (T): C 174.742 174.742 175.560 -0.818 RESID 672 (T): CA 66.890 66.890 66.864 0.026 RESID 672 (T): CB 68.445 68.445 68.724 -0.279 RESID 672 (T): H 8.461 8.461 7.715 0.746 RESID 673 (S): N 116.636 116.636 117.101 -0.465 RESID 673 (S): HA 4.245 4.245 4.290 -0.045 RESID 673 (S): C 175.306 175.306 175.670 -0.364 RESID 673 (S): CA 61.461 61.461 61.406 0.055 RESID 673 (S): CB 62.786 62.786 63.226 -0.440 RESID 673 (S): H 7.573 7.573 7.726 -0.153 RESID 674 (C): N 118.474 118.474 119.676 -1.202 RESID 674 (C): HA 4.181 4.181 4.520 -0.339 RESID 674 (C): C 175.008 175.008 176.684 -1.676 RESID 674 (C): CA 62.201 62.201 60.310 1.891 RESID 674 (C): CB 27.964 27.964 28.681 -0.717 RESID 674 (C): H 7.516 7.516 7.739 -0.223 RESID 675 (L): N 118.335 118.335 120.123 -1.788 RESID 675 (L): HA 4.318 4.318 4.218 0.100 RESID 675 (L): C 174.067 174.067 177.731 -3.664 RESID 675 (L): CA 55.465 55.465 56.104 -0.639 RESID 675 (L): CB 42.618 42.618 41.935 0.682 RESID 675 (L): H 7.687 7.687 8.252 -0.565 RESID 676 (R): N 119.371 119.371 116.896 2.475 RESID 676 (R): HA 4.282 4.282 4.018 0.264 RESID 676 (R): C 175.345 175.345 175.817 -0.472 RESID 676 (R): CA 56.452 56.452 58.582 -2.130 RESID 676 (R): CB 30.221 30.221 29.180 1.041 RESID 676 (R): H 7.814 7.814 8.014 -0.200 RESID 677 (K): N 121.697 121.697 119.167 2.530 RESID 677 (K): HA 4.278 4.278 4.355 -0.077 RESID 677 (K): C 174.921 174.921 174.565 0.356 RESID 677 (K): CA 56.387 56.387 56.024 0.363 RESID 677 (K): CB 32.960 32.960 34.536 -1.576 RESID 677 (K): H 8.054 8.054 8.147 -0.093 N HA C CA CB H RESID 602 (E): 5.354 0.237 -0.604 -0.445 1.424 -0.192 RESID 603 (E): 4.562 -0.020 -2.795 0.031 0.035 0.105 RESID 604 (E): 1.738 0.082 -2.818 -0.976 1.258 -0.036 RESID 605 (D): 2.265 0.135 -2.836 -1.368 0.144 0.055 RESID 606 (K): 3.590 0.075 -1.839 -1.037 -0.291 0.399 RESID 607 (C): -1.562 0.154 3.518 -2.023 0.736 0.521 RESID 608 (K): -1.996 -0.051 ----- 1.509 0.880 0.190 RESID 609 (P): ----- -0.132 -2.056 0.469 -0.132 ----- RESID 610 (M): 1.535 0.010 -1.089 2.270 3.384 0.382 RESID 611 (S): 0.268 0.328 0.697 -1.800 1.692 0.643 RESID 612 (Y): 1.118 -0.160 -3.631 2.294 0.594 0.615 RESID 613 (E): -2.136 -0.186 2.634 -0.023 -0.112 0.615 RESID 614 (E): 0.942 0.049 -7.065 -0.075 1.051 0.260 RESID 615 (K): 3.807 -0.119 -4.707 1.250 1.626 0.426 RESID 616 (R): -1.229 -0.653 -5.442 0.190 0.290 -0.082 RESID 617 (Q): 0.418 -0.488 -3.715 -0.310 0.423 0.244 RESID 618 (L): 0.362 0.163 -5.266 -0.063 -0.214 0.234 RESID 619 (S): -4.232 -0.461 -3.395 -0.933 0.273 -0.855 RESID 620 (L): -2.409 -0.047 3.051 -0.028 -0.499 0.585 RESID 621 (D): 2.223 0.015 -7.240 0.150 -0.411 0.337 RESID 622 (I): 2.908 -0.113 -3.393 0.474 -1.032 0.083 RESID 623 (N): -0.896 -0.111 -0.971 0.247 1.297 -0.354 RESID 624 (K): -1.331 0.174 -3.350 -0.646 0.478 -0.432 RESID 625 (L): -0.874 0.161 ----- -0.686 -0.006 -0.332 RESID 626 (P): ----- 0.137 -4.822 -0.104 -0.183 ----- RESID 627 (G): 1.519 ----- -2.207 1.185 ----- 0.307 RESID 628 (E): -1.969 0.306 -6.535 -0.507 -0.344 0.799 RESID 629 (K): -1.801 0.574 -6.915 -2.976 0.589 0.644 RESID 630 (L): -0.338 0.051 -5.464 -0.885 0.649 -0.088 RESID 631 (G): 0.796 ----- -1.506 0.293 ----- -0.670 RESID 632 (R): -0.290 0.095 -5.086 -2.017 -1.264 0.329 RESID 633 (V): -1.038 -0.361 -3.435 0.310 -1.052 -0.438 RESID 634 (V): -2.182 -0.612 -3.167 0.523 0.164 -1.672 RESID 635 (H): -0.980 -0.042 -4.954 0.278 1.262 -0.093 RESID 636 (I): 2.286 -0.357 -3.808 1.358 0.231 0.386 RESID 637 (I): -3.637 -0.321 -4.053 0.083 -0.366 -0.065 RESID 638 (Q): -1.866 -0.125 -3.870 0.379 -0.068 0.283 RESID 639 (S): -2.283 -0.257 0.067 0.511 -0.670 0.557 RESID 640 (R): -1.393 0.010 -2.634 -0.252 1.824 -0.221 RESID 641 (E): -3.370 0.470 ----- -1.012 -1.311 -0.117 RESID 642 (P): ----- 0.073 -4.116 0.092 -0.275 ----- RESID 643 (S): 0.924 0.187 1.988 0.006 0.334 0.057 RESID 644 (L): 2.381 0.233 -2.067 -0.564 1.498 -0.116 RESID 645 (K): -2.499 -0.124 -0.635 1.653 -0.658 -0.117 RESID 646 (N): 1.144 0.282 0.316 -1.111 -0.770 0.054 RESID 647 (S): -0.666 0.196 3.314 -0.647 0.467 -0.377 RESID 648 (N): 3.860 -0.061 ----- 0.597 -0.516 0.701 RESID 649 (P): ----- -0.089 -0.979 0.167 0.414 ----- RESID 650 (D): -1.680 0.201 1.587 0.157 1.871 -0.194 RESID 651 (E): -1.120 0.962 3.312 -0.159 0.890 -0.080 RESID 652 (I): 0.264 0.099 3.467 -0.882 -0.519 0.868 RESID 653 (E): -0.688 0.322 0.962 0.310 1.344 0.054 RESID 654 (I): -2.076 -0.208 3.429 -0.372 1.331 0.635 RESID 655 (D): -2.815 0.562 -2.992 -0.227 0.236 0.088 RESID 656 (F): -2.159 -0.285 -2.446 3.097 0.075 0.719 RESID 657 (E): -3.834 0.193 -4.342 -0.516 0.236 0.467 RESID 658 (T): -5.465 0.070 1.456 -0.822 -0.517 -0.177 RESID 659 (L): -2.127 0.188 -1.450 -1.679 0.315 -1.226 RESID 660 (K): 0.872 -0.122 ----- 1.350 -1.122 1.371 RESID 661 (P): ----- -0.182 -5.981 0.419 0.170 ----- RESID 662 (S): -2.742 0.181 -2.889 -1.098 -1.027 0.133 RESID 663 (T): 4.428 -0.300 -1.206 -0.067 -1.583 -0.441 RESID 664 (L): -1.223 0.029 -6.322 -0.086 -0.776 0.252 RESID 665 (R): -2.383 0.303 -5.783 -1.474 -1.133 0.010 RESID 666 (E): 2.332 0.133 2.303 0.254 -0.188 0.335 RESID 667 (L): 1.061 -0.153 -5.505 0.707 2.267 0.708 RESID 668 (E): 0.166 -0.110 -6.395 0.265 0.719 0.953 RESID 669 (R): 1.593 -0.072 -6.903 1.117 0.257 0.577 RESID 670 (Y): 0.669 0.020 -5.200 -0.408 -0.525 0.499 RESID 671 (V): 2.689 -0.541 -4.154 1.301 -0.374 0.457 RESID 672 (T): -0.131 -0.295 -0.818 0.026 -0.279 0.746 RESID 673 (S): -0.465 -0.045 -0.364 0.055 -0.440 -0.153 RESID 674 (C): -1.202 -0.339 -1.676 1.891 -0.717 -0.223 RESID 675 (L): -1.788 0.100 -3.664 -0.639 0.682 -0.565 RESID 676 (R): 2.475 0.264 -0.472 -2.130 1.041 -0.200 RESID 677 (K): 2.530 -0.077 0.356 0.363 -1.576 -0.093 DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 72 Average Difference: 0.160 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 77 Average Difference: -0.020 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 3.735 ppm Count: 72 Average Difference: 2.258 +/- 2.997 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 77 Average Difference: 0.064 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 75 Average Difference: -0.188 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 72 Average Difference: -0.125 +/- 0.498 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 119.221 -2.663 RESID 601 (S): HA 4.451 4.451 4.442 0.009 RESID 601 (S): C 176.730 176.730 175.488 1.242 RESID 601 (S): CA 58.451 58.451 58.422 0.029 RESID 601 (S): CB 63.953 63.953 64.523 -0.570 RESID 601 (S): H 8.359 8.359 8.346 0.013 RESID 602 (E): N 122.906 122.906 124.192 -1.286 RESID 602 (E): HA 4.326 4.326 4.115 0.211 RESID 602 (E): C 174.634 174.634 177.898 -3.264 RESID 602 (E): CA 56.850 56.850 58.429 -1.579 RESID 602 (E): CB 30.233 30.233 29.818 0.415 RESID 602 (E): H 8.508 8.508 8.732 -0.224 RESID 603 (E): N 121.247 121.247 118.555 2.692 RESID 603 (E): HA 4.239 4.239 4.378 -0.139 RESID 603 (E): C 174.165 174.165 175.431 -1.266 RESID 603 (E): CA 56.889 56.889 55.522 1.367 RESID 603 (E): CB 30.194 30.194 28.038 2.156 RESID 603 (E): H 8.380 8.380 8.530 -0.150 RESID 604 (E): N 121.990 121.990 118.571 3.419 RESID 604 (E): HA 4.179 4.179 4.567 -0.388 RESID 604 (E): C 174.400 174.400 177.335 -2.935 RESID 604 (E): CA 57.653 57.653 57.338 0.315 RESID 604 (E): CB 30.122 30.122 30.084 0.038 RESID 604 (E): H 8.428 8.428 7.766 0.662 RESID 605 (D): N 120.083 120.083 119.270 0.813 RESID 605 (D): HA 4.544 4.544 4.607 -0.063 RESID 605 (D): C 174.523 174.523 176.665 -2.142 RESID 605 (D): CA 54.877 54.877 55.740 -0.863 RESID 605 (D): CB 40.810 40.810 41.295 -0.485 RESID 605 (D): H 8.423 8.423 8.199 0.224 RESID 606 (K): N 120.570 120.570 119.931 0.639 RESID 606 (K): HA 4.270 4.270 4.434 -0.164 RESID 606 (K): C 174.801 174.801 175.234 -0.433 RESID 606 (K): CA 56.528 56.528 55.069 1.459 RESID 606 (K): CB 32.579 32.579 32.103 0.476 RESID 606 (K): H 8.060 8.060 8.197 -0.137 RESID 607 (C): N 118.438 118.438 116.946 1.492 RESID 607 (C): HA 4.369 4.369 4.396 -0.027 RESID 607 (C): C 177.603 177.603 175.063 2.540 RESID 607 (C): CA 58.242 58.242 57.706 0.536 RESID 607 (C): CB 27.989 27.989 26.050 1.939 RESID 607 (C): H 8.061 8.061 7.887 0.174 RESID 608 (K): N 125.690 125.690 128.150 -2.460 RESID 608 (K): HA 4.551 4.551 4.589 -0.038 RESID 608 (K): CA 54.516 54.516 53.546 0.970 RESID 608 (K): CB 32.766 32.766 32.847 -0.081 RESID 608 (K): H 8.378 8.378 8.248 0.130 RESID 609 (P): HA 4.335 4.335 4.493 -0.158 RESID 609 (P): C 174.437 174.437 175.907 -1.470 RESID 609 (P): CA 63.188 63.188 62.856 0.332 RESID 609 (P): CB 32.229 32.229 32.234 -0.005 RESID 610 (M): N 122.149 122.149 119.313 2.836 RESID 610 (M): HA 4.646 4.646 4.911 -0.265 RESID 610 (M): C 174.456 174.456 174.903 -0.447 RESID 610 (M): CA 56.029 56.029 54.028 2.001 RESID 610 (M): CB 35.912 35.912 35.520 0.392 RESID 610 (M): H 8.627 8.627 8.264 0.363 RESID 611 (S): N 119.481 119.481 117.475 2.006 RESID 611 (S): HA 4.541 4.541 4.639 -0.098 RESID 611 (S): C 176.345 176.345 175.916 0.429 RESID 611 (S): CA 56.944 56.944 55.964 0.980 RESID 611 (S): CB 65.731 65.731 65.442 0.289 RESID 611 (S): H 9.160 9.160 9.420 -0.260 RESID 612 (Y): N 122.531 122.531 120.997 1.534 RESID 612 (Y): HA 3.982 3.982 4.379 -0.397 RESID 612 (Y): C 174.330 174.330 177.394 -3.064 RESID 612 (Y): CA 63.048 63.048 60.735 2.313 RESID 612 (Y): CB 38.093 38.093 37.150 0.943 RESID 612 (Y): H 9.159 9.159 8.735 0.424 RESID 613 (E): N 117.236 117.236 119.521 -2.285 RESID 613 (E): HA 3.838 3.838 3.941 -0.103 RESID 613 (E): C 181.728 181.728 178.999 2.729 RESID 613 (E): CA 59.956 59.956 59.996 -0.040 RESID 613 (E): CB 28.780 28.780 28.660 0.120 RESID 613 (E): H 8.797 8.797 8.045 0.752 RESID 614 (E): N 120.018 120.018 119.549 0.469 RESID 614 (E): HA 3.970 3.970 4.073 -0.103 RESID 614 (E): C 171.923 171.923 179.157 -7.234 RESID 614 (E): CA 59.598 59.598 59.112 0.486 RESID 614 (E): CB 30.452 30.452 29.434 1.018 RESID 614 (E): H 7.784 7.784 8.175 -0.391 RESID 615 (K): N 121.211 121.211 119.420 1.791 RESID 615 (K): HA 3.683 3.683 4.043 -0.360 RESID 615 (K): C 174.044 174.044 179.312 -5.268 RESID 615 (K): CA 60.233 60.233 58.207 2.026 RESID 615 (K): CB 33.466 33.466 32.065 1.401 RESID 615 (K): H 8.097 8.097 7.681 0.416 RESID 616 (R): N 119.207 119.207 120.403 -1.196 RESID 616 (R): HA 3.430 3.430 4.062 -0.632 RESID 616 (R): C 173.133 173.133 178.517 -5.384 RESID 616 (R): CA 59.140 59.140 59.068 0.072 RESID 616 (R): CB 29.621 29.621 29.613 0.008 RESID 616 (R): H 8.440 8.440 8.748 -0.308 RESID 617 (Q): N 118.793 118.793 118.936 -0.143 RESID 617 (Q): HA 3.727 3.727 4.225 -0.498 RESID 617 (Q): C 174.511 174.511 178.487 -3.976 RESID 617 (Q): CA 58.147 58.147 58.191 -0.044 RESID 617 (Q): CB 28.205 28.205 28.053 0.152 RESID 617 (Q): H 8.056 8.056 7.630 0.426 RESID 618 (L): N 120.233 120.233 120.455 -0.222 RESID 618 (L): HA 4.184 4.184 4.100 0.084 RESID 618 (L): C 173.723 173.723 179.227 -5.504 RESID 618 (L): CA 57.754 57.754 57.556 0.198 RESID 618 (L): CB 41.135 41.135 41.162 -0.027 RESID 618 (L): H 7.656 7.656 8.421 -0.765 RESID 619 (S): N 111.701 111.701 115.314 -3.613 RESID 619 (S): HA 3.685 3.685 4.149 -0.464 RESID 619 (S): C 173.637 173.637 176.769 -3.132 RESID 619 (S): CA 60.665 60.665 61.763 -1.098 RESID 619 (S): CB 63.231 63.231 63.079 0.152 RESID 619 (S): H 7.506 7.506 8.313 -0.807 RESID 620 (L): N 120.516 120.516 123.651 -3.135 RESID 620 (L): HA 4.006 4.006 3.982 0.024 RESID 620 (L): C 181.061 181.061 178.006 3.055 RESID 620 (L): CA 58.042 58.042 58.240 -0.199 RESID 620 (L): CB 41.536 41.536 41.966 -0.430 RESID 620 (L): H 7.930 7.930 7.367 0.563 RESID 621 (D): N 122.127 122.127 119.908 2.219 RESID 621 (D): HA 4.312 4.312 4.255 0.057 RESID 621 (D): C 171.744 171.744 179.180 -7.436 RESID 621 (D): CA 57.676 57.676 57.873 -0.197 RESID 621 (D): CB 40.301 40.301 40.467 -0.166 RESID 621 (D): H 8.714 8.714 8.135 0.579 RESID 622 (I): N 120.694 120.694 118.361 2.333 RESID 622 (I): HA 3.652 3.652 3.715 -0.063 RESID 622 (I): C 173.704 173.704 177.176 -3.472 RESID 622 (I): CA 65.318 65.318 64.921 0.397 RESID 622 (I): CB 37.012 37.012 37.886 -0.874 RESID 622 (I): H 8.380 8.380 7.842 0.538 RESID 623 (N): N 115.690 115.690 116.629 -0.939 RESID 623 (N): HA 4.423 4.423 4.440 -0.017 RESID 623 (N): C 175.711 175.711 176.808 -1.097 RESID 623 (N): CA 55.665 55.665 55.643 0.022 RESID 623 (N): CB 39.922 39.922 38.914 1.008 RESID 623 (N): H 7.507 7.507 8.069 -0.562 RESID 624 (K): N 116.857 116.857 118.210 -1.353 RESID 624 (K): HA 4.345 4.345 4.161 0.184 RESID 624 (K): C 174.230 174.230 177.496 -3.266 RESID 624 (K): CA 56.340 56.340 57.135 -0.795 RESID 624 (K): CB 33.664 33.664 33.038 0.626 RESID 624 (K): H 7.640 7.640 8.124 -0.484 RESID 625 (L): N 120.598 120.598 121.303 -0.705 RESID 625 (L): HA 4.356 4.356 4.286 0.070 RESID 625 (L): CA 53.334 53.334 53.601 -0.267 RESID 625 (L): CB 41.274 41.274 41.546 -0.272 RESID 625 (L): H 7.364 7.364 7.571 -0.207 RESID 626 (P): HA 4.646 4.646 4.504 0.142 RESID 626 (P): C 172.983 172.983 177.834 -4.851 RESID 626 (P): CA 62.363 62.363 62.420 -0.057 RESID 626 (P): CB 32.472 32.472 32.656 -0.184 RESID 627 (G): N 110.913 110.913 108.885 2.028 RESID 627 (G): C 174.242 174.242 176.344 -2.102 RESID 627 (G): CA 48.589 48.589 47.164 1.425 RESID 627 (G): H 8.964 8.964 8.619 0.345 RESID 628 (E): N 119.239 119.239 121.392 -2.153 RESID 628 (E): HA 4.384 4.384 4.018 0.366 RESID 628 (E): C 172.733 172.733 179.215 -6.482 RESID 628 (E): CA 59.310 59.310 59.881 -0.571 RESID 628 (E): CB 28.840 28.840 29.418 -0.578 RESID 628 (E): H 9.493 9.493 8.800 0.693 RESID 629 (K): N 116.420 116.420 118.389 -1.969 RESID 629 (K): HA 4.665 4.665 4.089 0.576 RESID 629 (K): C 172.340 172.340 178.748 -6.408 RESID 629 (K): CA 55.558 55.558 57.965 -2.407 RESID 629 (K): CB 32.589 32.589 32.094 0.495 RESID 629 (K): H 8.017 8.017 7.696 0.321 RESID 630 (L): N 120.446 120.446 120.925 -0.479 RESID 630 (L): HA 4.116 4.116 3.908 0.208 RESID 630 (L): C 172.942 172.942 178.873 -5.931 RESID 630 (L): CA 57.244 57.244 58.660 -1.416 RESID 630 (L): CB 42.592 42.592 41.850 0.742 RESID 630 (L): H 7.960 7.960 7.635 0.325 RESID 631 (G): N 107.478 107.478 105.392 2.086 RESID 631 (G): C 174.674 174.674 176.444 -1.770 RESID 631 (G): CA 47.719 47.719 47.205 0.514 RESID 631 (G): H 8.126 8.126 8.594 -0.468 RESID 632 (R): N 120.720 120.720 121.016 -0.296 RESID 632 (R): HA 4.024 4.024 3.975 0.049 RESID 632 (R): C 173.548 173.548 178.587 -5.039 RESID 632 (R): CA 57.325 57.325 58.834 -1.509 RESID 632 (R): CB 28.836 28.836 30.209 -1.373 RESID 632 (R): H 7.701 7.701 7.317 0.384 RESID 633 (V): N 118.875 118.875 120.054 -1.179 RESID 633 (V): HA 3.249 3.249 3.599 -0.350 RESID 633 (V): C 174.956 174.956 178.388 -3.432 RESID 633 (V): CA 66.759 66.759 67.232 -0.473 RESID 633 (V): CB 30.461 30.461 31.794 -1.333 RESID 633 (V): H 6.956 6.956 8.244 -1.288 RESID 634 (V): N 117.257 117.257 117.793 -0.536 RESID 634 (V): HA 2.943 2.943 3.566 -0.623 RESID 634 (V): C 174.441 174.441 177.110 -2.669 RESID 634 (V): CA 67.280 67.280 66.309 0.971 RESID 634 (V): CB 31.065 31.065 30.347 0.718 RESID 634 (V): H 6.967 6.967 8.362 -1.395 RESID 635 (H): N 117.724 117.724 119.545 -1.821 RESID 635 (H): HA 4.263 4.263 4.250 0.013 RESID 635 (H): C 172.614 172.614 177.174 -4.560 RESID 635 (H): CA 59.873 59.873 59.656 0.217 RESID 635 (H): CB 31.137 31.137 30.171 0.966 RESID 635 (H): H 7.643 7.643 7.353 0.290 RESID 636 (I): N 121.433 121.433 119.160 2.273 RESID 636 (I): HA 3.419 3.419 3.524 -0.105 RESID 636 (I): C 173.995 173.995 177.767 -3.772 RESID 636 (I): CA 66.007 66.007 64.590 1.417 RESID 636 (I): CB 38.107 38.107 37.709 0.398 RESID 636 (I): H 8.468 8.468 7.930 0.538 RESID 637 (I): N 117.186 117.186 119.703 -2.517 RESID 637 (I): HA 3.422 3.422 3.509 -0.087 RESID 637 (I): C 173.876 173.876 178.370 -4.494 RESID 637 (I): CA 65.449 65.449 65.717 -0.268 RESID 637 (I): CB 37.358 37.358 37.607 -0.249 RESID 637 (I): H 7.544 7.544 7.451 0.093 RESID 638 (Q): N 115.896 115.896 117.714 -1.818 RESID 638 (Q): HA 3.894 3.894 3.920 -0.026 RESID 638 (Q): C 173.121 173.121 178.611 -5.490 RESID 638 (Q): CA 58.915 58.915 58.642 0.274 RESID 638 (Q): CB 28.260 28.260 27.835 0.425 RESID 638 (Q): H 8.656 8.656 7.809 0.847 RESID 639 (S): N 111.390 111.390 115.197 -3.807 RESID 639 (S): HA 4.151 4.151 4.227 -0.076 RESID 639 (S): C 175.580 175.580 175.360 0.220 RESID 639 (S): CA 60.556 60.556 60.471 0.085 RESID 639 (S): CB 63.382 63.382 62.712 0.670 RESID 639 (S): H 8.008 8.008 7.367 0.641 RESID 640 (R): N 118.599 118.599 118.336 0.263 RESID 640 (R): HA 4.371 4.371 4.550 -0.179 RESID 640 (R): C 174.712 174.712 174.794 -0.082 RESID 640 (R): CA 56.354 56.354 55.157 1.197 RESID 640 (R): CB 32.876 32.876 31.359 1.517 RESID 640 (R): H 7.502 7.502 7.641 -0.139 RESID 641 (E): N 117.907 117.907 121.529 -3.622 RESID 641 (E): HA 4.881 4.881 4.685 0.196 RESID 641 (E): CA 53.274 53.274 52.490 0.784 RESID 641 (E): CB 28.751 28.751 30.773 -2.022 RESID 641 (E): H 7.906 7.906 7.568 0.338 RESID 642 (P): HA 4.429 4.429 4.329 0.100 RESID 642 (P): C 173.467 173.467 177.810 -4.343 RESID 642 (P): CA 64.119 64.119 64.488 -0.369 RESID 642 (P): CB 31.794 31.794 31.815 -0.021 RESID 643 (S): N 113.841 113.841 113.773 0.068 RESID 643 (S): HA 4.423 4.423 4.237 0.186 RESID 643 (S): C 176.436 176.436 175.846 0.590 RESID 643 (S): CA 58.929 58.929 60.277 -1.348 RESID 643 (S): CB 63.473 63.473 62.889 0.584 RESID 643 (S): H 8.307 8.307 8.269 0.038 RESID 644 (L): N 123.432 123.432 121.870 1.562 RESID 644 (L): HA 4.366 4.366 4.046 0.320 RESID 644 (L): C 173.751 173.751 177.521 -3.770 RESID 644 (L): CA 55.360 55.360 56.585 -1.225 RESID 644 (L): CB 41.663 41.663 42.179 -0.516 RESID 644 (L): H 7.990 7.990 7.531 0.459 RESID 645 (K): N 122.030 122.030 118.478 3.552 RESID 645 (K): HA 4.208 4.208 3.871 0.337 RESID 645 (K): C 175.107 175.107 174.632 0.475 RESID 645 (K): CA 57.102 57.102 56.909 0.193 RESID 645 (K): CB 32.667 32.667 31.341 1.326 RESID 645 (K): H 8.087 8.087 8.303 -0.216 RESID 646 (N): N 119.897 119.897 120.843 -0.946 RESID 646 (N): HA 4.863 4.863 4.845 0.018 RESID 646 (N): C 176.439 176.439 174.617 1.822 RESID 646 (N): CA 52.888 52.888 52.750 0.138 RESID 646 (N): CB 38.910 38.910 40.660 -1.750 RESID 646 (N): H 8.410 8.410 8.149 0.261 RESID 647 (S): N 116.088 116.088 115.275 0.813 RESID 647 (S): HA 4.426 4.426 4.511 -0.085 RESID 647 (S): C 177.489 177.489 174.000 3.489 RESID 647 (S): CA 59.255 59.255 58.553 0.702 RESID 647 (S): CB 63.884 63.884 63.831 0.053 RESID 647 (S): H 8.169 8.169 8.252 -0.083 RESID 648 (N): N 122.226 122.226 120.498 1.728 RESID 648 (N): HA 5.045 5.045 5.068 -0.023 RESID 648 (N): CA 50.791 50.791 50.150 0.641 RESID 648 (N): CB 39.395 39.395 39.756 -0.361 RESID 648 (N): H 8.508 8.508 8.006 0.502 RESID 649 (P): HA 4.437 4.437 4.477 -0.040 RESID 649 (P): C 174.842 174.842 176.190 -1.348 RESID 649 (P): CA 64.200 64.200 63.822 0.378 RESID 649 (P): CB 32.345 32.345 32.023 0.322 RESID 650 (D): N 115.531 115.531 116.990 -1.459 RESID 650 (D): HA 4.799 4.799 4.623 0.176 RESID 650 (D): C 176.762 176.762 175.926 0.836 RESID 650 (D): CA 54.082 54.082 54.604 -0.522 RESID 650 (D): CB 42.074 42.074 40.478 1.596 RESID 650 (D): H 8.152 8.152 8.263 -0.111 RESID 651 (E): N 118.623 118.623 118.865 -0.242 RESID 651 (E): HA 5.426 5.426 4.547 0.879 RESID 651 (E): C 177.397 177.397 174.284 3.113 RESID 651 (E): CA 55.809 55.809 55.763 0.046 RESID 651 (E): CB 33.314 33.314 32.386 0.928 RESID 651 (E): H 7.495 7.495 7.693 -0.198 RESID 652 (I): N 123.206 123.206 122.874 0.332 RESID 652 (I): HA 4.527 4.527 4.379 0.148 RESID 652 (I): C 177.606 177.606 173.972 3.634 RESID 652 (I): CA 59.728 59.728 60.456 -0.729 RESID 652 (I): CB 40.912 40.912 41.125 -0.213 RESID 652 (I): H 9.112 9.112 8.352 0.760 RESID 653 (E): N 127.136 127.136 126.932 0.204 RESID 653 (E): HA 4.797 4.797 4.596 0.201 RESID 653 (E): C 176.279 176.279 174.733 1.546 RESID 653 (E): CA 55.445 55.445 54.927 0.518 RESID 653 (E): CB 31.427 31.427 30.846 0.581 RESID 653 (E): H 8.618 8.618 8.673 -0.055 RESID 654 (I): N 125.297 125.297 127.012 -1.715 RESID 654 (I): HA 3.901 3.901 4.343 -0.442 RESID 654 (I): C 178.345 178.345 175.257 3.088 RESID 654 (I): CA 60.670 60.670 61.198 -0.528 RESID 654 (I): CB 39.356 39.356 37.940 1.416 RESID 654 (I): H 8.957 8.957 8.546 0.411 RESID 655 (D): N 125.913 125.913 128.101 -2.188 RESID 655 (D): HA 5.236 5.236 4.964 0.272 RESID 655 (D): C 173.152 173.152 176.003 -2.851 RESID 655 (D): CA 51.504 51.504 52.791 -1.287 RESID 655 (D): CB 41.593 41.593 42.395 -0.802 RESID 655 (D): H 8.506 8.506 8.231 0.275 RESID 656 (F): N 122.277 122.277 124.160 -1.883 RESID 656 (F): HA 3.975 3.975 4.163 -0.188 RESID 656 (F): C 174.703 174.703 175.802 -1.099 RESID 656 (F): CA 61.588 61.588 59.182 2.405 RESID 656 (F): CB 38.778 38.778 39.255 -0.478 RESID 656 (F): H 9.289 9.289 9.058 0.231 RESID 657 (E): N 114.858 114.858 116.211 -1.353 RESID 657 (E): HA 4.341 4.341 4.188 0.153 RESID 657 (E): C 173.470 173.470 177.199 -3.729 RESID 657 (E): CA 58.309 58.309 58.264 0.045 RESID 657 (E): CB 30.093 30.093 29.803 0.290 RESID 657 (E): H 8.673 8.673 8.574 0.099 RESID 658 (T): N 106.278 106.278 110.860 -4.582 RESID 658 (T): HA 4.519 4.519 4.436 0.083 RESID 658 (T): C 176.322 176.322 175.217 1.105 RESID 658 (T): CA 61.351 61.351 62.114 -0.763 RESID 658 (T): CB 69.766 69.766 70.561 -0.795 RESID 658 (T): H 7.525 7.525 7.854 -0.329 RESID 659 (L): N 121.640 121.640 123.867 -2.227 RESID 659 (L): HA 4.380 4.380 4.062 0.318 RESID 659 (L): C 174.995 174.995 176.733 -1.738 RESID 659 (L): CA 54.489 54.489 56.262 -1.773 RESID 659 (L): CB 43.383 43.383 42.251 1.132 RESID 659 (L): H 6.672 6.672 7.899 -1.227 RESID 660 (K): N 123.396 123.396 124.261 -0.865 RESID 660 (K): HA 4.457 4.457 4.634 -0.177 RESID 660 (K): CA 55.679 55.679 54.001 1.678 RESID 660 (K): CB 31.727 31.727 32.524 -0.797 RESID 660 (K): H 10.024 10.024 8.259 1.765 RESID 661 (P): HA 4.183 4.183 4.537 -0.354 RESID 661 (P): C 172.798 172.798 178.780 -5.982 RESID 661 (P): CA 66.160 66.160 65.418 0.742 RESID 661 (P): CB 32.020 32.020 32.090 -0.070 RESID 662 (S): N 110.281 110.281 113.635 -3.354 RESID 662 (S): HA 4.310 4.310 4.315 -0.005 RESID 662 (S): C 173.679 173.679 176.429 -2.750 RESID 662 (S): CA 60.823 60.823 61.234 -0.411 RESID 662 (S): CB 61.735 61.735 62.975 -1.240 RESID 662 (S): H 8.581 8.581 8.316 0.265 RESID 663 (T): N 122.407 122.407 119.098 3.309 RESID 663 (T): HA 3.790 3.790 4.020 -0.230 RESID 663 (T): C 175.149 175.149 176.410 -1.261 RESID 663 (T): CA 65.916 65.916 65.868 0.049 RESID 663 (T): CB 67.230 67.230 68.453 -1.223 RESID 663 (T): H 7.373 7.373 7.964 -0.591 RESID 664 (L): N 120.971 120.971 122.093 -1.122 RESID 664 (L): HA 3.801 3.801 3.858 -0.057 RESID 664 (L): C 172.376 172.376 178.564 -6.188 RESID 664 (L): CA 58.590 58.590 58.722 -0.132 RESID 664 (L): CB 40.907 40.907 41.740 -0.833 RESID 664 (L): H 8.043 8.043 7.698 0.345 RESID 665 (R): N 115.708 115.708 116.999 -1.291 RESID 665 (R): HA 4.208 4.208 3.972 0.236 RESID 665 (R): C 172.535 172.535 179.096 -6.561 RESID 665 (R): CA 57.483 57.483 58.697 -1.214 RESID 665 (R): CB 28.990 28.990 29.513 -0.523 RESID 665 (R): H 8.357 8.357 7.617 0.740 RESID 666 (E): N 122.889 122.889 119.778 3.111 RESID 666 (E): HA 4.205 4.205 4.237 -0.032 RESID 666 (E): C 181.636 181.636 178.962 2.674 RESID 666 (E): CA 59.678 59.678 58.758 0.920 RESID 666 (E): CB 28.825 28.825 29.307 -0.482 RESID 666 (E): H 7.921 7.921 7.806 0.115 RESID 667 (L): N 119.805 119.805 120.446 -0.641 RESID 667 (L): HA 4.126 4.126 4.062 0.064 RESID 667 (L): C 173.545 173.545 178.896 -5.351 RESID 667 (L): CA 58.106 58.106 58.209 -0.103 RESID 667 (L): CB 43.071 43.071 41.294 1.777 RESID 667 (L): H 8.534 8.534 7.783 0.751 RESID 668 (E): N 120.485 120.485 118.835 1.650 RESID 668 (E): HA 3.807 3.807 3.903 -0.096 RESID 668 (E): C 172.719 172.719 179.225 -6.506 RESID 668 (E): CA 59.944 59.944 59.842 0.102 RESID 668 (E): CB 30.176 30.176 29.368 0.808 RESID 668 (E): H 8.697 8.697 8.291 0.406 RESID 669 (R): N 120.405 120.405 118.134 2.271 RESID 669 (R): HA 4.020 4.020 4.039 -0.019 RESID 669 (R): C 172.129 172.129 179.201 -7.072 RESID 669 (R): CA 59.942 59.942 59.142 0.800 RESID 669 (R): CB 30.338 30.338 30.243 0.095 RESID 669 (R): H 8.214 8.214 7.645 0.569 RESID 670 (Y): N 120.203 120.203 120.104 0.099 RESID 670 (Y): HA 4.350 4.350 4.345 0.005 RESID 670 (Y): C 172.860 172.860 178.302 -5.442 RESID 670 (Y): CA 61.338 61.338 61.255 0.083 RESID 670 (Y): CB 38.272 38.272 38.886 -0.614 RESID 670 (Y): H 8.041 8.041 7.990 0.051 RESID 671 (V): N 121.488 121.488 118.829 2.659 RESID 671 (V): HA 3.144 3.144 3.651 -0.507 RESID 671 (V): C 173.325 173.325 177.791 -4.466 RESID 671 (V): CA 67.488 67.488 66.239 1.249 RESID 671 (V): CB 31.439 31.439 31.880 -0.441 RESID 671 (V): H 9.235 9.235 8.500 0.735 RESID 672 (T): N 115.337 115.337 114.802 0.535 RESID 672 (T): HA 3.784 3.784 4.373 -0.589 RESID 672 (T): C 174.742 174.742 175.766 -1.024 RESID 672 (T): CA 66.890 66.890 66.814 0.076 RESID 672 (T): CB 68.445 68.445 68.783 -0.338 RESID 672 (T): H 8.461 8.461 8.232 0.229 RESID 673 (S): N 116.636 116.636 116.448 0.188 RESID 673 (S): HA 4.245 4.245 4.312 -0.067 RESID 673 (S): C 175.306 175.306 175.818 -0.512 RESID 673 (S): CA 61.461 61.461 60.893 0.568 RESID 673 (S): CB 62.786 62.786 63.014 -0.229 RESID 673 (S): H 7.573 7.573 7.501 0.072 RESID 674 (C): N 118.474 118.474 119.393 -0.919 RESID 674 (C): HA 4.181 4.181 4.426 -0.245 RESID 674 (C): C 175.008 175.008 176.522 -1.514 RESID 674 (C): CA 62.201 62.201 61.657 0.544 RESID 674 (C): CB 27.964 27.964 28.337 -0.373 RESID 674 (C): H 7.516 7.516 7.915 -0.399 RESID 675 (L): N 118.335 118.335 120.556 -2.221 RESID 675 (L): HA 4.318 4.318 4.178 0.140 RESID 675 (L): C 174.067 174.067 176.339 -2.272 RESID 675 (L): CA 55.465 55.465 56.135 -0.670 RESID 675 (L): CB 42.618 42.618 42.756 -0.138 RESID 675 (L): H 7.687 7.687 7.998 -0.311 RESID 676 (R): N 119.371 119.371 117.570 1.801 RESID 676 (R): HA 4.282 4.282 4.040 0.242 RESID 676 (R): C 175.345 175.345 174.623 0.722 RESID 676 (R): CA 56.452 56.452 56.890 -0.438 RESID 676 (R): CB 30.221 30.221 28.279 1.942 RESID 676 (R): H 7.814 7.814 7.667 0.147 RESID 677 (K): N 121.697 121.697 117.598 4.099 RESID 677 (K): HA 4.278 4.278 4.485 -0.207 RESID 677 (K): C 174.921 174.921 174.502 0.419 RESID 677 (K): CA 56.387 56.387 55.412 0.975 RESID 677 (K): CB 32.960 32.960 35.776 -2.816 RESID 677 (K): H 8.054 8.054 7.854 0.200 N HA C CA CB H RESID 602 (E): -1.286 0.211 -3.264 -1.579 0.415 -0.224 RESID 603 (E): 2.692 -0.139 -1.266 1.367 2.156 -0.150 RESID 604 (E): 3.419 -0.388 -2.935 0.315 0.038 0.662 RESID 605 (D): 0.813 -0.063 -2.142 -0.863 -0.485 0.224 RESID 606 (K): 0.639 -0.164 -0.433 1.459 0.476 -0.137 RESID 607 (C): 1.492 -0.027 2.540 0.536 1.939 0.174 RESID 608 (K): -2.460 -0.038 ----- 0.970 -0.081 0.130 RESID 609 (P): ----- -0.158 -1.470 0.332 -0.005 ----- RESID 610 (M): 2.836 -0.265 -0.447 2.001 0.392 0.363 RESID 611 (S): 2.006 -0.098 0.429 0.980 0.289 -0.260 RESID 612 (Y): 1.534 -0.397 -3.064 2.313 0.943 0.424 RESID 613 (E): -2.285 -0.103 2.729 -0.040 0.120 0.752 RESID 614 (E): 0.469 -0.103 -7.234 0.486 1.018 -0.391 RESID 615 (K): 1.791 -0.360 -5.268 2.026 1.401 0.416 RESID 616 (R): -1.196 -0.632 -5.384 0.072 0.008 -0.308 RESID 617 (Q): -0.143 -0.498 -3.976 -0.044 0.152 0.426 RESID 618 (L): -0.222 0.084 -5.504 0.198 -0.027 -0.765 RESID 619 (S): -3.613 -0.464 -3.132 -1.098 0.152 -0.807 RESID 620 (L): -3.135 0.024 3.055 -0.199 -0.430 0.563 RESID 621 (D): 2.219 0.057 -7.436 -0.197 -0.166 0.579 RESID 622 (I): 2.333 -0.063 -3.472 0.397 -0.874 0.538 RESID 623 (N): -0.939 -0.017 -1.097 0.022 1.008 -0.562 RESID 624 (K): -1.353 0.184 -3.266 -0.795 0.626 -0.484 RESID 625 (L): -0.705 0.070 ----- -0.267 -0.272 -0.207 RESID 626 (P): ----- 0.142 -4.851 -0.057 -0.184 ----- RESID 627 (G): 2.028 ----- -2.102 1.425 ----- 0.345 RESID 628 (E): -2.153 0.366 -6.482 -0.571 -0.578 0.693 RESID 629 (K): -1.969 0.576 -6.408 -2.407 0.495 0.321 RESID 630 (L): -0.479 0.208 -5.931 -1.416 0.742 0.325 RESID 631 (G): 2.086 ----- -1.770 0.514 ----- -0.468 RESID 632 (R): -0.296 0.049 -5.039 -1.509 -1.373 0.384 RESID 633 (V): -1.179 -0.350 -3.432 -0.473 -1.333 -1.288 RESID 634 (V): -0.536 -0.623 -2.669 0.971 0.718 -1.395 RESID 635 (H): -1.821 0.013 -4.560 0.217 0.966 0.290 RESID 636 (I): 2.273 -0.105 -3.772 1.417 0.398 0.538 RESID 637 (I): -2.517 -0.087 -4.494 -0.268 -0.249 0.093 RESID 638 (Q): -1.818 -0.026 -5.490 0.274 0.425 0.847 RESID 639 (S): -3.807 -0.076 0.220 0.085 0.670 0.641 RESID 640 (R): 0.263 -0.179 -0.082 1.197 1.517 -0.139 RESID 641 (E): -3.622 0.196 ----- 0.784 -2.022 0.338 RESID 642 (P): ----- 0.100 -4.343 -0.369 -0.021 ----- RESID 643 (S): 0.068 0.186 0.590 -1.348 0.584 0.038 RESID 644 (L): 1.562 0.320 -3.770 -1.225 -0.516 0.459 RESID 645 (K): 3.552 0.337 0.475 0.193 1.326 -0.216 RESID 646 (N): -0.946 0.018 1.822 0.138 -1.750 0.261 RESID 647 (S): 0.813 -0.085 3.489 0.702 0.053 -0.083 RESID 648 (N): 1.728 -0.023 ----- 0.641 -0.361 0.502 RESID 649 (P): ----- -0.040 -1.348 0.378 0.322 ----- RESID 650 (D): -1.459 0.176 0.836 -0.522 1.596 -0.111 RESID 651 (E): -0.242 0.879 3.113 0.046 0.928 -0.198 RESID 652 (I): 0.332 0.148 3.634 -0.729 -0.213 0.760 RESID 653 (E): 0.204 0.201 1.546 0.518 0.581 -0.055 RESID 654 (I): -1.715 -0.442 3.088 -0.528 1.416 0.411 RESID 655 (D): -2.188 0.272 -2.851 -1.287 -0.802 0.275 RESID 656 (F): -1.883 -0.188 -1.099 2.405 -0.478 0.231 RESID 657 (E): -1.353 0.153 -3.729 0.045 0.290 0.099 RESID 658 (T): -4.582 0.083 1.105 -0.763 -0.795 -0.329 RESID 659 (L): -2.227 0.318 -1.738 -1.773 1.132 -1.227 RESID 660 (K): -0.865 -0.177 ----- 1.678 -0.797 1.765 RESID 661 (P): ----- -0.354 -5.982 0.742 -0.070 ----- RESID 662 (S): -3.354 -0.005 -2.750 -0.411 -1.240 0.265 RESID 663 (T): 3.309 -0.230 -1.261 0.049 -1.223 -0.591 RESID 664 (L): -1.122 -0.057 -6.188 -0.132 -0.833 0.345 RESID 665 (R): -1.291 0.236 -6.561 -1.214 -0.523 0.740 RESID 666 (E): 3.111 -0.032 2.674 0.920 -0.482 0.115 RESID 667 (L): -0.641 0.064 -5.351 -0.103 1.777 0.751 RESID 668 (E): 1.650 -0.096 -6.506 0.102 0.808 0.406 RESID 669 (R): 2.271 -0.019 -7.072 0.800 0.095 0.569 RESID 670 (Y): 0.099 0.005 -5.442 0.083 -0.614 0.051 RESID 671 (V): 2.659 -0.507 -4.466 1.249 -0.441 0.735 RESID 672 (T): 0.535 -0.589 -1.024 0.076 -0.338 0.229 RESID 673 (S): 0.188 -0.067 -0.512 0.568 -0.229 0.072 RESID 674 (C): -0.919 -0.245 -1.514 0.544 -0.373 -0.399 RESID 675 (L): -2.221 0.140 -2.272 -0.670 -0.138 -0.311 RESID 676 (R): 1.801 0.242 0.722 -0.438 1.942 0.147 RESID 677 (K): 4.099 -0.207 0.419 0.975 -2.816 0.200 DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 72 Average Difference: 0.143 +/- 2.054 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: 0.020 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.751 ppm Count: 72 Average Difference: 2.221 +/- 3.044 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 77 Average Difference: -0.129 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 75 Average Difference: -0.083 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 72 Average Difference: -0.117 +/- 0.527 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 114.869 1.689 RESID 601 (S): HA 4.451 4.451 4.580 -0.129 RESID 601 (S): C 176.730 176.730 173.818 2.912 RESID 601 (S): CA 58.451 58.451 58.853 -0.402 RESID 601 (S): CB 63.953 63.953 64.146 -0.193 RESID 601 (S): H 8.359 8.359 7.747 0.612 RESID 602 (E): N 122.906 122.906 120.454 2.452 RESID 602 (E): HA 4.326 4.326 4.139 0.187 RESID 602 (E): C 174.634 174.634 175.139 -0.505 RESID 602 (E): CA 56.850 56.850 57.601 -0.751 RESID 602 (E): CB 30.233 30.233 28.852 1.381 RESID 602 (E): H 8.508 8.508 8.436 0.072 RESID 603 (E): N 121.247 121.247 116.302 4.945 RESID 603 (E): HA 4.239 4.239 4.317 -0.078 RESID 603 (E): C 174.165 174.165 175.097 -0.932 RESID 603 (E): CA 56.889 56.889 56.604 0.285 RESID 603 (E): CB 30.194 30.194 30.009 0.185 RESID 603 (E): H 8.380 8.380 8.047 0.333 RESID 604 (E): N 121.990 121.990 118.421 3.569 RESID 604 (E): HA 4.179 4.179 4.461 -0.282 RESID 604 (E): C 174.400 174.400 177.115 -2.715 RESID 604 (E): CA 57.653 57.653 57.000 0.653 RESID 604 (E): CB 30.122 30.122 30.487 -0.365 RESID 604 (E): H 8.428 8.428 8.194 0.234 RESID 605 (D): N 120.083 120.083 118.688 1.395 RESID 605 (D): HA 4.544 4.544 4.516 0.029 RESID 605 (D): C 174.523 174.523 177.200 -2.677 RESID 605 (D): CA 54.877 54.877 55.554 -0.678 RESID 605 (D): CB 40.810 40.810 41.061 -0.251 RESID 605 (D): H 8.423 8.423 8.292 0.131 RESID 606 (K): N 120.570 120.570 120.852 -0.282 RESID 606 (K): HA 4.270 4.270 4.351 -0.081 RESID 606 (K): C 174.801 174.801 175.639 -0.838 RESID 606 (K): CA 56.528 56.528 56.322 0.206 RESID 606 (K): CB 32.579 32.579 32.546 0.033 RESID 606 (K): H 8.060 8.060 8.223 -0.163 RESID 607 (C): N 118.438 118.438 117.465 0.973 RESID 607 (C): HA 4.369 4.369 4.315 0.054 RESID 607 (C): C 177.603 177.603 174.552 3.051 RESID 607 (C): CA 58.242 58.242 58.305 -0.063 RESID 607 (C): CB 27.989 27.989 26.753 1.236 RESID 607 (C): H 8.061 8.061 7.759 0.302 RESID 608 (K): N 125.690 125.690 128.469 -2.779 RESID 608 (K): HA 4.551 4.551 4.565 -0.014 RESID 608 (K): CA 54.516 54.516 52.999 1.517 RESID 608 (K): CB 32.766 32.766 32.162 0.604 RESID 608 (K): H 8.378 8.378 8.089 0.289 RESID 609 (P): HA 4.335 4.335 4.464 -0.129 RESID 609 (P): C 174.437 174.437 176.167 -1.730 RESID 609 (P): CA 63.188 63.188 62.579 0.609 RESID 609 (P): CB 32.229 32.229 32.208 0.021 RESID 610 (M): N 122.149 122.149 120.322 1.827 RESID 610 (M): HA 4.646 4.646 4.647 -0.001 RESID 610 (M): C 174.456 174.456 175.625 -1.169 RESID 610 (M): CA 56.029 56.029 54.101 1.928 RESID 610 (M): CB 35.912 35.912 32.923 2.989 RESID 610 (M): H 8.627 8.627 8.300 0.327 RESID 611 (S): N 119.481 119.481 119.302 0.179 RESID 611 (S): HA 4.541 4.541 4.386 0.155 RESID 611 (S): C 176.345 176.345 175.874 0.471 RESID 611 (S): CA 56.944 56.944 58.300 -1.355 RESID 611 (S): CB 65.731 65.731 64.658 1.073 RESID 611 (S): H 9.160 9.160 8.770 0.390 RESID 612 (Y): N 122.531 122.531 120.758 1.773 RESID 612 (Y): HA 3.982 3.982 4.396 -0.414 RESID 612 (Y): C 174.330 174.330 177.769 -3.439 RESID 612 (Y): CA 63.048 63.048 60.044 3.005 RESID 612 (Y): CB 38.093 38.093 37.457 0.636 RESID 612 (Y): H 9.159 9.159 8.503 0.656 RESID 613 (E): N 117.236 117.236 121.205 -3.969 RESID 613 (E): HA 3.838 3.838 4.067 -0.229 RESID 613 (E): C 181.728 181.728 178.784 2.944 RESID 613 (E): CA 59.956 59.956 60.103 -0.147 RESID 613 (E): CB 28.780 28.780 28.900 -0.120 RESID 613 (E): H 8.797 8.797 8.385 0.412 RESID 614 (E): N 120.018 120.018 117.677 2.341 RESID 614 (E): HA 3.970 3.970 4.046 -0.076 RESID 614 (E): C 171.923 171.923 179.131 -7.208 RESID 614 (E): CA 59.598 59.598 58.835 0.763 RESID 614 (E): CB 30.452 30.452 29.176 1.276 RESID 614 (E): H 7.784 7.784 8.536 -0.752 RESID 615 (K): N 121.211 121.211 119.633 1.578 RESID 615 (K): HA 3.683 3.683 4.148 -0.465 RESID 615 (K): C 174.044 174.044 178.891 -4.847 RESID 615 (K): CA 60.233 60.233 58.490 1.743 RESID 615 (K): CB 33.466 33.466 32.407 1.059 RESID 615 (K): H 8.097 8.097 7.524 0.573 RESID 616 (R): N 119.207 119.207 119.572 -0.365 RESID 616 (R): HA 3.430 3.430 4.043 -0.613 RESID 616 (R): C 173.133 173.133 178.891 -5.758 RESID 616 (R): CA 59.140 59.140 58.941 0.198 RESID 616 (R): CB 29.621 29.621 29.349 0.272 RESID 616 (R): H 8.440 8.440 8.711 -0.271 RESID 617 (Q): N 118.793 118.793 119.847 -1.054 RESID 617 (Q): HA 3.727 3.727 4.192 -0.465 RESID 617 (Q): C 174.511 174.511 177.673 -3.162 RESID 617 (Q): CA 58.147 58.147 58.314 -0.167 RESID 617 (Q): CB 28.205 28.205 28.189 0.016 RESID 617 (Q): H 8.056 8.056 7.654 0.402 RESID 618 (L): N 120.233 120.233 120.792 -0.559 RESID 618 (L): HA 4.184 4.184 4.026 0.158 RESID 618 (L): C 173.723 173.723 178.729 -5.006 RESID 618 (L): CA 57.754 57.754 58.081 -0.327 RESID 618 (L): CB 41.135 41.135 41.717 -0.582 RESID 618 (L): H 7.656 7.656 7.595 0.061 RESID 619 (S): N 111.701 111.701 115.664 -3.963 RESID 619 (S): HA 3.685 3.685 4.181 -0.496 RESID 619 (S): C 173.637 173.637 176.931 -3.294 RESID 619 (S): CA 60.665 60.665 62.098 -1.433 RESID 619 (S): CB 63.231 63.231 63.257 -0.026 RESID 619 (S): H 7.506 7.506 8.512 -1.006 RESID 620 (L): N 120.516 120.516 123.808 -3.292 RESID 620 (L): HA 4.006 4.006 4.165 -0.159 RESID 620 (L): C 181.061 181.061 178.195 2.866 RESID 620 (L): CA 58.042 58.042 57.874 0.168 RESID 620 (L): CB 41.536 41.536 42.140 -0.604 RESID 620 (L): H 7.930 7.930 7.338 0.592 RESID 621 (D): N 122.127 122.127 120.089 2.038 RESID 621 (D): HA 4.312 4.312 4.314 -0.002 RESID 621 (D): C 171.744 171.744 179.222 -7.478 RESID 621 (D): CA 57.676 57.676 57.657 0.019 RESID 621 (D): CB 40.301 40.301 40.807 -0.506 RESID 621 (D): H 8.714 8.714 8.584 0.130 RESID 622 (I): N 120.694 120.694 118.773 1.921 RESID 622 (I): HA 3.652 3.652 3.809 -0.157 RESID 622 (I): C 173.704 173.704 177.800 -4.096 RESID 622 (I): CA 65.318 65.318 64.178 1.140 RESID 622 (I): CB 37.012 37.012 37.816 -0.804 RESID 622 (I): H 8.380 8.380 8.087 0.293 RESID 623 (N): N 115.690 115.690 118.113 -2.423 RESID 623 (N): HA 4.423 4.423 4.477 -0.054 RESID 623 (N): C 175.711 175.711 176.553 -0.842 RESID 623 (N): CA 55.665 55.665 55.942 -0.277 RESID 623 (N): CB 39.922 39.922 38.785 1.137 RESID 623 (N): H 7.507 7.507 7.928 -0.421 RESID 624 (K): N 116.857 116.857 118.987 -2.130 RESID 624 (K): HA 4.345 4.345 4.149 0.196 RESID 624 (K): C 174.230 174.230 177.457 -3.227 RESID 624 (K): CA 56.340 56.340 57.327 -0.987 RESID 624 (K): CB 33.664 33.664 33.031 0.633 RESID 624 (K): H 7.640 7.640 7.862 -0.222 RESID 625 (L): N 120.598 120.598 121.415 -0.817 RESID 625 (L): HA 4.356 4.356 4.263 0.093 RESID 625 (L): CA 53.334 53.334 53.929 -0.595 RESID 625 (L): CB 41.274 41.274 41.425 -0.151 RESID 625 (L): H 7.364 7.364 7.277 0.087 RESID 626 (P): HA 4.646 4.646 4.517 0.129 RESID 626 (P): C 172.983 172.983 177.842 -4.859 RESID 626 (P): CA 62.363 62.363 62.458 -0.095 RESID 626 (P): CB 32.472 32.472 32.648 -0.176 RESID 627 (G): N 110.913 110.913 108.815 2.098 RESID 627 (G): C 174.242 174.242 176.388 -2.146 RESID 627 (G): CA 48.589 48.589 47.199 1.390 RESID 627 (G): H 8.964 8.964 8.615 0.349 RESID 628 (E): N 119.239 119.239 121.198 -1.959 RESID 628 (E): HA 4.384 4.384 4.068 0.316 RESID 628 (E): C 172.733 172.733 179.266 -6.533 RESID 628 (E): CA 59.310 59.310 59.883 -0.573 RESID 628 (E): CB 28.840 28.840 29.406 -0.566 RESID 628 (E): H 9.493 9.493 8.756 0.737 RESID 629 (K): N 116.420 116.420 118.605 -2.185 RESID 629 (K): HA 4.665 4.665 4.173 0.492 RESID 629 (K): C 172.340 172.340 178.898 -6.558 RESID 629 (K): CA 55.558 55.558 58.719 -3.161 RESID 629 (K): CB 32.589 32.589 32.142 0.447 RESID 629 (K): H 8.017 8.017 7.781 0.236 RESID 630 (L): N 120.446 120.446 120.745 -0.299 RESID 630 (L): HA 4.116 4.116 4.030 0.086 RESID 630 (L): C 172.942 172.942 178.702 -5.760 RESID 630 (L): CA 57.244 57.244 58.444 -1.200 RESID 630 (L): CB 42.592 42.592 41.776 0.816 RESID 630 (L): H 7.960 7.960 7.283 0.677 RESID 631 (G): N 107.478 107.478 105.146 2.332 RESID 631 (G): C 174.674 174.674 176.625 -1.951 RESID 631 (G): CA 47.719 47.719 47.263 0.456 RESID 631 (G): H 8.126 8.126 8.127 -0.001 RESID 632 (R): N 120.720 120.720 121.277 -0.557 RESID 632 (R): HA 4.024 4.024 4.179 -0.155 RESID 632 (R): C 173.548 173.548 178.722 -5.174 RESID 632 (R): CA 57.325 57.325 59.210 -1.885 RESID 632 (R): CB 28.836 28.836 30.540 -1.704 RESID 632 (R): H 7.701 7.701 7.357 0.344 RESID 633 (V): N 118.875 118.875 119.557 -0.682 RESID 633 (V): HA 3.249 3.249 3.580 -0.331 RESID 633 (V): C 174.956 174.956 177.637 -2.681 RESID 633 (V): CA 66.759 66.759 67.518 -0.759 RESID 633 (V): CB 30.461 30.461 31.837 -1.376 RESID 633 (V): H 6.956 6.956 8.418 -1.462 RESID 634 (V): N 117.257 117.257 117.458 -0.201 RESID 634 (V): HA 2.943 2.943 3.582 -0.639 RESID 634 (V): C 174.441 174.441 177.155 -2.714 RESID 634 (V): CA 67.280 67.280 66.340 0.940 RESID 634 (V): CB 31.065 31.065 30.560 0.505 RESID 634 (V): H 6.967 6.967 8.384 -1.417 RESID 635 (H): N 117.724 117.724 119.659 -1.935 RESID 635 (H): HA 4.263 4.263 4.300 -0.037 RESID 635 (H): C 172.614 172.614 177.660 -5.046 RESID 635 (H): CA 59.873 59.873 58.836 1.037 RESID 635 (H): CB 31.137 31.137 30.212 0.925 RESID 635 (H): H 7.643 7.643 7.555 0.088 RESID 636 (I): N 121.433 121.433 119.251 2.182 RESID 636 (I): HA 3.419 3.419 3.367 0.052 RESID 636 (I): C 173.995 173.995 177.799 -3.804 RESID 636 (I): CA 66.007 66.007 64.824 1.183 RESID 636 (I): CB 38.107 38.107 37.331 0.776 RESID 636 (I): H 8.468 8.468 7.655 0.813 RESID 637 (I): N 117.186 117.186 119.182 -1.996 RESID 637 (I): HA 3.422 3.422 3.538 -0.116 RESID 637 (I): C 173.876 173.876 178.191 -4.315 RESID 637 (I): CA 65.449 65.449 65.929 -0.480 RESID 637 (I): CB 37.358 37.358 37.605 -0.247 RESID 637 (I): H 7.544 7.544 7.497 0.047 RESID 638 (Q): N 115.896 115.896 118.207 -2.311 RESID 638 (Q): HA 3.894 3.894 4.142 -0.248 RESID 638 (Q): C 173.121 173.121 178.358 -5.237 RESID 638 (Q): CA 58.915 58.915 58.385 0.530 RESID 638 (Q): CB 28.260 28.260 28.200 0.061 RESID 638 (Q): H 8.656 8.656 7.869 0.787 RESID 639 (S): N 111.390 111.390 115.688 -4.298 RESID 639 (S): HA 4.151 4.151 4.290 -0.139 RESID 639 (S): C 175.580 175.580 175.593 -0.013 RESID 639 (S): CA 60.556 60.556 60.605 -0.049 RESID 639 (S): CB 63.382 63.382 63.367 0.014 RESID 639 (S): H 8.008 8.008 8.039 -0.031 RESID 640 (R): N 118.599 118.599 119.016 -0.417 RESID 640 (R): HA 4.371 4.371 4.540 -0.169 RESID 640 (R): C 174.712 174.712 174.555 0.157 RESID 640 (R): CA 56.354 56.354 55.191 1.163 RESID 640 (R): CB 32.876 32.876 31.745 1.131 RESID 640 (R): H 7.502 7.502 7.859 -0.357 RESID 641 (E): N 117.907 117.907 121.121 -3.214 RESID 641 (E): HA 4.881 4.881 4.542 0.339 RESID 641 (E): CA 53.274 53.274 53.125 0.149 RESID 641 (E): CB 28.751 28.751 31.253 -2.502 RESID 641 (E): H 7.906 7.906 7.456 0.450 RESID 642 (P): HA 4.429 4.429 4.412 0.017 RESID 642 (P): C 173.467 173.467 177.346 -3.879 RESID 642 (P): CA 64.119 64.119 64.073 0.046 RESID 642 (P): CB 31.794 31.794 32.216 -0.422 RESID 643 (S): N 113.841 113.841 114.165 -0.324 RESID 643 (S): HA 4.423 4.423 4.323 0.100 RESID 643 (S): C 176.436 176.436 174.589 1.847 RESID 643 (S): CA 58.929 58.929 59.752 -0.823 RESID 643 (S): CB 63.473 63.473 63.053 0.420 RESID 643 (S): H 8.307 8.307 8.207 0.100 RESID 644 (L): N 123.432 123.432 121.481 1.951 RESID 644 (L): HA 4.366 4.366 4.499 -0.133 RESID 644 (L): C 173.751 173.751 176.347 -2.596 RESID 644 (L): CA 55.360 55.360 54.494 0.866 RESID 644 (L): CB 41.663 41.663 39.513 2.151 RESID 644 (L): H 7.990 7.990 7.934 0.056 RESID 645 (K): N 122.030 122.030 121.367 0.663 RESID 645 (K): HA 4.208 4.208 4.306 -0.098 RESID 645 (K): C 175.107 175.107 175.392 -0.285 RESID 645 (K): CA 57.102 57.102 56.259 0.843 RESID 645 (K): CB 32.667 32.667 32.520 0.147 RESID 645 (K): H 8.087 8.087 7.921 0.166 RESID 646 (N): N 119.897 119.897 117.291 2.606 RESID 646 (N): HA 4.863 4.863 4.850 0.013 RESID 646 (N): C 176.439 176.439 175.507 0.932 RESID 646 (N): CA 52.888 52.888 52.659 0.229 RESID 646 (N): CB 38.910 38.910 39.857 -0.947 RESID 646 (N): H 8.410 8.410 7.806 0.604 RESID 647 (S): N 116.088 116.088 115.666 0.422 RESID 647 (S): HA 4.426 4.426 4.397 0.029 RESID 647 (S): C 177.489 177.489 174.199 3.290 RESID 647 (S): CA 59.255 59.255 59.054 0.201 RESID 647 (S): CB 63.884 63.884 63.465 0.419 RESID 647 (S): H 8.169 8.169 8.574 -0.405 RESID 648 (N): N 122.226 122.226 120.950 1.276 RESID 648 (N): HA 5.045 5.045 5.064 -0.019 RESID 648 (N): CA 50.791 50.791 50.291 0.500 RESID 648 (N): CB 39.395 39.395 39.649 -0.254 RESID 648 (N): H 8.508 8.508 7.926 0.582 RESID 649 (P): HA 4.437 4.437 4.368 0.069 RESID 649 (P): C 174.842 174.842 176.753 -1.911 RESID 649 (P): CA 64.200 64.200 63.804 0.396 RESID 649 (P): CB 32.345 32.345 32.035 0.310 RESID 650 (D): N 115.531 115.531 117.151 -1.620 RESID 650 (D): HA 4.799 4.799 4.534 0.265 RESID 650 (D): C 176.762 176.762 175.726 1.036 RESID 650 (D): CA 54.082 54.082 54.459 -0.377 RESID 650 (D): CB 42.074 42.074 40.974 1.100 RESID 650 (D): H 8.152 8.152 8.083 0.069 RESID 651 (E): N 118.623 118.623 119.189 -0.566 RESID 651 (E): HA 5.426 5.426 4.478 0.948 RESID 651 (E): C 177.397 177.397 174.656 2.741 RESID 651 (E): CA 55.809 55.809 55.991 -0.182 RESID 651 (E): CB 33.314 33.314 31.329 1.985 RESID 651 (E): H 7.495 7.495 7.696 -0.201 RESID 652 (I): N 123.206 123.206 124.291 -1.085 RESID 652 (I): HA 4.527 4.527 4.382 0.145 RESID 652 (I): C 177.606 177.606 174.394 3.212 RESID 652 (I): CA 59.728 59.728 60.461 -0.733 RESID 652 (I): CB 40.912 40.912 40.640 0.272 RESID 652 (I): H 9.112 9.112 8.220 0.892 RESID 653 (E): N 127.136 127.136 127.648 -0.512 RESID 653 (E): HA 4.797 4.797 4.463 0.334 RESID 653 (E): C 176.279 176.279 175.071 1.208 RESID 653 (E): CA 55.445 55.445 54.897 0.548 RESID 653 (E): CB 31.427 31.427 30.411 1.016 RESID 653 (E): H 8.618 8.618 8.595 0.023 RESID 654 (I): N 125.297 125.297 126.370 -1.073 RESID 654 (I): HA 3.901 3.901 4.125 -0.224 RESID 654 (I): C 178.345 178.345 175.226 3.119 RESID 654 (I): CA 60.670 60.670 59.913 0.757 RESID 654 (I): CB 39.356 39.356 36.961 2.396 RESID 654 (I): H 8.957 8.957 8.350 0.607 RESID 655 (D): N 125.913 125.913 128.705 -2.792 RESID 655 (D): HA 5.236 5.236 4.638 0.598 RESID 655 (D): C 173.152 173.152 175.979 -2.827 RESID 655 (D): CA 51.504 51.504 51.872 -0.368 RESID 655 (D): CB 41.593 41.593 42.431 -0.838 RESID 655 (D): H 8.506 8.506 8.431 0.075 RESID 656 (F): N 122.277 122.277 124.754 -2.477 RESID 656 (F): HA 3.975 3.975 4.325 -0.350 RESID 656 (F): C 174.703 174.703 176.714 -2.011 RESID 656 (F): CA 61.588 61.588 57.921 3.667 RESID 656 (F): CB 38.778 38.778 38.663 0.115 RESID 656 (F): H 9.289 9.289 8.566 0.723 RESID 657 (E): N 114.858 114.858 118.072 -3.214 RESID 657 (E): HA 4.341 4.341 4.149 0.192 RESID 657 (E): C 173.470 173.470 177.839 -4.369 RESID 657 (E): CA 58.309 58.309 58.649 -0.340 RESID 657 (E): CB 30.093 30.093 29.979 0.114 RESID 657 (E): H 8.673 8.673 8.203 0.470 RESID 658 (T): N 106.278 106.278 111.821 -5.543 RESID 658 (T): HA 4.519 4.519 4.403 0.116 RESID 658 (T): C 176.322 176.322 174.985 1.337 RESID 658 (T): CA 61.351 61.351 62.163 -0.812 RESID 658 (T): CB 69.766 69.766 70.204 -0.438 RESID 658 (T): H 7.525 7.525 7.625 -0.100 RESID 659 (L): N 121.640 121.640 124.157 -2.517 RESID 659 (L): HA 4.380 4.380 4.272 0.108 RESID 659 (L): C 174.995 174.995 176.664 -1.669 RESID 659 (L): CA 54.489 54.489 55.714 -1.225 RESID 659 (L): CB 43.383 43.383 42.653 0.730 RESID 659 (L): H 6.672 6.672 7.896 -1.224 RESID 660 (K): N 123.396 123.396 122.460 0.936 RESID 660 (K): HA 4.457 4.457 4.558 -0.101 RESID 660 (K): CA 55.679 55.679 54.505 1.174 RESID 660 (K): CB 31.727 31.727 32.943 -1.216 RESID 660 (K): H 10.024 10.024 8.502 1.522 RESID 661 (P): HA 4.183 4.183 4.338 -0.155 RESID 661 (P): C 172.798 172.798 178.984 -6.186 RESID 661 (P): CA 66.160 66.160 65.606 0.554 RESID 661 (P): CB 32.020 32.020 31.925 0.095 RESID 662 (S): N 110.281 110.281 114.237 -3.956 RESID 662 (S): HA 4.310 4.310 4.097 0.213 RESID 662 (S): C 173.679 173.679 176.354 -2.675 RESID 662 (S): CA 60.823 60.823 61.985 -1.162 RESID 662 (S): CB 61.735 61.735 62.943 -1.208 RESID 662 (S): H 8.581 8.581 8.387 0.194 RESID 663 (T): N 122.407 122.407 117.514 4.893 RESID 663 (T): HA 3.790 3.790 4.022 -0.232 RESID 663 (T): C 175.149 175.149 175.956 -0.807 RESID 663 (T): CA 65.916 65.916 65.461 0.455 RESID 663 (T): CB 67.230 67.230 68.287 -1.057 RESID 663 (T): H 7.373 7.373 7.921 -0.548 RESID 664 (L): N 120.971 120.971 121.857 -0.886 RESID 664 (L): HA 3.801 3.801 3.785 0.016 RESID 664 (L): C 172.376 172.376 178.609 -6.233 RESID 664 (L): CA 58.590 58.590 58.327 0.263 RESID 664 (L): CB 40.907 40.907 41.395 -0.488 RESID 664 (L): H 8.043 8.043 7.684 0.359 RESID 665 (R): N 115.708 115.708 118.629 -2.921 RESID 665 (R): HA 4.208 4.208 3.900 0.308 RESID 665 (R): C 172.535 172.535 178.587 -6.052 RESID 665 (R): CA 57.483 57.483 59.108 -1.625 RESID 665 (R): CB 28.990 28.990 30.037 -1.046 RESID 665 (R): H 8.357 8.357 8.236 0.121 RESID 666 (E): N 122.889 122.889 120.106 2.783 RESID 666 (E): HA 4.205 4.205 4.041 0.164 RESID 666 (E): C 181.636 181.636 178.975 2.661 RESID 666 (E): CA 59.678 59.678 59.656 0.022 RESID 666 (E): CB 28.825 28.825 29.455 -0.630 RESID 666 (E): H 7.921 7.921 7.581 0.340 RESID 667 (L): N 119.805 119.805 119.003 0.802 RESID 667 (L): HA 4.126 4.126 3.899 0.227 RESID 667 (L): C 173.545 173.545 178.806 -5.261 RESID 667 (L): CA 58.106 58.106 57.843 0.263 RESID 667 (L): CB 43.071 43.071 41.451 1.620 RESID 667 (L): H 8.534 8.534 7.760 0.774 RESID 668 (E): N 120.485 120.485 119.431 1.054 RESID 668 (E): HA 3.807 3.807 3.929 -0.122 RESID 668 (E): C 172.719 172.719 179.324 -6.605 RESID 668 (E): CA 59.944 59.944 59.637 0.307 RESID 668 (E): CB 30.176 30.176 29.294 0.882 RESID 668 (E): H 8.697 8.697 7.698 0.999 RESID 669 (R): N 120.405 120.405 118.246 2.159 RESID 669 (R): HA 4.020 4.020 4.180 -0.160 RESID 669 (R): C 172.129 172.129 179.238 -7.109 RESID 669 (R): CA 59.942 59.942 58.798 1.144 RESID 669 (R): CB 30.338 30.338 30.309 0.028 RESID 669 (R): H 8.214 8.214 7.745 0.469 RESID 670 (Y): N 120.203 120.203 119.763 0.440 RESID 670 (Y): HA 4.350 4.350 4.374 -0.024 RESID 670 (Y): C 172.860 172.860 178.392 -5.532 RESID 670 (Y): CA 61.338 61.338 60.915 0.423 RESID 670 (Y): CB 38.272 38.272 38.483 -0.211 RESID 670 (Y): H 8.041 8.041 8.055 -0.014 RESID 671 (V): N 121.488 121.488 119.605 1.883 RESID 671 (V): HA 3.144 3.144 3.862 -0.718 RESID 671 (V): C 173.325 173.325 177.619 -4.294 RESID 671 (V): CA 67.488 67.488 65.180 2.308 RESID 671 (V): CB 31.439 31.439 31.644 -0.205 RESID 671 (V): H 9.235 9.235 8.484 0.751 RESID 672 (T): N 115.337 115.337 115.585 -0.248 RESID 672 (T): HA 3.784 3.784 4.002 -0.218 RESID 672 (T): C 174.742 174.742 176.083 -1.341 RESID 672 (T): CA 66.890 66.890 66.743 0.147 RESID 672 (T): CB 68.445 68.445 68.402 0.043 RESID 672 (T): H 8.461 8.461 8.329 0.132 RESID 673 (S): N 116.636 116.636 115.206 1.430 RESID 673 (S): HA 4.245 4.245 4.267 -0.022 RESID 673 (S): C 175.306 175.306 175.914 -0.608 RESID 673 (S): CA 61.461 61.461 61.106 0.354 RESID 673 (S): CB 62.786 62.786 63.191 -0.405 RESID 673 (S): H 7.573 7.573 7.755 -0.182 RESID 674 (C): N 118.474 118.474 119.845 -1.371 RESID 674 (C): HA 4.181 4.181 4.331 -0.150 RESID 674 (C): C 175.008 175.008 176.499 -1.491 RESID 674 (C): CA 62.201 62.201 60.733 1.468 RESID 674 (C): CB 27.964 27.964 27.938 0.026 RESID 674 (C): H 7.516 7.516 7.522 -0.006 RESID 675 (L): N 118.335 118.335 118.210 0.125 RESID 675 (L): HA 4.318 4.318 4.199 0.119 RESID 675 (L): C 174.067 174.067 176.258 -2.191 RESID 675 (L): CA 55.465 55.465 56.440 -0.975 RESID 675 (L): CB 42.618 42.618 42.734 -0.117 RESID 675 (L): H 7.687 7.687 8.285 -0.598 RESID 676 (R): N 119.371 119.371 117.172 2.199 RESID 676 (R): HA 4.282 4.282 4.079 0.203 RESID 676 (R): C 175.345 175.345 175.307 0.038 RESID 676 (R): CA 56.452 56.452 57.275 -0.823 RESID 676 (R): CB 30.221 30.221 27.269 2.952 RESID 676 (R): H 7.814 7.814 7.896 -0.082 RESID 677 (K): N 121.697 121.697 120.584 1.113 RESID 677 (K): HA 4.278 4.278 4.372 -0.094 RESID 677 (K): C 174.921 174.921 176.701 -1.780 RESID 677 (K): CA 56.387 56.387 56.467 -0.080 RESID 677 (K): CB 32.960 32.960 34.320 -1.360 RESID 677 (K): H 8.054 8.054 8.126 -0.072 N HA C CA CB H RESID 602 (E): 2.452 0.187 -0.505 -0.751 1.381 0.072 RESID 603 (E): 4.945 -0.078 -0.932 0.285 0.185 0.333 RESID 604 (E): 3.569 -0.282 -2.715 0.653 -0.365 0.234 RESID 605 (D): 1.395 0.029 -2.677 -0.678 -0.251 0.131 RESID 606 (K): -0.282 -0.081 -0.838 0.206 0.033 -0.163 RESID 607 (C): 0.973 0.054 3.051 -0.063 1.236 0.302 RESID 608 (K): -2.779 -0.014 ----- 1.517 0.604 0.289 RESID 609 (P): ----- -0.129 -1.730 0.609 0.021 ----- RESID 610 (M): 1.827 -0.001 -1.169 1.928 2.989 0.327 RESID 611 (S): 0.179 0.155 0.471 -1.355 1.073 0.390 RESID 612 (Y): 1.773 -0.414 -3.439 3.005 0.636 0.656 RESID 613 (E): -3.969 -0.229 2.944 -0.147 -0.120 0.412 RESID 614 (E): 2.341 -0.076 -7.208 0.763 1.276 -0.752 RESID 615 (K): 1.578 -0.465 -4.847 1.743 1.059 0.573 RESID 616 (R): -0.365 -0.613 -5.758 0.198 0.272 -0.271 RESID 617 (Q): -1.054 -0.465 -3.162 -0.167 0.016 0.402 RESID 618 (L): -0.559 0.158 -5.006 -0.327 -0.582 0.061 RESID 619 (S): -3.963 -0.496 -3.294 -1.433 -0.026 -1.006 RESID 620 (L): -3.292 -0.159 2.866 0.168 -0.604 0.592 RESID 621 (D): 2.038 -0.002 -7.478 0.019 -0.506 0.130 RESID 622 (I): 1.921 -0.157 -4.096 1.140 -0.804 0.293 RESID 623 (N): -2.423 -0.054 -0.842 -0.277 1.137 -0.421 RESID 624 (K): -2.130 0.196 -3.227 -0.987 0.633 -0.222 RESID 625 (L): -0.817 0.093 ----- -0.595 -0.151 0.087 RESID 626 (P): ----- 0.129 -4.859 -0.095 -0.176 ----- RESID 627 (G): 2.098 ----- -2.146 1.390 ----- 0.349 RESID 628 (E): -1.959 0.316 -6.533 -0.573 -0.566 0.737 RESID 629 (K): -2.185 0.492 -6.558 -3.161 0.447 0.236 RESID 630 (L): -0.299 0.086 -5.760 -1.200 0.816 0.677 RESID 631 (G): 2.332 ----- -1.951 0.456 ----- -0.001 RESID 632 (R): -0.557 -0.155 -5.174 -1.885 -1.704 0.344 RESID 633 (V): -0.682 -0.331 -2.681 -0.759 -1.376 -1.462 RESID 634 (V): -0.201 -0.639 -2.714 0.940 0.505 -1.417 RESID 635 (H): -1.935 -0.037 -5.046 1.037 0.925 0.088 RESID 636 (I): 2.182 0.052 -3.804 1.183 0.776 0.813 RESID 637 (I): -1.996 -0.116 -4.315 -0.480 -0.247 0.047 RESID 638 (Q): -2.311 -0.248 -5.237 0.530 0.061 0.787 RESID 639 (S): -4.298 -0.139 -0.013 -0.049 0.014 -0.031 RESID 640 (R): -0.417 -0.169 0.157 1.163 1.131 -0.357 RESID 641 (E): -3.214 0.339 ----- 0.149 -2.502 0.450 RESID 642 (P): ----- 0.017 -3.879 0.046 -0.422 ----- RESID 643 (S): -0.324 0.100 1.847 -0.823 0.420 0.100 RESID 644 (L): 1.951 -0.133 -2.596 0.866 2.151 0.056 RESID 645 (K): 0.663 -0.098 -0.285 0.843 0.147 0.166 RESID 646 (N): 2.606 0.013 0.932 0.229 -0.947 0.604 RESID 647 (S): 0.422 0.029 3.290 0.201 0.419 -0.405 RESID 648 (N): 1.276 -0.019 ----- 0.500 -0.254 0.582 RESID 649 (P): ----- 0.069 -1.911 0.396 0.310 ----- RESID 650 (D): -1.620 0.265 1.036 -0.377 1.100 0.069 RESID 651 (E): -0.566 0.948 2.741 -0.182 1.985 -0.201 RESID 652 (I): -1.085 0.145 3.212 -0.733 0.272 0.892 RESID 653 (E): -0.512 0.334 1.208 0.548 1.016 0.023 RESID 654 (I): -1.073 -0.224 3.119 0.757 2.396 0.607 RESID 655 (D): -2.792 0.598 -2.827 -0.368 -0.838 0.075 RESID 656 (F): -2.477 -0.350 -2.011 3.667 0.115 0.723 RESID 657 (E): -3.214 0.192 -4.369 -0.340 0.114 0.470 RESID 658 (T): -5.543 0.116 1.337 -0.812 -0.438 -0.100 RESID 659 (L): -2.517 0.108 -1.669 -1.225 0.730 -1.224 RESID 660 (K): 0.936 -0.101 ----- 1.174 -1.216 1.522 RESID 661 (P): ----- -0.155 -6.186 0.554 0.095 ----- RESID 662 (S): -3.956 0.213 -2.675 -1.162 -1.208 0.194 RESID 663 (T): 4.893 -0.232 -0.807 0.455 -1.057 -0.548 RESID 664 (L): -0.886 0.016 -6.233 0.263 -0.488 0.359 RESID 665 (R): -2.921 0.308 -6.052 -1.625 -1.046 0.121 RESID 666 (E): 2.783 0.164 2.661 0.022 -0.630 0.340 RESID 667 (L): 0.802 0.227 -5.261 0.263 1.620 0.774 RESID 668 (E): 1.054 -0.122 -6.605 0.307 0.882 0.999 RESID 669 (R): 2.159 -0.160 -7.109 1.144 0.028 0.469 RESID 670 (Y): 0.440 -0.024 -5.532 0.423 -0.211 -0.014 RESID 671 (V): 1.883 -0.718 -4.294 2.308 -0.205 0.751 RESID 672 (T): -0.248 -0.218 -1.341 0.147 0.043 0.132 RESID 673 (S): 1.430 -0.022 -0.608 0.354 -0.405 -0.182 RESID 674 (C): -1.371 -0.150 -1.491 1.468 0.026 -0.006 RESID 675 (L): 0.125 0.119 -2.191 -0.975 -0.117 -0.598 RESID 676 (R): 2.199 0.203 0.038 -0.823 2.952 -0.082 RESID 677 (K): 1.113 -0.094 -1.780 -0.080 -1.360 -0.072 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 72 Average Difference: 0.177 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 77 Average Difference: 0.012 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 3.731 ppm Count: 72 Average Difference: 2.217 +/- 3.022 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 77 Average Difference: -0.144 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 75 Average Difference: -0.174 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 72 Average Difference: -0.152 +/- 0.530 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 119.235 -2.677 RESID 601 (S): HA 4.451 4.451 4.534 -0.083 RESID 601 (S): C 176.730 176.730 174.034 2.696 RESID 601 (S): CA 58.451 58.451 57.933 0.518 RESID 601 (S): CB 63.953 63.953 63.991 -0.038 RESID 601 (S): H 8.359 8.359 8.405 -0.046 RESID 602 (E): N 122.906 122.906 120.227 2.679 RESID 602 (E): HA 4.326 4.326 4.150 0.176 RESID 602 (E): C 174.634 174.634 175.434 -0.800 RESID 602 (E): CA 56.850 56.850 57.214 -0.364 RESID 602 (E): CB 30.233 30.233 29.059 1.174 RESID 602 (E): H 8.508 8.508 8.851 -0.343 RESID 603 (E): N 121.247 121.247 116.854 4.393 RESID 603 (E): HA 4.239 4.239 4.292 -0.053 RESID 603 (E): C 174.165 174.165 175.905 -1.740 RESID 603 (E): CA 56.889 56.889 56.876 0.013 RESID 603 (E): CB 30.194 30.194 30.421 -0.227 RESID 603 (E): H 8.380 8.380 8.176 0.204 RESID 604 (E): N 121.990 121.990 119.295 2.695 RESID 604 (E): HA 4.179 4.179 4.106 0.073 RESID 604 (E): C 174.400 174.400 178.079 -3.679 RESID 604 (E): CA 57.653 57.653 58.887 -1.234 RESID 604 (E): CB 30.122 30.122 29.419 0.703 RESID 604 (E): H 8.428 8.428 8.337 0.091 RESID 605 (D): N 120.083 120.083 118.722 1.361 RESID 605 (D): HA 4.544 4.544 4.499 0.045 RESID 605 (D): C 174.523 174.523 176.884 -2.361 RESID 605 (D): CA 54.877 54.877 55.293 -0.416 RESID 605 (D): CB 40.810 40.810 40.839 -0.029 RESID 605 (D): H 8.423 8.423 8.274 0.149 RESID 606 (K): N 120.570 120.570 120.440 0.130 RESID 606 (K): HA 4.270 4.270 4.363 -0.093 RESID 606 (K): C 174.801 174.801 175.822 -1.021 RESID 606 (K): CA 56.528 56.528 55.095 1.433 RESID 606 (K): CB 32.579 32.579 31.592 0.987 RESID 606 (K): H 8.060 8.060 8.121 -0.061 RESID 607 (C): N 118.438 118.438 118.841 -0.403 RESID 607 (C): HA 4.369 4.369 4.285 0.084 RESID 607 (C): C 177.603 177.603 174.979 2.624 RESID 607 (C): CA 58.242 58.242 59.582 -1.340 RESID 607 (C): CB 27.989 27.989 28.361 -0.372 RESID 607 (C): H 8.061 8.061 7.345 0.716 RESID 608 (K): N 125.690 125.690 128.189 -2.499 RESID 608 (K): HA 4.551 4.551 4.557 -0.006 RESID 608 (K): CA 54.516 54.516 53.236 1.280 RESID 608 (K): CB 32.766 32.766 31.932 0.834 RESID 608 (K): H 8.378 8.378 8.143 0.235 RESID 609 (P): HA 4.335 4.335 4.495 -0.160 RESID 609 (P): C 174.437 174.437 176.152 -1.715 RESID 609 (P): CA 63.188 63.188 62.869 0.319 RESID 609 (P): CB 32.229 32.229 32.330 -0.101 RESID 610 (M): N 122.149 122.149 119.433 2.716 RESID 610 (M): HA 4.646 4.646 4.694 -0.048 RESID 610 (M): C 174.456 174.456 175.371 -0.915 RESID 610 (M): CA 56.029 56.029 54.313 1.716 RESID 610 (M): CB 35.912 35.912 35.029 0.883 RESID 610 (M): H 8.627 8.627 8.128 0.499 RESID 611 (S): N 119.481 119.481 117.187 2.294 RESID 611 (S): HA 4.541 4.541 4.481 0.060 RESID 611 (S): C 176.345 176.345 175.827 0.518 RESID 611 (S): CA 56.944 56.944 55.864 1.080 RESID 611 (S): CB 65.731 65.731 64.564 1.167 RESID 611 (S): H 9.160 9.160 8.441 0.719 RESID 612 (Y): N 122.531 122.531 121.534 0.997 RESID 612 (Y): HA 3.982 3.982 4.235 -0.253 RESID 612 (Y): C 174.330 174.330 177.423 -3.093 RESID 612 (Y): CA 63.048 63.048 60.102 2.946 RESID 612 (Y): CB 38.093 38.093 37.259 0.834 RESID 612 (Y): H 9.159 9.159 8.653 0.506 RESID 613 (E): N 117.236 117.236 120.519 -3.283 RESID 613 (E): HA 3.838 3.838 4.042 -0.204 RESID 613 (E): C 181.728 181.728 179.148 2.580 RESID 613 (E): CA 59.956 59.956 60.288 -0.332 RESID 613 (E): CB 28.780 28.780 28.981 -0.201 RESID 613 (E): H 8.797 8.797 8.220 0.577 RESID 614 (E): N 120.018 120.018 117.321 2.697 RESID 614 (E): HA 3.970 3.970 4.020 -0.050 RESID 614 (E): C 171.923 171.923 178.997 -7.074 RESID 614 (E): CA 59.598 59.598 58.976 0.622 RESID 614 (E): CB 30.452 30.452 29.293 1.159 RESID 614 (E): H 7.784 7.784 8.158 -0.374 RESID 615 (K): N 121.211 121.211 119.511 1.700 RESID 615 (K): HA 3.683 3.683 3.943 -0.260 RESID 615 (K): C 174.044 174.044 178.848 -4.804 RESID 615 (K): CA 60.233 60.233 59.932 0.301 RESID 615 (K): CB 33.466 33.466 32.535 0.931 RESID 615 (K): H 8.097 8.097 7.948 0.149 RESID 616 (R): N 119.207 119.207 119.021 0.186 RESID 616 (R): HA 3.430 3.430 4.057 -0.627 RESID 616 (R): C 173.133 173.133 178.760 -5.627 RESID 616 (R): CA 59.140 59.140 58.864 0.276 RESID 616 (R): CB 29.621 29.621 29.338 0.283 RESID 616 (R): H 8.440 8.440 8.596 -0.156 RESID 617 (Q): N 118.793 118.793 119.112 -0.319 RESID 617 (Q): HA 3.727 3.727 4.206 -0.479 RESID 617 (Q): C 174.511 174.511 178.119 -3.608 RESID 617 (Q): CA 58.147 58.147 58.279 -0.132 RESID 617 (Q): CB 28.205 28.205 28.141 0.064 RESID 617 (Q): H 8.056 8.056 7.692 0.364 RESID 618 (L): N 120.233 120.233 120.352 -0.119 RESID 618 (L): HA 4.184 4.184 4.077 0.107 RESID 618 (L): C 173.723 173.723 178.936 -5.213 RESID 618 (L): CA 57.754 57.754 57.744 0.010 RESID 618 (L): CB 41.135 41.135 41.377 -0.242 RESID 618 (L): H 7.656 7.656 8.020 -0.364 RESID 619 (S): N 111.701 111.701 115.060 -3.359 RESID 619 (S): HA 3.685 3.685 4.181 -0.496 RESID 619 (S): C 173.637 173.637 177.088 -3.451 RESID 619 (S): CA 60.665 60.665 61.823 -1.158 RESID 619 (S): CB 63.231 63.231 63.185 0.045 RESID 619 (S): H 7.506 7.506 7.921 -0.415 RESID 620 (L): N 120.516 120.516 121.958 -1.442 RESID 620 (L): HA 4.006 4.006 4.122 -0.116 RESID 620 (L): C 181.061 181.061 177.979 3.082 RESID 620 (L): CA 58.042 58.042 58.044 -0.001 RESID 620 (L): CB 41.536 41.536 42.148 -0.612 RESID 620 (L): H 7.930 7.930 7.343 0.587 RESID 621 (D): N 122.127 122.127 119.208 2.919 RESID 621 (D): HA 4.312 4.312 4.312 -0.000 RESID 621 (D): C 171.744 171.744 178.709 -6.965 RESID 621 (D): CA 57.676 57.676 57.413 0.263 RESID 621 (D): CB 40.301 40.301 40.788 -0.487 RESID 621 (D): H 8.714 8.714 8.298 0.416 RESID 622 (I): N 120.694 120.694 119.205 1.489 RESID 622 (I): HA 3.652 3.652 3.735 -0.083 RESID 622 (I): C 173.704 173.704 177.921 -4.217 RESID 622 (I): CA 65.318 65.318 64.829 0.489 RESID 622 (I): CB 37.012 37.012 37.772 -0.760 RESID 622 (I): H 8.380 8.380 8.120 0.260 RESID 623 (N): N 115.690 115.690 117.307 -1.617 RESID 623 (N): HA 4.423 4.423 4.482 -0.059 RESID 623 (N): C 175.711 175.711 176.469 -0.758 RESID 623 (N): CA 55.665 55.665 55.784 -0.119 RESID 623 (N): CB 39.922 39.922 38.767 1.155 RESID 623 (N): H 7.507 7.507 7.758 -0.251 RESID 624 (K): N 116.857 116.857 118.686 -1.829 RESID 624 (K): HA 4.345 4.345 4.157 0.188 RESID 624 (K): C 174.230 174.230 177.521 -3.291 RESID 624 (K): CA 56.340 56.340 57.473 -1.133 RESID 624 (K): CB 33.664 33.664 32.963 0.701 RESID 624 (K): H 7.640 7.640 7.812 -0.172 RESID 625 (L): N 120.598 120.598 121.139 -0.541 RESID 625 (L): HA 4.356 4.356 4.348 0.008 RESID 625 (L): CA 53.334 53.334 53.147 0.187 RESID 625 (L): CB 41.274 41.274 40.590 0.684 RESID 625 (L): H 7.364 7.364 7.450 -0.086 RESID 626 (P): HA 4.646 4.646 4.521 0.125 RESID 626 (P): C 172.983 172.983 177.813 -4.830 RESID 626 (P): CA 62.363 62.363 62.413 -0.050 RESID 626 (P): CB 32.472 32.472 32.733 -0.260 RESID 627 (G): N 110.913 110.913 109.228 1.685 RESID 627 (G): C 174.242 174.242 176.422 -2.180 RESID 627 (G): CA 48.589 48.589 47.256 1.333 RESID 627 (G): H 8.964 8.964 8.645 0.319 RESID 628 (E): N 119.239 119.239 121.383 -2.144 RESID 628 (E): HA 4.384 4.384 4.084 0.300 RESID 628 (E): C 172.733 172.733 179.151 -6.418 RESID 628 (E): CA 59.310 59.310 60.050 -0.740 RESID 628 (E): CB 28.840 28.840 29.396 -0.556 RESID 628 (E): H 9.493 9.493 8.786 0.707 RESID 629 (K): N 116.420 116.420 118.987 -2.567 RESID 629 (K): HA 4.665 4.665 4.173 0.492 RESID 629 (K): C 172.340 172.340 178.852 -6.512 RESID 629 (K): CA 55.558 55.558 58.157 -2.599 RESID 629 (K): CB 32.589 32.589 32.154 0.435 RESID 629 (K): H 8.017 8.017 7.566 0.451 RESID 630 (L): N 120.446 120.446 120.556 -0.110 RESID 630 (L): HA 4.116 4.116 4.083 0.033 RESID 630 (L): C 172.942 172.942 178.449 -5.507 RESID 630 (L): CA 57.244 57.244 57.830 -0.586 RESID 630 (L): CB 42.592 42.592 41.913 0.679 RESID 630 (L): H 7.960 7.960 7.859 0.101 RESID 631 (G): N 107.478 107.478 106.561 0.917 RESID 631 (G): C 174.674 174.674 176.310 -1.636 RESID 631 (G): CA 47.719 47.719 47.315 0.404 RESID 631 (G): H 8.126 8.126 8.901 -0.775 RESID 632 (R): N 120.720 120.720 121.146 -0.426 RESID 632 (R): HA 4.024 4.024 4.262 -0.238 RESID 632 (R): C 173.548 173.548 178.762 -5.214 RESID 632 (R): CA 57.325 57.325 59.037 -1.712 RESID 632 (R): CB 28.836 28.836 30.336 -1.500 RESID 632 (R): H 7.701 7.701 7.532 0.169 RESID 633 (V): N 118.875 118.875 120.043 -1.168 RESID 633 (V): HA 3.249 3.249 3.611 -0.362 RESID 633 (V): C 174.956 174.956 177.903 -2.947 RESID 633 (V): CA 66.759 66.759 65.885 0.874 RESID 633 (V): CB 30.461 30.461 31.382 -0.921 RESID 633 (V): H 6.956 6.956 7.430 -0.474 RESID 634 (V): N 117.257 117.257 119.135 -1.878 RESID 634 (V): HA 2.943 2.943 3.527 -0.584 RESID 634 (V): C 174.441 174.441 177.008 -2.567 RESID 634 (V): CA 67.280 67.280 66.269 1.011 RESID 634 (V): CB 31.065 31.065 31.769 -0.704 RESID 634 (V): H 6.967 6.967 8.114 -1.147 RESID 635 (H): N 117.724 117.724 118.302 -0.578 RESID 635 (H): HA 4.263 4.263 4.413 -0.150 RESID 635 (H): C 172.614 172.614 177.817 -5.203 RESID 635 (H): CA 59.873 59.873 60.117 -0.244 RESID 635 (H): CB 31.137 31.137 29.715 1.422 RESID 635 (H): H 7.643 7.643 7.540 0.103 RESID 636 (I): N 121.433 121.433 119.645 1.788 RESID 636 (I): HA 3.419 3.419 3.611 -0.192 RESID 636 (I): C 173.995 173.995 177.517 -3.522 RESID 636 (I): CA 66.007 66.007 64.979 1.028 RESID 636 (I): CB 38.107 38.107 37.350 0.756 RESID 636 (I): H 8.468 8.468 7.854 0.614 RESID 637 (I): N 117.186 117.186 119.865 -2.679 RESID 637 (I): HA 3.422 3.422 3.625 -0.203 RESID 637 (I): C 173.876 173.876 177.860 -3.984 RESID 637 (I): CA 65.449 65.449 66.210 -0.761 RESID 637 (I): CB 37.358 37.358 37.543 -0.185 RESID 637 (I): H 7.544 7.544 7.546 -0.002 RESID 638 (Q): N 115.896 115.896 116.394 -0.498 RESID 638 (Q): HA 3.894 3.894 4.052 -0.158 RESID 638 (Q): C 173.121 173.121 177.100 -3.979 RESID 638 (Q): CA 58.915 58.915 58.169 0.746 RESID 638 (Q): CB 28.260 28.260 28.156 0.104 RESID 638 (Q): H 8.656 8.656 8.065 0.591 RESID 639 (S): N 111.390 111.390 115.597 -4.207 RESID 639 (S): HA 4.151 4.151 4.409 -0.258 RESID 639 (S): C 175.580 175.580 176.300 -0.720 RESID 639 (S): CA 60.556 60.556 60.094 0.462 RESID 639 (S): CB 63.382 63.382 63.490 -0.108 RESID 639 (S): H 8.008 8.008 7.740 0.268 RESID 640 (R): N 118.599 118.599 119.888 -1.289 RESID 640 (R): HA 4.371 4.371 4.343 0.028 RESID 640 (R): C 174.712 174.712 177.342 -2.630 RESID 640 (R): CA 56.354 56.354 57.010 -0.656 RESID 640 (R): CB 32.876 32.876 30.912 1.964 RESID 640 (R): H 7.502 7.502 8.147 -0.645 RESID 641 (E): N 117.907 117.907 119.850 -1.943 RESID 641 (E): HA 4.881 4.881 4.599 0.282 RESID 641 (E): CA 53.274 53.274 53.029 0.245 RESID 641 (E): CB 28.751 28.751 30.184 -1.433 RESID 641 (E): H 7.906 7.906 8.109 -0.203 RESID 642 (P): HA 4.429 4.429 4.326 0.103 RESID 642 (P): C 173.467 173.467 178.245 -4.778 RESID 642 (P): CA 64.119 64.119 64.623 -0.504 RESID 642 (P): CB 31.794 31.794 32.374 -0.581 RESID 643 (S): N 113.841 113.841 115.195 -1.354 RESID 643 (S): HA 4.423 4.423 4.253 0.170 RESID 643 (S): C 176.436 176.436 175.741 0.695 RESID 643 (S): CA 58.929 58.929 60.947 -2.018 RESID 643 (S): CB 63.473 63.473 62.809 0.664 RESID 643 (S): H 8.307 8.307 8.551 -0.244 RESID 644 (L): N 123.432 123.432 122.431 1.001 RESID 644 (L): HA 4.366 4.366 4.475 -0.109 RESID 644 (L): C 173.751 173.751 176.127 -2.376 RESID 644 (L): CA 55.360 55.360 53.657 1.703 RESID 644 (L): CB 41.663 41.663 39.871 1.792 RESID 644 (L): H 7.990 7.990 8.233 -0.243 RESID 645 (K): N 122.030 122.030 121.181 0.849 RESID 645 (K): HA 4.208 4.208 4.259 -0.051 RESID 645 (K): C 175.107 175.107 176.781 -1.674 RESID 645 (K): CA 57.102 57.102 56.833 0.270 RESID 645 (K): CB 32.667 32.667 33.248 -0.581 RESID 645 (K): H 8.087 8.087 7.632 0.455 RESID 646 (N): N 119.897 119.897 115.148 4.749 RESID 646 (N): HA 4.863 4.863 4.583 0.280 RESID 646 (N): C 176.439 176.439 174.959 1.480 RESID 646 (N): CA 52.888 52.888 53.892 -1.004 RESID 646 (N): CB 38.910 38.910 38.897 0.013 RESID 646 (N): H 8.410 8.410 8.098 0.312 RESID 647 (S): N 116.088 116.088 115.209 0.879 RESID 647 (S): HA 4.426 4.426 4.433 -0.007 RESID 647 (S): C 177.489 177.489 173.654 3.835 RESID 647 (S): CA 59.255 59.255 58.789 0.466 RESID 647 (S): CB 63.884 63.884 63.685 0.199 RESID 647 (S): H 8.169 8.169 8.487 -0.318 RESID 648 (N): N 122.226 122.226 120.906 1.320 RESID 648 (N): HA 5.045 5.045 5.121 -0.076 RESID 648 (N): CA 50.791 50.791 50.214 0.577 RESID 648 (N): CB 39.395 39.395 39.591 -0.196 RESID 648 (N): H 8.508 8.508 7.981 0.527 RESID 649 (P): HA 4.437 4.437 4.387 0.050 RESID 649 (P): C 174.842 174.842 176.401 -1.559 RESID 649 (P): CA 64.200 64.200 63.748 0.452 RESID 649 (P): CB 32.345 32.345 32.049 0.296 RESID 650 (D): N 115.531 115.531 117.128 -1.597 RESID 650 (D): HA 4.799 4.799 4.486 0.313 RESID 650 (D): C 176.762 176.762 175.667 1.095 RESID 650 (D): CA 54.082 54.082 54.380 -0.298 RESID 650 (D): CB 42.074 42.074 40.677 1.397 RESID 650 (D): H 8.152 8.152 8.062 0.090 RESID 651 (E): N 118.623 118.623 118.960 -0.337 RESID 651 (E): HA 5.426 5.426 4.492 0.934 RESID 651 (E): C 177.397 177.397 174.487 2.910 RESID 651 (E): CA 55.809 55.809 55.738 0.071 RESID 651 (E): CB 33.314 33.314 32.053 1.261 RESID 651 (E): H 7.495 7.495 7.644 -0.149 RESID 652 (I): N 123.206 123.206 123.458 -0.252 RESID 652 (I): HA 4.527 4.527 4.414 0.113 RESID 652 (I): C 177.606 177.606 174.091 3.515 RESID 652 (I): CA 59.728 59.728 60.453 -0.725 RESID 652 (I): CB 40.912 40.912 41.272 -0.360 RESID 652 (I): H 9.112 9.112 8.306 0.806 RESID 653 (E): N 127.136 127.136 127.238 -0.102 RESID 653 (E): HA 4.797 4.797 4.474 0.323 RESID 653 (E): C 176.279 176.279 175.383 0.896 RESID 653 (E): CA 55.445 55.445 55.164 0.281 RESID 653 (E): CB 31.427 31.427 30.230 1.197 RESID 653 (E): H 8.618 8.618 8.581 0.037 RESID 654 (I): N 125.297 125.297 126.504 -1.207 RESID 654 (I): HA 3.901 3.901 4.143 -0.242 RESID 654 (I): C 178.345 178.345 174.843 3.502 RESID 654 (I): CA 60.670 60.670 60.767 -0.097 RESID 654 (I): CB 39.356 39.356 38.179 1.177 RESID 654 (I): H 8.957 8.957 8.354 0.603 RESID 655 (D): N 125.913 125.913 128.593 -2.680 RESID 655 (D): HA 5.236 5.236 4.681 0.555 RESID 655 (D): C 173.152 173.152 176.283 -3.131 RESID 655 (D): CA 51.504 51.504 51.782 -0.278 RESID 655 (D): CB 41.593 41.593 41.581 0.012 RESID 655 (D): H 8.506 8.506 8.437 0.069 RESID 656 (F): N 122.277 122.277 124.509 -2.232 RESID 656 (F): HA 3.975 3.975 4.299 -0.324 RESID 656 (F): C 174.703 174.703 176.868 -2.165 RESID 656 (F): CA 61.588 61.588 58.000 3.588 RESID 656 (F): CB 38.778 38.778 38.506 0.272 RESID 656 (F): H 9.289 9.289 8.566 0.723 RESID 657 (E): N 114.858 114.858 118.123 -3.265 RESID 657 (E): HA 4.341 4.341 4.159 0.182 RESID 657 (E): C 173.470 173.470 177.913 -4.443 RESID 657 (E): CA 58.309 58.309 58.774 -0.465 RESID 657 (E): CB 30.093 30.093 30.066 0.028 RESID 657 (E): H 8.673 8.673 8.201 0.472 RESID 658 (T): N 106.278 106.278 111.969 -5.691 RESID 658 (T): HA 4.519 4.519 4.449 0.070 RESID 658 (T): C 176.322 176.322 175.014 1.308 RESID 658 (T): CA 61.351 61.351 62.031 -0.680 RESID 658 (T): CB 69.766 69.766 70.374 -0.608 RESID 658 (T): H 7.525 7.525 7.809 -0.284 RESID 659 (L): N 121.640 121.640 123.860 -2.220 RESID 659 (L): HA 4.380 4.380 4.124 0.256 RESID 659 (L): C 174.995 174.995 176.820 -1.825 RESID 659 (L): CA 54.489 54.489 56.771 -2.282 RESID 659 (L): CB 43.383 43.383 42.901 0.482 RESID 659 (L): H 6.672 6.672 8.124 -1.452 RESID 660 (K): N 123.396 123.396 122.217 1.179 RESID 660 (K): HA 4.457 4.457 4.618 -0.161 RESID 660 (K): CA 55.679 55.679 54.424 1.255 RESID 660 (K): CB 31.727 31.727 32.709 -0.982 RESID 660 (K): H 10.024 10.024 8.423 1.601 RESID 661 (P): HA 4.183 4.183 4.300 -0.117 RESID 661 (P): C 172.798 172.798 178.650 -5.852 RESID 661 (P): CA 66.160 66.160 65.410 0.750 RESID 661 (P): CB 32.020 32.020 31.886 0.134 RESID 662 (S): N 110.281 110.281 115.122 -4.841 RESID 662 (S): HA 4.310 4.310 4.122 0.188 RESID 662 (S): C 173.679 173.679 176.414 -2.735 RESID 662 (S): CA 60.823 60.823 61.738 -0.915 RESID 662 (S): CB 61.735 61.735 62.731 -0.996 RESID 662 (S): H 8.581 8.581 8.292 0.289 RESID 663 (T): N 122.407 122.407 118.888 3.519 RESID 663 (T): HA 3.790 3.790 4.103 -0.313 RESID 663 (T): C 175.149 175.149 176.545 -1.396 RESID 663 (T): CA 65.916 65.916 66.067 -0.151 RESID 663 (T): CB 67.230 67.230 68.744 -1.514 RESID 663 (T): H 7.373 7.373 7.941 -0.568 RESID 664 (L): N 120.971 120.971 122.484 -1.513 RESID 664 (L): HA 3.801 3.801 3.768 0.033 RESID 664 (L): C 172.376 172.376 178.472 -6.096 RESID 664 (L): CA 58.590 58.590 58.036 0.554 RESID 664 (L): CB 40.907 40.907 41.259 -0.352 RESID 664 (L): H 8.043 8.043 7.633 0.410 RESID 665 (R): N 115.708 115.708 118.577 -2.869 RESID 665 (R): HA 4.208 4.208 3.850 0.358 RESID 665 (R): C 172.535 172.535 178.601 -6.066 RESID 665 (R): CA 57.483 57.483 59.266 -1.783 RESID 665 (R): CB 28.990 28.990 30.037 -1.047 RESID 665 (R): H 8.357 8.357 7.934 0.423 RESID 666 (E): N 122.889 122.889 119.434 3.455 RESID 666 (E): HA 4.205 4.205 4.064 0.141 RESID 666 (E): C 181.636 181.636 179.076 2.560 RESID 666 (E): CA 59.678 59.678 59.593 0.085 RESID 666 (E): CB 28.825 28.825 29.042 -0.217 RESID 666 (E): H 7.921 7.921 7.676 0.245 RESID 667 (L): N 119.805 119.805 118.483 1.322 RESID 667 (L): HA 4.126 4.126 3.962 0.164 RESID 667 (L): C 173.545 173.545 178.777 -5.232 RESID 667 (L): CA 58.106 58.106 57.420 0.686 RESID 667 (L): CB 43.071 43.071 41.513 1.558 RESID 667 (L): H 8.534 8.534 7.494 1.040 RESID 668 (E): N 120.485 120.485 119.663 0.822 RESID 668 (E): HA 3.807 3.807 3.920 -0.113 RESID 668 (E): C 172.719 172.719 178.803 -6.084 RESID 668 (E): CA 59.944 59.944 59.629 0.315 RESID 668 (E): CB 30.176 30.176 29.484 0.692 RESID 668 (E): H 8.697 8.697 7.667 1.030 RESID 669 (R): N 120.405 120.405 118.708 1.697 RESID 669 (R): HA 4.020 4.020 4.131 -0.111 RESID 669 (R): C 172.129 172.129 179.207 -7.078 RESID 669 (R): CA 59.942 59.942 59.482 0.460 RESID 669 (R): CB 30.338 30.338 30.432 -0.094 RESID 669 (R): H 8.214 8.214 8.376 -0.162 RESID 670 (Y): N 120.203 120.203 118.772 1.431 RESID 670 (Y): HA 4.350 4.350 4.372 -0.022 RESID 670 (Y): C 172.860 172.860 178.008 -5.148 RESID 670 (Y): CA 61.338 61.338 60.689 0.649 RESID 670 (Y): CB 38.272 38.272 38.635 -0.363 RESID 670 (Y): H 8.041 8.041 7.578 0.463 RESID 671 (V): N 121.488 121.488 119.038 2.450 RESID 671 (V): HA 3.144 3.144 3.721 -0.577 RESID 671 (V): C 173.325 173.325 177.514 -4.189 RESID 671 (V): CA 67.488 67.488 65.901 1.587 RESID 671 (V): CB 31.439 31.439 31.973 -0.534 RESID 671 (V): H 9.235 9.235 8.038 1.197 RESID 672 (T): N 115.337 115.337 115.147 0.190 RESID 672 (T): HA 3.784 3.784 4.034 -0.250 RESID 672 (T): C 174.742 174.742 175.585 -0.843 RESID 672 (T): CA 66.890 66.890 66.275 0.615 RESID 672 (T): CB 68.445 68.445 68.801 -0.356 RESID 672 (T): H 8.461 8.461 8.455 0.006 RESID 673 (S): N 116.636 116.636 114.968 1.668 RESID 673 (S): HA 4.245 4.245 4.250 -0.005 RESID 673 (S): C 175.306 175.306 175.824 -0.518 RESID 673 (S): CA 61.461 61.461 60.642 0.819 RESID 673 (S): CB 62.786 62.786 63.320 -0.534 RESID 673 (S): H 7.573 7.573 7.652 -0.079 RESID 674 (C): N 118.474 118.474 119.411 -0.937 RESID 674 (C): HA 4.181 4.181 4.339 -0.158 RESID 674 (C): C 175.008 175.008 175.841 -0.833 RESID 674 (C): CA 62.201 62.201 61.388 0.813 RESID 674 (C): CB 27.964 27.964 28.678 -0.714 RESID 674 (C): H 7.516 7.516 7.641 -0.125 RESID 675 (L): N 118.335 118.335 119.654 -1.319 RESID 675 (L): HA 4.318 4.318 4.392 -0.074 RESID 675 (L): C 174.067 174.067 175.765 -1.698 RESID 675 (L): CA 55.465 55.465 54.366 1.099 RESID 675 (L): CB 42.618 42.618 41.228 1.390 RESID 675 (L): H 7.687 7.687 8.057 -0.370 RESID 676 (R): N 119.371 119.371 120.095 -0.724 RESID 676 (R): HA 4.282 4.282 4.114 0.168 RESID 676 (R): C 175.345 175.345 176.092 -0.747 RESID 676 (R): CA 56.452 56.452 57.581 -1.129 RESID 676 (R): CB 30.221 30.221 28.552 1.669 RESID 676 (R): H 7.814 7.814 7.907 -0.093 RESID 677 (K): N 121.697 121.697 124.101 -2.404 RESID 677 (K): HA 4.278 4.278 4.390 -0.112 RESID 677 (K): C 174.921 174.921 176.442 -1.521 RESID 677 (K): CA 56.387 56.387 56.154 0.233 RESID 677 (K): CB 32.960 32.960 33.720 -0.760 RESID 677 (K): H 8.054 8.054 8.541 -0.487 N HA C CA CB H RESID 602 (E): 2.679 0.176 -0.800 -0.364 1.174 -0.343 RESID 603 (E): 4.393 -0.053 -1.740 0.013 -0.227 0.204 RESID 604 (E): 2.695 0.073 -3.679 -1.234 0.703 0.091 RESID 605 (D): 1.361 0.045 -2.361 -0.416 -0.029 0.149 RESID 606 (K): 0.130 -0.093 -1.021 1.433 0.987 -0.061 RESID 607 (C): -0.403 0.084 2.624 -1.340 -0.372 0.716 RESID 608 (K): -2.499 -0.006 ----- 1.280 0.834 0.235 RESID 609 (P): ----- -0.160 -1.715 0.319 -0.101 ----- RESID 610 (M): 2.716 -0.048 -0.915 1.716 0.883 0.499 RESID 611 (S): 2.294 0.060 0.518 1.080 1.167 0.719 RESID 612 (Y): 0.997 -0.253 -3.093 2.946 0.834 0.506 RESID 613 (E): -3.283 -0.204 2.580 -0.332 -0.201 0.577 RESID 614 (E): 2.697 -0.050 -7.074 0.622 1.159 -0.374 RESID 615 (K): 1.700 -0.260 -4.804 0.301 0.931 0.149 RESID 616 (R): 0.186 -0.627 -5.627 0.276 0.283 -0.156 RESID 617 (Q): -0.319 -0.479 -3.608 -0.132 0.064 0.364 RESID 618 (L): -0.119 0.107 -5.213 0.010 -0.242 -0.364 RESID 619 (S): -3.359 -0.496 -3.451 -1.158 0.045 -0.415 RESID 620 (L): -1.442 -0.116 3.082 -0.001 -0.612 0.587 RESID 621 (D): 2.919 -0.000 -6.965 0.263 -0.487 0.416 RESID 622 (I): 1.489 -0.083 -4.217 0.489 -0.760 0.260 RESID 623 (N): -1.617 -0.059 -0.758 -0.119 1.155 -0.251 RESID 624 (K): -1.829 0.188 -3.291 -1.133 0.701 -0.172 RESID 625 (L): -0.541 0.008 ----- 0.187 0.684 -0.086 RESID 626 (P): ----- 0.125 -4.830 -0.050 -0.260 ----- RESID 627 (G): 1.685 ----- -2.180 1.333 ----- 0.319 RESID 628 (E): -2.144 0.300 -6.418 -0.740 -0.556 0.707 RESID 629 (K): -2.567 0.492 -6.512 -2.599 0.435 0.451 RESID 630 (L): -0.110 0.033 -5.507 -0.586 0.679 0.101 RESID 631 (G): 0.917 ----- -1.636 0.404 ----- -0.775 RESID 632 (R): -0.426 -0.238 -5.214 -1.712 -1.500 0.169 RESID 633 (V): -1.168 -0.362 -2.947 0.874 -0.921 -0.474 RESID 634 (V): -1.878 -0.584 -2.567 1.011 -0.704 -1.147 RESID 635 (H): -0.578 -0.150 -5.203 -0.244 1.422 0.103 RESID 636 (I): 1.788 -0.192 -3.522 1.028 0.756 0.614 RESID 637 (I): -2.679 -0.203 -3.984 -0.761 -0.185 -0.002 RESID 638 (Q): -0.498 -0.158 -3.979 0.746 0.104 0.591 RESID 639 (S): -4.207 -0.258 -0.720 0.462 -0.108 0.268 RESID 640 (R): -1.289 0.028 -2.630 -0.656 1.964 -0.645 RESID 641 (E): -1.943 0.282 ----- 0.245 -1.433 -0.203 RESID 642 (P): ----- 0.103 -4.778 -0.504 -0.581 ----- RESID 643 (S): -1.354 0.170 0.695 -2.018 0.664 -0.244 RESID 644 (L): 1.001 -0.109 -2.376 1.703 1.792 -0.243 RESID 645 (K): 0.849 -0.051 -1.674 0.270 -0.581 0.455 RESID 646 (N): 4.749 0.280 1.480 -1.004 0.013 0.312 RESID 647 (S): 0.879 -0.007 3.835 0.466 0.199 -0.318 RESID 648 (N): 1.320 -0.076 ----- 0.577 -0.196 0.527 RESID 649 (P): ----- 0.050 -1.559 0.452 0.296 ----- RESID 650 (D): -1.597 0.313 1.095 -0.298 1.397 0.090 RESID 651 (E): -0.337 0.934 2.910 0.071 1.261 -0.149 RESID 652 (I): -0.252 0.113 3.515 -0.725 -0.360 0.806 RESID 653 (E): -0.102 0.323 0.896 0.281 1.197 0.037 RESID 654 (I): -1.207 -0.242 3.502 -0.097 1.177 0.603 RESID 655 (D): -2.680 0.555 -3.131 -0.278 0.012 0.069 RESID 656 (F): -2.232 -0.324 -2.165 3.588 0.272 0.723 RESID 657 (E): -3.265 0.182 -4.443 -0.465 0.028 0.472 RESID 658 (T): -5.691 0.070 1.308 -0.680 -0.608 -0.284 RESID 659 (L): -2.220 0.256 -1.825 -2.282 0.482 -1.452 RESID 660 (K): 1.179 -0.161 ----- 1.255 -0.982 1.601 RESID 661 (P): ----- -0.117 -5.852 0.750 0.134 ----- RESID 662 (S): -4.841 0.188 -2.735 -0.915 -0.996 0.289 RESID 663 (T): 3.519 -0.313 -1.396 -0.151 -1.514 -0.568 RESID 664 (L): -1.513 0.033 -6.096 0.554 -0.352 0.410 RESID 665 (R): -2.869 0.358 -6.066 -1.783 -1.047 0.423 RESID 666 (E): 3.455 0.141 2.560 0.085 -0.217 0.245 RESID 667 (L): 1.322 0.164 -5.232 0.686 1.558 1.040 RESID 668 (E): 0.822 -0.113 -6.084 0.315 0.692 1.030 RESID 669 (R): 1.697 -0.111 -7.078 0.460 -0.094 -0.162 RESID 670 (Y): 1.431 -0.022 -5.148 0.649 -0.363 0.463 RESID 671 (V): 2.450 -0.577 -4.189 1.587 -0.534 1.197 RESID 672 (T): 0.190 -0.250 -0.843 0.615 -0.356 0.006 RESID 673 (S): 1.668 -0.005 -0.518 0.819 -0.534 -0.079 RESID 674 (C): -0.937 -0.158 -0.833 0.813 -0.714 -0.125 RESID 675 (L): -1.319 -0.074 -1.698 1.099 1.390 -0.370 RESID 676 (R): -0.724 0.168 -0.747 -1.129 1.669 -0.093 RESID 677 (K): -2.404 -0.112 -1.521 0.233 -0.760 -0.487 DATA CS_STAT_INFO N RMS: 2.192 ppm Count: 72 Average Difference: 0.221 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 77 Average Difference: 0.007 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 3.696 ppm Count: 72 Average Difference: 2.262 +/- 2.944 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 77 Average Difference: -0.117 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 75 Average Difference: -0.156 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 72 Average Difference: -0.132 +/- 0.515 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.471 -0.913 RESID 601 (S): HA 4.451 4.451 4.521 -0.070 RESID 601 (S): C 176.730 176.730 174.473 2.257 RESID 601 (S): CA 58.451 58.451 58.217 0.234 RESID 601 (S): CB 63.953 63.953 63.852 0.101 RESID 601 (S): H 8.359 8.359 8.281 0.078 RESID 602 (E): N 122.906 122.906 121.441 1.465 RESID 602 (E): HA 4.326 4.326 4.170 0.156 RESID 602 (E): C 174.634 174.634 175.229 -0.595 RESID 602 (E): CA 56.850 56.850 57.363 -0.513 RESID 602 (E): CB 30.233 30.233 29.281 0.952 RESID 602 (E): H 8.508 8.508 8.478 0.030 RESID 603 (E): N 121.247 121.247 115.670 5.577 RESID 603 (E): HA 4.239 4.239 4.378 -0.139 RESID 603 (E): C 174.165 174.165 176.073 -1.908 RESID 603 (E): CA 56.889 56.889 56.959 -0.070 RESID 603 (E): CB 30.194 30.194 29.998 0.196 RESID 603 (E): H 8.380 8.380 8.249 0.131 RESID 604 (E): N 121.990 121.990 119.134 2.856 RESID 604 (E): HA 4.179 4.179 4.295 -0.116 RESID 604 (E): C 174.400 174.400 178.276 -3.876 RESID 604 (E): CA 57.653 57.653 58.137 -0.484 RESID 604 (E): CB 30.122 30.122 29.860 0.262 RESID 604 (E): H 8.428 8.428 8.325 0.103 RESID 605 (D): N 120.083 120.083 121.203 -1.120 RESID 605 (D): HA 4.544 4.544 4.458 0.086 RESID 605 (D): C 174.523 174.523 176.963 -2.440 RESID 605 (D): CA 54.877 54.877 56.109 -1.232 RESID 605 (D): CB 40.810 40.810 40.654 0.156 RESID 605 (D): H 8.423 8.423 8.337 0.086 RESID 606 (K): N 120.570 120.570 118.002 2.568 RESID 606 (K): HA 4.270 4.270 4.337 -0.067 RESID 606 (K): C 174.801 174.801 175.760 -0.959 RESID 606 (K): CA 56.528 56.528 55.287 1.241 RESID 606 (K): CB 32.579 32.579 31.758 0.821 RESID 606 (K): H 8.060 8.060 7.995 0.065 RESID 607 (C): N 118.438 118.438 121.593 -3.155 RESID 607 (C): HA 4.369 4.369 4.163 0.206 RESID 607 (C): C 177.603 177.603 174.920 2.683 RESID 607 (C): CA 58.242 58.242 61.045 -2.803 RESID 607 (C): CB 27.989 27.989 27.537 0.452 RESID 607 (C): H 8.061 8.061 7.635 0.426 RESID 608 (K): N 125.690 125.690 129.299 -3.609 RESID 608 (K): HA 4.551 4.551 4.593 -0.042 RESID 608 (K): CA 54.516 54.516 53.524 0.992 RESID 608 (K): CB 32.766 32.766 32.435 0.331 RESID 608 (K): H 8.378 8.378 8.176 0.202 RESID 609 (P): HA 4.335 4.335 4.418 -0.083 RESID 609 (P): C 174.437 174.437 176.047 -1.610 RESID 609 (P): CA 63.188 63.188 62.672 0.516 RESID 609 (P): CB 32.229 32.229 32.241 -0.012 RESID 610 (M): N 122.149 122.149 122.112 0.037 RESID 610 (M): HA 4.646 4.646 4.717 -0.071 RESID 610 (M): C 174.456 174.456 175.733 -1.277 RESID 610 (M): CA 56.029 56.029 54.585 1.444 RESID 610 (M): CB 35.912 35.912 33.546 2.366 RESID 610 (M): H 8.627 8.627 8.378 0.249 RESID 611 (S): N 119.481 119.481 118.885 0.596 RESID 611 (S): HA 4.541 4.541 4.569 -0.029 RESID 611 (S): C 176.345 176.345 175.177 1.168 RESID 611 (S): CA 56.944 56.944 57.084 -0.140 RESID 611 (S): CB 65.731 65.731 64.726 1.005 RESID 611 (S): H 9.160 9.160 8.566 0.594 RESID 612 (Y): N 122.531 122.531 119.562 2.969 RESID 612 (Y): HA 3.982 3.982 4.478 -0.496 RESID 612 (Y): C 174.330 174.330 177.677 -3.347 RESID 612 (Y): CA 63.048 63.048 60.454 2.594 RESID 612 (Y): CB 38.093 38.093 37.780 0.313 RESID 612 (Y): H 9.159 9.159 8.300 0.859 RESID 613 (E): N 117.236 117.236 121.063 -3.827 RESID 613 (E): HA 3.838 3.838 4.060 -0.222 RESID 613 (E): C 181.728 181.728 178.998 2.730 RESID 613 (E): CA 59.956 59.956 60.232 -0.276 RESID 613 (E): CB 28.780 28.780 28.881 -0.101 RESID 613 (E): H 8.797 8.797 8.300 0.497 RESID 614 (E): N 120.018 120.018 117.886 2.132 RESID 614 (E): HA 3.970 3.970 4.092 -0.122 RESID 614 (E): C 171.923 171.923 178.816 -6.893 RESID 614 (E): CA 59.598 59.598 59.062 0.535 RESID 614 (E): CB 30.452 30.452 29.366 1.086 RESID 614 (E): H 7.784 7.784 8.536 -0.752 RESID 615 (K): N 121.211 121.211 120.549 0.662 RESID 615 (K): HA 3.683 3.683 3.902 -0.219 RESID 615 (K): C 174.044 174.044 178.803 -4.759 RESID 615 (K): CA 60.233 60.233 60.277 -0.044 RESID 615 (K): CB 33.466 33.466 32.578 0.888 RESID 615 (K): H 8.097 8.097 7.591 0.506 RESID 616 (R): N 119.207 119.207 119.303 -0.096 RESID 616 (R): HA 3.430 3.430 4.132 -0.702 RESID 616 (R): C 173.133 173.133 179.088 -5.955 RESID 616 (R): CA 59.140 59.140 58.925 0.215 RESID 616 (R): CB 29.621 29.621 29.312 0.309 RESID 616 (R): H 8.440 8.440 8.733 -0.293 RESID 617 (Q): N 118.793 118.793 119.074 -0.281 RESID 617 (Q): HA 3.727 3.727 4.140 -0.413 RESID 617 (Q): C 174.511 174.511 178.161 -3.650 RESID 617 (Q): CA 58.147 58.147 58.353 -0.206 RESID 617 (Q): CB 28.205 28.205 27.962 0.243 RESID 617 (Q): H 8.056 8.056 7.804 0.252 RESID 618 (L): N 120.233 120.233 120.117 0.116 RESID 618 (L): HA 4.184 4.184 4.114 0.070 RESID 618 (L): C 173.723 173.723 178.446 -4.723 RESID 618 (L): CA 57.754 57.754 58.048 -0.294 RESID 618 (L): CB 41.135 41.135 41.598 -0.463 RESID 618 (L): H 7.656 7.656 7.402 0.254 RESID 619 (S): N 111.701 111.701 116.113 -4.412 RESID 619 (S): HA 3.685 3.685 4.151 -0.466 RESID 619 (S): C 173.637 173.637 176.901 -3.264 RESID 619 (S): CA 60.665 60.665 61.882 -1.217 RESID 619 (S): CB 63.231 63.231 62.898 0.333 RESID 619 (S): H 7.506 7.506 8.869 -1.363 RESID 620 (L): N 120.516 120.516 122.331 -1.815 RESID 620 (L): HA 4.006 4.006 4.211 -0.205 RESID 620 (L): C 181.061 181.061 177.878 3.183 RESID 620 (L): CA 58.042 58.042 57.440 0.602 RESID 620 (L): CB 41.536 41.536 42.065 -0.529 RESID 620 (L): H 7.930 7.930 7.330 0.600 RESID 621 (D): N 122.127 122.127 120.511 1.616 RESID 621 (D): HA 4.312 4.312 4.311 0.001 RESID 621 (D): C 171.744 171.744 179.026 -7.282 RESID 621 (D): CA 57.676 57.676 57.737 -0.061 RESID 621 (D): CB 40.301 40.301 40.811 -0.510 RESID 621 (D): H 8.714 8.714 8.371 0.343 RESID 622 (I): N 120.694 120.694 117.210 3.484 RESID 622 (I): HA 3.652 3.652 3.789 -0.137 RESID 622 (I): C 173.704 173.704 177.131 -3.427 RESID 622 (I): CA 65.318 65.318 64.894 0.424 RESID 622 (I): CB 37.012 37.012 38.178 -1.166 RESID 622 (I): H 8.380 8.380 8.361 0.019 RESID 623 (N): N 115.690 115.690 116.398 -0.708 RESID 623 (N): HA 4.423 4.423 4.505 -0.082 RESID 623 (N): C 175.711 175.711 176.565 -0.854 RESID 623 (N): CA 55.665 55.665 55.500 0.165 RESID 623 (N): CB 39.922 39.922 38.567 1.355 RESID 623 (N): H 7.507 7.507 7.653 -0.146 RESID 624 (K): N 116.857 116.857 118.367 -1.510 RESID 624 (K): HA 4.345 4.345 4.164 0.181 RESID 624 (K): C 174.230 174.230 177.496 -3.266 RESID 624 (K): CA 56.340 56.340 57.516 -1.176 RESID 624 (K): CB 33.664 33.664 32.943 0.721 RESID 624 (K): H 7.640 7.640 8.133 -0.493 RESID 625 (L): N 120.598 120.598 121.501 -0.903 RESID 625 (L): HA 4.356 4.356 4.304 0.052 RESID 625 (L): CA 53.334 53.334 53.539 -0.205 RESID 625 (L): CB 41.274 41.274 41.174 0.100 RESID 625 (L): H 7.364 7.364 7.466 -0.102 RESID 626 (P): HA 4.646 4.646 4.509 0.137 RESID 626 (P): C 172.983 172.983 177.847 -4.864 RESID 626 (P): CA 62.363 62.363 62.303 0.060 RESID 626 (P): CB 32.472 32.472 32.804 -0.332 RESID 627 (G): N 110.913 110.913 109.123 1.790 RESID 627 (G): C 174.242 174.242 176.336 -2.094 RESID 627 (G): CA 48.589 48.589 47.127 1.462 RESID 627 (G): H 8.964 8.964 8.641 0.323 RESID 628 (E): N 119.239 119.239 120.942 -1.703 RESID 628 (E): HA 4.384 4.384 4.053 0.331 RESID 628 (E): C 172.733 172.733 179.204 -6.471 RESID 628 (E): CA 59.310 59.310 59.666 -0.356 RESID 628 (E): CB 28.840 28.840 29.427 -0.587 RESID 628 (E): H 9.493 9.493 8.812 0.681 RESID 629 (K): N 116.420 116.420 118.683 -2.263 RESID 629 (K): HA 4.665 4.665 4.157 0.508 RESID 629 (K): C 172.340 172.340 179.054 -6.714 RESID 629 (K): CA 55.558 55.558 58.576 -3.018 RESID 629 (K): CB 32.589 32.589 32.124 0.465 RESID 629 (K): H 8.017 8.017 7.637 0.380 RESID 630 (L): N 120.446 120.446 120.870 -0.424 RESID 630 (L): HA 4.116 4.116 4.034 0.082 RESID 630 (L): C 172.942 172.942 178.747 -5.805 RESID 630 (L): CA 57.244 57.244 58.847 -1.603 RESID 630 (L): CB 42.592 42.592 41.921 0.671 RESID 630 (L): H 7.960 7.960 7.649 0.311 RESID 631 (G): N 107.478 107.478 105.768 1.710 RESID 631 (G): C 174.674 174.674 176.471 -1.797 RESID 631 (G): CA 47.719 47.719 47.401 0.318 RESID 631 (G): H 8.126 8.126 8.658 -0.532 RESID 632 (R): N 120.720 120.720 121.178 -0.458 RESID 632 (R): HA 4.024 4.024 4.234 -0.210 RESID 632 (R): C 173.548 173.548 178.831 -5.283 RESID 632 (R): CA 57.325 57.325 59.191 -1.866 RESID 632 (R): CB 28.836 28.836 30.435 -1.599 RESID 632 (R): H 7.701 7.701 7.484 0.217 RESID 633 (V): N 118.875 118.875 119.925 -1.050 RESID 633 (V): HA 3.249 3.249 3.788 -0.539 RESID 633 (V): C 174.956 174.956 178.182 -3.226 RESID 633 (V): CA 66.759 66.759 66.760 -0.001 RESID 633 (V): CB 30.461 30.461 31.555 -1.094 RESID 633 (V): H 6.956 6.956 7.976 -1.020 RESID 634 (V): N 117.257 117.257 117.453 -0.196 RESID 634 (V): HA 2.943 2.943 3.645 -0.702 RESID 634 (V): C 174.441 174.441 177.563 -3.122 RESID 634 (V): CA 67.280 67.280 66.306 0.974 RESID 634 (V): CB 31.065 31.065 30.465 0.600 RESID 634 (V): H 6.967 6.967 8.643 -1.676 RESID 635 (H): N 117.724 117.724 119.818 -2.094 RESID 635 (H): HA 4.263 4.263 4.400 -0.137 RESID 635 (H): C 172.614 172.614 177.535 -4.921 RESID 635 (H): CA 59.873 59.873 59.582 0.291 RESID 635 (H): CB 31.137 31.137 29.982 1.155 RESID 635 (H): H 7.643 7.643 7.548 0.095 RESID 636 (I): N 121.433 121.433 119.197 2.236 RESID 636 (I): HA 3.419 3.419 3.541 -0.122 RESID 636 (I): C 173.995 173.995 178.160 -4.165 RESID 636 (I): CA 66.007 66.007 64.781 1.226 RESID 636 (I): CB 38.107 38.107 37.243 0.864 RESID 636 (I): H 8.468 8.468 7.852 0.616 RESID 637 (I): N 117.186 117.186 120.067 -2.881 RESID 637 (I): HA 3.422 3.422 3.661 -0.239 RESID 637 (I): C 173.876 173.876 177.938 -4.062 RESID 637 (I): CA 65.449 65.449 65.531 -0.083 RESID 637 (I): CB 37.358 37.358 37.612 -0.254 RESID 637 (I): H 7.544 7.544 7.515 0.029 RESID 638 (Q): N 115.896 115.896 117.590 -1.694 RESID 638 (Q): HA 3.894 3.894 3.913 -0.019 RESID 638 (Q): C 173.121 173.121 177.124 -4.003 RESID 638 (Q): CA 58.915 58.915 58.377 0.538 RESID 638 (Q): CB 28.260 28.260 28.138 0.122 RESID 638 (Q): H 8.656 8.656 7.682 0.974 RESID 639 (S): N 111.390 111.390 114.916 -3.526 RESID 639 (S): HA 4.151 4.151 4.194 -0.043 RESID 639 (S): C 175.580 175.580 175.657 -0.077 RESID 639 (S): CA 60.556 60.556 60.359 0.197 RESID 639 (S): CB 63.382 63.382 63.608 -0.226 RESID 639 (S): H 8.008 8.008 7.642 0.366 RESID 640 (R): N 118.599 118.599 119.978 -1.379 RESID 640 (R): HA 4.371 4.371 4.517 -0.146 RESID 640 (R): C 174.712 174.712 174.691 0.021 RESID 640 (R): CA 56.354 56.354 55.216 1.138 RESID 640 (R): CB 32.876 32.876 31.618 1.258 RESID 640 (R): H 7.502 7.502 7.652 -0.150 RESID 641 (E): N 117.907 117.907 121.081 -3.174 RESID 641 (E): HA 4.881 4.881 4.661 0.220 RESID 641 (E): CA 53.274 53.274 52.886 0.388 RESID 641 (E): CB 28.751 28.751 30.606 -1.855 RESID 641 (E): H 7.906 7.906 7.654 0.252 RESID 642 (P): HA 4.429 4.429 4.402 0.027 RESID 642 (P): C 173.467 173.467 177.435 -3.968 RESID 642 (P): CA 64.119 64.119 64.080 0.039 RESID 642 (P): CB 31.794 31.794 32.109 -0.315 RESID 643 (S): N 113.841 113.841 112.503 1.338 RESID 643 (S): HA 4.423 4.423 4.290 0.133 RESID 643 (S): C 176.436 176.436 174.765 1.671 RESID 643 (S): CA 58.929 58.929 58.952 -0.022 RESID 643 (S): CB 63.473 63.473 63.258 0.215 RESID 643 (S): H 8.307 8.307 8.295 0.012 RESID 644 (L): N 123.432 123.432 123.115 0.317 RESID 644 (L): HA 4.366 4.366 4.165 0.201 RESID 644 (L): C 173.751 173.751 176.544 -2.793 RESID 644 (L): CA 55.360 55.360 55.831 -0.471 RESID 644 (L): CB 41.663 41.663 40.881 0.782 RESID 644 (L): H 7.990 7.990 7.446 0.544 RESID 645 (K): N 122.030 122.030 123.460 -1.430 RESID 645 (K): HA 4.208 4.208 4.366 -0.158 RESID 645 (K): C 175.107 175.107 175.761 -0.654 RESID 645 (K): CA 57.102 57.102 55.314 1.788 RESID 645 (K): CB 32.667 32.667 32.562 0.105 RESID 645 (K): H 8.087 8.087 8.040 0.047 RESID 646 (N): N 119.897 119.897 118.288 1.609 RESID 646 (N): HA 4.863 4.863 4.732 0.131 RESID 646 (N): C 176.439 176.439 175.695 0.744 RESID 646 (N): CA 52.888 52.888 53.272 -0.383 RESID 646 (N): CB 38.910 38.910 38.811 0.099 RESID 646 (N): H 8.410 8.410 8.006 0.404 RESID 647 (S): N 116.088 116.088 119.662 -3.574 RESID 647 (S): HA 4.426 4.426 4.290 0.136 RESID 647 (S): C 177.489 177.489 174.475 3.014 RESID 647 (S): CA 59.255 59.255 59.875 -0.620 RESID 647 (S): CB 63.884 63.884 63.696 0.188 RESID 647 (S): H 8.169 8.169 8.800 -0.631 RESID 648 (N): N 122.226 122.226 118.073 4.153 RESID 648 (N): HA 5.045 5.045 5.098 -0.053 RESID 648 (N): CA 50.791 50.791 50.389 0.402 RESID 648 (N): CB 39.395 39.395 39.529 -0.134 RESID 648 (N): H 8.508 8.508 7.908 0.600 RESID 649 (P): HA 4.437 4.437 4.395 0.042 RESID 649 (P): C 174.842 174.842 176.699 -1.857 RESID 649 (P): CA 64.200 64.200 64.352 -0.152 RESID 649 (P): CB 32.345 32.345 31.818 0.527 RESID 650 (D): N 115.531 115.531 117.585 -2.054 RESID 650 (D): HA 4.799 4.799 4.504 0.295 RESID 650 (D): C 176.762 176.762 175.586 1.176 RESID 650 (D): CA 54.082 54.082 54.677 -0.595 RESID 650 (D): CB 42.074 42.074 40.692 1.382 RESID 650 (D): H 8.152 8.152 8.219 -0.067 RESID 651 (E): N 118.623 118.623 119.005 -0.382 RESID 651 (E): HA 5.426 5.426 4.529 0.897 RESID 651 (E): C 177.397 177.397 174.541 2.856 RESID 651 (E): CA 55.809 55.809 55.611 0.198 RESID 651 (E): CB 33.314 33.314 31.837 1.477 RESID 651 (E): H 7.495 7.495 7.617 -0.122 RESID 652 (I): N 123.206 123.206 123.374 -0.168 RESID 652 (I): HA 4.527 4.527 4.373 0.154 RESID 652 (I): C 177.606 177.606 174.184 3.422 RESID 652 (I): CA 59.728 59.728 60.574 -0.846 RESID 652 (I): CB 40.912 40.912 41.322 -0.409 RESID 652 (I): H 9.112 9.112 8.340 0.772 RESID 653 (E): N 127.136 127.136 127.760 -0.624 RESID 653 (E): HA 4.797 4.797 4.462 0.335 RESID 653 (E): C 176.279 176.279 174.884 1.395 RESID 653 (E): CA 55.445 55.445 55.102 0.343 RESID 653 (E): CB 31.427 31.427 30.902 0.525 RESID 653 (E): H 8.618 8.618 8.548 0.070 RESID 654 (I): N 125.297 125.297 126.476 -1.179 RESID 654 (I): HA 3.901 3.901 4.104 -0.203 RESID 654 (I): C 178.345 178.345 175.218 3.127 RESID 654 (I): CA 60.670 60.670 60.916 -0.246 RESID 654 (I): CB 39.356 39.356 38.960 0.396 RESID 654 (I): H 8.957 8.957 8.373 0.584 RESID 655 (D): N 125.913 125.913 128.876 -2.963 RESID 655 (D): HA 5.236 5.236 4.697 0.539 RESID 655 (D): C 173.152 173.152 176.367 -3.215 RESID 655 (D): CA 51.504 51.504 52.823 -1.319 RESID 655 (D): CB 41.593 41.593 41.072 0.521 RESID 655 (D): H 8.506 8.506 8.517 -0.011 RESID 656 (F): N 122.277 122.277 123.361 -1.084 RESID 656 (F): HA 3.975 3.975 4.149 -0.174 RESID 656 (F): C 174.703 174.703 177.508 -2.805 RESID 656 (F): CA 61.588 61.588 58.656 2.933 RESID 656 (F): CB 38.778 38.778 38.480 0.298 RESID 656 (F): H 9.289 9.289 8.340 0.949 RESID 657 (E): N 114.858 114.858 119.658 -4.800 RESID 657 (E): HA 4.341 4.341 4.166 0.175 RESID 657 (E): C 173.470 173.470 177.814 -4.344 RESID 657 (E): CA 58.309 58.309 59.038 -0.729 RESID 657 (E): CB 30.093 30.093 29.170 0.923 RESID 657 (E): H 8.673 8.673 8.593 0.080 RESID 658 (T): N 106.278 106.278 111.403 -5.125 RESID 658 (T): HA 4.519 4.519 4.401 0.118 RESID 658 (T): C 176.322 176.322 175.051 1.271 RESID 658 (T): CA 61.351 61.351 61.995 -0.644 RESID 658 (T): CB 69.766 69.766 70.137 -0.371 RESID 658 (T): H 7.525 7.525 7.684 -0.159 RESID 659 (L): N 121.640 121.640 124.452 -2.812 RESID 659 (L): HA 4.380 4.380 4.226 0.154 RESID 659 (L): C 174.995 174.995 175.859 -0.864 RESID 659 (L): CA 54.489 54.489 56.120 -1.631 RESID 659 (L): CB 43.383 43.383 43.068 0.315 RESID 659 (L): H 6.672 6.672 7.821 -1.149 RESID 660 (K): N 123.396 123.396 122.716 0.680 RESID 660 (K): HA 4.457 4.457 4.572 -0.115 RESID 660 (K): CA 55.679 55.679 54.653 1.026 RESID 660 (K): CB 31.727 31.727 32.434 -0.707 RESID 660 (K): H 10.024 10.024 8.506 1.518 RESID 661 (P): HA 4.183 4.183 4.337 -0.154 RESID 661 (P): C 172.798 172.798 178.900 -6.102 RESID 661 (P): CA 66.160 66.160 65.656 0.504 RESID 661 (P): CB 32.020 32.020 31.922 0.098 RESID 662 (S): N 110.281 110.281 113.655 -3.374 RESID 662 (S): HA 4.310 4.310 4.106 0.204 RESID 662 (S): C 173.679 173.679 176.469 -2.790 RESID 662 (S): CA 60.823 60.823 61.523 -0.700 RESID 662 (S): CB 61.735 61.735 62.844 -1.109 RESID 662 (S): H 8.581 8.581 8.303 0.278 RESID 663 (T): N 122.407 122.407 118.156 4.251 RESID 663 (T): HA 3.790 3.790 4.038 -0.248 RESID 663 (T): C 175.149 175.149 176.323 -1.174 RESID 663 (T): CA 65.916 65.916 66.319 -0.403 RESID 663 (T): CB 67.230 67.230 68.960 -1.730 RESID 663 (T): H 7.373 7.373 7.823 -0.450 RESID 664 (L): N 120.971 120.971 122.669 -1.698 RESID 664 (L): HA 3.801 3.801 3.765 0.036 RESID 664 (L): C 172.376 172.376 178.384 -6.008 RESID 664 (L): CA 58.590 58.590 58.501 0.089 RESID 664 (L): CB 40.907 40.907 41.668 -0.761 RESID 664 (L): H 8.043 8.043 7.940 0.103 RESID 665 (R): N 115.708 115.708 118.280 -2.572 RESID 665 (R): HA 4.208 4.208 3.868 0.340 RESID 665 (R): C 172.535 172.535 178.671 -6.136 RESID 665 (R): CA 57.483 57.483 59.082 -1.599 RESID 665 (R): CB 28.990 28.990 29.870 -0.880 RESID 665 (R): H 8.357 8.357 8.304 0.053 RESID 666 (E): N 122.889 122.889 118.521 4.368 RESID 666 (E): HA 4.205 4.205 4.008 0.197 RESID 666 (E): C 181.636 181.636 178.888 2.748 RESID 666 (E): CA 59.678 59.678 59.661 0.017 RESID 666 (E): CB 28.825 28.825 29.225 -0.400 RESID 666 (E): H 7.921 7.921 7.598 0.323 RESID 667 (L): N 119.805 119.805 119.349 0.456 RESID 667 (L): HA 4.126 4.126 4.003 0.123 RESID 667 (L): C 173.545 173.545 178.516 -4.971 RESID 667 (L): CA 58.106 58.106 57.672 0.433 RESID 667 (L): CB 43.071 43.071 41.384 1.687 RESID 667 (L): H 8.534 8.534 7.567 0.967 RESID 668 (E): N 120.485 120.485 119.186 1.299 RESID 668 (E): HA 3.807 3.807 3.849 -0.042 RESID 668 (E): C 172.719 172.719 178.840 -6.121 RESID 668 (E): CA 59.944 59.944 59.826 0.118 RESID 668 (E): CB 30.176 30.176 29.406 0.770 RESID 668 (E): H 8.697 8.697 7.713 0.984 RESID 669 (R): N 120.405 120.405 117.362 3.043 RESID 669 (R): HA 4.020 4.020 4.142 -0.122 RESID 669 (R): C 172.129 172.129 179.248 -7.119 RESID 669 (R): CA 59.942 59.942 59.349 0.594 RESID 669 (R): CB 30.338 30.338 30.434 -0.097 RESID 669 (R): H 8.214 8.214 7.629 0.585 RESID 670 (Y): N 120.203 120.203 120.039 0.164 RESID 670 (Y): HA 4.350 4.350 4.375 -0.025 RESID 670 (Y): C 172.860 172.860 178.079 -5.219 RESID 670 (Y): CA 61.338 61.338 60.312 1.026 RESID 670 (Y): CB 38.272 38.272 38.363 -0.091 RESID 670 (Y): H 8.041 8.041 7.970 0.071 RESID 671 (V): N 121.488 121.488 118.840 2.648 RESID 671 (V): HA 3.144 3.144 3.682 -0.538 RESID 671 (V): C 173.325 173.325 177.655 -4.330 RESID 671 (V): CA 67.488 67.488 66.296 1.192 RESID 671 (V): CB 31.439 31.439 31.656 -0.217 RESID 671 (V): H 9.235 9.235 8.940 0.295 RESID 672 (T): N 115.337 115.337 115.352 -0.015 RESID 672 (T): HA 3.784 3.784 4.088 -0.304 RESID 672 (T): C 174.742 174.742 176.400 -1.658 RESID 672 (T): CA 66.890 66.890 67.138 -0.248 RESID 672 (T): CB 68.445 68.445 68.287 0.158 RESID 672 (T): H 8.461 8.461 7.698 0.763 RESID 673 (S): N 116.636 116.636 117.838 -1.202 RESID 673 (S): HA 4.245 4.245 4.142 0.103 RESID 673 (S): C 175.306 175.306 176.348 -1.042 RESID 673 (S): CA 61.461 61.461 61.891 -0.430 RESID 673 (S): CB 62.786 62.786 63.012 -0.226 RESID 673 (S): H 7.573 7.573 7.656 -0.083 RESID 674 (C): N 118.474 118.474 119.259 -0.785 RESID 674 (C): HA 4.181 4.181 4.329 -0.148 RESID 674 (C): C 175.008 175.008 176.403 -1.395 RESID 674 (C): CA 62.201 62.201 61.542 0.659 RESID 674 (C): CB 27.964 27.964 27.618 0.346 RESID 674 (C): H 7.516 7.516 8.302 -0.786 RESID 675 (L): N 118.335 118.335 119.427 -1.092 RESID 675 (L): HA 4.318 4.318 4.121 0.197 RESID 675 (L): C 174.067 174.067 178.190 -4.123 RESID 675 (L): CA 55.465 55.465 57.295 -1.830 RESID 675 (L): CB 42.618 42.618 42.077 0.541 RESID 675 (L): H 7.687 7.687 8.126 -0.439 RESID 676 (R): N 119.371 119.371 116.305 3.066 RESID 676 (R): HA 4.282 4.282 4.450 -0.168 RESID 676 (R): C 175.345 175.345 176.549 -1.204 RESID 676 (R): CA 56.452 56.452 56.462 -0.010 RESID 676 (R): CB 30.221 30.221 33.300 -3.079 RESID 676 (R): H 7.814 7.814 8.086 -0.272 RESID 677 (K): N 121.697 121.697 115.538 6.159 RESID 677 (K): HA 4.278 4.278 4.421 -0.143 RESID 677 (K): C 174.921 174.921 175.405 -0.484 RESID 677 (K): CA 56.387 56.387 56.471 -0.083 RESID 677 (K): CB 32.960 32.960 33.632 -0.672 RESID 677 (K): H 8.054 8.054 7.911 0.143 N HA C CA CB H RESID 602 (E): 1.465 0.156 -0.595 -0.513 0.952 0.030 RESID 603 (E): 5.577 -0.139 -1.908 -0.070 0.196 0.131 RESID 604 (E): 2.856 -0.116 -3.876 -0.484 0.262 0.103 RESID 605 (D): -1.120 0.086 -2.440 -1.232 0.156 0.086 RESID 606 (K): 2.568 -0.067 -0.959 1.241 0.821 0.065 RESID 607 (C): -3.155 0.206 2.683 -2.803 0.452 0.426 RESID 608 (K): -3.609 -0.042 ----- 0.992 0.331 0.202 RESID 609 (P): ----- -0.083 -1.610 0.516 -0.012 ----- RESID 610 (M): 0.037 -0.071 -1.277 1.444 2.366 0.249 RESID 611 (S): 0.596 -0.029 1.168 -0.140 1.005 0.594 RESID 612 (Y): 2.969 -0.496 -3.347 2.594 0.313 0.859 RESID 613 (E): -3.827 -0.222 2.730 -0.276 -0.101 0.497 RESID 614 (E): 2.132 -0.122 -6.893 0.535 1.086 -0.752 RESID 615 (K): 0.662 -0.219 -4.759 -0.044 0.888 0.506 RESID 616 (R): -0.096 -0.702 -5.955 0.215 0.309 -0.293 RESID 617 (Q): -0.281 -0.413 -3.650 -0.206 0.243 0.252 RESID 618 (L): 0.116 0.070 -4.723 -0.294 -0.463 0.254 RESID 619 (S): -4.412 -0.466 -3.264 -1.217 0.333 -1.363 RESID 620 (L): -1.815 -0.205 3.183 0.602 -0.529 0.600 RESID 621 (D): 1.616 0.001 -7.282 -0.061 -0.510 0.343 RESID 622 (I): 3.484 -0.137 -3.427 0.424 -1.166 0.019 RESID 623 (N): -0.708 -0.082 -0.854 0.165 1.355 -0.146 RESID 624 (K): -1.510 0.181 -3.266 -1.176 0.721 -0.493 RESID 625 (L): -0.903 0.052 ----- -0.205 0.100 -0.102 RESID 626 (P): ----- 0.137 -4.864 0.060 -0.332 ----- RESID 627 (G): 1.790 ----- -2.094 1.462 ----- 0.323 RESID 628 (E): -1.703 0.331 -6.471 -0.356 -0.587 0.681 RESID 629 (K): -2.263 0.508 -6.714 -3.018 0.465 0.380 RESID 630 (L): -0.424 0.082 -5.805 -1.603 0.671 0.311 RESID 631 (G): 1.710 ----- -1.797 0.318 ----- -0.532 RESID 632 (R): -0.458 -0.210 -5.283 -1.866 -1.599 0.217 RESID 633 (V): -1.050 -0.539 -3.226 -0.001 -1.094 -1.020 RESID 634 (V): -0.196 -0.702 -3.122 0.974 0.600 -1.676 RESID 635 (H): -2.094 -0.137 -4.921 0.291 1.155 0.095 RESID 636 (I): 2.236 -0.122 -4.165 1.226 0.864 0.616 RESID 637 (I): -2.881 -0.239 -4.062 -0.083 -0.254 0.029 RESID 638 (Q): -1.694 -0.019 -4.003 0.538 0.122 0.974 RESID 639 (S): -3.526 -0.043 -0.077 0.197 -0.226 0.366 RESID 640 (R): -1.379 -0.146 0.021 1.138 1.258 -0.150 RESID 641 (E): -3.174 0.220 ----- 0.388 -1.855 0.252 RESID 642 (P): ----- 0.027 -3.968 0.039 -0.315 ----- RESID 643 (S): 1.338 0.133 1.671 -0.022 0.215 0.012 RESID 644 (L): 0.317 0.201 -2.793 -0.471 0.782 0.544 RESID 645 (K): -1.430 -0.158 -0.654 1.788 0.105 0.047 RESID 646 (N): 1.609 0.131 0.744 -0.383 0.099 0.404 RESID 647 (S): -3.574 0.136 3.014 -0.620 0.188 -0.631 RESID 648 (N): 4.153 -0.053 ----- 0.402 -0.134 0.600 RESID 649 (P): ----- 0.042 -1.857 -0.152 0.527 ----- RESID 650 (D): -2.054 0.295 1.176 -0.595 1.382 -0.067 RESID 651 (E): -0.382 0.897 2.856 0.198 1.477 -0.122 RESID 652 (I): -0.168 0.154 3.422 -0.846 -0.409 0.772 RESID 653 (E): -0.624 0.335 1.395 0.343 0.525 0.070 RESID 654 (I): -1.179 -0.203 3.127 -0.246 0.396 0.584 RESID 655 (D): -2.963 0.539 -3.215 -1.319 0.521 -0.011 RESID 656 (F): -1.084 -0.174 -2.805 2.933 0.298 0.949 RESID 657 (E): -4.800 0.175 -4.344 -0.729 0.923 0.080 RESID 658 (T): -5.125 0.118 1.271 -0.644 -0.371 -0.159 RESID 659 (L): -2.812 0.154 -0.864 -1.631 0.315 -1.149 RESID 660 (K): 0.680 -0.115 ----- 1.026 -0.707 1.518 RESID 661 (P): ----- -0.154 -6.102 0.504 0.098 ----- RESID 662 (S): -3.374 0.204 -2.790 -0.700 -1.109 0.278 RESID 663 (T): 4.251 -0.248 -1.174 -0.403 -1.730 -0.450 RESID 664 (L): -1.698 0.036 -6.008 0.089 -0.761 0.103 RESID 665 (R): -2.572 0.340 -6.136 -1.599 -0.880 0.053 RESID 666 (E): 4.368 0.197 2.748 0.017 -0.400 0.323 RESID 667 (L): 0.456 0.123 -4.971 0.433 1.687 0.967 RESID 668 (E): 1.299 -0.042 -6.121 0.118 0.770 0.984 RESID 669 (R): 3.043 -0.122 -7.119 0.594 -0.097 0.585 RESID 670 (Y): 0.164 -0.025 -5.219 1.026 -0.091 0.071 RESID 671 (V): 2.648 -0.538 -4.330 1.192 -0.217 0.295 RESID 672 (T): -0.015 -0.304 -1.658 -0.248 0.158 0.763 RESID 673 (S): -1.202 0.103 -1.042 -0.430 -0.226 -0.083 RESID 674 (C): -0.785 -0.148 -1.395 0.659 0.346 -0.786 RESID 675 (L): -1.092 0.197 -4.123 -1.830 0.541 -0.439 RESID 676 (R): 3.066 -0.168 -1.204 -0.010 -3.079 -0.272 RESID 677 (K): 6.159 -0.143 -0.484 -0.083 -0.672 0.143 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 72 Average Difference: 0.233 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 77 Average Difference: 0.010 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 3.723 ppm Count: 72 Average Difference: 2.272 +/- 2.970 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 77 Average Difference: 0.022 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 75 Average Difference: -0.114 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 72 Average Difference: -0.125 +/- 0.553 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.529 -0.971 RESID 601 (S): HA 4.451 4.451 4.591 -0.140 RESID 601 (S): C 176.730 176.730 174.256 2.474 RESID 601 (S): CA 58.451 58.451 58.175 0.276 RESID 601 (S): CB 63.953 63.953 63.894 0.059 RESID 601 (S): H 8.359 8.359 8.629 -0.270 RESID 602 (E): N 122.906 122.906 120.699 2.207 RESID 602 (E): HA 4.326 4.326 4.136 0.190 RESID 602 (E): C 174.634 174.634 175.305 -0.671 RESID 602 (E): CA 56.850 56.850 57.611 -0.761 RESID 602 (E): CB 30.233 30.233 28.850 1.383 RESID 602 (E): H 8.508 8.508 8.783 -0.275 RESID 603 (E): N 121.247 121.247 116.314 4.933 RESID 603 (E): HA 4.239 4.239 4.360 -0.121 RESID 603 (E): C 174.165 174.165 176.929 -2.764 RESID 603 (E): CA 56.889 56.889 57.335 -0.446 RESID 603 (E): CB 30.194 30.194 29.797 0.397 RESID 603 (E): H 8.380 8.380 8.155 0.225 RESID 604 (E): N 121.990 121.990 120.099 1.891 RESID 604 (E): HA 4.179 4.179 4.051 0.128 RESID 604 (E): C 174.400 174.400 176.921 -2.521 RESID 604 (E): CA 57.653 57.653 58.751 -1.098 RESID 604 (E): CB 30.122 30.122 29.251 0.871 RESID 604 (E): H 8.428 8.428 8.622 -0.194 RESID 605 (D): N 120.083 120.083 116.948 3.135 RESID 605 (D): HA 4.544 4.544 4.578 -0.034 RESID 605 (D): C 174.523 174.523 177.709 -3.186 RESID 605 (D): CA 54.877 54.877 55.042 -0.166 RESID 605 (D): CB 40.810 40.810 40.876 -0.066 RESID 605 (D): H 8.423 8.423 8.199 0.224 RESID 606 (K): N 120.570 120.570 118.944 1.626 RESID 606 (K): HA 4.270 4.270 4.127 0.143 RESID 606 (K): C 174.801 174.801 177.298 -2.497 RESID 606 (K): CA 56.528 56.528 57.438 -0.910 RESID 606 (K): CB 32.579 32.579 32.437 0.142 RESID 606 (K): H 8.060 8.060 7.962 0.098 RESID 607 (C): N 118.438 118.438 120.530 -2.092 RESID 607 (C): HA 4.369 4.369 4.282 0.087 RESID 607 (C): C 177.603 177.603 174.301 3.302 RESID 607 (C): CA 58.242 58.242 58.775 -0.533 RESID 607 (C): CB 27.989 27.989 28.062 -0.073 RESID 607 (C): H 8.061 8.061 7.656 0.405 RESID 608 (K): N 125.690 125.690 125.379 0.311 RESID 608 (K): HA 4.551 4.551 4.558 -0.007 RESID 608 (K): CA 54.516 54.516 52.916 1.600 RESID 608 (K): CB 32.766 32.766 32.261 0.505 RESID 608 (K): H 8.378 8.378 8.197 0.181 RESID 609 (P): HA 4.335 4.335 4.456 -0.121 RESID 609 (P): C 174.437 174.437 175.971 -1.534 RESID 609 (P): CA 63.188 63.188 62.846 0.342 RESID 609 (P): CB 32.229 32.229 32.248 -0.019 RESID 610 (M): N 122.149 122.149 120.338 1.811 RESID 610 (M): HA 4.646 4.646 4.608 0.038 RESID 610 (M): C 174.456 174.456 175.546 -1.090 RESID 610 (M): CA 56.029 56.029 54.217 1.812 RESID 610 (M): CB 35.912 35.912 33.273 2.639 RESID 610 (M): H 8.627 8.627 8.184 0.443 RESID 611 (S): N 119.481 119.481 118.665 0.816 RESID 611 (S): HA 4.541 4.541 4.264 0.277 RESID 611 (S): C 176.345 176.345 175.725 0.620 RESID 611 (S): CA 56.944 56.944 58.222 -1.278 RESID 611 (S): CB 65.731 65.731 64.368 1.363 RESID 611 (S): H 9.160 9.160 8.451 0.709 RESID 612 (Y): N 122.531 122.531 120.780 1.751 RESID 612 (Y): HA 3.982 3.982 4.150 -0.168 RESID 612 (Y): C 174.330 174.330 177.950 -3.620 RESID 612 (Y): CA 63.048 63.048 60.495 2.554 RESID 612 (Y): CB 38.093 38.093 37.468 0.625 RESID 612 (Y): H 9.159 9.159 8.510 0.649 RESID 613 (E): N 117.236 117.236 119.689 -2.453 RESID 613 (E): HA 3.838 3.838 3.985 -0.147 RESID 613 (E): C 181.728 181.728 179.015 2.713 RESID 613 (E): CA 59.956 59.956 60.150 -0.194 RESID 613 (E): CB 28.780 28.780 28.933 -0.153 RESID 613 (E): H 8.797 8.797 8.158 0.639 RESID 614 (E): N 120.018 120.018 118.513 1.505 RESID 614 (E): HA 3.970 3.970 3.914 0.056 RESID 614 (E): C 171.923 171.923 179.006 -7.083 RESID 614 (E): CA 59.598 59.598 59.651 -0.053 RESID 614 (E): CB 30.452 30.452 29.352 1.100 RESID 614 (E): H 7.784 7.784 7.652 0.132 RESID 615 (K): N 121.211 121.211 117.106 4.105 RESID 615 (K): HA 3.683 3.683 3.706 -0.023 RESID 615 (K): C 174.044 174.044 178.903 -4.859 RESID 615 (K): CA 60.233 60.233 58.911 1.322 RESID 615 (K): CB 33.466 33.466 31.790 1.676 RESID 615 (K): H 8.097 8.097 7.445 0.652 RESID 616 (R): N 119.207 119.207 120.427 -1.220 RESID 616 (R): HA 3.430 3.430 4.046 -0.616 RESID 616 (R): C 173.133 173.133 178.625 -5.492 RESID 616 (R): CA 59.140 59.140 58.685 0.455 RESID 616 (R): CB 29.621 29.621 29.368 0.253 RESID 616 (R): H 8.440 8.440 8.434 0.006 RESID 617 (Q): N 118.793 118.793 118.475 0.318 RESID 617 (Q): HA 3.727 3.727 4.175 -0.448 RESID 617 (Q): C 174.511 174.511 178.099 -3.588 RESID 617 (Q): CA 58.147 58.147 58.355 -0.208 RESID 617 (Q): CB 28.205 28.205 28.132 0.073 RESID 617 (Q): H 8.056 8.056 7.762 0.294 RESID 618 (L): N 120.233 120.233 119.571 0.662 RESID 618 (L): HA 4.184 4.184 3.946 0.238 RESID 618 (L): C 173.723 173.723 178.858 -5.135 RESID 618 (L): CA 57.754 57.754 57.832 -0.078 RESID 618 (L): CB 41.135 41.135 41.468 -0.333 RESID 618 (L): H 7.656 7.656 7.897 -0.241 RESID 619 (S): N 111.701 111.701 115.007 -3.306 RESID 619 (S): HA 3.685 3.685 4.142 -0.457 RESID 619 (S): C 173.637 173.637 176.862 -3.225 RESID 619 (S): CA 60.665 60.665 61.700 -1.035 RESID 619 (S): CB 63.231 63.231 63.049 0.182 RESID 619 (S): H 7.506 7.506 7.916 -0.410 RESID 620 (L): N 120.516 120.516 122.202 -1.686 RESID 620 (L): HA 4.006 4.006 4.114 -0.108 RESID 620 (L): C 181.061 181.061 178.116 2.945 RESID 620 (L): CA 58.042 58.042 57.956 0.086 RESID 620 (L): CB 41.536 41.536 42.035 -0.499 RESID 620 (L): H 7.930 7.930 7.291 0.639 RESID 621 (D): N 122.127 122.127 119.813 2.314 RESID 621 (D): HA 4.312 4.312 4.284 0.028 RESID 621 (D): C 171.744 171.744 178.987 -7.243 RESID 621 (D): CA 57.676 57.676 57.435 0.241 RESID 621 (D): CB 40.301 40.301 40.680 -0.379 RESID 621 (D): H 8.714 8.714 8.401 0.313 RESID 622 (I): N 120.694 120.694 118.046 2.648 RESID 622 (I): HA 3.652 3.652 3.706 -0.054 RESID 622 (I): C 173.704 173.704 177.311 -3.607 RESID 622 (I): CA 65.318 65.318 64.790 0.528 RESID 622 (I): CB 37.012 37.012 37.818 -0.806 RESID 622 (I): H 8.380 8.380 8.202 0.178 RESID 623 (N): N 115.690 115.690 115.922 -0.232 RESID 623 (N): HA 4.423 4.423 4.499 -0.076 RESID 623 (N): C 175.711 175.711 176.350 -0.639 RESID 623 (N): CA 55.665 55.665 55.472 0.193 RESID 623 (N): CB 39.922 39.922 38.862 1.060 RESID 623 (N): H 7.507 7.507 7.646 -0.139 RESID 624 (K): N 116.857 116.857 118.597 -1.740 RESID 624 (K): HA 4.345 4.345 4.152 0.193 RESID 624 (K): C 174.230 174.230 177.548 -3.318 RESID 624 (K): CA 56.340 56.340 57.622 -1.282 RESID 624 (K): CB 33.664 33.664 32.950 0.714 RESID 624 (K): H 7.640 7.640 7.852 -0.212 RESID 625 (L): N 120.598 120.598 121.248 -0.650 RESID 625 (L): HA 4.356 4.356 4.424 -0.068 RESID 625 (L): CA 53.334 53.334 52.977 0.357 RESID 625 (L): CB 41.274 41.274 40.662 0.612 RESID 625 (L): H 7.364 7.364 7.518 -0.154 RESID 626 (P): HA 4.646 4.646 4.522 0.124 RESID 626 (P): C 172.983 172.983 177.804 -4.821 RESID 626 (P): CA 62.363 62.363 62.390 -0.027 RESID 626 (P): CB 32.472 32.472 32.748 -0.276 RESID 627 (G): N 110.913 110.913 109.047 1.866 RESID 627 (G): C 174.242 174.242 176.360 -2.118 RESID 627 (G): CA 48.589 48.589 47.150 1.439 RESID 627 (G): H 8.964 8.964 8.649 0.315 RESID 628 (E): N 119.239 119.239 121.349 -2.110 RESID 628 (E): HA 4.384 4.384 4.053 0.331 RESID 628 (E): C 172.733 172.733 179.130 -6.397 RESID 628 (E): CA 59.310 59.310 59.795 -0.485 RESID 628 (E): CB 28.840 28.840 29.342 -0.502 RESID 628 (E): H 9.493 9.493 8.826 0.667 RESID 629 (K): N 116.420 116.420 118.939 -2.519 RESID 629 (K): HA 4.665 4.665 4.151 0.514 RESID 629 (K): C 172.340 172.340 179.001 -6.661 RESID 629 (K): CA 55.558 55.558 58.898 -3.340 RESID 629 (K): CB 32.589 32.589 32.427 0.162 RESID 629 (K): H 8.017 8.017 7.672 0.345 RESID 630 (L): N 120.446 120.446 120.590 -0.144 RESID 630 (L): HA 4.116 4.116 3.983 0.133 RESID 630 (L): C 172.942 172.942 178.595 -5.653 RESID 630 (L): CA 57.244 57.244 58.218 -0.974 RESID 630 (L): CB 42.592 42.592 41.945 0.647 RESID 630 (L): H 7.960 7.960 7.702 0.258 RESID 631 (G): N 107.478 107.478 105.918 1.560 RESID 631 (G): C 174.674 174.674 176.068 -1.394 RESID 631 (G): CA 47.719 47.719 47.520 0.199 RESID 631 (G): H 8.126 8.126 8.706 -0.580 RESID 632 (R): N 120.720 120.720 120.133 0.587 RESID 632 (R): HA 4.024 4.024 4.066 -0.042 RESID 632 (R): C 173.548 173.548 178.652 -5.104 RESID 632 (R): CA 57.325 57.325 59.044 -1.719 RESID 632 (R): CB 28.836 28.836 30.117 -1.281 RESID 632 (R): H 7.701 7.701 7.611 0.090 RESID 633 (V): N 118.875 118.875 119.820 -0.945 RESID 633 (V): HA 3.249 3.249 3.645 -0.396 RESID 633 (V): C 174.956 174.956 177.766 -2.810 RESID 633 (V): CA 66.759 66.759 66.255 0.504 RESID 633 (V): CB 30.461 30.461 31.681 -1.220 RESID 633 (V): H 6.956 6.956 7.222 -0.266 RESID 634 (V): N 117.257 117.257 119.256 -1.999 RESID 634 (V): HA 2.943 2.943 3.554 -0.611 RESID 634 (V): C 174.441 174.441 176.738 -2.297 RESID 634 (V): CA 67.280 67.280 65.751 1.529 RESID 634 (V): CB 31.065 31.065 31.871 -0.806 RESID 634 (V): H 6.967 6.967 8.239 -1.272 RESID 635 (H): N 117.724 117.724 118.689 -0.965 RESID 635 (H): HA 4.263 4.263 4.274 -0.011 RESID 635 (H): C 172.614 172.614 177.578 -4.964 RESID 635 (H): CA 59.873 59.873 60.098 -0.225 RESID 635 (H): CB 31.137 31.137 29.969 1.168 RESID 635 (H): H 7.643 7.643 7.567 0.076 RESID 636 (I): N 121.433 121.433 119.421 2.012 RESID 636 (I): HA 3.419 3.419 3.638 -0.219 RESID 636 (I): C 173.995 173.995 177.682 -3.687 RESID 636 (I): CA 66.007 66.007 64.957 1.050 RESID 636 (I): CB 38.107 38.107 37.564 0.543 RESID 636 (I): H 8.468 8.468 7.767 0.701 RESID 637 (I): N 117.186 117.186 119.966 -2.780 RESID 637 (I): HA 3.422 3.422 3.526 -0.104 RESID 637 (I): C 173.876 173.876 177.904 -4.028 RESID 637 (I): CA 65.449 65.449 65.689 -0.240 RESID 637 (I): CB 37.358 37.358 37.547 -0.189 RESID 637 (I): H 7.544 7.544 7.693 -0.149 RESID 638 (Q): N 115.896 115.896 115.816 0.080 RESID 638 (Q): HA 3.894 3.894 3.950 -0.056 RESID 638 (Q): C 173.121 173.121 176.841 -3.720 RESID 638 (Q): CA 58.915 58.915 58.205 0.711 RESID 638 (Q): CB 28.260 28.260 28.487 -0.227 RESID 638 (Q): H 8.656 8.656 7.945 0.711 RESID 639 (S): N 111.390 111.390 114.312 -2.922 RESID 639 (S): HA 4.151 4.151 4.392 -0.241 RESID 639 (S): C 175.580 175.580 175.827 -0.247 RESID 639 (S): CA 60.556 60.556 59.920 0.636 RESID 639 (S): CB 63.382 63.382 63.727 -0.346 RESID 639 (S): H 8.008 8.008 7.808 0.200 RESID 640 (R): N 118.599 118.599 120.227 -1.628 RESID 640 (R): HA 4.371 4.371 4.545 -0.174 RESID 640 (R): C 174.712 174.712 175.078 -0.366 RESID 640 (R): CA 56.354 56.354 54.858 1.496 RESID 640 (R): CB 32.876 32.876 31.102 1.774 RESID 640 (R): H 7.502 7.502 7.862 -0.360 RESID 641 (E): N 117.907 117.907 119.228 -1.321 RESID 641 (E): HA 4.881 4.881 4.691 0.190 RESID 641 (E): CA 53.274 53.274 52.532 0.742 RESID 641 (E): CB 28.751 28.751 31.002 -2.251 RESID 641 (E): H 7.906 7.906 7.612 0.294 RESID 642 (P): HA 4.429 4.429 4.393 0.036 RESID 642 (P): C 173.467 173.467 177.381 -3.914 RESID 642 (P): CA 64.119 64.119 64.353 -0.234 RESID 642 (P): CB 31.794 31.794 31.879 -0.085 RESID 643 (S): N 113.841 113.841 112.812 1.029 RESID 643 (S): HA 4.423 4.423 4.318 0.105 RESID 643 (S): C 176.436 176.436 174.435 2.001 RESID 643 (S): CA 58.929 58.929 59.211 -0.282 RESID 643 (S): CB 63.473 63.473 63.119 0.354 RESID 643 (S): H 8.307 8.307 8.189 0.118 RESID 644 (L): N 123.432 123.432 123.701 -0.269 RESID 644 (L): HA 4.366 4.366 4.157 0.209 RESID 644 (L): C 173.751 173.751 176.498 -2.747 RESID 644 (L): CA 55.360 55.360 55.832 -0.472 RESID 644 (L): CB 41.663 41.663 41.465 0.198 RESID 644 (L): H 7.990 7.990 7.245 0.745 RESID 645 (K): N 122.030 122.030 124.124 -2.094 RESID 645 (K): HA 4.208 4.208 4.387 -0.179 RESID 645 (K): C 175.107 175.107 175.787 -0.680 RESID 645 (K): CA 57.102 57.102 55.661 1.441 RESID 645 (K): CB 32.667 32.667 32.831 -0.164 RESID 645 (K): H 8.087 8.087 8.098 -0.011 RESID 646 (N): N 119.897 119.897 117.909 1.988 RESID 646 (N): HA 4.863 4.863 4.758 0.105 RESID 646 (N): C 176.439 176.439 175.650 0.789 RESID 646 (N): CA 52.888 52.888 53.858 -0.970 RESID 646 (N): CB 38.910 38.910 39.620 -0.710 RESID 646 (N): H 8.410 8.410 8.123 0.287 RESID 647 (S): N 116.088 116.088 116.012 0.076 RESID 647 (S): HA 4.426 4.426 4.503 -0.077 RESID 647 (S): C 177.489 177.489 173.982 3.507 RESID 647 (S): CA 59.255 59.255 59.226 0.029 RESID 647 (S): CB 63.884 63.884 63.236 0.648 RESID 647 (S): H 8.169 8.169 8.533 -0.364 RESID 648 (N): N 122.226 122.226 120.143 2.083 RESID 648 (N): HA 5.045 5.045 5.148 -0.103 RESID 648 (N): CA 50.791 50.791 50.795 -0.004 RESID 648 (N): CB 39.395 39.395 39.971 -0.576 RESID 648 (N): H 8.508 8.508 7.874 0.634 RESID 649 (P): HA 4.437 4.437 4.505 -0.068 RESID 649 (P): C 174.842 174.842 175.794 -0.952 RESID 649 (P): CA 64.200 64.200 63.947 0.253 RESID 649 (P): CB 32.345 32.345 31.930 0.415 RESID 650 (D): N 115.531 115.531 117.340 -1.809 RESID 650 (D): HA 4.799 4.799 4.586 0.213 RESID 650 (D): C 176.762 176.762 175.194 1.568 RESID 650 (D): CA 54.082 54.082 53.913 0.169 RESID 650 (D): CB 42.074 42.074 40.241 1.833 RESID 650 (D): H 8.152 8.152 8.323 -0.171 RESID 651 (E): N 118.623 118.623 119.649 -1.026 RESID 651 (E): HA 5.426 5.426 4.458 0.968 RESID 651 (E): C 177.397 177.397 174.095 3.302 RESID 651 (E): CA 55.809 55.809 56.148 -0.339 RESID 651 (E): CB 33.314 33.314 32.455 0.859 RESID 651 (E): H 7.495 7.495 7.558 -0.063 RESID 652 (I): N 123.206 123.206 122.719 0.487 RESID 652 (I): HA 4.527 4.527 4.400 0.127 RESID 652 (I): C 177.606 177.606 174.133 3.473 RESID 652 (I): CA 59.728 59.728 60.600 -0.872 RESID 652 (I): CB 40.912 40.912 41.285 -0.373 RESID 652 (I): H 9.112 9.112 8.252 0.860 RESID 653 (E): N 127.136 127.136 127.447 -0.311 RESID 653 (E): HA 4.797 4.797 4.488 0.309 RESID 653 (E): C 176.279 176.279 174.804 1.475 RESID 653 (E): CA 55.445 55.445 55.144 0.301 RESID 653 (E): CB 31.427 31.427 30.017 1.410 RESID 653 (E): H 8.618 8.618 8.561 0.057 RESID 654 (I): N 125.297 125.297 127.190 -1.893 RESID 654 (I): HA 3.901 3.901 4.023 -0.122 RESID 654 (I): C 178.345 178.345 175.026 3.319 RESID 654 (I): CA 60.670 60.670 60.837 -0.167 RESID 654 (I): CB 39.356 39.356 38.286 1.070 RESID 654 (I): H 8.957 8.957 8.350 0.607 RESID 655 (D): N 125.913 125.913 128.251 -2.338 RESID 655 (D): HA 5.236 5.236 4.734 0.502 RESID 655 (D): C 173.152 173.152 176.248 -3.096 RESID 655 (D): CA 51.504 51.504 52.568 -1.063 RESID 655 (D): CB 41.593 41.593 40.711 0.882 RESID 655 (D): H 8.506 8.506 8.276 0.230 RESID 656 (F): N 122.277 122.277 123.012 -0.735 RESID 656 (F): HA 3.975 3.975 4.182 -0.207 RESID 656 (F): C 174.703 174.703 175.902 -1.199 RESID 656 (F): CA 61.588 61.588 59.443 2.145 RESID 656 (F): CB 38.778 38.778 38.710 0.068 RESID 656 (F): H 9.289 9.289 8.418 0.871 RESID 657 (E): N 114.858 114.858 116.649 -1.791 RESID 657 (E): HA 4.341 4.341 4.189 0.152 RESID 657 (E): C 173.470 173.470 177.386 -3.916 RESID 657 (E): CA 58.309 58.309 58.514 -0.205 RESID 657 (E): CB 30.093 30.093 28.912 1.181 RESID 657 (E): H 8.673 8.673 8.284 0.389 RESID 658 (T): N 106.278 106.278 111.829 -5.551 RESID 658 (T): HA 4.519 4.519 4.383 0.136 RESID 658 (T): C 176.322 176.322 175.125 1.197 RESID 658 (T): CA 61.351 61.351 62.243 -0.892 RESID 658 (T): CB 69.766 69.766 70.357 -0.591 RESID 658 (T): H 7.525 7.525 7.730 -0.205 RESID 659 (L): N 121.640 121.640 123.464 -1.824 RESID 659 (L): HA 4.380 4.380 4.296 0.084 RESID 659 (L): C 174.995 174.995 177.053 -2.058 RESID 659 (L): CA 54.489 54.489 56.098 -1.609 RESID 659 (L): CB 43.383 43.383 42.796 0.587 RESID 659 (L): H 6.672 6.672 8.049 -1.377 RESID 660 (K): N 123.396 123.396 123.190 0.206 RESID 660 (K): HA 4.457 4.457 4.664 -0.207 RESID 660 (K): CA 55.679 55.679 54.583 1.096 RESID 660 (K): CB 31.727 31.727 32.729 -1.002 RESID 660 (K): H 10.024 10.024 8.426 1.598 RESID 661 (P): HA 4.183 4.183 4.327 -0.144 RESID 661 (P): C 172.798 172.798 178.577 -5.779 RESID 661 (P): CA 66.160 66.160 65.693 0.467 RESID 661 (P): CB 32.020 32.020 32.060 -0.041 RESID 662 (S): N 110.281 110.281 115.158 -4.877 RESID 662 (S): HA 4.310 4.310 4.046 0.264 RESID 662 (S): C 173.679 173.679 176.175 -2.496 RESID 662 (S): CA 60.823 60.823 61.654 -0.831 RESID 662 (S): CB 61.735 61.735 62.746 -1.011 RESID 662 (S): H 8.581 8.581 8.714 -0.133 RESID 663 (T): N 122.407 122.407 118.118 4.289 RESID 663 (T): HA 3.790 3.790 4.085 -0.295 RESID 663 (T): C 175.149 175.149 176.286 -1.137 RESID 663 (T): CA 65.916 65.916 65.874 0.042 RESID 663 (T): CB 67.230 67.230 68.767 -1.538 RESID 663 (T): H 7.373 7.373 7.929 -0.556 RESID 664 (L): N 120.971 120.971 122.379 -1.408 RESID 664 (L): HA 3.801 3.801 3.855 -0.054 RESID 664 (L): C 172.376 172.376 178.381 -6.005 RESID 664 (L): CA 58.590 58.590 58.917 -0.327 RESID 664 (L): CB 40.907 40.907 41.597 -0.690 RESID 664 (L): H 8.043 8.043 7.559 0.484 RESID 665 (R): N 115.708 115.708 118.180 -2.472 RESID 665 (R): HA 4.208 4.208 3.906 0.302 RESID 665 (R): C 172.535 172.535 178.655 -6.120 RESID 665 (R): CA 57.483 57.483 58.842 -1.359 RESID 665 (R): CB 28.990 28.990 29.701 -0.711 RESID 665 (R): H 8.357 8.357 8.021 0.336 RESID 666 (E): N 122.889 122.889 118.938 3.951 RESID 666 (E): HA 4.205 4.205 4.133 0.072 RESID 666 (E): C 181.636 181.636 179.224 2.412 RESID 666 (E): CA 59.678 59.678 59.630 0.048 RESID 666 (E): CB 28.825 28.825 29.392 -0.567 RESID 666 (E): H 7.921 7.921 7.687 0.234 RESID 667 (L): N 119.805 119.805 118.815 0.990 RESID 667 (L): HA 4.126 4.126 4.173 -0.047 RESID 667 (L): C 173.545 173.545 178.649 -5.104 RESID 667 (L): CA 58.106 58.106 57.480 0.626 RESID 667 (L): CB 43.071 43.071 41.692 1.379 RESID 667 (L): H 8.534 8.534 7.539 0.995 RESID 668 (E): N 120.485 120.485 119.577 0.908 RESID 668 (E): HA 3.807 3.807 3.920 -0.113 RESID 668 (E): C 172.719 172.719 179.186 -6.467 RESID 668 (E): CA 59.944 59.944 59.707 0.237 RESID 668 (E): CB 30.176 30.176 29.404 0.772 RESID 668 (E): H 8.697 8.697 7.685 1.012 RESID 669 (R): N 120.405 120.405 118.537 1.868 RESID 669 (R): HA 4.020 4.020 4.161 -0.141 RESID 669 (R): C 172.129 172.129 178.900 -6.771 RESID 669 (R): CA 59.942 59.942 59.466 0.476 RESID 669 (R): CB 30.338 30.338 30.483 -0.145 RESID 669 (R): H 8.214 8.214 8.096 0.118 RESID 670 (Y): N 120.203 120.203 120.034 0.169 RESID 670 (Y): HA 4.350 4.350 4.366 -0.016 RESID 670 (Y): C 172.860 172.860 178.116 -5.256 RESID 670 (Y): CA 61.338 61.338 61.593 -0.255 RESID 670 (Y): CB 38.272 38.272 38.497 -0.225 RESID 670 (Y): H 8.041 8.041 7.483 0.558 RESID 671 (V): N 121.488 121.488 118.739 2.749 RESID 671 (V): HA 3.144 3.144 3.750 -0.606 RESID 671 (V): C 173.325 173.325 177.828 -4.503 RESID 671 (V): CA 67.488 67.488 66.238 1.250 RESID 671 (V): CB 31.439 31.439 31.427 0.012 RESID 671 (V): H 9.235 9.235 8.864 0.371 RESID 672 (T): N 115.337 115.337 115.539 -0.202 RESID 672 (T): HA 3.784 3.784 4.129 -0.345 RESID 672 (T): C 174.742 174.742 176.693 -1.951 RESID 672 (T): CA 66.890 66.890 67.004 -0.114 RESID 672 (T): CB 68.445 68.445 68.198 0.247 RESID 672 (T): H 8.461 8.461 7.647 0.814 RESID 673 (S): N 116.636 116.636 117.874 -1.238 RESID 673 (S): HA 4.245 4.245 4.151 0.094 RESID 673 (S): C 175.306 175.306 176.081 -0.775 RESID 673 (S): CA 61.461 61.461 61.599 -0.138 RESID 673 (S): CB 62.786 62.786 63.010 -0.224 RESID 673 (S): H 7.573 7.573 7.645 -0.072 RESID 674 (C): N 118.474 118.474 118.101 0.373 RESID 674 (C): HA 4.181 4.181 4.377 -0.196 RESID 674 (C): C 175.008 175.008 176.749 -1.741 RESID 674 (C): CA 62.201 62.201 61.485 0.716 RESID 674 (C): CB 27.964 27.964 28.310 -0.346 RESID 674 (C): H 7.516 7.516 7.649 -0.133 RESID 675 (L): N 118.335 118.335 120.351 -2.016 RESID 675 (L): HA 4.318 4.318 4.238 0.080 RESID 675 (L): C 174.067 174.067 176.664 -2.597 RESID 675 (L): CA 55.465 55.465 56.483 -1.018 RESID 675 (L): CB 42.618 42.618 42.475 0.143 RESID 675 (L): H 7.687 7.687 8.074 -0.387 RESID 676 (R): N 119.371 119.371 116.976 2.395 RESID 676 (R): HA 4.282 4.282 4.037 0.245 RESID 676 (R): C 175.345 175.345 175.928 -0.583 RESID 676 (R): CA 56.452 56.452 57.053 -0.601 RESID 676 (R): CB 30.221 30.221 27.516 2.705 RESID 676 (R): H 7.814 7.814 8.025 -0.211 RESID 677 (K): N 121.697 121.697 121.426 0.271 RESID 677 (K): HA 4.278 4.278 4.180 0.098 RESID 677 (K): C 174.921 174.921 177.297 -2.376 RESID 677 (K): CA 56.387 56.387 57.070 -0.683 RESID 677 (K): CB 32.960 32.960 33.176 -0.216 RESID 677 (K): H 8.054 8.054 8.264 -0.210 N HA C CA CB H RESID 602 (E): 2.207 0.190 -0.671 -0.761 1.383 -0.275 RESID 603 (E): 4.933 -0.121 -2.764 -0.446 0.397 0.225 RESID 604 (E): 1.891 0.128 -2.521 -1.098 0.871 -0.194 RESID 605 (D): 3.135 -0.034 -3.186 -0.166 -0.066 0.224 RESID 606 (K): 1.626 0.143 -2.497 -0.910 0.142 0.098 RESID 607 (C): -2.092 0.087 3.302 -0.533 -0.073 0.405 RESID 608 (K): 0.311 -0.007 ----- 1.600 0.505 0.181 RESID 609 (P): ----- -0.121 -1.534 0.342 -0.019 ----- RESID 610 (M): 1.811 0.038 -1.090 1.812 2.639 0.443 RESID 611 (S): 0.816 0.277 0.620 -1.278 1.363 0.709 RESID 612 (Y): 1.751 -0.168 -3.620 2.554 0.625 0.649 RESID 613 (E): -2.453 -0.147 2.713 -0.194 -0.153 0.639 RESID 614 (E): 1.505 0.056 -7.083 -0.053 1.100 0.132 RESID 615 (K): 4.105 -0.023 -4.859 1.322 1.676 0.652 RESID 616 (R): -1.220 -0.616 -5.492 0.455 0.253 0.006 RESID 617 (Q): 0.318 -0.448 -3.588 -0.208 0.073 0.294 RESID 618 (L): 0.662 0.238 -5.135 -0.078 -0.333 -0.241 RESID 619 (S): -3.306 -0.457 -3.225 -1.035 0.182 -0.410 RESID 620 (L): -1.686 -0.108 2.945 0.086 -0.499 0.639 RESID 621 (D): 2.314 0.028 -7.243 0.241 -0.379 0.313 RESID 622 (I): 2.648 -0.054 -3.607 0.528 -0.806 0.178 RESID 623 (N): -0.232 -0.076 -0.639 0.193 1.060 -0.139 RESID 624 (K): -1.740 0.193 -3.318 -1.282 0.714 -0.212 RESID 625 (L): -0.650 -0.068 ----- 0.357 0.612 -0.154 RESID 626 (P): ----- 0.124 -4.821 -0.027 -0.276 ----- RESID 627 (G): 1.866 ----- -2.118 1.439 ----- 0.315 RESID 628 (E): -2.110 0.331 -6.397 -0.485 -0.502 0.667 RESID 629 (K): -2.519 0.514 -6.661 -3.340 0.162 0.345 RESID 630 (L): -0.144 0.133 -5.653 -0.974 0.647 0.258 RESID 631 (G): 1.560 ----- -1.394 0.199 ----- -0.580 RESID 632 (R): 0.587 -0.042 -5.104 -1.719 -1.281 0.090 RESID 633 (V): -0.945 -0.396 -2.810 0.504 -1.220 -0.266 RESID 634 (V): -1.999 -0.611 -2.297 1.529 -0.806 -1.272 RESID 635 (H): -0.965 -0.011 -4.964 -0.225 1.168 0.076 RESID 636 (I): 2.012 -0.219 -3.687 1.050 0.543 0.701 RESID 637 (I): -2.780 -0.104 -4.028 -0.240 -0.189 -0.149 RESID 638 (Q): 0.080 -0.056 -3.720 0.711 -0.227 0.711 RESID 639 (S): -2.922 -0.241 -0.247 0.636 -0.346 0.200 RESID 640 (R): -1.628 -0.174 -0.366 1.496 1.774 -0.360 RESID 641 (E): -1.321 0.190 ----- 0.742 -2.251 0.294 RESID 642 (P): ----- 0.036 -3.914 -0.234 -0.085 ----- RESID 643 (S): 1.029 0.105 2.001 -0.282 0.354 0.118 RESID 644 (L): -0.269 0.209 -2.747 -0.472 0.198 0.745 RESID 645 (K): -2.094 -0.179 -0.680 1.441 -0.164 -0.011 RESID 646 (N): 1.988 0.105 0.789 -0.970 -0.710 0.287 RESID 647 (S): 0.076 -0.077 3.507 0.029 0.648 -0.364 RESID 648 (N): 2.083 -0.103 ----- -0.004 -0.576 0.634 RESID 649 (P): ----- -0.068 -0.952 0.253 0.415 ----- RESID 650 (D): -1.809 0.213 1.568 0.169 1.833 -0.171 RESID 651 (E): -1.026 0.968 3.302 -0.339 0.859 -0.063 RESID 652 (I): 0.487 0.127 3.473 -0.872 -0.373 0.860 RESID 653 (E): -0.311 0.309 1.475 0.301 1.410 0.057 RESID 654 (I): -1.893 -0.122 3.319 -0.167 1.070 0.607 RESID 655 (D): -2.338 0.502 -3.096 -1.063 0.882 0.230 RESID 656 (F): -0.735 -0.207 -1.199 2.145 0.068 0.871 RESID 657 (E): -1.791 0.152 -3.916 -0.205 1.181 0.389 RESID 658 (T): -5.551 0.136 1.197 -0.892 -0.591 -0.205 RESID 659 (L): -1.824 0.084 -2.058 -1.609 0.587 -1.377 RESID 660 (K): 0.206 -0.207 ----- 1.096 -1.002 1.598 RESID 661 (P): ----- -0.144 -5.779 0.467 -0.041 ----- RESID 662 (S): -4.877 0.264 -2.496 -0.831 -1.011 -0.133 RESID 663 (T): 4.289 -0.295 -1.137 0.042 -1.538 -0.556 RESID 664 (L): -1.408 -0.054 -6.005 -0.327 -0.690 0.484 RESID 665 (R): -2.472 0.302 -6.120 -1.359 -0.711 0.336 RESID 666 (E): 3.951 0.072 2.412 0.048 -0.567 0.234 RESID 667 (L): 0.990 -0.047 -5.104 0.626 1.379 0.995 RESID 668 (E): 0.908 -0.113 -6.467 0.237 0.772 1.012 RESID 669 (R): 1.868 -0.141 -6.771 0.476 -0.145 0.118 RESID 670 (Y): 0.169 -0.016 -5.256 -0.255 -0.225 0.558 RESID 671 (V): 2.749 -0.606 -4.503 1.250 0.012 0.371 RESID 672 (T): -0.202 -0.345 -1.951 -0.114 0.247 0.814 RESID 673 (S): -1.238 0.094 -0.775 -0.138 -0.224 -0.072 RESID 674 (C): 0.373 -0.196 -1.741 0.716 -0.346 -0.133 RESID 675 (L): -2.016 0.080 -2.597 -1.018 0.143 -0.387 RESID 676 (R): 2.395 0.245 -0.583 -0.601 2.705 -0.211 RESID 677 (K): 0.271 0.098 -2.376 -0.683 -0.216 -0.210 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 72 Average Difference: 0.050 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 77 Average Difference: -0.006 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 3.689 ppm Count: 72 Average Difference: 2.215 +/- 2.971 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 77 Average Difference: 0.002 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 75 Average Difference: -0.188 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 72 Average Difference: -0.172 +/- 0.493 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 116.271 0.287 RESID 601 (S): HA 4.451 4.451 4.131 0.320 RESID 601 (S): C 176.730 176.730 173.993 2.737 RESID 601 (S): CA 58.451 58.451 60.365 -1.914 RESID 601 (S): CB 63.953 63.953 62.443 1.510 RESID 601 (S): H 8.359 8.359 8.964 -0.605 RESID 602 (E): N 122.906 122.906 120.110 2.796 RESID 602 (E): HA 4.326 4.326 3.904 0.422 RESID 602 (E): C 174.634 174.634 174.811 -0.177 RESID 602 (E): CA 56.850 56.850 57.496 -0.646 RESID 602 (E): CB 30.233 30.233 28.322 1.911 RESID 602 (E): H 8.508 8.508 8.539 -0.031 RESID 603 (E): N 121.247 121.247 116.755 4.492 RESID 603 (E): HA 4.239 4.239 4.244 -0.005 RESID 603 (E): C 174.165 174.165 176.939 -2.774 RESID 603 (E): CA 56.889 56.889 57.115 -0.226 RESID 603 (E): CB 30.194 30.194 30.076 0.118 RESID 603 (E): H 8.380 8.380 8.444 -0.064 RESID 604 (E): N 121.990 121.990 120.128 1.862 RESID 604 (E): HA 4.179 4.179 4.077 0.102 RESID 604 (E): C 174.400 174.400 178.185 -3.785 RESID 604 (E): CA 57.653 57.653 59.122 -1.469 RESID 604 (E): CB 30.122 30.122 29.131 0.991 RESID 604 (E): H 8.428 8.428 8.434 -0.006 RESID 605 (D): N 120.083 120.083 117.990 2.093 RESID 605 (D): HA 4.544 4.544 4.390 0.154 RESID 605 (D): C 174.523 174.523 177.227 -2.704 RESID 605 (D): CA 54.877 54.877 56.877 -2.000 RESID 605 (D): CB 40.810 40.810 40.284 0.526 RESID 605 (D): H 8.423 8.423 8.519 -0.096 RESID 606 (K): N 120.570 120.570 117.411 3.159 RESID 606 (K): HA 4.270 4.270 4.141 0.129 RESID 606 (K): C 174.801 174.801 176.923 -2.122 RESID 606 (K): CA 56.528 56.528 57.153 -0.625 RESID 606 (K): CB 32.579 32.579 32.713 -0.134 RESID 606 (K): H 8.060 8.060 7.800 0.260 RESID 607 (C): N 118.438 118.438 120.372 -1.934 RESID 607 (C): HA 4.369 4.369 4.227 0.142 RESID 607 (C): C 177.603 177.603 174.364 3.239 RESID 607 (C): CA 58.242 58.242 60.279 -2.037 RESID 607 (C): CB 27.989 27.989 26.387 1.602 RESID 607 (C): H 8.061 8.061 7.542 0.519 RESID 608 (K): N 125.690 125.690 128.366 -2.676 RESID 608 (K): HA 4.551 4.551 4.569 -0.018 RESID 608 (K): CA 54.516 54.516 54.077 0.439 RESID 608 (K): CB 32.766 32.766 32.372 0.394 RESID 608 (K): H 8.378 8.378 8.113 0.265 RESID 609 (P): HA 4.335 4.335 4.433 -0.098 RESID 609 (P): C 174.437 174.437 175.970 -1.533 RESID 609 (P): CA 63.188 63.188 62.670 0.518 RESID 609 (P): CB 32.229 32.229 32.200 0.029 RESID 610 (M): N 122.149 122.149 120.116 2.033 RESID 610 (M): HA 4.646 4.646 4.650 -0.004 RESID 610 (M): C 174.456 174.456 175.210 -0.754 RESID 610 (M): CA 56.029 56.029 54.124 1.905 RESID 610 (M): CB 35.912 35.912 33.867 2.045 RESID 610 (M): H 8.627 8.627 8.353 0.274 RESID 611 (S): N 119.481 119.481 118.089 1.392 RESID 611 (S): HA 4.541 4.541 4.544 -0.003 RESID 611 (S): C 176.345 176.345 175.732 0.613 RESID 611 (S): CA 56.944 56.944 56.810 0.134 RESID 611 (S): CB 65.731 65.731 65.038 0.693 RESID 611 (S): H 9.160 9.160 8.406 0.754 RESID 612 (Y): N 122.531 122.531 119.632 2.899 RESID 612 (Y): HA 3.982 3.982 4.186 -0.204 RESID 612 (Y): C 174.330 174.330 177.563 -3.233 RESID 612 (Y): CA 63.048 63.048 60.567 2.481 RESID 612 (Y): CB 38.093 38.093 37.218 0.875 RESID 612 (Y): H 9.159 9.159 8.589 0.570 RESID 613 (E): N 117.236 117.236 120.569 -3.333 RESID 613 (E): HA 3.838 3.838 4.141 -0.303 RESID 613 (E): C 181.728 181.728 178.830 2.898 RESID 613 (E): CA 59.956 59.956 60.085 -0.129 RESID 613 (E): CB 28.780 28.780 28.697 0.083 RESID 613 (E): H 8.797 8.797 8.373 0.424 RESID 614 (E): N 120.018 120.018 117.848 2.170 RESID 614 (E): HA 3.970 3.970 4.087 -0.117 RESID 614 (E): C 171.923 171.923 178.912 -6.989 RESID 614 (E): CA 59.598 59.598 58.754 0.844 RESID 614 (E): CB 30.452 30.452 29.290 1.162 RESID 614 (E): H 7.784 7.784 8.454 -0.670 RESID 615 (K): N 121.211 121.211 120.247 0.964 RESID 615 (K): HA 3.683 3.683 3.829 -0.146 RESID 615 (K): C 174.044 174.044 178.819 -4.775 RESID 615 (K): CA 60.233 60.233 59.693 0.540 RESID 615 (K): CB 33.466 33.466 32.580 0.886 RESID 615 (K): H 8.097 8.097 8.445 -0.348 RESID 616 (R): N 119.207 119.207 119.151 0.056 RESID 616 (R): HA 3.430 3.430 4.168 -0.738 RESID 616 (R): C 173.133 173.133 178.990 -5.857 RESID 616 (R): CA 59.140 59.140 58.812 0.328 RESID 616 (R): CB 29.621 29.621 29.287 0.334 RESID 616 (R): H 8.440 8.440 8.526 -0.086 RESID 617 (Q): N 118.793 118.793 119.300 -0.507 RESID 617 (Q): HA 3.727 3.727 4.197 -0.470 RESID 617 (Q): C 174.511 174.511 177.905 -3.394 RESID 617 (Q): CA 58.147 58.147 58.388 -0.241 RESID 617 (Q): CB 28.205 28.205 28.360 -0.155 RESID 617 (Q): H 8.056 8.056 7.814 0.242 RESID 618 (L): N 120.233 120.233 118.610 1.623 RESID 618 (L): HA 4.184 4.184 4.185 -0.001 RESID 618 (L): C 173.723 173.723 178.484 -4.761 RESID 618 (L): CA 57.754 57.754 58.054 -0.300 RESID 618 (L): CB 41.135 41.135 41.229 -0.094 RESID 618 (L): H 7.656 7.656 7.642 0.014 RESID 619 (S): N 111.701 111.701 116.241 -4.540 RESID 619 (S): HA 3.685 3.685 4.297 -0.612 RESID 619 (S): C 173.637 173.637 176.901 -3.264 RESID 619 (S): CA 60.665 60.665 61.419 -0.753 RESID 619 (S): CB 63.231 63.231 63.368 -0.137 RESID 619 (S): H 7.506 7.506 8.269 -0.763 RESID 620 (L): N 120.516 120.516 123.311 -2.795 RESID 620 (L): HA 4.006 4.006 4.163 -0.157 RESID 620 (L): C 181.061 181.061 178.012 3.049 RESID 620 (L): CA 58.042 58.042 57.891 0.151 RESID 620 (L): CB 41.536 41.536 42.160 -0.625 RESID 620 (L): H 7.930 7.930 7.534 0.396 RESID 621 (D): N 122.127 122.127 120.236 1.891 RESID 621 (D): HA 4.312 4.312 4.292 0.020 RESID 621 (D): C 171.744 171.744 178.987 -7.243 RESID 621 (D): CA 57.676 57.676 58.100 -0.424 RESID 621 (D): CB 40.301 40.301 40.609 -0.308 RESID 621 (D): H 8.714 8.714 8.377 0.337 RESID 622 (I): N 120.694 120.694 117.754 2.940 RESID 622 (I): HA 3.652 3.652 3.729 -0.077 RESID 622 (I): C 173.704 173.704 177.203 -3.499 RESID 622 (I): CA 65.318 65.318 65.013 0.305 RESID 622 (I): CB 37.012 37.012 37.974 -0.962 RESID 622 (I): H 8.380 8.380 7.597 0.783 RESID 623 (N): N 115.690 115.690 116.292 -0.602 RESID 623 (N): HA 4.423 4.423 4.500 -0.077 RESID 623 (N): C 175.711 175.711 176.411 -0.700 RESID 623 (N): CA 55.665 55.665 55.616 0.049 RESID 623 (N): CB 39.922 39.922 38.791 1.131 RESID 623 (N): H 7.507 7.507 7.676 -0.169 RESID 624 (K): N 116.857 116.857 118.524 -1.667 RESID 624 (K): HA 4.345 4.345 4.161 0.184 RESID 624 (K): C 174.230 174.230 177.627 -3.397 RESID 624 (K): CA 56.340 56.340 57.629 -1.288 RESID 624 (K): CB 33.664 33.664 32.946 0.718 RESID 624 (K): H 7.640 7.640 7.913 -0.273 RESID 625 (L): N 120.598 120.598 121.623 -1.025 RESID 625 (L): HA 4.356 4.356 4.245 0.111 RESID 625 (L): CA 53.334 53.334 54.069 -0.735 RESID 625 (L): CB 41.274 41.274 41.044 0.230 RESID 625 (L): H 7.364 7.364 7.593 -0.229 RESID 626 (P): HA 4.646 4.646 4.508 0.138 RESID 626 (P): C 172.983 172.983 177.887 -4.904 RESID 626 (P): CA 62.363 62.363 62.325 0.038 RESID 626 (P): CB 32.472 32.472 32.830 -0.358 RESID 627 (G): N 110.913 110.913 109.457 1.456 RESID 627 (G): C 174.242 174.242 176.471 -2.229 RESID 627 (G): CA 48.589 48.589 47.437 1.152 RESID 627 (G): H 8.964 8.964 8.674 0.290 RESID 628 (E): N 119.239 119.239 121.266 -2.027 RESID 628 (E): HA 4.384 4.384 4.082 0.302 RESID 628 (E): C 172.733 172.733 179.259 -6.526 RESID 628 (E): CA 59.310 59.310 59.804 -0.494 RESID 628 (E): CB 28.840 28.840 29.278 -0.438 RESID 628 (E): H 9.493 9.493 8.728 0.765 RESID 629 (K): N 116.420 116.420 118.904 -2.484 RESID 629 (K): HA 4.665 4.665 4.111 0.554 RESID 629 (K): C 172.340 172.340 179.250 -6.910 RESID 629 (K): CA 55.558 55.558 58.540 -2.982 RESID 629 (K): CB 32.589 32.589 32.070 0.519 RESID 629 (K): H 8.017 8.017 7.348 0.669 RESID 630 (L): N 120.446 120.446 120.430 0.016 RESID 630 (L): HA 4.116 4.116 3.987 0.129 RESID 630 (L): C 172.942 172.942 178.603 -5.661 RESID 630 (L): CA 57.244 57.244 58.047 -0.803 RESID 630 (L): CB 42.592 42.592 41.918 0.674 RESID 630 (L): H 7.960 7.960 8.175 -0.215 RESID 631 (G): N 107.478 107.478 105.487 1.991 RESID 631 (G): C 174.674 174.674 175.984 -1.310 RESID 631 (G): CA 47.719 47.719 47.239 0.480 RESID 631 (G): H 8.126 8.126 8.850 -0.724 RESID 632 (R): N 120.720 120.720 120.576 0.144 RESID 632 (R): HA 4.024 4.024 4.055 -0.031 RESID 632 (R): C 173.548 173.548 178.644 -5.096 RESID 632 (R): CA 57.325 57.325 59.357 -2.032 RESID 632 (R): CB 28.836 28.836 30.267 -1.431 RESID 632 (R): H 7.701 7.701 7.579 0.122 RESID 633 (V): N 118.875 118.875 119.699 -0.824 RESID 633 (V): HA 3.249 3.249 3.610 -0.361 RESID 633 (V): C 174.956 174.956 177.662 -2.706 RESID 633 (V): CA 66.759 66.759 65.835 0.924 RESID 633 (V): CB 30.461 30.461 31.506 -1.045 RESID 633 (V): H 6.956 6.956 7.240 -0.284 RESID 634 (V): N 117.257 117.257 118.842 -1.585 RESID 634 (V): HA 2.943 2.943 3.523 -0.580 RESID 634 (V): C 174.441 174.441 177.456 -3.015 RESID 634 (V): CA 67.280 67.280 66.049 1.231 RESID 634 (V): CB 31.065 31.065 31.805 -0.740 RESID 634 (V): H 6.967 6.967 8.044 -1.077 RESID 635 (H): N 117.724 117.724 118.216 -0.492 RESID 635 (H): HA 4.263 4.263 4.233 0.030 RESID 635 (H): C 172.614 172.614 177.308 -4.694 RESID 635 (H): CA 59.873 59.873 59.998 -0.125 RESID 635 (H): CB 31.137 31.137 29.939 1.198 RESID 635 (H): H 7.643 7.643 7.544 0.099 RESID 636 (I): N 121.433 121.433 119.688 1.745 RESID 636 (I): HA 3.419 3.419 3.618 -0.199 RESID 636 (I): C 173.995 173.995 177.673 -3.678 RESID 636 (I): CA 66.007 66.007 65.255 0.752 RESID 636 (I): CB 38.107 38.107 37.598 0.509 RESID 636 (I): H 8.468 8.468 7.872 0.596 RESID 637 (I): N 117.186 117.186 119.222 -2.036 RESID 637 (I): HA 3.422 3.422 3.609 -0.187 RESID 637 (I): C 173.876 173.876 178.459 -4.583 RESID 637 (I): CA 65.449 65.449 65.439 0.010 RESID 637 (I): CB 37.358 37.358 37.153 0.205 RESID 637 (I): H 7.544 7.544 7.596 -0.052 RESID 638 (Q): N 115.896 115.896 117.735 -1.839 RESID 638 (Q): HA 3.894 3.894 3.953 -0.059 RESID 638 (Q): C 173.121 173.121 176.887 -3.766 RESID 638 (Q): CA 58.915 58.915 58.876 0.040 RESID 638 (Q): CB 28.260 28.260 28.716 -0.456 RESID 638 (Q): H 8.656 8.656 7.728 0.928 RESID 639 (S): N 111.390 111.390 111.649 -0.259 RESID 639 (S): HA 4.151 4.151 4.394 -0.243 RESID 639 (S): C 175.580 175.580 176.143 -0.563 RESID 639 (S): CA 60.556 60.556 59.458 1.098 RESID 639 (S): CB 63.382 63.382 63.532 -0.151 RESID 639 (S): H 8.008 8.008 7.584 0.424 RESID 640 (R): N 118.599 118.599 119.984 -1.385 RESID 640 (R): HA 4.371 4.371 4.280 0.091 RESID 640 (R): C 174.712 174.712 176.956 -2.244 RESID 640 (R): CA 56.354 56.354 56.956 -0.602 RESID 640 (R): CB 32.876 32.876 30.740 2.136 RESID 640 (R): H 7.502 7.502 7.965 -0.463 RESID 641 (E): N 117.907 117.907 119.940 -2.033 RESID 641 (E): HA 4.881 4.881 4.629 0.252 RESID 641 (E): CA 53.274 53.274 53.082 0.192 RESID 641 (E): CB 28.751 28.751 30.360 -1.609 RESID 641 (E): H 7.906 7.906 7.943 -0.037 RESID 642 (P): HA 4.429 4.429 4.341 0.088 RESID 642 (P): C 173.467 173.467 177.441 -3.974 RESID 642 (P): CA 64.119 64.119 64.192 -0.073 RESID 642 (P): CB 31.794 31.794 32.052 -0.258 RESID 643 (S): N 113.841 113.841 113.383 0.458 RESID 643 (S): HA 4.423 4.423 4.232 0.191 RESID 643 (S): C 176.436 176.436 174.911 1.525 RESID 643 (S): CA 58.929 58.929 59.282 -0.353 RESID 643 (S): CB 63.473 63.473 62.746 0.727 RESID 643 (S): H 8.307 8.307 8.306 0.001 RESID 644 (L): N 123.432 123.432 123.474 -0.042 RESID 644 (L): HA 4.366 4.366 4.102 0.264 RESID 644 (L): C 173.751 173.751 176.174 -2.423 RESID 644 (L): CA 55.360 55.360 55.953 -0.593 RESID 644 (L): CB 41.663 41.663 42.022 -0.359 RESID 644 (L): H 7.990 7.990 7.174 0.816 RESID 645 (K): N 122.030 122.030 123.404 -1.374 RESID 645 (K): HA 4.208 4.208 4.439 -0.231 RESID 645 (K): C 175.107 175.107 175.866 -0.759 RESID 645 (K): CA 57.102 57.102 55.059 2.042 RESID 645 (K): CB 32.667 32.667 32.084 0.583 RESID 645 (K): H 8.087 8.087 8.086 0.001 RESID 646 (N): N 119.897 119.897 117.872 2.025 RESID 646 (N): HA 4.863 4.863 4.692 0.171 RESID 646 (N): C 176.439 176.439 176.743 -0.304 RESID 646 (N): CA 52.888 52.888 53.728 -0.840 RESID 646 (N): CB 38.910 38.910 39.003 -0.093 RESID 646 (N): H 8.410 8.410 8.100 0.310 RESID 647 (S): N 116.088 116.088 118.835 -2.747 RESID 647 (S): HA 4.426 4.426 4.272 0.154 RESID 647 (S): C 177.489 177.489 174.292 3.197 RESID 647 (S): CA 59.255 59.255 59.970 -0.715 RESID 647 (S): CB 63.884 63.884 63.623 0.261 RESID 647 (S): H 8.169 8.169 8.623 -0.454 RESID 648 (N): N 122.226 122.226 117.127 5.099 RESID 648 (N): HA 5.045 5.045 5.066 -0.021 RESID 648 (N): CA 50.791 50.791 50.184 0.607 RESID 648 (N): CB 39.395 39.395 39.832 -0.437 RESID 648 (N): H 8.508 8.508 7.787 0.721 RESID 649 (P): HA 4.437 4.437 4.407 0.030 RESID 649 (P): C 174.842 174.842 175.999 -1.157 RESID 649 (P): CA 64.200 64.200 63.925 0.275 RESID 649 (P): CB 32.345 32.345 31.884 0.461 RESID 650 (D): N 115.531 115.531 117.477 -1.946 RESID 650 (D): HA 4.799 4.799 4.674 0.125 RESID 650 (D): C 176.762 176.762 175.933 0.829 RESID 650 (D): CA 54.082 54.082 53.819 0.263 RESID 650 (D): CB 42.074 42.074 40.179 1.895 RESID 650 (D): H 8.152 8.152 8.257 -0.105 RESID 651 (E): N 118.623 118.623 118.993 -0.370 RESID 651 (E): HA 5.426 5.426 4.513 0.913 RESID 651 (E): C 177.397 177.397 174.089 3.308 RESID 651 (E): CA 55.809 55.809 55.852 -0.043 RESID 651 (E): CB 33.314 33.314 32.904 0.410 RESID 651 (E): H 7.495 7.495 7.577 -0.082 RESID 652 (I): N 123.206 123.206 121.329 1.877 RESID 652 (I): HA 4.527 4.527 4.367 0.160 RESID 652 (I): C 177.606 177.606 173.933 3.673 RESID 652 (I): CA 59.728 59.728 60.453 -0.725 RESID 652 (I): CB 40.912 40.912 41.323 -0.411 RESID 652 (I): H 9.112 9.112 8.324 0.788 RESID 653 (E): N 127.136 127.136 127.806 -0.670 RESID 653 (E): HA 4.797 4.797 4.558 0.239 RESID 653 (E): C 176.279 176.279 174.667 1.612 RESID 653 (E): CA 55.445 55.445 55.147 0.298 RESID 653 (E): CB 31.427 31.427 30.279 1.148 RESID 653 (E): H 8.618 8.618 8.677 -0.059 RESID 654 (I): N 125.297 125.297 126.893 -1.596 RESID 654 (I): HA 3.901 3.901 4.187 -0.286 RESID 654 (I): C 178.345 178.345 174.554 3.791 RESID 654 (I): CA 60.670 60.670 60.858 -0.188 RESID 654 (I): CB 39.356 39.356 38.602 0.754 RESID 654 (I): H 8.957 8.957 8.390 0.567 RESID 655 (D): N 125.913 125.913 127.952 -2.039 RESID 655 (D): HA 5.236 5.236 4.695 0.541 RESID 655 (D): C 173.152 173.152 176.372 -3.220 RESID 655 (D): CA 51.504 51.504 52.523 -1.019 RESID 655 (D): CB 41.593 41.593 40.969 0.624 RESID 655 (D): H 8.506 8.506 8.403 0.103 RESID 656 (F): N 122.277 122.277 123.304 -1.027 RESID 656 (F): HA 3.975 3.975 4.213 -0.238 RESID 656 (F): C 174.703 174.703 177.450 -2.747 RESID 656 (F): CA 61.588 61.588 58.657 2.931 RESID 656 (F): CB 38.778 38.778 38.619 0.159 RESID 656 (F): H 9.289 9.289 8.444 0.845 RESID 657 (E): N 114.858 114.858 118.598 -3.740 RESID 657 (E): HA 4.341 4.341 4.165 0.176 RESID 657 (E): C 173.470 173.470 177.789 -4.319 RESID 657 (E): CA 58.309 58.309 59.046 -0.737 RESID 657 (E): CB 30.093 30.093 29.295 0.798 RESID 657 (E): H 8.673 8.673 8.580 0.093 RESID 658 (T): N 106.278 106.278 112.109 -5.831 RESID 658 (T): HA 4.519 4.519 4.438 0.081 RESID 658 (T): C 176.322 176.322 175.007 1.315 RESID 658 (T): CA 61.351 61.351 62.447 -1.096 RESID 658 (T): CB 69.766 69.766 70.039 -0.273 RESID 658 (T): H 7.525 7.525 7.623 -0.098 RESID 659 (L): N 121.640 121.640 123.189 -1.549 RESID 659 (L): HA 4.380 4.380 4.219 0.161 RESID 659 (L): C 174.995 174.995 176.412 -1.417 RESID 659 (L): CA 54.489 54.489 56.362 -1.873 RESID 659 (L): CB 43.383 43.383 43.114 0.269 RESID 659 (L): H 6.672 6.672 8.061 -1.389 RESID 660 (K): N 123.396 123.396 121.535 1.861 RESID 660 (K): HA 4.457 4.457 4.510 -0.053 RESID 660 (K): CA 55.679 55.679 54.614 1.065 RESID 660 (K): CB 31.727 31.727 32.657 -0.930 RESID 660 (K): H 10.024 10.024 8.435 1.589 RESID 661 (P): HA 4.183 4.183 4.338 -0.155 RESID 661 (P): C 172.798 172.798 178.830 -6.032 RESID 661 (P): CA 66.160 66.160 65.399 0.761 RESID 661 (P): CB 32.020 32.020 31.939 0.081 RESID 662 (S): N 110.281 110.281 113.921 -3.640 RESID 662 (S): HA 4.310 4.310 4.205 0.105 RESID 662 (S): C 173.679 173.679 176.581 -2.902 RESID 662 (S): CA 60.823 60.823 62.312 -1.489 RESID 662 (S): CB 61.735 61.735 62.488 -0.753 RESID 662 (S): H 8.581 8.581 8.458 0.123 RESID 663 (T): N 122.407 122.407 118.741 3.666 RESID 663 (T): HA 3.790 3.790 4.016 -0.226 RESID 663 (T): C 175.149 175.149 176.502 -1.353 RESID 663 (T): CA 65.916 65.916 65.936 -0.020 RESID 663 (T): CB 67.230 67.230 68.726 -1.496 RESID 663 (T): H 7.373 7.373 7.959 -0.586 RESID 664 (L): N 120.971 120.971 121.568 -0.597 RESID 664 (L): HA 3.801 3.801 3.823 -0.022 RESID 664 (L): C 172.376 172.376 178.728 -6.352 RESID 664 (L): CA 58.590 58.590 58.082 0.508 RESID 664 (L): CB 40.907 40.907 41.320 -0.413 RESID 664 (L): H 8.043 8.043 7.706 0.337 RESID 665 (R): N 115.708 115.708 118.311 -2.603 RESID 665 (R): HA 4.208 4.208 3.902 0.306 RESID 665 (R): C 172.535 172.535 178.431 -5.896 RESID 665 (R): CA 57.483 57.483 58.378 -0.895 RESID 665 (R): CB 28.990 28.990 29.510 -0.520 RESID 665 (R): H 8.357 8.357 7.702 0.655 RESID 666 (E): N 122.889 122.889 118.975 3.914 RESID 666 (E): HA 4.205 4.205 4.092 0.113 RESID 666 (E): C 181.636 181.636 179.175 2.461 RESID 666 (E): CA 59.678 59.678 59.655 0.023 RESID 666 (E): CB 28.825 28.825 29.368 -0.543 RESID 666 (E): H 7.921 7.921 7.920 0.001 RESID 667 (L): N 119.805 119.805 118.416 1.389 RESID 667 (L): HA 4.126 4.126 4.146 -0.020 RESID 667 (L): C 173.545 173.545 178.944 -5.399 RESID 667 (L): CA 58.106 58.106 57.320 0.786 RESID 667 (L): CB 43.071 43.071 41.641 1.430 RESID 667 (L): H 8.534 8.534 7.450 1.084 RESID 668 (E): N 120.485 120.485 119.882 0.603 RESID 668 (E): HA 3.807 3.807 4.056 -0.249 RESID 668 (E): C 172.719 172.719 179.396 -6.677 RESID 668 (E): CA 59.944 59.944 59.357 0.587 RESID 668 (E): CB 30.176 30.176 29.395 0.781 RESID 668 (E): H 8.697 8.697 7.608 1.089 RESID 669 (R): N 120.405 120.405 119.241 1.164 RESID 669 (R): HA 4.020 4.020 4.172 -0.152 RESID 669 (R): C 172.129 172.129 179.162 -7.033 RESID 669 (R): CA 59.942 59.942 59.332 0.610 RESID 669 (R): CB 30.338 30.338 30.504 -0.166 RESID 669 (R): H 8.214 8.214 8.235 -0.021 RESID 670 (Y): N 120.203 120.203 119.589 0.614 RESID 670 (Y): HA 4.350 4.350 4.333 0.017 RESID 670 (Y): C 172.860 172.860 178.093 -5.233 RESID 670 (Y): CA 61.338 61.338 61.199 0.140 RESID 670 (Y): CB 38.272 38.272 38.547 -0.275 RESID 670 (Y): H 8.041 8.041 7.738 0.303 RESID 671 (V): N 121.488 121.488 119.120 2.368 RESID 671 (V): HA 3.144 3.144 3.811 -0.667 RESID 671 (V): C 173.325 173.325 177.671 -4.346 RESID 671 (V): CA 67.488 67.488 65.631 1.857 RESID 671 (V): CB 31.439 31.439 31.391 0.048 RESID 671 (V): H 9.235 9.235 8.029 1.206 RESID 672 (T): N 115.337 115.337 116.673 -1.336 RESID 672 (T): HA 3.784 3.784 4.103 -0.319 RESID 672 (T): C 174.742 174.742 175.979 -1.237 RESID 672 (T): CA 66.890 66.890 66.662 0.228 RESID 672 (T): CB 68.445 68.445 68.608 -0.163 RESID 672 (T): H 8.461 8.461 7.712 0.749 RESID 673 (S): N 116.636 116.636 116.231 0.405 RESID 673 (S): HA 4.245 4.245 4.291 -0.046 RESID 673 (S): C 175.306 175.306 175.110 0.196 RESID 673 (S): CA 61.461 61.461 60.782 0.679 RESID 673 (S): CB 62.786 62.786 63.107 -0.321 RESID 673 (S): H 7.573 7.573 7.599 -0.026 RESID 674 (C): N 118.474 118.474 118.025 0.449 RESID 674 (C): HA 4.181 4.181 4.333 -0.152 RESID 674 (C): C 175.008 175.008 176.682 -1.674 RESID 674 (C): CA 62.201 62.201 61.072 1.129 RESID 674 (C): CB 27.964 27.964 28.487 -0.523 RESID 674 (C): H 7.516 7.516 7.629 -0.113 RESID 675 (L): N 118.335 118.335 119.175 -0.840 RESID 675 (L): HA 4.318 4.318 4.326 -0.008 RESID 675 (L): C 174.067 174.067 176.461 -2.394 RESID 675 (L): CA 55.465 55.465 55.707 -0.242 RESID 675 (L): CB 42.618 42.618 42.337 0.281 RESID 675 (L): H 7.687 7.687 8.043 -0.356 RESID 676 (R): N 119.371 119.371 116.112 3.259 RESID 676 (R): HA 4.282 4.282 4.146 0.136 RESID 676 (R): C 175.345 175.345 175.312 0.033 RESID 676 (R): CA 56.452 56.452 56.775 -0.323 RESID 676 (R): CB 30.221 30.221 27.057 3.164 RESID 676 (R): H 7.814 7.814 7.734 0.080 RESID 677 (K): N 121.697 121.697 119.292 2.405 RESID 677 (K): HA 4.278 4.278 4.484 -0.206 RESID 677 (K): C 174.921 174.921 174.821 0.100 RESID 677 (K): CA 56.387 56.387 55.606 0.781 RESID 677 (K): CB 32.960 32.960 35.783 -2.823 RESID 677 (K): H 8.054 8.054 7.795 0.259 N HA C CA CB H RESID 602 (E): 2.796 0.422 -0.177 -0.646 1.911 -0.031 RESID 603 (E): 4.492 -0.005 -2.774 -0.226 0.118 -0.064 RESID 604 (E): 1.862 0.102 -3.785 -1.469 0.991 -0.006 RESID 605 (D): 2.093 0.154 -2.704 -2.000 0.526 -0.096 RESID 606 (K): 3.159 0.129 -2.122 -0.625 -0.134 0.260 RESID 607 (C): -1.934 0.142 3.239 -2.037 1.602 0.519 RESID 608 (K): -2.676 -0.018 ----- 0.439 0.394 0.265 RESID 609 (P): ----- -0.098 -1.533 0.518 0.029 ----- RESID 610 (M): 2.033 -0.004 -0.754 1.905 2.045 0.274 RESID 611 (S): 1.392 -0.003 0.613 0.134 0.693 0.754 RESID 612 (Y): 2.899 -0.204 -3.233 2.481 0.875 0.570 RESID 613 (E): -3.333 -0.303 2.898 -0.129 0.083 0.424 RESID 614 (E): 2.170 -0.117 -6.989 0.844 1.162 -0.670 RESID 615 (K): 0.964 -0.146 -4.775 0.540 0.886 -0.348 RESID 616 (R): 0.056 -0.738 -5.857 0.328 0.334 -0.086 RESID 617 (Q): -0.507 -0.470 -3.394 -0.241 -0.155 0.242 RESID 618 (L): 1.623 -0.001 -4.761 -0.300 -0.094 0.014 RESID 619 (S): -4.540 -0.612 -3.264 -0.753 -0.137 -0.763 RESID 620 (L): -2.795 -0.157 3.049 0.151 -0.625 0.396 RESID 621 (D): 1.891 0.020 -7.243 -0.424 -0.308 0.337 RESID 622 (I): 2.940 -0.077 -3.499 0.305 -0.962 0.783 RESID 623 (N): -0.602 -0.077 -0.700 0.049 1.131 -0.169 RESID 624 (K): -1.667 0.184 -3.397 -1.288 0.718 -0.273 RESID 625 (L): -1.025 0.111 ----- -0.735 0.230 -0.229 RESID 626 (P): ----- 0.138 -4.904 0.038 -0.358 ----- RESID 627 (G): 1.456 ----- -2.229 1.152 ----- 0.290 RESID 628 (E): -2.027 0.302 -6.526 -0.494 -0.438 0.765 RESID 629 (K): -2.484 0.554 -6.910 -2.982 0.519 0.669 RESID 630 (L): 0.016 0.129 -5.661 -0.803 0.674 -0.215 RESID 631 (G): 1.991 ----- -1.310 0.480 ----- -0.724 RESID 632 (R): 0.144 -0.031 -5.096 -2.032 -1.431 0.122 RESID 633 (V): -0.824 -0.361 -2.706 0.924 -1.045 -0.284 RESID 634 (V): -1.585 -0.580 -3.015 1.231 -0.740 -1.077 RESID 635 (H): -0.492 0.030 -4.694 -0.125 1.198 0.099 RESID 636 (I): 1.745 -0.199 -3.678 0.752 0.509 0.596 RESID 637 (I): -2.036 -0.187 -4.583 0.010 0.205 -0.052 RESID 638 (Q): -1.839 -0.059 -3.766 0.040 -0.456 0.928 RESID 639 (S): -0.259 -0.243 -0.563 1.098 -0.151 0.424 RESID 640 (R): -1.385 0.091 -2.244 -0.602 2.136 -0.463 RESID 641 (E): -2.033 0.252 ----- 0.192 -1.609 -0.037 RESID 642 (P): ----- 0.088 -3.974 -0.073 -0.258 ----- RESID 643 (S): 0.458 0.191 1.525 -0.353 0.727 0.001 RESID 644 (L): -0.042 0.264 -2.423 -0.593 -0.359 0.816 RESID 645 (K): -1.374 -0.231 -0.759 2.042 0.583 0.001 RESID 646 (N): 2.025 0.171 -0.304 -0.840 -0.093 0.310 RESID 647 (S): -2.747 0.154 3.197 -0.715 0.261 -0.454 RESID 648 (N): 5.099 -0.021 ----- 0.607 -0.437 0.721 RESID 649 (P): ----- 0.030 -1.157 0.275 0.461 ----- RESID 650 (D): -1.946 0.125 0.829 0.263 1.895 -0.105 RESID 651 (E): -0.370 0.913 3.308 -0.043 0.410 -0.082 RESID 652 (I): 1.877 0.160 3.673 -0.725 -0.411 0.788 RESID 653 (E): -0.670 0.239 1.612 0.298 1.148 -0.059 RESID 654 (I): -1.596 -0.286 3.791 -0.188 0.754 0.567 RESID 655 (D): -2.039 0.541 -3.220 -1.019 0.624 0.103 RESID 656 (F): -1.027 -0.238 -2.747 2.931 0.159 0.845 RESID 657 (E): -3.740 0.176 -4.319 -0.737 0.798 0.093 RESID 658 (T): -5.831 0.081 1.315 -1.096 -0.273 -0.098 RESID 659 (L): -1.549 0.161 -1.417 -1.873 0.269 -1.389 RESID 660 (K): 1.861 -0.053 ----- 1.065 -0.930 1.589 RESID 661 (P): ----- -0.155 -6.032 0.761 0.081 ----- RESID 662 (S): -3.640 0.105 -2.902 -1.489 -0.753 0.123 RESID 663 (T): 3.666 -0.226 -1.353 -0.020 -1.496 -0.586 RESID 664 (L): -0.597 -0.022 -6.352 0.508 -0.413 0.337 RESID 665 (R): -2.603 0.306 -5.896 -0.895 -0.520 0.655 RESID 666 (E): 3.914 0.113 2.461 0.023 -0.543 0.001 RESID 667 (L): 1.389 -0.020 -5.399 0.786 1.430 1.084 RESID 668 (E): 0.603 -0.249 -6.677 0.587 0.781 1.089 RESID 669 (R): 1.164 -0.152 -7.033 0.610 -0.166 -0.021 RESID 670 (Y): 0.614 0.017 -5.233 0.140 -0.275 0.303 RESID 671 (V): 2.368 -0.667 -4.346 1.857 0.048 1.206 RESID 672 (T): -1.336 -0.319 -1.237 0.228 -0.163 0.749 RESID 673 (S): 0.405 -0.046 0.196 0.679 -0.321 -0.026 RESID 674 (C): 0.449 -0.152 -1.674 1.129 -0.523 -0.113 RESID 675 (L): -0.840 -0.008 -2.394 -0.242 0.281 -0.356 RESID 676 (R): 3.259 0.136 0.033 -0.323 3.164 0.080 RESID 677 (K): 2.405 -0.206 0.100 0.781 -2.823 0.259 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 72 Average Difference: -0.022 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 77 Average Difference: -0.006 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 3.742 ppm Count: 72 Average Difference: 2.238 +/- 3.021 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 77 Average Difference: 0.024 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 75 Average Difference: -0.199 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 72 Average Difference: -0.152 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 118.587 -2.029 RESID 601 (S): HA 4.451 4.451 4.488 -0.037 RESID 601 (S): C 176.730 176.730 174.746 1.984 RESID 601 (S): CA 58.451 58.451 57.968 0.484 RESID 601 (S): CB 63.953 63.953 63.694 0.259 RESID 601 (S): H 8.359 8.359 8.242 0.117 RESID 602 (E): N 122.906 122.906 121.384 1.522 RESID 602 (E): HA 4.326 4.326 4.176 0.150 RESID 602 (E): C 174.634 174.634 175.983 -1.349 RESID 602 (E): CA 56.850 56.850 57.022 -0.172 RESID 602 (E): CB 30.233 30.233 29.561 0.672 RESID 602 (E): H 8.508 8.508 8.570 -0.062 RESID 603 (E): N 121.247 121.247 117.345 3.902 RESID 603 (E): HA 4.239 4.239 4.241 -0.002 RESID 603 (E): C 174.165 174.165 175.129 -0.964 RESID 603 (E): CA 56.889 56.889 56.946 -0.057 RESID 603 (E): CB 30.194 30.194 30.002 0.192 RESID 603 (E): H 8.380 8.380 8.114 0.266 RESID 604 (E): N 121.990 121.990 119.140 2.850 RESID 604 (E): HA 4.179 4.179 4.031 0.148 RESID 604 (E): C 174.400 174.400 175.928 -1.528 RESID 604 (E): CA 57.653 57.653 57.345 0.308 RESID 604 (E): CB 30.122 30.122 27.982 2.140 RESID 604 (E): H 8.428 8.428 8.524 -0.096 RESID 605 (D): N 120.083 120.083 119.953 0.130 RESID 605 (D): HA 4.544 4.544 4.470 0.074 RESID 605 (D): C 174.523 174.523 176.944 -2.421 RESID 605 (D): CA 54.877 54.877 55.170 -0.293 RESID 605 (D): CB 40.810 40.810 41.371 -0.561 RESID 605 (D): H 8.423 8.423 8.298 0.125 RESID 606 (K): N 120.570 120.570 119.469 1.101 RESID 606 (K): HA 4.270 4.270 4.171 0.099 RESID 606 (K): C 174.801 174.801 176.104 -1.303 RESID 606 (K): CA 56.528 56.528 57.430 -0.902 RESID 606 (K): CB 32.579 32.579 32.491 0.088 RESID 606 (K): H 8.060 8.060 8.440 -0.380 RESID 607 (C): N 118.438 118.438 119.515 -1.077 RESID 607 (C): HA 4.369 4.369 4.260 0.109 RESID 607 (C): C 177.603 177.603 174.532 3.071 RESID 607 (C): CA 58.242 58.242 58.424 -0.182 RESID 607 (C): CB 27.989 27.989 26.348 1.641 RESID 607 (C): H 8.061 8.061 7.957 0.104 RESID 608 (K): N 125.690 125.690 127.697 -2.007 RESID 608 (K): HA 4.551 4.551 4.577 -0.026 RESID 608 (K): CA 54.516 54.516 53.176 1.339 RESID 608 (K): CB 32.766 32.766 31.920 0.846 RESID 608 (K): H 8.378 8.378 8.244 0.134 RESID 609 (P): HA 4.335 4.335 4.493 -0.158 RESID 609 (P): C 174.437 174.437 176.150 -1.713 RESID 609 (P): CA 63.188 63.188 62.630 0.558 RESID 609 (P): CB 32.229 32.229 32.225 0.004 RESID 610 (M): N 122.149 122.149 120.108 2.041 RESID 610 (M): HA 4.646 4.646 4.696 -0.050 RESID 610 (M): C 174.456 174.456 175.498 -1.042 RESID 610 (M): CA 56.029 56.029 54.389 1.640 RESID 610 (M): CB 35.912 35.912 32.967 2.945 RESID 610 (M): H 8.627 8.627 8.335 0.292 RESID 611 (S): N 119.481 119.481 118.389 1.092 RESID 611 (S): HA 4.541 4.541 4.511 0.030 RESID 611 (S): C 176.345 176.345 176.098 0.247 RESID 611 (S): CA 56.944 56.944 56.877 0.067 RESID 611 (S): CB 65.731 65.731 64.175 1.556 RESID 611 (S): H 9.160 9.160 8.525 0.635 RESID 612 (Y): N 122.531 122.531 123.979 -1.448 RESID 612 (Y): HA 3.982 3.982 4.200 -0.218 RESID 612 (Y): C 174.330 174.330 177.523 -3.193 RESID 612 (Y): CA 63.048 63.048 59.981 3.067 RESID 612 (Y): CB 38.093 38.093 37.354 0.739 RESID 612 (Y): H 9.159 9.159 8.571 0.588 RESID 613 (E): N 117.236 117.236 120.243 -3.007 RESID 613 (E): HA 3.838 3.838 3.955 -0.117 RESID 613 (E): C 181.728 181.728 179.096 2.632 RESID 613 (E): CA 59.956 59.956 60.272 -0.316 RESID 613 (E): CB 28.780 28.780 28.998 -0.218 RESID 613 (E): H 8.797 8.797 8.079 0.718 RESID 614 (E): N 120.018 120.018 118.481 1.537 RESID 614 (E): HA 3.970 3.970 4.025 -0.055 RESID 614 (E): C 171.923 171.923 179.274 -7.351 RESID 614 (E): CA 59.598 59.598 59.421 0.177 RESID 614 (E): CB 30.452 30.452 29.105 1.347 RESID 614 (E): H 7.784 7.784 8.163 -0.379 RESID 615 (K): N 121.211 121.211 118.664 2.547 RESID 615 (K): HA 3.683 3.683 3.904 -0.221 RESID 615 (K): C 174.044 174.044 179.159 -5.115 RESID 615 (K): CA 60.233 60.233 58.469 1.764 RESID 615 (K): CB 33.466 33.466 31.882 1.584 RESID 615 (K): H 8.097 8.097 7.677 0.420 RESID 616 (R): N 119.207 119.207 117.567 1.640 RESID 616 (R): HA 3.430 3.430 4.094 -0.664 RESID 616 (R): C 173.133 173.133 178.389 -5.256 RESID 616 (R): CA 59.140 59.140 58.868 0.272 RESID 616 (R): CB 29.621 29.621 29.156 0.465 RESID 616 (R): H 8.440 8.440 8.682 -0.242 RESID 617 (Q): N 118.793 118.793 118.856 -0.063 RESID 617 (Q): HA 3.727 3.727 4.209 -0.482 RESID 617 (Q): C 174.511 174.511 178.097 -3.586 RESID 617 (Q): CA 58.147 58.147 58.382 -0.235 RESID 617 (Q): CB 28.205 28.205 28.097 0.108 RESID 617 (Q): H 8.056 8.056 7.771 0.285 RESID 618 (L): N 120.233 120.233 120.294 -0.061 RESID 618 (L): HA 4.184 4.184 4.095 0.089 RESID 618 (L): C 173.723 173.723 179.292 -5.569 RESID 618 (L): CA 57.754 57.754 57.656 0.098 RESID 618 (L): CB 41.135 41.135 40.730 0.405 RESID 618 (L): H 7.656 7.656 8.019 -0.363 RESID 619 (S): N 111.701 111.701 115.550 -3.849 RESID 619 (S): HA 3.685 3.685 4.158 -0.473 RESID 619 (S): C 173.637 173.637 177.086 -3.449 RESID 619 (S): CA 60.665 60.665 61.808 -1.143 RESID 619 (S): CB 63.231 63.231 63.161 0.070 RESID 619 (S): H 7.506 7.506 7.887 -0.381 RESID 620 (L): N 120.516 120.516 122.072 -1.556 RESID 620 (L): HA 4.006 4.006 4.175 -0.169 RESID 620 (L): C 181.061 181.061 177.733 3.328 RESID 620 (L): CA 58.042 58.042 57.620 0.422 RESID 620 (L): CB 41.536 41.536 42.155 -0.619 RESID 620 (L): H 7.930 7.930 7.309 0.621 RESID 621 (D): N 122.127 122.127 120.185 1.942 RESID 621 (D): HA 4.312 4.312 4.290 0.022 RESID 621 (D): C 171.744 171.744 178.835 -7.091 RESID 621 (D): CA 57.676 57.676 57.746 -0.070 RESID 621 (D): CB 40.301 40.301 40.794 -0.492 RESID 621 (D): H 8.714 8.714 8.431 0.283 RESID 622 (I): N 120.694 120.694 117.439 3.255 RESID 622 (I): HA 3.652 3.652 3.757 -0.105 RESID 622 (I): C 173.704 173.704 177.207 -3.503 RESID 622 (I): CA 65.318 65.318 64.951 0.367 RESID 622 (I): CB 37.012 37.012 38.077 -1.065 RESID 622 (I): H 8.380 8.380 8.234 0.146 RESID 623 (N): N 115.690 115.690 116.448 -0.758 RESID 623 (N): HA 4.423 4.423 4.505 -0.082 RESID 623 (N): C 175.711 175.711 176.670 -0.959 RESID 623 (N): CA 55.665 55.665 55.417 0.248 RESID 623 (N): CB 39.922 39.922 38.633 1.289 RESID 623 (N): H 7.507 7.507 7.644 -0.137 RESID 624 (K): N 116.857 116.857 117.970 -1.113 RESID 624 (K): HA 4.345 4.345 4.190 0.155 RESID 624 (K): C 174.230 174.230 177.530 -3.300 RESID 624 (K): CA 56.340 56.340 57.729 -1.389 RESID 624 (K): CB 33.664 33.664 32.810 0.854 RESID 624 (K): H 7.640 7.640 8.055 -0.415 RESID 625 (L): N 120.598 120.598 120.725 -0.127 RESID 625 (L): HA 4.356 4.356 4.325 0.031 RESID 625 (L): CA 53.334 53.334 53.344 -0.010 RESID 625 (L): CB 41.274 41.274 41.176 0.097 RESID 625 (L): H 7.364 7.364 7.537 -0.173 RESID 626 (P): HA 4.646 4.646 4.511 0.135 RESID 626 (P): C 172.983 172.983 177.844 -4.861 RESID 626 (P): CA 62.363 62.363 62.291 0.072 RESID 626 (P): CB 32.472 32.472 32.804 -0.332 RESID 627 (G): N 110.913 110.913 108.912 2.001 RESID 627 (G): C 174.242 174.242 176.436 -2.194 RESID 627 (G): CA 48.589 48.589 47.250 1.339 RESID 627 (G): H 8.964 8.964 8.647 0.317 RESID 628 (E): N 119.239 119.239 121.765 -2.526 RESID 628 (E): HA 4.384 4.384 4.063 0.321 RESID 628 (E): C 172.733 172.733 179.137 -6.404 RESID 628 (E): CA 59.310 59.310 59.831 -0.521 RESID 628 (E): CB 28.840 28.840 29.366 -0.526 RESID 628 (E): H 9.493 9.493 8.793 0.700 RESID 629 (K): N 116.420 116.420 118.013 -1.593 RESID 629 (K): HA 4.665 4.665 4.164 0.501 RESID 629 (K): C 172.340 172.340 178.949 -6.609 RESID 629 (K): CA 55.558 55.558 58.378 -2.820 RESID 629 (K): CB 32.589 32.589 32.186 0.403 RESID 629 (K): H 8.017 8.017 7.674 0.343 RESID 630 (L): N 120.446 120.446 120.989 -0.543 RESID 630 (L): HA 4.116 4.116 4.008 0.108 RESID 630 (L): C 172.942 172.942 178.811 -5.869 RESID 630 (L): CA 57.244 57.244 58.550 -1.306 RESID 630 (L): CB 42.592 42.592 41.931 0.661 RESID 630 (L): H 7.960 7.960 7.611 0.349 RESID 631 (G): N 107.478 107.478 105.431 2.047 RESID 631 (G): C 174.674 174.674 176.500 -1.826 RESID 631 (G): CA 47.719 47.719 47.289 0.430 RESID 631 (G): H 8.126 8.126 8.732 -0.606 RESID 632 (R): N 120.720 120.720 121.136 -0.416 RESID 632 (R): HA 4.024 4.024 4.090 -0.065 RESID 632 (R): C 173.548 173.548 178.602 -5.054 RESID 632 (R): CA 57.325 57.325 59.210 -1.885 RESID 632 (R): CB 28.836 28.836 30.543 -1.707 RESID 632 (R): H 7.701 7.701 7.334 0.367 RESID 633 (V): N 118.875 118.875 119.582 -0.707 RESID 633 (V): HA 3.249 3.249 3.569 -0.320 RESID 633 (V): C 174.956 174.956 178.283 -3.327 RESID 633 (V): CA 66.759 66.759 66.573 0.186 RESID 633 (V): CB 30.461 30.461 31.911 -1.450 RESID 633 (V): H 6.956 6.956 7.905 -0.949 RESID 634 (V): N 117.257 117.257 116.839 0.418 RESID 634 (V): HA 2.943 2.943 3.550 -0.607 RESID 634 (V): C 174.441 174.441 176.999 -2.558 RESID 634 (V): CA 67.280 67.280 66.383 0.897 RESID 634 (V): CB 31.065 31.065 31.179 -0.114 RESID 634 (V): H 6.967 6.967 8.493 -1.526 RESID 635 (H): N 117.724 117.724 119.729 -2.005 RESID 635 (H): HA 4.263 4.263 4.323 -0.060 RESID 635 (H): C 172.614 172.614 177.464 -4.850 RESID 635 (H): CA 59.873 59.873 59.548 0.325 RESID 635 (H): CB 31.137 31.137 30.170 0.967 RESID 635 (H): H 7.643 7.643 7.632 0.011 RESID 636 (I): N 121.433 121.433 118.613 2.820 RESID 636 (I): HA 3.419 3.419 3.564 -0.145 RESID 636 (I): C 173.995 173.995 177.904 -3.909 RESID 636 (I): CA 66.007 66.007 64.553 1.454 RESID 636 (I): CB 38.107 38.107 37.163 0.945 RESID 636 (I): H 8.468 8.468 7.947 0.521 RESID 637 (I): N 117.186 117.186 119.550 -2.364 RESID 637 (I): HA 3.422 3.422 3.686 -0.264 RESID 637 (I): C 173.876 173.876 177.705 -3.829 RESID 637 (I): CA 65.449 65.449 64.981 0.468 RESID 637 (I): CB 37.358 37.358 37.599 -0.241 RESID 637 (I): H 7.544 7.544 7.181 0.363 RESID 638 (Q): N 115.896 115.896 117.654 -1.758 RESID 638 (Q): HA 3.894 3.894 4.199 -0.305 RESID 638 (Q): C 173.121 173.121 177.310 -4.189 RESID 638 (Q): CA 58.915 58.915 58.155 0.760 RESID 638 (Q): CB 28.260 28.260 28.276 -0.016 RESID 638 (Q): H 8.656 8.656 7.635 1.021 RESID 639 (S): N 111.390 111.390 114.400 -3.010 RESID 639 (S): HA 4.151 4.151 4.251 -0.100 RESID 639 (S): C 175.580 175.580 175.808 -0.228 RESID 639 (S): CA 60.556 60.556 60.255 0.301 RESID 639 (S): CB 63.382 63.382 63.369 0.013 RESID 639 (S): H 8.008 8.008 7.517 0.491 RESID 640 (R): N 118.599 118.599 119.922 -1.323 RESID 640 (R): HA 4.371 4.371 4.330 0.041 RESID 640 (R): C 174.712 174.712 176.856 -2.144 RESID 640 (R): CA 56.354 56.354 56.619 -0.265 RESID 640 (R): CB 32.876 32.876 31.093 1.783 RESID 640 (R): H 7.502 7.502 7.922 -0.420 RESID 641 (E): N 117.907 117.907 120.005 -2.098 RESID 641 (E): HA 4.881 4.881 4.546 0.335 RESID 641 (E): CA 53.274 53.274 53.656 -0.382 RESID 641 (E): CB 28.751 28.751 31.289 -2.538 RESID 641 (E): H 7.906 7.906 7.987 -0.081 RESID 642 (P): HA 4.429 4.429 4.308 0.121 RESID 642 (P): C 173.467 173.467 178.394 -4.927 RESID 642 (P): CA 64.119 64.119 64.946 -0.827 RESID 642 (P): CB 31.794 31.794 32.301 -0.507 RESID 643 (S): N 113.841 113.841 114.654 -0.813 RESID 643 (S): HA 4.423 4.423 4.261 0.162 RESID 643 (S): C 176.436 176.436 175.892 0.544 RESID 643 (S): CA 58.929 58.929 60.667 -1.738 RESID 643 (S): CB 63.473 63.473 62.864 0.609 RESID 643 (S): H 8.307 8.307 8.103 0.204 RESID 644 (L): N 123.432 123.432 121.288 2.144 RESID 644 (L): HA 4.366 4.366 4.387 -0.021 RESID 644 (L): C 173.751 173.751 175.033 -1.282 RESID 644 (L): CA 55.360 55.360 54.014 1.346 RESID 644 (L): CB 41.663 41.663 39.907 1.756 RESID 644 (L): H 7.990 7.990 8.174 -0.184 RESID 645 (K): N 122.030 122.030 119.587 2.443 RESID 645 (K): HA 4.208 4.208 4.451 -0.243 RESID 645 (K): C 175.107 175.107 175.595 -0.488 RESID 645 (K): CA 57.102 57.102 55.711 1.391 RESID 645 (K): CB 32.667 32.667 32.464 0.203 RESID 645 (K): H 8.087 8.087 7.292 0.795 RESID 646 (N): N 119.897 119.897 118.167 1.730 RESID 646 (N): HA 4.863 4.863 4.689 0.174 RESID 646 (N): C 176.439 176.439 175.946 0.493 RESID 646 (N): CA 52.888 52.888 53.913 -1.025 RESID 646 (N): CB 38.910 38.910 39.663 -0.753 RESID 646 (N): H 8.410 8.410 7.955 0.455 RESID 647 (S): N 116.088 116.088 114.274 1.814 RESID 647 (S): HA 4.426 4.426 4.375 0.051 RESID 647 (S): C 177.489 177.489 174.315 3.174 RESID 647 (S): CA 59.255 59.255 59.427 -0.172 RESID 647 (S): CB 63.884 63.884 63.358 0.526 RESID 647 (S): H 8.169 8.169 8.365 -0.196 RESID 648 (N): N 122.226 122.226 120.040 2.186 RESID 648 (N): HA 5.045 5.045 5.101 -0.056 RESID 648 (N): CA 50.791 50.791 50.283 0.508 RESID 648 (N): CB 39.395 39.395 39.124 0.271 RESID 648 (N): H 8.508 8.508 8.033 0.475 RESID 649 (P): HA 4.437 4.437 4.417 0.020 RESID 649 (P): C 174.842 174.842 176.571 -1.729 RESID 649 (P): CA 64.200 64.200 63.865 0.335 RESID 649 (P): CB 32.345 32.345 32.054 0.291 RESID 650 (D): N 115.531 115.531 116.804 -1.273 RESID 650 (D): HA 4.799 4.799 4.504 0.295 RESID 650 (D): C 176.762 176.762 175.757 1.005 RESID 650 (D): CA 54.082 54.082 54.494 -0.412 RESID 650 (D): CB 42.074 42.074 40.723 1.351 RESID 650 (D): H 8.152 8.152 8.096 0.056 RESID 651 (E): N 118.623 118.623 119.158 -0.535 RESID 651 (E): HA 5.426 5.426 4.517 0.909 RESID 651 (E): C 177.397 177.397 174.536 2.861 RESID 651 (E): CA 55.809 55.809 55.816 -0.007 RESID 651 (E): CB 33.314 33.314 31.939 1.375 RESID 651 (E): H 7.495 7.495 7.689 -0.194 RESID 652 (I): N 123.206 123.206 123.669 -0.463 RESID 652 (I): HA 4.527 4.527 4.413 0.114 RESID 652 (I): C 177.606 177.606 174.182 3.424 RESID 652 (I): CA 59.728 59.728 60.609 -0.881 RESID 652 (I): CB 40.912 40.912 41.306 -0.394 RESID 652 (I): H 9.112 9.112 8.290 0.822 RESID 653 (E): N 127.136 127.136 126.748 0.388 RESID 653 (E): HA 4.797 4.797 4.492 0.305 RESID 653 (E): C 176.279 176.279 175.016 1.263 RESID 653 (E): CA 55.445 55.445 55.470 -0.025 RESID 653 (E): CB 31.427 31.427 30.006 1.421 RESID 653 (E): H 8.618 8.618 8.598 0.020 RESID 654 (I): N 125.297 125.297 127.241 -1.944 RESID 654 (I): HA 3.901 3.901 4.090 -0.189 RESID 654 (I): C 178.345 178.345 174.890 3.455 RESID 654 (I): CA 60.670 60.670 61.112 -0.442 RESID 654 (I): CB 39.356 39.356 38.430 0.926 RESID 654 (I): H 8.957 8.957 8.367 0.590 RESID 655 (D): N 125.913 125.913 128.028 -2.115 RESID 655 (D): HA 5.236 5.236 4.701 0.535 RESID 655 (D): C 173.152 173.152 176.197 -3.045 RESID 655 (D): CA 51.504 51.504 52.614 -1.110 RESID 655 (D): CB 41.593 41.593 41.220 0.373 RESID 655 (D): H 8.506 8.506 8.314 0.192 RESID 656 (F): N 122.277 122.277 122.563 -0.286 RESID 656 (F): HA 3.975 3.975 4.294 -0.319 RESID 656 (F): C 174.703 174.703 176.239 -1.536 RESID 656 (F): CA 61.588 61.588 58.621 2.967 RESID 656 (F): CB 38.778 38.778 38.799 -0.021 RESID 656 (F): H 9.289 9.289 8.467 0.822 RESID 657 (E): N 114.858 114.858 118.725 -3.867 RESID 657 (E): HA 4.341 4.341 4.219 0.122 RESID 657 (E): C 173.470 173.470 177.434 -3.964 RESID 657 (E): CA 58.309 58.309 58.445 -0.136 RESID 657 (E): CB 30.093 30.093 29.606 0.487 RESID 657 (E): H 8.673 8.673 8.204 0.469 RESID 658 (T): N 106.278 106.278 112.948 -6.670 RESID 658 (T): HA 4.519 4.519 4.379 0.140 RESID 658 (T): C 176.322 176.322 175.044 1.278 RESID 658 (T): CA 61.351 61.351 62.608 -1.257 RESID 658 (T): CB 69.766 69.766 70.002 -0.236 RESID 658 (T): H 7.525 7.525 7.605 -0.080 RESID 659 (L): N 121.640 121.640 123.431 -1.791 RESID 659 (L): HA 4.380 4.380 4.356 0.024 RESID 659 (L): C 174.995 174.995 177.299 -2.304 RESID 659 (L): CA 54.489 54.489 56.559 -2.070 RESID 659 (L): CB 43.383 43.383 42.919 0.464 RESID 659 (L): H 6.672 6.672 8.146 -1.474 RESID 660 (K): N 123.396 123.396 122.207 1.189 RESID 660 (K): HA 4.457 4.457 4.695 -0.238 RESID 660 (K): CA 55.679 55.679 54.294 1.385 RESID 660 (K): CB 31.727 31.727 32.300 -0.573 RESID 660 (K): H 10.024 10.024 8.555 1.469 RESID 661 (P): HA 4.183 4.183 4.334 -0.151 RESID 661 (P): C 172.798 172.798 178.659 -5.861 RESID 661 (P): CA 66.160 66.160 65.200 0.960 RESID 661 (P): CB 32.020 32.020 31.876 0.144 RESID 662 (S): N 110.281 110.281 115.240 -4.959 RESID 662 (S): HA 4.310 4.310 4.079 0.231 RESID 662 (S): C 173.679 173.679 176.297 -2.618 RESID 662 (S): CA 60.823 60.823 61.822 -0.999 RESID 662 (S): CB 61.735 61.735 62.804 -1.069 RESID 662 (S): H 8.581 8.581 8.717 -0.136 RESID 663 (T): N 122.407 122.407 119.080 3.327 RESID 663 (T): HA 3.790 3.790 4.045 -0.255 RESID 663 (T): C 175.149 175.149 176.621 -1.472 RESID 663 (T): CA 65.916 65.916 66.043 -0.127 RESID 663 (T): CB 67.230 67.230 68.721 -1.491 RESID 663 (T): H 7.373 7.373 7.835 -0.462 RESID 664 (L): N 120.971 120.971 121.642 -0.671 RESID 664 (L): HA 3.801 3.801 3.776 0.025 RESID 664 (L): C 172.376 172.376 178.475 -6.099 RESID 664 (L): CA 58.590 58.590 58.566 0.024 RESID 664 (L): CB 40.907 40.907 41.262 -0.355 RESID 664 (L): H 8.043 8.043 7.728 0.315 RESID 665 (R): N 115.708 115.708 118.199 -2.491 RESID 665 (R): HA 4.208 4.208 3.868 0.340 RESID 665 (R): C 172.535 172.535 178.679 -6.144 RESID 665 (R): CA 57.483 57.483 59.337 -1.854 RESID 665 (R): CB 28.990 28.990 30.155 -1.165 RESID 665 (R): H 8.357 8.357 7.589 0.768 RESID 666 (E): N 122.889 122.889 120.340 2.549 RESID 666 (E): HA 4.205 4.205 4.051 0.154 RESID 666 (E): C 181.636 181.636 179.339 2.297 RESID 666 (E): CA 59.678 59.678 59.708 -0.030 RESID 666 (E): CB 28.825 28.825 29.044 -0.219 RESID 666 (E): H 7.921 7.921 7.979 -0.058 RESID 667 (L): N 119.805 119.805 119.412 0.393 RESID 667 (L): HA 4.126 4.126 3.956 0.170 RESID 667 (L): C 173.545 173.545 178.812 -5.267 RESID 667 (L): CA 58.106 58.106 58.310 -0.204 RESID 667 (L): CB 43.071 43.071 41.235 1.836 RESID 667 (L): H 8.534 8.534 8.561 -0.027 RESID 668 (E): N 120.485 120.485 118.855 1.630 RESID 668 (E): HA 3.807 3.807 3.930 -0.123 RESID 668 (E): C 172.719 172.719 179.080 -6.361 RESID 668 (E): CA 59.944 59.944 59.601 0.343 RESID 668 (E): CB 30.176 30.176 29.483 0.693 RESID 668 (E): H 8.697 8.697 7.651 1.046 RESID 669 (R): N 120.405 120.405 118.495 1.910 RESID 669 (R): HA 4.020 4.020 4.039 -0.019 RESID 669 (R): C 172.129 172.129 179.278 -7.149 RESID 669 (R): CA 59.942 59.942 59.497 0.445 RESID 669 (R): CB 30.338 30.338 30.239 0.099 RESID 669 (R): H 8.214 8.214 8.049 0.165 RESID 670 (Y): N 120.203 120.203 118.833 1.370 RESID 670 (Y): HA 4.350 4.350 4.337 0.013 RESID 670 (Y): C 172.860 172.860 177.667 -4.807 RESID 670 (Y): CA 61.338 61.338 61.661 -0.323 RESID 670 (Y): CB 38.272 38.272 38.669 -0.397 RESID 670 (Y): H 8.041 8.041 7.732 0.309 RESID 671 (V): N 121.488 121.488 118.991 2.497 RESID 671 (V): HA 3.144 3.144 3.659 -0.515 RESID 671 (V): C 173.325 173.325 177.942 -4.617 RESID 671 (V): CA 67.488 67.488 66.448 1.040 RESID 671 (V): CB 31.439 31.439 31.903 -0.464 RESID 671 (V): H 9.235 9.235 7.771 1.464 RESID 672 (T): N 115.337 115.337 116.043 -0.706 RESID 672 (T): HA 3.784 3.784 4.136 -0.352 RESID 672 (T): C 174.742 174.742 176.595 -1.853 RESID 672 (T): CA 66.890 66.890 67.019 -0.129 RESID 672 (T): CB 68.445 68.445 68.206 0.239 RESID 672 (T): H 8.461 8.461 8.544 -0.083 RESID 673 (S): N 116.636 116.636 117.004 -0.368 RESID 673 (S): HA 4.245 4.245 4.246 -0.001 RESID 673 (S): C 175.306 175.306 175.609 -0.303 RESID 673 (S): CA 61.461 61.461 60.774 0.687 RESID 673 (S): CB 62.786 62.786 63.111 -0.325 RESID 673 (S): H 7.573 7.573 7.689 -0.116 RESID 674 (C): N 118.474 118.474 117.349 1.125 RESID 674 (C): HA 4.181 4.181 4.440 -0.259 RESID 674 (C): C 175.008 175.008 176.421 -1.413 RESID 674 (C): CA 62.201 62.201 60.508 1.692 RESID 674 (C): CB 27.964 27.964 28.239 -0.275 RESID 674 (C): H 7.516 7.516 7.828 -0.312 RESID 675 (L): N 118.335 118.335 121.115 -2.780 RESID 675 (L): HA 4.318 4.318 4.189 0.129 RESID 675 (L): C 174.067 174.067 177.089 -3.022 RESID 675 (L): CA 55.465 55.465 56.394 -0.929 RESID 675 (L): CB 42.618 42.618 42.173 0.445 RESID 675 (L): H 7.687 7.687 8.120 -0.433 RESID 676 (R): N 119.371 119.371 121.023 -1.652 RESID 676 (R): HA 4.282 4.282 4.187 0.095 RESID 676 (R): C 175.345 175.345 174.822 0.523 RESID 676 (R): CA 56.452 56.452 57.203 -0.751 RESID 676 (R): CB 30.221 30.221 30.261 -0.040 RESID 676 (R): H 7.814 7.814 7.731 0.083 RESID 677 (K): N 121.697 121.697 120.439 1.258 RESID 677 (K): HA 4.278 4.278 4.559 -0.281 RESID 677 (K): C 174.921 174.921 176.083 -1.162 RESID 677 (K): CA 56.387 56.387 55.376 1.012 RESID 677 (K): CB 32.960 32.960 33.725 -0.765 RESID 677 (K): H 8.054 8.054 8.044 0.010 N HA C CA CB H RESID 602 (E): 1.522 0.150 -1.349 -0.172 0.672 -0.062 RESID 603 (E): 3.902 -0.002 -0.964 -0.057 0.192 0.266 RESID 604 (E): 2.850 0.148 -1.528 0.308 2.140 -0.096 RESID 605 (D): 0.130 0.074 -2.421 -0.293 -0.561 0.125 RESID 606 (K): 1.101 0.099 -1.303 -0.902 0.088 -0.380 RESID 607 (C): -1.077 0.109 3.071 -0.182 1.641 0.104 RESID 608 (K): -2.007 -0.026 ----- 1.339 0.846 0.134 RESID 609 (P): ----- -0.158 -1.713 0.558 0.004 ----- RESID 610 (M): 2.041 -0.050 -1.042 1.640 2.945 0.292 RESID 611 (S): 1.092 0.030 0.247 0.067 1.556 0.635 RESID 612 (Y): -1.448 -0.218 -3.193 3.067 0.739 0.588 RESID 613 (E): -3.007 -0.117 2.632 -0.316 -0.218 0.718 RESID 614 (E): 1.537 -0.055 -7.351 0.177 1.347 -0.379 RESID 615 (K): 2.547 -0.221 -5.115 1.764 1.584 0.420 RESID 616 (R): 1.640 -0.664 -5.256 0.272 0.465 -0.242 RESID 617 (Q): -0.063 -0.482 -3.586 -0.235 0.108 0.285 RESID 618 (L): -0.061 0.089 -5.569 0.098 0.405 -0.363 RESID 619 (S): -3.849 -0.473 -3.449 -1.143 0.070 -0.381 RESID 620 (L): -1.556 -0.169 3.328 0.422 -0.619 0.621 RESID 621 (D): 1.942 0.022 -7.091 -0.070 -0.492 0.283 RESID 622 (I): 3.255 -0.105 -3.503 0.367 -1.065 0.146 RESID 623 (N): -0.758 -0.082 -0.959 0.248 1.289 -0.137 RESID 624 (K): -1.113 0.155 -3.300 -1.389 0.854 -0.415 RESID 625 (L): -0.127 0.031 ----- -0.010 0.097 -0.173 RESID 626 (P): ----- 0.135 -4.861 0.072 -0.332 ----- RESID 627 (G): 2.001 ----- -2.194 1.339 ----- 0.317 RESID 628 (E): -2.526 0.321 -6.404 -0.521 -0.526 0.700 RESID 629 (K): -1.593 0.501 -6.609 -2.820 0.403 0.343 RESID 630 (L): -0.543 0.108 -5.869 -1.306 0.661 0.349 RESID 631 (G): 2.047 ----- -1.826 0.430 ----- -0.606 RESID 632 (R): -0.416 -0.065 -5.054 -1.885 -1.707 0.367 RESID 633 (V): -0.707 -0.320 -3.327 0.186 -1.450 -0.949 RESID 634 (V): 0.418 -0.607 -2.558 0.897 -0.114 -1.526 RESID 635 (H): -2.005 -0.060 -4.850 0.325 0.967 0.011 RESID 636 (I): 2.820 -0.145 -3.909 1.454 0.945 0.521 RESID 637 (I): -2.364 -0.264 -3.829 0.468 -0.241 0.363 RESID 638 (Q): -1.758 -0.305 -4.189 0.760 -0.016 1.021 RESID 639 (S): -3.010 -0.100 -0.228 0.301 0.013 0.491 RESID 640 (R): -1.323 0.041 -2.144 -0.265 1.783 -0.420 RESID 641 (E): -2.098 0.335 ----- -0.382 -2.538 -0.081 RESID 642 (P): ----- 0.121 -4.927 -0.827 -0.507 ----- RESID 643 (S): -0.813 0.162 0.544 -1.738 0.609 0.204 RESID 644 (L): 2.144 -0.021 -1.282 1.346 1.756 -0.184 RESID 645 (K): 2.443 -0.243 -0.488 1.391 0.203 0.795 RESID 646 (N): 1.730 0.174 0.493 -1.025 -0.753 0.455 RESID 647 (S): 1.814 0.051 3.174 -0.172 0.526 -0.196 RESID 648 (N): 2.186 -0.056 ----- 0.508 0.271 0.475 RESID 649 (P): ----- 0.020 -1.729 0.335 0.291 ----- RESID 650 (D): -1.273 0.295 1.005 -0.412 1.351 0.056 RESID 651 (E): -0.535 0.909 2.861 -0.007 1.375 -0.194 RESID 652 (I): -0.463 0.114 3.424 -0.881 -0.394 0.822 RESID 653 (E): 0.388 0.305 1.263 -0.025 1.421 0.020 RESID 654 (I): -1.944 -0.189 3.455 -0.442 0.926 0.590 RESID 655 (D): -2.115 0.535 -3.045 -1.110 0.373 0.192 RESID 656 (F): -0.286 -0.319 -1.536 2.967 -0.021 0.822 RESID 657 (E): -3.867 0.122 -3.964 -0.136 0.487 0.469 RESID 658 (T): -6.670 0.140 1.278 -1.257 -0.236 -0.080 RESID 659 (L): -1.791 0.024 -2.304 -2.070 0.464 -1.474 RESID 660 (K): 1.189 -0.238 ----- 1.385 -0.573 1.469 RESID 661 (P): ----- -0.151 -5.861 0.960 0.144 ----- RESID 662 (S): -4.959 0.231 -2.618 -0.999 -1.069 -0.136 RESID 663 (T): 3.327 -0.255 -1.472 -0.127 -1.491 -0.462 RESID 664 (L): -0.671 0.025 -6.099 0.024 -0.355 0.315 RESID 665 (R): -2.491 0.340 -6.144 -1.854 -1.165 0.768 RESID 666 (E): 2.549 0.154 2.297 -0.030 -0.219 -0.058 RESID 667 (L): 0.393 0.170 -5.267 -0.204 1.836 -0.027 RESID 668 (E): 1.630 -0.123 -6.361 0.343 0.693 1.046 RESID 669 (R): 1.910 -0.019 -7.149 0.445 0.099 0.165 RESID 670 (Y): 1.370 0.013 -4.807 -0.323 -0.397 0.309 RESID 671 (V): 2.497 -0.515 -4.617 1.040 -0.464 1.464 RESID 672 (T): -0.706 -0.352 -1.853 -0.129 0.239 -0.083 RESID 673 (S): -0.368 -0.001 -0.303 0.687 -0.325 -0.116 RESID 674 (C): 1.125 -0.259 -1.413 1.692 -0.275 -0.312 RESID 675 (L): -2.780 0.129 -3.022 -0.929 0.445 -0.433 RESID 676 (R): -1.652 0.095 0.523 -0.751 -0.040 0.083 RESID 677 (K): 1.258 -0.281 -1.162 1.012 -0.765 0.010 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 72 Average Difference: 0.139 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 77 Average Difference: 0.002 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 3.686 ppm Count: 72 Average Difference: 2.255 +/- 2.936 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 77 Average Difference: -0.049 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 75 Average Difference: -0.222 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 72 Average Difference: -0.136 +/- 0.535 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.809 -1.251 RESID 601 (S): HA 4.451 4.451 4.519 -0.068 RESID 601 (S): C 176.730 176.730 173.828 2.902 RESID 601 (S): CA 58.451 58.451 58.313 0.138 RESID 601 (S): CB 63.953 63.953 62.910 1.043 RESID 601 (S): H 8.359 8.359 8.501 -0.142 RESID 602 (E): N 122.906 122.906 123.566 -0.660 RESID 602 (E): HA 4.326 4.326 4.030 0.296 RESID 602 (E): C 174.634 174.634 177.050 -2.416 RESID 602 (E): CA 56.850 56.850 58.705 -1.855 RESID 602 (E): CB 30.233 30.233 30.084 0.149 RESID 602 (E): H 8.508 8.508 8.281 0.227 RESID 603 (E): N 121.247 121.247 117.369 3.878 RESID 603 (E): HA 4.239 4.239 4.271 -0.032 RESID 603 (E): C 174.165 174.165 177.314 -3.149 RESID 603 (E): CA 56.889 56.889 56.906 -0.017 RESID 603 (E): CB 30.194 30.194 30.422 -0.228 RESID 603 (E): H 8.380 8.380 8.315 0.065 RESID 604 (E): N 121.990 121.990 118.567 3.423 RESID 604 (E): HA 4.179 4.179 3.918 0.261 RESID 604 (E): C 174.400 174.400 176.235 -1.835 RESID 604 (E): CA 57.653 57.653 59.024 -1.371 RESID 604 (E): CB 30.122 30.122 28.103 2.019 RESID 604 (E): H 8.428 8.428 8.487 -0.059 RESID 605 (D): N 120.083 120.083 119.780 0.303 RESID 605 (D): HA 4.544 4.544 4.467 0.077 RESID 605 (D): C 174.523 174.523 177.442 -2.919 RESID 605 (D): CA 54.877 54.877 56.487 -1.610 RESID 605 (D): CB 40.810 40.810 40.932 -0.122 RESID 605 (D): H 8.423 8.423 8.288 0.135 RESID 606 (K): N 120.570 120.570 117.471 3.099 RESID 606 (K): HA 4.270 4.270 4.224 0.046 RESID 606 (K): C 174.801 174.801 176.165 -1.364 RESID 606 (K): CA 56.528 56.528 56.522 0.006 RESID 606 (K): CB 32.579 32.579 32.763 -0.184 RESID 606 (K): H 8.060 8.060 7.981 0.079 RESID 607 (C): N 118.438 118.438 120.003 -1.565 RESID 607 (C): HA 4.369 4.369 4.211 0.158 RESID 607 (C): C 177.603 177.603 174.397 3.206 RESID 607 (C): CA 58.242 58.242 60.306 -2.064 RESID 607 (C): CB 27.989 27.989 26.943 1.046 RESID 607 (C): H 8.061 8.061 7.871 0.190 RESID 608 (K): N 125.690 125.690 130.218 -4.528 RESID 608 (K): HA 4.551 4.551 4.577 -0.026 RESID 608 (K): CA 54.516 54.516 54.025 0.491 RESID 608 (K): CB 32.766 32.766 32.005 0.761 RESID 608 (K): H 8.378 8.378 8.087 0.291 RESID 609 (P): HA 4.335 4.335 4.406 -0.071 RESID 609 (P): C 174.437 174.437 176.035 -1.598 RESID 609 (P): CA 63.188 63.188 62.744 0.444 RESID 609 (P): CB 32.229 32.229 32.344 -0.115 RESID 610 (M): N 122.149 122.149 120.726 1.423 RESID 610 (M): HA 4.646 4.646 4.628 0.018 RESID 610 (M): C 174.456 174.456 175.688 -1.232 RESID 610 (M): CA 56.029 56.029 54.135 1.894 RESID 610 (M): CB 35.912 35.912 33.375 2.537 RESID 610 (M): H 8.627 8.627 8.110 0.517 RESID 611 (S): N 119.481 119.481 118.871 0.610 RESID 611 (S): HA 4.541 4.541 4.226 0.315 RESID 611 (S): C 176.345 176.345 176.158 0.187 RESID 611 (S): CA 56.944 56.944 58.238 -1.294 RESID 611 (S): CB 65.731 65.731 64.477 1.254 RESID 611 (S): H 9.160 9.160 8.758 0.402 RESID 612 (Y): N 122.531 122.531 121.056 1.475 RESID 612 (Y): HA 3.982 3.982 4.213 -0.231 RESID 612 (Y): C 174.330 174.330 177.646 -3.316 RESID 612 (Y): CA 63.048 63.048 60.426 2.622 RESID 612 (Y): CB 38.093 38.093 37.664 0.429 RESID 612 (Y): H 9.159 9.159 8.969 0.190 RESID 613 (E): N 117.236 117.236 119.228 -1.992 RESID 613 (E): HA 3.838 3.838 3.896 -0.058 RESID 613 (E): C 181.728 181.728 178.625 3.103 RESID 613 (E): CA 59.956 59.956 59.772 0.184 RESID 613 (E): CB 28.780 28.780 28.528 0.252 RESID 613 (E): H 8.797 8.797 7.677 1.120 RESID 614 (E): N 120.018 120.018 118.121 1.897 RESID 614 (E): HA 3.970 3.970 3.942 0.028 RESID 614 (E): C 171.923 171.923 179.105 -7.182 RESID 614 (E): CA 59.598 59.598 59.804 -0.206 RESID 614 (E): CB 30.452 30.452 29.226 1.226 RESID 614 (E): H 7.784 7.784 8.479 -0.695 RESID 615 (K): N 121.211 121.211 118.208 3.003 RESID 615 (K): HA 3.683 3.683 3.854 -0.171 RESID 615 (K): C 174.044 174.044 178.580 -4.536 RESID 615 (K): CA 60.233 60.233 59.119 1.114 RESID 615 (K): CB 33.466 33.466 31.886 1.580 RESID 615 (K): H 8.097 8.097 7.787 0.310 RESID 616 (R): N 119.207 119.207 119.511 -0.304 RESID 616 (R): HA 3.430 3.430 4.063 -0.633 RESID 616 (R): C 173.133 173.133 178.405 -5.272 RESID 616 (R): CA 59.140 59.140 59.367 -0.227 RESID 616 (R): CB 29.621 29.621 29.610 0.011 RESID 616 (R): H 8.440 8.440 8.340 0.100 RESID 617 (Q): N 118.793 118.793 118.707 0.086 RESID 617 (Q): HA 3.727 3.727 4.172 -0.445 RESID 617 (Q): C 174.511 174.511 178.364 -3.853 RESID 617 (Q): CA 58.147 58.147 58.897 -0.750 RESID 617 (Q): CB 28.205 28.205 28.691 -0.486 RESID 617 (Q): H 8.056 8.056 7.670 0.386 RESID 618 (L): N 120.233 120.233 120.093 0.140 RESID 618 (L): HA 4.184 4.184 3.964 0.220 RESID 618 (L): C 173.723 173.723 179.248 -5.525 RESID 618 (L): CA 57.754 57.754 57.888 -0.134 RESID 618 (L): CB 41.135 41.135 41.502 -0.367 RESID 618 (L): H 7.656 7.656 7.493 0.163 RESID 619 (S): N 111.701 111.701 114.926 -3.225 RESID 619 (S): HA 3.685 3.685 4.208 -0.523 RESID 619 (S): C 173.637 173.637 176.833 -3.196 RESID 619 (S): CA 60.665 60.665 61.918 -1.253 RESID 619 (S): CB 63.231 63.231 63.338 -0.107 RESID 619 (S): H 7.506 7.506 7.691 -0.185 RESID 620 (L): N 120.516 120.516 123.392 -2.876 RESID 620 (L): HA 4.006 4.006 3.966 0.040 RESID 620 (L): C 181.061 181.061 178.208 2.853 RESID 620 (L): CA 58.042 58.042 58.262 -0.220 RESID 620 (L): CB 41.536 41.536 41.911 -0.376 RESID 620 (L): H 7.930 7.930 7.517 0.413 RESID 621 (D): N 122.127 122.127 119.525 2.602 RESID 621 (D): HA 4.312 4.312 4.283 0.029 RESID 621 (D): C 171.744 171.744 179.073 -7.329 RESID 621 (D): CA 57.676 57.676 57.904 -0.229 RESID 621 (D): CB 40.301 40.301 40.787 -0.486 RESID 621 (D): H 8.714 8.714 8.430 0.284 RESID 622 (I): N 120.694 120.694 117.704 2.990 RESID 622 (I): HA 3.652 3.652 3.752 -0.100 RESID 622 (I): C 173.704 173.704 177.071 -3.367 RESID 622 (I): CA 65.318 65.318 64.851 0.467 RESID 622 (I): CB 37.012 37.012 38.054 -1.042 RESID 622 (I): H 8.380 8.380 7.982 0.398 RESID 623 (N): N 115.690 115.690 116.676 -0.986 RESID 623 (N): HA 4.423 4.423 4.526 -0.103 RESID 623 (N): C 175.711 175.711 176.592 -0.881 RESID 623 (N): CA 55.665 55.665 55.413 0.253 RESID 623 (N): CB 39.922 39.922 38.719 1.203 RESID 623 (N): H 7.507 7.507 7.997 -0.490 RESID 624 (K): N 116.857 116.857 118.210 -1.353 RESID 624 (K): HA 4.345 4.345 4.179 0.166 RESID 624 (K): C 174.230 174.230 177.510 -3.280 RESID 624 (K): CA 56.340 56.340 57.288 -0.947 RESID 624 (K): CB 33.664 33.664 33.179 0.485 RESID 624 (K): H 7.640 7.640 8.014 -0.374 RESID 625 (L): N 120.598 120.598 121.510 -0.912 RESID 625 (L): HA 4.356 4.356 4.238 0.118 RESID 625 (L): CA 53.334 53.334 53.865 -0.531 RESID 625 (L): CB 41.274 41.274 41.386 -0.112 RESID 625 (L): H 7.364 7.364 7.808 -0.444 RESID 626 (P): HA 4.646 4.646 4.518 0.128 RESID 626 (P): C 172.983 172.983 177.842 -4.859 RESID 626 (P): CA 62.363 62.363 62.458 -0.095 RESID 626 (P): CB 32.472 32.472 32.663 -0.191 RESID 627 (G): N 110.913 110.913 109.030 1.883 RESID 627 (G): C 174.242 174.242 176.462 -2.220 RESID 627 (G): CA 48.589 48.589 47.233 1.356 RESID 627 (G): H 8.964 8.964 8.619 0.345 RESID 628 (E): N 119.239 119.239 121.031 -1.792 RESID 628 (E): HA 4.384 4.384 4.072 0.312 RESID 628 (E): C 172.733 172.733 179.337 -6.604 RESID 628 (E): CA 59.310 59.310 59.993 -0.683 RESID 628 (E): CB 28.840 28.840 29.452 -0.612 RESID 628 (E): H 9.493 9.493 8.772 0.721 RESID 629 (K): N 116.420 116.420 119.038 -2.618 RESID 629 (K): HA 4.665 4.665 4.170 0.495 RESID 629 (K): C 172.340 172.340 178.993 -6.653 RESID 629 (K): CA 55.558 55.558 58.190 -2.632 RESID 629 (K): CB 32.589 32.589 32.214 0.375 RESID 629 (K): H 8.017 8.017 7.562 0.455 RESID 630 (L): N 120.446 120.446 120.901 -0.455 RESID 630 (L): HA 4.116 4.116 3.953 0.163 RESID 630 (L): C 172.942 172.942 178.766 -5.824 RESID 630 (L): CA 57.244 57.244 58.744 -1.500 RESID 630 (L): CB 42.592 42.592 41.861 0.731 RESID 630 (L): H 7.960 7.960 7.802 0.158 RESID 631 (G): N 107.478 107.478 105.172 2.306 RESID 631 (G): C 174.674 174.674 176.529 -1.855 RESID 631 (G): CA 47.719 47.719 47.243 0.476 RESID 631 (G): H 8.126 8.126 8.185 -0.059 RESID 632 (R): N 120.720 120.720 121.407 -0.687 RESID 632 (R): HA 4.024 4.024 4.035 -0.011 RESID 632 (R): C 173.548 173.548 178.530 -4.982 RESID 632 (R): CA 57.325 57.325 59.194 -1.869 RESID 632 (R): CB 28.836 28.836 30.497 -1.661 RESID 632 (R): H 7.701 7.701 7.314 0.387 RESID 633 (V): N 118.875 118.875 119.600 -0.725 RESID 633 (V): HA 3.249 3.249 3.507 -0.258 RESID 633 (V): C 174.956 174.956 177.820 -2.864 RESID 633 (V): CA 66.759 66.759 67.169 -0.410 RESID 633 (V): CB 30.461 30.461 31.997 -1.536 RESID 633 (V): H 6.956 6.956 8.379 -1.423 RESID 634 (V): N 117.257 117.257 116.893 0.364 RESID 634 (V): HA 2.943 2.943 3.544 -0.601 RESID 634 (V): C 174.441 174.441 176.898 -2.457 RESID 634 (V): CA 67.280 67.280 66.707 0.573 RESID 634 (V): CB 31.065 31.065 31.483 -0.418 RESID 634 (V): H 6.967 6.967 8.475 -1.508 RESID 635 (H): N 117.724 117.724 118.812 -1.088 RESID 635 (H): HA 4.263 4.263 4.294 -0.031 RESID 635 (H): C 172.614 172.614 177.216 -4.602 RESID 635 (H): CA 59.873 59.873 59.631 0.242 RESID 635 (H): CB 31.137 31.137 29.912 1.225 RESID 635 (H): H 7.643 7.643 7.572 0.071 RESID 636 (I): N 121.433 121.433 118.982 2.451 RESID 636 (I): HA 3.419 3.419 3.524 -0.105 RESID 636 (I): C 173.995 173.995 177.640 -3.645 RESID 636 (I): CA 66.007 66.007 64.621 1.386 RESID 636 (I): CB 38.107 38.107 37.363 0.744 RESID 636 (I): H 8.468 8.468 7.686 0.782 RESID 637 (I): N 117.186 117.186 119.419 -2.233 RESID 637 (I): HA 3.422 3.422 3.529 -0.107 RESID 637 (I): C 173.876 173.876 178.587 -4.711 RESID 637 (I): CA 65.449 65.449 65.025 0.424 RESID 637 (I): CB 37.358 37.358 37.516 -0.158 RESID 637 (I): H 7.544 7.544 7.553 -0.009 RESID 638 (Q): N 115.896 115.896 117.748 -1.852 RESID 638 (Q): HA 3.894 3.894 3.995 -0.101 RESID 638 (Q): C 173.121 173.121 177.966 -4.845 RESID 638 (Q): CA 58.915 58.915 58.305 0.610 RESID 638 (Q): CB 28.260 28.260 28.102 0.158 RESID 638 (Q): H 8.656 8.656 7.928 0.728 RESID 639 (S): N 111.390 111.390 115.564 -4.174 RESID 639 (S): HA 4.151 4.151 4.224 -0.073 RESID 639 (S): C 175.580 175.580 175.569 0.011 RESID 639 (S): CA 60.556 60.556 60.429 0.127 RESID 639 (S): CB 63.382 63.382 63.394 -0.012 RESID 639 (S): H 8.008 8.008 7.664 0.344 RESID 640 (R): N 118.599 118.599 119.705 -1.106 RESID 640 (R): HA 4.371 4.371 4.524 -0.153 RESID 640 (R): C 174.712 174.712 174.616 0.096 RESID 640 (R): CA 56.354 56.354 55.419 0.935 RESID 640 (R): CB 32.876 32.876 31.525 1.351 RESID 640 (R): H 7.502 7.502 7.575 -0.073 RESID 641 (E): N 117.907 117.907 120.576 -2.669 RESID 641 (E): HA 4.881 4.881 4.738 0.143 RESID 641 (E): CA 53.274 53.274 52.528 0.746 RESID 641 (E): CB 28.751 28.751 31.129 -2.378 RESID 641 (E): H 7.906 7.906 7.489 0.417 RESID 642 (P): HA 4.429 4.429 4.379 0.050 RESID 642 (P): C 173.467 173.467 177.450 -3.983 RESID 642 (P): CA 64.119 64.119 64.303 -0.184 RESID 642 (P): CB 31.794 31.794 31.939 -0.145 RESID 643 (S): N 113.841 113.841 112.096 1.745 RESID 643 (S): HA 4.423 4.423 4.310 0.113 RESID 643 (S): C 176.436 176.436 174.946 1.490 RESID 643 (S): CA 58.929 58.929 58.322 0.607 RESID 643 (S): CB 63.473 63.473 63.250 0.223 RESID 643 (S): H 8.307 8.307 8.102 0.205 RESID 644 (L): N 123.432 123.432 123.026 0.406 RESID 644 (L): HA 4.366 4.366 4.197 0.169 RESID 644 (L): C 173.751 173.751 176.609 -2.858 RESID 644 (L): CA 55.360 55.360 56.031 -0.671 RESID 644 (L): CB 41.663 41.663 41.512 0.151 RESID 644 (L): H 7.990 7.990 7.315 0.675 RESID 645 (K): N 122.030 122.030 123.448 -1.418 RESID 645 (K): HA 4.208 4.208 4.395 -0.187 RESID 645 (K): C 175.107 175.107 175.657 -0.550 RESID 645 (K): CA 57.102 57.102 55.152 1.950 RESID 645 (K): CB 32.667 32.667 32.677 -0.010 RESID 645 (K): H 8.087 8.087 8.186 -0.099 RESID 646 (N): N 119.897 119.897 118.242 1.655 RESID 646 (N): HA 4.863 4.863 4.667 0.196 RESID 646 (N): C 176.439 176.439 176.097 0.342 RESID 646 (N): CA 52.888 52.888 53.510 -0.622 RESID 646 (N): CB 38.910 38.910 38.766 0.144 RESID 646 (N): H 8.410 8.410 7.967 0.443 RESID 647 (S): N 116.088 116.088 119.611 -3.523 RESID 647 (S): HA 4.426 4.426 4.209 0.217 RESID 647 (S): C 177.489 177.489 174.583 2.906 RESID 647 (S): CA 59.255 59.255 59.900 -0.645 RESID 647 (S): CB 63.884 63.884 63.703 0.180 RESID 647 (S): H 8.169 8.169 8.710 -0.541 RESID 648 (N): N 122.226 122.226 118.690 3.536 RESID 648 (N): HA 5.045 5.045 4.976 0.069 RESID 648 (N): CA 50.791 50.791 50.367 0.423 RESID 648 (N): CB 39.395 39.395 39.557 -0.162 RESID 648 (N): H 8.508 8.508 8.069 0.439 RESID 649 (P): HA 4.437 4.437 4.517 -0.080 RESID 649 (P): C 174.842 174.842 175.866 -1.024 RESID 649 (P): CA 64.200 64.200 64.031 0.169 RESID 649 (P): CB 32.345 32.345 31.961 0.384 RESID 650 (D): N 115.531 115.531 117.261 -1.730 RESID 650 (D): HA 4.799 4.799 4.604 0.195 RESID 650 (D): C 176.762 176.762 175.133 1.629 RESID 650 (D): CA 54.082 54.082 53.925 0.157 RESID 650 (D): CB 42.074 42.074 40.256 1.818 RESID 650 (D): H 8.152 8.152 8.337 -0.185 RESID 651 (E): N 118.623 118.623 119.735 -1.112 RESID 651 (E): HA 5.426 5.426 4.474 0.952 RESID 651 (E): C 177.397 177.397 174.014 3.383 RESID 651 (E): CA 55.809 55.809 55.877 -0.068 RESID 651 (E): CB 33.314 33.314 32.576 0.738 RESID 651 (E): H 7.495 7.495 7.551 -0.056 RESID 652 (I): N 123.206 123.206 123.550 -0.344 RESID 652 (I): HA 4.527 4.527 4.617 -0.090 RESID 652 (I): C 177.606 177.606 174.272 3.334 RESID 652 (I): CA 59.728 59.728 59.843 -0.115 RESID 652 (I): CB 40.912 40.912 41.265 -0.353 RESID 652 (I): H 9.112 9.112 8.412 0.700 RESID 653 (E): N 127.136 127.136 127.729 -0.593 RESID 653 (E): HA 4.797 4.797 4.562 0.235 RESID 653 (E): C 176.279 176.279 174.886 1.393 RESID 653 (E): CA 55.445 55.445 54.674 0.771 RESID 653 (E): CB 31.427 31.427 31.024 0.403 RESID 653 (E): H 8.618 8.618 8.662 -0.045 RESID 654 (I): N 125.297 125.297 127.302 -2.005 RESID 654 (I): HA 3.901 3.901 4.054 -0.153 RESID 654 (I): C 178.345 178.345 175.073 3.272 RESID 654 (I): CA 60.670 60.670 61.389 -0.719 RESID 654 (I): CB 39.356 39.356 37.875 1.481 RESID 654 (I): H 8.957 8.957 8.505 0.452 RESID 655 (D): N 125.913 125.913 129.293 -3.380 RESID 655 (D): HA 5.236 5.236 4.768 0.468 RESID 655 (D): C 173.152 173.152 176.208 -3.056 RESID 655 (D): CA 51.504 51.504 51.847 -0.343 RESID 655 (D): CB 41.593 41.593 41.329 0.264 RESID 655 (D): H 8.506 8.506 8.311 0.195 RESID 656 (F): N 122.277 122.277 123.946 -1.669 RESID 656 (F): HA 3.975 3.975 4.302 -0.327 RESID 656 (F): C 174.703 174.703 177.451 -2.748 RESID 656 (F): CA 61.588 61.588 58.083 3.505 RESID 656 (F): CB 38.778 38.778 38.480 0.298 RESID 656 (F): H 9.289 9.289 8.677 0.612 RESID 657 (E): N 114.858 114.858 118.946 -4.088 RESID 657 (E): HA 4.341 4.341 4.157 0.184 RESID 657 (E): C 173.470 173.470 177.743 -4.273 RESID 657 (E): CA 58.309 58.309 59.094 -0.785 RESID 657 (E): CB 30.093 30.093 29.852 0.241 RESID 657 (E): H 8.673 8.673 8.130 0.543 RESID 658 (T): N 106.278 106.278 112.366 -6.088 RESID 658 (T): HA 4.519 4.519 4.421 0.098 RESID 658 (T): C 176.322 176.322 174.885 1.437 RESID 658 (T): CA 61.351 61.351 62.035 -0.684 RESID 658 (T): CB 69.766 69.766 70.257 -0.491 RESID 658 (T): H 7.525 7.525 7.769 -0.244 RESID 659 (L): N 121.640 121.640 123.517 -1.877 RESID 659 (L): HA 4.380 4.380 4.282 0.099 RESID 659 (L): C 174.995 174.995 176.774 -1.779 RESID 659 (L): CA 54.489 54.489 55.919 -1.430 RESID 659 (L): CB 43.383 43.383 42.826 0.557 RESID 659 (L): H 6.672 6.672 7.913 -1.241 RESID 660 (K): N 123.396 123.396 122.046 1.350 RESID 660 (K): HA 4.457 4.457 4.567 -0.110 RESID 660 (K): CA 55.679 55.679 54.554 1.125 RESID 660 (K): CB 31.727 31.727 32.834 -1.107 RESID 660 (K): H 10.024 10.024 8.413 1.611 RESID 661 (P): HA 4.183 4.183 4.285 -0.102 RESID 661 (P): C 172.798 172.798 178.621 -5.823 RESID 661 (P): CA 66.160 66.160 65.410 0.750 RESID 661 (P): CB 32.020 32.020 31.863 0.157 RESID 662 (S): N 110.281 110.281 113.845 -3.564 RESID 662 (S): HA 4.310 4.310 4.110 0.200 RESID 662 (S): C 173.679 173.679 176.681 -3.002 RESID 662 (S): CA 60.823 60.823 61.511 -0.688 RESID 662 (S): CB 61.735 61.735 62.679 -0.944 RESID 662 (S): H 8.581 8.581 8.312 0.269 RESID 663 (T): N 122.407 122.407 119.307 3.100 RESID 663 (T): HA 3.790 3.790 4.086 -0.296 RESID 663 (T): C 175.149 175.149 176.537 -1.388 RESID 663 (T): CA 65.916 65.916 66.016 -0.100 RESID 663 (T): CB 67.230 67.230 68.674 -1.444 RESID 663 (T): H 7.373 7.373 7.903 -0.530 RESID 664 (L): N 120.971 120.971 122.536 -1.565 RESID 664 (L): HA 3.801 3.801 3.730 0.071 RESID 664 (L): C 172.376 172.376 178.604 -6.228 RESID 664 (L): CA 58.590 58.590 58.195 0.395 RESID 664 (L): CB 40.907 40.907 41.297 -0.390 RESID 664 (L): H 8.043 8.043 7.552 0.491 RESID 665 (R): N 115.708 115.708 118.136 -2.428 RESID 665 (R): HA 4.208 4.208 3.936 0.272 RESID 665 (R): C 172.535 172.535 178.654 -6.119 RESID 665 (R): CA 57.483 57.483 58.896 -1.413 RESID 665 (R): CB 28.990 28.990 29.971 -0.981 RESID 665 (R): H 8.357 8.357 7.996 0.361 RESID 666 (E): N 122.889 122.889 120.402 2.487 RESID 666 (E): HA 4.205 4.205 4.099 0.106 RESID 666 (E): C 181.636 181.636 179.234 2.402 RESID 666 (E): CA 59.678 59.678 59.298 0.380 RESID 666 (E): CB 28.825 28.825 29.019 -0.194 RESID 666 (E): H 7.921 7.921 7.642 0.279 RESID 667 (L): N 119.805 119.805 118.740 1.065 RESID 667 (L): HA 4.126 4.126 3.996 0.130 RESID 667 (L): C 173.545 173.545 178.908 -5.363 RESID 667 (L): CA 58.106 58.106 57.856 0.250 RESID 667 (L): CB 43.071 43.071 41.383 1.688 RESID 667 (L): H 8.534 8.534 7.908 0.626 RESID 668 (E): N 120.485 120.485 119.190 1.295 RESID 668 (E): HA 3.807 3.807 3.936 -0.129 RESID 668 (E): C 172.719 172.719 179.171 -6.452 RESID 668 (E): CA 59.944 59.944 59.584 0.360 RESID 668 (E): CB 30.176 30.176 29.352 0.824 RESID 668 (E): H 8.697 8.697 7.673 1.024 RESID 669 (R): N 120.405 120.405 118.716 1.689 RESID 669 (R): HA 4.020 4.020 4.160 -0.140 RESID 669 (R): C 172.129 172.129 178.992 -6.863 RESID 669 (R): CA 59.942 59.942 59.666 0.276 RESID 669 (R): CB 30.338 30.338 30.487 -0.149 RESID 669 (R): H 8.214 8.214 7.705 0.509 RESID 670 (Y): N 120.203 120.203 118.938 1.265 RESID 670 (Y): HA 4.350 4.350 4.372 -0.022 RESID 670 (Y): C 172.860 172.860 178.128 -5.268 RESID 670 (Y): CA 61.338 61.338 61.328 0.010 RESID 670 (Y): CB 38.272 38.272 38.295 -0.023 RESID 670 (Y): H 8.041 8.041 7.537 0.504 RESID 671 (V): N 121.488 121.488 118.630 2.858 RESID 671 (V): HA 3.144 3.144 3.685 -0.541 RESID 671 (V): C 173.325 173.325 177.578 -4.253 RESID 671 (V): CA 67.488 67.488 66.069 1.419 RESID 671 (V): CB 31.439 31.439 31.722 -0.283 RESID 671 (V): H 9.235 9.235 8.732 0.503 RESID 672 (T): N 115.337 115.337 115.640 -0.303 RESID 672 (T): HA 3.784 3.784 4.105 -0.321 RESID 672 (T): C 174.742 174.742 176.521 -1.779 RESID 672 (T): CA 66.890 66.890 66.980 -0.090 RESID 672 (T): CB 68.445 68.445 68.328 0.117 RESID 672 (T): H 8.461 8.461 7.711 0.750 RESID 673 (S): N 116.636 116.636 116.362 0.274 RESID 673 (S): HA 4.245 4.245 4.279 -0.034 RESID 673 (S): C 175.306 175.306 175.574 -0.268 RESID 673 (S): CA 61.461 61.461 61.085 0.376 RESID 673 (S): CB 62.786 62.786 63.132 -0.346 RESID 673 (S): H 7.573 7.573 7.648 -0.075 RESID 674 (C): N 118.474 118.474 118.859 -0.385 RESID 674 (C): HA 4.181 4.181 4.392 -0.211 RESID 674 (C): C 175.008 175.008 176.520 -1.512 RESID 674 (C): CA 62.201 62.201 60.645 1.556 RESID 674 (C): CB 27.964 27.964 27.360 0.604 RESID 674 (C): H 7.516 7.516 7.858 -0.342 RESID 675 (L): N 118.335 118.335 121.008 -2.673 RESID 675 (L): HA 4.318 4.318 4.216 0.102 RESID 675 (L): C 174.067 174.067 176.402 -2.335 RESID 675 (L): CA 55.465 55.465 56.318 -0.853 RESID 675 (L): CB 42.618 42.618 42.099 0.519 RESID 675 (L): H 7.687 7.687 8.106 -0.419 RESID 676 (R): N 119.371 119.371 119.991 -0.620 RESID 676 (R): HA 4.282 4.282 4.103 0.179 RESID 676 (R): C 175.345 175.345 175.950 -0.605 RESID 676 (R): CA 56.452 56.452 57.848 -1.396 RESID 676 (R): CB 30.221 30.221 30.238 -0.017 RESID 676 (R): H 7.814 7.814 7.718 0.096 RESID 677 (K): N 121.697 121.697 123.996 -2.299 RESID 677 (K): HA 4.278 4.278 4.360 -0.082 RESID 677 (K): C 174.921 174.921 176.008 -1.087 RESID 677 (K): CA 56.387 56.387 56.240 0.147 RESID 677 (K): CB 32.960 32.960 33.787 -0.827 RESID 677 (K): H 8.054 8.054 8.359 -0.305 N HA C CA CB H RESID 602 (E): -0.660 0.296 -2.416 -1.855 0.149 0.227 RESID 603 (E): 3.878 -0.032 -3.149 -0.017 -0.228 0.065 RESID 604 (E): 3.423 0.261 -1.835 -1.371 2.019 -0.059 RESID 605 (D): 0.303 0.077 -2.919 -1.610 -0.122 0.135 RESID 606 (K): 3.099 0.046 -1.364 0.006 -0.184 0.079 RESID 607 (C): -1.565 0.158 3.206 -2.064 1.046 0.190 RESID 608 (K): -4.528 -0.026 ----- 0.491 0.761 0.291 RESID 609 (P): ----- -0.071 -1.598 0.444 -0.115 ----- RESID 610 (M): 1.423 0.018 -1.232 1.894 2.537 0.517 RESID 611 (S): 0.610 0.315 0.187 -1.294 1.254 0.402 RESID 612 (Y): 1.475 -0.231 -3.316 2.622 0.429 0.190 RESID 613 (E): -1.992 -0.058 3.103 0.184 0.252 1.120 RESID 614 (E): 1.897 0.028 -7.182 -0.206 1.226 -0.695 RESID 615 (K): 3.003 -0.171 -4.536 1.114 1.580 0.310 RESID 616 (R): -0.304 -0.633 -5.272 -0.227 0.011 0.100 RESID 617 (Q): 0.086 -0.445 -3.853 -0.750 -0.486 0.386 RESID 618 (L): 0.140 0.220 -5.525 -0.134 -0.367 0.163 RESID 619 (S): -3.225 -0.523 -3.196 -1.253 -0.107 -0.185 RESID 620 (L): -2.876 0.040 2.853 -0.220 -0.376 0.413 RESID 621 (D): 2.602 0.029 -7.329 -0.229 -0.486 0.284 RESID 622 (I): 2.990 -0.100 -3.367 0.467 -1.042 0.398 RESID 623 (N): -0.986 -0.103 -0.881 0.253 1.203 -0.490 RESID 624 (K): -1.353 0.166 -3.280 -0.947 0.485 -0.374 RESID 625 (L): -0.912 0.118 ----- -0.531 -0.112 -0.444 RESID 626 (P): ----- 0.128 -4.859 -0.095 -0.191 ----- RESID 627 (G): 1.883 ----- -2.220 1.356 ----- 0.345 RESID 628 (E): -1.792 0.312 -6.604 -0.683 -0.612 0.721 RESID 629 (K): -2.618 0.495 -6.653 -2.632 0.375 0.455 RESID 630 (L): -0.455 0.163 -5.824 -1.500 0.731 0.158 RESID 631 (G): 2.306 ----- -1.855 0.476 ----- -0.059 RESID 632 (R): -0.687 -0.011 -4.982 -1.869 -1.661 0.387 RESID 633 (V): -0.725 -0.258 -2.864 -0.410 -1.536 -1.423 RESID 634 (V): 0.364 -0.601 -2.457 0.573 -0.418 -1.508 RESID 635 (H): -1.088 -0.031 -4.602 0.242 1.225 0.071 RESID 636 (I): 2.451 -0.105 -3.645 1.386 0.744 0.782 RESID 637 (I): -2.233 -0.107 -4.711 0.424 -0.158 -0.009 RESID 638 (Q): -1.852 -0.101 -4.845 0.610 0.158 0.728 RESID 639 (S): -4.174 -0.073 0.011 0.127 -0.012 0.344 RESID 640 (R): -1.106 -0.153 0.096 0.935 1.351 -0.073 RESID 641 (E): -2.669 0.143 ----- 0.746 -2.378 0.417 RESID 642 (P): ----- 0.050 -3.983 -0.184 -0.145 ----- RESID 643 (S): 1.745 0.113 1.490 0.607 0.223 0.205 RESID 644 (L): 0.406 0.169 -2.858 -0.671 0.151 0.675 RESID 645 (K): -1.418 -0.187 -0.550 1.950 -0.010 -0.099 RESID 646 (N): 1.655 0.196 0.342 -0.622 0.144 0.443 RESID 647 (S): -3.523 0.217 2.906 -0.645 0.180 -0.541 RESID 648 (N): 3.536 0.069 ----- 0.423 -0.162 0.439 RESID 649 (P): ----- -0.080 -1.024 0.169 0.384 ----- RESID 650 (D): -1.730 0.195 1.629 0.157 1.818 -0.185 RESID 651 (E): -1.112 0.952 3.383 -0.068 0.738 -0.056 RESID 652 (I): -0.344 -0.090 3.334 -0.115 -0.353 0.700 RESID 653 (E): -0.593 0.235 1.393 0.771 0.403 -0.045 RESID 654 (I): -2.005 -0.153 3.272 -0.719 1.481 0.452 RESID 655 (D): -3.380 0.468 -3.056 -0.343 0.264 0.195 RESID 656 (F): -1.669 -0.327 -2.748 3.505 0.298 0.612 RESID 657 (E): -4.088 0.184 -4.273 -0.785 0.241 0.543 RESID 658 (T): -6.088 0.098 1.437 -0.684 -0.491 -0.244 RESID 659 (L): -1.877 0.099 -1.779 -1.430 0.557 -1.241 RESID 660 (K): 1.350 -0.110 ----- 1.125 -1.107 1.611 RESID 661 (P): ----- -0.102 -5.823 0.750 0.157 ----- RESID 662 (S): -3.564 0.200 -3.002 -0.688 -0.944 0.269 RESID 663 (T): 3.100 -0.296 -1.388 -0.100 -1.444 -0.530 RESID 664 (L): -1.565 0.071 -6.228 0.395 -0.390 0.491 RESID 665 (R): -2.428 0.272 -6.119 -1.413 -0.981 0.361 RESID 666 (E): 2.487 0.106 2.402 0.380 -0.194 0.279 RESID 667 (L): 1.065 0.130 -5.363 0.250 1.688 0.626 RESID 668 (E): 1.295 -0.129 -6.452 0.360 0.824 1.024 RESID 669 (R): 1.689 -0.140 -6.863 0.276 -0.149 0.509 RESID 670 (Y): 1.265 -0.022 -5.268 0.010 -0.023 0.504 RESID 671 (V): 2.858 -0.541 -4.253 1.419 -0.283 0.503 RESID 672 (T): -0.303 -0.321 -1.779 -0.090 0.117 0.750 RESID 673 (S): 0.274 -0.034 -0.268 0.376 -0.346 -0.075 RESID 674 (C): -0.385 -0.211 -1.512 1.556 0.604 -0.342 RESID 675 (L): -2.673 0.102 -2.335 -0.853 0.519 -0.419 RESID 676 (R): -0.620 0.179 -0.605 -1.396 -0.017 0.096 RESID 677 (K): -2.299 -0.082 -1.087 0.147 -0.827 -0.305 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 72 Average Difference: 0.362 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 77 Average Difference: -0.020 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 3.733 ppm Count: 72 Average Difference: 2.264 +/- 2.988 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 77 Average Difference: 0.021 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 75 Average Difference: -0.146 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 72 Average Difference: -0.159 +/- 0.524 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.405 -0.847 RESID 601 (S): HA 4.451 4.451 4.604 -0.153 RESID 601 (S): C 176.730 176.730 174.304 2.426 RESID 601 (S): CA 58.451 58.451 58.113 0.338 RESID 601 (S): CB 63.953 63.953 64.178 -0.225 RESID 601 (S): H 8.359 8.359 8.479 -0.120 RESID 602 (E): N 122.906 122.906 119.999 2.907 RESID 602 (E): HA 4.326 4.326 4.095 0.231 RESID 602 (E): C 174.634 174.634 175.194 -0.560 RESID 602 (E): CA 56.850 56.850 57.134 -0.284 RESID 602 (E): CB 30.233 30.233 28.847 1.386 RESID 602 (E): H 8.508 8.508 8.765 -0.257 RESID 603 (E): N 121.247 121.247 116.896 4.351 RESID 603 (E): HA 4.239 4.239 4.303 -0.063 RESID 603 (E): C 174.165 174.165 177.285 -3.120 RESID 603 (E): CA 56.889 56.889 56.970 -0.081 RESID 603 (E): CB 30.194 30.194 30.201 -0.007 RESID 603 (E): H 8.380 8.380 8.275 0.105 RESID 604 (E): N 121.990 121.990 120.212 1.778 RESID 604 (E): HA 4.179 4.179 4.016 0.163 RESID 604 (E): C 174.400 174.400 178.263 -3.863 RESID 604 (E): CA 57.653 57.653 59.051 -1.398 RESID 604 (E): CB 30.122 30.122 29.153 0.969 RESID 604 (E): H 8.428 8.428 8.635 -0.207 RESID 605 (D): N 120.083 120.083 118.753 1.330 RESID 605 (D): HA 4.544 4.544 4.451 0.093 RESID 605 (D): C 174.523 174.523 176.797 -2.274 RESID 605 (D): CA 54.877 54.877 55.663 -0.786 RESID 605 (D): CB 40.810 40.810 40.552 0.258 RESID 605 (D): H 8.423 8.423 8.424 -0.001 RESID 606 (K): N 120.570 120.570 118.542 2.028 RESID 606 (K): HA 4.270 4.270 4.337 -0.067 RESID 606 (K): C 174.801 174.801 175.781 -0.980 RESID 606 (K): CA 56.528 56.528 55.313 1.215 RESID 606 (K): CB 32.579 32.579 32.415 0.164 RESID 606 (K): H 8.060 8.060 7.764 0.296 RESID 607 (C): N 118.438 118.438 120.611 -2.173 RESID 607 (C): HA 4.369 4.369 4.368 0.001 RESID 607 (C): C 177.603 177.603 174.369 3.234 RESID 607 (C): CA 58.242 58.242 58.813 -0.571 RESID 607 (C): CB 27.989 27.989 26.287 1.702 RESID 607 (C): H 8.061 8.061 7.534 0.527 RESID 608 (K): N 125.690 125.690 129.772 -4.082 RESID 608 (K): HA 4.551 4.551 4.597 -0.046 RESID 608 (K): CA 54.516 54.516 53.623 0.893 RESID 608 (K): CB 32.766 32.766 32.402 0.364 RESID 608 (K): H 8.378 8.378 8.284 0.094 RESID 609 (P): HA 4.335 4.335 4.392 -0.057 RESID 609 (P): C 174.437 174.437 175.934 -1.497 RESID 609 (P): CA 63.188 63.188 62.806 0.382 RESID 609 (P): CB 32.229 32.229 32.251 -0.022 RESID 610 (M): N 122.149 122.149 120.033 2.116 RESID 610 (M): HA 4.646 4.646 4.571 0.075 RESID 610 (M): C 174.456 174.456 175.560 -1.104 RESID 610 (M): CA 56.029 56.029 53.896 2.133 RESID 610 (M): CB 35.912 35.912 33.155 2.757 RESID 610 (M): H 8.627 8.627 8.264 0.363 RESID 611 (S): N 119.481 119.481 119.175 0.306 RESID 611 (S): HA 4.541 4.541 4.089 0.452 RESID 611 (S): C 176.345 176.345 175.767 0.578 RESID 611 (S): CA 56.944 56.944 58.187 -1.242 RESID 611 (S): CB 65.731 65.731 64.265 1.466 RESID 611 (S): H 9.160 9.160 8.549 0.611 RESID 612 (Y): N 122.531 122.531 122.705 -0.174 RESID 612 (Y): HA 3.982 3.982 4.280 -0.298 RESID 612 (Y): C 174.330 174.330 178.023 -3.693 RESID 612 (Y): CA 63.048 63.048 60.531 2.517 RESID 612 (Y): CB 38.093 38.093 37.654 0.439 RESID 612 (Y): H 9.159 9.159 8.505 0.654 RESID 613 (E): N 117.236 117.236 120.170 -2.934 RESID 613 (E): HA 3.838 3.838 3.981 -0.143 RESID 613 (E): C 181.728 181.728 178.938 2.790 RESID 613 (E): CA 59.956 59.956 59.903 0.053 RESID 613 (E): CB 28.780 28.780 29.161 -0.381 RESID 613 (E): H 8.797 8.797 8.664 0.133 RESID 614 (E): N 120.018 120.018 117.946 2.072 RESID 614 (E): HA 3.970 3.970 4.064 -0.094 RESID 614 (E): C 171.923 171.923 178.974 -7.051 RESID 614 (E): CA 59.598 59.598 59.040 0.558 RESID 614 (E): CB 30.452 30.452 29.098 1.354 RESID 614 (E): H 7.784 7.784 8.547 -0.763 RESID 615 (K): N 121.211 121.211 118.731 2.480 RESID 615 (K): HA 3.683 3.683 4.075 -0.392 RESID 615 (K): C 174.044 174.044 179.096 -5.052 RESID 615 (K): CA 60.233 60.233 58.322 1.911 RESID 615 (K): CB 33.466 33.466 32.206 1.260 RESID 615 (K): H 8.097 8.097 7.396 0.701 RESID 616 (R): N 119.207 119.207 119.366 -0.159 RESID 616 (R): HA 3.430 3.430 4.128 -0.698 RESID 616 (R): C 173.133 173.133 178.903 -5.770 RESID 616 (R): CA 59.140 59.140 59.005 0.135 RESID 616 (R): CB 29.621 29.621 29.321 0.300 RESID 616 (R): H 8.440 8.440 8.513 -0.073 RESID 617 (Q): N 118.793 118.793 117.559 1.234 RESID 617 (Q): HA 3.727 3.727 4.204 -0.477 RESID 617 (Q): C 174.511 174.511 177.827 -3.316 RESID 617 (Q): CA 58.147 58.147 58.715 -0.568 RESID 617 (Q): CB 28.205 28.205 28.035 0.170 RESID 617 (Q): H 8.056 8.056 7.849 0.207 RESID 618 (L): N 120.233 120.233 119.914 0.319 RESID 618 (L): HA 4.184 4.184 4.142 0.042 RESID 618 (L): C 173.723 173.723 179.150 -5.427 RESID 618 (L): CA 57.754 57.754 57.387 0.367 RESID 618 (L): CB 41.135 41.135 41.289 -0.154 RESID 618 (L): H 7.656 7.656 7.441 0.215 RESID 619 (S): N 111.701 111.701 116.109 -4.408 RESID 619 (S): HA 3.685 3.685 4.199 -0.514 RESID 619 (S): C 173.637 173.637 176.970 -3.333 RESID 619 (S): CA 60.665 60.665 61.896 -1.231 RESID 619 (S): CB 63.231 63.231 62.904 0.327 RESID 619 (S): H 7.506 7.506 8.750 -1.244 RESID 620 (L): N 120.516 120.516 123.239 -2.723 RESID 620 (L): HA 4.006 4.006 4.136 -0.130 RESID 620 (L): C 181.061 181.061 177.756 3.305 RESID 620 (L): CA 58.042 58.042 57.986 0.056 RESID 620 (L): CB 41.536 41.536 42.202 -0.666 RESID 620 (L): H 7.930 7.930 7.292 0.638 RESID 621 (D): N 122.127 122.127 120.370 1.757 RESID 621 (D): HA 4.312 4.312 4.279 0.033 RESID 621 (D): C 171.744 171.744 179.111 -7.367 RESID 621 (D): CA 57.676 57.676 57.871 -0.195 RESID 621 (D): CB 40.301 40.301 40.357 -0.056 RESID 621 (D): H 8.714 8.714 8.338 0.376 RESID 622 (I): N 120.694 120.694 118.749 1.945 RESID 622 (I): HA 3.652 3.652 3.727 -0.075 RESID 622 (I): C 173.704 173.704 177.794 -4.090 RESID 622 (I): CA 65.318 65.318 64.666 0.652 RESID 622 (I): CB 37.012 37.012 37.709 -0.697 RESID 622 (I): H 8.380 8.380 7.969 0.411 RESID 623 (N): N 115.690 115.690 117.055 -1.365 RESID 623 (N): HA 4.423 4.423 4.490 -0.067 RESID 623 (N): C 175.711 175.711 176.638 -0.927 RESID 623 (N): CA 55.665 55.665 55.843 -0.178 RESID 623 (N): CB 39.922 39.922 38.856 1.066 RESID 623 (N): H 7.507 7.507 7.787 -0.280 RESID 624 (K): N 116.857 116.857 118.339 -1.482 RESID 624 (K): HA 4.345 4.345 4.184 0.161 RESID 624 (K): C 174.230 174.230 177.335 -3.105 RESID 624 (K): CA 56.340 56.340 57.656 -1.316 RESID 624 (K): CB 33.664 33.664 32.937 0.727 RESID 624 (K): H 7.640 7.640 7.815 -0.175 RESID 625 (L): N 120.598 120.598 120.928 -0.330 RESID 625 (L): HA 4.356 4.356 4.200 0.156 RESID 625 (L): CA 53.334 53.334 54.334 -1.000 RESID 625 (L): CB 41.274 41.274 41.446 -0.172 RESID 625 (L): H 7.364 7.364 7.506 -0.142 RESID 626 (P): HA 4.646 4.646 4.499 0.147 RESID 626 (P): C 172.983 172.983 177.933 -4.950 RESID 626 (P): CA 62.363 62.363 62.310 0.053 RESID 626 (P): CB 32.472 32.472 32.860 -0.388 RESID 627 (G): N 110.913 110.913 108.815 2.098 RESID 627 (G): C 174.242 174.242 176.740 -2.498 RESID 627 (G): CA 48.589 48.589 47.232 1.357 RESID 627 (G): H 8.964 8.964 8.692 0.272 RESID 628 (E): N 119.239 119.239 120.835 -1.596 RESID 628 (E): HA 4.384 4.384 4.145 0.239 RESID 628 (E): C 172.733 172.733 179.157 -6.424 RESID 628 (E): CA 59.310 59.310 59.692 -0.382 RESID 628 (E): CB 28.840 28.840 29.420 -0.580 RESID 628 (E): H 9.493 9.493 8.814 0.679 RESID 629 (K): N 116.420 116.420 119.687 -3.267 RESID 629 (K): HA 4.665 4.665 4.109 0.556 RESID 629 (K): C 172.340 172.340 179.013 -6.673 RESID 629 (K): CA 55.558 55.558 59.419 -3.861 RESID 629 (K): CB 32.589 32.589 32.465 0.124 RESID 629 (K): H 8.017 8.017 7.378 0.639 RESID 630 (L): N 120.446 120.446 120.493 -0.047 RESID 630 (L): HA 4.116 4.116 4.040 0.075 RESID 630 (L): C 172.942 172.942 178.372 -5.430 RESID 630 (L): CA 57.244 57.244 58.182 -0.938 RESID 630 (L): CB 42.592 42.592 42.008 0.584 RESID 630 (L): H 7.960 7.960 8.440 -0.480 RESID 631 (G): N 107.478 107.478 106.374 1.104 RESID 631 (G): C 174.674 174.674 176.100 -1.426 RESID 631 (G): CA 47.719 47.719 47.309 0.410 RESID 631 (G): H 8.126 8.126 8.580 -0.454 RESID 632 (R): N 120.720 120.720 121.143 -0.423 RESID 632 (R): HA 4.024 4.024 3.928 0.096 RESID 632 (R): C 173.548 173.548 178.583 -5.035 RESID 632 (R): CA 57.325 57.325 59.294 -1.970 RESID 632 (R): CB 28.836 28.836 30.210 -1.374 RESID 632 (R): H 7.701 7.701 7.411 0.290 RESID 633 (V): N 118.875 118.875 119.968 -1.093 RESID 633 (V): HA 3.249 3.249 3.575 -0.326 RESID 633 (V): C 174.956 174.956 178.134 -3.178 RESID 633 (V): CA 66.759 66.759 66.271 0.488 RESID 633 (V): CB 30.461 30.461 31.551 -1.090 RESID 633 (V): H 6.956 6.956 7.430 -0.474 RESID 634 (V): N 117.257 117.257 119.291 -2.034 RESID 634 (V): HA 2.943 2.943 3.545 -0.602 RESID 634 (V): C 174.441 174.441 177.665 -3.224 RESID 634 (V): CA 67.280 67.280 66.743 0.536 RESID 634 (V): CB 31.065 31.065 30.584 0.481 RESID 634 (V): H 6.967 6.967 8.426 -1.459 RESID 635 (H): N 117.724 117.724 119.649 -1.925 RESID 635 (H): HA 4.263 4.263 4.319 -0.056 RESID 635 (H): C 172.614 172.614 177.977 -5.363 RESID 635 (H): CA 59.873 59.873 59.955 -0.082 RESID 635 (H): CB 31.137 31.137 30.128 1.009 RESID 635 (H): H 7.643 7.643 7.650 -0.007 RESID 636 (I): N 121.433 121.433 119.003 2.430 RESID 636 (I): HA 3.419 3.419 3.648 -0.229 RESID 636 (I): C 173.995 173.995 177.983 -3.988 RESID 636 (I): CA 66.007 66.007 64.623 1.384 RESID 636 (I): CB 38.107 38.107 37.720 0.387 RESID 636 (I): H 8.468 8.468 7.968 0.500 RESID 637 (I): N 117.186 117.186 120.513 -3.327 RESID 637 (I): HA 3.422 3.422 3.625 -0.203 RESID 637 (I): C 173.876 173.876 177.622 -3.746 RESID 637 (I): CA 65.449 65.449 65.577 -0.128 RESID 637 (I): CB 37.358 37.358 37.629 -0.271 RESID 637 (I): H 7.544 7.544 7.480 0.064 RESID 638 (Q): N 115.896 115.896 117.584 -1.688 RESID 638 (Q): HA 3.894 3.894 3.962 -0.068 RESID 638 (Q): C 173.121 173.121 176.947 -3.826 RESID 638 (Q): CA 58.915 58.915 58.410 0.505 RESID 638 (Q): CB 28.260 28.260 28.246 0.014 RESID 638 (Q): H 8.656 8.656 8.206 0.450 RESID 639 (S): N 111.390 111.390 112.558 -1.168 RESID 639 (S): HA 4.151 4.151 4.300 -0.149 RESID 639 (S): C 175.580 175.580 175.566 0.014 RESID 639 (S): CA 60.556 60.556 58.961 1.595 RESID 639 (S): CB 63.382 63.382 63.586 -0.203 RESID 639 (S): H 8.008 8.008 7.462 0.546 RESID 640 (R): N 118.599 118.599 119.409 -0.810 RESID 640 (R): HA 4.371 4.371 4.292 0.079 RESID 640 (R): C 174.712 174.712 176.780 -2.068 RESID 640 (R): CA 56.354 56.354 56.746 -0.392 RESID 640 (R): CB 32.876 32.876 31.044 1.832 RESID 640 (R): H 7.502 7.502 7.685 -0.183 RESID 641 (E): N 117.907 117.907 119.776 -1.869 RESID 641 (E): HA 4.881 4.881 4.437 0.444 RESID 641 (E): CA 53.274 53.274 53.907 -0.633 RESID 641 (E): CB 28.751 28.751 30.952 -2.201 RESID 641 (E): H 7.906 7.906 7.944 -0.038 RESID 642 (P): HA 4.429 4.429 4.337 0.092 RESID 642 (P): C 173.467 173.467 177.442 -3.975 RESID 642 (P): CA 64.119 64.119 63.993 0.126 RESID 642 (P): CB 31.794 31.794 32.109 -0.315 RESID 643 (S): N 113.841 113.841 113.764 0.077 RESID 643 (S): HA 4.423 4.423 4.233 0.190 RESID 643 (S): C 176.436 176.436 174.582 1.854 RESID 643 (S): CA 58.929 58.929 59.561 -0.632 RESID 643 (S): CB 63.473 63.473 63.165 0.308 RESID 643 (S): H 8.307 8.307 8.068 0.239 RESID 644 (L): N 123.432 123.432 119.739 3.693 RESID 644 (L): HA 4.366 4.366 4.170 0.196 RESID 644 (L): C 173.751 173.751 176.826 -3.075 RESID 644 (L): CA 55.360 55.360 55.923 -0.563 RESID 644 (L): CB 41.663 41.663 42.162 -0.499 RESID 644 (L): H 7.990 7.990 7.822 0.168 RESID 645 (K): N 122.030 122.030 114.733 7.297 RESID 645 (K): HA 4.208 4.208 3.953 0.255 RESID 645 (K): C 175.107 175.107 175.647 -0.540 RESID 645 (K): CA 57.102 57.102 56.704 0.398 RESID 645 (K): CB 32.667 32.667 29.613 3.054 RESID 645 (K): H 8.087 8.087 8.575 -0.488 RESID 646 (N): N 119.897 119.897 117.972 1.925 RESID 646 (N): HA 4.863 4.863 4.594 0.269 RESID 646 (N): C 176.439 176.439 176.173 0.266 RESID 646 (N): CA 52.888 52.888 53.526 -0.638 RESID 646 (N): CB 38.910 38.910 39.383 -0.473 RESID 646 (N): H 8.410 8.410 8.476 -0.066 RESID 647 (S): N 116.088 116.088 114.073 2.015 RESID 647 (S): HA 4.426 4.426 4.279 0.147 RESID 647 (S): C 177.489 177.489 173.789 3.700 RESID 647 (S): CA 59.255 59.255 60.139 -0.884 RESID 647 (S): CB 63.884 63.884 63.452 0.432 RESID 647 (S): H 8.169 8.169 8.560 -0.391 RESID 648 (N): N 122.226 122.226 117.208 5.018 RESID 648 (N): HA 5.045 5.045 5.060 -0.015 RESID 648 (N): CA 50.791 50.791 50.257 0.534 RESID 648 (N): CB 39.395 39.395 40.431 -1.036 RESID 648 (N): H 8.508 8.508 7.745 0.763 RESID 649 (P): HA 4.437 4.437 4.554 -0.117 RESID 649 (P): C 174.842 174.842 175.826 -0.984 RESID 649 (P): CA 64.200 64.200 63.900 0.300 RESID 649 (P): CB 32.345 32.345 31.933 0.412 RESID 650 (D): N 115.531 115.531 117.454 -1.923 RESID 650 (D): HA 4.799 4.799 4.591 0.208 RESID 650 (D): C 176.762 176.762 175.167 1.595 RESID 650 (D): CA 54.082 54.082 53.959 0.123 RESID 650 (D): CB 42.074 42.074 40.084 1.990 RESID 650 (D): H 8.152 8.152 8.361 -0.209 RESID 651 (E): N 118.623 118.623 119.950 -1.327 RESID 651 (E): HA 5.426 5.426 4.471 0.955 RESID 651 (E): C 177.397 177.397 174.227 3.170 RESID 651 (E): CA 55.809 55.809 55.948 -0.139 RESID 651 (E): CB 33.314 33.314 32.134 1.180 RESID 651 (E): H 7.495 7.495 7.574 -0.079 RESID 652 (I): N 123.206 123.206 123.899 -0.693 RESID 652 (I): HA 4.527 4.527 4.347 0.180 RESID 652 (I): C 177.606 177.606 174.544 3.062 RESID 652 (I): CA 59.728 59.728 60.438 -0.710 RESID 652 (I): CB 40.912 40.912 41.175 -0.263 RESID 652 (I): H 9.112 9.112 8.346 0.766 RESID 653 (E): N 127.136 127.136 128.167 -1.031 RESID 653 (E): HA 4.797 4.797 4.492 0.305 RESID 653 (E): C 176.279 176.279 175.372 0.907 RESID 653 (E): CA 55.445 55.445 55.251 0.194 RESID 653 (E): CB 31.427 31.427 30.025 1.402 RESID 653 (E): H 8.618 8.618 8.562 0.056 RESID 654 (I): N 125.297 125.297 126.686 -1.389 RESID 654 (I): HA 3.901 3.901 4.096 -0.195 RESID 654 (I): C 178.345 178.345 174.896 3.449 RESID 654 (I): CA 60.670 60.670 60.883 -0.214 RESID 654 (I): CB 39.356 39.356 38.080 1.276 RESID 654 (I): H 8.957 8.957 8.356 0.601 RESID 655 (D): N 125.913 125.913 128.501 -2.588 RESID 655 (D): HA 5.236 5.236 4.659 0.577 RESID 655 (D): C 173.152 173.152 176.107 -2.955 RESID 655 (D): CA 51.504 51.504 51.919 -0.415 RESID 655 (D): CB 41.593 41.593 41.656 -0.063 RESID 655 (D): H 8.506 8.506 8.387 0.119 RESID 656 (F): N 122.277 122.277 123.360 -1.083 RESID 656 (F): HA 3.975 3.975 4.370 -0.395 RESID 656 (F): C 174.703 174.703 176.690 -1.987 RESID 656 (F): CA 61.588 61.588 58.044 3.544 RESID 656 (F): CB 38.778 38.778 38.556 0.222 RESID 656 (F): H 9.289 9.289 8.445 0.844 RESID 657 (E): N 114.858 114.858 117.661 -2.803 RESID 657 (E): HA 4.341 4.341 4.319 0.022 RESID 657 (E): C 173.470 173.470 177.984 -4.514 RESID 657 (E): CA 58.309 58.309 58.557 -0.248 RESID 657 (E): CB 30.093 30.093 29.928 0.165 RESID 657 (E): H 8.673 8.673 8.166 0.507 RESID 658 (T): N 106.278 106.278 111.793 -5.515 RESID 658 (T): HA 4.519 4.519 4.440 0.079 RESID 658 (T): C 176.322 176.322 175.346 0.976 RESID 658 (T): CA 61.351 61.351 62.377 -1.026 RESID 658 (T): CB 69.766 69.766 70.267 -0.502 RESID 658 (T): H 7.525 7.525 7.811 -0.286 RESID 659 (L): N 121.640 121.640 123.961 -2.321 RESID 659 (L): HA 4.380 4.380 4.208 0.172 RESID 659 (L): C 174.995 174.995 177.063 -2.068 RESID 659 (L): CA 54.489 54.489 56.732 -2.243 RESID 659 (L): CB 43.383 43.383 42.935 0.448 RESID 659 (L): H 6.672 6.672 8.193 -1.521 RESID 660 (K): N 123.396 123.396 122.413 0.983 RESID 660 (K): HA 4.457 4.457 4.644 -0.187 RESID 660 (K): CA 55.679 55.679 54.519 1.160 RESID 660 (K): CB 31.727 31.727 32.755 -1.028 RESID 660 (K): H 10.024 10.024 8.448 1.576 RESID 661 (P): HA 4.183 4.183 4.358 -0.175 RESID 661 (P): C 172.798 172.798 178.988 -6.190 RESID 661 (P): CA 66.160 66.160 65.597 0.563 RESID 661 (P): CB 32.020 32.020 31.946 0.074 RESID 662 (S): N 110.281 110.281 114.455 -4.174 RESID 662 (S): HA 4.310 4.310 4.215 0.095 RESID 662 (S): C 173.679 173.679 176.692 -3.013 RESID 662 (S): CA 60.823 60.823 62.396 -1.573 RESID 662 (S): CB 61.735 61.735 62.850 -1.115 RESID 662 (S): H 8.581 8.581 8.285 0.296 RESID 663 (T): N 122.407 122.407 118.285 4.122 RESID 663 (T): HA 3.790 3.790 4.025 -0.235 RESID 663 (T): C 175.149 175.149 176.140 -0.991 RESID 663 (T): CA 65.916 65.916 66.334 -0.418 RESID 663 (T): CB 67.230 67.230 68.616 -1.386 RESID 663 (T): H 7.373 7.373 7.957 -0.584 RESID 664 (L): N 120.971 120.971 121.645 -0.674 RESID 664 (L): HA 3.801 3.801 3.843 -0.042 RESID 664 (L): C 172.376 172.376 178.425 -6.049 RESID 664 (L): CA 58.590 58.590 58.268 0.322 RESID 664 (L): CB 40.907 40.907 41.409 -0.502 RESID 664 (L): H 8.043 8.043 7.608 0.435 RESID 665 (R): N 115.708 115.708 118.376 -2.668 RESID 665 (R): HA 4.208 4.208 3.864 0.344 RESID 665 (R): C 172.535 172.535 178.515 -5.980 RESID 665 (R): CA 57.483 57.483 59.300 -1.817 RESID 665 (R): CB 28.990 28.990 30.025 -1.035 RESID 665 (R): H 8.357 8.357 7.779 0.578 RESID 666 (E): N 122.889 122.889 119.214 3.675 RESID 666 (E): HA 4.205 4.205 4.131 0.074 RESID 666 (E): C 181.636 181.636 179.278 2.358 RESID 666 (E): CA 59.678 59.678 59.337 0.341 RESID 666 (E): CB 28.825 28.825 29.259 -0.434 RESID 666 (E): H 7.921 7.921 7.762 0.159 RESID 667 (L): N 119.805 119.805 118.826 0.979 RESID 667 (L): HA 4.126 4.126 4.228 -0.102 RESID 667 (L): C 173.545 173.545 178.776 -5.231 RESID 667 (L): CA 58.106 58.106 57.519 0.587 RESID 667 (L): CB 43.071 43.071 41.586 1.485 RESID 667 (L): H 8.534 8.534 7.563 0.971 RESID 668 (E): N 120.485 120.485 119.805 0.680 RESID 668 (E): HA 3.807 3.807 3.966 -0.159 RESID 668 (E): C 172.719 172.719 179.343 -6.624 RESID 668 (E): CA 59.944 59.944 59.871 0.073 RESID 668 (E): CB 30.176 30.176 29.418 0.758 RESID 668 (E): H 8.697 8.697 7.648 1.049 RESID 669 (R): N 120.405 120.405 118.583 1.822 RESID 669 (R): HA 4.020 4.020 4.135 -0.115 RESID 669 (R): C 172.129 172.129 179.005 -6.876 RESID 669 (R): CA 59.942 59.942 59.344 0.598 RESID 669 (R): CB 30.338 30.338 30.535 -0.197 RESID 669 (R): H 8.214 8.214 8.341 -0.127 RESID 670 (Y): N 120.203 120.203 119.984 0.219 RESID 670 (Y): HA 4.350 4.350 4.334 0.016 RESID 670 (Y): C 172.860 172.860 178.038 -5.178 RESID 670 (Y): CA 61.338 61.338 61.979 -0.641 RESID 670 (Y): CB 38.272 38.272 38.776 -0.504 RESID 670 (Y): H 8.041 8.041 7.622 0.419 RESID 671 (V): N 121.488 121.488 119.169 2.319 RESID 671 (V): HA 3.144 3.144 3.713 -0.569 RESID 671 (V): C 173.325 173.325 177.632 -4.307 RESID 671 (V): CA 67.488 67.488 66.455 1.033 RESID 671 (V): CB 31.439 31.439 31.702 -0.263 RESID 671 (V): H 9.235 9.235 8.845 0.390 RESID 672 (T): N 115.337 115.337 115.359 -0.022 RESID 672 (T): HA 3.784 3.784 4.124 -0.340 RESID 672 (T): C 174.742 174.742 175.955 -1.213 RESID 672 (T): CA 66.890 66.890 66.008 0.882 RESID 672 (T): CB 68.445 68.445 68.382 0.063 RESID 672 (T): H 8.461 8.461 7.651 0.810 RESID 673 (S): N 116.636 116.636 116.597 0.039 RESID 673 (S): HA 4.245 4.245 4.310 -0.065 RESID 673 (S): C 175.306 175.306 176.043 -0.737 RESID 673 (S): CA 61.461 61.461 61.263 0.198 RESID 673 (S): CB 62.786 62.786 63.201 -0.415 RESID 673 (S): H 7.573 7.573 7.734 -0.161 RESID 674 (C): N 118.474 118.474 119.394 -0.920 RESID 674 (C): HA 4.181 4.181 4.449 -0.268 RESID 674 (C): C 175.008 175.008 175.534 -0.526 RESID 674 (C): CA 62.201 62.201 61.647 0.554 RESID 674 (C): CB 27.964 27.964 28.627 -0.663 RESID 674 (C): H 7.516 7.516 8.091 -0.575 RESID 675 (L): N 118.335 118.335 118.705 -0.370 RESID 675 (L): HA 4.318 4.318 4.331 -0.013 RESID 675 (L): C 174.067 174.067 175.518 -1.451 RESID 675 (L): CA 55.465 55.465 54.818 0.647 RESID 675 (L): CB 42.618 42.618 42.186 0.432 RESID 675 (L): H 7.687 7.687 7.736 -0.049 RESID 676 (R): N 119.371 119.371 119.556 -0.185 RESID 676 (R): HA 4.282 4.282 4.440 -0.158 RESID 676 (R): C 175.345 175.345 173.816 1.529 RESID 676 (R): CA 56.452 56.452 56.271 0.181 RESID 676 (R): CB 30.221 30.221 32.686 -2.465 RESID 676 (R): H 7.814 7.814 7.222 0.592 RESID 677 (K): N 121.697 121.697 122.457 -0.760 RESID 677 (K): HA 4.278 4.278 4.565 -0.287 RESID 677 (K): C 174.921 174.921 175.301 -0.380 RESID 677 (K): CA 56.387 56.387 55.651 0.736 RESID 677 (K): CB 32.960 32.960 33.088 -0.128 RESID 677 (K): H 8.054 8.054 8.351 -0.297 N HA C CA CB H RESID 602 (E): 2.907 0.231 -0.560 -0.284 1.386 -0.257 RESID 603 (E): 4.351 -0.063 -3.120 -0.081 -0.007 0.105 RESID 604 (E): 1.778 0.163 -3.863 -1.398 0.969 -0.207 RESID 605 (D): 1.330 0.093 -2.274 -0.786 0.258 -0.001 RESID 606 (K): 2.028 -0.067 -0.980 1.215 0.164 0.296 RESID 607 (C): -2.173 0.001 3.234 -0.571 1.702 0.527 RESID 608 (K): -4.082 -0.046 ----- 0.893 0.364 0.094 RESID 609 (P): ----- -0.057 -1.497 0.382 -0.022 ----- RESID 610 (M): 2.116 0.075 -1.104 2.133 2.757 0.363 RESID 611 (S): 0.306 0.452 0.578 -1.242 1.466 0.611 RESID 612 (Y): -0.174 -0.298 -3.693 2.517 0.439 0.654 RESID 613 (E): -2.934 -0.143 2.790 0.053 -0.381 0.133 RESID 614 (E): 2.072 -0.094 -7.051 0.558 1.354 -0.763 RESID 615 (K): 2.480 -0.392 -5.052 1.911 1.260 0.701 RESID 616 (R): -0.159 -0.698 -5.770 0.135 0.300 -0.073 RESID 617 (Q): 1.234 -0.477 -3.316 -0.568 0.170 0.207 RESID 618 (L): 0.319 0.042 -5.427 0.367 -0.154 0.215 RESID 619 (S): -4.408 -0.514 -3.333 -1.231 0.327 -1.244 RESID 620 (L): -2.723 -0.130 3.305 0.056 -0.666 0.638 RESID 621 (D): 1.757 0.033 -7.367 -0.195 -0.056 0.376 RESID 622 (I): 1.945 -0.075 -4.090 0.652 -0.697 0.411 RESID 623 (N): -1.365 -0.067 -0.927 -0.178 1.066 -0.280 RESID 624 (K): -1.482 0.161 -3.105 -1.316 0.727 -0.175 RESID 625 (L): -0.330 0.156 ----- -1.000 -0.172 -0.142 RESID 626 (P): ----- 0.147 -4.950 0.053 -0.388 ----- RESID 627 (G): 2.098 ----- -2.498 1.357 ----- 0.272 RESID 628 (E): -1.596 0.239 -6.424 -0.382 -0.580 0.679 RESID 629 (K): -3.267 0.556 -6.673 -3.861 0.124 0.639 RESID 630 (L): -0.047 0.075 -5.430 -0.938 0.584 -0.480 RESID 631 (G): 1.104 ----- -1.426 0.410 ----- -0.454 RESID 632 (R): -0.423 0.096 -5.035 -1.970 -1.374 0.290 RESID 633 (V): -1.093 -0.326 -3.178 0.488 -1.090 -0.474 RESID 634 (V): -2.034 -0.602 -3.224 0.536 0.481 -1.459 RESID 635 (H): -1.925 -0.056 -5.363 -0.082 1.009 -0.007 RESID 636 (I): 2.430 -0.229 -3.988 1.384 0.387 0.500 RESID 637 (I): -3.327 -0.203 -3.746 -0.128 -0.271 0.064 RESID 638 (Q): -1.688 -0.068 -3.826 0.505 0.014 0.450 RESID 639 (S): -1.168 -0.149 0.014 1.595 -0.203 0.546 RESID 640 (R): -0.810 0.079 -2.068 -0.392 1.832 -0.183 RESID 641 (E): -1.869 0.444 ----- -0.633 -2.201 -0.038 RESID 642 (P): ----- 0.092 -3.975 0.126 -0.315 ----- RESID 643 (S): 0.077 0.190 1.854 -0.632 0.308 0.239 RESID 644 (L): 3.693 0.196 -3.075 -0.563 -0.499 0.168 RESID 645 (K): 7.297 0.255 -0.540 0.398 3.054 -0.488 RESID 646 (N): 1.925 0.269 0.266 -0.638 -0.473 -0.066 RESID 647 (S): 2.015 0.147 3.700 -0.884 0.432 -0.391 RESID 648 (N): 5.018 -0.015 ----- 0.534 -1.036 0.763 RESID 649 (P): ----- -0.117 -0.984 0.300 0.412 ----- RESID 650 (D): -1.923 0.208 1.595 0.123 1.990 -0.209 RESID 651 (E): -1.327 0.955 3.170 -0.139 1.180 -0.079 RESID 652 (I): -0.693 0.180 3.062 -0.710 -0.263 0.766 RESID 653 (E): -1.031 0.305 0.907 0.194 1.402 0.056 RESID 654 (I): -1.389 -0.195 3.449 -0.214 1.276 0.601 RESID 655 (D): -2.588 0.577 -2.955 -0.415 -0.063 0.119 RESID 656 (F): -1.083 -0.395 -1.987 3.544 0.222 0.844 RESID 657 (E): -2.803 0.022 -4.514 -0.248 0.165 0.507 RESID 658 (T): -5.515 0.079 0.976 -1.026 -0.502 -0.286 RESID 659 (L): -2.321 0.172 -2.068 -2.243 0.448 -1.521 RESID 660 (K): 0.983 -0.187 ----- 1.160 -1.028 1.576 RESID 661 (P): ----- -0.175 -6.190 0.563 0.074 ----- RESID 662 (S): -4.174 0.095 -3.013 -1.573 -1.115 0.296 RESID 663 (T): 4.122 -0.235 -0.991 -0.418 -1.386 -0.584 RESID 664 (L): -0.674 -0.042 -6.049 0.322 -0.502 0.435 RESID 665 (R): -2.668 0.344 -5.980 -1.817 -1.035 0.578 RESID 666 (E): 3.675 0.074 2.358 0.341 -0.434 0.159 RESID 667 (L): 0.979 -0.102 -5.231 0.587 1.485 0.971 RESID 668 (E): 0.680 -0.159 -6.624 0.073 0.758 1.049 RESID 669 (R): 1.822 -0.115 -6.876 0.598 -0.197 -0.127 RESID 670 (Y): 0.219 0.016 -5.178 -0.641 -0.504 0.419 RESID 671 (V): 2.319 -0.569 -4.307 1.033 -0.263 0.390 RESID 672 (T): -0.022 -0.340 -1.213 0.882 0.063 0.810 RESID 673 (S): 0.039 -0.065 -0.737 0.198 -0.415 -0.161 RESID 674 (C): -0.920 -0.268 -0.526 0.554 -0.663 -0.575 RESID 675 (L): -0.370 -0.013 -1.451 0.647 0.432 -0.049 RESID 676 (R): -0.185 -0.158 1.529 0.181 -2.465 0.592 RESID 677 (K): -0.760 -0.287 -0.380 0.736 -0.128 -0.297 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 72 Average Difference: 0.073 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 77 Average Difference: 0.000 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 3.746 ppm Count: 72 Average Difference: 2.222 +/- 3.037 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 77 Average Difference: -0.016 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 75 Average Difference: -0.148 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 72 Average Difference: -0.124 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.729 -1.171 RESID 601 (S): HA 4.451 4.451 4.644 -0.193 RESID 601 (S): C 176.730 176.730 174.486 2.244 RESID 601 (S): CA 58.451 58.451 58.686 -0.235 RESID 601 (S): CB 63.953 63.953 63.966 -0.013 RESID 601 (S): H 8.359 8.359 8.663 -0.304 RESID 602 (E): N 122.906 122.906 125.568 -2.662 RESID 602 (E): HA 4.326 4.326 4.357 -0.031 RESID 602 (E): C 174.634 174.634 175.938 -1.304 RESID 602 (E): CA 56.850 56.850 56.524 0.326 RESID 602 (E): CB 30.233 30.233 29.807 0.426 RESID 602 (E): H 8.508 8.508 8.764 -0.256 RESID 603 (E): N 121.247 121.247 118.803 2.444 RESID 603 (E): HA 4.239 4.239 4.396 -0.157 RESID 603 (E): C 174.165 174.165 174.815 -0.650 RESID 603 (E): CA 56.889 56.889 56.818 0.071 RESID 603 (E): CB 30.194 30.194 29.550 0.644 RESID 603 (E): H 8.380 8.380 8.055 0.325 RESID 604 (E): N 121.990 121.990 119.039 2.951 RESID 604 (E): HA 4.179 4.179 4.425 -0.246 RESID 604 (E): C 174.400 174.400 176.509 -2.109 RESID 604 (E): CA 57.653 57.653 57.228 0.425 RESID 604 (E): CB 30.122 30.122 30.937 -0.815 RESID 604 (E): H 8.428 8.428 8.301 0.127 RESID 605 (D): N 120.083 120.083 119.247 0.836 RESID 605 (D): HA 4.544 4.544 4.470 0.074 RESID 605 (D): C 174.523 174.523 177.791 -3.268 RESID 605 (D): CA 54.877 54.877 56.290 -1.413 RESID 605 (D): CB 40.810 40.810 41.080 -0.270 RESID 605 (D): H 8.423 8.423 8.544 -0.121 RESID 606 (K): N 120.570 120.570 118.432 2.138 RESID 606 (K): HA 4.270 4.270 4.180 0.090 RESID 606 (K): C 174.801 174.801 176.268 -1.467 RESID 606 (K): CA 56.528 56.528 58.083 -1.555 RESID 606 (K): CB 32.579 32.579 32.782 -0.203 RESID 606 (K): H 8.060 8.060 8.418 -0.358 RESID 607 (C): N 118.438 118.438 118.204 0.234 RESID 607 (C): HA 4.369 4.369 4.410 -0.041 RESID 607 (C): C 177.603 177.603 174.399 3.204 RESID 607 (C): CA 58.242 58.242 57.614 0.628 RESID 607 (C): CB 27.989 27.989 25.729 2.260 RESID 607 (C): H 8.061 8.061 7.846 0.215 RESID 608 (K): N 125.690 125.690 127.887 -2.197 RESID 608 (K): HA 4.551 4.551 4.590 -0.039 RESID 608 (K): CA 54.516 54.516 53.705 0.811 RESID 608 (K): CB 32.766 32.766 32.458 0.308 RESID 608 (K): H 8.378 8.378 8.128 0.250 RESID 609 (P): HA 4.335 4.335 4.404 -0.069 RESID 609 (P): C 174.437 174.437 176.283 -1.846 RESID 609 (P): CA 63.188 63.188 62.724 0.464 RESID 609 (P): CB 32.229 32.229 32.361 -0.132 RESID 610 (M): N 122.149 122.149 120.018 2.131 RESID 610 (M): HA 4.646 4.646 4.650 -0.004 RESID 610 (M): C 174.456 174.456 175.250 -0.794 RESID 610 (M): CA 56.029 56.029 54.006 2.023 RESID 610 (M): CB 35.912 35.912 34.163 1.749 RESID 610 (M): H 8.627 8.627 8.073 0.554 RESID 611 (S): N 119.481 119.481 118.476 1.005 RESID 611 (S): HA 4.541 4.541 4.340 0.201 RESID 611 (S): C 176.345 176.345 175.855 0.490 RESID 611 (S): CA 56.944 56.944 57.925 -0.980 RESID 611 (S): CB 65.731 65.731 64.448 1.283 RESID 611 (S): H 9.160 9.160 8.248 0.912 RESID 612 (Y): N 122.531 122.531 119.284 3.247 RESID 612 (Y): HA 3.982 3.982 4.312 -0.330 RESID 612 (Y): C 174.330 174.330 177.700 -3.370 RESID 612 (Y): CA 63.048 63.048 60.286 2.762 RESID 612 (Y): CB 38.093 38.093 37.249 0.844 RESID 612 (Y): H 9.159 9.159 8.490 0.669 RESID 613 (E): N 117.236 117.236 120.849 -3.613 RESID 613 (E): HA 3.838 3.838 4.044 -0.206 RESID 613 (E): C 181.728 181.728 178.752 2.976 RESID 613 (E): CA 59.956 59.956 60.381 -0.425 RESID 613 (E): CB 28.780 28.780 28.792 -0.012 RESID 613 (E): H 8.797 8.797 8.431 0.366 RESID 614 (E): N 120.018 120.018 117.490 2.528 RESID 614 (E): HA 3.970 3.970 4.086 -0.116 RESID 614 (E): C 171.923 171.923 178.982 -7.059 RESID 614 (E): CA 59.598 59.598 59.104 0.494 RESID 614 (E): CB 30.452 30.452 29.444 1.008 RESID 614 (E): H 7.784 7.784 8.482 -0.698 RESID 615 (K): N 121.211 121.211 120.128 1.083 RESID 615 (K): HA 3.683 3.683 3.964 -0.281 RESID 615 (K): C 174.044 174.044 178.866 -4.822 RESID 615 (K): CA 60.233 60.233 60.046 0.187 RESID 615 (K): CB 33.466 33.466 32.729 0.737 RESID 615 (K): H 8.097 8.097 7.900 0.197 RESID 616 (R): N 119.207 119.207 119.189 0.018 RESID 616 (R): HA 3.430 3.430 4.084 -0.654 RESID 616 (R): C 173.133 173.133 178.828 -5.695 RESID 616 (R): CA 59.140 59.140 59.182 -0.042 RESID 616 (R): CB 29.621 29.621 29.488 0.133 RESID 616 (R): H 8.440 8.440 8.578 -0.138 RESID 617 (Q): N 118.793 118.793 119.014 -0.221 RESID 617 (Q): HA 3.727 3.727 4.154 -0.427 RESID 617 (Q): C 174.511 174.511 178.511 -4.000 RESID 617 (Q): CA 58.147 58.147 58.994 -0.847 RESID 617 (Q): CB 28.205 28.205 28.738 -0.533 RESID 617 (Q): H 8.056 8.056 7.646 0.410 RESID 618 (L): N 120.233 120.233 119.656 0.577 RESID 618 (L): HA 4.184 4.184 4.055 0.129 RESID 618 (L): C 173.723 173.723 178.883 -5.160 RESID 618 (L): CA 57.754 57.754 57.854 -0.100 RESID 618 (L): CB 41.135 41.135 41.797 -0.662 RESID 618 (L): H 7.656 7.656 8.222 -0.566 RESID 619 (S): N 111.701 111.701 115.144 -3.443 RESID 619 (S): HA 3.685 3.685 4.065 -0.380 RESID 619 (S): C 173.637 173.637 176.936 -3.299 RESID 619 (S): CA 60.665 60.665 61.514 -0.849 RESID 619 (S): CB 63.231 63.231 62.852 0.379 RESID 619 (S): H 7.506 7.506 7.923 -0.417 RESID 620 (L): N 120.516 120.516 122.307 -1.791 RESID 620 (L): HA 4.006 4.006 4.174 -0.168 RESID 620 (L): C 181.061 181.061 177.801 3.260 RESID 620 (L): CA 58.042 58.042 57.835 0.207 RESID 620 (L): CB 41.536 41.536 42.157 -0.621 RESID 620 (L): H 7.930 7.930 7.615 0.315 RESID 621 (D): N 122.127 122.127 120.119 2.008 RESID 621 (D): HA 4.312 4.312 4.279 0.033 RESID 621 (D): C 171.744 171.744 178.998 -7.254 RESID 621 (D): CA 57.676 57.676 57.617 0.059 RESID 621 (D): CB 40.301 40.301 40.730 -0.429 RESID 621 (D): H 8.714 8.714 8.315 0.399 RESID 622 (I): N 120.694 120.694 119.175 1.519 RESID 622 (I): HA 3.652 3.652 3.734 -0.082 RESID 622 (I): C 173.704 173.704 177.849 -4.145 RESID 622 (I): CA 65.318 65.318 64.678 0.640 RESID 622 (I): CB 37.012 37.012 37.970 -0.958 RESID 622 (I): H 8.380 8.380 8.192 0.188 RESID 623 (N): N 115.690 115.690 117.476 -1.786 RESID 623 (N): HA 4.423 4.423 4.485 -0.062 RESID 623 (N): C 175.711 175.711 176.604 -0.893 RESID 623 (N): CA 55.665 55.665 55.692 -0.027 RESID 623 (N): CB 39.922 39.922 38.445 1.477 RESID 623 (N): H 7.507 7.507 7.754 -0.247 RESID 624 (K): N 116.857 116.857 117.907 -1.050 RESID 624 (K): HA 4.345 4.345 4.157 0.188 RESID 624 (K): C 174.230 174.230 177.536 -3.306 RESID 624 (K): CA 56.340 56.340 57.726 -1.386 RESID 624 (K): CB 33.664 33.664 32.870 0.794 RESID 624 (K): H 7.640 7.640 8.047 -0.407 RESID 625 (L): N 120.598 120.598 120.906 -0.308 RESID 625 (L): HA 4.356 4.356 4.231 0.125 RESID 625 (L): CA 53.334 53.334 53.815 -0.481 RESID 625 (L): CB 41.274 41.274 41.367 -0.093 RESID 625 (L): H 7.364 7.364 7.554 -0.190 RESID 626 (P): HA 4.646 4.646 4.509 0.137 RESID 626 (P): C 172.983 172.983 177.855 -4.872 RESID 626 (P): CA 62.363 62.363 62.317 0.046 RESID 626 (P): CB 32.472 32.472 32.824 -0.352 RESID 627 (G): N 110.913 110.913 109.444 1.469 RESID 627 (G): C 174.242 174.242 176.425 -2.183 RESID 627 (G): CA 48.589 48.589 47.374 1.214 RESID 627 (G): H 8.964 8.964 8.657 0.307 RESID 628 (E): N 119.239 119.239 120.784 -1.545 RESID 628 (E): HA 4.384 4.384 4.093 0.291 RESID 628 (E): C 172.733 172.733 179.186 -6.453 RESID 628 (E): CA 59.310 59.310 60.017 -0.707 RESID 628 (E): CB 28.840 28.840 29.274 -0.434 RESID 628 (E): H 9.493 9.493 8.674 0.819 RESID 629 (K): N 116.420 116.420 117.460 -1.040 RESID 629 (K): HA 4.665 4.665 4.134 0.531 RESID 629 (K): C 172.340 172.340 179.131 -6.791 RESID 629 (K): CA 55.558 55.558 59.030 -3.472 RESID 629 (K): CB 32.589 32.589 32.058 0.531 RESID 629 (K): H 8.017 8.017 8.014 0.003 RESID 630 (L): N 120.446 120.446 120.822 -0.376 RESID 630 (L): HA 4.116 4.116 4.071 0.045 RESID 630 (L): C 172.942 172.942 178.489 -5.547 RESID 630 (L): CA 57.244 57.244 58.138 -0.894 RESID 630 (L): CB 42.592 42.592 41.986 0.606 RESID 630 (L): H 7.960 7.960 8.276 -0.316 RESID 631 (G): N 107.478 107.478 106.460 1.018 RESID 631 (G): C 174.674 174.674 176.231 -1.557 RESID 631 (G): CA 47.719 47.719 47.438 0.281 RESID 631 (G): H 8.126 8.126 8.808 -0.682 RESID 632 (R): N 120.720 120.720 120.863 -0.143 RESID 632 (R): HA 4.024 4.024 4.069 -0.045 RESID 632 (R): C 173.548 173.548 178.767 -5.219 RESID 632 (R): CA 57.325 57.325 59.635 -2.309 RESID 632 (R): CB 28.836 28.836 30.257 -1.421 RESID 632 (R): H 7.701 7.701 7.540 0.161 RESID 633 (V): N 118.875 118.875 119.140 -0.265 RESID 633 (V): HA 3.249 3.249 3.679 -0.430 RESID 633 (V): C 174.956 174.956 177.853 -2.897 RESID 633 (V): CA 66.759 66.759 66.656 0.103 RESID 633 (V): CB 30.461 30.461 31.707 -1.246 RESID 633 (V): H 6.956 6.956 7.363 -0.407 RESID 634 (V): N 117.257 117.257 118.626 -1.369 RESID 634 (V): HA 2.943 2.943 3.538 -0.595 RESID 634 (V): C 174.441 174.441 177.825 -3.384 RESID 634 (V): CA 67.280 67.280 67.234 0.046 RESID 634 (V): CB 31.065 31.065 31.297 -0.231 RESID 634 (V): H 6.967 6.967 8.443 -1.476 RESID 635 (H): N 117.724 117.724 118.066 -0.342 RESID 635 (H): HA 4.263 4.263 4.310 -0.047 RESID 635 (H): C 172.614 172.614 176.894 -4.280 RESID 635 (H): CA 59.873 59.873 59.691 0.182 RESID 635 (H): CB 31.137 31.137 30.040 1.097 RESID 635 (H): H 7.643 7.643 7.525 0.118 RESID 636 (I): N 121.433 121.433 118.780 2.653 RESID 636 (I): HA 3.419 3.419 3.693 -0.274 RESID 636 (I): C 173.995 173.995 177.766 -3.771 RESID 636 (I): CA 66.007 66.007 64.820 1.187 RESID 636 (I): CB 38.107 38.107 37.811 0.296 RESID 636 (I): H 8.468 8.468 7.770 0.698 RESID 637 (I): N 117.186 117.186 119.553 -2.367 RESID 637 (I): HA 3.422 3.422 3.557 -0.135 RESID 637 (I): C 173.876 173.876 178.221 -4.345 RESID 637 (I): CA 65.449 65.449 65.389 0.060 RESID 637 (I): CB 37.358 37.358 37.545 -0.187 RESID 637 (I): H 7.544 7.544 7.618 -0.074 RESID 638 (Q): N 115.896 115.896 115.922 -0.026 RESID 638 (Q): HA 3.894 3.894 4.030 -0.136 RESID 638 (Q): C 173.121 173.121 176.818 -3.697 RESID 638 (Q): CA 58.915 58.915 58.005 0.909 RESID 638 (Q): CB 28.260 28.260 28.329 -0.069 RESID 638 (Q): H 8.656 8.656 8.206 0.450 RESID 639 (S): N 111.390 111.390 114.908 -3.518 RESID 639 (S): HA 4.151 4.151 4.445 -0.294 RESID 639 (S): C 175.580 175.580 175.613 -0.033 RESID 639 (S): CA 60.556 60.556 60.341 0.215 RESID 639 (S): CB 63.382 63.382 63.912 -0.530 RESID 639 (S): H 8.008 8.008 7.909 0.099 RESID 640 (R): N 118.599 118.599 119.803 -1.204 RESID 640 (R): HA 4.371 4.371 4.383 -0.012 RESID 640 (R): C 174.712 174.712 176.139 -1.427 RESID 640 (R): CA 56.354 56.354 56.441 -0.087 RESID 640 (R): CB 32.876 32.876 31.473 1.403 RESID 640 (R): H 7.502 7.502 7.942 -0.440 RESID 641 (E): N 117.907 117.907 120.317 -2.410 RESID 641 (E): HA 4.881 4.881 4.186 0.695 RESID 641 (E): CA 53.274 53.274 55.647 -2.373 RESID 641 (E): CB 28.751 28.751 30.574 -1.823 RESID 641 (E): H 7.906 7.906 7.865 0.041 RESID 642 (P): HA 4.429 4.429 4.389 0.040 RESID 642 (P): C 173.467 173.467 177.322 -3.855 RESID 642 (P): CA 64.119 64.119 64.008 0.111 RESID 642 (P): CB 31.794 31.794 32.175 -0.381 RESID 643 (S): N 113.841 113.841 113.137 0.704 RESID 643 (S): HA 4.423 4.423 4.288 0.135 RESID 643 (S): C 176.436 176.436 174.538 1.898 RESID 643 (S): CA 58.929 58.929 59.337 -0.408 RESID 643 (S): CB 63.473 63.473 63.255 0.218 RESID 643 (S): H 8.307 8.307 8.343 -0.036 RESID 644 (L): N 123.432 123.432 121.238 2.194 RESID 644 (L): HA 4.366 4.366 4.113 0.253 RESID 644 (L): C 173.751 173.751 175.667 -1.916 RESID 644 (L): CA 55.360 55.360 55.857 -0.497 RESID 644 (L): CB 41.663 41.663 40.191 1.472 RESID 644 (L): H 7.990 7.990 8.004 -0.014 RESID 645 (K): N 122.030 122.030 123.869 -1.839 RESID 645 (K): HA 4.208 4.208 4.359 -0.151 RESID 645 (K): C 175.107 175.107 175.236 -0.129 RESID 645 (K): CA 57.102 57.102 56.084 1.018 RESID 645 (K): CB 32.667 32.667 33.548 -0.881 RESID 645 (K): H 8.087 8.087 8.164 -0.077 RESID 646 (N): N 119.897 119.897 118.287 1.610 RESID 646 (N): HA 4.863 4.863 4.891 -0.028 RESID 646 (N): C 176.439 176.439 175.604 0.835 RESID 646 (N): CA 52.888 52.888 53.000 -0.112 RESID 646 (N): CB 38.910 38.910 39.459 -0.549 RESID 646 (N): H 8.410 8.410 8.126 0.284 RESID 647 (S): N 116.088 116.088 114.767 1.321 RESID 647 (S): HA 4.426 4.426 4.467 -0.041 RESID 647 (S): C 177.489 177.489 173.685 3.804 RESID 647 (S): CA 59.255 59.255 59.418 -0.163 RESID 647 (S): CB 63.884 63.884 63.647 0.237 RESID 647 (S): H 8.169 8.169 8.551 -0.382 RESID 648 (N): N 122.226 122.226 119.698 2.528 RESID 648 (N): HA 5.045 5.045 5.119 -0.074 RESID 648 (N): CA 50.791 50.791 50.151 0.640 RESID 648 (N): CB 39.395 39.395 39.797 -0.402 RESID 648 (N): H 8.508 8.508 7.907 0.601 RESID 649 (P): HA 4.437 4.437 4.578 -0.141 RESID 649 (P): C 174.842 174.842 175.972 -1.130 RESID 649 (P): CA 64.200 64.200 64.104 0.096 RESID 649 (P): CB 32.345 32.345 31.878 0.467 RESID 650 (D): N 115.531 115.531 117.161 -1.630 RESID 650 (D): HA 4.799 4.799 4.606 0.193 RESID 650 (D): C 176.762 176.762 175.248 1.514 RESID 650 (D): CA 54.082 54.082 54.313 -0.231 RESID 650 (D): CB 42.074 42.074 40.574 1.500 RESID 650 (D): H 8.152 8.152 8.338 -0.186 RESID 651 (E): N 118.623 118.623 119.298 -0.675 RESID 651 (E): HA 5.426 5.426 4.525 0.901 RESID 651 (E): C 177.397 177.397 174.301 3.096 RESID 651 (E): CA 55.809 55.809 55.847 -0.038 RESID 651 (E): CB 33.314 33.314 32.182 1.132 RESID 651 (E): H 7.495 7.495 7.686 -0.191 RESID 652 (I): N 123.206 123.206 122.935 0.271 RESID 652 (I): HA 4.527 4.527 4.452 0.075 RESID 652 (I): C 177.606 177.606 174.355 3.251 RESID 652 (I): CA 59.728 59.728 60.692 -0.964 RESID 652 (I): CB 40.912 40.912 41.301 -0.390 RESID 652 (I): H 9.112 9.112 8.245 0.867 RESID 653 (E): N 127.136 127.136 128.291 -1.155 RESID 653 (E): HA 4.797 4.797 4.519 0.278 RESID 653 (E): C 176.279 176.279 175.003 1.276 RESID 653 (E): CA 55.445 55.445 55.150 0.295 RESID 653 (E): CB 31.427 31.427 30.269 1.158 RESID 653 (E): H 8.618 8.618 8.551 0.067 RESID 654 (I): N 125.297 125.297 128.213 -2.916 RESID 654 (I): HA 3.901 3.901 4.488 -0.587 RESID 654 (I): C 178.345 178.345 175.601 2.744 RESID 654 (I): CA 60.670 60.670 60.927 -0.257 RESID 654 (I): CB 39.356 39.356 38.840 0.516 RESID 654 (I): H 8.957 8.957 8.379 0.578 RESID 655 (D): N 125.913 125.913 129.190 -3.277 RESID 655 (D): HA 5.236 5.236 4.861 0.375 RESID 655 (D): C 173.152 173.152 176.634 -3.482 RESID 655 (D): CA 51.504 51.504 52.753 -1.249 RESID 655 (D): CB 41.593 41.593 40.456 1.137 RESID 655 (D): H 8.506 8.506 8.508 -0.002 RESID 656 (F): N 122.277 122.277 123.189 -0.912 RESID 656 (F): HA 3.975 3.975 4.079 -0.104 RESID 656 (F): C 174.703 174.703 177.330 -2.627 RESID 656 (F): CA 61.588 61.588 59.018 2.570 RESID 656 (F): CB 38.778 38.778 38.954 -0.176 RESID 656 (F): H 9.289 9.289 8.671 0.618 RESID 657 (E): N 114.858 114.858 117.542 -2.684 RESID 657 (E): HA 4.341 4.341 4.151 0.190 RESID 657 (E): C 173.470 173.470 177.744 -4.274 RESID 657 (E): CA 58.309 58.309 58.844 -0.535 RESID 657 (E): CB 30.093 30.093 29.300 0.793 RESID 657 (E): H 8.673 8.673 8.553 0.120 RESID 658 (T): N 106.278 106.278 112.640 -6.362 RESID 658 (T): HA 4.519 4.519 4.428 0.091 RESID 658 (T): C 176.322 176.322 175.207 1.115 RESID 658 (T): CA 61.351 61.351 62.708 -1.357 RESID 658 (T): CB 69.766 69.766 70.215 -0.449 RESID 658 (T): H 7.525 7.525 7.766 -0.241 RESID 659 (L): N 121.640 121.640 123.912 -2.272 RESID 659 (L): HA 4.380 4.380 4.171 0.209 RESID 659 (L): C 174.995 174.995 175.935 -0.940 RESID 659 (L): CA 54.489 54.489 56.186 -1.697 RESID 659 (L): CB 43.383 43.383 42.879 0.504 RESID 659 (L): H 6.672 6.672 7.811 -1.139 RESID 660 (K): N 123.396 123.396 125.132 -1.736 RESID 660 (K): HA 4.457 4.457 4.513 -0.056 RESID 660 (K): CA 55.679 55.679 54.453 1.226 RESID 660 (K): CB 31.727 31.727 32.588 -0.861 RESID 660 (K): H 10.024 10.024 8.432 1.592 RESID 661 (P): HA 4.183 4.183 4.293 -0.110 RESID 661 (P): C 172.798 172.798 178.917 -6.119 RESID 661 (P): CA 66.160 66.160 65.453 0.707 RESID 661 (P): CB 32.020 32.020 31.994 0.026 RESID 662 (S): N 110.281 110.281 113.753 -3.472 RESID 662 (S): HA 4.310 4.310 4.143 0.167 RESID 662 (S): C 173.679 173.679 176.526 -2.847 RESID 662 (S): CA 60.823 60.823 62.079 -1.256 RESID 662 (S): CB 61.735 61.735 62.676 -0.941 RESID 662 (S): H 8.581 8.581 8.450 0.131 RESID 663 (T): N 122.407 122.407 117.513 4.894 RESID 663 (T): HA 3.790 3.790 4.038 -0.248 RESID 663 (T): C 175.149 175.149 176.008 -0.859 RESID 663 (T): CA 65.916 65.916 66.494 -0.578 RESID 663 (T): CB 67.230 67.230 68.778 -1.548 RESID 663 (T): H 7.373 7.373 7.981 -0.608 RESID 664 (L): N 120.971 120.971 122.377 -1.406 RESID 664 (L): HA 3.801 3.801 3.698 0.103 RESID 664 (L): C 172.376 172.376 178.116 -5.740 RESID 664 (L): CA 58.590 58.590 58.685 -0.095 RESID 664 (L): CB 40.907 40.907 41.775 -0.868 RESID 664 (L): H 8.043 8.043 7.509 0.534 RESID 665 (R): N 115.708 115.708 118.152 -2.444 RESID 665 (R): HA 4.208 4.208 3.853 0.355 RESID 665 (R): C 172.535 172.535 178.382 -5.847 RESID 665 (R): CA 57.483 57.483 59.440 -1.957 RESID 665 (R): CB 28.990 28.990 30.070 -1.079 RESID 665 (R): H 8.357 8.357 7.973 0.384 RESID 666 (E): N 122.889 122.889 119.169 3.720 RESID 666 (E): HA 4.205 4.205 4.063 0.142 RESID 666 (E): C 181.636 181.636 179.039 2.597 RESID 666 (E): CA 59.678 59.678 59.371 0.307 RESID 666 (E): CB 28.825 28.825 29.116 -0.290 RESID 666 (E): H 7.921 7.921 7.646 0.275 RESID 667 (L): N 119.805 119.805 119.120 0.685 RESID 667 (L): HA 4.126 4.126 4.075 0.051 RESID 667 (L): C 173.545 173.545 178.663 -5.118 RESID 667 (L): CA 58.106 58.106 57.579 0.527 RESID 667 (L): CB 43.071 43.071 41.617 1.454 RESID 667 (L): H 8.534 8.534 7.826 0.708 RESID 668 (E): N 120.485 120.485 119.491 0.994 RESID 668 (E): HA 3.807 3.807 3.926 -0.119 RESID 668 (E): C 172.719 172.719 179.300 -6.581 RESID 668 (E): CA 59.944 59.944 59.882 0.062 RESID 668 (E): CB 30.176 30.176 29.428 0.748 RESID 668 (E): H 8.697 8.697 7.892 0.805 RESID 669 (R): N 120.405 120.405 118.173 2.232 RESID 669 (R): HA 4.020 4.020 4.127 -0.107 RESID 669 (R): C 172.129 172.129 178.773 -6.644 RESID 669 (R): CA 59.942 59.942 59.258 0.684 RESID 669 (R): CB 30.338 30.338 30.521 -0.183 RESID 669 (R): H 8.214 8.214 8.182 0.032 RESID 670 (Y): N 120.203 120.203 119.902 0.301 RESID 670 (Y): HA 4.350 4.350 4.339 0.011 RESID 670 (Y): C 172.860 172.860 177.924 -5.064 RESID 670 (Y): CA 61.338 61.338 61.001 0.337 RESID 670 (Y): CB 38.272 38.272 38.483 -0.210 RESID 670 (Y): H 8.041 8.041 8.007 0.034 RESID 671 (V): N 121.488 121.488 118.949 2.539 RESID 671 (V): HA 3.144 3.144 3.666 -0.522 RESID 671 (V): C 173.325 173.325 177.662 -4.337 RESID 671 (V): CA 67.488 67.488 66.285 1.203 RESID 671 (V): CB 31.439 31.439 31.708 -0.269 RESID 671 (V): H 9.235 9.235 8.946 0.289 RESID 672 (T): N 115.337 115.337 115.117 0.220 RESID 672 (T): HA 3.784 3.784 4.148 -0.364 RESID 672 (T): C 174.742 174.742 175.936 -1.194 RESID 672 (T): CA 66.890 66.890 66.784 0.106 RESID 672 (T): CB 68.445 68.445 68.673 -0.228 RESID 672 (T): H 8.461 8.461 7.649 0.812 RESID 673 (S): N 116.636 116.636 117.684 -1.048 RESID 673 (S): HA 4.245 4.245 4.159 0.086 RESID 673 (S): C 175.306 175.306 175.787 -0.481 RESID 673 (S): CA 61.461 61.461 62.045 -0.584 RESID 673 (S): CB 62.786 62.786 62.968 -0.181 RESID 673 (S): H 7.573 7.573 7.694 -0.121 RESID 674 (C): N 118.474 118.474 118.715 -0.241 RESID 674 (C): HA 4.181 4.181 4.192 -0.011 RESID 674 (C): C 175.008 175.008 177.095 -2.087 RESID 674 (C): CA 62.201 62.201 62.056 0.145 RESID 674 (C): CB 27.964 27.964 28.306 -0.342 RESID 674 (C): H 7.516 7.516 8.561 -1.045 RESID 675 (L): N 118.335 118.335 119.268 -0.933 RESID 675 (L): HA 4.318 4.318 4.112 0.206 RESID 675 (L): C 174.067 174.067 176.903 -2.836 RESID 675 (L): CA 55.465 55.465 55.748 -0.283 RESID 675 (L): CB 42.618 42.618 42.275 0.343 RESID 675 (L): H 7.687 7.687 7.892 -0.205 RESID 676 (R): N 119.371 119.371 118.542 0.829 RESID 676 (R): HA 4.282 4.282 4.056 0.226 RESID 676 (R): C 175.345 175.345 175.047 0.298 RESID 676 (R): CA 56.452 56.452 56.687 -0.235 RESID 676 (R): CB 30.221 30.221 27.683 2.538 RESID 676 (R): H 7.814 7.814 7.687 0.127 RESID 677 (K): N 121.697 121.697 121.918 -0.221 RESID 677 (K): HA 4.278 4.278 4.348 -0.070 RESID 677 (K): C 174.921 174.921 176.945 -2.024 RESID 677 (K): CA 56.387 56.387 56.378 0.009 RESID 677 (K): CB 32.960 32.960 33.319 -0.359 RESID 677 (K): H 8.054 8.054 7.915 0.139 N HA C CA CB H RESID 602 (E): -2.662 -0.031 -1.304 0.326 0.426 -0.256 RESID 603 (E): 2.444 -0.157 -0.650 0.071 0.644 0.325 RESID 604 (E): 2.951 -0.246 -2.109 0.425 -0.815 0.127 RESID 605 (D): 0.836 0.074 -3.268 -1.413 -0.270 -0.121 RESID 606 (K): 2.138 0.090 -1.467 -1.555 -0.203 -0.358 RESID 607 (C): 0.234 -0.041 3.204 0.628 2.260 0.215 RESID 608 (K): -2.197 -0.039 ----- 0.811 0.308 0.250 RESID 609 (P): ----- -0.069 -1.846 0.464 -0.132 ----- RESID 610 (M): 2.131 -0.004 -0.794 2.023 1.749 0.554 RESID 611 (S): 1.005 0.201 0.490 -0.980 1.283 0.912 RESID 612 (Y): 3.247 -0.330 -3.370 2.762 0.844 0.669 RESID 613 (E): -3.613 -0.206 2.976 -0.425 -0.012 0.366 RESID 614 (E): 2.528 -0.116 -7.059 0.494 1.008 -0.698 RESID 615 (K): 1.083 -0.281 -4.822 0.187 0.737 0.197 RESID 616 (R): 0.018 -0.654 -5.695 -0.042 0.133 -0.138 RESID 617 (Q): -0.221 -0.427 -4.000 -0.847 -0.533 0.410 RESID 618 (L): 0.577 0.129 -5.160 -0.100 -0.662 -0.566 RESID 619 (S): -3.443 -0.380 -3.299 -0.849 0.379 -0.417 RESID 620 (L): -1.791 -0.168 3.260 0.207 -0.621 0.315 RESID 621 (D): 2.008 0.033 -7.254 0.059 -0.429 0.399 RESID 622 (I): 1.519 -0.082 -4.145 0.640 -0.958 0.188 RESID 623 (N): -1.786 -0.062 -0.893 -0.027 1.477 -0.247 RESID 624 (K): -1.050 0.188 -3.306 -1.386 0.794 -0.407 RESID 625 (L): -0.308 0.125 ----- -0.481 -0.093 -0.190 RESID 626 (P): ----- 0.137 -4.872 0.046 -0.352 ----- RESID 627 (G): 1.469 ----- -2.183 1.214 ----- 0.307 RESID 628 (E): -1.545 0.291 -6.453 -0.707 -0.434 0.819 RESID 629 (K): -1.040 0.531 -6.791 -3.472 0.531 0.003 RESID 630 (L): -0.376 0.045 -5.547 -0.894 0.606 -0.316 RESID 631 (G): 1.018 ----- -1.557 0.281 ----- -0.682 RESID 632 (R): -0.143 -0.045 -5.219 -2.309 -1.421 0.161 RESID 633 (V): -0.265 -0.430 -2.897 0.103 -1.246 -0.407 RESID 634 (V): -1.369 -0.595 -3.384 0.046 -0.231 -1.476 RESID 635 (H): -0.342 -0.047 -4.280 0.182 1.097 0.118 RESID 636 (I): 2.653 -0.274 -3.771 1.187 0.296 0.698 RESID 637 (I): -2.367 -0.135 -4.345 0.060 -0.187 -0.074 RESID 638 (Q): -0.026 -0.136 -3.697 0.909 -0.069 0.450 RESID 639 (S): -3.518 -0.294 -0.033 0.215 -0.530 0.099 RESID 640 (R): -1.204 -0.012 -1.427 -0.087 1.403 -0.440 RESID 641 (E): -2.410 0.695 ----- -2.373 -1.823 0.041 RESID 642 (P): ----- 0.040 -3.855 0.111 -0.381 ----- RESID 643 (S): 0.704 0.135 1.898 -0.408 0.218 -0.036 RESID 644 (L): 2.194 0.253 -1.916 -0.497 1.472 -0.014 RESID 645 (K): -1.839 -0.151 -0.129 1.018 -0.881 -0.077 RESID 646 (N): 1.610 -0.028 0.835 -0.112 -0.549 0.284 RESID 647 (S): 1.321 -0.041 3.804 -0.163 0.237 -0.382 RESID 648 (N): 2.528 -0.074 ----- 0.640 -0.402 0.601 RESID 649 (P): ----- -0.141 -1.130 0.096 0.467 ----- RESID 650 (D): -1.630 0.193 1.514 -0.231 1.500 -0.186 RESID 651 (E): -0.675 0.901 3.096 -0.038 1.132 -0.191 RESID 652 (I): 0.271 0.075 3.251 -0.964 -0.390 0.867 RESID 653 (E): -1.155 0.278 1.276 0.295 1.158 0.067 RESID 654 (I): -2.916 -0.587 2.744 -0.257 0.516 0.578 RESID 655 (D): -3.277 0.375 -3.482 -1.249 1.137 -0.002 RESID 656 (F): -0.912 -0.104 -2.627 2.570 -0.176 0.618 RESID 657 (E): -2.684 0.190 -4.274 -0.535 0.793 0.120 RESID 658 (T): -6.362 0.091 1.115 -1.357 -0.449 -0.241 RESID 659 (L): -2.272 0.209 -0.940 -1.697 0.504 -1.139 RESID 660 (K): -1.736 -0.056 ----- 1.226 -0.861 1.592 RESID 661 (P): ----- -0.110 -6.119 0.707 0.026 ----- RESID 662 (S): -3.472 0.167 -2.847 -1.256 -0.941 0.131 RESID 663 (T): 4.894 -0.248 -0.859 -0.578 -1.548 -0.608 RESID 664 (L): -1.406 0.103 -5.740 -0.095 -0.868 0.534 RESID 665 (R): -2.444 0.355 -5.847 -1.957 -1.079 0.384 RESID 666 (E): 3.720 0.142 2.597 0.307 -0.290 0.275 RESID 667 (L): 0.685 0.051 -5.118 0.527 1.454 0.708 RESID 668 (E): 0.994 -0.119 -6.581 0.062 0.748 0.805 RESID 669 (R): 2.232 -0.107 -6.644 0.684 -0.183 0.032 RESID 670 (Y): 0.301 0.011 -5.064 0.337 -0.210 0.034 RESID 671 (V): 2.539 -0.522 -4.337 1.203 -0.269 0.289 RESID 672 (T): 0.220 -0.364 -1.194 0.106 -0.228 0.812 RESID 673 (S): -1.048 0.086 -0.481 -0.584 -0.181 -0.121 RESID 674 (C): -0.241 -0.011 -2.087 0.145 -0.342 -1.045 RESID 675 (L): -0.933 0.206 -2.836 -0.283 0.343 -0.205 RESID 676 (R): 0.829 0.226 0.298 -0.235 2.538 0.127 RESID 677 (K): -0.221 -0.070 -2.024 0.009 -0.359 0.139 DATA CS_STAT_INFO N RMS: 2.078 ppm Count: 72 Average Difference: 0.211 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 77 Average Difference: 0.006 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.690 ppm Count: 72 Average Difference: 2.200 +/- 2.982 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 77 Average Difference: 0.095 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 75 Average Difference: -0.115 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 72 Average Difference: -0.073 +/- 0.507 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.452 -0.894 RESID 601 (S): HA 4.451 4.451 4.477 -0.026 RESID 601 (S): C 176.730 176.730 174.709 2.021 RESID 601 (S): CA 58.451 58.451 58.316 0.134 RESID 601 (S): CB 63.953 63.953 64.777 -0.824 RESID 601 (S): H 8.359 8.359 8.579 -0.220 RESID 602 (E): N 122.906 122.906 121.022 1.884 RESID 602 (E): HA 4.326 4.326 4.076 0.250 RESID 602 (E): C 174.634 174.634 174.784 -0.150 RESID 602 (E): CA 56.850 56.850 56.967 -0.117 RESID 602 (E): CB 30.233 30.233 29.643 0.590 RESID 602 (E): H 8.508 8.508 8.524 -0.016 RESID 603 (E): N 121.247 121.247 116.394 4.853 RESID 603 (E): HA 4.239 4.239 4.310 -0.071 RESID 603 (E): C 174.165 174.165 176.552 -2.387 RESID 603 (E): CA 56.889 56.889 57.338 -0.449 RESID 603 (E): CB 30.194 30.194 29.669 0.525 RESID 603 (E): H 8.380 8.380 7.856 0.524 RESID 604 (E): N 121.990 121.990 118.959 3.031 RESID 604 (E): HA 4.179 4.179 4.003 0.176 RESID 604 (E): C 174.400 174.400 177.737 -3.337 RESID 604 (E): CA 57.653 57.653 59.287 -1.634 RESID 604 (E): CB 30.122 30.122 29.247 0.875 RESID 604 (E): H 8.428 8.428 8.661 -0.233 RESID 605 (D): N 120.083 120.083 117.627 2.456 RESID 605 (D): HA 4.544 4.544 4.574 -0.030 RESID 605 (D): C 174.523 174.523 177.124 -2.601 RESID 605 (D): CA 54.877 54.877 55.221 -0.344 RESID 605 (D): CB 40.810 40.810 40.513 0.297 RESID 605 (D): H 8.423 8.423 8.278 0.145 RESID 606 (K): N 120.570 120.570 118.535 2.035 RESID 606 (K): HA 4.270 4.270 4.145 0.125 RESID 606 (K): C 174.801 174.801 177.377 -2.576 RESID 606 (K): CA 56.528 56.528 57.138 -0.610 RESID 606 (K): CB 32.579 32.579 32.519 0.060 RESID 606 (K): H 8.060 8.060 7.910 0.150 RESID 607 (C): N 118.438 118.438 119.260 -0.822 RESID 607 (C): HA 4.369 4.369 4.243 0.126 RESID 607 (C): C 177.603 177.603 173.853 3.750 RESID 607 (C): CA 58.242 58.242 59.702 -1.460 RESID 607 (C): CB 27.989 27.989 28.446 -0.457 RESID 607 (C): H 8.061 8.061 7.524 0.537 RESID 608 (K): N 125.690 125.690 125.811 -0.121 RESID 608 (K): HA 4.551 4.551 4.551 0.000 RESID 608 (K): CA 54.516 54.516 53.732 0.784 RESID 608 (K): CB 32.766 32.766 33.169 -0.403 RESID 608 (K): H 8.378 8.378 8.140 0.238 RESID 609 (P): HA 4.335 4.335 4.408 -0.073 RESID 609 (P): C 174.437 174.437 175.918 -1.481 RESID 609 (P): CA 63.188 63.188 62.724 0.464 RESID 609 (P): CB 32.229 32.229 32.313 -0.084 RESID 610 (M): N 122.149 122.149 120.547 1.602 RESID 610 (M): HA 4.646 4.646 4.659 -0.013 RESID 610 (M): C 174.456 174.456 175.812 -1.356 RESID 610 (M): CA 56.029 56.029 54.322 1.707 RESID 610 (M): CB 35.912 35.912 33.801 2.111 RESID 610 (M): H 8.627 8.627 8.218 0.409 RESID 611 (S): N 119.481 119.481 119.600 -0.119 RESID 611 (S): HA 4.541 4.541 4.235 0.306 RESID 611 (S): C 176.345 176.345 175.812 0.533 RESID 611 (S): CA 56.944 56.944 57.946 -1.002 RESID 611 (S): CB 65.731 65.731 64.217 1.514 RESID 611 (S): H 9.160 9.160 8.684 0.476 RESID 612 (Y): N 122.531 122.531 124.088 -1.557 RESID 612 (Y): HA 3.982 3.982 4.150 -0.168 RESID 612 (Y): C 174.330 174.330 177.682 -3.352 RESID 612 (Y): CA 63.048 63.048 60.728 2.320 RESID 612 (Y): CB 38.093 38.093 37.209 0.884 RESID 612 (Y): H 9.159 9.159 8.843 0.316 RESID 613 (E): N 117.236 117.236 119.195 -1.959 RESID 613 (E): HA 3.838 3.838 3.978 -0.140 RESID 613 (E): C 181.728 181.728 179.427 2.301 RESID 613 (E): CA 59.956 59.956 60.232 -0.276 RESID 613 (E): CB 28.780 28.780 28.748 0.032 RESID 613 (E): H 8.797 8.797 8.162 0.635 RESID 614 (E): N 120.018 120.018 118.572 1.446 RESID 614 (E): HA 3.970 3.970 4.208 -0.238 RESID 614 (E): C 171.923 171.923 178.936 -7.013 RESID 614 (E): CA 59.598 59.598 58.864 0.735 RESID 614 (E): CB 30.452 30.452 29.580 0.872 RESID 614 (E): H 7.784 7.784 7.936 -0.152 RESID 615 (K): N 121.211 121.211 120.014 1.197 RESID 615 (K): HA 3.683 3.683 4.116 -0.433 RESID 615 (K): C 174.044 174.044 179.272 -5.228 RESID 615 (K): CA 60.233 60.233 59.816 0.417 RESID 615 (K): CB 33.466 33.466 32.538 0.928 RESID 615 (K): H 8.097 8.097 8.061 0.036 RESID 616 (R): N 119.207 119.207 118.772 0.435 RESID 616 (R): HA 3.430 3.430 4.125 -0.695 RESID 616 (R): C 173.133 173.133 178.491 -5.358 RESID 616 (R): CA 59.140 59.140 59.712 -0.572 RESID 616 (R): CB 29.621 29.621 30.334 -0.713 RESID 616 (R): H 8.440 8.440 8.771 -0.331 RESID 617 (Q): N 118.793 118.793 118.880 -0.087 RESID 617 (Q): HA 3.727 3.727 4.132 -0.405 RESID 617 (Q): C 174.511 174.511 178.410 -3.899 RESID 617 (Q): CA 58.147 58.147 58.581 -0.434 RESID 617 (Q): CB 28.205 28.205 28.186 0.020 RESID 617 (Q): H 8.056 8.056 7.765 0.291 RESID 618 (L): N 120.233 120.233 116.891 3.342 RESID 618 (L): HA 4.184 4.184 4.406 -0.222 RESID 618 (L): C 173.723 173.723 178.154 -4.431 RESID 618 (L): CA 57.754 57.754 57.969 -0.215 RESID 618 (L): CB 41.135 41.135 41.622 -0.487 RESID 618 (L): H 7.656 7.656 7.529 0.127 RESID 619 (S): N 111.701 111.701 116.754 -5.053 RESID 619 (S): HA 3.685 3.685 4.182 -0.497 RESID 619 (S): C 173.637 173.637 176.743 -3.106 RESID 619 (S): CA 60.665 60.665 61.154 -0.489 RESID 619 (S): CB 63.231 63.231 62.957 0.274 RESID 619 (S): H 7.506 7.506 7.339 0.167 RESID 620 (L): N 120.516 120.516 122.215 -1.699 RESID 620 (L): HA 4.006 4.006 4.222 -0.216 RESID 620 (L): C 181.061 181.061 177.783 3.278 RESID 620 (L): CA 58.042 58.042 57.261 0.781 RESID 620 (L): CB 41.536 41.536 42.159 -0.623 RESID 620 (L): H 7.930 7.930 7.823 0.107 RESID 621 (D): N 122.127 122.127 120.514 1.613 RESID 621 (D): HA 4.312 4.312 4.283 0.029 RESID 621 (D): C 171.744 171.744 179.018 -7.274 RESID 621 (D): CA 57.676 57.676 57.792 -0.116 RESID 621 (D): CB 40.301 40.301 40.455 -0.154 RESID 621 (D): H 8.714 8.714 7.760 0.954 RESID 622 (I): N 120.694 120.694 118.320 2.374 RESID 622 (I): HA 3.652 3.652 3.768 -0.116 RESID 622 (I): C 173.704 173.704 177.852 -4.148 RESID 622 (I): CA 65.318 65.318 65.151 0.167 RESID 622 (I): CB 37.012 37.012 37.877 -0.865 RESID 622 (I): H 8.380 8.380 7.729 0.651 RESID 623 (N): N 115.690 115.690 117.199 -1.509 RESID 623 (N): HA 4.423 4.423 4.440 -0.017 RESID 623 (N): C 175.711 175.711 176.405 -0.694 RESID 623 (N): CA 55.665 55.665 55.859 -0.194 RESID 623 (N): CB 39.922 39.922 38.676 1.246 RESID 623 (N): H 7.507 7.507 7.653 -0.146 RESID 624 (K): N 116.857 116.857 118.812 -1.955 RESID 624 (K): HA 4.345 4.345 4.133 0.212 RESID 624 (K): C 174.230 174.230 177.041 -2.811 RESID 624 (K): CA 56.340 56.340 57.456 -1.116 RESID 624 (K): CB 33.664 33.664 32.892 0.773 RESID 624 (K): H 7.640 7.640 7.807 -0.167 RESID 625 (L): N 120.598 120.598 120.301 0.297 RESID 625 (L): HA 4.356 4.356 4.296 0.060 RESID 625 (L): CA 53.334 53.334 53.391 -0.057 RESID 625 (L): CB 41.274 41.274 41.494 -0.220 RESID 625 (L): H 7.364 7.364 7.140 0.224 RESID 626 (P): HA 4.646 4.646 4.509 0.137 RESID 626 (P): C 172.983 172.983 177.782 -4.799 RESID 626 (P): CA 62.363 62.363 62.421 -0.058 RESID 626 (P): CB 32.472 32.472 32.660 -0.188 RESID 627 (G): N 110.913 110.913 108.932 1.981 RESID 627 (G): C 174.242 174.242 176.397 -2.155 RESID 627 (G): CA 48.589 48.589 47.187 1.402 RESID 627 (G): H 8.964 8.964 8.604 0.360 RESID 628 (E): N 119.239 119.239 121.151 -1.912 RESID 628 (E): HA 4.384 4.384 4.028 0.356 RESID 628 (E): C 172.733 172.733 179.298 -6.565 RESID 628 (E): CA 59.310 59.310 59.937 -0.627 RESID 628 (E): CB 28.840 28.840 29.437 -0.597 RESID 628 (E): H 9.493 9.493 8.805 0.688 RESID 629 (K): N 116.420 116.420 117.725 -1.305 RESID 629 (K): HA 4.665 4.665 4.135 0.530 RESID 629 (K): C 172.340 172.340 178.779 -6.439 RESID 629 (K): CA 55.558 55.558 58.127 -2.569 RESID 629 (K): CB 32.589 32.589 31.992 0.597 RESID 629 (K): H 8.017 8.017 7.654 0.363 RESID 630 (L): N 120.446 120.446 120.862 -0.416 RESID 630 (L): HA 4.116 4.116 4.014 0.102 RESID 630 (L): C 172.942 172.942 178.540 -5.598 RESID 630 (L): CA 57.244 57.244 58.400 -1.156 RESID 630 (L): CB 42.592 42.592 41.737 0.855 RESID 630 (L): H 7.960 7.960 7.264 0.696 RESID 631 (G): N 107.478 107.478 105.368 2.110 RESID 631 (G): C 174.674 174.674 176.153 -1.479 RESID 631 (G): CA 47.719 47.719 47.147 0.572 RESID 631 (G): H 8.126 8.126 8.183 -0.057 RESID 632 (R): N 120.720 120.720 120.936 -0.216 RESID 632 (R): HA 4.024 4.024 3.975 0.049 RESID 632 (R): C 173.548 173.548 178.652 -5.104 RESID 632 (R): CA 57.325 57.325 59.271 -1.946 RESID 632 (R): CB 28.836 28.836 30.345 -1.509 RESID 632 (R): H 7.701 7.701 7.319 0.382 RESID 633 (V): N 118.875 118.875 119.708 -0.833 RESID 633 (V): HA 3.249 3.249 3.748 -0.499 RESID 633 (V): C 174.956 174.956 178.220 -3.264 RESID 633 (V): CA 66.759 66.759 65.904 0.855 RESID 633 (V): CB 30.461 30.461 31.211 -0.750 RESID 633 (V): H 6.956 6.956 8.181 -1.225 RESID 634 (V): N 117.257 117.257 117.540 -0.283 RESID 634 (V): HA 2.943 2.943 3.638 -0.695 RESID 634 (V): C 174.441 174.441 177.585 -3.144 RESID 634 (V): CA 67.280 67.280 66.480 0.800 RESID 634 (V): CB 31.065 31.065 30.533 0.532 RESID 634 (V): H 6.967 6.967 8.504 -1.537 RESID 635 (H): N 117.724 117.724 118.915 -1.191 RESID 635 (H): HA 4.263 4.263 4.350 -0.087 RESID 635 (H): C 172.614 172.614 178.047 -5.433 RESID 635 (H): CA 59.873 59.873 58.247 1.626 RESID 635 (H): CB 31.137 31.137 29.855 1.282 RESID 635 (H): H 7.643 7.643 7.398 0.245 RESID 636 (I): N 121.433 121.433 119.895 1.538 RESID 636 (I): HA 3.419 3.419 3.574 -0.155 RESID 636 (I): C 173.995 173.995 177.788 -3.793 RESID 636 (I): CA 66.007 66.007 64.747 1.260 RESID 636 (I): CB 38.107 38.107 37.432 0.675 RESID 636 (I): H 8.468 8.468 7.914 0.554 RESID 637 (I): N 117.186 117.186 119.615 -2.429 RESID 637 (I): HA 3.422 3.422 3.639 -0.217 RESID 637 (I): C 173.876 173.876 178.281 -4.405 RESID 637 (I): CA 65.449 65.449 65.452 -0.003 RESID 637 (I): CB 37.358 37.358 37.845 -0.487 RESID 637 (I): H 7.544 7.544 7.510 0.034 RESID 638 (Q): N 115.896 115.896 118.355 -2.459 RESID 638 (Q): HA 3.894 3.894 4.036 -0.142 RESID 638 (Q): C 173.121 173.121 178.018 -4.897 RESID 638 (Q): CA 58.915 58.915 58.338 0.577 RESID 638 (Q): CB 28.260 28.260 28.182 0.078 RESID 638 (Q): H 8.656 8.656 7.872 0.784 RESID 639 (S): N 111.390 111.390 115.476 -4.086 RESID 639 (S): HA 4.151 4.151 4.314 -0.163 RESID 639 (S): C 175.580 175.580 175.601 -0.021 RESID 639 (S): CA 60.556 60.556 60.402 0.154 RESID 639 (S): CB 63.382 63.382 63.424 -0.042 RESID 639 (S): H 8.008 8.008 8.092 -0.084 RESID 640 (R): N 118.599 118.599 119.293 -0.694 RESID 640 (R): HA 4.371 4.371 4.539 -0.168 RESID 640 (R): C 174.712 174.712 174.797 -0.085 RESID 640 (R): CA 56.354 56.354 55.281 1.073 RESID 640 (R): CB 32.876 32.876 31.311 1.565 RESID 640 (R): H 7.502 7.502 7.632 -0.130 RESID 641 (E): N 117.907 117.907 120.330 -2.423 RESID 641 (E): HA 4.881 4.881 4.660 0.221 RESID 641 (E): CA 53.274 53.274 52.348 0.926 RESID 641 (E): CB 28.751 28.751 31.580 -2.829 RESID 641 (E): H 7.906 7.906 7.425 0.481 RESID 642 (P): HA 4.429 4.429 4.402 0.027 RESID 642 (P): C 173.467 173.467 177.646 -4.179 RESID 642 (P): CA 64.119 64.119 64.122 -0.003 RESID 642 (P): CB 31.794 31.794 32.074 -0.280 RESID 643 (S): N 113.841 113.841 113.030 0.811 RESID 643 (S): HA 4.423 4.423 4.311 0.112 RESID 643 (S): C 176.436 176.436 174.363 2.073 RESID 643 (S): CA 58.929 58.929 59.187 -0.258 RESID 643 (S): CB 63.473 63.473 62.816 0.657 RESID 643 (S): H 8.307 8.307 8.274 0.033 RESID 644 (L): N 123.432 123.432 121.834 1.598 RESID 644 (L): HA 4.366 4.366 4.146 0.220 RESID 644 (L): C 173.751 173.751 176.230 -2.479 RESID 644 (L): CA 55.360 55.360 55.637 -0.277 RESID 644 (L): CB 41.663 41.663 40.191 1.472 RESID 644 (L): H 7.990 7.990 8.031 -0.041 RESID 645 (K): N 122.030 122.030 124.032 -2.002 RESID 645 (K): HA 4.208 4.208 4.355 -0.147 RESID 645 (K): C 175.107 175.107 175.429 -0.322 RESID 645 (K): CA 57.102 57.102 55.361 1.741 RESID 645 (K): CB 32.667 32.667 32.866 -0.199 RESID 645 (K): H 8.087 8.087 7.970 0.117 RESID 646 (N): N 119.897 119.897 118.596 1.301 RESID 646 (N): HA 4.863 4.863 4.739 0.124 RESID 646 (N): C 176.439 176.439 175.484 0.955 RESID 646 (N): CA 52.888 52.888 53.323 -0.435 RESID 646 (N): CB 38.910 38.910 37.718 1.192 RESID 646 (N): H 8.410 8.410 8.099 0.311 RESID 647 (S): N 116.088 116.088 119.131 -3.043 RESID 647 (S): HA 4.426 4.426 4.294 0.132 RESID 647 (S): C 177.489 177.489 174.076 3.413 RESID 647 (S): CA 59.255 59.255 60.334 -1.079 RESID 647 (S): CB 63.884 63.884 63.510 0.374 RESID 647 (S): H 8.169 8.169 8.646 -0.477 RESID 648 (N): N 122.226 122.226 118.193 4.033 RESID 648 (N): HA 5.045 5.045 5.044 0.001 RESID 648 (N): CA 50.791 50.791 50.406 0.385 RESID 648 (N): CB 39.395 39.395 40.191 -0.796 RESID 648 (N): H 8.508 8.508 7.774 0.734 RESID 649 (P): HA 4.437 4.437 4.354 0.083 RESID 649 (P): C 174.842 174.842 176.446 -1.604 RESID 649 (P): CA 64.200 64.200 64.084 0.116 RESID 649 (P): CB 32.345 32.345 31.710 0.635 RESID 650 (D): N 115.531 115.531 118.310 -2.779 RESID 650 (D): HA 4.799 4.799 4.645 0.154 RESID 650 (D): C 176.762 176.762 175.498 1.264 RESID 650 (D): CA 54.082 54.082 54.223 -0.141 RESID 650 (D): CB 42.074 42.074 40.892 1.182 RESID 650 (D): H 8.152 8.152 8.246 -0.094 RESID 651 (E): N 118.623 118.623 118.691 -0.068 RESID 651 (E): HA 5.426 5.426 4.471 0.955 RESID 651 (E): C 177.397 177.397 174.420 2.977 RESID 651 (E): CA 55.809 55.809 55.859 -0.050 RESID 651 (E): CB 33.314 33.314 32.272 1.042 RESID 651 (E): H 7.495 7.495 7.584 -0.089 RESID 652 (I): N 123.206 123.206 123.378 -0.172 RESID 652 (I): HA 4.527 4.527 4.356 0.171 RESID 652 (I): C 177.606 177.606 174.134 3.472 RESID 652 (I): CA 59.728 59.728 60.661 -0.933 RESID 652 (I): CB 40.912 40.912 41.037 -0.125 RESID 652 (I): H 9.112 9.112 8.259 0.853 RESID 653 (E): N 127.136 127.136 128.453 -1.317 RESID 653 (E): HA 4.797 4.797 4.510 0.287 RESID 653 (E): C 176.279 176.279 175.174 1.105 RESID 653 (E): CA 55.445 55.445 54.946 0.499 RESID 653 (E): CB 31.427 31.427 30.628 0.799 RESID 653 (E): H 8.618 8.618 8.622 -0.004 RESID 654 (I): N 125.297 125.297 127.190 -1.893 RESID 654 (I): HA 3.901 3.901 4.206 -0.305 RESID 654 (I): C 178.345 178.345 175.141 3.204 RESID 654 (I): CA 60.670 60.670 61.078 -0.408 RESID 654 (I): CB 39.356 39.356 38.584 0.771 RESID 654 (I): H 8.957 8.957 8.476 0.481 RESID 655 (D): N 125.913 125.913 129.526 -3.613 RESID 655 (D): HA 5.236 5.236 4.919 0.317 RESID 655 (D): C 173.152 173.152 176.457 -3.305 RESID 655 (D): CA 51.504 51.504 52.474 -0.969 RESID 655 (D): CB 41.593 41.593 40.598 0.995 RESID 655 (D): H 8.506 8.506 8.649 -0.143 RESID 656 (F): N 122.277 122.277 123.265 -0.988 RESID 656 (F): HA 3.975 3.975 4.186 -0.211 RESID 656 (F): C 174.703 174.703 176.827 -2.124 RESID 656 (F): CA 61.588 61.588 58.861 2.727 RESID 656 (F): CB 38.778 38.778 39.054 -0.276 RESID 656 (F): H 9.289 9.289 8.656 0.633 RESID 657 (E): N 114.858 114.858 117.344 -2.486 RESID 657 (E): HA 4.341 4.341 4.154 0.187 RESID 657 (E): C 173.470 173.470 177.638 -4.168 RESID 657 (E): CA 58.309 58.309 58.598 -0.289 RESID 657 (E): CB 30.093 30.093 29.576 0.517 RESID 657 (E): H 8.673 8.673 8.132 0.541 RESID 658 (T): N 106.278 106.278 112.009 -5.731 RESID 658 (T): HA 4.519 4.519 4.406 0.113 RESID 658 (T): C 176.322 176.322 175.244 1.078 RESID 658 (T): CA 61.351 61.351 62.211 -0.860 RESID 658 (T): CB 69.766 69.766 70.283 -0.517 RESID 658 (T): H 7.525 7.525 7.732 -0.207 RESID 659 (L): N 121.640 121.640 123.047 -1.407 RESID 659 (L): HA 4.380 4.380 4.210 0.170 RESID 659 (L): C 174.995 174.995 176.583 -1.588 RESID 659 (L): CA 54.489 54.489 56.117 -1.628 RESID 659 (L): CB 43.383 43.383 42.861 0.521 RESID 659 (L): H 6.672 6.672 8.001 -1.329 RESID 660 (K): N 123.396 123.396 124.599 -1.203 RESID 660 (K): HA 4.457 4.457 4.576 -0.119 RESID 660 (K): CA 55.679 55.679 53.895 1.784 RESID 660 (K): CB 31.727 31.727 32.224 -0.497 RESID 660 (K): H 10.024 10.024 8.213 1.811 RESID 661 (P): HA 4.183 4.183 4.284 -0.101 RESID 661 (P): C 172.798 172.798 178.493 -5.695 RESID 661 (P): CA 66.160 66.160 65.396 0.764 RESID 661 (P): CB 32.020 32.020 32.023 -0.003 RESID 662 (S): N 110.281 110.281 115.012 -4.731 RESID 662 (S): HA 4.310 4.310 4.014 0.296 RESID 662 (S): C 173.679 173.679 176.266 -2.587 RESID 662 (S): CA 60.823 60.823 62.211 -1.388 RESID 662 (S): CB 61.735 61.735 62.756 -1.021 RESID 662 (S): H 8.581 8.581 8.672 -0.091 RESID 663 (T): N 122.407 122.407 118.226 4.181 RESID 663 (T): HA 3.790 3.790 3.957 -0.167 RESID 663 (T): C 175.149 175.149 176.271 -1.122 RESID 663 (T): CA 65.916 65.916 66.298 -0.382 RESID 663 (T): CB 67.230 67.230 68.623 -1.392 RESID 663 (T): H 7.373 7.373 7.996 -0.623 RESID 664 (L): N 120.971 120.971 121.820 -0.849 RESID 664 (L): HA 3.801 3.801 3.666 0.135 RESID 664 (L): C 172.376 172.376 178.320 -5.944 RESID 664 (L): CA 58.590 58.590 58.511 0.079 RESID 664 (L): CB 40.907 40.907 41.757 -0.850 RESID 664 (L): H 8.043 8.043 7.357 0.686 RESID 665 (R): N 115.708 115.708 118.474 -2.766 RESID 665 (R): HA 4.208 4.208 3.899 0.309 RESID 665 (R): C 172.535 172.535 178.337 -5.802 RESID 665 (R): CA 57.483 57.483 58.927 -1.444 RESID 665 (R): CB 28.990 28.990 29.920 -0.930 RESID 665 (R): H 8.357 8.357 8.097 0.260 RESID 666 (E): N 122.889 122.889 119.311 3.578 RESID 666 (E): HA 4.205 4.205 4.030 0.175 RESID 666 (E): C 181.636 181.636 179.046 2.590 RESID 666 (E): CA 59.678 59.678 59.508 0.170 RESID 666 (E): CB 28.825 28.825 29.091 -0.266 RESID 666 (E): H 7.921 7.921 7.857 0.064 RESID 667 (L): N 119.805 119.805 118.503 1.302 RESID 667 (L): HA 4.126 4.126 4.112 0.014 RESID 667 (L): C 173.545 173.545 178.624 -5.079 RESID 667 (L): CA 58.106 58.106 57.381 0.725 RESID 667 (L): CB 43.071 43.071 41.637 1.434 RESID 667 (L): H 8.534 8.534 7.513 1.020 RESID 668 (E): N 120.485 120.485 119.777 0.708 RESID 668 (E): HA 3.807 3.807 3.922 -0.115 RESID 668 (E): C 172.719 172.719 178.720 -6.001 RESID 668 (E): CA 59.944 59.944 59.747 0.197 RESID 668 (E): CB 30.176 30.176 29.496 0.680 RESID 668 (E): H 8.697 8.697 7.762 0.935 RESID 669 (R): N 120.405 120.405 118.426 1.979 RESID 669 (R): HA 4.020 4.020 4.170 -0.150 RESID 669 (R): C 172.129 172.129 179.251 -7.122 RESID 669 (R): CA 59.942 59.942 59.897 0.045 RESID 669 (R): CB 30.338 30.338 30.549 -0.211 RESID 669 (R): H 8.214 8.214 8.085 0.129 RESID 670 (Y): N 120.203 120.203 118.335 1.868 RESID 670 (Y): HA 4.350 4.350 4.390 -0.040 RESID 670 (Y): C 172.860 172.860 177.822 -4.962 RESID 670 (Y): CA 61.338 61.338 60.069 1.269 RESID 670 (Y): CB 38.272 38.272 38.296 -0.024 RESID 670 (Y): H 8.041 8.041 7.530 0.511 RESID 671 (V): N 121.488 121.488 119.010 2.478 RESID 671 (V): HA 3.144 3.144 3.701 -0.557 RESID 671 (V): C 173.325 173.325 177.424 -4.099 RESID 671 (V): CA 67.488 67.488 66.091 1.397 RESID 671 (V): CB 31.439 31.439 31.791 -0.352 RESID 671 (V): H 9.235 9.235 8.781 0.454 RESID 672 (T): N 115.337 115.337 115.881 -0.544 RESID 672 (T): HA 3.784 3.784 4.108 -0.324 RESID 672 (T): C 174.742 174.742 175.780 -1.038 RESID 672 (T): CA 66.890 66.890 66.577 0.313 RESID 672 (T): CB 68.445 68.445 68.714 -0.269 RESID 672 (T): H 8.461 8.461 7.685 0.776 RESID 673 (S): N 116.636 116.636 116.665 -0.029 RESID 673 (S): HA 4.245 4.245 4.197 0.048 RESID 673 (S): C 175.306 175.306 175.935 -0.629 RESID 673 (S): CA 61.461 61.461 60.993 0.468 RESID 673 (S): CB 62.786 62.786 63.176 -0.390 RESID 673 (S): H 7.573 7.573 7.577 -0.004 RESID 674 (C): N 118.474 118.474 118.732 -0.258 RESID 674 (C): HA 4.181 4.181 4.324 -0.143 RESID 674 (C): C 175.008 175.008 176.298 -1.290 RESID 674 (C): CA 62.201 62.201 62.193 0.008 RESID 674 (C): CB 27.964 27.964 28.463 -0.499 RESID 674 (C): H 7.516 7.516 7.590 -0.074 RESID 675 (L): N 118.335 118.335 120.019 -1.684 RESID 675 (L): HA 4.318 4.318 4.164 0.154 RESID 675 (L): C 174.067 174.067 176.723 -2.656 RESID 675 (L): CA 55.465 55.465 55.697 -0.232 RESID 675 (L): CB 42.618 42.618 42.778 -0.160 RESID 675 (L): H 7.687 7.687 8.050 -0.363 RESID 676 (R): N 119.371 119.371 118.295 1.076 RESID 676 (R): HA 4.282 4.282 4.020 0.262 RESID 676 (R): C 175.345 175.345 174.680 0.665 RESID 676 (R): CA 56.452 56.452 56.812 -0.360 RESID 676 (R): CB 30.221 30.221 28.248 1.972 RESID 676 (R): H 7.814 7.814 7.671 0.143 RESID 677 (K): N 121.697 121.697 118.398 3.299 RESID 677 (K): HA 4.278 4.278 4.326 -0.048 RESID 677 (K): C 174.921 174.921 174.575 0.346 RESID 677 (K): CA 56.387 56.387 55.798 0.589 RESID 677 (K): CB 32.960 32.960 35.882 -2.922 RESID 677 (K): H 8.054 8.054 7.802 0.252 N HA C CA CB H RESID 602 (E): 1.884 0.250 -0.150 -0.117 0.590 -0.016 RESID 603 (E): 4.853 -0.071 -2.387 -0.449 0.525 0.524 RESID 604 (E): 3.031 0.176 -3.337 -1.634 0.875 -0.233 RESID 605 (D): 2.456 -0.030 -2.601 -0.344 0.297 0.145 RESID 606 (K): 2.035 0.125 -2.576 -0.610 0.060 0.150 RESID 607 (C): -0.822 0.126 3.750 -1.460 -0.457 0.537 RESID 608 (K): -0.121 0.000 ----- 0.784 -0.403 0.238 RESID 609 (P): ----- -0.073 -1.481 0.464 -0.084 ----- RESID 610 (M): 1.602 -0.013 -1.356 1.707 2.111 0.409 RESID 611 (S): -0.119 0.306 0.533 -1.002 1.514 0.476 RESID 612 (Y): -1.557 -0.168 -3.352 2.320 0.884 0.316 RESID 613 (E): -1.959 -0.140 2.301 -0.276 0.032 0.635 RESID 614 (E): 1.446 -0.238 -7.013 0.735 0.872 -0.152 RESID 615 (K): 1.197 -0.433 -5.228 0.417 0.928 0.036 RESID 616 (R): 0.435 -0.695 -5.358 -0.572 -0.713 -0.331 RESID 617 (Q): -0.087 -0.405 -3.899 -0.434 0.020 0.291 RESID 618 (L): 3.342 -0.222 -4.431 -0.215 -0.487 0.127 RESID 619 (S): -5.053 -0.497 -3.106 -0.489 0.274 0.167 RESID 620 (L): -1.699 -0.216 3.278 0.781 -0.623 0.107 RESID 621 (D): 1.613 0.029 -7.274 -0.116 -0.154 0.954 RESID 622 (I): 2.374 -0.116 -4.148 0.167 -0.865 0.651 RESID 623 (N): -1.509 -0.017 -0.694 -0.194 1.246 -0.146 RESID 624 (K): -1.955 0.212 -2.811 -1.116 0.773 -0.167 RESID 625 (L): 0.297 0.060 ----- -0.057 -0.220 0.224 RESID 626 (P): ----- 0.137 -4.799 -0.058 -0.188 ----- RESID 627 (G): 1.981 ----- -2.155 1.402 ----- 0.360 RESID 628 (E): -1.912 0.356 -6.565 -0.627 -0.597 0.688 RESID 629 (K): -1.305 0.530 -6.439 -2.569 0.597 0.363 RESID 630 (L): -0.416 0.102 -5.598 -1.156 0.855 0.696 RESID 631 (G): 2.110 ----- -1.479 0.572 ----- -0.057 RESID 632 (R): -0.216 0.049 -5.104 -1.946 -1.509 0.382 RESID 633 (V): -0.833 -0.499 -3.264 0.855 -0.750 -1.225 RESID 634 (V): -0.283 -0.695 -3.144 0.800 0.532 -1.537 RESID 635 (H): -1.191 -0.087 -5.433 1.626 1.282 0.245 RESID 636 (I): 1.538 -0.155 -3.793 1.260 0.675 0.554 RESID 637 (I): -2.429 -0.217 -4.405 -0.003 -0.487 0.034 RESID 638 (Q): -2.459 -0.142 -4.897 0.577 0.078 0.784 RESID 639 (S): -4.086 -0.163 -0.021 0.154 -0.042 -0.084 RESID 640 (R): -0.694 -0.168 -0.085 1.073 1.565 -0.130 RESID 641 (E): -2.423 0.221 ----- 0.926 -2.829 0.481 RESID 642 (P): ----- 0.027 -4.179 -0.003 -0.280 ----- RESID 643 (S): 0.811 0.112 2.073 -0.258 0.657 0.033 RESID 644 (L): 1.598 0.220 -2.479 -0.277 1.472 -0.041 RESID 645 (K): -2.002 -0.147 -0.322 1.741 -0.199 0.117 RESID 646 (N): 1.301 0.124 0.955 -0.435 1.192 0.311 RESID 647 (S): -3.043 0.132 3.413 -1.079 0.374 -0.477 RESID 648 (N): 4.033 0.001 ----- 0.385 -0.796 0.734 RESID 649 (P): ----- 0.083 -1.604 0.116 0.635 ----- RESID 650 (D): -2.779 0.154 1.264 -0.141 1.182 -0.094 RESID 651 (E): -0.068 0.955 2.977 -0.050 1.042 -0.089 RESID 652 (I): -0.172 0.171 3.472 -0.933 -0.125 0.853 RESID 653 (E): -1.317 0.287 1.105 0.499 0.799 -0.004 RESID 654 (I): -1.893 -0.305 3.204 -0.408 0.771 0.481 RESID 655 (D): -3.613 0.317 -3.305 -0.969 0.995 -0.143 RESID 656 (F): -0.988 -0.211 -2.124 2.727 -0.276 0.633 RESID 657 (E): -2.486 0.187 -4.168 -0.289 0.517 0.541 RESID 658 (T): -5.731 0.113 1.078 -0.860 -0.517 -0.207 RESID 659 (L): -1.407 0.170 -1.588 -1.628 0.521 -1.329 RESID 660 (K): -1.203 -0.119 ----- 1.784 -0.497 1.811 RESID 661 (P): ----- -0.101 -5.695 0.764 -0.003 ----- RESID 662 (S): -4.731 0.296 -2.587 -1.388 -1.021 -0.091 RESID 663 (T): 4.181 -0.167 -1.122 -0.382 -1.392 -0.623 RESID 664 (L): -0.849 0.135 -5.944 0.079 -0.850 0.686 RESID 665 (R): -2.766 0.309 -5.802 -1.444 -0.930 0.260 RESID 666 (E): 3.578 0.175 2.590 0.170 -0.266 0.064 RESID 667 (L): 1.302 0.014 -5.079 0.725 1.434 1.020 RESID 668 (E): 0.708 -0.115 -6.001 0.197 0.680 0.935 RESID 669 (R): 1.979 -0.150 -7.122 0.045 -0.211 0.129 RESID 670 (Y): 1.868 -0.040 -4.962 1.269 -0.024 0.511 RESID 671 (V): 2.478 -0.557 -4.099 1.397 -0.352 0.454 RESID 672 (T): -0.544 -0.324 -1.038 0.313 -0.269 0.776 RESID 673 (S): -0.029 0.048 -0.629 0.468 -0.390 -0.004 RESID 674 (C): -0.258 -0.143 -1.290 0.008 -0.499 -0.074 RESID 675 (L): -1.684 0.154 -2.656 -0.232 -0.160 -0.363 RESID 676 (R): 1.076 0.262 0.665 -0.360 1.972 0.143 RESID 677 (K): 3.299 -0.048 0.346 0.589 -2.922 0.252 DATA CS_STAT_INFO N RMS: 2.249 ppm Count: 72 Average Difference: 0.155 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 77 Average Difference: -0.007 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 3.694 ppm Count: 72 Average Difference: 2.183 +/- 3.001 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 77 Average Difference: -0.045 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 75 Average Difference: -0.102 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 72 Average Difference: -0.187 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.173 -0.615 RESID 601 (S): HA 4.451 4.451 4.233 0.218 RESID 601 (S): C 176.730 176.730 173.872 2.858 RESID 601 (S): CA 58.451 58.451 58.565 -0.114 RESID 601 (S): CB 63.953 63.953 63.579 0.374 RESID 601 (S): H 8.359 8.359 8.674 -0.315 RESID 602 (E): N 122.906 122.906 123.551 -0.645 RESID 602 (E): HA 4.326 4.326 4.305 0.021 RESID 602 (E): C 174.634 174.634 175.947 -1.313 RESID 602 (E): CA 56.850 56.850 56.769 0.081 RESID 602 (E): CB 30.233 30.233 29.544 0.689 RESID 602 (E): H 8.508 8.508 8.800 -0.292 RESID 603 (E): N 121.247 121.247 118.224 3.023 RESID 603 (E): HA 4.239 4.239 4.365 -0.126 RESID 603 (E): C 174.165 174.165 177.100 -2.935 RESID 603 (E): CA 56.889 56.889 57.276 -0.387 RESID 603 (E): CB 30.194 30.194 29.912 0.282 RESID 603 (E): H 8.380 8.380 8.233 0.147 RESID 604 (E): N 121.990 121.990 120.434 1.556 RESID 604 (E): HA 4.179 4.179 4.203 -0.024 RESID 604 (E): C 174.400 174.400 178.463 -4.063 RESID 604 (E): CA 57.653 57.653 58.349 -0.696 RESID 604 (E): CB 30.122 30.122 29.511 0.611 RESID 604 (E): H 8.428 8.428 8.608 -0.180 RESID 605 (D): N 120.083 120.083 121.059 -0.976 RESID 605 (D): HA 4.544 4.544 4.268 0.276 RESID 605 (D): C 174.523 174.523 177.573 -3.050 RESID 605 (D): CA 54.877 54.877 57.483 -2.607 RESID 605 (D): CB 40.810 40.810 40.807 0.003 RESID 605 (D): H 8.423 8.423 7.867 0.556 RESID 606 (K): N 120.570 120.570 117.753 2.817 RESID 606 (K): HA 4.270 4.270 4.175 0.095 RESID 606 (K): C 174.801 174.801 176.796 -1.995 RESID 606 (K): CA 56.528 56.528 58.313 -1.785 RESID 606 (K): CB 32.579 32.579 32.613 -0.034 RESID 606 (K): H 8.060 8.060 8.381 -0.321 RESID 607 (C): N 118.438 118.438 119.603 -1.165 RESID 607 (C): HA 4.369 4.369 4.276 0.093 RESID 607 (C): C 177.603 177.603 173.879 3.724 RESID 607 (C): CA 58.242 58.242 59.762 -1.520 RESID 607 (C): CB 27.989 27.989 28.070 -0.081 RESID 607 (C): H 8.061 8.061 7.655 0.406 RESID 608 (K): N 125.690 125.690 127.655 -1.965 RESID 608 (K): HA 4.551 4.551 4.620 -0.069 RESID 608 (K): CA 54.516 54.516 52.900 1.616 RESID 608 (K): CB 32.766 32.766 31.571 1.195 RESID 608 (K): H 8.378 8.378 8.317 0.061 RESID 609 (P): HA 4.335 4.335 4.462 -0.127 RESID 609 (P): C 174.437 174.437 175.796 -1.359 RESID 609 (P): CA 63.188 63.188 62.802 0.386 RESID 609 (P): CB 32.229 32.229 32.300 -0.071 RESID 610 (M): N 122.149 122.149 120.199 1.950 RESID 610 (M): HA 4.646 4.646 4.639 0.007 RESID 610 (M): C 174.456 174.456 175.630 -1.174 RESID 610 (M): CA 56.029 56.029 54.390 1.639 RESID 610 (M): CB 35.912 35.912 34.631 1.281 RESID 610 (M): H 8.627 8.627 8.308 0.319 RESID 611 (S): N 119.481 119.481 117.392 2.089 RESID 611 (S): HA 4.541 4.541 4.504 0.037 RESID 611 (S): C 176.345 176.345 175.487 0.858 RESID 611 (S): CA 56.944 56.944 56.476 0.468 RESID 611 (S): CB 65.731 65.731 64.433 1.298 RESID 611 (S): H 9.160 9.160 8.436 0.724 RESID 612 (Y): N 122.531 122.531 122.854 -0.323 RESID 612 (Y): HA 3.982 3.982 4.055 -0.073 RESID 612 (Y): C 174.330 174.330 177.486 -3.156 RESID 612 (Y): CA 63.048 63.048 60.438 2.610 RESID 612 (Y): CB 38.093 38.093 37.392 0.701 RESID 612 (Y): H 9.159 9.159 8.633 0.526 RESID 613 (E): N 117.236 117.236 118.987 -1.751 RESID 613 (E): HA 3.838 3.838 3.900 -0.062 RESID 613 (E): C 181.728 181.728 179.129 2.599 RESID 613 (E): CA 59.956 59.956 60.227 -0.271 RESID 613 (E): CB 28.780 28.780 28.715 0.066 RESID 613 (E): H 8.797 8.797 7.968 0.829 RESID 614 (E): N 120.018 120.018 118.843 1.175 RESID 614 (E): HA 3.970 3.970 3.946 0.024 RESID 614 (E): C 171.923 171.923 179.277 -7.354 RESID 614 (E): CA 59.598 59.598 58.982 0.616 RESID 614 (E): CB 30.452 30.452 29.110 1.342 RESID 614 (E): H 7.784 7.784 7.692 0.092 RESID 615 (K): N 121.211 121.211 118.155 3.056 RESID 615 (K): HA 3.683 3.683 3.606 0.077 RESID 615 (K): C 174.044 174.044 178.921 -4.877 RESID 615 (K): CA 60.233 60.233 58.970 1.263 RESID 615 (K): CB 33.466 33.466 31.161 2.305 RESID 615 (K): H 8.097 8.097 7.378 0.719 RESID 616 (R): N 119.207 119.207 119.646 -0.439 RESID 616 (R): HA 3.430 3.430 4.078 -0.648 RESID 616 (R): C 173.133 173.133 178.759 -5.626 RESID 616 (R): CA 59.140 59.140 59.951 -0.811 RESID 616 (R): CB 29.621 29.621 30.010 -0.389 RESID 616 (R): H 8.440 8.440 8.385 0.055 RESID 617 (Q): N 118.793 118.793 118.628 0.165 RESID 617 (Q): HA 3.727 3.727 4.165 -0.438 RESID 617 (Q): C 174.511 174.511 178.396 -3.885 RESID 617 (Q): CA 58.147 58.147 58.762 -0.615 RESID 617 (Q): CB 28.205 28.205 28.415 -0.210 RESID 617 (Q): H 8.056 8.056 7.748 0.308 RESID 618 (L): N 120.233 120.233 119.598 0.635 RESID 618 (L): HA 4.184 4.184 4.167 0.017 RESID 618 (L): C 173.723 173.723 179.212 -5.489 RESID 618 (L): CA 57.754 57.754 57.721 0.033 RESID 618 (L): CB 41.135 41.135 41.103 0.032 RESID 618 (L): H 7.656 7.656 7.302 0.354 RESID 619 (S): N 111.701 111.701 115.913 -4.212 RESID 619 (S): HA 3.685 3.685 4.170 -0.485 RESID 619 (S): C 173.637 173.637 177.127 -3.490 RESID 619 (S): CA 60.665 60.665 61.613 -0.948 RESID 619 (S): CB 63.231 63.231 62.980 0.251 RESID 619 (S): H 7.506 7.506 8.311 -0.805 RESID 620 (L): N 120.516 120.516 122.347 -1.831 RESID 620 (L): HA 4.006 4.006 4.159 -0.153 RESID 620 (L): C 181.061 181.061 177.812 3.249 RESID 620 (L): CA 58.042 58.042 57.817 0.225 RESID 620 (L): CB 41.536 41.536 42.107 -0.571 RESID 620 (L): H 7.930 7.930 7.374 0.556 RESID 621 (D): N 122.127 122.127 119.583 2.544 RESID 621 (D): HA 4.312 4.312 4.314 -0.002 RESID 621 (D): C 171.744 171.744 178.673 -6.929 RESID 621 (D): CA 57.676 57.676 57.600 0.076 RESID 621 (D): CB 40.301 40.301 40.894 -0.593 RESID 621 (D): H 8.714 8.714 8.266 0.448 RESID 622 (I): N 120.694 120.694 118.798 1.896 RESID 622 (I): HA 3.652 3.652 3.705 -0.053 RESID 622 (I): C 173.704 173.704 177.012 -3.308 RESID 622 (I): CA 65.318 65.318 64.642 0.676 RESID 622 (I): CB 37.012 37.012 37.639 -0.627 RESID 622 (I): H 8.380 8.380 8.308 0.072 RESID 623 (N): N 115.690 115.690 116.538 -0.848 RESID 623 (N): HA 4.423 4.423 4.498 -0.075 RESID 623 (N): C 175.711 175.711 176.426 -0.715 RESID 623 (N): CA 55.665 55.665 55.599 0.067 RESID 623 (N): CB 39.922 39.922 38.786 1.136 RESID 623 (N): H 7.507 7.507 7.656 -0.149 RESID 624 (K): N 116.857 116.857 118.922 -2.065 RESID 624 (K): HA 4.345 4.345 4.143 0.202 RESID 624 (K): C 174.230 174.230 177.591 -3.361 RESID 624 (K): CA 56.340 56.340 57.733 -1.393 RESID 624 (K): CB 33.664 33.664 32.894 0.770 RESID 624 (K): H 7.640 7.640 7.997 -0.357 RESID 625 (L): N 120.598 120.598 121.204 -0.606 RESID 625 (L): HA 4.356 4.356 4.250 0.106 RESID 625 (L): CA 53.334 53.334 53.557 -0.223 RESID 625 (L): CB 41.274 41.274 40.988 0.286 RESID 625 (L): H 7.364 7.364 7.570 -0.206 RESID 626 (P): HA 4.646 4.646 4.501 0.145 RESID 626 (P): C 172.983 172.983 177.868 -4.885 RESID 626 (P): CA 62.363 62.363 62.319 0.044 RESID 626 (P): CB 32.472 32.472 32.826 -0.354 RESID 627 (G): N 110.913 110.913 109.449 1.464 RESID 627 (G): C 174.242 174.242 176.390 -2.148 RESID 627 (G): CA 48.589 48.589 47.227 1.362 RESID 627 (G): H 8.964 8.964 8.703 0.261 RESID 628 (E): N 119.239 119.239 121.018 -1.779 RESID 628 (E): HA 4.384 4.384 4.004 0.380 RESID 628 (E): C 172.733 172.733 179.091 -6.358 RESID 628 (E): CA 59.310 59.310 59.234 0.076 RESID 628 (E): CB 28.840 28.840 28.890 -0.050 RESID 628 (E): H 9.493 9.493 8.876 0.617 RESID 629 (K): N 116.420 116.420 120.371 -3.951 RESID 629 (K): HA 4.665 4.665 4.169 0.496 RESID 629 (K): C 172.340 172.340 178.948 -6.608 RESID 629 (K): CA 55.558 55.558 57.903 -2.345 RESID 629 (K): CB 32.589 32.589 32.069 0.520 RESID 629 (K): H 8.017 8.017 7.521 0.496 RESID 630 (L): N 120.446 120.446 120.480 -0.034 RESID 630 (L): HA 4.116 4.116 3.946 0.170 RESID 630 (L): C 172.942 172.942 178.618 -5.676 RESID 630 (L): CA 57.244 57.244 58.092 -0.848 RESID 630 (L): CB 42.592 42.592 41.870 0.722 RESID 630 (L): H 7.960 7.960 7.948 0.012 RESID 631 (G): N 107.478 107.478 105.264 2.214 RESID 631 (G): C 174.674 174.674 175.980 -1.306 RESID 631 (G): CA 47.719 47.719 47.246 0.473 RESID 631 (G): H 8.126 8.126 8.734 -0.608 RESID 632 (R): N 120.720 120.720 120.258 0.462 RESID 632 (R): HA 4.024 4.024 4.062 -0.038 RESID 632 (R): C 173.548 173.548 178.532 -4.984 RESID 632 (R): CA 57.325 57.325 59.140 -1.815 RESID 632 (R): CB 28.836 28.836 30.248 -1.412 RESID 632 (R): H 7.701 7.701 7.635 0.066 RESID 633 (V): N 118.875 118.875 119.357 -0.482 RESID 633 (V): HA 3.249 3.249 3.671 -0.422 RESID 633 (V): C 174.956 174.956 177.854 -2.898 RESID 633 (V): CA 66.759 66.759 66.156 0.604 RESID 633 (V): CB 30.461 30.461 31.543 -1.082 RESID 633 (V): H 6.956 6.956 7.222 -0.266 RESID 634 (V): N 117.257 117.257 119.115 -1.858 RESID 634 (V): HA 2.943 2.943 3.535 -0.592 RESID 634 (V): C 174.441 174.441 176.920 -2.479 RESID 634 (V): CA 67.280 67.280 66.372 0.908 RESID 634 (V): CB 31.065 31.065 31.770 -0.705 RESID 634 (V): H 6.967 6.967 8.163 -1.196 RESID 635 (H): N 117.724 117.724 118.337 -0.613 RESID 635 (H): HA 4.263 4.263 4.433 -0.170 RESID 635 (H): C 172.614 172.614 177.886 -5.272 RESID 635 (H): CA 59.873 59.873 59.358 0.515 RESID 635 (H): CB 31.137 31.137 30.023 1.114 RESID 635 (H): H 7.643 7.643 7.515 0.128 RESID 636 (I): N 121.433 121.433 119.572 1.861 RESID 636 (I): HA 3.419 3.419 3.646 -0.227 RESID 636 (I): C 173.995 173.995 177.783 -3.788 RESID 636 (I): CA 66.007 66.007 65.102 0.905 RESID 636 (I): CB 38.107 38.107 37.612 0.495 RESID 636 (I): H 8.468 8.468 7.832 0.636 RESID 637 (I): N 117.186 117.186 120.029 -2.843 RESID 637 (I): HA 3.422 3.422 3.486 -0.064 RESID 637 (I): C 173.876 173.876 177.928 -4.052 RESID 637 (I): CA 65.449 65.449 65.619 -0.170 RESID 637 (I): CB 37.358 37.358 37.507 -0.149 RESID 637 (I): H 7.544 7.544 7.574 -0.030 RESID 638 (Q): N 115.896 115.896 116.596 -0.700 RESID 638 (Q): HA 3.894 3.894 3.928 -0.034 RESID 638 (Q): C 173.121 173.121 178.135 -5.014 RESID 638 (Q): CA 58.915 58.915 58.518 0.397 RESID 638 (Q): CB 28.260 28.260 28.173 0.087 RESID 638 (Q): H 8.656 8.656 7.842 0.814 RESID 639 (S): N 111.390 111.390 115.793 -4.403 RESID 639 (S): HA 4.151 4.151 4.204 -0.053 RESID 639 (S): C 175.580 175.580 175.853 -0.273 RESID 639 (S): CA 60.556 60.556 60.504 0.052 RESID 639 (S): CB 63.382 63.382 63.221 0.161 RESID 639 (S): H 8.008 8.008 7.334 0.674 RESID 640 (R): N 118.599 118.599 119.417 -0.818 RESID 640 (R): HA 4.371 4.371 4.484 -0.113 RESID 640 (R): C 174.712 174.712 175.676 -0.964 RESID 640 (R): CA 56.354 56.354 55.441 0.913 RESID 640 (R): CB 32.876 32.876 30.610 2.266 RESID 640 (R): H 7.502 7.502 7.681 -0.179 RESID 641 (E): N 117.907 117.907 120.311 -2.404 RESID 641 (E): HA 4.881 4.881 4.664 0.217 RESID 641 (E): CA 53.274 53.274 52.707 0.567 RESID 641 (E): CB 28.751 28.751 30.555 -1.804 RESID 641 (E): H 7.906 7.906 7.404 0.502 RESID 642 (P): HA 4.429 4.429 4.410 0.019 RESID 642 (P): C 173.467 173.467 177.425 -3.958 RESID 642 (P): CA 64.119 64.119 64.353 -0.234 RESID 642 (P): CB 31.794 31.794 32.210 -0.416 RESID 643 (S): N 113.841 113.841 112.550 1.291 RESID 643 (S): HA 4.423 4.423 4.315 0.108 RESID 643 (S): C 176.436 176.436 174.887 1.549 RESID 643 (S): CA 58.929 58.929 59.350 -0.421 RESID 643 (S): CB 63.473 63.473 63.322 0.151 RESID 643 (S): H 8.307 8.307 8.252 0.055 RESID 644 (L): N 123.432 123.432 122.707 0.725 RESID 644 (L): HA 4.366 4.366 4.154 0.212 RESID 644 (L): C 173.751 173.751 176.661 -2.910 RESID 644 (L): CA 55.360 55.360 55.984 -0.624 RESID 644 (L): CB 41.663 41.663 41.278 0.385 RESID 644 (L): H 7.990 7.990 7.385 0.605 RESID 645 (K): N 122.030 122.030 123.110 -1.080 RESID 645 (K): HA 4.208 4.208 4.403 -0.195 RESID 645 (K): C 175.107 175.107 175.746 -0.639 RESID 645 (K): CA 57.102 57.102 54.891 2.211 RESID 645 (K): CB 32.667 32.667 32.384 0.283 RESID 645 (K): H 8.087 8.087 8.149 -0.062 RESID 646 (N): N 119.897 119.897 118.854 1.043 RESID 646 (N): HA 4.863 4.863 4.685 0.178 RESID 646 (N): C 176.439 176.439 176.638 -0.199 RESID 646 (N): CA 52.888 52.888 53.430 -0.542 RESID 646 (N): CB 38.910 38.910 38.651 0.259 RESID 646 (N): H 8.410 8.410 8.070 0.340 RESID 647 (S): N 116.088 116.088 120.073 -3.985 RESID 647 (S): HA 4.426 4.426 4.276 0.150 RESID 647 (S): C 177.489 177.489 174.136 3.353 RESID 647 (S): CA 59.255 59.255 59.992 -0.737 RESID 647 (S): CB 63.884 63.884 63.602 0.282 RESID 647 (S): H 8.169 8.169 8.772 -0.603 RESID 648 (N): N 122.226 122.226 118.356 3.870 RESID 648 (N): HA 5.045 5.045 5.073 -0.028 RESID 648 (N): CA 50.791 50.791 50.309 0.481 RESID 648 (N): CB 39.395 39.395 39.901 -0.506 RESID 648 (N): H 8.508 8.508 7.847 0.661 RESID 649 (P): HA 4.437 4.437 4.532 -0.095 RESID 649 (P): C 174.842 174.842 175.898 -1.056 RESID 649 (P): CA 64.200 64.200 64.109 0.091 RESID 649 (P): CB 32.345 32.345 31.913 0.432 RESID 650 (D): N 115.531 115.531 117.532 -2.001 RESID 650 (D): HA 4.799 4.799 4.639 0.160 RESID 650 (D): C 176.762 176.762 174.942 1.820 RESID 650 (D): CA 54.082 54.082 53.917 0.165 RESID 650 (D): CB 42.074 42.074 40.294 1.780 RESID 650 (D): H 8.152 8.152 8.300 -0.148 RESID 651 (E): N 118.623 118.623 119.321 -0.698 RESID 651 (E): HA 5.426 5.426 4.495 0.931 RESID 651 (E): C 177.397 177.397 174.129 3.268 RESID 651 (E): CA 55.809 55.809 55.748 0.061 RESID 651 (E): CB 33.314 33.314 32.519 0.795 RESID 651 (E): H 7.495 7.495 7.564 -0.069 RESID 652 (I): N 123.206 123.206 122.607 0.599 RESID 652 (I): HA 4.527 4.527 4.398 0.129 RESID 652 (I): C 177.606 177.606 174.049 3.557 RESID 652 (I): CA 59.728 59.728 60.455 -0.727 RESID 652 (I): CB 40.912 40.912 41.569 -0.657 RESID 652 (I): H 9.112 9.112 8.242 0.870 RESID 653 (E): N 127.136 127.136 127.014 0.122 RESID 653 (E): HA 4.797 4.797 4.487 0.310 RESID 653 (E): C 176.279 176.279 174.849 1.430 RESID 653 (E): CA 55.445 55.445 55.137 0.308 RESID 653 (E): CB 31.427 31.427 30.089 1.338 RESID 653 (E): H 8.618 8.618 8.570 0.048 RESID 654 (I): N 125.297 125.297 127.441 -2.144 RESID 654 (I): HA 3.901 3.901 4.052 -0.151 RESID 654 (I): C 178.345 178.345 175.002 3.343 RESID 654 (I): CA 60.670 60.670 60.781 -0.111 RESID 654 (I): CB 39.356 39.356 38.340 1.016 RESID 654 (I): H 8.957 8.957 8.309 0.648 RESID 655 (D): N 125.913 125.913 127.946 -2.033 RESID 655 (D): HA 5.236 5.236 4.742 0.494 RESID 655 (D): C 173.152 173.152 176.071 -2.919 RESID 655 (D): CA 51.504 51.504 52.686 -1.182 RESID 655 (D): CB 41.593 41.593 41.360 0.233 RESID 655 (D): H 8.506 8.506 8.230 0.276 RESID 656 (F): N 122.277 122.277 123.224 -0.947 RESID 656 (F): HA 3.975 3.975 4.240 -0.265 RESID 656 (F): C 174.703 174.703 177.262 -2.559 RESID 656 (F): CA 61.588 61.588 59.288 2.300 RESID 656 (F): CB 38.778 38.778 38.927 -0.149 RESID 656 (F): H 9.289 9.289 8.686 0.603 RESID 657 (E): N 114.858 114.858 118.793 -3.935 RESID 657 (E): HA 4.341 4.341 4.269 0.072 RESID 657 (E): C 173.470 173.470 177.663 -4.193 RESID 657 (E): CA 58.309 58.309 58.647 -0.338 RESID 657 (E): CB 30.093 30.093 29.445 0.648 RESID 657 (E): H 8.673 8.673 8.446 0.227 RESID 658 (T): N 106.278 106.278 112.229 -5.951 RESID 658 (T): HA 4.519 4.519 4.430 0.089 RESID 658 (T): C 176.322 176.322 175.139 1.183 RESID 658 (T): CA 61.351 61.351 62.228 -0.877 RESID 658 (T): CB 69.766 69.766 70.040 -0.274 RESID 658 (T): H 7.525 7.525 7.637 -0.112 RESID 659 (L): N 121.640 121.640 123.471 -1.831 RESID 659 (L): HA 4.380 4.380 4.156 0.224 RESID 659 (L): C 174.995 174.995 176.582 -1.587 RESID 659 (L): CA 54.489 54.489 56.447 -1.958 RESID 659 (L): CB 43.383 43.383 42.781 0.602 RESID 659 (L): H 6.672 6.672 7.919 -1.247 RESID 660 (K): N 123.396 123.396 121.174 2.222 RESID 660 (K): HA 4.457 4.457 4.548 -0.091 RESID 660 (K): CA 55.679 55.679 54.586 1.093 RESID 660 (K): CB 31.727 31.727 32.971 -1.244 RESID 660 (K): H 10.024 10.024 8.503 1.521 RESID 661 (P): HA 4.183 4.183 4.405 -0.222 RESID 661 (P): C 172.798 172.798 178.568 -5.770 RESID 661 (P): CA 66.160 66.160 65.489 0.671 RESID 661 (P): CB 32.020 32.020 31.976 0.044 RESID 662 (S): N 110.281 110.281 114.222 -3.941 RESID 662 (S): HA 4.310 4.310 4.194 0.116 RESID 662 (S): C 173.679 173.679 176.201 -2.522 RESID 662 (S): CA 60.823 60.823 61.862 -1.040 RESID 662 (S): CB 61.735 61.735 62.986 -1.251 RESID 662 (S): H 8.581 8.581 8.160 0.421 RESID 663 (T): N 122.407 122.407 119.982 2.425 RESID 663 (T): HA 3.790 3.790 4.006 -0.216 RESID 663 (T): C 175.149 175.149 176.572 -1.423 RESID 663 (T): CA 65.916 65.916 65.970 -0.054 RESID 663 (T): CB 67.230 67.230 68.224 -0.994 RESID 663 (T): H 7.373 7.373 8.070 -0.697 RESID 664 (L): N 120.971 120.971 121.388 -0.417 RESID 664 (L): HA 3.801 3.801 4.005 -0.204 RESID 664 (L): C 172.376 172.376 178.466 -6.090 RESID 664 (L): CA 58.590 58.590 58.951 -0.361 RESID 664 (L): CB 40.907 40.907 41.834 -0.927 RESID 664 (L): H 8.043 8.043 7.695 0.348 RESID 665 (R): N 115.708 115.708 118.885 -3.177 RESID 665 (R): HA 4.208 4.208 3.987 0.221 RESID 665 (R): C 172.535 172.535 178.482 -5.947 RESID 665 (R): CA 57.483 57.483 59.014 -1.531 RESID 665 (R): CB 28.990 28.990 30.089 -1.099 RESID 665 (R): H 8.357 8.357 7.581 0.776 RESID 666 (E): N 122.889 122.889 120.452 2.437 RESID 666 (E): HA 4.205 4.205 4.054 0.151 RESID 666 (E): C 181.636 181.636 179.239 2.397 RESID 666 (E): CA 59.678 59.678 59.828 -0.150 RESID 666 (E): CB 28.825 28.825 29.398 -0.573 RESID 666 (E): H 7.921 7.921 7.896 0.025 RESID 667 (L): N 119.805 119.805 118.672 1.133 RESID 667 (L): HA 4.126 4.126 3.992 0.134 RESID 667 (L): C 173.545 173.545 178.704 -5.159 RESID 667 (L): CA 58.106 58.106 57.851 0.255 RESID 667 (L): CB 43.071 43.071 41.547 1.524 RESID 667 (L): H 8.534 8.534 7.683 0.851 RESID 668 (E): N 120.485 120.485 119.368 1.117 RESID 668 (E): HA 3.807 3.807 3.916 -0.109 RESID 668 (E): C 172.719 172.719 179.191 -6.472 RESID 668 (E): CA 59.944 59.944 59.576 0.368 RESID 668 (E): CB 30.176 30.176 29.487 0.689 RESID 668 (E): H 8.697 8.697 7.789 0.908 RESID 669 (R): N 120.405 120.405 118.418 1.987 RESID 669 (R): HA 4.020 4.020 4.178 -0.158 RESID 669 (R): C 172.129 172.129 179.086 -6.957 RESID 669 (R): CA 59.942 59.942 59.085 0.857 RESID 669 (R): CB 30.338 30.338 30.325 0.013 RESID 669 (R): H 8.214 8.214 8.021 0.193 RESID 670 (Y): N 120.203 120.203 119.744 0.459 RESID 670 (Y): HA 4.350 4.350 4.362 -0.012 RESID 670 (Y): C 172.860 172.860 177.992 -5.132 RESID 670 (Y): CA 61.338 61.338 61.113 0.225 RESID 670 (Y): CB 38.272 38.272 38.554 -0.282 RESID 670 (Y): H 8.041 8.041 7.952 0.089 RESID 671 (V): N 121.488 121.488 119.311 2.177 RESID 671 (V): HA 3.144 3.144 3.710 -0.566 RESID 671 (V): C 173.325 173.325 177.842 -4.517 RESID 671 (V): CA 67.488 67.488 66.197 1.291 RESID 671 (V): CB 31.439 31.439 31.119 0.320 RESID 671 (V): H 9.235 9.235 8.719 0.516 RESID 672 (T): N 115.337 115.337 115.497 -0.160 RESID 672 (T): HA 3.784 3.784 4.117 -0.333 RESID 672 (T): C 174.742 174.742 175.912 -1.170 RESID 672 (T): CA 66.890 66.890 67.308 -0.418 RESID 672 (T): CB 68.445 68.445 68.519 -0.075 RESID 672 (T): H 8.461 8.461 7.606 0.855 RESID 673 (S): N 116.636 116.636 116.950 -0.314 RESID 673 (S): HA 4.245 4.245 4.207 0.038 RESID 673 (S): C 175.306 175.306 175.825 -0.519 RESID 673 (S): CA 61.461 61.461 60.893 0.568 RESID 673 (S): CB 62.786 62.786 63.150 -0.364 RESID 673 (S): H 7.573 7.573 7.538 0.035 RESID 674 (C): N 118.474 118.474 118.219 0.255 RESID 674 (C): HA 4.181 4.181 4.297 -0.116 RESID 674 (C): C 175.008 175.008 176.520 -1.512 RESID 674 (C): CA 62.201 62.201 63.116 -0.915 RESID 674 (C): CB 27.964 27.964 28.316 -0.352 RESID 674 (C): H 7.516 7.516 8.268 -0.752 RESID 675 (L): N 118.335 118.335 119.487 -1.152 RESID 675 (L): HA 4.318 4.318 4.221 0.097 RESID 675 (L): C 174.067 174.067 176.877 -2.810 RESID 675 (L): CA 55.465 55.465 55.690 -0.225 RESID 675 (L): CB 42.618 42.618 42.062 0.556 RESID 675 (L): H 7.687 7.687 7.779 -0.092 RESID 676 (R): N 119.371 119.371 117.627 1.744 RESID 676 (R): HA 4.282 4.282 3.986 0.296 RESID 676 (R): C 175.345 175.345 175.505 -0.160 RESID 676 (R): CA 56.452 56.452 57.233 -0.780 RESID 676 (R): CB 30.221 30.221 29.998 0.223 RESID 676 (R): H 7.814 7.814 7.805 0.009 RESID 677 (K): N 121.697 121.697 118.588 3.109 RESID 677 (K): HA 4.278 4.278 3.986 0.292 RESID 677 (K): C 174.921 174.921 175.397 -0.476 RESID 677 (K): CA 56.387 56.387 57.226 -0.839 RESID 677 (K): CB 32.960 32.960 32.546 0.414 RESID 677 (K): H 8.054 8.054 8.424 -0.370 N HA C CA CB H RESID 602 (E): -0.645 0.021 -1.313 0.081 0.689 -0.292 RESID 603 (E): 3.023 -0.126 -2.935 -0.387 0.282 0.147 RESID 604 (E): 1.556 -0.024 -4.063 -0.696 0.611 -0.180 RESID 605 (D): -0.976 0.276 -3.050 -2.607 0.003 0.556 RESID 606 (K): 2.817 0.095 -1.995 -1.785 -0.034 -0.321 RESID 607 (C): -1.165 0.093 3.724 -1.520 -0.081 0.406 RESID 608 (K): -1.965 -0.069 ----- 1.616 1.195 0.061 RESID 609 (P): ----- -0.127 -1.359 0.386 -0.071 ----- RESID 610 (M): 1.950 0.007 -1.174 1.639 1.281 0.319 RESID 611 (S): 2.089 0.037 0.858 0.468 1.298 0.724 RESID 612 (Y): -0.323 -0.073 -3.156 2.610 0.701 0.526 RESID 613 (E): -1.751 -0.062 2.599 -0.271 0.066 0.829 RESID 614 (E): 1.175 0.024 -7.354 0.616 1.342 0.092 RESID 615 (K): 3.056 0.077 -4.877 1.263 2.305 0.719 RESID 616 (R): -0.439 -0.648 -5.626 -0.811 -0.389 0.055 RESID 617 (Q): 0.165 -0.438 -3.885 -0.615 -0.210 0.308 RESID 618 (L): 0.635 0.017 -5.489 0.033 0.032 0.354 RESID 619 (S): -4.212 -0.485 -3.490 -0.948 0.251 -0.805 RESID 620 (L): -1.831 -0.153 3.249 0.225 -0.571 0.556 RESID 621 (D): 2.544 -0.002 -6.929 0.076 -0.593 0.448 RESID 622 (I): 1.896 -0.053 -3.308 0.676 -0.627 0.072 RESID 623 (N): -0.848 -0.075 -0.715 0.067 1.136 -0.149 RESID 624 (K): -2.065 0.202 -3.361 -1.393 0.770 -0.357 RESID 625 (L): -0.606 0.106 ----- -0.223 0.286 -0.206 RESID 626 (P): ----- 0.145 -4.885 0.044 -0.354 ----- RESID 627 (G): 1.464 ----- -2.148 1.362 ----- 0.261 RESID 628 (E): -1.779 0.380 -6.358 0.076 -0.050 0.617 RESID 629 (K): -3.951 0.496 -6.608 -2.345 0.520 0.496 RESID 630 (L): -0.034 0.170 -5.676 -0.848 0.722 0.012 RESID 631 (G): 2.214 ----- -1.306 0.473 ----- -0.608 RESID 632 (R): 0.462 -0.038 -4.984 -1.815 -1.412 0.066 RESID 633 (V): -0.482 -0.422 -2.898 0.604 -1.082 -0.266 RESID 634 (V): -1.858 -0.592 -2.479 0.908 -0.705 -1.196 RESID 635 (H): -0.613 -0.170 -5.272 0.515 1.114 0.128 RESID 636 (I): 1.861 -0.227 -3.788 0.905 0.495 0.636 RESID 637 (I): -2.843 -0.064 -4.052 -0.170 -0.149 -0.030 RESID 638 (Q): -0.700 -0.034 -5.014 0.397 0.087 0.814 RESID 639 (S): -4.403 -0.053 -0.273 0.052 0.161 0.674 RESID 640 (R): -0.818 -0.113 -0.964 0.913 2.266 -0.179 RESID 641 (E): -2.404 0.217 ----- 0.567 -1.804 0.502 RESID 642 (P): ----- 0.019 -3.958 -0.234 -0.416 ----- RESID 643 (S): 1.291 0.108 1.549 -0.421 0.151 0.055 RESID 644 (L): 0.725 0.212 -2.910 -0.624 0.385 0.605 RESID 645 (K): -1.080 -0.195 -0.639 2.211 0.283 -0.062 RESID 646 (N): 1.043 0.178 -0.199 -0.542 0.259 0.340 RESID 647 (S): -3.985 0.150 3.353 -0.737 0.282 -0.603 RESID 648 (N): 3.870 -0.028 ----- 0.481 -0.506 0.661 RESID 649 (P): ----- -0.095 -1.056 0.091 0.432 ----- RESID 650 (D): -2.001 0.160 1.820 0.165 1.780 -0.148 RESID 651 (E): -0.698 0.931 3.268 0.061 0.795 -0.069 RESID 652 (I): 0.599 0.129 3.557 -0.727 -0.657 0.870 RESID 653 (E): 0.122 0.310 1.430 0.308 1.338 0.048 RESID 654 (I): -2.144 -0.151 3.343 -0.111 1.016 0.648 RESID 655 (D): -2.033 0.494 -2.919 -1.182 0.233 0.276 RESID 656 (F): -0.947 -0.265 -2.559 2.300 -0.149 0.603 RESID 657 (E): -3.935 0.072 -4.193 -0.338 0.648 0.227 RESID 658 (T): -5.951 0.089 1.183 -0.877 -0.274 -0.112 RESID 659 (L): -1.831 0.224 -1.587 -1.958 0.602 -1.247 RESID 660 (K): 2.222 -0.091 ----- 1.093 -1.244 1.521 RESID 661 (P): ----- -0.222 -5.770 0.671 0.044 ----- RESID 662 (S): -3.941 0.116 -2.522 -1.040 -1.251 0.421 RESID 663 (T): 2.425 -0.216 -1.423 -0.054 -0.994 -0.697 RESID 664 (L): -0.417 -0.204 -6.090 -0.361 -0.927 0.348 RESID 665 (R): -3.177 0.221 -5.947 -1.531 -1.099 0.776 RESID 666 (E): 2.437 0.151 2.397 -0.150 -0.573 0.025 RESID 667 (L): 1.133 0.134 -5.159 0.255 1.524 0.851 RESID 668 (E): 1.117 -0.109 -6.472 0.368 0.689 0.908 RESID 669 (R): 1.987 -0.158 -6.957 0.857 0.013 0.193 RESID 670 (Y): 0.459 -0.012 -5.132 0.225 -0.282 0.089 RESID 671 (V): 2.177 -0.566 -4.517 1.291 0.320 0.516 RESID 672 (T): -0.160 -0.333 -1.170 -0.418 -0.075 0.855 RESID 673 (S): -0.314 0.038 -0.519 0.568 -0.364 0.035 RESID 674 (C): 0.255 -0.116 -1.512 -0.915 -0.352 -0.752 RESID 675 (L): -1.152 0.097 -2.810 -0.225 0.556 -0.092 RESID 676 (R): 1.744 0.296 -0.160 -0.780 0.223 0.009 RESID 677 (K): 3.109 0.292 -0.476 -0.839 0.414 -0.370 DATA CS_STAT_INFO N RMS: 2.127 ppm Count: 72 Average Difference: 0.243 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 77 Average Difference: -0.017 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 3.751 ppm Count: 72 Average Difference: 2.253 +/- 3.020 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 77 Average Difference: 0.040 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 75 Average Difference: -0.169 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 72 Average Difference: -0.169 +/- 0.509 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.321 -0.763 RESID 601 (S): HA 4.451 4.451 4.638 -0.187 RESID 601 (S): C 176.730 176.730 174.659 2.071 RESID 601 (S): CA 58.451 58.451 58.056 0.396 RESID 601 (S): CB 63.953 63.953 64.270 -0.317 RESID 601 (S): H 8.359 8.359 8.187 0.172 RESID 602 (E): N 122.906 122.906 125.296 -2.390 RESID 602 (E): HA 4.326 4.326 4.434 -0.108 RESID 602 (E): C 174.634 174.634 175.971 -1.337 RESID 602 (E): CA 56.850 56.850 56.472 0.378 RESID 602 (E): CB 30.233 30.233 30.190 0.043 RESID 602 (E): H 8.508 8.508 8.940 -0.432 RESID 603 (E): N 121.247 121.247 118.991 2.256 RESID 603 (E): HA 4.239 4.239 4.481 -0.242 RESID 603 (E): C 174.165 174.165 174.850 -0.685 RESID 603 (E): CA 56.889 56.889 57.016 -0.127 RESID 603 (E): CB 30.194 30.194 29.907 0.287 RESID 603 (E): H 8.380 8.380 8.094 0.286 RESID 604 (E): N 121.990 121.990 118.553 3.437 RESID 604 (E): HA 4.179 4.179 4.408 -0.229 RESID 604 (E): C 174.400 174.400 176.288 -1.888 RESID 604 (E): CA 57.653 57.653 57.422 0.231 RESID 604 (E): CB 30.122 30.122 30.547 -0.425 RESID 604 (E): H 8.428 8.428 8.325 0.103 RESID 605 (D): N 120.083 120.083 119.252 0.831 RESID 605 (D): HA 4.544 4.544 4.456 0.088 RESID 605 (D): C 174.523 174.523 177.373 -2.850 RESID 605 (D): CA 54.877 54.877 55.801 -0.924 RESID 605 (D): CB 40.810 40.810 40.912 -0.102 RESID 605 (D): H 8.423 8.423 8.492 -0.069 RESID 606 (K): N 120.570 120.570 118.408 2.162 RESID 606 (K): HA 4.270 4.270 4.178 0.092 RESID 606 (K): C 174.801 174.801 176.058 -1.257 RESID 606 (K): CA 56.528 56.528 57.813 -1.285 RESID 606 (K): CB 32.579 32.579 32.443 0.136 RESID 606 (K): H 8.060 8.060 8.408 -0.348 RESID 607 (C): N 118.438 118.438 118.919 -0.481 RESID 607 (C): HA 4.369 4.369 4.353 0.016 RESID 607 (C): C 177.603 177.603 174.284 3.319 RESID 607 (C): CA 58.242 58.242 58.244 -0.002 RESID 607 (C): CB 27.989 27.989 26.132 1.857 RESID 607 (C): H 8.061 8.061 7.970 0.091 RESID 608 (K): N 125.690 125.690 128.391 -2.701 RESID 608 (K): HA 4.551 4.551 4.656 -0.105 RESID 608 (K): CA 54.516 54.516 52.986 1.530 RESID 608 (K): CB 32.766 32.766 32.154 0.612 RESID 608 (K): H 8.378 8.378 8.243 0.135 RESID 609 (P): HA 4.335 4.335 4.537 -0.202 RESID 609 (P): C 174.437 174.437 176.401 -1.964 RESID 609 (P): CA 63.188 63.188 62.974 0.214 RESID 609 (P): CB 32.229 32.229 32.344 -0.115 RESID 610 (M): N 122.149 122.149 119.109 3.040 RESID 610 (M): HA 4.646 4.646 4.629 0.017 RESID 610 (M): C 174.456 174.456 176.026 -1.570 RESID 610 (M): CA 56.029 56.029 55.120 0.909 RESID 610 (M): CB 35.912 35.912 35.738 0.174 RESID 610 (M): H 8.627 8.627 8.106 0.521 RESID 611 (S): N 119.481 119.481 118.654 0.827 RESID 611 (S): HA 4.541 4.541 4.704 -0.163 RESID 611 (S): C 176.345 176.345 175.870 0.475 RESID 611 (S): CA 56.944 56.944 56.885 0.059 RESID 611 (S): CB 65.731 65.731 64.957 0.774 RESID 611 (S): H 9.160 9.160 8.813 0.347 RESID 612 (Y): N 122.531 122.531 120.355 2.176 RESID 612 (Y): HA 3.982 3.982 4.438 -0.456 RESID 612 (Y): C 174.330 174.330 177.633 -3.303 RESID 612 (Y): CA 63.048 63.048 60.056 2.992 RESID 612 (Y): CB 38.093 38.093 37.412 0.681 RESID 612 (Y): H 9.159 9.159 8.669 0.490 RESID 613 (E): N 117.236 117.236 120.381 -3.145 RESID 613 (E): HA 3.838 3.838 3.928 -0.090 RESID 613 (E): C 181.728 181.728 179.110 2.618 RESID 613 (E): CA 59.956 59.956 60.559 -0.603 RESID 613 (E): CB 28.780 28.780 28.950 -0.170 RESID 613 (E): H 8.797 8.797 8.238 0.559 RESID 614 (E): N 120.018 120.018 117.921 2.097 RESID 614 (E): HA 3.970 3.970 4.071 -0.101 RESID 614 (E): C 171.923 171.923 179.017 -7.094 RESID 614 (E): CA 59.598 59.598 59.114 0.484 RESID 614 (E): CB 30.452 30.452 29.207 1.245 RESID 614 (E): H 7.784 7.784 8.074 -0.290 RESID 615 (K): N 121.211 121.211 121.035 0.176 RESID 615 (K): HA 3.683 3.683 3.933 -0.250 RESID 615 (K): C 174.044 174.044 178.576 -4.532 RESID 615 (K): CA 60.233 60.233 58.548 1.685 RESID 615 (K): CB 33.466 33.466 31.834 1.632 RESID 615 (K): H 8.097 8.097 7.374 0.723 RESID 616 (R): N 119.207 119.207 118.819 0.388 RESID 616 (R): HA 3.430 3.430 4.054 -0.624 RESID 616 (R): C 173.133 173.133 179.240 -6.107 RESID 616 (R): CA 59.140 59.140 58.420 0.720 RESID 616 (R): CB 29.621 29.621 29.270 0.350 RESID 616 (R): H 8.440 8.440 8.581 -0.141 RESID 617 (Q): N 118.793 118.793 119.266 -0.473 RESID 617 (Q): HA 3.727 3.727 4.123 -0.396 RESID 617 (Q): C 174.511 174.511 178.118 -3.607 RESID 617 (Q): CA 58.147 58.147 58.119 0.028 RESID 617 (Q): CB 28.205 28.205 28.383 -0.178 RESID 617 (Q): H 8.056 8.056 7.444 0.612 RESID 618 (L): N 120.233 120.233 119.172 1.061 RESID 618 (L): HA 4.184 4.184 4.021 0.163 RESID 618 (L): C 173.723 173.723 178.717 -4.994 RESID 618 (L): CA 57.754 57.754 58.324 -0.570 RESID 618 (L): CB 41.135 41.135 41.202 -0.067 RESID 618 (L): H 7.656 7.656 8.037 -0.381 RESID 619 (S): N 111.701 111.701 116.644 -4.943 RESID 619 (S): HA 3.685 3.685 4.057 -0.372 RESID 619 (S): C 173.637 173.637 176.667 -3.030 RESID 619 (S): CA 60.665 60.665 61.511 -0.846 RESID 619 (S): CB 63.231 63.231 62.857 0.374 RESID 619 (S): H 7.506 7.506 8.596 -1.090 RESID 620 (L): N 120.516 120.516 122.822 -2.306 RESID 620 (L): HA 4.006 4.006 4.059 -0.053 RESID 620 (L): C 181.061 181.061 178.009 3.052 RESID 620 (L): CA 58.042 58.042 57.574 0.468 RESID 620 (L): CB 41.536 41.536 41.810 -0.274 RESID 620 (L): H 7.930 7.930 7.246 0.684 RESID 621 (D): N 122.127 122.127 120.042 2.085 RESID 621 (D): HA 4.312 4.312 4.269 0.043 RESID 621 (D): C 171.744 171.744 178.912 -7.168 RESID 621 (D): CA 57.676 57.676 57.632 0.044 RESID 621 (D): CB 40.301 40.301 40.704 -0.403 RESID 621 (D): H 8.714 8.714 8.115 0.599 RESID 622 (I): N 120.694 120.694 117.654 3.040 RESID 622 (I): HA 3.652 3.652 3.733 -0.081 RESID 622 (I): C 173.704 173.704 177.181 -3.477 RESID 622 (I): CA 65.318 65.318 65.278 0.040 RESID 622 (I): CB 37.012 37.012 37.964 -0.952 RESID 622 (I): H 8.380 8.380 7.873 0.507 RESID 623 (N): N 115.690 115.690 115.395 0.295 RESID 623 (N): HA 4.423 4.423 4.523 -0.100 RESID 623 (N): C 175.711 175.711 176.516 -0.805 RESID 623 (N): CA 55.665 55.665 55.173 0.492 RESID 623 (N): CB 39.922 39.922 38.308 1.614 RESID 623 (N): H 7.507 7.507 7.541 -0.034 RESID 624 (K): N 116.857 116.857 118.345 -1.488 RESID 624 (K): HA 4.345 4.345 4.152 0.193 RESID 624 (K): C 174.230 174.230 177.567 -3.337 RESID 624 (K): CA 56.340 56.340 57.266 -0.926 RESID 624 (K): CB 33.664 33.664 33.060 0.604 RESID 624 (K): H 7.640 7.640 7.905 -0.265 RESID 625 (L): N 120.598 120.598 121.793 -1.195 RESID 625 (L): HA 4.356 4.356 4.199 0.157 RESID 625 (L): CA 53.334 53.334 54.511 -1.177 RESID 625 (L): CB 41.274 41.274 41.011 0.263 RESID 625 (L): H 7.364 7.364 7.745 -0.381 RESID 626 (P): HA 4.646 4.646 4.497 0.149 RESID 626 (P): C 172.983 172.983 177.848 -4.865 RESID 626 (P): CA 62.363 62.363 62.328 0.035 RESID 626 (P): CB 32.472 32.472 32.803 -0.331 RESID 627 (G): N 110.913 110.913 109.397 1.516 RESID 627 (G): C 174.242 174.242 176.398 -2.156 RESID 627 (G): CA 48.589 48.589 47.275 1.314 RESID 627 (G): H 8.964 8.964 8.628 0.336 RESID 628 (E): N 119.239 119.239 120.630 -1.391 RESID 628 (E): HA 4.384 4.384 4.064 0.320 RESID 628 (E): C 172.733 172.733 179.200 -6.467 RESID 628 (E): CA 59.310 59.310 59.901 -0.591 RESID 628 (E): CB 28.840 28.840 29.329 -0.489 RESID 628 (E): H 9.493 9.493 8.705 0.788 RESID 629 (K): N 116.420 116.420 118.590 -2.170 RESID 629 (K): HA 4.665 4.665 4.108 0.557 RESID 629 (K): C 172.340 172.340 179.178 -6.838 RESID 629 (K): CA 55.558 55.558 58.447 -2.889 RESID 629 (K): CB 32.589 32.589 31.879 0.710 RESID 629 (K): H 8.017 8.017 7.351 0.666 RESID 630 (L): N 120.446 120.446 121.154 -0.708 RESID 630 (L): HA 4.116 4.116 4.030 0.086 RESID 630 (L): C 172.942 172.942 178.446 -5.504 RESID 630 (L): CA 57.244 57.244 57.935 -0.691 RESID 630 (L): CB 42.592 42.592 41.848 0.744 RESID 630 (L): H 7.960 7.960 8.186 -0.226 RESID 631 (G): N 107.478 107.478 105.938 1.540 RESID 631 (G): C 174.674 174.674 176.246 -1.572 RESID 631 (G): CA 47.719 47.719 47.183 0.536 RESID 631 (G): H 8.126 8.126 8.330 -0.204 RESID 632 (R): N 120.720 120.720 121.284 -0.564 RESID 632 (R): HA 4.024 4.024 4.136 -0.112 RESID 632 (R): C 173.548 173.548 178.523 -4.975 RESID 632 (R): CA 57.325 57.325 59.211 -1.886 RESID 632 (R): CB 28.836 28.836 30.316 -1.480 RESID 632 (R): H 7.701 7.701 7.449 0.252 RESID 633 (V): N 118.875 118.875 120.350 -1.475 RESID 633 (V): HA 3.249 3.249 3.533 -0.284 RESID 633 (V): C 174.956 174.956 177.593 -2.637 RESID 633 (V): CA 66.759 66.759 66.522 0.238 RESID 633 (V): CB 30.461 30.461 31.578 -1.117 RESID 633 (V): H 6.956 6.956 7.561 -0.605 RESID 634 (V): N 117.257 117.257 118.864 -1.607 RESID 634 (V): HA 2.943 2.943 3.497 -0.554 RESID 634 (V): C 174.441 174.441 177.411 -2.970 RESID 634 (V): CA 67.280 67.280 66.201 1.079 RESID 634 (V): CB 31.065 31.065 31.434 -0.369 RESID 634 (V): H 6.967 6.967 7.958 -0.991 RESID 635 (H): N 117.724 117.724 118.748 -1.024 RESID 635 (H): HA 4.263 4.263 4.261 0.002 RESID 635 (H): C 172.614 172.614 178.159 -5.545 RESID 635 (H): CA 59.873 59.873 59.802 0.071 RESID 635 (H): CB 31.137 31.137 29.462 1.675 RESID 635 (H): H 7.643 7.643 7.478 0.165 RESID 636 (I): N 121.433 121.433 119.230 2.203 RESID 636 (I): HA 3.419 3.419 3.688 -0.269 RESID 636 (I): C 173.995 173.995 178.039 -4.044 RESID 636 (I): CA 66.007 66.007 65.103 0.904 RESID 636 (I): CB 38.107 38.107 37.720 0.387 RESID 636 (I): H 8.468 8.468 7.643 0.825 RESID 637 (I): N 117.186 117.186 119.359 -2.173 RESID 637 (I): HA 3.422 3.422 3.625 -0.203 RESID 637 (I): C 173.876 173.876 178.383 -4.507 RESID 637 (I): CA 65.449 65.449 65.115 0.334 RESID 637 (I): CB 37.358 37.358 36.896 0.462 RESID 637 (I): H 7.544 7.544 7.651 -0.107 RESID 638 (Q): N 115.896 115.896 118.214 -2.318 RESID 638 (Q): HA 3.894 3.894 4.030 -0.136 RESID 638 (Q): C 173.121 173.121 177.164 -4.043 RESID 638 (Q): CA 58.915 58.915 58.856 0.059 RESID 638 (Q): CB 28.260 28.260 28.788 -0.528 RESID 638 (Q): H 8.656 8.656 8.214 0.442 RESID 639 (S): N 111.390 111.390 111.370 0.020 RESID 639 (S): HA 4.151 4.151 4.489 -0.338 RESID 639 (S): C 175.580 175.580 175.705 -0.125 RESID 639 (S): CA 60.556 60.556 59.779 0.777 RESID 639 (S): CB 63.382 63.382 63.622 -0.240 RESID 639 (S): H 8.008 8.008 7.637 0.371 RESID 640 (R): N 118.599 118.599 119.471 -0.872 RESID 640 (R): HA 4.371 4.371 4.326 0.045 RESID 640 (R): C 174.712 174.712 176.907 -2.195 RESID 640 (R): CA 56.354 56.354 56.547 -0.193 RESID 640 (R): CB 32.876 32.876 30.862 2.014 RESID 640 (R): H 7.502 7.502 7.886 -0.384 RESID 641 (E): N 117.907 117.907 119.470 -1.563 RESID 641 (E): HA 4.881 4.881 4.546 0.335 RESID 641 (E): CA 53.274 53.274 53.438 -0.164 RESID 641 (E): CB 28.751 28.751 29.783 -1.032 RESID 641 (E): H 7.906 7.906 7.942 -0.036 RESID 642 (P): HA 4.429 4.429 4.402 0.026 RESID 642 (P): C 173.467 173.467 177.518 -4.051 RESID 642 (P): CA 64.119 64.119 64.195 -0.076 RESID 642 (P): CB 31.794 31.794 32.068 -0.274 RESID 643 (S): N 113.841 113.841 113.607 0.234 RESID 643 (S): HA 4.423 4.423 4.311 0.112 RESID 643 (S): C 176.436 176.436 175.277 1.159 RESID 643 (S): CA 58.929 58.929 59.349 -0.420 RESID 643 (S): CB 63.473 63.473 63.206 0.267 RESID 643 (S): H 8.307 8.307 8.257 0.050 RESID 644 (L): N 123.432 123.432 121.446 1.986 RESID 644 (L): HA 4.366 4.366 4.175 0.191 RESID 644 (L): C 173.751 173.751 175.492 -1.741 RESID 644 (L): CA 55.360 55.360 55.975 -0.615 RESID 644 (L): CB 41.663 41.663 42.279 -0.616 RESID 644 (L): H 7.990 7.990 7.131 0.859 RESID 645 (K): N 122.030 122.030 124.368 -2.338 RESID 645 (K): HA 4.208 4.208 4.453 -0.245 RESID 645 (K): C 175.107 175.107 175.766 -0.659 RESID 645 (K): CA 57.102 57.102 55.236 1.866 RESID 645 (K): CB 32.667 32.667 32.373 0.294 RESID 645 (K): H 8.087 8.087 8.609 -0.522 RESID 646 (N): N 119.897 119.897 119.277 0.620 RESID 646 (N): HA 4.863 4.863 4.684 0.178 RESID 646 (N): C 176.439 176.439 176.096 0.343 RESID 646 (N): CA 52.888 52.888 53.435 -0.547 RESID 646 (N): CB 38.910 38.910 39.060 -0.150 RESID 646 (N): H 8.410 8.410 8.418 -0.008 RESID 647 (S): N 116.088 116.088 118.911 -2.823 RESID 647 (S): HA 4.426 4.426 4.312 0.114 RESID 647 (S): C 177.489 177.489 174.115 3.374 RESID 647 (S): CA 59.255 59.255 60.056 -0.801 RESID 647 (S): CB 63.884 63.884 63.249 0.635 RESID 647 (S): H 8.169 8.169 8.653 -0.484 RESID 648 (N): N 122.226 122.226 118.391 3.835 RESID 648 (N): HA 5.045 5.045 5.114 -0.069 RESID 648 (N): CA 50.791 50.791 50.445 0.346 RESID 648 (N): CB 39.395 39.395 40.132 -0.737 RESID 648 (N): H 8.508 8.508 7.771 0.737 RESID 649 (P): HA 4.437 4.437 4.517 -0.080 RESID 649 (P): C 174.842 174.842 175.855 -1.013 RESID 649 (P): CA 64.200 64.200 64.145 0.054 RESID 649 (P): CB 32.345 32.345 31.871 0.474 RESID 650 (D): N 115.531 115.531 117.155 -1.624 RESID 650 (D): HA 4.799 4.799 4.577 0.222 RESID 650 (D): C 176.762 176.762 174.969 1.793 RESID 650 (D): CA 54.082 54.082 53.953 0.129 RESID 650 (D): CB 42.074 42.074 40.360 1.714 RESID 650 (D): H 8.152 8.152 8.293 -0.141 RESID 651 (E): N 118.623 118.623 119.309 -0.686 RESID 651 (E): HA 5.426 5.426 4.474 0.952 RESID 651 (E): C 177.397 177.397 174.106 3.291 RESID 651 (E): CA 55.809 55.809 55.690 0.119 RESID 651 (E): CB 33.314 33.314 32.622 0.692 RESID 651 (E): H 7.495 7.495 7.559 -0.064 RESID 652 (I): N 123.206 123.206 122.660 0.546 RESID 652 (I): HA 4.527 4.527 4.396 0.131 RESID 652 (I): C 177.606 177.606 174.127 3.479 RESID 652 (I): CA 59.728 59.728 60.553 -0.825 RESID 652 (I): CB 40.912 40.912 41.174 -0.262 RESID 652 (I): H 9.112 9.112 8.270 0.842 RESID 653 (E): N 127.136 127.136 128.232 -1.096 RESID 653 (E): HA 4.797 4.797 4.520 0.277 RESID 653 (E): C 176.279 176.279 175.339 0.940 RESID 653 (E): CA 55.445 55.445 54.968 0.477 RESID 653 (E): CB 31.427 31.427 30.392 1.035 RESID 653 (E): H 8.618 8.618 8.600 0.018 RESID 654 (I): N 125.297 125.297 127.591 -2.294 RESID 654 (I): HA 3.901 3.901 4.104 -0.203 RESID 654 (I): C 178.345 178.345 175.317 3.028 RESID 654 (I): CA 60.670 60.670 61.175 -0.506 RESID 654 (I): CB 39.356 39.356 38.208 1.148 RESID 654 (I): H 8.957 8.957 8.602 0.355 RESID 655 (D): N 125.913 125.913 129.214 -3.301 RESID 655 (D): HA 5.236 5.236 4.929 0.307 RESID 655 (D): C 173.152 173.152 176.226 -3.074 RESID 655 (D): CA 51.504 51.504 53.213 -1.709 RESID 655 (D): CB 41.593 41.593 41.130 0.463 RESID 655 (D): H 8.506 8.506 8.680 -0.174 RESID 656 (F): N 122.277 122.277 126.536 -4.259 RESID 656 (F): HA 3.975 3.975 4.104 -0.129 RESID 656 (F): C 174.703 174.703 176.950 -2.247 RESID 656 (F): CA 61.588 61.588 60.648 0.940 RESID 656 (F): CB 38.778 38.778 39.527 -0.749 RESID 656 (F): H 9.289 9.289 8.844 0.445 RESID 657 (E): N 114.858 114.858 117.092 -2.234 RESID 657 (E): HA 4.341 4.341 3.949 0.392 RESID 657 (E): C 173.470 173.470 177.170 -3.700 RESID 657 (E): CA 58.309 58.309 58.561 -0.252 RESID 657 (E): CB 30.093 30.093 29.505 0.589 RESID 657 (E): H 8.673 8.673 8.677 -0.004 RESID 658 (T): N 106.278 106.278 109.870 -3.592 RESID 658 (T): HA 4.519 4.519 4.400 0.119 RESID 658 (T): C 176.322 176.322 174.326 1.996 RESID 658 (T): CA 61.351 61.351 61.572 -0.220 RESID 658 (T): CB 69.766 69.766 69.774 -0.008 RESID 658 (T): H 7.525 7.525 7.913 -0.388 RESID 659 (L): N 121.640 121.640 122.792 -1.152 RESID 659 (L): HA 4.380 4.380 4.420 -0.040 RESID 659 (L): C 174.995 174.995 176.475 -1.480 RESID 659 (L): CA 54.489 54.489 54.662 -0.173 RESID 659 (L): CB 43.383 43.383 43.519 -0.136 RESID 659 (L): H 6.672 6.672 7.374 -0.702 RESID 660 (K): N 123.396 123.396 122.614 0.782 RESID 660 (K): HA 4.457 4.457 4.632 -0.175 RESID 660 (K): CA 55.679 55.679 53.955 1.724 RESID 660 (K): CB 31.727 31.727 32.894 -1.167 RESID 660 (K): H 10.024 10.024 8.535 1.489 RESID 661 (P): HA 4.183 4.183 4.506 -0.323 RESID 661 (P): C 172.798 172.798 178.349 -5.551 RESID 661 (P): CA 66.160 66.160 65.276 0.884 RESID 661 (P): CB 32.020 32.020 31.953 0.067 RESID 662 (S): N 110.281 110.281 114.071 -3.790 RESID 662 (S): HA 4.310 4.310 4.220 0.090 RESID 662 (S): C 173.679 173.679 176.211 -2.532 RESID 662 (S): CA 60.823 60.823 62.017 -1.194 RESID 662 (S): CB 61.735 61.735 62.973 -1.238 RESID 662 (S): H 8.581 8.581 8.163 0.418 RESID 663 (T): N 122.407 122.407 120.115 2.292 RESID 663 (T): HA 3.790 3.790 4.065 -0.275 RESID 663 (T): C 175.149 175.149 176.410 -1.261 RESID 663 (T): CA 65.916 65.916 66.119 -0.203 RESID 663 (T): CB 67.230 67.230 68.186 -0.956 RESID 663 (T): H 7.373 7.373 8.125 -0.752 RESID 664 (L): N 120.971 120.971 121.909 -0.938 RESID 664 (L): HA 3.801 3.801 4.059 -0.258 RESID 664 (L): C 172.376 172.376 178.661 -6.285 RESID 664 (L): CA 58.590 58.590 58.481 0.109 RESID 664 (L): CB 40.907 40.907 41.898 -0.991 RESID 664 (L): H 8.043 8.043 7.636 0.407 RESID 665 (R): N 115.708 115.708 119.184 -3.476 RESID 665 (R): HA 4.208 4.208 4.099 0.109 RESID 665 (R): C 172.535 172.535 178.833 -6.298 RESID 665 (R): CA 57.483 57.483 58.563 -1.080 RESID 665 (R): CB 28.990 28.990 30.030 -1.040 RESID 665 (R): H 8.357 8.357 7.638 0.719 RESID 666 (E): N 122.889 122.889 120.456 2.433 RESID 666 (E): HA 4.205 4.205 4.070 0.135 RESID 666 (E): C 181.636 181.636 179.297 2.339 RESID 666 (E): CA 59.678 59.678 59.807 -0.129 RESID 666 (E): CB 28.825 28.825 29.598 -0.773 RESID 666 (E): H 7.921 7.921 8.386 -0.465 RESID 667 (L): N 119.805 119.805 118.377 1.428 RESID 667 (L): HA 4.126 4.126 4.076 0.050 RESID 667 (L): C 173.545 173.545 178.768 -5.223 RESID 667 (L): CA 58.106 58.106 57.923 0.183 RESID 667 (L): CB 43.071 43.071 41.787 1.284 RESID 667 (L): H 8.534 8.534 7.920 0.614 RESID 668 (E): N 120.485 120.485 119.342 1.143 RESID 668 (E): HA 3.807 3.807 3.946 -0.139 RESID 668 (E): C 172.719 172.719 178.910 -6.191 RESID 668 (E): CA 59.944 59.944 59.395 0.549 RESID 668 (E): CB 30.176 30.176 29.414 0.762 RESID 668 (E): H 8.697 8.697 7.771 0.926 RESID 669 (R): N 120.405 120.405 118.810 1.595 RESID 669 (R): HA 4.020 4.020 4.120 -0.100 RESID 669 (R): C 172.129 172.129 178.908 -6.779 RESID 669 (R): CA 59.942 59.942 59.488 0.454 RESID 669 (R): CB 30.338 30.338 30.372 -0.034 RESID 669 (R): H 8.214 8.214 7.939 0.275 RESID 670 (Y): N 120.203 120.203 119.023 1.180 RESID 670 (Y): HA 4.350 4.350 4.323 0.027 RESID 670 (Y): C 172.860 172.860 178.002 -5.142 RESID 670 (Y): CA 61.338 61.338 61.511 -0.173 RESID 670 (Y): CB 38.272 38.272 38.577 -0.305 RESID 670 (Y): H 8.041 8.041 7.491 0.550 RESID 671 (V): N 121.488 121.488 118.717 2.771 RESID 671 (V): HA 3.144 3.144 3.792 -0.648 RESID 671 (V): C 173.325 173.325 177.487 -4.162 RESID 671 (V): CA 67.488 67.488 65.547 1.941 RESID 671 (V): CB 31.439 31.439 31.277 0.162 RESID 671 (V): H 9.235 9.235 8.354 0.881 RESID 672 (T): N 115.337 115.337 115.960 -0.623 RESID 672 (T): HA 3.784 3.784 4.160 -0.376 RESID 672 (T): C 174.742 174.742 175.907 -1.165 RESID 672 (T): CA 66.890 66.890 67.036 -0.146 RESID 672 (T): CB 68.445 68.445 68.189 0.257 RESID 672 (T): H 8.461 8.461 7.792 0.669 RESID 673 (S): N 116.636 116.636 116.233 0.403 RESID 673 (S): HA 4.245 4.245 4.273 -0.028 RESID 673 (S): C 175.306 175.306 175.676 -0.370 RESID 673 (S): CA 61.461 61.461 61.011 0.450 RESID 673 (S): CB 62.786 62.786 63.264 -0.478 RESID 673 (S): H 7.573 7.573 7.567 0.006 RESID 674 (C): N 118.474 118.474 120.007 -1.533 RESID 674 (C): HA 4.181 4.181 4.470 -0.289 RESID 674 (C): C 175.008 175.008 176.038 -1.030 RESID 674 (C): CA 62.201 62.201 60.585 1.616 RESID 674 (C): CB 27.964 27.964 28.789 -0.825 RESID 674 (C): H 7.516 7.516 7.744 -0.228 RESID 675 (L): N 118.335 118.335 119.202 -0.867 RESID 675 (L): HA 4.318 4.318 4.218 0.100 RESID 675 (L): C 174.067 174.067 177.164 -3.097 RESID 675 (L): CA 55.465 55.465 55.892 -0.427 RESID 675 (L): CB 42.618 42.618 42.248 0.370 RESID 675 (L): H 7.687 7.687 8.111 -0.424 RESID 676 (R): N 119.371 119.371 116.167 3.204 RESID 676 (R): HA 4.282 4.282 4.063 0.219 RESID 676 (R): C 175.345 175.345 174.809 0.536 RESID 676 (R): CA 56.452 56.452 56.913 -0.461 RESID 676 (R): CB 30.221 30.221 27.747 2.474 RESID 676 (R): H 7.814 7.814 7.652 0.162 RESID 677 (K): N 121.697 121.697 119.600 2.097 RESID 677 (K): HA 4.278 4.278 4.460 -0.182 RESID 677 (K): C 174.921 174.921 176.225 -1.304 RESID 677 (K): CA 56.387 56.387 55.282 1.105 RESID 677 (K): CB 32.960 32.960 33.036 -0.076 RESID 677 (K): H 8.054 8.054 7.882 0.172 N HA C CA CB H RESID 602 (E): -2.390 -0.108 -1.337 0.378 0.043 -0.432 RESID 603 (E): 2.256 -0.242 -0.685 -0.127 0.287 0.286 RESID 604 (E): 3.437 -0.229 -1.888 0.231 -0.425 0.103 RESID 605 (D): 0.831 0.088 -2.850 -0.924 -0.102 -0.069 RESID 606 (K): 2.162 0.092 -1.257 -1.285 0.136 -0.348 RESID 607 (C): -0.481 0.016 3.319 -0.002 1.857 0.091 RESID 608 (K): -2.701 -0.105 ----- 1.530 0.612 0.135 RESID 609 (P): ----- -0.202 -1.964 0.214 -0.115 ----- RESID 610 (M): 3.040 0.017 -1.570 0.909 0.174 0.521 RESID 611 (S): 0.827 -0.163 0.475 0.059 0.774 0.347 RESID 612 (Y): 2.176 -0.456 -3.303 2.992 0.681 0.490 RESID 613 (E): -3.145 -0.090 2.618 -0.603 -0.170 0.559 RESID 614 (E): 2.097 -0.101 -7.094 0.484 1.245 -0.290 RESID 615 (K): 0.176 -0.250 -4.532 1.685 1.632 0.723 RESID 616 (R): 0.388 -0.624 -6.107 0.720 0.350 -0.141 RESID 617 (Q): -0.473 -0.396 -3.607 0.028 -0.178 0.612 RESID 618 (L): 1.061 0.163 -4.994 -0.570 -0.067 -0.381 RESID 619 (S): -4.943 -0.372 -3.030 -0.846 0.374 -1.090 RESID 620 (L): -2.306 -0.053 3.052 0.468 -0.274 0.684 RESID 621 (D): 2.085 0.043 -7.168 0.044 -0.403 0.599 RESID 622 (I): 3.040 -0.081 -3.477 0.040 -0.952 0.507 RESID 623 (N): 0.295 -0.100 -0.805 0.492 1.614 -0.034 RESID 624 (K): -1.488 0.193 -3.337 -0.926 0.604 -0.265 RESID 625 (L): -1.195 0.157 ----- -1.177 0.263 -0.381 RESID 626 (P): ----- 0.149 -4.865 0.035 -0.331 ----- RESID 627 (G): 1.516 ----- -2.156 1.314 ----- 0.336 RESID 628 (E): -1.391 0.320 -6.467 -0.591 -0.489 0.788 RESID 629 (K): -2.170 0.557 -6.838 -2.889 0.710 0.666 RESID 630 (L): -0.708 0.086 -5.504 -0.691 0.744 -0.226 RESID 631 (G): 1.540 ----- -1.572 0.536 ----- -0.204 RESID 632 (R): -0.564 -0.112 -4.975 -1.886 -1.480 0.252 RESID 633 (V): -1.475 -0.284 -2.637 0.238 -1.117 -0.605 RESID 634 (V): -1.607 -0.554 -2.970 1.079 -0.369 -0.991 RESID 635 (H): -1.024 0.002 -5.545 0.071 1.675 0.165 RESID 636 (I): 2.203 -0.269 -4.044 0.904 0.387 0.825 RESID 637 (I): -2.173 -0.203 -4.507 0.334 0.462 -0.107 RESID 638 (Q): -2.318 -0.136 -4.043 0.059 -0.528 0.442 RESID 639 (S): 0.020 -0.338 -0.125 0.777 -0.240 0.371 RESID 640 (R): -0.872 0.045 -2.195 -0.193 2.014 -0.384 RESID 641 (E): -1.563 0.335 ----- -0.164 -1.032 -0.036 RESID 642 (P): ----- 0.026 -4.051 -0.076 -0.274 ----- RESID 643 (S): 0.234 0.112 1.159 -0.420 0.267 0.050 RESID 644 (L): 1.986 0.191 -1.741 -0.615 -0.616 0.859 RESID 645 (K): -2.338 -0.245 -0.659 1.866 0.294 -0.522 RESID 646 (N): 0.620 0.178 0.343 -0.547 -0.150 -0.008 RESID 647 (S): -2.823 0.114 3.374 -0.801 0.635 -0.484 RESID 648 (N): 3.835 -0.069 ----- 0.346 -0.737 0.737 RESID 649 (P): ----- -0.080 -1.013 0.054 0.474 ----- RESID 650 (D): -1.624 0.222 1.793 0.129 1.714 -0.141 RESID 651 (E): -0.686 0.952 3.291 0.119 0.692 -0.064 RESID 652 (I): 0.546 0.131 3.479 -0.825 -0.262 0.842 RESID 653 (E): -1.096 0.277 0.940 0.477 1.035 0.018 RESID 654 (I): -2.294 -0.203 3.028 -0.506 1.148 0.355 RESID 655 (D): -3.301 0.307 -3.074 -1.709 0.463 -0.174 RESID 656 (F): -4.259 -0.129 -2.247 0.940 -0.749 0.445 RESID 657 (E): -2.234 0.392 -3.700 -0.252 0.589 -0.004 RESID 658 (T): -3.592 0.119 1.996 -0.220 -0.008 -0.388 RESID 659 (L): -1.152 -0.040 -1.480 -0.173 -0.136 -0.702 RESID 660 (K): 0.782 -0.175 ----- 1.724 -1.167 1.489 RESID 661 (P): ----- -0.323 -5.551 0.884 0.067 ----- RESID 662 (S): -3.790 0.090 -2.532 -1.194 -1.238 0.418 RESID 663 (T): 2.292 -0.275 -1.261 -0.203 -0.956 -0.752 RESID 664 (L): -0.938 -0.258 -6.285 0.109 -0.991 0.407 RESID 665 (R): -3.476 0.109 -6.298 -1.080 -1.040 0.719 RESID 666 (E): 2.433 0.135 2.339 -0.129 -0.773 -0.465 RESID 667 (L): 1.428 0.050 -5.223 0.183 1.284 0.614 RESID 668 (E): 1.143 -0.139 -6.191 0.549 0.762 0.926 RESID 669 (R): 1.595 -0.100 -6.779 0.454 -0.034 0.275 RESID 670 (Y): 1.180 0.027 -5.142 -0.173 -0.305 0.550 RESID 671 (V): 2.771 -0.648 -4.162 1.941 0.162 0.881 RESID 672 (T): -0.623 -0.376 -1.165 -0.146 0.257 0.669 RESID 673 (S): 0.403 -0.028 -0.370 0.450 -0.478 0.006 RESID 674 (C): -1.533 -0.289 -1.030 1.616 -0.825 -0.228 RESID 675 (L): -0.867 0.100 -3.097 -0.427 0.370 -0.424 RESID 676 (R): 3.204 0.219 0.536 -0.461 2.474 0.162 RESID 677 (K): 2.097 -0.182 -1.304 1.105 -0.076 0.172 DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 72 Average Difference: 0.232 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 77 Average Difference: 0.026 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 3.672 ppm Count: 72 Average Difference: 2.194 +/- 2.965 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 77 Average Difference: -0.080 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 75 Average Difference: -0.132 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 72 Average Difference: -0.138 +/- 0.504 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 117.309 -0.751 RESID 601 (S): HA 4.451 4.451 4.416 0.035 RESID 601 (S): C 176.730 176.730 174.984 1.746 RESID 601 (S): CA 58.451 58.451 58.717 -0.266 RESID 601 (S): CB 63.953 63.953 63.848 0.105 RESID 601 (S): H 8.359 8.359 8.480 -0.121 RESID 602 (E): N 122.906 122.906 121.731 1.175 RESID 602 (E): HA 4.326 4.326 4.073 0.253 RESID 602 (E): C 174.634 174.634 175.224 -0.590 RESID 602 (E): CA 56.850 56.850 57.205 -0.355 RESID 602 (E): CB 30.233 30.233 29.633 0.600 RESID 602 (E): H 8.508 8.508 8.456 0.052 RESID 603 (E): N 121.247 121.247 116.067 5.180 RESID 603 (E): HA 4.239 4.239 4.313 -0.074 RESID 603 (E): C 174.165 174.165 176.509 -2.344 RESID 603 (E): CA 56.889 56.889 56.777 0.112 RESID 603 (E): CB 30.194 30.194 29.824 0.370 RESID 603 (E): H 8.380 8.380 8.189 0.191 RESID 604 (E): N 121.990 121.990 120.514 1.476 RESID 604 (E): HA 4.179 4.179 4.047 0.132 RESID 604 (E): C 174.400 174.400 178.666 -4.266 RESID 604 (E): CA 57.653 57.653 59.581 -1.928 RESID 604 (E): CB 30.122 30.122 29.438 0.684 RESID 604 (E): H 8.428 8.428 8.400 0.028 RESID 605 (D): N 120.083 120.083 118.124 1.959 RESID 605 (D): HA 4.544 4.544 4.407 0.137 RESID 605 (D): C 174.523 174.523 177.649 -3.126 RESID 605 (D): CA 54.877 54.877 56.353 -1.476 RESID 605 (D): CB 40.810 40.810 40.603 0.207 RESID 605 (D): H 8.423 8.423 8.372 0.051 RESID 606 (K): N 120.570 120.570 116.456 4.114 RESID 606 (K): HA 4.270 4.270 4.135 0.135 RESID 606 (K): C 174.801 174.801 176.667 -1.866 RESID 606 (K): CA 56.528 56.528 57.698 -1.170 RESID 606 (K): CB 32.579 32.579 32.678 -0.100 RESID 606 (K): H 8.060 8.060 8.101 -0.041 RESID 607 (C): N 118.438 118.438 118.995 -0.557 RESID 607 (C): HA 4.369 4.369 4.382 -0.013 RESID 607 (C): C 177.603 177.603 174.152 3.451 RESID 607 (C): CA 58.242 58.242 58.310 -0.068 RESID 607 (C): CB 27.989 27.989 26.283 1.706 RESID 607 (C): H 8.061 8.061 7.726 0.335 RESID 608 (K): N 125.690 125.690 127.782 -2.092 RESID 608 (K): HA 4.551 4.551 4.640 -0.089 RESID 608 (K): CA 54.516 54.516 52.799 1.717 RESID 608 (K): CB 32.766 32.766 32.261 0.504 RESID 608 (K): H 8.378 8.378 8.125 0.253 RESID 609 (P): HA 4.335 4.335 4.488 -0.153 RESID 609 (P): C 174.437 174.437 176.043 -1.606 RESID 609 (P): CA 63.188 63.188 62.736 0.452 RESID 609 (P): CB 32.229 32.229 32.188 0.041 RESID 610 (M): N 122.149 122.149 120.849 1.300 RESID 610 (M): HA 4.646 4.646 4.719 -0.073 RESID 610 (M): C 174.456 174.456 175.008 -0.552 RESID 610 (M): CA 56.029 56.029 54.333 1.696 RESID 610 (M): CB 35.912 35.912 34.117 1.795 RESID 610 (M): H 8.627 8.627 8.383 0.244 RESID 611 (S): N 119.481 119.481 118.008 1.473 RESID 611 (S): HA 4.541 4.541 4.576 -0.035 RESID 611 (S): C 176.345 176.345 175.568 0.777 RESID 611 (S): CA 56.944 56.944 57.459 -0.515 RESID 611 (S): CB 65.731 65.731 64.933 0.798 RESID 611 (S): H 9.160 9.160 8.532 0.628 RESID 612 (Y): N 122.531 122.531 120.216 2.315 RESID 612 (Y): HA 3.982 3.982 4.338 -0.356 RESID 612 (Y): C 174.330 174.330 177.577 -3.247 RESID 612 (Y): CA 63.048 63.048 60.383 2.665 RESID 612 (Y): CB 38.093 38.093 37.270 0.823 RESID 612 (Y): H 9.159 9.159 8.580 0.579 RESID 613 (E): N 117.236 117.236 120.925 -3.689 RESID 613 (E): HA 3.838 3.838 4.024 -0.186 RESID 613 (E): C 181.728 181.728 178.882 2.846 RESID 613 (E): CA 59.956 59.956 60.208 -0.252 RESID 613 (E): CB 28.780 28.780 28.895 -0.115 RESID 613 (E): H 8.797 8.797 8.212 0.585 RESID 614 (E): N 120.018 120.018 117.885 2.133 RESID 614 (E): HA 3.970 3.970 4.077 -0.107 RESID 614 (E): C 171.923 171.923 178.830 -6.907 RESID 614 (E): CA 59.598 59.598 59.063 0.535 RESID 614 (E): CB 30.452 30.452 29.201 1.251 RESID 614 (E): H 7.784 7.784 8.498 -0.714 RESID 615 (K): N 121.211 121.211 120.571 0.640 RESID 615 (K): HA 3.683 3.683 3.773 -0.090 RESID 615 (K): C 174.044 174.044 178.859 -4.815 RESID 615 (K): CA 60.233 60.233 60.162 0.071 RESID 615 (K): CB 33.466 33.466 32.503 0.963 RESID 615 (K): H 8.097 8.097 7.615 0.482 RESID 616 (R): N 119.207 119.207 118.956 0.251 RESID 616 (R): HA 3.430 3.430 4.152 -0.722 RESID 616 (R): C 173.133 173.133 179.043 -5.910 RESID 616 (R): CA 59.140 59.140 58.853 0.287 RESID 616 (R): CB 29.621 29.621 29.363 0.258 RESID 616 (R): H 8.440 8.440 8.687 -0.247 RESID 617 (Q): N 118.793 118.793 119.610 -0.817 RESID 617 (Q): HA 3.727 3.727 4.194 -0.467 RESID 617 (Q): C 174.511 174.511 178.200 -3.689 RESID 617 (Q): CA 58.147 58.147 58.258 -0.111 RESID 617 (Q): CB 28.205 28.205 28.284 -0.079 RESID 617 (Q): H 8.056 8.056 7.648 0.408 RESID 618 (L): N 120.233 120.233 119.514 0.719 RESID 618 (L): HA 4.184 4.184 4.177 0.007 RESID 618 (L): C 173.723 173.723 178.782 -5.059 RESID 618 (L): CA 57.754 57.754 58.166 -0.412 RESID 618 (L): CB 41.135 41.135 41.353 -0.219 RESID 618 (L): H 7.656 7.656 7.741 -0.085 RESID 619 (S): N 111.701 111.701 117.240 -5.539 RESID 619 (S): HA 3.685 3.685 4.191 -0.506 RESID 619 (S): C 173.637 173.637 176.897 -3.260 RESID 619 (S): CA 60.665 60.665 61.397 -0.731 RESID 619 (S): CB 63.231 63.231 63.056 0.175 RESID 619 (S): H 7.506 7.506 8.456 -0.950 RESID 620 (L): N 120.516 120.516 122.599 -2.083 RESID 620 (L): HA 4.006 4.006 4.160 -0.154 RESID 620 (L): C 181.061 181.061 177.910 3.151 RESID 620 (L): CA 58.042 58.042 57.306 0.736 RESID 620 (L): CB 41.536 41.536 41.999 -0.464 RESID 620 (L): H 7.930 7.930 7.345 0.585 RESID 621 (D): N 122.127 122.127 120.150 1.977 RESID 621 (D): HA 4.312 4.312 4.295 0.017 RESID 621 (D): C 171.744 171.744 178.960 -7.216 RESID 621 (D): CA 57.676 57.676 57.425 0.251 RESID 621 (D): CB 40.301 40.301 40.708 -0.407 RESID 621 (D): H 8.714 8.714 8.419 0.295 RESID 622 (I): N 120.694 120.694 118.429 2.265 RESID 622 (I): HA 3.652 3.652 3.755 -0.103 RESID 622 (I): C 173.704 173.704 178.154 -4.450 RESID 622 (I): CA 65.318 65.318 64.495 0.823 RESID 622 (I): CB 37.012 37.012 37.612 -0.600 RESID 622 (I): H 8.380 8.380 7.876 0.504 RESID 623 (N): N 115.690 115.690 117.010 -1.320 RESID 623 (N): HA 4.423 4.423 4.457 -0.034 RESID 623 (N): C 175.711 175.711 176.435 -0.724 RESID 623 (N): CA 55.665 55.665 55.801 -0.136 RESID 623 (N): CB 39.922 39.922 38.672 1.250 RESID 623 (N): H 7.507 7.507 7.632 -0.125 RESID 624 (K): N 116.857 116.857 117.876 -1.019 RESID 624 (K): HA 4.345 4.345 4.137 0.208 RESID 624 (K): C 174.230 174.230 177.015 -2.785 RESID 624 (K): CA 56.340 56.340 57.318 -0.978 RESID 624 (K): CB 33.664 33.664 32.966 0.698 RESID 624 (K): H 7.640 7.640 7.739 -0.099 RESID 625 (L): N 120.598 120.598 120.298 0.300 RESID 625 (L): HA 4.356 4.356 4.416 -0.060 RESID 625 (L): CA 53.334 53.334 52.705 0.629 RESID 625 (L): CB 41.274 41.274 40.696 0.578 RESID 625 (L): H 7.364 7.364 7.191 0.173 RESID 626 (P): HA 4.646 4.646 4.512 0.134 RESID 626 (P): C 172.983 172.983 177.804 -4.821 RESID 626 (P): CA 62.363 62.363 62.379 -0.016 RESID 626 (P): CB 32.472 32.472 32.742 -0.271 RESID 627 (G): N 110.913 110.913 109.004 1.909 RESID 627 (G): C 174.242 174.242 176.395 -2.153 RESID 627 (G): CA 48.589 48.589 47.168 1.421 RESID 627 (G): H 8.964 8.964 8.635 0.329 RESID 628 (E): N 119.239 119.239 121.318 -2.079 RESID 628 (E): HA 4.384 4.384 4.048 0.336 RESID 628 (E): C 172.733 172.733 179.224 -6.491 RESID 628 (E): CA 59.310 59.310 59.903 -0.593 RESID 628 (E): CB 28.840 28.840 29.420 -0.580 RESID 628 (E): H 9.493 9.493 8.774 0.719 RESID 629 (K): N 116.420 116.420 118.936 -2.516 RESID 629 (K): HA 4.665 4.665 4.100 0.565 RESID 629 (K): C 172.340 172.340 179.083 -6.743 RESID 629 (K): CA 55.558 55.558 58.266 -2.708 RESID 629 (K): CB 32.589 32.589 32.238 0.351 RESID 629 (K): H 8.017 8.017 7.596 0.421 RESID 630 (L): N 120.446 120.446 120.593 -0.147 RESID 630 (L): HA 4.116 4.116 3.920 0.196 RESID 630 (L): C 172.942 172.942 178.559 -5.617 RESID 630 (L): CA 57.244 57.244 58.353 -1.109 RESID 630 (L): CB 42.592 42.592 41.833 0.759 RESID 630 (L): H 7.960 7.960 7.734 0.226 RESID 631 (G): N 107.478 107.478 105.985 1.493 RESID 631 (G): C 174.674 174.674 176.015 -1.341 RESID 631 (G): CA 47.719 47.719 47.630 0.089 RESID 631 (G): H 8.126 8.126 8.658 -0.532 RESID 632 (R): N 120.720 120.720 120.195 0.525 RESID 632 (R): HA 4.024 4.024 4.043 -0.019 RESID 632 (R): C 173.548 173.548 178.670 -5.122 RESID 632 (R): CA 57.325 57.325 59.369 -2.044 RESID 632 (R): CB 28.836 28.836 29.614 -0.778 RESID 632 (R): H 7.701 7.701 7.578 0.123 RESID 633 (V): N 118.875 118.875 119.314 -0.439 RESID 633 (V): HA 3.249 3.249 3.726 -0.477 RESID 633 (V): C 174.956 174.956 177.891 -2.935 RESID 633 (V): CA 66.759 66.759 65.182 1.577 RESID 633 (V): CB 30.461 30.461 31.425 -0.964 RESID 633 (V): H 6.956 6.956 7.266 -0.310 RESID 634 (V): N 117.257 117.257 118.791 -1.534 RESID 634 (V): HA 2.943 2.943 3.478 -0.535 RESID 634 (V): C 174.441 174.441 178.026 -3.585 RESID 634 (V): CA 67.280 67.280 66.922 0.358 RESID 634 (V): CB 31.065 31.065 31.249 -0.184 RESID 634 (V): H 6.967 6.967 8.384 -1.417 RESID 635 (H): N 117.724 117.724 118.401 -0.677 RESID 635 (H): HA 4.263 4.263 4.201 0.062 RESID 635 (H): C 172.614 172.614 177.601 -4.987 RESID 635 (H): CA 59.873 59.873 59.612 0.261 RESID 635 (H): CB 31.137 31.137 29.862 1.275 RESID 635 (H): H 7.643 7.643 7.698 -0.055 RESID 636 (I): N 121.433 121.433 119.581 1.852 RESID 636 (I): HA 3.419 3.419 3.608 -0.189 RESID 636 (I): C 173.995 173.995 178.043 -4.048 RESID 636 (I): CA 66.007 66.007 65.297 0.710 RESID 636 (I): CB 38.107 38.107 37.730 0.377 RESID 636 (I): H 8.468 8.468 7.714 0.754 RESID 637 (I): N 117.186 117.186 118.555 -1.369 RESID 637 (I): HA 3.422 3.422 3.695 -0.273 RESID 637 (I): C 173.876 173.876 178.481 -4.605 RESID 637 (I): CA 65.449 65.449 65.063 0.386 RESID 637 (I): CB 37.358 37.358 37.294 0.064 RESID 637 (I): H 7.544 7.544 7.610 -0.066 RESID 638 (Q): N 115.896 115.896 119.518 -3.622 RESID 638 (Q): HA 3.894 3.894 4.006 -0.112 RESID 638 (Q): C 173.121 173.121 177.352 -4.231 RESID 638 (Q): CA 58.915 58.915 58.982 -0.067 RESID 638 (Q): CB 28.260 28.260 28.548 -0.288 RESID 638 (Q): H 8.656 8.656 7.970 0.686 RESID 639 (S): N 111.390 111.390 110.938 0.452 RESID 639 (S): HA 4.151 4.151 4.501 -0.350 RESID 639 (S): C 175.580 175.580 175.504 0.076 RESID 639 (S): CA 60.556 60.556 59.606 0.950 RESID 639 (S): CB 63.382 63.382 63.809 -0.426 RESID 639 (S): H 8.008 8.008 7.769 0.239 RESID 640 (R): N 118.599 118.599 119.648 -1.049 RESID 640 (R): HA 4.371 4.371 4.340 0.031 RESID 640 (R): C 174.712 174.712 177.114 -2.402 RESID 640 (R): CA 56.354 56.354 56.410 -0.056 RESID 640 (R): CB 32.876 32.876 30.940 1.936 RESID 640 (R): H 7.502 7.502 7.706 -0.204 RESID 641 (E): N 117.907 117.907 120.856 -2.949 RESID 641 (E): HA 4.881 4.881 4.493 0.388 RESID 641 (E): CA 53.274 53.274 54.553 -1.278 RESID 641 (E): CB 28.751 28.751 30.395 -1.644 RESID 641 (E): H 7.906 7.906 7.979 -0.073 RESID 642 (P): HA 4.429 4.429 4.401 0.028 RESID 642 (P): C 173.467 173.467 177.518 -4.051 RESID 642 (P): CA 64.119 64.119 64.451 -0.332 RESID 642 (P): CB 31.794 31.794 32.022 -0.228 RESID 643 (S): N 113.841 113.841 114.003 -0.162 RESID 643 (S): HA 4.423 4.423 4.228 0.195 RESID 643 (S): C 176.436 176.436 175.072 1.364 RESID 643 (S): CA 58.929 58.929 59.748 -0.819 RESID 643 (S): CB 63.473 63.473 63.191 0.282 RESID 643 (S): H 8.307 8.307 8.461 -0.154 RESID 644 (L): N 123.432 123.432 122.153 1.279 RESID 644 (L): HA 4.366 4.366 4.226 0.140 RESID 644 (L): C 173.751 173.751 176.002 -2.251 RESID 644 (L): CA 55.360 55.360 55.418 -0.058 RESID 644 (L): CB 41.663 41.663 41.274 0.389 RESID 644 (L): H 7.990 7.990 7.636 0.354 RESID 645 (K): N 122.030 122.030 124.013 -1.983 RESID 645 (K): HA 4.208 4.208 4.439 -0.231 RESID 645 (K): C 175.107 175.107 175.233 -0.126 RESID 645 (K): CA 57.102 57.102 55.620 1.482 RESID 645 (K): CB 32.667 32.667 32.689 -0.022 RESID 645 (K): H 8.087 8.087 7.802 0.285 RESID 646 (N): N 119.897 119.897 117.282 2.615 RESID 646 (N): HA 4.863 4.863 4.838 0.025 RESID 646 (N): C 176.439 176.439 175.382 1.057 RESID 646 (N): CA 52.888 52.888 52.779 0.109 RESID 646 (N): CB 38.910 38.910 40.433 -1.523 RESID 646 (N): H 8.410 8.410 7.887 0.523 RESID 647 (S): N 116.088 116.088 116.126 -0.038 RESID 647 (S): HA 4.426 4.426 4.494 -0.068 RESID 647 (S): C 177.489 177.489 173.784 3.705 RESID 647 (S): CA 59.255 59.255 59.283 -0.028 RESID 647 (S): CB 63.884 63.884 63.951 -0.067 RESID 647 (S): H 8.169 8.169 8.596 -0.427 RESID 648 (N): N 122.226 122.226 119.395 2.831 RESID 648 (N): HA 5.045 5.045 5.064 -0.019 RESID 648 (N): CA 50.791 50.791 50.312 0.479 RESID 648 (N): CB 39.395 39.395 39.436 -0.041 RESID 648 (N): H 8.508 8.508 7.833 0.675 RESID 649 (P): HA 4.437 4.437 4.471 -0.034 RESID 649 (P): C 174.842 174.842 176.305 -1.463 RESID 649 (P): CA 64.200 64.200 63.901 0.299 RESID 649 (P): CB 32.345 32.345 31.881 0.464 RESID 650 (D): N 115.531 115.531 117.471 -1.940 RESID 650 (D): HA 4.799 4.799 4.487 0.312 RESID 650 (D): C 176.762 176.762 175.614 1.148 RESID 650 (D): CA 54.082 54.082 54.353 -0.271 RESID 650 (D): CB 42.074 42.074 40.950 1.123 RESID 650 (D): H 8.152 8.152 8.078 0.074 RESID 651 (E): N 118.623 118.623 119.782 -1.159 RESID 651 (E): HA 5.426 5.426 4.426 1.000 RESID 651 (E): C 177.397 177.397 174.467 2.930 RESID 651 (E): CA 55.809 55.809 55.881 -0.072 RESID 651 (E): CB 33.314 33.314 31.514 1.800 RESID 651 (E): H 7.495 7.495 7.654 -0.159 RESID 652 (I): N 123.206 123.206 124.108 -0.902 RESID 652 (I): HA 4.527 4.527 4.363 0.164 RESID 652 (I): C 177.606 177.606 174.214 3.392 RESID 652 (I): CA 59.728 59.728 60.694 -0.966 RESID 652 (I): CB 40.912 40.912 40.692 0.220 RESID 652 (I): H 9.112 9.112 8.301 0.811 RESID 653 (E): N 127.136 127.136 127.904 -0.768 RESID 653 (E): HA 4.797 4.797 4.527 0.270 RESID 653 (E): C 176.279 176.279 174.944 1.335 RESID 653 (E): CA 55.445 55.445 55.064 0.381 RESID 653 (E): CB 31.427 31.427 30.642 0.785 RESID 653 (E): H 8.618 8.618 8.637 -0.019 RESID 654 (I): N 125.297 125.297 127.440 -2.143 RESID 654 (I): HA 3.901 3.901 4.371 -0.470 RESID 654 (I): C 178.345 178.345 175.033 3.312 RESID 654 (I): CA 60.670 60.670 60.548 0.122 RESID 654 (I): CB 39.356 39.356 38.541 0.815 RESID 654 (I): H 8.957 8.957 8.311 0.646 RESID 655 (D): N 125.913 125.913 127.744 -1.831 RESID 655 (D): HA 5.236 5.236 4.697 0.539 RESID 655 (D): C 173.152 173.152 176.361 -3.209 RESID 655 (D): CA 51.504 51.504 52.521 -1.017 RESID 655 (D): CB 41.593 41.593 41.049 0.544 RESID 655 (D): H 8.506 8.506 8.363 0.143 RESID 656 (F): N 122.277 122.277 123.854 -1.577 RESID 656 (F): HA 3.975 3.975 4.150 -0.175 RESID 656 (F): C 174.703 174.703 177.368 -2.665 RESID 656 (F): CA 61.588 61.588 59.008 2.580 RESID 656 (F): CB 38.778 38.778 38.820 -0.042 RESID 656 (F): H 9.289 9.289 8.411 0.878 RESID 657 (E): N 114.858 114.858 118.372 -3.514 RESID 657 (E): HA 4.341 4.341 4.137 0.204 RESID 657 (E): C 173.470 173.470 177.702 -4.232 RESID 657 (E): CA 58.309 58.309 58.997 -0.688 RESID 657 (E): CB 30.093 30.093 29.446 0.647 RESID 657 (E): H 8.673 8.673 8.325 0.348 RESID 658 (T): N 106.278 106.278 112.004 -5.726 RESID 658 (T): HA 4.519 4.519 4.429 0.090 RESID 658 (T): C 176.322 176.322 174.904 1.418 RESID 658 (T): CA 61.351 61.351 62.134 -0.783 RESID 658 (T): CB 69.766 69.766 70.209 -0.443 RESID 658 (T): H 7.525 7.525 7.612 -0.087 RESID 659 (L): N 121.640 121.640 123.956 -2.316 RESID 659 (L): HA 4.380 4.380 4.218 0.162 RESID 659 (L): C 174.995 174.995 176.300 -1.305 RESID 659 (L): CA 54.489 54.489 56.351 -1.862 RESID 659 (L): CB 43.383 43.383 43.002 0.381 RESID 659 (L): H 6.672 6.672 7.897 -1.225 RESID 660 (K): N 123.396 123.396 122.907 0.489 RESID 660 (K): HA 4.457 4.457 4.557 -0.100 RESID 660 (K): CA 55.679 55.679 54.693 0.986 RESID 660 (K): CB 31.727 31.727 32.191 -0.464 RESID 660 (K): H 10.024 10.024 8.377 1.647 RESID 661 (P): HA 4.183 4.183 4.370 -0.187 RESID 661 (P): C 172.798 172.798 178.909 -6.111 RESID 661 (P): CA 66.160 66.160 65.735 0.425 RESID 661 (P): CB 32.020 32.020 32.018 0.002 RESID 662 (S): N 110.281 110.281 113.733 -3.452 RESID 662 (S): HA 4.310 4.310 4.174 0.136 RESID 662 (S): C 173.679 173.679 176.533 -2.854 RESID 662 (S): CA 60.823 60.823 61.645 -0.822 RESID 662 (S): CB 61.735 61.735 62.617 -0.882 RESID 662 (S): H 8.581 8.581 8.306 0.275 RESID 663 (T): N 122.407 122.407 118.359 4.048 RESID 663 (T): HA 3.790 3.790 4.056 -0.266 RESID 663 (T): C 175.149 175.149 176.303 -1.154 RESID 663 (T): CA 65.916 65.916 66.024 -0.108 RESID 663 (T): CB 67.230 67.230 68.732 -1.502 RESID 663 (T): H 7.373 7.373 7.893 -0.520 RESID 664 (L): N 120.971 120.971 121.804 -0.833 RESID 664 (L): HA 3.801 3.801 3.805 -0.004 RESID 664 (L): C 172.376 172.376 178.291 -5.915 RESID 664 (L): CA 58.590 58.590 58.595 -0.005 RESID 664 (L): CB 40.907 40.907 41.734 -0.827 RESID 664 (L): H 8.043 8.043 7.750 0.293 RESID 665 (R): N 115.708 115.708 117.919 -2.211 RESID 665 (R): HA 4.208 4.208 3.915 0.293 RESID 665 (R): C 172.535 172.535 178.439 -5.904 RESID 665 (R): CA 57.483 57.483 59.150 -1.667 RESID 665 (R): CB 28.990 28.990 30.022 -1.032 RESID 665 (R): H 8.357 8.357 8.072 0.285 RESID 666 (E): N 122.889 122.889 120.165 2.724 RESID 666 (E): HA 4.205 4.205 4.087 0.118 RESID 666 (E): C 181.636 181.636 179.097 2.539 RESID 666 (E): CA 59.678 59.678 59.309 0.369 RESID 666 (E): CB 28.825 28.825 28.829 -0.004 RESID 666 (E): H 7.921 7.921 7.572 0.349 RESID 667 (L): N 119.805 119.805 119.025 0.780 RESID 667 (L): HA 4.126 4.126 4.007 0.119 RESID 667 (L): C 173.545 173.545 179.177 -5.632 RESID 667 (L): CA 58.106 58.106 57.783 0.322 RESID 667 (L): CB 43.071 43.071 40.499 2.571 RESID 667 (L): H 8.534 8.534 7.717 0.817 RESID 668 (E): N 120.485 120.485 118.728 1.757 RESID 668 (E): HA 3.807 3.807 3.876 -0.069 RESID 668 (E): C 172.719 172.719 179.245 -6.526 RESID 668 (E): CA 59.944 59.944 59.743 0.201 RESID 668 (E): CB 30.176 30.176 29.446 0.730 RESID 668 (E): H 8.697 8.697 7.711 0.986 RESID 669 (R): N 120.405 120.405 118.448 1.957 RESID 669 (R): HA 4.020 4.020 4.047 -0.027 RESID 669 (R): C 172.129 172.129 179.086 -6.957 RESID 669 (R): CA 59.942 59.942 59.151 0.791 RESID 669 (R): CB 30.338 30.338 30.159 0.179 RESID 669 (R): H 8.214 8.214 7.891 0.323 RESID 670 (Y): N 120.203 120.203 120.333 -0.130 RESID 670 (Y): HA 4.350 4.350 4.363 -0.013 RESID 670 (Y): C 172.860 172.860 177.933 -5.073 RESID 670 (Y): CA 61.338 61.338 61.913 -0.575 RESID 670 (Y): CB 38.272 38.272 39.023 -0.751 RESID 670 (Y): H 8.041 8.041 7.998 0.043 RESID 671 (V): N 121.488 121.488 119.130 2.358 RESID 671 (V): HA 3.144 3.144 3.592 -0.448 RESID 671 (V): C 173.325 173.325 177.910 -4.585 RESID 671 (V): CA 67.488 67.488 66.531 0.957 RESID 671 (V): CB 31.439 31.439 31.769 -0.330 RESID 671 (V): H 9.235 9.235 8.075 1.160 RESID 672 (T): N 115.337 115.337 115.098 0.239 RESID 672 (T): HA 3.784 3.784 4.213 -0.429 RESID 672 (T): C 174.742 174.742 175.563 -0.821 RESID 672 (T): CA 66.890 66.890 66.683 0.207 RESID 672 (T): CB 68.445 68.445 68.839 -0.394 RESID 672 (T): H 8.461 8.461 8.313 0.148 RESID 673 (S): N 116.636 116.636 115.675 0.961 RESID 673 (S): HA 4.245 4.245 4.283 -0.038 RESID 673 (S): C 175.306 175.306 175.948 -0.642 RESID 673 (S): CA 61.461 61.461 61.144 0.317 RESID 673 (S): CB 62.786 62.786 63.115 -0.329 RESID 673 (S): H 7.573 7.573 7.491 0.082 RESID 674 (C): N 118.474 118.474 121.324 -2.850 RESID 674 (C): HA 4.181 4.181 4.424 -0.243 RESID 674 (C): C 175.008 175.008 175.876 -0.868 RESID 674 (C): CA 62.201 62.201 60.685 1.516 RESID 674 (C): CB 27.964 27.964 28.124 -0.160 RESID 674 (C): H 7.516 7.516 8.214 -0.698 RESID 675 (L): N 118.335 118.335 120.189 -1.854 RESID 675 (L): HA 4.318 4.318 4.386 -0.068 RESID 675 (L): C 174.067 174.067 176.281 -2.214 RESID 675 (L): CA 55.465 55.465 54.449 1.016 RESID 675 (L): CB 42.618 42.618 41.439 1.179 RESID 675 (L): H 7.687 7.687 8.022 -0.335 RESID 676 (R): N 119.371 119.371 117.157 2.214 RESID 676 (R): HA 4.282 4.282 3.932 0.350 RESID 676 (R): C 175.345 175.345 174.527 0.818 RESID 676 (R): CA 56.452 56.452 57.301 -0.849 RESID 676 (R): CB 30.221 30.221 30.274 -0.053 RESID 676 (R): H 7.814 7.814 7.681 0.133 RESID 677 (K): N 121.697 121.697 120.109 1.588 RESID 677 (K): HA 4.278 4.278 4.440 -0.162 RESID 677 (K): C 174.921 174.921 175.205 -0.284 RESID 677 (K): CA 56.387 56.387 55.412 0.975 RESID 677 (K): CB 32.960 32.960 33.749 -0.789 RESID 677 (K): H 8.054 8.054 8.391 -0.337 N HA C CA CB H RESID 602 (E): 1.175 0.253 -0.590 -0.355 0.600 0.052 RESID 603 (E): 5.180 -0.074 -2.344 0.112 0.370 0.191 RESID 604 (E): 1.476 0.132 -4.266 -1.928 0.684 0.028 RESID 605 (D): 1.959 0.137 -3.126 -1.476 0.207 0.051 RESID 606 (K): 4.114 0.135 -1.866 -1.170 -0.100 -0.041 RESID 607 (C): -0.557 -0.013 3.451 -0.068 1.706 0.335 RESID 608 (K): -2.092 -0.089 ----- 1.717 0.504 0.253 RESID 609 (P): ----- -0.153 -1.606 0.452 0.041 ----- RESID 610 (M): 1.300 -0.073 -0.552 1.696 1.795 0.244 RESID 611 (S): 1.473 -0.035 0.777 -0.515 0.798 0.628 RESID 612 (Y): 2.315 -0.356 -3.247 2.665 0.823 0.579 RESID 613 (E): -3.689 -0.186 2.846 -0.252 -0.115 0.585 RESID 614 (E): 2.133 -0.107 -6.907 0.535 1.251 -0.714 RESID 615 (K): 0.640 -0.090 -4.815 0.071 0.963 0.482 RESID 616 (R): 0.251 -0.722 -5.910 0.287 0.258 -0.247 RESID 617 (Q): -0.817 -0.467 -3.689 -0.111 -0.079 0.408 RESID 618 (L): 0.719 0.007 -5.059 -0.412 -0.219 -0.085 RESID 619 (S): -5.539 -0.506 -3.260 -0.731 0.175 -0.950 RESID 620 (L): -2.083 -0.154 3.151 0.736 -0.464 0.585 RESID 621 (D): 1.977 0.017 -7.216 0.251 -0.407 0.295 RESID 622 (I): 2.265 -0.103 -4.450 0.823 -0.600 0.504 RESID 623 (N): -1.320 -0.034 -0.724 -0.136 1.250 -0.125 RESID 624 (K): -1.019 0.208 -2.785 -0.978 0.698 -0.099 RESID 625 (L): 0.300 -0.060 ----- 0.629 0.578 0.173 RESID 626 (P): ----- 0.134 -4.821 -0.016 -0.271 ----- RESID 627 (G): 1.909 ----- -2.153 1.421 ----- 0.329 RESID 628 (E): -2.079 0.336 -6.491 -0.593 -0.580 0.719 RESID 629 (K): -2.516 0.565 -6.743 -2.708 0.351 0.421 RESID 630 (L): -0.147 0.196 -5.617 -1.109 0.759 0.226 RESID 631 (G): 1.493 ----- -1.341 0.089 ----- -0.532 RESID 632 (R): 0.525 -0.019 -5.122 -2.044 -0.778 0.123 RESID 633 (V): -0.439 -0.477 -2.935 1.577 -0.964 -0.310 RESID 634 (V): -1.534 -0.535 -3.585 0.358 -0.184 -1.417 RESID 635 (H): -0.677 0.062 -4.987 0.261 1.275 -0.055 RESID 636 (I): 1.852 -0.189 -4.048 0.710 0.377 0.754 RESID 637 (I): -1.369 -0.273 -4.605 0.386 0.064 -0.066 RESID 638 (Q): -3.622 -0.112 -4.231 -0.067 -0.288 0.686 RESID 639 (S): 0.452 -0.350 0.076 0.950 -0.426 0.239 RESID 640 (R): -1.049 0.031 -2.402 -0.056 1.936 -0.204 RESID 641 (E): -2.949 0.388 ----- -1.278 -1.644 -0.073 RESID 642 (P): ----- 0.028 -4.051 -0.332 -0.228 ----- RESID 643 (S): -0.162 0.195 1.364 -0.819 0.282 -0.154 RESID 644 (L): 1.279 0.140 -2.251 -0.058 0.389 0.354 RESID 645 (K): -1.983 -0.231 -0.126 1.482 -0.022 0.285 RESID 646 (N): 2.615 0.025 1.057 0.109 -1.523 0.523 RESID 647 (S): -0.038 -0.068 3.705 -0.028 -0.067 -0.427 RESID 648 (N): 2.831 -0.019 ----- 0.479 -0.041 0.675 RESID 649 (P): ----- -0.034 -1.463 0.299 0.464 ----- RESID 650 (D): -1.940 0.312 1.148 -0.271 1.123 0.074 RESID 651 (E): -1.159 1.000 2.930 -0.072 1.800 -0.159 RESID 652 (I): -0.902 0.164 3.392 -0.966 0.220 0.811 RESID 653 (E): -0.768 0.270 1.335 0.381 0.785 -0.019 RESID 654 (I): -2.143 -0.470 3.312 0.122 0.815 0.646 RESID 655 (D): -1.831 0.539 -3.209 -1.017 0.544 0.143 RESID 656 (F): -1.577 -0.175 -2.665 2.580 -0.042 0.878 RESID 657 (E): -3.514 0.204 -4.232 -0.688 0.647 0.348 RESID 658 (T): -5.726 0.090 1.418 -0.783 -0.443 -0.087 RESID 659 (L): -2.316 0.162 -1.305 -1.862 0.381 -1.225 RESID 660 (K): 0.489 -0.100 ----- 0.986 -0.464 1.647 RESID 661 (P): ----- -0.187 -6.111 0.425 0.002 ----- RESID 662 (S): -3.452 0.136 -2.854 -0.822 -0.882 0.275 RESID 663 (T): 4.048 -0.266 -1.154 -0.108 -1.502 -0.520 RESID 664 (L): -0.833 -0.004 -5.915 -0.005 -0.827 0.293 RESID 665 (R): -2.211 0.293 -5.904 -1.667 -1.032 0.285 RESID 666 (E): 2.724 0.118 2.539 0.369 -0.004 0.349 RESID 667 (L): 0.780 0.119 -5.632 0.322 2.571 0.817 RESID 668 (E): 1.757 -0.069 -6.526 0.201 0.730 0.986 RESID 669 (R): 1.957 -0.027 -6.957 0.791 0.179 0.323 RESID 670 (Y): -0.130 -0.013 -5.073 -0.575 -0.751 0.043 RESID 671 (V): 2.358 -0.448 -4.585 0.957 -0.330 1.160 RESID 672 (T): 0.239 -0.429 -0.821 0.207 -0.394 0.148 RESID 673 (S): 0.961 -0.038 -0.642 0.317 -0.329 0.082 RESID 674 (C): -2.850 -0.243 -0.868 1.516 -0.160 -0.698 RESID 675 (L): -1.854 -0.068 -2.214 1.016 1.179 -0.335 RESID 676 (R): 2.214 0.350 0.818 -0.849 -0.053 0.133 RESID 677 (K): 1.588 -0.162 -0.284 0.975 -0.789 -0.337 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 72 Average Difference: 0.143 +/- 2.194 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 77 Average Difference: 0.003 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 3.757 ppm Count: 72 Average Difference: 2.240 +/- 3.038 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 77 Average Difference: -0.027 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 75 Average Difference: -0.169 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 72 Average Difference: -0.155 +/- 0.511 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 601 (S): N 116.558 116.558 115.790 0.768 RESID 601 (S): HA 4.451 4.451 4.557 -0.106 RESID 601 (S): C 176.730 176.730 174.315 2.415 RESID 601 (S): CA 58.451 58.451 59.350 -0.899 RESID 601 (S): CB 63.953 63.953 64.324 -0.371 RESID 601 (S): H 8.359 8.359 8.432 -0.073 RESID 602 (E): N 122.906 122.906 116.743 6.163 RESID 602 (E): HA 4.326 4.326 3.995 0.331 RESID 602 (E): C 174.634 174.634 174.834 -0.200 RESID 602 (E): CA 56.850 56.850 57.619 -0.769 RESID 602 (E): CB 30.233 30.233 28.216 2.017 RESID 602 (E): H 8.508 8.508 8.466 0.042 RESID 603 (E): N 121.247 121.247 116.846 4.401 RESID 603 (E): HA 4.239 4.239 4.343 -0.104 RESID 603 (E): C 174.165 174.165 175.287 -1.122 RESID 603 (E): CA 56.889 56.889 56.225 0.664 RESID 603 (E): CB 30.194 30.194 29.853 0.341 RESID 603 (E): H 8.380 8.380 8.253 0.127 RESID 604 (E): N 121.990 121.990 120.500 1.490 RESID 604 (E): HA 4.179 4.179 4.308 -0.129 RESID 604 (E): C 174.400 174.400 176.257 -1.857 RESID 604 (E): CA 57.653 57.653 56.687 0.966 RESID 604 (E): CB 30.122 30.122 30.670 -0.548 RESID 604 (E): H 8.428 8.428 8.150 0.278 RESID 605 (D): N 120.083 120.083 125.655 -5.572 RESID 605 (D): HA 4.544 4.544 4.515 0.029 RESID 605 (D): C 174.523 174.523 176.466 -1.943 RESID 605 (D): CA 54.877 54.877 55.373 -0.496 RESID 605 (D): CB 40.810 40.810 41.407 -0.597 RESID 605 (D): H 8.423 8.423 8.744 -0.321 RESID 606 (K): N 120.570 120.570 119.751 0.819 RESID 606 (K): HA 4.270 4.270 4.338 -0.068 RESID 606 (K): C 174.801 174.801 176.396 -1.595 RESID 606 (K): CA 56.528 56.528 56.020 0.508 RESID 606 (K): CB 32.579 32.579 31.732 0.847 RESID 606 (K): H 8.060 8.060 8.039 0.021 RESID 607 (C): N 118.438 118.438 117.853 0.585 RESID 607 (C): HA 4.369 4.369 4.529 -0.160 RESID 607 (C): C 177.603 177.603 174.996 2.607 RESID 607 (C): CA 58.242 58.242 58.842 -0.600 RESID 607 (C): CB 27.989 27.989 27.346 0.643 RESID 607 (C): H 8.061 8.061 7.743 0.318 RESID 608 (K): N 125.690 125.690 127.855 -2.165 RESID 608 (K): HA 4.551 4.551 4.530 0.021 RESID 608 (K): CA 54.516 54.516 53.101 1.415 RESID 608 (K): CB 32.766 32.766 31.959 0.807 RESID 608 (K): H 8.378 8.378 8.281 0.097 RESID 609 (P): HA 4.335 4.335 4.455 -0.120 RESID 609 (P): C 174.437 174.437 176.263 -1.826 RESID 609 (P): CA 63.188 63.188 62.601 0.587 RESID 609 (P): CB 32.229 32.229 32.202 0.027 RESID 610 (M): N 122.149 122.149 121.223 0.926 RESID 610 (M): HA 4.646 4.646 4.585 0.061 RESID 610 (M): C 174.456 174.456 175.361 -0.905 RESID 610 (M): CA 56.029 56.029 54.092 1.937 RESID 610 (M): CB 35.912 35.912 32.750 3.162 RESID 610 (M): H 8.627 8.627 8.267 0.360 RESID 611 (S): N 119.481 119.481 118.953 0.528 RESID 611 (S): HA 4.541 4.541 4.377 0.164 RESID 611 (S): C 176.345 176.345 175.949 0.396 RESID 611 (S): CA 56.944 56.944 57.435 -0.491 RESID 611 (S): CB 65.731 65.731 64.510 1.221 RESID 611 (S): H 9.160 9.160 8.531 0.629 RESID 612 (Y): N 122.531 122.531 122.284 0.247 RESID 612 (Y): HA 3.982 3.982 4.191 -0.209 RESID 612 (Y): C 174.330 174.330 177.777 -3.447 RESID 612 (Y): CA 63.048 63.048 60.664 2.384 RESID 612 (Y): CB 38.093 38.093 37.303 0.789 RESID 612 (Y): H 9.159 9.159 8.761 0.398 RESID 613 (E): N 117.236 117.236 120.389 -3.153 RESID 613 (E): HA 3.838 3.838 4.100 -0.262 RESID 613 (E): C 181.728 181.728 179.265 2.463 RESID 613 (E): CA 59.956 59.956 60.485 -0.529 RESID 613 (E): CB 28.780 28.780 29.086 -0.306 RESID 613 (E): H 8.797 8.797 8.135 0.662 RESID 614 (E): N 120.018 120.018 117.320 2.698 RESID 614 (E): HA 3.970 3.970 4.076 -0.106 RESID 614 (E): C 171.923 171.923 178.965 -7.042 RESID 614 (E): CA 59.598 59.598 58.697 0.901 RESID 614 (E): CB 30.452 30.452 28.991 1.462 RESID 614 (E): H 7.784 7.784 8.045 -0.261 RESID 615 (K): N 121.211 121.211 119.825 1.386 RESID 615 (K): HA 3.683 3.683 4.066 -0.383 RESID 615 (K): C 174.044 174.044 179.040 -4.996 RESID 615 (K): CA 60.233 60.233 60.043 0.190 RESID 615 (K): CB 33.466 33.466 32.648 0.818 RESID 615 (K): H 8.097 8.097 8.538 -0.441 RESID 616 (R): N 119.207 119.207 119.082 0.125 RESID 616 (R): HA 3.430 3.430 4.088 -0.658 RESID 616 (R): C 173.133 173.133 178.691 -5.558 RESID 616 (R): CA 59.140 59.140 58.962 0.178 RESID 616 (R): CB 29.621 29.621 29.258 0.363 RESID 616 (R): H 8.440 8.440 8.535 -0.095 RESID 617 (Q): N 118.793 118.793 118.934 -0.141 RESID 617 (Q): HA 3.727 3.727 4.179 -0.452 RESID 617 (Q): C 174.511 174.511 177.923 -3.412 RESID 617 (Q): CA 58.147 58.147 58.218 -0.071 RESID 617 (Q): CB 28.205 28.205 28.067 0.138 RESID 617 (Q): H 8.056 8.056 7.670 0.386 RESID 618 (L): N 120.233 120.233 120.397 -0.164 RESID 618 (L): HA 4.184 4.184 4.125 0.059 RESID 618 (L): C 173.723 173.723 179.053 -5.330 RESID 618 (L): CA 57.754 57.754 57.799 -0.045 RESID 618 (L): CB 41.135 41.135 40.845 0.290 RESID 618 (L): H 7.656 7.656 7.797 -0.141 RESID 619 (S): N 111.701 111.701 115.586 -3.885 RESID 619 (S): HA 3.685 3.685 4.104 -0.419 RESID 619 (S): C 173.637 173.637 177.063 -3.426 RESID 619 (S): CA 60.665 60.665 62.122 -1.457 RESID 619 (S): CB 63.231 63.231 63.191 0.040 RESID 619 (S): H 7.506 7.506 7.697 -0.191 RESID 620 (L): N 120.516 120.516 122.948 -2.432 RESID 620 (L): HA 4.006 4.006 3.963 0.043 RESID 620 (L): C 181.061 181.061 178.238 2.823 RESID 620 (L): CA 58.042 58.042 58.232 -0.190 RESID 620 (L): CB 41.536 41.536 41.967 -0.431 RESID 620 (L): H 7.930 7.930 7.698 0.232 RESID 621 (D): N 122.127 122.127 120.069 2.058 RESID 621 (D): HA 4.312 4.312 4.281 0.031 RESID 621 (D): C 171.744 171.744 179.116 -7.372 RESID 621 (D): CA 57.676 57.676 58.043 -0.367 RESID 621 (D): CB 40.301 40.301 40.621 -0.320 RESID 621 (D): H 8.714 8.714 8.388 0.326 RESID 622 (I): N 120.694 120.694 118.173 2.521 RESID 622 (I): HA 3.652 3.652 3.791 -0.139 RESID 622 (I): C 173.704 173.704 177.204 -3.500 RESID 622 (I): CA 65.318 65.318 64.969 0.349 RESID 622 (I): CB 37.012 37.012 38.059 -1.047 RESID 622 (I): H 8.380 8.380 8.228 0.152 RESID 623 (N): N 115.690 115.690 115.903 -0.213 RESID 623 (N): HA 4.423 4.423 4.464 -0.041 RESID 623 (N): C 175.711 175.711 176.401 -0.690 RESID 623 (N): CA 55.665 55.665 55.620 0.045 RESID 623 (N): CB 39.922 39.922 38.901 1.021 RESID 623 (N): H 7.507 7.507 8.034 -0.527 RESID 624 (K): N 116.857 116.857 118.283 -1.426 RESID 624 (K): HA 4.345 4.345 4.189 0.156 RESID 624 (K): C 174.230 174.230 177.328 -3.098 RESID 624 (K): CA 56.340 56.340 57.343 -1.003 RESID 624 (K): CB 33.664 33.664 33.148 0.516 RESID 624 (K): H 7.640 7.640 8.055 -0.415 RESID 625 (L): N 120.598 120.598 121.582 -0.984 RESID 625 (L): HA 4.356 4.356 4.247 0.109 RESID 625 (L): CA 53.334 53.334 54.008 -0.673 RESID 625 (L): CB 41.274 41.274 41.381 -0.107 RESID 625 (L): H 7.364 7.364 7.524 -0.160 RESID 626 (P): HA 4.646 4.646 4.509 0.137 RESID 626 (P): C 172.983 172.983 177.805 -4.822 RESID 626 (P): CA 62.363 62.363 62.299 0.064 RESID 626 (P): CB 32.472 32.472 32.811 -0.339 RESID 627 (G): N 110.913 110.913 109.187 1.726 RESID 627 (G): C 174.242 174.242 176.391 -2.149 RESID 627 (G): CA 48.589 48.589 47.257 1.332 RESID 627 (G): H 8.964 8.964 8.629 0.335 RESID 628 (E): N 119.239 119.239 121.297 -2.058 RESID 628 (E): HA 4.384 4.384 4.046 0.338 RESID 628 (E): C 172.733 172.733 179.255 -6.522 RESID 628 (E): CA 59.310 59.310 60.009 -0.699 RESID 628 (E): CB 28.840 28.840 29.377 -0.537 RESID 628 (E): H 9.493 9.493 8.836 0.657 RESID 629 (K): N 116.420 116.420 117.525 -1.105 RESID 629 (K): HA 4.665 4.665 4.154 0.511 RESID 629 (K): C 172.340 172.340 178.926 -6.586 RESID 629 (K): CA 55.558 55.558 58.175 -2.617 RESID 629 (K): CB 32.589 32.589 32.002 0.587 RESID 629 (K): H 8.017 8.017 7.568 0.449 RESID 630 (L): N 120.446 120.446 120.935 -0.489 RESID 630 (L): HA 4.116 4.116 4.144 -0.028 RESID 630 (L): C 172.942 172.942 178.295 -5.353 RESID 630 (L): CA 57.244 57.244 57.939 -0.695 RESID 630 (L): CB 42.592 42.592 41.862 0.730 RESID 630 (L): H 7.960 7.960 7.485 0.475 RESID 631 (G): N 107.478 107.478 106.510 0.968 RESID 631 (G): C 174.674 174.674 176.186 -1.512 RESID 631 (G): CA 47.719 47.719 47.426 0.293 RESID 631 (G): H 8.126 8.126 8.740 -0.614 RESID 632 (R): N 120.720 120.720 120.743 -0.023 RESID 632 (R): HA 4.024 4.024 3.986 0.038 RESID 632 (R): C 173.548 173.548 178.852 -5.304 RESID 632 (R): CA 57.325 57.325 59.475 -2.150 RESID 632 (R): CB 28.836 28.836 30.199 -1.363 RESID 632 (R): H 7.701 7.701 7.496 0.205 RESID 633 (V): N 118.875 118.875 119.450 -0.575 RESID 633 (V): HA 3.249 3.249 3.647 -0.398 RESID 633 (V): C 174.956 174.956 177.788 -2.832 RESID 633 (V): CA 66.759 66.759 66.716 0.044 RESID 633 (V): CB 30.461 30.461 31.744 -1.283 RESID 633 (V): H 6.956 6.956 7.338 -0.382 RESID 634 (V): N 117.257 117.257 118.631 -1.374 RESID 634 (V): HA 2.943 2.943 3.476 -0.533 RESID 634 (V): C 174.441 174.441 177.689 -3.248 RESID 634 (V): CA 67.280 67.280 67.373 -0.093 RESID 634 (V): CB 31.065 31.065 31.385 -0.320 RESID 634 (V): H 6.967 6.967 8.508 -1.541 RESID 635 (H): N 117.724 117.724 118.187 -0.463 RESID 635 (H): HA 4.263 4.263 4.249 0.014 RESID 635 (H): C 172.614 172.614 177.445 -4.831 RESID 635 (H): CA 59.873 59.873 59.475 0.398 RESID 635 (H): CB 31.137 31.137 30.008 1.129 RESID 635 (H): H 7.643 7.643 7.645 -0.002 RESID 636 (I): N 121.433 121.433 118.947 2.486 RESID 636 (I): HA 3.419 3.419 3.684 -0.265 RESID 636 (I): C 173.995 173.995 178.027 -4.032 RESID 636 (I): CA 66.007 66.007 64.894 1.113 RESID 636 (I): CB 38.107 38.107 38.010 0.097 RESID 636 (I): H 8.468 8.468 7.775 0.693 RESID 637 (I): N 117.186 117.186 119.380 -2.194 RESID 637 (I): HA 3.422 3.422 3.583 -0.161 RESID 637 (I): C 173.876 173.876 178.144 -4.268 RESID 637 (I): CA 65.449 65.449 65.735 -0.286 RESID 637 (I): CB 37.358 37.358 37.786 -0.428 RESID 637 (I): H 7.544 7.544 7.739 -0.195 RESID 638 (Q): N 115.896 115.896 116.585 -0.689 RESID 638 (Q): HA 3.894 3.894 4.079 -0.185 RESID 638 (Q): C 173.121 173.121 176.886 -3.765 RESID 638 (Q): CA 58.915 58.915 58.053 0.862 RESID 638 (Q): CB 28.260 28.260 28.343 -0.083 RESID 638 (Q): H 8.656 8.656 8.434 0.222 RESID 639 (S): N 111.390 111.390 113.979 -2.589 RESID 639 (S): HA 4.151 4.151 4.375 -0.224 RESID 639 (S): C 175.580 175.580 175.947 -0.367 RESID 639 (S): CA 60.556 60.556 59.628 0.928 RESID 639 (S): CB 63.382 63.382 63.369 0.013 RESID 639 (S): H 8.008 8.008 7.865 0.143 RESID 640 (R): N 118.599 118.599 119.567 -0.968 RESID 640 (R): HA 4.371 4.371 4.406 -0.035 RESID 640 (R): C 174.712 174.712 176.433 -1.721 RESID 640 (R): CA 56.354 56.354 55.875 0.479 RESID 640 (R): CB 32.876 32.876 31.516 1.360 RESID 640 (R): H 7.502 7.502 7.472 0.030 RESID 641 (E): N 117.907 117.907 123.047 -5.140 RESID 641 (E): HA 4.881 4.881 4.279 0.602 RESID 641 (E): CA 53.274 53.274 55.513 -2.239 RESID 641 (E): CB 28.751 28.751 29.894 -1.143 RESID 641 (E): H 7.906 7.906 8.031 -0.125 RESID 642 (P): HA 4.429 4.429 4.331 0.098 RESID 642 (P): C 173.467 173.467 177.614 -4.147 RESID 642 (P): CA 64.119 64.119 64.301 -0.182 RESID 642 (P): CB 31.794 31.794 31.690 0.104 RESID 643 (S): N 113.841 113.841 113.576 0.265 RESID 643 (S): HA 4.423 4.423 4.191 0.232 RESID 643 (S): C 176.436 176.436 175.701 0.735 RESID 643 (S): CA 58.929 58.929 60.748 -1.819 RESID 643 (S): CB 63.473 63.473 62.646 0.827 RESID 643 (S): H 8.307 8.307 8.378 -0.071 RESID 644 (L): N 123.432 123.432 121.437 1.995 RESID 644 (L): HA 4.366 4.366 4.017 0.349 RESID 644 (L): C 173.751 173.751 176.840 -3.089 RESID 644 (L): CA 55.360 55.360 56.871 -1.511 RESID 644 (L): CB 41.663 41.663 42.449 -0.786 RESID 644 (L): H 7.990 7.990 7.750 0.240 RESID 645 (K): N 122.030 122.030 116.278 5.752 RESID 645 (K): HA 4.208 4.208 3.912 0.296 RESID 645 (K): C 175.107 175.107 175.076 0.031 RESID 645 (K): CA 57.102 57.102 57.148 -0.046 RESID 645 (K): CB 32.667 32.667 30.540 2.127 RESID 645 (K): H 8.087 8.087 8.316 -0.229 RESID 646 (N): N 119.897 119.897 115.814 4.083 RESID 646 (N): HA 4.863 4.863 4.928 -0.065 RESID 646 (N): C 176.439 176.439 174.947 1.492 RESID 646 (N): CA 52.888 52.888 52.554 0.334 RESID 646 (N): CB 38.910 38.910 41.080 -2.170 RESID 646 (N): H 8.410 8.410 8.156 0.254 RESID 647 (S): N 116.088 116.088 115.438 0.650 RESID 647 (S): HA 4.426 4.426 4.571 -0.145 RESID 647 (S): C 177.489 177.489 173.771 3.718 RESID 647 (S): CA 59.255 59.255 58.598 0.657 RESID 647 (S): CB 63.884 63.884 63.911 -0.027 RESID 647 (S): H 8.169 8.169 8.505 -0.336 RESID 648 (N): N 122.226 122.226 120.160 2.066 RESID 648 (N): HA 5.045 5.045 5.108 -0.063 RESID 648 (N): CA 50.791 50.791 50.413 0.378 RESID 648 (N): CB 39.395 39.395 40.096 -0.701 RESID 648 (N): H 8.508 8.508 7.820 0.688 RESID 649 (P): HA 4.437 4.437 4.363 0.074 RESID 649 (P): C 174.842 174.842 176.641 -1.799 RESID 649 (P): CA 64.200 64.200 64.018 0.182 RESID 649 (P): CB 32.345 32.345 31.877 0.468 RESID 650 (D): N 115.531 115.531 117.250 -1.719 RESID 650 (D): HA 4.799 4.799 4.542 0.257 RESID 650 (D): C 176.762 176.762 175.810 0.952 RESID 650 (D): CA 54.082 54.082 54.599 -0.517 RESID 650 (D): CB 42.074 42.074 40.856 1.218 RESID 650 (D): H 8.152 8.152 8.424 -0.272 RESID 651 (E): N 118.623 118.623 118.952 -0.329 RESID 651 (E): HA 5.426 5.426 4.498 0.928 RESID 651 (E): C 177.397 177.397 174.503 2.894 RESID 651 (E): CA 55.809 55.809 55.793 0.016 RESID 651 (E): CB 33.314 33.314 31.924 1.390 RESID 651 (E): H 7.495 7.495 7.700 -0.205 RESID 652 (I): N 123.206 123.206 123.541 -0.335 RESID 652 (I): HA 4.527 4.527 4.435 0.092 RESID 652 (I): C 177.606 177.606 174.436 3.170 RESID 652 (I): CA 59.728 59.728 60.675 -0.947 RESID 652 (I): CB 40.912 40.912 41.295 -0.383 RESID 652 (I): H 9.112 9.112 8.284 0.828 RESID 653 (E): N 127.136 127.136 127.275 -0.139 RESID 653 (E): HA 4.797 4.797 4.553 0.244 RESID 653 (E): C 176.279 176.279 175.018 1.261 RESID 653 (E): CA 55.445 55.445 55.211 0.234 RESID 653 (E): CB 31.427 31.427 30.286 1.141 RESID 653 (E): H 8.618 8.618 8.589 0.029 RESID 654 (I): N 125.297 125.297 126.949 -1.652 RESID 654 (I): HA 3.901 3.901 4.429 -0.528 RESID 654 (I): C 178.345 178.345 175.463 2.882 RESID 654 (I): CA 60.670 60.670 60.934 -0.264 RESID 654 (I): CB 39.356 39.356 38.390 0.966 RESID 654 (I): H 8.957 8.957 8.436 0.521 RESID 655 (D): N 125.913 125.913 129.175 -3.262 RESID 655 (D): HA 5.236 5.236 4.903 0.333 RESID 655 (D): C 173.152 173.152 176.626 -3.474 RESID 655 (D): CA 51.504 51.504 52.413 -0.909 RESID 655 (D): CB 41.593 41.593 40.578 1.015 RESID 655 (D): H 8.506 8.506 8.552 -0.046 RESID 656 (F): N 122.277 122.277 123.559 -1.282 RESID 656 (F): HA 3.975 3.975 4.182 -0.207 RESID 656 (F): C 174.703 174.703 176.453 -1.750 RESID 656 (F): CA 61.588 61.588 58.754 2.834 RESID 656 (F): CB 38.778 38.778 38.636 0.142 RESID 656 (F): H 9.289 9.289 8.901 0.388 RESID 657 (E): N 114.858 114.858 117.830 -2.972 RESID 657 (E): HA 4.341 4.341 4.177 0.164 RESID 657 (E): C 173.470 173.470 177.646 -4.176 RESID 657 (E): CA 58.309 58.309 58.702 -0.393 RESID 657 (E): CB 30.093 30.093 29.671 0.422 RESID 657 (E): H 8.673 8.673 8.187 0.486 RESID 658 (T): N 106.278 106.278 112.259 -5.981 RESID 658 (T): HA 4.519 4.519 4.427 0.092 RESID 658 (T): C 176.322 176.322 175.031 1.291 RESID 658 (T): CA 61.351 61.351 61.841 -0.490 RESID 658 (T): CB 69.766 69.766 70.127 -0.361 RESID 658 (T): H 7.525 7.525 7.936 -0.411 RESID 659 (L): N 121.640 121.640 123.823 -2.183 RESID 659 (L): HA 4.380 4.380 4.225 0.155 RESID 659 (L): C 174.995 174.995 176.224 -1.229 RESID 659 (L): CA 54.489 54.489 56.099 -1.610 RESID 659 (L): CB 43.383 43.383 42.936 0.447 RESID 659 (L): H 6.672 6.672 8.014 -1.342 RESID 660 (K): N 123.396 123.396 124.370 -0.974 RESID 660 (K): HA 4.457 4.457 4.518 -0.061 RESID 660 (K): CA 55.679 55.679 54.303 1.376 RESID 660 (K): CB 31.727 31.727 32.788 -1.061 RESID 660 (K): H 10.024 10.024 8.354 1.670 RESID 661 (P): HA 4.183 4.183 4.278 -0.095 RESID 661 (P): C 172.798 172.798 178.861 -6.063 RESID 661 (P): CA 66.160 66.160 65.450 0.710 RESID 661 (P): CB 32.020 32.020 31.851 0.169 RESID 662 (S): N 110.281 110.281 113.676 -3.395 RESID 662 (S): HA 4.310 4.310 4.154 0.156 RESID 662 (S): C 173.679 173.679 176.697 -3.018 RESID 662 (S): CA 60.823 60.823 62.241 -1.418 RESID 662 (S): CB 61.735 61.735 62.400 -0.665 RESID 662 (S): H 8.581 8.581 8.517 0.064 RESID 663 (T): N 122.407 122.407 118.250 4.157 RESID 663 (T): HA 3.790 3.790 4.301 -0.511 RESID 663 (T): C 175.149 175.149 176.705 -1.556 RESID 663 (T): CA 65.916 65.916 65.885 0.031 RESID 663 (T): CB 67.230 67.230 68.817 -1.587 RESID 663 (T): H 7.373 7.373 7.907 -0.534 RESID 664 (L): N 120.971 120.971 122.140 -1.169 RESID 664 (L): HA 3.801 3.801 3.726 0.075 RESID 664 (L): C 172.376 172.376 178.598 -6.222 RESID 664 (L): CA 58.590 58.590 58.397 0.193 RESID 664 (L): CB 40.907 40.907 41.643 -0.736 RESID 664 (L): H 8.043 8.043 7.651 0.392 RESID 665 (R): N 115.708 115.708 118.199 -2.491 RESID 665 (R): HA 4.208 4.208 3.925 0.283 RESID 665 (R): C 172.535 172.535 178.379 -5.844 RESID 665 (R): CA 57.483 57.483 59.101 -1.618 RESID 665 (R): CB 28.990 28.990 30.068 -1.078 RESID 665 (R): H 8.357 8.357 8.384 -0.027 RESID 666 (E): N 122.889 122.889 120.025 2.864 RESID 666 (E): HA 4.205 4.205 3.950 0.255 RESID 666 (E): C 181.636 181.636 178.813 2.823 RESID 666 (E): CA 59.678 59.678 59.724 -0.046 RESID 666 (E): CB 28.825 28.825 29.296 -0.470 RESID 666 (E): H 7.921 7.921 7.522 0.399 RESID 667 (L): N 119.805 119.805 118.752 1.053 RESID 667 (L): HA 4.126 4.126 3.945 0.181 RESID 667 (L): C 173.545 173.545 179.053 -5.508 RESID 667 (L): CA 58.106 58.106 57.386 0.720 RESID 667 (L): CB 43.071 43.071 40.471 2.600 RESID 667 (L): H 8.534 8.534 7.614 0.920 RESID 668 (E): N 120.485 120.485 118.935 1.550 RESID 668 (E): HA 3.807 3.807 3.900 -0.093 RESID 668 (E): C 172.719 172.719 179.132 -6.413 RESID 668 (E): CA 59.944 59.944 59.687 0.257 RESID 668 (E): CB 30.176 30.176 29.515 0.661 RESID 668 (E): H 8.697 8.697 7.908 0.789 RESID 669 (R): N 120.405 120.405 118.352 2.053 RESID 669 (R): HA 4.020 4.020 4.140 -0.120 RESID 669 (R): C 172.129 172.129 179.266 -7.137 RESID 669 (R): CA 59.942 59.942 59.165 0.777 RESID 669 (R): CB 30.338 30.338 30.271 0.067 RESID 669 (R): H 8.214 8.214 7.792 0.422 RESID 670 (Y): N 120.203 120.203 119.838 0.365 RESID 670 (Y): HA 4.350 4.350 4.378 -0.028 RESID 670 (Y): C 172.860 172.860 177.677 -4.817 RESID 670 (Y): CA 61.338 61.338 60.590 0.748 RESID 670 (Y): CB 38.272 38.272 38.889 -0.617 RESID 670 (Y): H 8.041 8.041 8.025 0.016 RESID 671 (V): N 121.488 121.488 118.900 2.588 RESID 671 (V): HA 3.144 3.144 3.632 -0.488 RESID 671 (V): C 173.325 173.325 177.820 -4.495 RESID 671 (V): CA 67.488 67.488 66.442 1.046 RESID 671 (V): CB 31.439 31.439 31.791 -0.353 RESID 671 (V): H 9.235 9.235 8.865 0.370 RESID 672 (T): N 115.337 115.337 115.358 -0.021 RESID 672 (T): HA 3.784 3.784 4.439 -0.655 RESID 672 (T): C 174.742 174.742 176.566 -1.824 RESID 672 (T): CA 66.890 66.890 66.263 0.627 RESID 672 (T): CB 68.445 68.445 68.413 0.032 RESID 672 (T): H 8.461 8.461 8.107 0.354 RESID 673 (S): N 116.636 116.636 116.660 -0.024 RESID 673 (S): HA 4.245 4.245 4.261 -0.016 RESID 673 (S): C 175.306 175.306 175.740 -0.434 RESID 673 (S): CA 61.461 61.461 60.950 0.511 RESID 673 (S): CB 62.786 62.786 63.144 -0.358 RESID 673 (S): H 7.573 7.573 7.661 -0.088 RESID 674 (C): N 118.474 118.474 119.438 -0.964 RESID 674 (C): HA 4.181 4.181 4.355 -0.174 RESID 674 (C): C 175.008 175.008 176.548 -1.540 RESID 674 (C): CA 62.201 62.201 60.876 1.325 RESID 674 (C): CB 27.964 27.964 27.972 -0.008 RESID 674 (C): H 7.516 7.516 8.064 -0.548 RESID 675 (L): N 118.335 118.335 120.573 -2.238 RESID 675 (L): HA 4.318 4.318 4.194 0.124 RESID 675 (L): C 174.067 174.067 176.463 -2.396 RESID 675 (L): CA 55.465 55.465 56.223 -0.758 RESID 675 (L): CB 42.618 42.618 42.557 0.061 RESID 675 (L): H 7.687 7.687 7.977 -0.290 RESID 676 (R): N 119.371 119.371 117.048 2.323 RESID 676 (R): HA 4.282 4.282 4.019 0.263 RESID 676 (R): C 175.345 175.345 174.475 0.870 RESID 676 (R): CA 56.452 56.452 57.011 -0.559 RESID 676 (R): CB 30.221 30.221 28.047 2.175 RESID 676 (R): H 7.814 7.814 7.912 -0.098 RESID 677 (K): N 121.697 121.697 114.672 7.025 RESID 677 (K): HA 4.278 4.278 4.426 -0.148 RESID 677 (K): C 174.921 174.921 174.251 0.670 RESID 677 (K): CA 56.387 56.387 55.333 1.054 RESID 677 (K): CB 32.960 32.960 34.571 -1.611 RESID 677 (K): H 8.054 8.054 7.687 0.367 N HA C CA CB H RESID 602 (E): 6.163 0.331 -0.200 -0.769 2.017 0.042 RESID 603 (E): 4.401 -0.104 -1.122 0.664 0.341 0.127 RESID 604 (E): 1.490 -0.129 -1.857 0.966 -0.548 0.278 RESID 605 (D): -5.572 0.029 -1.943 -0.496 -0.597 -0.321 RESID 606 (K): 0.819 -0.068 -1.595 0.508 0.847 0.021 RESID 607 (C): 0.585 -0.160 2.607 -0.600 0.643 0.318 RESID 608 (K): -2.165 0.021 ----- 1.415 0.807 0.097 RESID 609 (P): ----- -0.120 -1.826 0.587 0.027 ----- RESID 610 (M): 0.926 0.061 -0.905 1.937 3.162 0.360 RESID 611 (S): 0.528 0.164 0.396 -0.491 1.221 0.629 RESID 612 (Y): 0.247 -0.209 -3.447 2.384 0.789 0.398 RESID 613 (E): -3.153 -0.262 2.463 -0.529 -0.306 0.662 RESID 614 (E): 2.698 -0.106 -7.042 0.901 1.462 -0.261 RESID 615 (K): 1.386 -0.383 -4.996 0.190 0.818 -0.441 RESID 616 (R): 0.125 -0.658 -5.558 0.178 0.363 -0.095 RESID 617 (Q): -0.141 -0.452 -3.412 -0.071 0.138 0.386 RESID 618 (L): -0.164 0.059 -5.330 -0.045 0.290 -0.141 RESID 619 (S): -3.885 -0.419 -3.426 -1.457 0.040 -0.191 RESID 620 (L): -2.432 0.043 2.823 -0.190 -0.431 0.232 RESID 621 (D): 2.058 0.031 -7.372 -0.367 -0.320 0.326 RESID 622 (I): 2.521 -0.139 -3.500 0.349 -1.047 0.152 RESID 623 (N): -0.213 -0.041 -0.690 0.045 1.021 -0.527 RESID 624 (K): -1.426 0.156 -3.098 -1.003 0.516 -0.415 RESID 625 (L): -0.984 0.109 ----- -0.673 -0.107 -0.160 RESID 626 (P): ----- 0.137 -4.822 0.064 -0.339 ----- RESID 627 (G): 1.726 ----- -2.149 1.332 ----- 0.335 RESID 628 (E): -2.058 0.338 -6.522 -0.699 -0.537 0.657 RESID 629 (K): -1.105 0.511 -6.586 -2.617 0.587 0.449 RESID 630 (L): -0.489 -0.028 -5.353 -0.695 0.730 0.475 RESID 631 (G): 0.968 ----- -1.512 0.293 ----- -0.614 RESID 632 (R): -0.023 0.038 -5.304 -2.150 -1.363 0.205 RESID 633 (V): -0.575 -0.398 -2.832 0.044 -1.283 -0.382 RESID 634 (V): -1.374 -0.533 -3.248 -0.093 -0.320 -1.541 RESID 635 (H): -0.463 0.014 -4.831 0.398 1.129 -0.002 RESID 636 (I): 2.486 -0.265 -4.032 1.113 0.097 0.693 RESID 637 (I): -2.194 -0.161 -4.268 -0.286 -0.428 -0.195 RESID 638 (Q): -0.689 -0.185 -3.765 0.862 -0.083 0.222 RESID 639 (S): -2.589 -0.224 -0.367 0.928 0.013 0.143 RESID 640 (R): -0.968 -0.035 -1.721 0.479 1.360 0.030 RESID 641 (E): -5.140 0.602 ----- -2.239 -1.143 -0.125 RESID 642 (P): ----- 0.098 -4.147 -0.182 0.104 ----- RESID 643 (S): 0.265 0.232 0.735 -1.819 0.827 -0.071 RESID 644 (L): 1.995 0.349 -3.089 -1.511 -0.786 0.240 RESID 645 (K): 5.752 0.296 0.031 -0.046 2.127 -0.229 RESID 646 (N): 4.083 -0.065 1.492 0.334 -2.170 0.254 RESID 647 (S): 0.650 -0.145 3.718 0.657 -0.027 -0.336 RESID 648 (N): 2.066 -0.063 ----- 0.378 -0.701 0.688 RESID 649 (P): ----- 0.074 -1.799 0.182 0.468 ----- RESID 650 (D): -1.719 0.257 0.952 -0.517 1.218 -0.272 RESID 651 (E): -0.329 0.928 2.894 0.016 1.390 -0.205 RESID 652 (I): -0.335 0.092 3.170 -0.947 -0.383 0.828 RESID 653 (E): -0.139 0.244 1.261 0.234 1.141 0.029 RESID 654 (I): -1.652 -0.528 2.882 -0.264 0.966 0.521 RESID 655 (D): -3.262 0.333 -3.474 -0.909 1.015 -0.046 RESID 656 (F): -1.282 -0.207 -1.750 2.834 0.142 0.388 RESID 657 (E): -2.972 0.164 -4.176 -0.393 0.422 0.486 RESID 658 (T): -5.981 0.092 1.291 -0.490 -0.361 -0.411 RESID 659 (L): -2.183 0.155 -1.229 -1.610 0.447 -1.342 RESID 660 (K): -0.974 -0.061 ----- 1.376 -1.061 1.670 RESID 661 (P): ----- -0.095 -6.063 0.710 0.169 ----- RESID 662 (S): -3.395 0.156 -3.018 -1.418 -0.665 0.064 RESID 663 (T): 4.157 -0.511 -1.556 0.031 -1.587 -0.534 RESID 664 (L): -1.169 0.075 -6.222 0.193 -0.736 0.392 RESID 665 (R): -2.491 0.283 -5.844 -1.618 -1.078 -0.027 RESID 666 (E): 2.864 0.255 2.823 -0.046 -0.470 0.399 RESID 667 (L): 1.053 0.181 -5.508 0.720 2.600 0.920 RESID 668 (E): 1.550 -0.093 -6.413 0.257 0.661 0.789 RESID 669 (R): 2.053 -0.120 -7.137 0.777 0.067 0.422 RESID 670 (Y): 0.365 -0.028 -4.817 0.748 -0.617 0.016 RESID 671 (V): 2.588 -0.488 -4.495 1.046 -0.353 0.370 RESID 672 (T): -0.021 -0.655 -1.824 0.627 0.032 0.354 RESID 673 (S): -0.024 -0.016 -0.434 0.511 -0.358 -0.088 RESID 674 (C): -0.964 -0.174 -1.540 1.325 -0.008 -0.548 RESID 675 (L): -2.238 0.124 -2.396 -0.758 0.061 -0.290 RESID 676 (R): 2.323 0.263 0.870 -0.559 2.175 -0.098 RESID 677 (K): 7.025 -0.148 0.670 1.054 -1.611 0.367 DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 72 Average Difference: 0.003 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 77 Average Difference: 0.002 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 3.677 ppm Count: 72 Average Difference: 2.195 +/- 2.971 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 77 Average Difference: -0.002 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 75 Average Difference: -0.163 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 72 Average Difference: -0.090 +/- 0.483 ppm