For BMRB entry 18183: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 123.810 -0.264 RESID 660 (R): HA 4.576 4.576 4.769 -0.193 RESID 660 (R): CA 53.850 53.850 54.219 -0.369 RESID 660 (R): CB 30.347 30.347 30.790 -0.443 RESID 660 (R): H 8.258 8.258 8.517 -0.259 RESID 662 (P): HA 4.356 4.356 4.382 -0.026 RESID 662 (P): C 177.047 177.047 176.726 0.321 RESID 662 (P): CA 63.221 63.221 62.942 0.279 RESID 662 (P): CB 31.975 31.975 31.936 0.040 RESID 663 (S): N 116.108 116.108 112.841 3.267 RESID 663 (S): HA 4.335 4.335 4.200 0.135 RESID 663 (S): C 174.708 174.708 173.698 1.010 RESID 663 (S): CA 58.639 58.639 59.976 -1.337 RESID 663 (S): CB 63.849 63.849 61.901 1.948 RESID 663 (S): H 8.385 8.385 8.540 -0.155 RESID 664 (R): N 122.132 122.132 116.177 5.955 RESID 664 (R): HA 4.319 4.319 4.577 -0.258 RESID 664 (R): C 175.951 175.951 174.235 1.716 RESID 664 (R): CA 55.931 55.931 55.177 0.754 RESID 664 (R): CB 30.832 30.832 31.403 -0.571 RESID 664 (R): H 8.347 8.347 7.594 0.753 RESID 665 (E): N 122.268 122.268 119.087 3.181 RESID 665 (E): HA 4.262 4.262 4.726 -0.464 RESID 665 (E): C 175.809 175.809 175.399 0.410 RESID 665 (E): CA 56.170 56.170 55.256 0.914 RESID 665 (E): CB 29.908 29.908 31.553 -1.645 RESID 665 (E): H 8.336 8.336 8.439 -0.103 RESID 666 (I): N 123.984 123.984 122.045 1.939 RESID 666 (I): HA 3.780 3.780 4.075 -0.295 RESID 666 (I): C 174.325 174.325 175.669 -1.344 RESID 666 (I): CA 60.809 60.809 60.440 0.369 RESID 666 (I): CB 39.233 39.233 38.663 0.570 RESID 666 (I): H 7.920 7.920 8.289 -0.369 RESID 667 (D): N 124.228 124.228 127.669 -3.441 RESID 667 (D): HA 4.568 4.568 4.547 0.021 RESID 667 (D): C 177.001 177.001 176.278 0.723 RESID 667 (D): CA 51.991 51.991 54.312 -2.321 RESID 667 (D): CB 40.310 40.310 39.056 1.254 RESID 667 (D): H 8.072 8.072 8.661 -0.589 RESID 668 (Y): N 125.329 125.329 120.821 4.508 RESID 668 (Y): HA 4.128 4.128 4.203 -0.075 RESID 668 (Y): C 175.901 175.901 176.967 -1.066 RESID 668 (Y): CA 60.557 60.557 60.762 -0.205 RESID 668 (Y): CB 36.166 36.166 37.383 -1.217 RESID 668 (Y): H 8.493 8.493 7.677 0.816 RESID 669 (T): N 108.533 108.533 112.303 -3.770 RESID 669 (T): HA 4.082 4.082 3.897 0.185 RESID 669 (T): C 175.170 175.170 175.341 -0.171 RESID 669 (T): CA 64.701 64.701 64.242 0.459 RESID 669 (T): CB 68.924 68.924 67.809 1.115 RESID 669 (T): H 7.948 7.948 7.824 0.124 RESID 670 (A): N 121.252 121.252 123.527 -2.275 RESID 670 (A): HA 4.023 4.023 4.000 0.023 RESID 670 (A): C 177.747 177.747 177.724 0.023 RESID 670 (A): CA 52.499 52.499 52.933 -0.434 RESID 670 (A): CB 19.227 19.227 18.541 0.686 RESID 670 (A): H 7.366 7.366 7.150 0.216 RESID 671 (Y): N 117.895 117.895 117.491 0.404 RESID 671 (Y): HA 4.252 4.252 4.102 0.150 RESID 671 (Y): C 176.545 176.545 176.182 0.363 RESID 671 (Y): CA 56.472 56.472 56.308 0.164 RESID 671 (Y): CB 36.559 36.559 37.064 -0.505 RESID 671 (Y): H 7.490 7.490 7.086 0.404 RESID 672 (P): HA 4.300 4.300 4.204 0.096 RESID 672 (P): C 173.638 173.638 175.672 -2.034 RESID 672 (P): CA 63.751 63.751 64.130 -0.379 RESID 672 (P): CB 31.244 31.244 32.208 -0.964 RESID 673 (W): N 109.940 109.940 113.475 -3.535 RESID 673 (W): HA 4.706 4.706 4.811 -0.105 RESID 673 (W): C 175.471 175.471 174.687 0.784 RESID 673 (W): CA 52.850 52.850 54.918 -2.068 RESID 673 (W): CB 32.436 32.436 28.442 3.994 RESID 673 (W): H 6.184 6.184 6.844 -0.660 RESID 674 (F): N 123.228 123.228 123.053 0.175 RESID 674 (F): HA 5.101 5.101 5.258 -0.157 RESID 674 (F): C 174.684 174.684 173.667 1.017 RESID 674 (F): CA 59.566 59.566 56.853 2.713 RESID 674 (F): CB 39.968 39.968 41.909 -1.941 RESID 674 (F): H 7.585 7.585 7.579 0.006 RESID 675 (A): N 130.573 130.573 129.987 0.586 RESID 675 (A): HA 4.842 4.842 4.955 -0.113 RESID 675 (A): C 177.161 177.161 175.985 1.176 RESID 675 (A): CA 51.168 51.168 50.527 0.641 RESID 675 (A): CB 21.968 21.968 20.196 1.772 RESID 675 (A): H 9.004 9.004 8.572 0.432 RESID 676 (G): C 174.000 174.000 174.477 -0.477 RESID 676 (G): CA 46.490 46.490 44.717 1.773 RESID 677 (N): N 124.182 124.182 121.186 2.996 RESID 677 (N): HA 5.006 5.006 4.378 0.628 RESID 677 (N): C 174.916 174.916 173.802 1.114 RESID 677 (N): CA 52.605 52.605 54.095 -1.490 RESID 677 (N): CB 37.065 37.065 38.218 -1.153 RESID 677 (N): H 8.657 8.657 8.471 0.186 RESID 678 (M): N 122.806 122.806 119.846 2.960 RESID 678 (M): HA 4.173 4.173 4.726 -0.553 RESID 678 (M): C 175.317 175.317 175.836 -0.519 RESID 678 (M): CA 56.274 56.274 54.318 1.956 RESID 678 (M): CB 35.581 35.581 34.961 0.620 RESID 678 (M): H 7.158 7.158 7.906 -0.748 RESID 679 (E): N 124.655 124.655 122.713 1.942 RESID 679 (E): HA 4.201 4.201 4.475 -0.274 RESID 679 (E): C 178.105 178.105 176.997 1.108 RESID 679 (E): CA 56.016 56.016 55.503 0.513 RESID 679 (E): CB 30.890 30.890 31.134 -0.244 RESID 679 (E): H 8.687 8.687 8.647 0.040 RESID 680 (R): N 125.764 125.764 122.374 3.390 RESID 680 (R): HA 3.280 3.280 4.025 -0.745 RESID 680 (R): C 177.559 177.559 178.454 -0.895 RESID 680 (R): CA 61.054 61.054 60.060 0.994 RESID 680 (R): CB 29.868 29.868 30.182 -0.314 RESID 680 (R): H 9.191 9.191 8.765 0.426 RESID 681 (Q): N 118.109 118.109 118.365 -0.256 RESID 681 (Q): HA 3.993 3.993 4.169 -0.176 RESID 681 (Q): C 178.252 178.252 178.308 -0.056 RESID 681 (Q): CA 59.599 59.599 58.961 0.638 RESID 681 (Q): CB 27.765 27.765 27.712 0.053 RESID 681 (Q): H 9.085 9.085 8.556 0.529 RESID 682 (Q): N 118.128 118.128 117.423 0.705 RESID 682 (Q): HA 4.051 4.051 4.059 -0.008 RESID 682 (Q): C 178.328 178.328 178.578 -0.250 RESID 682 (Q): CA 58.765 58.765 59.229 -0.464 RESID 682 (Q): CB 28.232 28.232 28.448 -0.216 RESID 682 (Q): H 7.287 7.287 8.557 -1.270 RESID 683 (T): N 116.436 116.436 116.418 0.018 RESID 683 (T): HA 3.641 3.641 3.850 -0.209 RESID 683 (T): CA 67.504 67.504 67.369 0.135 RESID 683 (T): CB 67.667 67.667 68.429 -0.762 RESID 683 (T): H 7.813 7.813 7.991 -0.178 RESID 684 (D): N 123.084 123.084 120.828 2.256 RESID 684 (D): HA 4.228 4.228 4.393 -0.165 RESID 684 (D): C 178.426 178.426 177.284 1.142 RESID 684 (D): CA 58.020 58.020 57.238 0.782 RESID 684 (D): CB 39.826 39.826 41.149 -1.323 RESID 684 (D): H 8.384 8.384 7.581 0.803 RESID 685 (N): N 116.068 116.068 117.287 -1.219 RESID 685 (N): HA 4.319 4.319 4.554 -0.235 RESID 685 (N): C 177.207 177.207 177.965 -0.758 RESID 685 (N): CA 55.747 55.747 55.017 0.730 RESID 685 (N): CB 38.197 38.197 38.480 -0.283 RESID 685 (N): H 7.667 7.667 7.853 -0.186 RESID 686 (L): N 120.906 120.906 120.129 0.777 RESID 686 (L): HA 4.169 4.169 4.212 -0.043 RESID 686 (L): C 179.394 179.394 177.955 1.439 RESID 686 (L): CA 57.821 57.821 57.304 0.517 RESID 686 (L): CB 42.692 42.692 42.095 0.597 RESID 686 (L): H 7.993 7.993 7.805 0.188 RESID 687 (L): N 114.941 114.941 113.195 1.746 RESID 687 (L): HA 4.051 4.051 4.590 -0.539 RESID 687 (L): C 178.742 178.742 176.319 2.423 RESID 687 (L): CA 56.437 56.437 54.180 2.257 RESID 687 (L): CB 42.842 42.842 40.991 1.851 RESID 687 (L): H 8.166 8.166 7.544 0.622 RESID 688 (K): N 118.446 118.446 117.517 0.929 RESID 688 (K): HA 3.713 3.713 4.138 -0.425 RESID 688 (K): C 177.260 177.260 177.537 -0.277 RESID 688 (K): CA 60.478 60.478 58.253 2.225 RESID 688 (K): CB 32.084 32.084 32.360 -0.276 RESID 688 (K): H 7.635 7.635 7.496 0.139 RESID 689 (S): N 111.039 111.039 112.975 -1.936 RESID 689 (S): HA 4.417 4.417 4.500 -0.083 RESID 689 (S): C 174.495 174.495 174.703 -0.208 RESID 689 (S): CA 58.387 58.387 58.044 0.343 RESID 689 (S): CB 63.281 63.281 63.824 -0.543 RESID 689 (S): H 7.709 7.709 8.085 -0.376 RESID 690 (H): N 120.253 120.253 121.214 -0.961 RESID 690 (H): HA 4.576 4.576 4.534 0.042 RESID 690 (H): C 173.913 173.913 174.756 -0.843 RESID 690 (H): CA 56.076 56.076 57.360 -1.284 RESID 690 (H): CB 31.853 31.853 30.800 1.053 RESID 690 (H): H 7.647 7.647 8.078 -0.431 RESID 691 (A): N 120.403 120.403 124.032 -3.629 RESID 691 (A): HA 4.278 4.278 4.637 -0.359 RESID 691 (A): C 179.503 179.503 176.949 2.554 RESID 691 (A): CA 51.718 51.718 51.373 0.345 RESID 691 (A): CB 20.269 20.269 20.802 -0.533 RESID 691 (A): H 8.452 8.452 8.745 -0.293 RESID 692 (S): N 117.464 117.464 116.009 1.455 RESID 692 (S): HA 4.047 4.047 4.571 -0.524 RESID 692 (S): C 175.307 175.307 174.727 0.580 RESID 692 (S): CA 60.434 60.434 59.361 1.073 RESID 692 (S): CB 63.132 63.132 61.117 2.015 RESID 692 (S): H 9.002 9.002 8.810 0.192 RESID 693 (G): N 113.364 113.364 110.670 2.694 RESID 693 (G): C 174.739 174.739 172.627 2.112 RESID 693 (G): CA 44.850 44.850 45.791 -0.941 RESID 693 (G): H 9.873 9.873 8.529 1.344 RESID 694 (T): N 120.932 120.932 118.775 2.157 RESID 694 (T): HA 5.923 5.923 5.725 0.198 RESID 694 (T): C 173.253 173.253 173.358 -0.105 RESID 694 (T): CA 63.429 63.429 60.720 2.709 RESID 694 (T): CB 68.091 68.091 70.260 -2.169 RESID 694 (T): H 8.240 8.240 7.517 0.723 RESID 695 (Y): N 123.567 123.567 124.471 -0.904 RESID 695 (Y): HA 5.976 5.976 4.997 0.979 RESID 695 (Y): C 171.737 171.737 173.003 -1.266 RESID 695 (Y): CA 55.235 55.235 54.903 0.332 RESID 695 (Y): CB 44.289 44.289 40.907 3.382 RESID 695 (Y): H 8.765 8.765 8.591 0.174 RESID 696 (L): N 115.294 115.294 117.907 -2.613 RESID 696 (L): HA 5.103 5.103 5.169 -0.066 RESID 696 (L): C 174.368 174.368 174.651 -0.283 RESID 696 (L): CA 53.832 53.832 54.496 -0.664 RESID 696 (L): CB 46.294 46.294 45.627 0.667 RESID 696 (L): H 9.008 9.008 7.945 1.063 RESID 697 (I): N 122.087 122.087 122.092 -0.005 RESID 697 (I): HA 5.293 5.293 4.691 0.602 RESID 697 (I): C 173.625 173.625 175.245 -1.620 RESID 697 (I): CA 59.806 59.806 60.234 -0.428 RESID 697 (I): CB 38.766 38.766 39.527 -0.761 RESID 697 (I): H 9.276 9.276 8.699 0.577 RESID 698 (R): N 123.307 123.307 125.640 -2.333 RESID 698 (R): HA 5.144 5.144 5.194 -0.050 RESID 698 (R): C 173.789 173.789 175.777 -1.988 RESID 698 (R): CA 52.171 52.171 54.013 -1.842 RESID 698 (R): CB 33.426 33.426 33.006 0.420 RESID 698 (R): H 9.032 9.032 8.672 0.360 RESID 699 (E): N 122.502 122.502 120.393 2.109 RESID 699 (E): HA 4.991 4.991 4.716 0.275 RESID 699 (E): C 175.788 175.788 174.349 1.439 RESID 699 (E): CA 54.839 54.839 55.969 -1.130 RESID 699 (E): CB 32.923 32.923 32.286 0.637 RESID 699 (E): H 8.453 8.453 8.471 -0.018 RESID 700 (R): N 125.039 125.039 125.927 -0.888 RESID 700 (R): HA 4.654 4.654 4.752 -0.098 RESID 700 (R): H 8.844 8.844 8.260 0.584 RESID 701 (P): HA 4.215 4.215 4.413 -0.198 RESID 701 (P): C 176.485 176.485 175.312 1.173 RESID 701 (P): CA 64.030 64.030 63.002 1.028 RESID 701 (P): CB 31.450 31.450 30.981 0.469 RESID 702 (A): N 120.718 120.718 127.745 -7.027 RESID 702 (A): HA 4.243 4.243 4.609 -0.366 RESID 702 (A): C 176.924 176.924 177.695 -0.771 RESID 702 (A): CA 52.068 52.068 51.276 0.792 RESID 702 (A): CB 19.427 19.427 21.514 -2.087 RESID 702 (A): H 8.217 8.217 7.688 0.529 RESID 703 (E): N 118.107 118.107 121.749 -3.642 RESID 703 (E): HA 4.305 4.305 4.124 0.181 RESID 703 (E): C 176.308 176.308 177.332 -1.024 RESID 703 (E): H 7.638 7.638 8.959 -1.321 RESID 704 (A): N 122.161 122.161 122.356 -0.195 RESID 704 (A): HA 4.135 4.135 4.374 -0.239 RESID 704 (A): C 178.439 178.439 177.958 0.481 RESID 704 (A): H 8.596 8.596 7.662 0.934 RESID 705 (E): HA 4.646 4.646 4.382 0.264 RESID 705 (E): C 175.340 175.340 176.006 -0.666 RESID 705 (E): H 7.642 7.642 8.413 -0.771 RESID 706 (R): N 122.871 122.871 124.020 -1.149 RESID 706 (R): HA 4.640 4.640 4.062 0.578 RESID 706 (R): C 175.645 175.645 175.578 0.067 RESID 706 (R): H 8.163 8.163 8.430 -0.267 RESID 707 (F): N 113.719 113.719 113.532 0.187 RESID 707 (F): HA 5.784 5.784 4.681 1.103 RESID 707 (F): C 174.536 174.536 173.903 0.633 RESID 707 (F): H 8.370 8.370 7.593 0.777 RESID 708 (A): N 119.650 119.650 121.690 -2.040 RESID 708 (A): HA 5.120 5.120 4.963 0.157 RESID 708 (A): C 175.964 175.964 175.213 0.751 RESID 708 (A): CA 51.013 51.013 50.335 0.678 RESID 708 (A): CB 21.880 21.880 22.778 -0.898 RESID 708 (A): H 8.868 8.868 8.232 0.636 RESID 709 (I): N 121.077 121.077 118.512 2.565 RESID 709 (I): HA 4.647 4.647 4.650 -0.003 RESID 709 (I): C 175.049 175.049 175.015 0.034 RESID 709 (I): CA 60.499 60.499 60.146 0.353 RESID 709 (I): CB 39.996 39.996 42.134 -2.138 RESID 709 (I): H 9.130 9.130 8.350 0.780 RESID 710 (S): N 125.122 125.122 119.358 5.764 RESID 710 (S): HA 5.454 5.454 5.098 0.356 RESID 710 (S): C 172.024 172.024 172.964 -0.940 RESID 710 (S): CA 57.614 57.614 57.659 -0.045 RESID 710 (S): CB 64.989 64.989 64.674 0.315 RESID 710 (S): H 9.204 9.204 8.607 0.597 RESID 711 (I): N 121.512 121.512 125.053 -3.541 RESID 711 (I): HA 5.139 5.139 4.988 0.151 RESID 711 (I): C 173.093 173.093 173.666 -0.573 RESID 711 (I): CA 57.633 57.633 58.680 -1.047 RESID 711 (I): CB 42.823 42.823 42.351 0.472 RESID 711 (I): H 8.825 8.825 8.015 0.810 RESID 712 (K): N 128.814 128.814 123.609 5.205 RESID 712 (K): HA 4.755 4.755 5.318 -0.563 RESID 712 (K): C 174.850 174.850 175.182 -0.332 RESID 712 (K): CA 54.245 54.245 54.490 -0.245 RESID 712 (K): CB 33.334 33.334 35.285 -1.951 RESID 712 (K): H 8.863 8.863 8.330 0.533 RESID 713 (F): N 130.119 130.119 125.025 5.094 RESID 713 (F): HA 4.868 4.868 4.662 0.206 RESID 713 (F): C 174.223 174.223 173.973 0.250 RESID 713 (F): CA 58.149 58.149 57.910 0.239 RESID 713 (F): CB 41.602 41.602 43.246 -1.644 RESID 713 (F): H 9.373 9.373 9.035 0.338 RESID 714 (N): N 125.766 125.766 123.774 1.992 RESID 714 (N): HA 3.898 3.898 4.154 -0.256 RESID 714 (N): C 173.945 173.945 174.105 -0.160 RESID 714 (N): CA 55.006 55.006 53.777 1.229 RESID 714 (N): CB 35.962 35.962 37.671 -1.709 RESID 714 (N): H 8.364 8.364 8.514 -0.150 RESID 715 (D): N 117.708 117.708 114.570 3.138 RESID 715 (D): HA 4.551 4.551 4.233 0.318 RESID 715 (D): C 174.766 174.766 174.814 -0.048 RESID 715 (D): CA 55.045 55.045 55.973 -0.928 RESID 715 (D): CB 40.577 40.577 40.380 0.197 RESID 715 (D): H 8.536 8.536 8.366 0.170 RESID 716 (E): N 118.715 118.715 115.359 3.356 RESID 716 (E): HA 4.665 4.665 4.620 0.045 RESID 716 (E): C 173.786 173.786 174.622 -0.836 RESID 716 (E): CA 54.942 54.942 54.903 0.039 RESID 716 (E): CB 34.163 34.163 34.418 -0.255 RESID 716 (E): H 7.873 7.873 7.611 0.262 RESID 717 (V): N 120.798 120.798 123.585 -2.787 RESID 717 (V): HA 4.373 4.373 4.602 -0.229 RESID 717 (V): C 175.325 175.325 175.592 -0.267 RESID 717 (V): CA 61.939 61.939 61.831 0.108 RESID 717 (V): CB 32.017 32.017 31.918 0.099 RESID 717 (V): H 8.473 8.473 8.671 -0.198 RESID 718 (K): N 127.136 127.136 127.642 -0.506 RESID 718 (K): HA 4.431 4.431 4.629 -0.198 RESID 718 (K): C 174.439 174.439 174.637 -0.198 RESID 718 (K): CA 52.809 52.809 54.552 -1.743 RESID 718 (K): CB 33.105 33.105 34.621 -1.516 RESID 718 (K): H 8.903 8.903 8.420 0.483 RESID 719 (H): N 119.956 119.956 118.798 1.158 RESID 719 (H): HA 5.223 5.223 5.211 0.012 RESID 719 (H): C 175.173 175.173 174.433 0.740 RESID 719 (H): CA 55.160 55.160 54.888 0.272 RESID 719 (H): CB 32.882 32.882 32.193 0.689 RESID 719 (H): H 8.422 8.422 8.472 -0.050 RESID 720 (I): N 126.629 126.629 124.781 1.848 RESID 720 (I): HA 4.136 4.136 4.410 -0.274 RESID 720 (I): C 175.372 175.372 175.435 -0.063 RESID 720 (I): CA 59.976 59.976 59.116 0.860 RESID 720 (I): CB 41.028 41.028 39.482 1.546 RESID 720 (I): H 9.646 9.646 8.934 0.712 RESID 721 (K): N 127.276 127.276 124.583 2.693 RESID 721 (K): HA 4.227 4.227 4.530 -0.303 RESID 721 (K): C 174.877 174.877 175.365 -0.488 RESID 721 (K): CA 57.540 57.540 55.759 1.781 RESID 721 (K): CB 33.049 33.049 33.653 -0.604 RESID 721 (K): H 8.741 8.741 8.614 0.127 RESID 722 (V): N 123.343 123.343 124.780 -1.437 RESID 722 (V): HA 4.173 4.173 4.467 -0.294 RESID 722 (V): C 174.522 174.522 174.447 0.075 RESID 722 (V): CA 61.495 61.495 60.943 0.552 RESID 722 (V): CB 30.392 30.392 33.227 -2.835 RESID 722 (V): H 8.166 8.166 8.074 0.092 RESID 723 (V): N 127.934 127.934 125.444 2.490 RESID 723 (V): HA 4.146 4.146 4.385 -0.239 RESID 723 (V): C 174.212 174.212 174.803 -0.591 RESID 723 (V): CA 61.751 61.751 59.927 1.824 RESID 723 (V): CB 33.279 33.279 33.939 -0.660 RESID 723 (V): H 8.469 8.469 7.758 0.711 RESID 724 (E): N 125.632 125.632 126.366 -0.734 RESID 724 (E): HA 5.156 5.156 5.340 -0.184 RESID 724 (E): C 175.573 175.573 175.358 0.215 RESID 724 (E): CA 54.557 54.557 54.963 -0.406 RESID 724 (E): CB 32.441 32.441 32.449 -0.008 RESID 724 (E): H 8.518 8.518 8.627 -0.109 RESID 725 (K): N 125.857 125.857 125.802 0.055 RESID 725 (K): HA 4.452 4.452 4.523 -0.071 RESID 725 (K): C 175.624 175.624 175.175 0.449 RESID 725 (K): CA 56.254 56.254 56.534 -0.280 RESID 725 (K): CB 35.041 35.041 35.504 -0.463 RESID 725 (K): H 8.671 8.671 8.690 -0.019 RESID 726 (D): N 127.302 127.302 121.229 6.073 RESID 726 (D): HA 4.191 4.191 4.372 -0.181 RESID 726 (D): C 174.291 174.291 175.476 -1.185 RESID 726 (D): CA 56.022 56.022 55.699 0.323 RESID 726 (D): CB 39.391 39.391 39.899 -0.508 RESID 726 (D): H 9.485 9.485 9.003 0.482 RESID 727 (N): N 110.250 110.250 113.719 -3.469 RESID 727 (N): HA 4.223 4.223 4.443 -0.220 RESID 727 (N): C 173.825 173.825 173.526 0.299 RESID 727 (N): CA 54.672 54.672 54.692 -0.020 RESID 727 (N): CB 37.344 37.344 38.315 -0.970 RESID 727 (N): H 8.344 8.344 8.754 -0.409 RESID 728 (W): N 119.098 119.098 116.172 2.926 RESID 728 (W): HA 5.316 5.316 5.266 0.050 RESID 728 (W): C 174.989 174.989 174.899 0.090 RESID 728 (W): CA 56.712 56.712 56.632 0.080 RESID 728 (W): CB 33.343 33.343 33.012 0.331 RESID 728 (W): H 8.050 8.050 7.848 0.202 RESID 729 (I): N 121.706 121.706 119.959 1.747 RESID 729 (I): HA 5.512 5.512 5.369 0.143 RESID 729 (I): C 175.265 175.265 173.650 1.615 RESID 729 (I): CA 58.794 58.794 60.244 -1.450 RESID 729 (I): CB 41.091 41.091 41.808 -0.717 RESID 729 (I): H 9.298 9.298 9.489 -0.191 RESID 730 (H): N 121.063 121.063 122.726 -1.663 RESID 730 (H): HA 5.151 5.151 5.219 -0.068 RESID 730 (H): C 173.774 173.774 174.599 -0.825 RESID 730 (H): CA 56.519 56.519 55.730 0.789 RESID 730 (H): CB 32.509 32.509 31.662 0.847 RESID 730 (H): H 9.024 9.024 8.669 0.355 RESID 731 (I): N 112.363 112.363 117.192 -4.829 RESID 731 (I): HA 4.896 4.896 4.406 0.490 RESID 731 (I): CA 62.302 62.302 62.625 -0.323 RESID 731 (I): CB 39.387 39.387 38.604 0.783 RESID 731 (I): H 9.425 9.425 8.799 0.626 RESID 732 (T): N 117.292 117.292 112.455 4.837 RESID 732 (T): HA 4.679 4.679 4.606 0.073 RESID 732 (T): C 173.467 173.467 173.697 -0.230 RESID 732 (T): CA 59.795 59.795 60.686 -0.891 RESID 732 (T): CB 69.896 69.896 71.394 -1.498 RESID 732 (T): H 8.421 8.421 7.723 0.698 RESID 733 (E): N 123.689 123.689 120.063 3.626 RESID 733 (E): HA 2.974 2.974 4.361 -1.387 RESID 733 (E): C 175.819 175.819 176.642 -0.823 RESID 733 (E): CA 58.898 58.898 57.078 1.819 RESID 733 (E): CB 28.991 28.991 29.406 -0.415 RESID 733 (E): H 8.615 8.615 8.805 -0.190 RESID 734 (A): N 117.705 117.705 122.664 -4.959 RESID 734 (A): HA 3.912 3.912 4.350 -0.438 RESID 734 (A): C 177.024 177.024 177.482 -0.458 RESID 734 (A): CA 53.262 53.262 52.640 0.622 RESID 734 (A): CB 19.797 19.797 19.785 0.012 RESID 734 (A): H 7.654 7.654 8.214 -0.560 RESID 735 (K): N 119.239 119.239 119.986 -0.747 RESID 735 (K): HA 4.091 4.091 4.202 -0.111 RESID 735 (K): C 172.048 172.048 174.281 -2.233 RESID 735 (K): CA 54.373 54.373 55.631 -1.258 RESID 735 (K): CB 33.343 33.343 33.823 -0.480 RESID 735 (K): H 7.214 7.214 7.984 -0.770 RESID 736 (K): N 123.194 123.194 122.475 0.719 RESID 736 (K): HA 4.737 4.737 4.420 0.317 RESID 736 (K): C 174.901 174.901 175.327 -0.426 RESID 736 (K): CA 54.703 54.703 55.206 -0.503 RESID 736 (K): CB 35.093 35.093 33.691 1.402 RESID 736 (K): H 7.850 7.850 7.912 -0.062 RESID 737 (F): N 117.645 117.645 120.047 -2.402 RESID 737 (F): HA 4.926 4.926 4.694 0.232 RESID 737 (F): C 175.500 175.500 175.282 0.218 RESID 737 (F): CA 56.913 56.913 56.774 0.139 RESID 737 (F): CB 43.468 43.468 42.676 0.792 RESID 737 (F): H 9.079 9.079 8.594 0.485 RESID 738 (D): N 119.264 119.264 119.612 -0.348 RESID 738 (D): HA 4.717 4.717 3.929 0.788 RESID 738 (D): C 176.014 176.014 176.461 -0.447 RESID 738 (D): CA 55.645 55.645 55.637 0.008 RESID 738 (D): CB 41.720 41.720 41.231 0.489 RESID 738 (D): H 9.332 9.332 8.448 0.884 RESID 739 (S): N 108.541 108.541 112.856 -4.315 RESID 739 (S): HA 4.649 4.649 4.739 -0.090 RESID 739 (S): C 173.719 173.719 174.643 -0.924 RESID 739 (S): CA 57.148 57.148 56.822 0.326 RESID 739 (S): CB 66.475 66.475 66.124 0.351 RESID 739 (S): H 7.379 7.379 7.722 -0.343 RESID 740 (L): N 122.926 122.926 123.769 -0.843 RESID 740 (L): HA 3.756 3.756 3.933 -0.177 RESID 740 (L): C 177.267 177.267 177.931 -0.664 RESID 740 (L): CA 57.834 57.834 58.281 -0.447 RESID 740 (L): CB 40.583 40.583 41.725 -1.142 RESID 740 (L): H 8.939 8.939 8.700 0.239 RESID 741 (L): N 116.722 116.722 118.956 -2.234 RESID 741 (L): HA 3.775 3.775 3.878 -0.103 RESID 741 (L): C 177.528 177.528 178.809 -1.281 RESID 741 (L): CA 58.139 58.139 58.362 -0.223 RESID 741 (L): CB 41.677 41.677 41.275 0.402 RESID 741 (L): H 7.814 7.814 7.567 0.247 RESID 742 (E): N 116.747 116.747 118.747 -2.000 RESID 742 (E): HA 3.867 3.867 3.977 -0.110 RESID 742 (E): C 178.282 178.282 178.908 -0.626 RESID 742 (E): CA 59.139 59.139 59.643 -0.504 RESID 742 (E): CB 30.433 30.433 29.183 1.250 RESID 742 (E): H 7.541 7.541 8.164 -0.623 RESID 743 (L): N 122.157 122.157 120.173 1.984 RESID 743 (L): HA 1.963 1.963 1.744 0.219 RESID 743 (L): C 177.315 177.315 177.873 -0.558 RESID 743 (L): CA 58.739 58.739 57.045 1.694 RESID 743 (L): CB 41.715 41.715 41.642 0.073 RESID 743 (L): H 7.076 7.076 7.074 0.002 RESID 744 (V): N 119.754 119.754 118.209 1.545 RESID 744 (V): HA 2.790 2.790 3.425 -0.635 RESID 744 (V): C 177.621 177.621 178.204 -0.583 RESID 744 (V): CA 66.844 66.844 66.773 0.071 RESID 744 (V): CB 30.965 30.965 31.459 -0.494 RESID 744 (V): H 8.116 8.116 7.724 0.392 RESID 745 (E): N 116.169 116.169 119.080 -2.911 RESID 745 (E): HA 3.715 3.715 3.938 -0.223 RESID 745 (E): C 179.560 179.560 178.952 0.608 RESID 745 (E): CA 59.322 59.322 59.170 0.152 RESID 745 (E): CB 29.086 29.086 29.544 -0.458 RESID 745 (E): H 8.168 8.168 8.655 -0.487 RESID 746 (Y): N 120.022 120.022 120.564 -0.542 RESID 746 (Y): HA 4.093 4.093 4.292 -0.199 RESID 746 (Y): C 180.010 180.010 177.477 2.533 RESID 746 (Y): CA 62.594 62.594 61.869 0.725 RESID 746 (Y): CB 38.828 38.828 39.516 -0.688 RESID 746 (Y): H 7.774 7.774 7.594 0.180 RESID 747 (Y): N 118.480 118.480 116.633 1.847 RESID 747 (Y): HA 5.055 5.055 4.819 0.236 RESID 747 (Y): C 175.796 175.796 176.229 -0.433 RESID 747 (Y): CA 61.137 61.137 56.057 5.080 RESID 747 (Y): CB 36.930 36.930 37.112 -0.182 RESID 747 (Y): H 7.782 7.782 7.790 -0.008 RESID 748 (Q): N 118.696 118.696 118.008 0.688 RESID 748 (Q): HA 4.389 4.389 3.531 0.858 RESID 748 (Q): C 177.777 177.777 176.819 0.958 RESID 748 (Q): CA 57.717 57.717 57.974 -0.257 RESID 748 (Q): CB 28.520 28.520 27.697 0.823 RESID 748 (Q): H 7.838 7.838 7.767 0.071 RESID 749 (C): N 111.118 111.118 117.210 -6.092 RESID 749 (C): HA 4.602 4.602 4.191 0.411 RESID 749 (C): C 172.887 172.887 174.450 -1.563 RESID 749 (C): CA 57.434 57.434 58.435 -1.001 RESID 749 (C): CB 29.266 29.266 28.032 1.234 RESID 749 (C): H 7.145 7.145 7.525 -0.380 RESID 750 (H): N 120.227 120.227 118.146 2.081 RESID 750 (H): HA 4.332 4.332 4.672 -0.340 RESID 750 (H): C 171.842 171.842 174.149 -2.307 RESID 750 (H): CA 55.077 55.077 54.397 0.680 RESID 750 (H): CB 29.376 29.376 31.623 -2.247 RESID 750 (H): H 7.470 7.470 7.274 0.196 RESID 751 (S): N 113.120 113.120 115.755 -2.635 RESID 751 (S): HA 3.782 3.782 4.225 -0.443 RESID 751 (S): C 176.653 176.653 175.665 0.988 RESID 751 (S): CA 57.812 57.812 59.284 -1.472 RESID 751 (S): CB 62.783 62.783 63.687 -0.904 RESID 751 (S): H 8.404 8.404 8.798 -0.394 RESID 752 (L): N 127.293 127.293 123.585 3.708 RESID 752 (L): HA 4.069 4.069 4.847 -0.778 RESID 752 (L): C 177.524 177.524 176.896 0.628 RESID 752 (L): CA 57.396 57.396 55.197 2.199 RESID 752 (L): CB 42.487 42.487 41.034 1.453 RESID 752 (L): H 8.553 8.553 8.456 0.097 RESID 753 (K): N 122.249 122.249 118.773 3.476 RESID 753 (K): HA 4.328 4.328 4.484 -0.156 RESID 753 (K): C 176.426 176.426 178.182 -1.756 RESID 753 (K): CA 57.554 57.554 58.660 -1.106 RESID 753 (K): CB 32.174 32.174 31.635 0.539 RESID 753 (K): H 8.303 8.303 8.274 0.029 RESID 754 (E): N 115.401 115.401 118.906 -3.505 RESID 754 (E): HA 4.085 4.085 4.112 -0.027 RESID 754 (E): C 176.838 176.838 177.854 -1.016 RESID 754 (E): CA 58.097 58.097 58.629 -0.532 RESID 754 (E): CB 29.500 29.500 29.367 0.133 RESID 754 (E): H 7.188 7.188 8.489 -1.301 RESID 755 (S): N 113.852 113.852 113.641 0.211 RESID 755 (S): HA 4.402 4.402 4.520 -0.118 RESID 755 (S): C 172.067 172.067 174.660 -2.593 RESID 755 (S): CA 59.448 59.448 60.349 -0.901 RESID 755 (S): CB 65.680 65.680 64.999 0.681 RESID 755 (S): H 7.838 7.838 7.761 0.077 RESID 756 (F): N 121.742 121.742 121.504 0.238 RESID 756 (F): HA 4.570 4.570 4.716 -0.146 RESID 756 (F): C 174.941 174.941 175.473 -0.532 RESID 756 (F): CA 56.748 56.748 56.419 0.329 RESID 756 (F): CB 40.281 40.281 39.133 1.149 RESID 756 (F): H 8.223 8.223 8.466 -0.243 RESID 757 (K): N 122.713 122.713 124.613 -1.900 RESID 757 (K): HA 4.071 4.071 4.209 -0.138 RESID 757 (K): C 176.793 176.793 177.613 -0.820 RESID 757 (K): CA 59.157 59.157 58.941 0.215 RESID 757 (K): CB 32.333 32.333 32.166 0.167 RESID 757 (K): H 8.388 8.388 8.662 -0.274 RESID 758 (Q): N 114.972 114.972 116.347 -1.375 RESID 758 (Q): HA 4.161 4.161 4.321 -0.160 RESID 758 (Q): C 175.591 175.591 175.587 0.004 RESID 758 (Q): CA 56.469 56.469 56.652 -0.183 RESID 758 (Q): CB 27.987 27.987 29.388 -1.401 RESID 758 (Q): H 8.662 8.662 8.301 0.361 RESID 759 (L): N 124.472 124.472 122.226 2.246 RESID 759 (L): HA 3.679 3.679 4.590 -0.911 RESID 759 (L): C 173.228 173.228 174.712 -1.484 RESID 759 (L): CA 52.325 52.325 53.913 -1.588 RESID 759 (L): CB 41.512 41.512 42.772 -1.260 RESID 759 (L): H 7.884 7.884 7.407 0.477 RESID 760 (D): N 119.321 119.321 123.564 -4.243 RESID 760 (D): HA 4.485 4.485 4.767 -0.282 RESID 760 (D): C 173.467 173.467 174.964 -1.497 RESID 760 (D): CA 52.125 52.125 52.237 -0.112 RESID 760 (D): CB 39.028 39.028 40.998 -1.970 RESID 760 (D): H 6.594 6.594 8.530 -1.936 RESID 761 (T): N 117.213 117.213 114.270 2.943 RESID 761 (T): HA 4.643 4.643 4.247 0.396 RESID 761 (T): C 172.158 172.158 173.634 -1.476 RESID 761 (T): CA 60.197 60.197 60.071 0.126 RESID 761 (T): CB 69.046 69.046 69.940 -0.894 RESID 761 (T): H 7.637 7.637 7.361 0.276 RESID 762 (T): N 114.193 114.193 116.023 -1.830 RESID 762 (T): HA 4.569 4.569 4.203 0.366 RESID 762 (T): C 175.698 175.698 174.363 1.335 RESID 762 (T): CA 60.808 60.808 59.050 1.758 RESID 762 (T): CB 70.636 70.636 70.949 -0.313 RESID 762 (T): H 7.284 7.284 7.898 -0.614 RESID 763 (L): N 117.473 117.473 122.392 -4.919 RESID 763 (L): HA 3.463 3.463 3.611 -0.148 RESID 763 (L): C 174.348 174.348 176.325 -1.977 RESID 763 (L): CA 53.982 53.982 55.522 -1.540 RESID 763 (L): CB 35.683 35.683 39.289 -3.606 RESID 763 (L): H 8.093 8.093 8.257 -0.164 RESID 764 (K): N 127.491 127.491 124.771 2.720 RESID 764 (K): HA 3.958 3.958 4.077 -0.119 RESID 764 (K): C 176.734 176.734 176.717 0.017 RESID 764 (K): CA 59.696 59.696 57.219 2.477 RESID 764 (K): CB 35.167 35.167 33.486 1.681 RESID 764 (K): H 7.118 7.118 8.005 -0.887 RESID 765 (Y): N 115.804 115.804 117.460 -1.656 RESID 765 (Y): HA 5.464 5.464 4.880 0.584 RESID 765 (Y): C 172.048 172.048 172.747 -0.699 RESID 765 (Y): CA 52.519 52.519 55.548 -3.029 RESID 765 (Y): CB 40.376 40.376 38.121 2.255 RESID 765 (Y): H 7.848 7.848 8.042 -0.194 RESID 766 (P): HA 3.626 3.626 4.258 -0.632 RESID 766 (P): C 180.469 180.469 176.057 4.412 RESID 767 (Y): N 122.791 122.791 114.126 8.665 RESID 767 (Y): HA 3.784 3.784 4.575 -0.791 RESID 767 (Y): C 174.575 174.575 175.092 -0.517 RESID 767 (Y): CA 60.986 60.986 57.169 3.817 RESID 767 (Y): CB 37.626 37.626 38.195 -0.569 RESID 767 (Y): H 8.306 8.306 8.283 0.023 RESID 768 (K): N 118.817 118.817 117.206 1.611 RESID 768 (K): HA 3.903 3.903 4.177 -0.274 RESID 768 (K): C 176.259 176.259 175.795 0.464 RESID 768 (K): CA 56.595 56.595 56.989 -0.394 RESID 768 (K): CB 32.605 32.605 32.748 -0.143 RESID 768 (K): H 6.785 6.785 7.781 -0.996 RESID 769 (S): N 114.539 114.539 113.074 1.465 RESID 769 (S): HA 4.317 4.317 4.484 -0.167 RESID 769 (S): C 174.092 174.092 172.900 1.192 RESID 769 (S): CA 58.647 58.647 58.576 0.071 RESID 769 (S): CB 63.883 63.883 64.633 -0.750 RESID 769 (S): H 7.765 7.765 7.708 0.057 RESID 770 (R): N 122.458 122.458 120.545 1.913 RESID 770 (R): HA 4.322 4.322 4.612 -0.290 RESID 770 (R): C 175.130 175.130 175.198 -0.068 RESID 770 (R): CA 55.664 55.664 55.967 -0.303 RESID 770 (R): CB 30.880 30.880 31.253 -0.374 RESID 770 (R): H 8.082 8.082 8.104 -0.022 N HA C CA CB H RESID 662 (P): ----- -0.026 0.321 0.279 0.040 ----- RESID 663 (S): 3.267 0.135 1.010 -1.337 1.948 -0.155 RESID 664 (R): 5.955 -0.258 1.716 0.754 -0.571 0.753 RESID 665 (E): 3.181 -0.464 0.410 0.914 -1.645 -0.103 RESID 666 (I): 1.939 -0.295 -1.344 0.369 0.570 -0.369 RESID 667 (D): -3.441 0.021 0.723 -2.321 1.254 -0.589 RESID 668 (Y): 4.508 -0.075 -1.066 -0.205 -1.217 0.816 RESID 669 (T): -3.770 0.185 -0.171 0.459 1.115 0.124 RESID 670 (A): -2.275 0.023 0.023 -0.434 0.686 0.216 RESID 671 (Y): 0.404 0.150 0.363 0.164 -0.505 0.404 RESID 672 (P): ----- 0.096 -2.034 -0.379 -0.964 ----- RESID 673 (W): -3.535 -0.105 0.784 -2.068 3.994 -0.660 RESID 674 (F): 0.175 -0.157 1.017 2.713 -1.941 0.006 RESID 675 (A): 0.586 -0.113 1.176 0.641 1.772 0.432 RESID 676 (G): ----- ----- -0.477 1.773 ----- ----- RESID 677 (N): 2.996 0.628 1.114 -1.490 -1.153 0.186 RESID 678 (M): 2.960 -0.553 -0.519 1.956 0.620 -0.748 RESID 679 (E): 1.942 -0.274 1.108 0.513 -0.244 0.040 RESID 680 (R): 3.390 -0.745 -0.895 0.994 -0.314 0.426 RESID 681 (Q): -0.256 -0.176 -0.056 0.638 0.053 0.529 RESID 682 (Q): 0.705 -0.008 -0.250 -0.464 -0.216 -1.270 RESID 683 (T): 0.018 -0.209 ----- 0.135 -0.762 -0.178 RESID 684 (D): 2.256 -0.165 1.142 0.782 -1.323 0.803 RESID 685 (N): -1.219 -0.235 -0.758 0.730 -0.283 -0.186 RESID 686 (L): 0.777 -0.043 1.439 0.517 0.597 0.188 RESID 687 (L): 1.746 -0.539 2.423 2.257 1.851 0.622 RESID 688 (K): 0.929 -0.425 -0.277 2.225 -0.276 0.139 RESID 689 (S): -1.936 -0.083 -0.208 0.343 -0.543 -0.376 RESID 690 (H): -0.961 0.042 -0.843 -1.284 1.053 -0.431 RESID 691 (A): -3.629 -0.359 2.554 0.345 -0.533 -0.293 RESID 692 (S): 1.455 -0.524 0.580 1.073 2.015 0.192 RESID 693 (G): 2.694 ----- 2.112 -0.941 ----- 1.344 RESID 694 (T): 2.157 0.198 -0.105 2.709 -2.169 0.723 RESID 695 (Y): -0.904 0.979 -1.266 0.332 3.382 0.174 RESID 696 (L): -2.613 -0.066 -0.283 -0.664 0.667 1.063 RESID 697 (I): -0.005 0.602 -1.620 -0.428 -0.761 0.577 RESID 698 (R): -2.333 -0.050 -1.988 -1.842 0.420 0.360 RESID 699 (E): 2.109 0.275 1.439 -1.130 0.637 -0.018 RESID 700 (R): -0.888 -0.098 ----- ----- ----- 0.584 RESID 701 (P): ----- -0.198 1.173 1.028 0.469 ----- RESID 702 (A): -7.027 -0.366 -0.771 0.792 -2.087 0.529 RESID 703 (E): -3.642 0.181 -1.024 ----- ----- -1.321 RESID 704 (A): -0.195 -0.239 0.481 ----- ----- 0.934 RESID 705 (E): ----- 0.264 -0.666 ----- ----- -0.771 RESID 706 (R): -1.149 0.578 0.067 ----- ----- -0.267 RESID 707 (F): 0.187 1.103 0.633 ----- ----- 0.777 RESID 708 (A): -2.040 0.157 0.751 0.678 -0.898 0.636 RESID 709 (I): 2.565 -0.003 0.034 0.353 -2.138 0.780 RESID 710 (S): 5.764 0.356 -0.940 -0.045 0.315 0.597 RESID 711 (I): -3.541 0.151 -0.573 -1.047 0.472 0.810 RESID 712 (K): 5.205 -0.563 -0.332 -0.245 -1.951 0.533 RESID 713 (F): 5.094 0.206 0.250 0.239 -1.644 0.338 RESID 714 (N): 1.992 -0.256 -0.160 1.229 -1.709 -0.150 RESID 715 (D): 3.138 0.318 -0.048 -0.928 0.197 0.170 RESID 716 (E): 3.356 0.045 -0.836 0.039 -0.255 0.262 RESID 717 (V): -2.787 -0.229 -0.267 0.108 0.099 -0.198 RESID 718 (K): -0.506 -0.198 -0.198 -1.743 -1.516 0.483 RESID 719 (H): 1.158 0.012 0.740 0.272 0.689 -0.050 RESID 720 (I): 1.848 -0.274 -0.063 0.860 1.546 0.712 RESID 721 (K): 2.693 -0.303 -0.488 1.781 -0.604 0.127 RESID 722 (V): -1.437 -0.294 0.075 0.552 -2.835 0.092 RESID 723 (V): 2.490 -0.239 -0.591 1.824 -0.660 0.711 RESID 724 (E): -0.734 -0.184 0.215 -0.406 -0.008 -0.109 RESID 725 (K): 0.055 -0.071 0.449 -0.280 -0.463 -0.019 RESID 726 (D): 6.073 -0.181 -1.185 0.323 -0.508 0.482 RESID 727 (N): -3.469 -0.220 0.299 -0.020 -0.970 -0.409 RESID 728 (W): 2.926 0.050 0.090 0.080 0.331 0.202 RESID 729 (I): 1.747 0.143 1.615 -1.450 -0.717 -0.191 RESID 730 (H): -1.663 -0.068 -0.825 0.789 0.847 0.355 RESID 731 (I): -4.829 0.490 ----- -0.323 0.783 0.626 RESID 732 (T): 4.837 0.073 -0.230 -0.891 -1.498 0.698 RESID 733 (E): 3.626 -1.387 -0.823 1.819 -0.415 -0.190 RESID 734 (A): -4.959 -0.438 -0.458 0.622 0.012 -0.560 RESID 735 (K): -0.747 -0.111 -2.233 -1.258 -0.480 -0.770 RESID 736 (K): 0.719 0.317 -0.426 -0.503 1.402 -0.062 RESID 737 (F): -2.402 0.232 0.218 0.139 0.792 0.485 RESID 738 (D): -0.348 0.788 -0.447 0.008 0.489 0.884 RESID 739 (S): -4.315 -0.090 -0.924 0.326 0.351 -0.343 RESID 740 (L): -0.843 -0.177 -0.664 -0.447 -1.142 0.239 RESID 741 (L): -2.234 -0.103 -1.281 -0.223 0.402 0.247 RESID 742 (E): -2.000 -0.110 -0.626 -0.504 1.250 -0.623 RESID 743 (L): 1.984 0.219 -0.558 1.694 0.073 0.002 RESID 744 (V): 1.545 -0.635 -0.583 0.071 -0.494 0.392 RESID 745 (E): -2.911 -0.223 0.608 0.152 -0.458 -0.487 RESID 746 (Y): -0.542 -0.199 2.533 0.725 -0.688 0.180 RESID 747 (Y): 1.847 0.236 -0.433 5.080 -0.182 -0.008 RESID 748 (Q): 0.688 0.858 0.958 -0.257 0.823 0.071 RESID 749 (C): -6.092 0.411 -1.563 -1.001 1.234 -0.380 RESID 750 (H): 2.081 -0.340 -2.307 0.680 -2.247 0.196 RESID 751 (S): -2.635 -0.443 0.988 -1.472 -0.904 -0.394 RESID 752 (L): 3.708 -0.778 0.628 2.199 1.453 0.097 RESID 753 (K): 3.476 -0.156 -1.756 -1.106 0.539 0.029 RESID 754 (E): -3.505 -0.027 -1.016 -0.532 0.133 -1.301 RESID 755 (S): 0.211 -0.118 -2.593 -0.901 0.681 0.077 RESID 756 (F): 0.238 -0.146 -0.532 0.329 1.149 -0.243 RESID 757 (K): -1.900 -0.138 -0.820 0.215 0.167 -0.274 RESID 758 (Q): -1.375 -0.160 0.004 -0.183 -1.401 0.361 RESID 759 (L): 2.246 -0.911 -1.484 -1.588 -1.260 0.477 RESID 760 (D): -4.243 -0.282 -1.497 -0.112 -1.970 -1.936 RESID 761 (T): 2.943 0.396 -1.476 0.126 -0.894 0.276 RESID 762 (T): -1.830 0.366 1.335 1.758 -0.313 -0.614 RESID 763 (L): -4.919 -0.148 -1.977 -1.540 -3.606 -0.164 RESID 764 (K): 2.720 -0.119 0.017 2.477 1.681 -0.887 RESID 765 (Y): -1.656 0.584 -0.699 -3.029 2.255 -0.194 RESID 766 (P): ----- -0.632 4.412 ----- ----- ----- RESID 767 (Y): 8.665 -0.791 -0.517 3.817 -0.569 0.023 RESID 768 (K): 1.611 -0.274 0.464 -0.394 -0.143 -0.996 RESID 769 (S): 1.465 -0.167 1.192 0.071 -0.750 0.057 RESID 770 (R): 1.913 -0.290 -0.068 -0.303 -0.374 -0.022 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 104 Average Difference: -0.274 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 112 Average Difference: 0.074 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 106 Average Difference: 0.089 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 103 Average Difference: -0.182 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 101 Average Difference: 0.112 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 105 Average Difference: -0.058 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 125.592 -2.046 RESID 660 (R): HA 4.576 4.576 4.610 -0.034 RESID 660 (R): CA 53.850 53.850 54.328 -0.478 RESID 660 (R): CB 30.347 30.347 30.902 -0.555 RESID 660 (R): H 8.258 8.258 8.430 -0.172 RESID 662 (P): HA 4.356 4.356 4.533 -0.177 RESID 662 (P): C 177.047 177.047 176.287 0.760 RESID 662 (P): CA 63.221 63.221 63.592 -0.371 RESID 662 (P): CB 31.975 31.975 32.698 -0.723 RESID 663 (S): N 116.108 116.108 117.261 -1.153 RESID 663 (S): HA 4.335 4.335 4.559 -0.224 RESID 663 (S): C 174.708 174.708 175.211 -0.503 RESID 663 (S): CA 58.639 58.639 58.943 -0.304 RESID 663 (S): CB 63.849 63.849 63.604 0.245 RESID 663 (S): H 8.385 8.385 8.258 0.127 RESID 664 (R): N 122.132 122.132 122.302 -0.170 RESID 664 (R): HA 4.319 4.319 4.561 -0.242 RESID 664 (R): C 175.951 175.951 175.236 0.715 RESID 664 (R): CA 55.931 55.931 56.087 -0.156 RESID 664 (R): CB 30.832 30.832 31.087 -0.255 RESID 664 (R): H 8.347 8.347 7.977 0.370 RESID 665 (E): N 122.268 122.268 118.236 4.032 RESID 665 (E): HA 4.262 4.262 4.385 -0.123 RESID 665 (E): C 175.809 175.809 174.649 1.160 RESID 665 (E): CA 56.170 56.170 56.035 0.135 RESID 665 (E): CB 29.908 29.908 32.000 -2.092 RESID 665 (E): H 8.336 8.336 8.364 -0.028 RESID 666 (I): N 123.984 123.984 121.357 2.627 RESID 666 (I): HA 3.780 3.780 4.156 -0.376 RESID 666 (I): C 174.325 174.325 174.839 -0.514 RESID 666 (I): CA 60.809 60.809 59.922 0.887 RESID 666 (I): CB 39.233 39.233 40.097 -0.864 RESID 666 (I): H 7.920 7.920 8.122 -0.202 RESID 667 (D): N 124.228 124.228 126.358 -2.130 RESID 667 (D): HA 4.568 4.568 4.367 0.201 RESID 667 (D): C 177.001 177.001 176.595 0.406 RESID 667 (D): CA 51.991 51.991 53.395 -1.404 RESID 667 (D): CB 40.310 40.310 38.602 1.708 RESID 667 (D): H 8.072 8.072 8.662 -0.590 RESID 668 (Y): N 125.329 125.329 121.703 3.626 RESID 668 (Y): HA 4.128 4.128 4.098 0.030 RESID 668 (Y): C 175.901 175.901 177.480 -1.579 RESID 668 (Y): CA 60.557 60.557 60.398 0.159 RESID 668 (Y): CB 36.166 36.166 36.874 -0.708 RESID 668 (Y): H 8.493 8.493 7.839 0.654 RESID 669 (T): N 108.533 108.533 111.316 -2.783 RESID 669 (T): HA 4.082 4.082 3.876 0.206 RESID 669 (T): C 175.170 175.170 175.399 -0.229 RESID 669 (T): CA 64.701 64.701 64.480 0.221 RESID 669 (T): CB 68.924 68.924 67.763 1.161 RESID 669 (T): H 7.948 7.948 7.860 0.088 RESID 670 (A): N 121.252 121.252 122.385 -1.133 RESID 670 (A): HA 4.023 4.023 4.084 -0.061 RESID 670 (A): C 177.747 177.747 177.782 -0.035 RESID 670 (A): CA 52.499 52.499 53.104 -0.605 RESID 670 (A): CB 19.227 19.227 18.598 0.629 RESID 670 (A): H 7.366 7.366 7.395 -0.029 RESID 671 (Y): N 117.895 117.895 117.710 0.185 RESID 671 (Y): HA 4.252 4.252 4.154 0.098 RESID 671 (Y): C 176.545 176.545 175.437 1.108 RESID 671 (Y): CA 56.472 56.472 56.343 0.130 RESID 671 (Y): CB 36.559 36.559 37.819 -1.260 RESID 671 (Y): H 7.490 7.490 7.465 0.025 RESID 672 (P): HA 4.300 4.300 4.485 -0.185 RESID 672 (P): C 173.638 173.638 175.805 -2.167 RESID 672 (P): CA 63.751 63.751 63.318 0.433 RESID 672 (P): CB 31.244 31.244 31.884 -0.640 RESID 673 (W): N 109.940 109.940 116.542 -6.602 RESID 673 (W): HA 4.706 4.706 5.090 -0.384 RESID 673 (W): C 175.471 175.471 176.266 -0.795 RESID 673 (W): CA 52.850 52.850 55.308 -2.458 RESID 673 (W): CB 32.436 32.436 29.684 2.752 RESID 673 (W): H 6.184 6.184 7.865 -1.681 RESID 674 (F): N 123.228 123.228 121.886 1.342 RESID 674 (F): HA 5.101 5.101 4.459 0.642 RESID 674 (F): C 174.684 174.684 174.988 -0.304 RESID 674 (F): CA 59.566 59.566 59.957 -0.391 RESID 674 (F): CB 39.968 39.968 40.279 -0.311 RESID 674 (F): H 7.585 7.585 7.711 -0.126 RESID 675 (A): N 130.573 130.573 125.276 5.297 RESID 675 (A): HA 4.842 4.842 4.833 0.009 RESID 675 (A): C 177.161 177.161 176.861 0.300 RESID 675 (A): CA 51.168 51.168 51.970 -0.802 RESID 675 (A): CB 21.968 21.968 21.182 0.786 RESID 675 (A): H 9.004 9.004 8.468 0.536 RESID 676 (G): C 174.000 174.000 173.075 0.925 RESID 676 (G): CA 46.490 46.490 44.621 1.869 RESID 677 (N): N 124.182 124.182 120.490 3.692 RESID 677 (N): HA 5.006 5.006 5.092 -0.086 RESID 677 (N): C 174.916 174.916 175.111 -0.195 RESID 677 (N): CA 52.605 52.605 52.203 0.402 RESID 677 (N): CB 37.065 37.065 37.630 -0.565 RESID 677 (N): H 8.657 8.657 8.548 0.109 RESID 678 (M): N 122.806 122.806 120.142 2.664 RESID 678 (M): HA 4.173 4.173 4.312 -0.139 RESID 678 (M): C 175.317 175.317 176.181 -0.864 RESID 678 (M): CA 56.274 56.274 55.854 0.420 RESID 678 (M): CB 35.581 35.581 33.338 2.243 RESID 678 (M): H 7.158 7.158 7.258 -0.100 RESID 679 (E): N 124.655 124.655 122.356 2.299 RESID 679 (E): HA 4.201 4.201 4.192 0.009 RESID 679 (E): C 178.105 178.105 178.264 -0.159 RESID 679 (E): CA 56.016 56.016 56.884 -0.868 RESID 679 (E): CB 30.890 30.890 30.724 0.166 RESID 679 (E): H 8.687 8.687 8.549 0.138 RESID 680 (R): N 125.764 125.764 121.407 4.357 RESID 680 (R): HA 3.280 3.280 3.891 -0.611 RESID 680 (R): C 177.559 177.559 178.646 -1.087 RESID 680 (R): CA 61.054 61.054 60.222 0.832 RESID 680 (R): CB 29.868 29.868 30.036 -0.168 RESID 680 (R): H 9.191 9.191 8.730 0.461 RESID 681 (Q): N 118.109 118.109 119.467 -1.358 RESID 681 (Q): HA 3.993 3.993 3.971 0.022 RESID 681 (Q): C 178.252 178.252 177.994 0.258 RESID 681 (Q): CA 59.599 59.599 59.790 -0.191 RESID 681 (Q): CB 27.765 27.765 27.906 -0.141 RESID 681 (Q): H 9.085 9.085 8.636 0.449 RESID 682 (Q): N 118.128 118.128 117.281 0.847 RESID 682 (Q): HA 4.051 4.051 4.044 0.007 RESID 682 (Q): C 178.328 178.328 178.749 -0.421 RESID 682 (Q): CA 58.765 58.765 59.414 -0.649 RESID 682 (Q): CB 28.232 28.232 28.296 -0.064 RESID 682 (Q): H 7.287 7.287 8.575 -1.288 RESID 683 (T): N 116.436 116.436 116.748 -0.312 RESID 683 (T): HA 3.641 3.641 3.926 -0.285 RESID 683 (T): CA 67.504 67.504 67.374 0.130 RESID 683 (T): CB 67.667 67.667 68.369 -0.702 RESID 683 (T): H 7.813 7.813 7.860 -0.047 RESID 684 (D): N 123.084 123.084 122.336 0.748 RESID 684 (D): HA 4.228 4.228 4.464 -0.236 RESID 684 (D): C 178.426 178.426 178.585 -0.159 RESID 684 (D): CA 58.020 58.020 57.757 0.263 RESID 684 (D): CB 39.826 39.826 40.682 -0.856 RESID 684 (D): H 8.384 8.384 8.507 -0.123 RESID 685 (N): N 116.068 116.068 118.633 -2.565 RESID 685 (N): HA 4.319 4.319 4.481 -0.162 RESID 685 (N): C 177.207 177.207 178.087 -0.880 RESID 685 (N): CA 55.747 55.747 56.105 -0.358 RESID 685 (N): CB 38.197 38.197 38.578 -0.382 RESID 685 (N): H 7.667 7.667 7.947 -0.280 RESID 686 (L): N 120.906 120.906 122.309 -1.403 RESID 686 (L): HA 4.169 4.169 4.080 0.089 RESID 686 (L): C 179.394 179.394 179.236 0.158 RESID 686 (L): CA 57.821 57.821 57.987 -0.166 RESID 686 (L): CB 42.692 42.692 41.480 1.212 RESID 686 (L): H 7.993 7.993 8.411 -0.418 RESID 687 (L): N 114.941 114.941 117.794 -2.853 RESID 687 (L): HA 4.051 4.051 4.102 -0.051 RESID 687 (L): C 178.742 178.742 178.705 0.037 RESID 687 (L): CA 56.437 56.437 57.477 -1.040 RESID 687 (L): CB 42.842 42.842 41.849 0.993 RESID 687 (L): H 8.166 8.166 8.341 -0.175 RESID 688 (K): N 118.446 118.446 118.160 0.286 RESID 688 (K): HA 3.713 3.713 3.939 -0.226 RESID 688 (K): C 177.260 177.260 178.354 -1.094 RESID 688 (K): CA 60.478 60.478 59.201 1.277 RESID 688 (K): CB 32.084 32.084 32.840 -0.756 RESID 688 (K): H 7.635 7.635 8.110 -0.475 RESID 689 (S): N 111.039 111.039 110.799 0.240 RESID 689 (S): HA 4.417 4.417 4.215 0.202 RESID 689 (S): C 174.495 174.495 175.650 -1.155 RESID 689 (S): CA 58.387 58.387 60.183 -1.796 RESID 689 (S): CB 63.281 63.281 63.222 0.059 RESID 689 (S): H 7.709 7.709 7.675 0.034 RESID 690 (H): N 120.253 120.253 122.126 -1.873 RESID 690 (H): HA 4.576 4.576 4.463 0.113 RESID 690 (H): C 173.913 173.913 175.269 -1.356 RESID 690 (H): CA 56.076 56.076 56.755 -0.679 RESID 690 (H): CB 31.853 31.853 30.524 1.329 RESID 690 (H): H 7.647 7.647 7.338 0.309 RESID 691 (A): N 120.403 120.403 123.889 -3.486 RESID 691 (A): HA 4.278 4.278 4.312 -0.034 RESID 691 (A): C 179.503 179.503 176.961 2.542 RESID 691 (A): CA 51.718 51.718 51.981 -0.263 RESID 691 (A): CB 20.269 20.269 20.029 0.240 RESID 691 (A): H 8.452 8.452 8.586 -0.134 RESID 692 (S): N 117.464 117.464 115.889 1.575 RESID 692 (S): HA 4.047 4.047 4.256 -0.209 RESID 692 (S): C 175.307 175.307 175.573 -0.266 RESID 692 (S): CA 60.434 60.434 60.308 0.126 RESID 692 (S): CB 63.132 63.132 63.299 -0.167 RESID 692 (S): H 9.002 9.002 8.453 0.549 RESID 693 (G): N 113.364 113.364 116.440 -3.076 RESID 693 (G): C 174.739 174.739 173.635 1.104 RESID 693 (G): CA 44.850 44.850 44.949 -0.099 RESID 693 (G): H 9.873 9.873 9.129 0.744 RESID 694 (T): N 120.932 120.932 118.411 2.521 RESID 694 (T): HA 5.923 5.923 5.643 0.280 RESID 694 (T): C 173.253 173.253 173.673 -0.420 RESID 694 (T): CA 63.429 63.429 63.112 0.317 RESID 694 (T): CB 68.091 68.091 70.174 -2.083 RESID 694 (T): H 8.240 8.240 7.500 0.740 RESID 695 (Y): N 123.567 123.567 123.503 0.064 RESID 695 (Y): HA 5.976 5.976 5.271 0.705 RESID 695 (Y): C 171.737 171.737 173.225 -1.488 RESID 695 (Y): CA 55.235 55.235 55.107 0.128 RESID 695 (Y): CB 44.289 44.289 41.001 3.288 RESID 695 (Y): H 8.765 8.765 7.875 0.890 RESID 696 (L): N 115.294 115.294 117.296 -2.002 RESID 696 (L): HA 5.103 5.103 5.278 -0.175 RESID 696 (L): C 174.368 174.368 174.690 -0.322 RESID 696 (L): CA 53.832 53.832 54.200 -0.368 RESID 696 (L): CB 46.294 46.294 45.952 0.342 RESID 696 (L): H 9.008 9.008 8.462 0.546 RESID 697 (I): N 122.087 122.087 120.919 1.168 RESID 697 (I): HA 5.293 5.293 4.657 0.636 RESID 697 (I): C 173.625 173.625 174.716 -1.091 RESID 697 (I): CA 59.806 59.806 60.520 -0.714 RESID 697 (I): CB 38.766 38.766 40.102 -1.336 RESID 697 (I): H 9.276 9.276 8.318 0.958 RESID 698 (R): N 123.307 123.307 123.878 -0.571 RESID 698 (R): HA 5.144 5.144 5.108 0.036 RESID 698 (R): C 173.789 173.789 174.536 -0.747 RESID 698 (R): CA 52.171 52.171 53.280 -1.109 RESID 698 (R): CB 33.426 33.426 34.231 -0.805 RESID 698 (R): H 9.032 9.032 9.045 -0.013 RESID 699 (E): N 122.502 122.502 119.027 3.475 RESID 699 (E): HA 4.991 4.991 4.478 0.513 RESID 699 (E): C 175.788 175.788 174.677 1.111 RESID 699 (E): CA 54.839 54.839 55.131 -0.292 RESID 699 (E): CB 32.923 32.923 34.117 -1.194 RESID 699 (E): H 8.453 8.453 8.564 -0.111 RESID 700 (R): N 125.039 125.039 122.702 2.337 RESID 700 (R): HA 4.654 4.654 4.552 0.102 RESID 700 (R): H 8.844 8.844 8.129 0.715 RESID 701 (P): HA 4.215 4.215 4.246 -0.031 RESID 701 (P): C 176.485 176.485 176.035 0.450 RESID 701 (P): CA 64.030 64.030 63.613 0.417 RESID 701 (P): CB 31.450 31.450 31.459 -0.009 RESID 702 (A): N 120.718 120.718 127.503 -6.785 RESID 702 (A): HA 4.243 4.243 4.521 -0.278 RESID 702 (A): C 176.924 176.924 177.243 -0.319 RESID 702 (A): CA 52.068 52.068 50.725 1.343 RESID 702 (A): CB 19.427 19.427 20.852 -1.425 RESID 702 (A): H 8.217 8.217 7.832 0.385 RESID 703 (E): N 118.107 118.107 120.384 -2.277 RESID 703 (E): HA 4.305 4.305 4.076 0.229 RESID 703 (E): C 176.308 176.308 177.360 -1.052 RESID 703 (E): H 7.638 7.638 8.938 -1.300 RESID 704 (A): N 122.161 122.161 120.318 1.843 RESID 704 (A): HA 4.135 4.135 4.332 -0.197 RESID 704 (A): C 178.439 178.439 177.320 1.119 RESID 704 (A): H 8.596 8.596 7.869 0.727 RESID 705 (E): HA 4.646 4.646 4.489 0.157 RESID 705 (E): C 175.340 175.340 176.623 -1.283 RESID 705 (E): H 7.642 7.642 8.142 -0.500 RESID 706 (R): N 122.871 122.871 117.719 5.152 RESID 706 (R): HA 4.640 4.640 4.471 0.169 RESID 706 (R): C 175.645 175.645 174.711 0.934 RESID 706 (R): H 8.163 8.163 7.909 0.255 RESID 707 (F): N 113.719 113.719 117.303 -3.584 RESID 707 (F): HA 5.784 5.784 4.766 1.018 RESID 707 (F): C 174.536 174.536 174.417 0.119 RESID 707 (F): H 8.370 8.370 8.068 0.302 RESID 708 (A): N 119.650 119.650 121.526 -1.876 RESID 708 (A): HA 5.120 5.120 5.100 0.020 RESID 708 (A): C 175.964 175.964 175.027 0.937 RESID 708 (A): CA 51.013 51.013 51.169 -0.156 RESID 708 (A): CB 21.880 21.880 22.724 -0.844 RESID 708 (A): H 8.868 8.868 8.740 0.128 RESID 709 (I): N 121.077 121.077 120.570 0.507 RESID 709 (I): HA 4.647 4.647 4.569 0.078 RESID 709 (I): C 175.049 175.049 174.532 0.517 RESID 709 (I): CA 60.499 60.499 60.146 0.353 RESID 709 (I): CB 39.996 39.996 41.482 -1.486 RESID 709 (I): H 9.130 9.130 9.095 0.035 RESID 710 (S): N 125.122 125.122 120.505 4.617 RESID 710 (S): HA 5.454 5.454 5.415 0.038 RESID 710 (S): C 172.024 172.024 173.080 -1.056 RESID 710 (S): CA 57.614 57.614 57.388 0.226 RESID 710 (S): CB 64.989 64.989 65.086 -0.097 RESID 710 (S): H 9.204 9.204 8.788 0.416 RESID 711 (I): N 121.512 121.512 125.204 -3.692 RESID 711 (I): HA 5.139 5.139 5.057 0.082 RESID 711 (I): C 173.093 173.093 173.366 -0.273 RESID 711 (I): CA 57.633 57.633 58.721 -1.088 RESID 711 (I): CB 42.823 42.823 42.670 0.153 RESID 711 (I): H 8.825 8.825 8.444 0.381 RESID 712 (K): N 128.814 128.814 124.509 4.305 RESID 712 (K): HA 4.755 4.755 5.191 -0.436 RESID 712 (K): C 174.850 174.850 174.848 0.002 RESID 712 (K): CA 54.245 54.245 54.450 -0.205 RESID 712 (K): CB 33.334 33.334 34.500 -1.166 RESID 712 (K): H 8.863 8.863 8.749 0.114 RESID 713 (F): N 130.119 130.119 126.612 3.507 RESID 713 (F): HA 4.868 4.868 4.859 0.009 RESID 713 (F): C 174.223 174.223 174.387 -0.164 RESID 713 (F): CA 58.149 58.149 57.117 1.032 RESID 713 (F): CB 41.602 41.602 43.118 -1.516 RESID 713 (F): H 9.373 9.373 9.052 0.321 RESID 714 (N): N 125.766 125.766 124.809 0.957 RESID 714 (N): HA 3.898 3.898 4.088 -0.190 RESID 714 (N): C 173.945 173.945 174.048 -0.103 RESID 714 (N): CA 55.006 55.006 54.091 0.915 RESID 714 (N): CB 35.962 35.962 37.734 -1.772 RESID 714 (N): H 8.364 8.364 8.669 -0.305 RESID 715 (D): N 117.708 117.708 114.702 3.006 RESID 715 (D): HA 4.551 4.551 4.285 0.266 RESID 715 (D): C 174.766 174.766 174.680 0.086 RESID 715 (D): CA 55.045 55.045 55.659 -0.614 RESID 715 (D): CB 40.577 40.577 40.355 0.222 RESID 715 (D): H 8.536 8.536 8.779 -0.243 RESID 716 (E): N 118.715 118.715 116.639 2.076 RESID 716 (E): HA 4.665 4.665 4.598 0.067 RESID 716 (E): C 173.786 173.786 174.721 -0.935 RESID 716 (E): CA 54.942 54.942 55.219 -0.277 RESID 716 (E): CB 34.163 34.163 33.991 0.172 RESID 716 (E): H 7.873 7.873 7.734 0.139 RESID 717 (V): N 120.798 120.798 123.019 -2.221 RESID 717 (V): HA 4.373 4.373 4.440 -0.067 RESID 717 (V): C 175.325 175.325 175.819 -0.494 RESID 717 (V): CA 61.939 61.939 60.874 1.065 RESID 717 (V): CB 32.017 32.017 31.725 0.292 RESID 717 (V): H 8.473 8.473 8.502 -0.029 RESID 718 (K): N 127.136 127.136 126.462 0.674 RESID 718 (K): HA 4.431 4.431 4.358 0.073 RESID 718 (K): C 174.439 174.439 175.342 -0.903 RESID 718 (K): CA 52.809 52.809 54.617 -1.808 RESID 718 (K): CB 33.105 33.105 33.194 -0.090 RESID 718 (K): H 8.903 8.903 8.091 0.812 RESID 719 (H): N 119.956 119.956 122.761 -2.805 RESID 719 (H): HA 5.223 5.223 5.082 0.141 RESID 719 (H): C 175.173 175.173 174.739 0.434 RESID 719 (H): CA 55.160 55.160 54.901 0.259 RESID 719 (H): CB 32.882 32.882 29.626 3.256 RESID 719 (H): H 8.422 8.422 8.683 -0.261 RESID 720 (I): N 126.629 126.629 124.682 1.947 RESID 720 (I): HA 4.136 4.136 4.172 -0.036 RESID 720 (I): C 175.372 175.372 175.300 0.072 RESID 720 (I): CA 59.976 59.976 61.416 -1.440 RESID 720 (I): CB 41.028 41.028 38.803 2.225 RESID 720 (I): H 9.646 9.646 8.334 1.312 RESID 721 (K): N 127.276 127.276 126.876 0.400 RESID 721 (K): HA 4.227 4.227 4.502 -0.275 RESID 721 (K): C 174.877 174.877 175.914 -1.037 RESID 721 (K): CA 57.540 57.540 55.937 1.603 RESID 721 (K): CB 33.049 33.049 33.663 -0.614 RESID 721 (K): H 8.741 8.741 8.544 0.197 RESID 722 (V): N 123.343 123.343 122.595 0.748 RESID 722 (V): HA 4.173 4.173 4.197 -0.024 RESID 722 (V): C 174.522 174.522 174.503 0.019 RESID 722 (V): CA 61.495 61.495 61.510 -0.015 RESID 722 (V): CB 30.392 30.392 33.803 -3.411 RESID 722 (V): H 8.166 8.166 8.585 -0.419 RESID 723 (V): N 127.934 127.934 122.609 5.325 RESID 723 (V): HA 4.146 4.146 4.389 -0.243 RESID 723 (V): C 174.212 174.212 174.103 0.109 RESID 723 (V): CA 61.751 61.751 60.752 0.999 RESID 723 (V): CB 33.279 33.279 34.139 -0.860 RESID 723 (V): H 8.469 8.469 8.199 0.270 RESID 724 (E): N 125.632 125.632 128.654 -3.022 RESID 724 (E): HA 5.156 5.156 5.327 -0.171 RESID 724 (E): C 175.573 175.573 175.221 0.352 RESID 724 (E): CA 54.557 54.557 54.981 -0.424 RESID 724 (E): CB 32.441 32.441 30.936 1.504 RESID 724 (E): H 8.518 8.518 8.900 -0.382 RESID 725 (K): N 125.857 125.857 123.918 1.939 RESID 725 (K): HA 4.452 4.452 4.706 -0.254 RESID 725 (K): C 175.624 175.624 175.787 -0.163 RESID 725 (K): CA 56.254 56.254 55.547 0.707 RESID 725 (K): CB 35.041 35.041 35.077 -0.036 RESID 725 (K): H 8.671 8.671 9.071 -0.400 RESID 726 (D): N 127.302 127.302 120.533 6.769 RESID 726 (D): HA 4.191 4.191 4.422 -0.231 RESID 726 (D): C 174.291 174.291 175.999 -1.708 RESID 726 (D): CA 56.022 56.022 55.779 0.243 RESID 726 (D): CB 39.391 39.391 39.484 -0.093 RESID 726 (D): H 9.485 9.485 8.852 0.633 RESID 727 (N): N 110.250 110.250 113.318 -3.068 RESID 727 (N): HA 4.223 4.223 4.340 -0.117 RESID 727 (N): C 173.825 173.825 173.399 0.426 RESID 727 (N): CA 54.672 54.672 55.028 -0.356 RESID 727 (N): CB 37.344 37.344 38.475 -1.131 RESID 727 (N): H 8.344 8.344 8.757 -0.413 RESID 728 (W): N 119.098 119.098 116.237 2.861 RESID 728 (W): HA 5.316 5.316 4.972 0.344 RESID 728 (W): C 174.989 174.989 174.623 0.366 RESID 728 (W): CA 56.712 56.712 56.772 -0.060 RESID 728 (W): CB 33.343 33.343 32.761 0.582 RESID 728 (W): H 8.050 8.050 7.847 0.203 RESID 729 (I): N 121.706 121.706 120.939 0.767 RESID 729 (I): HA 5.512 5.512 5.431 0.081 RESID 729 (I): C 175.265 175.265 173.894 1.371 RESID 729 (I): CA 58.794 58.794 59.730 -0.936 RESID 729 (I): CB 41.091 41.091 41.286 -0.195 RESID 729 (I): H 9.298 9.298 9.472 -0.174 RESID 730 (H): N 121.063 121.063 123.763 -2.700 RESID 730 (H): HA 5.151 5.151 5.240 -0.089 RESID 730 (H): C 173.774 173.774 174.307 -0.533 RESID 730 (H): CA 56.519 56.519 55.603 0.916 RESID 730 (H): CB 32.509 32.509 31.933 0.576 RESID 730 (H): H 9.024 9.024 8.849 0.175 RESID 731 (I): N 112.363 112.363 116.160 -3.797 RESID 731 (I): HA 4.896 4.896 4.524 0.372 RESID 731 (I): CA 62.302 62.302 62.238 0.064 RESID 731 (I): CB 39.387 39.387 38.921 0.466 RESID 731 (I): H 9.425 9.425 9.035 0.390 RESID 732 (T): N 117.292 117.292 113.134 4.158 RESID 732 (T): HA 4.679 4.679 4.490 0.189 RESID 732 (T): C 173.467 173.467 174.262 -0.795 RESID 732 (T): CA 59.795 59.795 60.792 -0.997 RESID 732 (T): CB 69.896 69.896 71.003 -1.107 RESID 732 (T): H 8.421 8.421 7.812 0.609 RESID 733 (E): N 123.689 123.689 121.515 2.174 RESID 733 (E): HA 2.974 2.974 4.397 -1.423 RESID 733 (E): C 175.819 175.819 176.110 -0.291 RESID 733 (E): CA 58.898 58.898 57.381 1.517 RESID 733 (E): CB 28.991 28.991 29.036 -0.045 RESID 733 (E): H 8.615 8.615 8.763 -0.148 RESID 734 (A): N 117.705 117.705 121.570 -3.865 RESID 734 (A): HA 3.912 3.912 4.305 -0.393 RESID 734 (A): C 177.024 177.024 177.204 -0.180 RESID 734 (A): CA 53.262 53.262 52.942 0.320 RESID 734 (A): CB 19.797 19.797 20.135 -0.338 RESID 734 (A): H 7.654 7.654 8.234 -0.580 RESID 735 (K): N 119.239 119.239 117.285 1.954 RESID 735 (K): HA 4.091 4.091 4.213 -0.122 RESID 735 (K): C 172.048 172.048 174.157 -2.109 RESID 735 (K): CA 54.373 54.373 55.743 -1.370 RESID 735 (K): CB 33.343 33.343 35.581 -2.238 RESID 735 (K): H 7.214 7.214 8.112 -0.898 RESID 736 (K): N 123.194 123.194 123.294 -0.100 RESID 736 (K): HA 4.737 4.737 4.570 0.167 RESID 736 (K): C 174.901 174.901 175.421 -0.520 RESID 736 (K): CA 54.703 54.703 54.786 -0.083 RESID 736 (K): CB 35.093 35.093 33.767 1.326 RESID 736 (K): H 7.850 7.850 7.891 -0.041 RESID 737 (F): N 117.645 117.645 120.349 -2.704 RESID 737 (F): HA 4.926 4.926 4.917 0.009 RESID 737 (F): C 175.500 175.500 174.785 0.715 RESID 737 (F): CA 56.913 56.913 57.235 -0.322 RESID 737 (F): CB 43.468 43.468 42.886 0.582 RESID 737 (F): H 9.079 9.079 8.630 0.449 RESID 738 (D): N 119.264 119.264 121.452 -2.188 RESID 738 (D): HA 4.717 4.717 4.049 0.668 RESID 738 (D): C 176.014 176.014 176.600 -0.586 RESID 738 (D): CA 55.645 55.645 55.398 0.247 RESID 738 (D): CB 41.720 41.720 41.507 0.213 RESID 738 (D): H 9.332 9.332 8.724 0.608 RESID 739 (S): N 108.541 108.541 112.193 -3.652 RESID 739 (S): HA 4.649 4.649 4.671 -0.022 RESID 739 (S): C 173.719 173.719 174.290 -0.571 RESID 739 (S): CA 57.148 57.148 57.081 0.067 RESID 739 (S): CB 66.475 66.475 66.200 0.275 RESID 739 (S): H 7.379 7.379 7.676 -0.297 RESID 740 (L): N 122.926 122.926 123.417 -0.491 RESID 740 (L): HA 3.756 3.756 3.986 -0.230 RESID 740 (L): C 177.267 177.267 177.737 -0.470 RESID 740 (L): CA 57.834 57.834 57.845 -0.011 RESID 740 (L): CB 40.583 40.583 41.655 -1.072 RESID 740 (L): H 8.939 8.939 8.371 0.568 RESID 741 (L): N 116.722 116.722 117.641 -0.919 RESID 741 (L): HA 3.775 3.775 3.928 -0.153 RESID 741 (L): C 177.528 177.528 178.008 -0.480 RESID 741 (L): CA 58.139 58.139 58.255 -0.117 RESID 741 (L): CB 41.677 41.677 41.370 0.307 RESID 741 (L): H 7.814 7.814 7.912 -0.098 RESID 742 (E): N 116.747 116.747 119.387 -2.640 RESID 742 (E): HA 3.867 3.867 3.919 -0.052 RESID 742 (E): C 178.282 178.282 178.107 0.175 RESID 742 (E): CA 59.139 59.139 59.323 -0.184 RESID 742 (E): CB 30.433 30.433 29.277 1.156 RESID 742 (E): H 7.541 7.541 8.051 -0.510 RESID 743 (L): N 122.157 122.157 120.754 1.403 RESID 743 (L): HA 1.963 1.963 1.855 0.108 RESID 743 (L): C 177.315 177.315 178.170 -0.855 RESID 743 (L): CA 58.739 58.739 57.492 1.247 RESID 743 (L): CB 41.715 41.715 41.832 -0.117 RESID 743 (L): H 7.076 7.076 7.176 -0.100 RESID 744 (V): N 119.754 119.754 117.680 2.074 RESID 744 (V): HA 2.790 2.790 3.535 -0.745 RESID 744 (V): C 177.621 177.621 178.212 -0.591 RESID 744 (V): CA 66.844 66.844 66.596 0.248 RESID 744 (V): CB 30.965 30.965 30.814 0.151 RESID 744 (V): H 8.116 8.116 7.537 0.579 RESID 745 (E): N 116.169 116.169 120.327 -4.158 RESID 745 (E): HA 3.715 3.715 4.277 -0.562 RESID 745 (E): C 179.560 179.560 179.305 0.255 RESID 745 (E): CA 59.322 59.322 59.680 -0.358 RESID 745 (E): CB 29.086 29.086 29.327 -0.241 RESID 745 (E): H 8.168 8.168 7.667 0.501 RESID 746 (Y): N 120.022 120.022 120.051 -0.029 RESID 746 (Y): HA 4.093 4.093 4.094 -0.001 RESID 746 (Y): C 180.010 180.010 178.537 1.473 RESID 746 (Y): CA 62.594 62.594 61.851 0.743 RESID 746 (Y): CB 38.828 38.828 38.682 0.146 RESID 746 (Y): H 7.774 7.774 7.461 0.313 RESID 747 (Y): N 118.480 118.480 117.944 0.536 RESID 747 (Y): HA 5.055 5.055 4.482 0.573 RESID 747 (Y): C 175.796 175.796 178.830 -3.034 RESID 747 (Y): CA 61.137 61.137 61.276 -0.139 RESID 747 (Y): CB 36.930 36.930 37.787 -0.857 RESID 747 (Y): H 7.782 7.782 7.793 -0.011 RESID 748 (Q): N 118.696 118.696 119.213 -0.517 RESID 748 (Q): HA 4.389 4.389 3.788 0.601 RESID 748 (Q): C 177.777 177.777 176.730 1.047 RESID 748 (Q): CA 57.717 57.717 58.931 -1.214 RESID 748 (Q): CB 28.520 28.520 28.747 -0.227 RESID 748 (Q): H 7.838 7.838 8.415 -0.577 RESID 749 (C): N 111.118 111.118 113.931 -2.813 RESID 749 (C): HA 4.602 4.602 4.463 0.139 RESID 749 (C): C 172.887 172.887 173.185 -0.298 RESID 749 (C): CA 57.434 57.434 57.547 -0.113 RESID 749 (C): CB 29.266 29.266 27.337 1.929 RESID 749 (C): H 7.145 7.145 7.444 -0.299 RESID 750 (H): N 120.227 120.227 119.664 0.563 RESID 750 (H): HA 4.332 4.332 4.644 -0.312 RESID 750 (H): C 171.842 171.842 173.847 -2.005 RESID 750 (H): CA 55.077 55.077 55.180 -0.103 RESID 750 (H): CB 29.376 29.376 32.843 -3.467 RESID 750 (H): H 7.470 7.470 7.705 -0.235 RESID 751 (S): N 113.120 113.120 119.766 -6.646 RESID 751 (S): HA 3.782 3.782 4.331 -0.549 RESID 751 (S): C 176.653 176.653 175.318 1.335 RESID 751 (S): CA 57.812 57.812 59.129 -1.317 RESID 751 (S): CB 62.783 62.783 63.750 -0.967 RESID 751 (S): H 8.404 8.404 8.511 -0.107 RESID 752 (L): N 127.293 127.293 122.931 4.362 RESID 752 (L): HA 4.069 4.069 4.607 -0.538 RESID 752 (L): C 177.524 177.524 177.472 0.052 RESID 752 (L): CA 57.396 57.396 54.034 3.362 RESID 752 (L): CB 42.487 42.487 40.160 2.327 RESID 752 (L): H 8.553 8.553 8.369 0.184 RESID 753 (K): N 122.249 122.249 119.307 2.942 RESID 753 (K): HA 4.328 4.328 4.569 -0.241 RESID 753 (K): C 176.426 176.426 178.241 -1.815 RESID 753 (K): CA 57.554 57.554 58.508 -0.954 RESID 753 (K): CB 32.174 32.174 31.582 0.592 RESID 753 (K): H 8.303 8.303 8.309 -0.006 RESID 754 (E): N 115.401 115.401 118.355 -2.954 RESID 754 (E): HA 4.085 4.085 4.120 -0.035 RESID 754 (E): C 176.838 176.838 177.674 -0.836 RESID 754 (E): CA 58.097 58.097 58.914 -0.817 RESID 754 (E): CB 29.500 29.500 29.623 -0.123 RESID 754 (E): H 7.188 7.188 8.235 -1.047 RESID 755 (S): N 113.852 113.852 112.653 1.199 RESID 755 (S): HA 4.402 4.402 4.483 -0.081 RESID 755 (S): C 172.067 172.067 174.208 -2.141 RESID 755 (S): CA 59.448 59.448 59.293 0.155 RESID 755 (S): CB 65.680 65.680 64.916 0.764 RESID 755 (S): H 7.838 7.838 7.657 0.181 RESID 756 (F): N 121.742 121.742 122.298 -0.556 RESID 756 (F): HA 4.570 4.570 4.753 -0.183 RESID 756 (F): C 174.941 174.941 175.591 -0.650 RESID 756 (F): CA 56.748 56.748 56.894 -0.146 RESID 756 (F): CB 40.281 40.281 40.272 0.009 RESID 756 (F): H 8.223 8.223 8.518 -0.295 RESID 757 (K): N 122.713 122.713 127.229 -4.516 RESID 757 (K): HA 4.071 4.071 4.015 0.056 RESID 757 (K): C 176.793 176.793 177.363 -0.570 RESID 757 (K): CA 59.157 59.157 59.350 -0.193 RESID 757 (K): CB 32.333 32.333 32.625 -0.292 RESID 757 (K): H 8.388 8.388 8.835 -0.447 RESID 758 (Q): N 114.972 114.972 115.856 -0.884 RESID 758 (Q): HA 4.161 4.161 4.266 -0.105 RESID 758 (Q): C 175.591 175.591 176.131 -0.540 RESID 758 (Q): CA 56.469 56.469 56.522 -0.053 RESID 758 (Q): CB 27.987 27.987 28.676 -0.689 RESID 758 (Q): H 8.662 8.662 8.368 0.294 RESID 759 (L): N 124.472 124.472 122.244 2.228 RESID 759 (L): HA 3.679 3.679 4.503 -0.824 RESID 759 (L): C 173.228 173.228 174.822 -1.594 RESID 759 (L): CA 52.325 52.325 54.825 -2.500 RESID 759 (L): CB 41.512 41.512 43.327 -1.815 RESID 759 (L): H 7.884 7.884 7.500 0.384 RESID 760 (D): N 119.321 119.321 122.795 -3.474 RESID 760 (D): HA 4.485 4.485 4.785 -0.300 RESID 760 (D): C 173.467 173.467 174.326 -0.859 RESID 760 (D): CA 52.125 52.125 53.867 -1.742 RESID 760 (D): CB 39.028 39.028 41.832 -2.804 RESID 760 (D): H 6.594 6.594 8.714 -2.120 RESID 761 (T): N 117.213 117.213 114.142 3.071 RESID 761 (T): HA 4.643 4.643 4.367 0.276 RESID 761 (T): C 172.158 172.158 172.487 -0.329 RESID 761 (T): CA 60.197 60.197 60.001 0.196 RESID 761 (T): CB 69.046 69.046 69.244 -0.198 RESID 761 (T): H 7.637 7.637 7.479 0.158 RESID 762 (T): N 114.193 114.193 112.803 1.390 RESID 762 (T): HA 4.569 4.569 4.364 0.205 RESID 762 (T): C 175.698 175.698 173.320 2.378 RESID 762 (T): CA 60.808 60.808 59.332 1.476 RESID 762 (T): CB 70.636 70.636 71.536 -0.900 RESID 762 (T): H 7.284 7.284 7.744 -0.460 RESID 763 (L): N 117.473 117.473 121.613 -4.140 RESID 763 (L): HA 3.463 3.463 3.669 -0.206 RESID 763 (L): C 174.348 174.348 176.385 -2.037 RESID 763 (L): CA 53.982 53.982 55.592 -1.610 RESID 763 (L): CB 35.683 35.683 40.157 -4.474 RESID 763 (L): H 8.093 8.093 8.413 -0.320 RESID 764 (K): N 127.491 127.491 124.717 2.774 RESID 764 (K): HA 3.958 3.958 4.124 -0.166 RESID 764 (K): C 176.734 176.734 176.052 0.682 RESID 764 (K): CA 59.696 59.696 57.385 2.312 RESID 764 (K): CB 35.167 35.167 33.989 1.178 RESID 764 (K): H 7.118 7.118 8.109 -0.991 RESID 765 (Y): N 115.804 115.804 116.619 -0.815 RESID 765 (Y): HA 5.464 5.464 4.972 0.492 RESID 765 (Y): C 172.048 172.048 172.661 -0.613 RESID 765 (Y): CA 52.519 52.519 55.033 -2.514 RESID 765 (Y): CB 40.376 40.376 39.130 1.246 RESID 765 (Y): H 7.848 7.848 8.176 -0.328 RESID 766 (P): HA 3.626 3.626 4.035 -0.409 RESID 766 (P): C 180.469 180.469 176.478 3.991 RESID 767 (Y): N 122.791 122.791 116.940 5.851 RESID 767 (Y): HA 3.784 3.784 4.091 -0.307 RESID 767 (Y): C 174.575 174.575 177.325 -2.750 RESID 767 (Y): CA 60.986 60.986 58.883 2.103 RESID 767 (Y): CB 37.626 37.626 38.807 -1.181 RESID 767 (Y): H 8.306 8.306 8.447 -0.141 RESID 768 (K): N 118.817 118.817 120.866 -2.049 RESID 768 (K): HA 3.903 3.903 3.795 0.108 RESID 768 (K): C 176.259 176.259 176.942 -0.683 RESID 768 (K): CA 56.595 56.595 58.415 -1.820 RESID 768 (K): CB 32.605 32.605 32.239 0.366 RESID 768 (K): H 6.785 6.785 7.741 -0.956 RESID 769 (S): N 114.539 114.539 114.167 0.372 RESID 769 (S): HA 4.317 4.317 4.571 -0.254 RESID 769 (S): C 174.092 174.092 173.087 1.005 RESID 769 (S): CA 58.647 58.647 57.987 0.660 RESID 769 (S): CB 63.883 63.883 64.171 -0.288 RESID 769 (S): H 7.765 7.765 8.187 -0.422 RESID 770 (R): N 122.458 122.458 123.928 -1.470 RESID 770 (R): HA 4.322 4.322 4.244 0.078 RESID 770 (R): C 175.130 175.130 176.101 -0.971 RESID 770 (R): CA 55.664 55.664 56.391 -0.727 RESID 770 (R): CB 30.880 30.880 30.070 0.810 RESID 770 (R): H 8.082 8.082 8.491 -0.409 N HA C CA CB H RESID 662 (P): ----- -0.177 0.760 -0.371 -0.723 ----- RESID 663 (S): -1.153 -0.224 -0.503 -0.304 0.245 0.127 RESID 664 (R): -0.170 -0.242 0.715 -0.156 -0.255 0.370 RESID 665 (E): 4.032 -0.123 1.160 0.135 -2.092 -0.028 RESID 666 (I): 2.627 -0.376 -0.514 0.887 -0.864 -0.202 RESID 667 (D): -2.130 0.201 0.406 -1.404 1.708 -0.590 RESID 668 (Y): 3.626 0.030 -1.579 0.159 -0.708 0.654 RESID 669 (T): -2.783 0.206 -0.229 0.221 1.161 0.088 RESID 670 (A): -1.133 -0.061 -0.035 -0.605 0.629 -0.029 RESID 671 (Y): 0.185 0.098 1.108 0.130 -1.260 0.025 RESID 672 (P): ----- -0.185 -2.167 0.433 -0.640 ----- RESID 673 (W): -6.602 -0.384 -0.795 -2.458 2.752 -1.681 RESID 674 (F): 1.342 0.642 -0.304 -0.391 -0.311 -0.126 RESID 675 (A): 5.297 0.009 0.300 -0.802 0.786 0.536 RESID 676 (G): ----- ----- 0.925 1.869 ----- ----- RESID 677 (N): 3.692 -0.086 -0.195 0.402 -0.565 0.109 RESID 678 (M): 2.664 -0.139 -0.864 0.420 2.243 -0.100 RESID 679 (E): 2.299 0.009 -0.159 -0.868 0.166 0.138 RESID 680 (R): 4.357 -0.611 -1.087 0.832 -0.168 0.461 RESID 681 (Q): -1.358 0.022 0.258 -0.191 -0.141 0.449 RESID 682 (Q): 0.847 0.007 -0.421 -0.649 -0.064 -1.288 RESID 683 (T): -0.312 -0.285 ----- 0.130 -0.702 -0.047 RESID 684 (D): 0.748 -0.236 -0.159 0.263 -0.856 -0.123 RESID 685 (N): -2.565 -0.162 -0.880 -0.358 -0.382 -0.280 RESID 686 (L): -1.403 0.089 0.158 -0.166 1.212 -0.418 RESID 687 (L): -2.853 -0.051 0.037 -1.040 0.993 -0.175 RESID 688 (K): 0.286 -0.226 -1.094 1.277 -0.756 -0.475 RESID 689 (S): 0.240 0.202 -1.155 -1.796 0.059 0.034 RESID 690 (H): -1.873 0.113 -1.356 -0.679 1.329 0.309 RESID 691 (A): -3.486 -0.034 2.542 -0.263 0.240 -0.134 RESID 692 (S): 1.575 -0.209 -0.266 0.126 -0.167 0.549 RESID 693 (G): -3.076 ----- 1.104 -0.099 ----- 0.744 RESID 694 (T): 2.521 0.280 -0.420 0.317 -2.083 0.740 RESID 695 (Y): 0.064 0.705 -1.488 0.128 3.288 0.890 RESID 696 (L): -2.002 -0.175 -0.322 -0.368 0.342 0.546 RESID 697 (I): 1.168 0.636 -1.091 -0.714 -1.336 0.958 RESID 698 (R): -0.571 0.036 -0.747 -1.109 -0.805 -0.013 RESID 699 (E): 3.475 0.513 1.111 -0.292 -1.194 -0.111 RESID 700 (R): 2.337 0.102 ----- ----- ----- 0.715 RESID 701 (P): ----- -0.031 0.450 0.417 -0.009 ----- RESID 702 (A): -6.785 -0.278 -0.319 1.343 -1.425 0.385 RESID 703 (E): -2.277 0.229 -1.052 ----- ----- -1.300 RESID 704 (A): 1.843 -0.197 1.119 ----- ----- 0.727 RESID 705 (E): ----- 0.157 -1.283 ----- ----- -0.500 RESID 706 (R): 5.152 0.169 0.934 ----- ----- 0.255 RESID 707 (F): -3.584 1.018 0.119 ----- ----- 0.302 RESID 708 (A): -1.876 0.020 0.937 -0.156 -0.844 0.128 RESID 709 (I): 0.507 0.078 0.517 0.353 -1.486 0.035 RESID 710 (S): 4.617 0.038 -1.056 0.226 -0.097 0.416 RESID 711 (I): -3.692 0.082 -0.273 -1.088 0.153 0.381 RESID 712 (K): 4.305 -0.436 0.002 -0.205 -1.166 0.114 RESID 713 (F): 3.507 0.009 -0.164 1.032 -1.516 0.321 RESID 714 (N): 0.957 -0.190 -0.103 0.915 -1.772 -0.305 RESID 715 (D): 3.006 0.266 0.086 -0.614 0.222 -0.243 RESID 716 (E): 2.076 0.067 -0.935 -0.277 0.172 0.139 RESID 717 (V): -2.221 -0.067 -0.494 1.065 0.292 -0.029 RESID 718 (K): 0.674 0.073 -0.903 -1.808 -0.090 0.812 RESID 719 (H): -2.805 0.141 0.434 0.259 3.256 -0.261 RESID 720 (I): 1.947 -0.036 0.072 -1.440 2.225 1.312 RESID 721 (K): 0.400 -0.275 -1.037 1.603 -0.614 0.197 RESID 722 (V): 0.748 -0.024 0.019 -0.015 -3.411 -0.419 RESID 723 (V): 5.325 -0.243 0.109 0.999 -0.860 0.270 RESID 724 (E): -3.022 -0.171 0.352 -0.424 1.504 -0.382 RESID 725 (K): 1.939 -0.254 -0.163 0.707 -0.036 -0.400 RESID 726 (D): 6.769 -0.231 -1.708 0.243 -0.093 0.633 RESID 727 (N): -3.068 -0.117 0.426 -0.356 -1.131 -0.413 RESID 728 (W): 2.861 0.344 0.366 -0.060 0.582 0.203 RESID 729 (I): 0.767 0.081 1.371 -0.936 -0.195 -0.174 RESID 730 (H): -2.700 -0.089 -0.533 0.916 0.576 0.175 RESID 731 (I): -3.797 0.372 ----- 0.064 0.466 0.390 RESID 732 (T): 4.158 0.189 -0.795 -0.997 -1.107 0.609 RESID 733 (E): 2.174 -1.423 -0.291 1.517 -0.045 -0.148 RESID 734 (A): -3.865 -0.393 -0.180 0.320 -0.338 -0.580 RESID 735 (K): 1.954 -0.122 -2.109 -1.370 -2.238 -0.898 RESID 736 (K): -0.100 0.167 -0.520 -0.083 1.326 -0.041 RESID 737 (F): -2.704 0.009 0.715 -0.322 0.582 0.449 RESID 738 (D): -2.188 0.668 -0.586 0.247 0.213 0.608 RESID 739 (S): -3.652 -0.022 -0.571 0.067 0.275 -0.297 RESID 740 (L): -0.491 -0.230 -0.470 -0.011 -1.072 0.568 RESID 741 (L): -0.919 -0.153 -0.480 -0.117 0.307 -0.098 RESID 742 (E): -2.640 -0.052 0.175 -0.184 1.156 -0.510 RESID 743 (L): 1.403 0.108 -0.855 1.247 -0.117 -0.100 RESID 744 (V): 2.074 -0.745 -0.591 0.248 0.151 0.579 RESID 745 (E): -4.158 -0.562 0.255 -0.358 -0.241 0.501 RESID 746 (Y): -0.029 -0.001 1.473 0.743 0.146 0.313 RESID 747 (Y): 0.536 0.573 -3.034 -0.139 -0.857 -0.011 RESID 748 (Q): -0.517 0.601 1.047 -1.214 -0.227 -0.577 RESID 749 (C): -2.813 0.139 -0.298 -0.113 1.929 -0.299 RESID 750 (H): 0.563 -0.312 -2.005 -0.103 -3.467 -0.235 RESID 751 (S): -6.646 -0.549 1.335 -1.317 -0.967 -0.107 RESID 752 (L): 4.362 -0.538 0.052 3.362 2.327 0.184 RESID 753 (K): 2.942 -0.241 -1.815 -0.954 0.592 -0.006 RESID 754 (E): -2.954 -0.035 -0.836 -0.817 -0.123 -1.047 RESID 755 (S): 1.199 -0.081 -2.141 0.155 0.764 0.181 RESID 756 (F): -0.556 -0.183 -0.650 -0.146 0.009 -0.295 RESID 757 (K): -4.516 0.056 -0.570 -0.193 -0.292 -0.447 RESID 758 (Q): -0.884 -0.105 -0.540 -0.053 -0.689 0.294 RESID 759 (L): 2.228 -0.824 -1.594 -2.500 -1.815 0.384 RESID 760 (D): -3.474 -0.300 -0.859 -1.742 -2.804 -2.120 RESID 761 (T): 3.071 0.276 -0.329 0.196 -0.198 0.158 RESID 762 (T): 1.390 0.205 2.378 1.476 -0.900 -0.460 RESID 763 (L): -4.140 -0.206 -2.037 -1.610 -4.474 -0.320 RESID 764 (K): 2.774 -0.166 0.682 2.312 1.178 -0.991 RESID 765 (Y): -0.815 0.492 -0.613 -2.514 1.246 -0.328 RESID 766 (P): ----- -0.409 3.991 ----- ----- ----- RESID 767 (Y): 5.851 -0.307 -2.750 2.103 -1.181 -0.141 RESID 768 (K): -2.049 0.108 -0.683 -1.820 0.366 -0.956 RESID 769 (S): 0.372 -0.254 1.005 0.660 -0.288 -0.422 RESID 770 (R): -1.470 0.078 -0.971 -0.727 0.810 -0.409 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 104 Average Difference: -0.047 +/- 2.920 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 112 Average Difference: 0.035 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 106 Average Difference: 0.245 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 103 Average Difference: 0.095 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 101 Average Difference: 0.147 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 105 Average Difference: 0.017 +/- 0.545 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 123.356 0.190 RESID 660 (R): HA 4.576 4.576 4.688 -0.112 RESID 660 (R): CA 53.850 53.850 54.558 -0.708 RESID 660 (R): CB 30.347 30.347 30.373 -0.026 RESID 660 (R): H 8.258 8.258 8.529 -0.271 RESID 662 (P): HA 4.356 4.356 4.484 -0.128 RESID 662 (P): C 177.047 177.047 176.196 0.851 RESID 662 (P): CA 63.221 63.221 62.824 0.397 RESID 662 (P): CB 31.975 31.975 32.444 -0.469 RESID 663 (S): N 116.108 116.108 114.591 1.517 RESID 663 (S): HA 4.335 4.335 4.702 -0.367 RESID 663 (S): C 174.708 174.708 174.220 0.488 RESID 663 (S): CA 58.639 58.639 58.105 0.534 RESID 663 (S): CB 63.849 63.849 63.636 0.213 RESID 663 (S): H 8.385 8.385 8.442 -0.057 RESID 664 (R): N 122.132 122.132 121.107 1.025 RESID 664 (R): HA 4.319 4.319 4.336 -0.017 RESID 664 (R): C 175.951 175.951 174.632 1.319 RESID 664 (R): CA 55.931 55.931 56.479 -0.548 RESID 664 (R): CB 30.832 30.832 30.418 0.414 RESID 664 (R): H 8.347 8.347 8.470 -0.123 RESID 665 (E): N 122.268 122.268 119.634 2.634 RESID 665 (E): HA 4.262 4.262 4.409 -0.147 RESID 665 (E): C 175.809 175.809 174.706 1.103 RESID 665 (E): CA 56.170 56.170 56.201 -0.031 RESID 665 (E): CB 29.908 29.908 30.905 -0.997 RESID 665 (E): H 8.336 8.336 7.727 0.609 RESID 666 (I): N 123.984 123.984 122.537 1.447 RESID 666 (I): HA 3.780 3.780 4.126 -0.346 RESID 666 (I): C 174.325 174.325 175.973 -1.648 RESID 666 (I): CA 60.809 60.809 61.032 -0.223 RESID 666 (I): CB 39.233 39.233 38.410 0.823 RESID 666 (I): H 7.920 7.920 8.246 -0.326 RESID 667 (D): N 124.228 124.228 126.260 -2.032 RESID 667 (D): HA 4.568 4.568 4.647 -0.079 RESID 667 (D): C 177.001 177.001 175.989 1.012 RESID 667 (D): CA 51.991 51.991 52.731 -0.740 RESID 667 (D): CB 40.310 40.310 39.424 0.886 RESID 667 (D): H 8.072 8.072 8.454 -0.382 RESID 668 (Y): N 125.329 125.329 120.109 5.220 RESID 668 (Y): HA 4.128 4.128 4.335 -0.207 RESID 668 (Y): C 175.901 175.901 177.299 -1.398 RESID 668 (Y): CA 60.557 60.557 60.142 0.415 RESID 668 (Y): CB 36.166 36.166 37.507 -1.341 RESID 668 (Y): H 8.493 8.493 7.365 1.128 RESID 669 (T): N 108.533 108.533 110.275 -1.742 RESID 669 (T): HA 4.082 4.082 3.427 0.655 RESID 669 (T): C 175.170 175.170 175.079 0.091 RESID 669 (T): CA 64.701 64.701 64.009 0.692 RESID 669 (T): CB 68.924 68.924 68.209 0.715 RESID 669 (T): H 7.948 7.948 7.564 0.384 RESID 670 (A): N 121.252 121.252 122.422 -1.170 RESID 670 (A): HA 4.023 4.023 4.051 -0.028 RESID 670 (A): C 177.747 177.747 177.746 0.001 RESID 670 (A): CA 52.499 52.499 52.983 -0.484 RESID 670 (A): CB 19.227 19.227 18.757 0.470 RESID 670 (A): H 7.366 7.366 7.335 0.031 RESID 671 (Y): N 117.895 117.895 117.923 -0.028 RESID 671 (Y): HA 4.252 4.252 4.088 0.164 RESID 671 (Y): C 176.545 176.545 175.498 1.047 RESID 671 (Y): CA 56.472 56.472 56.339 0.133 RESID 671 (Y): CB 36.559 36.559 37.189 -0.630 RESID 671 (Y): H 7.490 7.490 7.100 0.390 RESID 672 (P): HA 4.300 4.300 4.297 0.003 RESID 672 (P): C 173.638 173.638 176.812 -3.174 RESID 672 (P): CA 63.751 63.751 64.131 -0.380 RESID 672 (P): CB 31.244 31.244 32.161 -0.917 RESID 673 (W): N 109.940 109.940 116.289 -6.349 RESID 673 (W): HA 4.706 4.706 4.657 0.049 RESID 673 (W): C 175.471 175.471 176.994 -1.523 RESID 673 (W): CA 52.850 52.850 56.273 -3.423 RESID 673 (W): CB 32.436 32.436 28.959 3.477 RESID 673 (W): H 6.184 6.184 7.364 -1.180 RESID 674 (F): N 123.228 123.228 119.801 3.427 RESID 674 (F): HA 5.101 5.101 4.482 0.619 RESID 674 (F): C 174.684 174.684 174.923 -0.239 RESID 674 (F): CA 59.566 59.566 59.648 -0.082 RESID 674 (F): CB 39.968 39.968 40.638 -0.670 RESID 674 (F): H 7.585 7.585 7.643 -0.058 RESID 675 (A): N 130.573 130.573 124.152 6.421 RESID 675 (A): HA 4.842 4.842 4.666 0.176 RESID 675 (A): C 177.161 177.161 177.182 -0.021 RESID 675 (A): CA 51.168 51.168 51.966 -0.798 RESID 675 (A): CB 21.968 21.968 21.086 0.882 RESID 675 (A): H 9.004 9.004 8.525 0.479 RESID 676 (G): C 174.000 174.000 172.794 1.206 RESID 676 (G): CA 46.490 46.490 44.727 1.763 RESID 677 (N): N 124.182 124.182 120.992 3.190 RESID 677 (N): HA 5.006 5.006 5.114 -0.108 RESID 677 (N): C 174.916 174.916 175.147 -0.231 RESID 677 (N): CA 52.605 52.605 52.788 -0.183 RESID 677 (N): CB 37.065 37.065 37.663 -0.599 RESID 677 (N): H 8.657 8.657 8.551 0.106 RESID 678 (M): N 122.806 122.806 120.670 2.136 RESID 678 (M): HA 4.173 4.173 4.631 -0.458 RESID 678 (M): C 175.317 175.317 175.095 0.222 RESID 678 (M): CA 56.274 56.274 53.971 2.303 RESID 678 (M): CB 35.581 35.581 35.376 0.205 RESID 678 (M): H 7.158 7.158 7.920 -0.762 RESID 679 (E): N 124.655 124.655 118.734 5.921 RESID 679 (E): HA 4.201 4.201 4.592 -0.391 RESID 679 (E): C 178.105 178.105 176.701 1.404 RESID 679 (E): CA 56.016 56.016 54.818 1.198 RESID 679 (E): CB 30.890 30.890 31.039 -0.149 RESID 679 (E): H 8.687 8.687 8.481 0.206 RESID 680 (R): N 125.764 125.764 122.857 2.907 RESID 680 (R): HA 3.280 3.280 3.847 -0.567 RESID 680 (R): C 177.559 177.559 178.634 -1.075 RESID 680 (R): CA 61.054 61.054 59.748 1.306 RESID 680 (R): CB 29.868 29.868 30.204 -0.337 RESID 680 (R): H 9.191 9.191 8.832 0.359 RESID 681 (Q): N 118.109 118.109 118.423 -0.314 RESID 681 (Q): HA 3.993 3.993 4.110 -0.117 RESID 681 (Q): C 178.252 178.252 178.415 -0.163 RESID 681 (Q): CA 59.599 59.599 59.350 0.249 RESID 681 (Q): CB 27.765 27.765 27.981 -0.216 RESID 681 (Q): H 9.085 9.085 8.552 0.533 RESID 682 (Q): N 118.128 118.128 117.192 0.936 RESID 682 (Q): HA 4.051 4.051 4.063 -0.012 RESID 682 (Q): C 178.328 178.328 178.413 -0.085 RESID 682 (Q): CA 58.765 58.765 59.026 -0.261 RESID 682 (Q): CB 28.232 28.232 28.555 -0.323 RESID 682 (Q): H 7.287 7.287 8.017 -0.730 RESID 683 (T): N 116.436 116.436 115.331 1.105 RESID 683 (T): HA 3.641 3.641 3.950 -0.309 RESID 683 (T): CA 67.504 67.504 67.513 -0.009 RESID 683 (T): CB 67.667 67.667 68.367 -0.700 RESID 683 (T): H 7.813 7.813 7.984 -0.171 RESID 684 (D): N 123.084 123.084 120.949 2.135 RESID 684 (D): HA 4.228 4.228 4.471 -0.243 RESID 684 (D): C 178.426 178.426 177.968 0.458 RESID 684 (D): CA 58.020 58.020 57.122 0.898 RESID 684 (D): CB 39.826 39.826 41.141 -1.315 RESID 684 (D): H 8.384 8.384 7.696 0.688 RESID 685 (N): N 116.068 116.068 118.197 -2.129 RESID 685 (N): HA 4.319 4.319 4.498 -0.179 RESID 685 (N): C 177.207 177.207 178.035 -0.828 RESID 685 (N): CA 55.747 55.747 55.450 0.297 RESID 685 (N): CB 38.197 38.197 38.456 -0.259 RESID 685 (N): H 7.667 7.667 7.619 0.048 RESID 686 (L): N 120.906 120.906 121.129 -0.223 RESID 686 (L): HA 4.169 4.169 4.132 0.037 RESID 686 (L): C 179.394 179.394 177.702 1.692 RESID 686 (L): CA 57.821 57.821 57.706 0.115 RESID 686 (L): CB 42.692 42.692 41.973 0.719 RESID 686 (L): H 7.993 7.993 8.159 -0.166 RESID 687 (L): N 114.941 114.941 114.161 0.780 RESID 687 (L): HA 4.051 4.051 4.675 -0.624 RESID 687 (L): C 178.742 178.742 178.931 -0.189 RESID 687 (L): CA 56.437 56.437 55.387 1.050 RESID 687 (L): CB 42.842 42.842 41.064 1.778 RESID 687 (L): H 8.166 8.166 7.641 0.525 RESID 688 (K): N 118.446 118.446 120.898 -2.452 RESID 688 (K): HA 3.713 3.713 4.044 -0.331 RESID 688 (K): C 177.260 177.260 177.731 -0.471 RESID 688 (K): CA 60.478 60.478 59.191 1.287 RESID 688 (K): CB 32.084 32.084 31.858 0.226 RESID 688 (K): H 7.635 7.635 7.712 -0.077 RESID 689 (S): N 111.039 111.039 113.308 -2.269 RESID 689 (S): HA 4.417 4.417 4.358 0.059 RESID 689 (S): C 174.495 174.495 175.067 -0.572 RESID 689 (S): CA 58.387 58.387 58.601 -0.214 RESID 689 (S): CB 63.281 63.281 63.819 -0.538 RESID 689 (S): H 7.709 7.709 7.856 -0.147 RESID 690 (H): N 120.253 120.253 123.469 -3.216 RESID 690 (H): HA 4.576 4.576 4.486 0.090 RESID 690 (H): C 173.913 173.913 175.082 -1.169 RESID 690 (H): CA 56.076 56.076 57.317 -1.241 RESID 690 (H): CB 31.853 31.853 30.378 1.475 RESID 690 (H): H 7.647 7.647 7.888 -0.241 RESID 691 (A): N 120.403 120.403 123.109 -2.706 RESID 691 (A): HA 4.278 4.278 4.638 -0.360 RESID 691 (A): C 179.503 179.503 176.566 2.937 RESID 691 (A): CA 51.718 51.718 51.320 0.398 RESID 691 (A): CB 20.269 20.269 20.924 -0.655 RESID 691 (A): H 8.452 8.452 8.569 -0.117 RESID 692 (S): N 117.464 117.464 115.306 2.158 RESID 692 (S): HA 4.047 4.047 4.429 -0.382 RESID 692 (S): C 175.307 175.307 175.514 -0.207 RESID 692 (S): CA 60.434 60.434 59.340 1.095 RESID 692 (S): CB 63.132 63.132 63.511 -0.379 RESID 692 (S): H 9.002 9.002 8.427 0.575 RESID 693 (G): N 113.364 113.364 113.860 -0.496 RESID 693 (G): C 174.739 174.739 173.640 1.099 RESID 693 (G): CA 44.850 44.850 44.975 -0.125 RESID 693 (G): H 9.873 9.873 9.168 0.705 RESID 694 (T): N 120.932 120.932 118.403 2.529 RESID 694 (T): HA 5.923 5.923 5.770 0.153 RESID 694 (T): C 173.253 173.253 173.568 -0.315 RESID 694 (T): CA 63.429 63.429 61.027 2.402 RESID 694 (T): CB 68.091 68.091 69.906 -1.815 RESID 694 (T): H 8.240 8.240 7.506 0.734 RESID 695 (Y): N 123.567 123.567 124.136 -0.569 RESID 695 (Y): HA 5.976 5.976 5.531 0.445 RESID 695 (Y): C 171.737 171.737 173.094 -1.357 RESID 695 (Y): CA 55.235 55.235 54.837 0.398 RESID 695 (Y): CB 44.289 44.289 41.415 2.874 RESID 695 (Y): H 8.765 8.765 8.466 0.299 RESID 696 (L): N 115.294 115.294 118.758 -3.464 RESID 696 (L): HA 5.103 5.103 5.281 -0.178 RESID 696 (L): C 174.368 174.368 174.598 -0.230 RESID 696 (L): CA 53.832 53.832 54.243 -0.411 RESID 696 (L): CB 46.294 46.294 45.786 0.508 RESID 696 (L): H 9.008 9.008 9.099 -0.091 RESID 697 (I): N 122.087 122.087 121.518 0.569 RESID 697 (I): HA 5.293 5.293 4.635 0.658 RESID 697 (I): C 173.625 173.625 174.517 -0.892 RESID 697 (I): CA 59.806 59.806 60.232 -0.426 RESID 697 (I): CB 38.766 38.766 40.365 -1.599 RESID 697 (I): H 9.276 9.276 8.358 0.918 RESID 698 (R): N 123.307 123.307 123.028 0.279 RESID 698 (R): HA 5.144 5.144 4.626 0.518 RESID 698 (R): C 173.789 173.789 174.223 -0.434 RESID 698 (R): CA 52.171 52.171 53.597 -1.426 RESID 698 (R): CB 33.426 33.426 33.801 -0.375 RESID 698 (R): H 9.032 9.032 8.751 0.281 RESID 699 (E): N 122.502 122.502 120.733 1.769 RESID 699 (E): HA 4.991 4.991 4.333 0.658 RESID 699 (E): C 175.788 175.788 175.072 0.716 RESID 699 (E): CA 54.839 54.839 54.877 -0.038 RESID 699 (E): CB 32.923 32.923 33.444 -0.521 RESID 699 (E): H 8.453 8.453 8.378 0.075 RESID 700 (R): N 125.039 125.039 123.341 1.698 RESID 700 (R): HA 4.654 4.654 4.758 -0.104 RESID 700 (R): H 8.844 8.844 7.919 0.925 RESID 701 (P): HA 4.215 4.215 4.367 -0.152 RESID 701 (P): C 176.485 176.485 175.588 0.897 RESID 701 (P): CA 64.030 64.030 63.448 0.582 RESID 701 (P): CB 31.450 31.450 31.154 0.296 RESID 702 (A): N 120.718 120.718 128.535 -7.817 RESID 702 (A): HA 4.243 4.243 4.560 -0.317 RESID 702 (A): C 176.924 176.924 177.311 -0.387 RESID 702 (A): CA 52.068 52.068 51.500 0.568 RESID 702 (A): CB 19.427 19.427 20.212 -0.785 RESID 702 (A): H 8.217 8.217 7.886 0.331 RESID 703 (E): N 118.107 118.107 120.104 -1.997 RESID 703 (E): HA 4.305 4.305 4.247 0.058 RESID 703 (E): C 176.308 176.308 176.716 -0.408 RESID 703 (E): H 7.638 7.638 8.827 -1.189 RESID 704 (A): N 122.161 122.161 120.374 1.787 RESID 704 (A): HA 4.135 4.135 4.448 -0.313 RESID 704 (A): C 178.439 178.439 176.825 1.614 RESID 704 (A): H 8.596 8.596 7.744 0.852 RESID 705 (E): HA 4.646 4.646 4.380 0.266 RESID 705 (E): C 175.340 175.340 175.999 -0.659 RESID 705 (E): H 7.642 7.642 8.630 -0.988 RESID 706 (R): N 122.871 122.871 122.048 0.823 RESID 706 (R): HA 4.640 4.640 4.586 0.054 RESID 706 (R): C 175.645 175.645 174.466 1.179 RESID 706 (R): H 8.163 8.163 8.330 -0.167 RESID 707 (F): N 113.719 113.719 120.046 -6.327 RESID 707 (F): HA 5.784 5.784 4.856 0.928 RESID 707 (F): C 174.536 174.536 174.182 0.354 RESID 707 (F): H 8.370 8.370 7.572 0.798 RESID 708 (A): N 119.650 119.650 124.654 -5.004 RESID 708 (A): HA 5.120 5.120 5.403 -0.283 RESID 708 (A): C 175.964 175.964 175.233 0.731 RESID 708 (A): CA 51.013 51.013 51.057 -0.044 RESID 708 (A): CB 21.880 21.880 22.515 -0.635 RESID 708 (A): H 8.868 8.868 8.403 0.465 RESID 709 (I): N 121.077 121.077 123.743 -2.666 RESID 709 (I): HA 4.647 4.647 4.403 0.244 RESID 709 (I): C 175.049 175.049 174.914 0.135 RESID 709 (I): CA 60.499 60.499 60.488 0.011 RESID 709 (I): CB 39.996 39.996 39.355 0.641 RESID 709 (I): H 9.130 9.130 8.922 0.208 RESID 710 (S): N 125.122 125.122 122.926 2.196 RESID 710 (S): HA 5.454 5.454 5.800 -0.346 RESID 710 (S): C 172.024 172.024 173.324 -1.300 RESID 710 (S): CA 57.614 57.614 57.199 0.415 RESID 710 (S): CB 64.989 64.989 64.567 0.422 RESID 710 (S): H 9.204 9.204 8.794 0.410 RESID 711 (I): N 121.512 121.512 125.372 -3.860 RESID 711 (I): HA 5.139 5.139 5.284 -0.145 RESID 711 (I): C 173.093 173.093 173.332 -0.239 RESID 711 (I): CA 57.633 57.633 59.151 -1.518 RESID 711 (I): CB 42.823 42.823 43.266 -0.443 RESID 711 (I): H 8.825 8.825 9.143 -0.318 RESID 712 (K): N 128.814 128.814 124.975 3.839 RESID 712 (K): HA 4.755 4.755 5.189 -0.434 RESID 712 (K): C 174.850 174.850 174.757 0.093 RESID 712 (K): CA 54.245 54.245 54.667 -0.422 RESID 712 (K): CB 33.334 33.334 33.704 -0.370 RESID 712 (K): H 8.863 8.863 8.817 0.046 RESID 713 (F): N 130.119 130.119 125.796 4.323 RESID 713 (F): HA 4.868 4.868 4.686 0.182 RESID 713 (F): C 174.223 174.223 173.790 0.433 RESID 713 (F): CA 58.149 58.149 57.752 0.397 RESID 713 (F): CB 41.602 41.602 43.512 -1.910 RESID 713 (F): H 9.373 9.373 8.836 0.537 RESID 714 (N): N 125.766 125.766 122.213 3.553 RESID 714 (N): HA 3.898 3.898 4.165 -0.267 RESID 714 (N): C 173.945 173.945 174.057 -0.112 RESID 714 (N): CA 55.006 55.006 53.821 1.185 RESID 714 (N): CB 35.962 35.962 37.454 -1.492 RESID 714 (N): H 8.364 8.364 8.325 0.039 RESID 715 (D): N 117.708 117.708 114.765 2.943 RESID 715 (D): HA 4.551 4.551 4.258 0.293 RESID 715 (D): C 174.766 174.766 174.768 -0.002 RESID 715 (D): CA 55.045 55.045 55.664 -0.619 RESID 715 (D): CB 40.577 40.577 40.426 0.151 RESID 715 (D): H 8.536 8.536 8.665 -0.129 RESID 716 (E): N 118.715 118.715 116.422 2.293 RESID 716 (E): HA 4.665 4.665 4.576 0.089 RESID 716 (E): C 173.786 173.786 174.276 -0.490 RESID 716 (E): CA 54.942 54.942 55.136 -0.194 RESID 716 (E): CB 34.163 34.163 33.904 0.259 RESID 716 (E): H 7.873 7.873 7.729 0.144 RESID 717 (V): N 120.798 120.798 122.427 -1.629 RESID 717 (V): HA 4.373 4.373 4.773 -0.400 RESID 717 (V): C 175.325 175.325 175.700 -0.375 RESID 717 (V): CA 61.939 61.939 60.751 1.188 RESID 717 (V): CB 32.017 32.017 30.373 1.644 RESID 717 (V): H 8.473 8.473 8.616 -0.143 RESID 718 (K): N 127.136 127.136 126.583 0.553 RESID 718 (K): HA 4.431 4.431 4.369 0.062 RESID 718 (K): C 174.439 174.439 175.494 -1.055 RESID 718 (K): CA 52.809 52.809 54.810 -2.001 RESID 718 (K): CB 33.105 33.105 34.046 -0.941 RESID 718 (K): H 8.903 8.903 8.151 0.752 RESID 719 (H): N 119.956 119.956 122.108 -2.152 RESID 719 (H): HA 5.223 5.223 5.011 0.212 RESID 719 (H): C 175.173 175.173 174.637 0.536 RESID 719 (H): CA 55.160 55.160 54.208 0.952 RESID 719 (H): CB 32.882 32.882 30.440 2.442 RESID 719 (H): H 8.422 8.422 8.451 -0.029 RESID 720 (I): N 126.629 126.629 125.605 1.024 RESID 720 (I): HA 4.136 4.136 4.125 0.011 RESID 720 (I): C 175.372 175.372 175.626 -0.254 RESID 720 (I): CA 59.976 59.976 59.596 0.380 RESID 720 (I): CB 41.028 41.028 37.612 3.416 RESID 720 (I): H 9.646 9.646 8.824 0.822 RESID 721 (K): N 127.276 127.276 127.949 -0.673 RESID 721 (K): HA 4.227 4.227 4.438 -0.211 RESID 721 (K): C 174.877 174.877 175.722 -0.845 RESID 721 (K): CA 57.540 57.540 56.202 1.338 RESID 721 (K): CB 33.049 33.049 33.282 -0.233 RESID 721 (K): H 8.741 8.741 8.728 0.013 RESID 722 (V): N 123.343 123.343 126.398 -3.055 RESID 722 (V): HA 4.173 4.173 4.275 -0.102 RESID 722 (V): C 174.522 174.522 174.260 0.262 RESID 722 (V): CA 61.495 61.495 61.426 0.069 RESID 722 (V): CB 30.392 30.392 33.148 -2.756 RESID 722 (V): H 8.166 8.166 8.141 0.025 RESID 723 (V): N 127.934 127.934 127.071 0.863 RESID 723 (V): HA 4.146 4.146 4.543 -0.397 RESID 723 (V): C 174.212 174.212 174.492 -0.280 RESID 723 (V): CA 61.751 61.751 60.273 1.478 RESID 723 (V): CB 33.279 33.279 34.522 -1.243 RESID 723 (V): H 8.469 8.469 8.511 -0.042 RESID 724 (E): N 125.632 125.632 126.109 -0.477 RESID 724 (E): HA 5.156 5.156 5.413 -0.257 RESID 724 (E): C 175.573 175.573 175.388 0.185 RESID 724 (E): CA 54.557 54.557 54.778 -0.221 RESID 724 (E): CB 32.441 32.441 32.456 -0.015 RESID 724 (E): H 8.518 8.518 8.701 -0.183 RESID 725 (K): N 125.857 125.857 123.741 2.116 RESID 725 (K): HA 4.452 4.452 4.596 -0.144 RESID 725 (K): C 175.624 175.624 175.426 0.198 RESID 725 (K): CA 56.254 56.254 56.225 0.029 RESID 725 (K): CB 35.041 35.041 35.376 -0.335 RESID 725 (K): H 8.671 8.671 9.182 -0.511 RESID 726 (D): N 127.302 127.302 124.125 3.177 RESID 726 (D): HA 4.191 4.191 4.366 -0.175 RESID 726 (D): C 174.291 174.291 176.163 -1.872 RESID 726 (D): CA 56.022 56.022 55.434 0.588 RESID 726 (D): CB 39.391 39.391 40.146 -0.755 RESID 726 (D): H 9.485 9.485 9.065 0.420 RESID 727 (N): N 110.250 110.250 113.888 -3.638 RESID 727 (N): HA 4.223 4.223 4.378 -0.155 RESID 727 (N): C 173.825 173.825 173.430 0.395 RESID 727 (N): CA 54.672 54.672 55.000 -0.328 RESID 727 (N): CB 37.344 37.344 38.422 -1.078 RESID 727 (N): H 8.344 8.344 8.756 -0.412 RESID 728 (W): N 119.098 119.098 115.970 3.128 RESID 728 (W): HA 5.316 5.316 5.044 0.272 RESID 728 (W): C 174.989 174.989 174.696 0.293 RESID 728 (W): CA 56.712 56.712 56.442 0.270 RESID 728 (W): CB 33.343 33.343 32.508 0.834 RESID 728 (W): H 8.050 8.050 7.706 0.344 RESID 729 (I): N 121.706 121.706 121.368 0.338 RESID 729 (I): HA 5.512 5.512 5.465 0.047 RESID 729 (I): C 175.265 175.265 173.752 1.513 RESID 729 (I): CA 58.794 58.794 59.349 -0.555 RESID 729 (I): CB 41.091 41.091 42.177 -1.086 RESID 729 (I): H 9.298 9.298 9.585 -0.287 RESID 730 (H): N 121.063 121.063 124.239 -3.176 RESID 730 (H): HA 5.151 5.151 5.172 -0.021 RESID 730 (H): C 173.774 173.774 173.874 -0.100 RESID 730 (H): CA 56.519 56.519 54.735 1.784 RESID 730 (H): CB 32.509 32.509 31.828 0.681 RESID 730 (H): H 9.024 9.024 9.067 -0.043 RESID 731 (I): N 112.363 112.363 115.833 -3.470 RESID 731 (I): HA 4.896 4.896 4.923 -0.027 RESID 731 (I): CA 62.302 62.302 60.311 1.991 RESID 731 (I): CB 39.387 39.387 38.348 1.039 RESID 731 (I): H 9.425 9.425 8.784 0.641 RESID 732 (T): N 117.292 117.292 113.718 3.574 RESID 732 (T): HA 4.679 4.679 4.180 0.499 RESID 732 (T): C 173.467 173.467 173.172 0.295 RESID 732 (T): CA 59.795 59.795 61.261 -1.466 RESID 732 (T): CB 69.896 69.896 69.781 0.115 RESID 732 (T): H 8.421 8.421 7.346 1.075 RESID 733 (E): N 123.689 123.689 121.375 2.314 RESID 733 (E): HA 2.974 2.974 4.448 -1.474 RESID 733 (E): C 175.819 175.819 175.993 -0.174 RESID 733 (E): CA 58.898 58.898 57.354 1.544 RESID 733 (E): CB 28.991 28.991 28.736 0.255 RESID 733 (E): H 8.615 8.615 8.483 0.132 RESID 734 (A): N 117.705 117.705 121.585 -3.880 RESID 734 (A): HA 3.912 3.912 4.285 -0.373 RESID 734 (A): C 177.024 177.024 177.066 -0.042 RESID 734 (A): CA 53.262 53.262 52.833 0.429 RESID 734 (A): CB 19.797 19.797 19.854 -0.057 RESID 734 (A): H 7.654 7.654 8.063 -0.409 RESID 735 (K): N 119.239 119.239 118.200 1.039 RESID 735 (K): HA 4.091 4.091 4.272 -0.181 RESID 735 (K): C 172.048 172.048 174.192 -2.144 RESID 735 (K): CA 54.373 54.373 55.906 -1.532 RESID 735 (K): CB 33.343 33.343 34.646 -1.303 RESID 735 (K): H 7.214 7.214 7.730 -0.516 RESID 736 (K): N 123.194 123.194 124.736 -1.542 RESID 736 (K): HA 4.737 4.737 4.463 0.274 RESID 736 (K): C 174.901 174.901 175.656 -0.755 RESID 736 (K): CA 54.703 54.703 55.644 -0.941 RESID 736 (K): CB 35.093 35.093 33.286 1.806 RESID 736 (K): H 7.850 7.850 8.042 -0.192 RESID 737 (F): N 117.645 117.645 120.483 -2.838 RESID 737 (F): HA 4.926 4.926 4.855 0.071 RESID 737 (F): C 175.500 175.500 175.510 -0.010 RESID 737 (F): CA 56.913 56.913 57.283 -0.370 RESID 737 (F): CB 43.468 43.468 42.685 0.783 RESID 737 (F): H 9.079 9.079 8.913 0.166 RESID 738 (D): N 119.264 119.264 121.843 -2.579 RESID 738 (D): HA 4.717 4.717 3.628 1.089 RESID 738 (D): C 176.014 176.014 176.401 -0.387 RESID 738 (D): CA 55.645 55.645 55.974 -0.329 RESID 738 (D): CB 41.720 41.720 41.017 0.703 RESID 738 (D): H 9.332 9.332 8.713 0.619 RESID 739 (S): N 108.541 108.541 110.695 -2.154 RESID 739 (S): HA 4.649 4.649 4.665 -0.016 RESID 739 (S): C 173.719 173.719 174.530 -0.811 RESID 739 (S): CA 57.148 57.148 56.298 0.849 RESID 739 (S): CB 66.475 66.475 66.413 0.062 RESID 739 (S): H 7.379 7.379 7.620 -0.241 RESID 740 (L): N 122.926 122.926 123.142 -0.216 RESID 740 (L): HA 3.756 3.756 3.926 -0.170 RESID 740 (L): C 177.267 177.267 177.850 -0.583 RESID 740 (L): CA 57.834 57.834 57.764 0.070 RESID 740 (L): CB 40.583 40.583 41.684 -1.101 RESID 740 (L): H 8.939 8.939 8.600 0.339 RESID 741 (L): N 116.722 116.722 116.711 0.011 RESID 741 (L): HA 3.775 3.775 4.087 -0.312 RESID 741 (L): C 177.528 177.528 178.429 -0.901 RESID 741 (L): CA 58.139 58.139 57.839 0.300 RESID 741 (L): CB 41.677 41.677 41.343 0.334 RESID 741 (L): H 7.814 7.814 7.980 -0.166 RESID 742 (E): N 116.747 116.747 119.779 -3.032 RESID 742 (E): HA 3.867 3.867 4.087 -0.220 RESID 742 (E): C 178.282 178.282 178.940 -0.658 RESID 742 (E): CA 59.139 59.139 59.413 -0.274 RESID 742 (E): CB 30.433 30.433 29.565 0.868 RESID 742 (E): H 7.541 7.541 7.579 -0.038 RESID 743 (L): N 122.157 122.157 117.549 4.608 RESID 743 (L): HA 1.963 1.963 2.343 -0.380 RESID 743 (L): C 177.315 177.315 178.605 -1.290 RESID 743 (L): CA 58.739 58.739 57.414 1.325 RESID 743 (L): CB 41.715 41.715 40.522 1.193 RESID 743 (L): H 7.076 7.076 7.206 -0.130 RESID 744 (V): N 119.754 119.754 119.407 0.347 RESID 744 (V): HA 2.790 2.790 3.785 -0.995 RESID 744 (V): C 177.621 177.621 178.575 -0.954 RESID 744 (V): CA 66.844 66.844 65.505 1.339 RESID 744 (V): CB 30.965 30.965 30.453 0.512 RESID 744 (V): H 8.116 8.116 7.540 0.576 RESID 745 (E): N 116.169 116.169 119.227 -3.058 RESID 745 (E): HA 3.715 3.715 3.878 -0.163 RESID 745 (E): C 179.560 179.560 179.008 0.552 RESID 745 (E): CA 59.322 59.322 59.151 0.171 RESID 745 (E): CB 29.086 29.086 29.538 -0.452 RESID 745 (E): H 8.168 8.168 7.837 0.331 RESID 746 (Y): N 120.022 120.022 120.943 -0.921 RESID 746 (Y): HA 4.093 4.093 4.228 -0.135 RESID 746 (Y): C 180.010 180.010 177.517 2.493 RESID 746 (Y): CA 62.594 62.594 61.648 0.946 RESID 746 (Y): CB 38.828 38.828 39.272 -0.444 RESID 746 (Y): H 7.774 7.774 7.632 0.142 RESID 747 (Y): N 118.480 118.480 117.492 0.988 RESID 747 (Y): HA 5.055 5.055 4.819 0.236 RESID 747 (Y): C 175.796 175.796 176.576 -0.780 RESID 747 (Y): CA 61.137 61.137 56.545 4.592 RESID 747 (Y): CB 36.930 36.930 37.593 -0.663 RESID 747 (Y): H 7.782 7.782 7.945 -0.163 RESID 748 (Q): N 118.696 118.696 118.154 0.542 RESID 748 (Q): HA 4.389 4.389 3.370 1.019 RESID 748 (Q): C 177.777 177.777 177.020 0.757 RESID 748 (Q): CA 57.717 57.717 57.967 -0.250 RESID 748 (Q): CB 28.520 28.520 27.660 0.860 RESID 748 (Q): H 7.838 7.838 7.725 0.113 RESID 749 (C): N 111.118 111.118 117.563 -6.445 RESID 749 (C): HA 4.602 4.602 4.345 0.257 RESID 749 (C): C 172.887 172.887 174.695 -1.808 RESID 749 (C): CA 57.434 57.434 58.799 -1.365 RESID 749 (C): CB 29.266 29.266 28.674 0.592 RESID 749 (C): H 7.145 7.145 7.551 -0.406 RESID 750 (H): N 120.227 120.227 118.928 1.299 RESID 750 (H): HA 4.332 4.332 4.618 -0.286 RESID 750 (H): C 171.842 171.842 174.386 -2.544 RESID 750 (H): CA 55.077 55.077 54.222 0.855 RESID 750 (H): CB 29.376 29.376 31.957 -2.582 RESID 750 (H): H 7.470 7.470 7.381 0.089 RESID 751 (S): N 113.120 113.120 117.999 -4.879 RESID 751 (S): HA 3.782 3.782 4.305 -0.523 RESID 751 (S): C 176.653 176.653 175.550 1.103 RESID 751 (S): CA 57.812 57.812 59.325 -1.512 RESID 751 (S): CB 62.783 62.783 63.904 -1.121 RESID 751 (S): H 8.404 8.404 8.853 -0.449 RESID 752 (L): N 127.293 127.293 123.465 3.828 RESID 752 (L): HA 4.069 4.069 4.505 -0.436 RESID 752 (L): C 177.524 177.524 177.525 -0.001 RESID 752 (L): CA 57.396 57.396 55.276 2.120 RESID 752 (L): CB 42.487 42.487 41.113 1.374 RESID 752 (L): H 8.553 8.553 8.392 0.161 RESID 753 (K): N 122.249 122.249 119.652 2.597 RESID 753 (K): HA 4.328 4.328 4.478 -0.150 RESID 753 (K): C 176.426 176.426 178.521 -2.095 RESID 753 (K): CA 57.554 57.554 58.653 -1.099 RESID 753 (K): CB 32.174 32.174 31.570 0.604 RESID 753 (K): H 8.303 8.303 8.344 -0.041 RESID 754 (E): N 115.401 115.401 119.761 -4.360 RESID 754 (E): HA 4.085 4.085 4.109 -0.024 RESID 754 (E): C 176.838 176.838 178.176 -1.338 RESID 754 (E): CA 58.097 58.097 58.921 -0.824 RESID 754 (E): CB 29.500 29.500 29.423 0.077 RESID 754 (E): H 7.188 7.188 8.077 -0.889 RESID 755 (S): N 113.852 113.852 113.440 0.412 RESID 755 (S): HA 4.402 4.402 4.254 0.148 RESID 755 (S): C 172.067 172.067 174.006 -1.939 RESID 755 (S): CA 59.448 59.448 60.487 -1.039 RESID 755 (S): CB 65.680 65.680 64.607 1.073 RESID 755 (S): H 7.838 7.838 7.652 0.186 RESID 756 (F): N 121.742 121.742 121.119 0.623 RESID 756 (F): HA 4.570 4.570 4.788 -0.218 RESID 756 (F): C 174.941 174.941 176.062 -1.121 RESID 756 (F): CA 56.748 56.748 56.808 -0.060 RESID 756 (F): CB 40.281 40.281 39.422 0.859 RESID 756 (F): H 8.223 8.223 8.745 -0.522 RESID 757 (K): N 122.713 122.713 125.127 -2.414 RESID 757 (K): HA 4.071 4.071 4.185 -0.114 RESID 757 (K): C 176.793 176.793 177.198 -0.405 RESID 757 (K): CA 59.157 59.157 59.225 -0.068 RESID 757 (K): CB 32.333 32.333 32.222 0.111 RESID 757 (K): H 8.388 8.388 8.740 -0.352 RESID 758 (Q): N 114.972 114.972 117.861 -2.889 RESID 758 (Q): HA 4.161 4.161 4.412 -0.251 RESID 758 (Q): C 175.591 175.591 175.056 0.535 RESID 758 (Q): CA 56.469 56.469 55.710 0.759 RESID 758 (Q): CB 27.987 27.987 28.341 -0.354 RESID 758 (Q): H 8.662 8.662 8.237 0.425 RESID 759 (L): N 124.472 124.472 121.640 2.832 RESID 759 (L): HA 3.679 3.679 4.629 -0.950 RESID 759 (L): C 173.228 173.228 174.102 -0.874 RESID 759 (L): CA 52.325 52.325 55.050 -2.725 RESID 759 (L): CB 41.512 41.512 44.664 -3.152 RESID 759 (L): H 7.884 7.884 7.870 0.014 RESID 760 (D): N 119.321 119.321 124.359 -5.038 RESID 760 (D): HA 4.485 4.485 4.865 -0.380 RESID 760 (D): C 173.467 173.467 174.303 -0.836 RESID 760 (D): CA 52.125 52.125 53.862 -1.737 RESID 760 (D): CB 39.028 39.028 42.240 -3.212 RESID 760 (D): H 6.594 6.594 8.664 -2.070 RESID 761 (T): N 117.213 117.213 114.794 2.419 RESID 761 (T): HA 4.643 4.643 4.043 0.600 RESID 761 (T): C 172.158 172.158 172.363 -0.205 RESID 761 (T): CA 60.197 60.197 60.106 0.091 RESID 761 (T): CB 69.046 69.046 69.455 -0.409 RESID 761 (T): H 7.637 7.637 7.590 0.047 RESID 762 (T): N 114.193 114.193 115.121 -0.928 RESID 762 (T): HA 4.569 4.569 4.274 0.295 RESID 762 (T): C 175.698 175.698 173.653 2.045 RESID 762 (T): CA 60.808 60.808 59.714 1.094 RESID 762 (T): CB 70.636 70.636 71.911 -1.275 RESID 762 (T): H 7.284 7.284 7.837 -0.553 RESID 763 (L): N 117.473 117.473 122.383 -4.910 RESID 763 (L): HA 3.463 3.463 3.619 -0.156 RESID 763 (L): C 174.348 174.348 176.456 -2.108 RESID 763 (L): CA 53.982 53.982 55.123 -1.141 RESID 763 (L): CB 35.683 35.683 39.328 -3.644 RESID 763 (L): H 8.093 8.093 7.955 0.138 RESID 764 (K): N 127.491 127.491 124.291 3.200 RESID 764 (K): HA 3.958 3.958 4.170 -0.212 RESID 764 (K): C 176.734 176.734 176.793 -0.059 RESID 764 (K): CA 59.696 59.696 56.919 2.777 RESID 764 (K): CB 35.167 35.167 33.567 1.600 RESID 764 (K): H 7.118 7.118 7.917 -0.799 RESID 765 (Y): N 115.804 115.804 118.503 -2.699 RESID 765 (Y): HA 5.464 5.464 4.894 0.570 RESID 765 (Y): C 172.048 172.048 173.012 -0.964 RESID 765 (Y): CA 52.519 52.519 55.181 -2.662 RESID 765 (Y): CB 40.376 40.376 38.028 2.348 RESID 765 (Y): H 7.848 7.848 8.142 -0.294 RESID 766 (P): HA 3.626 3.626 4.104 -0.478 RESID 766 (P): C 180.469 180.469 176.288 4.181 RESID 767 (Y): N 122.791 122.791 114.584 8.207 RESID 767 (Y): HA 3.784 3.784 4.394 -0.610 RESID 767 (Y): C 174.575 174.575 176.115 -1.540 RESID 767 (Y): CA 60.986 60.986 57.447 3.539 RESID 767 (Y): CB 37.626 37.626 37.761 -0.136 RESID 767 (Y): H 8.306 8.306 8.610 -0.304 RESID 768 (K): N 118.817 118.817 120.829 -2.012 RESID 768 (K): HA 3.903 3.903 4.099 -0.196 RESID 768 (K): C 176.259 176.259 176.696 -0.437 RESID 768 (K): CA 56.595 56.595 57.627 -1.032 RESID 768 (K): CB 32.605 32.605 32.665 -0.060 RESID 768 (K): H 6.785 6.785 7.989 -1.204 RESID 769 (S): N 114.539 114.539 111.442 3.097 RESID 769 (S): HA 4.317 4.317 4.506 -0.189 RESID 769 (S): C 174.092 174.092 173.368 0.724 RESID 769 (S): CA 58.647 58.647 58.706 -0.059 RESID 769 (S): CB 63.883 63.883 63.306 0.577 RESID 769 (S): H 7.765 7.765 7.908 -0.143 RESID 770 (R): N 122.458 122.458 120.959 1.499 RESID 770 (R): HA 4.322 4.322 4.616 -0.294 RESID 770 (R): C 175.130 175.130 175.353 -0.223 RESID 770 (R): CA 55.664 55.664 55.829 -0.165 RESID 770 (R): CB 30.880 30.880 31.216 -0.336 RESID 770 (R): H 8.082 8.082 8.314 -0.232 N HA C CA CB H RESID 662 (P): ----- -0.128 0.851 0.397 -0.469 ----- RESID 663 (S): 1.517 -0.367 0.488 0.534 0.213 -0.057 RESID 664 (R): 1.025 -0.017 1.319 -0.548 0.414 -0.123 RESID 665 (E): 2.634 -0.147 1.103 -0.031 -0.997 0.609 RESID 666 (I): 1.447 -0.346 -1.648 -0.223 0.823 -0.326 RESID 667 (D): -2.032 -0.079 1.012 -0.740 0.886 -0.382 RESID 668 (Y): 5.220 -0.207 -1.398 0.415 -1.341 1.128 RESID 669 (T): -1.742 0.655 0.091 0.692 0.715 0.384 RESID 670 (A): -1.170 -0.028 0.001 -0.484 0.470 0.031 RESID 671 (Y): -0.028 0.164 1.047 0.133 -0.630 0.390 RESID 672 (P): ----- 0.003 -3.174 -0.380 -0.917 ----- RESID 673 (W): -6.349 0.049 -1.523 -3.423 3.477 -1.180 RESID 674 (F): 3.427 0.619 -0.239 -0.082 -0.670 -0.058 RESID 675 (A): 6.421 0.176 -0.021 -0.798 0.882 0.479 RESID 676 (G): ----- ----- 1.206 1.763 ----- ----- RESID 677 (N): 3.190 -0.108 -0.231 -0.183 -0.599 0.106 RESID 678 (M): 2.136 -0.458 0.222 2.303 0.205 -0.762 RESID 679 (E): 5.921 -0.391 1.404 1.198 -0.149 0.206 RESID 680 (R): 2.907 -0.567 -1.075 1.306 -0.337 0.359 RESID 681 (Q): -0.314 -0.117 -0.163 0.249 -0.216 0.533 RESID 682 (Q): 0.936 -0.012 -0.085 -0.261 -0.323 -0.730 RESID 683 (T): 1.105 -0.309 ----- -0.009 -0.700 -0.171 RESID 684 (D): 2.135 -0.243 0.458 0.898 -1.315 0.688 RESID 685 (N): -2.129 -0.179 -0.828 0.297 -0.259 0.048 RESID 686 (L): -0.223 0.037 1.692 0.115 0.719 -0.166 RESID 687 (L): 0.780 -0.624 -0.189 1.050 1.778 0.525 RESID 688 (K): -2.452 -0.331 -0.471 1.287 0.226 -0.077 RESID 689 (S): -2.269 0.059 -0.572 -0.214 -0.538 -0.147 RESID 690 (H): -3.216 0.090 -1.169 -1.241 1.475 -0.241 RESID 691 (A): -2.706 -0.360 2.937 0.398 -0.655 -0.117 RESID 692 (S): 2.158 -0.382 -0.207 1.095 -0.379 0.575 RESID 693 (G): -0.496 ----- 1.099 -0.125 ----- 0.705 RESID 694 (T): 2.529 0.153 -0.315 2.402 -1.815 0.734 RESID 695 (Y): -0.569 0.445 -1.357 0.398 2.874 0.299 RESID 696 (L): -3.464 -0.178 -0.230 -0.411 0.508 -0.091 RESID 697 (I): 0.569 0.658 -0.892 -0.426 -1.599 0.918 RESID 698 (R): 0.279 0.518 -0.434 -1.426 -0.375 0.281 RESID 699 (E): 1.769 0.658 0.716 -0.038 -0.521 0.075 RESID 700 (R): 1.698 -0.104 ----- ----- ----- 0.925 RESID 701 (P): ----- -0.152 0.897 0.582 0.296 ----- RESID 702 (A): -7.817 -0.317 -0.387 0.568 -0.785 0.331 RESID 703 (E): -1.997 0.058 -0.408 ----- ----- -1.189 RESID 704 (A): 1.787 -0.313 1.614 ----- ----- 0.852 RESID 705 (E): ----- 0.266 -0.659 ----- ----- -0.988 RESID 706 (R): 0.823 0.054 1.179 ----- ----- -0.167 RESID 707 (F): -6.327 0.928 0.354 ----- ----- 0.798 RESID 708 (A): -5.004 -0.283 0.731 -0.044 -0.635 0.465 RESID 709 (I): -2.666 0.244 0.135 0.011 0.641 0.208 RESID 710 (S): 2.196 -0.346 -1.300 0.415 0.422 0.410 RESID 711 (I): -3.860 -0.145 -0.239 -1.518 -0.443 -0.318 RESID 712 (K): 3.839 -0.434 0.093 -0.422 -0.370 0.046 RESID 713 (F): 4.323 0.182 0.433 0.397 -1.910 0.537 RESID 714 (N): 3.553 -0.267 -0.112 1.185 -1.492 0.039 RESID 715 (D): 2.943 0.293 -0.002 -0.619 0.151 -0.129 RESID 716 (E): 2.293 0.089 -0.490 -0.194 0.259 0.144 RESID 717 (V): -1.629 -0.400 -0.375 1.188 1.644 -0.143 RESID 718 (K): 0.553 0.062 -1.055 -2.001 -0.941 0.752 RESID 719 (H): -2.152 0.212 0.536 0.952 2.442 -0.029 RESID 720 (I): 1.024 0.011 -0.254 0.380 3.416 0.822 RESID 721 (K): -0.673 -0.211 -0.845 1.338 -0.233 0.013 RESID 722 (V): -3.055 -0.102 0.262 0.069 -2.756 0.025 RESID 723 (V): 0.863 -0.397 -0.280 1.478 -1.243 -0.042 RESID 724 (E): -0.477 -0.257 0.185 -0.221 -0.015 -0.183 RESID 725 (K): 2.116 -0.144 0.198 0.029 -0.335 -0.511 RESID 726 (D): 3.177 -0.175 -1.872 0.588 -0.755 0.420 RESID 727 (N): -3.638 -0.155 0.395 -0.328 -1.078 -0.412 RESID 728 (W): 3.128 0.272 0.293 0.270 0.834 0.344 RESID 729 (I): 0.338 0.047 1.513 -0.555 -1.086 -0.287 RESID 730 (H): -3.176 -0.021 -0.100 1.784 0.681 -0.043 RESID 731 (I): -3.470 -0.027 ----- 1.991 1.039 0.641 RESID 732 (T): 3.574 0.499 0.295 -1.466 0.115 1.075 RESID 733 (E): 2.314 -1.474 -0.174 1.544 0.255 0.132 RESID 734 (A): -3.880 -0.373 -0.042 0.429 -0.057 -0.409 RESID 735 (K): 1.039 -0.181 -2.144 -1.532 -1.303 -0.516 RESID 736 (K): -1.542 0.274 -0.755 -0.941 1.806 -0.192 RESID 737 (F): -2.838 0.071 -0.010 -0.370 0.783 0.166 RESID 738 (D): -2.579 1.089 -0.387 -0.329 0.703 0.619 RESID 739 (S): -2.154 -0.016 -0.811 0.849 0.062 -0.241 RESID 740 (L): -0.216 -0.170 -0.583 0.070 -1.101 0.339 RESID 741 (L): 0.011 -0.312 -0.901 0.300 0.334 -0.166 RESID 742 (E): -3.032 -0.220 -0.658 -0.274 0.868 -0.038 RESID 743 (L): 4.608 -0.380 -1.290 1.325 1.193 -0.130 RESID 744 (V): 0.347 -0.995 -0.954 1.339 0.512 0.576 RESID 745 (E): -3.058 -0.163 0.552 0.171 -0.452 0.331 RESID 746 (Y): -0.921 -0.135 2.493 0.946 -0.444 0.142 RESID 747 (Y): 0.988 0.236 -0.780 4.592 -0.663 -0.163 RESID 748 (Q): 0.542 1.019 0.757 -0.250 0.860 0.113 RESID 749 (C): -6.445 0.257 -1.808 -1.365 0.592 -0.406 RESID 750 (H): 1.299 -0.286 -2.544 0.855 -2.582 0.089 RESID 751 (S): -4.879 -0.523 1.103 -1.512 -1.121 -0.449 RESID 752 (L): 3.828 -0.436 -0.001 2.120 1.374 0.161 RESID 753 (K): 2.597 -0.150 -2.095 -1.099 0.604 -0.041 RESID 754 (E): -4.360 -0.024 -1.338 -0.824 0.077 -0.889 RESID 755 (S): 0.412 0.148 -1.939 -1.039 1.073 0.186 RESID 756 (F): 0.623 -0.218 -1.121 -0.060 0.859 -0.522 RESID 757 (K): -2.414 -0.114 -0.405 -0.068 0.111 -0.352 RESID 758 (Q): -2.889 -0.251 0.535 0.759 -0.354 0.425 RESID 759 (L): 2.832 -0.950 -0.874 -2.725 -3.152 0.014 RESID 760 (D): -5.038 -0.380 -0.836 -1.737 -3.212 -2.070 RESID 761 (T): 2.419 0.600 -0.205 0.091 -0.409 0.047 RESID 762 (T): -0.928 0.295 2.045 1.094 -1.275 -0.553 RESID 763 (L): -4.910 -0.156 -2.108 -1.141 -3.644 0.138 RESID 764 (K): 3.200 -0.212 -0.059 2.777 1.600 -0.799 RESID 765 (Y): -2.699 0.570 -0.964 -2.662 2.348 -0.294 RESID 766 (P): ----- -0.478 4.181 ----- ----- ----- RESID 767 (Y): 8.207 -0.610 -1.540 3.539 -0.136 -0.304 RESID 768 (K): -2.012 -0.196 -0.437 -1.032 -0.060 -1.204 RESID 769 (S): 3.097 -0.189 0.724 -0.059 0.577 -0.143 RESID 770 (R): 1.499 -0.294 -0.223 -0.165 -0.336 -0.232 DATA CS_STAT_INFO N RMS: 3.032 ppm Count: 104 Average Difference: 0.053 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 112 Average Difference: 0.070 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 106 Average Difference: 0.146 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 103 Average Difference: -0.142 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 101 Average Difference: 0.050 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 105 Average Difference: -0.019 +/- 0.523 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 123.381 0.165 RESID 660 (R): HA 4.576 4.576 4.644 -0.068 RESID 660 (R): CA 53.850 53.850 54.938 -1.088 RESID 660 (R): CB 30.347 30.347 30.196 0.151 RESID 660 (R): H 8.258 8.258 8.258 -0.000 RESID 662 (P): HA 4.356 4.356 4.574 -0.218 RESID 662 (P): C 177.047 177.047 177.184 -0.137 RESID 662 (P): CA 63.221 63.221 62.521 0.700 RESID 662 (P): CB 31.975 31.975 32.673 -0.698 RESID 663 (S): N 116.108 116.108 117.201 -1.093 RESID 663 (S): HA 4.335 4.335 4.521 -0.186 RESID 663 (S): C 174.708 174.708 175.406 -0.698 RESID 663 (S): CA 58.639 58.639 59.816 -1.177 RESID 663 (S): CB 63.849 63.849 63.488 0.361 RESID 663 (S): H 8.385 8.385 8.561 -0.176 RESID 664 (R): N 122.132 122.132 120.616 1.516 RESID 664 (R): HA 4.319 4.319 4.244 0.075 RESID 664 (R): C 175.951 175.951 175.731 0.220 RESID 664 (R): CA 55.931 55.931 56.798 -0.867 RESID 664 (R): CB 30.832 30.832 30.800 0.032 RESID 664 (R): H 8.347 8.347 8.104 0.243 RESID 665 (E): N 122.268 122.268 118.602 3.666 RESID 665 (E): HA 4.262 4.262 4.429 -0.167 RESID 665 (E): C 175.809 175.809 174.862 0.947 RESID 665 (E): CA 56.170 56.170 55.587 0.583 RESID 665 (E): CB 29.908 29.908 31.142 -1.234 RESID 665 (E): H 8.336 8.336 7.917 0.419 RESID 666 (I): N 123.984 123.984 123.094 0.890 RESID 666 (I): HA 3.780 3.780 4.093 -0.313 RESID 666 (I): C 174.325 174.325 175.737 -1.412 RESID 666 (I): CA 60.809 60.809 60.355 0.454 RESID 666 (I): CB 39.233 39.233 39.038 0.195 RESID 666 (I): H 7.920 7.920 8.024 -0.104 RESID 667 (D): N 124.228 124.228 124.958 -0.730 RESID 667 (D): HA 4.568 4.568 4.466 0.102 RESID 667 (D): C 177.001 177.001 175.815 1.186 RESID 667 (D): CA 51.991 51.991 52.259 -0.268 RESID 667 (D): CB 40.310 40.310 39.739 0.571 RESID 667 (D): H 8.072 8.072 8.422 -0.350 RESID 668 (Y): N 125.329 125.329 120.837 4.492 RESID 668 (Y): HA 4.128 4.128 3.779 0.349 RESID 668 (Y): C 175.901 175.901 176.843 -0.942 RESID 668 (Y): CA 60.557 60.557 58.592 1.965 RESID 668 (Y): CB 36.166 36.166 37.331 -1.165 RESID 668 (Y): H 8.493 8.493 7.239 1.254 RESID 669 (T): N 108.533 108.533 110.633 -2.100 RESID 669 (T): HA 4.082 4.082 4.184 -0.102 RESID 669 (T): C 175.170 175.170 175.286 -0.116 RESID 669 (T): CA 64.701 64.701 64.775 -0.075 RESID 669 (T): CB 68.924 68.924 68.145 0.779 RESID 669 (T): H 7.948 7.948 7.709 0.239 RESID 670 (A): N 121.252 121.252 122.919 -1.667 RESID 670 (A): HA 4.023 4.023 4.186 -0.163 RESID 670 (A): C 177.747 177.747 177.880 -0.133 RESID 670 (A): CA 52.499 52.499 53.218 -0.719 RESID 670 (A): CB 19.227 19.227 18.913 0.314 RESID 670 (A): H 7.366 7.366 7.383 -0.017 RESID 671 (Y): N 117.895 117.895 117.690 0.205 RESID 671 (Y): HA 4.252 4.252 4.703 -0.451 RESID 671 (Y): C 176.545 176.545 176.068 0.477 RESID 671 (Y): CA 56.472 56.472 54.583 1.889 RESID 671 (Y): CB 36.559 36.559 37.388 -0.829 RESID 671 (Y): H 7.490 7.490 7.121 0.369 RESID 672 (P): HA 4.300 4.300 4.420 -0.120 RESID 672 (P): C 173.638 173.638 177.206 -3.568 RESID 672 (P): CA 63.751 63.751 64.305 -0.554 RESID 672 (P): CB 31.244 31.244 32.205 -0.961 RESID 673 (W): N 109.940 109.940 117.604 -7.664 RESID 673 (W): HA 4.706 4.706 4.812 -0.106 RESID 673 (W): C 175.471 175.471 176.676 -1.205 RESID 673 (W): CA 52.850 52.850 59.056 -6.206 RESID 673 (W): CB 32.436 32.436 29.175 3.261 RESID 673 (W): H 6.184 6.184 8.374 -2.190 RESID 674 (F): N 123.228 123.228 118.237 4.991 RESID 674 (F): HA 5.101 5.101 4.809 0.292 RESID 674 (F): C 174.684 174.684 175.798 -1.114 RESID 674 (F): CA 59.566 59.566 58.889 0.677 RESID 674 (F): CB 39.968 39.968 40.834 -0.866 RESID 674 (F): H 7.585 7.585 7.991 -0.406 RESID 675 (A): N 130.573 130.573 126.655 3.918 RESID 675 (A): HA 4.842 4.842 4.913 -0.071 RESID 675 (A): C 177.161 177.161 176.999 0.162 RESID 675 (A): CA 51.168 51.168 51.426 -0.258 RESID 675 (A): CB 21.968 21.968 20.757 1.211 RESID 675 (A): H 9.004 9.004 7.980 1.024 RESID 676 (G): C 174.000 174.000 173.297 0.703 RESID 676 (G): CA 46.490 46.490 44.514 1.976 RESID 677 (N): N 124.182 124.182 120.910 3.272 RESID 677 (N): HA 5.006 5.006 4.827 0.179 RESID 677 (N): C 174.916 174.916 174.841 0.075 RESID 677 (N): CA 52.605 52.605 53.043 -0.438 RESID 677 (N): CB 37.065 37.065 37.532 -0.467 RESID 677 (N): H 8.657 8.657 8.529 0.128 RESID 678 (M): N 122.806 122.806 122.356 0.450 RESID 678 (M): HA 4.173 4.173 4.528 -0.355 RESID 678 (M): C 175.317 175.317 175.616 -0.299 RESID 678 (M): CA 56.274 56.274 54.873 1.401 RESID 678 (M): CB 35.581 35.581 34.733 0.848 RESID 678 (M): H 7.158 7.158 7.722 -0.564 RESID 679 (E): N 124.655 124.655 122.849 1.806 RESID 679 (E): HA 4.201 4.201 4.162 0.039 RESID 679 (E): C 178.105 178.105 177.455 0.650 RESID 679 (E): CA 56.016 56.016 56.696 -0.680 RESID 679 (E): CB 30.890 30.890 30.725 0.165 RESID 679 (E): H 8.687 8.687 8.755 -0.068 RESID 680 (R): N 125.764 125.764 123.325 2.439 RESID 680 (R): HA 3.280 3.280 3.837 -0.557 RESID 680 (R): C 177.559 177.559 178.695 -1.136 RESID 680 (R): CA 61.054 61.054 59.536 1.518 RESID 680 (R): CB 29.868 29.868 29.869 -0.001 RESID 680 (R): H 9.191 9.191 8.753 0.438 RESID 681 (Q): N 118.109 118.109 117.914 0.195 RESID 681 (Q): HA 3.993 3.993 4.033 -0.040 RESID 681 (Q): C 178.252 178.252 178.370 -0.118 RESID 681 (Q): CA 59.599 59.599 59.583 0.016 RESID 681 (Q): CB 27.765 27.765 27.832 -0.067 RESID 681 (Q): H 9.085 9.085 8.647 0.438 RESID 682 (Q): N 118.128 118.128 117.938 0.190 RESID 682 (Q): HA 4.051 4.051 4.017 0.034 RESID 682 (Q): C 178.328 178.328 178.720 -0.392 RESID 682 (Q): CA 58.765 58.765 59.219 -0.454 RESID 682 (Q): CB 28.232 28.232 28.463 -0.231 RESID 682 (Q): H 7.287 7.287 7.833 -0.546 RESID 683 (T): N 116.436 116.436 116.456 -0.020 RESID 683 (T): HA 3.641 3.641 3.869 -0.229 RESID 683 (T): CA 67.504 67.504 67.614 -0.110 RESID 683 (T): CB 67.667 67.667 68.436 -0.769 RESID 683 (T): H 7.813 7.813 7.894 -0.081 RESID 684 (D): N 123.084 123.084 121.126 1.958 RESID 684 (D): HA 4.228 4.228 4.517 -0.289 RESID 684 (D): C 178.426 178.426 177.414 1.012 RESID 684 (D): CA 58.020 58.020 57.011 1.009 RESID 684 (D): CB 39.826 39.826 41.035 -1.209 RESID 684 (D): H 8.384 8.384 7.934 0.450 RESID 685 (N): N 116.068 116.068 116.790 -0.722 RESID 685 (N): HA 4.319 4.319 4.583 -0.264 RESID 685 (N): C 177.207 177.207 177.325 -0.118 RESID 685 (N): CA 55.747 55.747 54.882 0.865 RESID 685 (N): CB 38.197 38.197 38.645 -0.448 RESID 685 (N): H 7.667 7.667 8.146 -0.479 RESID 686 (L): N 120.906 120.906 120.267 0.639 RESID 686 (L): HA 4.169 4.169 4.177 -0.008 RESID 686 (L): C 179.394 179.394 177.757 1.637 RESID 686 (L): CA 57.821 57.821 57.337 0.484 RESID 686 (L): CB 42.692 42.692 41.963 0.729 RESID 686 (L): H 7.993 7.993 7.817 0.176 RESID 687 (L): N 114.941 114.941 112.806 2.135 RESID 687 (L): HA 4.051 4.051 4.658 -0.607 RESID 687 (L): C 178.742 178.742 176.525 2.217 RESID 687 (L): CA 56.437 56.437 54.022 2.415 RESID 687 (L): CB 42.842 42.842 40.864 1.978 RESID 687 (L): H 8.166 8.166 7.444 0.722 RESID 688 (K): N 118.446 118.446 118.163 0.283 RESID 688 (K): HA 3.713 3.713 4.140 -0.427 RESID 688 (K): C 177.260 177.260 177.749 -0.489 RESID 688 (K): CA 60.478 60.478 58.328 2.150 RESID 688 (K): CB 32.084 32.084 32.637 -0.553 RESID 688 (K): H 7.635 7.635 7.448 0.187 RESID 689 (S): N 111.039 111.039 112.408 -1.369 RESID 689 (S): HA 4.417 4.417 4.409 0.008 RESID 689 (S): C 174.495 174.495 174.884 -0.389 RESID 689 (S): CA 58.387 58.387 57.928 0.459 RESID 689 (S): CB 63.281 63.281 64.092 -0.811 RESID 689 (S): H 7.709 7.709 7.987 -0.278 RESID 690 (H): N 120.253 120.253 122.514 -2.261 RESID 690 (H): HA 4.576 4.576 4.515 0.061 RESID 690 (H): C 173.913 173.913 174.980 -1.067 RESID 690 (H): CA 56.076 56.076 57.474 -1.397 RESID 690 (H): CB 31.853 31.853 30.871 0.982 RESID 690 (H): H 7.647 7.647 7.870 -0.223 RESID 691 (A): N 120.403 120.403 123.962 -3.559 RESID 691 (A): HA 4.278 4.278 4.487 -0.209 RESID 691 (A): C 179.503 179.503 177.296 2.207 RESID 691 (A): CA 51.718 51.718 52.022 -0.304 RESID 691 (A): CB 20.269 20.269 20.077 0.192 RESID 691 (A): H 8.452 8.452 8.767 -0.315 RESID 692 (S): N 117.464 117.464 116.253 1.211 RESID 692 (S): HA 4.047 4.047 4.426 -0.379 RESID 692 (S): C 175.307 175.307 174.414 0.893 RESID 692 (S): CA 60.434 60.434 59.692 0.742 RESID 692 (S): CB 63.132 63.132 61.917 1.214 RESID 692 (S): H 9.002 9.002 8.812 0.190 RESID 693 (G): N 113.364 113.364 109.767 3.597 RESID 693 (G): C 174.739 174.739 172.428 2.311 RESID 693 (G): CA 44.850 44.850 45.861 -1.011 RESID 693 (G): H 9.873 9.873 8.290 1.583 RESID 694 (T): N 120.932 120.932 119.213 1.719 RESID 694 (T): HA 5.923 5.923 5.296 0.627 RESID 694 (T): C 173.253 173.253 173.370 -0.117 RESID 694 (T): CA 63.429 63.429 61.302 2.127 RESID 694 (T): CB 68.091 68.091 70.123 -2.032 RESID 694 (T): H 8.240 8.240 7.506 0.734 RESID 695 (Y): N 123.567 123.567 125.321 -1.754 RESID 695 (Y): HA 5.976 5.976 5.391 0.585 RESID 695 (Y): C 171.737 171.737 173.198 -1.461 RESID 695 (Y): CA 55.235 55.235 54.688 0.548 RESID 695 (Y): CB 44.289 44.289 40.766 3.523 RESID 695 (Y): H 8.765 8.765 8.576 0.189 RESID 696 (L): N 115.294 115.294 116.278 -0.984 RESID 696 (L): HA 5.103 5.103 5.292 -0.189 RESID 696 (L): C 174.368 174.368 174.698 -0.330 RESID 696 (L): CA 53.832 53.832 54.564 -0.732 RESID 696 (L): CB 46.294 46.294 46.718 -0.424 RESID 696 (L): H 9.008 9.008 8.943 0.065 RESID 697 (I): N 122.087 122.087 119.528 2.559 RESID 697 (I): HA 5.293 5.293 4.823 0.470 RESID 697 (I): C 173.625 173.625 174.355 -0.730 RESID 697 (I): CA 59.806 59.806 59.222 0.584 RESID 697 (I): CB 38.766 38.766 40.079 -1.313 RESID 697 (I): H 9.276 9.276 8.994 0.282 RESID 698 (R): N 123.307 123.307 124.636 -1.329 RESID 698 (R): HA 5.144 5.144 4.664 0.480 RESID 698 (R): C 173.789 173.789 174.154 -0.365 RESID 698 (R): CA 52.171 52.171 53.513 -1.342 RESID 698 (R): CB 33.426 33.426 33.961 -0.535 RESID 698 (R): H 9.032 9.032 8.172 0.860 RESID 699 (E): N 122.502 122.502 120.712 1.790 RESID 699 (E): HA 4.991 4.991 4.699 0.292 RESID 699 (E): C 175.788 175.788 175.182 0.606 RESID 699 (E): CA 54.839 54.839 55.200 -0.361 RESID 699 (E): CB 32.923 32.923 33.112 -0.189 RESID 699 (E): H 8.453 8.453 7.924 0.529 RESID 700 (R): N 125.039 125.039 124.503 0.536 RESID 700 (R): HA 4.654 4.654 4.847 -0.193 RESID 700 (R): H 8.844 8.844 7.843 1.001 RESID 701 (P): HA 4.215 4.215 4.275 -0.060 RESID 701 (P): C 176.485 176.485 176.218 0.267 RESID 701 (P): CA 64.030 64.030 63.508 0.522 RESID 701 (P): CB 31.450 31.450 31.871 -0.421 RESID 702 (A): N 120.718 120.718 127.588 -6.870 RESID 702 (A): HA 4.243 4.243 4.478 -0.235 RESID 702 (A): C 176.924 176.924 177.318 -0.394 RESID 702 (A): CA 52.068 52.068 51.713 0.355 RESID 702 (A): CB 19.427 19.427 20.692 -1.265 RESID 702 (A): H 8.217 8.217 8.081 0.136 RESID 703 (E): N 118.107 118.107 119.315 -1.208 RESID 703 (E): HA 4.305 4.305 4.167 0.138 RESID 703 (E): C 176.308 176.308 177.085 -0.777 RESID 703 (E): H 7.638 7.638 8.662 -1.024 RESID 704 (A): N 122.161 122.161 122.529 -0.368 RESID 704 (A): HA 4.135 4.135 4.391 -0.256 RESID 704 (A): C 178.439 178.439 177.048 1.391 RESID 704 (A): H 8.596 8.596 7.632 0.964 RESID 705 (E): HA 4.646 4.646 4.342 0.304 RESID 705 (E): C 175.340 175.340 175.691 -0.351 RESID 705 (E): H 7.642 7.642 8.274 -0.632 RESID 706 (R): N 122.871 122.871 122.809 0.062 RESID 706 (R): HA 4.640 4.640 4.461 0.179 RESID 706 (R): C 175.645 175.645 175.243 0.402 RESID 706 (R): H 8.163 8.163 8.627 -0.464 RESID 707 (F): N 113.719 113.719 116.592 -2.873 RESID 707 (F): HA 5.784 5.784 4.831 0.953 RESID 707 (F): C 174.536 174.536 174.092 0.444 RESID 707 (F): H 8.370 8.370 7.894 0.476 RESID 708 (A): N 119.650 119.650 121.815 -2.165 RESID 708 (A): HA 5.120 5.120 4.948 0.172 RESID 708 (A): C 175.964 175.964 175.362 0.602 RESID 708 (A): CA 51.013 51.013 51.050 -0.037 RESID 708 (A): CB 21.880 21.880 22.777 -0.897 RESID 708 (A): H 8.868 8.868 8.537 0.331 RESID 709 (I): N 121.077 121.077 120.407 0.670 RESID 709 (I): HA 4.647 4.647 4.674 -0.027 RESID 709 (I): C 175.049 175.049 174.900 0.149 RESID 709 (I): CA 60.499 60.499 60.792 -0.293 RESID 709 (I): CB 39.996 39.996 40.544 -0.548 RESID 709 (I): H 9.130 9.130 8.949 0.181 RESID 710 (S): N 125.122 125.122 122.663 2.459 RESID 710 (S): HA 5.454 5.454 5.122 0.332 RESID 710 (S): C 172.024 172.024 173.059 -1.035 RESID 710 (S): CA 57.614 57.614 57.129 0.485 RESID 710 (S): CB 64.989 64.989 65.347 -0.358 RESID 710 (S): H 9.204 9.204 8.705 0.499 RESID 711 (I): N 121.512 121.512 121.383 0.129 RESID 711 (I): HA 5.139 5.139 4.760 0.379 RESID 711 (I): C 173.093 173.093 173.733 -0.640 RESID 711 (I): CA 57.633 57.633 59.100 -1.467 RESID 711 (I): CB 42.823 42.823 43.383 -0.559 RESID 711 (I): H 8.825 8.825 8.492 0.333 RESID 712 (K): N 128.814 128.814 125.735 3.079 RESID 712 (K): HA 4.755 4.755 5.074 -0.319 RESID 712 (K): C 174.850 174.850 175.119 -0.269 RESID 712 (K): CA 54.245 54.245 54.583 -0.338 RESID 712 (K): CB 33.334 33.334 33.936 -0.602 RESID 712 (K): H 8.863 8.863 8.623 0.240 RESID 713 (F): N 130.119 130.119 124.965 5.154 RESID 713 (F): HA 4.868 4.868 4.658 0.210 RESID 713 (F): C 174.223 174.223 174.241 -0.018 RESID 713 (F): CA 58.149 58.149 57.272 0.877 RESID 713 (F): CB 41.602 41.602 43.387 -1.785 RESID 713 (F): H 9.373 9.373 8.511 0.862 RESID 714 (N): N 125.766 125.766 123.704 2.062 RESID 714 (N): HA 3.898 3.898 4.089 -0.191 RESID 714 (N): C 173.945 173.945 174.067 -0.122 RESID 714 (N): CA 55.006 55.006 54.109 0.897 RESID 714 (N): CB 35.962 35.962 37.522 -1.560 RESID 714 (N): H 8.364 8.364 8.227 0.137 RESID 715 (D): N 117.708 117.708 112.969 4.739 RESID 715 (D): HA 4.551 4.551 4.204 0.347 RESID 715 (D): C 174.766 174.766 174.800 -0.034 RESID 715 (D): CA 55.045 55.045 55.858 -0.813 RESID 715 (D): CB 40.577 40.577 39.683 0.894 RESID 715 (D): H 8.536 8.536 8.200 0.336 RESID 716 (E): N 118.715 118.715 116.669 2.046 RESID 716 (E): HA 4.665 4.665 4.601 0.063 RESID 716 (E): C 173.786 173.786 174.375 -0.589 RESID 716 (E): CA 54.942 54.942 55.168 -0.226 RESID 716 (E): CB 34.163 34.163 34.390 -0.227 RESID 716 (E): H 7.873 7.873 7.885 -0.012 RESID 717 (V): N 120.798 120.798 120.090 0.708 RESID 717 (V): HA 4.373 4.373 4.431 -0.058 RESID 717 (V): C 175.325 175.325 175.288 0.037 RESID 717 (V): CA 61.939 61.939 61.323 0.616 RESID 717 (V): CB 32.017 32.017 32.082 -0.065 RESID 717 (V): H 8.473 8.473 8.438 0.035 RESID 718 (K): N 127.136 127.136 127.259 -0.123 RESID 718 (K): HA 4.431 4.431 4.549 -0.118 RESID 718 (K): C 174.439 174.439 174.530 -0.091 RESID 718 (K): CA 52.809 52.809 53.796 -0.987 RESID 718 (K): CB 33.105 33.105 35.370 -2.265 RESID 718 (K): H 8.903 8.903 8.716 0.187 RESID 719 (H): N 119.956 119.956 120.053 -0.097 RESID 719 (H): HA 5.223 5.223 4.708 0.515 RESID 719 (H): C 175.173 175.173 174.203 0.970 RESID 719 (H): CA 55.160 55.160 55.265 -0.105 RESID 719 (H): CB 32.882 32.882 30.703 2.179 RESID 719 (H): H 8.422 8.422 8.391 0.031 RESID 720 (I): N 126.629 126.629 124.511 2.118 RESID 720 (I): HA 4.136 4.136 4.376 -0.240 RESID 720 (I): C 175.372 175.372 175.014 0.358 RESID 720 (I): CA 59.976 59.976 60.428 -0.452 RESID 720 (I): CB 41.028 41.028 40.244 0.784 RESID 720 (I): H 9.646 9.646 8.780 0.866 RESID 721 (K): N 127.276 127.276 124.144 3.132 RESID 721 (K): HA 4.227 4.227 4.618 -0.391 RESID 721 (K): C 174.877 174.877 175.317 -0.440 RESID 721 (K): CA 57.540 57.540 55.310 2.230 RESID 721 (K): CB 33.049 33.049 34.358 -1.308 RESID 721 (K): H 8.741 8.741 8.343 0.398 RESID 722 (V): N 123.343 123.343 123.067 0.276 RESID 722 (V): HA 4.173 4.173 4.511 -0.338 RESID 722 (V): C 174.522 174.522 174.639 -0.117 RESID 722 (V): CA 61.495 61.495 61.085 0.410 RESID 722 (V): CB 30.392 30.392 33.591 -3.199 RESID 722 (V): H 8.166 8.166 8.221 -0.055 RESID 723 (V): N 127.934 127.934 123.538 4.396 RESID 723 (V): HA 4.146 4.146 4.426 -0.280 RESID 723 (V): C 174.212 174.212 174.593 -0.381 RESID 723 (V): CA 61.751 61.751 60.947 0.804 RESID 723 (V): CB 33.279 33.279 34.215 -0.936 RESID 723 (V): H 8.469 8.469 7.968 0.501 RESID 724 (E): N 125.632 125.632 129.038 -3.406 RESID 724 (E): HA 5.156 5.156 5.193 -0.037 RESID 724 (E): C 175.573 175.573 175.622 -0.049 RESID 724 (E): CA 54.557 54.557 55.176 -0.619 RESID 724 (E): CB 32.441 32.441 31.324 1.117 RESID 724 (E): H 8.518 8.518 8.775 -0.257 RESID 725 (K): N 125.857 125.857 125.573 0.284 RESID 725 (K): HA 4.452 4.452 4.634 -0.182 RESID 725 (K): C 175.624 175.624 175.092 0.532 RESID 725 (K): CA 56.254 56.254 56.642 -0.388 RESID 725 (K): CB 35.041 35.041 35.497 -0.456 RESID 725 (K): H 8.671 8.671 9.199 -0.528 RESID 726 (D): N 127.302 127.302 121.226 6.076 RESID 726 (D): HA 4.191 4.191 4.443 -0.252 RESID 726 (D): C 174.291 174.291 175.386 -1.095 RESID 726 (D): CA 56.022 56.022 55.517 0.504 RESID 726 (D): CB 39.391 39.391 39.648 -0.257 RESID 726 (D): H 9.485 9.485 8.959 0.526 RESID 727 (N): N 110.250 110.250 110.242 0.008 RESID 727 (N): HA 4.223 4.223 4.241 -0.018 RESID 727 (N): C 173.825 173.825 173.699 0.126 RESID 727 (N): CA 54.672 54.672 54.768 -0.096 RESID 727 (N): CB 37.344 37.344 37.566 -0.222 RESID 727 (N): H 8.344 8.344 8.684 -0.340 RESID 728 (W): N 119.098 119.098 116.095 3.003 RESID 728 (W): HA 5.316 5.316 5.084 0.232 RESID 728 (W): C 174.989 174.989 174.649 0.340 RESID 728 (W): CA 56.712 56.712 56.687 0.025 RESID 728 (W): CB 33.343 33.343 33.378 -0.035 RESID 728 (W): H 8.050 8.050 7.776 0.274 RESID 729 (I): N 121.706 121.706 119.176 2.530 RESID 729 (I): HA 5.512 5.512 5.289 0.223 RESID 729 (I): C 175.265 175.265 173.769 1.496 RESID 729 (I): CA 58.794 58.794 60.421 -1.627 RESID 729 (I): CB 41.091 41.091 41.751 -0.660 RESID 729 (I): H 9.298 9.298 9.266 0.032 RESID 730 (H): N 121.063 121.063 126.154 -5.091 RESID 730 (H): HA 5.151 5.151 5.061 0.090 RESID 730 (H): C 173.774 173.774 174.579 -0.805 RESID 730 (H): CA 56.519 56.519 56.349 0.170 RESID 730 (H): CB 32.509 32.509 33.532 -1.023 RESID 730 (H): H 9.024 9.024 8.826 0.198 RESID 731 (I): N 112.363 112.363 121.155 -8.792 RESID 731 (I): HA 4.896 4.896 4.261 0.635 RESID 731 (I): CA 62.302 62.302 62.749 -0.447 RESID 731 (I): CB 39.387 39.387 38.633 0.754 RESID 731 (I): H 9.425 9.425 8.257 1.168 RESID 732 (T): N 117.292 117.292 113.213 4.079 RESID 732 (T): HA 4.679 4.679 4.415 0.264 RESID 732 (T): C 173.467 173.467 173.470 -0.003 RESID 732 (T): CA 59.795 59.795 59.906 -0.111 RESID 732 (T): CB 69.896 69.896 70.745 -0.849 RESID 732 (T): H 8.421 8.421 6.852 1.569 RESID 733 (E): N 123.689 123.689 120.701 2.988 RESID 733 (E): HA 2.974 2.974 4.679 -1.705 RESID 733 (E): C 175.819 175.819 175.409 0.410 RESID 733 (E): CA 58.898 58.898 56.671 2.227 RESID 733 (E): CB 28.991 28.991 28.905 0.086 RESID 733 (E): H 8.615 8.615 8.620 -0.005 RESID 734 (A): N 117.705 117.705 122.421 -4.716 RESID 734 (A): HA 3.912 3.912 4.412 -0.500 RESID 734 (A): C 177.024 177.024 177.023 0.001 RESID 734 (A): CA 53.262 53.262 53.079 0.183 RESID 734 (A): CB 19.797 19.797 21.015 -1.218 RESID 734 (A): H 7.654 7.654 8.257 -0.603 RESID 735 (K): N 119.239 119.239 118.291 0.948 RESID 735 (K): HA 4.091 4.091 4.064 0.027 RESID 735 (K): C 172.048 172.048 173.431 -1.383 RESID 735 (K): CA 54.373 54.373 55.587 -1.214 RESID 735 (K): CB 33.343 33.343 35.151 -1.808 RESID 735 (K): H 7.214 7.214 7.369 -0.155 RESID 736 (K): N 123.194 123.194 122.643 0.551 RESID 736 (K): HA 4.737 4.737 4.173 0.564 RESID 736 (K): C 174.901 174.901 175.883 -0.982 RESID 736 (K): CA 54.703 54.703 55.851 -1.148 RESID 736 (K): CB 35.093 35.093 33.026 2.067 RESID 736 (K): H 7.850 7.850 7.709 0.141 RESID 737 (F): N 117.645 117.645 122.577 -4.932 RESID 737 (F): HA 4.926 4.926 5.010 -0.084 RESID 737 (F): C 175.500 175.500 175.710 -0.210 RESID 737 (F): CA 56.913 56.913 57.676 -0.763 RESID 737 (F): CB 43.468 43.468 42.129 1.339 RESID 737 (F): H 9.079 9.079 9.043 0.036 RESID 738 (D): N 119.264 119.264 121.266 -2.002 RESID 738 (D): HA 4.717 4.717 4.196 0.521 RESID 738 (D): C 176.014 176.014 176.914 -0.900 RESID 738 (D): CA 55.645 55.645 56.505 -0.860 RESID 738 (D): CB 41.720 41.720 41.546 0.174 RESID 738 (D): H 9.332 9.332 8.710 0.622 RESID 739 (S): N 108.541 108.541 111.166 -2.625 RESID 739 (S): HA 4.649 4.649 4.688 -0.039 RESID 739 (S): C 173.719 173.719 174.305 -0.586 RESID 739 (S): CA 57.148 57.148 56.444 0.704 RESID 739 (S): CB 66.475 66.475 66.997 -0.522 RESID 739 (S): H 7.379 7.379 7.505 -0.126 RESID 740 (L): N 122.926 122.926 122.441 0.485 RESID 740 (L): HA 3.756 3.756 3.946 -0.190 RESID 740 (L): C 177.267 177.267 177.792 -0.525 RESID 740 (L): CA 57.834 57.834 57.998 -0.164 RESID 740 (L): CB 40.583 40.583 41.624 -1.041 RESID 740 (L): H 8.939 8.939 8.865 0.074 RESID 741 (L): N 116.722 116.722 117.457 -0.735 RESID 741 (L): HA 3.775 3.775 3.722 0.053 RESID 741 (L): C 177.528 177.528 178.076 -0.548 RESID 741 (L): CA 58.139 58.139 58.053 0.086 RESID 741 (L): CB 41.677 41.677 41.280 0.397 RESID 741 (L): H 7.814 7.814 7.483 0.331 RESID 742 (E): N 116.747 116.747 119.417 -2.670 RESID 742 (E): HA 3.867 3.867 3.974 -0.107 RESID 742 (E): C 178.282 178.282 178.727 -0.445 RESID 742 (E): CA 59.139 59.139 59.115 0.023 RESID 742 (E): CB 30.433 30.433 29.459 0.974 RESID 742 (E): H 7.541 7.541 7.706 -0.165 RESID 743 (L): N 122.157 122.157 120.800 1.357 RESID 743 (L): HA 1.963 1.963 2.014 -0.051 RESID 743 (L): C 177.315 177.315 178.131 -0.816 RESID 743 (L): CA 58.739 58.739 57.239 1.500 RESID 743 (L): CB 41.715 41.715 41.757 -0.042 RESID 743 (L): H 7.076 7.076 7.346 -0.270 RESID 744 (V): N 119.754 119.754 117.534 2.220 RESID 744 (V): HA 2.790 2.790 3.418 -0.628 RESID 744 (V): C 177.621 177.621 178.261 -0.640 RESID 744 (V): CA 66.844 66.844 65.387 1.457 RESID 744 (V): CB 30.965 30.965 30.127 0.838 RESID 744 (V): H 8.116 8.116 7.419 0.697 RESID 745 (E): N 116.169 116.169 119.848 -3.679 RESID 745 (E): HA 3.715 3.715 3.825 -0.110 RESID 745 (E): C 179.560 179.560 179.068 0.492 RESID 745 (E): CA 59.322 59.322 59.790 -0.468 RESID 745 (E): CB 29.086 29.086 29.321 -0.235 RESID 745 (E): H 8.168 8.168 7.491 0.677 RESID 746 (Y): N 120.022 120.022 120.548 -0.526 RESID 746 (Y): HA 4.093 4.093 4.213 -0.120 RESID 746 (Y): C 180.010 180.010 177.972 2.038 RESID 746 (Y): CA 62.594 62.594 62.224 0.370 RESID 746 (Y): CB 38.828 38.828 38.809 0.019 RESID 746 (Y): H 7.774 7.774 7.600 0.174 RESID 747 (Y): N 118.480 118.480 118.049 0.431 RESID 747 (Y): HA 5.055 5.055 4.690 0.365 RESID 747 (Y): C 175.796 175.796 178.717 -2.921 RESID 747 (Y): CA 61.137 61.137 61.466 -0.329 RESID 747 (Y): CB 36.930 36.930 38.116 -1.186 RESID 747 (Y): H 7.782 7.782 7.894 -0.112 RESID 748 (Q): N 118.696 118.696 117.083 1.613 RESID 748 (Q): HA 4.389 4.389 4.063 0.326 RESID 748 (Q): C 177.777 177.777 176.763 1.014 RESID 748 (Q): CA 57.717 57.717 58.818 -1.101 RESID 748 (Q): CB 28.520 28.520 28.776 -0.256 RESID 748 (Q): H 7.838 7.838 8.248 -0.410 RESID 749 (C): N 111.118 111.118 115.398 -4.280 RESID 749 (C): HA 4.602 4.602 4.467 0.135 RESID 749 (C): C 172.887 172.887 174.787 -1.900 RESID 749 (C): CA 57.434 57.434 58.295 -0.861 RESID 749 (C): CB 29.266 29.266 29.803 -0.537 RESID 749 (C): H 7.145 7.145 7.416 -0.271 RESID 750 (H): N 120.227 120.227 120.208 0.019 RESID 750 (H): HA 4.332 4.332 4.540 -0.208 RESID 750 (H): C 171.842 171.842 174.376 -2.534 RESID 750 (H): CA 55.077 55.077 55.454 -0.377 RESID 750 (H): CB 29.376 29.376 31.627 -2.251 RESID 750 (H): H 7.470 7.470 8.211 -0.741 RESID 751 (S): N 113.120 113.120 118.687 -5.567 RESID 751 (S): HA 3.782 3.782 4.457 -0.675 RESID 751 (S): C 176.653 176.653 175.359 1.294 RESID 751 (S): CA 57.812 57.812 58.912 -1.100 RESID 751 (S): CB 62.783 62.783 63.884 -1.101 RESID 751 (S): H 8.404 8.404 8.861 -0.457 RESID 752 (L): N 127.293 127.293 122.316 4.977 RESID 752 (L): HA 4.069 4.069 4.687 -0.618 RESID 752 (L): C 177.524 177.524 177.729 -0.205 RESID 752 (L): CA 57.396 57.396 55.736 1.660 RESID 752 (L): CB 42.487 42.487 41.447 1.040 RESID 752 (L): H 8.553 8.553 8.611 -0.058 RESID 753 (K): N 122.249 122.249 119.231 3.018 RESID 753 (K): HA 4.328 4.328 4.403 -0.075 RESID 753 (K): C 176.426 176.426 178.097 -1.671 RESID 753 (K): CA 57.554 57.554 58.476 -0.922 RESID 753 (K): CB 32.174 32.174 31.529 0.645 RESID 753 (K): H 8.303 8.303 8.345 -0.042 RESID 754 (E): N 115.401 115.401 119.704 -4.303 RESID 754 (E): HA 4.085 4.085 4.099 -0.014 RESID 754 (E): C 176.838 176.838 178.022 -1.184 RESID 754 (E): CA 58.097 58.097 58.785 -0.688 RESID 754 (E): CB 29.500 29.500 29.526 -0.025 RESID 754 (E): H 7.188 7.188 7.998 -0.810 RESID 755 (S): N 113.852 113.852 113.447 0.405 RESID 755 (S): HA 4.402 4.402 4.449 -0.047 RESID 755 (S): C 172.067 172.067 174.382 -2.315 RESID 755 (S): CA 59.448 59.448 59.633 -0.185 RESID 755 (S): CB 65.680 65.680 64.733 0.947 RESID 755 (S): H 7.838 7.838 7.751 0.087 RESID 756 (F): N 121.742 121.742 122.349 -0.607 RESID 756 (F): HA 4.570 4.570 4.785 -0.215 RESID 756 (F): C 174.941 174.941 175.734 -0.793 RESID 756 (F): CA 56.748 56.748 56.792 -0.044 RESID 756 (F): CB 40.281 40.281 40.086 0.195 RESID 756 (F): H 8.223 8.223 8.845 -0.622 RESID 757 (K): N 122.713 122.713 127.016 -4.303 RESID 757 (K): HA 4.071 4.071 4.003 0.068 RESID 757 (K): C 176.793 176.793 177.369 -0.576 RESID 757 (K): CA 59.157 59.157 59.340 -0.183 RESID 757 (K): CB 32.333 32.333 32.489 -0.156 RESID 757 (K): H 8.388 8.388 8.766 -0.378 RESID 758 (Q): N 114.972 114.972 115.760 -0.788 RESID 758 (Q): HA 4.161 4.161 4.292 -0.131 RESID 758 (Q): C 175.591 175.591 176.175 -0.584 RESID 758 (Q): CA 56.469 56.469 56.795 -0.326 RESID 758 (Q): CB 27.987 27.987 28.600 -0.613 RESID 758 (Q): H 8.662 8.662 8.439 0.223 RESID 759 (L): N 124.472 124.472 123.012 1.460 RESID 759 (L): HA 3.679 3.679 4.610 -0.931 RESID 759 (L): C 173.228 173.228 174.918 -1.690 RESID 759 (L): CA 52.325 52.325 54.148 -1.823 RESID 759 (L): CB 41.512 41.512 42.133 -0.621 RESID 759 (L): H 7.884 7.884 7.629 0.255 RESID 760 (D): N 119.321 119.321 127.048 -7.727 RESID 760 (D): HA 4.485 4.485 4.853 -0.368 RESID 760 (D): C 173.467 173.467 175.253 -1.786 RESID 760 (D): CA 52.125 52.125 53.455 -1.330 RESID 760 (D): CB 39.028 39.028 40.053 -1.025 RESID 760 (D): H 6.594 6.594 8.288 -1.694 RESID 761 (T): N 117.213 117.213 115.448 1.765 RESID 761 (T): HA 4.643 4.643 4.376 0.267 RESID 761 (T): C 172.158 172.158 172.239 -0.081 RESID 761 (T): CA 60.197 60.197 59.928 0.269 RESID 761 (T): CB 69.046 69.046 70.240 -1.194 RESID 761 (T): H 7.637 7.637 7.415 0.222 RESID 762 (T): N 114.193 114.193 114.115 0.078 RESID 762 (T): HA 4.569 4.569 4.556 0.013 RESID 762 (T): C 175.698 175.698 173.720 1.978 RESID 762 (T): CA 60.808 60.808 59.743 1.065 RESID 762 (T): CB 70.636 70.636 71.351 -0.715 RESID 762 (T): H 7.284 7.284 8.112 -0.828 RESID 763 (L): N 117.473 117.473 121.970 -4.497 RESID 763 (L): HA 3.463 3.463 4.539 -1.076 RESID 763 (L): C 174.348 174.348 177.076 -2.728 RESID 763 (L): CA 53.982 53.982 53.778 0.204 RESID 763 (L): CB 35.683 35.683 39.472 -3.789 RESID 763 (L): H 8.093 8.093 8.624 -0.531 RESID 764 (K): N 127.491 127.491 124.106 3.385 RESID 764 (K): HA 3.958 3.958 4.087 -0.129 RESID 764 (K): C 176.734 176.734 176.164 0.570 RESID 764 (K): CA 59.696 59.696 57.881 1.815 RESID 764 (K): CB 35.167 35.167 33.648 1.519 RESID 764 (K): H 7.118 7.118 8.334 -1.216 RESID 765 (Y): N 115.804 115.804 114.718 1.086 RESID 765 (Y): HA 5.464 5.464 4.627 0.837 RESID 765 (Y): C 172.048 172.048 171.981 0.067 RESID 765 (Y): CA 52.519 52.519 54.717 -2.198 RESID 765 (Y): CB 40.376 40.376 38.929 1.447 RESID 765 (Y): H 7.848 7.848 7.700 0.148 RESID 766 (P): HA 3.626 3.626 3.942 -0.316 RESID 766 (P): C 180.469 180.469 176.300 4.169 RESID 767 (Y): N 122.791 122.791 115.073 7.718 RESID 767 (Y): HA 3.784 3.784 4.116 -0.332 RESID 767 (Y): C 174.575 174.575 177.795 -3.220 RESID 767 (Y): CA 60.986 60.986 59.202 1.784 RESID 767 (Y): CB 37.626 37.626 37.579 0.047 RESID 767 (Y): H 8.306 8.306 7.844 0.462 RESID 768 (K): N 118.817 118.817 121.197 -2.380 RESID 768 (K): HA 3.903 3.903 3.832 0.071 RESID 768 (K): C 176.259 176.259 176.447 -0.188 RESID 768 (K): CA 56.595 56.595 58.555 -1.960 RESID 768 (K): CB 32.605 32.605 32.110 0.495 RESID 768 (K): H 6.785 6.785 7.978 -1.193 RESID 769 (S): N 114.539 114.539 112.763 1.776 RESID 769 (S): HA 4.317 4.317 4.536 -0.219 RESID 769 (S): C 174.092 174.092 172.794 1.298 RESID 769 (S): CA 58.647 58.647 58.820 -0.173 RESID 769 (S): CB 63.883 63.883 63.892 -0.009 RESID 769 (S): H 7.765 7.765 7.968 -0.203 RESID 770 (R): N 122.458 122.458 125.376 -2.918 RESID 770 (R): HA 4.322 4.322 4.485 -0.163 RESID 770 (R): C 175.130 175.130 175.652 -0.522 RESID 770 (R): CA 55.664 55.664 55.575 0.089 RESID 770 (R): CB 30.880 30.880 31.106 -0.226 RESID 770 (R): H 8.082 8.082 8.599 -0.517 N HA C CA CB H RESID 662 (P): ----- -0.218 -0.137 0.700 -0.698 ----- RESID 663 (S): -1.093 -0.186 -0.698 -1.177 0.361 -0.176 RESID 664 (R): 1.516 0.075 0.220 -0.867 0.032 0.243 RESID 665 (E): 3.666 -0.167 0.947 0.583 -1.234 0.419 RESID 666 (I): 0.890 -0.313 -1.412 0.454 0.195 -0.104 RESID 667 (D): -0.730 0.102 1.186 -0.268 0.571 -0.350 RESID 668 (Y): 4.492 0.349 -0.942 1.965 -1.165 1.254 RESID 669 (T): -2.100 -0.102 -0.116 -0.075 0.779 0.239 RESID 670 (A): -1.667 -0.163 -0.133 -0.719 0.314 -0.017 RESID 671 (Y): 0.205 -0.451 0.477 1.889 -0.829 0.369 RESID 672 (P): ----- -0.120 -3.568 -0.554 -0.961 ----- RESID 673 (W): -7.664 -0.106 -1.205 -6.206 3.261 -2.190 RESID 674 (F): 4.991 0.292 -1.114 0.677 -0.866 -0.406 RESID 675 (A): 3.918 -0.071 0.162 -0.258 1.211 1.024 RESID 676 (G): ----- ----- 0.703 1.976 ----- ----- RESID 677 (N): 3.272 0.179 0.075 -0.438 -0.467 0.128 RESID 678 (M): 0.450 -0.355 -0.299 1.401 0.848 -0.564 RESID 679 (E): 1.806 0.039 0.650 -0.680 0.165 -0.068 RESID 680 (R): 2.439 -0.557 -1.136 1.518 -0.001 0.438 RESID 681 (Q): 0.195 -0.040 -0.118 0.016 -0.067 0.438 RESID 682 (Q): 0.190 0.034 -0.392 -0.454 -0.231 -0.546 RESID 683 (T): -0.020 -0.229 ----- -0.110 -0.769 -0.081 RESID 684 (D): 1.958 -0.289 1.012 1.009 -1.209 0.450 RESID 685 (N): -0.722 -0.264 -0.118 0.865 -0.448 -0.479 RESID 686 (L): 0.639 -0.008 1.637 0.484 0.729 0.176 RESID 687 (L): 2.135 -0.607 2.217 2.415 1.978 0.722 RESID 688 (K): 0.283 -0.427 -0.489 2.150 -0.553 0.187 RESID 689 (S): -1.369 0.008 -0.389 0.459 -0.811 -0.278 RESID 690 (H): -2.261 0.061 -1.067 -1.397 0.982 -0.223 RESID 691 (A): -3.559 -0.209 2.207 -0.304 0.192 -0.315 RESID 692 (S): 1.211 -0.379 0.893 0.742 1.214 0.190 RESID 693 (G): 3.597 ----- 2.311 -1.011 ----- 1.583 RESID 694 (T): 1.719 0.627 -0.117 2.127 -2.032 0.734 RESID 695 (Y): -1.754 0.585 -1.461 0.548 3.523 0.189 RESID 696 (L): -0.984 -0.189 -0.330 -0.732 -0.424 0.065 RESID 697 (I): 2.559 0.470 -0.730 0.584 -1.313 0.282 RESID 698 (R): -1.329 0.480 -0.365 -1.342 -0.535 0.860 RESID 699 (E): 1.790 0.292 0.606 -0.361 -0.189 0.529 RESID 700 (R): 0.536 -0.193 ----- ----- ----- 1.001 RESID 701 (P): ----- -0.060 0.267 0.522 -0.421 ----- RESID 702 (A): -6.870 -0.235 -0.394 0.355 -1.265 0.136 RESID 703 (E): -1.208 0.138 -0.777 ----- ----- -1.024 RESID 704 (A): -0.368 -0.256 1.391 ----- ----- 0.964 RESID 705 (E): ----- 0.304 -0.351 ----- ----- -0.632 RESID 706 (R): 0.062 0.179 0.402 ----- ----- -0.464 RESID 707 (F): -2.873 0.953 0.444 ----- ----- 0.476 RESID 708 (A): -2.165 0.172 0.602 -0.037 -0.897 0.331 RESID 709 (I): 0.670 -0.027 0.149 -0.293 -0.548 0.181 RESID 710 (S): 2.459 0.332 -1.035 0.485 -0.358 0.499 RESID 711 (I): 0.129 0.379 -0.640 -1.467 -0.559 0.333 RESID 712 (K): 3.079 -0.319 -0.269 -0.338 -0.602 0.240 RESID 713 (F): 5.154 0.210 -0.018 0.877 -1.785 0.862 RESID 714 (N): 2.062 -0.191 -0.122 0.897 -1.560 0.137 RESID 715 (D): 4.739 0.347 -0.034 -0.813 0.894 0.336 RESID 716 (E): 2.046 0.063 -0.589 -0.226 -0.227 -0.012 RESID 717 (V): 0.708 -0.058 0.037 0.616 -0.065 0.035 RESID 718 (K): -0.123 -0.118 -0.091 -0.987 -2.265 0.187 RESID 719 (H): -0.097 0.515 0.970 -0.105 2.179 0.031 RESID 720 (I): 2.118 -0.240 0.358 -0.452 0.784 0.866 RESID 721 (K): 3.132 -0.391 -0.440 2.230 -1.308 0.398 RESID 722 (V): 0.276 -0.338 -0.117 0.410 -3.199 -0.055 RESID 723 (V): 4.396 -0.280 -0.381 0.804 -0.936 0.501 RESID 724 (E): -3.406 -0.037 -0.049 -0.619 1.117 -0.257 RESID 725 (K): 0.284 -0.182 0.532 -0.388 -0.456 -0.528 RESID 726 (D): 6.076 -0.252 -1.095 0.504 -0.257 0.526 RESID 727 (N): 0.008 -0.018 0.126 -0.096 -0.222 -0.340 RESID 728 (W): 3.003 0.232 0.340 0.025 -0.035 0.274 RESID 729 (I): 2.530 0.223 1.496 -1.627 -0.660 0.032 RESID 730 (H): -5.091 0.090 -0.805 0.170 -1.023 0.198 RESID 731 (I): -8.792 0.635 ----- -0.447 0.754 1.168 RESID 732 (T): 4.079 0.264 -0.003 -0.111 -0.849 1.569 RESID 733 (E): 2.988 -1.705 0.410 2.227 0.086 -0.005 RESID 734 (A): -4.716 -0.500 0.001 0.183 -1.218 -0.603 RESID 735 (K): 0.948 0.027 -1.383 -1.214 -1.808 -0.155 RESID 736 (K): 0.551 0.564 -0.982 -1.148 2.067 0.141 RESID 737 (F): -4.932 -0.084 -0.210 -0.763 1.339 0.036 RESID 738 (D): -2.002 0.521 -0.900 -0.860 0.174 0.622 RESID 739 (S): -2.625 -0.039 -0.586 0.704 -0.522 -0.126 RESID 740 (L): 0.485 -0.190 -0.525 -0.164 -1.041 0.074 RESID 741 (L): -0.735 0.053 -0.548 0.086 0.397 0.331 RESID 742 (E): -2.670 -0.107 -0.445 0.023 0.974 -0.165 RESID 743 (L): 1.357 -0.051 -0.816 1.500 -0.042 -0.270 RESID 744 (V): 2.220 -0.628 -0.640 1.457 0.838 0.697 RESID 745 (E): -3.679 -0.110 0.492 -0.468 -0.235 0.677 RESID 746 (Y): -0.526 -0.120 2.038 0.370 0.019 0.174 RESID 747 (Y): 0.431 0.365 -2.921 -0.329 -1.186 -0.112 RESID 748 (Q): 1.613 0.326 1.014 -1.101 -0.256 -0.410 RESID 749 (C): -4.280 0.135 -1.900 -0.861 -0.537 -0.271 RESID 750 (H): 0.019 -0.208 -2.534 -0.377 -2.251 -0.741 RESID 751 (S): -5.567 -0.675 1.294 -1.100 -1.101 -0.457 RESID 752 (L): 4.977 -0.618 -0.205 1.660 1.040 -0.058 RESID 753 (K): 3.018 -0.075 -1.671 -0.922 0.645 -0.042 RESID 754 (E): -4.303 -0.014 -1.184 -0.688 -0.025 -0.810 RESID 755 (S): 0.405 -0.047 -2.315 -0.185 0.947 0.087 RESID 756 (F): -0.607 -0.215 -0.793 -0.044 0.195 -0.622 RESID 757 (K): -4.303 0.068 -0.576 -0.183 -0.156 -0.378 RESID 758 (Q): -0.788 -0.131 -0.584 -0.326 -0.613 0.223 RESID 759 (L): 1.460 -0.931 -1.690 -1.823 -0.621 0.255 RESID 760 (D): -7.727 -0.368 -1.786 -1.330 -1.025 -1.694 RESID 761 (T): 1.765 0.267 -0.081 0.269 -1.194 0.222 RESID 762 (T): 0.078 0.013 1.978 1.065 -0.715 -0.828 RESID 763 (L): -4.497 -1.076 -2.728 0.204 -3.789 -0.531 RESID 764 (K): 3.385 -0.129 0.570 1.815 1.519 -1.216 RESID 765 (Y): 1.086 0.837 0.067 -2.198 1.447 0.148 RESID 766 (P): ----- -0.316 4.169 ----- ----- ----- RESID 767 (Y): 7.718 -0.332 -3.220 1.784 0.047 0.462 RESID 768 (K): -2.380 0.071 -0.188 -1.960 0.495 -1.193 RESID 769 (S): 1.776 -0.219 1.298 -0.173 -0.009 -0.203 RESID 770 (R): -2.918 -0.163 -0.522 0.089 -0.226 -0.517 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 104 Average Difference: -0.119 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 112 Average Difference: 0.052 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 106 Average Difference: 0.186 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 103 Average Difference: 0.004 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 101 Average Difference: 0.182 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 105 Average Difference: -0.052 +/- 0.598 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.054 1.492 RESID 660 (R): HA 4.576 4.576 4.463 0.113 RESID 660 (R): CA 53.850 53.850 55.329 -1.479 RESID 660 (R): CB 30.347 30.347 29.545 0.802 RESID 660 (R): H 8.258 8.258 8.341 -0.083 RESID 662 (P): HA 4.356 4.356 4.485 -0.129 RESID 662 (P): C 177.047 177.047 176.811 0.236 RESID 662 (P): CA 63.221 63.221 62.680 0.541 RESID 662 (P): CB 31.975 31.975 32.436 -0.461 RESID 663 (S): N 116.108 116.108 113.461 2.647 RESID 663 (S): HA 4.335 4.335 4.557 -0.222 RESID 663 (S): C 174.708 174.708 175.501 -0.793 RESID 663 (S): CA 58.639 58.639 59.051 -0.412 RESID 663 (S): CB 63.849 63.849 63.650 0.199 RESID 663 (S): H 8.385 8.385 8.253 0.132 RESID 664 (R): N 122.132 122.132 120.329 1.803 RESID 664 (R): HA 4.319 4.319 4.166 0.153 RESID 664 (R): C 175.951 175.951 176.094 -0.143 RESID 664 (R): CA 55.931 55.931 57.153 -1.222 RESID 664 (R): CB 30.832 30.832 30.221 0.611 RESID 664 (R): H 8.347 8.347 8.195 0.152 RESID 665 (E): N 122.268 122.268 119.075 3.193 RESID 665 (E): HA 4.262 4.262 4.397 -0.135 RESID 665 (E): C 175.809 175.809 174.771 1.038 RESID 665 (E): CA 56.170 56.170 55.524 0.646 RESID 665 (E): CB 29.908 29.908 31.183 -1.275 RESID 665 (E): H 8.336 8.336 7.860 0.476 RESID 666 (I): N 123.984 123.984 123.374 0.610 RESID 666 (I): HA 3.780 3.780 4.062 -0.282 RESID 666 (I): C 174.325 174.325 175.941 -1.616 RESID 666 (I): CA 60.809 60.809 60.839 -0.030 RESID 666 (I): CB 39.233 39.233 38.594 0.639 RESID 666 (I): H 7.920 7.920 8.082 -0.162 RESID 667 (D): N 124.228 124.228 126.093 -1.865 RESID 667 (D): HA 4.568 4.568 4.658 -0.090 RESID 667 (D): C 177.001 177.001 176.152 0.849 RESID 667 (D): CA 51.991 51.991 52.806 -0.815 RESID 667 (D): CB 40.310 40.310 39.897 0.413 RESID 667 (D): H 8.072 8.072 8.477 -0.405 RESID 668 (Y): N 125.329 125.329 120.384 4.945 RESID 668 (Y): HA 4.128 4.128 4.267 -0.139 RESID 668 (Y): C 175.901 175.901 177.340 -1.439 RESID 668 (Y): CA 60.557 60.557 59.736 0.821 RESID 668 (Y): CB 36.166 36.166 37.293 -1.127 RESID 668 (Y): H 8.493 8.493 7.751 0.742 RESID 669 (T): N 108.533 108.533 109.482 -0.949 RESID 669 (T): HA 4.082 4.082 3.521 0.561 RESID 669 (T): C 175.170 175.170 175.098 0.072 RESID 669 (T): CA 64.701 64.701 63.936 0.765 RESID 669 (T): CB 68.924 68.924 68.456 0.468 RESID 669 (T): H 7.948 7.948 7.687 0.261 RESID 670 (A): N 121.252 121.252 123.180 -1.928 RESID 670 (A): HA 4.023 4.023 4.074 -0.051 RESID 670 (A): C 177.747 177.747 177.954 -0.207 RESID 670 (A): CA 52.499 52.499 52.968 -0.469 RESID 670 (A): CB 19.227 19.227 18.782 0.445 RESID 670 (A): H 7.366 7.366 7.266 0.100 RESID 671 (Y): N 117.895 117.895 118.297 -0.402 RESID 671 (Y): HA 4.252 4.252 4.212 0.040 RESID 671 (Y): C 176.545 176.545 174.942 1.603 RESID 671 (Y): CA 56.472 56.472 56.433 0.039 RESID 671 (Y): CB 36.559 36.559 37.559 -1.000 RESID 671 (Y): H 7.490 7.490 7.398 0.092 RESID 672 (P): HA 4.300 4.300 4.184 0.116 RESID 672 (P): C 173.638 173.638 176.700 -3.062 RESID 672 (P): CA 63.751 63.751 64.831 -1.079 RESID 672 (P): CB 31.244 31.244 31.972 -0.728 RESID 673 (W): N 109.940 109.940 115.071 -5.131 RESID 673 (W): HA 4.706 4.706 4.639 0.066 RESID 673 (W): C 175.471 175.471 177.157 -1.686 RESID 673 (W): CA 52.850 52.850 55.490 -2.640 RESID 673 (W): CB 32.436 32.436 28.523 3.913 RESID 673 (W): H 6.184 6.184 7.411 -1.227 RESID 674 (F): N 123.228 123.228 121.326 1.902 RESID 674 (F): HA 5.101 5.101 4.883 0.218 RESID 674 (F): C 174.684 174.684 174.561 0.123 RESID 674 (F): CA 59.566 59.566 58.985 0.581 RESID 674 (F): CB 39.968 39.968 40.557 -0.589 RESID 674 (F): H 7.585 7.585 7.878 -0.293 RESID 675 (A): N 130.573 130.573 128.809 1.764 RESID 675 (A): HA 4.842 4.842 5.000 -0.158 RESID 675 (A): C 177.161 177.161 176.334 0.827 RESID 675 (A): CA 51.168 51.168 50.224 0.944 RESID 675 (A): CB 21.968 21.968 22.315 -0.347 RESID 675 (A): H 9.004 9.004 8.215 0.789 RESID 676 (G): C 174.000 174.000 174.105 -0.105 RESID 676 (G): CA 46.490 46.490 44.389 2.102 RESID 677 (N): N 124.182 124.182 118.924 5.258 RESID 677 (N): HA 5.006 5.006 4.546 0.460 RESID 677 (N): C 174.916 174.916 175.140 -0.224 RESID 677 (N): CA 52.605 52.605 53.836 -1.231 RESID 677 (N): CB 37.065 37.065 38.159 -1.094 RESID 677 (N): H 8.657 8.657 8.658 -0.001 RESID 678 (M): N 122.806 122.806 121.970 0.836 RESID 678 (M): HA 4.173 4.173 4.453 -0.280 RESID 678 (M): C 175.317 175.317 175.801 -0.484 RESID 678 (M): CA 56.274 56.274 54.838 1.436 RESID 678 (M): CB 35.581 35.581 33.910 1.671 RESID 678 (M): H 7.158 7.158 8.241 -1.083 RESID 679 (E): N 124.655 124.655 119.450 5.205 RESID 679 (E): HA 4.201 4.201 4.463 -0.262 RESID 679 (E): C 178.105 178.105 177.764 0.341 RESID 679 (E): CA 56.016 56.016 55.435 0.581 RESID 679 (E): CB 30.890 30.890 30.889 0.001 RESID 679 (E): H 8.687 8.687 8.632 0.055 RESID 680 (R): N 125.764 125.764 123.133 2.631 RESID 680 (R): HA 3.280 3.280 4.017 -0.737 RESID 680 (R): C 177.559 177.559 178.922 -1.363 RESID 680 (R): CA 61.054 61.054 60.652 0.402 RESID 680 (R): CB 29.868 29.868 30.428 -0.560 RESID 680 (R): H 9.191 9.191 8.732 0.459 RESID 681 (Q): N 118.109 118.109 118.980 -0.871 RESID 681 (Q): HA 3.993 3.993 4.041 -0.048 RESID 681 (Q): C 178.252 178.252 178.172 0.080 RESID 681 (Q): CA 59.599 59.599 59.468 0.131 RESID 681 (Q): CB 27.765 27.765 27.842 -0.077 RESID 681 (Q): H 9.085 9.085 8.622 0.463 RESID 682 (Q): N 118.128 118.128 117.526 0.602 RESID 682 (Q): HA 4.051 4.051 4.050 0.001 RESID 682 (Q): C 178.328 178.328 178.654 -0.326 RESID 682 (Q): CA 58.765 58.765 59.354 -0.589 RESID 682 (Q): CB 28.232 28.232 28.396 -0.164 RESID 682 (Q): H 7.287 7.287 8.629 -1.342 RESID 683 (T): N 116.436 116.436 116.293 0.143 RESID 683 (T): HA 3.641 3.641 3.889 -0.248 RESID 683 (T): CA 67.504 67.504 66.890 0.614 RESID 683 (T): CB 67.667 67.667 68.428 -0.761 RESID 683 (T): H 7.813 7.813 8.184 -0.371 RESID 684 (D): N 123.084 123.084 121.215 1.869 RESID 684 (D): HA 4.228 4.228 4.406 -0.178 RESID 684 (D): C 178.426 178.426 178.264 0.162 RESID 684 (D): CA 58.020 58.020 57.583 0.437 RESID 684 (D): CB 39.826 39.826 41.114 -1.288 RESID 684 (D): H 8.384 8.384 7.678 0.706 RESID 685 (N): N 116.068 116.068 118.080 -2.012 RESID 685 (N): HA 4.319 4.319 4.452 -0.133 RESID 685 (N): C 177.207 177.207 177.909 -0.702 RESID 685 (N): CA 55.747 55.747 55.356 0.391 RESID 685 (N): CB 38.197 38.197 38.194 0.003 RESID 685 (N): H 7.667 7.667 8.243 -0.576 RESID 686 (L): N 120.906 120.906 119.718 1.188 RESID 686 (L): HA 4.169 4.169 4.203 -0.034 RESID 686 (L): C 179.394 179.394 178.625 0.769 RESID 686 (L): CA 57.821 57.821 58.289 -0.468 RESID 686 (L): CB 42.692 42.692 42.712 -0.020 RESID 686 (L): H 7.993 7.993 7.736 0.257 RESID 687 (L): N 114.941 114.941 115.581 -0.640 RESID 687 (L): HA 4.051 4.051 4.674 -0.623 RESID 687 (L): C 178.742 178.742 178.634 0.108 RESID 687 (L): CA 56.437 56.437 55.518 0.919 RESID 687 (L): CB 42.842 42.842 41.264 1.578 RESID 687 (L): H 8.166 8.166 7.768 0.398 RESID 688 (K): N 118.446 118.446 119.388 -0.942 RESID 688 (K): HA 3.713 3.713 4.148 -0.435 RESID 688 (K): C 177.260 177.260 177.086 0.174 RESID 688 (K): CA 60.478 60.478 58.611 1.867 RESID 688 (K): CB 32.084 32.084 31.825 0.259 RESID 688 (K): H 7.635 7.635 7.787 -0.152 RESID 689 (S): N 111.039 111.039 114.597 -3.558 RESID 689 (S): HA 4.417 4.417 4.660 -0.243 RESID 689 (S): C 174.495 174.495 173.934 0.561 RESID 689 (S): CA 58.387 58.387 57.428 0.959 RESID 689 (S): CB 63.281 63.281 63.673 -0.393 RESID 689 (S): H 7.709 7.709 7.955 -0.246 RESID 690 (H): N 120.253 120.253 120.298 -0.045 RESID 690 (H): HA 4.576 4.576 5.048 -0.472 RESID 690 (H): C 173.913 173.913 174.365 -0.452 RESID 690 (H): CA 56.076 56.076 55.642 0.433 RESID 690 (H): CB 31.853 31.853 32.005 -0.152 RESID 690 (H): H 7.647 7.647 7.624 0.023 RESID 691 (A): N 120.403 120.403 122.310 -1.907 RESID 691 (A): HA 4.278 4.278 4.682 -0.404 RESID 691 (A): C 179.503 179.503 176.686 2.817 RESID 691 (A): CA 51.718 51.718 51.026 0.692 RESID 691 (A): CB 20.269 20.269 20.884 -0.615 RESID 691 (A): H 8.452 8.452 8.706 -0.254 RESID 692 (S): N 117.464 117.464 115.965 1.499 RESID 692 (S): HA 4.047 4.047 4.665 -0.618 RESID 692 (S): C 175.307 175.307 175.862 -0.555 RESID 692 (S): CA 60.434 60.434 59.432 1.002 RESID 692 (S): CB 63.132 63.132 63.154 -0.022 RESID 692 (S): H 9.002 9.002 8.368 0.634 RESID 693 (G): N 113.364 113.364 114.645 -1.281 RESID 693 (G): C 174.739 174.739 174.103 0.636 RESID 693 (G): CA 44.850 44.850 45.023 -0.173 RESID 693 (G): H 9.873 9.873 8.822 1.051 RESID 694 (T): N 120.932 120.932 120.601 0.331 RESID 694 (T): HA 5.923 5.923 5.287 0.636 RESID 694 (T): C 173.253 173.253 173.661 -0.408 RESID 694 (T): CA 63.429 63.429 63.670 -0.241 RESID 694 (T): CB 68.091 68.091 68.650 -0.559 RESID 694 (T): H 8.240 8.240 7.555 0.685 RESID 695 (Y): N 123.567 123.567 124.409 -0.842 RESID 695 (Y): HA 5.976 5.976 5.558 0.418 RESID 695 (Y): C 171.737 171.737 173.098 -1.361 RESID 695 (Y): CA 55.235 55.235 54.665 0.570 RESID 695 (Y): CB 44.289 44.289 41.521 2.768 RESID 695 (Y): H 8.765 8.765 8.860 -0.095 RESID 696 (L): N 115.294 115.294 115.910 -0.616 RESID 696 (L): HA 5.103 5.103 5.151 -0.048 RESID 696 (L): C 174.368 174.368 174.600 -0.232 RESID 696 (L): CA 53.832 53.832 53.843 -0.011 RESID 696 (L): CB 46.294 46.294 46.075 0.218 RESID 696 (L): H 9.008 9.008 9.016 -0.008 RESID 697 (I): N 122.087 122.087 120.967 1.120 RESID 697 (I): HA 5.293 5.293 4.671 0.622 RESID 697 (I): C 173.625 173.625 175.059 -1.434 RESID 697 (I): CA 59.806 59.806 60.441 -0.635 RESID 697 (I): CB 38.766 38.766 38.904 -0.138 RESID 697 (I): H 9.276 9.276 8.696 0.580 RESID 698 (R): N 123.307 123.307 126.342 -3.035 RESID 698 (R): HA 5.144 5.144 4.679 0.465 RESID 698 (R): C 173.789 173.789 175.141 -1.352 RESID 698 (R): CA 52.171 52.171 53.441 -1.270 RESID 698 (R): CB 33.426 33.426 32.875 0.551 RESID 698 (R): H 9.032 9.032 8.187 0.845 RESID 699 (E): N 122.502 122.502 121.191 1.311 RESID 699 (E): HA 4.991 4.991 4.309 0.682 RESID 699 (E): C 175.788 175.788 175.699 0.089 RESID 699 (E): CA 54.839 54.839 57.356 -2.518 RESID 699 (E): CB 32.923 32.923 30.937 1.986 RESID 699 (E): H 8.453 8.453 8.165 0.288 RESID 700 (R): N 125.039 125.039 124.879 0.160 RESID 700 (R): HA 4.654 4.654 4.761 -0.107 RESID 700 (R): H 8.844 8.844 8.006 0.838 RESID 701 (P): HA 4.215 4.215 4.156 0.059 RESID 701 (P): C 176.485 176.485 176.196 0.289 RESID 701 (P): CA 64.030 64.030 63.216 0.814 RESID 701 (P): CB 31.450 31.450 32.280 -0.830 RESID 702 (A): N 120.718 120.718 126.746 -6.028 RESID 702 (A): HA 4.243 4.243 4.437 -0.194 RESID 702 (A): C 176.924 176.924 176.834 0.090 RESID 702 (A): CA 52.068 52.068 51.664 0.404 RESID 702 (A): CB 19.427 19.427 20.524 -1.097 RESID 702 (A): H 8.217 8.217 7.808 0.409 RESID 703 (E): N 118.107 118.107 118.685 -0.578 RESID 703 (E): HA 4.305 4.305 4.096 0.209 RESID 703 (E): C 176.308 176.308 177.666 -1.358 RESID 703 (E): H 7.638 7.638 8.785 -1.147 RESID 704 (A): N 122.161 122.161 121.484 0.677 RESID 704 (A): HA 4.135 4.135 4.404 -0.269 RESID 704 (A): C 178.439 178.439 177.445 0.994 RESID 704 (A): H 8.596 8.596 7.733 0.863 RESID 705 (E): HA 4.646 4.646 4.418 0.228 RESID 705 (E): C 175.340 175.340 176.231 -0.891 RESID 705 (E): H 7.642 7.642 8.228 -0.586 RESID 706 (R): N 122.871 122.871 119.423 3.448 RESID 706 (R): HA 4.640 4.640 4.382 0.258 RESID 706 (R): C 175.645 175.645 175.185 0.460 RESID 706 (R): H 8.163 8.163 8.088 0.075 RESID 707 (F): N 113.719 113.719 115.910 -2.191 RESID 707 (F): HA 5.784 5.784 4.829 0.955 RESID 707 (F): C 174.536 174.536 173.724 0.812 RESID 707 (F): H 8.370 8.370 7.675 0.695 RESID 708 (A): N 119.650 119.650 121.375 -1.725 RESID 708 (A): HA 5.120 5.120 5.170 -0.050 RESID 708 (A): C 175.964 175.964 175.029 0.935 RESID 708 (A): CA 51.013 51.013 50.550 0.463 RESID 708 (A): CB 21.880 21.880 22.564 -0.684 RESID 708 (A): H 8.868 8.868 8.792 0.076 RESID 709 (I): N 121.077 121.077 122.588 -1.511 RESID 709 (I): HA 4.647 4.647 4.487 0.160 RESID 709 (I): C 175.049 175.049 175.097 -0.048 RESID 709 (I): CA 60.499 60.499 60.470 0.029 RESID 709 (I): CB 39.996 39.996 38.806 1.190 RESID 709 (I): H 9.130 9.130 8.759 0.371 RESID 710 (S): N 125.122 125.122 123.399 1.723 RESID 710 (S): HA 5.454 5.454 5.406 0.048 RESID 710 (S): C 172.024 172.024 173.254 -1.230 RESID 710 (S): CA 57.614 57.614 57.601 0.013 RESID 710 (S): CB 64.989 64.989 64.373 0.616 RESID 710 (S): H 9.204 9.204 8.615 0.589 RESID 711 (I): N 121.512 121.512 123.287 -1.775 RESID 711 (I): HA 5.139 5.139 5.034 0.105 RESID 711 (I): C 173.093 173.093 173.274 -0.181 RESID 711 (I): CA 57.633 57.633 59.264 -1.631 RESID 711 (I): CB 42.823 42.823 43.346 -0.523 RESID 711 (I): H 8.825 8.825 8.480 0.345 RESID 712 (K): N 128.814 128.814 125.291 3.523 RESID 712 (K): HA 4.755 4.755 4.885 -0.130 RESID 712 (K): C 174.850 174.850 174.461 0.389 RESID 712 (K): CA 54.245 54.245 54.663 -0.418 RESID 712 (K): CB 33.334 33.334 33.318 0.016 RESID 712 (K): H 8.863 8.863 8.737 0.126 RESID 713 (F): N 130.119 130.119 125.531 4.588 RESID 713 (F): HA 4.868 4.868 4.714 0.154 RESID 713 (F): C 174.223 174.223 174.168 0.055 RESID 713 (F): CA 58.149 58.149 57.844 0.305 RESID 713 (F): CB 41.602 41.602 43.351 -1.749 RESID 713 (F): H 9.373 9.373 8.070 1.303 RESID 714 (N): N 125.766 125.766 121.128 4.638 RESID 714 (N): HA 3.898 3.898 4.117 -0.219 RESID 714 (N): C 173.945 173.945 173.792 0.153 RESID 714 (N): CA 55.006 55.006 53.892 1.113 RESID 714 (N): CB 35.962 35.962 37.660 -1.698 RESID 714 (N): H 8.364 8.364 7.936 0.428 RESID 715 (D): N 117.708 117.708 112.993 4.715 RESID 715 (D): HA 4.551 4.551 4.206 0.345 RESID 715 (D): C 174.766 174.766 174.942 -0.176 RESID 715 (D): CA 55.045 55.045 55.444 -0.399 RESID 715 (D): CB 40.577 40.577 39.715 0.862 RESID 715 (D): H 8.536 8.536 8.470 0.066 RESID 716 (E): N 118.715 118.715 116.358 2.357 RESID 716 (E): HA 4.665 4.665 4.625 0.040 RESID 716 (E): C 173.786 173.786 174.290 -0.504 RESID 716 (E): CA 54.942 54.942 55.136 -0.194 RESID 716 (E): CB 34.163 34.163 34.551 -0.388 RESID 716 (E): H 7.873 7.873 7.673 0.200 RESID 717 (V): N 120.798 120.798 123.786 -2.988 RESID 717 (V): HA 4.373 4.373 4.385 -0.012 RESID 717 (V): C 175.325 175.325 176.107 -0.782 RESID 717 (V): CA 61.939 61.939 62.663 -0.725 RESID 717 (V): CB 32.017 32.017 31.877 0.140 RESID 717 (V): H 8.473 8.473 8.492 -0.019 RESID 718 (K): N 127.136 127.136 127.710 -0.574 RESID 718 (K): HA 4.431 4.431 4.506 -0.075 RESID 718 (K): C 174.439 174.439 175.363 -0.924 RESID 718 (K): CA 52.809 52.809 54.608 -1.799 RESID 718 (K): CB 33.105 33.105 34.309 -1.204 RESID 718 (K): H 8.903 8.903 8.097 0.806 RESID 719 (H): N 119.956 119.956 121.967 -2.011 RESID 719 (H): HA 5.223 5.223 4.692 0.531 RESID 719 (H): C 175.173 175.173 174.673 0.500 RESID 719 (H): CA 55.160 55.160 54.792 0.368 RESID 719 (H): CB 32.882 32.882 29.985 2.897 RESID 719 (H): H 8.422 8.422 8.614 -0.192 RESID 720 (I): N 126.629 126.629 124.807 1.822 RESID 720 (I): HA 4.136 4.136 4.034 0.102 RESID 720 (I): C 175.372 175.372 175.394 -0.022 RESID 720 (I): CA 59.976 59.976 61.881 -1.905 RESID 720 (I): CB 41.028 41.028 38.753 2.275 RESID 720 (I): H 9.646 9.646 8.631 1.015 RESID 721 (K): N 127.276 127.276 126.236 1.040 RESID 721 (K): HA 4.227 4.227 4.486 -0.259 RESID 721 (K): C 174.877 174.877 175.652 -0.775 RESID 721 (K): CA 57.540 57.540 55.869 1.671 RESID 721 (K): CB 33.049 33.049 33.649 -0.600 RESID 721 (K): H 8.741 8.741 8.297 0.444 RESID 722 (V): N 123.343 123.343 122.368 0.975 RESID 722 (V): HA 4.173 4.173 4.504 -0.331 RESID 722 (V): C 174.522 174.522 174.555 -0.033 RESID 722 (V): CA 61.495 61.495 61.350 0.145 RESID 722 (V): CB 30.392 30.392 34.117 -3.725 RESID 722 (V): H 8.166 8.166 7.965 0.201 RESID 723 (V): N 127.934 127.934 125.664 2.270 RESID 723 (V): HA 4.146 4.146 4.397 -0.251 RESID 723 (V): C 174.212 174.212 174.427 -0.215 RESID 723 (V): CA 61.751 61.751 61.075 0.676 RESID 723 (V): CB 33.279 33.279 34.661 -1.382 RESID 723 (V): H 8.469 8.469 7.868 0.601 RESID 724 (E): N 125.632 125.632 127.546 -1.914 RESID 724 (E): HA 5.156 5.156 5.337 -0.181 RESID 724 (E): C 175.573 175.573 175.537 0.036 RESID 724 (E): CA 54.557 54.557 55.038 -0.481 RESID 724 (E): CB 32.441 32.441 31.830 0.611 RESID 724 (E): H 8.518 8.518 8.776 -0.258 RESID 725 (K): N 125.857 125.857 124.581 1.276 RESID 725 (K): HA 4.452 4.452 4.622 -0.170 RESID 725 (K): C 175.624 175.624 175.384 0.240 RESID 725 (K): CA 56.254 56.254 56.023 0.231 RESID 725 (K): CB 35.041 35.041 35.601 -0.560 RESID 725 (K): H 8.671 8.671 9.051 -0.380 RESID 726 (D): N 127.302 127.302 122.068 5.234 RESID 726 (D): HA 4.191 4.191 4.453 -0.262 RESID 726 (D): C 174.291 174.291 175.555 -1.264 RESID 726 (D): CA 56.022 56.022 55.578 0.444 RESID 726 (D): CB 39.391 39.391 39.673 -0.282 RESID 726 (D): H 9.485 9.485 9.082 0.403 RESID 727 (N): N 110.250 110.250 114.978 -4.728 RESID 727 (N): HA 4.223 4.223 4.457 -0.234 RESID 727 (N): C 173.825 173.825 173.873 -0.048 RESID 727 (N): CA 54.672 54.672 54.487 0.185 RESID 727 (N): CB 37.344 37.344 38.117 -0.773 RESID 727 (N): H 8.344 8.344 8.709 -0.365 RESID 728 (W): N 119.098 119.098 115.580 3.518 RESID 728 (W): HA 5.316 5.316 4.921 0.395 RESID 728 (W): C 174.989 174.989 174.596 0.393 RESID 728 (W): CA 56.712 56.712 56.623 0.089 RESID 728 (W): CB 33.343 33.343 32.747 0.596 RESID 728 (W): H 8.050 8.050 7.799 0.251 RESID 729 (I): N 121.706 121.706 121.735 -0.029 RESID 729 (I): HA 5.512 5.512 5.450 0.062 RESID 729 (I): C 175.265 175.265 173.972 1.293 RESID 729 (I): CA 58.794 58.794 59.593 -0.799 RESID 729 (I): CB 41.091 41.091 41.337 -0.247 RESID 729 (I): H 9.298 9.298 8.995 0.303 RESID 730 (H): N 121.063 121.063 124.597 -3.534 RESID 730 (H): HA 5.151 5.151 5.211 -0.060 RESID 730 (H): C 173.774 173.774 174.669 -0.895 RESID 730 (H): CA 56.519 56.519 55.321 1.198 RESID 730 (H): CB 32.509 32.509 31.532 0.977 RESID 730 (H): H 9.024 9.024 9.019 0.005 RESID 731 (I): N 112.363 112.363 117.435 -5.072 RESID 731 (I): HA 4.896 4.896 4.263 0.633 RESID 731 (I): CA 62.302 62.302 62.615 -0.313 RESID 731 (I): CB 39.387 39.387 38.678 0.709 RESID 731 (I): H 9.425 9.425 8.741 0.684 RESID 732 (T): N 117.292 117.292 112.683 4.609 RESID 732 (T): HA 4.679 4.679 4.505 0.174 RESID 732 (T): C 173.467 173.467 173.818 -0.351 RESID 732 (T): CA 59.795 59.795 60.385 -0.590 RESID 732 (T): CB 69.896 69.896 71.433 -1.537 RESID 732 (T): H 8.421 8.421 7.578 0.843 RESID 733 (E): N 123.689 123.689 120.514 3.175 RESID 733 (E): HA 2.974 2.974 4.467 -1.493 RESID 733 (E): C 175.819 175.819 176.765 -0.946 RESID 733 (E): CA 58.898 58.898 56.369 2.529 RESID 733 (E): CB 28.991 28.991 29.570 -0.579 RESID 733 (E): H 8.615 8.615 8.776 -0.161 RESID 734 (A): N 117.705 117.705 122.024 -4.319 RESID 734 (A): HA 3.912 3.912 4.253 -0.341 RESID 734 (A): C 177.024 177.024 177.127 -0.103 RESID 734 (A): CA 53.262 53.262 52.930 0.332 RESID 734 (A): CB 19.797 19.797 19.410 0.388 RESID 734 (A): H 7.654 7.654 8.271 -0.617 RESID 735 (K): N 119.239 119.239 117.501 1.738 RESID 735 (K): HA 4.091 4.091 4.217 -0.126 RESID 735 (K): C 172.048 172.048 174.114 -2.066 RESID 735 (K): CA 54.373 54.373 56.126 -1.752 RESID 735 (K): CB 33.343 33.343 34.897 -1.554 RESID 735 (K): H 7.214 7.214 7.882 -0.668 RESID 736 (K): N 123.194 123.194 124.047 -0.853 RESID 736 (K): HA 4.737 4.737 4.445 0.292 RESID 736 (K): C 174.901 174.901 175.706 -0.805 RESID 736 (K): CA 54.703 54.703 55.613 -0.910 RESID 736 (K): CB 35.093 35.093 33.114 1.979 RESID 736 (K): H 7.850 7.850 7.908 -0.058 RESID 737 (F): N 117.645 117.645 121.030 -3.385 RESID 737 (F): HA 4.926 4.926 4.967 -0.041 RESID 737 (F): C 175.500 175.500 175.192 0.308 RESID 737 (F): CA 56.913 56.913 57.660 -0.747 RESID 737 (F): CB 43.468 43.468 42.570 0.898 RESID 737 (F): H 9.079 9.079 8.790 0.289 RESID 738 (D): N 119.264 119.264 121.457 -2.193 RESID 738 (D): HA 4.717 4.717 4.075 0.642 RESID 738 (D): C 176.014 176.014 176.201 -0.187 RESID 738 (D): CA 55.645 55.645 56.426 -0.781 RESID 738 (D): CB 41.720 41.720 41.509 0.211 RESID 738 (D): H 9.332 9.332 8.977 0.355 RESID 739 (S): N 108.541 108.541 113.334 -4.793 RESID 739 (S): HA 4.649 4.649 4.800 -0.151 RESID 739 (S): C 173.719 173.719 174.749 -1.030 RESID 739 (S): CA 57.148 57.148 57.076 0.072 RESID 739 (S): CB 66.475 66.475 65.590 0.885 RESID 739 (S): H 7.379 7.379 7.887 -0.508 RESID 740 (L): N 122.926 122.926 125.281 -2.355 RESID 740 (L): HA 3.756 3.756 3.844 -0.088 RESID 740 (L): C 177.267 177.267 177.920 -0.653 RESID 740 (L): CA 57.834 57.834 57.828 0.006 RESID 740 (L): CB 40.583 40.583 41.323 -0.740 RESID 740 (L): H 8.939 8.939 8.631 0.308 RESID 741 (L): N 116.722 116.722 116.682 0.040 RESID 741 (L): HA 3.775 3.775 3.970 -0.195 RESID 741 (L): C 177.528 177.528 178.024 -0.496 RESID 741 (L): CA 58.139 58.139 57.813 0.326 RESID 741 (L): CB 41.677 41.677 41.063 0.614 RESID 741 (L): H 7.814 7.814 7.798 0.016 RESID 742 (E): N 116.747 116.747 120.169 -3.422 RESID 742 (E): HA 3.867 3.867 4.066 -0.199 RESID 742 (E): C 178.282 178.282 178.941 -0.659 RESID 742 (E): CA 59.139 59.139 59.792 -0.653 RESID 742 (E): CB 30.433 30.433 29.491 0.942 RESID 742 (E): H 7.541 7.541 7.645 -0.104 RESID 743 (L): N 122.157 122.157 120.223 1.934 RESID 743 (L): HA 1.963 1.963 2.319 -0.356 RESID 743 (L): C 177.315 177.315 178.237 -0.922 RESID 743 (L): CA 58.739 58.739 57.443 1.296 RESID 743 (L): CB 41.715 41.715 41.580 0.135 RESID 743 (L): H 7.076 7.076 7.382 -0.306 RESID 744 (V): N 119.754 119.754 118.484 1.270 RESID 744 (V): HA 2.790 2.790 3.410 -0.620 RESID 744 (V): C 177.621 177.621 178.018 -0.397 RESID 744 (V): CA 66.844 66.844 66.617 0.227 RESID 744 (V): CB 30.965 30.965 31.354 -0.389 RESID 744 (V): H 8.116 8.116 7.167 0.949 RESID 745 (E): N 116.169 116.169 119.694 -3.525 RESID 745 (E): HA 3.715 3.715 3.921 -0.206 RESID 745 (E): C 179.560 179.560 179.160 0.400 RESID 745 (E): CA 59.322 59.322 59.794 -0.472 RESID 745 (E): CB 29.086 29.086 29.506 -0.420 RESID 745 (E): H 8.168 8.168 7.806 0.362 RESID 746 (Y): N 120.022 120.022 120.643 -0.621 RESID 746 (Y): HA 4.093 4.093 4.184 -0.091 RESID 746 (Y): C 180.010 180.010 178.036 1.974 RESID 746 (Y): CA 62.594 62.594 61.738 0.856 RESID 746 (Y): CB 38.828 38.828 38.703 0.125 RESID 746 (Y): H 7.774 7.774 7.893 -0.119 RESID 747 (Y): N 118.480 118.480 117.592 0.888 RESID 747 (Y): HA 5.055 5.055 4.733 0.322 RESID 747 (Y): C 175.796 175.796 178.714 -2.918 RESID 747 (Y): CA 61.137 61.137 60.953 0.185 RESID 747 (Y): CB 36.930 36.930 38.010 -1.080 RESID 747 (Y): H 7.782 7.782 7.832 -0.050 RESID 748 (Q): N 118.696 118.696 117.936 0.760 RESID 748 (Q): HA 4.389 4.389 3.796 0.593 RESID 748 (Q): C 177.777 177.777 176.650 1.127 RESID 748 (Q): CA 57.717 57.717 59.036 -1.319 RESID 748 (Q): CB 28.520 28.520 28.778 -0.258 RESID 748 (Q): H 7.838 7.838 8.180 -0.342 RESID 749 (C): N 111.118 111.118 111.099 0.019 RESID 749 (C): HA 4.602 4.602 4.418 0.184 RESID 749 (C): C 172.887 172.887 174.946 -2.059 RESID 749 (C): CA 57.434 57.434 57.521 -0.087 RESID 749 (C): CB 29.266 29.266 30.032 -0.766 RESID 749 (C): H 7.145 7.145 7.320 -0.175 RESID 750 (H): N 120.227 120.227 121.489 -1.262 RESID 750 (H): HA 4.332 4.332 4.614 -0.282 RESID 750 (H): C 171.842 171.842 174.555 -2.713 RESID 750 (H): CA 55.077 55.077 55.277 -0.200 RESID 750 (H): CB 29.376 29.376 31.149 -1.773 RESID 750 (H): H 7.470 7.470 8.051 -0.581 RESID 751 (S): N 113.120 113.120 119.715 -6.595 RESID 751 (S): HA 3.782 3.782 4.439 -0.657 RESID 751 (S): C 176.653 176.653 175.521 1.132 RESID 751 (S): CA 57.812 57.812 58.902 -1.090 RESID 751 (S): CB 62.783 62.783 64.100 -1.317 RESID 751 (S): H 8.404 8.404 8.954 -0.550 RESID 752 (L): N 127.293 127.293 124.267 3.026 RESID 752 (L): HA 4.069 4.069 4.809 -0.741 RESID 752 (L): C 177.524 177.524 177.401 0.123 RESID 752 (L): CA 57.396 57.396 54.904 2.492 RESID 752 (L): CB 42.487 42.487 41.031 1.456 RESID 752 (L): H 8.553 8.553 8.420 0.133 RESID 753 (K): N 122.249 122.249 118.813 3.436 RESID 753 (K): HA 4.328 4.328 4.415 -0.087 RESID 753 (K): C 176.426 176.426 177.587 -1.161 RESID 753 (K): CA 57.554 57.554 58.187 -0.633 RESID 753 (K): CB 32.174 32.174 31.860 0.314 RESID 753 (K): H 8.303 8.303 7.522 0.781 RESID 754 (E): N 115.401 115.401 118.395 -2.994 RESID 754 (E): HA 4.085 4.085 4.135 -0.050 RESID 754 (E): C 176.838 176.838 177.223 -0.385 RESID 754 (E): CA 58.097 58.097 58.652 -0.555 RESID 754 (E): CB 29.500 29.500 29.698 -0.198 RESID 754 (E): H 7.188 7.188 8.533 -1.345 RESID 755 (S): N 113.852 113.852 112.383 1.469 RESID 755 (S): HA 4.402 4.402 4.405 -0.003 RESID 755 (S): C 172.067 172.067 174.137 -2.070 RESID 755 (S): CA 59.448 59.448 59.978 -0.530 RESID 755 (S): CB 65.680 65.680 65.087 0.593 RESID 755 (S): H 7.838 7.838 7.654 0.184 RESID 756 (F): N 121.742 121.742 121.544 0.198 RESID 756 (F): HA 4.570 4.570 4.728 -0.158 RESID 756 (F): C 174.941 174.941 175.625 -0.684 RESID 756 (F): CA 56.748 56.748 56.902 -0.154 RESID 756 (F): CB 40.281 40.281 40.136 0.145 RESID 756 (F): H 8.223 8.223 8.659 -0.436 RESID 757 (K): N 122.713 122.713 124.442 -1.729 RESID 757 (K): HA 4.071 4.071 4.062 0.009 RESID 757 (K): C 176.793 176.793 177.496 -0.703 RESID 757 (K): CA 59.157 59.157 59.868 -0.711 RESID 757 (K): CB 32.333 32.333 32.194 0.139 RESID 757 (K): H 8.388 8.388 8.636 -0.248 RESID 758 (Q): N 114.972 114.972 115.491 -0.519 RESID 758 (Q): HA 4.161 4.161 4.233 -0.072 RESID 758 (Q): C 175.591 175.591 176.639 -1.048 RESID 758 (Q): CA 56.469 56.469 57.170 -0.701 RESID 758 (Q): CB 27.987 27.987 28.531 -0.544 RESID 758 (Q): H 8.662 8.662 8.371 0.291 RESID 759 (L): N 124.472 124.472 122.756 1.716 RESID 759 (L): HA 3.679 3.679 4.779 -1.100 RESID 759 (L): C 173.228 173.228 174.944 -1.716 RESID 759 (L): CA 52.325 52.325 53.371 -1.046 RESID 759 (L): CB 41.512 41.512 42.532 -1.020 RESID 759 (L): H 7.884 7.884 7.605 0.279 RESID 760 (D): N 119.321 119.321 122.725 -3.404 RESID 760 (D): HA 4.485 4.485 4.788 -0.303 RESID 760 (D): C 173.467 173.467 175.690 -2.223 RESID 760 (D): CA 52.125 52.125 52.733 -0.607 RESID 760 (D): CB 39.028 39.028 39.796 -0.768 RESID 760 (D): H 6.594 6.594 8.122 -1.528 RESID 761 (T): N 117.213 117.213 115.185 2.028 RESID 761 (T): HA 4.643 4.643 4.176 0.467 RESID 761 (T): C 172.158 172.158 172.814 -0.656 RESID 761 (T): CA 60.197 60.197 60.014 0.183 RESID 761 (T): CB 69.046 69.046 70.333 -1.287 RESID 761 (T): H 7.637 7.637 7.503 0.134 RESID 762 (T): N 114.193 114.193 115.088 -0.895 RESID 762 (T): HA 4.569 4.569 4.502 0.067 RESID 762 (T): C 175.698 175.698 173.659 2.039 RESID 762 (T): CA 60.808 60.808 59.657 1.151 RESID 762 (T): CB 70.636 70.636 72.107 -1.471 RESID 762 (T): H 7.284 7.284 7.849 -0.565 RESID 763 (L): N 117.473 117.473 121.525 -4.052 RESID 763 (L): HA 3.463 3.463 3.788 -0.325 RESID 763 (L): C 174.348 174.348 176.421 -2.073 RESID 763 (L): CA 53.982 53.982 54.675 -0.693 RESID 763 (L): CB 35.683 35.683 39.675 -3.992 RESID 763 (L): H 8.093 8.093 8.077 0.016 RESID 764 (K): N 127.491 127.491 123.727 3.764 RESID 764 (K): HA 3.958 3.958 4.115 -0.157 RESID 764 (K): C 176.734 176.734 176.652 0.082 RESID 764 (K): CA 59.696 59.696 57.068 2.628 RESID 764 (K): CB 35.167 35.167 34.070 1.097 RESID 764 (K): H 7.118 7.118 7.823 -0.705 RESID 765 (Y): N 115.804 115.804 117.373 -1.569 RESID 765 (Y): HA 5.464 5.464 4.835 0.629 RESID 765 (Y): C 172.048 172.048 172.642 -0.594 RESID 765 (Y): CA 52.519 52.519 55.032 -2.513 RESID 765 (Y): CB 40.376 40.376 38.857 1.519 RESID 765 (Y): H 7.848 7.848 7.700 0.148 RESID 766 (P): HA 3.626 3.626 4.511 -0.885 RESID 766 (P): C 180.469 180.469 176.724 3.745 RESID 767 (Y): N 122.791 122.791 115.955 6.836 RESID 767 (Y): HA 3.784 3.784 4.422 -0.638 RESID 767 (Y): C 174.575 174.575 177.267 -2.692 RESID 767 (Y): CA 60.986 60.986 58.324 2.662 RESID 767 (Y): CB 37.626 37.626 37.734 -0.109 RESID 767 (Y): H 8.306 8.306 8.392 -0.086 RESID 768 (K): N 118.817 118.817 121.631 -2.814 RESID 768 (K): HA 3.903 3.903 3.753 0.150 RESID 768 (K): C 176.259 176.259 176.524 -0.265 RESID 768 (K): CA 56.595 56.595 58.267 -1.672 RESID 768 (K): CB 32.605 32.605 32.352 0.253 RESID 768 (K): H 6.785 6.785 8.141 -1.356 RESID 769 (S): N 114.539 114.539 113.652 0.887 RESID 769 (S): HA 4.317 4.317 4.614 -0.297 RESID 769 (S): C 174.092 174.092 173.301 0.791 RESID 769 (S): CA 58.647 58.647 58.378 0.269 RESID 769 (S): CB 63.883 63.883 63.606 0.277 RESID 769 (S): H 7.765 7.765 8.086 -0.321 RESID 770 (R): N 122.458 122.458 124.594 -2.136 RESID 770 (R): HA 4.322 4.322 4.576 -0.254 RESID 770 (R): C 175.130 175.130 175.611 -0.481 RESID 770 (R): CA 55.664 55.664 55.912 -0.248 RESID 770 (R): CB 30.880 30.880 31.573 -0.693 RESID 770 (R): H 8.082 8.082 8.556 -0.474 N HA C CA CB H RESID 662 (P): ----- -0.129 0.236 0.541 -0.461 ----- RESID 663 (S): 2.647 -0.222 -0.793 -0.412 0.199 0.132 RESID 664 (R): 1.803 0.153 -0.143 -1.222 0.611 0.152 RESID 665 (E): 3.193 -0.135 1.038 0.646 -1.275 0.476 RESID 666 (I): 0.610 -0.282 -1.616 -0.030 0.639 -0.162 RESID 667 (D): -1.865 -0.090 0.849 -0.815 0.413 -0.405 RESID 668 (Y): 4.945 -0.139 -1.439 0.821 -1.127 0.742 RESID 669 (T): -0.949 0.561 0.072 0.765 0.468 0.261 RESID 670 (A): -1.928 -0.051 -0.207 -0.469 0.445 0.100 RESID 671 (Y): -0.402 0.040 1.603 0.039 -1.000 0.092 RESID 672 (P): ----- 0.116 -3.062 -1.079 -0.728 ----- RESID 673 (W): -5.131 0.066 -1.686 -2.640 3.913 -1.227 RESID 674 (F): 1.902 0.218 0.123 0.581 -0.589 -0.293 RESID 675 (A): 1.764 -0.158 0.827 0.944 -0.347 0.789 RESID 676 (G): ----- ----- -0.105 2.102 ----- ----- RESID 677 (N): 5.258 0.460 -0.224 -1.231 -1.094 -0.001 RESID 678 (M): 0.836 -0.280 -0.484 1.436 1.671 -1.083 RESID 679 (E): 5.205 -0.262 0.341 0.581 0.001 0.055 RESID 680 (R): 2.631 -0.737 -1.363 0.402 -0.560 0.459 RESID 681 (Q): -0.871 -0.048 0.080 0.131 -0.077 0.463 RESID 682 (Q): 0.602 0.001 -0.326 -0.589 -0.164 -1.342 RESID 683 (T): 0.143 -0.248 ----- 0.614 -0.761 -0.371 RESID 684 (D): 1.869 -0.178 0.162 0.437 -1.288 0.706 RESID 685 (N): -2.012 -0.133 -0.702 0.391 0.003 -0.576 RESID 686 (L): 1.188 -0.034 0.769 -0.468 -0.020 0.257 RESID 687 (L): -0.640 -0.623 0.108 0.919 1.578 0.398 RESID 688 (K): -0.942 -0.435 0.174 1.867 0.259 -0.152 RESID 689 (S): -3.558 -0.243 0.561 0.959 -0.393 -0.246 RESID 690 (H): -0.045 -0.472 -0.452 0.433 -0.152 0.023 RESID 691 (A): -1.907 -0.404 2.817 0.692 -0.615 -0.254 RESID 692 (S): 1.499 -0.618 -0.555 1.002 -0.022 0.634 RESID 693 (G): -1.281 ----- 0.636 -0.173 ----- 1.051 RESID 694 (T): 0.331 0.636 -0.408 -0.241 -0.559 0.685 RESID 695 (Y): -0.842 0.418 -1.361 0.570 2.768 -0.095 RESID 696 (L): -0.616 -0.048 -0.232 -0.011 0.218 -0.008 RESID 697 (I): 1.120 0.622 -1.434 -0.635 -0.138 0.580 RESID 698 (R): -3.035 0.465 -1.352 -1.270 0.551 0.845 RESID 699 (E): 1.311 0.682 0.089 -2.518 1.986 0.288 RESID 700 (R): 0.160 -0.107 ----- ----- ----- 0.838 RESID 701 (P): ----- 0.059 0.289 0.814 -0.830 ----- RESID 702 (A): -6.028 -0.194 0.090 0.404 -1.097 0.409 RESID 703 (E): -0.578 0.209 -1.358 ----- ----- -1.147 RESID 704 (A): 0.677 -0.269 0.994 ----- ----- 0.863 RESID 705 (E): ----- 0.228 -0.891 ----- ----- -0.586 RESID 706 (R): 3.448 0.258 0.460 ----- ----- 0.075 RESID 707 (F): -2.191 0.955 0.812 ----- ----- 0.695 RESID 708 (A): -1.725 -0.050 0.935 0.463 -0.684 0.076 RESID 709 (I): -1.511 0.160 -0.048 0.029 1.190 0.371 RESID 710 (S): 1.723 0.048 -1.230 0.013 0.616 0.589 RESID 711 (I): -1.775 0.105 -0.181 -1.631 -0.523 0.345 RESID 712 (K): 3.523 -0.130 0.389 -0.418 0.016 0.126 RESID 713 (F): 4.588 0.154 0.055 0.305 -1.749 1.303 RESID 714 (N): 4.638 -0.219 0.153 1.113 -1.698 0.428 RESID 715 (D): 4.715 0.345 -0.176 -0.399 0.862 0.066 RESID 716 (E): 2.357 0.040 -0.504 -0.194 -0.388 0.200 RESID 717 (V): -2.988 -0.012 -0.782 -0.725 0.140 -0.019 RESID 718 (K): -0.574 -0.075 -0.924 -1.799 -1.204 0.806 RESID 719 (H): -2.011 0.531 0.500 0.368 2.897 -0.192 RESID 720 (I): 1.822 0.102 -0.022 -1.905 2.275 1.015 RESID 721 (K): 1.040 -0.259 -0.775 1.671 -0.600 0.444 RESID 722 (V): 0.975 -0.331 -0.033 0.145 -3.725 0.201 RESID 723 (V): 2.270 -0.251 -0.215 0.676 -1.382 0.601 RESID 724 (E): -1.914 -0.181 0.036 -0.481 0.611 -0.258 RESID 725 (K): 1.276 -0.170 0.240 0.231 -0.560 -0.380 RESID 726 (D): 5.234 -0.262 -1.264 0.444 -0.282 0.403 RESID 727 (N): -4.728 -0.234 -0.048 0.185 -0.773 -0.365 RESID 728 (W): 3.518 0.395 0.393 0.089 0.596 0.251 RESID 729 (I): -0.029 0.062 1.293 -0.799 -0.247 0.303 RESID 730 (H): -3.534 -0.060 -0.895 1.198 0.977 0.005 RESID 731 (I): -5.072 0.633 ----- -0.313 0.709 0.684 RESID 732 (T): 4.609 0.174 -0.351 -0.590 -1.537 0.843 RESID 733 (E): 3.175 -1.493 -0.946 2.529 -0.579 -0.161 RESID 734 (A): -4.319 -0.341 -0.103 0.332 0.388 -0.617 RESID 735 (K): 1.738 -0.126 -2.066 -1.752 -1.554 -0.668 RESID 736 (K): -0.853 0.292 -0.805 -0.910 1.979 -0.058 RESID 737 (F): -3.385 -0.041 0.308 -0.747 0.898 0.289 RESID 738 (D): -2.193 0.642 -0.187 -0.781 0.211 0.355 RESID 739 (S): -4.793 -0.151 -1.030 0.072 0.885 -0.508 RESID 740 (L): -2.355 -0.088 -0.653 0.006 -0.740 0.308 RESID 741 (L): 0.040 -0.195 -0.496 0.326 0.614 0.016 RESID 742 (E): -3.422 -0.199 -0.659 -0.653 0.942 -0.104 RESID 743 (L): 1.934 -0.356 -0.922 1.296 0.135 -0.306 RESID 744 (V): 1.270 -0.620 -0.397 0.227 -0.389 0.949 RESID 745 (E): -3.525 -0.206 0.400 -0.472 -0.420 0.362 RESID 746 (Y): -0.621 -0.091 1.974 0.856 0.125 -0.119 RESID 747 (Y): 0.888 0.322 -2.918 0.185 -1.080 -0.050 RESID 748 (Q): 0.760 0.593 1.127 -1.319 -0.258 -0.342 RESID 749 (C): 0.019 0.184 -2.059 -0.087 -0.766 -0.175 RESID 750 (H): -1.262 -0.282 -2.713 -0.200 -1.773 -0.581 RESID 751 (S): -6.595 -0.657 1.132 -1.090 -1.317 -0.550 RESID 752 (L): 3.026 -0.741 0.123 2.492 1.456 0.133 RESID 753 (K): 3.436 -0.087 -1.161 -0.633 0.314 0.781 RESID 754 (E): -2.994 -0.050 -0.385 -0.555 -0.198 -1.345 RESID 755 (S): 1.469 -0.003 -2.070 -0.530 0.593 0.184 RESID 756 (F): 0.198 -0.158 -0.684 -0.154 0.145 -0.436 RESID 757 (K): -1.729 0.009 -0.703 -0.711 0.139 -0.248 RESID 758 (Q): -0.519 -0.072 -1.048 -0.701 -0.544 0.291 RESID 759 (L): 1.716 -1.100 -1.716 -1.046 -1.020 0.279 RESID 760 (D): -3.404 -0.303 -2.223 -0.607 -0.768 -1.528 RESID 761 (T): 2.028 0.467 -0.656 0.183 -1.287 0.134 RESID 762 (T): -0.895 0.067 2.039 1.151 -1.471 -0.565 RESID 763 (L): -4.052 -0.325 -2.073 -0.693 -3.992 0.016 RESID 764 (K): 3.764 -0.157 0.082 2.628 1.097 -0.705 RESID 765 (Y): -1.569 0.629 -0.594 -2.513 1.519 0.148 RESID 766 (P): ----- -0.885 3.745 ----- ----- ----- RESID 767 (Y): 6.836 -0.638 -2.692 2.662 -0.109 -0.086 RESID 768 (K): -2.814 0.150 -0.265 -1.672 0.253 -1.356 RESID 769 (S): 0.887 -0.297 0.791 0.269 0.277 -0.321 RESID 770 (R): -2.136 -0.254 -0.481 -0.248 -0.693 -0.474 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 104 Average Difference: -0.058 +/- 2.780 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 112 Average Difference: 0.053 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 106 Average Difference: 0.297 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 103 Average Difference: 0.023 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 101 Average Difference: 0.081 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 105 Average Difference: -0.046 +/- 0.564 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.465 1.081 RESID 660 (R): HA 4.576 4.576 4.620 -0.044 RESID 660 (R): CA 53.850 53.850 54.454 -0.604 RESID 660 (R): CB 30.347 30.347 30.433 -0.086 RESID 660 (R): H 8.258 8.258 8.427 -0.169 RESID 662 (P): HA 4.356 4.356 4.529 -0.173 RESID 662 (P): C 177.047 177.047 176.628 0.419 RESID 662 (P): CA 63.221 63.221 62.774 0.447 RESID 662 (P): CB 31.975 31.975 31.103 0.872 RESID 663 (S): N 116.108 116.108 119.893 -3.785 RESID 663 (S): HA 4.335 4.335 4.561 -0.226 RESID 663 (S): C 174.708 174.708 174.192 0.516 RESID 663 (S): CA 58.639 58.639 58.524 0.115 RESID 663 (S): CB 63.849 63.849 64.632 -0.783 RESID 663 (S): H 8.385 8.385 8.322 0.063 RESID 664 (R): N 122.132 122.132 122.297 -0.165 RESID 664 (R): HA 4.319 4.319 4.586 -0.267 RESID 664 (R): C 175.951 175.951 174.939 1.012 RESID 664 (R): CA 55.931 55.931 56.702 -0.770 RESID 664 (R): CB 30.832 30.832 30.558 0.274 RESID 664 (R): H 8.347 8.347 8.006 0.341 RESID 665 (E): N 122.268 122.268 121.835 0.433 RESID 665 (E): HA 4.262 4.262 4.482 -0.220 RESID 665 (E): C 175.809 175.809 174.833 0.976 RESID 665 (E): CA 56.170 56.170 56.222 -0.052 RESID 665 (E): CB 29.908 29.908 30.692 -0.784 RESID 665 (E): H 8.336 8.336 8.550 -0.214 RESID 666 (I): N 123.984 123.984 119.479 4.505 RESID 666 (I): HA 3.780 3.780 4.379 -0.599 RESID 666 (I): C 174.325 174.325 175.366 -1.041 RESID 666 (I): CA 60.809 60.809 60.528 0.281 RESID 666 (I): CB 39.233 39.233 39.538 -0.305 RESID 666 (I): H 7.920 7.920 7.819 0.101 RESID 667 (D): N 124.228 124.228 125.010 -0.782 RESID 667 (D): HA 4.568 4.568 4.852 -0.284 RESID 667 (D): C 177.001 177.001 175.856 1.145 RESID 667 (D): CA 51.991 51.991 53.247 -1.256 RESID 667 (D): CB 40.310 40.310 40.021 0.289 RESID 667 (D): H 8.072 8.072 8.612 -0.540 RESID 668 (Y): N 125.329 125.329 119.752 5.577 RESID 668 (Y): HA 4.128 4.128 4.302 -0.174 RESID 668 (Y): C 175.901 175.901 175.491 0.410 RESID 668 (Y): CA 60.557 60.557 60.434 0.123 RESID 668 (Y): CB 36.166 36.166 38.135 -1.969 RESID 668 (Y): H 8.493 8.493 8.073 0.420 RESID 669 (T): N 108.533 108.533 107.733 0.800 RESID 669 (T): HA 4.082 4.082 3.991 0.091 RESID 669 (T): C 175.170 175.170 174.807 0.363 RESID 669 (T): CA 64.701 64.701 61.844 2.857 RESID 669 (T): CB 68.924 68.924 67.974 0.950 RESID 669 (T): H 7.948 7.948 7.713 0.235 RESID 670 (A): N 121.252 121.252 123.643 -2.391 RESID 670 (A): HA 4.023 4.023 4.259 -0.236 RESID 670 (A): C 177.747 177.747 177.026 0.721 RESID 670 (A): CA 52.499 52.499 52.249 0.250 RESID 670 (A): CB 19.227 19.227 19.578 -0.351 RESID 670 (A): H 7.366 7.366 7.278 0.088 RESID 671 (Y): N 117.895 117.895 118.332 -0.437 RESID 671 (Y): HA 4.252 4.252 4.097 0.155 RESID 671 (Y): C 176.545 176.545 175.340 1.205 RESID 671 (Y): CA 56.472 56.472 55.927 0.545 RESID 671 (Y): CB 36.559 36.559 36.912 -0.353 RESID 671 (Y): H 7.490 7.490 7.162 0.328 RESID 672 (P): HA 4.300 4.300 4.309 -0.009 RESID 672 (P): C 173.638 173.638 176.432 -2.794 RESID 672 (P): CA 63.751 63.751 64.423 -0.672 RESID 672 (P): CB 31.244 31.244 32.056 -0.812 RESID 673 (W): N 109.940 109.940 114.416 -4.476 RESID 673 (W): HA 4.706 4.706 4.790 -0.084 RESID 673 (W): C 175.471 175.471 176.891 -1.420 RESID 673 (W): CA 52.850 52.850 55.627 -2.777 RESID 673 (W): CB 32.436 32.436 29.049 3.387 RESID 673 (W): H 6.184 6.184 7.350 -1.166 RESID 674 (F): N 123.228 123.228 120.308 2.920 RESID 674 (F): HA 5.101 5.101 4.925 0.176 RESID 674 (F): C 174.684 174.684 175.409 -0.725 RESID 674 (F): CA 59.566 59.566 59.115 0.451 RESID 674 (F): CB 39.968 39.968 40.494 -0.526 RESID 674 (F): H 7.585 7.585 7.814 -0.229 RESID 675 (A): N 130.573 130.573 125.224 5.349 RESID 675 (A): HA 4.842 4.842 4.873 -0.031 RESID 675 (A): C 177.161 177.161 176.948 0.213 RESID 675 (A): CA 51.168 51.168 51.705 -0.537 RESID 675 (A): CB 21.968 21.968 21.136 0.832 RESID 675 (A): H 9.004 9.004 7.863 1.141 RESID 676 (G): C 174.000 174.000 172.964 1.036 RESID 676 (G): CA 46.490 46.490 44.482 2.008 RESID 677 (N): N 124.182 124.182 120.165 4.017 RESID 677 (N): HA 5.006 5.006 5.066 -0.060 RESID 677 (N): C 174.916 174.916 175.208 -0.292 RESID 677 (N): CA 52.605 52.605 52.984 -0.379 RESID 677 (N): CB 37.065 37.065 38.034 -0.969 RESID 677 (N): H 8.657 8.657 8.551 0.106 RESID 678 (M): N 122.806 122.806 121.725 1.081 RESID 678 (M): HA 4.173 4.173 4.455 -0.282 RESID 678 (M): C 175.317 175.317 175.651 -0.334 RESID 678 (M): CA 56.274 56.274 55.187 1.087 RESID 678 (M): CB 35.581 35.581 34.686 0.895 RESID 678 (M): H 7.158 7.158 7.732 -0.574 RESID 679 (E): N 124.655 124.655 119.280 5.375 RESID 679 (E): HA 4.201 4.201 4.558 -0.357 RESID 679 (E): C 178.105 178.105 177.282 0.823 RESID 679 (E): CA 56.016 56.016 54.796 1.220 RESID 679 (E): CB 30.890 30.890 31.582 -0.692 RESID 679 (E): H 8.687 8.687 8.392 0.295 RESID 680 (R): N 125.764 125.764 122.644 3.120 RESID 680 (R): HA 3.280 3.280 3.860 -0.580 RESID 680 (R): C 177.559 177.559 179.068 -1.509 RESID 680 (R): CA 61.054 61.054 60.546 0.508 RESID 680 (R): CB 29.868 29.868 30.255 -0.387 RESID 680 (R): H 9.191 9.191 8.684 0.507 RESID 681 (Q): N 118.109 118.109 119.020 -0.911 RESID 681 (Q): HA 3.993 3.993 4.021 -0.028 RESID 681 (Q): C 178.252 178.252 178.178 0.074 RESID 681 (Q): CA 59.599 59.599 59.380 0.219 RESID 681 (Q): CB 27.765 27.765 27.877 -0.112 RESID 681 (Q): H 9.085 9.085 8.587 0.498 RESID 682 (Q): N 118.128 118.128 117.055 1.073 RESID 682 (Q): HA 4.051 4.051 4.046 0.005 RESID 682 (Q): C 178.328 178.328 178.544 -0.216 RESID 682 (Q): CA 58.765 58.765 59.185 -0.420 RESID 682 (Q): CB 28.232 28.232 28.404 -0.172 RESID 682 (Q): H 7.287 7.287 8.489 -1.202 RESID 683 (T): N 116.436 116.436 116.091 0.345 RESID 683 (T): HA 3.641 3.641 3.940 -0.299 RESID 683 (T): CA 67.504 67.504 67.515 -0.011 RESID 683 (T): CB 67.667 67.667 68.326 -0.659 RESID 683 (T): H 7.813 7.813 7.808 0.005 RESID 684 (D): N 123.084 123.084 121.175 1.909 RESID 684 (D): HA 4.228 4.228 4.498 -0.271 RESID 684 (D): C 178.426 178.426 177.389 1.037 RESID 684 (D): CA 58.020 58.020 57.317 0.703 RESID 684 (D): CB 39.826 39.826 41.102 -1.276 RESID 684 (D): H 8.384 8.384 7.620 0.764 RESID 685 (N): N 116.068 116.068 116.744 -0.676 RESID 685 (N): HA 4.319 4.319 4.609 -0.290 RESID 685 (N): C 177.207 177.207 177.382 -0.175 RESID 685 (N): CA 55.747 55.747 54.774 0.973 RESID 685 (N): CB 38.197 38.197 38.636 -0.439 RESID 685 (N): H 7.667 7.667 7.899 -0.232 RESID 686 (L): N 120.906 120.906 120.892 0.014 RESID 686 (L): HA 4.169 4.169 4.212 -0.043 RESID 686 (L): C 179.394 179.394 177.886 1.508 RESID 686 (L): CA 57.821 57.821 57.688 0.133 RESID 686 (L): CB 42.692 42.692 41.873 0.820 RESID 686 (L): H 7.993 7.993 7.809 0.184 RESID 687 (L): N 114.941 114.941 113.301 1.640 RESID 687 (L): HA 4.051 4.051 4.762 -0.711 RESID 687 (L): C 178.742 178.742 177.751 0.991 RESID 687 (L): CA 56.437 56.437 54.410 2.027 RESID 687 (L): CB 42.842 42.842 40.359 2.483 RESID 687 (L): H 8.166 8.166 7.623 0.543 RESID 688 (K): N 118.446 118.446 120.085 -1.639 RESID 688 (K): HA 3.713 3.713 4.165 -0.452 RESID 688 (K): C 177.260 177.260 177.390 -0.130 RESID 688 (K): CA 60.478 60.478 58.701 1.777 RESID 688 (K): CB 32.084 32.084 32.264 -0.180 RESID 688 (K): H 7.635 7.635 7.597 0.038 RESID 689 (S): N 111.039 111.039 113.722 -2.683 RESID 689 (S): HA 4.417 4.417 4.648 -0.231 RESID 689 (S): C 174.495 174.495 173.240 1.255 RESID 689 (S): CA 58.387 58.387 57.760 0.627 RESID 689 (S): CB 63.281 63.281 63.341 -0.060 RESID 689 (S): H 7.709 7.709 8.204 -0.495 RESID 690 (H): N 120.253 120.253 121.426 -1.173 RESID 690 (H): HA 4.576 4.576 4.777 -0.201 RESID 690 (H): C 173.913 173.913 174.021 -0.108 RESID 690 (H): CA 56.076 56.076 56.432 -0.356 RESID 690 (H): CB 31.853 31.853 31.986 -0.133 RESID 690 (H): H 7.647 7.647 7.581 0.066 RESID 691 (A): N 120.403 120.403 121.832 -1.429 RESID 691 (A): HA 4.278 4.278 4.649 -0.371 RESID 691 (A): C 179.503 179.503 175.923 3.580 RESID 691 (A): CA 51.718 51.718 51.130 0.588 RESID 691 (A): CB 20.269 20.269 21.353 -1.084 RESID 691 (A): H 8.452 8.452 8.541 -0.089 RESID 692 (S): N 117.464 117.464 116.471 0.993 RESID 692 (S): HA 4.047 4.047 4.320 -0.273 RESID 692 (S): C 175.307 175.307 175.656 -0.349 RESID 692 (S): CA 60.434 60.434 60.178 0.255 RESID 692 (S): CB 63.132 63.132 62.768 0.364 RESID 692 (S): H 9.002 9.002 8.747 0.255 RESID 693 (G): N 113.364 113.364 114.322 -0.958 RESID 693 (G): C 174.739 174.739 173.655 1.084 RESID 693 (G): CA 44.850 44.850 44.893 -0.043 RESID 693 (G): H 9.873 9.873 8.901 0.972 RESID 694 (T): N 120.932 120.932 118.827 2.105 RESID 694 (T): HA 5.923 5.923 5.422 0.501 RESID 694 (T): C 173.253 173.253 173.601 -0.348 RESID 694 (T): CA 63.429 63.429 62.799 0.630 RESID 694 (T): CB 68.091 68.091 69.335 -1.244 RESID 694 (T): H 8.240 8.240 7.522 0.718 RESID 695 (Y): N 123.567 123.567 124.582 -1.015 RESID 695 (Y): HA 5.976 5.976 5.518 0.458 RESID 695 (Y): C 171.737 171.737 173.263 -1.526 RESID 695 (Y): CA 55.235 55.235 55.038 0.197 RESID 695 (Y): CB 44.289 44.289 41.236 3.053 RESID 695 (Y): H 8.765 8.765 8.484 0.281 RESID 696 (L): N 115.294 115.294 116.691 -1.397 RESID 696 (L): HA 5.103 5.103 5.298 -0.195 RESID 696 (L): C 174.368 174.368 174.639 -0.271 RESID 696 (L): CA 53.832 53.832 54.407 -0.575 RESID 696 (L): CB 46.294 46.294 46.171 0.123 RESID 696 (L): H 9.008 9.008 9.043 -0.035 RESID 697 (I): N 122.087 122.087 119.903 2.184 RESID 697 (I): HA 5.293 5.293 4.869 0.424 RESID 697 (I): C 173.625 173.625 174.804 -1.179 RESID 697 (I): CA 59.806 59.806 60.433 -0.627 RESID 697 (I): CB 38.766 38.766 40.722 -1.956 RESID 697 (I): H 9.276 9.276 8.681 0.595 RESID 698 (R): N 123.307 123.307 125.066 -1.759 RESID 698 (R): HA 5.144 5.144 4.294 0.850 RESID 698 (R): C 173.789 173.789 174.339 -0.550 RESID 698 (R): CA 52.171 52.171 53.697 -1.526 RESID 698 (R): CB 33.426 33.426 32.960 0.466 RESID 698 (R): H 9.032 9.032 8.656 0.376 RESID 699 (E): N 122.502 122.502 119.528 2.974 RESID 699 (E): HA 4.991 4.991 4.710 0.281 RESID 699 (E): C 175.788 175.788 174.440 1.348 RESID 699 (E): CA 54.839 54.839 55.146 -0.307 RESID 699 (E): CB 32.923 32.923 33.865 -0.942 RESID 699 (E): H 8.453 8.453 7.987 0.466 RESID 700 (R): N 125.039 125.039 122.502 2.537 RESID 700 (R): HA 4.654 4.654 4.750 -0.096 RESID 700 (R): H 8.844 8.844 8.476 0.368 RESID 701 (P): HA 4.215 4.215 4.403 -0.188 RESID 701 (P): C 176.485 176.485 175.679 0.806 RESID 701 (P): CA 64.030 64.030 63.502 0.528 RESID 701 (P): CB 31.450 31.450 32.300 -0.850 RESID 702 (A): N 120.718 120.718 126.392 -5.674 RESID 702 (A): HA 4.243 4.243 4.490 -0.247 RESID 702 (A): C 176.924 176.924 176.491 0.433 RESID 702 (A): CA 52.068 52.068 51.784 0.284 RESID 702 (A): CB 19.427 19.427 20.422 -0.995 RESID 702 (A): H 8.217 8.217 8.262 -0.045 RESID 703 (E): N 118.107 118.107 120.655 -2.548 RESID 703 (E): HA 4.305 4.305 4.278 0.027 RESID 703 (E): C 176.308 176.308 177.278 -0.970 RESID 703 (E): H 7.638 7.638 8.927 -1.289 RESID 704 (A): N 122.161 122.161 121.539 0.622 RESID 704 (A): HA 4.135 4.135 4.539 -0.404 RESID 704 (A): C 178.439 178.439 175.484 2.955 RESID 704 (A): H 8.596 8.596 8.005 0.591 RESID 705 (E): HA 4.646 4.646 4.949 -0.303 RESID 705 (E): C 175.340 175.340 176.276 -0.936 RESID 705 (E): H 7.642 7.642 8.300 -0.658 RESID 706 (R): N 122.871 122.871 121.405 1.466 RESID 706 (R): HA 4.640 4.640 4.614 0.026 RESID 706 (R): C 175.645 175.645 175.543 0.102 RESID 706 (R): H 8.163 8.163 8.417 -0.254 RESID 707 (F): N 113.719 113.719 116.028 -2.309 RESID 707 (F): HA 5.784 5.784 4.871 0.913 RESID 707 (F): C 174.536 174.536 174.118 0.418 RESID 707 (F): H 8.370 8.370 7.925 0.445 RESID 708 (A): N 119.650 119.650 124.328 -4.678 RESID 708 (A): HA 5.120 5.120 5.090 0.030 RESID 708 (A): C 175.964 175.964 175.170 0.794 RESID 708 (A): CA 51.013 51.013 50.843 0.170 RESID 708 (A): CB 21.880 21.880 22.589 -0.709 RESID 708 (A): H 8.868 8.868 8.154 0.714 RESID 709 (I): N 121.077 121.077 123.533 -2.456 RESID 709 (I): HA 4.647 4.647 4.746 -0.099 RESID 709 (I): C 175.049 175.049 174.980 0.069 RESID 709 (I): CA 60.499 60.499 60.399 0.100 RESID 709 (I): CB 39.996 39.996 39.855 0.141 RESID 709 (I): H 9.130 9.130 8.321 0.809 RESID 710 (S): N 125.122 125.122 122.658 2.464 RESID 710 (S): HA 5.454 5.454 5.329 0.125 RESID 710 (S): C 172.024 172.024 172.955 -0.931 RESID 710 (S): CA 57.614 57.614 56.448 1.166 RESID 710 (S): CB 64.989 64.989 64.691 0.298 RESID 710 (S): H 9.204 9.204 8.785 0.419 RESID 711 (I): N 121.512 121.512 124.358 -2.846 RESID 711 (I): HA 5.139 5.139 5.128 0.011 RESID 711 (I): C 173.093 173.093 173.346 -0.253 RESID 711 (I): CA 57.633 57.633 59.108 -1.475 RESID 711 (I): CB 42.823 42.823 43.267 -0.444 RESID 711 (I): H 8.825 8.825 8.583 0.242 RESID 712 (K): N 128.814 128.814 125.427 3.387 RESID 712 (K): HA 4.755 4.755 5.066 -0.311 RESID 712 (K): C 174.850 174.850 174.678 0.172 RESID 712 (K): CA 54.245 54.245 54.633 -0.388 RESID 712 (K): CB 33.334 33.334 33.456 -0.122 RESID 712 (K): H 8.863 8.863 8.589 0.274 RESID 713 (F): N 130.119 130.119 124.670 5.449 RESID 713 (F): HA 4.868 4.868 4.684 0.184 RESID 713 (F): C 174.223 174.223 174.214 0.009 RESID 713 (F): CA 58.149 58.149 57.444 0.705 RESID 713 (F): CB 41.602 41.602 43.429 -1.827 RESID 713 (F): H 9.373 9.373 8.194 1.179 RESID 714 (N): N 125.766 125.766 122.135 3.631 RESID 714 (N): HA 3.898 3.898 4.101 -0.203 RESID 714 (N): C 173.945 173.945 174.244 -0.299 RESID 714 (N): CA 55.006 55.006 54.069 0.937 RESID 714 (N): CB 35.962 35.962 37.668 -1.706 RESID 714 (N): H 8.364 8.364 8.420 -0.056 RESID 715 (D): N 117.708 117.708 113.541 4.167 RESID 715 (D): HA 4.551 4.551 4.350 0.201 RESID 715 (D): C 174.766 174.766 175.312 -0.546 RESID 715 (D): CA 55.045 55.045 55.605 -0.560 RESID 715 (D): CB 40.577 40.577 40.206 0.371 RESID 715 (D): H 8.536 8.536 8.778 -0.242 RESID 716 (E): N 118.715 118.715 115.362 3.353 RESID 716 (E): HA 4.665 4.665 4.514 0.151 RESID 716 (E): C 173.786 173.786 174.479 -0.693 RESID 716 (E): CA 54.942 54.942 54.688 0.254 RESID 716 (E): CB 34.163 34.163 34.013 0.150 RESID 716 (E): H 7.873 7.873 7.515 0.358 RESID 717 (V): N 120.798 120.798 119.893 0.905 RESID 717 (V): HA 4.373 4.373 4.560 -0.187 RESID 717 (V): C 175.325 175.325 175.597 -0.272 RESID 717 (V): CA 61.939 61.939 60.828 1.111 RESID 717 (V): CB 32.017 32.017 31.762 0.255 RESID 717 (V): H 8.473 8.473 8.450 0.023 RESID 718 (K): N 127.136 127.136 126.780 0.356 RESID 718 (K): HA 4.431 4.431 4.486 -0.055 RESID 718 (K): C 174.439 174.439 174.802 -0.363 RESID 718 (K): CA 52.809 52.809 53.863 -1.054 RESID 718 (K): CB 33.105 33.105 35.117 -2.012 RESID 718 (K): H 8.903 8.903 8.483 0.420 RESID 719 (H): N 119.956 119.956 120.564 -0.608 RESID 719 (H): HA 5.223 5.223 4.866 0.357 RESID 719 (H): C 175.173 175.173 174.651 0.522 RESID 719 (H): CA 55.160 55.160 55.190 -0.030 RESID 719 (H): CB 32.882 32.882 29.919 2.963 RESID 719 (H): H 8.422 8.422 8.551 -0.129 RESID 720 (I): N 126.629 126.629 123.935 2.694 RESID 720 (I): HA 4.136 4.136 4.064 0.072 RESID 720 (I): C 175.372 175.372 175.432 -0.060 RESID 720 (I): CA 59.976 59.976 61.838 -1.862 RESID 720 (I): CB 41.028 41.028 38.721 2.307 RESID 720 (I): H 9.646 9.646 8.868 0.778 RESID 721 (K): N 127.276 127.276 126.011 1.265 RESID 721 (K): HA 4.227 4.227 4.578 -0.351 RESID 721 (K): C 174.877 174.877 175.705 -0.828 RESID 721 (K): CA 57.540 57.540 55.824 1.716 RESID 721 (K): CB 33.049 33.049 33.735 -0.686 RESID 721 (K): H 8.741 8.741 8.665 0.076 RESID 722 (V): N 123.343 123.343 125.831 -2.488 RESID 722 (V): HA 4.173 4.173 4.216 -0.043 RESID 722 (V): C 174.522 174.522 174.495 0.027 RESID 722 (V): CA 61.495 61.495 60.530 0.965 RESID 722 (V): CB 30.392 30.392 32.649 -2.257 RESID 722 (V): H 8.166 8.166 8.084 0.082 RESID 723 (V): N 127.934 127.934 126.716 1.218 RESID 723 (V): HA 4.146 4.146 4.644 -0.498 RESID 723 (V): C 174.212 174.212 174.512 -0.300 RESID 723 (V): CA 61.751 61.751 60.775 0.976 RESID 723 (V): CB 33.279 33.279 34.174 -0.895 RESID 723 (V): H 8.469 8.469 8.190 0.279 RESID 724 (E): N 125.632 125.632 128.795 -3.163 RESID 724 (E): HA 5.156 5.156 5.232 -0.076 RESID 724 (E): C 175.573 175.573 175.427 0.146 RESID 724 (E): CA 54.557 54.557 55.122 -0.565 RESID 724 (E): CB 32.441 32.441 31.418 1.023 RESID 724 (E): H 8.518 8.518 8.679 -0.161 RESID 725 (K): N 125.857 125.857 125.252 0.605 RESID 725 (K): HA 4.452 4.452 4.642 -0.190 RESID 725 (K): C 175.624 175.624 175.797 -0.173 RESID 725 (K): CA 56.254 56.254 55.693 0.561 RESID 725 (K): CB 35.041 35.041 35.790 -0.749 RESID 725 (K): H 8.671 8.671 8.758 -0.087 RESID 726 (D): N 127.302 127.302 121.916 5.386 RESID 726 (D): HA 4.191 4.191 4.344 -0.153 RESID 726 (D): C 174.291 174.291 175.352 -1.061 RESID 726 (D): CA 56.022 56.022 55.758 0.264 RESID 726 (D): CB 39.391 39.391 40.121 -0.730 RESID 726 (D): H 9.485 9.485 8.866 0.619 RESID 727 (N): N 110.250 110.250 113.272 -3.022 RESID 727 (N): HA 4.223 4.223 4.265 -0.042 RESID 727 (N): C 173.825 173.825 173.181 0.644 RESID 727 (N): CA 54.672 54.672 54.836 -0.164 RESID 727 (N): CB 37.344 37.344 38.328 -0.984 RESID 727 (N): H 8.344 8.344 8.554 -0.210 RESID 728 (W): N 119.098 119.098 116.035 3.063 RESID 728 (W): HA 5.316 5.316 4.928 0.388 RESID 728 (W): C 174.989 174.989 174.582 0.407 RESID 728 (W): CA 56.712 56.712 56.609 0.103 RESID 728 (W): CB 33.343 33.343 32.412 0.931 RESID 728 (W): H 8.050 8.050 7.780 0.270 RESID 729 (I): N 121.706 121.706 121.482 0.224 RESID 729 (I): HA 5.512 5.512 5.231 0.281 RESID 729 (I): C 175.265 175.265 173.952 1.313 RESID 729 (I): CA 58.794 58.794 59.356 -0.562 RESID 729 (I): CB 41.091 41.091 41.243 -0.152 RESID 729 (I): H 9.298 9.298 9.554 -0.256 RESID 730 (H): N 121.063 121.063 124.707 -3.644 RESID 730 (H): HA 5.151 5.151 5.580 -0.429 RESID 730 (H): C 173.774 173.774 175.283 -1.509 RESID 730 (H): CA 56.519 56.519 54.653 1.866 RESID 730 (H): CB 32.509 32.509 31.818 0.691 RESID 730 (H): H 9.024 9.024 9.068 -0.044 RESID 731 (I): N 112.363 112.363 116.900 -4.537 RESID 731 (I): HA 4.896 4.896 4.353 0.543 RESID 731 (I): CA 62.302 62.302 62.811 -0.509 RESID 731 (I): CB 39.387 39.387 38.584 0.803 RESID 731 (I): H 9.425 9.425 8.577 0.848 RESID 732 (T): N 117.292 117.292 113.029 4.263 RESID 732 (T): HA 4.679 4.679 4.554 0.125 RESID 732 (T): C 173.467 173.467 173.787 -0.320 RESID 732 (T): CA 59.795 59.795 60.235 -0.440 RESID 732 (T): CB 69.896 69.896 71.560 -1.664 RESID 732 (T): H 8.421 8.421 7.774 0.647 RESID 733 (E): N 123.689 123.689 119.590 4.099 RESID 733 (E): HA 2.974 2.974 4.496 -1.522 RESID 733 (E): C 175.819 175.819 175.911 -0.092 RESID 733 (E): CA 58.898 58.898 56.149 2.749 RESID 733 (E): CB 28.991 28.991 29.565 -0.574 RESID 733 (E): H 8.615 8.615 8.516 0.099 RESID 734 (A): N 117.705 117.705 121.300 -3.595 RESID 734 (A): HA 3.912 3.912 4.287 -0.375 RESID 734 (A): C 177.024 177.024 176.924 0.100 RESID 734 (A): CA 53.262 53.262 52.706 0.556 RESID 734 (A): CB 19.797 19.797 20.107 -0.310 RESID 734 (A): H 7.654 7.654 7.835 -0.181 RESID 735 (K): N 119.239 119.239 122.310 -3.071 RESID 735 (K): HA 4.091 4.091 4.369 -0.278 RESID 735 (K): C 172.048 172.048 175.485 -3.437 RESID 735 (K): CA 54.373 54.373 55.948 -1.575 RESID 735 (K): CB 33.343 33.343 30.682 2.661 RESID 735 (K): H 7.214 7.214 8.485 -1.271 RESID 736 (K): N 123.194 123.194 122.673 0.521 RESID 736 (K): HA 4.737 4.737 4.819 -0.082 RESID 736 (K): C 174.901 174.901 175.797 -0.896 RESID 736 (K): CA 54.703 54.703 55.942 -1.239 RESID 736 (K): CB 35.093 35.093 33.124 1.969 RESID 736 (K): H 7.850 7.850 7.896 -0.046 RESID 737 (F): N 117.645 117.645 123.885 -6.240 RESID 737 (F): HA 4.926 4.926 5.037 -0.111 RESID 737 (F): C 175.500 175.500 174.834 0.666 RESID 737 (F): CA 56.913 56.913 57.081 -0.169 RESID 737 (F): CB 43.468 43.468 43.401 0.067 RESID 737 (F): H 9.079 9.079 9.219 -0.140 RESID 738 (D): N 119.264 119.264 120.315 -1.051 RESID 738 (D): HA 4.717 4.717 4.240 0.477 RESID 738 (D): C 176.014 176.014 176.233 -0.219 RESID 738 (D): CA 55.645 55.645 54.994 0.651 RESID 738 (D): CB 41.720 41.720 41.403 0.318 RESID 738 (D): H 9.332 9.332 8.808 0.524 RESID 739 (S): N 108.541 108.541 114.331 -5.790 RESID 739 (S): HA 4.649 4.649 4.706 -0.057 RESID 739 (S): C 173.719 173.719 174.944 -1.225 RESID 739 (S): CA 57.148 57.148 57.020 0.128 RESID 739 (S): CB 66.475 66.475 65.218 1.257 RESID 739 (S): H 7.379 7.379 8.035 -0.656 RESID 740 (L): N 122.926 122.926 127.277 -4.351 RESID 740 (L): HA 3.756 3.756 4.126 -0.370 RESID 740 (L): C 177.267 177.267 178.368 -1.101 RESID 740 (L): CA 57.834 57.834 58.080 -0.246 RESID 740 (L): CB 40.583 40.583 42.258 -1.675 RESID 740 (L): H 8.939 8.939 9.097 -0.158 RESID 741 (L): N 116.722 116.722 118.461 -1.739 RESID 741 (L): HA 3.775 3.775 4.193 -0.418 RESID 741 (L): C 177.528 177.528 178.399 -0.871 RESID 741 (L): CA 58.139 58.139 58.656 -0.517 RESID 741 (L): CB 41.677 41.677 41.186 0.491 RESID 741 (L): H 7.814 7.814 8.769 -0.955 RESID 742 (E): N 116.747 116.747 119.816 -3.069 RESID 742 (E): HA 3.867 3.867 4.038 -0.171 RESID 742 (E): C 178.282 178.282 178.911 -0.629 RESID 742 (E): CA 59.139 59.139 59.467 -0.328 RESID 742 (E): CB 30.433 30.433 29.513 0.920 RESID 742 (E): H 7.541 7.541 7.752 -0.211 RESID 743 (L): N 122.157 122.157 120.774 1.383 RESID 743 (L): HA 1.963 1.963 2.680 -0.717 RESID 743 (L): C 177.315 177.315 178.539 -1.224 RESID 743 (L): CA 58.739 58.739 57.740 0.999 RESID 743 (L): CB 41.715 41.715 41.848 -0.133 RESID 743 (L): H 7.076 7.076 7.432 -0.356 RESID 744 (V): N 119.754 119.754 118.820 0.934 RESID 744 (V): HA 2.790 2.790 3.462 -0.672 RESID 744 (V): C 177.621 177.621 177.897 -0.276 RESID 744 (V): CA 66.844 66.844 66.856 -0.012 RESID 744 (V): CB 30.965 30.965 31.406 -0.441 RESID 744 (V): H 8.116 8.116 7.877 0.239 RESID 745 (E): N 116.169 116.169 118.806 -2.637 RESID 745 (E): HA 3.715 3.715 3.705 0.010 RESID 745 (E): C 179.560 179.560 178.999 0.561 RESID 745 (E): CA 59.322 59.322 59.144 0.178 RESID 745 (E): CB 29.086 29.086 29.461 -0.375 RESID 745 (E): H 8.168 8.168 7.923 0.245 RESID 746 (Y): N 120.022 120.022 119.992 0.030 RESID 746 (Y): HA 4.093 4.093 4.097 -0.004 RESID 746 (Y): C 180.010 180.010 177.986 2.024 RESID 746 (Y): CA 62.594 62.594 61.562 1.032 RESID 746 (Y): CB 38.828 38.828 39.114 -0.286 RESID 746 (Y): H 7.774 7.774 7.923 -0.149 RESID 747 (Y): N 118.480 118.480 116.535 1.945 RESID 747 (Y): HA 5.055 5.055 4.555 0.500 RESID 747 (Y): C 175.796 175.796 177.680 -1.884 RESID 747 (Y): CA 61.137 61.137 58.232 2.905 RESID 747 (Y): CB 36.930 36.930 37.892 -0.962 RESID 747 (Y): H 7.782 7.782 8.477 -0.695 RESID 748 (Q): N 118.696 118.696 120.306 -1.610 RESID 748 (Q): HA 4.389 4.389 3.361 1.028 RESID 748 (Q): C 177.777 177.777 176.771 1.006 RESID 748 (Q): CA 57.717 57.717 59.478 -1.761 RESID 748 (Q): CB 28.520 28.520 28.273 0.247 RESID 748 (Q): H 7.838 7.838 7.640 0.198 RESID 749 (C): N 111.118 111.118 113.295 -2.177 RESID 749 (C): HA 4.602 4.602 4.359 0.243 RESID 749 (C): C 172.887 172.887 173.708 -0.821 RESID 749 (C): CA 57.434 57.434 58.008 -0.574 RESID 749 (C): CB 29.266 29.266 27.794 1.472 RESID 749 (C): H 7.145 7.145 7.824 -0.679 RESID 750 (H): N 120.227 120.227 119.884 0.343 RESID 750 (H): HA 4.332 4.332 4.692 -0.360 RESID 750 (H): C 171.842 171.842 174.062 -2.220 RESID 750 (H): CA 55.077 55.077 54.399 0.678 RESID 750 (H): CB 29.376 29.376 32.712 -3.336 RESID 750 (H): H 7.470 7.470 7.446 0.024 RESID 751 (S): N 113.120 113.120 117.749 -4.629 RESID 751 (S): HA 3.782 3.782 4.318 -0.536 RESID 751 (S): C 176.653 176.653 174.893 1.760 RESID 751 (S): CA 57.812 57.812 59.376 -1.564 RESID 751 (S): CB 62.783 62.783 63.773 -0.990 RESID 751 (S): H 8.404 8.404 8.639 -0.235 RESID 752 (L): N 127.293 127.293 123.476 3.817 RESID 752 (L): HA 4.069 4.069 4.460 -0.391 RESID 752 (L): C 177.524 177.524 177.367 0.157 RESID 752 (L): CA 57.396 57.396 55.070 2.326 RESID 752 (L): CB 42.487 42.487 40.584 1.903 RESID 752 (L): H 8.553 8.553 8.385 0.168 RESID 753 (K): N 122.249 122.249 119.451 2.798 RESID 753 (K): HA 4.328 4.328 4.437 -0.109 RESID 753 (K): C 176.426 176.426 177.828 -1.402 RESID 753 (K): CA 57.554 57.554 58.067 -0.513 RESID 753 (K): CB 32.174 32.174 31.473 0.701 RESID 753 (K): H 8.303 8.303 8.285 0.018 RESID 754 (E): N 115.401 115.401 120.021 -4.620 RESID 754 (E): HA 4.085 4.085 4.137 -0.052 RESID 754 (E): C 176.838 176.838 177.993 -1.155 RESID 754 (E): CA 58.097 58.097 58.774 -0.677 RESID 754 (E): CB 29.500 29.500 29.541 -0.041 RESID 754 (E): H 7.188 7.188 8.274 -1.086 RESID 755 (S): N 113.852 113.852 112.859 0.993 RESID 755 (S): HA 4.402 4.402 4.533 -0.131 RESID 755 (S): C 172.067 172.067 174.335 -2.268 RESID 755 (S): CA 59.448 59.448 59.616 -0.168 RESID 755 (S): CB 65.680 65.680 65.093 0.588 RESID 755 (S): H 7.838 7.838 7.691 0.147 RESID 756 (F): N 121.742 121.742 121.649 0.093 RESID 756 (F): HA 4.570 4.570 4.752 -0.182 RESID 756 (F): C 174.941 174.941 175.015 -0.074 RESID 756 (F): CA 56.748 56.748 56.404 0.345 RESID 756 (F): CB 40.281 40.281 39.889 0.392 RESID 756 (F): H 8.223 8.223 8.685 -0.462 RESID 757 (K): N 122.713 122.713 125.026 -2.313 RESID 757 (K): HA 4.071 4.071 4.006 0.065 RESID 757 (K): C 176.793 176.793 177.047 -0.254 RESID 757 (K): CA 59.157 59.157 59.267 -0.110 RESID 757 (K): CB 32.333 32.333 32.663 -0.330 RESID 757 (K): H 8.388 8.388 8.630 -0.242 RESID 758 (Q): N 114.972 114.972 116.647 -1.675 RESID 758 (Q): HA 4.161 4.161 4.399 -0.238 RESID 758 (Q): C 175.591 175.591 175.984 -0.393 RESID 758 (Q): CA 56.469 56.469 56.093 0.376 RESID 758 (Q): CB 27.987 27.987 27.891 0.096 RESID 758 (Q): H 8.662 8.662 8.109 0.553 RESID 759 (L): N 124.472 124.472 121.671 2.801 RESID 759 (L): HA 3.679 3.679 4.699 -1.020 RESID 759 (L): C 173.228 173.228 174.926 -1.698 RESID 759 (L): CA 52.325 52.325 55.031 -2.706 RESID 759 (L): CB 41.512 41.512 43.680 -2.168 RESID 759 (L): H 7.884 7.884 7.757 0.127 RESID 760 (D): N 119.321 119.321 123.104 -3.783 RESID 760 (D): HA 4.485 4.485 4.652 -0.168 RESID 760 (D): C 173.467 173.467 175.207 -1.740 RESID 760 (D): CA 52.125 52.125 54.546 -2.421 RESID 760 (D): CB 39.028 39.028 39.754 -0.726 RESID 760 (D): H 6.594 6.594 8.617 -2.023 RESID 761 (T): N 117.213 117.213 116.354 0.859 RESID 761 (T): HA 4.643 4.643 4.251 0.392 RESID 761 (T): C 172.158 172.158 173.201 -1.043 RESID 761 (T): CA 60.197 60.197 60.283 -0.086 RESID 761 (T): CB 69.046 69.046 70.228 -1.182 RESID 761 (T): H 7.637 7.637 7.828 -0.191 RESID 762 (T): N 114.193 114.193 116.839 -2.646 RESID 762 (T): HA 4.569 4.569 4.406 0.163 RESID 762 (T): C 175.698 175.698 173.912 1.786 RESID 762 (T): CA 60.808 60.808 59.950 0.858 RESID 762 (T): CB 70.636 70.636 70.939 -0.303 RESID 762 (T): H 7.284 7.284 7.965 -0.681 RESID 763 (L): N 117.473 117.473 122.264 -4.791 RESID 763 (L): HA 3.463 3.463 3.799 -0.336 RESID 763 (L): C 174.348 174.348 176.584 -2.236 RESID 763 (L): CA 53.982 53.982 55.190 -1.208 RESID 763 (L): CB 35.683 35.683 40.054 -4.371 RESID 763 (L): H 8.093 8.093 8.108 -0.015 RESID 764 (K): N 127.491 127.491 124.155 3.336 RESID 764 (K): HA 3.958 3.958 4.060 -0.102 RESID 764 (K): C 176.734 176.734 176.373 0.361 RESID 764 (K): CA 59.696 59.696 57.537 2.159 RESID 764 (K): CB 35.167 35.167 33.381 1.786 RESID 764 (K): H 7.118 7.118 8.127 -1.009 RESID 765 (Y): N 115.804 115.804 116.108 -0.304 RESID 765 (Y): HA 5.464 5.464 4.845 0.619 RESID 765 (Y): C 172.048 172.048 172.229 -0.181 RESID 765 (Y): CA 52.519 52.519 55.330 -2.811 RESID 765 (Y): CB 40.376 40.376 38.784 1.592 RESID 765 (Y): H 7.848 7.848 8.393 -0.545 RESID 766 (P): HA 3.626 3.626 4.319 -0.693 RESID 766 (P): C 180.469 180.469 176.073 4.396 RESID 767 (Y): N 122.791 122.791 114.571 8.220 RESID 767 (Y): HA 3.784 3.784 4.068 -0.284 RESID 767 (Y): C 174.575 174.575 177.527 -2.952 RESID 767 (Y): CA 60.986 60.986 58.650 2.336 RESID 767 (Y): CB 37.626 37.626 37.296 0.330 RESID 767 (Y): H 8.306 8.306 8.247 0.059 RESID 768 (K): N 118.817 118.817 122.198 -3.381 RESID 768 (K): HA 3.903 3.903 3.809 0.094 RESID 768 (K): C 176.259 176.259 176.344 -0.085 RESID 768 (K): CA 56.595 56.595 58.770 -2.175 RESID 768 (K): CB 32.605 32.605 32.337 0.268 RESID 768 (K): H 6.785 6.785 8.145 -1.360 RESID 769 (S): N 114.539 114.539 112.180 2.359 RESID 769 (S): HA 4.317 4.317 4.606 -0.289 RESID 769 (S): C 174.092 174.092 173.167 0.925 RESID 769 (S): CA 58.647 58.647 58.736 -0.089 RESID 769 (S): CB 63.883 63.883 63.961 -0.078 RESID 769 (S): H 7.765 7.765 8.291 -0.526 RESID 770 (R): N 122.458 122.458 125.029 -2.571 RESID 770 (R): HA 4.322 4.322 4.486 -0.164 RESID 770 (R): C 175.130 175.130 175.169 -0.039 RESID 770 (R): CA 55.664 55.664 55.956 -0.292 RESID 770 (R): CB 30.880 30.880 30.852 0.028 RESID 770 (R): H 8.082 8.082 8.588 -0.506 N HA C CA CB H RESID 662 (P): ----- -0.173 0.419 0.447 0.872 ----- RESID 663 (S): -3.785 -0.226 0.516 0.115 -0.783 0.063 RESID 664 (R): -0.165 -0.267 1.012 -0.770 0.274 0.341 RESID 665 (E): 0.433 -0.220 0.976 -0.052 -0.784 -0.214 RESID 666 (I): 4.505 -0.599 -1.041 0.281 -0.305 0.101 RESID 667 (D): -0.782 -0.284 1.145 -1.256 0.289 -0.540 RESID 668 (Y): 5.577 -0.174 0.410 0.123 -1.969 0.420 RESID 669 (T): 0.800 0.091 0.363 2.857 0.950 0.235 RESID 670 (A): -2.391 -0.236 0.721 0.250 -0.351 0.088 RESID 671 (Y): -0.437 0.155 1.205 0.545 -0.353 0.328 RESID 672 (P): ----- -0.009 -2.794 -0.672 -0.812 ----- RESID 673 (W): -4.476 -0.084 -1.420 -2.777 3.387 -1.166 RESID 674 (F): 2.920 0.176 -0.725 0.451 -0.526 -0.229 RESID 675 (A): 5.349 -0.031 0.213 -0.537 0.832 1.141 RESID 676 (G): ----- ----- 1.036 2.008 ----- ----- RESID 677 (N): 4.017 -0.060 -0.292 -0.379 -0.969 0.106 RESID 678 (M): 1.081 -0.282 -0.334 1.087 0.895 -0.574 RESID 679 (E): 5.375 -0.357 0.823 1.220 -0.692 0.295 RESID 680 (R): 3.120 -0.580 -1.509 0.508 -0.387 0.507 RESID 681 (Q): -0.911 -0.028 0.074 0.219 -0.112 0.498 RESID 682 (Q): 1.073 0.005 -0.216 -0.420 -0.172 -1.202 RESID 683 (T): 0.345 -0.299 ----- -0.011 -0.659 0.005 RESID 684 (D): 1.909 -0.271 1.037 0.703 -1.276 0.764 RESID 685 (N): -0.676 -0.290 -0.175 0.973 -0.439 -0.232 RESID 686 (L): 0.014 -0.043 1.508 0.133 0.820 0.184 RESID 687 (L): 1.640 -0.711 0.991 2.027 2.483 0.543 RESID 688 (K): -1.639 -0.452 -0.130 1.777 -0.180 0.038 RESID 689 (S): -2.683 -0.231 1.255 0.627 -0.060 -0.495 RESID 690 (H): -1.173 -0.201 -0.108 -0.356 -0.133 0.066 RESID 691 (A): -1.429 -0.371 3.580 0.588 -1.084 -0.089 RESID 692 (S): 0.993 -0.273 -0.349 0.255 0.364 0.255 RESID 693 (G): -0.958 ----- 1.084 -0.043 ----- 0.972 RESID 694 (T): 2.105 0.501 -0.348 0.630 -1.244 0.718 RESID 695 (Y): -1.015 0.458 -1.526 0.197 3.053 0.281 RESID 696 (L): -1.397 -0.195 -0.271 -0.575 0.123 -0.035 RESID 697 (I): 2.184 0.424 -1.179 -0.627 -1.956 0.595 RESID 698 (R): -1.759 0.850 -0.550 -1.526 0.466 0.376 RESID 699 (E): 2.974 0.281 1.348 -0.307 -0.942 0.466 RESID 700 (R): 2.537 -0.096 ----- ----- ----- 0.368 RESID 701 (P): ----- -0.188 0.806 0.528 -0.850 ----- RESID 702 (A): -5.674 -0.247 0.433 0.284 -0.995 -0.045 RESID 703 (E): -2.548 0.027 -0.970 ----- ----- -1.289 RESID 704 (A): 0.622 -0.404 2.955 ----- ----- 0.591 RESID 705 (E): ----- -0.303 -0.936 ----- ----- -0.658 RESID 706 (R): 1.466 0.026 0.102 ----- ----- -0.254 RESID 707 (F): -2.309 0.913 0.418 ----- ----- 0.445 RESID 708 (A): -4.678 0.030 0.794 0.170 -0.709 0.714 RESID 709 (I): -2.456 -0.099 0.069 0.100 0.141 0.809 RESID 710 (S): 2.464 0.125 -0.931 1.166 0.298 0.419 RESID 711 (I): -2.846 0.011 -0.253 -1.475 -0.444 0.242 RESID 712 (K): 3.387 -0.311 0.172 -0.388 -0.122 0.274 RESID 713 (F): 5.449 0.184 0.009 0.705 -1.827 1.179 RESID 714 (N): 3.631 -0.203 -0.299 0.937 -1.706 -0.056 RESID 715 (D): 4.167 0.201 -0.546 -0.560 0.371 -0.242 RESID 716 (E): 3.353 0.151 -0.693 0.254 0.150 0.358 RESID 717 (V): 0.905 -0.187 -0.272 1.111 0.255 0.023 RESID 718 (K): 0.356 -0.055 -0.363 -1.054 -2.012 0.420 RESID 719 (H): -0.608 0.357 0.522 -0.030 2.963 -0.129 RESID 720 (I): 2.694 0.072 -0.060 -1.862 2.307 0.778 RESID 721 (K): 1.265 -0.351 -0.828 1.716 -0.686 0.076 RESID 722 (V): -2.488 -0.043 0.027 0.965 -2.257 0.082 RESID 723 (V): 1.218 -0.498 -0.300 0.976 -0.895 0.279 RESID 724 (E): -3.163 -0.076 0.146 -0.565 1.023 -0.161 RESID 725 (K): 0.605 -0.190 -0.173 0.561 -0.749 -0.087 RESID 726 (D): 5.386 -0.153 -1.061 0.264 -0.730 0.619 RESID 727 (N): -3.022 -0.042 0.644 -0.164 -0.984 -0.210 RESID 728 (W): 3.063 0.388 0.407 0.103 0.931 0.270 RESID 729 (I): 0.224 0.281 1.313 -0.562 -0.152 -0.256 RESID 730 (H): -3.644 -0.429 -1.509 1.866 0.691 -0.044 RESID 731 (I): -4.537 0.543 ----- -0.509 0.803 0.848 RESID 732 (T): 4.263 0.125 -0.320 -0.440 -1.664 0.647 RESID 733 (E): 4.099 -1.522 -0.092 2.749 -0.574 0.099 RESID 734 (A): -3.595 -0.375 0.100 0.556 -0.310 -0.181 RESID 735 (K): -3.071 -0.278 -3.437 -1.575 2.661 -1.271 RESID 736 (K): 0.521 -0.082 -0.896 -1.239 1.969 -0.046 RESID 737 (F): -6.240 -0.111 0.666 -0.169 0.067 -0.140 RESID 738 (D): -1.051 0.477 -0.219 0.651 0.318 0.524 RESID 739 (S): -5.790 -0.057 -1.225 0.128 1.257 -0.656 RESID 740 (L): -4.351 -0.370 -1.101 -0.246 -1.675 -0.158 RESID 741 (L): -1.739 -0.418 -0.871 -0.517 0.491 -0.955 RESID 742 (E): -3.069 -0.171 -0.629 -0.328 0.920 -0.211 RESID 743 (L): 1.383 -0.717 -1.224 0.999 -0.133 -0.356 RESID 744 (V): 0.934 -0.672 -0.276 -0.012 -0.441 0.239 RESID 745 (E): -2.637 0.010 0.561 0.178 -0.375 0.245 RESID 746 (Y): 0.030 -0.004 2.024 1.032 -0.286 -0.149 RESID 747 (Y): 1.945 0.500 -1.884 2.905 -0.962 -0.695 RESID 748 (Q): -1.610 1.028 1.006 -1.761 0.247 0.198 RESID 749 (C): -2.177 0.243 -0.821 -0.574 1.472 -0.679 RESID 750 (H): 0.343 -0.360 -2.220 0.678 -3.336 0.024 RESID 751 (S): -4.629 -0.536 1.760 -1.564 -0.990 -0.235 RESID 752 (L): 3.817 -0.391 0.157 2.326 1.903 0.168 RESID 753 (K): 2.798 -0.109 -1.402 -0.513 0.701 0.018 RESID 754 (E): -4.620 -0.052 -1.155 -0.677 -0.041 -1.086 RESID 755 (S): 0.993 -0.131 -2.268 -0.168 0.588 0.147 RESID 756 (F): 0.093 -0.182 -0.074 0.345 0.392 -0.462 RESID 757 (K): -2.313 0.065 -0.254 -0.110 -0.330 -0.242 RESID 758 (Q): -1.675 -0.238 -0.393 0.376 0.096 0.553 RESID 759 (L): 2.801 -1.020 -1.698 -2.706 -2.168 0.127 RESID 760 (D): -3.783 -0.168 -1.740 -2.421 -0.726 -2.023 RESID 761 (T): 0.859 0.392 -1.043 -0.086 -1.182 -0.191 RESID 762 (T): -2.646 0.163 1.786 0.858 -0.303 -0.681 RESID 763 (L): -4.791 -0.336 -2.236 -1.208 -4.371 -0.015 RESID 764 (K): 3.336 -0.102 0.361 2.159 1.786 -1.009 RESID 765 (Y): -0.304 0.619 -0.181 -2.811 1.592 -0.545 RESID 766 (P): ----- -0.693 4.396 ----- ----- ----- RESID 767 (Y): 8.220 -0.284 -2.952 2.336 0.330 0.059 RESID 768 (K): -3.381 0.094 -0.085 -2.175 0.268 -1.360 RESID 769 (S): 2.359 -0.289 0.925 -0.089 -0.078 -0.526 RESID 770 (R): -2.571 -0.164 -0.039 -0.292 0.028 -0.506 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 104 Average Difference: 0.006 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 112 Average Difference: 0.094 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 106 Average Difference: 0.100 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 103 Average Difference: -0.080 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 101 Average Difference: 0.094 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 105 Average Difference: 0.015 +/- 0.561 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.474 1.072 RESID 660 (R): HA 4.576 4.576 4.652 -0.076 RESID 660 (R): CA 53.850 53.850 54.712 -0.862 RESID 660 (R): CB 30.347 30.347 29.869 0.478 RESID 660 (R): H 8.258 8.258 8.495 -0.237 RESID 662 (P): HA 4.356 4.356 4.477 -0.121 RESID 662 (P): C 177.047 177.047 175.865 1.182 RESID 662 (P): CA 63.221 63.221 62.679 0.542 RESID 662 (P): CB 31.975 31.975 30.387 1.588 RESID 663 (S): N 116.108 116.108 118.431 -2.323 RESID 663 (S): HA 4.335 4.335 4.668 -0.333 RESID 663 (S): C 174.708 174.708 173.391 1.317 RESID 663 (S): CA 58.639 58.639 58.426 0.213 RESID 663 (S): CB 63.849 63.849 63.491 0.358 RESID 663 (S): H 8.385 8.385 8.338 0.047 RESID 664 (R): N 122.132 122.132 126.515 -4.383 RESID 664 (R): HA 4.319 4.319 4.684 -0.365 RESID 664 (R): C 175.951 175.951 174.455 1.496 RESID 664 (R): CA 55.931 55.931 54.994 0.937 RESID 664 (R): CB 30.832 30.832 31.712 -0.880 RESID 664 (R): H 8.347 8.347 8.259 0.088 RESID 665 (E): N 122.268 122.268 119.961 2.307 RESID 665 (E): HA 4.262 4.262 4.619 -0.357 RESID 665 (E): C 175.809 175.809 175.537 0.272 RESID 665 (E): CA 56.170 56.170 55.822 0.348 RESID 665 (E): CB 29.908 29.908 30.425 -0.517 RESID 665 (E): H 8.336 8.336 8.529 -0.193 RESID 666 (I): N 123.984 123.984 123.796 0.188 RESID 666 (I): HA 3.780 3.780 4.083 -0.303 RESID 666 (I): C 174.325 174.325 175.498 -1.173 RESID 666 (I): CA 60.809 60.809 61.602 -0.793 RESID 666 (I): CB 39.233 39.233 38.201 1.032 RESID 666 (I): H 7.920 7.920 8.379 -0.459 RESID 667 (D): N 124.228 124.228 128.180 -3.952 RESID 667 (D): HA 4.568 4.568 4.807 -0.239 RESID 667 (D): C 177.001 177.001 175.841 1.160 RESID 667 (D): CA 51.991 51.991 53.240 -1.250 RESID 667 (D): CB 40.310 40.310 41.185 -0.875 RESID 667 (D): H 8.072 8.072 8.409 -0.337 RESID 668 (Y): N 125.329 125.329 120.021 5.308 RESID 668 (Y): HA 4.128 4.128 4.154 -0.026 RESID 668 (Y): C 175.901 175.901 175.902 -0.001 RESID 668 (Y): CA 60.557 60.557 60.465 0.092 RESID 668 (Y): CB 36.166 36.166 37.914 -1.748 RESID 668 (Y): H 8.493 8.493 8.763 -0.270 RESID 669 (T): N 108.533 108.533 108.283 0.250 RESID 669 (T): HA 4.082 4.082 3.740 0.342 RESID 669 (T): C 175.170 175.170 175.106 0.064 RESID 669 (T): CA 64.701 64.701 63.114 1.587 RESID 669 (T): CB 68.924 68.924 69.324 -0.400 RESID 669 (T): H 7.948 7.948 7.682 0.266 RESID 670 (A): N 121.252 121.252 123.557 -2.305 RESID 670 (A): HA 4.023 4.023 4.024 -0.001 RESID 670 (A): C 177.747 177.747 178.039 -0.292 RESID 670 (A): CA 52.499 52.499 53.304 -0.805 RESID 670 (A): CB 19.227 19.227 18.554 0.673 RESID 670 (A): H 7.366 7.366 7.423 -0.057 RESID 671 (Y): N 117.895 117.895 118.225 -0.330 RESID 671 (Y): HA 4.252 4.252 4.143 0.109 RESID 671 (Y): C 176.545 176.545 174.875 1.670 RESID 671 (Y): CA 56.472 56.472 57.123 -0.651 RESID 671 (Y): CB 36.559 36.559 37.324 -0.765 RESID 671 (Y): H 7.490 7.490 7.321 0.169 RESID 672 (P): HA 4.300 4.300 4.491 -0.191 RESID 672 (P): C 173.638 173.638 175.172 -1.534 RESID 672 (P): CA 63.751 63.751 63.294 0.457 RESID 672 (P): CB 31.244 31.244 30.355 0.889 RESID 673 (W): N 109.940 109.940 114.219 -4.279 RESID 673 (W): HA 4.706 4.706 4.855 -0.149 RESID 673 (W): C 175.471 175.471 173.852 1.619 RESID 673 (W): CA 52.850 52.850 56.093 -3.243 RESID 673 (W): CB 32.436 32.436 28.778 3.658 RESID 673 (W): H 6.184 6.184 7.535 -1.351 RESID 674 (F): N 123.228 123.228 123.880 -0.652 RESID 674 (F): HA 5.101 5.101 4.883 0.218 RESID 674 (F): C 174.684 174.684 172.974 1.710 RESID 674 (F): CA 59.566 59.566 56.727 2.839 RESID 674 (F): CB 39.968 39.968 42.206 -2.238 RESID 674 (F): H 7.585 7.585 7.637 -0.052 RESID 675 (A): N 130.573 130.573 127.558 3.015 RESID 675 (A): HA 4.842 4.842 5.180 -0.338 RESID 675 (A): C 177.161 177.161 176.179 0.982 RESID 675 (A): CA 51.168 51.168 50.050 1.118 RESID 675 (A): CB 21.968 21.968 22.357 -0.389 RESID 675 (A): H 9.004 9.004 8.036 0.968 RESID 676 (G): C 174.000 174.000 174.057 -0.057 RESID 676 (G): CA 46.490 46.490 43.959 2.531 RESID 677 (N): N 124.182 124.182 118.848 5.334 RESID 677 (N): HA 5.006 5.006 4.821 0.185 RESID 677 (N): C 174.916 174.916 174.880 0.036 RESID 677 (N): CA 52.605 52.605 53.467 -0.862 RESID 677 (N): CB 37.065 37.065 37.124 -0.059 RESID 677 (N): H 8.657 8.657 8.477 0.180 RESID 678 (M): N 122.806 122.806 121.922 0.884 RESID 678 (M): HA 4.173 4.173 4.444 -0.271 RESID 678 (M): C 175.317 175.317 176.155 -0.838 RESID 678 (M): CA 56.274 56.274 55.403 0.871 RESID 678 (M): CB 35.581 35.581 34.782 0.799 RESID 678 (M): H 7.158 7.158 7.946 -0.788 RESID 679 (E): N 124.655 124.655 120.416 4.239 RESID 679 (E): HA 4.201 4.201 4.342 -0.141 RESID 679 (E): C 178.105 178.105 177.117 0.988 RESID 679 (E): CA 56.016 56.016 56.026 -0.010 RESID 679 (E): CB 30.890 30.890 30.412 0.478 RESID 679 (E): H 8.687 8.687 8.452 0.235 RESID 680 (R): N 125.764 125.764 121.038 4.726 RESID 680 (R): HA 3.280 3.280 3.936 -0.656 RESID 680 (R): C 177.559 177.559 178.283 -0.724 RESID 680 (R): CA 61.054 61.054 60.276 0.778 RESID 680 (R): CB 29.868 29.868 30.029 -0.161 RESID 680 (R): H 9.191 9.191 8.704 0.487 RESID 681 (Q): N 118.109 118.109 118.131 -0.022 RESID 681 (Q): HA 3.993 3.993 4.102 -0.109 RESID 681 (Q): C 178.252 178.252 178.249 0.003 RESID 681 (Q): CA 59.599 59.599 59.431 0.168 RESID 681 (Q): CB 27.765 27.765 27.945 -0.180 RESID 681 (Q): H 9.085 9.085 8.583 0.502 RESID 682 (Q): N 118.128 118.128 117.874 0.254 RESID 682 (Q): HA 4.051 4.051 4.043 0.008 RESID 682 (Q): C 178.328 178.328 178.649 -0.321 RESID 682 (Q): CA 58.765 58.765 59.427 -0.662 RESID 682 (Q): CB 28.232 28.232 28.485 -0.253 RESID 682 (Q): H 7.287 7.287 8.582 -1.295 RESID 683 (T): N 116.436 116.436 115.584 0.852 RESID 683 (T): HA 3.641 3.641 3.980 -0.339 RESID 683 (T): CA 67.504 67.504 67.482 0.022 RESID 683 (T): CB 67.667 67.667 68.601 -0.934 RESID 683 (T): H 7.813 7.813 7.833 -0.020 RESID 684 (D): N 123.084 123.084 121.012 2.072 RESID 684 (D): HA 4.228 4.228 4.499 -0.271 RESID 684 (D): C 178.426 178.426 177.719 0.707 RESID 684 (D): CA 58.020 58.020 57.733 0.287 RESID 684 (D): CB 39.826 39.826 41.177 -1.351 RESID 684 (D): H 8.384 8.384 7.618 0.766 RESID 685 (N): N 116.068 116.068 117.045 -0.977 RESID 685 (N): HA 4.319 4.319 4.540 -0.221 RESID 685 (N): C 177.207 177.207 177.639 -0.432 RESID 685 (N): CA 55.747 55.747 55.418 0.329 RESID 685 (N): CB 38.197 38.197 38.774 -0.577 RESID 685 (N): H 7.667 7.667 8.195 -0.528 RESID 686 (L): N 120.906 120.906 120.076 0.830 RESID 686 (L): HA 4.169 4.169 4.284 -0.115 RESID 686 (L): C 179.394 179.394 178.297 1.097 RESID 686 (L): CA 57.821 57.821 57.799 0.022 RESID 686 (L): CB 42.692 42.692 42.115 0.577 RESID 686 (L): H 7.993 7.993 7.716 0.277 RESID 687 (L): N 114.941 114.941 116.156 -1.215 RESID 687 (L): HA 4.051 4.051 4.751 -0.700 RESID 687 (L): C 178.742 178.742 177.385 1.357 RESID 687 (L): CA 56.437 56.437 53.668 2.769 RESID 687 (L): CB 42.842 42.842 40.925 1.917 RESID 687 (L): H 8.166 8.166 7.598 0.568 RESID 688 (K): N 118.446 118.446 120.378 -1.932 RESID 688 (K): HA 3.713 3.713 4.127 -0.414 RESID 688 (K): C 177.260 177.260 177.169 0.091 RESID 688 (K): CA 60.478 60.478 59.023 1.455 RESID 688 (K): CB 32.084 32.084 32.161 -0.077 RESID 688 (K): H 7.635 7.635 7.665 -0.030 RESID 689 (S): N 111.039 111.039 112.218 -1.179 RESID 689 (S): HA 4.417 4.417 4.626 -0.209 RESID 689 (S): C 174.495 174.495 174.303 0.192 RESID 689 (S): CA 58.387 58.387 57.225 1.162 RESID 689 (S): CB 63.281 63.281 63.121 0.160 RESID 689 (S): H 7.709 7.709 8.099 -0.390 RESID 690 (H): N 120.253 120.253 121.707 -1.454 RESID 690 (H): HA 4.576 4.576 4.718 -0.142 RESID 690 (H): C 173.913 173.913 173.932 -0.019 RESID 690 (H): CA 56.076 56.076 56.698 -0.622 RESID 690 (H): CB 31.853 31.853 32.054 -0.201 RESID 690 (H): H 7.647 7.647 7.414 0.233 RESID 691 (A): N 120.403 120.403 123.135 -2.732 RESID 691 (A): HA 4.278 4.278 4.566 -0.288 RESID 691 (A): C 179.503 179.503 176.891 2.612 RESID 691 (A): CA 51.718 51.718 51.258 0.460 RESID 691 (A): CB 20.269 20.269 20.372 -0.103 RESID 691 (A): H 8.452 8.452 8.840 -0.388 RESID 692 (S): N 117.464 117.464 116.746 0.718 RESID 692 (S): HA 4.047 4.047 4.922 -0.875 RESID 692 (S): C 175.307 175.307 175.356 -0.049 RESID 692 (S): CA 60.434 60.434 59.929 0.505 RESID 692 (S): CB 63.132 63.132 62.948 0.184 RESID 692 (S): H 9.002 9.002 8.542 0.460 RESID 693 (G): N 113.364 113.364 113.463 -0.099 RESID 693 (G): C 174.739 174.739 174.792 -0.053 RESID 693 (G): CA 44.850 44.850 45.026 -0.176 RESID 693 (G): H 9.873 9.873 8.995 0.878 RESID 694 (T): N 120.932 120.932 121.554 -0.622 RESID 694 (T): HA 5.923 5.923 5.128 0.795 RESID 694 (T): C 173.253 173.253 173.830 -0.577 RESID 694 (T): CA 63.429 63.429 64.471 -1.042 RESID 694 (T): CB 68.091 68.091 68.545 -0.454 RESID 694 (T): H 8.240 8.240 7.665 0.575 RESID 695 (Y): N 123.567 123.567 124.502 -0.935 RESID 695 (Y): HA 5.976 5.976 5.584 0.392 RESID 695 (Y): C 171.737 171.737 173.233 -1.496 RESID 695 (Y): CA 55.235 55.235 54.864 0.371 RESID 695 (Y): CB 44.289 44.289 41.482 2.807 RESID 695 (Y): H 8.765 8.765 8.235 0.530 RESID 696 (L): N 115.294 115.294 114.494 0.800 RESID 696 (L): HA 5.103 5.103 5.003 0.100 RESID 696 (L): C 174.368 174.368 174.549 -0.181 RESID 696 (L): CA 53.832 53.832 54.020 -0.188 RESID 696 (L): CB 46.294 46.294 46.198 0.096 RESID 696 (L): H 9.008 9.008 9.104 -0.096 RESID 697 (I): N 122.087 122.087 120.458 1.629 RESID 697 (I): HA 5.293 5.293 4.858 0.435 RESID 697 (I): C 173.625 173.625 174.935 -1.310 RESID 697 (I): CA 59.806 59.806 59.224 0.582 RESID 697 (I): CB 38.766 38.766 39.113 -0.347 RESID 697 (I): H 9.276 9.276 8.190 1.086 RESID 698 (R): N 123.307 123.307 124.411 -1.104 RESID 698 (R): HA 5.144 5.144 4.995 0.149 RESID 698 (R): C 173.789 173.789 174.576 -0.787 RESID 698 (R): CA 52.171 52.171 53.028 -0.857 RESID 698 (R): CB 33.426 33.426 33.855 -0.429 RESID 698 (R): H 9.032 9.032 9.168 -0.136 RESID 699 (E): N 122.502 122.502 121.367 1.135 RESID 699 (E): HA 4.991 4.991 4.748 0.243 RESID 699 (E): C 175.788 175.788 175.043 0.745 RESID 699 (E): CA 54.839 54.839 55.407 -0.568 RESID 699 (E): CB 32.923 32.923 32.251 0.672 RESID 699 (E): H 8.453 8.453 8.139 0.314 RESID 700 (R): N 125.039 125.039 126.403 -1.364 RESID 700 (R): HA 4.654 4.654 4.854 -0.200 RESID 700 (R): H 8.844 8.844 8.470 0.374 RESID 701 (P): HA 4.215 4.215 4.233 -0.018 RESID 701 (P): C 176.485 176.485 175.453 1.032 RESID 701 (P): CA 64.030 64.030 63.700 0.329 RESID 701 (P): CB 31.450 31.450 31.022 0.428 RESID 702 (A): N 120.718 120.718 126.488 -5.770 RESID 702 (A): HA 4.243 4.243 4.519 -0.276 RESID 702 (A): C 176.924 176.924 176.767 0.157 RESID 702 (A): CA 52.068 52.068 51.298 0.770 RESID 702 (A): CB 19.427 19.427 21.073 -1.646 RESID 702 (A): H 8.217 8.217 7.986 0.231 RESID 703 (E): N 118.107 118.107 120.042 -1.935 RESID 703 (E): HA 4.305 4.305 4.306 -0.001 RESID 703 (E): C 176.308 176.308 177.903 -1.595 RESID 703 (E): H 7.638 7.638 8.852 -1.214 RESID 704 (A): N 122.161 122.161 123.262 -1.101 RESID 704 (A): HA 4.135 4.135 4.213 -0.078 RESID 704 (A): C 178.439 178.439 176.967 1.472 RESID 704 (A): H 8.596 8.596 7.984 0.612 RESID 705 (E): HA 4.646 4.646 4.609 0.037 RESID 705 (E): C 175.340 175.340 175.651 -0.311 RESID 705 (E): H 7.642 7.642 8.063 -0.421 RESID 706 (R): N 122.871 122.871 120.687 2.184 RESID 706 (R): HA 4.640 4.640 4.757 -0.117 RESID 706 (R): C 175.645 175.645 175.633 0.012 RESID 706 (R): H 8.163 8.163 8.597 -0.434 RESID 707 (F): N 113.719 113.719 117.674 -3.955 RESID 707 (F): HA 5.784 5.784 4.622 1.162 RESID 707 (F): C 174.536 174.536 174.868 -0.332 RESID 707 (F): H 8.370 8.370 7.967 0.403 RESID 708 (A): N 119.650 119.650 123.154 -3.504 RESID 708 (A): HA 5.120 5.120 5.003 0.117 RESID 708 (A): C 175.964 175.964 175.156 0.808 RESID 708 (A): CA 51.013 51.013 51.462 -0.448 RESID 708 (A): CB 21.880 21.880 22.541 -0.661 RESID 708 (A): H 8.868 8.868 8.770 0.098 RESID 709 (I): N 121.077 121.077 121.698 -0.621 RESID 709 (I): HA 4.647 4.647 4.743 -0.096 RESID 709 (I): C 175.049 175.049 174.538 0.511 RESID 709 (I): CA 60.499 60.499 60.357 0.142 RESID 709 (I): CB 39.996 39.996 41.082 -1.086 RESID 709 (I): H 9.130 9.130 8.805 0.325 RESID 710 (S): N 125.122 125.122 118.894 6.228 RESID 710 (S): HA 5.454 5.454 5.317 0.137 RESID 710 (S): C 172.024 172.024 172.582 -0.558 RESID 710 (S): CA 57.614 57.614 56.318 1.296 RESID 710 (S): CB 64.989 64.989 65.439 -0.450 RESID 710 (S): H 9.204 9.204 8.976 0.228 RESID 711 (I): N 121.512 121.512 124.377 -2.865 RESID 711 (I): HA 5.139 5.139 5.095 0.044 RESID 711 (I): C 173.093 173.093 173.078 0.015 RESID 711 (I): CA 57.633 57.633 59.323 -1.690 RESID 711 (I): CB 42.823 42.823 43.249 -0.426 RESID 711 (I): H 8.825 8.825 8.545 0.280 RESID 712 (K): N 128.814 128.814 125.350 3.464 RESID 712 (K): HA 4.755 4.755 5.088 -0.333 RESID 712 (K): C 174.850 174.850 174.495 0.355 RESID 712 (K): CA 54.245 54.245 54.667 -0.422 RESID 712 (K): CB 33.334 33.334 33.679 -0.345 RESID 712 (K): H 8.863 8.863 8.531 0.332 RESID 713 (F): N 130.119 130.119 125.486 4.633 RESID 713 (F): HA 4.868 4.868 4.752 0.116 RESID 713 (F): C 174.223 174.223 174.267 -0.044 RESID 713 (F): CA 58.149 58.149 57.450 0.699 RESID 713 (F): CB 41.602 41.602 43.567 -1.965 RESID 713 (F): H 9.373 9.373 8.637 0.736 RESID 714 (N): N 125.766 125.766 123.599 2.167 RESID 714 (N): HA 3.898 3.898 4.224 -0.326 RESID 714 (N): C 173.945 173.945 174.598 -0.653 RESID 714 (N): CA 55.006 55.006 53.892 1.114 RESID 714 (N): CB 35.962 35.962 38.007 -2.045 RESID 714 (N): H 8.364 8.364 8.648 -0.284 RESID 715 (D): N 117.708 117.708 114.156 3.552 RESID 715 (D): HA 4.551 4.551 4.177 0.374 RESID 715 (D): C 174.766 174.766 174.833 -0.067 RESID 715 (D): CA 55.045 55.045 56.020 -0.975 RESID 715 (D): CB 40.577 40.577 40.627 -0.050 RESID 715 (D): H 8.536 8.536 8.570 -0.034 RESID 716 (E): N 118.715 118.715 115.733 2.982 RESID 716 (E): HA 4.665 4.665 4.624 0.041 RESID 716 (E): C 173.786 173.786 174.283 -0.497 RESID 716 (E): CA 54.942 54.942 54.930 0.012 RESID 716 (E): CB 34.163 34.163 34.519 -0.356 RESID 716 (E): H 7.873 7.873 7.566 0.307 RESID 717 (V): N 120.798 120.798 124.735 -3.937 RESID 717 (V): HA 4.373 4.373 4.395 -0.022 RESID 717 (V): C 175.325 175.325 175.877 -0.552 RESID 717 (V): CA 61.939 61.939 62.668 -0.729 RESID 717 (V): CB 32.017 32.017 32.077 -0.060 RESID 717 (V): H 8.473 8.473 8.592 -0.119 RESID 718 (K): N 127.136 127.136 127.883 -0.747 RESID 718 (K): HA 4.431 4.431 4.499 -0.068 RESID 718 (K): C 174.439 174.439 174.658 -0.219 RESID 718 (K): CA 52.809 52.809 54.729 -1.920 RESID 718 (K): CB 33.105 33.105 34.490 -1.385 RESID 718 (K): H 8.903 8.903 8.891 0.012 RESID 719 (H): N 119.956 119.956 120.389 -0.433 RESID 719 (H): HA 5.223 5.223 5.044 0.179 RESID 719 (H): C 175.173 175.173 174.676 0.497 RESID 719 (H): CA 55.160 55.160 54.809 0.351 RESID 719 (H): CB 32.882 32.882 29.389 3.493 RESID 719 (H): H 8.422 8.422 8.599 -0.177 RESID 720 (I): N 126.629 126.629 124.017 2.612 RESID 720 (I): HA 4.136 4.136 4.154 -0.018 RESID 720 (I): C 175.372 175.372 175.455 -0.083 RESID 720 (I): CA 59.976 59.976 61.648 -1.672 RESID 720 (I): CB 41.028 41.028 39.039 1.989 RESID 720 (I): H 9.646 9.646 8.350 1.296 RESID 721 (K): N 127.276 127.276 126.266 1.010 RESID 721 (K): HA 4.227 4.227 4.539 -0.312 RESID 721 (K): C 174.877 174.877 175.880 -1.003 RESID 721 (K): CA 57.540 57.540 55.556 1.984 RESID 721 (K): CB 33.049 33.049 32.682 0.367 RESID 721 (K): H 8.741 8.741 8.414 0.327 RESID 722 (V): N 123.343 123.343 125.349 -2.006 RESID 722 (V): HA 4.173 4.173 4.137 0.036 RESID 722 (V): C 174.522 174.522 174.789 -0.267 RESID 722 (V): CA 61.495 61.495 61.779 -0.284 RESID 722 (V): CB 30.392 30.392 32.630 -2.238 RESID 722 (V): H 8.166 8.166 8.112 0.054 RESID 723 (V): N 127.934 127.934 126.236 1.698 RESID 723 (V): HA 4.146 4.146 4.370 -0.224 RESID 723 (V): C 174.212 174.212 174.562 -0.350 RESID 723 (V): CA 61.751 61.751 60.843 0.908 RESID 723 (V): CB 33.279 33.279 32.967 0.312 RESID 723 (V): H 8.469 8.469 7.969 0.500 RESID 724 (E): N 125.632 125.632 126.196 -0.564 RESID 724 (E): HA 5.156 5.156 5.495 -0.339 RESID 724 (E): C 175.573 175.573 175.446 0.127 RESID 724 (E): CA 54.557 54.557 54.992 -0.435 RESID 724 (E): CB 32.441 32.441 32.795 -0.354 RESID 724 (E): H 8.518 8.518 8.887 -0.369 RESID 725 (K): N 125.857 125.857 122.610 3.247 RESID 725 (K): HA 4.452 4.452 4.585 -0.133 RESID 725 (K): C 175.624 175.624 175.085 0.539 RESID 725 (K): CA 56.254 56.254 56.156 0.098 RESID 725 (K): CB 35.041 35.041 35.001 0.040 RESID 725 (K): H 8.671 8.671 9.107 -0.436 RESID 726 (D): N 127.302 127.302 121.222 6.080 RESID 726 (D): HA 4.191 4.191 4.348 -0.158 RESID 726 (D): C 174.291 174.291 175.849 -1.558 RESID 726 (D): CA 56.022 56.022 55.557 0.465 RESID 726 (D): CB 39.391 39.391 38.773 0.618 RESID 726 (D): H 9.485 9.485 9.010 0.475 RESID 727 (N): N 110.250 110.250 112.995 -2.745 RESID 727 (N): HA 4.223 4.223 4.372 -0.149 RESID 727 (N): C 173.825 173.825 173.479 0.346 RESID 727 (N): CA 54.672 54.672 54.669 0.003 RESID 727 (N): CB 37.344 37.344 38.356 -1.012 RESID 727 (N): H 8.344 8.344 8.696 -0.352 RESID 728 (W): N 119.098 119.098 116.045 3.053 RESID 728 (W): HA 5.316 5.316 5.218 0.098 RESID 728 (W): C 174.989 174.989 174.621 0.368 RESID 728 (W): CA 56.712 56.712 56.461 0.252 RESID 728 (W): CB 33.343 33.343 32.494 0.849 RESID 728 (W): H 8.050 8.050 7.808 0.242 RESID 729 (I): N 121.706 121.706 120.944 0.762 RESID 729 (I): HA 5.512 5.512 5.347 0.165 RESID 729 (I): C 175.265 175.265 173.640 1.625 RESID 729 (I): CA 58.794 58.794 59.575 -0.782 RESID 729 (I): CB 41.091 41.091 41.905 -0.814 RESID 729 (I): H 9.298 9.298 9.395 -0.097 RESID 730 (H): N 121.063 121.063 124.044 -2.981 RESID 730 (H): HA 5.151 5.151 5.122 0.029 RESID 730 (H): C 173.774 173.774 174.256 -0.482 RESID 730 (H): CA 56.519 56.519 54.844 1.675 RESID 730 (H): CB 32.509 32.509 31.217 1.292 RESID 730 (H): H 9.024 9.024 9.004 0.020 RESID 731 (I): N 112.363 112.363 115.191 -2.828 RESID 731 (I): HA 4.896 4.896 4.368 0.528 RESID 731 (I): CA 62.302 62.302 62.029 0.273 RESID 731 (I): CB 39.387 39.387 38.823 0.564 RESID 731 (I): H 9.425 9.425 8.803 0.622 RESID 732 (T): N 117.292 117.292 113.145 4.147 RESID 732 (T): HA 4.679 4.679 4.333 0.346 RESID 732 (T): C 173.467 173.467 173.498 -0.031 RESID 732 (T): CA 59.795 59.795 60.297 -0.502 RESID 732 (T): CB 69.896 69.896 70.840 -0.944 RESID 732 (T): H 8.421 8.421 7.627 0.794 RESID 733 (E): N 123.689 123.689 120.645 3.044 RESID 733 (E): HA 2.974 2.974 4.497 -1.523 RESID 733 (E): C 175.819 175.819 176.012 -0.193 RESID 733 (E): CA 58.898 58.898 57.136 1.762 RESID 733 (E): CB 28.991 28.991 29.379 -0.388 RESID 733 (E): H 8.615 8.615 8.581 0.034 RESID 734 (A): N 117.705 117.705 122.832 -5.127 RESID 734 (A): HA 3.912 3.912 4.381 -0.469 RESID 734 (A): C 177.024 177.024 177.217 -0.193 RESID 734 (A): CA 53.262 53.262 53.065 0.197 RESID 734 (A): CB 19.797 19.797 20.023 -0.226 RESID 734 (A): H 7.654 7.654 7.837 -0.183 RESID 735 (K): N 119.239 119.239 119.825 -0.586 RESID 735 (K): HA 4.091 4.091 4.486 -0.395 RESID 735 (K): C 172.048 172.048 174.807 -2.759 RESID 735 (K): CA 54.373 54.373 55.636 -1.263 RESID 735 (K): CB 33.343 33.343 34.031 -0.688 RESID 735 (K): H 7.214 7.214 8.216 -1.002 RESID 736 (K): N 123.194 123.194 123.473 -0.279 RESID 736 (K): HA 4.737 4.737 4.628 0.109 RESID 736 (K): C 174.901 174.901 176.025 -1.124 RESID 736 (K): CA 54.703 54.703 56.143 -1.440 RESID 736 (K): CB 35.093 35.093 33.704 1.389 RESID 736 (K): H 7.850 7.850 8.251 -0.401 RESID 737 (F): N 117.645 117.645 121.460 -3.815 RESID 737 (F): HA 4.926 4.926 4.743 0.183 RESID 737 (F): C 175.500 175.500 175.868 -0.368 RESID 737 (F): CA 56.913 56.913 56.809 0.104 RESID 737 (F): CB 43.468 43.468 42.794 0.674 RESID 737 (F): H 9.079 9.079 8.920 0.159 RESID 738 (D): N 119.264 119.264 120.195 -0.931 RESID 738 (D): HA 4.717 4.717 3.445 1.272 RESID 738 (D): C 176.014 176.014 176.368 -0.354 RESID 738 (D): CA 55.645 55.645 56.007 -0.362 RESID 738 (D): CB 41.720 41.720 40.654 1.066 RESID 738 (D): H 9.332 9.332 8.622 0.710 RESID 739 (S): N 108.541 108.541 111.662 -3.121 RESID 739 (S): HA 4.649 4.649 4.670 -0.021 RESID 739 (S): C 173.719 173.719 174.546 -0.827 RESID 739 (S): CA 57.148 57.148 56.732 0.416 RESID 739 (S): CB 66.475 66.475 66.183 0.292 RESID 739 (S): H 7.379 7.379 7.639 -0.260 RESID 740 (L): N 122.926 122.926 122.965 -0.039 RESID 740 (L): HA 3.756 3.756 4.128 -0.372 RESID 740 (L): C 177.267 177.267 177.865 -0.598 RESID 740 (L): CA 57.834 57.834 57.945 -0.111 RESID 740 (L): CB 40.583 40.583 42.041 -1.458 RESID 740 (L): H 8.939 8.939 8.980 -0.041 RESID 741 (L): N 116.722 116.722 117.994 -1.272 RESID 741 (L): HA 3.775 3.775 3.847 -0.072 RESID 741 (L): C 177.528 177.528 178.263 -0.735 RESID 741 (L): CA 58.139 58.139 58.458 -0.319 RESID 741 (L): CB 41.677 41.677 40.961 0.716 RESID 741 (L): H 7.814 7.814 7.879 -0.065 RESID 742 (E): N 116.747 116.747 119.146 -2.399 RESID 742 (E): HA 3.867 3.867 4.047 -0.180 RESID 742 (E): C 178.282 178.282 178.909 -0.627 RESID 742 (E): CA 59.139 59.139 58.820 0.319 RESID 742 (E): CB 30.433 30.433 29.321 1.112 RESID 742 (E): H 7.541 7.541 7.806 -0.265 RESID 743 (L): N 122.157 122.157 120.920 1.237 RESID 743 (L): HA 1.963 1.963 2.417 -0.454 RESID 743 (L): C 177.315 177.315 178.462 -1.147 RESID 743 (L): CA 58.739 58.739 57.353 1.386 RESID 743 (L): CB 41.715 41.715 41.698 0.017 RESID 743 (L): H 7.076 7.076 7.395 -0.319 RESID 744 (V): N 119.754 119.754 117.643 2.111 RESID 744 (V): HA 2.790 2.790 3.435 -0.645 RESID 744 (V): C 177.621 177.621 178.488 -0.867 RESID 744 (V): CA 66.844 66.844 66.075 0.769 RESID 744 (V): CB 30.965 30.965 30.574 0.391 RESID 744 (V): H 8.116 8.116 7.915 0.201 RESID 745 (E): N 116.169 116.169 118.960 -2.791 RESID 745 (E): HA 3.715 3.715 3.813 -0.098 RESID 745 (E): C 179.560 179.560 178.827 0.733 RESID 745 (E): CA 59.322 59.322 58.982 0.340 RESID 745 (E): CB 29.086 29.086 29.467 -0.381 RESID 745 (E): H 8.168 8.168 7.723 0.445 RESID 746 (Y): N 120.022 120.022 120.136 -0.114 RESID 746 (Y): HA 4.093 4.093 4.143 -0.050 RESID 746 (Y): C 180.010 180.010 177.619 2.391 RESID 746 (Y): CA 62.594 62.594 61.589 1.005 RESID 746 (Y): CB 38.828 38.828 39.474 -0.646 RESID 746 (Y): H 7.774 7.774 7.689 0.085 RESID 747 (Y): N 118.480 118.480 116.947 1.533 RESID 747 (Y): HA 5.055 5.055 4.617 0.438 RESID 747 (Y): C 175.796 175.796 176.519 -0.723 RESID 747 (Y): CA 61.137 61.137 56.058 5.079 RESID 747 (Y): CB 36.930 36.930 37.556 -0.626 RESID 747 (Y): H 7.782 7.782 7.919 -0.137 RESID 748 (Q): N 118.696 118.696 118.418 0.278 RESID 748 (Q): HA 4.389 4.389 3.329 1.060 RESID 748 (Q): C 177.777 177.777 177.378 0.399 RESID 748 (Q): CA 57.717 57.717 58.214 -0.497 RESID 748 (Q): CB 28.520 28.520 27.506 1.014 RESID 748 (Q): H 7.838 7.838 7.699 0.139 RESID 749 (C): N 111.118 111.118 116.721 -5.603 RESID 749 (C): HA 4.602 4.602 4.200 0.402 RESID 749 (C): C 172.887 172.887 175.222 -2.335 RESID 749 (C): CA 57.434 57.434 59.478 -2.045 RESID 749 (C): CB 29.266 29.266 27.725 1.541 RESID 749 (C): H 7.145 7.145 7.347 -0.202 RESID 750 (H): N 120.227 120.227 117.003 3.224 RESID 750 (H): HA 4.332 4.332 4.656 -0.324 RESID 750 (H): C 171.842 171.842 173.842 -2.000 RESID 750 (H): CA 55.077 55.077 54.466 0.611 RESID 750 (H): CB 29.376 29.376 31.858 -2.482 RESID 750 (H): H 7.470 7.470 7.207 0.263 RESID 751 (S): N 113.120 113.120 112.947 0.173 RESID 751 (S): HA 3.782 3.782 4.593 -0.811 RESID 751 (S): C 176.653 176.653 175.333 1.320 RESID 751 (S): CA 57.812 57.812 57.618 0.194 RESID 751 (S): CB 62.783 62.783 65.191 -2.408 RESID 751 (S): H 8.404 8.404 8.348 0.056 RESID 752 (L): N 127.293 127.293 122.399 4.894 RESID 752 (L): HA 4.069 4.069 4.597 -0.528 RESID 752 (L): C 177.524 177.524 177.453 0.071 RESID 752 (L): CA 57.396 57.396 54.717 2.679 RESID 752 (L): CB 42.487 42.487 41.505 0.981 RESID 752 (L): H 8.553 8.553 8.402 0.151 RESID 753 (K): N 122.249 122.249 118.349 3.900 RESID 753 (K): HA 4.328 4.328 4.434 -0.106 RESID 753 (K): C 176.426 176.426 177.809 -1.383 RESID 753 (K): CA 57.554 57.554 58.142 -0.589 RESID 753 (K): CB 32.174 32.174 31.477 0.697 RESID 753 (K): H 8.303 8.303 8.291 0.012 RESID 754 (E): N 115.401 115.401 119.575 -4.174 RESID 754 (E): HA 4.085 4.085 4.134 -0.049 RESID 754 (E): C 176.838 176.838 177.863 -1.025 RESID 754 (E): CA 58.097 58.097 58.763 -0.666 RESID 754 (E): CB 29.500 29.500 29.458 0.042 RESID 754 (E): H 7.188 7.188 8.237 -1.049 RESID 755 (S): N 113.852 113.852 112.928 0.924 RESID 755 (S): HA 4.402 4.402 4.525 -0.123 RESID 755 (S): C 172.067 172.067 174.325 -2.258 RESID 755 (S): CA 59.448 59.448 59.352 0.096 RESID 755 (S): CB 65.680 65.680 64.647 1.033 RESID 755 (S): H 7.838 7.838 7.651 0.187 RESID 756 (F): N 121.742 121.742 121.614 0.128 RESID 756 (F): HA 4.570 4.570 4.805 -0.235 RESID 756 (F): C 174.941 174.941 175.429 -0.488 RESID 756 (F): CA 56.748 56.748 56.066 0.682 RESID 756 (F): CB 40.281 40.281 39.866 0.415 RESID 756 (F): H 8.223 8.223 8.678 -0.455 RESID 757 (K): N 122.713 122.713 126.539 -3.826 RESID 757 (K): HA 4.071 4.071 4.007 0.064 RESID 757 (K): C 176.793 176.793 177.157 -0.364 RESID 757 (K): CA 59.157 59.157 59.444 -0.287 RESID 757 (K): CB 32.333 32.333 32.509 -0.176 RESID 757 (K): H 8.388 8.388 8.786 -0.398 RESID 758 (Q): N 114.972 114.972 114.967 0.005 RESID 758 (Q): HA 4.161 4.161 4.332 -0.171 RESID 758 (Q): C 175.591 175.591 176.057 -0.466 RESID 758 (Q): CA 56.469 56.469 56.426 0.043 RESID 758 (Q): CB 27.987 27.987 28.555 -0.568 RESID 758 (Q): H 8.662 8.662 8.141 0.521 RESID 759 (L): N 124.472 124.472 123.078 1.394 RESID 759 (L): HA 3.679 3.679 4.517 -0.838 RESID 759 (L): C 173.228 173.228 174.654 -1.426 RESID 759 (L): CA 52.325 52.325 54.779 -2.454 RESID 759 (L): CB 41.512 41.512 42.486 -0.973 RESID 759 (L): H 7.884 7.884 7.566 0.318 RESID 760 (D): N 119.321 119.321 125.400 -6.079 RESID 760 (D): HA 4.485 4.485 4.852 -0.367 RESID 760 (D): C 173.467 173.467 174.799 -1.332 RESID 760 (D): CA 52.125 52.125 53.652 -1.527 RESID 760 (D): CB 39.028 39.028 41.452 -2.424 RESID 760 (D): H 6.594 6.594 8.439 -1.845 RESID 761 (T): N 117.213 117.213 113.871 3.342 RESID 761 (T): HA 4.643 4.643 4.372 0.271 RESID 761 (T): C 172.158 172.158 172.676 -0.518 RESID 761 (T): CA 60.197 60.197 58.999 1.198 RESID 761 (T): CB 69.046 69.046 69.173 -0.127 RESID 761 (T): H 7.637 7.637 7.402 0.235 RESID 762 (T): N 114.193 114.193 114.289 -0.096 RESID 762 (T): HA 4.569 4.569 4.239 0.330 RESID 762 (T): C 175.698 175.698 173.623 2.075 RESID 762 (T): CA 60.808 60.808 59.334 1.474 RESID 762 (T): CB 70.636 70.636 71.765 -1.129 RESID 762 (T): H 7.284 7.284 7.810 -0.526 RESID 763 (L): N 117.473 117.473 122.240 -4.767 RESID 763 (L): HA 3.463 3.463 3.563 -0.100 RESID 763 (L): C 174.348 174.348 176.176 -1.828 RESID 763 (L): CA 53.982 53.982 55.586 -1.604 RESID 763 (L): CB 35.683 35.683 40.035 -4.352 RESID 763 (L): H 8.093 8.093 7.760 0.333 RESID 764 (K): N 127.491 127.491 125.013 2.478 RESID 764 (K): HA 3.958 3.958 4.182 -0.224 RESID 764 (K): C 176.734 176.734 176.513 0.221 RESID 764 (K): CA 59.696 59.696 57.343 2.353 RESID 764 (K): CB 35.167 35.167 34.075 1.092 RESID 764 (K): H 7.118 7.118 7.901 -0.783 RESID 765 (Y): N 115.804 115.804 117.716 -1.912 RESID 765 (Y): HA 5.464 5.464 4.884 0.580 RESID 765 (Y): C 172.048 172.048 172.668 -0.620 RESID 765 (Y): CA 52.519 52.519 55.401 -2.881 RESID 765 (Y): CB 40.376 40.376 37.918 2.458 RESID 765 (Y): H 7.848 7.848 7.491 0.357 RESID 766 (P): HA 3.626 3.626 4.175 -0.549 RESID 766 (P): C 180.469 180.469 176.602 3.867 RESID 767 (Y): N 122.791 122.791 118.074 4.717 RESID 767 (Y): HA 3.784 3.784 4.294 -0.510 RESID 767 (Y): C 174.575 174.575 176.634 -2.059 RESID 767 (Y): CA 60.986 60.986 59.897 1.089 RESID 767 (Y): CB 37.626 37.626 38.556 -0.930 RESID 767 (Y): H 8.306 8.306 8.497 -0.191 RESID 768 (K): N 118.817 118.817 117.700 1.117 RESID 768 (K): HA 3.903 3.903 3.882 0.021 RESID 768 (K): C 176.259 176.259 177.058 -0.799 RESID 768 (K): CA 56.595 56.595 57.545 -0.950 RESID 768 (K): CB 32.605 32.605 30.920 1.685 RESID 768 (K): H 6.785 6.785 7.236 -0.451 RESID 769 (S): N 114.539 114.539 116.968 -2.429 RESID 769 (S): HA 4.317 4.317 4.232 0.085 RESID 769 (S): C 174.092 174.092 175.077 -0.985 RESID 769 (S): CA 58.647 58.647 59.908 -1.261 RESID 769 (S): CB 63.883 63.883 63.220 0.663 RESID 769 (S): H 7.765 7.765 8.020 -0.255 RESID 770 (R): N 122.458 122.458 121.732 0.726 RESID 770 (R): HA 4.322 4.322 4.298 0.024 RESID 770 (R): C 175.130 175.130 175.338 -0.208 RESID 770 (R): CA 55.664 55.664 55.839 -0.175 RESID 770 (R): CB 30.880 30.880 29.331 1.549 RESID 770 (R): H 8.082 8.082 8.025 0.057 N HA C CA CB H RESID 662 (P): ----- -0.121 1.182 0.542 1.588 ----- RESID 663 (S): -2.323 -0.333 1.317 0.213 0.358 0.047 RESID 664 (R): -4.383 -0.365 1.496 0.937 -0.880 0.088 RESID 665 (E): 2.307 -0.357 0.272 0.348 -0.517 -0.193 RESID 666 (I): 0.188 -0.303 -1.173 -0.793 1.032 -0.459 RESID 667 (D): -3.952 -0.239 1.160 -1.250 -0.875 -0.337 RESID 668 (Y): 5.308 -0.026 -0.001 0.092 -1.748 -0.270 RESID 669 (T): 0.250 0.342 0.064 1.587 -0.400 0.266 RESID 670 (A): -2.305 -0.001 -0.292 -0.805 0.673 -0.057 RESID 671 (Y): -0.330 0.109 1.670 -0.651 -0.765 0.169 RESID 672 (P): ----- -0.191 -1.534 0.457 0.889 ----- RESID 673 (W): -4.279 -0.149 1.619 -3.243 3.658 -1.351 RESID 674 (F): -0.652 0.218 1.710 2.839 -2.238 -0.052 RESID 675 (A): 3.015 -0.338 0.982 1.118 -0.389 0.968 RESID 676 (G): ----- ----- -0.057 2.531 ----- ----- RESID 677 (N): 5.334 0.185 0.036 -0.862 -0.059 0.180 RESID 678 (M): 0.884 -0.271 -0.838 0.871 0.799 -0.788 RESID 679 (E): 4.239 -0.141 0.988 -0.010 0.478 0.235 RESID 680 (R): 4.726 -0.656 -0.724 0.778 -0.161 0.487 RESID 681 (Q): -0.022 -0.109 0.003 0.168 -0.180 0.502 RESID 682 (Q): 0.254 0.008 -0.321 -0.662 -0.253 -1.295 RESID 683 (T): 0.852 -0.339 ----- 0.022 -0.934 -0.020 RESID 684 (D): 2.072 -0.271 0.707 0.287 -1.351 0.766 RESID 685 (N): -0.977 -0.221 -0.432 0.329 -0.577 -0.528 RESID 686 (L): 0.830 -0.115 1.097 0.022 0.577 0.277 RESID 687 (L): -1.215 -0.700 1.357 2.769 1.917 0.568 RESID 688 (K): -1.932 -0.414 0.091 1.455 -0.077 -0.030 RESID 689 (S): -1.179 -0.209 0.192 1.162 0.160 -0.390 RESID 690 (H): -1.454 -0.142 -0.019 -0.622 -0.201 0.233 RESID 691 (A): -2.732 -0.288 2.612 0.460 -0.103 -0.388 RESID 692 (S): 0.718 -0.875 -0.049 0.505 0.184 0.460 RESID 693 (G): -0.099 ----- -0.053 -0.176 ----- 0.878 RESID 694 (T): -0.622 0.795 -0.577 -1.042 -0.454 0.575 RESID 695 (Y): -0.935 0.392 -1.496 0.371 2.807 0.530 RESID 696 (L): 0.800 0.100 -0.181 -0.188 0.096 -0.096 RESID 697 (I): 1.629 0.435 -1.310 0.582 -0.347 1.086 RESID 698 (R): -1.104 0.149 -0.787 -0.857 -0.429 -0.136 RESID 699 (E): 1.135 0.243 0.745 -0.568 0.672 0.314 RESID 700 (R): -1.364 -0.200 ----- ----- ----- 0.374 RESID 701 (P): ----- -0.018 1.032 0.329 0.428 ----- RESID 702 (A): -5.770 -0.276 0.157 0.770 -1.646 0.231 RESID 703 (E): -1.935 -0.001 -1.595 ----- ----- -1.214 RESID 704 (A): -1.101 -0.078 1.472 ----- ----- 0.612 RESID 705 (E): ----- 0.037 -0.311 ----- ----- -0.421 RESID 706 (R): 2.184 -0.117 0.012 ----- ----- -0.434 RESID 707 (F): -3.955 1.162 -0.332 ----- ----- 0.403 RESID 708 (A): -3.504 0.117 0.808 -0.448 -0.661 0.098 RESID 709 (I): -0.621 -0.096 0.511 0.142 -1.086 0.325 RESID 710 (S): 6.228 0.137 -0.558 1.296 -0.450 0.228 RESID 711 (I): -2.865 0.044 0.015 -1.690 -0.426 0.280 RESID 712 (K): 3.464 -0.333 0.355 -0.422 -0.345 0.332 RESID 713 (F): 4.633 0.116 -0.044 0.699 -1.965 0.736 RESID 714 (N): 2.167 -0.326 -0.653 1.114 -2.045 -0.284 RESID 715 (D): 3.552 0.374 -0.067 -0.975 -0.050 -0.034 RESID 716 (E): 2.982 0.041 -0.497 0.012 -0.356 0.307 RESID 717 (V): -3.937 -0.022 -0.552 -0.729 -0.060 -0.119 RESID 718 (K): -0.747 -0.068 -0.219 -1.920 -1.385 0.012 RESID 719 (H): -0.433 0.179 0.497 0.351 3.493 -0.177 RESID 720 (I): 2.612 -0.018 -0.083 -1.672 1.989 1.296 RESID 721 (K): 1.010 -0.312 -1.003 1.984 0.367 0.327 RESID 722 (V): -2.006 0.036 -0.267 -0.284 -2.238 0.054 RESID 723 (V): 1.698 -0.224 -0.350 0.908 0.312 0.500 RESID 724 (E): -0.564 -0.339 0.127 -0.435 -0.354 -0.369 RESID 725 (K): 3.247 -0.133 0.539 0.098 0.040 -0.436 RESID 726 (D): 6.080 -0.158 -1.558 0.465 0.618 0.475 RESID 727 (N): -2.745 -0.149 0.346 0.003 -1.012 -0.352 RESID 728 (W): 3.053 0.098 0.368 0.252 0.849 0.242 RESID 729 (I): 0.762 0.165 1.625 -0.782 -0.814 -0.097 RESID 730 (H): -2.981 0.029 -0.482 1.675 1.292 0.020 RESID 731 (I): -2.828 0.528 ----- 0.273 0.564 0.622 RESID 732 (T): 4.147 0.346 -0.031 -0.502 -0.944 0.794 RESID 733 (E): 3.044 -1.523 -0.193 1.762 -0.388 0.034 RESID 734 (A): -5.127 -0.469 -0.193 0.197 -0.226 -0.183 RESID 735 (K): -0.586 -0.395 -2.759 -1.263 -0.688 -1.002 RESID 736 (K): -0.279 0.109 -1.124 -1.440 1.389 -0.401 RESID 737 (F): -3.815 0.183 -0.368 0.104 0.674 0.159 RESID 738 (D): -0.931 1.272 -0.354 -0.362 1.066 0.710 RESID 739 (S): -3.121 -0.021 -0.827 0.416 0.292 -0.260 RESID 740 (L): -0.039 -0.372 -0.598 -0.111 -1.458 -0.041 RESID 741 (L): -1.272 -0.072 -0.735 -0.319 0.716 -0.065 RESID 742 (E): -2.399 -0.180 -0.627 0.319 1.112 -0.265 RESID 743 (L): 1.237 -0.454 -1.147 1.386 0.017 -0.319 RESID 744 (V): 2.111 -0.645 -0.867 0.769 0.391 0.201 RESID 745 (E): -2.791 -0.098 0.733 0.340 -0.381 0.445 RESID 746 (Y): -0.114 -0.050 2.391 1.005 -0.646 0.085 RESID 747 (Y): 1.533 0.438 -0.723 5.079 -0.626 -0.137 RESID 748 (Q): 0.278 1.060 0.399 -0.497 1.014 0.139 RESID 749 (C): -5.603 0.402 -2.335 -2.045 1.541 -0.202 RESID 750 (H): 3.224 -0.324 -2.000 0.611 -2.482 0.263 RESID 751 (S): 0.173 -0.811 1.320 0.194 -2.408 0.056 RESID 752 (L): 4.894 -0.528 0.071 2.679 0.981 0.151 RESID 753 (K): 3.900 -0.106 -1.383 -0.589 0.697 0.012 RESID 754 (E): -4.174 -0.049 -1.025 -0.666 0.042 -1.049 RESID 755 (S): 0.924 -0.123 -2.258 0.096 1.033 0.187 RESID 756 (F): 0.128 -0.235 -0.488 0.682 0.415 -0.455 RESID 757 (K): -3.826 0.064 -0.364 -0.287 -0.176 -0.398 RESID 758 (Q): 0.005 -0.171 -0.466 0.043 -0.568 0.521 RESID 759 (L): 1.394 -0.838 -1.426 -2.454 -0.973 0.318 RESID 760 (D): -6.079 -0.367 -1.332 -1.527 -2.424 -1.845 RESID 761 (T): 3.342 0.271 -0.518 1.198 -0.127 0.235 RESID 762 (T): -0.096 0.330 2.075 1.474 -1.129 -0.526 RESID 763 (L): -4.767 -0.100 -1.828 -1.604 -4.352 0.333 RESID 764 (K): 2.478 -0.224 0.221 2.353 1.092 -0.783 RESID 765 (Y): -1.912 0.580 -0.620 -2.881 2.458 0.357 RESID 766 (P): ----- -0.549 3.867 ----- ----- ----- RESID 767 (Y): 4.717 -0.510 -2.059 1.089 -0.930 -0.191 RESID 768 (K): 1.117 0.021 -0.799 -0.950 1.685 -0.451 RESID 769 (S): -2.429 0.085 -0.985 -1.261 0.663 -0.255 RESID 770 (R): 0.726 0.024 -0.208 -0.175 1.549 0.057 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 104 Average Difference: -0.014 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 112 Average Difference: 0.071 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 106 Average Difference: 0.102 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 103 Average Difference: -0.114 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 101 Average Difference: 0.036 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 105 Average Difference: -0.017 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.841 0.705 RESID 660 (R): HA 4.576 4.576 4.580 -0.004 RESID 660 (R): CA 53.850 53.850 55.226 -1.376 RESID 660 (R): CB 30.347 30.347 30.718 -0.371 RESID 660 (R): H 8.258 8.258 7.863 0.395 RESID 662 (P): HA 4.356 4.356 4.551 -0.195 RESID 662 (P): C 177.047 177.047 176.473 0.574 RESID 662 (P): CA 63.221 63.221 62.767 0.454 RESID 662 (P): CB 31.975 31.975 32.369 -0.394 RESID 663 (S): N 116.108 116.108 120.199 -4.091 RESID 663 (S): HA 4.335 4.335 4.669 -0.334 RESID 663 (S): C 174.708 174.708 174.111 0.597 RESID 663 (S): CA 58.639 58.639 58.072 0.567 RESID 663 (S): CB 63.849 63.849 63.063 0.786 RESID 663 (S): H 8.385 8.385 8.503 -0.118 RESID 664 (R): N 122.132 122.132 124.936 -2.804 RESID 664 (R): HA 4.319 4.319 4.338 -0.019 RESID 664 (R): C 175.951 175.951 175.101 0.850 RESID 664 (R): CA 55.931 55.931 56.449 -0.518 RESID 664 (R): CB 30.832 30.832 30.918 -0.085 RESID 664 (R): H 8.347 8.347 8.535 -0.188 RESID 665 (E): N 122.268 122.268 117.933 4.335 RESID 665 (E): HA 4.262 4.262 4.433 -0.171 RESID 665 (E): C 175.809 175.809 175.054 0.755 RESID 665 (E): CA 56.170 56.170 56.172 -0.002 RESID 665 (E): CB 29.908 29.908 30.425 -0.517 RESID 665 (E): H 8.336 8.336 8.431 -0.095 RESID 666 (I): N 123.984 123.984 122.922 1.062 RESID 666 (I): HA 3.780 3.780 4.108 -0.328 RESID 666 (I): C 174.325 174.325 175.920 -1.595 RESID 666 (I): CA 60.809 60.809 60.074 0.735 RESID 666 (I): CB 39.233 39.233 39.291 -0.058 RESID 666 (I): H 7.920 7.920 8.322 -0.402 RESID 667 (D): N 124.228 124.228 127.764 -3.536 RESID 667 (D): HA 4.568 4.568 4.422 0.146 RESID 667 (D): C 177.001 177.001 176.501 0.500 RESID 667 (D): CA 51.991 51.991 54.234 -2.244 RESID 667 (D): CB 40.310 40.310 39.978 0.332 RESID 667 (D): H 8.072 8.072 8.638 -0.566 RESID 668 (Y): N 125.329 125.329 122.169 3.160 RESID 668 (Y): HA 4.128 4.128 4.024 0.104 RESID 668 (Y): C 175.901 175.901 177.301 -1.400 RESID 668 (Y): CA 60.557 60.557 59.603 0.954 RESID 668 (Y): CB 36.166 36.166 36.995 -0.829 RESID 668 (Y): H 8.493 8.493 7.334 1.159 RESID 669 (T): N 108.533 108.533 110.237 -1.704 RESID 669 (T): HA 4.082 4.082 2.936 1.146 RESID 669 (T): C 175.170 175.170 175.040 0.130 RESID 669 (T): CA 64.701 64.701 63.911 0.790 RESID 669 (T): CB 68.924 68.924 68.052 0.872 RESID 669 (T): H 7.948 7.948 7.550 0.398 RESID 670 (A): N 121.252 121.252 122.499 -1.247 RESID 670 (A): HA 4.023 4.023 4.084 -0.061 RESID 670 (A): C 177.747 177.747 177.745 0.002 RESID 670 (A): CA 52.499 52.499 52.959 -0.460 RESID 670 (A): CB 19.227 19.227 18.793 0.434 RESID 670 (A): H 7.366 7.366 7.342 0.024 RESID 671 (Y): N 117.895 117.895 118.156 -0.261 RESID 671 (Y): HA 4.252 4.252 4.196 0.056 RESID 671 (Y): C 176.545 176.545 175.586 0.959 RESID 671 (Y): CA 56.472 56.472 56.760 -0.288 RESID 671 (Y): CB 36.559 36.559 37.197 -0.638 RESID 671 (Y): H 7.490 7.490 7.387 0.103 RESID 672 (P): HA 4.300 4.300 4.312 -0.012 RESID 672 (P): C 173.638 173.638 175.996 -2.358 RESID 672 (P): CA 63.751 63.751 64.256 -0.505 RESID 672 (P): CB 31.244 31.244 32.285 -1.040 RESID 673 (W): N 109.940 109.940 114.742 -4.802 RESID 673 (W): HA 4.706 4.706 4.917 -0.211 RESID 673 (W): C 175.471 175.471 174.402 1.069 RESID 673 (W): CA 52.850 52.850 54.484 -1.635 RESID 673 (W): CB 32.436 32.436 27.923 4.513 RESID 673 (W): H 6.184 6.184 7.130 -0.946 RESID 674 (F): N 123.228 123.228 122.532 0.696 RESID 674 (F): HA 5.101 5.101 4.745 0.356 RESID 674 (F): C 174.684 174.684 173.006 1.678 RESID 674 (F): CA 59.566 59.566 56.816 2.750 RESID 674 (F): CB 39.968 39.968 42.285 -2.317 RESID 674 (F): H 7.585 7.585 7.485 0.100 RESID 675 (A): N 130.573 130.573 126.458 4.115 RESID 675 (A): HA 4.842 4.842 5.269 -0.427 RESID 675 (A): C 177.161 177.161 176.425 0.736 RESID 675 (A): CA 51.168 51.168 50.079 1.089 RESID 675 (A): CB 21.968 21.968 22.428 -0.460 RESID 675 (A): H 9.004 9.004 8.353 0.651 RESID 676 (G): C 174.000 174.000 174.270 -0.270 RESID 676 (G): CA 46.490 46.490 44.236 2.254 RESID 677 (N): N 124.182 124.182 119.562 4.620 RESID 677 (N): HA 5.006 5.006 4.850 0.156 RESID 677 (N): C 174.916 174.916 174.638 0.278 RESID 677 (N): CA 52.605 52.605 53.373 -0.768 RESID 677 (N): CB 37.065 37.065 37.744 -0.679 RESID 677 (N): H 8.657 8.657 8.648 0.009 RESID 678 (M): N 122.806 122.806 122.041 0.765 RESID 678 (M): HA 4.173 4.173 4.559 -0.386 RESID 678 (M): C 175.317 175.317 176.543 -1.226 RESID 678 (M): CA 56.274 56.274 54.362 1.912 RESID 678 (M): CB 35.581 35.581 33.918 1.663 RESID 678 (M): H 7.158 7.158 7.825 -0.667 RESID 679 (E): N 124.655 124.655 121.994 2.661 RESID 679 (E): HA 4.201 4.201 4.420 -0.219 RESID 679 (E): C 178.105 178.105 177.799 0.306 RESID 679 (E): CA 56.016 56.016 56.593 -0.577 RESID 679 (E): CB 30.890 30.890 30.837 0.052 RESID 679 (E): H 8.687 8.687 8.630 0.057 RESID 680 (R): N 125.764 125.764 121.357 4.407 RESID 680 (R): HA 3.280 3.280 3.937 -0.657 RESID 680 (R): C 177.559 177.559 178.682 -1.123 RESID 680 (R): CA 61.054 61.054 60.169 0.885 RESID 680 (R): CB 29.868 29.868 30.135 -0.267 RESID 680 (R): H 9.191 9.191 8.604 0.587 RESID 681 (Q): N 118.109 118.109 119.370 -1.261 RESID 681 (Q): HA 3.993 3.993 4.127 -0.134 RESID 681 (Q): C 178.252 178.252 178.276 -0.024 RESID 681 (Q): CA 59.599 59.599 59.021 0.578 RESID 681 (Q): CB 27.765 27.765 27.965 -0.200 RESID 681 (Q): H 9.085 9.085 8.506 0.579 RESID 682 (Q): N 118.128 118.128 117.641 0.487 RESID 682 (Q): HA 4.051 4.051 4.069 -0.018 RESID 682 (Q): C 178.328 178.328 178.642 -0.314 RESID 682 (Q): CA 58.765 58.765 59.645 -0.880 RESID 682 (Q): CB 28.232 28.232 28.307 -0.075 RESID 682 (Q): H 7.287 7.287 8.614 -1.327 RESID 683 (T): N 116.436 116.436 115.828 0.608 RESID 683 (T): HA 3.641 3.641 3.882 -0.241 RESID 683 (T): CA 67.504 67.504 66.749 0.755 RESID 683 (T): CB 67.667 67.667 68.075 -0.408 RESID 683 (T): H 7.813 7.813 7.842 -0.029 RESID 684 (D): N 123.084 123.084 120.863 2.221 RESID 684 (D): HA 4.228 4.228 4.479 -0.251 RESID 684 (D): C 178.426 178.426 177.449 0.977 RESID 684 (D): CA 58.020 58.020 57.059 0.961 RESID 684 (D): CB 39.826 39.826 41.178 -1.352 RESID 684 (D): H 8.384 8.384 7.806 0.578 RESID 685 (N): N 116.068 116.068 116.999 -0.931 RESID 685 (N): HA 4.319 4.319 4.545 -0.226 RESID 685 (N): C 177.207 177.207 177.740 -0.533 RESID 685 (N): CA 55.747 55.747 54.980 0.767 RESID 685 (N): CB 38.197 38.197 38.578 -0.381 RESID 685 (N): H 7.667 7.667 8.167 -0.500 RESID 686 (L): N 120.906 120.906 119.328 1.578 RESID 686 (L): HA 4.169 4.169 4.252 -0.083 RESID 686 (L): C 179.394 179.394 178.010 1.384 RESID 686 (L): CA 57.821 57.821 58.192 -0.371 RESID 686 (L): CB 42.692 42.692 42.892 -0.201 RESID 686 (L): H 7.993 7.993 7.886 0.107 RESID 687 (L): N 114.941 114.941 114.673 0.268 RESID 687 (L): HA 4.051 4.051 4.745 -0.694 RESID 687 (L): C 178.742 178.742 178.487 0.255 RESID 687 (L): CA 56.437 56.437 54.322 2.115 RESID 687 (L): CB 42.842 42.842 40.815 2.027 RESID 687 (L): H 8.166 8.166 7.583 0.583 RESID 688 (K): N 118.446 118.446 119.690 -1.244 RESID 688 (K): HA 3.713 3.713 4.127 -0.414 RESID 688 (K): C 177.260 177.260 176.729 0.531 RESID 688 (K): CA 60.478 60.478 58.546 1.932 RESID 688 (K): CB 32.084 32.084 32.110 -0.026 RESID 688 (K): H 7.635 7.635 7.557 0.078 RESID 689 (S): N 111.039 111.039 113.026 -1.987 RESID 689 (S): HA 4.417 4.417 4.607 -0.190 RESID 689 (S): C 174.495 174.495 173.785 0.710 RESID 689 (S): CA 58.387 58.387 57.352 1.034 RESID 689 (S): CB 63.281 63.281 63.120 0.161 RESID 689 (S): H 7.709 7.709 8.142 -0.433 RESID 690 (H): N 120.253 120.253 121.909 -1.656 RESID 690 (H): HA 4.576 4.576 4.666 -0.090 RESID 690 (H): C 173.913 173.913 173.586 0.327 RESID 690 (H): CA 56.076 56.076 57.143 -1.067 RESID 690 (H): CB 31.853 31.853 32.976 -1.123 RESID 690 (H): H 7.647 7.647 7.466 0.181 RESID 691 (A): N 120.403 120.403 122.821 -2.418 RESID 691 (A): HA 4.278 4.278 4.366 -0.088 RESID 691 (A): C 179.503 179.503 177.467 2.036 RESID 691 (A): CA 51.718 51.718 51.850 -0.132 RESID 691 (A): CB 20.269 20.269 19.966 0.303 RESID 691 (A): H 8.452 8.452 8.746 -0.294 RESID 692 (S): N 117.464 117.464 117.131 0.333 RESID 692 (S): HA 4.047 4.047 4.323 -0.276 RESID 692 (S): C 175.307 175.307 175.740 -0.433 RESID 692 (S): CA 60.434 60.434 60.905 -0.471 RESID 692 (S): CB 63.132 63.132 62.897 0.235 RESID 692 (S): H 9.002 9.002 8.637 0.365 RESID 693 (G): N 113.364 113.364 113.965 -0.601 RESID 693 (G): C 174.739 174.739 174.279 0.460 RESID 693 (G): CA 44.850 44.850 45.070 -0.220 RESID 693 (G): H 9.873 9.873 9.482 0.391 RESID 694 (T): N 120.932 120.932 121.059 -0.127 RESID 694 (T): HA 5.923 5.923 5.210 0.713 RESID 694 (T): C 173.253 173.253 173.721 -0.468 RESID 694 (T): CA 63.429 63.429 64.141 -0.712 RESID 694 (T): CB 68.091 68.091 69.048 -0.957 RESID 694 (T): H 8.240 8.240 7.717 0.523 RESID 695 (Y): N 123.567 123.567 124.833 -1.266 RESID 695 (Y): HA 5.976 5.976 5.371 0.605 RESID 695 (Y): C 171.737 171.737 173.069 -1.332 RESID 695 (Y): CA 55.235 55.235 55.011 0.224 RESID 695 (Y): CB 44.289 44.289 41.251 3.038 RESID 695 (Y): H 8.765 8.765 8.916 -0.151 RESID 696 (L): N 115.294 115.294 116.436 -1.142 RESID 696 (L): HA 5.103 5.103 5.121 -0.018 RESID 696 (L): C 174.368 174.368 174.547 -0.179 RESID 696 (L): CA 53.832 53.832 53.910 -0.078 RESID 696 (L): CB 46.294 46.294 46.285 0.009 RESID 696 (L): H 9.008 9.008 8.422 0.586 RESID 697 (I): N 122.087 122.087 119.254 2.833 RESID 697 (I): HA 5.293 5.293 4.809 0.484 RESID 697 (I): C 173.625 173.625 174.840 -1.215 RESID 697 (I): CA 59.806 59.806 58.797 1.010 RESID 697 (I): CB 38.766 38.766 39.475 -0.709 RESID 697 (I): H 9.276 9.276 7.945 1.331 RESID 698 (R): N 123.307 123.307 123.316 -0.009 RESID 698 (R): HA 5.144 5.144 5.151 -0.007 RESID 698 (R): C 173.789 173.789 175.094 -1.305 RESID 698 (R): CA 52.171 52.171 53.541 -1.370 RESID 698 (R): CB 33.426 33.426 33.552 -0.126 RESID 698 (R): H 9.032 9.032 8.927 0.105 RESID 699 (E): N 122.502 122.502 122.476 0.026 RESID 699 (E): HA 4.991 4.991 4.983 0.008 RESID 699 (E): C 175.788 175.788 176.200 -0.412 RESID 699 (E): CA 54.839 54.839 55.323 -0.484 RESID 699 (E): CB 32.923 32.923 32.392 0.531 RESID 699 (E): H 8.453 8.453 8.194 0.259 RESID 700 (R): N 125.039 125.039 118.910 6.129 RESID 700 (R): HA 4.654 4.654 4.658 -0.004 RESID 700 (R): H 8.844 8.844 7.854 0.990 RESID 701 (P): HA 4.215 4.215 4.394 -0.179 RESID 701 (P): C 176.485 176.485 175.527 0.958 RESID 701 (P): CA 64.030 64.030 63.488 0.542 RESID 701 (P): CB 31.450 31.450 30.906 0.544 RESID 702 (A): N 120.718 120.718 128.075 -7.357 RESID 702 (A): HA 4.243 4.243 4.552 -0.309 RESID 702 (A): C 176.924 176.924 177.290 -0.366 RESID 702 (A): CA 52.068 52.068 51.440 0.628 RESID 702 (A): CB 19.427 19.427 21.165 -1.738 RESID 702 (A): H 8.217 8.217 7.960 0.257 RESID 703 (E): N 118.107 118.107 120.392 -2.285 RESID 703 (E): HA 4.305 4.305 4.202 0.103 RESID 703 (E): C 176.308 176.308 177.713 -1.405 RESID 703 (E): H 7.638 7.638 8.925 -1.287 RESID 704 (A): N 122.161 122.161 120.935 1.226 RESID 704 (A): HA 4.135 4.135 4.387 -0.252 RESID 704 (A): C 178.439 178.439 177.655 0.784 RESID 704 (A): H 8.596 8.596 7.931 0.665 RESID 705 (E): HA 4.646 4.646 4.637 0.009 RESID 705 (E): C 175.340 175.340 176.148 -0.808 RESID 705 (E): H 7.642 7.642 8.340 -0.698 RESID 706 (R): N 122.871 122.871 120.578 2.293 RESID 706 (R): HA 4.640 4.640 4.485 0.155 RESID 706 (R): C 175.645 175.645 174.632 1.013 RESID 706 (R): H 8.163 8.163 7.607 0.556 RESID 707 (F): N 113.719 113.719 120.492 -6.773 RESID 707 (F): HA 5.784 5.784 5.070 0.714 RESID 707 (F): C 174.536 174.536 173.173 1.363 RESID 707 (F): H 8.370 8.370 7.364 1.006 RESID 708 (A): N 119.650 119.650 124.911 -5.261 RESID 708 (A): HA 5.120 5.120 5.125 -0.005 RESID 708 (A): C 175.964 175.964 175.509 0.455 RESID 708 (A): CA 51.013 51.013 49.700 1.313 RESID 708 (A): CB 21.880 21.880 22.931 -1.051 RESID 708 (A): H 8.868 8.868 9.438 -0.570 RESID 709 (I): N 121.077 121.077 120.115 0.962 RESID 709 (I): HA 4.647 4.647 4.636 0.011 RESID 709 (I): C 175.049 175.049 175.313 -0.264 RESID 709 (I): CA 60.499 60.499 60.325 0.174 RESID 709 (I): CB 39.996 39.996 39.058 0.938 RESID 709 (I): H 9.130 9.130 8.273 0.857 RESID 710 (S): N 125.122 125.122 123.226 1.896 RESID 710 (S): HA 5.454 5.454 4.820 0.634 RESID 710 (S): C 172.024 172.024 173.261 -1.237 RESID 710 (S): CA 57.614 57.614 58.385 -0.771 RESID 710 (S): CB 64.989 64.989 63.681 1.308 RESID 710 (S): H 9.204 9.204 8.383 0.821 RESID 711 (I): N 121.512 121.512 124.942 -3.430 RESID 711 (I): HA 5.139 5.139 4.770 0.369 RESID 711 (I): C 173.093 173.093 173.818 -0.725 RESID 711 (I): CA 57.633 57.633 59.065 -1.432 RESID 711 (I): CB 42.823 42.823 42.755 0.068 RESID 711 (I): H 8.825 8.825 7.859 0.966 RESID 712 (K): N 128.814 128.814 126.789 2.025 RESID 712 (K): HA 4.755 4.755 5.069 -0.314 RESID 712 (K): C 174.850 174.850 174.798 0.052 RESID 712 (K): CA 54.245 54.245 54.364 -0.119 RESID 712 (K): CB 33.334 33.334 33.758 -0.424 RESID 712 (K): H 8.863 8.863 8.951 -0.088 RESID 713 (F): N 130.119 130.119 124.441 5.678 RESID 713 (F): HA 4.868 4.868 4.714 0.154 RESID 713 (F): C 174.223 174.223 174.505 -0.282 RESID 713 (F): CA 58.149 58.149 57.143 1.006 RESID 713 (F): CB 41.602 41.602 43.285 -1.683 RESID 713 (F): H 9.373 9.373 8.206 1.167 RESID 714 (N): N 125.766 125.766 123.431 2.335 RESID 714 (N): HA 3.898 3.898 4.148 -0.250 RESID 714 (N): C 173.945 173.945 174.471 -0.526 RESID 714 (N): CA 55.006 55.006 54.059 0.947 RESID 714 (N): CB 35.962 35.962 37.629 -1.667 RESID 714 (N): H 8.364 8.364 8.692 -0.328 RESID 715 (D): N 117.708 117.708 113.439 4.269 RESID 715 (D): HA 4.551 4.551 4.284 0.267 RESID 715 (D): C 174.766 174.766 175.518 -0.752 RESID 715 (D): CA 55.045 55.045 56.003 -0.958 RESID 715 (D): CB 40.577 40.577 39.899 0.678 RESID 715 (D): H 8.536 8.536 8.377 0.159 RESID 716 (E): N 118.715 118.715 116.458 2.257 RESID 716 (E): HA 4.665 4.665 4.653 0.012 RESID 716 (E): C 173.786 173.786 174.369 -0.583 RESID 716 (E): CA 54.942 54.942 54.716 0.226 RESID 716 (E): CB 34.163 34.163 34.384 -0.221 RESID 716 (E): H 7.873 7.873 7.841 0.032 RESID 717 (V): N 120.798 120.798 120.279 0.519 RESID 717 (V): HA 4.373 4.373 4.500 -0.128 RESID 717 (V): C 175.325 175.325 174.678 0.647 RESID 717 (V): CA 61.939 61.939 61.215 0.724 RESID 717 (V): CB 32.017 32.017 33.010 -0.993 RESID 717 (V): H 8.473 8.473 8.416 0.057 RESID 718 (K): N 127.136 127.136 125.889 1.247 RESID 718 (K): HA 4.431 4.431 4.441 -0.010 RESID 718 (K): C 174.439 174.439 174.686 -0.247 RESID 718 (K): CA 52.809 52.809 54.291 -1.482 RESID 718 (K): CB 33.105 33.105 35.076 -1.971 RESID 718 (K): H 8.903 8.903 8.390 0.513 RESID 719 (H): N 119.956 119.956 119.560 0.396 RESID 719 (H): HA 5.223 5.223 4.733 0.490 RESID 719 (H): C 175.173 175.173 173.766 1.407 RESID 719 (H): CA 55.160 55.160 55.016 0.144 RESID 719 (H): CB 32.882 32.882 29.823 3.059 RESID 719 (H): H 8.422 8.422 8.355 0.067 RESID 720 (I): N 126.629 126.629 124.577 2.052 RESID 720 (I): HA 4.136 4.136 4.240 -0.104 RESID 720 (I): C 175.372 175.372 175.866 -0.494 RESID 720 (I): CA 59.976 59.976 59.442 0.534 RESID 720 (I): CB 41.028 41.028 39.059 1.969 RESID 720 (I): H 9.646 9.646 8.019 1.627 RESID 721 (K): N 127.276 127.276 123.743 3.533 RESID 721 (K): HA 4.227 4.227 4.602 -0.375 RESID 721 (K): C 174.877 174.877 174.856 0.021 RESID 721 (K): CA 57.540 57.540 55.194 2.346 RESID 721 (K): CB 33.049 33.049 34.266 -1.217 RESID 721 (K): H 8.741 8.741 8.316 0.425 RESID 722 (V): N 123.343 123.343 124.736 -1.393 RESID 722 (V): HA 4.173 4.173 4.485 -0.312 RESID 722 (V): C 174.522 174.522 174.817 -0.295 RESID 722 (V): CA 61.495 61.495 61.272 0.223 RESID 722 (V): CB 30.392 30.392 32.894 -2.502 RESID 722 (V): H 8.166 8.166 8.975 -0.809 RESID 723 (V): N 127.934 127.934 126.934 1.000 RESID 723 (V): HA 4.146 4.146 4.495 -0.349 RESID 723 (V): C 174.212 174.212 174.774 -0.562 RESID 723 (V): CA 61.751 61.751 60.053 1.698 RESID 723 (V): CB 33.279 33.279 33.865 -0.587 RESID 723 (V): H 8.469 8.469 8.052 0.417 RESID 724 (E): N 125.632 125.632 126.096 -0.464 RESID 724 (E): HA 5.156 5.156 5.287 -0.131 RESID 724 (E): C 175.573 175.573 175.015 0.558 RESID 724 (E): CA 54.557 54.557 54.532 0.025 RESID 724 (E): CB 32.441 32.441 32.524 -0.083 RESID 724 (E): H 8.518 8.518 8.168 0.350 RESID 725 (K): N 125.857 125.857 124.582 1.275 RESID 725 (K): HA 4.452 4.452 4.614 -0.162 RESID 725 (K): C 175.624 175.624 175.546 0.078 RESID 725 (K): CA 56.254 56.254 55.892 0.362 RESID 725 (K): CB 35.041 35.041 35.961 -0.920 RESID 725 (K): H 8.671 8.671 8.925 -0.254 RESID 726 (D): N 127.302 127.302 122.661 4.641 RESID 726 (D): HA 4.191 4.191 4.319 -0.128 RESID 726 (D): C 174.291 174.291 175.950 -1.659 RESID 726 (D): CA 56.022 56.022 55.830 0.192 RESID 726 (D): CB 39.391 39.391 39.239 0.152 RESID 726 (D): H 9.485 9.485 9.139 0.346 RESID 727 (N): N 110.250 110.250 113.940 -3.690 RESID 727 (N): HA 4.223 4.223 4.458 -0.235 RESID 727 (N): C 173.825 173.825 173.808 0.017 RESID 727 (N): CA 54.672 54.672 54.965 -0.293 RESID 727 (N): CB 37.344 37.344 38.464 -1.120 RESID 727 (N): H 8.344 8.344 8.668 -0.324 RESID 728 (W): N 119.098 119.098 115.911 3.187 RESID 728 (W): HA 5.316 5.316 5.101 0.215 RESID 728 (W): C 174.989 174.989 174.893 0.096 RESID 728 (W): CA 56.712 56.712 56.519 0.193 RESID 728 (W): CB 33.343 33.343 32.451 0.892 RESID 728 (W): H 8.050 8.050 7.901 0.149 RESID 729 (I): N 121.706 121.706 120.652 1.054 RESID 729 (I): HA 5.512 5.512 5.211 0.301 RESID 729 (I): C 175.265 175.265 173.770 1.495 RESID 729 (I): CA 58.794 58.794 59.187 -0.393 RESID 729 (I): CB 41.091 41.091 41.637 -0.546 RESID 729 (I): H 9.298 9.298 9.256 0.042 RESID 730 (H): N 121.063 121.063 123.282 -2.219 RESID 730 (H): HA 5.151 5.151 5.140 0.011 RESID 730 (H): C 173.774 173.774 174.718 -0.944 RESID 730 (H): CA 56.519 56.519 55.535 0.984 RESID 730 (H): CB 32.509 32.509 31.739 0.770 RESID 730 (H): H 9.024 9.024 8.592 0.432 RESID 731 (I): N 112.363 112.363 116.593 -4.230 RESID 731 (I): HA 4.896 4.896 4.388 0.508 RESID 731 (I): CA 62.302 62.302 62.701 -0.399 RESID 731 (I): CB 39.387 39.387 38.584 0.803 RESID 731 (I): H 9.425 9.425 8.728 0.697 RESID 732 (T): N 117.292 117.292 112.064 5.228 RESID 732 (T): HA 4.679 4.679 4.567 0.112 RESID 732 (T): C 173.467 173.467 173.687 -0.220 RESID 732 (T): CA 59.795 59.795 60.410 -0.615 RESID 732 (T): CB 69.896 69.896 71.567 -1.670 RESID 732 (T): H 8.421 8.421 7.640 0.781 RESID 733 (E): N 123.689 123.689 120.762 2.927 RESID 733 (E): HA 2.974 2.974 4.398 -1.424 RESID 733 (E): C 175.819 175.819 176.606 -0.787 RESID 733 (E): CA 58.898 58.898 56.155 2.743 RESID 733 (E): CB 28.991 28.991 29.339 -0.348 RESID 733 (E): H 8.615 8.615 8.760 -0.145 RESID 734 (A): N 117.705 117.705 120.798 -3.093 RESID 734 (A): HA 3.912 3.912 4.392 -0.480 RESID 734 (A): C 177.024 177.024 177.407 -0.383 RESID 734 (A): CA 53.262 53.262 52.657 0.605 RESID 734 (A): CB 19.797 19.797 19.641 0.156 RESID 734 (A): H 7.654 7.654 8.033 -0.379 RESID 735 (K): N 119.239 119.239 118.016 1.223 RESID 735 (K): HA 4.091 4.091 4.391 -0.300 RESID 735 (K): C 172.048 172.048 174.311 -2.263 RESID 735 (K): CA 54.373 54.373 55.917 -1.544 RESID 735 (K): CB 33.343 33.343 35.806 -2.463 RESID 735 (K): H 7.214 7.214 8.107 -0.893 RESID 736 (K): N 123.194 123.194 123.014 0.180 RESID 736 (K): HA 4.737 4.737 4.764 -0.027 RESID 736 (K): C 174.901 174.901 176.099 -1.198 RESID 736 (K): CA 54.703 54.703 55.551 -0.848 RESID 736 (K): CB 35.093 35.093 33.656 1.437 RESID 736 (K): H 7.850 7.850 8.057 -0.207 RESID 737 (F): N 117.645 117.645 120.826 -3.181 RESID 737 (F): HA 4.926 4.926 4.666 0.260 RESID 737 (F): C 175.500 175.500 175.436 0.064 RESID 737 (F): CA 56.913 56.913 57.414 -0.501 RESID 737 (F): CB 43.468 43.468 43.174 0.294 RESID 737 (F): H 9.079 9.079 8.801 0.278 RESID 738 (D): N 119.264 119.264 121.631 -2.367 RESID 738 (D): HA 4.717 4.717 3.542 1.175 RESID 738 (D): C 176.014 176.014 176.429 -0.415 RESID 738 (D): CA 55.645 55.645 56.831 -1.186 RESID 738 (D): CB 41.720 41.720 41.335 0.385 RESID 738 (D): H 9.332 9.332 8.597 0.735 RESID 739 (S): N 108.541 108.541 112.626 -4.085 RESID 739 (S): HA 4.649 4.649 4.734 -0.085 RESID 739 (S): C 173.719 173.719 174.193 -0.474 RESID 739 (S): CA 57.148 57.148 57.009 0.139 RESID 739 (S): CB 66.475 66.475 65.974 0.501 RESID 739 (S): H 7.379 7.379 7.827 -0.448 RESID 740 (L): N 122.926 122.926 124.446 -1.520 RESID 740 (L): HA 3.756 3.756 3.919 -0.163 RESID 740 (L): C 177.267 177.267 177.303 -0.036 RESID 740 (L): CA 57.834 57.834 57.602 0.232 RESID 740 (L): CB 40.583 40.583 41.672 -1.089 RESID 740 (L): H 8.939 8.939 8.614 0.325 RESID 741 (L): N 116.722 116.722 117.543 -0.821 RESID 741 (L): HA 3.775 3.775 3.966 -0.191 RESID 741 (L): C 177.528 177.528 178.022 -0.494 RESID 741 (L): CA 58.139 58.139 58.200 -0.061 RESID 741 (L): CB 41.677 41.677 41.288 0.389 RESID 741 (L): H 7.814 7.814 7.444 0.370 RESID 742 (E): N 116.747 116.747 119.995 -3.248 RESID 742 (E): HA 3.867 3.867 4.014 -0.147 RESID 742 (E): C 178.282 178.282 178.860 -0.578 RESID 742 (E): CA 59.139 59.139 59.875 -0.736 RESID 742 (E): CB 30.433 30.433 29.232 1.201 RESID 742 (E): H 7.541 7.541 7.596 -0.055 RESID 743 (L): N 122.157 122.157 120.363 1.794 RESID 743 (L): HA 1.963 1.963 2.522 -0.559 RESID 743 (L): C 177.315 177.315 178.259 -0.944 RESID 743 (L): CA 58.739 58.739 57.503 1.236 RESID 743 (L): CB 41.715 41.715 41.432 0.283 RESID 743 (L): H 7.076 7.076 7.228 -0.152 RESID 744 (V): N 119.754 119.754 118.549 1.205 RESID 744 (V): HA 2.790 2.790 3.256 -0.466 RESID 744 (V): C 177.621 177.621 178.387 -0.766 RESID 744 (V): CA 66.844 66.844 65.705 1.139 RESID 744 (V): CB 30.965 30.965 30.268 0.697 RESID 744 (V): H 8.116 8.116 7.325 0.791 RESID 745 (E): N 116.169 116.169 119.443 -3.274 RESID 745 (E): HA 3.715 3.715 4.116 -0.401 RESID 745 (E): C 179.560 179.560 179.342 0.218 RESID 745 (E): CA 59.322 59.322 59.408 -0.086 RESID 745 (E): CB 29.086 29.086 29.614 -0.528 RESID 745 (E): H 8.168 8.168 8.032 0.136 RESID 746 (Y): N 120.022 120.022 120.132 -0.110 RESID 746 (Y): HA 4.093 4.093 4.231 -0.138 RESID 746 (Y): C 180.010 180.010 178.459 1.551 RESID 746 (Y): CA 62.594 62.594 61.833 0.761 RESID 746 (Y): CB 38.828 38.828 39.045 -0.218 RESID 746 (Y): H 7.774 7.774 8.231 -0.457 RESID 747 (Y): N 118.480 118.480 117.151 1.329 RESID 747 (Y): HA 5.055 5.055 4.496 0.559 RESID 747 (Y): C 175.796 175.796 178.458 -2.662 RESID 747 (Y): CA 61.137 61.137 60.725 0.412 RESID 747 (Y): CB 36.930 36.930 38.077 -1.147 RESID 747 (Y): H 7.782 7.782 8.517 -0.735 RESID 748 (Q): N 118.696 118.696 119.239 -0.543 RESID 748 (Q): HA 4.389 4.389 3.825 0.564 RESID 748 (Q): C 177.777 177.777 176.453 1.324 RESID 748 (Q): CA 57.717 57.717 59.143 -1.426 RESID 748 (Q): CB 28.520 28.520 28.697 -0.177 RESID 748 (Q): H 7.838 7.838 8.053 -0.215 RESID 749 (C): N 111.118 111.118 115.418 -4.300 RESID 749 (C): HA 4.602 4.602 4.460 0.142 RESID 749 (C): C 172.887 172.887 173.397 -0.510 RESID 749 (C): CA 57.434 57.434 57.850 -0.416 RESID 749 (C): CB 29.266 29.266 28.067 1.200 RESID 749 (C): H 7.145 7.145 7.758 -0.613 RESID 750 (H): N 120.227 120.227 119.330 0.897 RESID 750 (H): HA 4.332 4.332 4.616 -0.284 RESID 750 (H): C 171.842 171.842 173.719 -1.877 RESID 750 (H): CA 55.077 55.077 54.440 0.637 RESID 750 (H): CB 29.376 29.376 32.041 -2.665 RESID 750 (H): H 7.470 7.470 7.798 -0.328 RESID 751 (S): N 113.120 113.120 118.623 -5.503 RESID 751 (S): HA 3.782 3.782 4.387 -0.605 RESID 751 (S): C 176.653 176.653 175.451 1.202 RESID 751 (S): CA 57.812 57.812 59.278 -1.466 RESID 751 (S): CB 62.783 62.783 64.132 -1.349 RESID 751 (S): H 8.404 8.404 8.754 -0.350 RESID 752 (L): N 127.293 127.293 124.196 3.097 RESID 752 (L): HA 4.069 4.069 4.544 -0.475 RESID 752 (L): C 177.524 177.524 177.644 -0.120 RESID 752 (L): CA 57.396 57.396 54.939 2.457 RESID 752 (L): CB 42.487 42.487 41.212 1.275 RESID 752 (L): H 8.553 8.553 8.421 0.132 RESID 753 (K): N 122.249 122.249 119.903 2.346 RESID 753 (K): HA 4.328 4.328 4.547 -0.219 RESID 753 (K): C 176.426 176.426 178.185 -1.759 RESID 753 (K): CA 57.554 57.554 58.691 -1.137 RESID 753 (K): CB 32.174 32.174 31.733 0.442 RESID 753 (K): H 8.303 8.303 8.312 -0.009 RESID 754 (E): N 115.401 115.401 119.533 -4.132 RESID 754 (E): HA 4.085 4.085 4.085 -0.000 RESID 754 (E): C 176.838 176.838 177.631 -0.793 RESID 754 (E): CA 58.097 58.097 58.600 -0.503 RESID 754 (E): CB 29.500 29.500 29.268 0.232 RESID 754 (E): H 7.188 7.188 8.291 -1.103 RESID 755 (S): N 113.852 113.852 113.159 0.693 RESID 755 (S): HA 4.402 4.402 4.330 0.072 RESID 755 (S): C 172.067 172.067 174.190 -2.123 RESID 755 (S): CA 59.448 59.448 60.300 -0.852 RESID 755 (S): CB 65.680 65.680 64.486 1.194 RESID 755 (S): H 7.838 7.838 8.217 -0.379 RESID 756 (F): N 121.742 121.742 121.149 0.593 RESID 756 (F): HA 4.570 4.570 4.761 -0.191 RESID 756 (F): C 174.941 174.941 175.309 -0.368 RESID 756 (F): CA 56.748 56.748 56.965 -0.217 RESID 756 (F): CB 40.281 40.281 40.681 -0.400 RESID 756 (F): H 8.223 8.223 8.603 -0.380 RESID 757 (K): N 122.713 122.713 125.507 -2.794 RESID 757 (K): HA 4.071 4.071 4.227 -0.156 RESID 757 (K): C 176.793 176.793 177.152 -0.359 RESID 757 (K): CA 59.157 59.157 58.898 0.259 RESID 757 (K): CB 32.333 32.333 32.253 0.080 RESID 757 (K): H 8.388 8.388 8.716 -0.328 RESID 758 (Q): N 114.972 114.972 117.362 -2.390 RESID 758 (Q): HA 4.161 4.161 4.431 -0.270 RESID 758 (Q): C 175.591 175.591 175.122 0.469 RESID 758 (Q): CA 56.469 56.469 55.393 1.076 RESID 758 (Q): CB 27.987 27.987 28.336 -0.349 RESID 758 (Q): H 8.662 8.662 8.247 0.415 RESID 759 (L): N 124.472 124.472 120.688 3.784 RESID 759 (L): HA 3.679 3.679 4.708 -1.029 RESID 759 (L): C 173.228 173.228 174.291 -1.063 RESID 759 (L): CA 52.325 52.325 55.270 -2.945 RESID 759 (L): CB 41.512 41.512 44.511 -2.999 RESID 759 (L): H 7.884 7.884 7.905 -0.021 RESID 760 (D): N 119.321 119.321 125.218 -5.897 RESID 760 (D): HA 4.485 4.485 4.850 -0.365 RESID 760 (D): C 173.467 173.467 174.992 -1.525 RESID 760 (D): CA 52.125 52.125 53.088 -0.963 RESID 760 (D): CB 39.028 39.028 40.605 -1.577 RESID 760 (D): H 6.594 6.594 8.624 -2.030 RESID 761 (T): N 117.213 117.213 115.273 1.940 RESID 761 (T): HA 4.643 4.643 4.216 0.427 RESID 761 (T): C 172.158 172.158 172.254 -0.096 RESID 761 (T): CA 60.197 60.197 59.977 0.220 RESID 761 (T): CB 69.046 69.046 69.605 -0.559 RESID 761 (T): H 7.637 7.637 7.318 0.319 RESID 762 (T): N 114.193 114.193 113.107 1.086 RESID 762 (T): HA 4.569 4.569 4.368 0.201 RESID 762 (T): C 175.698 175.698 173.224 2.474 RESID 762 (T): CA 60.808 60.808 59.852 0.956 RESID 762 (T): CB 70.636 70.636 71.310 -0.674 RESID 762 (T): H 7.284 7.284 7.850 -0.566 RESID 763 (L): N 117.473 117.473 121.986 -4.513 RESID 763 (L): HA 3.463 3.463 3.897 -0.434 RESID 763 (L): C 174.348 174.348 176.800 -2.452 RESID 763 (L): CA 53.982 53.982 52.925 1.057 RESID 763 (L): CB 35.683 35.683 38.061 -2.378 RESID 763 (L): H 8.093 8.093 8.398 -0.305 RESID 764 (K): N 127.491 127.491 121.985 5.506 RESID 764 (K): HA 3.958 3.958 3.773 0.185 RESID 764 (K): C 176.734 176.734 176.502 0.232 RESID 764 (K): CA 59.696 59.696 58.782 0.914 RESID 764 (K): CB 35.167 35.167 33.209 1.958 RESID 764 (K): H 7.118 7.118 7.735 -0.617 RESID 765 (Y): N 115.804 115.804 115.219 0.585 RESID 765 (Y): HA 5.464 5.464 5.002 0.462 RESID 765 (Y): C 172.048 172.048 172.770 -0.722 RESID 765 (Y): CA 52.519 52.519 55.380 -2.861 RESID 765 (Y): CB 40.376 40.376 39.064 1.312 RESID 765 (Y): H 7.848 7.848 7.724 0.124 RESID 766 (P): HA 3.626 3.626 4.121 -0.495 RESID 766 (P): C 180.469 180.469 176.418 4.051 RESID 767 (Y): N 122.791 122.791 114.625 8.166 RESID 767 (Y): HA 3.784 3.784 4.673 -0.889 RESID 767 (Y): C 174.575 174.575 175.130 -0.555 RESID 767 (Y): CA 60.986 60.986 56.175 4.811 RESID 767 (Y): CB 37.626 37.626 37.624 0.002 RESID 767 (Y): H 8.306 8.306 8.491 -0.185 RESID 768 (K): N 118.817 118.817 121.796 -2.979 RESID 768 (K): HA 3.903 3.903 4.064 -0.161 RESID 768 (K): C 176.259 176.259 177.393 -1.134 RESID 768 (K): CA 56.595 56.595 57.057 -0.462 RESID 768 (K): CB 32.605 32.605 32.208 0.397 RESID 768 (K): H 6.785 6.785 8.087 -1.302 RESID 769 (S): N 114.539 114.539 113.901 0.638 RESID 769 (S): HA 4.317 4.317 4.504 -0.187 RESID 769 (S): C 174.092 174.092 174.671 -0.579 RESID 769 (S): CA 58.647 58.647 58.613 0.034 RESID 769 (S): CB 63.883 63.883 63.920 -0.037 RESID 769 (S): H 7.765 7.765 8.113 -0.348 RESID 770 (R): N 122.458 122.458 123.791 -1.333 RESID 770 (R): HA 4.322 4.322 4.181 0.141 RESID 770 (R): C 175.130 175.130 175.635 -0.505 RESID 770 (R): CA 55.664 55.664 56.572 -0.908 RESID 770 (R): CB 30.880 30.880 30.198 0.681 RESID 770 (R): H 8.082 8.082 8.123 -0.041 N HA C CA CB H RESID 662 (P): ----- -0.195 0.574 0.454 -0.394 ----- RESID 663 (S): -4.091 -0.334 0.597 0.567 0.786 -0.118 RESID 664 (R): -2.804 -0.019 0.850 -0.518 -0.085 -0.188 RESID 665 (E): 4.335 -0.171 0.755 -0.002 -0.517 -0.095 RESID 666 (I): 1.062 -0.328 -1.595 0.735 -0.058 -0.402 RESID 667 (D): -3.536 0.146 0.500 -2.244 0.332 -0.566 RESID 668 (Y): 3.160 0.104 -1.400 0.954 -0.829 1.159 RESID 669 (T): -1.704 1.146 0.130 0.790 0.872 0.398 RESID 670 (A): -1.247 -0.061 0.002 -0.460 0.434 0.024 RESID 671 (Y): -0.261 0.056 0.959 -0.288 -0.638 0.103 RESID 672 (P): ----- -0.012 -2.358 -0.505 -1.040 ----- RESID 673 (W): -4.802 -0.211 1.069 -1.635 4.513 -0.946 RESID 674 (F): 0.696 0.356 1.678 2.750 -2.317 0.100 RESID 675 (A): 4.115 -0.427 0.736 1.089 -0.460 0.651 RESID 676 (G): ----- ----- -0.270 2.254 ----- ----- RESID 677 (N): 4.620 0.156 0.278 -0.768 -0.679 0.009 RESID 678 (M): 0.765 -0.386 -1.226 1.912 1.663 -0.667 RESID 679 (E): 2.661 -0.219 0.306 -0.577 0.052 0.057 RESID 680 (R): 4.407 -0.657 -1.123 0.885 -0.267 0.587 RESID 681 (Q): -1.261 -0.134 -0.024 0.578 -0.200 0.579 RESID 682 (Q): 0.487 -0.018 -0.314 -0.880 -0.075 -1.327 RESID 683 (T): 0.608 -0.241 ----- 0.755 -0.408 -0.029 RESID 684 (D): 2.221 -0.251 0.977 0.961 -1.352 0.578 RESID 685 (N): -0.931 -0.226 -0.533 0.767 -0.381 -0.500 RESID 686 (L): 1.578 -0.083 1.384 -0.371 -0.201 0.107 RESID 687 (L): 0.268 -0.694 0.255 2.115 2.027 0.583 RESID 688 (K): -1.244 -0.414 0.531 1.932 -0.026 0.078 RESID 689 (S): -1.987 -0.190 0.710 1.034 0.161 -0.433 RESID 690 (H): -1.656 -0.090 0.327 -1.067 -1.123 0.181 RESID 691 (A): -2.418 -0.088 2.036 -0.132 0.303 -0.294 RESID 692 (S): 0.333 -0.276 -0.433 -0.471 0.235 0.365 RESID 693 (G): -0.601 ----- 0.460 -0.220 ----- 0.391 RESID 694 (T): -0.127 0.713 -0.468 -0.712 -0.957 0.523 RESID 695 (Y): -1.266 0.605 -1.332 0.224 3.038 -0.151 RESID 696 (L): -1.142 -0.018 -0.179 -0.078 0.009 0.586 RESID 697 (I): 2.833 0.484 -1.215 1.010 -0.709 1.331 RESID 698 (R): -0.009 -0.007 -1.305 -1.370 -0.126 0.105 RESID 699 (E): 0.026 0.008 -0.412 -0.484 0.531 0.259 RESID 700 (R): 6.129 -0.004 ----- ----- ----- 0.990 RESID 701 (P): ----- -0.179 0.958 0.542 0.544 ----- RESID 702 (A): -7.357 -0.309 -0.366 0.628 -1.738 0.257 RESID 703 (E): -2.285 0.103 -1.405 ----- ----- -1.287 RESID 704 (A): 1.226 -0.252 0.784 ----- ----- 0.665 RESID 705 (E): ----- 0.009 -0.808 ----- ----- -0.698 RESID 706 (R): 2.293 0.155 1.013 ----- ----- 0.556 RESID 707 (F): -6.773 0.714 1.363 ----- ----- 1.006 RESID 708 (A): -5.261 -0.005 0.455 1.313 -1.051 -0.570 RESID 709 (I): 0.962 0.011 -0.264 0.174 0.938 0.857 RESID 710 (S): 1.896 0.634 -1.237 -0.771 1.308 0.821 RESID 711 (I): -3.430 0.369 -0.725 -1.432 0.068 0.966 RESID 712 (K): 2.025 -0.314 0.052 -0.119 -0.424 -0.088 RESID 713 (F): 5.678 0.154 -0.282 1.006 -1.683 1.167 RESID 714 (N): 2.335 -0.250 -0.526 0.947 -1.667 -0.328 RESID 715 (D): 4.269 0.267 -0.752 -0.958 0.678 0.159 RESID 716 (E): 2.257 0.012 -0.583 0.226 -0.221 0.032 RESID 717 (V): 0.519 -0.128 0.647 0.724 -0.993 0.057 RESID 718 (K): 1.247 -0.010 -0.247 -1.482 -1.971 0.513 RESID 719 (H): 0.396 0.490 1.407 0.144 3.059 0.067 RESID 720 (I): 2.052 -0.104 -0.494 0.534 1.969 1.627 RESID 721 (K): 3.533 -0.375 0.021 2.346 -1.217 0.425 RESID 722 (V): -1.393 -0.312 -0.295 0.223 -2.502 -0.809 RESID 723 (V): 1.000 -0.349 -0.562 1.698 -0.587 0.417 RESID 724 (E): -0.464 -0.131 0.558 0.025 -0.083 0.350 RESID 725 (K): 1.275 -0.162 0.078 0.362 -0.920 -0.254 RESID 726 (D): 4.641 -0.128 -1.659 0.192 0.152 0.346 RESID 727 (N): -3.690 -0.235 0.017 -0.293 -1.120 -0.324 RESID 728 (W): 3.187 0.215 0.096 0.193 0.892 0.149 RESID 729 (I): 1.054 0.301 1.495 -0.393 -0.546 0.042 RESID 730 (H): -2.219 0.011 -0.944 0.984 0.770 0.432 RESID 731 (I): -4.230 0.508 ----- -0.399 0.803 0.697 RESID 732 (T): 5.228 0.112 -0.220 -0.615 -1.670 0.781 RESID 733 (E): 2.927 -1.424 -0.787 2.743 -0.348 -0.145 RESID 734 (A): -3.093 -0.480 -0.383 0.605 0.156 -0.379 RESID 735 (K): 1.223 -0.300 -2.263 -1.544 -2.463 -0.893 RESID 736 (K): 0.180 -0.027 -1.198 -0.848 1.437 -0.207 RESID 737 (F): -3.181 0.260 0.064 -0.501 0.294 0.278 RESID 738 (D): -2.367 1.175 -0.415 -1.186 0.385 0.735 RESID 739 (S): -4.085 -0.085 -0.474 0.139 0.501 -0.448 RESID 740 (L): -1.520 -0.163 -0.036 0.232 -1.089 0.325 RESID 741 (L): -0.821 -0.191 -0.494 -0.061 0.389 0.370 RESID 742 (E): -3.248 -0.147 -0.578 -0.736 1.201 -0.055 RESID 743 (L): 1.794 -0.559 -0.944 1.236 0.283 -0.152 RESID 744 (V): 1.205 -0.466 -0.766 1.139 0.697 0.791 RESID 745 (E): -3.274 -0.401 0.218 -0.086 -0.528 0.136 RESID 746 (Y): -0.110 -0.138 1.551 0.761 -0.218 -0.457 RESID 747 (Y): 1.329 0.559 -2.662 0.412 -1.147 -0.735 RESID 748 (Q): -0.543 0.564 1.324 -1.426 -0.177 -0.215 RESID 749 (C): -4.300 0.142 -0.510 -0.416 1.200 -0.613 RESID 750 (H): 0.897 -0.284 -1.877 0.637 -2.665 -0.328 RESID 751 (S): -5.503 -0.605 1.202 -1.466 -1.349 -0.350 RESID 752 (L): 3.097 -0.475 -0.120 2.457 1.275 0.132 RESID 753 (K): 2.346 -0.219 -1.759 -1.137 0.442 -0.009 RESID 754 (E): -4.132 -0.000 -0.793 -0.503 0.232 -1.103 RESID 755 (S): 0.693 0.072 -2.123 -0.852 1.194 -0.379 RESID 756 (F): 0.593 -0.191 -0.368 -0.217 -0.400 -0.380 RESID 757 (K): -2.794 -0.156 -0.359 0.259 0.080 -0.328 RESID 758 (Q): -2.390 -0.270 0.469 1.076 -0.349 0.415 RESID 759 (L): 3.784 -1.029 -1.063 -2.945 -2.999 -0.021 RESID 760 (D): -5.897 -0.365 -1.525 -0.963 -1.577 -2.030 RESID 761 (T): 1.940 0.427 -0.096 0.220 -0.559 0.319 RESID 762 (T): 1.086 0.201 2.474 0.956 -0.674 -0.566 RESID 763 (L): -4.513 -0.434 -2.452 1.057 -2.378 -0.305 RESID 764 (K): 5.506 0.185 0.232 0.914 1.958 -0.617 RESID 765 (Y): 0.585 0.462 -0.722 -2.861 1.312 0.124 RESID 766 (P): ----- -0.495 4.051 ----- ----- ----- RESID 767 (Y): 8.166 -0.889 -0.555 4.811 0.002 -0.185 RESID 768 (K): -2.979 -0.161 -1.134 -0.462 0.397 -1.302 RESID 769 (S): 0.638 -0.187 -0.579 0.034 -0.037 -0.348 RESID 770 (R): -1.333 0.141 -0.505 -0.908 0.681 -0.041 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 104 Average Difference: -0.017 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 112 Average Difference: 0.066 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 106 Average Difference: 0.165 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 103 Average Difference: -0.136 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 101 Average Difference: 0.102 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 105 Average Difference: -0.033 +/- 0.604 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 121.779 1.767 RESID 660 (R): HA 4.576 4.576 4.534 0.042 RESID 660 (R): CA 53.850 53.850 55.408 -1.558 RESID 660 (R): CB 30.347 30.347 30.459 -0.112 RESID 660 (R): H 8.258 8.258 8.508 -0.250 RESID 662 (P): HA 4.356 4.356 4.455 -0.099 RESID 662 (P): C 177.047 177.047 176.628 0.419 RESID 662 (P): CA 63.221 63.221 62.904 0.317 RESID 662 (P): CB 31.975 31.975 32.524 -0.549 RESID 663 (S): N 116.108 116.108 117.407 -1.299 RESID 663 (S): HA 4.335 4.335 4.350 -0.015 RESID 663 (S): C 174.708 174.708 174.776 -0.068 RESID 663 (S): CA 58.639 58.639 58.454 0.185 RESID 663 (S): CB 63.849 63.849 62.690 1.159 RESID 663 (S): H 8.385 8.385 8.356 0.029 RESID 664 (R): N 122.132 122.132 125.387 -3.255 RESID 664 (R): HA 4.319 4.319 4.328 -0.009 RESID 664 (R): C 175.951 175.951 175.414 0.537 RESID 664 (R): CA 55.931 55.931 56.035 -0.104 RESID 664 (R): CB 30.832 30.832 30.878 -0.045 RESID 664 (R): H 8.347 8.347 8.068 0.279 RESID 665 (E): N 122.268 122.268 120.572 1.696 RESID 665 (E): HA 4.262 4.262 4.350 -0.088 RESID 665 (E): C 175.809 175.809 175.075 0.734 RESID 665 (E): CA 56.170 56.170 54.899 1.271 RESID 665 (E): CB 29.908 29.908 30.879 -0.971 RESID 665 (E): H 8.336 8.336 8.218 0.118 RESID 666 (I): N 123.984 123.984 120.185 3.799 RESID 666 (I): HA 3.780 3.780 4.016 -0.236 RESID 666 (I): C 174.325 174.325 176.061 -1.736 RESID 666 (I): CA 60.809 60.809 61.339 -0.530 RESID 666 (I): CB 39.233 39.233 38.256 0.977 RESID 666 (I): H 7.920 7.920 8.081 -0.161 RESID 667 (D): N 124.228 124.228 125.920 -1.692 RESID 667 (D): HA 4.568 4.568 4.364 0.204 RESID 667 (D): C 177.001 177.001 176.061 0.940 RESID 667 (D): CA 51.991 51.991 54.446 -2.454 RESID 667 (D): CB 40.310 40.310 38.630 1.680 RESID 667 (D): H 8.072 8.072 8.366 -0.294 RESID 668 (Y): N 125.329 125.329 120.770 4.559 RESID 668 (Y): HA 4.128 4.128 4.072 0.056 RESID 668 (Y): C 175.901 175.901 177.150 -1.249 RESID 668 (Y): CA 60.557 60.557 60.218 0.339 RESID 668 (Y): CB 36.166 36.166 37.054 -0.888 RESID 668 (Y): H 8.493 8.493 8.128 0.365 RESID 669 (T): N 108.533 108.533 113.163 -4.630 RESID 669 (T): HA 4.082 4.082 4.108 -0.026 RESID 669 (T): C 175.170 175.170 175.298 -0.128 RESID 669 (T): CA 64.701 64.701 65.316 -0.615 RESID 669 (T): CB 68.924 68.924 68.448 0.476 RESID 669 (T): H 7.948 7.948 7.968 -0.020 RESID 670 (A): N 121.252 121.252 122.780 -1.528 RESID 670 (A): HA 4.023 4.023 4.032 -0.009 RESID 670 (A): C 177.747 177.747 177.696 0.051 RESID 670 (A): CA 52.499 52.499 53.047 -0.548 RESID 670 (A): CB 19.227 19.227 18.537 0.690 RESID 670 (A): H 7.366 7.366 7.258 0.108 RESID 671 (Y): N 117.895 117.895 117.714 0.181 RESID 671 (Y): HA 4.252 4.252 4.246 0.006 RESID 671 (Y): C 176.545 176.545 175.225 1.320 RESID 671 (Y): CA 56.472 56.472 55.865 0.606 RESID 671 (Y): CB 36.559 36.559 37.175 -0.616 RESID 671 (Y): H 7.490 7.490 7.120 0.370 RESID 672 (P): HA 4.300 4.300 4.391 -0.091 RESID 672 (P): C 173.638 173.638 175.720 -2.082 RESID 672 (P): CA 63.751 63.751 63.493 0.258 RESID 672 (P): CB 31.244 31.244 32.086 -0.842 RESID 673 (W): N 109.940 109.940 114.219 -4.279 RESID 673 (W): HA 4.706 4.706 5.063 -0.357 RESID 673 (W): C 175.471 175.471 174.339 1.132 RESID 673 (W): CA 52.850 52.850 54.677 -1.827 RESID 673 (W): CB 32.436 32.436 28.553 3.883 RESID 673 (W): H 6.184 6.184 7.186 -1.002 RESID 674 (F): N 123.228 123.228 121.267 1.961 RESID 674 (F): HA 5.101 5.101 5.355 -0.254 RESID 674 (F): C 174.684 174.684 174.346 0.338 RESID 674 (F): CA 59.566 59.566 57.005 2.561 RESID 674 (F): CB 39.968 39.968 42.087 -2.119 RESID 674 (F): H 7.585 7.585 7.361 0.224 RESID 675 (A): N 130.573 130.573 127.669 2.904 RESID 675 (A): HA 4.842 4.842 4.433 0.409 RESID 675 (A): C 177.161 177.161 176.068 1.093 RESID 675 (A): CA 51.168 51.168 51.740 -0.573 RESID 675 (A): CB 21.968 21.968 21.733 0.235 RESID 675 (A): H 9.004 9.004 7.705 1.299 RESID 676 (G): C 174.000 174.000 173.090 0.910 RESID 676 (G): CA 46.490 46.490 44.511 1.979 RESID 677 (N): N 124.182 124.182 121.005 3.177 RESID 677 (N): HA 5.006 5.006 4.818 0.188 RESID 677 (N): C 174.916 174.916 175.275 -0.359 RESID 677 (N): CA 52.605 52.605 52.153 0.452 RESID 677 (N): CB 37.065 37.065 37.956 -0.892 RESID 677 (N): H 8.657 8.657 8.455 0.202 RESID 678 (M): N 122.806 122.806 119.374 3.432 RESID 678 (M): HA 4.173 4.173 4.479 -0.306 RESID 678 (M): C 175.317 175.317 176.032 -0.715 RESID 678 (M): CA 56.274 56.274 55.913 0.361 RESID 678 (M): CB 35.581 35.581 33.693 1.888 RESID 678 (M): H 7.158 7.158 7.401 -0.243 RESID 679 (E): N 124.655 124.655 119.029 5.626 RESID 679 (E): HA 4.201 4.201 4.572 -0.371 RESID 679 (E): C 178.105 178.105 177.010 1.095 RESID 679 (E): CA 56.016 56.016 55.047 0.969 RESID 679 (E): CB 30.890 30.890 30.811 0.080 RESID 679 (E): H 8.687 8.687 8.710 -0.023 RESID 680 (R): N 125.764 125.764 123.428 2.336 RESID 680 (R): HA 3.280 3.280 4.006 -0.726 RESID 680 (R): C 177.559 177.559 178.021 -0.462 RESID 680 (R): CA 61.054 61.054 59.967 1.087 RESID 680 (R): CB 29.868 29.868 30.226 -0.358 RESID 680 (R): H 9.191 9.191 8.804 0.387 RESID 681 (Q): N 118.109 118.109 118.520 -0.411 RESID 681 (Q): HA 3.993 3.993 4.065 -0.072 RESID 681 (Q): C 178.252 178.252 178.457 -0.205 RESID 681 (Q): CA 59.599 59.599 59.049 0.550 RESID 681 (Q): CB 27.765 27.765 27.496 0.269 RESID 681 (Q): H 9.085 9.085 8.580 0.505 RESID 682 (Q): N 118.128 118.128 117.276 0.852 RESID 682 (Q): HA 4.051 4.051 4.116 -0.065 RESID 682 (Q): C 178.328 178.328 178.656 -0.328 RESID 682 (Q): CA 58.765 58.765 59.531 -0.766 RESID 682 (Q): CB 28.232 28.232 28.345 -0.113 RESID 682 (Q): H 7.287 7.287 8.633 -1.346 RESID 683 (T): N 116.436 116.436 117.645 -1.209 RESID 683 (T): HA 3.641 3.641 3.999 -0.358 RESID 683 (T): CA 67.504 67.504 68.175 -0.672 RESID 683 (T): CB 67.667 67.667 68.403 -0.736 RESID 683 (T): H 7.813 7.813 7.898 -0.085 RESID 684 (D): N 123.084 123.084 120.065 3.019 RESID 684 (D): HA 4.228 4.228 4.391 -0.163 RESID 684 (D): C 178.426 178.426 177.155 1.271 RESID 684 (D): CA 58.020 58.020 57.628 0.392 RESID 684 (D): CB 39.826 39.826 41.277 -1.451 RESID 684 (D): H 8.384 8.384 8.332 0.052 RESID 685 (N): N 116.068 116.068 117.006 -0.938 RESID 685 (N): HA 4.319 4.319 4.651 -0.332 RESID 685 (N): C 177.207 177.207 178.225 -1.018 RESID 685 (N): CA 55.747 55.747 54.718 1.030 RESID 685 (N): CB 38.197 38.197 38.893 -0.696 RESID 685 (N): H 7.667 7.667 7.896 -0.229 RESID 686 (L): N 120.906 120.906 121.196 -0.290 RESID 686 (L): HA 4.169 4.169 4.295 -0.126 RESID 686 (L): C 179.394 179.394 178.205 1.189 RESID 686 (L): CA 57.821 57.821 57.788 0.033 RESID 686 (L): CB 42.692 42.692 42.234 0.458 RESID 686 (L): H 7.993 7.993 8.107 -0.114 RESID 687 (L): N 114.941 114.941 114.718 0.223 RESID 687 (L): HA 4.051 4.051 4.632 -0.581 RESID 687 (L): C 178.742 178.742 176.533 2.209 RESID 687 (L): CA 56.437 56.437 54.221 2.216 RESID 687 (L): CB 42.842 42.842 40.812 2.030 RESID 687 (L): H 8.166 8.166 7.790 0.376 RESID 688 (K): N 118.446 118.446 117.343 1.103 RESID 688 (K): HA 3.713 3.713 4.125 -0.412 RESID 688 (K): C 177.260 177.260 177.161 0.099 RESID 688 (K): CA 60.478 60.478 58.167 2.311 RESID 688 (K): CB 32.084 32.084 32.189 -0.105 RESID 688 (K): H 7.635 7.635 7.281 0.354 RESID 689 (S): N 111.039 111.039 111.982 -0.943 RESID 689 (S): HA 4.417 4.417 4.567 -0.150 RESID 689 (S): C 174.495 174.495 174.338 0.157 RESID 689 (S): CA 58.387 58.387 57.708 0.679 RESID 689 (S): CB 63.281 63.281 64.084 -0.803 RESID 689 (S): H 7.709 7.709 8.102 -0.393 RESID 690 (H): N 120.253 120.253 121.050 -0.797 RESID 690 (H): HA 4.576 4.576 4.460 0.116 RESID 690 (H): C 173.913 173.913 174.725 -0.812 RESID 690 (H): CA 56.076 56.076 57.245 -1.169 RESID 690 (H): CB 31.853 31.853 30.595 1.258 RESID 690 (H): H 7.647 7.647 7.834 -0.187 RESID 691 (A): N 120.403 120.403 122.377 -1.974 RESID 691 (A): HA 4.278 4.278 4.493 -0.215 RESID 691 (A): C 179.503 179.503 177.434 2.069 RESID 691 (A): CA 51.718 51.718 51.767 -0.049 RESID 691 (A): CB 20.269 20.269 20.003 0.266 RESID 691 (A): H 8.452 8.452 8.681 -0.229 RESID 692 (S): N 117.464 117.464 114.164 3.300 RESID 692 (S): HA 4.047 4.047 4.687 -0.640 RESID 692 (S): C 175.307 175.307 174.614 0.693 RESID 692 (S): CA 60.434 60.434 58.461 1.973 RESID 692 (S): CB 63.132 63.132 62.051 1.081 RESID 692 (S): H 9.002 9.002 8.592 0.410 RESID 693 (G): N 113.364 113.364 109.095 4.269 RESID 693 (G): C 174.739 174.739 172.632 2.107 RESID 693 (G): CA 44.850 44.850 45.952 -1.102 RESID 693 (G): H 9.873 9.873 8.480 1.393 RESID 694 (T): N 120.932 120.932 118.361 2.571 RESID 694 (T): HA 5.923 5.923 5.655 0.268 RESID 694 (T): C 173.253 173.253 173.338 -0.085 RESID 694 (T): CA 63.429 63.429 60.712 2.717 RESID 694 (T): CB 68.091 68.091 70.814 -2.723 RESID 694 (T): H 8.240 8.240 7.712 0.528 RESID 695 (Y): N 123.567 123.567 124.119 -0.552 RESID 695 (Y): HA 5.976 5.976 5.586 0.390 RESID 695 (Y): C 171.737 171.737 173.088 -1.351 RESID 695 (Y): CA 55.235 55.235 54.809 0.426 RESID 695 (Y): CB 44.289 44.289 41.251 3.038 RESID 695 (Y): H 8.765 8.765 8.006 0.759 RESID 696 (L): N 115.294 115.294 114.849 0.445 RESID 696 (L): HA 5.103 5.103 5.062 0.041 RESID 696 (L): C 174.368 174.368 174.592 -0.224 RESID 696 (L): CA 53.832 53.832 54.400 -0.568 RESID 696 (L): CB 46.294 46.294 45.834 0.460 RESID 696 (L): H 9.008 9.008 8.707 0.301 RESID 697 (I): N 122.087 122.087 118.875 3.212 RESID 697 (I): HA 5.293 5.293 5.003 0.290 RESID 697 (I): C 173.625 173.625 174.891 -1.266 RESID 697 (I): CA 59.806 59.806 60.808 -1.002 RESID 697 (I): CB 38.766 38.766 41.629 -2.863 RESID 697 (I): H 9.276 9.276 9.060 0.216 RESID 698 (R): N 123.307 123.307 124.257 -0.950 RESID 698 (R): HA 5.144 5.144 4.482 0.662 RESID 698 (R): C 173.789 173.789 174.544 -0.755 RESID 698 (R): CA 52.171 52.171 54.043 -1.872 RESID 698 (R): CB 33.426 33.426 33.515 -0.089 RESID 698 (R): H 9.032 9.032 8.292 0.740 RESID 699 (E): N 122.502 122.502 118.581 3.921 RESID 699 (E): HA 4.991 4.991 4.100 0.891 RESID 699 (E): C 175.788 175.788 175.748 0.040 RESID 699 (E): CA 54.839 54.839 55.211 -0.372 RESID 699 (E): CB 32.923 32.923 32.611 0.312 RESID 699 (E): H 8.453 8.453 8.205 0.248 RESID 700 (R): N 125.039 125.039 121.301 3.738 RESID 700 (R): HA 4.654 4.654 4.724 -0.070 RESID 700 (R): H 8.844 8.844 8.229 0.615 RESID 701 (P): HA 4.215 4.215 4.526 -0.311 RESID 701 (P): C 176.485 176.485 175.702 0.783 RESID 701 (P): CA 64.030 64.030 63.262 0.768 RESID 701 (P): CB 31.450 31.450 30.592 0.858 RESID 702 (A): N 120.718 120.718 127.151 -6.433 RESID 702 (A): HA 4.243 4.243 4.589 -0.346 RESID 702 (A): C 176.924 176.924 177.383 -0.459 RESID 702 (A): CA 52.068 52.068 50.941 1.127 RESID 702 (A): CB 19.427 19.427 21.693 -2.266 RESID 702 (A): H 8.217 8.217 7.923 0.294 RESID 703 (E): N 118.107 118.107 119.579 -1.472 RESID 703 (E): HA 4.305 4.305 4.244 0.061 RESID 703 (E): C 176.308 176.308 178.146 -1.838 RESID 703 (E): H 7.638 7.638 8.970 -1.332 RESID 704 (A): N 122.161 122.161 123.188 -1.027 RESID 704 (A): HA 4.135 4.135 4.264 -0.129 RESID 704 (A): C 178.439 178.439 178.185 0.254 RESID 704 (A): H 8.596 8.596 8.013 0.583 RESID 705 (E): HA 4.646 4.646 4.461 0.185 RESID 705 (E): C 175.340 175.340 176.592 -1.252 RESID 705 (E): H 7.642 7.642 8.011 -0.369 RESID 706 (R): N 122.871 122.871 117.985 4.886 RESID 706 (R): HA 4.640 4.640 4.799 -0.159 RESID 706 (R): C 175.645 175.645 176.226 -0.581 RESID 706 (R): H 8.163 8.163 8.137 0.026 RESID 707 (F): N 113.719 113.719 117.832 -4.113 RESID 707 (F): HA 5.784 5.784 4.952 0.832 RESID 707 (F): C 174.536 174.536 173.762 0.774 RESID 707 (F): H 8.370 8.370 7.540 0.830 RESID 708 (A): N 119.650 119.650 121.401 -1.751 RESID 708 (A): HA 5.120 5.120 4.834 0.286 RESID 708 (A): C 175.964 175.964 174.838 1.126 RESID 708 (A): CA 51.013 51.013 51.062 -0.049 RESID 708 (A): CB 21.880 21.880 22.681 -0.801 RESID 708 (A): H 8.868 8.868 8.272 0.596 RESID 709 (I): N 121.077 121.077 120.488 0.589 RESID 709 (I): HA 4.647 4.647 4.728 -0.081 RESID 709 (I): C 175.049 175.049 174.751 0.298 RESID 709 (I): CA 60.499 60.499 59.918 0.581 RESID 709 (I): CB 39.996 39.996 40.987 -0.992 RESID 709 (I): H 9.130 9.130 8.177 0.953 RESID 710 (S): N 125.122 125.122 120.297 4.825 RESID 710 (S): HA 5.454 5.454 5.091 0.363 RESID 710 (S): C 172.024 172.024 172.608 -0.584 RESID 710 (S): CA 57.614 57.614 56.992 0.622 RESID 710 (S): CB 64.989 64.989 64.995 -0.006 RESID 710 (S): H 9.204 9.204 8.760 0.444 RESID 711 (I): N 121.512 121.512 124.794 -3.282 RESID 711 (I): HA 5.139 5.139 5.050 0.089 RESID 711 (I): C 173.093 173.093 173.633 -0.540 RESID 711 (I): CA 57.633 57.633 58.693 -1.060 RESID 711 (I): CB 42.823 42.823 42.831 -0.008 RESID 711 (I): H 8.825 8.825 8.011 0.814 RESID 712 (K): N 128.814 128.814 124.442 4.372 RESID 712 (K): HA 4.755 4.755 5.071 -0.316 RESID 712 (K): C 174.850 174.850 175.559 -0.709 RESID 712 (K): CA 54.245 54.245 54.720 -0.475 RESID 712 (K): CB 33.334 33.334 33.306 0.028 RESID 712 (K): H 8.863 8.863 8.418 0.445 RESID 713 (F): N 130.119 130.119 125.093 5.026 RESID 713 (F): HA 4.868 4.868 4.626 0.242 RESID 713 (F): C 174.223 174.223 174.186 0.037 RESID 713 (F): CA 58.149 58.149 57.972 0.177 RESID 713 (F): CB 41.602 41.602 43.360 -1.758 RESID 713 (F): H 9.373 9.373 8.943 0.430 RESID 714 (N): N 125.766 125.766 121.737 4.029 RESID 714 (N): HA 3.898 3.898 4.282 -0.384 RESID 714 (N): C 173.945 173.945 173.879 0.066 RESID 714 (N): CA 55.006 55.006 54.161 0.845 RESID 714 (N): CB 35.962 35.962 37.600 -1.638 RESID 714 (N): H 8.364 8.364 8.287 0.077 RESID 715 (D): N 117.708 117.708 112.800 4.908 RESID 715 (D): HA 4.551 4.551 4.207 0.344 RESID 715 (D): C 174.766 174.766 175.120 -0.354 RESID 715 (D): CA 55.045 55.045 55.511 -0.466 RESID 715 (D): CB 40.577 40.577 39.829 0.748 RESID 715 (D): H 8.536 8.536 8.666 -0.130 RESID 716 (E): N 118.715 118.715 114.763 3.952 RESID 716 (E): HA 4.665 4.665 4.614 0.051 RESID 716 (E): C 173.786 173.786 174.175 -0.389 RESID 716 (E): CA 54.942 54.942 55.252 -0.310 RESID 716 (E): CB 34.163 34.163 34.300 -0.137 RESID 716 (E): H 7.873 7.873 7.606 0.267 RESID 717 (V): N 120.798 120.798 123.373 -2.575 RESID 717 (V): HA 4.373 4.373 4.482 -0.109 RESID 717 (V): C 175.325 175.325 175.581 -0.256 RESID 717 (V): CA 61.939 61.939 62.357 -0.418 RESID 717 (V): CB 32.017 32.017 31.281 0.736 RESID 717 (V): H 8.473 8.473 8.876 -0.403 RESID 718 (K): N 127.136 127.136 127.691 -0.555 RESID 718 (K): HA 4.431 4.431 4.454 -0.023 RESID 718 (K): C 174.439 174.439 175.013 -0.574 RESID 718 (K): CA 52.809 52.809 55.024 -2.215 RESID 718 (K): CB 33.105 33.105 34.379 -1.274 RESID 718 (K): H 8.903 8.903 8.881 0.022 RESID 719 (H): N 119.956 119.956 120.425 -0.469 RESID 719 (H): HA 5.223 5.223 4.921 0.302 RESID 719 (H): C 175.173 175.173 174.738 0.435 RESID 719 (H): CA 55.160 55.160 55.272 -0.112 RESID 719 (H): CB 32.882 32.882 30.124 2.758 RESID 719 (H): H 8.422 8.422 8.475 -0.053 RESID 720 (I): N 126.629 126.629 124.963 1.666 RESID 720 (I): HA 4.136 4.136 4.220 -0.084 RESID 720 (I): C 175.372 175.372 175.379 -0.007 RESID 720 (I): CA 59.976 59.976 61.174 -1.198 RESID 720 (I): CB 41.028 41.028 39.070 1.958 RESID 720 (I): H 9.646 9.646 8.954 0.692 RESID 721 (K): N 127.276 127.276 125.515 1.761 RESID 721 (K): HA 4.227 4.227 4.478 -0.251 RESID 721 (K): C 174.877 174.877 175.315 -0.438 RESID 721 (K): CA 57.540 57.540 55.876 1.664 RESID 721 (K): CB 33.049 33.049 33.239 -0.190 RESID 721 (K): H 8.741 8.741 8.431 0.310 RESID 722 (V): N 123.343 123.343 121.954 1.389 RESID 722 (V): HA 4.173 4.173 4.341 -0.168 RESID 722 (V): C 174.522 174.522 174.272 0.250 RESID 722 (V): CA 61.495 61.495 60.518 0.977 RESID 722 (V): CB 30.392 30.392 34.902 -4.510 RESID 722 (V): H 8.166 8.166 7.991 0.175 RESID 723 (V): N 127.934 127.934 124.196 3.738 RESID 723 (V): HA 4.146 4.146 4.402 -0.256 RESID 723 (V): C 174.212 174.212 174.744 -0.532 RESID 723 (V): CA 61.751 61.751 60.487 1.264 RESID 723 (V): CB 33.279 33.279 33.864 -0.585 RESID 723 (V): H 8.469 8.469 7.970 0.499 RESID 724 (E): N 125.632 125.632 126.280 -0.648 RESID 724 (E): HA 5.156 5.156 5.066 0.090 RESID 724 (E): C 175.573 175.573 175.259 0.314 RESID 724 (E): CA 54.557 54.557 54.968 -0.411 RESID 724 (E): CB 32.441 32.441 31.627 0.815 RESID 724 (E): H 8.518 8.518 8.706 -0.188 RESID 725 (K): N 125.857 125.857 124.793 1.064 RESID 725 (K): HA 4.452 4.452 4.591 -0.139 RESID 725 (K): C 175.624 175.624 175.181 0.443 RESID 725 (K): CA 56.254 56.254 56.401 -0.147 RESID 725 (K): CB 35.041 35.041 35.565 -0.523 RESID 725 (K): H 8.671 8.671 8.251 0.420 RESID 726 (D): N 127.302 127.302 120.346 6.956 RESID 726 (D): HA 4.191 4.191 4.432 -0.241 RESID 726 (D): C 174.291 174.291 175.972 -1.681 RESID 726 (D): CA 56.022 56.022 55.360 0.662 RESID 726 (D): CB 39.391 39.391 40.194 -0.803 RESID 726 (D): H 9.485 9.485 8.816 0.669 RESID 727 (N): N 110.250 110.250 114.421 -4.171 RESID 727 (N): HA 4.223 4.223 4.453 -0.230 RESID 727 (N): C 173.825 173.825 173.842 -0.017 RESID 727 (N): CA 54.672 54.672 54.710 -0.038 RESID 727 (N): CB 37.344 37.344 37.996 -0.652 RESID 727 (N): H 8.344 8.344 8.670 -0.326 RESID 728 (W): N 119.098 119.098 116.360 2.738 RESID 728 (W): HA 5.316 5.316 5.162 0.154 RESID 728 (W): C 174.989 174.989 175.113 -0.124 RESID 728 (W): CA 56.712 56.712 56.610 0.102 RESID 728 (W): CB 33.343 33.343 32.931 0.412 RESID 728 (W): H 8.050 8.050 7.918 0.132 RESID 729 (I): N 121.706 121.706 119.316 2.390 RESID 729 (I): HA 5.512 5.512 5.191 0.321 RESID 729 (I): C 175.265 175.265 173.617 1.648 RESID 729 (I): CA 58.794 58.794 60.594 -1.800 RESID 729 (I): CB 41.091 41.091 41.449 -0.358 RESID 729 (I): H 9.298 9.298 9.330 -0.032 RESID 730 (H): N 121.063 121.063 122.784 -1.721 RESID 730 (H): HA 5.151 5.151 5.191 -0.040 RESID 730 (H): C 173.774 173.774 174.392 -0.618 RESID 730 (H): CA 56.519 56.519 55.741 0.778 RESID 730 (H): CB 32.509 32.509 31.975 0.534 RESID 730 (H): H 9.024 9.024 8.340 0.684 RESID 731 (I): N 112.363 112.363 115.053 -2.690 RESID 731 (I): HA 4.896 4.896 4.463 0.433 RESID 731 (I): CA 62.302 62.302 62.900 -0.598 RESID 731 (I): CB 39.387 39.387 38.605 0.782 RESID 731 (I): H 9.425 9.425 8.931 0.494 RESID 732 (T): N 117.292 117.292 112.249 5.043 RESID 732 (T): HA 4.679 4.679 4.570 0.109 RESID 732 (T): C 173.467 173.467 173.620 -0.153 RESID 732 (T): CA 59.795 59.795 60.651 -0.856 RESID 732 (T): CB 69.896 69.896 70.941 -1.045 RESID 732 (T): H 8.421 8.421 7.703 0.718 RESID 733 (E): N 123.689 123.689 120.989 2.700 RESID 733 (E): HA 2.974 2.974 4.095 -1.121 RESID 733 (E): C 175.819 175.819 176.039 -0.220 RESID 733 (E): CA 58.898 58.898 56.755 2.143 RESID 733 (E): CB 28.991 28.991 29.587 -0.596 RESID 733 (E): H 8.615 8.615 8.711 -0.096 RESID 734 (A): N 117.705 117.705 122.974 -5.269 RESID 734 (A): HA 3.912 3.912 4.284 -0.372 RESID 734 (A): C 177.024 177.024 177.581 -0.557 RESID 734 (A): CA 53.262 53.262 52.794 0.468 RESID 734 (A): CB 19.797 19.797 19.728 0.069 RESID 734 (A): H 7.654 7.654 8.176 -0.522 RESID 735 (K): N 119.239 119.239 119.502 -0.263 RESID 735 (K): HA 4.091 4.091 4.173 -0.082 RESID 735 (K): C 172.048 172.048 174.279 -2.231 RESID 735 (K): CA 54.373 54.373 55.298 -0.925 RESID 735 (K): CB 33.343 33.343 33.761 -0.418 RESID 735 (K): H 7.214 7.214 8.039 -0.825 RESID 736 (K): N 123.194 123.194 123.316 -0.122 RESID 736 (K): HA 4.737 4.737 4.375 0.361 RESID 736 (K): C 174.901 174.901 175.976 -1.075 RESID 736 (K): CA 54.703 54.703 55.865 -1.162 RESID 736 (K): CB 35.093 35.093 33.202 1.891 RESID 736 (K): H 7.850 7.850 7.938 -0.088 RESID 737 (F): N 117.645 117.645 122.304 -4.659 RESID 737 (F): HA 4.926 4.926 4.850 0.076 RESID 737 (F): C 175.500 175.500 175.520 -0.020 RESID 737 (F): CA 56.913 56.913 57.320 -0.407 RESID 737 (F): CB 43.468 43.468 42.431 1.038 RESID 737 (F): H 9.079 9.079 8.688 0.391 RESID 738 (D): N 119.264 119.264 121.805 -2.541 RESID 738 (D): HA 4.717 4.717 3.613 1.104 RESID 738 (D): C 176.014 176.014 176.725 -0.711 RESID 738 (D): CA 55.645 55.645 56.796 -1.151 RESID 738 (D): CB 41.720 41.720 41.164 0.556 RESID 738 (D): H 9.332 9.332 8.759 0.573 RESID 739 (S): N 108.541 108.541 111.647 -3.106 RESID 739 (S): HA 4.649 4.649 4.603 0.046 RESID 739 (S): C 173.719 173.719 175.088 -1.369 RESID 739 (S): CA 57.148 57.148 56.824 0.324 RESID 739 (S): CB 66.475 66.475 65.246 1.229 RESID 739 (S): H 7.379 7.379 7.702 -0.323 RESID 740 (L): N 122.926 122.926 124.457 -1.531 RESID 740 (L): HA 3.756 3.756 3.953 -0.197 RESID 740 (L): C 177.267 177.267 178.127 -0.860 RESID 740 (L): CA 57.834 57.834 57.846 -0.012 RESID 740 (L): CB 40.583 40.583 41.825 -1.242 RESID 740 (L): H 8.939 8.939 8.603 0.336 RESID 741 (L): N 116.722 116.722 117.412 -0.690 RESID 741 (L): HA 3.775 3.775 3.944 -0.169 RESID 741 (L): C 177.528 177.528 177.906 -0.378 RESID 741 (L): CA 58.139 58.139 58.276 -0.137 RESID 741 (L): CB 41.677 41.677 41.189 0.488 RESID 741 (L): H 7.814 7.814 7.592 0.222 RESID 742 (E): N 116.747 116.747 119.386 -2.639 RESID 742 (E): HA 3.867 3.867 3.975 -0.108 RESID 742 (E): C 178.282 178.282 178.948 -0.666 RESID 742 (E): CA 59.139 59.139 59.890 -0.751 RESID 742 (E): CB 30.433 30.433 29.186 1.247 RESID 742 (E): H 7.541 7.541 7.562 -0.021 RESID 743 (L): N 122.157 122.157 120.287 1.870 RESID 743 (L): HA 1.963 1.963 2.137 -0.174 RESID 743 (L): C 177.315 177.315 178.311 -0.996 RESID 743 (L): CA 58.739 58.739 57.246 1.493 RESID 743 (L): CB 41.715 41.715 41.522 0.193 RESID 743 (L): H 7.076 7.076 7.209 -0.133 RESID 744 (V): N 119.754 119.754 119.013 0.741 RESID 744 (V): HA 2.790 2.790 3.299 -0.509 RESID 744 (V): C 177.621 177.621 178.370 -0.749 RESID 744 (V): CA 66.844 66.844 65.827 1.017 RESID 744 (V): CB 30.965 30.965 30.192 0.773 RESID 744 (V): H 8.116 8.116 7.428 0.688 RESID 745 (E): N 116.169 116.169 118.585 -2.416 RESID 745 (E): HA 3.715 3.715 3.843 -0.128 RESID 745 (E): C 179.560 179.560 178.940 0.620 RESID 745 (E): CA 59.322 59.322 59.800 -0.478 RESID 745 (E): CB 29.086 29.086 29.625 -0.539 RESID 745 (E): H 8.168 8.168 7.879 0.289 RESID 746 (Y): N 120.022 120.022 120.897 -0.875 RESID 746 (Y): HA 4.093 4.093 4.097 -0.004 RESID 746 (Y): C 180.010 180.010 177.874 2.136 RESID 746 (Y): CA 62.594 62.594 61.973 0.621 RESID 746 (Y): CB 38.828 38.828 38.795 0.033 RESID 746 (Y): H 7.774 7.774 7.603 0.171 RESID 747 (Y): N 118.480 118.480 117.685 0.795 RESID 747 (Y): HA 5.055 5.055 4.665 0.390 RESID 747 (Y): C 175.796 175.796 178.573 -2.777 RESID 747 (Y): CA 61.137 61.137 60.967 0.170 RESID 747 (Y): CB 36.930 36.930 38.082 -1.152 RESID 747 (Y): H 7.782 7.782 8.548 -0.766 RESID 748 (Q): N 118.696 118.696 117.963 0.733 RESID 748 (Q): HA 4.389 4.389 3.793 0.596 RESID 748 (Q): C 177.777 177.777 176.703 1.074 RESID 748 (Q): CA 57.717 57.717 59.019 -1.302 RESID 748 (Q): CB 28.520 28.520 28.579 -0.059 RESID 748 (Q): H 7.838 7.838 8.209 -0.371 RESID 749 (C): N 111.118 111.118 113.703 -2.585 RESID 749 (C): HA 4.602 4.602 4.365 0.237 RESID 749 (C): C 172.887 172.887 174.660 -1.773 RESID 749 (C): CA 57.434 57.434 58.558 -1.124 RESID 749 (C): CB 29.266 29.266 30.034 -0.768 RESID 749 (C): H 7.145 7.145 7.320 -0.175 RESID 750 (H): N 120.227 120.227 119.382 0.845 RESID 750 (H): HA 4.332 4.332 4.458 -0.126 RESID 750 (H): C 171.842 171.842 174.532 -2.690 RESID 750 (H): CA 55.077 55.077 55.285 -0.208 RESID 750 (H): CB 29.376 29.376 30.817 -1.441 RESID 750 (H): H 7.470 7.470 7.853 -0.383 RESID 751 (S): N 113.120 113.120 116.870 -3.750 RESID 751 (S): HA 3.782 3.782 4.411 -0.629 RESID 751 (S): C 176.653 176.653 175.476 1.177 RESID 751 (S): CA 57.812 57.812 58.795 -0.983 RESID 751 (S): CB 62.783 62.783 63.948 -1.165 RESID 751 (S): H 8.404 8.404 8.827 -0.423 RESID 752 (L): N 127.293 127.293 121.788 5.505 RESID 752 (L): HA 4.069 4.069 5.115 -1.046 RESID 752 (L): C 177.524 177.524 177.016 0.508 RESID 752 (L): CA 57.396 57.396 55.183 2.213 RESID 752 (L): CB 42.487 42.487 40.804 1.683 RESID 752 (L): H 8.553 8.553 8.386 0.167 RESID 753 (K): N 122.249 122.249 119.364 2.885 RESID 753 (K): HA 4.328 4.328 4.309 0.019 RESID 753 (K): C 176.426 176.426 178.244 -1.818 RESID 753 (K): CA 57.554 57.554 58.788 -1.234 RESID 753 (K): CB 32.174 32.174 31.767 0.407 RESID 753 (K): H 8.303 8.303 8.271 0.032 RESID 754 (E): N 115.401 115.401 118.907 -3.506 RESID 754 (E): HA 4.085 4.085 4.106 -0.021 RESID 754 (E): C 176.838 176.838 178.003 -1.165 RESID 754 (E): CA 58.097 58.097 58.660 -0.563 RESID 754 (E): CB 29.500 29.500 29.308 0.192 RESID 754 (E): H 7.188 7.188 8.859 -1.671 RESID 755 (S): N 113.852 113.852 114.198 -0.346 RESID 755 (S): HA 4.402 4.402 4.495 -0.093 RESID 755 (S): C 172.067 172.067 174.596 -2.529 RESID 755 (S): CA 59.448 59.448 60.729 -1.281 RESID 755 (S): CB 65.680 65.680 64.624 1.056 RESID 755 (S): H 7.838 7.838 7.740 0.098 RESID 756 (F): N 121.742 121.742 122.213 -0.471 RESID 756 (F): HA 4.570 4.570 4.778 -0.208 RESID 756 (F): C 174.941 174.941 175.329 -0.388 RESID 756 (F): CA 56.748 56.748 56.132 0.616 RESID 756 (F): CB 40.281 40.281 39.528 0.753 RESID 756 (F): H 8.223 8.223 8.770 -0.547 RESID 757 (K): N 122.713 122.713 124.058 -1.345 RESID 757 (K): HA 4.071 4.071 4.210 -0.139 RESID 757 (K): C 176.793 176.793 177.289 -0.496 RESID 757 (K): CA 59.157 59.157 58.705 0.453 RESID 757 (K): CB 32.333 32.333 32.190 0.143 RESID 757 (K): H 8.388 8.388 8.453 -0.065 RESID 758 (Q): N 114.972 114.972 118.208 -3.236 RESID 758 (Q): HA 4.161 4.161 4.415 -0.254 RESID 758 (Q): C 175.591 175.591 175.296 0.295 RESID 758 (Q): CA 56.469 56.469 56.238 0.231 RESID 758 (Q): CB 27.987 27.987 28.586 -0.599 RESID 758 (Q): H 8.662 8.662 8.066 0.596 RESID 759 (L): N 124.472 124.472 121.014 3.458 RESID 759 (L): HA 3.679 3.679 4.560 -0.881 RESID 759 (L): C 173.228 173.228 174.877 -1.649 RESID 759 (L): CA 52.325 52.325 55.243 -2.918 RESID 759 (L): CB 41.512 41.512 43.338 -1.826 RESID 759 (L): H 7.884 7.884 7.813 0.071 RESID 760 (D): N 119.321 119.321 122.645 -3.324 RESID 760 (D): HA 4.485 4.485 4.585 -0.100 RESID 760 (D): C 173.467 173.467 175.561 -2.094 RESID 760 (D): CA 52.125 52.125 54.239 -2.114 RESID 760 (D): CB 39.028 39.028 39.225 -0.197 RESID 760 (D): H 6.594 6.594 8.656 -2.062 RESID 761 (T): N 117.213 117.213 114.850 2.363 RESID 761 (T): HA 4.643 4.643 4.472 0.171 RESID 761 (T): C 172.158 172.158 172.213 -0.055 RESID 761 (T): CA 60.197 60.197 60.268 -0.071 RESID 761 (T): CB 69.046 69.046 70.157 -1.111 RESID 761 (T): H 7.637 7.637 7.724 -0.087 RESID 762 (T): N 114.193 114.193 114.847 -0.654 RESID 762 (T): HA 4.569 4.569 4.475 0.094 RESID 762 (T): C 175.698 175.698 173.433 2.265 RESID 762 (T): CA 60.808 60.808 59.931 0.877 RESID 762 (T): CB 70.636 70.636 71.452 -0.816 RESID 762 (T): H 7.284 7.284 8.087 -0.803 RESID 763 (L): N 117.473 117.473 121.674 -4.201 RESID 763 (L): HA 3.463 3.463 3.735 -0.272 RESID 763 (L): C 174.348 174.348 176.084 -1.736 RESID 763 (L): CA 53.982 53.982 55.642 -1.660 RESID 763 (L): CB 35.683 35.683 40.438 -4.755 RESID 763 (L): H 8.093 8.093 7.982 0.111 RESID 764 (K): N 127.491 127.491 119.855 7.636 RESID 764 (K): HA 3.958 3.958 4.332 -0.374 RESID 764 (K): C 176.734 176.734 175.634 1.100 RESID 764 (K): CA 59.696 59.696 56.575 3.121 RESID 764 (K): CB 35.167 35.167 34.973 0.194 RESID 764 (K): H 7.118 7.118 8.019 -0.901 RESID 765 (Y): N 115.804 115.804 119.015 -3.211 RESID 765 (Y): HA 5.464 5.464 5.489 -0.025 RESID 765 (Y): C 172.048 172.048 173.390 -1.342 RESID 765 (Y): CA 52.519 52.519 55.013 -2.494 RESID 765 (Y): CB 40.376 40.376 38.538 1.838 RESID 765 (Y): H 7.848 7.848 8.223 -0.375 RESID 766 (P): HA 3.626 3.626 4.234 -0.608 RESID 766 (P): C 180.469 180.469 176.938 3.531 RESID 767 (Y): N 122.791 122.791 124.572 -1.781 RESID 767 (Y): HA 3.784 3.784 3.798 -0.014 RESID 767 (Y): C 174.575 174.575 176.642 -2.067 RESID 767 (Y): CA 60.986 60.986 61.741 -0.755 RESID 767 (Y): CB 37.626 37.626 36.892 0.734 RESID 767 (Y): H 8.306 8.306 7.864 0.442 RESID 768 (K): N 118.817 118.817 119.004 -0.187 RESID 768 (K): HA 3.903 3.903 4.242 -0.339 RESID 768 (K): C 176.259 176.259 176.810 -0.551 RESID 768 (K): CA 56.595 56.595 58.341 -1.746 RESID 768 (K): CB 32.605 32.605 32.875 -0.270 RESID 768 (K): H 6.785 6.785 8.577 -1.792 RESID 769 (S): N 114.539 114.539 112.493 2.046 RESID 769 (S): HA 4.317 4.317 4.525 -0.208 RESID 769 (S): C 174.092 174.092 173.322 0.770 RESID 769 (S): CA 58.647 58.647 59.072 -0.425 RESID 769 (S): CB 63.883 63.883 64.844 -0.961 RESID 769 (S): H 7.765 7.765 8.064 -0.299 RESID 770 (R): N 122.458 122.458 119.748 2.710 RESID 770 (R): HA 4.322 4.322 4.560 -0.238 RESID 770 (R): C 175.130 175.130 174.294 0.836 RESID 770 (R): CA 55.664 55.664 56.439 -0.775 RESID 770 (R): CB 30.880 30.880 31.169 -0.289 RESID 770 (R): H 8.082 8.082 8.155 -0.073 N HA C CA CB H RESID 662 (P): ----- -0.099 0.419 0.317 -0.549 ----- RESID 663 (S): -1.299 -0.015 -0.068 0.185 1.159 0.029 RESID 664 (R): -3.255 -0.009 0.537 -0.104 -0.045 0.279 RESID 665 (E): 1.696 -0.088 0.734 1.271 -0.971 0.118 RESID 666 (I): 3.799 -0.236 -1.736 -0.530 0.977 -0.161 RESID 667 (D): -1.692 0.204 0.940 -2.454 1.680 -0.294 RESID 668 (Y): 4.559 0.056 -1.249 0.339 -0.888 0.365 RESID 669 (T): -4.630 -0.026 -0.128 -0.615 0.476 -0.020 RESID 670 (A): -1.528 -0.009 0.051 -0.548 0.690 0.108 RESID 671 (Y): 0.181 0.006 1.320 0.606 -0.616 0.370 RESID 672 (P): ----- -0.091 -2.082 0.258 -0.842 ----- RESID 673 (W): -4.279 -0.357 1.132 -1.827 3.883 -1.002 RESID 674 (F): 1.961 -0.254 0.338 2.561 -2.119 0.224 RESID 675 (A): 2.904 0.409 1.093 -0.573 0.235 1.299 RESID 676 (G): ----- ----- 0.910 1.979 ----- ----- RESID 677 (N): 3.177 0.188 -0.359 0.452 -0.892 0.202 RESID 678 (M): 3.432 -0.306 -0.715 0.361 1.888 -0.243 RESID 679 (E): 5.626 -0.371 1.095 0.969 0.080 -0.023 RESID 680 (R): 2.336 -0.726 -0.462 1.087 -0.358 0.387 RESID 681 (Q): -0.411 -0.072 -0.205 0.550 0.269 0.505 RESID 682 (Q): 0.852 -0.065 -0.328 -0.766 -0.113 -1.346 RESID 683 (T): -1.209 -0.358 ----- -0.672 -0.736 -0.085 RESID 684 (D): 3.019 -0.163 1.271 0.392 -1.451 0.052 RESID 685 (N): -0.938 -0.332 -1.018 1.030 -0.696 -0.229 RESID 686 (L): -0.290 -0.126 1.189 0.033 0.458 -0.114 RESID 687 (L): 0.223 -0.581 2.209 2.216 2.030 0.376 RESID 688 (K): 1.103 -0.412 0.099 2.311 -0.105 0.354 RESID 689 (S): -0.943 -0.150 0.157 0.679 -0.803 -0.393 RESID 690 (H): -0.797 0.116 -0.812 -1.169 1.258 -0.187 RESID 691 (A): -1.974 -0.215 2.069 -0.049 0.266 -0.229 RESID 692 (S): 3.300 -0.640 0.693 1.973 1.081 0.410 RESID 693 (G): 4.269 ----- 2.107 -1.102 ----- 1.393 RESID 694 (T): 2.571 0.268 -0.085 2.717 -2.723 0.528 RESID 695 (Y): -0.552 0.390 -1.351 0.426 3.038 0.759 RESID 696 (L): 0.445 0.041 -0.224 -0.568 0.460 0.301 RESID 697 (I): 3.212 0.290 -1.266 -1.002 -2.863 0.216 RESID 698 (R): -0.950 0.662 -0.755 -1.872 -0.089 0.740 RESID 699 (E): 3.921 0.891 0.040 -0.372 0.312 0.248 RESID 700 (R): 3.738 -0.070 ----- ----- ----- 0.615 RESID 701 (P): ----- -0.311 0.783 0.768 0.858 ----- RESID 702 (A): -6.433 -0.346 -0.459 1.127 -2.266 0.294 RESID 703 (E): -1.472 0.061 -1.838 ----- ----- -1.332 RESID 704 (A): -1.027 -0.129 0.254 ----- ----- 0.583 RESID 705 (E): ----- 0.185 -1.252 ----- ----- -0.369 RESID 706 (R): 4.886 -0.159 -0.581 ----- ----- 0.026 RESID 707 (F): -4.113 0.832 0.774 ----- ----- 0.830 RESID 708 (A): -1.751 0.286 1.126 -0.049 -0.801 0.596 RESID 709 (I): 0.589 -0.081 0.298 0.581 -0.992 0.953 RESID 710 (S): 4.825 0.363 -0.584 0.622 -0.006 0.444 RESID 711 (I): -3.282 0.089 -0.540 -1.060 -0.008 0.814 RESID 712 (K): 4.372 -0.316 -0.709 -0.475 0.028 0.445 RESID 713 (F): 5.026 0.242 0.037 0.177 -1.758 0.430 RESID 714 (N): 4.029 -0.384 0.066 0.845 -1.638 0.077 RESID 715 (D): 4.908 0.344 -0.354 -0.466 0.748 -0.130 RESID 716 (E): 3.952 0.051 -0.389 -0.310 -0.137 0.267 RESID 717 (V): -2.575 -0.109 -0.256 -0.418 0.736 -0.403 RESID 718 (K): -0.555 -0.023 -0.574 -2.215 -1.274 0.022 RESID 719 (H): -0.469 0.302 0.435 -0.112 2.758 -0.053 RESID 720 (I): 1.666 -0.084 -0.007 -1.198 1.958 0.692 RESID 721 (K): 1.761 -0.251 -0.438 1.664 -0.190 0.310 RESID 722 (V): 1.389 -0.168 0.250 0.977 -4.510 0.175 RESID 723 (V): 3.738 -0.256 -0.532 1.264 -0.585 0.499 RESID 724 (E): -0.648 0.090 0.314 -0.411 0.815 -0.188 RESID 725 (K): 1.064 -0.139 0.443 -0.147 -0.523 0.420 RESID 726 (D): 6.956 -0.241 -1.681 0.662 -0.803 0.669 RESID 727 (N): -4.171 -0.230 -0.017 -0.038 -0.652 -0.326 RESID 728 (W): 2.738 0.154 -0.124 0.102 0.412 0.132 RESID 729 (I): 2.390 0.321 1.648 -1.800 -0.358 -0.032 RESID 730 (H): -1.721 -0.040 -0.618 0.778 0.534 0.684 RESID 731 (I): -2.690 0.433 ----- -0.598 0.782 0.494 RESID 732 (T): 5.043 0.109 -0.153 -0.856 -1.045 0.718 RESID 733 (E): 2.700 -1.121 -0.220 2.143 -0.596 -0.096 RESID 734 (A): -5.269 -0.372 -0.557 0.468 0.069 -0.522 RESID 735 (K): -0.263 -0.082 -2.231 -0.925 -0.418 -0.825 RESID 736 (K): -0.122 0.361 -1.075 -1.162 1.891 -0.088 RESID 737 (F): -4.659 0.076 -0.020 -0.407 1.038 0.391 RESID 738 (D): -2.541 1.104 -0.711 -1.151 0.556 0.573 RESID 739 (S): -3.106 0.046 -1.369 0.324 1.229 -0.323 RESID 740 (L): -1.531 -0.197 -0.860 -0.012 -1.242 0.336 RESID 741 (L): -0.690 -0.169 -0.378 -0.137 0.488 0.222 RESID 742 (E): -2.639 -0.108 -0.666 -0.751 1.247 -0.021 RESID 743 (L): 1.870 -0.174 -0.996 1.493 0.193 -0.133 RESID 744 (V): 0.741 -0.509 -0.749 1.017 0.773 0.688 RESID 745 (E): -2.416 -0.128 0.620 -0.478 -0.539 0.289 RESID 746 (Y): -0.875 -0.004 2.136 0.621 0.033 0.171 RESID 747 (Y): 0.795 0.390 -2.777 0.170 -1.152 -0.766 RESID 748 (Q): 0.733 0.596 1.074 -1.302 -0.059 -0.371 RESID 749 (C): -2.585 0.237 -1.773 -1.124 -0.768 -0.175 RESID 750 (H): 0.845 -0.126 -2.690 -0.208 -1.441 -0.383 RESID 751 (S): -3.750 -0.629 1.177 -0.983 -1.165 -0.423 RESID 752 (L): 5.505 -1.046 0.508 2.213 1.683 0.167 RESID 753 (K): 2.885 0.019 -1.818 -1.234 0.407 0.032 RESID 754 (E): -3.506 -0.021 -1.165 -0.563 0.192 -1.671 RESID 755 (S): -0.346 -0.093 -2.529 -1.281 1.056 0.098 RESID 756 (F): -0.471 -0.208 -0.388 0.616 0.753 -0.547 RESID 757 (K): -1.345 -0.139 -0.496 0.453 0.143 -0.065 RESID 758 (Q): -3.236 -0.254 0.295 0.231 -0.599 0.596 RESID 759 (L): 3.458 -0.881 -1.649 -2.918 -1.826 0.071 RESID 760 (D): -3.324 -0.100 -2.094 -2.114 -0.197 -2.062 RESID 761 (T): 2.363 0.171 -0.055 -0.071 -1.111 -0.087 RESID 762 (T): -0.654 0.094 2.265 0.877 -0.816 -0.803 RESID 763 (L): -4.201 -0.272 -1.736 -1.660 -4.755 0.111 RESID 764 (K): 7.636 -0.374 1.100 3.121 0.194 -0.901 RESID 765 (Y): -3.211 -0.025 -1.342 -2.494 1.838 -0.375 RESID 766 (P): ----- -0.608 3.531 ----- ----- ----- RESID 767 (Y): -1.781 -0.014 -2.067 -0.755 0.734 0.442 RESID 768 (K): -0.187 -0.339 -0.551 -1.746 -0.270 -1.792 RESID 769 (S): 2.046 -0.208 0.770 -0.425 -0.961 -0.299 RESID 770 (R): 2.710 -0.238 0.836 -0.775 -0.289 -0.073 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 104 Average Difference: -0.417 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 112 Average Difference: 0.062 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 106 Average Difference: 0.168 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 103 Average Difference: 0.044 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 101 Average Difference: 0.083 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 105 Average Difference: -0.042 +/- 0.580 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 125.251 -1.705 RESID 660 (R): HA 4.576 4.576 4.872 -0.296 RESID 660 (R): CA 53.850 53.850 54.823 -0.973 RESID 660 (R): CB 30.347 30.347 31.157 -0.810 RESID 660 (R): H 8.258 8.258 8.494 -0.236 RESID 662 (P): HA 4.356 4.356 4.555 -0.199 RESID 662 (P): C 177.047 177.047 175.734 1.313 RESID 662 (P): CA 63.221 63.221 62.759 0.462 RESID 662 (P): CB 31.975 31.975 32.927 -0.952 RESID 663 (S): N 116.108 116.108 114.833 1.275 RESID 663 (S): HA 4.335 4.335 4.638 -0.303 RESID 663 (S): C 174.708 174.708 173.676 1.032 RESID 663 (S): CA 58.639 58.639 58.155 0.484 RESID 663 (S): CB 63.849 63.849 64.368 -0.519 RESID 663 (S): H 8.385 8.385 8.240 0.145 RESID 664 (R): N 122.132 122.132 121.082 1.050 RESID 664 (R): HA 4.319 4.319 4.474 -0.155 RESID 664 (R): C 175.951 175.951 175.158 0.793 RESID 664 (R): CA 55.931 55.931 55.791 0.140 RESID 664 (R): CB 30.832 30.832 30.517 0.315 RESID 664 (R): H 8.347 8.347 8.267 0.080 RESID 665 (E): N 122.268 122.268 119.783 2.485 RESID 665 (E): HA 4.262 4.262 4.559 -0.297 RESID 665 (E): C 175.809 175.809 174.859 0.950 RESID 665 (E): CA 56.170 56.170 56.181 -0.011 RESID 665 (E): CB 29.908 29.908 31.278 -1.370 RESID 665 (E): H 8.336 8.336 7.966 0.370 RESID 666 (I): N 123.984 123.984 122.718 1.266 RESID 666 (I): HA 3.780 3.780 4.390 -0.610 RESID 666 (I): C 174.325 174.325 175.512 -1.187 RESID 666 (I): CA 60.809 60.809 60.699 0.110 RESID 666 (I): CB 39.233 39.233 40.758 -1.525 RESID 666 (I): H 7.920 7.920 8.194 -0.274 RESID 667 (D): N 124.228 124.228 125.619 -1.391 RESID 667 (D): HA 4.568 4.568 4.825 -0.257 RESID 667 (D): C 177.001 177.001 176.291 0.710 RESID 667 (D): CA 51.991 51.991 53.403 -1.412 RESID 667 (D): CB 40.310 40.310 39.140 1.170 RESID 667 (D): H 8.072 8.072 8.816 -0.744 RESID 668 (Y): N 125.329 125.329 120.188 5.141 RESID 668 (Y): HA 4.128 4.128 4.313 -0.185 RESID 668 (Y): C 175.901 175.901 176.832 -0.931 RESID 668 (Y): CA 60.557 60.557 59.425 1.132 RESID 668 (Y): CB 36.166 36.166 37.620 -1.454 RESID 668 (Y): H 8.493 8.493 7.846 0.647 RESID 669 (T): N 108.533 108.533 109.537 -1.004 RESID 669 (T): HA 4.082 4.082 3.630 0.452 RESID 669 (T): C 175.170 175.170 175.223 -0.053 RESID 669 (T): CA 64.701 64.701 63.784 0.917 RESID 669 (T): CB 68.924 68.924 68.628 0.296 RESID 669 (T): H 7.948 7.948 7.772 0.176 RESID 670 (A): N 121.252 121.252 123.771 -2.519 RESID 670 (A): HA 4.023 4.023 4.014 0.009 RESID 670 (A): C 177.747 177.747 177.888 -0.141 RESID 670 (A): CA 52.499 52.499 53.069 -0.570 RESID 670 (A): CB 19.227 19.227 18.582 0.645 RESID 670 (A): H 7.366 7.366 7.283 0.083 RESID 671 (Y): N 117.895 117.895 117.270 0.625 RESID 671 (Y): HA 4.252 4.252 4.143 0.109 RESID 671 (Y): C 176.545 176.545 175.301 1.244 RESID 671 (Y): CA 56.472 56.472 56.300 0.172 RESID 671 (Y): CB 36.559 36.559 37.364 -0.805 RESID 671 (Y): H 7.490 7.490 7.096 0.394 RESID 672 (P): HA 4.300 4.300 4.450 -0.150 RESID 672 (P): C 173.638 173.638 175.283 -1.645 RESID 672 (P): CA 63.751 63.751 63.192 0.559 RESID 672 (P): CB 31.244 31.244 31.624 -0.380 RESID 673 (W): N 109.940 109.940 113.856 -3.916 RESID 673 (W): HA 4.706 4.706 5.057 -0.351 RESID 673 (W): C 175.471 175.471 174.033 1.438 RESID 673 (W): CA 52.850 52.850 54.693 -1.843 RESID 673 (W): CB 32.436 32.436 28.967 3.469 RESID 673 (W): H 6.184 6.184 7.301 -1.117 RESID 674 (F): N 123.228 123.228 122.892 0.336 RESID 674 (F): HA 5.101 5.101 4.932 0.169 RESID 674 (F): C 174.684 174.684 173.995 0.689 RESID 674 (F): CA 59.566 59.566 57.044 2.522 RESID 674 (F): CB 39.968 39.968 41.965 -1.997 RESID 674 (F): H 7.585 7.585 7.654 -0.069 RESID 675 (A): N 130.573 130.573 128.339 2.234 RESID 675 (A): HA 4.842 4.842 4.894 -0.052 RESID 675 (A): C 177.161 177.161 177.108 0.053 RESID 675 (A): CA 51.168 51.168 51.371 -0.203 RESID 675 (A): CB 21.968 21.968 20.564 1.404 RESID 675 (A): H 9.004 9.004 8.332 0.672 RESID 676 (G): C 174.000 174.000 173.520 0.480 RESID 676 (G): CA 46.490 46.490 44.399 2.091 RESID 677 (N): N 124.182 124.182 122.689 1.493 RESID 677 (N): HA 5.006 5.006 5.045 -0.039 RESID 677 (N): C 174.916 174.916 174.604 0.312 RESID 677 (N): CA 52.605 52.605 52.883 -0.278 RESID 677 (N): CB 37.065 37.065 38.108 -1.043 RESID 677 (N): H 8.657 8.657 8.501 0.156 RESID 678 (M): N 122.806 122.806 122.337 0.469 RESID 678 (M): HA 4.173 4.173 4.659 -0.486 RESID 678 (M): C 175.317 175.317 175.325 -0.008 RESID 678 (M): CA 56.274 56.274 54.565 1.709 RESID 678 (M): CB 35.581 35.581 35.876 -0.295 RESID 678 (M): H 7.158 7.158 7.691 -0.533 RESID 679 (E): N 124.655 124.655 122.739 1.916 RESID 679 (E): HA 4.201 4.201 4.415 -0.214 RESID 679 (E): C 178.105 178.105 176.877 1.228 RESID 679 (E): CA 56.016 56.016 56.054 -0.038 RESID 679 (E): CB 30.890 30.890 30.586 0.304 RESID 679 (E): H 8.687 8.687 8.747 -0.060 RESID 680 (R): N 125.764 125.764 121.569 4.195 RESID 680 (R): HA 3.280 3.280 3.893 -0.613 RESID 680 (R): C 177.559 177.559 178.750 -1.191 RESID 680 (R): CA 61.054 61.054 60.042 1.012 RESID 680 (R): CB 29.868 29.868 29.892 -0.024 RESID 680 (R): H 9.191 9.191 8.850 0.341 RESID 681 (Q): N 118.109 118.109 118.387 -0.278 RESID 681 (Q): HA 3.993 3.993 4.079 -0.086 RESID 681 (Q): C 178.252 178.252 178.367 -0.115 RESID 681 (Q): CA 59.599 59.599 59.091 0.508 RESID 681 (Q): CB 27.765 27.765 27.742 0.023 RESID 681 (Q): H 9.085 9.085 8.674 0.411 RESID 682 (Q): N 118.128 118.128 117.668 0.460 RESID 682 (Q): HA 4.051 4.051 4.096 -0.045 RESID 682 (Q): C 178.328 178.328 178.287 0.041 RESID 682 (Q): CA 58.765 58.765 59.213 -0.448 RESID 682 (Q): CB 28.232 28.232 28.741 -0.509 RESID 682 (Q): H 7.287 7.287 7.554 -0.267 RESID 683 (T): N 116.436 116.436 115.953 0.483 RESID 683 (T): HA 3.641 3.641 4.002 -0.361 RESID 683 (T): CA 67.504 67.504 66.734 0.770 RESID 683 (T): CB 67.667 67.667 67.948 -0.281 RESID 683 (T): H 7.813 7.813 8.011 -0.198 RESID 684 (D): N 123.084 123.084 121.320 1.764 RESID 684 (D): HA 4.228 4.228 4.543 -0.315 RESID 684 (D): C 178.426 178.426 177.693 0.733 RESID 684 (D): CA 58.020 58.020 56.841 1.179 RESID 684 (D): CB 39.826 39.826 40.977 -1.151 RESID 684 (D): H 8.384 8.384 8.128 0.256 RESID 685 (N): N 116.068 116.068 116.912 -0.844 RESID 685 (N): HA 4.319 4.319 4.513 -0.194 RESID 685 (N): C 177.207 177.207 177.217 -0.010 RESID 685 (N): CA 55.747 55.747 55.479 0.268 RESID 685 (N): CB 38.197 38.197 38.635 -0.438 RESID 685 (N): H 7.667 7.667 7.730 -0.063 RESID 686 (L): N 120.906 120.906 120.208 0.698 RESID 686 (L): HA 4.169 4.169 4.258 -0.089 RESID 686 (L): C 179.394 179.394 178.318 1.076 RESID 686 (L): CA 57.821 57.821 57.834 -0.013 RESID 686 (L): CB 42.692 42.692 42.151 0.541 RESID 686 (L): H 7.993 7.993 8.186 -0.193 RESID 687 (L): N 114.941 114.941 115.720 -0.779 RESID 687 (L): HA 4.051 4.051 4.567 -0.516 RESID 687 (L): C 178.742 178.742 177.564 1.178 RESID 687 (L): CA 56.437 56.437 54.922 1.515 RESID 687 (L): CB 42.842 42.842 41.069 1.772 RESID 687 (L): H 8.166 8.166 7.615 0.551 RESID 688 (K): N 118.446 118.446 117.593 0.853 RESID 688 (K): HA 3.713 3.713 4.211 -0.498 RESID 688 (K): C 177.260 177.260 177.233 0.027 RESID 688 (K): CA 60.478 60.478 58.204 2.274 RESID 688 (K): CB 32.084 32.084 32.161 -0.077 RESID 688 (K): H 7.635 7.635 7.585 0.050 RESID 689 (S): N 111.039 111.039 112.998 -1.959 RESID 689 (S): HA 4.417 4.417 4.576 -0.159 RESID 689 (S): C 174.495 174.495 174.789 -0.294 RESID 689 (S): CA 58.387 58.387 58.518 -0.131 RESID 689 (S): CB 63.281 63.281 64.445 -1.164 RESID 689 (S): H 7.709 7.709 7.933 -0.224 RESID 690 (H): N 120.253 120.253 122.411 -2.158 RESID 690 (H): HA 4.576 4.576 4.408 0.168 RESID 690 (H): C 173.913 173.913 175.039 -1.126 RESID 690 (H): CA 56.076 56.076 57.083 -1.007 RESID 690 (H): CB 31.853 31.853 30.448 1.405 RESID 690 (H): H 7.647 7.647 7.905 -0.258 RESID 691 (A): N 120.403 120.403 123.353 -2.950 RESID 691 (A): HA 4.278 4.278 4.536 -0.258 RESID 691 (A): C 179.503 179.503 177.141 2.362 RESID 691 (A): CA 51.718 51.718 51.542 0.176 RESID 691 (A): CB 20.269 20.269 20.261 0.008 RESID 691 (A): H 8.452 8.452 8.660 -0.208 RESID 692 (S): N 117.464 117.464 114.592 2.872 RESID 692 (S): HA 4.047 4.047 4.724 -0.677 RESID 692 (S): C 175.307 175.307 174.734 0.573 RESID 692 (S): CA 60.434 60.434 58.517 1.917 RESID 692 (S): CB 63.132 63.132 62.111 1.021 RESID 692 (S): H 9.002 9.002 8.547 0.455 RESID 693 (G): N 113.364 113.364 110.525 2.839 RESID 693 (G): C 174.739 174.739 172.548 2.191 RESID 693 (G): CA 44.850 44.850 45.948 -1.098 RESID 693 (G): H 9.873 9.873 8.416 1.457 RESID 694 (T): N 120.932 120.932 118.546 2.386 RESID 694 (T): HA 5.923 5.923 5.731 0.192 RESID 694 (T): C 173.253 173.253 173.289 -0.036 RESID 694 (T): CA 63.429 63.429 61.207 2.222 RESID 694 (T): CB 68.091 68.091 70.969 -2.878 RESID 694 (T): H 8.240 8.240 7.522 0.718 RESID 695 (Y): N 123.567 123.567 124.478 -0.911 RESID 695 (Y): HA 5.976 5.976 5.590 0.386 RESID 695 (Y): C 171.737 171.737 173.073 -1.336 RESID 695 (Y): CA 55.235 55.235 54.714 0.521 RESID 695 (Y): CB 44.289 44.289 41.581 2.708 RESID 695 (Y): H 8.765 8.765 8.680 0.085 RESID 696 (L): N 115.294 115.294 116.625 -1.331 RESID 696 (L): HA 5.103 5.103 5.026 0.077 RESID 696 (L): C 174.368 174.368 174.895 -0.527 RESID 696 (L): CA 53.832 53.832 54.436 -0.604 RESID 696 (L): CB 46.294 46.294 45.698 0.596 RESID 696 (L): H 9.008 9.008 8.817 0.191 RESID 697 (I): N 122.087 122.087 121.776 0.311 RESID 697 (I): HA 5.293 5.293 4.660 0.633 RESID 697 (I): C 173.625 173.625 175.295 -1.670 RESID 697 (I): CA 59.806 59.806 59.454 0.352 RESID 697 (I): CB 38.766 38.766 38.819 -0.053 RESID 697 (I): H 9.276 9.276 8.822 0.454 RESID 698 (R): N 123.307 123.307 124.624 -1.317 RESID 698 (R): HA 5.144 5.144 4.940 0.204 RESID 698 (R): C 173.789 173.789 174.535 -0.746 RESID 698 (R): CA 52.171 52.171 53.614 -1.443 RESID 698 (R): CB 33.426 33.426 33.630 -0.204 RESID 698 (R): H 9.032 9.032 8.749 0.283 RESID 699 (E): N 122.502 122.502 120.534 1.968 RESID 699 (E): HA 4.991 4.991 4.313 0.678 RESID 699 (E): C 175.788 175.788 174.901 0.887 RESID 699 (E): CA 54.839 54.839 54.261 0.578 RESID 699 (E): CB 32.923 32.923 33.706 -0.783 RESID 699 (E): H 8.453 8.453 8.541 -0.088 RESID 700 (R): N 125.039 125.039 119.829 5.210 RESID 700 (R): HA 4.654 4.654 4.856 -0.202 RESID 700 (R): H 8.844 8.844 7.817 1.027 RESID 701 (P): HA 4.215 4.215 4.428 -0.213 RESID 701 (P): C 176.485 176.485 175.568 0.917 RESID 701 (P): CA 64.030 64.030 63.212 0.818 RESID 701 (P): CB 31.450 31.450 31.221 0.229 RESID 702 (A): N 120.718 120.718 127.714 -6.996 RESID 702 (A): HA 4.243 4.243 4.534 -0.291 RESID 702 (A): C 176.924 176.924 177.080 -0.156 RESID 702 (A): CA 52.068 52.068 51.886 0.182 RESID 702 (A): CB 19.427 19.427 20.013 -0.586 RESID 702 (A): H 8.217 8.217 7.784 0.433 RESID 703 (E): N 118.107 118.107 119.768 -1.661 RESID 703 (E): HA 4.305 4.305 4.232 0.073 RESID 703 (E): C 176.308 176.308 176.800 -0.492 RESID 703 (E): H 7.638 7.638 8.823 -1.185 RESID 704 (A): N 122.161 122.161 120.334 1.827 RESID 704 (A): HA 4.135 4.135 4.416 -0.281 RESID 704 (A): C 178.439 178.439 177.221 1.218 RESID 704 (A): H 8.596 8.596 7.767 0.829 RESID 705 (E): HA 4.646 4.646 4.293 0.353 RESID 705 (E): C 175.340 175.340 175.222 0.118 RESID 705 (E): H 7.642 7.642 8.546 -0.904 RESID 706 (R): N 122.871 122.871 121.723 1.148 RESID 706 (R): HA 4.640 4.640 4.476 0.164 RESID 706 (R): C 175.645 175.645 174.127 1.518 RESID 706 (R): H 8.163 8.163 8.289 -0.126 RESID 707 (F): N 113.719 113.719 120.028 -6.309 RESID 707 (F): HA 5.784 5.784 4.905 0.879 RESID 707 (F): C 174.536 174.536 173.882 0.654 RESID 707 (F): H 8.370 8.370 7.589 0.781 RESID 708 (A): N 119.650 119.650 125.987 -6.337 RESID 708 (A): HA 5.120 5.120 5.570 -0.450 RESID 708 (A): C 175.964 175.964 175.354 0.610 RESID 708 (A): CA 51.013 51.013 50.403 0.610 RESID 708 (A): CB 21.880 21.880 23.189 -1.309 RESID 708 (A): H 8.868 8.868 8.747 0.121 RESID 709 (I): N 121.077 121.077 120.477 0.600 RESID 709 (I): HA 4.647 4.647 4.589 0.058 RESID 709 (I): C 175.049 175.049 174.656 0.393 RESID 709 (I): CA 60.499 60.499 60.661 -0.162 RESID 709 (I): CB 39.996 39.996 40.916 -0.920 RESID 709 (I): H 9.130 9.130 9.067 0.063 RESID 710 (S): N 125.122 125.122 122.594 2.528 RESID 710 (S): HA 5.454 5.454 5.442 0.012 RESID 710 (S): C 172.024 172.024 172.911 -0.887 RESID 710 (S): CA 57.614 57.614 56.655 0.959 RESID 710 (S): CB 64.989 64.989 64.767 0.222 RESID 710 (S): H 9.204 9.204 8.527 0.677 RESID 711 (I): N 121.512 121.512 125.007 -3.495 RESID 711 (I): HA 5.139 5.139 5.068 0.071 RESID 711 (I): C 173.093 173.093 173.437 -0.344 RESID 711 (I): CA 57.633 57.633 59.186 -1.553 RESID 711 (I): CB 42.823 42.823 43.029 -0.206 RESID 711 (I): H 8.825 8.825 8.047 0.778 RESID 712 (K): N 128.814 128.814 124.414 4.400 RESID 712 (K): HA 4.755 4.755 4.778 -0.023 RESID 712 (K): C 174.850 174.850 174.988 -0.138 RESID 712 (K): CA 54.245 54.245 54.829 -0.584 RESID 712 (K): CB 33.334 33.334 33.337 -0.003 RESID 712 (K): H 8.863 8.863 8.496 0.367 RESID 713 (F): N 130.119 130.119 125.041 5.078 RESID 713 (F): HA 4.868 4.868 4.687 0.181 RESID 713 (F): C 174.223 174.223 174.185 0.038 RESID 713 (F): CA 58.149 58.149 57.535 0.614 RESID 713 (F): CB 41.602 41.602 43.418 -1.816 RESID 713 (F): H 9.373 9.373 8.408 0.965 RESID 714 (N): N 125.766 125.766 122.033 3.733 RESID 714 (N): HA 3.898 3.898 4.166 -0.268 RESID 714 (N): C 173.945 173.945 173.992 -0.047 RESID 714 (N): CA 55.006 55.006 54.302 0.704 RESID 714 (N): CB 35.962 35.962 37.158 -1.196 RESID 714 (N): H 8.364 8.364 8.159 0.205 RESID 715 (D): N 117.708 117.708 113.535 4.173 RESID 715 (D): HA 4.551 4.551 4.193 0.358 RESID 715 (D): C 174.766 174.766 175.047 -0.281 RESID 715 (D): CA 55.045 55.045 55.584 -0.539 RESID 715 (D): CB 40.577 40.577 40.262 0.315 RESID 715 (D): H 8.536 8.536 8.468 0.068 RESID 716 (E): N 118.715 118.715 116.920 1.795 RESID 716 (E): HA 4.665 4.665 4.597 0.068 RESID 716 (E): C 173.786 173.786 174.394 -0.608 RESID 716 (E): CA 54.942 54.942 55.188 -0.246 RESID 716 (E): CB 34.163 34.163 33.942 0.221 RESID 716 (E): H 7.873 7.873 7.746 0.127 RESID 717 (V): N 120.798 120.798 123.143 -2.345 RESID 717 (V): HA 4.373 4.373 4.577 -0.204 RESID 717 (V): C 175.325 175.325 175.692 -0.367 RESID 717 (V): CA 61.939 61.939 60.633 1.306 RESID 717 (V): CB 32.017 32.017 30.423 1.594 RESID 717 (V): H 8.473 8.473 8.525 -0.052 RESID 718 (K): N 127.136 127.136 126.886 0.250 RESID 718 (K): HA 4.431 4.431 4.393 0.038 RESID 718 (K): C 174.439 174.439 174.955 -0.516 RESID 718 (K): CA 52.809 52.809 54.376 -1.567 RESID 718 (K): CB 33.105 33.105 34.427 -1.322 RESID 718 (K): H 8.903 8.903 7.735 1.168 RESID 719 (H): N 119.956 119.956 119.666 0.290 RESID 719 (H): HA 5.223 5.223 4.960 0.263 RESID 719 (H): C 175.173 175.173 174.876 0.297 RESID 719 (H): CA 55.160 55.160 54.875 0.285 RESID 719 (H): CB 32.882 32.882 29.103 3.779 RESID 719 (H): H 8.422 8.422 8.466 -0.044 RESID 720 (I): N 126.629 126.629 124.894 1.735 RESID 720 (I): HA 4.136 4.136 4.018 0.118 RESID 720 (I): C 175.372 175.372 175.745 -0.373 RESID 720 (I): CA 59.976 59.976 62.296 -2.320 RESID 720 (I): CB 41.028 41.028 38.770 2.258 RESID 720 (I): H 9.646 9.646 8.657 0.989 RESID 721 (K): N 127.276 127.276 127.562 -0.286 RESID 721 (K): HA 4.227 4.227 4.828 -0.601 RESID 721 (K): C 174.877 174.877 175.905 -1.028 RESID 721 (K): CA 57.540 57.540 55.116 2.424 RESID 721 (K): CB 33.049 33.049 33.715 -0.666 RESID 721 (K): H 8.741 8.741 8.429 0.312 RESID 722 (V): N 123.343 123.343 125.071 -1.728 RESID 722 (V): HA 4.173 4.173 4.223 -0.050 RESID 722 (V): C 174.522 174.522 174.665 -0.143 RESID 722 (V): CA 61.495 61.495 61.594 -0.099 RESID 722 (V): CB 30.392 30.392 33.186 -2.794 RESID 722 (V): H 8.166 8.166 8.946 -0.780 RESID 723 (V): N 127.934 127.934 124.668 3.266 RESID 723 (V): HA 4.146 4.146 4.463 -0.317 RESID 723 (V): C 174.212 174.212 174.299 -0.087 RESID 723 (V): CA 61.751 61.751 61.435 0.316 RESID 723 (V): CB 33.279 33.279 35.326 -2.047 RESID 723 (V): H 8.469 8.469 8.056 0.413 RESID 724 (E): N 125.632 125.632 127.927 -2.295 RESID 724 (E): HA 5.156 5.156 5.240 -0.084 RESID 724 (E): C 175.573 175.573 175.369 0.204 RESID 724 (E): CA 54.557 54.557 55.348 -0.791 RESID 724 (E): CB 32.441 32.441 30.862 1.579 RESID 724 (E): H 8.518 8.518 8.823 -0.305 RESID 725 (K): N 125.857 125.857 123.880 1.977 RESID 725 (K): HA 4.452 4.452 4.568 -0.116 RESID 725 (K): C 175.624 175.624 175.366 0.258 RESID 725 (K): CA 56.254 56.254 55.549 0.705 RESID 725 (K): CB 35.041 35.041 35.215 -0.174 RESID 725 (K): H 8.671 8.671 8.362 0.309 RESID 726 (D): N 127.302 127.302 122.964 4.338 RESID 726 (D): HA 4.191 4.191 4.408 -0.217 RESID 726 (D): C 174.291 174.291 175.254 -0.963 RESID 726 (D): CA 56.022 56.022 55.407 0.615 RESID 726 (D): CB 39.391 39.391 39.419 -0.028 RESID 726 (D): H 9.485 9.485 8.928 0.557 RESID 727 (N): N 110.250 110.250 110.631 -0.381 RESID 727 (N): HA 4.223 4.223 4.275 -0.052 RESID 727 (N): C 173.825 173.825 173.679 0.146 RESID 727 (N): CA 54.672 54.672 54.646 0.026 RESID 727 (N): CB 37.344 37.344 37.509 -0.165 RESID 727 (N): H 8.344 8.344 8.687 -0.343 RESID 728 (W): N 119.098 119.098 116.449 2.649 RESID 728 (W): HA 5.316 5.316 4.827 0.489 RESID 728 (W): C 174.989 174.989 174.372 0.617 RESID 728 (W): CA 56.712 56.712 56.528 0.184 RESID 728 (W): CB 33.343 33.343 32.810 0.533 RESID 728 (W): H 8.050 8.050 7.728 0.322 RESID 729 (I): N 121.706 121.706 121.140 0.566 RESID 729 (I): HA 5.512 5.512 5.323 0.189 RESID 729 (I): C 175.265 175.265 173.743 1.522 RESID 729 (I): CA 58.794 58.794 59.304 -0.510 RESID 729 (I): CB 41.091 41.091 41.514 -0.423 RESID 729 (I): H 9.298 9.298 9.297 0.001 RESID 730 (H): N 121.063 121.063 124.015 -2.952 RESID 730 (H): HA 5.151 5.151 5.099 0.052 RESID 730 (H): C 173.774 173.774 174.030 -0.256 RESID 730 (H): CA 56.519 56.519 54.823 1.696 RESID 730 (H): CB 32.509 32.509 31.083 1.426 RESID 730 (H): H 9.024 9.024 8.982 0.042 RESID 731 (I): N 112.363 112.363 116.099 -3.736 RESID 731 (I): HA 4.896 4.896 4.604 0.292 RESID 731 (I): CA 62.302 62.302 60.627 1.675 RESID 731 (I): CB 39.387 39.387 38.424 0.963 RESID 731 (I): H 9.425 9.425 8.851 0.574 RESID 732 (T): N 117.292 117.292 114.330 2.962 RESID 732 (T): HA 4.679 4.679 4.308 0.371 RESID 732 (T): C 173.467 173.467 173.571 -0.104 RESID 732 (T): CA 59.795 59.795 61.482 -1.687 RESID 732 (T): CB 69.896 69.896 70.603 -0.707 RESID 732 (T): H 8.421 8.421 7.482 0.939 RESID 733 (E): N 123.689 123.689 122.082 1.607 RESID 733 (E): HA 2.974 2.974 4.270 -1.296 RESID 733 (E): C 175.819 175.819 175.520 0.299 RESID 733 (E): CA 58.898 58.898 56.589 2.309 RESID 733 (E): CB 28.991 28.991 28.922 0.068 RESID 733 (E): H 8.615 8.615 8.592 0.023 RESID 734 (A): N 117.705 117.705 121.817 -4.112 RESID 734 (A): HA 3.912 3.912 4.281 -0.369 RESID 734 (A): C 177.024 177.024 177.050 -0.026 RESID 734 (A): CA 53.262 53.262 52.718 0.544 RESID 734 (A): CB 19.797 19.797 20.254 -0.457 RESID 734 (A): H 7.654 7.654 7.746 -0.092 RESID 735 (K): N 119.239 119.239 119.619 -0.380 RESID 735 (K): HA 4.091 4.091 4.316 -0.225 RESID 735 (K): C 172.048 172.048 174.476 -2.428 RESID 735 (K): CA 54.373 54.373 55.556 -1.183 RESID 735 (K): CB 33.343 33.343 34.466 -1.123 RESID 735 (K): H 7.214 7.214 7.967 -0.753 RESID 736 (K): N 123.194 123.194 122.097 1.097 RESID 736 (K): HA 4.737 4.737 4.537 0.200 RESID 736 (K): C 174.901 174.901 174.895 0.006 RESID 736 (K): CA 54.703 54.703 55.068 -0.365 RESID 736 (K): CB 35.093 35.093 33.982 1.111 RESID 736 (K): H 7.850 7.850 7.820 0.030 RESID 737 (F): N 117.645 117.645 120.522 -2.877 RESID 737 (F): HA 4.926 4.926 4.968 -0.042 RESID 737 (F): C 175.500 175.500 175.754 -0.254 RESID 737 (F): CA 56.913 56.913 57.463 -0.550 RESID 737 (F): CB 43.468 43.468 43.085 0.383 RESID 737 (F): H 9.079 9.079 8.728 0.351 RESID 738 (D): N 119.264 119.264 119.094 0.170 RESID 738 (D): HA 4.717 4.717 3.816 0.901 RESID 738 (D): C 176.014 176.014 176.155 -0.141 RESID 738 (D): CA 55.645 55.645 55.418 0.227 RESID 738 (D): CB 41.720 41.720 40.938 0.782 RESID 738 (D): H 9.332 9.332 8.901 0.431 RESID 739 (S): N 108.541 108.541 113.485 -4.944 RESID 739 (S): HA 4.649 4.649 4.713 -0.064 RESID 739 (S): C 173.719 173.719 174.980 -1.261 RESID 739 (S): CA 57.148 57.148 55.843 1.305 RESID 739 (S): CB 66.475 66.475 66.114 0.361 RESID 739 (S): H 7.379 7.379 7.349 0.030 RESID 740 (L): N 122.926 122.926 125.535 -2.609 RESID 740 (L): HA 3.756 3.756 4.047 -0.291 RESID 740 (L): C 177.267 177.267 178.142 -0.875 RESID 740 (L): CA 57.834 57.834 58.295 -0.461 RESID 740 (L): CB 40.583 40.583 42.294 -1.711 RESID 740 (L): H 8.939 8.939 9.090 -0.151 RESID 741 (L): N 116.722 116.722 118.781 -2.059 RESID 741 (L): HA 3.775 3.775 3.823 -0.048 RESID 741 (L): C 177.528 177.528 178.161 -0.633 RESID 741 (L): CA 58.139 58.139 58.764 -0.625 RESID 741 (L): CB 41.677 41.677 40.968 0.709 RESID 741 (L): H 7.814 7.814 8.515 -0.701 RESID 742 (E): N 116.747 116.747 118.955 -2.208 RESID 742 (E): HA 3.867 3.867 3.969 -0.102 RESID 742 (E): C 178.282 178.282 178.717 -0.435 RESID 742 (E): CA 59.139 59.139 59.588 -0.449 RESID 742 (E): CB 30.433 30.433 29.324 1.109 RESID 742 (E): H 7.541 7.541 7.664 -0.123 RESID 743 (L): N 122.157 122.157 120.763 1.394 RESID 743 (L): HA 1.963 1.963 1.984 -0.021 RESID 743 (L): C 177.315 177.315 178.091 -0.776 RESID 743 (L): CA 58.739 58.739 57.332 1.407 RESID 743 (L): CB 41.715 41.715 41.805 -0.090 RESID 743 (L): H 7.076 7.076 7.234 -0.158 RESID 744 (V): N 119.754 119.754 118.110 1.644 RESID 744 (V): HA 2.790 2.790 3.314 -0.524 RESID 744 (V): C 177.621 177.621 178.228 -0.607 RESID 744 (V): CA 66.844 66.844 66.485 0.359 RESID 744 (V): CB 30.965 30.965 31.145 -0.180 RESID 744 (V): H 8.116 8.116 8.082 0.034 RESID 745 (E): N 116.169 116.169 117.682 -1.513 RESID 745 (E): HA 3.715 3.715 3.844 -0.129 RESID 745 (E): C 179.560 179.560 178.480 1.080 RESID 745 (E): CA 59.322 59.322 58.860 0.462 RESID 745 (E): CB 29.086 29.086 29.588 -0.502 RESID 745 (E): H 8.168 8.168 7.793 0.375 RESID 746 (Y): N 120.022 120.022 120.233 -0.211 RESID 746 (Y): HA 4.093 4.093 4.169 -0.076 RESID 746 (Y): C 180.010 180.010 177.515 2.495 RESID 746 (Y): CA 62.594 62.594 61.394 1.200 RESID 746 (Y): CB 38.828 38.828 39.237 -0.409 RESID 746 (Y): H 7.774 7.774 7.151 0.623 RESID 747 (Y): N 118.480 118.480 116.844 1.636 RESID 747 (Y): HA 5.055 5.055 4.563 0.492 RESID 747 (Y): C 175.796 175.796 176.232 -0.436 RESID 747 (Y): CA 61.137 61.137 56.097 5.040 RESID 747 (Y): CB 36.930 36.930 37.081 -0.151 RESID 747 (Y): H 7.782 7.782 8.039 -0.257 RESID 748 (Q): N 118.696 118.696 117.699 0.997 RESID 748 (Q): HA 4.389 4.389 3.544 0.845 RESID 748 (Q): C 177.777 177.777 176.216 1.561 RESID 748 (Q): CA 57.717 57.717 57.828 -0.111 RESID 748 (Q): CB 28.520 28.520 27.825 0.695 RESID 748 (Q): H 7.838 7.838 7.515 0.323 RESID 749 (C): N 111.118 111.118 117.049 -5.931 RESID 749 (C): HA 4.602 4.602 4.336 0.266 RESID 749 (C): C 172.887 172.887 174.679 -1.792 RESID 749 (C): CA 57.434 57.434 59.438 -2.004 RESID 749 (C): CB 29.266 29.266 29.085 0.181 RESID 749 (C): H 7.145 7.145 7.404 -0.259 RESID 750 (H): N 120.227 120.227 118.071 2.156 RESID 750 (H): HA 4.332 4.332 4.612 -0.280 RESID 750 (H): C 171.842 171.842 174.164 -2.322 RESID 750 (H): CA 55.077 55.077 53.822 1.254 RESID 750 (H): CB 29.376 29.376 31.983 -2.607 RESID 750 (H): H 7.470 7.470 7.203 0.267 RESID 751 (S): N 113.120 113.120 115.484 -2.364 RESID 751 (S): HA 3.782 3.782 4.269 -0.487 RESID 751 (S): C 176.653 176.653 175.656 0.997 RESID 751 (S): CA 57.812 57.812 58.815 -1.003 RESID 751 (S): CB 62.783 62.783 63.854 -1.071 RESID 751 (S): H 8.404 8.404 8.682 -0.278 RESID 752 (L): N 127.293 127.293 122.794 4.499 RESID 752 (L): HA 4.069 4.069 4.913 -0.844 RESID 752 (L): C 177.524 177.524 176.849 0.675 RESID 752 (L): CA 57.396 57.396 55.047 2.349 RESID 752 (L): CB 42.487 42.487 40.910 1.577 RESID 752 (L): H 8.553 8.553 8.286 0.267 RESID 753 (K): N 122.249 122.249 117.476 4.773 RESID 753 (K): HA 4.328 4.328 4.304 0.024 RESID 753 (K): C 176.426 176.426 176.937 -0.511 RESID 753 (K): CA 57.554 57.554 57.890 -0.336 RESID 753 (K): CB 32.174 32.174 31.621 0.553 RESID 753 (K): H 8.303 8.303 8.095 0.208 RESID 754 (E): N 115.401 115.401 117.806 -2.405 RESID 754 (E): HA 4.085 4.085 4.084 0.001 RESID 754 (E): C 176.838 176.838 177.185 -0.347 RESID 754 (E): CA 58.097 58.097 58.400 -0.303 RESID 754 (E): CB 29.500 29.500 29.596 -0.096 RESID 754 (E): H 7.188 7.188 8.569 -1.381 RESID 755 (S): N 113.852 113.852 112.228 1.624 RESID 755 (S): HA 4.402 4.402 4.388 0.014 RESID 755 (S): C 172.067 172.067 173.957 -1.890 RESID 755 (S): CA 59.448 59.448 59.466 -0.018 RESID 755 (S): CB 65.680 65.680 64.918 0.761 RESID 755 (S): H 7.838 7.838 7.602 0.236 RESID 756 (F): N 121.742 121.742 121.485 0.257 RESID 756 (F): HA 4.570 4.570 4.792 -0.222 RESID 756 (F): C 174.941 174.941 176.020 -1.079 RESID 756 (F): CA 56.748 56.748 56.957 -0.209 RESID 756 (F): CB 40.281 40.281 40.168 0.113 RESID 756 (F): H 8.223 8.223 7.936 0.287 RESID 757 (K): N 122.713 122.713 125.062 -2.349 RESID 757 (K): HA 4.071 4.071 3.974 0.097 RESID 757 (K): C 176.793 176.793 177.986 -1.193 RESID 757 (K): CA 59.157 59.157 60.239 -1.082 RESID 757 (K): CB 32.333 32.333 32.376 -0.043 RESID 757 (K): H 8.388 8.388 8.578 -0.190 RESID 758 (Q): N 114.972 114.972 117.300 -2.328 RESID 758 (Q): HA 4.161 4.161 4.171 -0.010 RESID 758 (Q): C 175.591 175.591 177.747 -2.156 RESID 758 (Q): CA 56.469 56.469 58.420 -1.951 RESID 758 (Q): CB 27.987 27.987 28.552 -0.565 RESID 758 (Q): H 8.662 8.662 8.463 0.199 RESID 759 (L): N 124.472 124.472 121.565 2.907 RESID 759 (L): HA 3.679 3.679 4.645 -0.966 RESID 759 (L): C 173.228 173.228 174.910 -1.682 RESID 759 (L): CA 52.325 52.325 53.080 -0.755 RESID 759 (L): CB 41.512 41.512 41.601 -0.089 RESID 759 (L): H 7.884 7.884 7.374 0.510 RESID 760 (D): N 119.321 119.321 119.899 -0.578 RESID 760 (D): HA 4.485 4.485 4.588 -0.103 RESID 760 (D): C 173.467 173.467 175.675 -2.208 RESID 760 (D): CA 52.125 52.125 53.571 -1.446 RESID 760 (D): CB 39.028 39.028 39.275 -0.247 RESID 760 (D): H 6.594 6.594 7.799 -1.205 RESID 761 (T): N 117.213 117.213 114.745 2.468 RESID 761 (T): HA 4.643 4.643 4.224 0.419 RESID 761 (T): C 172.158 172.158 172.477 -0.319 RESID 761 (T): CA 60.197 60.197 60.440 -0.243 RESID 761 (T): CB 69.046 69.046 70.038 -0.992 RESID 761 (T): H 7.637 7.637 7.497 0.140 RESID 762 (T): N 114.193 114.193 115.121 -0.928 RESID 762 (T): HA 4.569 4.569 4.225 0.344 RESID 762 (T): C 175.698 175.698 173.718 1.980 RESID 762 (T): CA 60.808 60.808 59.289 1.519 RESID 762 (T): CB 70.636 70.636 71.281 -0.645 RESID 762 (T): H 7.284 7.284 7.789 -0.505 RESID 763 (L): N 117.473 117.473 122.313 -4.840 RESID 763 (L): HA 3.463 3.463 3.565 -0.102 RESID 763 (L): C 174.348 174.348 176.205 -1.857 RESID 763 (L): CA 53.982 53.982 55.288 -1.306 RESID 763 (L): CB 35.683 35.683 39.454 -3.771 RESID 763 (L): H 8.093 8.093 8.139 -0.045 RESID 764 (K): N 127.491 127.491 122.765 4.726 RESID 764 (K): HA 3.958 3.958 4.194 -0.236 RESID 764 (K): C 176.734 176.734 176.268 0.466 RESID 764 (K): CA 59.696 59.696 56.714 2.982 RESID 764 (K): CB 35.167 35.167 33.775 1.392 RESID 764 (K): H 7.118 7.118 7.973 -0.855 RESID 765 (Y): N 115.804 115.804 117.465 -1.661 RESID 765 (Y): HA 5.464 5.464 4.917 0.547 RESID 765 (Y): C 172.048 172.048 172.744 -0.696 RESID 765 (Y): CA 52.519 52.519 54.881 -2.362 RESID 765 (Y): CB 40.376 40.376 38.530 1.846 RESID 765 (Y): H 7.848 7.848 7.633 0.215 RESID 766 (P): HA 3.626 3.626 4.343 -0.717 RESID 766 (P): C 180.469 180.469 176.068 4.401 RESID 767 (Y): N 122.791 122.791 114.326 8.465 RESID 767 (Y): HA 3.784 3.784 4.471 -0.687 RESID 767 (Y): C 174.575 174.575 177.100 -2.525 RESID 767 (Y): CA 60.986 60.986 57.435 3.551 RESID 767 (Y): CB 37.626 37.626 37.546 0.080 RESID 767 (Y): H 8.306 8.306 8.450 -0.144 RESID 768 (K): N 118.817 118.817 122.083 -3.266 RESID 768 (K): HA 3.903 3.903 3.917 -0.014 RESID 768 (K): C 176.259 176.259 176.443 -0.184 RESID 768 (K): CA 56.595 56.595 58.866 -2.271 RESID 768 (K): CB 32.605 32.605 32.364 0.241 RESID 768 (K): H 6.785 6.785 8.224 -1.439 RESID 769 (S): N 114.539 114.539 110.446 4.093 RESID 769 (S): HA 4.317 4.317 4.498 -0.181 RESID 769 (S): C 174.092 174.092 173.771 0.321 RESID 769 (S): CA 58.647 58.647 58.818 -0.171 RESID 769 (S): CB 63.883 63.883 64.587 -0.704 RESID 769 (S): H 7.765 7.765 8.157 -0.392 RESID 770 (R): N 122.458 122.458 121.615 0.843 RESID 770 (R): HA 4.322 4.322 4.284 0.038 RESID 770 (R): C 175.130 175.130 174.936 0.194 RESID 770 (R): CA 55.664 55.664 56.506 -0.842 RESID 770 (R): CB 30.880 30.880 29.157 1.723 RESID 770 (R): H 8.082 8.082 8.208 -0.126 N HA C CA CB H RESID 662 (P): ----- -0.199 1.313 0.462 -0.952 ----- RESID 663 (S): 1.275 -0.303 1.032 0.484 -0.519 0.145 RESID 664 (R): 1.050 -0.155 0.793 0.140 0.315 0.080 RESID 665 (E): 2.485 -0.297 0.950 -0.011 -1.370 0.370 RESID 666 (I): 1.266 -0.610 -1.187 0.110 -1.525 -0.274 RESID 667 (D): -1.391 -0.257 0.710 -1.412 1.170 -0.744 RESID 668 (Y): 5.141 -0.185 -0.931 1.132 -1.454 0.647 RESID 669 (T): -1.004 0.452 -0.053 0.917 0.296 0.176 RESID 670 (A): -2.519 0.009 -0.141 -0.570 0.645 0.083 RESID 671 (Y): 0.625 0.109 1.244 0.172 -0.805 0.394 RESID 672 (P): ----- -0.150 -1.645 0.559 -0.380 ----- RESID 673 (W): -3.916 -0.351 1.438 -1.843 3.469 -1.117 RESID 674 (F): 0.336 0.169 0.689 2.522 -1.997 -0.069 RESID 675 (A): 2.234 -0.052 0.053 -0.203 1.404 0.672 RESID 676 (G): ----- ----- 0.480 2.091 ----- ----- RESID 677 (N): 1.493 -0.039 0.312 -0.278 -1.043 0.156 RESID 678 (M): 0.469 -0.486 -0.008 1.709 -0.295 -0.533 RESID 679 (E): 1.916 -0.214 1.228 -0.038 0.304 -0.060 RESID 680 (R): 4.195 -0.613 -1.191 1.012 -0.024 0.341 RESID 681 (Q): -0.278 -0.086 -0.115 0.508 0.023 0.411 RESID 682 (Q): 0.460 -0.045 0.041 -0.448 -0.509 -0.267 RESID 683 (T): 0.483 -0.361 ----- 0.770 -0.281 -0.198 RESID 684 (D): 1.764 -0.315 0.733 1.179 -1.151 0.256 RESID 685 (N): -0.844 -0.194 -0.010 0.268 -0.438 -0.063 RESID 686 (L): 0.698 -0.089 1.076 -0.013 0.541 -0.193 RESID 687 (L): -0.779 -0.516 1.178 1.515 1.772 0.551 RESID 688 (K): 0.853 -0.498 0.027 2.274 -0.077 0.050 RESID 689 (S): -1.959 -0.159 -0.294 -0.131 -1.164 -0.224 RESID 690 (H): -2.158 0.168 -1.126 -1.007 1.405 -0.258 RESID 691 (A): -2.950 -0.258 2.362 0.176 0.008 -0.208 RESID 692 (S): 2.872 -0.677 0.573 1.917 1.021 0.455 RESID 693 (G): 2.839 ----- 2.191 -1.098 ----- 1.457 RESID 694 (T): 2.386 0.192 -0.036 2.222 -2.878 0.718 RESID 695 (Y): -0.911 0.386 -1.336 0.521 2.708 0.085 RESID 696 (L): -1.331 0.077 -0.527 -0.604 0.596 0.191 RESID 697 (I): 0.311 0.633 -1.670 0.352 -0.053 0.454 RESID 698 (R): -1.317 0.204 -0.746 -1.443 -0.204 0.283 RESID 699 (E): 1.968 0.678 0.887 0.578 -0.783 -0.088 RESID 700 (R): 5.210 -0.202 ----- ----- ----- 1.027 RESID 701 (P): ----- -0.213 0.917 0.818 0.229 ----- RESID 702 (A): -6.996 -0.291 -0.156 0.182 -0.586 0.433 RESID 703 (E): -1.661 0.073 -0.492 ----- ----- -1.185 RESID 704 (A): 1.827 -0.281 1.218 ----- ----- 0.829 RESID 705 (E): ----- 0.353 0.118 ----- ----- -0.904 RESID 706 (R): 1.148 0.164 1.518 ----- ----- -0.126 RESID 707 (F): -6.309 0.879 0.654 ----- ----- 0.781 RESID 708 (A): -6.337 -0.450 0.610 0.610 -1.309 0.121 RESID 709 (I): 0.600 0.058 0.393 -0.162 -0.920 0.063 RESID 710 (S): 2.528 0.012 -0.887 0.959 0.222 0.677 RESID 711 (I): -3.495 0.071 -0.344 -1.553 -0.206 0.778 RESID 712 (K): 4.400 -0.023 -0.138 -0.584 -0.003 0.367 RESID 713 (F): 5.078 0.181 0.038 0.614 -1.816 0.965 RESID 714 (N): 3.733 -0.268 -0.047 0.704 -1.196 0.205 RESID 715 (D): 4.173 0.358 -0.281 -0.539 0.315 0.068 RESID 716 (E): 1.795 0.068 -0.608 -0.246 0.221 0.127 RESID 717 (V): -2.345 -0.204 -0.367 1.306 1.594 -0.052 RESID 718 (K): 0.250 0.038 -0.516 -1.567 -1.322 1.168 RESID 719 (H): 0.290 0.263 0.297 0.285 3.779 -0.044 RESID 720 (I): 1.735 0.118 -0.373 -2.320 2.258 0.989 RESID 721 (K): -0.286 -0.601 -1.028 2.424 -0.666 0.312 RESID 722 (V): -1.728 -0.050 -0.143 -0.099 -2.794 -0.780 RESID 723 (V): 3.266 -0.317 -0.087 0.316 -2.047 0.413 RESID 724 (E): -2.295 -0.084 0.204 -0.791 1.579 -0.305 RESID 725 (K): 1.977 -0.116 0.258 0.705 -0.174 0.309 RESID 726 (D): 4.338 -0.217 -0.963 0.615 -0.028 0.557 RESID 727 (N): -0.381 -0.052 0.146 0.026 -0.165 -0.343 RESID 728 (W): 2.649 0.489 0.617 0.184 0.533 0.322 RESID 729 (I): 0.566 0.189 1.522 -0.510 -0.423 0.001 RESID 730 (H): -2.952 0.052 -0.256 1.696 1.426 0.042 RESID 731 (I): -3.736 0.292 ----- 1.675 0.963 0.574 RESID 732 (T): 2.962 0.371 -0.104 -1.687 -0.707 0.939 RESID 733 (E): 1.607 -1.296 0.299 2.309 0.068 0.023 RESID 734 (A): -4.112 -0.369 -0.026 0.544 -0.457 -0.092 RESID 735 (K): -0.380 -0.225 -2.428 -1.183 -1.123 -0.753 RESID 736 (K): 1.097 0.200 0.006 -0.365 1.111 0.030 RESID 737 (F): -2.877 -0.042 -0.254 -0.550 0.383 0.351 RESID 738 (D): 0.170 0.901 -0.141 0.227 0.782 0.431 RESID 739 (S): -4.944 -0.064 -1.261 1.305 0.361 0.030 RESID 740 (L): -2.609 -0.291 -0.875 -0.461 -1.711 -0.151 RESID 741 (L): -2.059 -0.048 -0.633 -0.625 0.709 -0.701 RESID 742 (E): -2.208 -0.102 -0.435 -0.449 1.109 -0.123 RESID 743 (L): 1.394 -0.021 -0.776 1.407 -0.090 -0.158 RESID 744 (V): 1.644 -0.524 -0.607 0.359 -0.180 0.034 RESID 745 (E): -1.513 -0.129 1.080 0.462 -0.502 0.375 RESID 746 (Y): -0.211 -0.076 2.495 1.200 -0.409 0.623 RESID 747 (Y): 1.636 0.492 -0.436 5.040 -0.151 -0.257 RESID 748 (Q): 0.997 0.845 1.561 -0.111 0.695 0.323 RESID 749 (C): -5.931 0.266 -1.792 -2.004 0.181 -0.259 RESID 750 (H): 2.156 -0.280 -2.322 1.254 -2.607 0.267 RESID 751 (S): -2.364 -0.487 0.997 -1.003 -1.071 -0.278 RESID 752 (L): 4.499 -0.844 0.675 2.349 1.577 0.267 RESID 753 (K): 4.773 0.024 -0.511 -0.336 0.553 0.208 RESID 754 (E): -2.405 0.001 -0.347 -0.303 -0.096 -1.381 RESID 755 (S): 1.624 0.014 -1.890 -0.018 0.761 0.236 RESID 756 (F): 0.257 -0.222 -1.079 -0.209 0.113 0.287 RESID 757 (K): -2.349 0.097 -1.193 -1.082 -0.043 -0.190 RESID 758 (Q): -2.328 -0.010 -2.156 -1.951 -0.565 0.199 RESID 759 (L): 2.907 -0.966 -1.682 -0.755 -0.089 0.510 RESID 760 (D): -0.578 -0.103 -2.208 -1.446 -0.247 -1.205 RESID 761 (T): 2.468 0.419 -0.319 -0.243 -0.992 0.140 RESID 762 (T): -0.928 0.344 1.980 1.519 -0.645 -0.505 RESID 763 (L): -4.840 -0.102 -1.857 -1.306 -3.771 -0.045 RESID 764 (K): 4.726 -0.236 0.466 2.982 1.392 -0.855 RESID 765 (Y): -1.661 0.547 -0.696 -2.362 1.846 0.215 RESID 766 (P): ----- -0.717 4.401 ----- ----- ----- RESID 767 (Y): 8.465 -0.687 -2.525 3.551 0.080 -0.144 RESID 768 (K): -3.266 -0.014 -0.184 -2.271 0.241 -1.439 RESID 769 (S): 4.093 -0.181 0.321 -0.171 -0.704 -0.392 RESID 770 (R): 0.843 0.038 0.194 -0.842 1.723 -0.126 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 104 Average Difference: -0.210 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 112 Average Difference: 0.067 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 106 Average Difference: 0.039 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 103 Average Difference: -0.204 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 101 Average Difference: 0.060 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 105 Average Difference: -0.069 +/- 0.527 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.152 1.394 RESID 660 (R): HA 4.576 4.576 4.784 -0.208 RESID 660 (R): CA 53.850 53.850 54.006 -0.156 RESID 660 (R): CB 30.347 30.347 30.932 -0.585 RESID 660 (R): H 8.258 8.258 8.460 -0.202 RESID 662 (P): HA 4.356 4.356 4.426 -0.070 RESID 662 (P): C 177.047 177.047 176.315 0.732 RESID 662 (P): CA 63.221 63.221 62.751 0.470 RESID 662 (P): CB 31.975 31.975 30.715 1.260 RESID 663 (S): N 116.108 116.108 119.316 -3.208 RESID 663 (S): HA 4.335 4.335 4.710 -0.375 RESID 663 (S): C 174.708 174.708 173.926 0.782 RESID 663 (S): CA 58.639 58.639 57.464 1.175 RESID 663 (S): CB 63.849 63.849 65.099 -1.250 RESID 663 (S): H 8.385 8.385 7.890 0.495 RESID 664 (R): N 122.132 122.132 120.407 1.725 RESID 664 (R): HA 4.319 4.319 4.570 -0.251 RESID 664 (R): C 175.951 175.951 175.045 0.906 RESID 664 (R): CA 55.931 55.931 55.578 0.353 RESID 664 (R): CB 30.832 30.832 30.946 -0.114 RESID 664 (R): H 8.347 8.347 8.531 -0.184 RESID 665 (E): N 122.268 122.268 120.172 2.096 RESID 665 (E): HA 4.262 4.262 3.934 0.328 RESID 665 (E): C 175.809 175.809 175.318 0.491 RESID 665 (E): CA 56.170 56.170 56.467 -0.297 RESID 665 (E): CB 29.908 29.908 29.195 0.713 RESID 665 (E): H 8.336 8.336 8.583 -0.247 RESID 666 (I): N 123.984 123.984 122.902 1.082 RESID 666 (I): HA 3.780 3.780 4.061 -0.281 RESID 666 (I): C 174.325 174.325 175.940 -1.615 RESID 666 (I): CA 60.809 60.809 61.749 -0.940 RESID 666 (I): CB 39.233 39.233 37.901 1.332 RESID 666 (I): H 7.920 7.920 8.112 -0.192 RESID 667 (D): N 124.228 124.228 127.143 -2.915 RESID 667 (D): HA 4.568 4.568 4.620 -0.052 RESID 667 (D): C 177.001 177.001 176.138 0.863 RESID 667 (D): CA 51.991 51.991 52.766 -0.775 RESID 667 (D): CB 40.310 40.310 40.822 -0.512 RESID 667 (D): H 8.072 8.072 8.520 -0.448 RESID 668 (Y): N 125.329 125.329 120.527 4.802 RESID 668 (Y): HA 4.128 4.128 4.074 0.054 RESID 668 (Y): C 175.901 175.901 176.961 -1.060 RESID 668 (Y): CA 60.557 60.557 59.750 0.807 RESID 668 (Y): CB 36.166 36.166 37.260 -1.094 RESID 668 (Y): H 8.493 8.493 8.100 0.393 RESID 669 (T): N 108.533 108.533 110.815 -2.282 RESID 669 (T): HA 4.082 4.082 3.551 0.531 RESID 669 (T): C 175.170 175.170 175.161 0.009 RESID 669 (T): CA 64.701 64.701 64.099 0.602 RESID 669 (T): CB 68.924 68.924 68.079 0.845 RESID 669 (T): H 7.948 7.948 7.570 0.378 RESID 670 (A): N 121.252 121.252 122.554 -1.302 RESID 670 (A): HA 4.023 4.023 4.024 -0.001 RESID 670 (A): C 177.747 177.747 177.524 0.223 RESID 670 (A): CA 52.499 52.499 52.996 -0.497 RESID 670 (A): CB 19.227 19.227 18.495 0.732 RESID 670 (A): H 7.366 7.366 7.413 -0.047 RESID 671 (Y): N 117.895 117.895 117.647 0.248 RESID 671 (Y): HA 4.252 4.252 4.321 -0.069 RESID 671 (Y): C 176.545 176.545 174.598 1.947 RESID 671 (Y): CA 56.472 56.472 55.881 0.591 RESID 671 (Y): CB 36.559 36.559 36.899 -0.340 RESID 671 (Y): H 7.490 7.490 7.140 0.350 RESID 672 (P): HA 4.300 4.300 4.235 0.065 RESID 672 (P): C 173.638 173.638 176.300 -2.662 RESID 672 (P): CA 63.751 63.751 64.198 -0.447 RESID 672 (P): CB 31.244 31.244 32.039 -0.795 RESID 673 (W): N 109.940 109.940 113.084 -3.144 RESID 673 (W): HA 4.706 4.706 5.141 -0.435 RESID 673 (W): C 175.471 175.471 174.671 0.800 RESID 673 (W): CA 52.850 52.850 54.806 -1.956 RESID 673 (W): CB 32.436 32.436 28.230 4.206 RESID 673 (W): H 6.184 6.184 7.319 -1.135 RESID 674 (F): N 123.228 123.228 120.763 2.465 RESID 674 (F): HA 5.101 5.101 4.965 0.136 RESID 674 (F): C 174.684 174.684 174.190 0.494 RESID 674 (F): CA 59.566 59.566 57.187 2.379 RESID 674 (F): CB 39.968 39.968 42.129 -2.161 RESID 674 (F): H 7.585 7.585 7.684 -0.099 RESID 675 (A): N 130.573 130.573 127.015 3.558 RESID 675 (A): HA 4.842 4.842 4.914 -0.072 RESID 675 (A): C 177.161 177.161 176.864 0.297 RESID 675 (A): CA 51.168 51.168 51.635 -0.467 RESID 675 (A): CB 21.968 21.968 21.497 0.471 RESID 675 (A): H 9.004 9.004 8.619 0.385 RESID 676 (G): C 174.000 174.000 174.397 -0.397 RESID 676 (G): CA 46.490 46.490 44.845 1.645 RESID 677 (N): N 124.182 124.182 121.142 3.040 RESID 677 (N): HA 5.006 5.006 4.856 0.150 RESID 677 (N): C 174.916 174.916 175.383 -0.467 RESID 677 (N): CA 52.605 52.605 53.646 -1.041 RESID 677 (N): CB 37.065 37.065 37.734 -0.669 RESID 677 (N): H 8.657 8.657 8.630 0.027 RESID 678 (M): N 122.806 122.806 122.053 0.753 RESID 678 (M): HA 4.173 4.173 4.623 -0.450 RESID 678 (M): C 175.317 175.317 175.340 -0.023 RESID 678 (M): CA 56.274 56.274 54.563 1.711 RESID 678 (M): CB 35.581 35.581 34.529 1.052 RESID 678 (M): H 7.158 7.158 8.015 -0.857 RESID 679 (E): N 124.655 124.655 119.130 5.525 RESID 679 (E): HA 4.201 4.201 4.646 -0.445 RESID 679 (E): C 178.105 178.105 177.202 0.903 RESID 679 (E): CA 56.016 56.016 55.128 0.888 RESID 679 (E): CB 30.890 30.890 30.829 0.061 RESID 679 (E): H 8.687 8.687 8.498 0.189 RESID 680 (R): N 125.764 125.764 123.987 1.777 RESID 680 (R): HA 3.280 3.280 3.967 -0.687 RESID 680 (R): C 177.559 177.559 178.552 -0.993 RESID 680 (R): CA 61.054 61.054 60.764 0.290 RESID 680 (R): CB 29.868 29.868 30.250 -0.382 RESID 680 (R): H 9.191 9.191 8.930 0.261 RESID 681 (Q): N 118.109 118.109 119.229 -1.120 RESID 681 (Q): HA 3.993 3.993 4.074 -0.081 RESID 681 (Q): C 178.252 178.252 178.176 0.076 RESID 681 (Q): CA 59.599 59.599 59.485 0.114 RESID 681 (Q): CB 27.765 27.765 27.814 -0.049 RESID 681 (Q): H 9.085 9.085 8.670 0.415 RESID 682 (Q): N 118.128 118.128 117.533 0.595 RESID 682 (Q): HA 4.051 4.051 4.028 0.023 RESID 682 (Q): C 178.328 178.328 178.748 -0.420 RESID 682 (Q): CA 58.765 58.765 59.385 -0.620 RESID 682 (Q): CB 28.232 28.232 28.263 -0.031 RESID 682 (Q): H 7.287 7.287 8.529 -1.242 RESID 683 (T): N 116.436 116.436 115.239 1.197 RESID 683 (T): HA 3.641 3.641 3.956 -0.315 RESID 683 (T): CA 67.504 67.504 67.108 0.396 RESID 683 (T): CB 67.667 67.667 68.089 -0.422 RESID 683 (T): H 7.813 7.813 8.080 -0.267 RESID 684 (D): N 123.084 123.084 122.139 0.945 RESID 684 (D): HA 4.228 4.228 4.412 -0.184 RESID 684 (D): C 178.426 178.426 177.431 0.995 RESID 684 (D): CA 58.020 58.020 57.368 0.652 RESID 684 (D): CB 39.826 39.826 41.119 -1.293 RESID 684 (D): H 8.384 8.384 8.119 0.265 RESID 685 (N): N 116.068 116.068 116.366 -0.298 RESID 685 (N): HA 4.319 4.319 4.547 -0.228 RESID 685 (N): C 177.207 177.207 177.069 0.138 RESID 685 (N): CA 55.747 55.747 54.668 1.079 RESID 685 (N): CB 38.197 38.197 38.373 -0.176 RESID 685 (N): H 7.667 7.667 8.333 -0.666 RESID 686 (L): N 120.906 120.906 119.549 1.357 RESID 686 (L): HA 4.169 4.169 4.188 -0.019 RESID 686 (L): C 179.394 179.394 177.954 1.440 RESID 686 (L): CA 57.821 57.821 57.168 0.653 RESID 686 (L): CB 42.692 42.692 42.051 0.641 RESID 686 (L): H 7.993 7.993 7.769 0.224 RESID 687 (L): N 114.941 114.941 114.321 0.620 RESID 687 (L): HA 4.051 4.051 4.599 -0.548 RESID 687 (L): C 178.742 178.742 176.511 2.231 RESID 687 (L): CA 56.437 56.437 54.297 2.140 RESID 687 (L): CB 42.842 42.842 41.186 1.656 RESID 687 (L): H 8.166 8.166 7.639 0.527 RESID 688 (K): N 118.446 118.446 117.976 0.470 RESID 688 (K): HA 3.713 3.713 4.178 -0.465 RESID 688 (K): C 177.260 177.260 177.274 -0.014 RESID 688 (K): CA 60.478 60.478 58.081 2.397 RESID 688 (K): CB 32.084 32.084 32.794 -0.710 RESID 688 (K): H 7.635 7.635 7.413 0.222 RESID 689 (S): N 111.039 111.039 112.953 -1.914 RESID 689 (S): HA 4.417 4.417 4.671 -0.254 RESID 689 (S): C 174.495 174.495 173.668 0.827 RESID 689 (S): CA 58.387 58.387 57.872 0.515 RESID 689 (S): CB 63.281 63.281 63.588 -0.307 RESID 689 (S): H 7.709 7.709 7.947 -0.238 RESID 690 (H): N 120.253 120.253 121.295 -1.042 RESID 690 (H): HA 4.576 4.576 4.753 -0.177 RESID 690 (H): C 173.913 173.913 174.657 -0.744 RESID 690 (H): CA 56.076 56.076 56.403 -0.327 RESID 690 (H): CB 31.853 31.853 31.267 0.586 RESID 690 (H): H 7.647 7.647 7.806 -0.159 RESID 691 (A): N 120.403 120.403 122.239 -1.836 RESID 691 (A): HA 4.278 4.278 4.575 -0.297 RESID 691 (A): C 179.503 179.503 176.659 2.844 RESID 691 (A): CA 51.718 51.718 51.653 0.065 RESID 691 (A): CB 20.269 20.269 20.546 -0.277 RESID 691 (A): H 8.452 8.452 8.689 -0.237 RESID 692 (S): N 117.464 117.464 117.937 -0.473 RESID 692 (S): HA 4.047 4.047 4.467 -0.420 RESID 692 (S): C 175.307 175.307 175.682 -0.375 RESID 692 (S): CA 60.434 60.434 60.218 0.216 RESID 692 (S): CB 63.132 63.132 62.465 0.667 RESID 692 (S): H 9.002 9.002 8.625 0.377 RESID 693 (G): N 113.364 113.364 114.938 -1.574 RESID 693 (G): C 174.739 174.739 174.429 0.310 RESID 693 (G): CA 44.850 44.850 45.240 -0.390 RESID 693 (G): H 9.873 9.873 9.429 0.444 RESID 694 (T): N 120.932 120.932 121.199 -0.267 RESID 694 (T): HA 5.923 5.923 4.733 1.190 RESID 694 (T): C 173.253 173.253 174.158 -0.905 RESID 694 (T): CA 63.429 63.429 63.657 -0.228 RESID 694 (T): CB 68.091 68.091 68.122 -0.031 RESID 694 (T): H 8.240 8.240 7.649 0.591 RESID 695 (Y): N 123.567 123.567 123.965 -0.398 RESID 695 (Y): HA 5.976 5.976 5.043 0.933 RESID 695 (Y): C 171.737 171.737 173.657 -1.920 RESID 695 (Y): CA 55.235 55.235 54.833 0.402 RESID 695 (Y): CB 44.289 44.289 40.768 3.521 RESID 695 (Y): H 8.765 8.765 8.593 0.172 RESID 696 (L): N 115.294 115.294 117.456 -2.162 RESID 696 (L): HA 5.103 5.103 5.075 0.028 RESID 696 (L): C 174.368 174.368 174.410 -0.042 RESID 696 (L): CA 53.832 53.832 54.902 -1.070 RESID 696 (L): CB 46.294 46.294 46.277 0.017 RESID 696 (L): H 9.008 9.008 8.293 0.715 RESID 697 (I): N 122.087 122.087 121.413 0.674 RESID 697 (I): HA 5.293 5.293 4.563 0.730 RESID 697 (I): C 173.625 173.625 175.168 -1.543 RESID 697 (I): CA 59.806 59.806 58.896 0.910 RESID 697 (I): CB 38.766 38.766 39.741 -0.975 RESID 697 (I): H 9.276 9.276 8.646 0.630 RESID 698 (R): N 123.307 123.307 123.891 -0.584 RESID 698 (R): HA 5.144 5.144 4.658 0.486 RESID 698 (R): C 173.789 173.789 174.379 -0.590 RESID 698 (R): CA 52.171 52.171 54.109 -1.938 RESID 698 (R): CB 33.426 33.426 33.672 -0.246 RESID 698 (R): H 9.032 9.032 8.132 0.900 RESID 699 (E): N 122.502 122.502 119.465 3.037 RESID 699 (E): HA 4.991 4.991 4.635 0.356 RESID 699 (E): C 175.788 175.788 174.891 0.897 RESID 699 (E): CA 54.839 54.839 55.692 -0.853 RESID 699 (E): CB 32.923 32.923 33.149 -0.226 RESID 699 (E): H 8.453 8.453 8.461 -0.008 RESID 700 (R): N 125.039 125.039 125.048 -0.009 RESID 700 (R): HA 4.654 4.654 4.713 -0.059 RESID 700 (R): H 8.844 8.844 7.975 0.869 RESID 701 (P): HA 4.215 4.215 4.354 -0.139 RESID 701 (P): C 176.485 176.485 175.890 0.595 RESID 701 (P): CA 64.030 64.030 63.036 0.994 RESID 701 (P): CB 31.450 31.450 31.823 -0.373 RESID 702 (A): N 120.718 120.718 128.738 -8.020 RESID 702 (A): HA 4.243 4.243 4.477 -0.234 RESID 702 (A): C 176.924 176.924 176.798 0.126 RESID 702 (A): CA 52.068 52.068 51.453 0.615 RESID 702 (A): CB 19.427 19.427 21.073 -1.646 RESID 702 (A): H 8.217 8.217 7.764 0.453 RESID 703 (E): N 118.107 118.107 118.747 -0.640 RESID 703 (E): HA 4.305 4.305 4.276 0.029 RESID 703 (E): C 176.308 176.308 178.189 -1.881 RESID 703 (E): H 7.638 7.638 8.788 -1.150 RESID 704 (A): N 122.161 122.161 121.551 0.610 RESID 704 (A): HA 4.135 4.135 4.394 -0.259 RESID 704 (A): C 178.439 178.439 177.781 0.658 RESID 704 (A): H 8.596 8.596 7.954 0.642 RESID 705 (E): HA 4.646 4.646 4.432 0.214 RESID 705 (E): C 175.340 175.340 175.785 -0.445 RESID 705 (E): H 7.642 7.642 8.053 -0.411 RESID 706 (R): N 122.871 122.871 120.610 2.261 RESID 706 (R): HA 4.640 4.640 4.433 0.207 RESID 706 (R): C 175.645 175.645 175.864 -0.219 RESID 706 (R): H 8.163 8.163 8.022 0.141 RESID 707 (F): N 113.719 113.719 115.548 -1.829 RESID 707 (F): HA 5.784 5.784 4.581 1.203 RESID 707 (F): C 174.536 174.536 173.083 1.453 RESID 707 (F): H 8.370 8.370 7.969 0.401 RESID 708 (A): N 119.650 119.650 120.422 -0.772 RESID 708 (A): HA 5.120 5.120 4.989 0.131 RESID 708 (A): C 175.964 175.964 175.169 0.795 RESID 708 (A): CA 51.013 51.013 50.327 0.686 RESID 708 (A): CB 21.880 21.880 22.880 -1.000 RESID 708 (A): H 8.868 8.868 8.167 0.701 RESID 709 (I): N 121.077 121.077 117.767 3.310 RESID 709 (I): HA 4.647 4.647 4.454 0.193 RESID 709 (I): C 175.049 175.049 174.311 0.738 RESID 709 (I): CA 60.499 60.499 60.178 0.321 RESID 709 (I): CB 39.996 39.996 42.509 -2.513 RESID 709 (I): H 9.130 9.130 8.560 0.570 RESID 710 (S): N 125.122 125.122 119.574 5.548 RESID 710 (S): HA 5.454 5.454 5.465 -0.011 RESID 710 (S): C 172.024 172.024 173.222 -1.198 RESID 710 (S): CA 57.614 57.614 57.417 0.197 RESID 710 (S): CB 64.989 64.989 64.845 0.144 RESID 710 (S): H 9.204 9.204 8.995 0.209 RESID 711 (I): N 121.512 121.512 124.665 -3.153 RESID 711 (I): HA 5.139 5.139 5.083 0.056 RESID 711 (I): C 173.093 173.093 173.822 -0.729 RESID 711 (I): CA 57.633 57.633 58.663 -1.030 RESID 711 (I): CB 42.823 42.823 42.456 0.367 RESID 711 (I): H 8.825 8.825 8.565 0.260 RESID 712 (K): N 128.814 128.814 125.179 3.635 RESID 712 (K): HA 4.755 4.755 5.106 -0.351 RESID 712 (K): C 174.850 174.850 174.853 -0.003 RESID 712 (K): CA 54.245 54.245 54.681 -0.436 RESID 712 (K): CB 33.334 33.334 33.778 -0.444 RESID 712 (K): H 8.863 8.863 8.514 0.349 RESID 713 (F): N 130.119 130.119 124.793 5.326 RESID 713 (F): HA 4.868 4.868 4.711 0.157 RESID 713 (F): C 174.223 174.223 174.291 -0.068 RESID 713 (F): CA 58.149 58.149 57.751 0.398 RESID 713 (F): CB 41.602 41.602 43.362 -1.760 RESID 713 (F): H 9.373 9.373 8.709 0.664 RESID 714 (N): N 125.766 125.766 124.309 1.457 RESID 714 (N): HA 3.898 3.898 4.239 -0.341 RESID 714 (N): C 173.945 173.945 174.635 -0.690 RESID 714 (N): CA 55.006 55.006 53.909 1.097 RESID 714 (N): CB 35.962 35.962 37.974 -2.012 RESID 714 (N): H 8.364 8.364 8.754 -0.390 RESID 715 (D): N 117.708 117.708 114.163 3.545 RESID 715 (D): HA 4.551 4.551 4.264 0.287 RESID 715 (D): C 174.766 174.766 174.902 -0.136 RESID 715 (D): CA 55.045 55.045 56.011 -0.966 RESID 715 (D): CB 40.577 40.577 40.202 0.376 RESID 715 (D): H 8.536 8.536 8.593 -0.057 RESID 716 (E): N 118.715 118.715 116.346 2.369 RESID 716 (E): HA 4.665 4.665 4.571 0.094 RESID 716 (E): C 173.786 173.786 174.396 -0.610 RESID 716 (E): CA 54.942 54.942 55.172 -0.230 RESID 716 (E): CB 34.163 34.163 34.208 -0.045 RESID 716 (E): H 7.873 7.873 7.865 0.008 RESID 717 (V): N 120.798 120.798 121.720 -0.922 RESID 717 (V): HA 4.373 4.373 4.606 -0.233 RESID 717 (V): C 175.325 175.325 176.039 -0.714 RESID 717 (V): CA 61.939 61.939 60.897 1.042 RESID 717 (V): CB 32.017 32.017 30.680 1.337 RESID 717 (V): H 8.473 8.473 8.513 -0.040 RESID 718 (K): N 127.136 127.136 127.367 -0.231 RESID 718 (K): HA 4.431 4.431 4.488 -0.057 RESID 718 (K): C 174.439 174.439 175.697 -1.258 RESID 718 (K): CA 52.809 52.809 54.571 -1.762 RESID 718 (K): CB 33.105 33.105 33.353 -0.248 RESID 718 (K): H 8.903 8.903 8.329 0.574 RESID 719 (H): N 119.956 119.956 122.552 -2.596 RESID 719 (H): HA 5.223 5.223 5.162 0.061 RESID 719 (H): C 175.173 175.173 174.758 0.415 RESID 719 (H): CA 55.160 55.160 54.546 0.614 RESID 719 (H): CB 32.882 32.882 30.610 2.272 RESID 719 (H): H 8.422 8.422 8.529 -0.107 RESID 720 (I): N 126.629 126.629 125.965 0.664 RESID 720 (I): HA 4.136 4.136 4.213 -0.077 RESID 720 (I): C 175.372 175.372 175.652 -0.280 RESID 720 (I): CA 59.976 59.976 59.505 0.471 RESID 720 (I): CB 41.028 41.028 38.658 2.370 RESID 720 (I): H 9.646 9.646 8.655 0.991 RESID 721 (K): N 127.276 127.276 124.163 3.113 RESID 721 (K): HA 4.227 4.227 4.940 -0.713 RESID 721 (K): C 174.877 174.877 175.641 -0.764 RESID 721 (K): CA 57.540 57.540 55.741 1.799 RESID 721 (K): CB 33.049 33.049 34.227 -1.178 RESID 721 (K): H 8.741 8.741 8.462 0.279 RESID 722 (V): N 123.343 123.343 122.904 0.439 RESID 722 (V): HA 4.173 4.173 4.308 -0.135 RESID 722 (V): C 174.522 174.522 173.959 0.563 RESID 722 (V): CA 61.495 61.495 61.533 -0.038 RESID 722 (V): CB 30.392 30.392 33.255 -2.863 RESID 722 (V): H 8.166 8.166 8.377 -0.211 RESID 723 (V): N 127.934 127.934 127.426 0.508 RESID 723 (V): HA 4.146 4.146 4.406 -0.260 RESID 723 (V): C 174.212 174.212 174.512 -0.300 RESID 723 (V): CA 61.751 61.751 60.614 1.137 RESID 723 (V): CB 33.279 33.279 33.440 -0.161 RESID 723 (V): H 8.469 8.469 7.913 0.556 RESID 724 (E): N 125.632 125.632 128.428 -2.796 RESID 724 (E): HA 5.156 5.156 5.047 0.109 RESID 724 (E): C 175.573 175.573 175.326 0.247 RESID 724 (E): CA 54.557 54.557 55.182 -0.625 RESID 724 (E): CB 32.441 32.441 30.905 1.536 RESID 724 (E): H 8.518 8.518 8.761 -0.243 RESID 725 (K): N 125.857 125.857 126.113 -0.256 RESID 725 (K): HA 4.452 4.452 4.588 -0.136 RESID 725 (K): C 175.624 175.624 175.361 0.263 RESID 725 (K): CA 56.254 56.254 55.840 0.415 RESID 725 (K): CB 35.041 35.041 35.531 -0.490 RESID 725 (K): H 8.671 8.671 8.603 0.068 RESID 726 (D): N 127.302 127.302 121.816 5.486 RESID 726 (D): HA 4.191 4.191 4.426 -0.235 RESID 726 (D): C 174.291 174.291 175.322 -1.031 RESID 726 (D): CA 56.022 56.022 55.928 0.094 RESID 726 (D): CB 39.391 39.391 39.484 -0.093 RESID 726 (D): H 9.485 9.485 9.017 0.468 RESID 727 (N): N 110.250 110.250 110.964 -0.714 RESID 727 (N): HA 4.223 4.223 4.241 -0.018 RESID 727 (N): C 173.825 173.825 173.399 0.426 RESID 727 (N): CA 54.672 54.672 54.736 -0.064 RESID 727 (N): CB 37.344 37.344 37.235 0.109 RESID 727 (N): H 8.344 8.344 8.785 -0.441 RESID 728 (W): N 119.098 119.098 115.339 3.759 RESID 728 (W): HA 5.316 5.316 4.966 0.350 RESID 728 (W): C 174.989 174.989 174.351 0.638 RESID 728 (W): CA 56.712 56.712 56.617 0.095 RESID 728 (W): CB 33.343 33.343 33.013 0.330 RESID 728 (W): H 8.050 8.050 7.765 0.285 RESID 729 (I): N 121.706 121.706 120.559 1.147 RESID 729 (I): HA 5.512 5.512 4.933 0.579 RESID 729 (I): C 175.265 175.265 173.864 1.401 RESID 729 (I): CA 58.794 58.794 59.277 -0.483 RESID 729 (I): CB 41.091 41.091 41.328 -0.237 RESID 729 (I): H 9.298 9.298 9.502 -0.204 RESID 730 (H): N 121.063 121.063 123.580 -2.517 RESID 730 (H): HA 5.151 5.151 5.257 -0.106 RESID 730 (H): C 173.774 173.774 174.208 -0.434 RESID 730 (H): CA 56.519 56.519 55.664 0.855 RESID 730 (H): CB 32.509 32.509 31.904 0.605 RESID 730 (H): H 9.024 9.024 8.109 0.915 RESID 731 (I): N 112.363 112.363 117.003 -4.640 RESID 731 (I): HA 4.896 4.896 4.680 0.216 RESID 731 (I): CA 62.302 62.302 62.015 0.287 RESID 731 (I): CB 39.387 39.387 38.901 0.486 RESID 731 (I): H 9.425 9.425 9.004 0.421 RESID 732 (T): N 117.292 117.292 112.562 4.730 RESID 732 (T): HA 4.679 4.679 4.593 0.086 RESID 732 (T): C 173.467 173.467 174.006 -0.539 RESID 732 (T): CA 59.795 59.795 60.183 -0.388 RESID 732 (T): CB 69.896 69.896 71.242 -1.346 RESID 732 (T): H 8.421 8.421 7.826 0.595 RESID 733 (E): N 123.689 123.689 120.383 3.306 RESID 733 (E): HA 2.974 2.974 4.388 -1.414 RESID 733 (E): C 175.819 175.819 176.190 -0.371 RESID 733 (E): CA 58.898 58.898 56.589 2.309 RESID 733 (E): CB 28.991 28.991 29.197 -0.206 RESID 733 (E): H 8.615 8.615 8.748 -0.133 RESID 734 (A): N 117.705 117.705 122.949 -5.244 RESID 734 (A): HA 3.912 3.912 4.339 -0.427 RESID 734 (A): C 177.024 177.024 177.234 -0.210 RESID 734 (A): CA 53.262 53.262 52.463 0.799 RESID 734 (A): CB 19.797 19.797 19.991 -0.194 RESID 734 (A): H 7.654 7.654 8.100 -0.446 RESID 735 (K): N 119.239 119.239 120.051 -0.812 RESID 735 (K): HA 4.091 4.091 4.175 -0.084 RESID 735 (K): C 172.048 172.048 174.566 -2.518 RESID 735 (K): CA 54.373 54.373 55.719 -1.347 RESID 735 (K): CB 33.343 33.343 33.738 -0.395 RESID 735 (K): H 7.214 7.214 7.877 -0.663 RESID 736 (K): N 123.194 123.194 123.945 -0.751 RESID 736 (K): HA 4.737 4.737 4.318 0.419 RESID 736 (K): C 174.901 174.901 175.665 -0.764 RESID 736 (K): CA 54.703 54.703 55.541 -0.839 RESID 736 (K): CB 35.093 35.093 33.116 1.977 RESID 736 (K): H 7.850 7.850 7.886 -0.036 RESID 737 (F): N 117.645 117.645 120.302 -2.657 RESID 737 (F): HA 4.926 4.926 4.886 0.040 RESID 737 (F): C 175.500 175.500 176.008 -0.508 RESID 737 (F): CA 56.913 56.913 57.519 -0.606 RESID 737 (F): CB 43.468 43.468 42.278 1.190 RESID 737 (F): H 9.079 9.079 9.136 -0.057 RESID 738 (D): N 119.264 119.264 122.417 -3.153 RESID 738 (D): HA 4.717 4.717 3.643 1.074 RESID 738 (D): C 176.014 176.014 176.775 -0.761 RESID 738 (D): CA 55.645 55.645 57.300 -1.655 RESID 738 (D): CB 41.720 41.720 41.149 0.571 RESID 738 (D): H 9.332 9.332 9.129 0.203 RESID 739 (S): N 108.541 108.541 110.375 -1.834 RESID 739 (S): HA 4.649 4.649 4.745 -0.096 RESID 739 (S): C 173.719 173.719 174.609 -0.890 RESID 739 (S): CA 57.148 57.148 56.665 0.483 RESID 739 (S): CB 66.475 66.475 66.166 0.309 RESID 739 (S): H 7.379 7.379 7.778 -0.399 RESID 740 (L): N 122.926 122.926 123.325 -0.399 RESID 740 (L): HA 3.756 3.756 3.820 -0.064 RESID 740 (L): C 177.267 177.267 177.951 -0.684 RESID 740 (L): CA 57.834 57.834 57.988 -0.154 RESID 740 (L): CB 40.583 40.583 41.313 -0.730 RESID 740 (L): H 8.939 8.939 8.381 0.558 RESID 741 (L): N 116.722 116.722 116.328 0.394 RESID 741 (L): HA 3.775 3.775 3.986 -0.211 RESID 741 (L): C 177.528 177.528 178.302 -0.774 RESID 741 (L): CA 58.139 58.139 57.938 0.201 RESID 741 (L): CB 41.677 41.677 41.349 0.328 RESID 741 (L): H 7.814 7.814 7.819 -0.005 RESID 742 (E): N 116.747 116.747 119.606 -2.859 RESID 742 (E): HA 3.867 3.867 4.082 -0.215 RESID 742 (E): C 178.282 178.282 178.946 -0.664 RESID 742 (E): CA 59.139 59.139 59.693 -0.554 RESID 742 (E): CB 30.433 30.433 29.686 0.747 RESID 742 (E): H 7.541 7.541 7.616 -0.075 RESID 743 (L): N 122.157 122.157 121.337 0.820 RESID 743 (L): HA 1.963 1.963 2.344 -0.381 RESID 743 (L): C 177.315 177.315 178.370 -1.055 RESID 743 (L): CA 58.739 58.739 57.717 1.022 RESID 743 (L): CB 41.715 41.715 41.546 0.169 RESID 743 (L): H 7.076 7.076 7.553 -0.477 RESID 744 (V): N 119.754 119.754 117.832 1.922 RESID 744 (V): HA 2.790 2.790 3.140 -0.350 RESID 744 (V): C 177.621 177.621 177.905 -0.284 RESID 744 (V): CA 66.844 66.844 66.541 0.303 RESID 744 (V): CB 30.965 30.965 30.511 0.454 RESID 744 (V): H 8.116 8.116 7.674 0.442 RESID 745 (E): N 116.169 116.169 118.916 -2.747 RESID 745 (E): HA 3.715 3.715 3.814 -0.099 RESID 745 (E): C 179.560 179.560 179.062 0.498 RESID 745 (E): CA 59.322 59.322 59.636 -0.315 RESID 745 (E): CB 29.086 29.086 29.564 -0.478 RESID 745 (E): H 8.168 8.168 7.661 0.507 RESID 746 (Y): N 120.022 120.022 120.760 -0.738 RESID 746 (Y): HA 4.093 4.093 4.047 0.046 RESID 746 (Y): C 180.010 180.010 177.939 2.071 RESID 746 (Y): CA 62.594 62.594 62.307 0.287 RESID 746 (Y): CB 38.828 38.828 38.730 0.098 RESID 746 (Y): H 7.774 7.774 8.243 -0.469 RESID 747 (Y): N 118.480 118.480 118.096 0.384 RESID 747 (Y): HA 5.055 5.055 4.491 0.564 RESID 747 (Y): C 175.796 175.796 178.736 -2.940 RESID 747 (Y): CA 61.137 61.137 61.362 -0.225 RESID 747 (Y): CB 36.930 36.930 37.855 -0.925 RESID 747 (Y): H 7.782 7.782 8.364 -0.582 RESID 748 (Q): N 118.696 118.696 117.416 1.280 RESID 748 (Q): HA 4.389 4.389 3.991 0.398 RESID 748 (Q): C 177.777 177.777 176.840 0.937 RESID 748 (Q): CA 57.717 57.717 58.841 -1.124 RESID 748 (Q): CB 28.520 28.520 28.647 -0.127 RESID 748 (Q): H 7.838 7.838 7.958 -0.120 RESID 749 (C): N 111.118 111.118 113.385 -2.267 RESID 749 (C): HA 4.602 4.602 4.412 0.190 RESID 749 (C): C 172.887 172.887 174.786 -1.899 RESID 749 (C): CA 57.434 57.434 59.267 -1.833 RESID 749 (C): CB 29.266 29.266 30.229 -0.963 RESID 749 (C): H 7.145 7.145 7.341 -0.196 RESID 750 (H): N 120.227 120.227 120.479 -0.252 RESID 750 (H): HA 4.332 4.332 4.568 -0.236 RESID 750 (H): C 171.842 171.842 174.668 -2.826 RESID 750 (H): CA 55.077 55.077 55.167 -0.090 RESID 750 (H): CB 29.376 29.376 31.589 -2.213 RESID 750 (H): H 7.470 7.470 8.406 -0.936 RESID 751 (S): N 113.120 113.120 117.129 -4.009 RESID 751 (S): HA 3.782 3.782 4.361 -0.579 RESID 751 (S): C 176.653 176.653 174.801 1.852 RESID 751 (S): CA 57.812 57.812 59.441 -1.629 RESID 751 (S): CB 62.783 62.783 64.092 -1.309 RESID 751 (S): H 8.404 8.404 8.595 -0.191 RESID 752 (L): N 127.293 127.293 124.440 2.853 RESID 752 (L): HA 4.069 4.069 4.853 -0.784 RESID 752 (L): C 177.524 177.524 177.149 0.375 RESID 752 (L): CA 57.396 57.396 55.188 2.208 RESID 752 (L): CB 42.487 42.487 41.946 0.541 RESID 752 (L): H 8.553 8.553 8.995 -0.442 RESID 753 (K): N 122.249 122.249 117.955 4.294 RESID 753 (K): HA 4.328 4.328 4.359 -0.031 RESID 753 (K): C 176.426 176.426 177.277 -0.851 RESID 753 (K): CA 57.554 57.554 58.318 -0.764 RESID 753 (K): CB 32.174 32.174 31.575 0.599 RESID 753 (K): H 8.303 8.303 7.744 0.559 RESID 754 (E): N 115.401 115.401 118.298 -2.897 RESID 754 (E): HA 4.085 4.085 4.139 -0.054 RESID 754 (E): C 176.838 176.838 177.457 -0.619 RESID 754 (E): CA 58.097 58.097 58.393 -0.296 RESID 754 (E): CB 29.500 29.500 29.623 -0.123 RESID 754 (E): H 7.188 7.188 8.444 -1.256 RESID 755 (S): N 113.852 113.852 113.833 0.019 RESID 755 (S): HA 4.402 4.402 4.443 -0.041 RESID 755 (S): C 172.067 172.067 174.367 -2.300 RESID 755 (S): CA 59.448 59.448 60.682 -1.234 RESID 755 (S): CB 65.680 65.680 64.957 0.723 RESID 755 (S): H 7.838 7.838 7.743 0.095 RESID 756 (F): N 121.742 121.742 120.551 1.191 RESID 756 (F): HA 4.570 4.570 4.685 -0.115 RESID 756 (F): C 174.941 174.941 175.883 -0.942 RESID 756 (F): CA 56.748 56.748 57.436 -0.688 RESID 756 (F): CB 40.281 40.281 40.829 -0.548 RESID 756 (F): H 8.223 8.223 8.572 -0.349 RESID 757 (K): N 122.713 122.713 125.884 -3.171 RESID 757 (K): HA 4.071 4.071 4.060 0.011 RESID 757 (K): C 176.793 176.793 177.453 -0.660 RESID 757 (K): CA 59.157 59.157 59.601 -0.444 RESID 757 (K): CB 32.333 32.333 32.224 0.109 RESID 757 (K): H 8.388 8.388 8.635 -0.247 RESID 758 (Q): N 114.972 114.972 116.524 -1.552 RESID 758 (Q): HA 4.161 4.161 4.283 -0.122 RESID 758 (Q): C 175.591 175.591 175.964 -0.373 RESID 758 (Q): CA 56.469 56.469 56.969 -0.500 RESID 758 (Q): CB 27.987 27.987 29.125 -1.138 RESID 758 (Q): H 8.662 8.662 8.206 0.456 RESID 759 (L): N 124.472 124.472 119.741 4.731 RESID 759 (L): HA 3.679 3.679 4.615 -0.936 RESID 759 (L): C 173.228 173.228 174.630 -1.402 RESID 759 (L): CA 52.325 52.325 54.039 -1.714 RESID 759 (L): CB 41.512 41.512 42.950 -1.438 RESID 759 (L): H 7.884 7.884 7.577 0.307 RESID 760 (D): N 119.321 119.321 127.942 -8.621 RESID 760 (D): HA 4.485 4.485 4.814 -0.329 RESID 760 (D): C 173.467 173.467 174.956 -1.489 RESID 760 (D): CA 52.125 52.125 53.219 -1.095 RESID 760 (D): CB 39.028 39.028 40.668 -1.640 RESID 760 (D): H 6.594 6.594 8.595 -2.001 RESID 761 (T): N 117.213 117.213 117.821 -0.608 RESID 761 (T): HA 4.643 4.643 4.293 0.350 RESID 761 (T): C 172.158 172.158 172.687 -0.529 RESID 761 (T): CA 60.197 60.197 61.032 -0.835 RESID 761 (T): CB 69.046 69.046 69.260 -0.214 RESID 761 (T): H 7.637 7.637 7.641 -0.004 RESID 762 (T): N 114.193 114.193 116.479 -2.286 RESID 762 (T): HA 4.569 4.569 4.345 0.224 RESID 762 (T): C 175.698 175.698 173.794 1.904 RESID 762 (T): CA 60.808 60.808 60.129 0.679 RESID 762 (T): CB 70.636 70.636 70.368 0.268 RESID 762 (T): H 7.284 7.284 8.019 -0.735 RESID 763 (L): N 117.473 117.473 122.056 -4.583 RESID 763 (L): HA 3.463 3.463 4.371 -0.908 RESID 763 (L): C 174.348 174.348 177.053 -2.705 RESID 763 (L): CA 53.982 53.982 55.669 -1.687 RESID 763 (L): CB 35.683 35.683 40.859 -5.176 RESID 763 (L): H 8.093 8.093 8.376 -0.283 RESID 764 (K): N 127.491 127.491 124.760 2.731 RESID 764 (K): HA 3.958 3.958 4.016 -0.058 RESID 764 (K): C 176.734 176.734 176.340 0.394 RESID 764 (K): CA 59.696 59.696 57.877 1.819 RESID 764 (K): CB 35.167 35.167 33.441 1.726 RESID 764 (K): H 7.118 7.118 8.173 -1.055 RESID 765 (Y): N 115.804 115.804 113.713 2.091 RESID 765 (Y): HA 5.464 5.464 4.691 0.773 RESID 765 (Y): C 172.048 172.048 172.026 0.022 RESID 765 (Y): CA 52.519 52.519 54.720 -2.201 RESID 765 (Y): CB 40.376 40.376 39.033 1.343 RESID 765 (Y): H 7.848 7.848 7.168 0.680 RESID 766 (P): HA 3.626 3.626 4.451 -0.825 RESID 766 (P): C 180.469 180.469 176.508 3.961 RESID 767 (Y): N 122.791 122.791 114.477 8.314 RESID 767 (Y): HA 3.784 3.784 4.655 -0.871 RESID 767 (Y): C 174.575 174.575 175.915 -1.340 RESID 767 (Y): CA 60.986 60.986 57.390 3.596 RESID 767 (Y): CB 37.626 37.626 37.461 0.165 RESID 767 (Y): H 8.306 8.306 8.347 -0.041 RESID 768 (K): N 118.817 118.817 120.455 -1.638 RESID 768 (K): HA 3.903 3.903 4.212 -0.309 RESID 768 (K): C 176.259 176.259 176.745 -0.486 RESID 768 (K): CA 56.595 56.595 58.055 -1.460 RESID 768 (K): CB 32.605 32.605 32.884 -0.279 RESID 768 (K): H 6.785 6.785 8.100 -1.315 RESID 769 (S): N 114.539 114.539 111.832 2.707 RESID 769 (S): HA 4.317 4.317 4.595 -0.278 RESID 769 (S): C 174.092 174.092 173.268 0.824 RESID 769 (S): CA 58.647 58.647 58.380 0.267 RESID 769 (S): CB 63.883 63.883 64.253 -0.370 RESID 769 (S): H 7.765 7.765 7.813 -0.048 RESID 770 (R): N 122.458 122.458 122.211 0.247 RESID 770 (R): HA 4.322 4.322 4.118 0.204 RESID 770 (R): C 175.130 175.130 174.997 0.133 RESID 770 (R): CA 55.664 55.664 56.362 -0.698 RESID 770 (R): CB 30.880 30.880 29.127 1.753 RESID 770 (R): H 8.082 8.082 8.270 -0.188 N HA C CA CB H RESID 662 (P): ----- -0.070 0.732 0.470 1.260 ----- RESID 663 (S): -3.208 -0.375 0.782 1.175 -1.250 0.495 RESID 664 (R): 1.725 -0.251 0.906 0.353 -0.114 -0.184 RESID 665 (E): 2.096 0.328 0.491 -0.297 0.713 -0.247 RESID 666 (I): 1.082 -0.281 -1.615 -0.940 1.332 -0.192 RESID 667 (D): -2.915 -0.052 0.863 -0.775 -0.512 -0.448 RESID 668 (Y): 4.802 0.054 -1.060 0.807 -1.094 0.393 RESID 669 (T): -2.282 0.531 0.009 0.602 0.845 0.378 RESID 670 (A): -1.302 -0.001 0.223 -0.497 0.732 -0.047 RESID 671 (Y): 0.248 -0.069 1.947 0.591 -0.340 0.350 RESID 672 (P): ----- 0.065 -2.662 -0.447 -0.795 ----- RESID 673 (W): -3.144 -0.435 0.800 -1.956 4.206 -1.135 RESID 674 (F): 2.465 0.136 0.494 2.379 -2.161 -0.099 RESID 675 (A): 3.558 -0.072 0.297 -0.467 0.471 0.385 RESID 676 (G): ----- ----- -0.397 1.645 ----- ----- RESID 677 (N): 3.040 0.150 -0.467 -1.041 -0.669 0.027 RESID 678 (M): 0.753 -0.450 -0.023 1.711 1.052 -0.857 RESID 679 (E): 5.525 -0.445 0.903 0.888 0.061 0.189 RESID 680 (R): 1.777 -0.687 -0.993 0.290 -0.382 0.261 RESID 681 (Q): -1.120 -0.081 0.076 0.114 -0.049 0.415 RESID 682 (Q): 0.595 0.023 -0.420 -0.620 -0.031 -1.242 RESID 683 (T): 1.197 -0.315 ----- 0.396 -0.422 -0.267 RESID 684 (D): 0.945 -0.184 0.995 0.652 -1.293 0.265 RESID 685 (N): -0.298 -0.228 0.138 1.079 -0.176 -0.666 RESID 686 (L): 1.357 -0.019 1.440 0.653 0.641 0.224 RESID 687 (L): 0.620 -0.548 2.231 2.140 1.656 0.527 RESID 688 (K): 0.470 -0.465 -0.014 2.397 -0.710 0.222 RESID 689 (S): -1.914 -0.254 0.827 0.515 -0.307 -0.238 RESID 690 (H): -1.042 -0.177 -0.744 -0.327 0.586 -0.159 RESID 691 (A): -1.836 -0.297 2.844 0.065 -0.277 -0.237 RESID 692 (S): -0.473 -0.420 -0.375 0.216 0.667 0.377 RESID 693 (G): -1.574 ----- 0.310 -0.390 ----- 0.444 RESID 694 (T): -0.267 1.190 -0.905 -0.228 -0.031 0.591 RESID 695 (Y): -0.398 0.933 -1.920 0.402 3.521 0.172 RESID 696 (L): -2.162 0.028 -0.042 -1.070 0.017 0.715 RESID 697 (I): 0.674 0.730 -1.543 0.910 -0.975 0.630 RESID 698 (R): -0.584 0.486 -0.590 -1.938 -0.246 0.900 RESID 699 (E): 3.037 0.356 0.897 -0.853 -0.226 -0.008 RESID 700 (R): -0.009 -0.059 ----- ----- ----- 0.869 RESID 701 (P): ----- -0.139 0.595 0.994 -0.373 ----- RESID 702 (A): -8.020 -0.234 0.126 0.615 -1.646 0.453 RESID 703 (E): -0.640 0.029 -1.881 ----- ----- -1.150 RESID 704 (A): 0.610 -0.259 0.658 ----- ----- 0.642 RESID 705 (E): ----- 0.214 -0.445 ----- ----- -0.411 RESID 706 (R): 2.261 0.207 -0.219 ----- ----- 0.141 RESID 707 (F): -1.829 1.203 1.453 ----- ----- 0.401 RESID 708 (A): -0.772 0.131 0.795 0.686 -1.000 0.701 RESID 709 (I): 3.310 0.193 0.738 0.321 -2.513 0.570 RESID 710 (S): 5.548 -0.011 -1.198 0.197 0.144 0.209 RESID 711 (I): -3.153 0.056 -0.729 -1.030 0.367 0.260 RESID 712 (K): 3.635 -0.351 -0.003 -0.436 -0.444 0.349 RESID 713 (F): 5.326 0.157 -0.068 0.398 -1.760 0.664 RESID 714 (N): 1.457 -0.341 -0.690 1.097 -2.012 -0.390 RESID 715 (D): 3.545 0.287 -0.136 -0.966 0.376 -0.057 RESID 716 (E): 2.369 0.094 -0.610 -0.230 -0.045 0.008 RESID 717 (V): -0.922 -0.233 -0.714 1.042 1.337 -0.040 RESID 718 (K): -0.231 -0.057 -1.258 -1.762 -0.248 0.574 RESID 719 (H): -2.596 0.061 0.415 0.614 2.272 -0.107 RESID 720 (I): 0.664 -0.077 -0.280 0.471 2.370 0.991 RESID 721 (K): 3.113 -0.713 -0.764 1.799 -1.178 0.279 RESID 722 (V): 0.439 -0.135 0.563 -0.038 -2.863 -0.211 RESID 723 (V): 0.508 -0.260 -0.300 1.137 -0.161 0.556 RESID 724 (E): -2.796 0.109 0.247 -0.625 1.536 -0.243 RESID 725 (K): -0.256 -0.136 0.263 0.415 -0.490 0.068 RESID 726 (D): 5.486 -0.235 -1.031 0.094 -0.093 0.468 RESID 727 (N): -0.714 -0.018 0.426 -0.064 0.109 -0.441 RESID 728 (W): 3.759 0.350 0.638 0.095 0.330 0.285 RESID 729 (I): 1.147 0.579 1.401 -0.483 -0.237 -0.204 RESID 730 (H): -2.517 -0.106 -0.434 0.855 0.605 0.915 RESID 731 (I): -4.640 0.216 ----- 0.287 0.486 0.421 RESID 732 (T): 4.730 0.086 -0.539 -0.388 -1.346 0.595 RESID 733 (E): 3.306 -1.414 -0.371 2.309 -0.206 -0.133 RESID 734 (A): -5.244 -0.427 -0.210 0.799 -0.194 -0.446 RESID 735 (K): -0.812 -0.084 -2.518 -1.347 -0.395 -0.663 RESID 736 (K): -0.751 0.419 -0.764 -0.839 1.977 -0.036 RESID 737 (F): -2.657 0.040 -0.508 -0.606 1.190 -0.057 RESID 738 (D): -3.153 1.074 -0.761 -1.655 0.571 0.203 RESID 739 (S): -1.834 -0.096 -0.890 0.483 0.309 -0.399 RESID 740 (L): -0.399 -0.064 -0.684 -0.154 -0.730 0.558 RESID 741 (L): 0.394 -0.211 -0.774 0.201 0.328 -0.005 RESID 742 (E): -2.859 -0.215 -0.664 -0.554 0.747 -0.075 RESID 743 (L): 0.820 -0.381 -1.055 1.022 0.169 -0.477 RESID 744 (V): 1.922 -0.350 -0.284 0.303 0.454 0.442 RESID 745 (E): -2.747 -0.099 0.498 -0.315 -0.478 0.507 RESID 746 (Y): -0.738 0.046 2.071 0.287 0.098 -0.469 RESID 747 (Y): 0.384 0.564 -2.940 -0.225 -0.925 -0.582 RESID 748 (Q): 1.280 0.398 0.937 -1.124 -0.127 -0.120 RESID 749 (C): -2.267 0.190 -1.899 -1.833 -0.963 -0.196 RESID 750 (H): -0.252 -0.236 -2.826 -0.090 -2.213 -0.936 RESID 751 (S): -4.009 -0.579 1.852 -1.629 -1.309 -0.191 RESID 752 (L): 2.853 -0.784 0.375 2.208 0.541 -0.442 RESID 753 (K): 4.294 -0.031 -0.851 -0.764 0.599 0.559 RESID 754 (E): -2.897 -0.054 -0.619 -0.296 -0.123 -1.256 RESID 755 (S): 0.019 -0.041 -2.300 -1.234 0.723 0.095 RESID 756 (F): 1.191 -0.115 -0.942 -0.688 -0.548 -0.349 RESID 757 (K): -3.171 0.011 -0.660 -0.444 0.109 -0.247 RESID 758 (Q): -1.552 -0.122 -0.373 -0.500 -1.138 0.456 RESID 759 (L): 4.731 -0.936 -1.402 -1.714 -1.438 0.307 RESID 760 (D): -8.621 -0.329 -1.489 -1.095 -1.640 -2.001 RESID 761 (T): -0.608 0.350 -0.529 -0.835 -0.214 -0.004 RESID 762 (T): -2.286 0.224 1.904 0.679 0.268 -0.735 RESID 763 (L): -4.583 -0.908 -2.705 -1.687 -5.176 -0.283 RESID 764 (K): 2.731 -0.058 0.394 1.819 1.726 -1.055 RESID 765 (Y): 2.091 0.773 0.022 -2.201 1.343 0.680 RESID 766 (P): ----- -0.825 3.961 ----- ----- ----- RESID 767 (Y): 8.314 -0.871 -1.340 3.596 0.165 -0.041 RESID 768 (K): -1.638 -0.309 -0.486 -1.460 -0.279 -1.315 RESID 769 (S): 2.707 -0.278 0.824 0.267 -0.370 -0.048 RESID 770 (R): 0.247 0.204 0.133 -0.698 1.753 -0.188 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 104 Average Difference: -0.152 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 112 Average Difference: 0.053 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 106 Average Difference: 0.155 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 103 Average Difference: -0.034 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 101 Average Difference: 0.067 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 105 Average Difference: 0.000 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 123.003 0.543 RESID 660 (R): HA 4.576 4.576 4.608 -0.032 RESID 660 (R): CA 53.850 53.850 54.891 -1.041 RESID 660 (R): CB 30.347 30.347 30.760 -0.413 RESID 660 (R): H 8.258 8.258 8.531 -0.273 RESID 662 (P): HA 4.356 4.356 4.417 -0.061 RESID 662 (P): C 177.047 177.047 176.205 0.842 RESID 662 (P): CA 63.221 63.221 63.301 -0.080 RESID 662 (P): CB 31.975 31.975 32.207 -0.232 RESID 663 (S): N 116.108 116.108 119.972 -3.864 RESID 663 (S): HA 4.335 4.335 4.507 -0.172 RESID 663 (S): C 174.708 174.708 173.622 1.086 RESID 663 (S): CA 58.639 58.639 58.232 0.407 RESID 663 (S): CB 63.849 63.849 63.546 0.303 RESID 663 (S): H 8.385 8.385 8.554 -0.169 RESID 664 (R): N 122.132 122.132 122.465 -0.333 RESID 664 (R): HA 4.319 4.319 3.983 0.336 RESID 664 (R): C 175.951 175.951 175.764 0.187 RESID 664 (R): CA 55.931 55.931 56.950 -1.019 RESID 664 (R): CB 30.832 30.832 28.398 2.434 RESID 664 (R): H 8.347 8.347 8.712 -0.365 RESID 665 (E): N 122.268 122.268 118.377 3.891 RESID 665 (E): HA 4.262 4.262 4.395 -0.133 RESID 665 (E): C 175.809 175.809 176.120 -0.311 RESID 665 (E): CA 56.170 56.170 56.293 -0.123 RESID 665 (E): CB 29.908 29.908 30.108 -0.199 RESID 665 (E): H 8.336 8.336 8.174 0.162 RESID 666 (I): N 123.984 123.984 118.663 5.321 RESID 666 (I): HA 3.780 3.780 4.267 -0.487 RESID 666 (I): C 174.325 174.325 174.151 0.174 RESID 666 (I): CA 60.809 60.809 60.251 0.558 RESID 666 (I): CB 39.233 39.233 40.562 -1.329 RESID 666 (I): H 7.920 7.920 7.229 0.691 RESID 667 (D): N 124.228 124.228 126.037 -1.809 RESID 667 (D): HA 4.568 4.568 4.799 -0.231 RESID 667 (D): C 177.001 177.001 175.577 1.424 RESID 667 (D): CA 51.991 51.991 53.131 -1.140 RESID 667 (D): CB 40.310 40.310 39.818 0.492 RESID 667 (D): H 8.072 8.072 8.585 -0.513 RESID 668 (Y): N 125.329 125.329 120.964 4.365 RESID 668 (Y): HA 4.128 4.128 4.219 -0.091 RESID 668 (Y): C 175.901 175.901 175.922 -0.021 RESID 668 (Y): CA 60.557 60.557 59.217 1.340 RESID 668 (Y): CB 36.166 36.166 37.569 -1.403 RESID 668 (Y): H 8.493 8.493 8.401 0.092 RESID 669 (T): N 108.533 108.533 107.826 0.707 RESID 669 (T): HA 4.082 4.082 3.787 0.295 RESID 669 (T): C 175.170 175.170 175.010 0.160 RESID 669 (T): CA 64.701 64.701 63.431 1.270 RESID 669 (T): CB 68.924 68.924 68.757 0.167 RESID 669 (T): H 7.948 7.948 7.825 0.123 RESID 670 (A): N 121.252 121.252 123.905 -2.653 RESID 670 (A): HA 4.023 4.023 4.015 0.008 RESID 670 (A): C 177.747 177.747 177.786 -0.039 RESID 670 (A): CA 52.499 52.499 53.334 -0.835 RESID 670 (A): CB 19.227 19.227 18.539 0.688 RESID 670 (A): H 7.366 7.366 7.072 0.294 RESID 671 (Y): N 117.895 117.895 117.553 0.342 RESID 671 (Y): HA 4.252 4.252 4.151 0.101 RESID 671 (Y): C 176.545 176.545 175.030 1.515 RESID 671 (Y): CA 56.472 56.472 56.275 0.197 RESID 671 (Y): CB 36.559 36.559 36.816 -0.257 RESID 671 (Y): H 7.490 7.490 6.945 0.545 RESID 672 (P): HA 4.300 4.300 4.505 -0.205 RESID 672 (P): C 173.638 173.638 175.492 -1.854 RESID 672 (P): CA 63.751 63.751 63.428 0.323 RESID 672 (P): CB 31.244 31.244 31.654 -0.410 RESID 673 (W): N 109.940 109.940 114.219 -4.279 RESID 673 (W): HA 4.706 4.706 5.156 -0.450 RESID 673 (W): C 175.471 175.471 173.975 1.496 RESID 673 (W): CA 52.850 52.850 54.728 -1.878 RESID 673 (W): CB 32.436 32.436 28.957 3.478 RESID 673 (W): H 6.184 6.184 7.324 -1.140 RESID 674 (F): N 123.228 123.228 121.432 1.796 RESID 674 (F): HA 5.101 5.101 5.144 -0.043 RESID 674 (F): C 174.684 174.684 174.375 0.309 RESID 674 (F): CA 59.566 59.566 57.117 2.449 RESID 674 (F): CB 39.968 39.968 41.941 -1.972 RESID 674 (F): H 7.585 7.585 7.416 0.169 RESID 675 (A): N 130.573 130.573 127.552 3.021 RESID 675 (A): HA 4.842 4.842 4.556 0.286 RESID 675 (A): C 177.161 177.161 176.844 0.317 RESID 675 (A): CA 51.168 51.168 51.882 -0.714 RESID 675 (A): CB 21.968 21.968 21.583 0.385 RESID 675 (A): H 9.004 9.004 8.010 0.994 RESID 676 (G): C 174.000 174.000 174.235 -0.235 RESID 676 (G): CA 46.490 46.490 44.731 1.759 RESID 677 (N): N 124.182 124.182 120.599 3.583 RESID 677 (N): HA 5.006 5.006 4.851 0.155 RESID 677 (N): C 174.916 174.916 175.112 -0.196 RESID 677 (N): CA 52.605 52.605 53.012 -0.407 RESID 677 (N): CB 37.065 37.065 37.149 -0.084 RESID 677 (N): H 8.657 8.657 8.483 0.174 RESID 678 (M): N 122.806 122.806 121.572 1.234 RESID 678 (M): HA 4.173 4.173 4.590 -0.417 RESID 678 (M): C 175.317 175.317 175.279 0.038 RESID 678 (M): CA 56.274 56.274 53.923 2.351 RESID 678 (M): CB 35.581 35.581 34.433 1.148 RESID 678 (M): H 7.158 7.158 7.970 -0.812 RESID 679 (E): N 124.655 124.655 119.191 5.464 RESID 679 (E): HA 4.201 4.201 4.541 -0.340 RESID 679 (E): C 178.105 178.105 177.137 0.968 RESID 679 (E): CA 56.016 56.016 55.459 0.557 RESID 679 (E): CB 30.890 30.890 30.869 0.021 RESID 679 (E): H 8.687 8.687 8.494 0.193 RESID 680 (R): N 125.764 125.764 122.878 2.886 RESID 680 (R): HA 3.280 3.280 4.001 -0.721 RESID 680 (R): C 177.559 177.559 178.688 -1.129 RESID 680 (R): CA 61.054 61.054 59.778 1.276 RESID 680 (R): CB 29.868 29.868 30.322 -0.454 RESID 680 (R): H 9.191 9.191 8.783 0.408 RESID 681 (Q): N 118.109 118.109 119.568 -1.459 RESID 681 (Q): HA 3.993 3.993 4.088 -0.095 RESID 681 (Q): C 178.252 178.252 178.205 0.047 RESID 681 (Q): CA 59.599 59.599 59.206 0.392 RESID 681 (Q): CB 27.765 27.765 28.234 -0.469 RESID 681 (Q): H 9.085 9.085 8.568 0.517 RESID 682 (Q): N 118.128 118.128 117.750 0.378 RESID 682 (Q): HA 4.051 4.051 4.071 -0.020 RESID 682 (Q): C 178.328 178.328 178.534 -0.206 RESID 682 (Q): CA 58.765 58.765 59.550 -0.785 RESID 682 (Q): CB 28.232 28.232 28.516 -0.284 RESID 682 (Q): H 7.287 7.287 8.566 -1.279 RESID 683 (T): N 116.436 116.436 117.156 -0.720 RESID 683 (T): HA 3.641 3.641 3.969 -0.328 RESID 683 (T): CA 67.504 67.504 68.085 -0.581 RESID 683 (T): CB 67.667 67.667 68.542 -0.875 RESID 683 (T): H 7.813 7.813 7.786 0.027 RESID 684 (D): N 123.084 123.084 121.416 1.668 RESID 684 (D): HA 4.228 4.228 4.425 -0.197 RESID 684 (D): C 178.426 178.426 178.414 0.012 RESID 684 (D): CA 58.020 58.020 57.644 0.376 RESID 684 (D): CB 39.826 39.826 41.023 -1.197 RESID 684 (D): H 8.384 8.384 7.972 0.412 RESID 685 (N): N 116.068 116.068 118.731 -2.663 RESID 685 (N): HA 4.319 4.319 4.534 -0.215 RESID 685 (N): C 177.207 177.207 177.984 -0.777 RESID 685 (N): CA 55.747 55.747 55.854 -0.107 RESID 685 (N): CB 38.197 38.197 38.554 -0.357 RESID 685 (N): H 7.667 7.667 7.784 -0.117 RESID 686 (L): N 120.906 120.906 122.161 -1.255 RESID 686 (L): HA 4.169 4.169 3.924 0.245 RESID 686 (L): C 179.394 179.394 178.713 0.681 RESID 686 (L): CA 57.821 57.821 57.938 -0.117 RESID 686 (L): CB 42.692 42.692 41.390 1.302 RESID 686 (L): H 7.993 7.993 8.610 -0.617 RESID 687 (L): N 114.941 114.941 116.589 -1.648 RESID 687 (L): HA 4.051 4.051 3.968 0.083 RESID 687 (L): C 178.742 178.742 178.582 0.160 RESID 687 (L): CA 56.437 56.437 57.010 -0.573 RESID 687 (L): CB 42.842 42.842 41.797 1.046 RESID 687 (L): H 8.166 8.166 7.754 0.412 RESID 688 (K): N 118.446 118.446 117.930 0.516 RESID 688 (K): HA 3.713 3.713 3.997 -0.284 RESID 688 (K): C 177.260 177.260 178.187 -0.927 RESID 688 (K): CA 60.478 60.478 59.068 1.410 RESID 688 (K): CB 32.084 32.084 32.680 -0.596 RESID 688 (K): H 7.635 7.635 7.779 -0.144 RESID 689 (S): N 111.039 111.039 112.897 -1.858 RESID 689 (S): HA 4.417 4.417 4.264 0.153 RESID 689 (S): C 174.495 174.495 175.644 -1.149 RESID 689 (S): CA 58.387 58.387 60.072 -1.685 RESID 689 (S): CB 63.281 63.281 63.717 -0.436 RESID 689 (S): H 7.709 7.709 7.725 -0.016 RESID 690 (H): N 120.253 120.253 122.235 -1.982 RESID 690 (H): HA 4.576 4.576 4.439 0.137 RESID 690 (H): C 173.913 173.913 175.176 -1.263 RESID 690 (H): CA 56.076 56.076 57.044 -0.967 RESID 690 (H): CB 31.853 31.853 30.232 1.621 RESID 690 (H): H 7.647 7.647 7.365 0.282 RESID 691 (A): N 120.403 120.403 123.325 -2.922 RESID 691 (A): HA 4.278 4.278 4.295 -0.017 RESID 691 (A): C 179.503 179.503 177.348 2.155 RESID 691 (A): CA 51.718 51.718 52.131 -0.413 RESID 691 (A): CB 20.269 20.269 19.691 0.578 RESID 691 (A): H 8.452 8.452 8.344 0.108 RESID 692 (S): N 117.464 117.464 114.866 2.598 RESID 692 (S): HA 4.047 4.047 4.369 -0.322 RESID 692 (S): C 175.307 175.307 174.379 0.928 RESID 692 (S): CA 60.434 60.434 58.812 1.622 RESID 692 (S): CB 63.132 63.132 61.861 1.270 RESID 692 (S): H 9.002 9.002 8.571 0.431 RESID 693 (G): N 113.364 113.364 111.097 2.267 RESID 693 (G): C 174.739 174.739 172.720 2.019 RESID 693 (G): CA 44.850 44.850 45.635 -0.785 RESID 693 (G): H 9.873 9.873 8.494 1.379 RESID 694 (T): N 120.932 120.932 118.198 2.734 RESID 694 (T): HA 5.923 5.923 5.945 -0.022 RESID 694 (T): C 173.253 173.253 173.514 -0.261 RESID 694 (T): CA 63.429 63.429 60.782 2.647 RESID 694 (T): CB 68.091 68.091 71.852 -3.761 RESID 694 (T): H 8.240 8.240 7.556 0.684 RESID 695 (Y): N 123.567 123.567 123.150 0.417 RESID 695 (Y): HA 5.976 5.976 5.523 0.453 RESID 695 (Y): C 171.737 171.737 173.234 -1.497 RESID 695 (Y): CA 55.235 55.235 54.998 0.237 RESID 695 (Y): CB 44.289 44.289 41.271 3.018 RESID 695 (Y): H 8.765 8.765 7.927 0.838 RESID 696 (L): N 115.294 115.294 115.419 -0.125 RESID 696 (L): HA 5.103 5.103 4.969 0.134 RESID 696 (L): C 174.368 174.368 174.665 -0.297 RESID 696 (L): CA 53.832 53.832 54.429 -0.597 RESID 696 (L): CB 46.294 46.294 45.754 0.540 RESID 696 (L): H 9.008 9.008 8.829 0.179 RESID 697 (I): N 122.087 122.087 119.744 2.343 RESID 697 (I): HA 5.293 5.293 5.046 0.247 RESID 697 (I): C 173.625 173.625 175.397 -1.772 RESID 697 (I): CA 59.806 59.806 60.461 -0.655 RESID 697 (I): CB 38.766 38.766 40.523 -1.757 RESID 697 (I): H 9.276 9.276 8.397 0.879 RESID 698 (R): N 123.307 123.307 125.800 -2.493 RESID 698 (R): HA 5.144 5.144 4.505 0.638 RESID 698 (R): C 173.789 173.789 174.896 -1.107 RESID 698 (R): CA 52.171 52.171 54.509 -2.338 RESID 698 (R): CB 33.426 33.426 32.590 0.836 RESID 698 (R): H 9.032 9.032 8.916 0.116 RESID 699 (E): N 122.502 122.502 120.067 2.435 RESID 699 (E): HA 4.991 4.991 4.522 0.469 RESID 699 (E): C 175.788 175.788 174.844 0.944 RESID 699 (E): CA 54.839 54.839 55.678 -0.839 RESID 699 (E): CB 32.923 32.923 32.310 0.613 RESID 699 (E): H 8.453 8.453 8.024 0.429 RESID 700 (R): N 125.039 125.039 125.882 -0.843 RESID 700 (R): HA 4.654 4.654 4.689 -0.035 RESID 700 (R): H 8.844 8.844 7.889 0.955 RESID 701 (P): HA 4.215 4.215 4.620 -0.405 RESID 701 (P): C 176.485 176.485 176.435 0.050 RESID 701 (P): CA 64.030 64.030 62.994 1.036 RESID 701 (P): CB 31.450 31.450 32.427 -0.977 RESID 702 (A): N 120.718 120.718 121.436 -0.718 RESID 702 (A): HA 4.243 4.243 4.015 0.228 RESID 702 (A): C 176.924 176.924 177.355 -0.431 RESID 702 (A): CA 52.068 52.068 52.757 -0.689 RESID 702 (A): CB 19.427 19.427 18.005 1.422 RESID 702 (A): H 8.217 8.217 8.573 -0.356 RESID 703 (E): N 118.107 118.107 117.236 0.871 RESID 703 (E): HA 4.305 4.305 3.973 0.332 RESID 703 (E): C 176.308 176.308 175.611 0.697 RESID 703 (E): H 7.638 7.638 8.702 -1.064 RESID 704 (A): N 122.161 122.161 114.752 7.409 RESID 704 (A): HA 4.135 4.135 3.844 0.291 RESID 704 (A): C 178.439 178.439 175.977 2.462 RESID 704 (A): H 8.596 8.596 8.119 0.477 RESID 705 (E): HA 4.646 4.646 4.766 -0.120 RESID 705 (E): C 175.340 175.340 175.677 -0.337 RESID 705 (E): H 7.642 7.642 7.771 -0.129 RESID 706 (R): N 122.871 122.871 121.661 1.210 RESID 706 (R): HA 4.640 4.640 4.539 0.101 RESID 706 (R): C 175.645 175.645 176.189 -0.544 RESID 706 (R): H 8.163 8.163 8.496 -0.333 RESID 707 (F): N 113.719 113.719 116.511 -2.792 RESID 707 (F): HA 5.784 5.784 4.854 0.930 RESID 707 (F): C 174.536 174.536 173.604 0.932 RESID 707 (F): H 8.370 8.370 7.571 0.799 RESID 708 (A): N 119.650 119.650 122.010 -2.360 RESID 708 (A): HA 5.120 5.120 5.123 -0.003 RESID 708 (A): C 175.964 175.964 175.128 0.836 RESID 708 (A): CA 51.013 51.013 50.893 0.120 RESID 708 (A): CB 21.880 21.880 22.667 -0.787 RESID 708 (A): H 8.868 8.868 8.617 0.251 RESID 709 (I): N 121.077 121.077 122.039 -0.962 RESID 709 (I): HA 4.647 4.647 4.796 -0.149 RESID 709 (I): C 175.049 175.049 174.815 0.234 RESID 709 (I): CA 60.499 60.499 60.271 0.228 RESID 709 (I): CB 39.996 39.996 40.745 -0.749 RESID 709 (I): H 9.130 9.130 8.416 0.714 RESID 710 (S): N 125.122 125.122 120.739 4.383 RESID 710 (S): HA 5.454 5.454 5.518 -0.064 RESID 710 (S): C 172.024 172.024 172.561 -0.537 RESID 710 (S): CA 57.614 57.614 56.117 1.497 RESID 710 (S): CB 64.989 64.989 65.666 -0.677 RESID 710 (S): H 9.204 9.204 9.028 0.176 RESID 711 (I): N 121.512 121.512 124.150 -2.638 RESID 711 (I): HA 5.139 5.139 5.024 0.115 RESID 711 (I): C 173.093 173.093 173.018 0.075 RESID 711 (I): CA 57.633 57.633 59.060 -1.427 RESID 711 (I): CB 42.823 42.823 43.328 -0.505 RESID 711 (I): H 8.825 8.825 8.088 0.737 RESID 712 (K): N 128.814 128.814 125.513 3.301 RESID 712 (K): HA 4.755 4.755 5.199 -0.444 RESID 712 (K): C 174.850 174.850 175.040 -0.190 RESID 712 (K): CA 54.245 54.245 54.614 -0.369 RESID 712 (K): CB 33.334 33.334 33.124 0.210 RESID 712 (K): H 8.863 8.863 8.580 0.283 RESID 713 (F): N 130.119 130.119 125.941 4.178 RESID 713 (F): HA 4.868 4.868 4.727 0.141 RESID 713 (F): C 174.223 174.223 174.570 -0.347 RESID 713 (F): CA 58.149 58.149 56.835 1.314 RESID 713 (F): CB 41.602 41.602 43.585 -1.983 RESID 713 (F): H 9.373 9.373 8.499 0.874 RESID 714 (N): N 125.766 125.766 123.580 2.186 RESID 714 (N): HA 3.898 3.898 4.114 -0.216 RESID 714 (N): C 173.945 173.945 174.186 -0.241 RESID 714 (N): CA 55.006 55.006 54.218 0.788 RESID 714 (N): CB 35.962 35.962 37.977 -2.015 RESID 714 (N): H 8.364 8.364 8.423 -0.059 RESID 715 (D): N 117.708 117.708 114.004 3.704 RESID 715 (D): HA 4.551 4.551 4.219 0.332 RESID 715 (D): C 174.766 174.766 175.051 -0.285 RESID 715 (D): CA 55.045 55.045 55.676 -0.631 RESID 715 (D): CB 40.577 40.577 40.536 0.041 RESID 715 (D): H 8.536 8.536 8.662 -0.126 RESID 716 (E): N 118.715 118.715 116.418 2.297 RESID 716 (E): HA 4.665 4.665 4.629 0.036 RESID 716 (E): C 173.786 173.786 174.489 -0.703 RESID 716 (E): CA 54.942 54.942 54.803 0.139 RESID 716 (E): CB 34.163 34.163 34.263 -0.100 RESID 716 (E): H 7.873 7.873 7.672 0.201 RESID 717 (V): N 120.798 120.798 122.393 -1.595 RESID 717 (V): HA 4.373 4.373 4.457 -0.084 RESID 717 (V): C 175.325 175.325 175.192 0.133 RESID 717 (V): CA 61.939 61.939 61.307 0.632 RESID 717 (V): CB 32.017 32.017 31.421 0.596 RESID 717 (V): H 8.473 8.473 8.502 -0.029 RESID 718 (K): N 127.136 127.136 126.145 0.991 RESID 718 (K): HA 4.431 4.431 4.155 0.276 RESID 718 (K): C 174.439 174.439 174.955 -0.516 RESID 718 (K): CA 52.809 52.809 54.595 -1.786 RESID 718 (K): CB 33.105 33.105 33.319 -0.214 RESID 718 (K): H 8.903 8.903 7.784 1.119 RESID 719 (H): N 119.956 119.956 119.879 0.077 RESID 719 (H): HA 5.223 5.223 5.093 0.130 RESID 719 (H): C 175.173 175.173 174.925 0.248 RESID 719 (H): CA 55.160 55.160 54.813 0.347 RESID 719 (H): CB 32.882 32.882 29.442 3.439 RESID 719 (H): H 8.422 8.422 8.354 0.068 RESID 720 (I): N 126.629 126.629 124.220 2.409 RESID 720 (I): HA 4.136 4.136 4.204 -0.068 RESID 720 (I): C 175.372 175.372 175.650 -0.278 RESID 720 (I): CA 59.976 59.976 61.792 -1.816 RESID 720 (I): CB 41.028 41.028 38.931 2.097 RESID 720 (I): H 9.646 9.646 8.482 1.164 RESID 721 (K): N 127.276 127.276 126.395 0.881 RESID 721 (K): HA 4.227 4.227 4.547 -0.320 RESID 721 (K): C 174.877 174.877 175.763 -0.886 RESID 721 (K): CA 57.540 57.540 55.683 1.857 RESID 721 (K): CB 33.049 33.049 33.217 -0.168 RESID 721 (K): H 8.741 8.741 8.501 0.240 RESID 722 (V): N 123.343 123.343 123.795 -0.452 RESID 722 (V): HA 4.173 4.173 4.311 -0.138 RESID 722 (V): C 174.522 174.522 174.604 -0.082 RESID 722 (V): CA 61.495 61.495 60.943 0.552 RESID 722 (V): CB 30.392 30.392 32.481 -2.090 RESID 722 (V): H 8.166 8.166 8.019 0.147 RESID 723 (V): N 127.934 127.934 125.965 1.969 RESID 723 (V): HA 4.146 4.146 4.549 -0.403 RESID 723 (V): C 174.212 174.212 175.225 -1.013 RESID 723 (V): CA 61.751 61.751 60.538 1.214 RESID 723 (V): CB 33.279 33.279 34.056 -0.777 RESID 723 (V): H 8.469 8.469 7.891 0.578 RESID 724 (E): N 125.632 125.632 127.188 -1.556 RESID 724 (E): HA 5.156 5.156 5.312 -0.156 RESID 724 (E): C 175.573 175.573 175.539 0.034 RESID 724 (E): CA 54.557 54.557 55.155 -0.598 RESID 724 (E): CB 32.441 32.441 31.802 0.639 RESID 724 (E): H 8.518 8.518 8.827 -0.309 RESID 725 (K): N 125.857 125.857 124.544 1.313 RESID 725 (K): HA 4.452 4.452 4.554 -0.102 RESID 725 (K): C 175.624 175.624 175.383 0.241 RESID 725 (K): CA 56.254 56.254 56.051 0.203 RESID 725 (K): CB 35.041 35.041 35.537 -0.496 RESID 725 (K): H 8.671 8.671 9.032 -0.361 RESID 726 (D): N 127.302 127.302 123.091 4.211 RESID 726 (D): HA 4.191 4.191 4.387 -0.196 RESID 726 (D): C 174.291 174.291 175.271 -0.980 RESID 726 (D): CA 56.022 56.022 55.801 0.221 RESID 726 (D): CB 39.391 39.391 39.489 -0.098 RESID 726 (D): H 9.485 9.485 8.888 0.597 RESID 727 (N): N 110.250 110.250 113.155 -2.905 RESID 727 (N): HA 4.223 4.223 4.366 -0.143 RESID 727 (N): C 173.825 173.825 173.421 0.404 RESID 727 (N): CA 54.672 54.672 54.773 -0.101 RESID 727 (N): CB 37.344 37.344 38.574 -1.230 RESID 727 (N): H 8.344 8.344 8.653 -0.309 RESID 728 (W): N 119.098 119.098 115.563 3.535 RESID 728 (W): HA 5.316 5.316 4.901 0.415 RESID 728 (W): C 174.989 174.989 174.531 0.458 RESID 728 (W): CA 56.712 56.712 56.489 0.223 RESID 728 (W): CB 33.343 33.343 32.368 0.975 RESID 728 (W): H 8.050 8.050 7.802 0.248 RESID 729 (I): N 121.706 121.706 120.616 1.090 RESID 729 (I): HA 5.512 5.512 5.088 0.424 RESID 729 (I): C 175.265 175.265 173.757 1.508 RESID 729 (I): CA 58.794 58.794 59.525 -0.731 RESID 729 (I): CB 41.091 41.091 41.585 -0.494 RESID 729 (I): H 9.298 9.298 8.736 0.562 RESID 730 (H): N 121.063 121.063 124.468 -3.405 RESID 730 (H): HA 5.151 5.151 5.169 -0.018 RESID 730 (H): C 173.774 173.774 174.387 -0.613 RESID 730 (H): CA 56.519 56.519 54.763 1.756 RESID 730 (H): CB 32.509 32.509 31.082 1.427 RESID 730 (H): H 9.024 9.024 8.940 0.084 RESID 731 (I): N 112.363 112.363 116.175 -3.812 RESID 731 (I): HA 4.896 4.896 4.414 0.482 RESID 731 (I): CA 62.302 62.302 62.108 0.194 RESID 731 (I): CB 39.387 39.387 39.000 0.387 RESID 731 (I): H 9.425 9.425 8.851 0.574 RESID 732 (T): N 117.292 117.292 113.411 3.881 RESID 732 (T): HA 4.679 4.679 4.351 0.328 RESID 732 (T): C 173.467 173.467 173.528 -0.061 RESID 732 (T): CA 59.795 59.795 60.627 -0.833 RESID 732 (T): CB 69.896 69.896 71.041 -1.145 RESID 732 (T): H 8.421 8.421 7.600 0.821 RESID 733 (E): N 123.689 123.689 120.257 3.432 RESID 733 (E): HA 2.974 2.974 4.331 -1.357 RESID 733 (E): C 175.819 175.819 176.575 -0.756 RESID 733 (E): CA 58.898 58.898 56.921 1.977 RESID 733 (E): CB 28.991 28.991 29.506 -0.515 RESID 733 (E): H 8.615 8.615 8.605 0.010 RESID 734 (A): N 117.705 117.705 121.825 -4.120 RESID 734 (A): HA 3.912 3.912 4.252 -0.340 RESID 734 (A): C 177.024 177.024 177.190 -0.166 RESID 734 (A): CA 53.262 53.262 52.990 0.272 RESID 734 (A): CB 19.797 19.797 19.405 0.392 RESID 734 (A): H 7.654 7.654 8.177 -0.523 RESID 735 (K): N 119.239 119.239 118.031 1.208 RESID 735 (K): HA 4.091 4.091 4.262 -0.171 RESID 735 (K): C 172.048 172.048 174.169 -2.121 RESID 735 (K): CA 54.373 54.373 55.943 -1.570 RESID 735 (K): CB 33.343 33.343 35.219 -1.876 RESID 735 (K): H 7.214 7.214 7.906 -0.692 RESID 736 (K): N 123.194 123.194 122.831 0.363 RESID 736 (K): HA 4.737 4.737 4.772 -0.035 RESID 736 (K): C 174.901 174.901 175.270 -0.369 RESID 736 (K): CA 54.703 54.703 55.073 -0.370 RESID 736 (K): CB 35.093 35.093 34.199 0.894 RESID 736 (K): H 7.850 7.850 7.976 -0.126 RESID 737 (F): N 117.645 117.645 119.786 -2.141 RESID 737 (F): HA 4.926 4.926 4.973 -0.047 RESID 737 (F): C 175.500 175.500 175.053 0.447 RESID 737 (F): CA 56.913 56.913 57.400 -0.487 RESID 737 (F): CB 43.468 43.468 43.296 0.172 RESID 737 (F): H 9.079 9.079 8.487 0.592 RESID 738 (D): N 119.264 119.264 121.160 -1.896 RESID 738 (D): HA 4.717 4.717 3.643 1.074 RESID 738 (D): C 176.014 176.014 176.285 -0.271 RESID 738 (D): CA 55.645 55.645 56.576 -0.931 RESID 738 (D): CB 41.720 41.720 41.242 0.478 RESID 738 (D): H 9.332 9.332 8.929 0.403 RESID 739 (S): N 108.541 108.541 111.999 -3.458 RESID 739 (S): HA 4.649 4.649 4.740 -0.091 RESID 739 (S): C 173.719 173.719 174.575 -0.856 RESID 739 (S): CA 57.148 57.148 56.325 0.823 RESID 739 (S): CB 66.475 66.475 66.336 0.139 RESID 739 (S): H 7.379 7.379 7.656 -0.277 RESID 740 (L): N 122.926 122.926 124.041 -1.115 RESID 740 (L): HA 3.756 3.756 4.073 -0.317 RESID 740 (L): C 177.267 177.267 177.979 -0.712 RESID 740 (L): CA 57.834 57.834 58.181 -0.347 RESID 740 (L): CB 40.583 40.583 42.085 -1.502 RESID 740 (L): H 8.939 8.939 9.149 -0.210 RESID 741 (L): N 116.722 116.722 118.364 -1.642 RESID 741 (L): HA 3.775 3.775 3.779 -0.004 RESID 741 (L): C 177.528 177.528 178.198 -0.670 RESID 741 (L): CA 58.139 58.139 58.360 -0.221 RESID 741 (L): CB 41.677 41.677 41.344 0.333 RESID 741 (L): H 7.814 7.814 7.995 -0.181 RESID 742 (E): N 116.747 116.747 119.301 -2.554 RESID 742 (E): HA 3.867 3.867 3.914 -0.047 RESID 742 (E): C 178.282 178.282 178.496 -0.214 RESID 742 (E): CA 59.139 59.139 59.033 0.106 RESID 742 (E): CB 30.433 30.433 29.389 1.044 RESID 742 (E): H 7.541 7.541 7.401 0.140 RESID 743 (L): N 122.157 122.157 120.457 1.700 RESID 743 (L): HA 1.963 1.963 2.714 -0.751 RESID 743 (L): C 177.315 177.315 178.294 -0.979 RESID 743 (L): CA 58.739 58.739 57.550 1.189 RESID 743 (L): CB 41.715 41.715 41.810 -0.095 RESID 743 (L): H 7.076 7.076 7.174 -0.098 RESID 744 (V): N 119.754 119.754 117.792 1.962 RESID 744 (V): HA 2.790 2.790 3.391 -0.601 RESID 744 (V): C 177.621 177.621 178.267 -0.646 RESID 744 (V): CA 66.844 66.844 66.104 0.740 RESID 744 (V): CB 30.965 30.965 30.105 0.860 RESID 744 (V): H 8.116 8.116 7.421 0.695 RESID 745 (E): N 116.169 116.169 119.643 -3.474 RESID 745 (E): HA 3.715 3.715 3.877 -0.162 RESID 745 (E): C 179.560 179.560 178.910 0.650 RESID 745 (E): CA 59.322 59.322 59.805 -0.483 RESID 745 (E): CB 29.086 29.086 29.218 -0.132 RESID 745 (E): H 8.168 8.168 7.297 0.871 RESID 746 (Y): N 120.022 120.022 120.340 -0.318 RESID 746 (Y): HA 4.093 4.093 4.122 -0.029 RESID 746 (Y): C 180.010 180.010 178.588 1.422 RESID 746 (Y): CA 62.594 62.594 61.707 0.887 RESID 746 (Y): CB 38.828 38.828 38.736 0.092 RESID 746 (Y): H 7.774 7.774 7.653 0.121 RESID 747 (Y): N 118.480 118.480 117.897 0.583 RESID 747 (Y): HA 5.055 5.055 4.545 0.510 RESID 747 (Y): C 175.796 175.796 178.656 -2.860 RESID 747 (Y): CA 61.137 61.137 61.254 -0.117 RESID 747 (Y): CB 36.930 36.930 38.269 -1.339 RESID 747 (Y): H 7.782 7.782 8.474 -0.692 RESID 748 (Q): N 118.696 118.696 119.217 -0.521 RESID 748 (Q): HA 4.389 4.389 3.772 0.617 RESID 748 (Q): C 177.777 177.777 176.635 1.142 RESID 748 (Q): CA 57.717 57.717 59.243 -1.526 RESID 748 (Q): CB 28.520 28.520 28.714 -0.194 RESID 748 (Q): H 7.838 7.838 8.142 -0.304 RESID 749 (C): N 111.118 111.118 113.328 -2.210 RESID 749 (C): HA 4.602 4.602 4.437 0.165 RESID 749 (C): C 172.887 172.887 173.439 -0.552 RESID 749 (C): CA 57.434 57.434 57.971 -0.537 RESID 749 (C): CB 29.266 29.266 27.050 2.216 RESID 749 (C): H 7.145 7.145 7.468 -0.323 RESID 750 (H): N 120.227 120.227 119.505 0.722 RESID 750 (H): HA 4.332 4.332 4.605 -0.273 RESID 750 (H): C 171.842 171.842 173.455 -1.613 RESID 750 (H): CA 55.077 55.077 55.012 0.065 RESID 750 (H): CB 29.376 29.376 32.650 -3.274 RESID 750 (H): H 7.470 7.470 7.720 -0.250 RESID 751 (S): N 113.120 113.120 120.560 -7.440 RESID 751 (S): HA 3.782 3.782 4.432 -0.650 RESID 751 (S): C 176.653 176.653 175.422 1.231 RESID 751 (S): CA 57.812 57.812 59.681 -1.869 RESID 751 (S): CB 62.783 62.783 63.966 -1.183 RESID 751 (S): H 8.404 8.404 8.835 -0.431 RESID 752 (L): N 127.293 127.293 123.451 3.842 RESID 752 (L): HA 4.069 4.069 4.698 -0.629 RESID 752 (L): C 177.524 177.524 177.859 -0.335 RESID 752 (L): CA 57.396 57.396 55.097 2.299 RESID 752 (L): CB 42.487 42.487 40.751 1.736 RESID 752 (L): H 8.553 8.553 8.374 0.179 RESID 753 (K): N 122.249 122.249 119.056 3.193 RESID 753 (K): HA 4.328 4.328 4.485 -0.157 RESID 753 (K): C 176.426 176.426 178.136 -1.710 RESID 753 (K): CA 57.554 57.554 58.507 -0.952 RESID 753 (K): CB 32.174 32.174 31.208 0.966 RESID 753 (K): H 8.303 8.303 8.356 -0.053 RESID 754 (E): N 115.401 115.401 117.948 -2.547 RESID 754 (E): HA 4.085 4.085 4.065 0.020 RESID 754 (E): C 176.838 176.838 177.308 -0.470 RESID 754 (E): CA 58.097 58.097 58.540 -0.443 RESID 754 (E): CB 29.500 29.500 29.324 0.176 RESID 754 (E): H 7.188 7.188 8.377 -1.189 RESID 755 (S): N 113.852 113.852 113.122 0.730 RESID 755 (S): HA 4.402 4.402 4.393 0.009 RESID 755 (S): C 172.067 172.067 174.170 -2.103 RESID 755 (S): CA 59.448 59.448 59.451 -0.003 RESID 755 (S): CB 65.680 65.680 64.877 0.803 RESID 755 (S): H 7.838 7.838 7.751 0.087 RESID 756 (F): N 121.742 121.742 122.497 -0.755 RESID 756 (F): HA 4.570 4.570 4.763 -0.193 RESID 756 (F): C 174.941 174.941 175.853 -0.912 RESID 756 (F): CA 56.748 56.748 56.712 0.036 RESID 756 (F): CB 40.281 40.281 38.949 1.332 RESID 756 (F): H 8.223 8.223 8.745 -0.522 RESID 757 (K): N 122.713 122.713 124.310 -1.597 RESID 757 (K): HA 4.071 4.071 4.095 -0.024 RESID 757 (K): C 176.793 176.793 177.563 -0.770 RESID 757 (K): CA 59.157 59.157 59.221 -0.064 RESID 757 (K): CB 32.333 32.333 32.133 0.200 RESID 757 (K): H 8.388 8.388 8.647 -0.259 RESID 758 (Q): N 114.972 114.972 116.744 -1.772 RESID 758 (Q): HA 4.161 4.161 4.408 -0.247 RESID 758 (Q): C 175.591 175.591 175.833 -0.242 RESID 758 (Q): CA 56.469 56.469 56.556 -0.087 RESID 758 (Q): CB 27.987 27.987 29.456 -1.469 RESID 758 (Q): H 8.662 8.662 8.297 0.365 RESID 759 (L): N 124.472 124.472 122.036 2.436 RESID 759 (L): HA 3.679 3.679 4.454 -0.775 RESID 759 (L): C 173.228 173.228 174.782 -1.554 RESID 759 (L): CA 52.325 52.325 54.597 -2.272 RESID 759 (L): CB 41.512 41.512 42.520 -1.008 RESID 759 (L): H 7.884 7.884 7.276 0.608 RESID 760 (D): N 119.321 119.321 125.448 -6.127 RESID 760 (D): HA 4.485 4.485 4.842 -0.357 RESID 760 (D): C 173.467 173.467 174.401 -0.934 RESID 760 (D): CA 52.125 52.125 53.163 -1.038 RESID 760 (D): CB 39.028 39.028 41.551 -2.523 RESID 760 (D): H 6.594 6.594 8.517 -1.923 RESID 761 (T): N 117.213 117.213 115.801 1.412 RESID 761 (T): HA 4.643 4.643 4.297 0.346 RESID 761 (T): C 172.158 172.158 173.551 -1.393 RESID 761 (T): CA 60.197 60.197 61.081 -0.884 RESID 761 (T): CB 69.046 69.046 69.654 -0.609 RESID 761 (T): H 7.637 7.637 7.523 0.114 RESID 762 (T): N 114.193 114.193 116.104 -1.911 RESID 762 (T): HA 4.569 4.569 4.379 0.190 RESID 762 (T): C 175.698 175.698 174.422 1.276 RESID 762 (T): CA 60.808 60.808 59.495 1.313 RESID 762 (T): CB 70.636 70.636 70.405 0.231 RESID 762 (T): H 7.284 7.284 8.206 -0.922 RESID 763 (L): N 117.473 117.473 122.011 -4.538 RESID 763 (L): HA 3.463 3.463 3.681 -0.218 RESID 763 (L): C 174.348 174.348 176.597 -2.249 RESID 763 (L): CA 53.982 53.982 55.148 -1.166 RESID 763 (L): CB 35.683 35.683 39.086 -3.403 RESID 763 (L): H 8.093 8.093 8.185 -0.092 RESID 764 (K): N 127.491 127.491 122.757 4.734 RESID 764 (K): HA 3.958 3.958 3.788 0.170 RESID 764 (K): C 176.734 176.734 176.395 0.339 RESID 764 (K): CA 59.696 59.696 58.676 1.020 RESID 764 (K): CB 35.167 35.167 33.277 1.890 RESID 764 (K): H 7.118 7.118 7.984 -0.866 RESID 765 (Y): N 115.804 115.804 115.562 0.242 RESID 765 (Y): HA 5.464 5.464 5.135 0.329 RESID 765 (Y): C 172.048 172.048 173.073 -1.025 RESID 765 (Y): CA 52.519 52.519 54.819 -2.300 RESID 765 (Y): CB 40.376 40.376 38.821 1.555 RESID 765 (Y): H 7.848 7.848 7.754 0.094 RESID 766 (P): HA 3.626 3.626 3.684 -0.059 RESID 766 (P): C 180.469 180.469 177.634 2.835 RESID 767 (Y): N 122.791 122.791 119.469 3.322 RESID 767 (Y): HA 3.784 3.784 4.206 -0.422 RESID 767 (Y): C 174.575 174.575 177.743 -3.168 RESID 767 (Y): CA 60.986 60.986 61.188 -0.202 RESID 767 (Y): CB 37.626 37.626 38.233 -0.607 RESID 767 (Y): H 8.306 8.306 8.269 0.037 RESID 768 (K): N 118.817 118.817 117.180 1.637 RESID 768 (K): HA 3.903 3.903 4.236 -0.333 RESID 768 (K): C 176.259 176.259 176.695 -0.436 RESID 768 (K): CA 56.595 56.595 58.196 -1.601 RESID 768 (K): CB 32.605 32.605 33.539 -0.934 RESID 768 (K): H 6.785 6.785 8.407 -1.622 RESID 769 (S): N 114.539 114.539 109.504 5.035 RESID 769 (S): HA 4.317 4.317 4.494 -0.177 RESID 769 (S): C 174.092 174.092 172.761 1.331 RESID 769 (S): CA 58.647 58.647 58.784 -0.137 RESID 769 (S): CB 63.883 63.883 64.548 -0.665 RESID 769 (S): H 7.765 7.765 8.029 -0.264 RESID 770 (R): N 122.458 122.458 120.133 2.325 RESID 770 (R): HA 4.322 4.322 4.708 -0.386 RESID 770 (R): C 175.130 175.130 174.920 0.210 RESID 770 (R): CA 55.664 55.664 55.700 -0.036 RESID 770 (R): CB 30.880 30.880 30.830 0.050 RESID 770 (R): H 8.082 8.082 8.133 -0.051 N HA C CA CB H RESID 662 (P): ----- -0.061 0.842 -0.080 -0.232 ----- RESID 663 (S): -3.864 -0.172 1.086 0.407 0.303 -0.169 RESID 664 (R): -0.333 0.336 0.187 -1.019 2.434 -0.365 RESID 665 (E): 3.891 -0.133 -0.311 -0.123 -0.199 0.162 RESID 666 (I): 5.321 -0.487 0.174 0.558 -1.329 0.691 RESID 667 (D): -1.809 -0.231 1.424 -1.140 0.492 -0.513 RESID 668 (Y): 4.365 -0.091 -0.021 1.340 -1.403 0.092 RESID 669 (T): 0.707 0.295 0.160 1.270 0.167 0.123 RESID 670 (A): -2.653 0.008 -0.039 -0.835 0.688 0.294 RESID 671 (Y): 0.342 0.101 1.515 0.197 -0.257 0.545 RESID 672 (P): ----- -0.205 -1.854 0.323 -0.410 ----- RESID 673 (W): -4.279 -0.450 1.496 -1.878 3.478 -1.140 RESID 674 (F): 1.796 -0.043 0.309 2.449 -1.972 0.169 RESID 675 (A): 3.021 0.286 0.317 -0.714 0.385 0.994 RESID 676 (G): ----- ----- -0.235 1.759 ----- ----- RESID 677 (N): 3.583 0.155 -0.196 -0.407 -0.084 0.174 RESID 678 (M): 1.234 -0.417 0.038 2.351 1.148 -0.812 RESID 679 (E): 5.464 -0.340 0.968 0.557 0.021 0.193 RESID 680 (R): 2.886 -0.721 -1.129 1.276 -0.454 0.408 RESID 681 (Q): -1.459 -0.095 0.047 0.392 -0.469 0.517 RESID 682 (Q): 0.378 -0.020 -0.206 -0.785 -0.284 -1.279 RESID 683 (T): -0.720 -0.328 ----- -0.581 -0.875 0.027 RESID 684 (D): 1.668 -0.197 0.012 0.376 -1.197 0.412 RESID 685 (N): -2.663 -0.215 -0.777 -0.107 -0.357 -0.117 RESID 686 (L): -1.255 0.245 0.681 -0.117 1.302 -0.617 RESID 687 (L): -1.648 0.083 0.160 -0.573 1.046 0.412 RESID 688 (K): 0.516 -0.284 -0.927 1.410 -0.596 -0.144 RESID 689 (S): -1.858 0.153 -1.149 -1.685 -0.436 -0.016 RESID 690 (H): -1.982 0.137 -1.263 -0.967 1.621 0.282 RESID 691 (A): -2.922 -0.017 2.155 -0.413 0.578 0.108 RESID 692 (S): 2.598 -0.322 0.928 1.622 1.270 0.431 RESID 693 (G): 2.267 ----- 2.019 -0.785 ----- 1.379 RESID 694 (T): 2.734 -0.022 -0.261 2.647 -3.761 0.684 RESID 695 (Y): 0.417 0.453 -1.497 0.237 3.018 0.838 RESID 696 (L): -0.125 0.134 -0.297 -0.597 0.540 0.179 RESID 697 (I): 2.343 0.247 -1.772 -0.655 -1.757 0.879 RESID 698 (R): -2.493 0.638 -1.107 -2.338 0.836 0.116 RESID 699 (E): 2.435 0.469 0.944 -0.839 0.613 0.429 RESID 700 (R): -0.843 -0.035 ----- ----- ----- 0.955 RESID 701 (P): ----- -0.405 0.050 1.036 -0.977 ----- RESID 702 (A): -0.718 0.228 -0.431 -0.689 1.422 -0.356 RESID 703 (E): 0.871 0.332 0.697 ----- ----- -1.064 RESID 704 (A): 7.409 0.291 2.462 ----- ----- 0.477 RESID 705 (E): ----- -0.120 -0.337 ----- ----- -0.129 RESID 706 (R): 1.210 0.101 -0.544 ----- ----- -0.333 RESID 707 (F): -2.792 0.930 0.932 ----- ----- 0.799 RESID 708 (A): -2.360 -0.003 0.836 0.120 -0.787 0.251 RESID 709 (I): -0.962 -0.149 0.234 0.228 -0.749 0.714 RESID 710 (S): 4.383 -0.064 -0.537 1.497 -0.677 0.176 RESID 711 (I): -2.638 0.115 0.075 -1.427 -0.505 0.737 RESID 712 (K): 3.301 -0.444 -0.190 -0.369 0.210 0.283 RESID 713 (F): 4.178 0.141 -0.347 1.314 -1.983 0.874 RESID 714 (N): 2.186 -0.216 -0.241 0.788 -2.015 -0.059 RESID 715 (D): 3.704 0.332 -0.285 -0.631 0.041 -0.126 RESID 716 (E): 2.297 0.036 -0.703 0.139 -0.100 0.201 RESID 717 (V): -1.595 -0.084 0.133 0.632 0.596 -0.029 RESID 718 (K): 0.991 0.276 -0.516 -1.786 -0.214 1.119 RESID 719 (H): 0.077 0.130 0.248 0.347 3.439 0.068 RESID 720 (I): 2.409 -0.068 -0.278 -1.816 2.097 1.164 RESID 721 (K): 0.881 -0.320 -0.886 1.857 -0.168 0.240 RESID 722 (V): -0.452 -0.138 -0.082 0.552 -2.090 0.147 RESID 723 (V): 1.969 -0.403 -1.013 1.214 -0.777 0.578 RESID 724 (E): -1.556 -0.156 0.034 -0.598 0.639 -0.309 RESID 725 (K): 1.313 -0.102 0.241 0.203 -0.496 -0.361 RESID 726 (D): 4.211 -0.196 -0.980 0.221 -0.098 0.597 RESID 727 (N): -2.905 -0.143 0.404 -0.101 -1.230 -0.309 RESID 728 (W): 3.535 0.415 0.458 0.223 0.975 0.248 RESID 729 (I): 1.090 0.424 1.508 -0.731 -0.494 0.562 RESID 730 (H): -3.405 -0.018 -0.613 1.756 1.427 0.084 RESID 731 (I): -3.812 0.482 ----- 0.194 0.387 0.574 RESID 732 (T): 3.881 0.328 -0.061 -0.833 -1.145 0.821 RESID 733 (E): 3.432 -1.357 -0.756 1.977 -0.515 0.010 RESID 734 (A): -4.120 -0.340 -0.166 0.272 0.392 -0.523 RESID 735 (K): 1.208 -0.171 -2.121 -1.570 -1.876 -0.692 RESID 736 (K): 0.363 -0.035 -0.369 -0.370 0.894 -0.126 RESID 737 (F): -2.141 -0.047 0.447 -0.487 0.172 0.592 RESID 738 (D): -1.896 1.074 -0.271 -0.931 0.478 0.403 RESID 739 (S): -3.458 -0.091 -0.856 0.823 0.139 -0.277 RESID 740 (L): -1.115 -0.317 -0.712 -0.347 -1.502 -0.210 RESID 741 (L): -1.642 -0.004 -0.670 -0.221 0.333 -0.181 RESID 742 (E): -2.554 -0.047 -0.214 0.106 1.044 0.140 RESID 743 (L): 1.700 -0.751 -0.979 1.189 -0.095 -0.098 RESID 744 (V): 1.962 -0.601 -0.646 0.740 0.860 0.695 RESID 745 (E): -3.474 -0.162 0.650 -0.483 -0.132 0.871 RESID 746 (Y): -0.318 -0.029 1.422 0.887 0.092 0.121 RESID 747 (Y): 0.583 0.510 -2.860 -0.117 -1.339 -0.692 RESID 748 (Q): -0.521 0.617 1.142 -1.526 -0.194 -0.304 RESID 749 (C): -2.210 0.165 -0.552 -0.537 2.216 -0.323 RESID 750 (H): 0.722 -0.273 -1.613 0.065 -3.274 -0.250 RESID 751 (S): -7.440 -0.650 1.231 -1.869 -1.183 -0.431 RESID 752 (L): 3.842 -0.629 -0.335 2.299 1.736 0.179 RESID 753 (K): 3.193 -0.157 -1.710 -0.952 0.966 -0.053 RESID 754 (E): -2.547 0.020 -0.470 -0.443 0.176 -1.189 RESID 755 (S): 0.730 0.009 -2.103 -0.003 0.803 0.087 RESID 756 (F): -0.755 -0.193 -0.912 0.036 1.332 -0.522 RESID 757 (K): -1.597 -0.024 -0.770 -0.064 0.200 -0.259 RESID 758 (Q): -1.772 -0.247 -0.242 -0.087 -1.469 0.365 RESID 759 (L): 2.436 -0.775 -1.554 -2.272 -1.008 0.608 RESID 760 (D): -6.127 -0.357 -0.934 -1.038 -2.523 -1.923 RESID 761 (T): 1.412 0.346 -1.393 -0.884 -0.609 0.114 RESID 762 (T): -1.911 0.190 1.276 1.313 0.231 -0.922 RESID 763 (L): -4.538 -0.218 -2.249 -1.166 -3.403 -0.092 RESID 764 (K): 4.734 0.170 0.339 1.020 1.890 -0.866 RESID 765 (Y): 0.242 0.329 -1.025 -2.300 1.555 0.094 RESID 766 (P): ----- -0.059 2.835 ----- ----- ----- RESID 767 (Y): 3.322 -0.422 -3.168 -0.202 -0.607 0.037 RESID 768 (K): 1.637 -0.333 -0.436 -1.601 -0.934 -1.622 RESID 769 (S): 5.035 -0.177 1.331 -0.137 -0.665 -0.264 RESID 770 (R): 2.325 -0.386 0.210 -0.036 0.050 -0.051 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 104 Average Difference: -0.318 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 112 Average Difference: 0.045 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 106 Average Difference: 0.156 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 103 Average Difference: 0.040 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 101 Average Difference: 0.055 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 105 Average Difference: -0.058 +/- 0.585 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.912 0.634 RESID 660 (R): HA 4.576 4.576 4.552 0.024 RESID 660 (R): CA 53.850 53.850 54.843 -0.993 RESID 660 (R): CB 30.347 30.347 30.067 0.280 RESID 660 (R): H 8.258 8.258 8.233 0.025 RESID 662 (P): HA 4.356 4.356 4.521 -0.165 RESID 662 (P): C 177.047 177.047 176.917 0.130 RESID 662 (P): CA 63.221 63.221 62.831 0.390 RESID 662 (P): CB 31.975 31.975 32.395 -0.420 RESID 663 (S): N 116.108 116.108 118.586 -2.478 RESID 663 (S): HA 4.335 4.335 4.444 -0.109 RESID 663 (S): C 174.708 174.708 175.243 -0.535 RESID 663 (S): CA 58.639 58.639 59.467 -0.828 RESID 663 (S): CB 63.849 63.849 63.551 0.298 RESID 663 (S): H 8.385 8.385 8.556 -0.171 RESID 664 (R): N 122.132 122.132 121.510 0.622 RESID 664 (R): HA 4.319 4.319 4.564 -0.245 RESID 664 (R): C 175.951 175.951 174.621 1.330 RESID 664 (R): CA 55.931 55.931 55.752 0.179 RESID 664 (R): CB 30.832 30.832 29.887 0.945 RESID 664 (R): H 8.347 8.347 8.052 0.295 RESID 665 (E): N 122.268 122.268 121.130 1.138 RESID 665 (E): HA 4.262 4.262 4.559 -0.297 RESID 665 (E): C 175.809 175.809 175.255 0.554 RESID 665 (E): CA 56.170 56.170 55.523 0.647 RESID 665 (E): CB 29.908 29.908 31.898 -1.990 RESID 665 (E): H 8.336 8.336 8.160 0.176 RESID 666 (I): N 123.984 123.984 123.587 0.397 RESID 666 (I): HA 3.780 3.780 3.903 -0.123 RESID 666 (I): C 174.325 174.325 175.726 -1.401 RESID 666 (I): CA 60.809 60.809 61.315 -0.506 RESID 666 (I): CB 39.233 39.233 37.878 1.355 RESID 666 (I): H 7.920 7.920 8.238 -0.318 RESID 667 (D): N 124.228 124.228 127.682 -3.454 RESID 667 (D): HA 4.568 4.568 4.770 -0.202 RESID 667 (D): C 177.001 177.001 176.167 0.834 RESID 667 (D): CA 51.991 51.991 53.243 -1.252 RESID 667 (D): CB 40.310 40.310 39.908 0.402 RESID 667 (D): H 8.072 8.072 8.451 -0.379 RESID 668 (Y): N 125.329 125.329 120.255 5.074 RESID 668 (Y): HA 4.128 4.128 3.790 0.338 RESID 668 (Y): C 175.901 175.901 177.274 -1.373 RESID 668 (Y): CA 60.557 60.557 60.764 -0.207 RESID 668 (Y): CB 36.166 36.166 37.666 -1.500 RESID 668 (Y): H 8.493 8.493 7.677 0.816 RESID 669 (T): N 108.533 108.533 111.360 -2.827 RESID 669 (T): HA 4.082 4.082 3.241 0.841 RESID 669 (T): C 175.170 175.170 175.075 0.095 RESID 669 (T): CA 64.701 64.701 63.882 0.819 RESID 669 (T): CB 68.924 68.924 67.646 1.278 RESID 669 (T): H 7.948 7.948 7.884 0.064 RESID 670 (A): N 121.252 121.252 121.683 -0.431 RESID 670 (A): HA 4.023 4.023 4.268 -0.245 RESID 670 (A): C 177.747 177.747 177.659 0.088 RESID 670 (A): CA 52.499 52.499 52.494 0.005 RESID 670 (A): CB 19.227 19.227 19.126 0.101 RESID 670 (A): H 7.366 7.366 7.405 -0.039 RESID 671 (Y): N 117.895 117.895 118.975 -1.080 RESID 671 (Y): HA 4.252 4.252 4.217 0.035 RESID 671 (Y): C 176.545 176.545 175.153 1.392 RESID 671 (Y): CA 56.472 56.472 56.792 -0.320 RESID 671 (Y): CB 36.559 36.559 37.364 -0.805 RESID 671 (Y): H 7.490 7.490 7.552 -0.062 RESID 672 (P): HA 4.300 4.300 4.178 0.122 RESID 672 (P): C 173.638 173.638 177.053 -3.415 RESID 672 (P): CA 63.751 63.751 64.838 -1.087 RESID 672 (P): CB 31.244 31.244 32.034 -0.790 RESID 673 (W): N 109.940 109.940 115.282 -5.342 RESID 673 (W): HA 4.706 4.706 4.719 -0.013 RESID 673 (W): C 175.471 175.471 177.252 -1.781 RESID 673 (W): CA 52.850 52.850 55.991 -3.141 RESID 673 (W): CB 32.436 32.436 28.952 3.484 RESID 673 (W): H 6.184 6.184 7.493 -1.309 RESID 674 (F): N 123.228 123.228 120.296 2.932 RESID 674 (F): HA 5.101 5.101 4.588 0.513 RESID 674 (F): C 174.684 174.684 175.253 -0.569 RESID 674 (F): CA 59.566 59.566 59.322 0.244 RESID 674 (F): CB 39.968 39.968 40.200 -0.232 RESID 674 (F): H 7.585 7.585 7.752 -0.167 RESID 675 (A): N 130.573 130.573 126.390 4.183 RESID 675 (A): HA 4.842 4.842 4.737 0.105 RESID 675 (A): C 177.161 177.161 177.023 0.138 RESID 675 (A): CA 51.168 51.168 52.022 -0.854 RESID 675 (A): CB 21.968 21.968 21.069 0.899 RESID 675 (A): H 9.004 9.004 8.740 0.264 RESID 676 (G): C 174.000 174.000 173.325 0.675 RESID 676 (G): CA 46.490 46.490 44.714 1.776 RESID 677 (N): N 124.182 124.182 120.815 3.367 RESID 677 (N): HA 5.006 5.006 4.883 0.123 RESID 677 (N): C 174.916 174.916 174.664 0.252 RESID 677 (N): CA 52.605 52.605 53.117 -0.512 RESID 677 (N): CB 37.065 37.065 37.764 -0.699 RESID 677 (N): H 8.657 8.657 8.624 0.033 RESID 678 (M): N 122.806 122.806 121.362 1.444 RESID 678 (M): HA 4.173 4.173 4.569 -0.396 RESID 678 (M): C 175.317 175.317 175.807 -0.490 RESID 678 (M): CA 56.274 56.274 54.694 1.580 RESID 678 (M): CB 35.581 35.581 34.739 0.842 RESID 678 (M): H 7.158 7.158 7.568 -0.410 RESID 679 (E): N 124.655 124.655 121.629 3.026 RESID 679 (E): HA 4.201 4.201 4.215 -0.014 RESID 679 (E): C 178.105 178.105 177.951 0.154 RESID 679 (E): CA 56.016 56.016 57.185 -1.169 RESID 679 (E): CB 30.890 30.890 30.626 0.264 RESID 679 (E): H 8.687 8.687 8.603 0.084 RESID 680 (R): N 125.764 125.764 122.675 3.089 RESID 680 (R): HA 3.280 3.280 3.980 -0.700 RESID 680 (R): C 177.559 177.559 178.230 -0.671 RESID 680 (R): CA 61.054 61.054 60.137 0.917 RESID 680 (R): CB 29.868 29.868 30.055 -0.187 RESID 680 (R): H 9.191 9.191 8.856 0.335 RESID 681 (Q): N 118.109 118.109 118.683 -0.574 RESID 681 (Q): HA 3.993 3.993 3.972 0.021 RESID 681 (Q): C 178.252 178.252 178.263 -0.011 RESID 681 (Q): CA 59.599 59.599 60.016 -0.417 RESID 681 (Q): CB 27.765 27.765 28.048 -0.283 RESID 681 (Q): H 9.085 9.085 8.694 0.391 RESID 682 (Q): N 118.128 118.128 117.920 0.208 RESID 682 (Q): HA 4.051 4.051 4.115 -0.064 RESID 682 (Q): C 178.328 178.328 178.709 -0.381 RESID 682 (Q): CA 58.765 58.765 58.845 -0.080 RESID 682 (Q): CB 28.232 28.232 28.580 -0.348 RESID 682 (Q): H 7.287 7.287 7.974 -0.687 RESID 683 (T): N 116.436 116.436 116.742 -0.306 RESID 683 (T): HA 3.641 3.641 3.917 -0.276 RESID 683 (T): CA 67.504 67.504 66.901 0.603 RESID 683 (T): CB 67.667 67.667 68.321 -0.654 RESID 683 (T): H 7.813 7.813 8.132 -0.319 RESID 684 (D): N 123.084 123.084 121.635 1.449 RESID 684 (D): HA 4.228 4.228 4.402 -0.174 RESID 684 (D): C 178.426 178.426 178.416 0.010 RESID 684 (D): CA 58.020 58.020 57.766 0.254 RESID 684 (D): CB 39.826 39.826 41.102 -1.276 RESID 684 (D): H 8.384 8.384 8.536 -0.152 RESID 685 (N): N 116.068 116.068 117.716 -1.648 RESID 685 (N): HA 4.319 4.319 4.523 -0.204 RESID 685 (N): C 177.207 177.207 177.798 -0.591 RESID 685 (N): CA 55.747 55.747 55.256 0.491 RESID 685 (N): CB 38.197 38.197 38.191 0.007 RESID 685 (N): H 7.667 7.667 7.923 -0.256 RESID 686 (L): N 120.906 120.906 120.118 0.788 RESID 686 (L): HA 4.169 4.169 4.242 -0.073 RESID 686 (L): C 179.394 179.394 178.429 0.965 RESID 686 (L): CA 57.821 57.821 57.954 -0.133 RESID 686 (L): CB 42.692 42.692 41.914 0.778 RESID 686 (L): H 7.993 7.993 7.785 0.208 RESID 687 (L): N 114.941 114.941 116.041 -1.100 RESID 687 (L): HA 4.051 4.051 4.809 -0.758 RESID 687 (L): C 178.742 178.742 177.456 1.286 RESID 687 (L): CA 56.437 56.437 54.087 2.350 RESID 687 (L): CB 42.842 42.842 41.086 1.756 RESID 687 (L): H 8.166 8.166 7.710 0.456 RESID 688 (K): N 118.446 118.446 120.709 -2.263 RESID 688 (K): HA 3.713 3.713 4.126 -0.413 RESID 688 (K): C 177.260 177.260 177.400 -0.140 RESID 688 (K): CA 60.478 60.478 59.241 1.237 RESID 688 (K): CB 32.084 32.084 31.934 0.150 RESID 688 (K): H 7.635 7.635 7.648 -0.013 RESID 689 (S): N 111.039 111.039 113.398 -2.359 RESID 689 (S): HA 4.417 4.417 4.684 -0.267 RESID 689 (S): C 174.495 174.495 173.473 1.022 RESID 689 (S): CA 58.387 58.387 57.272 1.115 RESID 689 (S): CB 63.281 63.281 63.423 -0.142 RESID 689 (S): H 7.709 7.709 8.157 -0.448 RESID 690 (H): N 120.253 120.253 120.890 -0.637 RESID 690 (H): HA 4.576 4.576 4.819 -0.243 RESID 690 (H): C 173.913 173.913 173.913 0.000 RESID 690 (H): CA 56.076 56.076 56.215 -0.139 RESID 690 (H): CB 31.853 31.853 32.455 -0.601 RESID 690 (H): H 7.647 7.647 7.444 0.203 RESID 691 (A): N 120.403 120.403 123.143 -2.740 RESID 691 (A): HA 4.278 4.278 4.653 -0.375 RESID 691 (A): C 179.503 179.503 176.972 2.531 RESID 691 (A): CA 51.718 51.718 51.287 0.431 RESID 691 (A): CB 20.269 20.269 20.693 -0.424 RESID 691 (A): H 8.452 8.452 8.880 -0.428 RESID 692 (S): N 117.464 117.464 116.671 0.793 RESID 692 (S): HA 4.047 4.047 4.413 -0.366 RESID 692 (S): C 175.307 175.307 175.479 -0.172 RESID 692 (S): CA 60.434 60.434 60.018 0.416 RESID 692 (S): CB 63.132 63.132 62.828 0.304 RESID 692 (S): H 9.002 9.002 8.680 0.322 RESID 693 (G): N 113.364 113.364 113.865 -0.501 RESID 693 (G): C 174.739 174.739 174.470 0.269 RESID 693 (G): CA 44.850 44.850 45.013 -0.163 RESID 693 (G): H 9.873 9.873 8.848 1.025 RESID 694 (T): N 120.932 120.932 121.161 -0.229 RESID 694 (T): HA 5.923 5.923 5.212 0.711 RESID 694 (T): C 173.253 173.253 173.759 -0.506 RESID 694 (T): CA 63.429 63.429 63.390 0.039 RESID 694 (T): CB 68.091 68.091 68.559 -0.468 RESID 694 (T): H 8.240 8.240 7.593 0.647 RESID 695 (Y): N 123.567 123.567 124.460 -0.893 RESID 695 (Y): HA 5.976 5.976 5.325 0.651 RESID 695 (Y): C 171.737 171.737 173.101 -1.364 RESID 695 (Y): CA 55.235 55.235 54.897 0.338 RESID 695 (Y): CB 44.289 44.289 41.468 2.821 RESID 695 (Y): H 8.765 8.765 8.326 0.439 RESID 696 (L): N 115.294 115.294 116.642 -1.348 RESID 696 (L): HA 5.103 5.103 5.290 -0.187 RESID 696 (L): C 174.368 174.368 174.591 -0.223 RESID 696 (L): CA 53.832 53.832 54.165 -0.333 RESID 696 (L): CB 46.294 46.294 45.939 0.355 RESID 696 (L): H 9.008 9.008 8.996 0.012 RESID 697 (I): N 122.087 122.087 120.075 2.012 RESID 697 (I): HA 5.293 5.293 4.508 0.785 RESID 697 (I): C 173.625 173.625 174.693 -1.068 RESID 697 (I): CA 59.806 59.806 60.271 -0.465 RESID 697 (I): CB 38.766 38.766 40.858 -2.091 RESID 697 (I): H 9.276 9.276 8.220 1.056 RESID 698 (R): N 123.307 123.307 121.796 1.511 RESID 698 (R): HA 5.144 5.144 4.518 0.626 RESID 698 (R): C 173.789 173.789 174.445 -0.656 RESID 698 (R): CA 52.171 52.171 53.644 -1.472 RESID 698 (R): CB 33.426 33.426 34.317 -0.891 RESID 698 (R): H 9.032 9.032 8.801 0.231 RESID 699 (E): N 122.502 122.502 119.774 2.728 RESID 699 (E): HA 4.991 4.991 4.800 0.191 RESID 699 (E): C 175.788 175.788 174.950 0.838 RESID 699 (E): CA 54.839 54.839 55.704 -0.865 RESID 699 (E): CB 32.923 32.923 33.310 -0.387 RESID 699 (E): H 8.453 8.453 8.161 0.292 RESID 700 (R): N 125.039 125.039 123.109 1.930 RESID 700 (R): HA 4.654 4.654 4.843 -0.189 RESID 700 (R): H 8.844 8.844 7.934 0.910 RESID 701 (P): HA 4.215 4.215 4.457 -0.242 RESID 701 (P): C 176.485 176.485 175.931 0.554 RESID 701 (P): CA 64.030 64.030 62.312 1.718 RESID 701 (P): CB 31.450 31.450 32.347 -0.897 RESID 702 (A): N 120.718 120.718 121.123 -0.405 RESID 702 (A): HA 4.243 4.243 4.212 0.031 RESID 702 (A): C 176.924 176.924 177.426 -0.502 RESID 702 (A): CA 52.068 52.068 53.190 -1.122 RESID 702 (A): CB 19.427 19.427 18.730 0.697 RESID 702 (A): H 8.217 8.217 8.163 0.054 RESID 703 (E): N 118.107 118.107 122.305 -4.198 RESID 703 (E): HA 4.305 4.305 4.278 0.027 RESID 703 (E): C 176.308 176.308 175.909 0.399 RESID 703 (E): H 7.638 7.638 8.674 -1.036 RESID 704 (A): N 122.161 122.161 122.615 -0.454 RESID 704 (A): HA 4.135 4.135 4.400 -0.265 RESID 704 (A): C 178.439 178.439 176.754 1.685 RESID 704 (A): H 8.596 8.596 8.388 0.208 RESID 705 (E): HA 4.646 4.646 4.502 0.144 RESID 705 (E): C 175.340 175.340 176.137 -0.797 RESID 705 (E): H 7.642 7.642 8.127 -0.485 RESID 706 (R): N 122.871 122.871 123.871 -1.000 RESID 706 (R): HA 4.640 4.640 4.222 0.418 RESID 706 (R): C 175.645 175.645 175.631 0.014 RESID 706 (R): H 8.163 8.163 8.507 -0.344 RESID 707 (F): N 113.719 113.719 113.698 0.021 RESID 707 (F): HA 5.784 5.784 4.782 1.002 RESID 707 (F): C 174.536 174.536 174.020 0.516 RESID 707 (F): H 8.370 8.370 7.482 0.888 RESID 708 (A): N 119.650 119.650 121.563 -1.913 RESID 708 (A): HA 5.120 5.120 5.046 0.074 RESID 708 (A): C 175.964 175.964 175.175 0.789 RESID 708 (A): CA 51.013 51.013 50.542 0.471 RESID 708 (A): CB 21.880 21.880 22.740 -0.860 RESID 708 (A): H 8.868 8.868 8.413 0.455 RESID 709 (I): N 121.077 121.077 120.015 1.062 RESID 709 (I): HA 4.647 4.647 4.513 0.134 RESID 709 (I): C 175.049 175.049 174.743 0.306 RESID 709 (I): CA 60.499 60.499 60.143 0.356 RESID 709 (I): CB 39.996 39.996 41.998 -2.002 RESID 709 (I): H 9.130 9.130 8.656 0.474 RESID 710 (S): N 125.122 125.122 119.086 6.036 RESID 710 (S): HA 5.454 5.454 5.161 0.293 RESID 710 (S): C 172.024 172.024 172.353 -0.329 RESID 710 (S): CA 57.614 57.614 57.039 0.575 RESID 710 (S): CB 64.989 64.989 65.314 -0.325 RESID 710 (S): H 9.204 9.204 8.898 0.306 RESID 711 (I): N 121.512 121.512 124.625 -3.113 RESID 711 (I): HA 5.139 5.139 4.818 0.321 RESID 711 (I): C 173.093 173.093 172.937 0.156 RESID 711 (I): CA 57.633 57.633 58.992 -1.359 RESID 711 (I): CB 42.823 42.823 43.302 -0.479 RESID 711 (I): H 8.825 8.825 8.785 0.040 RESID 712 (K): N 128.814 128.814 124.597 4.217 RESID 712 (K): HA 4.755 4.755 5.062 -0.307 RESID 712 (K): C 174.850 174.850 174.732 0.118 RESID 712 (K): CA 54.245 54.245 54.551 -0.306 RESID 712 (K): CB 33.334 33.334 34.063 -0.729 RESID 712 (K): H 8.863 8.863 8.636 0.227 RESID 713 (F): N 130.119 130.119 126.046 4.073 RESID 713 (F): HA 4.868 4.868 4.798 0.070 RESID 713 (F): C 174.223 174.223 174.047 0.176 RESID 713 (F): CA 58.149 58.149 57.143 1.006 RESID 713 (F): CB 41.602 41.602 43.619 -2.017 RESID 713 (F): H 9.373 9.373 9.100 0.273 RESID 714 (N): N 125.766 125.766 124.960 0.806 RESID 714 (N): HA 3.898 3.898 4.259 -0.361 RESID 714 (N): C 173.945 173.945 174.488 -0.543 RESID 714 (N): CA 55.006 55.006 54.441 0.565 RESID 714 (N): CB 35.962 35.962 37.727 -1.765 RESID 714 (N): H 8.364 8.364 8.594 -0.230 RESID 715 (D): N 117.708 117.708 113.925 3.783 RESID 715 (D): HA 4.551 4.551 4.300 0.251 RESID 715 (D): C 174.766 174.766 174.551 0.215 RESID 715 (D): CA 55.045 55.045 55.948 -0.903 RESID 715 (D): CB 40.577 40.577 39.776 0.801 RESID 715 (D): H 8.536 8.536 8.629 -0.093 RESID 716 (E): N 118.715 118.715 116.911 1.804 RESID 716 (E): HA 4.665 4.665 4.622 0.043 RESID 716 (E): C 173.786 173.786 174.890 -1.104 RESID 716 (E): CA 54.942 54.942 55.169 -0.227 RESID 716 (E): CB 34.163 34.163 34.146 0.017 RESID 716 (E): H 7.873 7.873 7.648 0.225 RESID 717 (V): N 120.798 120.798 125.065 -4.267 RESID 717 (V): HA 4.373 4.373 4.368 0.005 RESID 717 (V): C 175.325 175.325 176.016 -0.691 RESID 717 (V): CA 61.939 61.939 62.206 -0.267 RESID 717 (V): CB 32.017 32.017 31.745 0.271 RESID 717 (V): H 8.473 8.473 8.622 -0.149 RESID 718 (K): N 127.136 127.136 127.645 -0.509 RESID 718 (K): HA 4.431 4.431 4.515 -0.084 RESID 718 (K): C 174.439 174.439 174.855 -0.416 RESID 718 (K): CA 52.809 52.809 54.542 -1.733 RESID 718 (K): CB 33.105 33.105 34.067 -0.962 RESID 718 (K): H 8.903 8.903 8.681 0.222 RESID 719 (H): N 119.956 119.956 120.708 -0.752 RESID 719 (H): HA 5.223 5.223 5.107 0.116 RESID 719 (H): C 175.173 175.173 174.715 0.458 RESID 719 (H): CA 55.160 55.160 55.090 0.070 RESID 719 (H): CB 32.882 32.882 30.550 2.332 RESID 719 (H): H 8.422 8.422 8.471 -0.049 RESID 720 (I): N 126.629 126.629 124.976 1.653 RESID 720 (I): HA 4.136 4.136 4.207 -0.071 RESID 720 (I): C 175.372 175.372 175.235 0.137 RESID 720 (I): CA 59.976 59.976 60.986 -1.010 RESID 720 (I): CB 41.028 41.028 39.373 1.655 RESID 720 (I): H 9.646 9.646 8.540 1.106 RESID 721 (K): N 127.276 127.276 124.960 2.316 RESID 721 (K): HA 4.227 4.227 4.571 -0.344 RESID 721 (K): C 174.877 174.877 175.465 -0.588 RESID 721 (K): CA 57.540 57.540 55.755 1.785 RESID 721 (K): CB 33.049 33.049 33.417 -0.368 RESID 721 (K): H 8.741 8.741 8.391 0.350 RESID 722 (V): N 123.343 123.343 122.987 0.356 RESID 722 (V): HA 4.173 4.173 4.341 -0.168 RESID 722 (V): C 174.522 174.522 174.719 -0.197 RESID 722 (V): CA 61.495 61.495 61.398 0.097 RESID 722 (V): CB 30.392 30.392 34.051 -3.659 RESID 722 (V): H 8.166 8.166 7.946 0.220 RESID 723 (V): N 127.934 127.934 126.685 1.249 RESID 723 (V): HA 4.146 4.146 4.433 -0.287 RESID 723 (V): C 174.212 174.212 174.569 -0.357 RESID 723 (V): CA 61.751 61.751 61.092 0.659 RESID 723 (V): CB 33.279 33.279 33.197 0.082 RESID 723 (V): H 8.469 8.469 8.174 0.295 RESID 724 (E): N 125.632 125.632 130.129 -4.497 RESID 724 (E): HA 5.156 5.156 4.874 0.282 RESID 724 (E): C 175.573 175.573 175.194 0.379 RESID 724 (E): CA 54.557 54.557 55.498 -0.942 RESID 724 (E): CB 32.441 32.441 30.640 1.801 RESID 724 (E): H 8.518 8.518 8.799 -0.281 RESID 725 (K): N 125.857 125.857 124.762 1.095 RESID 725 (K): HA 4.452 4.452 4.482 -0.030 RESID 725 (K): C 175.624 175.624 175.002 0.622 RESID 725 (K): CA 56.254 56.254 56.163 0.091 RESID 725 (K): CB 35.041 35.041 35.275 -0.234 RESID 725 (K): H 8.671 8.671 8.537 0.134 RESID 726 (D): N 127.302 127.302 120.065 7.237 RESID 726 (D): HA 4.191 4.191 4.404 -0.213 RESID 726 (D): C 174.291 174.291 175.416 -1.125 RESID 726 (D): CA 56.022 56.022 55.532 0.490 RESID 726 (D): CB 39.391 39.391 39.619 -0.228 RESID 726 (D): H 9.485 9.485 9.076 0.409 RESID 727 (N): N 110.250 110.250 112.691 -2.441 RESID 727 (N): HA 4.223 4.223 4.395 -0.172 RESID 727 (N): C 173.825 173.825 173.473 0.352 RESID 727 (N): CA 54.672 54.672 54.963 -0.291 RESID 727 (N): CB 37.344 37.344 38.291 -0.947 RESID 727 (N): H 8.344 8.344 8.743 -0.399 RESID 728 (W): N 119.098 119.098 115.433 3.665 RESID 728 (W): HA 5.316 5.316 5.061 0.255 RESID 728 (W): C 174.989 174.989 174.257 0.732 RESID 728 (W): CA 56.712 56.712 56.449 0.263 RESID 728 (W): CB 33.343 33.343 32.742 0.600 RESID 728 (W): H 8.050 8.050 7.709 0.341 RESID 729 (I): N 121.706 121.706 120.893 0.813 RESID 729 (I): HA 5.512 5.512 4.583 0.929 RESID 729 (I): C 175.265 175.265 173.753 1.512 RESID 729 (I): CA 58.794 58.794 59.461 -0.667 RESID 729 (I): CB 41.091 41.091 40.845 0.246 RESID 729 (I): H 9.298 9.298 9.373 -0.075 RESID 730 (H): N 121.063 121.063 123.093 -2.030 RESID 730 (H): HA 5.151 5.151 5.179 -0.028 RESID 730 (H): C 173.774 173.774 174.404 -0.630 RESID 730 (H): CA 56.519 56.519 55.528 0.992 RESID 730 (H): CB 32.509 32.509 31.947 0.562 RESID 730 (H): H 9.024 9.024 7.846 1.178 RESID 731 (I): N 112.363 112.363 114.838 -2.475 RESID 731 (I): HA 4.896 4.896 4.605 0.291 RESID 731 (I): CA 62.302 62.302 62.556 -0.255 RESID 731 (I): CB 39.387 39.387 38.681 0.706 RESID 731 (I): H 9.425 9.425 8.976 0.449 RESID 732 (T): N 117.292 117.292 113.121 4.171 RESID 732 (T): HA 4.679 4.679 4.508 0.171 RESID 732 (T): C 173.467 173.467 173.080 0.387 RESID 732 (T): CA 59.795 59.795 60.260 -0.465 RESID 732 (T): CB 69.896 69.896 71.193 -1.297 RESID 732 (T): H 8.421 8.421 7.768 0.653 RESID 733 (E): N 123.689 123.689 120.851 2.838 RESID 733 (E): HA 2.974 2.974 4.200 -1.226 RESID 733 (E): C 175.819 175.819 175.787 0.032 RESID 733 (E): CA 58.898 58.898 56.690 2.208 RESID 733 (E): CB 28.991 28.991 29.566 -0.575 RESID 733 (E): H 8.615 8.615 8.694 -0.079 RESID 734 (A): N 117.705 117.705 122.371 -4.666 RESID 734 (A): HA 3.912 3.912 4.268 -0.356 RESID 734 (A): C 177.024 177.024 177.090 -0.066 RESID 734 (A): CA 53.262 53.262 52.517 0.745 RESID 734 (A): CB 19.797 19.797 19.774 0.023 RESID 734 (A): H 7.654 7.654 7.960 -0.306 RESID 735 (K): N 119.239 119.239 120.193 -0.954 RESID 735 (K): HA 4.091 4.091 4.158 -0.067 RESID 735 (K): C 172.048 172.048 174.239 -2.191 RESID 735 (K): CA 54.373 54.373 55.296 -0.923 RESID 735 (K): CB 33.343 33.343 33.835 -0.492 RESID 735 (K): H 7.214 7.214 7.727 -0.513 RESID 736 (K): N 123.194 123.194 122.784 0.410 RESID 736 (K): HA 4.737 4.737 4.515 0.222 RESID 736 (K): C 174.901 174.901 175.385 -0.484 RESID 736 (K): CA 54.703 54.703 55.338 -0.635 RESID 736 (K): CB 35.093 35.093 33.208 1.885 RESID 736 (K): H 7.850 7.850 7.810 0.040 RESID 737 (F): N 117.645 117.645 122.874 -5.229 RESID 737 (F): HA 4.926 4.926 5.074 -0.148 RESID 737 (F): C 175.500 175.500 175.619 -0.119 RESID 737 (F): CA 56.913 56.913 57.392 -0.479 RESID 737 (F): CB 43.468 43.468 42.490 0.978 RESID 737 (F): H 9.079 9.079 8.803 0.276 RESID 738 (D): N 119.264 119.264 122.805 -3.541 RESID 738 (D): HA 4.717 4.717 3.992 0.725 RESID 738 (D): C 176.014 176.014 176.469 -0.455 RESID 738 (D): CA 55.645 55.645 56.224 -0.579 RESID 738 (D): CB 41.720 41.720 41.383 0.337 RESID 738 (D): H 9.332 9.332 8.914 0.418 RESID 739 (S): N 108.541 108.541 113.343 -4.802 RESID 739 (S): HA 4.649 4.649 4.682 -0.033 RESID 739 (S): C 173.719 173.719 174.386 -0.667 RESID 739 (S): CA 57.148 57.148 56.847 0.301 RESID 739 (S): CB 66.475 66.475 65.552 0.923 RESID 739 (S): H 7.379 7.379 8.068 -0.689 RESID 740 (L): N 122.926 122.926 125.199 -2.273 RESID 740 (L): HA 3.756 3.756 3.863 -0.107 RESID 740 (L): C 177.267 177.267 177.692 -0.425 RESID 740 (L): CA 57.834 57.834 57.877 -0.043 RESID 740 (L): CB 40.583 40.583 41.416 -0.833 RESID 740 (L): H 8.939 8.939 8.610 0.329 RESID 741 (L): N 116.722 116.722 118.782 -2.060 RESID 741 (L): HA 3.775 3.775 3.942 -0.167 RESID 741 (L): C 177.528 177.528 178.758 -1.230 RESID 741 (L): CA 58.139 58.139 58.303 -0.164 RESID 741 (L): CB 41.677 41.677 41.201 0.476 RESID 741 (L): H 7.814 7.814 7.599 0.215 RESID 742 (E): N 116.747 116.747 118.965 -2.218 RESID 742 (E): HA 3.867 3.867 3.893 -0.026 RESID 742 (E): C 178.282 178.282 178.794 -0.512 RESID 742 (E): CA 59.139 59.139 59.712 -0.573 RESID 742 (E): CB 30.433 30.433 29.223 1.210 RESID 742 (E): H 7.541 7.541 7.991 -0.450 RESID 743 (L): N 122.157 122.157 120.544 1.613 RESID 743 (L): HA 1.963 1.963 2.629 -0.666 RESID 743 (L): C 177.315 177.315 178.055 -0.740 RESID 743 (L): CA 58.739 58.739 57.874 0.864 RESID 743 (L): CB 41.715 41.715 41.983 -0.269 RESID 743 (L): H 7.076 7.076 7.042 0.034 RESID 744 (V): N 119.754 119.754 118.770 0.984 RESID 744 (V): HA 2.790 2.790 3.496 -0.706 RESID 744 (V): C 177.621 177.621 178.097 -0.476 RESID 744 (V): CA 66.844 66.844 67.036 -0.192 RESID 744 (V): CB 30.965 30.965 31.550 -0.585 RESID 744 (V): H 8.116 8.116 7.674 0.442 RESID 745 (E): N 116.169 116.169 119.808 -3.639 RESID 745 (E): HA 3.715 3.715 4.148 -0.433 RESID 745 (E): C 179.560 179.560 179.216 0.344 RESID 745 (E): CA 59.322 59.322 59.579 -0.257 RESID 745 (E): CB 29.086 29.086 29.430 -0.344 RESID 745 (E): H 8.168 8.168 8.826 -0.658 RESID 746 (Y): N 120.022 120.022 120.274 -0.252 RESID 746 (Y): HA 4.093 4.093 4.085 0.008 RESID 746 (Y): C 180.010 180.010 177.910 2.100 RESID 746 (Y): CA 62.594 62.594 61.836 0.758 RESID 746 (Y): CB 38.828 38.828 38.507 0.321 RESID 746 (Y): H 7.774 7.774 7.681 0.093 RESID 747 (Y): N 118.480 118.480 118.076 0.404 RESID 747 (Y): HA 5.055 5.055 4.635 0.420 RESID 747 (Y): C 175.796 175.796 178.702 -2.906 RESID 747 (Y): CA 61.137 61.137 61.045 0.092 RESID 747 (Y): CB 36.930 36.930 37.657 -0.727 RESID 747 (Y): H 7.782 7.782 7.760 0.022 RESID 748 (Q): N 118.696 118.696 118.788 -0.092 RESID 748 (Q): HA 4.389 4.389 3.798 0.591 RESID 748 (Q): C 177.777 177.777 177.453 0.324 RESID 748 (Q): CA 57.717 57.717 59.176 -1.459 RESID 748 (Q): CB 28.520 28.520 28.593 -0.073 RESID 748 (Q): H 7.838 7.838 8.130 -0.292 RESID 749 (C): N 111.118 111.118 113.342 -2.224 RESID 749 (C): HA 4.602 4.602 4.338 0.264 RESID 749 (C): C 172.887 172.887 174.619 -1.732 RESID 749 (C): CA 57.434 57.434 59.619 -2.185 RESID 749 (C): CB 29.266 29.266 29.819 -0.553 RESID 749 (C): H 7.145 7.145 7.430 -0.285 RESID 750 (H): N 120.227 120.227 120.582 -0.355 RESID 750 (H): HA 4.332 4.332 4.747 -0.415 RESID 750 (H): C 171.842 171.842 174.536 -2.694 RESID 750 (H): CA 55.077 55.077 54.774 0.303 RESID 750 (H): CB 29.376 29.376 31.765 -2.389 RESID 750 (H): H 7.470 7.470 8.380 -0.910 RESID 751 (S): N 113.120 113.120 120.093 -6.973 RESID 751 (S): HA 3.782 3.782 4.343 -0.561 RESID 751 (S): C 176.653 176.653 175.224 1.429 RESID 751 (S): CA 57.812 57.812 58.743 -0.931 RESID 751 (S): CB 62.783 62.783 64.039 -1.256 RESID 751 (S): H 8.404 8.404 8.705 -0.301 RESID 752 (L): N 127.293 127.293 121.428 5.865 RESID 752 (L): HA 4.069 4.069 4.531 -0.462 RESID 752 (L): C 177.524 177.524 177.276 0.248 RESID 752 (L): CA 57.396 57.396 55.792 1.604 RESID 752 (L): CB 42.487 42.487 41.371 1.116 RESID 752 (L): H 8.553 8.553 8.704 -0.151 RESID 753 (K): N 122.249 122.249 118.281 3.968 RESID 753 (K): HA 4.328 4.328 4.353 -0.025 RESID 753 (K): C 176.426 176.426 177.810 -1.384 RESID 753 (K): CA 57.554 57.554 58.121 -0.567 RESID 753 (K): CB 32.174 32.174 31.644 0.530 RESID 753 (K): H 8.303 8.303 8.197 0.106 RESID 754 (E): N 115.401 115.401 118.924 -3.523 RESID 754 (E): HA 4.085 4.085 4.049 0.036 RESID 754 (E): C 176.838 176.838 177.729 -0.891 RESID 754 (E): CA 58.097 58.097 58.678 -0.581 RESID 754 (E): CB 29.500 29.500 29.457 0.043 RESID 754 (E): H 7.188 7.188 8.138 -0.950 RESID 755 (S): N 113.852 113.852 112.708 1.144 RESID 755 (S): HA 4.402 4.402 4.370 0.032 RESID 755 (S): C 172.067 172.067 174.131 -2.064 RESID 755 (S): CA 59.448 59.448 59.633 -0.184 RESID 755 (S): CB 65.680 65.680 64.689 0.991 RESID 755 (S): H 7.838 7.838 7.753 0.085 RESID 756 (F): N 121.742 121.742 121.580 0.162 RESID 756 (F): HA 4.570 4.570 4.734 -0.164 RESID 756 (F): C 174.941 174.941 175.656 -0.715 RESID 756 (F): CA 56.748 56.748 56.791 -0.043 RESID 756 (F): CB 40.281 40.281 40.379 -0.098 RESID 756 (F): H 8.223 8.223 8.446 -0.223 RESID 757 (K): N 122.713 122.713 125.155 -2.442 RESID 757 (K): HA 4.071 4.071 4.014 0.057 RESID 757 (K): C 176.793 176.793 176.949 -0.156 RESID 757 (K): CA 59.157 59.157 58.823 0.334 RESID 757 (K): CB 32.333 32.333 32.050 0.283 RESID 757 (K): H 8.388 8.388 8.655 -0.267 RESID 758 (Q): N 114.972 114.972 117.681 -2.709 RESID 758 (Q): HA 4.161 4.161 4.315 -0.154 RESID 758 (Q): C 175.591 175.591 176.083 -0.492 RESID 758 (Q): CA 56.469 56.469 56.678 -0.209 RESID 758 (Q): CB 27.987 27.987 28.812 -0.825 RESID 758 (Q): H 8.662 8.662 8.157 0.505 RESID 759 (L): N 124.472 124.472 121.728 2.744 RESID 759 (L): HA 3.679 3.679 4.412 -0.733 RESID 759 (L): C 173.228 173.228 174.888 -1.660 RESID 759 (L): CA 52.325 52.325 53.653 -1.328 RESID 759 (L): CB 41.512 41.512 42.054 -0.542 RESID 759 (L): H 7.884 7.884 7.516 0.368 RESID 760 (D): N 119.321 119.321 122.893 -3.572 RESID 760 (D): HA 4.485 4.485 4.671 -0.186 RESID 760 (D): C 173.467 173.467 175.145 -1.678 RESID 760 (D): CA 52.125 52.125 52.581 -0.456 RESID 760 (D): CB 39.028 39.028 40.069 -1.041 RESID 760 (D): H 6.594 6.594 8.006 -1.412 RESID 761 (T): N 117.213 117.213 115.184 2.029 RESID 761 (T): HA 4.643 4.643 4.313 0.330 RESID 761 (T): C 172.158 172.158 173.073 -0.915 RESID 761 (T): CA 60.197 60.197 60.768 -0.571 RESID 761 (T): CB 69.046 69.046 70.016 -0.970 RESID 761 (T): H 7.637 7.637 7.371 0.266 RESID 762 (T): N 114.193 114.193 116.474 -2.281 RESID 762 (T): HA 4.569 4.569 4.271 0.298 RESID 762 (T): C 175.698 175.698 173.551 2.147 RESID 762 (T): CA 60.808 60.808 59.869 0.939 RESID 762 (T): CB 70.636 70.636 71.140 -0.504 RESID 762 (T): H 7.284 7.284 8.108 -0.824 RESID 763 (L): N 117.473 117.473 122.315 -4.842 RESID 763 (L): HA 3.463 3.463 3.693 -0.230 RESID 763 (L): C 174.348 174.348 176.774 -2.426 RESID 763 (L): CA 53.982 53.982 55.400 -1.418 RESID 763 (L): CB 35.683 35.683 39.640 -3.957 RESID 763 (L): H 8.093 8.093 8.322 -0.229 RESID 764 (K): N 127.491 127.491 124.830 2.661 RESID 764 (K): HA 3.958 3.958 4.029 -0.071 RESID 764 (K): C 176.734 176.734 176.260 0.474 RESID 764 (K): CA 59.696 59.696 57.898 1.798 RESID 764 (K): CB 35.167 35.167 33.260 1.907 RESID 764 (K): H 7.118 7.118 8.237 -1.119 RESID 765 (Y): N 115.804 115.804 115.235 0.569 RESID 765 (Y): HA 5.464 5.464 4.933 0.531 RESID 765 (Y): C 172.048 172.048 172.702 -0.654 RESID 765 (Y): CA 52.519 52.519 54.793 -2.274 RESID 765 (Y): CB 40.376 40.376 38.889 1.486 RESID 765 (Y): H 7.848 7.848 7.575 0.273 RESID 766 (P): HA 3.626 3.626 4.174 -0.548 RESID 766 (P): C 180.469 180.469 176.349 4.120 RESID 767 (Y): N 122.791 122.791 114.483 8.308 RESID 767 (Y): HA 3.784 3.784 4.418 -0.634 RESID 767 (Y): C 174.575 174.575 176.104 -1.529 RESID 767 (Y): CA 60.986 60.986 57.588 3.398 RESID 767 (Y): CB 37.626 37.626 37.439 0.187 RESID 767 (Y): H 8.306 8.306 8.552 -0.246 RESID 768 (K): N 118.817 118.817 120.911 -2.094 RESID 768 (K): HA 3.903 3.903 4.212 -0.309 RESID 768 (K): C 176.259 176.259 176.556 -0.297 RESID 768 (K): CA 56.595 56.595 57.681 -1.086 RESID 768 (K): CB 32.605 32.605 32.786 -0.181 RESID 768 (K): H 6.785 6.785 7.992 -1.207 RESID 769 (S): N 114.539 114.539 113.478 1.061 RESID 769 (S): HA 4.317 4.317 4.611 -0.294 RESID 769 (S): C 174.092 174.092 173.251 0.841 RESID 769 (S): CA 58.647 58.647 58.530 0.117 RESID 769 (S): CB 63.883 63.883 64.699 -0.816 RESID 769 (S): H 7.765 7.765 7.898 -0.133 RESID 770 (R): N 122.458 122.458 120.836 1.622 RESID 770 (R): HA 4.322 4.322 4.436 -0.114 RESID 770 (R): C 175.130 175.130 175.085 0.045 RESID 770 (R): CA 55.664 55.664 56.180 -0.516 RESID 770 (R): CB 30.880 30.880 31.052 -0.172 RESID 770 (R): H 8.082 8.082 8.041 0.041 N HA C CA CB H RESID 662 (P): ----- -0.165 0.130 0.390 -0.420 ----- RESID 663 (S): -2.478 -0.109 -0.535 -0.828 0.298 -0.171 RESID 664 (R): 0.622 -0.245 1.330 0.179 0.945 0.295 RESID 665 (E): 1.138 -0.297 0.554 0.647 -1.990 0.176 RESID 666 (I): 0.397 -0.123 -1.401 -0.506 1.355 -0.318 RESID 667 (D): -3.454 -0.202 0.834 -1.252 0.402 -0.379 RESID 668 (Y): 5.074 0.338 -1.373 -0.207 -1.500 0.816 RESID 669 (T): -2.827 0.841 0.095 0.819 1.278 0.064 RESID 670 (A): -0.431 -0.245 0.088 0.005 0.101 -0.039 RESID 671 (Y): -1.080 0.035 1.392 -0.320 -0.805 -0.062 RESID 672 (P): ----- 0.122 -3.415 -1.087 -0.790 ----- RESID 673 (W): -5.342 -0.013 -1.781 -3.141 3.484 -1.309 RESID 674 (F): 2.932 0.513 -0.569 0.244 -0.232 -0.167 RESID 675 (A): 4.183 0.105 0.138 -0.854 0.899 0.264 RESID 676 (G): ----- ----- 0.675 1.776 ----- ----- RESID 677 (N): 3.367 0.123 0.252 -0.512 -0.699 0.033 RESID 678 (M): 1.444 -0.396 -0.490 1.580 0.842 -0.410 RESID 679 (E): 3.026 -0.014 0.154 -1.169 0.264 0.084 RESID 680 (R): 3.089 -0.700 -0.671 0.917 -0.187 0.335 RESID 681 (Q): -0.574 0.021 -0.011 -0.417 -0.283 0.391 RESID 682 (Q): 0.208 -0.064 -0.381 -0.080 -0.348 -0.687 RESID 683 (T): -0.306 -0.276 ----- 0.603 -0.654 -0.319 RESID 684 (D): 1.449 -0.174 0.010 0.254 -1.276 -0.152 RESID 685 (N): -1.648 -0.204 -0.591 0.491 0.007 -0.256 RESID 686 (L): 0.788 -0.073 0.965 -0.133 0.778 0.208 RESID 687 (L): -1.100 -0.758 1.286 2.350 1.756 0.456 RESID 688 (K): -2.263 -0.413 -0.140 1.237 0.150 -0.013 RESID 689 (S): -2.359 -0.267 1.022 1.115 -0.142 -0.448 RESID 690 (H): -0.637 -0.243 0.000 -0.139 -0.601 0.203 RESID 691 (A): -2.740 -0.375 2.531 0.431 -0.424 -0.428 RESID 692 (S): 0.793 -0.366 -0.172 0.416 0.304 0.322 RESID 693 (G): -0.501 ----- 0.269 -0.163 ----- 1.025 RESID 694 (T): -0.229 0.711 -0.506 0.039 -0.468 0.647 RESID 695 (Y): -0.893 0.651 -1.364 0.338 2.821 0.439 RESID 696 (L): -1.348 -0.187 -0.223 -0.333 0.355 0.012 RESID 697 (I): 2.012 0.785 -1.068 -0.465 -2.091 1.056 RESID 698 (R): 1.511 0.626 -0.656 -1.472 -0.891 0.231 RESID 699 (E): 2.728 0.191 0.838 -0.865 -0.387 0.292 RESID 700 (R): 1.930 -0.189 ----- ----- ----- 0.910 RESID 701 (P): ----- -0.242 0.554 1.718 -0.897 ----- RESID 702 (A): -0.405 0.031 -0.502 -1.122 0.697 0.054 RESID 703 (E): -4.198 0.027 0.399 ----- ----- -1.036 RESID 704 (A): -0.454 -0.265 1.685 ----- ----- 0.208 RESID 705 (E): ----- 0.144 -0.797 ----- ----- -0.485 RESID 706 (R): -1.000 0.418 0.014 ----- ----- -0.344 RESID 707 (F): 0.021 1.002 0.516 ----- ----- 0.888 RESID 708 (A): -1.913 0.074 0.789 0.471 -0.860 0.455 RESID 709 (I): 1.062 0.134 0.306 0.356 -2.002 0.474 RESID 710 (S): 6.036 0.293 -0.329 0.575 -0.325 0.306 RESID 711 (I): -3.113 0.321 0.156 -1.359 -0.479 0.040 RESID 712 (K): 4.217 -0.307 0.118 -0.306 -0.729 0.227 RESID 713 (F): 4.073 0.070 0.176 1.006 -2.017 0.273 RESID 714 (N): 0.806 -0.361 -0.543 0.565 -1.765 -0.230 RESID 715 (D): 3.783 0.251 0.215 -0.903 0.801 -0.093 RESID 716 (E): 1.804 0.043 -1.104 -0.227 0.017 0.225 RESID 717 (V): -4.267 0.005 -0.691 -0.267 0.271 -0.149 RESID 718 (K): -0.509 -0.084 -0.416 -1.733 -0.962 0.222 RESID 719 (H): -0.752 0.116 0.458 0.070 2.332 -0.049 RESID 720 (I): 1.653 -0.071 0.137 -1.010 1.655 1.106 RESID 721 (K): 2.316 -0.344 -0.588 1.785 -0.368 0.350 RESID 722 (V): 0.356 -0.168 -0.197 0.097 -3.659 0.220 RESID 723 (V): 1.249 -0.287 -0.357 0.659 0.082 0.295 RESID 724 (E): -4.497 0.282 0.379 -0.942 1.801 -0.281 RESID 725 (K): 1.095 -0.030 0.622 0.091 -0.234 0.134 RESID 726 (D): 7.237 -0.213 -1.125 0.490 -0.228 0.409 RESID 727 (N): -2.441 -0.172 0.352 -0.291 -0.947 -0.399 RESID 728 (W): 3.665 0.255 0.732 0.263 0.600 0.341 RESID 729 (I): 0.813 0.929 1.512 -0.667 0.246 -0.075 RESID 730 (H): -2.030 -0.028 -0.630 0.992 0.562 1.178 RESID 731 (I): -2.475 0.291 ----- -0.255 0.706 0.449 RESID 732 (T): 4.171 0.171 0.387 -0.465 -1.297 0.653 RESID 733 (E): 2.838 -1.226 0.032 2.208 -0.575 -0.079 RESID 734 (A): -4.666 -0.356 -0.066 0.745 0.023 -0.306 RESID 735 (K): -0.954 -0.067 -2.191 -0.923 -0.492 -0.513 RESID 736 (K): 0.410 0.222 -0.484 -0.635 1.885 0.040 RESID 737 (F): -5.229 -0.148 -0.119 -0.479 0.978 0.276 RESID 738 (D): -3.541 0.725 -0.455 -0.579 0.337 0.418 RESID 739 (S): -4.802 -0.033 -0.667 0.301 0.923 -0.689 RESID 740 (L): -2.273 -0.107 -0.425 -0.043 -0.833 0.329 RESID 741 (L): -2.060 -0.167 -1.230 -0.164 0.476 0.215 RESID 742 (E): -2.218 -0.026 -0.512 -0.573 1.210 -0.450 RESID 743 (L): 1.613 -0.666 -0.740 0.864 -0.269 0.034 RESID 744 (V): 0.984 -0.706 -0.476 -0.192 -0.585 0.442 RESID 745 (E): -3.639 -0.433 0.344 -0.257 -0.344 -0.658 RESID 746 (Y): -0.252 0.008 2.100 0.758 0.321 0.093 RESID 747 (Y): 0.404 0.420 -2.906 0.092 -0.727 0.022 RESID 748 (Q): -0.092 0.591 0.324 -1.459 -0.073 -0.292 RESID 749 (C): -2.224 0.264 -1.732 -2.185 -0.553 -0.285 RESID 750 (H): -0.355 -0.415 -2.694 0.303 -2.389 -0.910 RESID 751 (S): -6.973 -0.561 1.429 -0.931 -1.256 -0.301 RESID 752 (L): 5.865 -0.462 0.248 1.604 1.116 -0.151 RESID 753 (K): 3.968 -0.025 -1.384 -0.567 0.530 0.106 RESID 754 (E): -3.523 0.036 -0.891 -0.581 0.043 -0.950 RESID 755 (S): 1.144 0.032 -2.064 -0.184 0.991 0.085 RESID 756 (F): 0.162 -0.164 -0.715 -0.043 -0.098 -0.223 RESID 757 (K): -2.442 0.057 -0.156 0.334 0.283 -0.267 RESID 758 (Q): -2.709 -0.154 -0.492 -0.209 -0.825 0.505 RESID 759 (L): 2.744 -0.733 -1.660 -1.328 -0.542 0.368 RESID 760 (D): -3.572 -0.186 -1.678 -0.456 -1.041 -1.412 RESID 761 (T): 2.029 0.330 -0.915 -0.571 -0.970 0.266 RESID 762 (T): -2.281 0.298 2.147 0.939 -0.504 -0.824 RESID 763 (L): -4.842 -0.230 -2.426 -1.418 -3.957 -0.229 RESID 764 (K): 2.661 -0.071 0.474 1.798 1.907 -1.119 RESID 765 (Y): 0.569 0.531 -0.654 -2.274 1.486 0.273 RESID 766 (P): ----- -0.548 4.120 ----- ----- ----- RESID 767 (Y): 8.308 -0.634 -1.529 3.398 0.187 -0.246 RESID 768 (K): -2.094 -0.309 -0.297 -1.086 -0.181 -1.207 RESID 769 (S): 1.061 -0.294 0.841 0.117 -0.816 -0.133 RESID 770 (R): 1.622 -0.114 0.045 -0.516 -0.172 0.041 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 104 Average Difference: 0.009 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 112 Average Difference: 0.038 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 106 Average Difference: 0.170 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 103 Average Difference: 0.055 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 101 Average Difference: 0.093 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 105 Average Difference: -0.007 +/- 0.499 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 126.445 -2.899 RESID 660 (R): HA 4.576 4.576 4.635 -0.059 RESID 660 (R): CA 53.850 53.850 54.802 -0.952 RESID 660 (R): CB 30.347 30.347 30.502 -0.154 RESID 660 (R): H 8.258 8.258 8.286 -0.028 RESID 662 (P): HA 4.356 4.356 4.586 -0.230 RESID 662 (P): C 177.047 177.047 176.612 0.435 RESID 662 (P): CA 63.221 63.221 62.581 0.640 RESID 662 (P): CB 31.975 31.975 32.498 -0.523 RESID 663 (S): N 116.108 116.108 115.348 0.760 RESID 663 (S): HA 4.335 4.335 4.552 -0.217 RESID 663 (S): C 174.708 174.708 173.566 1.142 RESID 663 (S): CA 58.639 58.639 58.471 0.168 RESID 663 (S): CB 63.849 63.849 63.414 0.435 RESID 663 (S): H 8.385 8.385 8.373 0.012 RESID 664 (R): N 122.132 122.132 123.237 -1.105 RESID 664 (R): HA 4.319 4.319 4.002 0.317 RESID 664 (R): C 175.951 175.951 174.738 1.213 RESID 664 (R): CA 55.931 55.931 57.031 -1.099 RESID 664 (R): CB 30.832 30.832 30.127 0.705 RESID 664 (R): H 8.347 8.347 8.424 -0.077 RESID 665 (E): N 122.268 122.268 116.883 5.385 RESID 665 (E): HA 4.262 4.262 4.036 0.226 RESID 665 (E): C 175.809 175.809 174.904 0.905 RESID 665 (E): CA 56.170 56.170 56.779 -0.609 RESID 665 (E): CB 29.908 29.908 29.685 0.223 RESID 665 (E): H 8.336 8.336 8.443 -0.107 RESID 666 (I): N 123.984 123.984 122.885 1.099 RESID 666 (I): HA 3.780 3.780 4.094 -0.314 RESID 666 (I): C 174.325 174.325 175.635 -1.310 RESID 666 (I): CA 60.809 60.809 60.123 0.686 RESID 666 (I): CB 39.233 39.233 38.956 0.277 RESID 666 (I): H 7.920 7.920 8.274 -0.354 RESID 667 (D): N 124.228 124.228 128.487 -4.259 RESID 667 (D): HA 4.568 4.568 4.562 0.006 RESID 667 (D): C 177.001 177.001 176.234 0.767 RESID 667 (D): CA 51.991 51.991 54.246 -2.255 RESID 667 (D): CB 40.310 40.310 39.022 1.288 RESID 667 (D): H 8.072 8.072 8.706 -0.634 RESID 668 (Y): N 125.329 125.329 120.639 4.690 RESID 668 (Y): HA 4.128 4.128 4.216 -0.088 RESID 668 (Y): C 175.901 175.901 176.999 -1.098 RESID 668 (Y): CA 60.557 60.557 60.133 0.424 RESID 668 (Y): CB 36.166 36.166 37.441 -1.275 RESID 668 (Y): H 8.493 8.493 7.864 0.629 RESID 669 (T): N 108.533 108.533 111.206 -2.673 RESID 669 (T): HA 4.082 4.082 3.988 0.094 RESID 669 (T): C 175.170 175.170 175.214 -0.044 RESID 669 (T): CA 64.701 64.701 64.237 0.464 RESID 669 (T): CB 68.924 68.924 68.125 0.799 RESID 669 (T): H 7.948 7.948 7.874 0.074 RESID 670 (A): N 121.252 121.252 124.279 -3.027 RESID 670 (A): HA 4.023 4.023 3.964 0.059 RESID 670 (A): C 177.747 177.747 177.517 0.230 RESID 670 (A): CA 52.499 52.499 53.201 -0.702 RESID 670 (A): CB 19.227 19.227 18.462 0.764 RESID 670 (A): H 7.366 7.366 7.165 0.201 RESID 671 (Y): N 117.895 117.895 117.438 0.457 RESID 671 (Y): HA 4.252 4.252 4.341 -0.089 RESID 671 (Y): C 176.545 176.545 175.754 0.791 RESID 671 (Y): CA 56.472 56.472 55.704 0.768 RESID 671 (Y): CB 36.559 36.559 37.239 -0.680 RESID 671 (Y): H 7.490 7.490 7.041 0.449 RESID 672 (P): HA 4.300 4.300 4.335 -0.035 RESID 672 (P): C 173.638 173.638 176.653 -3.015 RESID 672 (P): CA 63.751 63.751 64.269 -0.518 RESID 672 (P): CB 31.244 31.244 32.344 -1.100 RESID 673 (W): N 109.940 109.940 113.540 -3.600 RESID 673 (W): HA 4.706 4.706 4.633 0.073 RESID 673 (W): C 175.471 175.471 175.398 0.073 RESID 673 (W): CA 52.850 52.850 54.697 -1.847 RESID 673 (W): CB 32.436 32.436 28.620 3.816 RESID 673 (W): H 6.184 6.184 7.270 -1.086 RESID 674 (F): N 123.228 123.228 121.989 1.239 RESID 674 (F): HA 5.101 5.101 4.914 0.187 RESID 674 (F): C 174.684 174.684 174.531 0.153 RESID 674 (F): CA 59.566 59.566 57.707 1.859 RESID 674 (F): CB 39.968 39.968 40.782 -0.814 RESID 674 (F): H 7.585 7.585 7.361 0.224 RESID 675 (A): N 130.573 130.573 125.998 4.575 RESID 675 (A): HA 4.842 4.842 4.169 0.673 RESID 675 (A): C 177.161 177.161 176.933 0.228 RESID 675 (A): CA 51.168 51.168 51.808 -0.640 RESID 675 (A): CB 21.968 21.968 20.306 1.662 RESID 675 (A): H 9.004 9.004 8.351 0.653 RESID 676 (G): C 174.000 174.000 173.356 0.644 RESID 676 (G): CA 46.490 46.490 44.541 1.949 RESID 677 (N): N 124.182 124.182 121.241 2.941 RESID 677 (N): HA 5.006 5.006 5.064 -0.058 RESID 677 (N): C 174.916 174.916 175.361 -0.445 RESID 677 (N): CA 52.605 52.605 51.593 1.012 RESID 677 (N): CB 37.065 37.065 37.412 -0.347 RESID 677 (N): H 8.657 8.657 8.462 0.195 RESID 678 (M): N 122.806 122.806 120.139 2.667 RESID 678 (M): HA 4.173 4.173 4.410 -0.237 RESID 678 (M): C 175.317 175.317 175.432 -0.115 RESID 678 (M): CA 56.274 56.274 56.094 0.180 RESID 678 (M): CB 35.581 35.581 33.612 1.969 RESID 678 (M): H 7.158 7.158 7.385 -0.227 RESID 679 (E): N 124.655 124.655 122.227 2.428 RESID 679 (E): HA 4.201 4.201 4.285 -0.084 RESID 679 (E): C 178.105 178.105 177.404 0.701 RESID 679 (E): CA 56.016 56.016 56.526 -0.510 RESID 679 (E): CB 30.890 30.890 30.795 0.095 RESID 679 (E): H 8.687 8.687 8.655 0.032 RESID 680 (R): N 125.764 125.764 121.994 3.770 RESID 680 (R): HA 3.280 3.280 4.082 -0.802 RESID 680 (R): C 177.559 177.559 178.854 -1.295 RESID 680 (R): CA 61.054 61.054 60.229 0.825 RESID 680 (R): CB 29.868 29.868 30.266 -0.398 RESID 680 (R): H 9.191 9.191 8.816 0.375 RESID 681 (Q): N 118.109 118.109 119.375 -1.266 RESID 681 (Q): HA 3.993 3.993 4.050 -0.057 RESID 681 (Q): C 178.252 178.252 178.005 0.247 RESID 681 (Q): CA 59.599 59.599 59.483 0.116 RESID 681 (Q): CB 27.765 27.765 28.107 -0.342 RESID 681 (Q): H 9.085 9.085 8.604 0.481 RESID 682 (Q): N 118.128 118.128 117.129 0.999 RESID 682 (Q): HA 4.051 4.051 4.061 -0.010 RESID 682 (Q): C 178.328 178.328 178.622 -0.294 RESID 682 (Q): CA 58.765 58.765 59.123 -0.358 RESID 682 (Q): CB 28.232 28.232 28.433 -0.201 RESID 682 (Q): H 7.287 7.287 8.601 -1.314 RESID 683 (T): N 116.436 116.436 114.836 1.600 RESID 683 (T): HA 3.641 3.641 3.957 -0.316 RESID 683 (T): CA 67.504 67.504 67.752 -0.248 RESID 683 (T): CB 67.667 67.667 68.489 -0.822 RESID 683 (T): H 7.813 7.813 7.647 0.166 RESID 684 (D): N 123.084 123.084 120.625 2.459 RESID 684 (D): HA 4.228 4.228 4.453 -0.225 RESID 684 (D): C 178.426 178.426 177.202 1.224 RESID 684 (D): CA 58.020 58.020 56.938 1.082 RESID 684 (D): CB 39.826 39.826 40.850 -1.024 RESID 684 (D): H 8.384 8.384 7.600 0.784 RESID 685 (N): N 116.068 116.068 117.218 -1.150 RESID 685 (N): HA 4.319 4.319 4.573 -0.254 RESID 685 (N): C 177.207 177.207 177.962 -0.755 RESID 685 (N): CA 55.747 55.747 55.209 0.538 RESID 685 (N): CB 38.197 38.197 38.744 -0.547 RESID 685 (N): H 7.667 7.667 7.874 -0.207 RESID 686 (L): N 120.906 120.906 121.272 -0.366 RESID 686 (L): HA 4.169 4.169 4.210 -0.041 RESID 686 (L): C 179.394 179.394 177.779 1.615 RESID 686 (L): CA 57.821 57.821 57.491 0.330 RESID 686 (L): CB 42.692 42.692 42.156 0.536 RESID 686 (L): H 7.993 7.993 7.579 0.414 RESID 687 (L): N 114.941 114.941 113.973 0.968 RESID 687 (L): HA 4.051 4.051 4.740 -0.689 RESID 687 (L): C 178.742 178.742 177.540 1.202 RESID 687 (L): CA 56.437 56.437 54.222 2.215 RESID 687 (L): CB 42.842 42.842 40.533 2.309 RESID 687 (L): H 8.166 8.166 7.649 0.517 RESID 688 (K): N 118.446 118.446 119.187 -0.741 RESID 688 (K): HA 3.713 3.713 4.188 -0.475 RESID 688 (K): C 177.260 177.260 177.215 0.045 RESID 688 (K): CA 60.478 60.478 58.083 2.395 RESID 688 (K): CB 32.084 32.084 32.762 -0.678 RESID 688 (K): H 7.635 7.635 7.302 0.333 RESID 689 (S): N 111.039 111.039 113.013 -1.974 RESID 689 (S): HA 4.417 4.417 4.641 -0.224 RESID 689 (S): C 174.495 174.495 173.358 1.137 RESID 689 (S): CA 58.387 58.387 57.332 1.055 RESID 689 (S): CB 63.281 63.281 63.334 -0.053 RESID 689 (S): H 7.709 7.709 8.315 -0.606 RESID 690 (H): N 120.253 120.253 121.002 -0.749 RESID 690 (H): HA 4.576 4.576 4.650 -0.074 RESID 690 (H): C 173.913 173.913 174.947 -1.034 RESID 690 (H): CA 56.076 56.076 56.806 -0.730 RESID 690 (H): CB 31.853 31.853 31.472 0.381 RESID 690 (H): H 7.647 7.647 7.561 0.086 RESID 691 (A): N 120.403 120.403 123.735 -3.332 RESID 691 (A): HA 4.278 4.278 4.303 -0.025 RESID 691 (A): C 179.503 179.503 176.843 2.660 RESID 691 (A): CA 51.718 51.718 52.330 -0.612 RESID 691 (A): CB 20.269 20.269 19.710 0.559 RESID 691 (A): H 8.452 8.452 8.663 -0.211 RESID 692 (S): N 117.464 117.464 114.472 2.992 RESID 692 (S): HA 4.047 4.047 4.427 -0.380 RESID 692 (S): C 175.307 175.307 174.573 0.734 RESID 692 (S): CA 60.434 60.434 58.808 1.626 RESID 692 (S): CB 63.132 63.132 62.202 0.930 RESID 692 (S): H 9.002 9.002 8.529 0.473 RESID 693 (G): N 113.364 113.364 112.704 0.660 RESID 693 (G): C 174.739 174.739 172.780 1.959 RESID 693 (G): CA 44.850 44.850 45.531 -0.680 RESID 693 (G): H 9.873 9.873 8.303 1.570 RESID 694 (T): N 120.932 120.932 118.220 2.712 RESID 694 (T): HA 5.923 5.923 5.852 0.071 RESID 694 (T): C 173.253 173.253 173.306 -0.053 RESID 694 (T): CA 63.429 63.429 61.237 2.192 RESID 694 (T): CB 68.091 68.091 71.450 -3.359 RESID 694 (T): H 8.240 8.240 7.532 0.708 RESID 695 (Y): N 123.567 123.567 122.707 0.860 RESID 695 (Y): HA 5.976 5.976 5.515 0.461 RESID 695 (Y): C 171.737 171.737 173.047 -1.310 RESID 695 (Y): CA 55.235 55.235 55.028 0.207 RESID 695 (Y): CB 44.289 44.289 41.600 2.689 RESID 695 (Y): H 8.765 8.765 8.074 0.691 RESID 696 (L): N 115.294 115.294 116.517 -1.223 RESID 696 (L): HA 5.103 5.103 5.309 -0.206 RESID 696 (L): C 174.368 174.368 174.692 -0.324 RESID 696 (L): CA 53.832 53.832 54.397 -0.565 RESID 696 (L): CB 46.294 46.294 45.946 0.348 RESID 696 (L): H 9.008 9.008 8.906 0.102 RESID 697 (I): N 122.087 122.087 119.596 2.491 RESID 697 (I): HA 5.293 5.293 4.973 0.320 RESID 697 (I): C 173.625 173.625 175.169 -1.544 RESID 697 (I): CA 59.806 59.806 60.217 -0.411 RESID 697 (I): CB 38.766 38.766 41.458 -2.692 RESID 697 (I): H 9.276 9.276 8.902 0.374 RESID 698 (R): N 123.307 123.307 125.349 -2.042 RESID 698 (R): HA 5.144 5.144 4.531 0.613 RESID 698 (R): C 173.789 173.789 174.836 -1.047 RESID 698 (R): CA 52.171 52.171 54.181 -2.010 RESID 698 (R): CB 33.426 33.426 32.726 0.700 RESID 698 (R): H 9.032 9.032 8.918 0.114 RESID 699 (E): N 122.502 122.502 119.984 2.518 RESID 699 (E): HA 4.991 4.991 4.269 0.722 RESID 699 (E): C 175.788 175.788 173.815 1.973 RESID 699 (E): CA 54.839 54.839 54.380 0.459 RESID 699 (E): CB 32.923 32.923 33.836 -0.913 RESID 699 (E): H 8.453 8.453 8.642 -0.189 RESID 700 (R): N 125.039 125.039 122.605 2.434 RESID 700 (R): HA 4.654 4.654 4.855 -0.201 RESID 700 (R): H 8.844 8.844 8.335 0.509 RESID 701 (P): HA 4.215 4.215 4.395 -0.180 RESID 701 (P): C 176.485 176.485 175.868 0.617 RESID 701 (P): CA 64.030 64.030 62.958 1.073 RESID 701 (P): CB 31.450 31.450 30.224 1.226 RESID 702 (A): N 120.718 120.718 123.647 -2.929 RESID 702 (A): HA 4.243 4.243 4.290 -0.047 RESID 702 (A): C 176.924 176.924 175.593 1.331 RESID 702 (A): CA 52.068 52.068 52.091 -0.023 RESID 702 (A): CB 19.427 19.427 20.599 -1.171 RESID 702 (A): H 8.217 8.217 8.069 0.148 RESID 703 (E): N 118.107 118.107 118.781 -0.674 RESID 703 (E): HA 4.305 4.305 4.065 0.240 RESID 703 (E): C 176.308 176.308 176.035 0.273 RESID 703 (E): H 7.638 7.638 8.638 -1.000 RESID 704 (A): N 122.161 122.161 126.956 -4.795 RESID 704 (A): HA 4.135 4.135 4.296 -0.161 RESID 704 (A): C 178.439 178.439 178.408 0.031 RESID 704 (A): H 8.596 8.596 8.687 -0.091 RESID 705 (E): HA 4.646 4.646 4.596 0.050 RESID 705 (E): C 175.340 175.340 175.569 -0.229 RESID 705 (E): H 7.642 7.642 8.627 -0.985 RESID 706 (R): N 122.871 122.871 120.263 2.608 RESID 706 (R): HA 4.640 4.640 4.538 0.102 RESID 706 (R): C 175.645 175.645 174.860 0.785 RESID 706 (R): H 8.163 8.163 7.721 0.442 RESID 707 (F): N 113.719 113.719 119.174 -5.455 RESID 707 (F): HA 5.784 5.784 4.569 1.215 RESID 707 (F): C 174.536 174.536 174.418 0.118 RESID 707 (F): H 8.370 8.370 7.733 0.637 RESID 708 (A): N 119.650 119.650 123.451 -3.801 RESID 708 (A): HA 5.120 5.120 5.323 -0.203 RESID 708 (A): C 175.964 175.964 175.416 0.548 RESID 708 (A): CA 51.013 51.013 50.798 0.215 RESID 708 (A): CB 21.880 21.880 22.521 -0.641 RESID 708 (A): H 8.868 8.868 8.353 0.515 RESID 709 (I): N 121.077 121.077 123.080 -2.003 RESID 709 (I): HA 4.647 4.647 4.682 -0.035 RESID 709 (I): C 175.049 175.049 175.331 -0.282 RESID 709 (I): CA 60.499 60.499 60.393 0.106 RESID 709 (I): CB 39.996 39.996 39.267 0.729 RESID 709 (I): H 9.130 9.130 9.017 0.113 RESID 710 (S): N 125.122 125.122 122.692 2.430 RESID 710 (S): HA 5.454 5.454 5.190 0.264 RESID 710 (S): C 172.024 172.024 172.960 -0.936 RESID 710 (S): CA 57.614 57.614 57.762 -0.148 RESID 710 (S): CB 64.989 64.989 64.550 0.438 RESID 710 (S): H 9.204 9.204 8.437 0.767 RESID 711 (I): N 121.512 121.512 123.237 -1.725 RESID 711 (I): HA 5.139 5.139 4.882 0.257 RESID 711 (I): C 173.093 173.093 173.301 -0.208 RESID 711 (I): CA 57.633 57.633 59.069 -1.436 RESID 711 (I): CB 42.823 42.823 43.246 -0.423 RESID 711 (I): H 8.825 8.825 8.288 0.537 RESID 712 (K): N 128.814 128.814 124.845 3.969 RESID 712 (K): HA 4.755 4.755 5.139 -0.384 RESID 712 (K): C 174.850 174.850 175.138 -0.288 RESID 712 (K): CA 54.245 54.245 54.683 -0.438 RESID 712 (K): CB 33.334 33.334 33.587 -0.253 RESID 712 (K): H 8.863 8.863 8.825 0.038 RESID 713 (F): N 130.119 130.119 126.757 3.362 RESID 713 (F): HA 4.868 4.868 4.681 0.187 RESID 713 (F): C 174.223 174.223 174.054 0.169 RESID 713 (F): CA 58.149 58.149 57.984 0.165 RESID 713 (F): CB 41.602 41.602 43.391 -1.789 RESID 713 (F): H 9.373 9.373 8.599 0.774 RESID 714 (N): N 125.766 125.766 122.157 3.609 RESID 714 (N): HA 3.898 3.898 4.214 -0.316 RESID 714 (N): C 173.945 173.945 174.001 -0.056 RESID 714 (N): CA 55.006 55.006 54.160 0.846 RESID 714 (N): CB 35.962 35.962 37.517 -1.556 RESID 714 (N): H 8.364 8.364 8.278 0.086 RESID 715 (D): N 117.708 117.708 113.787 3.921 RESID 715 (D): HA 4.551 4.551 4.181 0.370 RESID 715 (D): C 174.766 174.766 175.050 -0.284 RESID 715 (D): CA 55.045 55.045 55.703 -0.658 RESID 715 (D): CB 40.577 40.577 40.379 0.198 RESID 715 (D): H 8.536 8.536 8.633 -0.097 RESID 716 (E): N 118.715 118.715 116.125 2.590 RESID 716 (E): HA 4.665 4.665 4.594 0.071 RESID 716 (E): C 173.786 173.786 173.970 -0.184 RESID 716 (E): CA 54.942 54.942 54.860 0.082 RESID 716 (E): CB 34.163 34.163 34.378 -0.215 RESID 716 (E): H 7.873 7.873 7.609 0.264 RESID 717 (V): N 120.798 120.798 122.301 -1.503 RESID 717 (V): HA 4.373 4.373 4.555 -0.182 RESID 717 (V): C 175.325 175.325 176.258 -0.933 RESID 717 (V): CA 61.939 61.939 61.096 0.843 RESID 717 (V): CB 32.017 32.017 31.132 0.885 RESID 717 (V): H 8.473 8.473 8.559 -0.086 RESID 718 (K): N 127.136 127.136 126.388 0.748 RESID 718 (K): HA 4.431 4.431 4.610 -0.179 RESID 718 (K): C 174.439 174.439 175.714 -1.275 RESID 718 (K): CA 52.809 52.809 54.175 -1.366 RESID 718 (K): CB 33.105 33.105 33.748 -0.643 RESID 718 (K): H 8.903 8.903 8.102 0.801 RESID 719 (H): N 119.956 119.956 121.968 -2.012 RESID 719 (H): HA 5.223 5.223 4.843 0.380 RESID 719 (H): C 175.173 175.173 174.804 0.369 RESID 719 (H): CA 55.160 55.160 54.937 0.223 RESID 719 (H): CB 32.882 32.882 29.873 3.009 RESID 719 (H): H 8.422 8.422 8.652 -0.230 RESID 720 (I): N 126.629 126.629 125.559 1.070 RESID 720 (I): HA 4.136 4.136 4.303 -0.167 RESID 720 (I): C 175.372 175.372 175.350 0.022 RESID 720 (I): CA 59.976 59.976 60.882 -0.906 RESID 720 (I): CB 41.028 41.028 39.304 1.724 RESID 720 (I): H 9.646 9.646 8.146 1.500 RESID 721 (K): N 127.276 127.276 126.230 1.046 RESID 721 (K): HA 4.227 4.227 4.867 -0.639 RESID 721 (K): C 174.877 174.877 175.709 -0.832 RESID 721 (K): CA 57.540 57.540 55.639 1.901 RESID 721 (K): CB 33.049 33.049 34.495 -1.446 RESID 721 (K): H 8.741 8.741 8.517 0.224 RESID 722 (V): N 123.343 123.343 121.116 2.227 RESID 722 (V): HA 4.173 4.173 4.647 -0.474 RESID 722 (V): C 174.522 174.522 174.785 -0.263 RESID 722 (V): CA 61.495 61.495 60.718 0.777 RESID 722 (V): CB 30.392 30.392 34.928 -4.536 RESID 722 (V): H 8.166 8.166 8.518 -0.352 RESID 723 (V): N 127.934 127.934 124.031 3.903 RESID 723 (V): HA 4.146 4.146 4.436 -0.290 RESID 723 (V): C 174.212 174.212 174.198 0.014 RESID 723 (V): CA 61.751 61.751 61.149 0.602 RESID 723 (V): CB 33.279 33.279 34.922 -1.643 RESID 723 (V): H 8.469 8.469 8.106 0.363 RESID 724 (E): N 125.632 125.632 127.929 -2.297 RESID 724 (E): HA 5.156 5.156 5.162 -0.006 RESID 724 (E): C 175.573 175.573 175.555 0.018 RESID 724 (E): CA 54.557 54.557 55.148 -0.591 RESID 724 (E): CB 32.441 32.441 31.524 0.917 RESID 724 (E): H 8.518 8.518 8.772 -0.254 RESID 725 (K): N 125.857 125.857 125.484 0.373 RESID 725 (K): HA 4.452 4.452 4.621 -0.169 RESID 725 (K): C 175.624 175.624 175.791 -0.167 RESID 725 (K): CA 56.254 56.254 55.727 0.527 RESID 725 (K): CB 35.041 35.041 35.752 -0.711 RESID 725 (K): H 8.671 8.671 8.670 0.001 RESID 726 (D): N 127.302 127.302 122.880 4.422 RESID 726 (D): HA 4.191 4.191 4.422 -0.231 RESID 726 (D): C 174.291 174.291 175.572 -1.281 RESID 726 (D): CA 56.022 56.022 55.189 0.833 RESID 726 (D): CB 39.391 39.391 40.126 -0.735 RESID 726 (D): H 9.485 9.485 9.053 0.432 RESID 727 (N): N 110.250 110.250 112.219 -1.969 RESID 727 (N): HA 4.223 4.223 4.436 -0.212 RESID 727 (N): C 173.825 173.825 174.406 -0.581 RESID 727 (N): CA 54.672 54.672 54.517 0.154 RESID 727 (N): CB 37.344 37.344 37.848 -0.504 RESID 727 (N): H 8.344 8.344 8.737 -0.393 RESID 728 (W): N 119.098 119.098 116.737 2.361 RESID 728 (W): HA 5.316 5.316 5.215 0.101 RESID 728 (W): C 174.989 174.989 175.157 -0.168 RESID 728 (W): CA 56.712 56.712 56.599 0.113 RESID 728 (W): CB 33.343 33.343 32.557 0.786 RESID 728 (W): H 8.050 8.050 7.856 0.194 RESID 729 (I): N 121.706 121.706 119.045 2.661 RESID 729 (I): HA 5.512 5.512 5.070 0.442 RESID 729 (I): C 175.265 175.265 173.716 1.549 RESID 729 (I): CA 58.794 58.794 60.037 -1.243 RESID 729 (I): CB 41.091 41.091 41.943 -0.852 RESID 729 (I): H 9.298 9.298 9.423 -0.125 RESID 730 (H): N 121.063 121.063 125.514 -4.451 RESID 730 (H): HA 5.151 5.151 5.112 0.039 RESID 730 (H): C 173.774 173.774 174.581 -0.807 RESID 730 (H): CA 56.519 56.519 55.525 0.994 RESID 730 (H): CB 32.509 32.509 33.536 -1.027 RESID 730 (H): H 9.024 9.024 8.765 0.259 RESID 731 (I): N 112.363 112.363 121.657 -9.294 RESID 731 (I): HA 4.896 4.896 4.437 0.459 RESID 731 (I): CA 62.302 62.302 62.444 -0.142 RESID 731 (I): CB 39.387 39.387 39.212 0.175 RESID 731 (I): H 9.425 9.425 9.092 0.333 RESID 732 (T): N 117.292 117.292 114.574 2.718 RESID 732 (T): HA 4.679 4.679 4.317 0.362 RESID 732 (T): C 173.467 173.467 172.680 0.787 RESID 732 (T): CA 59.795 59.795 60.148 -0.353 RESID 732 (T): CB 69.896 69.896 69.844 0.052 RESID 732 (T): H 8.421 8.421 7.160 1.261 RESID 733 (E): N 123.689 123.689 119.901 3.788 RESID 733 (E): HA 2.974 2.974 4.424 -1.450 RESID 733 (E): C 175.819 175.819 175.350 0.469 RESID 733 (E): CA 58.898 58.898 56.365 2.533 RESID 733 (E): CB 28.991 28.991 29.461 -0.470 RESID 733 (E): H 8.615 8.615 8.502 0.113 RESID 734 (A): N 117.705 117.705 122.796 -5.091 RESID 734 (A): HA 3.912 3.912 4.377 -0.465 RESID 734 (A): C 177.024 177.024 177.152 -0.128 RESID 734 (A): CA 53.262 53.262 53.199 0.063 RESID 734 (A): CB 19.797 19.797 20.213 -0.416 RESID 734 (A): H 7.654 7.654 7.830 -0.176 RESID 735 (K): N 119.239 119.239 120.273 -1.034 RESID 735 (K): HA 4.091 4.091 4.265 -0.174 RESID 735 (K): C 172.048 172.048 174.273 -2.225 RESID 735 (K): CA 54.373 54.373 54.934 -0.561 RESID 735 (K): CB 33.343 33.343 33.923 -0.580 RESID 735 (K): H 7.214 7.214 7.877 -0.663 RESID 736 (K): N 123.194 123.194 123.552 -0.358 RESID 736 (K): HA 4.737 4.737 3.770 0.967 RESID 736 (K): C 174.901 174.901 175.858 -0.957 RESID 736 (K): CA 54.703 54.703 55.747 -1.044 RESID 736 (K): CB 35.093 35.093 33.234 1.859 RESID 736 (K): H 7.850 7.850 8.069 -0.219 RESID 737 (F): N 117.645 117.645 119.814 -2.169 RESID 737 (F): HA 4.926 4.926 4.556 0.370 RESID 737 (F): C 175.500 175.500 175.222 0.278 RESID 737 (F): CA 56.913 56.913 57.200 -0.287 RESID 737 (F): CB 43.468 43.468 42.645 0.823 RESID 737 (F): H 9.079 9.079 8.914 0.165 RESID 738 (D): N 119.264 119.264 120.827 -1.563 RESID 738 (D): HA 4.717 4.717 3.412 1.305 RESID 738 (D): C 176.014 176.014 176.372 -0.358 RESID 738 (D): CA 55.645 55.645 56.627 -0.982 RESID 738 (D): CB 41.720 41.720 41.028 0.692 RESID 738 (D): H 9.332 9.332 8.450 0.882 RESID 739 (S): N 108.541 108.541 110.713 -2.172 RESID 739 (S): HA 4.649 4.649 4.665 -0.016 RESID 739 (S): C 173.719 173.719 174.838 -1.119 RESID 739 (S): CA 57.148 57.148 57.134 0.014 RESID 739 (S): CB 66.475 66.475 65.565 0.910 RESID 739 (S): H 7.379 7.379 7.654 -0.275 RESID 740 (L): N 122.926 122.926 123.202 -0.276 RESID 740 (L): HA 3.756 3.756 3.946 -0.190 RESID 740 (L): C 177.267 177.267 178.062 -0.795 RESID 740 (L): CA 57.834 57.834 58.023 -0.189 RESID 740 (L): CB 40.583 40.583 41.739 -1.156 RESID 740 (L): H 8.939 8.939 8.389 0.550 RESID 741 (L): N 116.722 116.722 117.281 -0.559 RESID 741 (L): HA 3.775 3.775 3.939 -0.164 RESID 741 (L): C 177.528 177.528 178.101 -0.573 RESID 741 (L): CA 58.139 58.139 58.274 -0.135 RESID 741 (L): CB 41.677 41.677 41.421 0.256 RESID 741 (L): H 7.814 7.814 8.165 -0.351 RESID 742 (E): N 116.747 116.747 119.327 -2.580 RESID 742 (E): HA 3.867 3.867 4.012 -0.145 RESID 742 (E): C 178.282 178.282 178.415 -0.133 RESID 742 (E): CA 59.139 59.139 59.216 -0.077 RESID 742 (E): CB 30.433 30.433 29.033 1.400 RESID 742 (E): H 7.541 7.541 7.944 -0.403 RESID 743 (L): N 122.157 122.157 121.321 0.836 RESID 743 (L): HA 1.963 1.963 2.274 -0.311 RESID 743 (L): C 177.315 177.315 178.226 -0.911 RESID 743 (L): CA 58.739 58.739 57.562 1.177 RESID 743 (L): CB 41.715 41.715 41.584 0.131 RESID 743 (L): H 7.076 7.076 7.217 -0.141 RESID 744 (V): N 119.754 119.754 118.167 1.587 RESID 744 (V): HA 2.790 2.790 3.320 -0.530 RESID 744 (V): C 177.621 177.621 177.961 -0.340 RESID 744 (V): CA 66.844 66.844 66.910 -0.066 RESID 744 (V): CB 30.965 30.965 30.885 0.080 RESID 744 (V): H 8.116 8.116 7.715 0.401 RESID 745 (E): N 116.169 116.169 119.228 -3.059 RESID 745 (E): HA 3.715 3.715 3.862 -0.147 RESID 745 (E): C 179.560 179.560 178.922 0.638 RESID 745 (E): CA 59.322 59.322 59.398 -0.076 RESID 745 (E): CB 29.086 29.086 29.464 -0.378 RESID 745 (E): H 8.168 8.168 7.625 0.543 RESID 746 (Y): N 120.022 120.022 120.733 -0.711 RESID 746 (Y): HA 4.093 4.093 4.098 -0.005 RESID 746 (Y): C 180.010 180.010 178.274 1.736 RESID 746 (Y): CA 62.594 62.594 61.603 0.991 RESID 746 (Y): CB 38.828 38.828 38.420 0.408 RESID 746 (Y): H 7.774 7.774 7.518 0.256 RESID 747 (Y): N 118.480 118.480 116.824 1.656 RESID 747 (Y): HA 5.055 5.055 4.509 0.546 RESID 747 (Y): C 175.796 175.796 178.654 -2.858 RESID 747 (Y): CA 61.137 61.137 60.317 0.820 RESID 747 (Y): CB 36.930 36.930 37.709 -0.779 RESID 747 (Y): H 7.782 7.782 7.523 0.259 RESID 748 (Q): N 118.696 118.696 117.927 0.769 RESID 748 (Q): HA 4.389 4.389 3.828 0.561 RESID 748 (Q): C 177.777 177.777 176.320 1.457 RESID 748 (Q): CA 57.717 57.717 59.192 -1.475 RESID 748 (Q): CB 28.520 28.520 28.788 -0.268 RESID 748 (Q): H 7.838 7.838 7.757 0.081 RESID 749 (C): N 111.118 111.118 116.158 -5.040 RESID 749 (C): HA 4.602 4.602 4.479 0.123 RESID 749 (C): C 172.887 172.887 173.403 -0.516 RESID 749 (C): CA 57.434 57.434 57.717 -0.283 RESID 749 (C): CB 29.266 29.266 27.087 2.179 RESID 749 (C): H 7.145 7.145 7.417 -0.272 RESID 750 (H): N 120.227 120.227 119.308 0.919 RESID 750 (H): HA 4.332 4.332 4.490 -0.158 RESID 750 (H): C 171.842 171.842 173.625 -1.783 RESID 750 (H): CA 55.077 55.077 55.078 -0.001 RESID 750 (H): CB 29.376 29.376 32.840 -3.463 RESID 750 (H): H 7.470 7.470 7.724 -0.254 RESID 751 (S): N 113.120 113.120 118.034 -4.914 RESID 751 (S): HA 3.782 3.782 4.537 -0.755 RESID 751 (S): C 176.653 176.653 175.952 0.701 RESID 751 (S): CA 57.812 57.812 58.627 -0.815 RESID 751 (S): CB 62.783 62.783 63.742 -0.959 RESID 751 (S): H 8.404 8.404 8.713 -0.309 RESID 752 (L): N 127.293 127.293 118.847 8.446 RESID 752 (L): HA 4.069 4.069 5.065 -0.996 RESID 752 (L): C 177.524 177.524 177.589 -0.065 RESID 752 (L): CA 57.396 57.396 54.792 2.604 RESID 752 (L): CB 42.487 42.487 40.529 1.958 RESID 752 (L): H 8.553 8.553 7.881 0.672 RESID 753 (K): N 122.249 122.249 119.092 3.157 RESID 753 (K): HA 4.328 4.328 4.420 -0.092 RESID 753 (K): C 176.426 176.426 178.034 -1.608 RESID 753 (K): CA 57.554 57.554 58.708 -1.154 RESID 753 (K): CB 32.174 32.174 31.323 0.851 RESID 753 (K): H 8.303 8.303 8.216 0.087 RESID 754 (E): N 115.401 115.401 118.924 -3.523 RESID 754 (E): HA 4.085 4.085 4.136 -0.051 RESID 754 (E): C 176.838 176.838 177.989 -1.151 RESID 754 (E): CA 58.097 58.097 58.665 -0.568 RESID 754 (E): CB 29.500 29.500 29.355 0.145 RESID 754 (E): H 7.188 7.188 8.669 -1.481 RESID 755 (S): N 113.852 113.852 114.008 -0.156 RESID 755 (S): HA 4.402 4.402 4.501 -0.099 RESID 755 (S): C 172.067 172.067 174.619 -2.552 RESID 755 (S): CA 59.448 59.448 60.266 -0.818 RESID 755 (S): CB 65.680 65.680 64.727 0.953 RESID 755 (S): H 7.838 7.838 7.725 0.113 RESID 756 (F): N 121.742 121.742 121.664 0.078 RESID 756 (F): HA 4.570 4.570 4.778 -0.208 RESID 756 (F): C 174.941 174.941 175.330 -0.389 RESID 756 (F): CA 56.748 56.748 56.369 0.379 RESID 756 (F): CB 40.281 40.281 39.928 0.353 RESID 756 (F): H 8.223 8.223 8.554 -0.331 RESID 757 (K): N 122.713 122.713 124.070 -1.357 RESID 757 (K): HA 4.071 4.071 4.201 -0.130 RESID 757 (K): C 176.793 176.793 177.174 -0.381 RESID 757 (K): CA 59.157 59.157 58.638 0.519 RESID 757 (K): CB 32.333 32.333 32.081 0.252 RESID 757 (K): H 8.388 8.388 8.755 -0.367 RESID 758 (Q): N 114.972 114.972 116.864 -1.892 RESID 758 (Q): HA 4.161 4.161 4.356 -0.195 RESID 758 (Q): C 175.591 175.591 175.423 0.168 RESID 758 (Q): CA 56.469 56.469 56.410 0.059 RESID 758 (Q): CB 27.987 27.987 29.259 -1.272 RESID 758 (Q): H 8.662 8.662 8.319 0.343 RESID 759 (L): N 124.472 124.472 121.641 2.831 RESID 759 (L): HA 3.679 3.679 4.578 -0.899 RESID 759 (L): C 173.228 173.228 174.887 -1.659 RESID 759 (L): CA 52.325 52.325 54.318 -1.993 RESID 759 (L): CB 41.512 41.512 42.467 -0.955 RESID 759 (L): H 7.884 7.884 7.563 0.321 RESID 760 (D): N 119.321 119.321 125.388 -6.067 RESID 760 (D): HA 4.485 4.485 4.868 -0.383 RESID 760 (D): C 173.467 173.467 175.255 -1.788 RESID 760 (D): CA 52.125 52.125 53.847 -1.722 RESID 760 (D): CB 39.028 39.028 41.312 -2.284 RESID 760 (D): H 6.594 6.594 8.419 -1.825 RESID 761 (T): N 117.213 117.213 112.690 4.523 RESID 761 (T): HA 4.643 4.643 4.365 0.278 RESID 761 (T): C 172.158 172.158 172.898 -0.740 RESID 761 (T): CA 60.197 60.197 59.711 0.486 RESID 761 (T): CB 69.046 69.046 70.210 -1.164 RESID 761 (T): H 7.637 7.637 7.385 0.252 RESID 762 (T): N 114.193 114.193 113.468 0.725 RESID 762 (T): HA 4.569 4.569 4.368 0.201 RESID 762 (T): C 175.698 175.698 173.294 2.404 RESID 762 (T): CA 60.808 60.808 60.128 0.680 RESID 762 (T): CB 70.636 70.636 71.911 -1.275 RESID 762 (T): H 7.284 7.284 7.931 -0.647 RESID 763 (L): N 117.473 117.473 121.394 -3.921 RESID 763 (L): HA 3.463 3.463 4.060 -0.597 RESID 763 (L): C 174.348 174.348 176.644 -2.296 RESID 763 (L): CA 53.982 53.982 55.186 -1.204 RESID 763 (L): CB 35.683 35.683 40.231 -4.548 RESID 763 (L): H 8.093 8.093 8.107 -0.014 RESID 764 (K): N 127.491 127.491 123.901 3.590 RESID 764 (K): HA 3.958 3.958 4.295 -0.337 RESID 764 (K): C 176.734 176.734 176.128 0.606 RESID 764 (K): CA 59.696 59.696 57.079 2.617 RESID 764 (K): CB 35.167 35.167 34.744 0.423 RESID 764 (K): H 7.118 7.118 7.997 -0.879 RESID 765 (Y): N 115.804 115.804 118.542 -2.738 RESID 765 (Y): HA 5.464 5.464 4.975 0.489 RESID 765 (Y): C 172.048 172.048 172.735 -0.687 RESID 765 (Y): CA 52.519 52.519 55.559 -3.041 RESID 765 (Y): CB 40.376 40.376 37.687 2.689 RESID 765 (Y): H 7.848 7.848 8.205 -0.357 RESID 766 (P): HA 3.626 3.626 4.085 -0.459 RESID 766 (P): C 180.469 180.469 177.317 3.152 RESID 767 (Y): N 122.791 122.791 118.098 4.693 RESID 767 (Y): HA 3.784 3.784 3.861 -0.077 RESID 767 (Y): C 174.575 174.575 177.329 -2.754 RESID 767 (Y): CA 60.986 60.986 60.299 0.687 RESID 767 (Y): CB 37.626 37.626 37.361 0.265 RESID 767 (Y): H 8.306 8.306 7.986 0.320 RESID 768 (K): N 118.817 118.817 119.448 -0.631 RESID 768 (K): HA 3.903 3.903 3.781 0.122 RESID 768 (K): C 176.259 176.259 176.090 0.169 RESID 768 (K): CA 56.595 56.595 58.009 -1.414 RESID 768 (K): CB 32.605 32.605 32.302 0.303 RESID 768 (K): H 6.785 6.785 7.871 -1.086 RESID 769 (S): N 114.539 114.539 112.767 1.772 RESID 769 (S): HA 4.317 4.317 4.544 -0.227 RESID 769 (S): C 174.092 174.092 173.051 1.041 RESID 769 (S): CA 58.647 58.647 58.666 -0.019 RESID 769 (S): CB 63.883 63.883 64.076 -0.194 RESID 769 (S): H 7.765 7.765 7.902 -0.137 RESID 770 (R): N 122.458 122.458 125.355 -2.897 RESID 770 (R): HA 4.322 4.322 4.575 -0.253 RESID 770 (R): C 175.130 175.130 175.760 -0.630 RESID 770 (R): CA 55.664 55.664 56.215 -0.551 RESID 770 (R): CB 30.880 30.880 31.182 -0.302 RESID 770 (R): H 8.082 8.082 8.796 -0.714 N HA C CA CB H RESID 662 (P): ----- -0.230 0.435 0.640 -0.523 ----- RESID 663 (S): 0.760 -0.217 1.142 0.168 0.435 0.012 RESID 664 (R): -1.105 0.317 1.213 -1.099 0.705 -0.077 RESID 665 (E): 5.385 0.226 0.905 -0.609 0.223 -0.107 RESID 666 (I): 1.099 -0.314 -1.310 0.686 0.277 -0.354 RESID 667 (D): -4.259 0.006 0.767 -2.255 1.288 -0.634 RESID 668 (Y): 4.690 -0.088 -1.098 0.424 -1.275 0.629 RESID 669 (T): -2.673 0.094 -0.044 0.464 0.799 0.074 RESID 670 (A): -3.027 0.059 0.230 -0.702 0.764 0.201 RESID 671 (Y): 0.457 -0.089 0.791 0.768 -0.680 0.449 RESID 672 (P): ----- -0.035 -3.015 -0.518 -1.100 ----- RESID 673 (W): -3.600 0.073 0.073 -1.847 3.816 -1.086 RESID 674 (F): 1.239 0.187 0.153 1.859 -0.814 0.224 RESID 675 (A): 4.575 0.673 0.228 -0.640 1.662 0.653 RESID 676 (G): ----- ----- 0.644 1.949 ----- ----- RESID 677 (N): 2.941 -0.058 -0.445 1.012 -0.347 0.195 RESID 678 (M): 2.667 -0.237 -0.115 0.180 1.969 -0.227 RESID 679 (E): 2.428 -0.084 0.701 -0.510 0.095 0.032 RESID 680 (R): 3.770 -0.802 -1.295 0.825 -0.398 0.375 RESID 681 (Q): -1.266 -0.057 0.247 0.116 -0.342 0.481 RESID 682 (Q): 0.999 -0.010 -0.294 -0.358 -0.201 -1.314 RESID 683 (T): 1.600 -0.316 ----- -0.248 -0.822 0.166 RESID 684 (D): 2.459 -0.225 1.224 1.082 -1.024 0.784 RESID 685 (N): -1.150 -0.254 -0.755 0.538 -0.547 -0.207 RESID 686 (L): -0.366 -0.041 1.615 0.330 0.536 0.414 RESID 687 (L): 0.968 -0.689 1.202 2.215 2.309 0.517 RESID 688 (K): -0.741 -0.475 0.045 2.395 -0.678 0.333 RESID 689 (S): -1.974 -0.224 1.137 1.055 -0.053 -0.606 RESID 690 (H): -0.749 -0.074 -1.034 -0.730 0.381 0.086 RESID 691 (A): -3.332 -0.025 2.660 -0.612 0.559 -0.211 RESID 692 (S): 2.992 -0.380 0.734 1.626 0.930 0.473 RESID 693 (G): 0.660 ----- 1.959 -0.680 ----- 1.570 RESID 694 (T): 2.712 0.071 -0.053 2.192 -3.359 0.708 RESID 695 (Y): 0.860 0.461 -1.310 0.207 2.689 0.691 RESID 696 (L): -1.223 -0.206 -0.324 -0.565 0.348 0.102 RESID 697 (I): 2.491 0.320 -1.544 -0.411 -2.692 0.374 RESID 698 (R): -2.042 0.613 -1.047 -2.010 0.700 0.114 RESID 699 (E): 2.518 0.722 1.973 0.459 -0.913 -0.189 RESID 700 (R): 2.434 -0.201 ----- ----- ----- 0.509 RESID 701 (P): ----- -0.180 0.617 1.073 1.226 ----- RESID 702 (A): -2.929 -0.047 1.331 -0.023 -1.171 0.148 RESID 703 (E): -0.674 0.240 0.273 ----- ----- -1.000 RESID 704 (A): -4.795 -0.161 0.031 ----- ----- -0.091 RESID 705 (E): ----- 0.050 -0.229 ----- ----- -0.985 RESID 706 (R): 2.608 0.102 0.785 ----- ----- 0.442 RESID 707 (F): -5.455 1.215 0.118 ----- ----- 0.637 RESID 708 (A): -3.801 -0.203 0.548 0.215 -0.641 0.515 RESID 709 (I): -2.003 -0.035 -0.282 0.106 0.729 0.113 RESID 710 (S): 2.430 0.264 -0.936 -0.148 0.438 0.767 RESID 711 (I): -1.725 0.257 -0.208 -1.436 -0.423 0.537 RESID 712 (K): 3.969 -0.384 -0.288 -0.438 -0.253 0.038 RESID 713 (F): 3.362 0.187 0.169 0.165 -1.789 0.774 RESID 714 (N): 3.609 -0.316 -0.056 0.846 -1.556 0.086 RESID 715 (D): 3.921 0.370 -0.284 -0.658 0.198 -0.097 RESID 716 (E): 2.590 0.071 -0.184 0.082 -0.215 0.264 RESID 717 (V): -1.503 -0.182 -0.933 0.843 0.885 -0.086 RESID 718 (K): 0.748 -0.179 -1.275 -1.366 -0.643 0.801 RESID 719 (H): -2.012 0.380 0.369 0.223 3.009 -0.230 RESID 720 (I): 1.070 -0.167 0.022 -0.906 1.724 1.500 RESID 721 (K): 1.046 -0.639 -0.832 1.901 -1.446 0.224 RESID 722 (V): 2.227 -0.474 -0.263 0.777 -4.536 -0.352 RESID 723 (V): 3.903 -0.290 0.014 0.602 -1.643 0.363 RESID 724 (E): -2.297 -0.006 0.018 -0.591 0.917 -0.254 RESID 725 (K): 0.373 -0.169 -0.167 0.527 -0.711 0.001 RESID 726 (D): 4.422 -0.231 -1.281 0.833 -0.735 0.432 RESID 727 (N): -1.969 -0.212 -0.581 0.154 -0.504 -0.393 RESID 728 (W): 2.361 0.101 -0.168 0.113 0.786 0.194 RESID 729 (I): 2.661 0.442 1.549 -1.243 -0.852 -0.125 RESID 730 (H): -4.451 0.039 -0.807 0.994 -1.027 0.259 RESID 731 (I): -9.294 0.459 ----- -0.142 0.175 0.333 RESID 732 (T): 2.718 0.362 0.787 -0.353 0.052 1.261 RESID 733 (E): 3.788 -1.450 0.469 2.533 -0.470 0.113 RESID 734 (A): -5.091 -0.465 -0.128 0.063 -0.416 -0.176 RESID 735 (K): -1.034 -0.174 -2.225 -0.561 -0.580 -0.663 RESID 736 (K): -0.358 0.967 -0.957 -1.044 1.859 -0.219 RESID 737 (F): -2.169 0.370 0.278 -0.287 0.823 0.165 RESID 738 (D): -1.563 1.305 -0.358 -0.982 0.692 0.882 RESID 739 (S): -2.172 -0.016 -1.119 0.014 0.910 -0.275 RESID 740 (L): -0.276 -0.190 -0.795 -0.189 -1.156 0.550 RESID 741 (L): -0.559 -0.164 -0.573 -0.135 0.256 -0.351 RESID 742 (E): -2.580 -0.145 -0.133 -0.077 1.400 -0.403 RESID 743 (L): 0.836 -0.311 -0.911 1.177 0.131 -0.141 RESID 744 (V): 1.587 -0.530 -0.340 -0.066 0.080 0.401 RESID 745 (E): -3.059 -0.147 0.638 -0.076 -0.378 0.543 RESID 746 (Y): -0.711 -0.005 1.736 0.991 0.408 0.256 RESID 747 (Y): 1.656 0.546 -2.858 0.820 -0.779 0.259 RESID 748 (Q): 0.769 0.561 1.457 -1.475 -0.268 0.081 RESID 749 (C): -5.040 0.123 -0.516 -0.283 2.179 -0.272 RESID 750 (H): 0.919 -0.158 -1.783 -0.001 -3.463 -0.254 RESID 751 (S): -4.914 -0.755 0.701 -0.815 -0.959 -0.309 RESID 752 (L): 8.446 -0.996 -0.065 2.604 1.958 0.672 RESID 753 (K): 3.157 -0.092 -1.608 -1.154 0.851 0.087 RESID 754 (E): -3.523 -0.051 -1.151 -0.568 0.145 -1.481 RESID 755 (S): -0.156 -0.099 -2.552 -0.818 0.953 0.113 RESID 756 (F): 0.078 -0.208 -0.389 0.379 0.353 -0.331 RESID 757 (K): -1.357 -0.130 -0.381 0.519 0.252 -0.367 RESID 758 (Q): -1.892 -0.195 0.168 0.059 -1.272 0.343 RESID 759 (L): 2.831 -0.899 -1.659 -1.993 -0.955 0.321 RESID 760 (D): -6.067 -0.383 -1.788 -1.722 -2.284 -1.825 RESID 761 (T): 4.523 0.278 -0.740 0.486 -1.164 0.252 RESID 762 (T): 0.725 0.201 2.404 0.680 -1.275 -0.647 RESID 763 (L): -3.921 -0.597 -2.296 -1.204 -4.548 -0.014 RESID 764 (K): 3.590 -0.337 0.606 2.617 0.423 -0.879 RESID 765 (Y): -2.738 0.489 -0.687 -3.041 2.689 -0.357 RESID 766 (P): ----- -0.459 3.152 ----- ----- ----- RESID 767 (Y): 4.693 -0.077 -2.754 0.687 0.265 0.320 RESID 768 (K): -0.631 0.122 0.169 -1.414 0.303 -1.086 RESID 769 (S): 1.772 -0.227 1.041 -0.019 -0.194 -0.137 RESID 770 (R): -2.897 -0.253 -0.630 -0.551 -0.302 -0.714 DATA CS_STAT_INFO N RMS: 3.013 ppm Count: 104 Average Difference: -0.078 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 112 Average Difference: 0.047 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 106 Average Difference: 0.116 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 103 Average Difference: -0.036 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 101 Average Difference: 0.069 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 105 Average Difference: -0.054 +/- 0.563 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.545 1.001 RESID 660 (R): HA 4.576 4.576 4.765 -0.189 RESID 660 (R): CA 53.850 53.850 54.796 -0.946 RESID 660 (R): CB 30.347 30.347 31.439 -1.092 RESID 660 (R): H 8.258 8.258 8.494 -0.236 RESID 662 (P): HA 4.356 4.356 4.496 -0.140 RESID 662 (P): C 177.047 177.047 176.701 0.346 RESID 662 (P): CA 63.221 63.221 62.591 0.630 RESID 662 (P): CB 31.975 31.975 32.523 -0.548 RESID 663 (S): N 116.108 116.108 118.038 -1.930 RESID 663 (S): HA 4.335 4.335 4.593 -0.258 RESID 663 (S): C 174.708 174.708 174.314 0.394 RESID 663 (S): CA 58.639 58.639 58.314 0.325 RESID 663 (S): CB 63.849 63.849 63.914 -0.065 RESID 663 (S): H 8.385 8.385 8.487 -0.102 RESID 664 (R): N 122.132 122.132 125.971 -3.839 RESID 664 (R): HA 4.319 4.319 4.522 -0.203 RESID 664 (R): C 175.951 175.951 175.213 0.738 RESID 664 (R): CA 55.931 55.931 55.962 -0.031 RESID 664 (R): CB 30.832 30.832 31.372 -0.539 RESID 664 (R): H 8.347 8.347 8.668 -0.321 RESID 665 (E): N 122.268 122.268 123.725 -1.457 RESID 665 (E): HA 4.262 4.262 4.574 -0.312 RESID 665 (E): C 175.809 175.809 175.636 0.173 RESID 665 (E): CA 56.170 56.170 55.870 0.300 RESID 665 (E): CB 29.908 29.908 31.163 -1.255 RESID 665 (E): H 8.336 8.336 8.597 -0.261 RESID 666 (I): N 123.984 123.984 123.331 0.653 RESID 666 (I): HA 3.780 3.780 3.928 -0.148 RESID 666 (I): C 174.325 174.325 176.615 -2.290 RESID 666 (I): CA 60.809 60.809 61.532 -0.723 RESID 666 (I): CB 39.233 39.233 38.263 0.970 RESID 666 (I): H 7.920 7.920 8.300 -0.380 RESID 667 (D): N 124.228 124.228 128.501 -4.273 RESID 667 (D): HA 4.568 4.568 4.529 0.039 RESID 667 (D): C 177.001 177.001 176.048 0.953 RESID 667 (D): CA 51.991 51.991 54.332 -2.341 RESID 667 (D): CB 40.310 40.310 38.859 1.451 RESID 667 (D): H 8.072 8.072 8.614 -0.542 RESID 668 (Y): N 125.329 125.329 120.292 5.037 RESID 668 (Y): HA 4.128 4.128 4.115 0.013 RESID 668 (Y): C 175.901 175.901 177.025 -1.124 RESID 668 (Y): CA 60.557 60.557 60.613 -0.056 RESID 668 (Y): CB 36.166 36.166 37.627 -1.460 RESID 668 (Y): H 8.493 8.493 7.787 0.706 RESID 669 (T): N 108.533 108.533 112.174 -3.641 RESID 669 (T): HA 4.082 4.082 3.479 0.603 RESID 669 (T): C 175.170 175.170 175.093 0.077 RESID 669 (T): CA 64.701 64.701 64.425 0.275 RESID 669 (T): CB 68.924 68.924 68.382 0.543 RESID 669 (T): H 7.948 7.948 7.759 0.189 RESID 670 (A): N 121.252 121.252 123.155 -1.903 RESID 670 (A): HA 4.023 4.023 4.023 0.000 RESID 670 (A): C 177.747 177.747 177.847 -0.100 RESID 670 (A): CA 52.499 52.499 52.772 -0.272 RESID 670 (A): CB 19.227 19.227 18.571 0.656 RESID 670 (A): H 7.366 7.366 7.170 0.196 RESID 671 (Y): N 117.895 117.895 117.492 0.403 RESID 671 (Y): HA 4.252 4.252 4.270 -0.018 RESID 671 (Y): C 176.545 176.545 175.426 1.119 RESID 671 (Y): CA 56.472 56.472 55.903 0.569 RESID 671 (Y): CB 36.559 36.559 37.221 -0.662 RESID 671 (Y): H 7.490 7.490 7.108 0.382 RESID 672 (P): HA 4.300 4.300 4.335 -0.035 RESID 672 (P): C 173.638 173.638 176.222 -2.584 RESID 672 (P): CA 63.751 63.751 64.027 -0.276 RESID 672 (P): CB 31.244 31.244 32.084 -0.840 RESID 673 (W): N 109.940 109.940 114.180 -4.240 RESID 673 (W): HA 4.706 4.706 4.948 -0.242 RESID 673 (W): C 175.471 175.471 174.278 1.193 RESID 673 (W): CA 52.850 52.850 54.458 -1.608 RESID 673 (W): CB 32.436 32.436 28.193 4.243 RESID 673 (W): H 6.184 6.184 7.307 -1.123 RESID 674 (F): N 123.228 123.228 121.072 2.156 RESID 674 (F): HA 5.101 5.101 4.639 0.462 RESID 674 (F): C 174.684 174.684 173.637 1.047 RESID 674 (F): CA 59.566 59.566 56.876 2.690 RESID 674 (F): CB 39.968 39.968 41.959 -1.991 RESID 674 (F): H 7.585 7.585 7.531 0.054 RESID 675 (A): N 130.573 130.573 127.334 3.239 RESID 675 (A): HA 4.842 4.842 4.542 0.300 RESID 675 (A): C 177.161 177.161 176.989 0.172 RESID 675 (A): CA 51.168 51.168 51.640 -0.472 RESID 675 (A): CB 21.968 21.968 20.673 1.295 RESID 675 (A): H 9.004 9.004 8.495 0.509 RESID 676 (G): C 174.000 174.000 172.940 1.060 RESID 676 (G): CA 46.490 46.490 44.572 1.918 RESID 677 (N): N 124.182 124.182 120.619 3.563 RESID 677 (N): HA 5.006 5.006 4.732 0.274 RESID 677 (N): C 174.916 174.916 175.069 -0.153 RESID 677 (N): CA 52.605 52.605 53.500 -0.895 RESID 677 (N): CB 37.065 37.065 37.436 -0.371 RESID 677 (N): H 8.657 8.657 8.615 0.042 RESID 678 (M): N 122.806 122.806 122.780 0.026 RESID 678 (M): HA 4.173 4.173 4.537 -0.364 RESID 678 (M): C 175.317 175.317 174.841 0.476 RESID 678 (M): CA 56.274 56.274 54.871 1.403 RESID 678 (M): CB 35.581 35.581 34.773 0.808 RESID 678 (M): H 7.158 7.158 7.992 -0.834 RESID 679 (E): N 124.655 124.655 119.682 4.973 RESID 679 (E): HA 4.201 4.201 4.679 -0.478 RESID 679 (E): C 178.105 178.105 177.531 0.574 RESID 679 (E): CA 56.016 56.016 55.089 0.927 RESID 679 (E): CB 30.890 30.890 31.638 -0.748 RESID 679 (E): H 8.687 8.687 8.475 0.212 RESID 680 (R): N 125.764 125.764 121.839 3.925 RESID 680 (R): HA 3.280 3.280 3.960 -0.680 RESID 680 (R): C 177.559 177.559 178.431 -0.872 RESID 680 (R): CA 61.054 61.054 60.641 0.413 RESID 680 (R): CB 29.868 29.868 29.995 -0.127 RESID 680 (R): H 9.191 9.191 8.763 0.428 RESID 681 (Q): N 118.109 118.109 118.691 -0.582 RESID 681 (Q): HA 3.993 3.993 4.124 -0.131 RESID 681 (Q): C 178.252 178.252 178.458 -0.206 RESID 681 (Q): CA 59.599 59.599 59.381 0.218 RESID 681 (Q): CB 27.765 27.765 28.003 -0.238 RESID 681 (Q): H 9.085 9.085 8.554 0.531 RESID 682 (Q): N 118.128 118.128 117.949 0.179 RESID 682 (Q): HA 4.051 4.051 4.060 -0.009 RESID 682 (Q): C 178.328 178.328 178.743 -0.415 RESID 682 (Q): CA 58.765 58.765 59.332 -0.567 RESID 682 (Q): CB 28.232 28.232 28.474 -0.242 RESID 682 (Q): H 7.287 7.287 8.627 -1.340 RESID 683 (T): N 116.436 116.436 116.560 -0.124 RESID 683 (T): HA 3.641 3.641 3.916 -0.275 RESID 683 (T): CA 67.504 67.504 67.115 0.389 RESID 683 (T): CB 67.667 67.667 68.682 -1.015 RESID 683 (T): H 7.813 7.813 8.326 -0.513 RESID 684 (D): N 123.084 123.084 121.246 1.838 RESID 684 (D): HA 4.228 4.228 4.457 -0.229 RESID 684 (D): C 178.426 178.426 178.149 0.277 RESID 684 (D): CA 58.020 58.020 57.503 0.517 RESID 684 (D): CB 39.826 39.826 41.283 -1.457 RESID 684 (D): H 8.384 8.384 8.082 0.302 RESID 685 (N): N 116.068 116.068 118.393 -2.325 RESID 685 (N): HA 4.319 4.319 4.482 -0.163 RESID 685 (N): C 177.207 177.207 177.629 -0.422 RESID 685 (N): CA 55.747 55.747 55.133 0.614 RESID 685 (N): CB 38.197 38.197 37.985 0.212 RESID 685 (N): H 7.667 7.667 8.410 -0.743 RESID 686 (L): N 120.906 120.906 120.898 0.008 RESID 686 (L): HA 4.169 4.169 4.128 0.041 RESID 686 (L): C 179.394 179.394 177.838 1.556 RESID 686 (L): CA 57.821 57.821 57.716 0.105 RESID 686 (L): CB 42.692 42.692 41.761 0.931 RESID 686 (L): H 7.993 7.993 7.572 0.421 RESID 687 (L): N 114.941 114.941 113.147 1.794 RESID 687 (L): HA 4.051 4.051 4.627 -0.576 RESID 687 (L): C 178.742 178.742 177.278 1.464 RESID 687 (L): CA 56.437 56.437 54.419 2.018 RESID 687 (L): CB 42.842 42.842 41.645 1.197 RESID 687 (L): H 8.166 8.166 7.494 0.672 RESID 688 (K): N 118.446 118.446 118.217 0.229 RESID 688 (K): HA 3.713 3.713 4.116 -0.403 RESID 688 (K): C 177.260 177.260 177.356 -0.096 RESID 688 (K): CA 60.478 60.478 58.297 2.181 RESID 688 (K): CB 32.084 32.084 32.164 -0.080 RESID 688 (K): H 7.635 7.635 7.570 0.065 RESID 689 (S): N 111.039 111.039 112.127 -1.088 RESID 689 (S): HA 4.417 4.417 4.504 -0.087 RESID 689 (S): C 174.495 174.495 174.103 0.392 RESID 689 (S): CA 58.387 58.387 58.594 -0.207 RESID 689 (S): CB 63.281 63.281 64.119 -0.838 RESID 689 (S): H 7.709 7.709 8.211 -0.502 RESID 690 (H): N 120.253 120.253 121.007 -0.754 RESID 690 (H): HA 4.576 4.576 4.496 0.080 RESID 690 (H): C 173.913 173.913 174.967 -1.054 RESID 690 (H): CA 56.076 56.076 56.690 -0.614 RESID 690 (H): CB 31.853 31.853 30.665 1.188 RESID 690 (H): H 7.647 7.647 7.721 -0.074 RESID 691 (A): N 120.403 120.403 123.719 -3.316 RESID 691 (A): HA 4.278 4.278 4.390 -0.112 RESID 691 (A): C 179.503 179.503 177.232 2.271 RESID 691 (A): CA 51.718 51.718 51.737 -0.019 RESID 691 (A): CB 20.269 20.269 20.181 0.088 RESID 691 (A): H 8.452 8.452 8.530 -0.078 RESID 692 (S): N 117.464 117.464 115.429 2.035 RESID 692 (S): HA 4.047 4.047 4.577 -0.530 RESID 692 (S): C 175.307 175.307 175.712 -0.405 RESID 692 (S): CA 60.434 60.434 60.399 0.035 RESID 692 (S): CB 63.132 63.132 63.303 -0.171 RESID 692 (S): H 9.002 9.002 8.456 0.546 RESID 693 (G): N 113.364 113.364 115.979 -2.615 RESID 693 (G): C 174.739 174.739 173.724 1.015 RESID 693 (G): CA 44.850 44.850 45.141 -0.291 RESID 693 (G): H 9.873 9.873 9.640 0.233 RESID 694 (T): N 120.932 120.932 118.779 2.153 RESID 694 (T): HA 5.923 5.923 5.731 0.192 RESID 694 (T): C 173.253 173.253 173.548 -0.295 RESID 694 (T): CA 63.429 63.429 61.619 1.810 RESID 694 (T): CB 68.091 68.091 69.998 -1.907 RESID 694 (T): H 8.240 8.240 7.619 0.621 RESID 695 (Y): N 123.567 123.567 122.537 1.030 RESID 695 (Y): HA 5.976 5.976 5.483 0.493 RESID 695 (Y): C 171.737 171.737 172.962 -1.225 RESID 695 (Y): CA 55.235 55.235 54.951 0.284 RESID 695 (Y): CB 44.289 44.289 41.658 2.631 RESID 695 (Y): H 8.765 8.765 8.531 0.234 RESID 696 (L): N 115.294 115.294 116.482 -1.188 RESID 696 (L): HA 5.103 5.103 4.934 0.169 RESID 696 (L): C 174.368 174.368 174.508 -0.140 RESID 696 (L): CA 53.832 53.832 54.329 -0.497 RESID 696 (L): CB 46.294 46.294 46.293 0.001 RESID 696 (L): H 9.008 9.008 8.877 0.131 RESID 697 (I): N 122.087 122.087 121.263 0.824 RESID 697 (I): HA 5.293 5.293 4.678 0.615 RESID 697 (I): C 173.625 173.625 174.997 -1.372 RESID 697 (I): CA 59.806 59.806 59.037 0.769 RESID 697 (I): CB 38.766 38.766 38.365 0.401 RESID 697 (I): H 9.276 9.276 8.226 1.050 RESID 698 (R): N 123.307 123.307 125.521 -2.214 RESID 698 (R): HA 5.144 5.144 5.015 0.129 RESID 698 (R): C 173.789 173.789 174.453 -0.664 RESID 698 (R): CA 52.171 52.171 53.462 -1.291 RESID 698 (R): CB 33.426 33.426 34.068 -0.642 RESID 698 (R): H 9.032 9.032 8.650 0.382 RESID 699 (E): N 122.502 122.502 119.731 2.771 RESID 699 (E): HA 4.991 4.991 5.162 -0.171 RESID 699 (E): C 175.788 175.788 175.194 0.594 RESID 699 (E): CA 54.839 54.839 54.606 0.233 RESID 699 (E): CB 32.923 32.923 34.045 -1.122 RESID 699 (E): H 8.453 8.453 8.730 -0.277 RESID 700 (R): N 125.039 125.039 119.658 5.381 RESID 700 (R): HA 4.654 4.654 4.715 -0.061 RESID 700 (R): H 8.844 8.844 8.291 0.553 RESID 701 (P): HA 4.215 4.215 4.328 -0.113 RESID 701 (P): C 176.485 176.485 176.008 0.477 RESID 701 (P): CA 64.030 64.030 63.715 0.314 RESID 701 (P): CB 31.450 31.450 31.452 -0.002 RESID 702 (A): N 120.718 120.718 127.547 -6.829 RESID 702 (A): HA 4.243 4.243 4.333 -0.090 RESID 702 (A): C 176.924 176.924 176.891 0.033 RESID 702 (A): CA 52.068 52.068 51.771 0.297 RESID 702 (A): CB 19.427 19.427 20.751 -1.324 RESID 702 (A): H 8.217 8.217 7.551 0.666 RESID 703 (E): N 118.107 118.107 120.082 -1.975 RESID 703 (E): HA 4.305 4.305 4.232 0.073 RESID 703 (E): C 176.308 176.308 177.821 -1.513 RESID 703 (E): H 7.638 7.638 8.841 -1.203 RESID 704 (A): N 122.161 122.161 121.991 0.170 RESID 704 (A): HA 4.135 4.135 4.389 -0.254 RESID 704 (A): C 178.439 178.439 177.966 0.473 RESID 704 (A): H 8.596 8.596 7.814 0.782 RESID 705 (E): HA 4.646 4.646 4.685 -0.039 RESID 705 (E): C 175.340 175.340 175.957 -0.617 RESID 705 (E): H 7.642 7.642 8.484 -0.842 RESID 706 (R): N 122.871 122.871 121.305 1.566 RESID 706 (R): HA 4.640 4.640 4.336 0.304 RESID 706 (R): C 175.645 175.645 175.336 0.309 RESID 706 (R): H 8.163 8.163 7.530 0.633 RESID 707 (F): N 113.719 113.719 114.824 -1.105 RESID 707 (F): HA 5.784 5.784 4.872 0.912 RESID 707 (F): C 174.536 174.536 174.205 0.331 RESID 707 (F): H 8.370 8.370 7.663 0.707 RESID 708 (A): N 119.650 119.650 121.144 -1.494 RESID 708 (A): HA 5.120 5.120 4.771 0.349 RESID 708 (A): C 175.964 175.964 175.200 0.764 RESID 708 (A): CA 51.013 51.013 50.923 0.090 RESID 708 (A): CB 21.880 21.880 22.829 -0.949 RESID 708 (A): H 8.868 8.868 9.031 -0.163 RESID 709 (I): N 121.077 121.077 120.985 0.092 RESID 709 (I): HA 4.647 4.647 4.374 0.273 RESID 709 (I): C 175.049 175.049 174.658 0.391 RESID 709 (I): CA 60.499 60.499 60.670 -0.171 RESID 709 (I): CB 39.996 39.996 40.322 -0.326 RESID 709 (I): H 9.130 9.130 8.489 0.641 RESID 710 (S): N 125.122 125.122 122.878 2.244 RESID 710 (S): HA 5.454 5.454 4.952 0.502 RESID 710 (S): C 172.024 172.024 172.759 -0.735 RESID 710 (S): CA 57.614 57.614 56.735 0.879 RESID 710 (S): CB 64.989 64.989 64.378 0.611 RESID 710 (S): H 9.204 9.204 8.677 0.527 RESID 711 (I): N 121.512 121.512 124.813 -3.301 RESID 711 (I): HA 5.139 5.139 4.932 0.207 RESID 711 (I): C 173.093 173.093 173.345 -0.252 RESID 711 (I): CA 57.633 57.633 59.220 -1.587 RESID 711 (I): CB 42.823 42.823 43.037 -0.214 RESID 711 (I): H 8.825 8.825 8.247 0.578 RESID 712 (K): N 128.814 128.814 125.119 3.695 RESID 712 (K): HA 4.755 4.755 4.789 -0.034 RESID 712 (K): C 174.850 174.850 174.275 0.575 RESID 712 (K): CA 54.245 54.245 54.767 -0.521 RESID 712 (K): CB 33.334 33.334 33.766 -0.432 RESID 712 (K): H 8.863 8.863 8.940 -0.077 RESID 713 (F): N 130.119 130.119 125.843 4.276 RESID 713 (F): HA 4.868 4.868 4.979 -0.111 RESID 713 (F): C 174.223 174.223 174.376 -0.153 RESID 713 (F): CA 58.149 58.149 57.234 0.915 RESID 713 (F): CB 41.602 41.602 43.164 -1.562 RESID 713 (F): H 9.373 9.373 8.281 1.092 RESID 714 (N): N 125.766 125.766 124.365 1.401 RESID 714 (N): HA 3.898 3.898 3.973 -0.075 RESID 714 (N): C 173.945 173.945 174.581 -0.636 RESID 714 (N): CA 55.006 55.006 54.147 0.859 RESID 714 (N): CB 35.962 35.962 37.840 -1.878 RESID 714 (N): H 8.364 8.364 7.884 0.480 RESID 715 (D): N 117.708 117.708 114.786 2.922 RESID 715 (D): HA 4.551 4.551 4.178 0.373 RESID 715 (D): C 174.766 174.766 174.271 0.495 RESID 715 (D): CA 55.045 55.045 56.276 -1.231 RESID 715 (D): CB 40.577 40.577 40.556 0.021 RESID 715 (D): H 8.536 8.536 8.341 0.195 RESID 716 (E): N 118.715 118.715 116.573 2.142 RESID 716 (E): HA 4.665 4.665 4.579 0.086 RESID 716 (E): C 173.786 173.786 174.728 -0.942 RESID 716 (E): CA 54.942 54.942 55.614 -0.672 RESID 716 (E): CB 34.163 34.163 33.583 0.580 RESID 716 (E): H 7.873 7.873 7.571 0.302 RESID 717 (V): N 120.798 120.798 125.308 -4.510 RESID 717 (V): HA 4.373 4.373 4.211 0.162 RESID 717 (V): C 175.325 175.325 175.438 -0.113 RESID 717 (V): CA 61.939 61.939 62.349 -0.410 RESID 717 (V): CB 32.017 32.017 32.293 -0.276 RESID 717 (V): H 8.473 8.473 8.524 -0.051 RESID 718 (K): N 127.136 127.136 129.435 -2.299 RESID 718 (K): HA 4.431 4.431 4.639 -0.208 RESID 718 (K): C 174.439 174.439 174.899 -0.460 RESID 718 (K): CA 52.809 52.809 54.094 -1.285 RESID 718 (K): CB 33.105 33.105 35.069 -1.964 RESID 718 (K): H 8.903 8.903 8.963 -0.060 RESID 719 (H): N 119.956 119.956 119.139 0.817 RESID 719 (H): HA 5.223 5.223 4.795 0.428 RESID 719 (H): C 175.173 175.173 174.391 0.782 RESID 719 (H): CA 55.160 55.160 55.035 0.126 RESID 719 (H): CB 32.882 32.882 30.043 2.839 RESID 719 (H): H 8.422 8.422 8.792 -0.370 RESID 720 (I): N 126.629 126.629 122.953 3.676 RESID 720 (I): HA 4.136 4.136 4.220 -0.084 RESID 720 (I): C 175.372 175.372 175.562 -0.190 RESID 720 (I): CA 59.976 59.976 61.439 -1.463 RESID 720 (I): CB 41.028 41.028 39.008 2.020 RESID 720 (I): H 9.646 9.646 8.545 1.101 RESID 721 (K): N 127.276 127.276 124.082 3.194 RESID 721 (K): HA 4.227 4.227 4.532 -0.305 RESID 721 (K): C 174.877 174.877 175.384 -0.507 RESID 721 (K): CA 57.540 57.540 55.825 1.715 RESID 721 (K): CB 33.049 33.049 34.716 -1.667 RESID 721 (K): H 8.741 8.741 8.468 0.273 RESID 722 (V): N 123.343 123.343 120.074 3.269 RESID 722 (V): HA 4.173 4.173 4.290 -0.117 RESID 722 (V): C 174.522 174.522 174.229 0.293 RESID 722 (V): CA 61.495 61.495 61.489 0.006 RESID 722 (V): CB 30.392 30.392 34.886 -4.494 RESID 722 (V): H 8.166 8.166 8.036 0.130 RESID 723 (V): N 127.934 127.934 125.411 2.523 RESID 723 (V): HA 4.146 4.146 4.344 -0.198 RESID 723 (V): C 174.212 174.212 174.605 -0.393 RESID 723 (V): CA 61.751 61.751 61.217 0.534 RESID 723 (V): CB 33.279 33.279 32.386 0.893 RESID 723 (V): H 8.469 8.469 8.260 0.209 RESID 724 (E): N 125.632 125.632 130.111 -4.479 RESID 724 (E): HA 5.156 5.156 5.274 -0.118 RESID 724 (E): C 175.573 175.573 175.145 0.428 RESID 724 (E): CA 54.557 54.557 55.392 -0.835 RESID 724 (E): CB 32.441 32.441 31.446 0.995 RESID 724 (E): H 8.518 8.518 8.348 0.170 RESID 725 (K): N 125.857 125.857 124.696 1.161 RESID 725 (K): HA 4.452 4.452 4.645 -0.193 RESID 725 (K): C 175.624 175.624 175.146 0.478 RESID 725 (K): CA 56.254 56.254 56.085 0.169 RESID 725 (K): CB 35.041 35.041 35.655 -0.614 RESID 725 (K): H 8.671 8.671 8.726 -0.055 RESID 726 (D): N 127.302 127.302 122.291 5.011 RESID 726 (D): HA 4.191 4.191 4.442 -0.251 RESID 726 (D): C 174.291 174.291 175.467 -1.176 RESID 726 (D): CA 56.022 56.022 54.904 1.117 RESID 726 (D): CB 39.391 39.391 40.023 -0.632 RESID 726 (D): H 9.485 9.485 8.970 0.515 RESID 727 (N): N 110.250 110.250 110.284 -0.034 RESID 727 (N): HA 4.223 4.223 4.411 -0.188 RESID 727 (N): C 173.825 173.825 173.667 0.158 RESID 727 (N): CA 54.672 54.672 54.536 0.136 RESID 727 (N): CB 37.344 37.344 36.700 0.644 RESID 727 (N): H 8.344 8.344 8.819 -0.475 RESID 728 (W): N 119.098 119.098 116.298 2.800 RESID 728 (W): HA 5.316 5.316 5.155 0.161 RESID 728 (W): C 174.989 174.989 174.806 0.183 RESID 728 (W): CA 56.712 56.712 56.281 0.431 RESID 728 (W): CB 33.343 33.343 33.219 0.124 RESID 728 (W): H 8.050 8.050 7.545 0.505 RESID 729 (I): N 121.706 121.706 120.968 0.738 RESID 729 (I): HA 5.512 5.512 5.290 0.222 RESID 729 (I): C 175.265 175.265 173.906 1.359 RESID 729 (I): CA 58.794 58.794 59.839 -1.045 RESID 729 (I): CB 41.091 41.091 41.812 -0.721 RESID 729 (I): H 9.298 9.298 9.589 -0.291 RESID 730 (H): N 121.063 121.063 123.619 -2.556 RESID 730 (H): HA 5.151 5.151 5.315 -0.164 RESID 730 (H): C 173.774 173.774 174.502 -0.728 RESID 730 (H): CA 56.519 56.519 55.519 1.000 RESID 730 (H): CB 32.509 32.509 31.427 1.082 RESID 730 (H): H 9.024 9.024 8.494 0.530 RESID 731 (I): N 112.363 112.363 117.508 -5.145 RESID 731 (I): HA 4.896 4.896 4.418 0.478 RESID 731 (I): CA 62.302 62.302 62.561 -0.259 RESID 731 (I): CB 39.387 39.387 38.730 0.657 RESID 731 (I): H 9.425 9.425 8.951 0.474 RESID 732 (T): N 117.292 117.292 112.778 4.514 RESID 732 (T): HA 4.679 4.679 4.483 0.196 RESID 732 (T): C 173.467 173.467 173.896 -0.429 RESID 732 (T): CA 59.795 59.795 60.335 -0.540 RESID 732 (T): CB 69.896 69.896 70.867 -0.970 RESID 732 (T): H 8.421 8.421 7.724 0.697 RESID 733 (E): N 123.689 123.689 121.729 1.960 RESID 733 (E): HA 2.974 2.974 4.424 -1.450 RESID 733 (E): C 175.819 175.819 176.109 -0.290 RESID 733 (E): CA 58.898 58.898 57.247 1.651 RESID 733 (E): CB 28.991 28.991 29.261 -0.270 RESID 733 (E): H 8.615 8.615 8.788 -0.173 RESID 734 (A): N 117.705 117.705 121.732 -4.027 RESID 734 (A): HA 3.912 3.912 4.282 -0.370 RESID 734 (A): C 177.024 177.024 177.267 -0.243 RESID 734 (A): CA 53.262 53.262 52.956 0.306 RESID 734 (A): CB 19.797 19.797 19.875 -0.078 RESID 734 (A): H 7.654 7.654 8.241 -0.587 RESID 735 (K): N 119.239 119.239 117.885 1.354 RESID 735 (K): HA 4.091 4.091 4.148 -0.057 RESID 735 (K): C 172.048 172.048 173.624 -1.576 RESID 735 (K): CA 54.373 54.373 55.615 -1.242 RESID 735 (K): CB 33.343 33.343 34.504 -1.161 RESID 735 (K): H 7.214 7.214 7.819 -0.605 RESID 736 (K): N 123.194 123.194 123.035 0.159 RESID 736 (K): HA 4.737 4.737 4.102 0.635 RESID 736 (K): C 174.901 174.901 175.673 -0.772 RESID 736 (K): CA 54.703 54.703 55.133 -0.430 RESID 736 (K): CB 35.093 35.093 32.979 2.114 RESID 736 (K): H 7.850 7.850 7.750 0.100 RESID 737 (F): N 117.645 117.645 120.507 -2.862 RESID 737 (F): HA 4.926 4.926 4.948 -0.022 RESID 737 (F): C 175.500 175.500 175.602 -0.102 RESID 737 (F): CA 56.913 56.913 57.402 -0.489 RESID 737 (F): CB 43.468 43.468 42.374 1.094 RESID 737 (F): H 9.079 9.079 8.781 0.298 RESID 738 (D): N 119.264 119.264 122.747 -3.483 RESID 738 (D): HA 4.717 4.717 3.754 0.963 RESID 738 (D): C 176.014 176.014 176.650 -0.636 RESID 738 (D): CA 55.645 55.645 57.830 -2.185 RESID 738 (D): CB 41.720 41.720 41.513 0.207 RESID 738 (D): H 9.332 9.332 8.565 0.767 RESID 739 (S): N 108.541 108.541 111.803 -3.262 RESID 739 (S): HA 4.649 4.649 4.773 -0.124 RESID 739 (S): C 173.719 173.719 174.417 -0.698 RESID 739 (S): CA 57.148 57.148 56.811 0.337 RESID 739 (S): CB 66.475 66.475 66.517 -0.042 RESID 739 (S): H 7.379 7.379 7.763 -0.384 RESID 740 (L): N 122.926 122.926 124.642 -1.716 RESID 740 (L): HA 3.756 3.756 3.982 -0.227 RESID 740 (L): C 177.267 177.267 177.764 -0.497 RESID 740 (L): CA 57.834 57.834 58.183 -0.349 RESID 740 (L): CB 40.583 40.583 41.723 -1.140 RESID 740 (L): H 8.939 8.939 8.768 0.171 RESID 741 (L): N 116.722 116.722 118.920 -2.198 RESID 741 (L): HA 3.775 3.775 3.874 -0.099 RESID 741 (L): C 177.528 177.528 178.742 -1.214 RESID 741 (L): CA 58.139 58.139 58.479 -0.340 RESID 741 (L): CB 41.677 41.677 41.071 0.606 RESID 741 (L): H 7.814 7.814 7.686 0.128 RESID 742 (E): N 116.747 116.747 119.183 -2.436 RESID 742 (E): HA 3.867 3.867 3.909 -0.042 RESID 742 (E): C 178.282 178.282 179.038 -0.756 RESID 742 (E): CA 59.139 59.139 59.661 -0.522 RESID 742 (E): CB 30.433 30.433 29.319 1.114 RESID 742 (E): H 7.541 7.541 7.765 -0.224 RESID 743 (L): N 122.157 122.157 120.638 1.519 RESID 743 (L): HA 1.963 1.963 1.939 0.024 RESID 743 (L): C 177.315 177.315 178.335 -1.020 RESID 743 (L): CA 58.739 58.739 57.591 1.148 RESID 743 (L): CB 41.715 41.715 41.737 -0.022 RESID 743 (L): H 7.076 7.076 7.139 -0.063 RESID 744 (V): N 119.754 119.754 118.257 1.497 RESID 744 (V): HA 2.790 2.790 3.307 -0.517 RESID 744 (V): C 177.621 177.621 178.198 -0.577 RESID 744 (V): CA 66.844 66.844 66.597 0.247 RESID 744 (V): CB 30.965 30.965 30.914 0.051 RESID 744 (V): H 8.116 8.116 7.733 0.383 RESID 745 (E): N 116.169 116.169 119.070 -2.901 RESID 745 (E): HA 3.715 3.715 3.804 -0.089 RESID 745 (E): C 179.560 179.560 178.975 0.585 RESID 745 (E): CA 59.322 59.322 59.633 -0.311 RESID 745 (E): CB 29.086 29.086 29.539 -0.453 RESID 745 (E): H 8.168 8.168 8.679 -0.511 RESID 746 (Y): N 120.022 120.022 120.724 -0.702 RESID 746 (Y): HA 4.093 4.093 4.002 0.091 RESID 746 (Y): C 180.010 180.010 177.660 2.350 RESID 746 (Y): CA 62.594 62.594 61.395 1.199 RESID 746 (Y): CB 38.828 38.828 38.548 0.280 RESID 746 (Y): H 7.774 7.774 8.287 -0.513 RESID 747 (Y): N 118.480 118.480 117.605 0.875 RESID 747 (Y): HA 5.055 5.055 4.502 0.553 RESID 747 (Y): C 175.796 175.796 178.547 -2.751 RESID 747 (Y): CA 61.137 61.137 61.437 -0.300 RESID 747 (Y): CB 36.930 36.930 37.805 -0.875 RESID 747 (Y): H 7.782 7.782 8.274 -0.492 RESID 748 (Q): N 118.696 118.696 117.890 0.806 RESID 748 (Q): HA 4.389 4.389 3.877 0.512 RESID 748 (Q): C 177.777 177.777 176.716 1.061 RESID 748 (Q): CA 57.717 57.717 58.528 -0.811 RESID 748 (Q): CB 28.520 28.520 28.703 -0.183 RESID 748 (Q): H 7.838 7.838 7.902 -0.064 RESID 749 (C): N 111.118 111.118 113.317 -2.199 RESID 749 (C): HA 4.602 4.602 4.436 0.166 RESID 749 (C): C 172.887 172.887 174.620 -1.733 RESID 749 (C): CA 57.434 57.434 58.851 -1.417 RESID 749 (C): CB 29.266 29.266 29.698 -0.432 RESID 749 (C): H 7.145 7.145 7.483 -0.338 RESID 750 (H): N 120.227 120.227 119.495 0.732 RESID 750 (H): HA 4.332 4.332 4.715 -0.383 RESID 750 (H): C 171.842 171.842 174.421 -2.579 RESID 750 (H): CA 55.077 55.077 55.194 -0.117 RESID 750 (H): CB 29.376 29.376 31.957 -2.581 RESID 750 (H): H 7.470 7.470 8.055 -0.585 RESID 751 (S): N 113.120 113.120 116.807 -3.687 RESID 751 (S): HA 3.782 3.782 4.309 -0.527 RESID 751 (S): C 176.653 176.653 175.247 1.406 RESID 751 (S): CA 57.812 57.812 58.794 -0.982 RESID 751 (S): CB 62.783 62.783 63.872 -1.089 RESID 751 (S): H 8.404 8.404 8.719 -0.315 RESID 752 (L): N 127.293 127.293 124.164 3.129 RESID 752 (L): HA 4.069 4.069 4.691 -0.622 RESID 752 (L): C 177.524 177.524 177.180 0.344 RESID 752 (L): CA 57.396 57.396 54.815 2.581 RESID 752 (L): CB 42.487 42.487 41.606 0.881 RESID 752 (L): H 8.553 8.553 8.632 -0.079 RESID 753 (K): N 122.249 122.249 119.299 2.950 RESID 753 (K): HA 4.328 4.328 4.382 -0.054 RESID 753 (K): C 176.426 176.426 178.286 -1.860 RESID 753 (K): CA 57.554 57.554 58.415 -0.861 RESID 753 (K): CB 32.174 32.174 31.672 0.502 RESID 753 (K): H 8.303 8.303 8.318 -0.015 RESID 754 (E): N 115.401 115.401 118.338 -2.937 RESID 754 (E): HA 4.085 4.085 4.117 -0.032 RESID 754 (E): C 176.838 176.838 177.436 -0.598 RESID 754 (E): CA 58.097 58.097 58.688 -0.591 RESID 754 (E): CB 29.500 29.500 29.433 0.067 RESID 754 (E): H 7.188 7.188 8.637 -1.449 RESID 755 (S): N 113.852 113.852 112.947 0.905 RESID 755 (S): HA 4.402 4.402 4.544 -0.142 RESID 755 (S): C 172.067 172.067 174.619 -2.552 RESID 755 (S): CA 59.448 59.448 60.244 -0.796 RESID 755 (S): CB 65.680 65.680 64.689 0.991 RESID 755 (S): H 7.838 7.838 7.732 0.106 RESID 756 (F): N 121.742 121.742 121.984 -0.242 RESID 756 (F): HA 4.570 4.570 4.804 -0.234 RESID 756 (F): C 174.941 174.941 175.739 -0.798 RESID 756 (F): CA 56.748 56.748 56.153 0.595 RESID 756 (F): CB 40.281 40.281 39.666 0.615 RESID 756 (F): H 8.223 8.223 8.822 -0.599 RESID 757 (K): N 122.713 122.713 124.005 -1.292 RESID 757 (K): HA 4.071 4.071 4.205 -0.134 RESID 757 (K): C 176.793 176.793 176.907 -0.114 RESID 757 (K): CA 59.157 59.157 59.188 -0.031 RESID 757 (K): CB 32.333 32.333 32.398 -0.065 RESID 757 (K): H 8.388 8.388 8.592 -0.204 RESID 758 (Q): N 114.972 114.972 115.363 -0.391 RESID 758 (Q): HA 4.161 4.161 4.456 -0.295 RESID 758 (Q): C 175.591 175.591 175.871 -0.280 RESID 758 (Q): CA 56.469 56.469 55.519 0.950 RESID 758 (Q): CB 27.987 27.987 28.712 -0.725 RESID 758 (Q): H 8.662 8.662 8.063 0.599 RESID 759 (L): N 124.472 124.472 122.188 2.284 RESID 759 (L): HA 3.679 3.679 4.666 -0.987 RESID 759 (L): C 173.228 173.228 174.880 -1.652 RESID 759 (L): CA 52.325 52.325 55.195 -2.870 RESID 759 (L): CB 41.512 41.512 43.597 -2.085 RESID 759 (L): H 7.884 7.884 7.831 0.053 RESID 760 (D): N 119.321 119.321 124.636 -5.315 RESID 760 (D): HA 4.485 4.485 4.710 -0.225 RESID 760 (D): C 173.467 173.467 175.229 -1.762 RESID 760 (D): CA 52.125 52.125 53.485 -1.360 RESID 760 (D): CB 39.028 39.028 39.453 -0.425 RESID 760 (D): H 6.594 6.594 8.379 -1.785 RESID 761 (T): N 117.213 117.213 116.348 0.865 RESID 761 (T): HA 4.643 4.643 4.266 0.377 RESID 761 (T): C 172.158 172.158 173.110 -0.952 RESID 761 (T): CA 60.197 60.197 60.550 -0.353 RESID 761 (T): CB 69.046 69.046 69.851 -0.805 RESID 761 (T): H 7.637 7.637 7.382 0.255 RESID 762 (T): N 114.193 114.193 116.014 -1.821 RESID 762 (T): HA 4.569 4.569 4.484 0.085 RESID 762 (T): C 175.698 175.698 174.079 1.619 RESID 762 (T): CA 60.808 60.808 59.970 0.838 RESID 762 (T): CB 70.636 70.636 71.141 -0.505 RESID 762 (T): H 7.284 7.284 8.004 -0.720 RESID 763 (L): N 117.473 117.473 121.205 -3.732 RESID 763 (L): HA 3.463 3.463 3.836 -0.373 RESID 763 (L): C 174.348 174.348 176.550 -2.202 RESID 763 (L): CA 53.982 53.982 55.039 -1.057 RESID 763 (L): CB 35.683 35.683 40.095 -4.412 RESID 763 (L): H 8.093 8.093 8.383 -0.290 RESID 764 (K): N 127.491 127.491 124.506 2.985 RESID 764 (K): HA 3.958 3.958 4.264 -0.306 RESID 764 (K): C 176.734 176.734 176.692 0.042 RESID 764 (K): CA 59.696 59.696 56.766 2.930 RESID 764 (K): CB 35.167 35.167 34.368 0.799 RESID 764 (K): H 7.118 7.118 8.031 -0.913 RESID 765 (Y): N 115.804 115.804 118.451 -2.647 RESID 765 (Y): HA 5.464 5.464 4.907 0.557 RESID 765 (Y): C 172.048 172.048 172.930 -0.882 RESID 765 (Y): CA 52.519 52.519 55.762 -3.243 RESID 765 (Y): CB 40.376 40.376 38.244 2.132 RESID 765 (Y): H 7.848 7.848 7.762 0.086 RESID 766 (P): HA 3.626 3.626 4.255 -0.629 RESID 766 (P): C 180.469 180.469 175.905 4.564 RESID 767 (Y): N 122.791 122.791 114.522 8.269 RESID 767 (Y): HA 3.784 3.784 4.407 -0.623 RESID 767 (Y): C 174.575 174.575 176.634 -2.059 RESID 767 (Y): CA 60.986 60.986 57.666 3.320 RESID 767 (Y): CB 37.626 37.626 37.486 0.140 RESID 767 (Y): H 8.306 8.306 8.558 -0.252 RESID 768 (K): N 118.817 118.817 120.675 -1.858 RESID 768 (K): HA 3.903 3.903 4.054 -0.151 RESID 768 (K): C 176.259 176.259 176.750 -0.491 RESID 768 (K): CA 56.595 56.595 58.103 -1.508 RESID 768 (K): CB 32.605 32.605 32.541 0.064 RESID 768 (K): H 6.785 6.785 7.968 -1.183 RESID 769 (S): N 114.539 114.539 110.772 3.767 RESID 769 (S): HA 4.317 4.317 4.509 -0.192 RESID 769 (S): C 174.092 174.092 173.535 0.557 RESID 769 (S): CA 58.647 58.647 58.645 0.002 RESID 769 (S): CB 63.883 63.883 64.134 -0.251 RESID 769 (S): H 7.765 7.765 7.790 -0.025 RESID 770 (R): N 122.458 122.458 121.787 0.671 RESID 770 (R): HA 4.322 4.322 4.260 0.062 RESID 770 (R): C 175.130 175.130 175.092 0.038 RESID 770 (R): CA 55.664 55.664 56.837 -1.173 RESID 770 (R): CB 30.880 30.880 28.994 1.886 RESID 770 (R): H 8.082 8.082 8.302 -0.220 N HA C CA CB H RESID 662 (P): ----- -0.140 0.346 0.630 -0.548 ----- RESID 663 (S): -1.930 -0.258 0.394 0.325 -0.065 -0.102 RESID 664 (R): -3.839 -0.203 0.738 -0.031 -0.539 -0.321 RESID 665 (E): -1.457 -0.312 0.173 0.300 -1.255 -0.261 RESID 666 (I): 0.653 -0.148 -2.290 -0.723 0.970 -0.380 RESID 667 (D): -4.273 0.039 0.953 -2.341 1.451 -0.542 RESID 668 (Y): 5.037 0.013 -1.124 -0.056 -1.460 0.706 RESID 669 (T): -3.641 0.603 0.077 0.275 0.543 0.189 RESID 670 (A): -1.903 0.000 -0.100 -0.272 0.656 0.196 RESID 671 (Y): 0.403 -0.018 1.119 0.569 -0.662 0.382 RESID 672 (P): ----- -0.035 -2.584 -0.276 -0.840 ----- RESID 673 (W): -4.240 -0.242 1.193 -1.608 4.243 -1.123 RESID 674 (F): 2.156 0.462 1.047 2.690 -1.991 0.054 RESID 675 (A): 3.239 0.300 0.172 -0.472 1.295 0.509 RESID 676 (G): ----- ----- 1.060 1.918 ----- ----- RESID 677 (N): 3.563 0.274 -0.153 -0.895 -0.371 0.042 RESID 678 (M): 0.026 -0.364 0.476 1.403 0.808 -0.834 RESID 679 (E): 4.973 -0.478 0.574 0.927 -0.748 0.212 RESID 680 (R): 3.925 -0.680 -0.872 0.413 -0.127 0.428 RESID 681 (Q): -0.582 -0.131 -0.206 0.218 -0.238 0.531 RESID 682 (Q): 0.179 -0.009 -0.415 -0.567 -0.242 -1.340 RESID 683 (T): -0.124 -0.275 ----- 0.389 -1.015 -0.513 RESID 684 (D): 1.838 -0.229 0.277 0.517 -1.457 0.302 RESID 685 (N): -2.325 -0.163 -0.422 0.614 0.212 -0.743 RESID 686 (L): 0.008 0.041 1.556 0.105 0.931 0.421 RESID 687 (L): 1.794 -0.576 1.464 2.018 1.197 0.672 RESID 688 (K): 0.229 -0.403 -0.096 2.181 -0.080 0.065 RESID 689 (S): -1.088 -0.087 0.392 -0.207 -0.838 -0.502 RESID 690 (H): -0.754 0.080 -1.054 -0.614 1.188 -0.074 RESID 691 (A): -3.316 -0.112 2.271 -0.019 0.088 -0.078 RESID 692 (S): 2.035 -0.530 -0.405 0.035 -0.171 0.546 RESID 693 (G): -2.615 ----- 1.015 -0.291 ----- 0.233 RESID 694 (T): 2.153 0.192 -0.295 1.810 -1.907 0.621 RESID 695 (Y): 1.030 0.493 -1.225 0.284 2.631 0.234 RESID 696 (L): -1.188 0.169 -0.140 -0.497 0.001 0.131 RESID 697 (I): 0.824 0.615 -1.372 0.769 0.401 1.050 RESID 698 (R): -2.214 0.129 -0.664 -1.291 -0.642 0.382 RESID 699 (E): 2.771 -0.171 0.594 0.233 -1.122 -0.277 RESID 700 (R): 5.381 -0.061 ----- ----- ----- 0.553 RESID 701 (P): ----- -0.113 0.477 0.314 -0.002 ----- RESID 702 (A): -6.829 -0.090 0.033 0.297 -1.324 0.666 RESID 703 (E): -1.975 0.073 -1.513 ----- ----- -1.203 RESID 704 (A): 0.170 -0.254 0.473 ----- ----- 0.782 RESID 705 (E): ----- -0.039 -0.617 ----- ----- -0.842 RESID 706 (R): 1.566 0.304 0.309 ----- ----- 0.633 RESID 707 (F): -1.105 0.912 0.331 ----- ----- 0.707 RESID 708 (A): -1.494 0.349 0.764 0.090 -0.949 -0.163 RESID 709 (I): 0.092 0.273 0.391 -0.171 -0.326 0.641 RESID 710 (S): 2.244 0.502 -0.735 0.879 0.611 0.527 RESID 711 (I): -3.301 0.207 -0.252 -1.587 -0.214 0.578 RESID 712 (K): 3.695 -0.034 0.575 -0.521 -0.432 -0.077 RESID 713 (F): 4.276 -0.111 -0.153 0.915 -1.562 1.092 RESID 714 (N): 1.401 -0.075 -0.636 0.859 -1.878 0.480 RESID 715 (D): 2.922 0.373 0.495 -1.231 0.021 0.195 RESID 716 (E): 2.142 0.086 -0.942 -0.672 0.580 0.302 RESID 717 (V): -4.510 0.162 -0.113 -0.410 -0.276 -0.051 RESID 718 (K): -2.299 -0.208 -0.460 -1.285 -1.964 -0.060 RESID 719 (H): 0.817 0.428 0.782 0.126 2.839 -0.370 RESID 720 (I): 3.676 -0.084 -0.190 -1.463 2.020 1.101 RESID 721 (K): 3.194 -0.305 -0.507 1.715 -1.667 0.273 RESID 722 (V): 3.269 -0.117 0.293 0.006 -4.494 0.130 RESID 723 (V): 2.523 -0.198 -0.393 0.534 0.893 0.209 RESID 724 (E): -4.479 -0.118 0.428 -0.835 0.995 0.170 RESID 725 (K): 1.161 -0.193 0.478 0.169 -0.614 -0.055 RESID 726 (D): 5.011 -0.251 -1.176 1.117 -0.632 0.515 RESID 727 (N): -0.034 -0.188 0.158 0.136 0.644 -0.475 RESID 728 (W): 2.800 0.161 0.183 0.431 0.124 0.505 RESID 729 (I): 0.738 0.222 1.359 -1.045 -0.721 -0.291 RESID 730 (H): -2.556 -0.164 -0.728 1.000 1.082 0.530 RESID 731 (I): -5.145 0.478 ----- -0.259 0.657 0.474 RESID 732 (T): 4.514 0.196 -0.429 -0.540 -0.970 0.697 RESID 733 (E): 1.960 -1.450 -0.290 1.651 -0.270 -0.173 RESID 734 (A): -4.027 -0.370 -0.243 0.306 -0.078 -0.587 RESID 735 (K): 1.354 -0.057 -1.576 -1.242 -1.161 -0.605 RESID 736 (K): 0.159 0.635 -0.772 -0.430 2.114 0.100 RESID 737 (F): -2.862 -0.022 -0.102 -0.489 1.094 0.298 RESID 738 (D): -3.483 0.963 -0.636 -2.185 0.207 0.767 RESID 739 (S): -3.262 -0.124 -0.698 0.337 -0.042 -0.384 RESID 740 (L): -1.716 -0.227 -0.497 -0.349 -1.140 0.171 RESID 741 (L): -2.198 -0.099 -1.214 -0.340 0.606 0.128 RESID 742 (E): -2.436 -0.042 -0.756 -0.522 1.114 -0.224 RESID 743 (L): 1.519 0.024 -1.020 1.148 -0.022 -0.063 RESID 744 (V): 1.497 -0.517 -0.577 0.247 0.051 0.383 RESID 745 (E): -2.901 -0.089 0.585 -0.311 -0.453 -0.511 RESID 746 (Y): -0.702 0.091 2.350 1.199 0.280 -0.513 RESID 747 (Y): 0.875 0.553 -2.751 -0.300 -0.875 -0.492 RESID 748 (Q): 0.806 0.512 1.061 -0.811 -0.183 -0.064 RESID 749 (C): -2.199 0.166 -1.733 -1.417 -0.432 -0.338 RESID 750 (H): 0.732 -0.383 -2.579 -0.117 -2.581 -0.585 RESID 751 (S): -3.687 -0.527 1.406 -0.982 -1.089 -0.315 RESID 752 (L): 3.129 -0.622 0.344 2.581 0.881 -0.079 RESID 753 (K): 2.950 -0.054 -1.860 -0.861 0.502 -0.015 RESID 754 (E): -2.937 -0.032 -0.598 -0.591 0.067 -1.449 RESID 755 (S): 0.905 -0.142 -2.552 -0.796 0.991 0.106 RESID 756 (F): -0.242 -0.234 -0.798 0.595 0.615 -0.599 RESID 757 (K): -1.292 -0.134 -0.114 -0.031 -0.065 -0.204 RESID 758 (Q): -0.391 -0.295 -0.280 0.950 -0.725 0.599 RESID 759 (L): 2.284 -0.987 -1.652 -2.870 -2.085 0.053 RESID 760 (D): -5.315 -0.225 -1.762 -1.360 -0.425 -1.785 RESID 761 (T): 0.865 0.377 -0.952 -0.353 -0.805 0.255 RESID 762 (T): -1.821 0.085 1.619 0.838 -0.505 -0.720 RESID 763 (L): -3.732 -0.373 -2.202 -1.057 -4.412 -0.290 RESID 764 (K): 2.985 -0.306 0.042 2.930 0.799 -0.913 RESID 765 (Y): -2.647 0.557 -0.882 -3.243 2.132 0.086 RESID 766 (P): ----- -0.629 4.564 ----- ----- ----- RESID 767 (Y): 8.269 -0.623 -2.059 3.320 0.140 -0.252 RESID 768 (K): -1.858 -0.151 -0.491 -1.508 0.064 -1.183 RESID 769 (S): 3.767 -0.192 0.557 0.002 -0.251 -0.025 RESID 770 (R): 0.671 0.062 0.038 -1.173 1.886 -0.220 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 104 Average Difference: -0.050 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 112 Average Difference: 0.045 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 106 Average Difference: 0.169 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 103 Average Difference: 0.011 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 101 Average Difference: 0.123 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 105 Average Difference: 0.008 +/- 0.559 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 124.502 -0.956 RESID 660 (R): HA 4.576 4.576 4.655 -0.079 RESID 660 (R): CA 53.850 53.850 54.254 -0.404 RESID 660 (R): CB 30.347 30.347 30.342 0.005 RESID 660 (R): H 8.258 8.258 8.365 -0.107 RESID 662 (P): HA 4.356 4.356 4.511 -0.155 RESID 662 (P): C 177.047 177.047 177.001 0.046 RESID 662 (P): CA 63.221 63.221 62.861 0.360 RESID 662 (P): CB 31.975 31.975 32.274 -0.299 RESID 663 (S): N 116.108 116.108 117.676 -1.568 RESID 663 (S): HA 4.335 4.335 4.502 -0.167 RESID 663 (S): C 174.708 174.708 174.095 0.613 RESID 663 (S): CA 58.639 58.639 57.756 0.883 RESID 663 (S): CB 63.849 63.849 64.100 -0.251 RESID 663 (S): H 8.385 8.385 8.371 0.014 RESID 664 (R): N 122.132 122.132 123.081 -0.949 RESID 664 (R): HA 4.319 4.319 4.424 -0.105 RESID 664 (R): C 175.951 175.951 175.625 0.326 RESID 664 (R): CA 55.931 55.931 55.869 0.062 RESID 664 (R): CB 30.832 30.832 30.041 0.791 RESID 664 (R): H 8.347 8.347 8.506 -0.159 RESID 665 (E): N 122.268 122.268 120.402 1.866 RESID 665 (E): HA 4.262 4.262 3.988 0.274 RESID 665 (E): C 175.809 175.809 175.092 0.717 RESID 665 (E): CA 56.170 56.170 56.774 -0.604 RESID 665 (E): CB 29.908 29.908 29.817 0.091 RESID 665 (E): H 8.336 8.336 8.567 -0.231 RESID 666 (I): N 123.984 123.984 121.576 2.408 RESID 666 (I): HA 3.780 3.780 4.100 -0.320 RESID 666 (I): C 174.325 174.325 175.103 -0.778 RESID 666 (I): CA 60.809 60.809 60.102 0.707 RESID 666 (I): CB 39.233 39.233 38.861 0.372 RESID 666 (I): H 7.920 7.920 8.010 -0.090 RESID 667 (D): N 124.228 124.228 126.358 -2.130 RESID 667 (D): HA 4.568 4.568 4.457 0.111 RESID 667 (D): C 177.001 177.001 175.757 1.244 RESID 667 (D): CA 51.991 51.991 52.699 -0.708 RESID 667 (D): CB 40.310 40.310 39.456 0.854 RESID 667 (D): H 8.072 8.072 8.369 -0.297 RESID 668 (Y): N 125.329 125.329 120.155 5.174 RESID 668 (Y): HA 4.128 4.128 3.425 0.703 RESID 668 (Y): C 175.901 175.901 175.974 -0.073 RESID 668 (Y): CA 60.557 60.557 58.379 2.178 RESID 668 (Y): CB 36.166 36.166 36.588 -0.422 RESID 668 (Y): H 8.493 8.493 6.899 1.594 RESID 669 (T): N 108.533 108.533 108.939 -0.406 RESID 669 (T): HA 4.082 4.082 3.937 0.145 RESID 669 (T): C 175.170 175.170 175.196 -0.026 RESID 669 (T): CA 64.701 64.701 64.430 0.271 RESID 669 (T): CB 68.924 68.924 68.720 0.204 RESID 669 (T): H 7.948 7.948 7.448 0.500 RESID 670 (A): N 121.252 121.252 124.124 -2.872 RESID 670 (A): HA 4.023 4.023 3.976 0.047 RESID 670 (A): C 177.747 177.747 177.723 0.024 RESID 670 (A): CA 52.499 52.499 53.289 -0.790 RESID 670 (A): CB 19.227 19.227 18.582 0.645 RESID 670 (A): H 7.366 7.366 6.984 0.382 RESID 671 (Y): N 117.895 117.895 116.415 1.480 RESID 671 (Y): HA 4.252 4.252 4.253 -0.001 RESID 671 (Y): C 176.545 176.545 175.852 0.693 RESID 671 (Y): CA 56.472 56.472 54.371 2.101 RESID 671 (Y): CB 36.559 36.559 37.044 -0.485 RESID 671 (Y): H 7.490 7.490 6.563 0.927 RESID 672 (P): HA 4.300 4.300 4.473 -0.173 RESID 672 (P): C 173.638 173.638 175.022 -1.384 RESID 672 (P): CA 63.751 63.751 63.047 0.704 RESID 672 (P): CB 31.244 31.244 30.283 0.961 RESID 673 (W): N 109.940 109.940 115.065 -5.125 RESID 673 (W): HA 4.706 4.706 4.451 0.255 RESID 673 (W): C 175.471 175.471 173.263 2.208 RESID 673 (W): CA 52.850 52.850 55.468 -2.618 RESID 673 (W): CB 32.436 32.436 28.825 3.611 RESID 673 (W): H 6.184 6.184 7.127 -0.943 RESID 674 (F): N 123.228 123.228 122.594 0.634 RESID 674 (F): HA 5.101 5.101 4.826 0.275 RESID 674 (F): C 174.684 174.684 174.354 0.330 RESID 674 (F): CA 59.566 59.566 56.319 3.247 RESID 674 (F): CB 39.968 39.968 40.785 -0.817 RESID 674 (F): H 7.585 7.585 7.485 0.100 RESID 675 (A): N 130.573 130.573 129.918 0.655 RESID 675 (A): HA 4.842 4.842 4.510 0.332 RESID 675 (A): C 177.161 177.161 176.735 0.426 RESID 675 (A): CA 51.168 51.168 51.996 -0.828 RESID 675 (A): CB 21.968 21.968 21.321 0.647 RESID 675 (A): H 9.004 9.004 8.638 0.366 RESID 676 (G): C 174.000 174.000 174.433 -0.433 RESID 676 (G): CA 46.490 46.490 44.742 1.748 RESID 677 (N): N 124.182 124.182 122.009 2.173 RESID 677 (N): HA 5.006 5.006 4.933 0.073 RESID 677 (N): C 174.916 174.916 174.762 0.154 RESID 677 (N): CA 52.605 52.605 53.046 -0.441 RESID 677 (N): CB 37.065 37.065 37.129 -0.064 RESID 677 (N): H 8.657 8.657 8.452 0.205 RESID 678 (M): N 122.806 122.806 121.937 0.869 RESID 678 (M): HA 4.173 4.173 4.659 -0.486 RESID 678 (M): C 175.317 175.317 174.913 0.404 RESID 678 (M): CA 56.274 56.274 54.855 1.419 RESID 678 (M): CB 35.581 35.581 34.993 0.588 RESID 678 (M): H 7.158 7.158 8.209 -1.051 RESID 679 (E): N 124.655 124.655 125.271 -0.616 RESID 679 (E): HA 4.201 4.201 4.225 -0.024 RESID 679 (E): C 178.105 178.105 176.803 1.302 RESID 679 (E): CA 56.016 56.016 56.891 -0.875 RESID 679 (E): CB 30.890 30.890 30.294 0.596 RESID 679 (E): H 8.687 8.687 9.046 -0.359 RESID 680 (R): N 125.764 125.764 122.750 3.014 RESID 680 (R): HA 3.280 3.280 3.924 -0.644 RESID 680 (R): C 177.559 177.559 178.655 -1.096 RESID 680 (R): CA 61.054 61.054 60.575 0.478 RESID 680 (R): CB 29.868 29.868 30.017 -0.149 RESID 680 (R): H 9.191 9.191 8.814 0.377 RESID 681 (Q): N 118.109 118.109 119.190 -1.081 RESID 681 (Q): HA 3.993 3.993 4.010 -0.017 RESID 681 (Q): C 178.252 178.252 178.080 0.172 RESID 681 (Q): CA 59.599 59.599 59.677 -0.078 RESID 681 (Q): CB 27.765 27.765 28.126 -0.361 RESID 681 (Q): H 9.085 9.085 8.657 0.428 RESID 682 (Q): N 118.128 118.128 117.531 0.597 RESID 682 (Q): HA 4.051 4.051 4.070 -0.019 RESID 682 (Q): C 178.328 178.328 178.613 -0.285 RESID 682 (Q): CA 58.765 58.765 59.051 -0.286 RESID 682 (Q): CB 28.232 28.232 28.507 -0.275 RESID 682 (Q): H 7.287 7.287 8.582 -1.295 RESID 683 (T): N 116.436 116.436 115.802 0.634 RESID 683 (T): HA 3.641 3.641 4.051 -0.410 RESID 683 (T): CA 67.504 67.504 66.792 0.712 RESID 683 (T): CB 67.667 67.667 68.425 -0.758 RESID 683 (T): H 7.813 7.813 8.269 -0.456 RESID 684 (D): N 123.084 123.084 121.778 1.306 RESID 684 (D): HA 4.228 4.228 4.409 -0.181 RESID 684 (D): C 178.426 178.426 177.878 0.548 RESID 684 (D): CA 58.020 58.020 57.267 0.753 RESID 684 (D): CB 39.826 39.826 41.159 -1.333 RESID 684 (D): H 8.384 8.384 7.855 0.529 RESID 685 (N): N 116.068 116.068 117.404 -1.336 RESID 685 (N): HA 4.319 4.319 4.492 -0.173 RESID 685 (N): C 177.207 177.207 177.865 -0.658 RESID 685 (N): CA 55.747 55.747 55.196 0.551 RESID 685 (N): CB 38.197 38.197 38.217 -0.020 RESID 685 (N): H 7.667 7.667 7.868 -0.201 RESID 686 (L): N 120.906 120.906 120.479 0.427 RESID 686 (L): HA 4.169 4.169 3.995 0.174 RESID 686 (L): C 179.394 179.394 177.618 1.776 RESID 686 (L): CA 57.821 57.821 57.360 0.461 RESID 686 (L): CB 42.692 42.692 41.722 0.970 RESID 686 (L): H 7.993 7.993 7.450 0.543 RESID 687 (L): N 114.941 114.941 114.314 0.627 RESID 687 (L): HA 4.051 4.051 4.453 -0.402 RESID 687 (L): C 178.742 178.742 177.358 1.384 RESID 687 (L): CA 56.437 56.437 54.891 1.546 RESID 687 (L): CB 42.842 42.842 41.483 1.359 RESID 687 (L): H 8.166 8.166 7.443 0.723 RESID 688 (K): N 118.446 118.446 118.197 0.249 RESID 688 (K): HA 3.713 3.713 4.136 -0.423 RESID 688 (K): C 177.260 177.260 177.394 -0.134 RESID 688 (K): CA 60.478 60.478 58.122 2.356 RESID 688 (K): CB 32.084 32.084 32.355 -0.271 RESID 688 (K): H 7.635 7.635 7.467 0.168 RESID 689 (S): N 111.039 111.039 112.939 -1.900 RESID 689 (S): HA 4.417 4.417 4.400 0.017 RESID 689 (S): C 174.495 174.495 175.080 -0.585 RESID 689 (S): CA 58.387 58.387 58.251 0.136 RESID 689 (S): CB 63.281 63.281 64.410 -1.129 RESID 689 (S): H 7.709 7.709 7.946 -0.237 RESID 690 (H): N 120.253 120.253 123.190 -2.937 RESID 690 (H): HA 4.576 4.576 4.434 0.142 RESID 690 (H): C 173.913 173.913 174.962 -1.049 RESID 690 (H): CA 56.076 56.076 56.907 -0.832 RESID 690 (H): CB 31.853 31.853 30.261 1.592 RESID 690 (H): H 7.647 7.647 7.789 -0.142 RESID 691 (A): N 120.403 120.403 123.466 -3.063 RESID 691 (A): HA 4.278 4.278 4.513 -0.235 RESID 691 (A): C 179.503 179.503 176.652 2.851 RESID 691 (A): CA 51.718 51.718 51.398 0.320 RESID 691 (A): CB 20.269 20.269 20.582 -0.313 RESID 691 (A): H 8.452 8.452 8.621 -0.169 RESID 692 (S): N 117.464 117.464 116.094 1.370 RESID 692 (S): HA 4.047 4.047 4.410 -0.363 RESID 692 (S): C 175.307 175.307 175.411 -0.104 RESID 692 (S): CA 60.434 60.434 60.434 -0.000 RESID 692 (S): CB 63.132 63.132 63.047 0.085 RESID 692 (S): H 9.002 9.002 8.597 0.405 RESID 693 (G): N 113.364 113.364 114.193 -0.829 RESID 693 (G): C 174.739 174.739 174.048 0.691 RESID 693 (G): CA 44.850 44.850 45.090 -0.240 RESID 693 (G): H 9.873 9.873 9.234 0.639 RESID 694 (T): N 120.932 120.932 120.775 0.157 RESID 694 (T): HA 5.923 5.923 5.349 0.574 RESID 694 (T): C 173.253 173.253 173.762 -0.509 RESID 694 (T): CA 63.429 63.429 63.006 0.423 RESID 694 (T): CB 68.091 68.091 68.963 -0.871 RESID 694 (T): H 8.240 8.240 7.602 0.638 RESID 695 (Y): N 123.567 123.567 123.250 0.317 RESID 695 (Y): HA 5.976 5.976 5.181 0.795 RESID 695 (Y): C 171.737 171.737 173.227 -1.490 RESID 695 (Y): CA 55.235 55.235 54.960 0.275 RESID 695 (Y): CB 44.289 44.289 41.281 3.008 RESID 695 (Y): H 8.765 8.765 7.943 0.822 RESID 696 (L): N 115.294 115.294 117.191 -1.897 RESID 696 (L): HA 5.103 5.103 4.990 0.113 RESID 696 (L): C 174.368 174.368 174.605 -0.237 RESID 696 (L): CA 53.832 53.832 54.645 -0.813 RESID 696 (L): CB 46.294 46.294 46.319 -0.025 RESID 696 (L): H 9.008 9.008 8.816 0.192 RESID 697 (I): N 122.087 122.087 119.513 2.574 RESID 697 (I): HA 5.293 5.293 4.846 0.447 RESID 697 (I): C 173.625 173.625 174.504 -0.879 RESID 697 (I): CA 59.806 59.806 60.458 -0.652 RESID 697 (I): CB 38.766 38.766 41.909 -3.143 RESID 697 (I): H 9.276 9.276 8.399 0.877 RESID 698 (R): N 123.307 123.307 123.636 -0.329 RESID 698 (R): HA 5.144 5.144 5.134 0.010 RESID 698 (R): C 173.789 173.789 174.403 -0.614 RESID 698 (R): CA 52.171 52.171 53.770 -1.599 RESID 698 (R): CB 33.426 33.426 33.397 0.029 RESID 698 (R): H 9.032 9.032 9.332 -0.300 RESID 699 (E): N 122.502 122.502 121.304 1.198 RESID 699 (E): HA 4.991 4.991 4.429 0.562 RESID 699 (E): C 175.788 175.788 175.298 0.490 RESID 699 (E): CA 54.839 54.839 54.899 -0.060 RESID 699 (E): CB 32.923 32.923 32.148 0.775 RESID 699 (E): H 8.453 8.453 8.413 0.040 RESID 700 (R): N 125.039 125.039 121.871 3.168 RESID 700 (R): HA 4.654 4.654 4.640 0.014 RESID 700 (R): H 8.844 8.844 8.279 0.565 RESID 701 (P): HA 4.215 4.215 4.352 -0.137 RESID 701 (P): C 176.485 176.485 175.459 1.026 RESID 701 (P): CA 64.030 64.030 63.216 0.814 RESID 701 (P): CB 31.450 31.450 32.023 -0.573 RESID 702 (A): N 120.718 120.718 126.508 -5.790 RESID 702 (A): HA 4.243 4.243 4.534 -0.291 RESID 702 (A): C 176.924 176.924 176.648 0.276 RESID 702 (A): CA 52.068 52.068 52.042 0.026 RESID 702 (A): CB 19.427 19.427 20.450 -1.023 RESID 702 (A): H 8.217 8.217 8.045 0.172 RESID 703 (E): N 118.107 118.107 119.632 -1.525 RESID 703 (E): HA 4.305 4.305 4.459 -0.154 RESID 703 (E): C 176.308 176.308 177.108 -0.800 RESID 703 (E): H 7.638 7.638 8.862 -1.224 RESID 704 (A): N 122.161 122.161 123.006 -0.845 RESID 704 (A): HA 4.135 4.135 4.422 -0.287 RESID 704 (A): C 178.439 178.439 176.453 1.986 RESID 704 (A): H 8.596 8.596 7.673 0.923 RESID 705 (E): HA 4.646 4.646 4.558 0.088 RESID 705 (E): C 175.340 175.340 175.477 -0.137 RESID 705 (E): H 7.642 7.642 8.349 -0.707 RESID 706 (R): N 122.871 122.871 122.757 0.114 RESID 706 (R): HA 4.640 4.640 4.514 0.126 RESID 706 (R): C 175.645 175.645 174.525 1.120 RESID 706 (R): H 8.163 8.163 8.677 -0.514 RESID 707 (F): N 113.719 113.719 121.066 -7.347 RESID 707 (F): HA 5.784 5.784 4.590 1.194 RESID 707 (F): C 174.536 174.536 174.685 -0.149 RESID 707 (F): H 8.370 8.370 7.823 0.547 RESID 708 (A): N 119.650 119.650 121.720 -2.070 RESID 708 (A): HA 5.120 5.120 5.472 -0.352 RESID 708 (A): C 175.964 175.964 175.370 0.594 RESID 708 (A): CA 51.013 51.013 51.511 -0.499 RESID 708 (A): CB 21.880 21.880 22.738 -0.858 RESID 708 (A): H 8.868 8.868 8.681 0.187 RESID 709 (I): N 121.077 121.077 121.921 -0.844 RESID 709 (I): HA 4.647 4.647 4.668 -0.021 RESID 709 (I): C 175.049 175.049 174.692 0.357 RESID 709 (I): CA 60.499 60.499 60.333 0.166 RESID 709 (I): CB 39.996 39.996 40.615 -0.620 RESID 709 (I): H 9.130 9.130 9.139 -0.009 RESID 710 (S): N 125.122 125.122 122.716 2.406 RESID 710 (S): HA 5.454 5.454 5.107 0.347 RESID 710 (S): C 172.024 172.024 172.924 -0.900 RESID 710 (S): CA 57.614 57.614 56.450 1.164 RESID 710 (S): CB 64.989 64.989 64.390 0.599 RESID 710 (S): H 9.204 9.204 8.590 0.614 RESID 711 (I): N 121.512 121.512 125.174 -3.662 RESID 711 (I): HA 5.139 5.139 4.879 0.260 RESID 711 (I): C 173.093 173.093 173.282 -0.189 RESID 711 (I): CA 57.633 57.633 59.110 -1.477 RESID 711 (I): CB 42.823 42.823 42.929 -0.106 RESID 711 (I): H 8.825 8.825 7.979 0.846 RESID 712 (K): N 128.814 128.814 124.473 4.341 RESID 712 (K): HA 4.755 4.755 4.827 -0.072 RESID 712 (K): C 174.850 174.850 174.793 0.057 RESID 712 (K): CA 54.245 54.245 54.492 -0.247 RESID 712 (K): CB 33.334 33.334 33.632 -0.298 RESID 712 (K): H 8.863 8.863 8.870 -0.007 RESID 713 (F): N 130.119 130.119 125.553 4.566 RESID 713 (F): HA 4.868 4.868 4.705 0.163 RESID 713 (F): C 174.223 174.223 174.146 0.077 RESID 713 (F): CA 58.149 58.149 57.891 0.258 RESID 713 (F): CB 41.602 41.602 43.328 -1.726 RESID 713 (F): H 9.373 9.373 8.468 0.905 RESID 714 (N): N 125.766 125.766 124.575 1.191 RESID 714 (N): HA 3.898 3.898 4.144 -0.246 RESID 714 (N): C 173.945 173.945 174.804 -0.859 RESID 714 (N): CA 55.006 55.006 54.458 0.548 RESID 714 (N): CB 35.962 35.962 37.799 -1.837 RESID 714 (N): H 8.364 8.364 8.671 -0.307 RESID 715 (D): N 117.708 117.708 114.647 3.061 RESID 715 (D): HA 4.551 4.551 4.268 0.283 RESID 715 (D): C 174.766 174.766 174.774 -0.008 RESID 715 (D): CA 55.045 55.045 56.078 -1.033 RESID 715 (D): CB 40.577 40.577 40.515 0.062 RESID 715 (D): H 8.536 8.536 8.487 0.049 RESID 716 (E): N 118.715 118.715 116.486 2.229 RESID 716 (E): HA 4.665 4.665 4.624 0.041 RESID 716 (E): C 173.786 173.786 174.470 -0.684 RESID 716 (E): CA 54.942 54.942 55.129 -0.187 RESID 716 (E): CB 34.163 34.163 34.243 -0.080 RESID 716 (E): H 7.873 7.873 7.750 0.123 RESID 717 (V): N 120.798 120.798 123.359 -2.561 RESID 717 (V): HA 4.373 4.373 4.526 -0.153 RESID 717 (V): C 175.325 175.325 176.449 -1.124 RESID 717 (V): CA 61.939 61.939 61.812 0.127 RESID 717 (V): CB 32.017 32.017 30.491 1.526 RESID 717 (V): H 8.473 8.473 8.860 -0.387 RESID 718 (K): N 127.136 127.136 127.759 -0.623 RESID 718 (K): HA 4.431 4.431 4.460 -0.029 RESID 718 (K): C 174.439 174.439 175.042 -0.603 RESID 718 (K): CA 52.809 52.809 55.636 -2.827 RESID 718 (K): CB 33.105 33.105 33.810 -0.705 RESID 718 (K): H 8.903 8.903 8.187 0.716 RESID 719 (H): N 119.956 119.956 117.465 2.491 RESID 719 (H): HA 5.223 5.223 5.154 0.069 RESID 719 (H): C 175.173 175.173 174.783 0.390 RESID 719 (H): CA 55.160 55.160 55.501 -0.341 RESID 719 (H): CB 32.882 32.882 31.766 1.116 RESID 719 (H): H 8.422 8.422 8.365 0.057 RESID 720 (I): N 126.629 126.629 125.342 1.287 RESID 720 (I): HA 4.136 4.136 4.366 -0.230 RESID 720 (I): C 175.372 175.372 175.283 0.089 RESID 720 (I): CA 59.976 59.976 60.307 -0.331 RESID 720 (I): CB 41.028 41.028 39.847 1.181 RESID 720 (I): H 9.646 9.646 9.110 0.536 RESID 721 (K): N 127.276 127.276 127.643 -0.367 RESID 721 (K): HA 4.227 4.227 4.703 -0.476 RESID 721 (K): C 174.877 174.877 175.727 -0.850 RESID 721 (K): CA 57.540 57.540 55.374 2.166 RESID 721 (K): CB 33.049 33.049 33.230 -0.181 RESID 721 (K): H 8.741 8.741 8.742 -0.001 RESID 722 (V): N 123.343 123.343 123.774 -0.431 RESID 722 (V): HA 4.173 4.173 4.463 -0.290 RESID 722 (V): C 174.522 174.522 175.128 -0.606 RESID 722 (V): CA 61.495 61.495 60.652 0.843 RESID 722 (V): CB 30.392 30.392 34.545 -4.153 RESID 722 (V): H 8.166 8.166 8.014 0.152 RESID 723 (V): N 127.934 127.934 123.216 4.718 RESID 723 (V): HA 4.146 4.146 4.389 -0.243 RESID 723 (V): C 174.212 174.212 174.362 -0.150 RESID 723 (V): CA 61.751 61.751 60.713 1.038 RESID 723 (V): CB 33.279 33.279 33.329 -0.050 RESID 723 (V): H 8.469 8.469 8.580 -0.111 RESID 724 (E): N 125.632 125.632 129.178 -3.546 RESID 724 (E): HA 5.156 5.156 4.575 0.581 RESID 724 (E): C 175.573 175.573 176.042 -0.469 RESID 724 (E): CA 54.557 54.557 55.918 -1.361 RESID 724 (E): CB 32.441 32.441 29.789 2.652 RESID 724 (E): H 8.518 8.518 8.820 -0.303 RESID 725 (K): N 125.857 125.857 125.773 0.084 RESID 725 (K): HA 4.452 4.452 4.399 0.053 RESID 725 (K): C 175.624 175.624 177.418 -1.794 RESID 725 (K): CA 56.254 56.254 55.858 0.396 RESID 725 (K): CB 35.041 35.041 33.266 1.775 RESID 725 (K): H 8.671 8.671 8.244 0.427 RESID 726 (D): N 127.302 127.302 119.426 7.876 RESID 726 (D): HA 4.191 4.191 4.488 -0.297 RESID 726 (D): C 174.291 174.291 176.903 -2.612 RESID 726 (D): CA 56.022 56.022 56.742 -0.720 RESID 726 (D): CB 39.391 39.391 41.378 -1.987 RESID 726 (D): H 9.485 9.485 8.688 0.797 RESID 727 (N): N 110.250 110.250 114.204 -3.954 RESID 727 (N): HA 4.223 4.223 4.783 -0.560 RESID 727 (N): C 173.825 173.825 173.132 0.693 RESID 727 (N): CA 54.672 54.672 52.780 1.892 RESID 727 (N): CB 37.344 37.344 39.209 -1.865 RESID 727 (N): H 8.344 8.344 8.594 -0.250 RESID 728 (W): N 119.098 119.098 118.094 1.004 RESID 728 (W): HA 5.316 5.316 5.180 0.136 RESID 728 (W): C 174.989 174.989 174.798 0.191 RESID 728 (W): CA 56.712 56.712 56.178 0.534 RESID 728 (W): CB 33.343 33.343 32.422 0.921 RESID 728 (W): H 8.050 8.050 7.626 0.424 RESID 729 (I): N 121.706 121.706 120.150 1.556 RESID 729 (I): HA 5.512 5.512 5.235 0.277 RESID 729 (I): C 175.265 175.265 173.804 1.461 RESID 729 (I): CA 58.794 58.794 60.698 -1.904 RESID 729 (I): CB 41.091 41.091 41.456 -0.365 RESID 729 (I): H 9.298 9.298 9.385 -0.087 RESID 730 (H): N 121.063 121.063 123.079 -2.016 RESID 730 (H): HA 5.151 5.151 5.270 -0.119 RESID 730 (H): C 173.774 173.774 173.976 -0.202 RESID 730 (H): CA 56.519 56.519 55.524 0.995 RESID 730 (H): CB 32.509 32.509 32.579 -0.070 RESID 730 (H): H 9.024 9.024 8.237 0.787 RESID 731 (I): N 112.363 112.363 115.208 -2.845 RESID 731 (I): HA 4.896 4.896 4.789 0.107 RESID 731 (I): CA 62.302 62.302 61.676 0.626 RESID 731 (I): CB 39.387 39.387 39.125 0.262 RESID 731 (I): H 9.425 9.425 9.121 0.304 RESID 732 (T): N 117.292 117.292 113.251 4.041 RESID 732 (T): HA 4.679 4.679 4.633 0.046 RESID 732 (T): C 173.467 173.467 173.665 -0.198 RESID 732 (T): CA 59.795 59.795 60.754 -0.959 RESID 732 (T): CB 69.896 69.896 70.953 -1.057 RESID 732 (T): H 8.421 8.421 7.821 0.600 RESID 733 (E): N 123.689 123.689 120.789 2.900 RESID 733 (E): HA 2.974 2.974 4.313 -1.339 RESID 733 (E): C 175.819 175.819 175.674 0.145 RESID 733 (E): CA 58.898 58.898 56.967 1.931 RESID 733 (E): CB 28.991 28.991 29.518 -0.527 RESID 733 (E): H 8.615 8.615 8.825 -0.210 RESID 734 (A): N 117.705 117.705 121.630 -3.925 RESID 734 (A): HA 3.912 3.912 4.445 -0.533 RESID 734 (A): C 177.024 177.024 177.422 -0.398 RESID 734 (A): CA 53.262 53.262 52.762 0.500 RESID 734 (A): CB 19.797 19.797 20.063 -0.266 RESID 734 (A): H 7.654 7.654 8.278 -0.624 RESID 735 (K): N 119.239 119.239 118.642 0.597 RESID 735 (K): HA 4.091 4.091 4.442 -0.351 RESID 735 (K): C 172.048 172.048 174.113 -2.065 RESID 735 (K): CA 54.373 54.373 56.196 -1.823 RESID 735 (K): CB 33.343 33.343 36.346 -3.003 RESID 735 (K): H 7.214 7.214 8.317 -1.103 RESID 736 (K): N 123.194 123.194 122.227 0.967 RESID 736 (K): HA 4.737 4.737 4.932 -0.195 RESID 736 (K): C 174.901 174.901 175.004 -0.103 RESID 736 (K): CA 54.703 54.703 54.890 -0.187 RESID 736 (K): CB 35.093 35.093 34.464 0.629 RESID 736 (K): H 7.850 7.850 8.079 -0.229 RESID 737 (F): N 117.645 117.645 121.119 -3.474 RESID 737 (F): HA 4.926 4.926 4.875 0.051 RESID 737 (F): C 175.500 175.500 175.139 0.361 RESID 737 (F): CA 56.913 56.913 57.093 -0.180 RESID 737 (F): CB 43.468 43.468 42.942 0.526 RESID 737 (F): H 9.079 9.079 8.970 0.109 RESID 738 (D): N 119.264 119.264 119.146 0.118 RESID 738 (D): HA 4.717 4.717 4.664 0.053 RESID 738 (D): C 176.014 176.014 176.330 -0.316 RESID 738 (D): CA 55.645 55.645 55.634 0.011 RESID 738 (D): CB 41.720 41.720 41.964 -0.244 RESID 738 (D): H 9.332 9.332 8.720 0.612 RESID 739 (S): N 108.541 108.541 112.364 -3.823 RESID 739 (S): HA 4.649 4.649 4.745 -0.096 RESID 739 (S): C 173.719 173.719 174.571 -0.852 RESID 739 (S): CA 57.148 57.148 56.868 0.280 RESID 739 (S): CB 66.475 66.475 66.625 -0.150 RESID 739 (S): H 7.379 7.379 7.811 -0.432 RESID 740 (L): N 122.926 122.926 123.787 -0.861 RESID 740 (L): HA 3.756 3.756 3.971 -0.215 RESID 740 (L): C 177.267 177.267 177.964 -0.697 RESID 740 (L): CA 57.834 57.834 58.265 -0.431 RESID 740 (L): CB 40.583 40.583 41.749 -1.167 RESID 740 (L): H 8.939 8.939 8.660 0.279 RESID 741 (L): N 116.722 116.722 117.532 -0.810 RESID 741 (L): HA 3.775 3.775 4.171 -0.396 RESID 741 (L): C 177.528 177.528 178.418 -0.890 RESID 741 (L): CA 58.139 58.139 58.173 -0.034 RESID 741 (L): CB 41.677 41.677 41.477 0.200 RESID 741 (L): H 7.814 7.814 8.059 -0.245 RESID 742 (E): N 116.747 116.747 119.683 -2.936 RESID 742 (E): HA 3.867 3.867 4.025 -0.158 RESID 742 (E): C 178.282 178.282 178.762 -0.480 RESID 742 (E): CA 59.139 59.139 59.197 -0.058 RESID 742 (E): CB 30.433 30.433 29.629 0.804 RESID 742 (E): H 7.541 7.541 7.618 -0.077 RESID 743 (L): N 122.157 122.157 120.824 1.333 RESID 743 (L): HA 1.963 1.963 1.899 0.064 RESID 743 (L): C 177.315 177.315 178.274 -0.959 RESID 743 (L): CA 58.739 58.739 57.504 1.235 RESID 743 (L): CB 41.715 41.715 41.688 0.027 RESID 743 (L): H 7.076 7.076 7.753 -0.677 RESID 744 (V): N 119.754 119.754 117.942 1.812 RESID 744 (V): HA 2.790 2.790 3.449 -0.659 RESID 744 (V): C 177.621 177.621 178.339 -0.718 RESID 744 (V): CA 66.844 66.844 65.703 1.141 RESID 744 (V): CB 30.965 30.965 30.253 0.712 RESID 744 (V): H 8.116 8.116 7.712 0.404 RESID 745 (E): N 116.169 116.169 120.009 -3.840 RESID 745 (E): HA 3.715 3.715 4.014 -0.299 RESID 745 (E): C 179.560 179.560 179.107 0.453 RESID 745 (E): CA 59.322 59.322 59.810 -0.488 RESID 745 (E): CB 29.086 29.086 29.326 -0.240 RESID 745 (E): H 8.168 8.168 7.574 0.594 RESID 746 (Y): N 120.022 120.022 120.315 -0.293 RESID 746 (Y): HA 4.093 4.093 4.058 0.035 RESID 746 (Y): C 180.010 180.010 178.081 1.929 RESID 746 (Y): CA 62.594 62.594 61.957 0.637 RESID 746 (Y): CB 38.828 38.828 38.722 0.106 RESID 746 (Y): H 7.774 7.774 7.678 0.096 RESID 747 (Y): N 118.480 118.480 117.225 1.255 RESID 747 (Y): HA 5.055 5.055 4.252 0.803 RESID 747 (Y): C 175.796 175.796 178.255 -2.459 RESID 747 (Y): CA 61.137 61.137 61.377 -0.240 RESID 747 (Y): CB 36.930 36.930 37.677 -0.747 RESID 747 (Y): H 7.782 7.782 7.978 -0.196 RESID 748 (Q): N 118.696 118.696 118.240 0.456 RESID 748 (Q): HA 4.389 4.389 3.621 0.768 RESID 748 (Q): C 177.777 177.777 177.123 0.654 RESID 748 (Q): CA 57.717 57.717 59.218 -1.501 RESID 748 (Q): CB 28.520 28.520 28.570 -0.050 RESID 748 (Q): H 7.838 7.838 8.226 -0.388 RESID 749 (C): N 111.118 111.118 113.688 -2.570 RESID 749 (C): HA 4.602 4.602 4.330 0.272 RESID 749 (C): C 172.887 172.887 175.446 -2.559 RESID 749 (C): CA 57.434 57.434 59.197 -1.763 RESID 749 (C): CB 29.266 29.266 27.980 1.286 RESID 749 (C): H 7.145 7.145 7.494 -0.349 RESID 750 (H): N 120.227 120.227 119.049 1.178 RESID 750 (H): HA 4.332 4.332 4.485 -0.153 RESID 750 (H): C 171.842 171.842 173.853 -2.011 RESID 750 (H): CA 55.077 55.077 56.059 -0.982 RESID 750 (H): CB 29.376 29.376 31.459 -2.083 RESID 750 (H): H 7.470 7.470 7.822 -0.352 RESID 751 (S): N 113.120 113.120 113.315 -0.195 RESID 751 (S): HA 3.782 3.782 4.469 -0.687 RESID 751 (S): C 176.653 176.653 175.540 1.113 RESID 751 (S): CA 57.812 57.812 57.029 0.783 RESID 751 (S): CB 62.783 62.783 64.386 -1.603 RESID 751 (S): H 8.404 8.404 8.060 0.344 RESID 752 (L): N 127.293 127.293 123.035 4.258 RESID 752 (L): HA 4.069 4.069 4.657 -0.588 RESID 752 (L): C 177.524 177.524 176.869 0.655 RESID 752 (L): CA 57.396 57.396 54.674 2.722 RESID 752 (L): CB 42.487 42.487 40.757 1.730 RESID 752 (L): H 8.553 8.553 8.408 0.145 RESID 753 (K): N 122.249 122.249 119.031 3.218 RESID 753 (K): HA 4.328 4.328 4.656 -0.328 RESID 753 (K): C 176.426 176.426 178.332 -1.906 RESID 753 (K): CA 57.554 57.554 58.237 -0.683 RESID 753 (K): CB 32.174 32.174 31.785 0.389 RESID 753 (K): H 8.303 8.303 8.124 0.179 RESID 754 (E): N 115.401 115.401 119.116 -3.715 RESID 754 (E): HA 4.085 4.085 4.106 -0.021 RESID 754 (E): C 176.838 176.838 177.700 -0.862 RESID 754 (E): CA 58.097 58.097 58.947 -0.849 RESID 754 (E): CB 29.500 29.500 29.401 0.099 RESID 754 (E): H 7.188 7.188 8.592 -1.404 RESID 755 (S): N 113.852 113.852 113.179 0.673 RESID 755 (S): HA 4.402 4.402 4.463 -0.061 RESID 755 (S): C 172.067 172.067 174.639 -2.572 RESID 755 (S): CA 59.448 59.448 60.433 -0.985 RESID 755 (S): CB 65.680 65.680 64.373 1.307 RESID 755 (S): H 7.838 7.838 8.354 -0.516 RESID 756 (F): N 121.742 121.742 121.594 0.148 RESID 756 (F): HA 4.570 4.570 4.807 -0.237 RESID 756 (F): C 174.941 174.941 175.607 -0.666 RESID 756 (F): CA 56.748 56.748 56.189 0.559 RESID 756 (F): CB 40.281 40.281 38.803 1.478 RESID 756 (F): H 8.223 8.223 8.560 -0.337 RESID 757 (K): N 122.713 122.713 125.893 -3.180 RESID 757 (K): HA 4.071 4.071 4.181 -0.110 RESID 757 (K): C 176.793 176.793 177.166 -0.373 RESID 757 (K): CA 59.157 59.157 58.834 0.323 RESID 757 (K): CB 32.333 32.333 32.133 0.200 RESID 757 (K): H 8.388 8.388 8.672 -0.284 RESID 758 (Q): N 114.972 114.972 117.382 -2.410 RESID 758 (Q): HA 4.161 4.161 4.207 -0.046 RESID 758 (Q): C 175.591 175.591 176.064 -0.473 RESID 758 (Q): CA 56.469 56.469 56.037 0.432 RESID 758 (Q): CB 27.987 27.987 28.388 -0.401 RESID 758 (Q): H 8.662 8.662 8.302 0.360 RESID 759 (L): N 124.472 124.472 121.949 2.523 RESID 759 (L): HA 3.679 3.679 4.595 -0.916 RESID 759 (L): C 173.228 173.228 175.257 -2.029 RESID 759 (L): CA 52.325 52.325 54.929 -2.604 RESID 759 (L): CB 41.512 41.512 44.147 -2.635 RESID 759 (L): H 7.884 7.884 7.818 0.066 RESID 760 (D): N 119.321 119.321 115.203 4.118 RESID 760 (D): HA 4.485 4.485 4.680 -0.195 RESID 760 (D): C 173.467 173.467 174.520 -1.053 RESID 760 (D): CA 52.125 52.125 53.358 -1.233 RESID 760 (D): CB 39.028 39.028 41.814 -2.786 RESID 760 (D): H 6.594 6.594 8.359 -1.765 RESID 761 (T): N 117.213 117.213 113.822 3.391 RESID 761 (T): HA 4.643 4.643 4.336 0.307 RESID 761 (T): C 172.158 172.158 173.257 -1.099 RESID 761 (T): CA 60.197 60.197 60.392 -0.195 RESID 761 (T): CB 69.046 69.046 69.843 -0.797 RESID 761 (T): H 7.637 7.637 7.315 0.322 RESID 762 (T): N 114.193 114.193 113.548 0.645 RESID 762 (T): HA 4.569 4.569 4.378 0.191 RESID 762 (T): C 175.698 175.698 174.058 1.640 RESID 762 (T): CA 60.808 60.808 59.497 1.311 RESID 762 (T): CB 70.636 70.636 71.470 -0.834 RESID 762 (T): H 7.284 7.284 7.916 -0.632 RESID 763 (L): N 117.473 117.473 122.591 -5.118 RESID 763 (L): HA 3.463 3.463 3.649 -0.186 RESID 763 (L): C 174.348 174.348 176.364 -2.016 RESID 763 (L): CA 53.982 53.982 55.199 -1.216 RESID 763 (L): CB 35.683 35.683 39.886 -4.203 RESID 763 (L): H 8.093 8.093 8.087 0.006 RESID 764 (K): N 127.491 127.491 122.912 4.579 RESID 764 (K): HA 3.958 3.958 4.297 -0.339 RESID 764 (K): C 176.734 176.734 176.164 0.570 RESID 764 (K): CA 59.696 59.696 56.735 2.961 RESID 764 (K): CB 35.167 35.167 34.322 0.845 RESID 764 (K): H 7.118 7.118 7.821 -0.703 RESID 765 (Y): N 115.804 115.804 118.823 -3.019 RESID 765 (Y): HA 5.464 5.464 4.946 0.518 RESID 765 (Y): C 172.048 172.048 173.251 -1.203 RESID 765 (Y): CA 52.519 52.519 54.927 -2.408 RESID 765 (Y): CB 40.376 40.376 37.977 2.399 RESID 765 (Y): H 7.848 7.848 7.383 0.465 RESID 766 (P): HA 3.626 3.626 4.121 -0.495 RESID 766 (P): C 180.469 180.469 177.058 3.411 RESID 767 (Y): N 122.791 122.791 124.724 -1.933 RESID 767 (Y): HA 3.784 3.784 3.919 -0.135 RESID 767 (Y): C 174.575 174.575 175.300 -0.725 RESID 767 (Y): CA 60.986 60.986 61.861 -0.875 RESID 767 (Y): CB 37.626 37.626 37.195 0.431 RESID 767 (Y): H 8.306 8.306 8.297 0.009 RESID 768 (K): N 118.817 118.817 118.697 0.120 RESID 768 (K): HA 3.903 3.903 4.341 -0.438 RESID 768 (K): C 176.259 176.259 176.703 -0.444 RESID 768 (K): CA 56.595 56.595 57.149 -0.554 RESID 768 (K): CB 32.605 32.605 33.767 -1.163 RESID 768 (K): H 6.785 6.785 8.636 -1.851 RESID 769 (S): N 114.539 114.539 114.983 -0.444 RESID 769 (S): HA 4.317 4.317 4.645 -0.328 RESID 769 (S): C 174.092 174.092 173.202 0.890 RESID 769 (S): CA 58.647 58.647 59.089 -0.442 RESID 769 (S): CB 63.883 63.883 64.609 -0.726 RESID 769 (S): H 7.765 7.765 8.161 -0.396 RESID 770 (R): N 122.458 122.458 121.947 0.511 RESID 770 (R): HA 4.322 4.322 4.697 -0.375 RESID 770 (R): C 175.130 175.130 174.887 0.243 RESID 770 (R): CA 55.664 55.664 55.523 0.141 RESID 770 (R): CB 30.880 30.880 31.078 -0.198 RESID 770 (R): H 8.082 8.082 8.453 -0.371 N HA C CA CB H RESID 662 (P): ----- -0.155 0.046 0.360 -0.299 ----- RESID 663 (S): -1.568 -0.167 0.613 0.883 -0.251 0.014 RESID 664 (R): -0.949 -0.105 0.326 0.062 0.791 -0.159 RESID 665 (E): 1.866 0.274 0.717 -0.604 0.091 -0.231 RESID 666 (I): 2.408 -0.320 -0.778 0.707 0.372 -0.090 RESID 667 (D): -2.130 0.111 1.244 -0.708 0.854 -0.297 RESID 668 (Y): 5.174 0.703 -0.073 2.178 -0.422 1.594 RESID 669 (T): -0.406 0.145 -0.026 0.271 0.204 0.500 RESID 670 (A): -2.872 0.047 0.024 -0.790 0.645 0.382 RESID 671 (Y): 1.480 -0.001 0.693 2.101 -0.485 0.927 RESID 672 (P): ----- -0.173 -1.384 0.704 0.961 ----- RESID 673 (W): -5.125 0.255 2.208 -2.618 3.611 -0.943 RESID 674 (F): 0.634 0.275 0.330 3.247 -0.817 0.100 RESID 675 (A): 0.655 0.332 0.426 -0.828 0.647 0.366 RESID 676 (G): ----- ----- -0.433 1.748 ----- ----- RESID 677 (N): 2.173 0.073 0.154 -0.441 -0.064 0.205 RESID 678 (M): 0.869 -0.486 0.404 1.419 0.588 -1.051 RESID 679 (E): -0.616 -0.024 1.302 -0.875 0.596 -0.359 RESID 680 (R): 3.014 -0.644 -1.096 0.478 -0.149 0.377 RESID 681 (Q): -1.081 -0.017 0.172 -0.078 -0.361 0.428 RESID 682 (Q): 0.597 -0.019 -0.285 -0.286 -0.275 -1.295 RESID 683 (T): 0.634 -0.410 ----- 0.712 -0.758 -0.456 RESID 684 (D): 1.306 -0.181 0.548 0.753 -1.333 0.529 RESID 685 (N): -1.336 -0.173 -0.658 0.551 -0.020 -0.201 RESID 686 (L): 0.427 0.174 1.776 0.461 0.970 0.543 RESID 687 (L): 0.627 -0.402 1.384 1.546 1.359 0.723 RESID 688 (K): 0.249 -0.423 -0.134 2.356 -0.271 0.168 RESID 689 (S): -1.900 0.017 -0.585 0.136 -1.129 -0.237 RESID 690 (H): -2.937 0.142 -1.049 -0.832 1.592 -0.142 RESID 691 (A): -3.063 -0.235 2.851 0.320 -0.313 -0.169 RESID 692 (S): 1.370 -0.363 -0.104 -0.000 0.085 0.405 RESID 693 (G): -0.829 ----- 0.691 -0.240 ----- 0.639 RESID 694 (T): 0.157 0.574 -0.509 0.423 -0.871 0.638 RESID 695 (Y): 0.317 0.795 -1.490 0.275 3.008 0.822 RESID 696 (L): -1.897 0.113 -0.237 -0.813 -0.025 0.192 RESID 697 (I): 2.574 0.447 -0.879 -0.652 -3.143 0.877 RESID 698 (R): -0.329 0.010 -0.614 -1.599 0.029 -0.300 RESID 699 (E): 1.198 0.562 0.490 -0.060 0.775 0.040 RESID 700 (R): 3.168 0.014 ----- ----- ----- 0.565 RESID 701 (P): ----- -0.137 1.026 0.814 -0.573 ----- RESID 702 (A): -5.790 -0.291 0.276 0.026 -1.023 0.172 RESID 703 (E): -1.525 -0.154 -0.800 ----- ----- -1.224 RESID 704 (A): -0.845 -0.287 1.986 ----- ----- 0.923 RESID 705 (E): ----- 0.088 -0.137 ----- ----- -0.707 RESID 706 (R): 0.114 0.126 1.120 ----- ----- -0.514 RESID 707 (F): -7.347 1.194 -0.149 ----- ----- 0.547 RESID 708 (A): -2.070 -0.352 0.594 -0.499 -0.858 0.187 RESID 709 (I): -0.844 -0.021 0.357 0.166 -0.620 -0.009 RESID 710 (S): 2.406 0.347 -0.900 1.164 0.599 0.614 RESID 711 (I): -3.662 0.260 -0.189 -1.477 -0.106 0.846 RESID 712 (K): 4.341 -0.072 0.057 -0.247 -0.298 -0.007 RESID 713 (F): 4.566 0.163 0.077 0.258 -1.726 0.905 RESID 714 (N): 1.191 -0.246 -0.859 0.548 -1.837 -0.307 RESID 715 (D): 3.061 0.283 -0.008 -1.033 0.062 0.049 RESID 716 (E): 2.229 0.041 -0.684 -0.187 -0.080 0.123 RESID 717 (V): -2.561 -0.153 -1.124 0.127 1.526 -0.387 RESID 718 (K): -0.623 -0.029 -0.603 -2.827 -0.705 0.716 RESID 719 (H): 2.491 0.069 0.390 -0.341 1.116 0.057 RESID 720 (I): 1.287 -0.230 0.089 -0.331 1.181 0.536 RESID 721 (K): -0.367 -0.476 -0.850 2.166 -0.181 -0.001 RESID 722 (V): -0.431 -0.290 -0.606 0.843 -4.153 0.152 RESID 723 (V): 4.718 -0.243 -0.150 1.038 -0.050 -0.111 RESID 724 (E): -3.546 0.581 -0.469 -1.361 2.652 -0.303 RESID 725 (K): 0.084 0.053 -1.794 0.396 1.775 0.427 RESID 726 (D): 7.876 -0.297 -2.612 -0.720 -1.987 0.797 RESID 727 (N): -3.954 -0.560 0.693 1.892 -1.865 -0.250 RESID 728 (W): 1.004 0.136 0.191 0.534 0.921 0.424 RESID 729 (I): 1.556 0.277 1.461 -1.904 -0.365 -0.087 RESID 730 (H): -2.016 -0.119 -0.202 0.995 -0.070 0.787 RESID 731 (I): -2.845 0.107 ----- 0.626 0.262 0.304 RESID 732 (T): 4.041 0.046 -0.198 -0.959 -1.057 0.600 RESID 733 (E): 2.900 -1.339 0.145 1.931 -0.527 -0.210 RESID 734 (A): -3.925 -0.533 -0.398 0.500 -0.266 -0.624 RESID 735 (K): 0.597 -0.351 -2.065 -1.823 -3.003 -1.103 RESID 736 (K): 0.967 -0.195 -0.103 -0.187 0.629 -0.229 RESID 737 (F): -3.474 0.051 0.361 -0.180 0.526 0.109 RESID 738 (D): 0.118 0.053 -0.316 0.011 -0.244 0.612 RESID 739 (S): -3.823 -0.096 -0.852 0.280 -0.150 -0.432 RESID 740 (L): -0.861 -0.215 -0.697 -0.431 -1.167 0.279 RESID 741 (L): -0.810 -0.396 -0.890 -0.034 0.200 -0.245 RESID 742 (E): -2.936 -0.158 -0.480 -0.058 0.804 -0.077 RESID 743 (L): 1.333 0.064 -0.959 1.235 0.027 -0.677 RESID 744 (V): 1.812 -0.659 -0.718 1.141 0.712 0.404 RESID 745 (E): -3.840 -0.299 0.453 -0.488 -0.240 0.594 RESID 746 (Y): -0.293 0.035 1.929 0.637 0.106 0.096 RESID 747 (Y): 1.255 0.803 -2.459 -0.240 -0.747 -0.196 RESID 748 (Q): 0.456 0.768 0.654 -1.501 -0.050 -0.388 RESID 749 (C): -2.570 0.272 -2.559 -1.763 1.286 -0.349 RESID 750 (H): 1.178 -0.153 -2.011 -0.982 -2.083 -0.352 RESID 751 (S): -0.195 -0.687 1.113 0.783 -1.603 0.344 RESID 752 (L): 4.258 -0.588 0.655 2.722 1.730 0.145 RESID 753 (K): 3.218 -0.328 -1.906 -0.683 0.389 0.179 RESID 754 (E): -3.715 -0.021 -0.862 -0.849 0.099 -1.404 RESID 755 (S): 0.673 -0.061 -2.572 -0.985 1.307 -0.516 RESID 756 (F): 0.148 -0.237 -0.666 0.559 1.478 -0.337 RESID 757 (K): -3.180 -0.110 -0.373 0.323 0.200 -0.284 RESID 758 (Q): -2.410 -0.046 -0.473 0.432 -0.401 0.360 RESID 759 (L): 2.523 -0.916 -2.029 -2.604 -2.635 0.066 RESID 760 (D): 4.118 -0.195 -1.053 -1.233 -2.786 -1.765 RESID 761 (T): 3.391 0.307 -1.099 -0.195 -0.797 0.322 RESID 762 (T): 0.645 0.191 1.640 1.311 -0.834 -0.632 RESID 763 (L): -5.118 -0.186 -2.016 -1.216 -4.203 0.006 RESID 764 (K): 4.579 -0.339 0.570 2.961 0.845 -0.703 RESID 765 (Y): -3.019 0.518 -1.203 -2.408 2.399 0.465 RESID 766 (P): ----- -0.495 3.411 ----- ----- ----- RESID 767 (Y): -1.933 -0.135 -0.725 -0.875 0.431 0.009 RESID 768 (K): 0.120 -0.438 -0.444 -0.554 -1.163 -1.851 RESID 769 (S): -0.444 -0.328 0.890 -0.442 -0.726 -0.396 RESID 770 (R): 0.511 -0.375 0.243 0.141 -0.198 -0.371 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 104 Average Difference: 0.022 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 112 Average Difference: 0.046 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 106 Average Difference: 0.149 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 103 Average Difference: -0.047 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 101 Average Difference: 0.118 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 105 Average Difference: -0.011 +/- 0.588 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.651 0.895 RESID 660 (R): HA 4.576 4.576 4.523 0.053 RESID 660 (R): CA 53.850 53.850 55.165 -1.315 RESID 660 (R): CB 30.347 30.347 31.646 -1.299 RESID 660 (R): H 8.258 8.258 8.529 -0.271 RESID 662 (P): HA 4.356 4.356 4.605 -0.249 RESID 662 (P): C 177.047 177.047 176.218 0.829 RESID 662 (P): CA 63.221 63.221 62.629 0.592 RESID 662 (P): CB 31.975 31.975 32.675 -0.699 RESID 663 (S): N 116.108 116.108 114.013 2.095 RESID 663 (S): HA 4.335 4.335 4.456 -0.121 RESID 663 (S): C 174.708 174.708 174.532 0.176 RESID 663 (S): CA 58.639 58.639 59.769 -1.130 RESID 663 (S): CB 63.849 63.849 63.326 0.523 RESID 663 (S): H 8.385 8.385 8.441 -0.056 RESID 664 (R): N 122.132 122.132 120.194 1.938 RESID 664 (R): HA 4.319 4.319 4.585 -0.266 RESID 664 (R): C 175.951 175.951 175.330 0.621 RESID 664 (R): CA 55.931 55.931 56.509 -0.578 RESID 664 (R): CB 30.832 30.832 30.358 0.474 RESID 664 (R): H 8.347 8.347 8.357 -0.010 RESID 665 (E): N 122.268 122.268 120.462 1.806 RESID 665 (E): HA 4.262 4.262 4.426 -0.164 RESID 665 (E): C 175.809 175.809 175.771 0.038 RESID 665 (E): CA 56.170 56.170 55.724 0.446 RESID 665 (E): CB 29.908 29.908 29.829 0.079 RESID 665 (E): H 8.336 8.336 8.258 0.078 RESID 666 (I): N 123.984 123.984 120.081 3.903 RESID 666 (I): HA 3.780 3.780 3.853 -0.073 RESID 666 (I): C 174.325 174.325 175.271 -0.946 RESID 666 (I): CA 60.809 60.809 62.008 -1.199 RESID 666 (I): CB 39.233 39.233 37.835 1.398 RESID 666 (I): H 7.920 7.920 7.402 0.518 RESID 667 (D): N 124.228 124.228 125.854 -1.626 RESID 667 (D): HA 4.568 4.568 4.542 0.026 RESID 667 (D): C 177.001 177.001 176.249 0.752 RESID 667 (D): CA 51.991 51.991 52.790 -0.799 RESID 667 (D): CB 40.310 40.310 39.158 1.152 RESID 667 (D): H 8.072 8.072 8.572 -0.500 RESID 668 (Y): N 125.329 125.329 120.746 4.583 RESID 668 (Y): HA 4.128 4.128 4.031 0.097 RESID 668 (Y): C 175.901 175.901 177.359 -1.458 RESID 668 (Y): CA 60.557 60.557 60.697 -0.140 RESID 668 (Y): CB 36.166 36.166 37.167 -1.001 RESID 668 (Y): H 8.493 8.493 7.205 1.288 RESID 669 (T): N 108.533 108.533 112.020 -3.487 RESID 669 (T): HA 4.082 4.082 3.854 0.228 RESID 669 (T): C 175.170 175.170 175.457 -0.287 RESID 669 (T): CA 64.701 64.701 64.610 0.091 RESID 669 (T): CB 68.924 68.924 67.885 1.039 RESID 669 (T): H 7.948 7.948 7.841 0.107 RESID 670 (A): N 121.252 121.252 122.643 -1.391 RESID 670 (A): HA 4.023 4.023 4.101 -0.078 RESID 670 (A): C 177.747 177.747 177.628 0.119 RESID 670 (A): CA 52.499 52.499 53.039 -0.540 RESID 670 (A): CB 19.227 19.227 18.617 0.610 RESID 670 (A): H 7.366 7.366 7.394 -0.028 RESID 671 (Y): N 117.895 117.895 117.838 0.057 RESID 671 (Y): HA 4.252 4.252 4.245 0.007 RESID 671 (Y): C 176.545 176.545 175.359 1.186 RESID 671 (Y): CA 56.472 56.472 55.959 0.513 RESID 671 (Y): CB 36.559 36.559 36.991 -0.432 RESID 671 (Y): H 7.490 7.490 7.353 0.137 RESID 672 (P): HA 4.300 4.300 4.354 -0.054 RESID 672 (P): C 173.638 173.638 175.679 -2.041 RESID 672 (P): CA 63.751 63.751 63.675 0.076 RESID 672 (P): CB 31.244 31.244 31.911 -0.667 RESID 673 (W): N 109.940 109.940 113.415 -3.475 RESID 673 (W): HA 4.706 4.706 4.932 -0.226 RESID 673 (W): C 175.471 175.471 174.380 1.091 RESID 673 (W): CA 52.850 52.850 54.714 -1.864 RESID 673 (W): CB 32.436 32.436 29.348 3.088 RESID 673 (W): H 6.184 6.184 7.192 -1.008 RESID 674 (F): N 123.228 123.228 121.668 1.560 RESID 674 (F): HA 5.101 5.101 4.829 0.272 RESID 674 (F): C 174.684 174.684 174.000 0.684 RESID 674 (F): CA 59.566 59.566 57.132 2.434 RESID 674 (F): CB 39.968 39.968 41.724 -1.756 RESID 674 (F): H 7.585 7.585 7.478 0.107 RESID 675 (A): N 130.573 130.573 128.326 2.247 RESID 675 (A): HA 4.842 4.842 4.878 -0.036 RESID 675 (A): C 177.161 177.161 177.141 0.020 RESID 675 (A): CA 51.168 51.168 51.324 -0.156 RESID 675 (A): CB 21.968 21.968 20.355 1.613 RESID 675 (A): H 9.004 9.004 8.405 0.599 RESID 676 (G): C 174.000 174.000 172.659 1.341 RESID 676 (G): CA 46.490 46.490 44.516 1.974 RESID 677 (N): N 124.182 124.182 122.139 2.043 RESID 677 (N): HA 5.006 5.006 4.887 0.119 RESID 677 (N): C 174.916 174.916 174.694 0.222 RESID 677 (N): CA 52.605 52.605 53.046 -0.441 RESID 677 (N): CB 37.065 37.065 37.868 -0.803 RESID 677 (N): H 8.657 8.657 8.508 0.149 RESID 678 (M): N 122.806 122.806 121.567 1.239 RESID 678 (M): HA 4.173 4.173 4.647 -0.474 RESID 678 (M): C 175.317 175.317 174.762 0.555 RESID 678 (M): CA 56.274 56.274 54.426 1.848 RESID 678 (M): CB 35.581 35.581 35.787 -0.206 RESID 678 (M): H 7.158 7.158 7.779 -0.621 RESID 679 (E): N 124.655 124.655 121.847 2.808 RESID 679 (E): HA 4.201 4.201 4.214 -0.013 RESID 679 (E): C 178.105 178.105 177.399 0.706 RESID 679 (E): CA 56.016 56.016 57.116 -1.100 RESID 679 (E): CB 30.890 30.890 30.759 0.132 RESID 679 (E): H 8.687 8.687 8.647 0.040 RESID 680 (R): N 125.764 125.764 123.618 2.146 RESID 680 (R): HA 3.280 3.280 3.951 -0.671 RESID 680 (R): C 177.559 177.559 178.521 -0.962 RESID 680 (R): CA 61.054 61.054 59.950 1.104 RESID 680 (R): CB 29.868 29.868 30.230 -0.362 RESID 680 (R): H 9.191 9.191 8.783 0.408 RESID 681 (Q): N 118.109 118.109 117.776 0.333 RESID 681 (Q): HA 3.993 3.993 4.026 -0.033 RESID 681 (Q): C 178.252 178.252 178.324 -0.072 RESID 681 (Q): CA 59.599 59.599 59.370 0.229 RESID 681 (Q): CB 27.765 27.765 27.858 -0.093 RESID 681 (Q): H 9.085 9.085 8.686 0.399 RESID 682 (Q): N 118.128 118.128 117.927 0.201 RESID 682 (Q): HA 4.051 4.051 4.098 -0.047 RESID 682 (Q): C 178.328 178.328 178.654 -0.326 RESID 682 (Q): CA 58.765 58.765 58.981 -0.216 RESID 682 (Q): CB 28.232 28.232 28.600 -0.368 RESID 682 (Q): H 7.287 7.287 7.801 -0.514 RESID 683 (T): N 116.436 116.436 117.216 -0.780 RESID 683 (T): HA 3.641 3.641 3.874 -0.233 RESID 683 (T): CA 67.504 67.504 67.528 -0.025 RESID 683 (T): CB 67.667 67.667 68.638 -0.971 RESID 683 (T): H 7.813 7.813 8.068 -0.255 RESID 684 (D): N 123.084 123.084 120.659 2.425 RESID 684 (D): HA 4.228 4.228 4.464 -0.236 RESID 684 (D): C 178.426 178.426 177.713 0.713 RESID 684 (D): CA 58.020 58.020 57.334 0.686 RESID 684 (D): CB 39.826 39.826 41.288 -1.462 RESID 684 (D): H 8.384 8.384 8.070 0.314 RESID 685 (N): N 116.068 116.068 116.955 -0.887 RESID 685 (N): HA 4.319 4.319 4.559 -0.240 RESID 685 (N): C 177.207 177.207 177.737 -0.530 RESID 685 (N): CA 55.747 55.747 55.090 0.657 RESID 685 (N): CB 38.197 38.197 38.383 -0.186 RESID 685 (N): H 7.667 7.667 7.790 -0.123 RESID 686 (L): N 120.906 120.906 119.693 1.213 RESID 686 (L): HA 4.169 4.169 4.246 -0.077 RESID 686 (L): C 179.394 179.394 178.155 1.239 RESID 686 (L): CA 57.821 57.821 57.794 0.027 RESID 686 (L): CB 42.692 42.692 41.903 0.789 RESID 686 (L): H 7.993 7.993 7.759 0.234 RESID 687 (L): N 114.941 114.941 115.910 -0.969 RESID 687 (L): HA 4.051 4.051 4.775 -0.724 RESID 687 (L): C 178.742 178.742 177.245 1.497 RESID 687 (L): CA 56.437 56.437 53.641 2.796 RESID 687 (L): CB 42.842 42.842 41.167 1.675 RESID 687 (L): H 8.166 8.166 7.567 0.599 RESID 688 (K): N 118.446 118.446 119.527 -1.081 RESID 688 (K): HA 3.713 3.713 4.176 -0.463 RESID 688 (K): C 177.260 177.260 176.895 0.365 RESID 688 (K): CA 60.478 60.478 58.795 1.683 RESID 688 (K): CB 32.084 32.084 32.255 -0.171 RESID 688 (K): H 7.635 7.635 7.460 0.175 RESID 689 (S): N 111.039 111.039 112.842 -1.803 RESID 689 (S): HA 4.417 4.417 4.741 -0.324 RESID 689 (S): C 174.495 174.495 173.411 1.084 RESID 689 (S): CA 58.387 58.387 57.346 1.041 RESID 689 (S): CB 63.281 63.281 63.418 -0.137 RESID 689 (S): H 7.709 7.709 8.137 -0.428 RESID 690 (H): N 120.253 120.253 120.873 -0.620 RESID 690 (H): HA 4.576 4.576 4.753 -0.177 RESID 690 (H): C 173.913 173.913 174.314 -0.401 RESID 690 (H): CA 56.076 56.076 56.244 -0.168 RESID 690 (H): CB 31.853 31.853 32.182 -0.329 RESID 690 (H): H 7.647 7.647 7.457 0.190 RESID 691 (A): N 120.403 120.403 123.618 -3.215 RESID 691 (A): HA 4.278 4.278 4.522 -0.244 RESID 691 (A): C 179.503 179.503 177.178 2.325 RESID 691 (A): CA 51.718 51.718 51.337 0.381 RESID 691 (A): CB 20.269 20.269 20.360 -0.091 RESID 691 (A): H 8.452 8.452 8.717 -0.265 RESID 692 (S): N 117.464 117.464 116.344 1.120 RESID 692 (S): HA 4.047 4.047 4.511 -0.464 RESID 692 (S): C 175.307 175.307 175.781 -0.474 RESID 692 (S): CA 60.434 60.434 59.709 0.725 RESID 692 (S): CB 63.132 63.132 62.653 0.479 RESID 692 (S): H 9.002 9.002 8.545 0.457 RESID 693 (G): N 113.364 113.364 113.846 -0.482 RESID 693 (G): C 174.739 174.739 174.230 0.509 RESID 693 (G): CA 44.850 44.850 45.179 -0.329 RESID 693 (G): H 9.873 9.873 9.309 0.564 RESID 694 (T): N 120.932 120.932 121.327 -0.395 RESID 694 (T): HA 5.923 5.923 5.271 0.652 RESID 694 (T): C 173.253 173.253 173.912 -0.659 RESID 694 (T): CA 63.429 63.429 64.511 -1.082 RESID 694 (T): CB 68.091 68.091 68.779 -0.688 RESID 694 (T): H 8.240 8.240 7.743 0.497 RESID 695 (Y): N 123.567 123.567 122.991 0.576 RESID 695 (Y): HA 5.976 5.976 5.519 0.457 RESID 695 (Y): C 171.737 171.737 173.214 -1.477 RESID 695 (Y): CA 55.235 55.235 55.022 0.213 RESID 695 (Y): CB 44.289 44.289 41.823 2.466 RESID 695 (Y): H 8.765 8.765 8.376 0.389 RESID 696 (L): N 115.294 115.294 115.135 0.159 RESID 696 (L): HA 5.103 5.103 5.188 -0.085 RESID 696 (L): C 174.368 174.368 174.673 -0.305 RESID 696 (L): CA 53.832 53.832 54.173 -0.341 RESID 696 (L): CB 46.294 46.294 46.420 -0.126 RESID 696 (L): H 9.008 9.008 8.378 0.630 RESID 697 (I): N 122.087 122.087 119.492 2.595 RESID 697 (I): HA 5.293 5.293 5.057 0.236 RESID 697 (I): C 173.625 173.625 174.760 -1.135 RESID 697 (I): CA 59.806 59.806 59.186 0.620 RESID 697 (I): CB 38.766 38.766 40.242 -1.476 RESID 697 (I): H 9.276 9.276 8.151 1.125 RESID 698 (R): N 123.307 123.307 124.520 -1.213 RESID 698 (R): HA 5.144 5.144 4.958 0.185 RESID 698 (R): C 173.789 173.789 174.247 -0.458 RESID 698 (R): CA 52.171 52.171 53.295 -1.125 RESID 698 (R): CB 33.426 33.426 33.863 -0.437 RESID 698 (R): H 9.032 9.032 8.896 0.136 RESID 699 (E): N 122.502 122.502 119.429 3.073 RESID 699 (E): HA 4.991 4.991 4.543 0.448 RESID 699 (E): C 175.788 175.788 175.187 0.601 RESID 699 (E): CA 54.839 54.839 55.229 -0.390 RESID 699 (E): CB 32.923 32.923 32.972 -0.049 RESID 699 (E): H 8.453 8.453 8.437 0.016 RESID 700 (R): N 125.039 125.039 124.268 0.771 RESID 700 (R): HA 4.654 4.654 4.777 -0.123 RESID 700 (R): H 8.844 8.844 8.493 0.351 RESID 701 (P): HA 4.215 4.215 4.320 -0.105 RESID 701 (P): C 176.485 176.485 175.463 1.022 RESID 701 (P): CA 64.030 64.030 63.630 0.400 RESID 701 (P): CB 31.450 31.450 31.028 0.422 RESID 702 (A): N 120.718 120.718 127.357 -6.639 RESID 702 (A): HA 4.243 4.243 4.373 -0.130 RESID 702 (A): C 176.924 176.924 175.855 1.069 RESID 702 (A): CA 52.068 52.068 51.778 0.290 RESID 702 (A): CB 19.427 19.427 20.696 -1.269 RESID 702 (A): H 8.217 8.217 7.649 0.568 RESID 703 (E): N 118.107 118.107 120.459 -2.352 RESID 703 (E): HA 4.305 4.305 4.344 -0.039 RESID 703 (E): C 176.308 176.308 175.833 0.475 RESID 703 (E): H 7.638 7.638 8.531 -0.893 RESID 704 (A): N 122.161 122.161 122.523 -0.362 RESID 704 (A): HA 4.135 4.135 4.466 -0.331 RESID 704 (A): C 178.439 178.439 175.448 2.991 RESID 704 (A): H 8.596 8.596 7.953 0.643 RESID 705 (E): HA 4.646 4.646 4.840 -0.194 RESID 705 (E): C 175.340 175.340 175.459 -0.119 RESID 705 (E): H 7.642 7.642 8.474 -0.832 RESID 706 (R): N 122.871 122.871 121.901 0.970 RESID 706 (R): HA 4.640 4.640 4.540 0.100 RESID 706 (R): C 175.645 175.645 174.900 0.745 RESID 706 (R): H 8.163 8.163 8.353 -0.190 RESID 707 (F): N 113.719 113.719 117.047 -3.328 RESID 707 (F): HA 5.784 5.784 5.033 0.751 RESID 707 (F): C 174.536 174.536 173.594 0.942 RESID 707 (F): H 8.370 8.370 7.408 0.962 RESID 708 (A): N 119.650 119.650 123.516 -3.866 RESID 708 (A): HA 5.120 5.120 5.172 -0.052 RESID 708 (A): C 175.964 175.964 175.163 0.801 RESID 708 (A): CA 51.013 51.013 50.747 0.266 RESID 708 (A): CB 21.880 21.880 23.054 -1.174 RESID 708 (A): H 8.868 8.868 9.137 -0.269 RESID 709 (I): N 121.077 121.077 121.701 -0.624 RESID 709 (I): HA 4.647 4.647 4.701 -0.054 RESID 709 (I): C 175.049 175.049 175.285 -0.236 RESID 709 (I): CA 60.499 60.499 60.318 0.181 RESID 709 (I): CB 39.996 39.996 39.798 0.198 RESID 709 (I): H 9.130 9.130 8.841 0.289 RESID 710 (S): N 125.122 125.122 122.944 2.178 RESID 710 (S): HA 5.454 5.454 4.929 0.525 RESID 710 (S): C 172.024 172.024 173.127 -1.103 RESID 710 (S): CA 57.614 57.614 57.224 0.390 RESID 710 (S): CB 64.989 64.989 63.594 1.395 RESID 710 (S): H 9.204 9.204 8.213 0.991 RESID 711 (I): N 121.512 121.512 126.218 -4.706 RESID 711 (I): HA 5.139 5.139 4.920 0.219 RESID 711 (I): C 173.093 173.093 173.452 -0.359 RESID 711 (I): CA 57.633 57.633 59.018 -1.385 RESID 711 (I): CB 42.823 42.823 42.890 -0.067 RESID 711 (I): H 8.825 8.825 8.061 0.764 RESID 712 (K): N 128.814 128.814 124.907 3.907 RESID 712 (K): HA 4.755 4.755 5.126 -0.371 RESID 712 (K): C 174.850 174.850 174.704 0.146 RESID 712 (K): CA 54.245 54.245 54.504 -0.259 RESID 712 (K): CB 33.334 33.334 34.280 -0.946 RESID 712 (K): H 8.863 8.863 8.674 0.189 RESID 713 (F): N 130.119 130.119 125.752 4.367 RESID 713 (F): HA 4.868 4.868 4.686 0.182 RESID 713 (F): C 174.223 174.223 174.173 0.050 RESID 713 (F): CA 58.149 58.149 58.111 0.038 RESID 713 (F): CB 41.602 41.602 43.406 -1.804 RESID 713 (F): H 9.373 9.373 8.852 0.521 RESID 714 (N): N 125.766 125.766 121.538 4.228 RESID 714 (N): HA 3.898 3.898 4.229 -0.331 RESID 714 (N): C 173.945 173.945 174.061 -0.116 RESID 714 (N): CA 55.006 55.006 54.095 0.911 RESID 714 (N): CB 35.962 35.962 37.599 -1.637 RESID 714 (N): H 8.364 8.364 8.254 0.110 RESID 715 (D): N 117.708 117.708 113.921 3.787 RESID 715 (D): HA 4.551 4.551 4.135 0.416 RESID 715 (D): C 174.766 174.766 174.731 0.035 RESID 715 (D): CA 55.045 55.045 55.699 -0.654 RESID 715 (D): CB 40.577 40.577 40.575 0.002 RESID 715 (D): H 8.536 8.536 8.437 0.099 RESID 716 (E): N 118.715 118.715 116.278 2.437 RESID 716 (E): HA 4.665 4.665 4.694 -0.029 RESID 716 (E): C 173.786 173.786 174.362 -0.576 RESID 716 (E): CA 54.942 54.942 54.788 0.155 RESID 716 (E): CB 34.163 34.163 34.228 -0.066 RESID 716 (E): H 7.873 7.873 7.638 0.235 RESID 717 (V): N 120.798 120.798 124.377 -3.579 RESID 717 (V): HA 4.373 4.373 4.418 -0.045 RESID 717 (V): C 175.325 175.325 175.979 -0.654 RESID 717 (V): CA 61.939 61.939 62.382 -0.443 RESID 717 (V): CB 32.017 32.017 31.896 0.121 RESID 717 (V): H 8.473 8.473 8.621 -0.148 RESID 718 (K): N 127.136 127.136 127.514 -0.378 RESID 718 (K): HA 4.431 4.431 4.564 -0.133 RESID 718 (K): C 174.439 174.439 175.026 -0.587 RESID 718 (K): CA 52.809 52.809 54.789 -1.980 RESID 718 (K): CB 33.105 33.105 34.472 -1.367 RESID 718 (K): H 8.903 8.903 8.792 0.111 RESID 719 (H): N 119.956 119.956 121.196 -1.240 RESID 719 (H): HA 5.223 5.223 4.761 0.462 RESID 719 (H): C 175.173 175.173 174.202 0.971 RESID 719 (H): CA 55.160 55.160 55.200 -0.040 RESID 719 (H): CB 32.882 32.882 30.466 2.416 RESID 719 (H): H 8.422 8.422 8.705 -0.283 RESID 720 (I): N 126.629 126.629 125.207 1.422 RESID 720 (I): HA 4.136 4.136 4.319 -0.183 RESID 720 (I): C 175.372 175.372 174.979 0.393 RESID 720 (I): CA 59.976 59.976 60.861 -0.885 RESID 720 (I): CB 41.028 41.028 39.292 1.736 RESID 720 (I): H 9.646 9.646 7.947 1.699 RESID 721 (K): N 127.276 127.276 127.417 -0.141 RESID 721 (K): HA 4.227 4.227 4.600 -0.373 RESID 721 (K): C 174.877 174.877 176.198 -1.321 RESID 721 (K): CA 57.540 57.540 55.442 2.098 RESID 721 (K): CB 33.049 33.049 33.021 0.028 RESID 721 (K): H 8.741 8.741 8.619 0.122 RESID 722 (V): N 123.343 123.343 126.374 -3.031 RESID 722 (V): HA 4.173 4.173 3.993 0.180 RESID 722 (V): C 174.522 174.522 175.206 -0.684 RESID 722 (V): CA 61.495 61.495 62.890 -1.395 RESID 722 (V): CB 30.392 30.392 32.636 -2.244 RESID 722 (V): H 8.166 8.166 8.569 -0.403 RESID 723 (V): N 127.934 127.934 124.590 3.344 RESID 723 (V): HA 4.146 4.146 4.270 -0.124 RESID 723 (V): C 174.212 174.212 175.063 -0.851 RESID 723 (V): CA 61.751 61.751 61.204 0.547 RESID 723 (V): CB 33.279 33.279 33.257 0.022 RESID 723 (V): H 8.469 8.469 7.938 0.531 RESID 724 (E): N 125.632 125.632 128.230 -2.598 RESID 724 (E): HA 5.156 5.156 4.824 0.332 RESID 724 (E): C 175.573 175.573 175.822 -0.249 RESID 724 (E): CA 54.557 54.557 55.423 -0.867 RESID 724 (E): CB 32.441 32.441 30.549 1.892 RESID 724 (E): H 8.518 8.518 8.226 0.292 RESID 725 (K): N 125.857 125.857 124.951 0.906 RESID 725 (K): HA 4.452 4.452 4.274 0.178 RESID 725 (K): C 175.624 175.624 177.683 -2.059 RESID 725 (K): CA 56.254 56.254 56.765 -0.511 RESID 725 (K): CB 35.041 35.041 33.348 1.693 RESID 725 (K): H 8.671 8.671 8.423 0.248 RESID 726 (D): N 127.302 127.302 118.860 8.442 RESID 726 (D): HA 4.191 4.191 4.377 -0.186 RESID 726 (D): C 174.291 174.291 176.573 -2.282 RESID 726 (D): CA 56.022 56.022 57.668 -1.646 RESID 726 (D): CB 39.391 39.391 41.147 -1.756 RESID 726 (D): H 9.485 9.485 8.698 0.787 RESID 727 (N): N 110.250 110.250 113.581 -3.331 RESID 727 (N): HA 4.223 4.223 4.760 -0.537 RESID 727 (N): C 173.825 173.825 173.407 0.418 RESID 727 (N): CA 54.672 54.672 52.686 1.986 RESID 727 (N): CB 37.344 37.344 39.136 -1.792 RESID 727 (N): H 8.344 8.344 8.561 -0.217 RESID 728 (W): N 119.098 119.098 117.860 1.238 RESID 728 (W): HA 5.316 5.316 5.294 0.022 RESID 728 (W): C 174.989 174.989 174.832 0.157 RESID 728 (W): CA 56.712 56.712 55.966 0.746 RESID 728 (W): CB 33.343 33.343 32.351 0.992 RESID 728 (W): H 8.050 8.050 7.662 0.388 RESID 729 (I): N 121.706 121.706 119.639 2.067 RESID 729 (I): HA 5.512 5.512 5.365 0.147 RESID 729 (I): C 175.265 175.265 174.096 1.169 RESID 729 (I): CA 58.794 58.794 60.455 -1.661 RESID 729 (I): CB 41.091 41.091 41.469 -0.378 RESID 729 (I): H 9.298 9.298 9.216 0.082 RESID 730 (H): N 121.063 121.063 126.831 -5.768 RESID 730 (H): HA 5.151 5.151 5.022 0.129 RESID 730 (H): C 173.774 173.774 174.649 -0.875 RESID 730 (H): CA 56.519 56.519 55.837 0.682 RESID 730 (H): CB 32.509 32.509 33.882 -1.373 RESID 730 (H): H 9.024 9.024 8.551 0.473 RESID 731 (I): N 112.363 112.363 119.954 -7.591 RESID 731 (I): HA 4.896 4.896 3.972 0.924 RESID 731 (I): CA 62.302 62.302 62.859 -0.557 RESID 731 (I): CB 39.387 39.387 38.175 1.212 RESID 731 (I): H 9.425 9.425 8.212 1.213 RESID 732 (T): N 117.292 117.292 113.113 4.179 RESID 732 (T): HA 4.679 4.679 4.448 0.231 RESID 732 (T): C 173.467 173.467 173.748 -0.281 RESID 732 (T): CA 59.795 59.795 60.660 -0.865 RESID 732 (T): CB 69.896 69.896 71.277 -1.381 RESID 732 (T): H 8.421 8.421 6.785 1.636 RESID 733 (E): N 123.689 123.689 121.437 2.252 RESID 733 (E): HA 2.974 2.974 4.605 -1.631 RESID 733 (E): C 175.819 175.819 175.402 0.417 RESID 733 (E): CA 58.898 58.898 56.614 2.284 RESID 733 (E): CB 28.991 28.991 28.488 0.503 RESID 733 (E): H 8.615 8.615 8.793 -0.178 RESID 734 (A): N 117.705 117.705 121.579 -3.874 RESID 734 (A): HA 3.912 3.912 4.379 -0.467 RESID 734 (A): C 177.024 177.024 177.468 -0.444 RESID 734 (A): CA 53.262 53.262 52.966 0.296 RESID 734 (A): CB 19.797 19.797 20.089 -0.292 RESID 734 (A): H 7.654 7.654 7.930 -0.276 RESID 735 (K): N 119.239 119.239 118.746 0.493 RESID 735 (K): HA 4.091 4.091 4.168 -0.077 RESID 735 (K): C 172.048 172.048 173.480 -1.432 RESID 735 (K): CA 54.373 54.373 54.969 -0.597 RESID 735 (K): CB 33.343 33.343 33.880 -0.537 RESID 735 (K): H 7.214 7.214 7.230 -0.016 RESID 736 (K): N 123.194 123.194 120.845 2.349 RESID 736 (K): HA 4.737 4.737 4.128 0.609 RESID 736 (K): C 174.901 174.901 175.421 -0.520 RESID 736 (K): CA 54.703 54.703 56.748 -2.045 RESID 736 (K): CB 35.093 35.093 31.343 3.750 RESID 736 (K): H 7.850 7.850 7.661 0.189 RESID 737 (F): N 117.645 117.645 125.846 -8.201 RESID 737 (F): HA 4.926 4.926 4.753 0.173 RESID 737 (F): C 175.500 175.500 176.451 -0.951 RESID 737 (F): CA 56.913 56.913 57.661 -0.748 RESID 737 (F): CB 43.468 43.468 42.070 1.398 RESID 737 (F): H 9.079 9.079 8.317 0.762 RESID 738 (D): N 119.264 119.264 119.117 0.147 RESID 738 (D): HA 4.717 4.717 4.666 0.051 RESID 738 (D): C 176.014 176.014 175.810 0.204 RESID 738 (D): CA 55.645 55.645 55.475 0.170 RESID 738 (D): CB 41.720 41.720 42.749 -1.029 RESID 738 (D): H 9.332 9.332 9.127 0.205 RESID 739 (S): N 108.541 108.541 111.929 -3.388 RESID 739 (S): HA 4.649 4.649 4.750 -0.101 RESID 739 (S): C 173.719 173.719 174.122 -0.403 RESID 739 (S): CA 57.148 57.148 56.993 0.155 RESID 739 (S): CB 66.475 66.475 66.756 -0.281 RESID 739 (S): H 7.379 7.379 7.647 -0.268 RESID 740 (L): N 122.926 122.926 124.383 -1.457 RESID 740 (L): HA 3.756 3.756 3.853 -0.097 RESID 740 (L): C 177.267 177.267 177.553 -0.286 RESID 740 (L): CA 57.834 57.834 58.082 -0.248 RESID 740 (L): CB 40.583 40.583 41.586 -1.002 RESID 740 (L): H 8.939 8.939 8.461 0.477 RESID 741 (L): N 116.722 116.722 117.156 -0.434 RESID 741 (L): HA 3.775 3.775 3.799 -0.024 RESID 741 (L): C 177.528 177.528 178.331 -0.803 RESID 741 (L): CA 58.139 58.139 57.953 0.186 RESID 741 (L): CB 41.677 41.677 41.296 0.381 RESID 741 (L): H 7.814 7.814 7.814 -0.000 RESID 742 (E): N 116.747 116.747 119.318 -2.571 RESID 742 (E): HA 3.867 3.867 3.933 -0.066 RESID 742 (E): C 178.282 178.282 178.531 -0.249 RESID 742 (E): CA 59.139 59.139 58.936 0.203 RESID 742 (E): CB 30.433 30.433 29.486 0.947 RESID 742 (E): H 7.541 7.541 7.488 0.053 RESID 743 (L): N 122.157 122.157 121.084 1.073 RESID 743 (L): HA 1.963 1.963 2.713 -0.750 RESID 743 (L): C 177.315 177.315 178.122 -0.807 RESID 743 (L): CA 58.739 58.739 57.751 0.988 RESID 743 (L): CB 41.715 41.715 41.762 -0.047 RESID 743 (L): H 7.076 7.076 7.110 -0.034 RESID 744 (V): N 119.754 119.754 118.001 1.753 RESID 744 (V): HA 2.790 2.790 3.411 -0.621 RESID 744 (V): C 177.621 177.621 178.323 -0.702 RESID 744 (V): CA 66.844 66.844 65.545 1.299 RESID 744 (V): CB 30.965 30.965 30.099 0.866 RESID 744 (V): H 8.116 8.116 7.705 0.411 RESID 745 (E): N 116.169 116.169 119.759 -3.590 RESID 745 (E): HA 3.715 3.715 3.861 -0.146 RESID 745 (E): C 179.560 179.560 179.074 0.486 RESID 745 (E): CA 59.322 59.322 59.795 -0.473 RESID 745 (E): CB 29.086 29.086 29.378 -0.292 RESID 745 (E): H 8.168 8.168 7.605 0.563 RESID 746 (Y): N 120.022 120.022 120.204 -0.182 RESID 746 (Y): HA 4.093 4.093 4.072 0.021 RESID 746 (Y): C 180.010 180.010 178.015 1.995 RESID 746 (Y): CA 62.594 62.594 61.798 0.796 RESID 746 (Y): CB 38.828 38.828 38.508 0.320 RESID 746 (Y): H 7.774 7.774 7.662 0.112 RESID 747 (Y): N 118.480 118.480 117.439 1.041 RESID 747 (Y): HA 5.055 5.055 4.866 0.189 RESID 747 (Y): C 175.796 175.796 178.680 -2.884 RESID 747 (Y): CA 61.137 61.137 60.319 0.818 RESID 747 (Y): CB 36.930 36.930 37.827 -0.897 RESID 747 (Y): H 7.782 7.782 7.697 0.085 RESID 748 (Q): N 118.696 118.696 117.935 0.761 RESID 748 (Q): HA 4.389 4.389 3.859 0.530 RESID 748 (Q): C 177.777 177.777 176.579 1.198 RESID 748 (Q): CA 57.717 57.717 59.133 -1.416 RESID 748 (Q): CB 28.520 28.520 28.699 -0.179 RESID 748 (Q): H 7.838 7.838 8.259 -0.421 RESID 749 (C): N 111.118 111.118 113.279 -2.161 RESID 749 (C): HA 4.602 4.602 4.419 0.183 RESID 749 (C): C 172.887 172.887 174.730 -1.843 RESID 749 (C): CA 57.434 57.434 59.133 -1.698 RESID 749 (C): CB 29.266 29.266 29.629 -0.363 RESID 749 (C): H 7.145 7.145 7.761 -0.616 RESID 750 (H): N 120.227 120.227 120.561 -0.334 RESID 750 (H): HA 4.332 4.332 4.655 -0.323 RESID 750 (H): C 171.842 171.842 174.191 -2.349 RESID 750 (H): CA 55.077 55.077 55.140 -0.063 RESID 750 (H): CB 29.376 29.376 31.695 -2.319 RESID 750 (H): H 7.470 7.470 7.921 -0.451 RESID 751 (S): N 113.120 113.120 120.761 -7.641 RESID 751 (S): HA 3.782 3.782 4.343 -0.561 RESID 751 (S): C 176.653 176.653 175.305 1.348 RESID 751 (S): CA 57.812 57.812 59.231 -1.419 RESID 751 (S): CB 62.783 62.783 63.779 -0.996 RESID 751 (S): H 8.404 8.404 9.012 -0.608 RESID 752 (L): N 127.293 127.293 121.899 5.394 RESID 752 (L): HA 4.069 4.069 4.531 -0.462 RESID 752 (L): C 177.524 177.524 177.830 -0.306 RESID 752 (L): CA 57.396 57.396 55.097 2.299 RESID 752 (L): CB 42.487 42.487 40.542 1.945 RESID 752 (L): H 8.553 8.553 8.296 0.257 RESID 753 (K): N 122.249 122.249 119.064 3.185 RESID 753 (K): HA 4.328 4.328 4.299 0.029 RESID 753 (K): C 176.426 176.426 178.202 -1.776 RESID 753 (K): CA 57.554 57.554 58.524 -0.970 RESID 753 (K): CB 32.174 32.174 31.475 0.699 RESID 753 (K): H 8.303 8.303 8.358 -0.055 RESID 754 (E): N 115.401 115.401 119.413 -4.012 RESID 754 (E): HA 4.085 4.085 4.109 -0.024 RESID 754 (E): C 176.838 176.838 178.079 -1.241 RESID 754 (E): CA 58.097 58.097 58.963 -0.866 RESID 754 (E): CB 29.500 29.500 29.543 -0.043 RESID 754 (E): H 7.188 7.188 8.222 -1.034 RESID 755 (S): N 113.852 113.852 113.217 0.635 RESID 755 (S): HA 4.402 4.402 4.506 -0.104 RESID 755 (S): C 172.067 172.067 174.675 -2.608 RESID 755 (S): CA 59.448 59.448 59.543 -0.095 RESID 755 (S): CB 65.680 65.680 64.729 0.951 RESID 755 (S): H 7.838 7.838 7.817 0.021 RESID 756 (F): N 121.742 121.742 122.519 -0.777 RESID 756 (F): HA 4.570 4.570 4.790 -0.220 RESID 756 (F): C 174.941 174.941 175.537 -0.596 RESID 756 (F): CA 56.748 56.748 55.705 1.043 RESID 756 (F): CB 40.281 40.281 38.947 1.334 RESID 756 (F): H 8.223 8.223 8.941 -0.718 RESID 757 (K): N 122.713 122.713 124.533 -1.820 RESID 757 (K): HA 4.071 4.071 4.056 0.015 RESID 757 (K): C 176.793 176.793 176.664 0.129 RESID 757 (K): CA 59.157 59.157 58.911 0.246 RESID 757 (K): CB 32.333 32.333 32.513 -0.180 RESID 757 (K): H 8.388 8.388 8.502 -0.114 RESID 758 (Q): N 114.972 114.972 115.449 -0.477 RESID 758 (Q): HA 4.161 4.161 4.382 -0.221 RESID 758 (Q): C 175.591 175.591 175.635 -0.044 RESID 758 (Q): CA 56.469 56.469 55.644 0.825 RESID 758 (Q): CB 27.987 27.987 28.497 -0.510 RESID 758 (Q): H 8.662 8.662 8.174 0.488 RESID 759 (L): N 124.472 124.472 121.518 2.954 RESID 759 (L): HA 3.679 3.679 4.758 -1.079 RESID 759 (L): C 173.228 173.228 174.759 -1.531 RESID 759 (L): CA 52.325 52.325 55.360 -3.035 RESID 759 (L): CB 41.512 41.512 44.285 -2.773 RESID 759 (L): H 7.884 7.884 7.716 0.168 RESID 760 (D): N 119.321 119.321 125.174 -5.853 RESID 760 (D): HA 4.485 4.485 4.815 -0.330 RESID 760 (D): C 173.467 173.467 175.028 -1.561 RESID 760 (D): CA 52.125 52.125 54.308 -2.183 RESID 760 (D): CB 39.028 39.028 40.373 -1.345 RESID 760 (D): H 6.594 6.594 8.429 -1.835 RESID 761 (T): N 117.213 117.213 116.009 1.204 RESID 761 (T): HA 4.643 4.643 4.309 0.334 RESID 761 (T): C 172.158 172.158 173.231 -1.073 RESID 761 (T): CA 60.197 60.197 60.097 0.100 RESID 761 (T): CB 69.046 69.046 69.350 -0.304 RESID 761 (T): H 7.637 7.637 7.459 0.178 RESID 762 (T): N 114.193 114.193 116.358 -2.165 RESID 762 (T): HA 4.569 4.569 4.381 0.188 RESID 762 (T): C 175.698 175.698 174.190 1.508 RESID 762 (T): CA 60.808 60.808 59.756 1.052 RESID 762 (T): CB 70.636 70.636 70.900 -0.264 RESID 762 (T): H 7.284 7.284 8.202 -0.918 RESID 763 (L): N 117.473 117.473 122.725 -5.252 RESID 763 (L): HA 3.463 3.463 3.788 -0.325 RESID 763 (L): C 174.348 174.348 176.738 -2.390 RESID 763 (L): CA 53.982 53.982 55.403 -1.421 RESID 763 (L): CB 35.683 35.683 38.959 -3.276 RESID 763 (L): H 8.093 8.093 8.304 -0.211 RESID 764 (K): N 127.491 127.491 122.233 5.258 RESID 764 (K): HA 3.958 3.958 3.875 0.083 RESID 764 (K): C 176.734 176.734 175.921 0.813 RESID 764 (K): CA 59.696 59.696 58.525 1.171 RESID 764 (K): CB 35.167 35.167 33.209 1.958 RESID 764 (K): H 7.118 7.118 8.038 -0.920 RESID 765 (Y): N 115.804 115.804 114.840 0.964 RESID 765 (Y): HA 5.464 5.464 4.998 0.466 RESID 765 (Y): C 172.048 172.048 172.797 -0.749 RESID 765 (Y): CA 52.519 52.519 55.450 -2.931 RESID 765 (Y): CB 40.376 40.376 39.204 1.172 RESID 765 (Y): H 7.848 7.848 7.508 0.340 RESID 766 (P): HA 3.626 3.626 3.992 -0.366 RESID 766 (P): C 180.469 180.469 176.639 3.830 RESID 767 (Y): N 122.791 122.791 115.857 6.934 RESID 767 (Y): HA 3.784 3.784 4.337 -0.553 RESID 767 (Y): C 174.575 174.575 175.132 -0.557 RESID 767 (Y): CA 60.986 60.986 57.962 3.024 RESID 767 (Y): CB 37.626 37.626 37.253 0.373 RESID 767 (Y): H 8.306 8.306 8.179 0.127 RESID 768 (K): N 118.817 118.817 120.115 -1.298 RESID 768 (K): HA 3.903 3.903 4.167 -0.264 RESID 768 (K): C 176.259 176.259 176.597 -0.338 RESID 768 (K): CA 56.595 56.595 56.496 0.099 RESID 768 (K): CB 32.605 32.605 33.248 -0.643 RESID 768 (K): H 6.785 6.785 7.951 -1.166 RESID 769 (S): N 114.539 114.539 112.390 2.149 RESID 769 (S): HA 4.317 4.317 4.512 -0.195 RESID 769 (S): C 174.092 174.092 173.488 0.604 RESID 769 (S): CA 58.647 58.647 58.025 0.622 RESID 769 (S): CB 63.883 63.883 64.876 -0.993 RESID 769 (S): H 7.765 7.765 8.197 -0.432 RESID 770 (R): N 122.458 122.458 122.322 0.136 RESID 770 (R): HA 4.322 4.322 4.291 0.031 RESID 770 (R): C 175.130 175.130 174.530 0.600 RESID 770 (R): CA 55.664 55.664 57.095 -1.431 RESID 770 (R): CB 30.880 30.880 30.224 0.656 RESID 770 (R): H 8.082 8.082 8.368 -0.286 N HA C CA CB H RESID 662 (P): ----- -0.249 0.829 0.592 -0.699 ----- RESID 663 (S): 2.095 -0.121 0.176 -1.130 0.523 -0.056 RESID 664 (R): 1.938 -0.266 0.621 -0.578 0.474 -0.010 RESID 665 (E): 1.806 -0.164 0.038 0.446 0.079 0.078 RESID 666 (I): 3.903 -0.073 -0.946 -1.199 1.398 0.518 RESID 667 (D): -1.626 0.026 0.752 -0.799 1.152 -0.500 RESID 668 (Y): 4.583 0.097 -1.458 -0.140 -1.001 1.288 RESID 669 (T): -3.487 0.228 -0.287 0.091 1.039 0.107 RESID 670 (A): -1.391 -0.078 0.119 -0.540 0.610 -0.028 RESID 671 (Y): 0.057 0.007 1.186 0.513 -0.432 0.137 RESID 672 (P): ----- -0.054 -2.041 0.076 -0.667 ----- RESID 673 (W): -3.475 -0.226 1.091 -1.864 3.088 -1.008 RESID 674 (F): 1.560 0.272 0.684 2.434 -1.756 0.107 RESID 675 (A): 2.247 -0.036 0.020 -0.156 1.613 0.599 RESID 676 (G): ----- ----- 1.341 1.974 ----- ----- RESID 677 (N): 2.043 0.119 0.222 -0.441 -0.803 0.149 RESID 678 (M): 1.239 -0.474 0.555 1.848 -0.206 -0.621 RESID 679 (E): 2.808 -0.013 0.706 -1.100 0.132 0.040 RESID 680 (R): 2.146 -0.671 -0.962 1.104 -0.362 0.408 RESID 681 (Q): 0.333 -0.033 -0.072 0.229 -0.093 0.399 RESID 682 (Q): 0.201 -0.047 -0.326 -0.216 -0.368 -0.514 RESID 683 (T): -0.780 -0.233 ----- -0.025 -0.971 -0.255 RESID 684 (D): 2.425 -0.236 0.713 0.686 -1.462 0.314 RESID 685 (N): -0.887 -0.240 -0.530 0.657 -0.186 -0.123 RESID 686 (L): 1.213 -0.077 1.239 0.027 0.789 0.234 RESID 687 (L): -0.969 -0.724 1.497 2.796 1.675 0.599 RESID 688 (K): -1.081 -0.463 0.365 1.683 -0.171 0.175 RESID 689 (S): -1.803 -0.324 1.084 1.041 -0.137 -0.428 RESID 690 (H): -0.620 -0.177 -0.401 -0.168 -0.329 0.190 RESID 691 (A): -3.215 -0.244 2.325 0.381 -0.091 -0.265 RESID 692 (S): 1.120 -0.464 -0.474 0.725 0.479 0.457 RESID 693 (G): -0.482 ----- 0.509 -0.329 ----- 0.564 RESID 694 (T): -0.395 0.652 -0.659 -1.082 -0.688 0.497 RESID 695 (Y): 0.576 0.457 -1.477 0.213 2.466 0.389 RESID 696 (L): 0.159 -0.085 -0.305 -0.341 -0.126 0.630 RESID 697 (I): 2.595 0.236 -1.135 0.620 -1.476 1.125 RESID 698 (R): -1.213 0.185 -0.458 -1.125 -0.437 0.136 RESID 699 (E): 3.073 0.448 0.601 -0.390 -0.049 0.016 RESID 700 (R): 0.771 -0.123 ----- ----- ----- 0.351 RESID 701 (P): ----- -0.105 1.022 0.400 0.422 ----- RESID 702 (A): -6.639 -0.130 1.069 0.290 -1.269 0.568 RESID 703 (E): -2.352 -0.039 0.475 ----- ----- -0.893 RESID 704 (A): -0.362 -0.331 2.991 ----- ----- 0.643 RESID 705 (E): ----- -0.194 -0.119 ----- ----- -0.832 RESID 706 (R): 0.970 0.100 0.745 ----- ----- -0.190 RESID 707 (F): -3.328 0.751 0.942 ----- ----- 0.962 RESID 708 (A): -3.866 -0.052 0.801 0.266 -1.174 -0.269 RESID 709 (I): -0.624 -0.054 -0.236 0.181 0.198 0.289 RESID 710 (S): 2.178 0.525 -1.103 0.390 1.395 0.991 RESID 711 (I): -4.706 0.219 -0.359 -1.385 -0.067 0.764 RESID 712 (K): 3.907 -0.371 0.146 -0.259 -0.946 0.189 RESID 713 (F): 4.367 0.182 0.050 0.038 -1.804 0.521 RESID 714 (N): 4.228 -0.331 -0.116 0.911 -1.637 0.110 RESID 715 (D): 3.787 0.416 0.035 -0.654 0.002 0.099 RESID 716 (E): 2.437 -0.029 -0.576 0.155 -0.066 0.235 RESID 717 (V): -3.579 -0.045 -0.654 -0.443 0.121 -0.148 RESID 718 (K): -0.378 -0.133 -0.587 -1.980 -1.367 0.111 RESID 719 (H): -1.240 0.462 0.971 -0.040 2.416 -0.283 RESID 720 (I): 1.422 -0.183 0.393 -0.885 1.736 1.699 RESID 721 (K): -0.141 -0.373 -1.321 2.098 0.028 0.122 RESID 722 (V): -3.031 0.180 -0.684 -1.395 -2.244 -0.403 RESID 723 (V): 3.344 -0.124 -0.851 0.547 0.022 0.531 RESID 724 (E): -2.598 0.332 -0.249 -0.867 1.892 0.292 RESID 725 (K): 0.906 0.178 -2.059 -0.511 1.693 0.248 RESID 726 (D): 8.442 -0.186 -2.282 -1.646 -1.756 0.787 RESID 727 (N): -3.331 -0.537 0.418 1.986 -1.792 -0.217 RESID 728 (W): 1.238 0.022 0.157 0.746 0.992 0.388 RESID 729 (I): 2.067 0.147 1.169 -1.661 -0.378 0.082 RESID 730 (H): -5.768 0.129 -0.875 0.682 -1.373 0.473 RESID 731 (I): -7.591 0.924 ----- -0.557 1.212 1.213 RESID 732 (T): 4.179 0.231 -0.281 -0.865 -1.381 1.636 RESID 733 (E): 2.252 -1.631 0.417 2.284 0.503 -0.178 RESID 734 (A): -3.874 -0.467 -0.444 0.296 -0.292 -0.276 RESID 735 (K): 0.493 -0.077 -1.432 -0.597 -0.537 -0.016 RESID 736 (K): 2.349 0.609 -0.520 -2.045 3.750 0.189 RESID 737 (F): -8.201 0.173 -0.951 -0.748 1.398 0.762 RESID 738 (D): 0.147 0.051 0.204 0.170 -1.029 0.205 RESID 739 (S): -3.388 -0.101 -0.403 0.155 -0.281 -0.268 RESID 740 (L): -1.457 -0.097 -0.286 -0.248 -1.002 0.477 RESID 741 (L): -0.434 -0.024 -0.803 0.186 0.381 -0.000 RESID 742 (E): -2.571 -0.066 -0.249 0.203 0.947 0.053 RESID 743 (L): 1.073 -0.750 -0.807 0.988 -0.047 -0.034 RESID 744 (V): 1.753 -0.621 -0.702 1.299 0.866 0.411 RESID 745 (E): -3.590 -0.146 0.486 -0.473 -0.292 0.563 RESID 746 (Y): -0.182 0.021 1.995 0.796 0.320 0.112 RESID 747 (Y): 1.041 0.189 -2.884 0.818 -0.897 0.085 RESID 748 (Q): 0.761 0.530 1.198 -1.416 -0.179 -0.421 RESID 749 (C): -2.161 0.183 -1.843 -1.698 -0.363 -0.616 RESID 750 (H): -0.334 -0.323 -2.349 -0.063 -2.319 -0.451 RESID 751 (S): -7.641 -0.561 1.348 -1.419 -0.996 -0.608 RESID 752 (L): 5.394 -0.462 -0.306 2.299 1.945 0.257 RESID 753 (K): 3.185 0.029 -1.776 -0.970 0.699 -0.055 RESID 754 (E): -4.012 -0.024 -1.241 -0.866 -0.043 -1.034 RESID 755 (S): 0.635 -0.104 -2.608 -0.095 0.951 0.021 RESID 756 (F): -0.777 -0.220 -0.596 1.043 1.334 -0.718 RESID 757 (K): -1.820 0.015 0.129 0.246 -0.180 -0.114 RESID 758 (Q): -0.477 -0.221 -0.044 0.825 -0.510 0.488 RESID 759 (L): 2.954 -1.079 -1.531 -3.035 -2.773 0.168 RESID 760 (D): -5.853 -0.330 -1.561 -2.183 -1.345 -1.835 RESID 761 (T): 1.204 0.334 -1.073 0.100 -0.304 0.178 RESID 762 (T): -2.165 0.188 1.508 1.052 -0.264 -0.918 RESID 763 (L): -5.252 -0.325 -2.390 -1.421 -3.276 -0.211 RESID 764 (K): 5.258 0.083 0.813 1.171 1.958 -0.920 RESID 765 (Y): 0.964 0.466 -0.749 -2.931 1.172 0.340 RESID 766 (P): ----- -0.366 3.830 ----- ----- ----- RESID 767 (Y): 6.934 -0.553 -0.557 3.024 0.373 0.127 RESID 768 (K): -1.298 -0.264 -0.338 0.099 -0.643 -1.166 RESID 769 (S): 2.149 -0.195 0.604 0.622 -0.993 -0.432 RESID 770 (R): 0.136 0.031 0.600 -1.431 0.656 -0.286 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 104 Average Difference: 0.043 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 112 Average Difference: 0.068 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 106 Average Difference: 0.105 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 103 Average Difference: 0.031 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 101 Average Difference: 0.047 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 105 Average Difference: -0.086 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.108 1.438 RESID 660 (R): HA 4.576 4.576 4.201 0.375 RESID 660 (R): CA 53.850 53.850 55.855 -2.005 RESID 660 (R): CB 30.347 30.347 29.458 0.889 RESID 660 (R): H 8.258 8.258 8.413 -0.155 RESID 662 (P): HA 4.356 4.356 4.373 -0.017 RESID 662 (P): C 177.047 177.047 176.552 0.495 RESID 662 (P): CA 63.221 63.221 63.634 -0.413 RESID 662 (P): CB 31.975 31.975 32.067 -0.092 RESID 663 (S): N 116.108 116.108 119.414 -3.306 RESID 663 (S): HA 4.335 4.335 4.618 -0.283 RESID 663 (S): C 174.708 174.708 174.311 0.397 RESID 663 (S): CA 58.639 58.639 57.973 0.666 RESID 663 (S): CB 63.849 63.849 63.815 0.034 RESID 663 (S): H 8.385 8.385 8.512 -0.127 RESID 664 (R): N 122.132 122.132 123.348 -1.216 RESID 664 (R): HA 4.319 4.319 4.018 0.301 RESID 664 (R): C 175.951 175.951 174.324 1.627 RESID 664 (R): CA 55.931 55.931 57.053 -1.122 RESID 664 (R): CB 30.832 30.832 28.356 2.476 RESID 664 (R): H 8.347 8.347 8.951 -0.604 RESID 665 (E): N 122.268 122.268 115.168 7.100 RESID 665 (E): HA 4.262 4.262 4.437 -0.175 RESID 665 (E): C 175.809 175.809 174.338 1.471 RESID 665 (E): CA 56.170 56.170 55.551 0.619 RESID 665 (E): CB 29.908 29.908 31.697 -1.789 RESID 665 (E): H 8.336 8.336 7.700 0.636 RESID 666 (I): N 123.984 123.984 121.720 2.264 RESID 666 (I): HA 3.780 3.780 4.056 -0.276 RESID 666 (I): C 174.325 174.325 176.094 -1.769 RESID 666 (I): CA 60.809 60.809 60.250 0.559 RESID 666 (I): CB 39.233 39.233 38.726 0.507 RESID 666 (I): H 7.920 7.920 8.177 -0.257 RESID 667 (D): N 124.228 124.228 127.234 -3.006 RESID 667 (D): HA 4.568 4.568 4.441 0.127 RESID 667 (D): C 177.001 177.001 176.339 0.662 RESID 667 (D): CA 51.991 51.991 54.189 -2.198 RESID 667 (D): CB 40.310 40.310 39.443 0.867 RESID 667 (D): H 8.072 8.072 8.655 -0.583 RESID 668 (Y): N 125.329 125.329 121.712 3.617 RESID 668 (Y): HA 4.128 4.128 4.306 -0.178 RESID 668 (Y): C 175.901 175.901 177.156 -1.255 RESID 668 (Y): CA 60.557 60.557 59.320 1.237 RESID 668 (Y): CB 36.166 36.166 37.325 -1.159 RESID 668 (Y): H 8.493 8.493 8.170 0.323 RESID 669 (T): N 108.533 108.533 113.521 -4.988 RESID 669 (T): HA 4.082 4.082 4.333 -0.251 RESID 669 (T): C 175.170 175.170 175.608 -0.438 RESID 669 (T): CA 64.701 64.701 64.650 0.051 RESID 669 (T): CB 68.924 68.924 68.226 0.698 RESID 669 (T): H 7.948 7.948 7.912 0.036 RESID 670 (A): N 121.252 121.252 123.684 -2.432 RESID 670 (A): HA 4.023 4.023 4.043 -0.020 RESID 670 (A): C 177.747 177.747 177.412 0.335 RESID 670 (A): CA 52.499 52.499 53.301 -0.802 RESID 670 (A): CB 19.227 19.227 18.652 0.575 RESID 670 (A): H 7.366 7.366 7.834 -0.468 RESID 671 (Y): N 117.895 117.895 117.479 0.416 RESID 671 (Y): HA 4.252 4.252 4.287 -0.035 RESID 671 (Y): C 176.545 176.545 174.749 1.796 RESID 671 (Y): CA 56.472 56.472 55.150 1.322 RESID 671 (Y): CB 36.559 36.559 37.042 -0.483 RESID 671 (Y): H 7.490 7.490 7.365 0.125 RESID 672 (P): HA 4.300 4.300 4.413 -0.113 RESID 672 (P): C 173.638 173.638 175.925 -2.287 RESID 672 (P): CA 63.751 63.751 63.678 0.073 RESID 672 (P): CB 31.244 31.244 32.085 -0.841 RESID 673 (W): N 109.940 109.940 113.491 -3.551 RESID 673 (W): HA 4.706 4.706 5.140 -0.434 RESID 673 (W): C 175.471 175.471 174.405 1.066 RESID 673 (W): CA 52.850 52.850 54.669 -1.819 RESID 673 (W): CB 32.436 32.436 29.056 3.380 RESID 673 (W): H 6.184 6.184 7.238 -1.054 RESID 674 (F): N 123.228 123.228 122.434 0.794 RESID 674 (F): HA 5.101 5.101 5.158 -0.057 RESID 674 (F): C 174.684 174.684 173.853 0.831 RESID 674 (F): CA 59.566 59.566 56.602 2.964 RESID 674 (F): CB 39.968 39.968 42.036 -2.068 RESID 674 (F): H 7.585 7.585 7.604 -0.019 RESID 675 (A): N 130.573 130.573 125.111 5.462 RESID 675 (A): HA 4.842 4.842 4.622 0.220 RESID 675 (A): C 177.161 177.161 177.014 0.147 RESID 675 (A): CA 51.168 51.168 50.645 0.523 RESID 675 (A): CB 21.968 21.968 19.247 2.721 RESID 675 (A): H 9.004 9.004 7.805 1.199 RESID 676 (G): C 174.000 174.000 173.137 0.863 RESID 676 (G): CA 46.490 46.490 45.254 1.236 RESID 677 (N): N 124.182 124.182 120.643 3.539 RESID 677 (N): HA 5.006 5.006 5.143 -0.137 RESID 677 (N): C 174.916 174.916 174.883 0.033 RESID 677 (N): CA 52.605 52.605 52.376 0.229 RESID 677 (N): CB 37.065 37.065 38.010 -0.945 RESID 677 (N): H 8.657 8.657 8.475 0.182 RESID 678 (M): N 122.806 122.806 121.244 1.562 RESID 678 (M): HA 4.173 4.173 4.646 -0.473 RESID 678 (M): C 175.317 175.317 175.599 -0.282 RESID 678 (M): CA 56.274 56.274 54.527 1.747 RESID 678 (M): CB 35.581 35.581 35.230 0.351 RESID 678 (M): H 7.158 7.158 8.085 -0.927 RESID 679 (E): N 124.655 124.655 120.602 4.053 RESID 679 (E): HA 4.201 4.201 4.509 -0.308 RESID 679 (E): C 178.105 178.105 177.404 0.701 RESID 679 (E): CA 56.016 56.016 55.660 0.356 RESID 679 (E): CB 30.890 30.890 31.098 -0.207 RESID 679 (E): H 8.687 8.687 8.513 0.174 RESID 680 (R): N 125.764 125.764 122.434 3.330 RESID 680 (R): HA 3.280 3.280 3.919 -0.639 RESID 680 (R): C 177.559 177.559 178.374 -0.815 RESID 680 (R): CA 61.054 61.054 59.971 1.083 RESID 680 (R): CB 29.868 29.868 30.097 -0.229 RESID 680 (R): H 9.191 9.191 8.783 0.408 RESID 681 (Q): N 118.109 118.109 119.353 -1.244 RESID 681 (Q): HA 3.993 3.993 4.069 -0.076 RESID 681 (Q): C 178.252 178.252 178.402 -0.150 RESID 681 (Q): CA 59.599 59.599 59.447 0.152 RESID 681 (Q): CB 27.765 27.765 28.097 -0.332 RESID 681 (Q): H 9.085 9.085 8.565 0.520 RESID 682 (Q): N 118.128 118.128 117.389 0.739 RESID 682 (Q): HA 4.051 4.051 4.074 -0.023 RESID 682 (Q): C 178.328 178.328 178.695 -0.367 RESID 682 (Q): CA 58.765 58.765 59.180 -0.415 RESID 682 (Q): CB 28.232 28.232 28.478 -0.246 RESID 682 (Q): H 7.287 7.287 8.548 -1.261 RESID 683 (T): N 116.436 116.436 116.746 -0.310 RESID 683 (T): HA 3.641 3.641 3.878 -0.237 RESID 683 (T): CA 67.504 67.504 67.642 -0.138 RESID 683 (T): CB 67.667 67.667 68.464 -0.797 RESID 683 (T): H 7.813 7.813 7.867 -0.054 RESID 684 (D): N 123.084 123.084 121.439 1.645 RESID 684 (D): HA 4.228 4.228 4.441 -0.213 RESID 684 (D): C 178.426 178.426 177.709 0.717 RESID 684 (D): CA 58.020 58.020 57.288 0.732 RESID 684 (D): CB 39.826 39.826 40.930 -1.104 RESID 684 (D): H 8.384 8.384 8.144 0.240 RESID 685 (N): N 116.068 116.068 117.088 -1.020 RESID 685 (N): HA 4.319 4.319 4.540 -0.221 RESID 685 (N): C 177.207 177.207 177.559 -0.352 RESID 685 (N): CA 55.747 55.747 55.139 0.608 RESID 685 (N): CB 38.197 38.197 38.431 -0.235 RESID 685 (N): H 7.667 7.667 7.779 -0.112 RESID 686 (L): N 120.906 120.906 120.594 0.312 RESID 686 (L): HA 4.169 4.169 4.332 -0.163 RESID 686 (L): C 179.394 179.394 178.298 1.096 RESID 686 (L): CA 57.821 57.821 57.610 0.211 RESID 686 (L): CB 42.692 42.692 42.294 0.398 RESID 686 (L): H 7.993 7.993 7.902 0.091 RESID 687 (L): N 114.941 114.941 117.447 -2.506 RESID 687 (L): HA 4.051 4.051 4.653 -0.602 RESID 687 (L): C 178.742 178.742 177.705 1.037 RESID 687 (L): CA 56.437 56.437 54.347 2.090 RESID 687 (L): CB 42.842 42.842 40.454 2.388 RESID 687 (L): H 8.166 8.166 8.156 0.010 RESID 688 (K): N 118.446 118.446 118.192 0.254 RESID 688 (K): HA 3.713 3.713 4.185 -0.472 RESID 688 (K): C 177.260 177.260 177.572 -0.312 RESID 688 (K): CA 60.478 60.478 58.562 1.916 RESID 688 (K): CB 32.084 32.084 32.047 0.037 RESID 688 (K): H 7.635 7.635 7.452 0.183 RESID 689 (S): N 111.039 111.039 112.605 -1.566 RESID 689 (S): HA 4.417 4.417 4.565 -0.148 RESID 689 (S): C 174.495 174.495 174.670 -0.175 RESID 689 (S): CA 58.387 58.387 58.494 -0.107 RESID 689 (S): CB 63.281 63.281 64.036 -0.755 RESID 689 (S): H 7.709 7.709 8.034 -0.325 RESID 690 (H): N 120.253 120.253 121.491 -1.238 RESID 690 (H): HA 4.576 4.576 4.406 0.170 RESID 690 (H): C 173.913 173.913 174.426 -0.513 RESID 690 (H): CA 56.076 56.076 57.522 -1.446 RESID 690 (H): CB 31.853 31.853 30.605 1.248 RESID 690 (H): H 7.647 7.647 8.005 -0.358 RESID 691 (A): N 120.403 120.403 123.639 -3.236 RESID 691 (A): HA 4.278 4.278 4.692 -0.414 RESID 691 (A): C 179.503 179.503 176.475 3.028 RESID 691 (A): CA 51.718 51.718 51.069 0.648 RESID 691 (A): CB 20.269 20.269 21.073 -0.804 RESID 691 (A): H 8.452 8.452 8.729 -0.277 RESID 692 (S): N 117.464 117.464 115.244 2.220 RESID 692 (S): HA 4.047 4.047 4.764 -0.717 RESID 692 (S): C 175.307 175.307 176.171 -0.864 RESID 692 (S): CA 60.434 60.434 58.675 1.759 RESID 692 (S): CB 63.132 63.132 62.472 0.660 RESID 692 (S): H 9.002 9.002 8.502 0.500 RESID 693 (G): N 113.364 113.364 114.637 -1.273 RESID 693 (G): C 174.739 174.739 174.318 0.421 RESID 693 (G): CA 44.850 44.850 45.320 -0.470 RESID 693 (G): H 9.873 9.873 9.552 0.321 RESID 694 (T): N 120.932 120.932 121.331 -0.399 RESID 694 (T): HA 5.923 5.923 5.172 0.751 RESID 694 (T): C 173.253 173.253 173.907 -0.654 RESID 694 (T): CA 63.429 63.429 64.275 -0.846 RESID 694 (T): CB 68.091 68.091 68.746 -0.655 RESID 694 (T): H 8.240 8.240 7.580 0.660 RESID 695 (Y): N 123.567 123.567 124.084 -0.517 RESID 695 (Y): HA 5.976 5.976 5.125 0.851 RESID 695 (Y): C 171.737 171.737 173.366 -1.629 RESID 695 (Y): CA 55.235 55.235 55.182 0.053 RESID 695 (Y): CB 44.289 44.289 40.882 3.407 RESID 695 (Y): H 8.765 8.765 8.039 0.726 RESID 696 (L): N 115.294 115.294 116.243 -0.949 RESID 696 (L): HA 5.103 5.103 5.424 -0.321 RESID 696 (L): C 174.368 174.368 174.729 -0.361 RESID 696 (L): CA 53.832 53.832 54.075 -0.242 RESID 696 (L): CB 46.294 46.294 46.231 0.063 RESID 696 (L): H 9.008 9.008 8.810 0.198 RESID 697 (I): N 122.087 122.087 118.565 3.522 RESID 697 (I): HA 5.293 5.293 4.789 0.504 RESID 697 (I): C 173.625 173.625 174.518 -0.893 RESID 697 (I): CA 59.806 59.806 60.722 -0.916 RESID 697 (I): CB 38.766 38.766 42.288 -3.522 RESID 697 (I): H 9.276 9.276 8.456 0.820 RESID 698 (R): N 123.307 123.307 123.413 -0.106 RESID 698 (R): HA 5.144 5.144 4.940 0.204 RESID 698 (R): C 173.789 173.789 174.399 -0.610 RESID 698 (R): CA 52.171 52.171 53.770 -1.599 RESID 698 (R): CB 33.426 33.426 34.095 -0.669 RESID 698 (R): H 9.032 9.032 8.865 0.167 RESID 699 (E): N 122.502 122.502 120.675 1.827 RESID 699 (E): HA 4.991 4.991 4.716 0.275 RESID 699 (E): C 175.788 175.788 174.464 1.324 RESID 699 (E): CA 54.839 54.839 55.004 -0.165 RESID 699 (E): CB 32.923 32.923 33.789 -0.866 RESID 699 (E): H 8.453 8.453 8.246 0.207 RESID 700 (R): N 125.039 125.039 123.851 1.188 RESID 700 (R): HA 4.654 4.654 4.806 -0.152 RESID 700 (R): H 8.844 8.844 7.785 1.059 RESID 701 (P): HA 4.215 4.215 4.443 -0.228 RESID 701 (P): C 176.485 176.485 175.072 1.413 RESID 701 (P): CA 64.030 64.030 63.199 0.831 RESID 701 (P): CB 31.450 31.450 32.402 -0.952 RESID 702 (A): N 120.718 120.718 125.700 -4.982 RESID 702 (A): HA 4.243 4.243 4.484 -0.241 RESID 702 (A): C 176.924 176.924 176.914 0.010 RESID 702 (A): CA 52.068 52.068 52.435 -0.367 RESID 702 (A): CB 19.427 19.427 20.192 -0.765 RESID 702 (A): H 8.217 8.217 7.895 0.322 RESID 703 (E): N 118.107 118.107 119.332 -1.225 RESID 703 (E): HA 4.305 4.305 4.412 -0.107 RESID 703 (E): C 176.308 176.308 176.820 -0.512 RESID 703 (E): H 7.638 7.638 9.020 -1.382 RESID 704 (A): N 122.161 122.161 121.975 0.186 RESID 704 (A): HA 4.135 4.135 4.409 -0.274 RESID 704 (A): C 178.439 178.439 175.973 2.466 RESID 704 (A): H 8.596 8.596 7.643 0.953 RESID 705 (E): HA 4.646 4.646 4.562 0.084 RESID 705 (E): C 175.340 175.340 175.488 -0.148 RESID 705 (E): H 7.642 7.642 8.373 -0.731 RESID 706 (R): N 122.871 122.871 122.308 0.563 RESID 706 (R): HA 4.640 4.640 4.503 0.137 RESID 706 (R): C 175.645 175.645 174.361 1.284 RESID 706 (R): H 8.163 8.163 8.760 -0.597 RESID 707 (F): N 113.719 113.719 119.944 -6.225 RESID 707 (F): HA 5.784 5.784 4.977 0.807 RESID 707 (F): C 174.536 174.536 173.960 0.576 RESID 707 (F): H 8.370 8.370 7.580 0.790 RESID 708 (A): N 119.650 119.650 125.181 -5.531 RESID 708 (A): HA 5.120 5.120 5.369 -0.249 RESID 708 (A): C 175.964 175.964 175.271 0.693 RESID 708 (A): CA 51.013 51.013 50.777 0.236 RESID 708 (A): CB 21.880 21.880 22.674 -0.794 RESID 708 (A): H 8.868 8.868 8.611 0.257 RESID 709 (I): N 121.077 121.077 123.342 -2.265 RESID 709 (I): HA 4.647 4.647 4.584 0.063 RESID 709 (I): C 175.049 175.049 175.038 0.011 RESID 709 (I): CA 60.499 60.499 60.382 0.117 RESID 709 (I): CB 39.996 39.996 39.318 0.678 RESID 709 (I): H 9.130 9.130 8.804 0.326 RESID 710 (S): N 125.122 125.122 122.964 2.158 RESID 710 (S): HA 5.454 5.454 5.380 0.074 RESID 710 (S): C 172.024 172.024 173.145 -1.121 RESID 710 (S): CA 57.614 57.614 56.916 0.698 RESID 710 (S): CB 64.989 64.989 64.700 0.289 RESID 710 (S): H 9.204 9.204 8.472 0.732 RESID 711 (I): N 121.512 121.512 124.567 -3.055 RESID 711 (I): HA 5.139 5.139 4.935 0.204 RESID 711 (I): C 173.093 173.093 173.108 -0.015 RESID 711 (I): CA 57.633 57.633 59.554 -1.921 RESID 711 (I): CB 42.823 42.823 43.073 -0.250 RESID 711 (I): H 8.825 8.825 8.713 0.112 RESID 712 (K): N 128.814 128.814 125.435 3.379 RESID 712 (K): HA 4.755 4.755 5.263 -0.508 RESID 712 (K): C 174.850 174.850 174.472 0.378 RESID 712 (K): CA 54.245 54.245 54.501 -0.256 RESID 712 (K): CB 33.334 33.334 34.124 -0.790 RESID 712 (K): H 8.863 8.863 8.668 0.195 RESID 713 (F): N 130.119 130.119 125.920 4.199 RESID 713 (F): HA 4.868 4.868 4.722 0.146 RESID 713 (F): C 174.223 174.223 173.575 0.648 RESID 713 (F): CA 58.149 58.149 57.562 0.587 RESID 713 (F): CB 41.602 41.602 43.610 -2.008 RESID 713 (F): H 9.373 9.373 8.640 0.733 RESID 714 (N): N 125.766 125.766 120.683 5.083 RESID 714 (N): HA 3.898 3.898 4.124 -0.226 RESID 714 (N): C 173.945 173.945 174.118 -0.173 RESID 714 (N): CA 55.006 55.006 53.851 1.155 RESID 714 (N): CB 35.962 35.962 37.893 -1.931 RESID 714 (N): H 8.364 8.364 8.246 0.118 RESID 715 (D): N 117.708 117.708 112.608 5.100 RESID 715 (D): HA 4.551 4.551 4.302 0.249 RESID 715 (D): C 174.766 174.766 175.268 -0.502 RESID 715 (D): CA 55.045 55.045 55.596 -0.551 RESID 715 (D): CB 40.577 40.577 39.698 0.879 RESID 715 (D): H 8.536 8.536 8.786 -0.250 RESID 716 (E): N 118.715 118.715 116.643 2.072 RESID 716 (E): HA 4.665 4.665 4.639 0.026 RESID 716 (E): C 173.786 173.786 174.532 -0.746 RESID 716 (E): CA 54.942 54.942 55.355 -0.412 RESID 716 (E): CB 34.163 34.163 34.350 -0.187 RESID 716 (E): H 7.873 7.873 7.632 0.241 RESID 717 (V): N 120.798 120.798 122.965 -2.167 RESID 717 (V): HA 4.373 4.373 4.421 -0.048 RESID 717 (V): C 175.325 175.325 175.295 0.030 RESID 717 (V): CA 61.939 61.939 61.934 0.005 RESID 717 (V): CB 32.017 32.017 32.038 -0.021 RESID 717 (V): H 8.473 8.473 8.626 -0.153 RESID 718 (K): N 127.136 127.136 126.910 0.226 RESID 718 (K): HA 4.431 4.431 4.418 0.013 RESID 718 (K): C 174.439 174.439 174.791 -0.352 RESID 718 (K): CA 52.809 52.809 53.894 -1.085 RESID 718 (K): CB 33.105 33.105 34.738 -1.633 RESID 718 (K): H 8.903 8.903 8.680 0.223 RESID 719 (H): N 119.956 119.956 120.890 -0.934 RESID 719 (H): HA 5.223 5.223 4.729 0.494 RESID 719 (H): C 175.173 175.173 174.488 0.685 RESID 719 (H): CA 55.160 55.160 55.020 0.140 RESID 719 (H): CB 32.882 32.882 29.210 3.672 RESID 719 (H): H 8.422 8.422 8.423 -0.001 RESID 720 (I): N 126.629 126.629 124.730 1.899 RESID 720 (I): HA 4.136 4.136 4.252 -0.116 RESID 720 (I): C 175.372 175.372 175.336 0.036 RESID 720 (I): CA 59.976 59.976 61.245 -1.269 RESID 720 (I): CB 41.028 41.028 39.266 1.762 RESID 720 (I): H 9.646 9.646 8.563 1.083 RESID 721 (K): N 127.276 127.276 124.169 3.107 RESID 721 (K): HA 4.227 4.227 5.072 -0.845 RESID 721 (K): C 174.877 174.877 175.709 -0.832 RESID 721 (K): CA 57.540 57.540 55.113 2.427 RESID 721 (K): CB 33.049 33.049 34.850 -1.802 RESID 721 (K): H 8.741 8.741 8.214 0.527 RESID 722 (V): N 123.343 123.343 119.614 3.729 RESID 722 (V): HA 4.173 4.173 4.333 -0.160 RESID 722 (V): C 174.522 174.522 174.625 -0.103 RESID 722 (V): CA 61.495 61.495 60.789 0.706 RESID 722 (V): CB 30.392 30.392 35.693 -5.301 RESID 722 (V): H 8.166 8.166 8.843 -0.677 RESID 723 (V): N 127.934 127.934 123.027 4.907 RESID 723 (V): HA 4.146 4.146 4.343 -0.197 RESID 723 (V): C 174.212 174.212 174.533 -0.321 RESID 723 (V): CA 61.751 61.751 60.851 0.900 RESID 723 (V): CB 33.279 33.279 33.695 -0.416 RESID 723 (V): H 8.469 8.469 7.810 0.659 RESID 724 (E): N 125.632 125.632 127.921 -2.289 RESID 724 (E): HA 5.156 5.156 4.445 0.711 RESID 724 (E): C 175.573 175.573 175.810 -0.237 RESID 724 (E): CA 54.557 54.557 55.541 -0.984 RESID 724 (E): CB 32.441 32.441 30.043 2.398 RESID 724 (E): H 8.518 8.518 8.869 -0.351 RESID 725 (K): N 125.857 125.857 125.909 -0.052 RESID 725 (K): HA 4.452 4.452 4.169 0.283 RESID 725 (K): C 175.624 175.624 177.744 -2.120 RESID 725 (K): CA 56.254 56.254 56.199 0.055 RESID 725 (K): CB 35.041 35.041 33.339 1.702 RESID 725 (K): H 8.671 8.671 8.697 -0.026 RESID 726 (D): N 127.302 127.302 119.274 8.028 RESID 726 (D): HA 4.191 4.191 4.457 -0.266 RESID 726 (D): C 174.291 174.291 176.240 -1.949 RESID 726 (D): CA 56.022 56.022 56.836 -0.814 RESID 726 (D): CB 39.391 39.391 40.949 -1.558 RESID 726 (D): H 9.485 9.485 8.724 0.761 RESID 727 (N): N 110.250 110.250 113.378 -3.128 RESID 727 (N): HA 4.223 4.223 4.674 -0.451 RESID 727 (N): C 173.825 173.825 172.781 1.044 RESID 727 (N): CA 54.672 54.672 52.743 1.929 RESID 727 (N): CB 37.344 37.344 38.365 -1.021 RESID 727 (N): H 8.344 8.344 8.471 -0.127 RESID 728 (W): N 119.098 119.098 118.648 0.450 RESID 728 (W): HA 5.316 5.316 5.378 -0.062 RESID 728 (W): C 174.989 174.989 174.633 0.356 RESID 728 (W): CA 56.712 56.712 56.179 0.533 RESID 728 (W): CB 33.343 33.343 31.818 1.525 RESID 728 (W): H 8.050 8.050 7.700 0.350 RESID 729 (I): N 121.706 121.706 123.367 -1.661 RESID 729 (I): HA 5.512 5.512 5.396 0.116 RESID 729 (I): C 175.265 175.265 174.166 1.099 RESID 729 (I): CA 58.794 58.794 59.449 -0.655 RESID 729 (I): CB 41.091 41.091 40.837 0.254 RESID 729 (I): H 9.298 9.298 8.828 0.470 RESID 730 (H): N 121.063 121.063 124.295 -3.232 RESID 730 (H): HA 5.151 5.151 5.067 0.084 RESID 730 (H): C 173.774 173.774 174.537 -0.763 RESID 730 (H): CA 56.519 56.519 55.382 1.137 RESID 730 (H): CB 32.509 32.509 31.719 0.790 RESID 730 (H): H 9.024 9.024 7.937 1.087 RESID 731 (I): N 112.363 112.363 116.121 -3.758 RESID 731 (I): HA 4.896 4.896 4.257 0.639 RESID 731 (I): CA 62.302 62.302 62.724 -0.422 RESID 731 (I): CB 39.387 39.387 38.663 0.725 RESID 731 (I): H 9.425 9.425 8.695 0.730 RESID 732 (T): N 117.292 117.292 113.257 4.035 RESID 732 (T): HA 4.679 4.679 4.563 0.116 RESID 732 (T): C 173.467 173.467 174.037 -0.570 RESID 732 (T): CA 59.795 59.795 60.256 -0.461 RESID 732 (T): CB 69.896 69.896 71.673 -1.777 RESID 732 (T): H 8.421 8.421 7.841 0.580 RESID 733 (E): N 123.689 123.689 122.210 1.479 RESID 733 (E): HA 2.974 2.974 4.429 -1.455 RESID 733 (E): C 175.819 175.819 176.075 -0.256 RESID 733 (E): CA 58.898 58.898 57.316 1.582 RESID 733 (E): CB 28.991 28.991 28.792 0.199 RESID 733 (E): H 8.615 8.615 8.677 -0.062 RESID 734 (A): N 117.705 117.705 120.852 -3.147 RESID 734 (A): HA 3.912 3.912 4.322 -0.410 RESID 734 (A): C 177.024 177.024 177.301 -0.277 RESID 734 (A): CA 53.262 53.262 52.847 0.415 RESID 734 (A): CB 19.797 19.797 19.720 0.077 RESID 734 (A): H 7.654 7.654 7.866 -0.212 RESID 735 (K): N 119.239 119.239 118.115 1.124 RESID 735 (K): HA 4.091 4.091 4.273 -0.182 RESID 735 (K): C 172.048 172.048 174.040 -1.992 RESID 735 (K): CA 54.373 54.373 56.102 -1.728 RESID 735 (K): CB 33.343 33.343 35.268 -1.925 RESID 735 (K): H 7.214 7.214 7.849 -0.635 RESID 736 (K): N 123.194 123.194 123.744 -0.550 RESID 736 (K): HA 4.737 4.737 4.342 0.395 RESID 736 (K): C 174.901 174.901 175.440 -0.539 RESID 736 (K): CA 54.703 54.703 55.068 -0.365 RESID 736 (K): CB 35.093 35.093 33.534 1.559 RESID 736 (K): H 7.850 7.850 7.908 -0.058 RESID 737 (F): N 117.645 117.645 119.933 -2.288 RESID 737 (F): HA 4.926 4.926 4.713 0.213 RESID 737 (F): C 175.500 175.500 175.194 0.306 RESID 737 (F): CA 56.913 56.913 57.099 -0.186 RESID 737 (F): CB 43.468 43.468 42.658 0.810 RESID 737 (F): H 9.079 9.079 8.224 0.855 RESID 738 (D): N 119.264 119.264 120.151 -0.887 RESID 738 (D): HA 4.717 4.717 4.407 0.310 RESID 738 (D): C 176.014 176.014 175.656 0.358 RESID 738 (D): CA 55.645 55.645 55.270 0.375 RESID 738 (D): CB 41.720 41.720 42.173 -0.453 RESID 738 (D): H 9.332 9.332 8.847 0.485 RESID 739 (S): N 108.541 108.541 110.061 -1.520 RESID 739 (S): HA 4.649 4.649 4.609 0.040 RESID 739 (S): C 173.719 173.719 174.506 -0.787 RESID 739 (S): CA 57.148 57.148 56.823 0.325 RESID 739 (S): CB 66.475 66.475 67.039 -0.564 RESID 739 (S): H 7.379 7.379 7.639 -0.260 RESID 740 (L): N 122.926 122.926 122.150 0.776 RESID 740 (L): HA 3.756 3.756 3.949 -0.193 RESID 740 (L): C 177.267 177.267 178.204 -0.937 RESID 740 (L): CA 57.834 57.834 58.342 -0.508 RESID 740 (L): CB 40.583 40.583 41.610 -1.027 RESID 740 (L): H 8.939 8.939 8.415 0.524 RESID 741 (L): N 116.722 116.722 117.672 -0.950 RESID 741 (L): HA 3.775 3.775 3.959 -0.184 RESID 741 (L): C 177.528 177.528 178.321 -0.793 RESID 741 (L): CA 58.139 58.139 58.365 -0.226 RESID 741 (L): CB 41.677 41.677 41.246 0.431 RESID 741 (L): H 7.814 7.814 7.839 -0.025 RESID 742 (E): N 116.747 116.747 119.450 -2.703 RESID 742 (E): HA 3.867 3.867 3.993 -0.126 RESID 742 (E): C 178.282 178.282 178.663 -0.381 RESID 742 (E): CA 59.139 59.139 59.620 -0.481 RESID 742 (E): CB 30.433 30.433 29.449 0.984 RESID 742 (E): H 7.541 7.541 7.394 0.147 RESID 743 (L): N 122.157 122.157 120.453 1.704 RESID 743 (L): HA 1.963 1.963 1.896 0.067 RESID 743 (L): C 177.315 177.315 178.400 -1.085 RESID 743 (L): CA 58.739 58.739 57.274 1.465 RESID 743 (L): CB 41.715 41.715 41.523 0.192 RESID 743 (L): H 7.076 7.076 7.335 -0.259 RESID 744 (V): N 119.754 119.754 118.237 1.517 RESID 744 (V): HA 2.790 2.790 3.487 -0.697 RESID 744 (V): C 177.621 177.621 178.570 -0.949 RESID 744 (V): CA 66.844 66.844 65.734 1.110 RESID 744 (V): CB 30.965 30.965 30.430 0.535 RESID 744 (V): H 8.116 8.116 7.886 0.230 RESID 745 (E): N 116.169 116.169 119.513 -3.344 RESID 745 (E): HA 3.715 3.715 3.996 -0.281 RESID 745 (E): C 179.560 179.560 178.996 0.564 RESID 745 (E): CA 59.322 59.322 59.426 -0.104 RESID 745 (E): CB 29.086 29.086 29.669 -0.583 RESID 745 (E): H 8.168 8.168 7.953 0.215 RESID 746 (Y): N 120.022 120.022 120.631 -0.609 RESID 746 (Y): HA 4.093 4.093 4.183 -0.090 RESID 746 (Y): C 180.010 180.010 177.697 2.313 RESID 746 (Y): CA 62.594 62.594 61.641 0.953 RESID 746 (Y): CB 38.828 38.828 39.498 -0.670 RESID 746 (Y): H 7.774 7.774 7.944 -0.170 RESID 747 (Y): N 118.480 118.480 117.550 0.930 RESID 747 (Y): HA 5.055 5.055 4.448 0.607 RESID 747 (Y): C 175.796 175.796 176.469 -0.673 RESID 747 (Y): CA 61.137 61.137 56.978 4.159 RESID 747 (Y): CB 36.930 36.930 37.842 -0.912 RESID 747 (Y): H 7.782 7.782 7.987 -0.205 RESID 748 (Q): N 118.696 118.696 117.576 1.120 RESID 748 (Q): HA 4.389 4.389 3.500 0.889 RESID 748 (Q): C 177.777 177.777 177.540 0.237 RESID 748 (Q): CA 57.717 57.717 57.997 -0.280 RESID 748 (Q): CB 28.520 28.520 28.251 0.269 RESID 748 (Q): H 7.838 7.838 7.961 -0.123 RESID 749 (C): N 111.118 111.118 114.828 -3.710 RESID 749 (C): HA 4.602 4.602 4.481 0.121 RESID 749 (C): C 172.887 172.887 175.444 -2.557 RESID 749 (C): CA 57.434 57.434 59.734 -2.300 RESID 749 (C): CB 29.266 29.266 28.125 1.141 RESID 749 (C): H 7.145 7.145 7.557 -0.412 RESID 750 (H): N 120.227 120.227 119.526 0.701 RESID 750 (H): HA 4.332 4.332 4.594 -0.262 RESID 750 (H): C 171.842 171.842 174.017 -2.175 RESID 750 (H): CA 55.077 55.077 54.889 0.188 RESID 750 (H): CB 29.376 29.376 30.367 -0.991 RESID 750 (H): H 7.470 7.470 7.679 -0.209 RESID 751 (S): N 113.120 113.120 112.989 0.131 RESID 751 (S): HA 3.782 3.782 3.997 -0.215 RESID 751 (S): C 176.653 176.653 173.967 2.686 RESID 751 (S): CA 57.812 57.812 58.571 -0.758 RESID 751 (S): CB 62.783 62.783 63.640 -0.857 RESID 751 (S): H 8.404 8.404 7.487 0.917 RESID 752 (L): N 127.293 127.293 115.685 11.608 RESID 752 (L): HA 4.069 4.069 5.101 -1.032 RESID 752 (L): C 177.524 177.524 177.484 0.040 RESID 752 (L): CA 57.396 57.396 54.444 2.952 RESID 752 (L): CB 42.487 42.487 41.403 1.085 RESID 752 (L): H 8.553 8.553 8.079 0.474 RESID 753 (K): N 122.249 122.249 119.733 2.516 RESID 753 (K): HA 4.328 4.328 4.369 -0.041 RESID 753 (K): C 176.426 176.426 177.583 -1.157 RESID 753 (K): CA 57.554 57.554 58.100 -0.546 RESID 753 (K): CB 32.174 32.174 31.508 0.666 RESID 753 (K): H 8.303 8.303 7.564 0.739 RESID 754 (E): N 115.401 115.401 118.426 -3.025 RESID 754 (E): HA 4.085 4.085 4.127 -0.042 RESID 754 (E): C 176.838 176.838 177.582 -0.744 RESID 754 (E): CA 58.097 58.097 58.618 -0.521 RESID 754 (E): CB 29.500 29.500 29.551 -0.051 RESID 754 (E): H 7.188 7.188 8.699 -1.511 RESID 755 (S): N 113.852 113.852 113.486 0.366 RESID 755 (S): HA 4.402 4.402 4.482 -0.080 RESID 755 (S): C 172.067 172.067 174.455 -2.388 RESID 755 (S): CA 59.448 59.448 59.665 -0.217 RESID 755 (S): CB 65.680 65.680 64.878 0.802 RESID 755 (S): H 7.838 7.838 7.753 0.085 RESID 756 (F): N 121.742 121.742 122.535 -0.793 RESID 756 (F): HA 4.570 4.570 4.776 -0.206 RESID 756 (F): C 174.941 174.941 175.728 -0.787 RESID 756 (F): CA 56.748 56.748 56.703 0.045 RESID 756 (F): CB 40.281 40.281 39.970 0.311 RESID 756 (F): H 8.223 8.223 8.372 -0.149 RESID 757 (K): N 122.713 122.713 125.515 -2.802 RESID 757 (K): HA 4.071 4.071 4.055 0.016 RESID 757 (K): C 176.793 176.793 177.787 -0.994 RESID 757 (K): CA 59.157 59.157 59.654 -0.497 RESID 757 (K): CB 32.333 32.333 32.533 -0.200 RESID 757 (K): H 8.388 8.388 8.620 -0.232 RESID 758 (Q): N 114.972 114.972 116.837 -1.865 RESID 758 (Q): HA 4.161 4.161 4.251 -0.090 RESID 758 (Q): C 175.591 175.591 177.347 -1.756 RESID 758 (Q): CA 56.469 56.469 57.864 -1.395 RESID 758 (Q): CB 27.987 27.987 28.442 -0.455 RESID 758 (Q): H 8.662 8.662 8.437 0.225 RESID 759 (L): N 124.472 124.472 121.323 3.149 RESID 759 (L): HA 3.679 3.679 4.627 -0.948 RESID 759 (L): C 173.228 173.228 174.828 -1.600 RESID 759 (L): CA 52.325 52.325 53.297 -0.972 RESID 759 (L): CB 41.512 41.512 41.749 -0.237 RESID 759 (L): H 7.884 7.884 7.427 0.457 RESID 760 (D): N 119.321 119.321 121.434 -2.113 RESID 760 (D): HA 4.485 4.485 4.428 0.057 RESID 760 (D): C 173.467 173.467 175.699 -2.232 RESID 760 (D): CA 52.125 52.125 55.222 -3.097 RESID 760 (D): CB 39.028 39.028 39.663 -0.635 RESID 760 (D): H 6.594 6.594 7.574 -0.980 RESID 761 (T): N 117.213 117.213 117.399 -0.186 RESID 761 (T): HA 4.643 4.643 4.335 0.308 RESID 761 (T): C 172.158 172.158 172.255 -0.097 RESID 761 (T): CA 60.197 60.197 60.314 -0.117 RESID 761 (T): CB 69.046 69.046 69.613 -0.567 RESID 761 (T): H 7.637 7.637 7.400 0.237 RESID 762 (T): N 114.193 114.193 113.628 0.565 RESID 762 (T): HA 4.569 4.569 4.281 0.288 RESID 762 (T): C 175.698 175.698 173.538 2.160 RESID 762 (T): CA 60.808 60.808 59.343 1.464 RESID 762 (T): CB 70.636 70.636 71.130 -0.494 RESID 762 (T): H 7.284 7.284 7.957 -0.673 RESID 763 (L): N 117.473 117.473 122.273 -4.800 RESID 763 (L): HA 3.463 3.463 3.770 -0.307 RESID 763 (L): C 174.348 174.348 176.795 -2.447 RESID 763 (L): CA 53.982 53.982 54.904 -0.922 RESID 763 (L): CB 35.683 35.683 39.540 -3.857 RESID 763 (L): H 8.093 8.093 8.248 -0.155 RESID 764 (K): N 127.491 127.491 124.012 3.479 RESID 764 (K): HA 3.958 3.958 4.151 -0.193 RESID 764 (K): C 176.734 176.734 176.570 0.164 RESID 764 (K): CA 59.696 59.696 57.412 2.284 RESID 764 (K): CB 35.167 35.167 33.192 1.975 RESID 764 (K): H 7.118 7.118 8.150 -1.032 RESID 765 (Y): N 115.804 115.804 116.773 -0.969 RESID 765 (Y): HA 5.464 5.464 4.908 0.556 RESID 765 (Y): C 172.048 172.048 172.875 -0.827 RESID 765 (Y): CA 52.519 52.519 54.207 -1.688 RESID 765 (Y): CB 40.376 40.376 38.307 2.068 RESID 765 (Y): H 7.848 7.848 7.367 0.481 RESID 766 (P): HA 3.626 3.626 4.036 -0.410 RESID 766 (P): C 180.469 180.469 176.225 4.244 RESID 767 (Y): N 122.791 122.791 116.266 6.525 RESID 767 (Y): HA 3.784 3.784 4.030 -0.246 RESID 767 (Y): C 174.575 174.575 177.212 -2.637 RESID 767 (Y): CA 60.986 60.986 59.013 1.973 RESID 767 (Y): CB 37.626 37.626 37.909 -0.283 RESID 767 (Y): H 8.306 8.306 8.358 -0.052 RESID 768 (K): N 118.817 118.817 120.683 -1.866 RESID 768 (K): HA 3.903 3.903 3.560 0.343 RESID 768 (K): C 176.259 176.259 177.138 -0.879 RESID 768 (K): CA 56.595 56.595 58.512 -1.917 RESID 768 (K): CB 32.605 32.605 31.938 0.667 RESID 768 (K): H 6.785 6.785 8.214 -1.429 RESID 769 (S): N 114.539 114.539 110.306 4.233 RESID 769 (S): HA 4.317 4.317 4.478 -0.161 RESID 769 (S): C 174.092 174.092 173.381 0.711 RESID 769 (S): CA 58.647 58.647 58.140 0.507 RESID 769 (S): CB 63.883 63.883 64.808 -0.925 RESID 769 (S): H 7.765 7.765 7.872 -0.107 RESID 770 (R): N 122.458 122.458 122.566 -0.108 RESID 770 (R): HA 4.322 4.322 4.180 0.142 RESID 770 (R): C 175.130 175.130 175.066 0.064 RESID 770 (R): CA 55.664 55.664 56.494 -0.830 RESID 770 (R): CB 30.880 30.880 29.291 1.589 RESID 770 (R): H 8.082 8.082 8.359 -0.277 N HA C CA CB H RESID 662 (P): ----- -0.017 0.495 -0.413 -0.092 ----- RESID 663 (S): -3.306 -0.283 0.397 0.666 0.034 -0.127 RESID 664 (R): -1.216 0.301 1.627 -1.122 2.476 -0.604 RESID 665 (E): 7.100 -0.175 1.471 0.619 -1.789 0.636 RESID 666 (I): 2.264 -0.276 -1.769 0.559 0.507 -0.257 RESID 667 (D): -3.006 0.127 0.662 -2.198 0.867 -0.583 RESID 668 (Y): 3.617 -0.178 -1.255 1.237 -1.159 0.323 RESID 669 (T): -4.988 -0.251 -0.438 0.051 0.698 0.036 RESID 670 (A): -2.432 -0.020 0.335 -0.802 0.575 -0.468 RESID 671 (Y): 0.416 -0.035 1.796 1.322 -0.483 0.125 RESID 672 (P): ----- -0.113 -2.287 0.073 -0.841 ----- RESID 673 (W): -3.551 -0.434 1.066 -1.819 3.380 -1.054 RESID 674 (F): 0.794 -0.057 0.831 2.964 -2.068 -0.019 RESID 675 (A): 5.462 0.220 0.147 0.523 2.721 1.199 RESID 676 (G): ----- ----- 0.863 1.236 ----- ----- RESID 677 (N): 3.539 -0.137 0.033 0.229 -0.945 0.182 RESID 678 (M): 1.562 -0.473 -0.282 1.747 0.351 -0.927 RESID 679 (E): 4.053 -0.308 0.701 0.356 -0.207 0.174 RESID 680 (R): 3.330 -0.639 -0.815 1.083 -0.229 0.408 RESID 681 (Q): -1.244 -0.076 -0.150 0.152 -0.332 0.520 RESID 682 (Q): 0.739 -0.023 -0.367 -0.415 -0.246 -1.261 RESID 683 (T): -0.310 -0.237 ----- -0.138 -0.797 -0.054 RESID 684 (D): 1.645 -0.213 0.717 0.732 -1.104 0.240 RESID 685 (N): -1.020 -0.221 -0.352 0.608 -0.235 -0.112 RESID 686 (L): 0.312 -0.163 1.096 0.211 0.398 0.091 RESID 687 (L): -2.506 -0.602 1.037 2.090 2.388 0.010 RESID 688 (K): 0.254 -0.472 -0.312 1.916 0.037 0.183 RESID 689 (S): -1.566 -0.148 -0.175 -0.107 -0.755 -0.325 RESID 690 (H): -1.238 0.170 -0.513 -1.446 1.248 -0.358 RESID 691 (A): -3.236 -0.414 3.028 0.648 -0.804 -0.277 RESID 692 (S): 2.220 -0.717 -0.864 1.759 0.660 0.500 RESID 693 (G): -1.273 ----- 0.421 -0.470 ----- 0.321 RESID 694 (T): -0.399 0.751 -0.654 -0.846 -0.655 0.660 RESID 695 (Y): -0.517 0.851 -1.629 0.053 3.407 0.726 RESID 696 (L): -0.949 -0.321 -0.361 -0.242 0.063 0.198 RESID 697 (I): 3.522 0.504 -0.893 -0.916 -3.522 0.820 RESID 698 (R): -0.106 0.204 -0.610 -1.599 -0.669 0.167 RESID 699 (E): 1.827 0.275 1.324 -0.165 -0.866 0.207 RESID 700 (R): 1.188 -0.152 ----- ----- ----- 1.059 RESID 701 (P): ----- -0.228 1.413 0.831 -0.952 ----- RESID 702 (A): -4.982 -0.241 0.010 -0.367 -0.765 0.322 RESID 703 (E): -1.225 -0.107 -0.512 ----- ----- -1.382 RESID 704 (A): 0.186 -0.274 2.466 ----- ----- 0.953 RESID 705 (E): ----- 0.084 -0.148 ----- ----- -0.731 RESID 706 (R): 0.563 0.137 1.284 ----- ----- -0.597 RESID 707 (F): -6.225 0.807 0.576 ----- ----- 0.790 RESID 708 (A): -5.531 -0.249 0.693 0.236 -0.794 0.257 RESID 709 (I): -2.265 0.063 0.011 0.117 0.678 0.326 RESID 710 (S): 2.158 0.074 -1.121 0.698 0.289 0.732 RESID 711 (I): -3.055 0.204 -0.015 -1.921 -0.250 0.112 RESID 712 (K): 3.379 -0.508 0.378 -0.256 -0.790 0.195 RESID 713 (F): 4.199 0.146 0.648 0.587 -2.008 0.733 RESID 714 (N): 5.083 -0.226 -0.173 1.155 -1.931 0.118 RESID 715 (D): 5.100 0.249 -0.502 -0.551 0.879 -0.250 RESID 716 (E): 2.072 0.026 -0.746 -0.412 -0.187 0.241 RESID 717 (V): -2.167 -0.048 0.030 0.005 -0.021 -0.153 RESID 718 (K): 0.226 0.013 -0.352 -1.085 -1.633 0.223 RESID 719 (H): -0.934 0.494 0.685 0.140 3.672 -0.001 RESID 720 (I): 1.899 -0.116 0.036 -1.269 1.762 1.083 RESID 721 (K): 3.107 -0.845 -0.832 2.427 -1.802 0.527 RESID 722 (V): 3.729 -0.160 -0.103 0.706 -5.301 -0.677 RESID 723 (V): 4.907 -0.197 -0.321 0.900 -0.416 0.659 RESID 724 (E): -2.289 0.711 -0.237 -0.984 2.398 -0.351 RESID 725 (K): -0.052 0.283 -2.120 0.055 1.702 -0.026 RESID 726 (D): 8.028 -0.266 -1.949 -0.814 -1.558 0.761 RESID 727 (N): -3.128 -0.451 1.044 1.929 -1.021 -0.127 RESID 728 (W): 0.450 -0.062 0.356 0.533 1.525 0.350 RESID 729 (I): -1.661 0.116 1.099 -0.655 0.254 0.470 RESID 730 (H): -3.232 0.084 -0.763 1.137 0.790 1.087 RESID 731 (I): -3.758 0.639 ----- -0.422 0.725 0.730 RESID 732 (T): 4.035 0.116 -0.570 -0.461 -1.777 0.580 RESID 733 (E): 1.479 -1.455 -0.256 1.582 0.199 -0.062 RESID 734 (A): -3.147 -0.410 -0.277 0.415 0.077 -0.212 RESID 735 (K): 1.124 -0.182 -1.992 -1.728 -1.925 -0.635 RESID 736 (K): -0.550 0.395 -0.539 -0.365 1.559 -0.058 RESID 737 (F): -2.288 0.213 0.306 -0.186 0.810 0.855 RESID 738 (D): -0.887 0.310 0.358 0.375 -0.453 0.485 RESID 739 (S): -1.520 0.040 -0.787 0.325 -0.564 -0.260 RESID 740 (L): 0.776 -0.193 -0.937 -0.508 -1.027 0.524 RESID 741 (L): -0.950 -0.184 -0.793 -0.226 0.431 -0.025 RESID 742 (E): -2.703 -0.126 -0.381 -0.481 0.984 0.147 RESID 743 (L): 1.704 0.067 -1.085 1.465 0.192 -0.259 RESID 744 (V): 1.517 -0.697 -0.949 1.110 0.535 0.230 RESID 745 (E): -3.344 -0.281 0.564 -0.104 -0.583 0.215 RESID 746 (Y): -0.609 -0.090 2.313 0.953 -0.670 -0.170 RESID 747 (Y): 0.930 0.607 -0.673 4.159 -0.912 -0.205 RESID 748 (Q): 1.120 0.889 0.237 -0.280 0.269 -0.123 RESID 749 (C): -3.710 0.121 -2.557 -2.300 1.141 -0.412 RESID 750 (H): 0.701 -0.262 -2.175 0.188 -0.991 -0.209 RESID 751 (S): 0.131 -0.215 2.686 -0.758 -0.857 0.917 RESID 752 (L): 11.608 -1.032 0.040 2.952 1.085 0.474 RESID 753 (K): 2.516 -0.041 -1.157 -0.546 0.666 0.739 RESID 754 (E): -3.025 -0.042 -0.744 -0.521 -0.051 -1.511 RESID 755 (S): 0.366 -0.080 -2.388 -0.217 0.802 0.085 RESID 756 (F): -0.793 -0.206 -0.787 0.045 0.311 -0.149 RESID 757 (K): -2.802 0.016 -0.994 -0.497 -0.200 -0.232 RESID 758 (Q): -1.865 -0.090 -1.756 -1.395 -0.455 0.225 RESID 759 (L): 3.149 -0.948 -1.600 -0.972 -0.237 0.457 RESID 760 (D): -2.113 0.057 -2.232 -3.097 -0.635 -0.980 RESID 761 (T): -0.186 0.308 -0.097 -0.117 -0.567 0.237 RESID 762 (T): 0.565 0.288 2.160 1.464 -0.494 -0.673 RESID 763 (L): -4.800 -0.307 -2.447 -0.922 -3.857 -0.155 RESID 764 (K): 3.479 -0.193 0.164 2.284 1.975 -1.032 RESID 765 (Y): -0.969 0.556 -0.827 -1.688 2.068 0.481 RESID 766 (P): ----- -0.410 4.244 ----- ----- ----- RESID 767 (Y): 6.525 -0.246 -2.637 1.973 -0.283 -0.052 RESID 768 (K): -1.866 0.343 -0.879 -1.917 0.667 -1.429 RESID 769 (S): 4.233 -0.161 0.711 0.507 -0.925 -0.107 RESID 770 (R): -0.108 0.142 0.064 -0.830 1.589 -0.277 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 104 Average Difference: -0.238 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 112 Average Difference: 0.049 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 106 Average Difference: 0.127 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 103 Average Difference: -0.083 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 101 Average Difference: 0.039 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 105 Average Difference: -0.057 +/- 0.565 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 121.270 2.276 RESID 660 (R): HA 4.576 4.576 4.573 0.003 RESID 660 (R): CA 53.850 53.850 55.243 -1.393 RESID 660 (R): CB 30.347 30.347 30.776 -0.429 RESID 660 (R): H 8.258 8.258 8.556 -0.298 RESID 662 (P): HA 4.356 4.356 4.525 -0.169 RESID 662 (P): C 177.047 177.047 176.801 0.246 RESID 662 (P): CA 63.221 63.221 62.784 0.437 RESID 662 (P): CB 31.975 31.975 32.415 -0.440 RESID 663 (S): N 116.108 116.108 119.155 -3.047 RESID 663 (S): HA 4.335 4.335 4.452 -0.117 RESID 663 (S): C 174.708 174.708 175.663 -0.955 RESID 663 (S): CA 58.639 58.639 58.692 -0.053 RESID 663 (S): CB 63.849 63.849 63.875 -0.026 RESID 663 (S): H 8.385 8.385 8.597 -0.212 RESID 664 (R): N 122.132 122.132 120.703 1.429 RESID 664 (R): HA 4.319 4.319 4.429 -0.110 RESID 664 (R): C 175.951 175.951 175.145 0.806 RESID 664 (R): CA 55.931 55.931 56.792 -0.861 RESID 664 (R): CB 30.832 30.832 30.891 -0.059 RESID 664 (R): H 8.347 8.347 8.491 -0.143 RESID 665 (E): N 122.268 122.268 119.868 2.400 RESID 665 (E): HA 4.262 4.262 4.395 -0.133 RESID 665 (E): C 175.809 175.809 174.978 0.831 RESID 665 (E): CA 56.170 56.170 55.831 0.339 RESID 665 (E): CB 29.908 29.908 30.130 -0.222 RESID 665 (E): H 8.336 8.336 8.183 0.153 RESID 666 (I): N 123.984 123.984 123.223 0.761 RESID 666 (I): HA 3.780 3.780 4.019 -0.239 RESID 666 (I): C 174.325 174.325 175.372 -1.047 RESID 666 (I): CA 60.809 60.809 61.626 -0.817 RESID 666 (I): CB 39.233 39.233 37.849 1.384 RESID 666 (I): H 7.920 7.920 8.037 -0.117 RESID 667 (D): N 124.228 124.228 126.610 -2.382 RESID 667 (D): HA 4.568 4.568 4.509 0.059 RESID 667 (D): C 177.001 177.001 175.854 1.147 RESID 667 (D): CA 51.991 51.991 52.842 -0.851 RESID 667 (D): CB 40.310 40.310 40.463 -0.153 RESID 667 (D): H 8.072 8.072 8.379 -0.307 RESID 668 (Y): N 125.329 125.329 121.326 4.003 RESID 668 (Y): HA 4.128 4.128 4.402 -0.274 RESID 668 (Y): C 175.901 175.901 176.510 -0.609 RESID 668 (Y): CA 60.557 60.557 59.510 1.047 RESID 668 (Y): CB 36.166 36.166 37.611 -1.445 RESID 668 (Y): H 8.493 8.493 7.946 0.547 RESID 669 (T): N 108.533 108.533 111.853 -3.320 RESID 669 (T): HA 4.082 4.082 3.760 0.322 RESID 669 (T): C 175.170 175.170 175.361 -0.191 RESID 669 (T): CA 64.701 64.701 63.547 1.154 RESID 669 (T): CB 68.924 68.924 67.897 1.026 RESID 669 (T): H 7.948 7.948 7.267 0.681 RESID 670 (A): N 121.252 121.252 122.375 -1.123 RESID 670 (A): HA 4.023 4.023 3.975 0.048 RESID 670 (A): C 177.747 177.747 177.608 0.139 RESID 670 (A): CA 52.499 52.499 53.082 -0.583 RESID 670 (A): CB 19.227 19.227 18.400 0.827 RESID 670 (A): H 7.366 7.366 7.307 0.059 RESID 671 (Y): N 117.895 117.895 117.645 0.250 RESID 671 (Y): HA 4.252 4.252 4.108 0.144 RESID 671 (Y): C 176.545 176.545 174.990 1.555 RESID 671 (Y): CA 56.472 56.472 55.650 0.822 RESID 671 (Y): CB 36.559 36.559 37.003 -0.444 RESID 671 (Y): H 7.490 7.490 6.988 0.502 RESID 672 (P): HA 4.300 4.300 4.293 0.007 RESID 672 (P): C 173.638 173.638 175.950 -2.312 RESID 672 (P): CA 63.751 63.751 63.572 0.179 RESID 672 (P): CB 31.244 31.244 31.857 -0.613 RESID 673 (W): N 109.940 109.940 114.940 -5.000 RESID 673 (W): HA 4.706 4.706 4.773 -0.067 RESID 673 (W): C 175.471 175.471 176.902 -1.431 RESID 673 (W): CA 52.850 52.850 55.649 -2.799 RESID 673 (W): CB 32.436 32.436 29.078 3.358 RESID 673 (W): H 6.184 6.184 7.443 -1.259 RESID 674 (F): N 123.228 123.228 120.700 2.528 RESID 674 (F): HA 5.101 5.101 4.661 0.440 RESID 674 (F): C 174.684 174.684 175.051 -0.367 RESID 674 (F): CA 59.566 59.566 59.750 -0.184 RESID 674 (F): CB 39.968 39.968 40.812 -0.844 RESID 674 (F): H 7.585 7.585 7.668 -0.083 RESID 675 (A): N 130.573 130.573 126.973 3.600 RESID 675 (A): HA 4.842 4.842 5.241 -0.399 RESID 675 (A): C 177.161 177.161 176.730 0.431 RESID 675 (A): CA 51.168 51.168 51.737 -0.570 RESID 675 (A): CB 21.968 21.968 21.406 0.562 RESID 675 (A): H 9.004 9.004 8.661 0.343 RESID 676 (G): C 174.000 174.000 172.323 1.677 RESID 676 (G): CA 46.490 46.490 44.654 1.835 RESID 677 (N): N 124.182 124.182 120.753 3.429 RESID 677 (N): HA 5.006 5.006 5.068 -0.062 RESID 677 (N): C 174.916 174.916 174.684 0.232 RESID 677 (N): CA 52.605 52.605 52.822 -0.217 RESID 677 (N): CB 37.065 37.065 38.235 -1.170 RESID 677 (N): H 8.657 8.657 8.610 0.047 RESID 678 (M): N 122.806 122.806 120.551 2.255 RESID 678 (M): HA 4.173 4.173 4.659 -0.486 RESID 678 (M): C 175.317 175.317 175.775 -0.458 RESID 678 (M): CA 56.274 56.274 54.476 1.798 RESID 678 (M): CB 35.581 35.581 34.856 0.725 RESID 678 (M): H 7.158 7.158 7.554 -0.396 RESID 679 (E): N 124.655 124.655 121.406 3.249 RESID 679 (E): HA 4.201 4.201 4.223 -0.022 RESID 679 (E): C 178.105 178.105 177.830 0.275 RESID 679 (E): CA 56.016 56.016 56.994 -0.978 RESID 679 (E): CB 30.890 30.890 30.230 0.660 RESID 679 (E): H 8.687 8.687 8.730 -0.043 RESID 680 (R): N 125.764 125.764 121.552 4.212 RESID 680 (R): HA 3.280 3.280 4.058 -0.778 RESID 680 (R): C 177.559 177.559 178.923 -1.364 RESID 680 (R): CA 61.054 61.054 59.644 1.410 RESID 680 (R): CB 29.868 29.868 30.239 -0.371 RESID 680 (R): H 9.191 9.191 8.725 0.466 RESID 681 (Q): N 118.109 118.109 120.012 -1.903 RESID 681 (Q): HA 3.993 3.993 4.123 -0.130 RESID 681 (Q): C 178.252 178.252 178.346 -0.094 RESID 681 (Q): CA 59.599 59.599 59.046 0.553 RESID 681 (Q): CB 27.765 27.765 27.853 -0.088 RESID 681 (Q): H 9.085 9.085 8.571 0.514 RESID 682 (Q): N 118.128 118.128 117.158 0.970 RESID 682 (Q): HA 4.051 4.051 4.067 -0.016 RESID 682 (Q): C 178.328 178.328 178.635 -0.307 RESID 682 (Q): CA 58.765 58.765 59.147 -0.382 RESID 682 (Q): CB 28.232 28.232 28.385 -0.153 RESID 682 (Q): H 7.287 7.287 8.638 -1.351 RESID 683 (T): N 116.436 116.436 116.728 -0.292 RESID 683 (T): HA 3.641 3.641 3.875 -0.234 RESID 683 (T): CA 67.504 67.504 66.894 0.609 RESID 683 (T): CB 67.667 67.667 68.600 -0.933 RESID 683 (T): H 7.813 7.813 7.495 0.318 RESID 684 (D): N 123.084 123.084 121.370 1.714 RESID 684 (D): HA 4.228 4.228 4.421 -0.193 RESID 684 (D): C 178.426 178.426 177.872 0.554 RESID 684 (D): CA 58.020 58.020 57.006 1.014 RESID 684 (D): CB 39.826 39.826 40.890 -1.064 RESID 684 (D): H 8.384 8.384 7.763 0.621 RESID 685 (N): N 116.068 116.068 117.459 -1.391 RESID 685 (N): HA 4.319 4.319 4.491 -0.172 RESID 685 (N): C 177.207 177.207 177.732 -0.525 RESID 685 (N): CA 55.747 55.747 55.334 0.414 RESID 685 (N): CB 38.197 38.197 38.551 -0.354 RESID 685 (N): H 7.667 7.667 7.843 -0.176 RESID 686 (L): N 120.906 120.906 120.303 0.603 RESID 686 (L): HA 4.169 4.169 4.171 -0.002 RESID 686 (L): C 179.394 179.394 177.990 1.404 RESID 686 (L): CA 57.821 57.821 57.309 0.512 RESID 686 (L): CB 42.692 42.692 41.934 0.757 RESID 686 (L): H 7.993 7.993 7.709 0.284 RESID 687 (L): N 114.941 114.941 115.362 -0.421 RESID 687 (L): HA 4.051 4.051 4.744 -0.693 RESID 687 (L): C 178.742 178.742 177.257 1.485 RESID 687 (L): CA 56.437 56.437 54.573 1.864 RESID 687 (L): CB 42.842 42.842 41.131 1.711 RESID 687 (L): H 8.166 8.166 7.786 0.380 RESID 688 (K): N 118.446 118.446 119.530 -1.084 RESID 688 (K): HA 3.713 3.713 4.164 -0.451 RESID 688 (K): C 177.260 177.260 177.363 -0.103 RESID 688 (K): CA 60.478 60.478 58.408 2.070 RESID 688 (K): CB 32.084 32.084 32.185 -0.101 RESID 688 (K): H 7.635 7.635 7.569 0.066 RESID 689 (S): N 111.039 111.039 111.428 -0.389 RESID 689 (S): HA 4.417 4.417 4.581 -0.164 RESID 689 (S): C 174.495 174.495 174.413 0.082 RESID 689 (S): CA 58.387 58.387 57.377 1.010 RESID 689 (S): CB 63.281 63.281 63.772 -0.491 RESID 689 (S): H 7.709 7.709 7.953 -0.244 RESID 690 (H): N 120.253 120.253 121.807 -1.554 RESID 690 (H): HA 4.576 4.576 4.644 -0.068 RESID 690 (H): C 173.913 173.913 175.496 -1.583 RESID 690 (H): CA 56.076 56.076 56.761 -0.685 RESID 690 (H): CB 31.853 31.853 30.840 1.013 RESID 690 (H): H 7.647 7.647 7.315 0.332 RESID 691 (A): N 120.403 120.403 123.938 -3.535 RESID 691 (A): HA 4.278 4.278 4.425 -0.147 RESID 691 (A): C 179.503 179.503 176.873 2.630 RESID 691 (A): CA 51.718 51.718 51.733 -0.015 RESID 691 (A): CB 20.269 20.269 19.872 0.397 RESID 691 (A): H 8.452 8.452 8.647 -0.195 RESID 692 (S): N 117.464 117.464 115.632 1.832 RESID 692 (S): HA 4.047 4.047 5.024 -0.977 RESID 692 (S): C 175.307 175.307 176.080 -0.773 RESID 692 (S): CA 60.434 60.434 59.630 0.804 RESID 692 (S): CB 63.132 63.132 63.317 -0.185 RESID 692 (S): H 9.002 9.002 8.429 0.573 RESID 693 (G): N 113.364 113.364 114.411 -1.047 RESID 693 (G): C 174.739 174.739 173.860 0.879 RESID 693 (G): CA 44.850 44.850 45.001 -0.151 RESID 693 (G): H 9.873 9.873 9.292 0.581 RESID 694 (T): N 120.932 120.932 120.291 0.641 RESID 694 (T): HA 5.923 5.923 5.423 0.500 RESID 694 (T): C 173.253 173.253 173.747 -0.494 RESID 694 (T): CA 63.429 63.429 63.188 0.241 RESID 694 (T): CB 68.091 68.091 69.114 -1.023 RESID 694 (T): H 8.240 8.240 7.564 0.676 RESID 695 (Y): N 123.567 123.567 125.404 -1.837 RESID 695 (Y): HA 5.976 5.976 5.426 0.550 RESID 695 (Y): C 171.737 171.737 173.130 -1.393 RESID 695 (Y): CA 55.235 55.235 54.776 0.459 RESID 695 (Y): CB 44.289 44.289 41.081 3.208 RESID 695 (Y): H 8.765 8.765 8.728 0.037 RESID 696 (L): N 115.294 115.294 116.686 -1.392 RESID 696 (L): HA 5.103 5.103 5.119 -0.016 RESID 696 (L): C 174.368 174.368 174.577 -0.209 RESID 696 (L): CA 53.832 53.832 54.158 -0.326 RESID 696 (L): CB 46.294 46.294 46.071 0.223 RESID 696 (L): H 9.008 9.008 8.887 0.121 RESID 697 (I): N 122.087 122.087 120.623 1.464 RESID 697 (I): HA 5.293 5.293 4.540 0.753 RESID 697 (I): C 173.625 173.625 174.863 -1.238 RESID 697 (I): CA 59.806 59.806 60.322 -0.516 RESID 697 (I): CB 38.766 38.766 39.848 -1.082 RESID 697 (I): H 9.276 9.276 8.305 0.971 RESID 698 (R): N 123.307 123.307 125.275 -1.968 RESID 698 (R): HA 5.144 5.144 4.554 0.590 RESID 698 (R): C 173.789 173.789 174.208 -0.419 RESID 698 (R): CA 52.171 52.171 53.868 -1.697 RESID 698 (R): CB 33.426 33.426 33.906 -0.479 RESID 698 (R): H 9.032 9.032 8.114 0.918 RESID 699 (E): N 122.502 122.502 121.120 1.382 RESID 699 (E): HA 4.991 4.991 4.524 0.467 RESID 699 (E): C 175.788 175.788 174.875 0.913 RESID 699 (E): CA 54.839 54.839 55.807 -0.968 RESID 699 (E): CB 32.923 32.923 32.243 0.680 RESID 699 (E): H 8.453 8.453 8.159 0.294 RESID 700 (R): N 125.039 125.039 126.414 -1.375 RESID 700 (R): HA 4.654 4.654 4.747 -0.093 RESID 700 (R): H 8.844 8.844 7.788 1.056 RESID 701 (P): HA 4.215 4.215 4.175 0.040 RESID 701 (P): C 176.485 176.485 175.986 0.499 RESID 701 (P): CA 64.030 64.030 63.150 0.880 RESID 701 (P): CB 31.450 31.450 32.055 -0.605 RESID 702 (A): N 120.718 120.718 127.939 -7.221 RESID 702 (A): HA 4.243 4.243 4.490 -0.247 RESID 702 (A): C 176.924 176.924 176.444 0.480 RESID 702 (A): CA 52.068 52.068 51.663 0.405 RESID 702 (A): CB 19.427 19.427 20.841 -1.414 RESID 702 (A): H 8.217 8.217 7.818 0.399 RESID 703 (E): N 118.107 118.107 118.434 -0.327 RESID 703 (E): HA 4.305 4.305 4.142 0.163 RESID 703 (E): C 176.308 176.308 177.864 -1.556 RESID 703 (E): H 7.638 7.638 8.750 -1.112 RESID 704 (A): N 122.161 122.161 122.611 -0.450 RESID 704 (A): HA 4.135 4.135 4.413 -0.278 RESID 704 (A): C 178.439 178.439 178.028 0.411 RESID 704 (A): H 8.596 8.596 7.825 0.771 RESID 705 (E): HA 4.646 4.646 4.615 0.031 RESID 705 (E): C 175.340 175.340 176.251 -0.911 RESID 705 (E): H 7.642 7.642 8.221 -0.579 RESID 706 (R): N 122.871 122.871 119.991 2.880 RESID 706 (R): HA 4.640 4.640 4.461 0.179 RESID 706 (R): C 175.645 175.645 175.437 0.208 RESID 706 (R): H 8.163 8.163 8.633 -0.470 RESID 707 (F): N 113.719 113.719 115.312 -1.593 RESID 707 (F): HA 5.784 5.784 4.841 0.943 RESID 707 (F): C 174.536 174.536 173.980 0.556 RESID 707 (F): H 8.370 8.370 7.684 0.686 RESID 708 (A): N 119.650 119.650 121.210 -1.560 RESID 708 (A): HA 5.120 5.120 5.213 -0.093 RESID 708 (A): C 175.964 175.964 175.255 0.709 RESID 708 (A): CA 51.013 51.013 50.413 0.600 RESID 708 (A): CB 21.880 21.880 22.978 -1.098 RESID 708 (A): H 8.868 8.868 8.714 0.154 RESID 709 (I): N 121.077 121.077 119.783 1.294 RESID 709 (I): HA 4.647 4.647 4.517 0.130 RESID 709 (I): C 175.049 175.049 174.435 0.614 RESID 709 (I): CA 60.499 60.499 60.385 0.115 RESID 709 (I): CB 39.996 39.996 40.505 -0.509 RESID 709 (I): H 9.130 9.130 8.810 0.320 RESID 710 (S): N 125.122 125.122 122.433 2.689 RESID 710 (S): HA 5.454 5.454 5.183 0.271 RESID 710 (S): C 172.024 172.024 173.128 -1.104 RESID 710 (S): CA 57.614 57.614 56.907 0.707 RESID 710 (S): CB 64.989 64.989 64.505 0.484 RESID 710 (S): H 9.204 9.204 8.503 0.701 RESID 711 (I): N 121.512 121.512 122.875 -1.363 RESID 711 (I): HA 5.139 5.139 4.993 0.146 RESID 711 (I): C 173.093 173.093 173.385 -0.292 RESID 711 (I): CA 57.633 57.633 59.262 -1.629 RESID 711 (I): CB 42.823 42.823 43.186 -0.363 RESID 711 (I): H 8.825 8.825 8.008 0.817 RESID 712 (K): N 128.814 128.814 125.095 3.719 RESID 712 (K): HA 4.755 4.755 5.101 -0.346 RESID 712 (K): C 174.850 174.850 174.489 0.361 RESID 712 (K): CA 54.245 54.245 54.636 -0.391 RESID 712 (K): CB 33.334 33.334 33.436 -0.102 RESID 712 (K): H 8.863 8.863 8.563 0.300 RESID 713 (F): N 130.119 130.119 125.295 4.824 RESID 713 (F): HA 4.868 4.868 4.774 0.094 RESID 713 (F): C 174.223 174.223 174.354 -0.131 RESID 713 (F): CA 58.149 58.149 56.691 1.458 RESID 713 (F): CB 41.602 41.602 43.435 -1.833 RESID 713 (F): H 9.373 9.373 8.439 0.934 RESID 714 (N): N 125.766 125.766 124.588 1.178 RESID 714 (N): HA 3.898 3.898 4.146 -0.248 RESID 714 (N): C 173.945 173.945 174.393 -0.448 RESID 714 (N): CA 55.006 55.006 53.598 1.408 RESID 714 (N): CB 35.962 35.962 37.899 -1.937 RESID 714 (N): H 8.364 8.364 8.794 -0.430 RESID 715 (D): N 117.708 117.708 112.656 5.052 RESID 715 (D): HA 4.551 4.551 4.208 0.343 RESID 715 (D): C 174.766 174.766 174.482 0.284 RESID 715 (D): CA 55.045 55.045 56.226 -1.181 RESID 715 (D): CB 40.577 40.577 40.108 0.469 RESID 715 (D): H 8.536 8.536 8.581 -0.045 RESID 716 (E): N 118.715 118.715 117.312 1.403 RESID 716 (E): HA 4.665 4.665 4.643 0.022 RESID 716 (E): C 173.786 173.786 174.761 -0.975 RESID 716 (E): CA 54.942 54.942 55.137 -0.195 RESID 716 (E): CB 34.163 34.163 33.925 0.237 RESID 716 (E): H 7.873 7.873 7.799 0.074 RESID 717 (V): N 120.798 120.798 123.114 -2.316 RESID 717 (V): HA 4.373 4.373 4.682 -0.309 RESID 717 (V): C 175.325 175.325 176.342 -1.017 RESID 717 (V): CA 61.939 61.939 61.371 0.568 RESID 717 (V): CB 32.017 32.017 31.577 0.440 RESID 717 (V): H 8.473 8.473 8.478 -0.005 RESID 718 (K): N 127.136 127.136 127.636 -0.500 RESID 718 (K): HA 4.431 4.431 4.517 -0.086 RESID 718 (K): C 174.439 174.439 175.603 -1.164 RESID 718 (K): CA 52.809 52.809 54.646 -1.837 RESID 718 (K): CB 33.105 33.105 34.655 -1.550 RESID 718 (K): H 8.903 8.903 8.044 0.859 RESID 719 (H): N 119.956 119.956 121.146 -1.190 RESID 719 (H): HA 5.223 5.223 4.930 0.293 RESID 719 (H): C 175.173 175.173 174.695 0.478 RESID 719 (H): CA 55.160 55.160 55.094 0.066 RESID 719 (H): CB 32.882 32.882 30.351 2.531 RESID 719 (H): H 8.422 8.422 8.551 -0.129 RESID 720 (I): N 126.629 126.629 123.666 2.963 RESID 720 (I): HA 4.136 4.136 4.074 0.062 RESID 720 (I): C 175.372 175.372 175.091 0.281 RESID 720 (I): CA 59.976 59.976 62.051 -2.075 RESID 720 (I): CB 41.028 41.028 38.678 2.350 RESID 720 (I): H 9.646 9.646 8.298 1.348 RESID 721 (K): N 127.276 127.276 126.438 0.838 RESID 721 (K): HA 4.227 4.227 4.521 -0.294 RESID 721 (K): C 174.877 174.877 176.014 -1.137 RESID 721 (K): CA 57.540 57.540 55.846 1.694 RESID 721 (K): CB 33.049 33.049 33.436 -0.387 RESID 721 (K): H 8.741 8.741 8.374 0.367 RESID 722 (V): N 123.343 123.343 122.807 0.536 RESID 722 (V): HA 4.173 4.173 4.242 -0.069 RESID 722 (V): C 174.522 174.522 174.563 -0.041 RESID 722 (V): CA 61.495 61.495 61.400 0.095 RESID 722 (V): CB 30.392 30.392 33.284 -2.892 RESID 722 (V): H 8.166 8.166 8.130 0.036 RESID 723 (V): N 127.934 127.934 123.964 3.970 RESID 723 (V): HA 4.146 4.146 4.492 -0.346 RESID 723 (V): C 174.212 174.212 174.748 -0.536 RESID 723 (V): CA 61.751 61.751 60.721 1.030 RESID 723 (V): CB 33.279 33.279 34.670 -1.391 RESID 723 (V): H 8.469 8.469 8.258 0.211 RESID 724 (E): N 125.632 125.632 127.211 -1.579 RESID 724 (E): HA 5.156 5.156 5.390 -0.234 RESID 724 (E): C 175.573 175.573 175.217 0.356 RESID 724 (E): CA 54.557 54.557 54.982 -0.425 RESID 724 (E): CB 32.441 32.441 31.909 0.533 RESID 724 (E): H 8.518 8.518 8.941 -0.423 RESID 725 (K): N 125.857 125.857 123.964 1.893 RESID 725 (K): HA 4.452 4.452 4.556 -0.104 RESID 725 (K): C 175.624 175.624 175.091 0.533 RESID 725 (K): CA 56.254 56.254 56.333 -0.079 RESID 725 (K): CB 35.041 35.041 35.620 -0.579 RESID 725 (K): H 8.671 8.671 8.791 -0.120 RESID 726 (D): N 127.302 127.302 122.441 4.861 RESID 726 (D): HA 4.191 4.191 4.392 -0.201 RESID 726 (D): C 174.291 174.291 175.741 -1.450 RESID 726 (D): CA 56.022 56.022 55.465 0.557 RESID 726 (D): CB 39.391 39.391 39.787 -0.396 RESID 726 (D): H 9.485 9.485 9.131 0.354 RESID 727 (N): N 110.250 110.250 109.800 0.450 RESID 727 (N): HA 4.223 4.223 4.420 -0.197 RESID 727 (N): C 173.825 173.825 174.116 -0.291 RESID 727 (N): CA 54.672 54.672 54.814 -0.142 RESID 727 (N): CB 37.344 37.344 37.262 0.082 RESID 727 (N): H 8.344 8.344 8.748 -0.404 RESID 728 (W): N 119.098 119.098 116.227 2.871 RESID 728 (W): HA 5.316 5.316 4.916 0.400 RESID 728 (W): C 174.989 174.989 174.891 0.098 RESID 728 (W): CA 56.712 56.712 56.400 0.312 RESID 728 (W): CB 33.343 33.343 32.333 1.010 RESID 728 (W): H 8.050 8.050 7.862 0.188 RESID 729 (I): N 121.706 121.706 120.698 1.008 RESID 729 (I): HA 5.512 5.512 5.322 0.190 RESID 729 (I): C 175.265 175.265 173.770 1.495 RESID 729 (I): CA 58.794 58.794 59.560 -0.766 RESID 729 (I): CB 41.091 41.091 41.634 -0.543 RESID 729 (I): H 9.298 9.298 9.222 0.076 RESID 730 (H): N 121.063 121.063 124.192 -3.129 RESID 730 (H): HA 5.151 5.151 5.193 -0.042 RESID 730 (H): C 173.774 173.774 174.254 -0.480 RESID 730 (H): CA 56.519 56.519 54.896 1.623 RESID 730 (H): CB 32.509 32.509 31.276 1.233 RESID 730 (H): H 9.024 9.024 9.437 -0.413 RESID 731 (I): N 112.363 112.363 116.109 -3.746 RESID 731 (I): HA 4.896 4.896 4.374 0.522 RESID 731 (I): CA 62.302 62.302 62.151 0.151 RESID 731 (I): CB 39.387 39.387 38.949 0.438 RESID 731 (I): H 9.425 9.425 8.866 0.559 RESID 732 (T): N 117.292 117.292 113.663 3.629 RESID 732 (T): HA 4.679 4.679 4.304 0.375 RESID 732 (T): C 173.467 173.467 173.949 -0.482 RESID 732 (T): CA 59.795 59.795 60.658 -0.863 RESID 732 (T): CB 69.896 69.896 71.373 -1.477 RESID 732 (T): H 8.421 8.421 7.673 0.748 RESID 733 (E): N 123.689 123.689 122.573 1.116 RESID 733 (E): HA 2.974 2.974 4.366 -1.392 RESID 733 (E): C 175.819 175.819 176.073 -0.254 RESID 733 (E): CA 58.898 58.898 57.382 1.516 RESID 733 (E): CB 28.991 28.991 29.217 -0.226 RESID 733 (E): H 8.615 8.615 8.669 -0.054 RESID 734 (A): N 117.705 117.705 122.335 -4.630 RESID 734 (A): HA 3.912 3.912 4.389 -0.477 RESID 734 (A): C 177.024 177.024 177.301 -0.277 RESID 734 (A): CA 53.262 53.262 52.651 0.611 RESID 734 (A): CB 19.797 19.797 20.052 -0.255 RESID 734 (A): H 7.654 7.654 8.135 -0.481 RESID 735 (K): N 119.239 119.239 119.932 -0.693 RESID 735 (K): HA 4.091 4.091 4.352 -0.261 RESID 735 (K): C 172.048 172.048 174.553 -2.505 RESID 735 (K): CA 54.373 54.373 55.300 -0.927 RESID 735 (K): CB 33.343 33.343 33.747 -0.404 RESID 735 (K): H 7.214 7.214 8.103 -0.889 RESID 736 (K): N 123.194 123.194 122.242 0.952 RESID 736 (K): HA 4.737 4.737 4.556 0.181 RESID 736 (K): C 174.901 174.901 175.302 -0.401 RESID 736 (K): CA 54.703 54.703 55.449 -0.746 RESID 736 (K): CB 35.093 35.093 33.797 1.296 RESID 736 (K): H 7.850 7.850 8.063 -0.213 RESID 737 (F): N 117.645 117.645 120.168 -2.523 RESID 737 (F): HA 4.926 4.926 4.792 0.134 RESID 737 (F): C 175.500 175.500 175.222 0.278 RESID 737 (F): CA 56.913 56.913 57.275 -0.362 RESID 737 (F): CB 43.468 43.468 42.791 0.677 RESID 737 (F): H 9.079 9.079 8.590 0.489 RESID 738 (D): N 119.264 119.264 121.647 -2.383 RESID 738 (D): HA 4.717 4.717 3.066 1.651 RESID 738 (D): C 176.014 176.014 176.657 -0.643 RESID 738 (D): CA 55.645 55.645 56.775 -1.130 RESID 738 (D): CB 41.720 41.720 40.841 0.879 RESID 738 (D): H 9.332 9.332 8.530 0.802 RESID 739 (S): N 108.541 108.541 110.394 -1.853 RESID 739 (S): HA 4.649 4.649 4.570 0.079 RESID 739 (S): C 173.719 173.719 174.923 -1.204 RESID 739 (S): CA 57.148 57.148 56.107 1.041 RESID 739 (S): CB 66.475 66.475 64.810 1.665 RESID 739 (S): H 7.379 7.379 7.666 -0.287 RESID 740 (L): N 122.926 122.926 124.186 -1.260 RESID 740 (L): HA 3.756 3.756 3.968 -0.212 RESID 740 (L): C 177.267 177.267 177.959 -0.692 RESID 740 (L): CA 57.834 57.834 57.209 0.625 RESID 740 (L): CB 40.583 40.583 41.682 -1.099 RESID 740 (L): H 8.939 8.939 8.416 0.523 RESID 741 (L): N 116.722 116.722 118.297 -1.575 RESID 741 (L): HA 3.775 3.775 4.075 -0.300 RESID 741 (L): C 177.528 177.528 178.064 -0.536 RESID 741 (L): CA 58.139 58.139 58.676 -0.537 RESID 741 (L): CB 41.677 41.677 41.362 0.315 RESID 741 (L): H 7.814 7.814 7.510 0.304 RESID 742 (E): N 116.747 116.747 119.257 -2.510 RESID 742 (E): HA 3.867 3.867 3.998 -0.131 RESID 742 (E): C 178.282 178.282 178.804 -0.522 RESID 742 (E): CA 59.139 59.139 59.475 -0.336 RESID 742 (E): CB 30.433 30.433 29.277 1.156 RESID 742 (E): H 7.541 7.541 7.754 -0.213 RESID 743 (L): N 122.157 122.157 121.169 0.988 RESID 743 (L): HA 1.963 1.963 2.500 -0.537 RESID 743 (L): C 177.315 177.315 178.030 -0.715 RESID 743 (L): CA 58.739 58.739 57.715 1.024 RESID 743 (L): CB 41.715 41.715 41.625 0.090 RESID 743 (L): H 7.076 7.076 7.069 0.007 RESID 744 (V): N 119.754 119.754 118.515 1.239 RESID 744 (V): HA 2.790 2.790 3.336 -0.546 RESID 744 (V): C 177.621 177.621 178.012 -0.391 RESID 744 (V): CA 66.844 66.844 66.999 -0.155 RESID 744 (V): CB 30.965 30.965 31.368 -0.403 RESID 744 (V): H 8.116 8.116 7.401 0.715 RESID 745 (E): N 116.169 116.169 119.115 -2.946 RESID 745 (E): HA 3.715 3.715 3.836 -0.121 RESID 745 (E): C 179.560 179.560 179.001 0.559 RESID 745 (E): CA 59.322 59.322 59.238 0.084 RESID 745 (E): CB 29.086 29.086 29.486 -0.400 RESID 745 (E): H 8.168 8.168 7.919 0.249 RESID 746 (Y): N 120.022 120.022 120.790 -0.768 RESID 746 (Y): HA 4.093 4.093 4.099 -0.006 RESID 746 (Y): C 180.010 180.010 178.206 1.804 RESID 746 (Y): CA 62.594 62.594 61.770 0.824 RESID 746 (Y): CB 38.828 38.828 38.551 0.277 RESID 746 (Y): H 7.774 7.774 7.665 0.109 RESID 747 (Y): N 118.480 118.480 117.574 0.906 RESID 747 (Y): HA 5.055 5.055 4.439 0.616 RESID 747 (Y): C 175.796 175.796 178.645 -2.849 RESID 747 (Y): CA 61.137 61.137 61.241 -0.104 RESID 747 (Y): CB 36.930 36.930 37.843 -0.913 RESID 747 (Y): H 7.782 7.782 7.806 -0.024 RESID 748 (Q): N 118.696 118.696 118.338 0.358 RESID 748 (Q): HA 4.389 4.389 3.743 0.646 RESID 748 (Q): C 177.777 177.777 176.206 1.571 RESID 748 (Q): CA 57.717 57.717 59.009 -1.292 RESID 748 (Q): CB 28.520 28.520 28.907 -0.387 RESID 748 (Q): H 7.838 7.838 7.780 0.058 RESID 749 (C): N 111.118 111.118 114.564 -3.446 RESID 749 (C): HA 4.602 4.602 4.462 0.140 RESID 749 (C): C 172.887 172.887 173.244 -0.357 RESID 749 (C): CA 57.434 57.434 57.799 -0.365 RESID 749 (C): CB 29.266 29.266 26.870 2.396 RESID 749 (C): H 7.145 7.145 7.297 -0.152 RESID 750 (H): N 120.227 120.227 119.313 0.914 RESID 750 (H): HA 4.332 4.332 4.530 -0.198 RESID 750 (H): C 171.842 171.842 174.104 -2.262 RESID 750 (H): CA 55.077 55.077 54.615 0.462 RESID 750 (H): CB 29.376 29.376 32.384 -3.008 RESID 750 (H): H 7.470 7.470 7.580 -0.110 RESID 751 (S): N 113.120 113.120 119.475 -6.355 RESID 751 (S): HA 3.782 3.782 4.315 -0.533 RESID 751 (S): C 176.653 176.653 174.770 1.883 RESID 751 (S): CA 57.812 57.812 60.413 -2.601 RESID 751 (S): CB 62.783 62.783 63.929 -1.146 RESID 751 (S): H 8.404 8.404 8.864 -0.460 RESID 752 (L): N 127.293 127.293 125.396 1.897 RESID 752 (L): HA 4.069 4.069 4.787 -0.718 RESID 752 (L): C 177.524 177.524 176.377 1.147 RESID 752 (L): CA 57.396 57.396 54.313 3.083 RESID 752 (L): CB 42.487 42.487 41.779 0.708 RESID 752 (L): H 8.553 8.553 8.670 -0.117 RESID 753 (K): N 122.249 122.249 118.110 4.139 RESID 753 (K): HA 4.328 4.328 4.643 -0.315 RESID 753 (K): C 176.426 176.426 177.840 -1.414 RESID 753 (K): CA 57.554 57.554 57.346 0.208 RESID 753 (K): CB 32.174 32.174 31.663 0.511 RESID 753 (K): H 8.303 8.303 8.089 0.214 RESID 754 (E): N 115.401 115.401 120.257 -4.856 RESID 754 (E): HA 4.085 4.085 4.123 -0.038 RESID 754 (E): C 176.838 176.838 177.809 -0.971 RESID 754 (E): CA 58.097 58.097 58.947 -0.850 RESID 754 (E): CB 29.500 29.500 29.410 0.090 RESID 754 (E): H 7.188 7.188 8.339 -1.151 RESID 755 (S): N 113.852 113.852 113.025 0.827 RESID 755 (S): HA 4.402 4.402 4.540 -0.138 RESID 755 (S): C 172.067 172.067 174.444 -2.377 RESID 755 (S): CA 59.448 59.448 59.416 0.032 RESID 755 (S): CB 65.680 65.680 64.621 1.059 RESID 755 (S): H 7.838 7.838 8.030 -0.192 RESID 756 (F): N 121.742 121.742 122.881 -1.139 RESID 756 (F): HA 4.570 4.570 4.774 -0.204 RESID 756 (F): C 174.941 174.941 176.035 -1.094 RESID 756 (F): CA 56.748 56.748 55.736 1.012 RESID 756 (F): CB 40.281 40.281 38.807 1.474 RESID 756 (F): H 8.223 8.223 7.955 0.268 RESID 757 (K): N 122.713 122.713 123.900 -1.187 RESID 757 (K): HA 4.071 4.071 4.111 -0.040 RESID 757 (K): C 176.793 176.793 177.255 -0.462 RESID 757 (K): CA 59.157 59.157 58.868 0.289 RESID 757 (K): CB 32.333 32.333 32.103 0.230 RESID 757 (K): H 8.388 8.388 8.486 -0.098 RESID 758 (Q): N 114.972 114.972 116.225 -1.253 RESID 758 (Q): HA 4.161 4.161 4.345 -0.184 RESID 758 (Q): C 175.591 175.591 176.032 -0.441 RESID 758 (Q): CA 56.469 56.469 56.741 -0.272 RESID 758 (Q): CB 27.987 27.987 29.052 -1.065 RESID 758 (Q): H 8.662 8.662 8.271 0.391 RESID 759 (L): N 124.472 124.472 120.162 4.310 RESID 759 (L): HA 3.679 3.679 4.611 -0.932 RESID 759 (L): C 173.228 173.228 175.308 -2.080 RESID 759 (L): CA 52.325 52.325 54.435 -2.110 RESID 759 (L): CB 41.512 41.512 42.229 -0.717 RESID 759 (L): H 7.884 7.884 7.871 0.013 RESID 760 (D): N 119.321 119.321 126.462 -7.141 RESID 760 (D): HA 4.485 4.485 4.836 -0.351 RESID 760 (D): C 173.467 173.467 174.839 -1.372 RESID 760 (D): CA 52.125 52.125 53.033 -0.908 RESID 760 (D): CB 39.028 39.028 40.540 -1.512 RESID 760 (D): H 6.594 6.594 8.353 -1.759 RESID 761 (T): N 117.213 117.213 116.921 0.292 RESID 761 (T): HA 4.643 4.643 4.259 0.384 RESID 761 (T): C 172.158 172.158 173.727 -1.569 RESID 761 (T): CA 60.197 60.197 60.419 -0.222 RESID 761 (T): CB 69.046 69.046 69.053 -0.007 RESID 761 (T): H 7.637 7.637 7.590 0.047 RESID 762 (T): N 114.193 114.193 117.713 -3.520 RESID 762 (T): HA 4.569 4.569 4.188 0.381 RESID 762 (T): C 175.698 175.698 174.888 0.810 RESID 762 (T): CA 60.808 60.808 60.719 0.089 RESID 762 (T): CB 70.636 70.636 70.379 0.257 RESID 762 (T): H 7.284 7.284 7.926 -0.642 RESID 763 (L): N 117.473 117.473 122.686 -5.213 RESID 763 (L): HA 3.463 3.463 3.612 -0.149 RESID 763 (L): C 174.348 174.348 176.739 -2.391 RESID 763 (L): CA 53.982 53.982 55.050 -1.068 RESID 763 (L): CB 35.683 35.683 39.494 -3.811 RESID 763 (L): H 8.093 8.093 7.812 0.281 RESID 764 (K): N 127.491 127.491 125.043 2.448 RESID 764 (K): HA 3.958 3.958 3.990 -0.032 RESID 764 (K): C 176.734 176.734 176.501 0.233 RESID 764 (K): CA 59.696 59.696 57.952 1.744 RESID 764 (K): CB 35.167 35.167 33.181 1.986 RESID 764 (K): H 7.118 7.118 8.135 -1.017 RESID 765 (Y): N 115.804 115.804 115.748 0.056 RESID 765 (Y): HA 5.464 5.464 4.993 0.471 RESID 765 (Y): C 172.048 172.048 172.979 -0.931 RESID 765 (Y): CA 52.519 52.519 54.943 -2.424 RESID 765 (Y): CB 40.376 40.376 38.914 1.462 RESID 765 (Y): H 7.848 7.848 7.917 -0.069 RESID 766 (P): HA 3.626 3.626 4.427 -0.801 RESID 766 (P): C 180.469 180.469 176.300 4.169 RESID 767 (Y): N 122.791 122.791 115.494 7.297 RESID 767 (Y): HA 3.784 3.784 4.594 -0.810 RESID 767 (Y): C 174.575 174.575 176.099 -1.524 RESID 767 (Y): CA 60.986 60.986 57.776 3.209 RESID 767 (Y): CB 37.626 37.626 38.657 -1.031 RESID 767 (Y): H 8.306 8.306 8.480 -0.174 RESID 768 (K): N 118.817 118.817 120.598 -1.781 RESID 768 (K): HA 3.903 3.903 4.061 -0.158 RESID 768 (K): C 176.259 176.259 176.089 0.170 RESID 768 (K): CA 56.595 56.595 56.630 -0.035 RESID 768 (K): CB 32.605 32.605 32.879 -0.274 RESID 768 (K): H 6.785 6.785 8.084 -1.299 RESID 769 (S): N 114.539 114.539 114.615 -0.076 RESID 769 (S): HA 4.317 4.317 4.531 -0.214 RESID 769 (S): C 174.092 174.092 172.904 1.188 RESID 769 (S): CA 58.647 58.647 57.877 0.770 RESID 769 (S): CB 63.883 63.883 64.093 -0.209 RESID 769 (S): H 7.765 7.765 8.041 -0.276 RESID 770 (R): N 122.458 122.458 124.211 -1.753 RESID 770 (R): HA 4.322 4.322 4.489 -0.167 RESID 770 (R): C 175.130 175.130 175.588 -0.458 RESID 770 (R): CA 55.664 55.664 55.223 0.441 RESID 770 (R): CB 30.880 30.880 30.637 0.243 RESID 770 (R): H 8.082 8.082 8.441 -0.359 N HA C CA CB H RESID 662 (P): ----- -0.169 0.246 0.437 -0.440 ----- RESID 663 (S): -3.047 -0.117 -0.955 -0.053 -0.026 -0.212 RESID 664 (R): 1.429 -0.110 0.806 -0.861 -0.059 -0.143 RESID 665 (E): 2.400 -0.133 0.831 0.339 -0.222 0.153 RESID 666 (I): 0.761 -0.239 -1.047 -0.817 1.384 -0.117 RESID 667 (D): -2.382 0.059 1.147 -0.851 -0.153 -0.307 RESID 668 (Y): 4.003 -0.274 -0.609 1.047 -1.445 0.547 RESID 669 (T): -3.320 0.322 -0.191 1.154 1.026 0.681 RESID 670 (A): -1.123 0.048 0.139 -0.583 0.827 0.059 RESID 671 (Y): 0.250 0.144 1.555 0.822 -0.444 0.502 RESID 672 (P): ----- 0.007 -2.312 0.179 -0.613 ----- RESID 673 (W): -5.000 -0.067 -1.431 -2.799 3.358 -1.259 RESID 674 (F): 2.528 0.440 -0.367 -0.184 -0.844 -0.083 RESID 675 (A): 3.600 -0.399 0.431 -0.570 0.562 0.343 RESID 676 (G): ----- ----- 1.677 1.835 ----- ----- RESID 677 (N): 3.429 -0.062 0.232 -0.217 -1.170 0.047 RESID 678 (M): 2.255 -0.486 -0.458 1.798 0.725 -0.396 RESID 679 (E): 3.249 -0.022 0.275 -0.978 0.660 -0.043 RESID 680 (R): 4.212 -0.778 -1.364 1.410 -0.371 0.466 RESID 681 (Q): -1.903 -0.130 -0.094 0.553 -0.088 0.514 RESID 682 (Q): 0.970 -0.016 -0.307 -0.382 -0.153 -1.351 RESID 683 (T): -0.292 -0.234 ----- 0.609 -0.933 0.318 RESID 684 (D): 1.714 -0.193 0.554 1.014 -1.064 0.621 RESID 685 (N): -1.391 -0.172 -0.525 0.414 -0.354 -0.176 RESID 686 (L): 0.603 -0.002 1.404 0.512 0.757 0.284 RESID 687 (L): -0.421 -0.693 1.485 1.864 1.711 0.380 RESID 688 (K): -1.084 -0.451 -0.103 2.070 -0.101 0.066 RESID 689 (S): -0.389 -0.164 0.082 1.010 -0.491 -0.244 RESID 690 (H): -1.554 -0.068 -1.583 -0.685 1.013 0.332 RESID 691 (A): -3.535 -0.147 2.630 -0.015 0.397 -0.195 RESID 692 (S): 1.832 -0.977 -0.773 0.804 -0.185 0.573 RESID 693 (G): -1.047 ----- 0.879 -0.151 ----- 0.581 RESID 694 (T): 0.641 0.500 -0.494 0.241 -1.023 0.676 RESID 695 (Y): -1.837 0.550 -1.393 0.459 3.208 0.037 RESID 696 (L): -1.392 -0.016 -0.209 -0.326 0.223 0.121 RESID 697 (I): 1.464 0.753 -1.238 -0.516 -1.082 0.971 RESID 698 (R): -1.968 0.590 -0.419 -1.697 -0.479 0.918 RESID 699 (E): 1.382 0.467 0.913 -0.968 0.680 0.294 RESID 700 (R): -1.375 -0.093 ----- ----- ----- 1.056 RESID 701 (P): ----- 0.040 0.499 0.880 -0.605 ----- RESID 702 (A): -7.221 -0.247 0.480 0.405 -1.414 0.399 RESID 703 (E): -0.327 0.163 -1.556 ----- ----- -1.112 RESID 704 (A): -0.450 -0.278 0.411 ----- ----- 0.771 RESID 705 (E): ----- 0.031 -0.911 ----- ----- -0.579 RESID 706 (R): 2.880 0.179 0.208 ----- ----- -0.470 RESID 707 (F): -1.593 0.943 0.556 ----- ----- 0.686 RESID 708 (A): -1.560 -0.093 0.709 0.600 -1.098 0.154 RESID 709 (I): 1.294 0.130 0.614 0.115 -0.509 0.320 RESID 710 (S): 2.689 0.271 -1.104 0.707 0.484 0.701 RESID 711 (I): -1.363 0.146 -0.292 -1.629 -0.363 0.817 RESID 712 (K): 3.719 -0.346 0.361 -0.391 -0.102 0.300 RESID 713 (F): 4.824 0.094 -0.131 1.458 -1.833 0.934 RESID 714 (N): 1.178 -0.248 -0.448 1.408 -1.937 -0.430 RESID 715 (D): 5.052 0.343 0.284 -1.181 0.469 -0.045 RESID 716 (E): 1.403 0.022 -0.975 -0.195 0.237 0.074 RESID 717 (V): -2.316 -0.309 -1.017 0.568 0.440 -0.005 RESID 718 (K): -0.500 -0.086 -1.164 -1.837 -1.550 0.859 RESID 719 (H): -1.190 0.293 0.478 0.066 2.531 -0.129 RESID 720 (I): 2.963 0.062 0.281 -2.075 2.350 1.348 RESID 721 (K): 0.838 -0.294 -1.137 1.694 -0.387 0.367 RESID 722 (V): 0.536 -0.069 -0.041 0.095 -2.892 0.036 RESID 723 (V): 3.970 -0.346 -0.536 1.030 -1.391 0.211 RESID 724 (E): -1.579 -0.234 0.356 -0.425 0.533 -0.423 RESID 725 (K): 1.893 -0.104 0.533 -0.079 -0.579 -0.120 RESID 726 (D): 4.861 -0.201 -1.450 0.557 -0.396 0.354 RESID 727 (N): 0.450 -0.197 -0.291 -0.142 0.082 -0.404 RESID 728 (W): 2.871 0.400 0.098 0.312 1.010 0.188 RESID 729 (I): 1.008 0.190 1.495 -0.766 -0.543 0.076 RESID 730 (H): -3.129 -0.042 -0.480 1.623 1.233 -0.413 RESID 731 (I): -3.746 0.522 ----- 0.151 0.438 0.559 RESID 732 (T): 3.629 0.375 -0.482 -0.863 -1.477 0.748 RESID 733 (E): 1.116 -1.392 -0.254 1.516 -0.226 -0.054 RESID 734 (A): -4.630 -0.477 -0.277 0.611 -0.255 -0.481 RESID 735 (K): -0.693 -0.261 -2.505 -0.927 -0.404 -0.889 RESID 736 (K): 0.952 0.181 -0.401 -0.746 1.296 -0.213 RESID 737 (F): -2.523 0.134 0.278 -0.362 0.677 0.489 RESID 738 (D): -2.383 1.651 -0.643 -1.130 0.879 0.802 RESID 739 (S): -1.853 0.079 -1.204 1.041 1.665 -0.287 RESID 740 (L): -1.260 -0.212 -0.692 0.625 -1.099 0.523 RESID 741 (L): -1.575 -0.300 -0.536 -0.537 0.315 0.304 RESID 742 (E): -2.510 -0.131 -0.522 -0.336 1.156 -0.213 RESID 743 (L): 0.988 -0.537 -0.715 1.024 0.090 0.007 RESID 744 (V): 1.239 -0.546 -0.391 -0.155 -0.403 0.715 RESID 745 (E): -2.946 -0.121 0.559 0.084 -0.400 0.249 RESID 746 (Y): -0.768 -0.006 1.804 0.824 0.277 0.109 RESID 747 (Y): 0.906 0.616 -2.849 -0.104 -0.913 -0.024 RESID 748 (Q): 0.358 0.646 1.571 -1.292 -0.387 0.058 RESID 749 (C): -3.446 0.140 -0.357 -0.365 2.396 -0.152 RESID 750 (H): 0.914 -0.198 -2.262 0.462 -3.008 -0.110 RESID 751 (S): -6.355 -0.533 1.883 -2.601 -1.146 -0.460 RESID 752 (L): 1.897 -0.718 1.147 3.083 0.708 -0.117 RESID 753 (K): 4.139 -0.315 -1.414 0.208 0.511 0.214 RESID 754 (E): -4.856 -0.038 -0.971 -0.850 0.090 -1.151 RESID 755 (S): 0.827 -0.138 -2.377 0.032 1.059 -0.192 RESID 756 (F): -1.139 -0.204 -1.094 1.012 1.474 0.268 RESID 757 (K): -1.187 -0.040 -0.462 0.289 0.230 -0.098 RESID 758 (Q): -1.253 -0.184 -0.441 -0.272 -1.065 0.391 RESID 759 (L): 4.310 -0.932 -2.080 -2.110 -0.717 0.013 RESID 760 (D): -7.141 -0.351 -1.372 -0.908 -1.512 -1.759 RESID 761 (T): 0.292 0.384 -1.569 -0.222 -0.007 0.047 RESID 762 (T): -3.520 0.381 0.810 0.089 0.257 -0.642 RESID 763 (L): -5.213 -0.149 -2.391 -1.068 -3.811 0.281 RESID 764 (K): 2.448 -0.032 0.233 1.744 1.986 -1.017 RESID 765 (Y): 0.056 0.471 -0.931 -2.424 1.462 -0.069 RESID 766 (P): ----- -0.801 4.169 ----- ----- ----- RESID 767 (Y): 7.297 -0.810 -1.524 3.209 -1.031 -0.174 RESID 768 (K): -1.781 -0.158 0.170 -0.035 -0.274 -1.299 RESID 769 (S): -0.076 -0.214 1.188 0.770 -0.209 -0.276 RESID 770 (R): -1.753 -0.167 -0.458 0.441 0.243 -0.359 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 104 Average Difference: 0.039 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 112 Average Difference: 0.059 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 106 Average Difference: 0.209 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 103 Average Difference: -0.070 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 101 Average Difference: 0.030 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 105 Average Difference: -0.056 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.546 123.546 122.539 1.007 RESID 660 (R): HA 4.576 4.576 4.176 0.400 RESID 660 (R): CA 53.850 53.850 55.787 -1.937 RESID 660 (R): CB 30.347 30.347 29.904 0.443 RESID 660 (R): H 8.258 8.258 8.618 -0.360 RESID 662 (P): HA 4.356 4.356 4.405 -0.049 RESID 662 (P): C 177.047 177.047 176.000 1.047 RESID 662 (P): CA 63.221 63.221 63.567 -0.346 RESID 662 (P): CB 31.975 31.975 32.006 -0.031 RESID 663 (S): N 116.108 116.108 117.673 -1.565 RESID 663 (S): HA 4.335 4.335 4.578 -0.243 RESID 663 (S): C 174.708 174.708 174.581 0.127 RESID 663 (S): CA 58.639 58.639 57.443 1.196 RESID 663 (S): CB 63.849 63.849 64.787 -0.938 RESID 663 (S): H 8.385 8.385 7.967 0.418 RESID 664 (R): N 122.132 122.132 121.450 0.682 RESID 664 (R): HA 4.319 4.319 4.327 -0.008 RESID 664 (R): C 175.951 175.951 175.584 0.367 RESID 664 (R): CA 55.931 55.931 57.024 -1.093 RESID 664 (R): CB 30.832 30.832 30.777 0.055 RESID 664 (R): H 8.347 8.347 8.310 0.037 RESID 665 (E): N 122.268 122.268 120.561 1.707 RESID 665 (E): HA 4.262 4.262 4.361 -0.099 RESID 665 (E): C 175.809 175.809 176.611 -0.802 RESID 665 (E): CA 56.170 56.170 55.649 0.521 RESID 665 (E): CB 29.908 29.908 30.906 -0.998 RESID 665 (E): H 8.336 8.336 8.426 -0.090 RESID 666 (I): N 123.984 123.984 119.311 4.673 RESID 666 (I): HA 3.780 3.780 4.223 -0.443 RESID 666 (I): C 174.325 174.325 174.899 -0.574 RESID 666 (I): CA 60.809 60.809 60.821 -0.012 RESID 666 (I): CB 39.233 39.233 38.866 0.367 RESID 666 (I): H 7.920 7.920 8.086 -0.166 RESID 667 (D): N 124.228 124.228 124.076 0.152 RESID 667 (D): HA 4.568 4.568 4.696 -0.128 RESID 667 (D): C 177.001 177.001 176.224 0.777 RESID 667 (D): CA 51.991 51.991 53.280 -1.289 RESID 667 (D): CB 40.310 40.310 40.943 -0.633 RESID 667 (D): H 8.072 8.072 8.414 -0.342 RESID 668 (Y): N 125.329 125.329 120.537 4.792 RESID 668 (Y): HA 4.128 4.128 4.167 -0.039 RESID 668 (Y): C 175.901 175.901 176.233 -0.332 RESID 668 (Y): CA 60.557 60.557 60.221 0.336 RESID 668 (Y): CB 36.166 36.166 37.734 -1.568 RESID 668 (Y): H 8.493 8.493 8.042 0.451 RESID 669 (T): N 108.533 108.533 111.018 -2.485 RESID 669 (T): HA 4.082 4.082 3.144 0.938 RESID 669 (T): C 175.170 175.170 175.046 0.124 RESID 669 (T): CA 64.701 64.701 64.243 0.458 RESID 669 (T): CB 68.924 68.924 67.955 0.969 RESID 669 (T): H 7.948 7.948 7.623 0.325 RESID 670 (A): N 121.252 121.252 121.963 -0.711 RESID 670 (A): HA 4.023 4.023 4.085 -0.062 RESID 670 (A): C 177.747 177.747 177.624 0.123 RESID 670 (A): CA 52.499 52.499 53.049 -0.550 RESID 670 (A): CB 19.227 19.227 18.817 0.410 RESID 670 (A): H 7.366 7.366 7.601 -0.235 RESID 671 (Y): N 117.895 117.895 117.942 -0.047 RESID 671 (Y): HA 4.252 4.252 4.247 0.005 RESID 671 (Y): C 176.545 176.545 174.991 1.554 RESID 671 (Y): CA 56.472 56.472 56.229 0.243 RESID 671 (Y): CB 36.559 36.559 37.322 -0.763 RESID 671 (Y): H 7.490 7.490 7.365 0.125 RESID 672 (P): HA 4.300 4.300 4.199 0.101 RESID 672 (P): C 173.638 173.638 176.720 -3.082 RESID 672 (P): CA 63.751 63.751 64.879 -1.128 RESID 672 (P): CB 31.244 31.244 31.953 -0.709 RESID 673 (W): N 109.940 109.940 116.057 -6.117 RESID 673 (W): HA 4.706 4.706 4.578 0.128 RESID 673 (W): C 175.471 175.471 177.296 -1.825 RESID 673 (W): CA 52.850 52.850 55.912 -3.062 RESID 673 (W): CB 32.436 32.436 28.535 3.901 RESID 673 (W): H 6.184 6.184 7.463 -1.279 RESID 674 (F): N 123.228 123.228 119.460 3.768 RESID 674 (F): HA 5.101 5.101 4.826 0.275 RESID 674 (F): C 174.684 174.684 175.508 -0.824 RESID 674 (F): CA 59.566 59.566 59.033 0.533 RESID 674 (F): CB 39.968 39.968 40.220 -0.252 RESID 674 (F): H 7.585 7.585 8.013 -0.428 RESID 675 (A): N 130.573 130.573 125.671 4.902 RESID 675 (A): HA 4.842 4.842 4.573 0.269 RESID 675 (A): C 177.161 177.161 177.088 0.073 RESID 675 (A): CA 51.168 51.168 51.847 -0.680 RESID 675 (A): CB 21.968 21.968 20.768 1.200 RESID 675 (A): H 9.004 9.004 7.943 1.061 RESID 676 (G): C 174.000 174.000 172.823 1.177 RESID 676 (G): CA 46.490 46.490 44.685 1.805 RESID 677 (N): N 124.182 124.182 120.456 3.726 RESID 677 (N): HA 5.006 5.006 5.360 -0.354 RESID 677 (N): C 174.916 174.916 175.146 -0.230 RESID 677 (N): CA 52.605 52.605 52.695 -0.090 RESID 677 (N): CB 37.065 37.065 37.992 -0.928 RESID 677 (N): H 8.657 8.657 8.594 0.063 RESID 678 (M): N 122.806 122.806 122.011 0.795 RESID 678 (M): HA 4.173 4.173 4.678 -0.505 RESID 678 (M): C 175.317 175.317 174.678 0.639 RESID 678 (M): CA 56.274 56.274 54.677 1.597 RESID 678 (M): CB 35.581 35.581 35.075 0.506 RESID 678 (M): H 7.158 7.158 7.867 -0.709 RESID 679 (E): N 124.655 124.655 119.074 5.581 RESID 679 (E): HA 4.201 4.201 4.609 -0.408 RESID 679 (E): C 178.105 178.105 177.462 0.643 RESID 679 (E): CA 56.016 56.016 55.243 0.773 RESID 679 (E): CB 30.890 30.890 31.414 -0.524 RESID 679 (E): H 8.687 8.687 8.464 0.223 RESID 680 (R): N 125.764 125.764 121.316 4.448 RESID 680 (R): HA 3.280 3.280 3.974 -0.694 RESID 680 (R): C 177.559 177.559 178.461 -0.902 RESID 680 (R): CA 61.054 61.054 60.191 0.863 RESID 680 (R): CB 29.868 29.868 30.131 -0.263 RESID 680 (R): H 9.191 9.191 8.724 0.467 RESID 681 (Q): N 118.109 118.109 118.693 -0.584 RESID 681 (Q): HA 3.993 3.993 4.125 -0.132 RESID 681 (Q): C 178.252 178.252 178.328 -0.076 RESID 681 (Q): CA 59.599 59.599 58.856 0.743 RESID 681 (Q): CB 27.765 27.765 27.829 -0.064 RESID 681 (Q): H 9.085 9.085 8.548 0.537 RESID 682 (Q): N 118.128 118.128 117.805 0.323 RESID 682 (Q): HA 4.051 4.051 4.073 -0.022 RESID 682 (Q): C 178.328 178.328 178.660 -0.332 RESID 682 (Q): CA 58.765 58.765 59.126 -0.361 RESID 682 (Q): CB 28.232 28.232 28.446 -0.214 RESID 682 (Q): H 7.287 7.287 8.588 -1.301 RESID 683 (T): N 116.436 116.436 116.487 -0.051 RESID 683 (T): HA 3.641 3.641 3.890 -0.249 RESID 683 (T): CA 67.504 67.504 67.669 -0.165 RESID 683 (T): CB 67.667 67.667 68.536 -0.869 RESID 683 (T): H 7.813 7.813 8.126 -0.313 RESID 684 (D): N 123.084 123.084 121.004 2.080 RESID 684 (D): HA 4.228 4.228 4.401 -0.173 RESID 684 (D): C 178.426 178.426 177.369 1.057 RESID 684 (D): CA 58.020 58.020 57.497 0.523 RESID 684 (D): CB 39.826 39.826 41.034 -1.208 RESID 684 (D): H 8.384 8.384 7.846 0.538 RESID 685 (N): N 116.068 116.068 117.000 -0.932 RESID 685 (N): HA 4.319 4.319 4.631 -0.312 RESID 685 (N): C 177.207 177.207 177.917 -0.710 RESID 685 (N): CA 55.747 55.747 54.855 0.892 RESID 685 (N): CB 38.197 38.197 38.622 -0.425 RESID 685 (N): H 7.667 7.667 7.921 -0.254 RESID 686 (L): N 120.906 120.906 120.783 0.123 RESID 686 (L): HA 4.169 4.169 4.291 -0.122 RESID 686 (L): C 179.394 179.394 177.717 1.677 RESID 686 (L): CA 57.821 57.821 57.914 -0.093 RESID 686 (L): CB 42.692 42.692 42.242 0.451 RESID 686 (L): H 7.993 7.993 7.793 0.200 RESID 687 (L): N 114.941 114.941 113.506 1.435 RESID 687 (L): HA 4.051 4.051 4.818 -0.767 RESID 687 (L): C 178.742 178.742 177.959 0.783 RESID 687 (L): CA 56.437 56.437 53.780 2.657 RESID 687 (L): CB 42.842 42.842 40.215 2.627 RESID 687 (L): H 8.166 8.166 7.602 0.564 RESID 688 (K): N 118.446 118.446 119.222 -0.776 RESID 688 (K): HA 3.713 3.713 4.138 -0.425 RESID 688 (K): C 177.260 177.260 177.076 0.184 RESID 688 (K): CA 60.478 60.478 58.458 2.021 RESID 688 (K): CB 32.084 32.084 32.412 -0.328 RESID 688 (K): H 7.635 7.635 7.409 0.226 RESID 689 (S): N 111.039 111.039 112.876 -1.837 RESID 689 (S): HA 4.417 4.417 4.695 -0.278 RESID 689 (S): C 174.495 174.495 173.650 0.845 RESID 689 (S): CA 58.387 58.387 56.849 1.538 RESID 689 (S): CB 63.281 63.281 63.719 -0.438 RESID 689 (S): H 7.709 7.709 8.230 -0.521 RESID 690 (H): N 120.253 120.253 121.509 -1.256 RESID 690 (H): HA 4.576 4.576 4.662 -0.086 RESID 690 (H): C 173.913 173.913 174.376 -0.463 RESID 690 (H): CA 56.076 56.076 57.045 -0.970 RESID 690 (H): CB 31.853 31.853 31.948 -0.095 RESID 690 (H): H 7.647 7.647 7.412 0.235 RESID 691 (A): N 120.403 120.403 122.291 -1.888 RESID 691 (A): HA 4.278 4.278 4.349 -0.071 RESID 691 (A): C 179.503 179.503 177.138 2.365 RESID 691 (A): CA 51.718 51.718 52.168 -0.450 RESID 691 (A): CB 20.269 20.269 19.908 0.361 RESID 691 (A): H 8.452 8.452 8.578 -0.126 RESID 692 (S): N 117.464 117.464 115.997 1.467 RESID 692 (S): HA 4.047 4.047 4.354 -0.307 RESID 692 (S): C 175.307 175.307 174.985 0.322 RESID 692 (S): CA 60.434 60.434 59.353 1.081 RESID 692 (S): CB 63.132 63.132 62.112 1.020 RESID 692 (S): H 9.002 9.002 8.463 0.539 RESID 693 (G): N 113.364 113.364 113.398 -0.034 RESID 693 (G): C 174.739 174.739 172.715 2.024 RESID 693 (G): CA 44.850 44.850 45.121 -0.271 RESID 693 (G): H 9.873 9.873 8.421 1.452 RESID 694 (T): N 120.932 120.932 118.773 2.159 RESID 694 (T): HA 5.923 5.923 5.759 0.164 RESID 694 (T): C 173.253 173.253 173.570 -0.317 RESID 694 (T): CA 63.429 63.429 61.444 1.985 RESID 694 (T): CB 68.091 68.091 70.272 -2.180 RESID 694 (T): H 8.240 8.240 7.517 0.723 RESID 695 (Y): N 123.567 123.567 124.412 -0.845 RESID 695 (Y): HA 5.976 5.976 5.492 0.484 RESID 695 (Y): C 171.737 171.737 173.049 -1.312 RESID 695 (Y): CA 55.235 55.235 54.828 0.407 RESID 695 (Y): CB 44.289 44.289 41.656 2.634 RESID 695 (Y): H 8.765 8.765 8.975 -0.210 RESID 696 (L): N 115.294 115.294 115.813 -0.519 RESID 696 (L): HA 5.103 5.103 5.133 -0.030 RESID 696 (L): C 174.368 174.368 174.674 -0.306 RESID 696 (L): CA 53.832 53.832 54.325 -0.493 RESID 696 (L): CB 46.294 46.294 46.281 0.013 RESID 696 (L): H 9.008 9.008 8.154 0.854 RESID 697 (I): N 122.087 122.087 120.293 1.794 RESID 697 (I): HA 5.293 5.293 4.895 0.398 RESID 697 (I): C 173.625 173.625 175.022 -1.397 RESID 697 (I): CA 59.806 59.806 60.233 -0.428 RESID 697 (I): CB 38.766 38.766 39.612 -0.846 RESID 697 (I): H 9.276 9.276 8.430 0.846 RESID 698 (R): N 123.307 123.307 126.978 -3.671 RESID 698 (R): HA 5.144 5.144 4.317 0.827 RESID 698 (R): C 173.789 173.789 174.380 -0.591 RESID 698 (R): CA 52.171 52.171 53.903 -1.732 RESID 698 (R): CB 33.426 33.426 33.073 0.353 RESID 698 (R): H 9.032 9.032 8.279 0.753 RESID 699 (E): N 122.502 122.502 119.997 2.505 RESID 699 (E): HA 4.991 4.991 4.765 0.226 RESID 699 (E): C 175.788 175.788 174.818 0.970 RESID 699 (E): CA 54.839 54.839 55.093 -0.254 RESID 699 (E): CB 32.923 32.923 33.749 -0.826 RESID 699 (E): H 8.453 8.453 8.365 0.088 RESID 700 (R): N 125.039 125.039 127.062 -2.023 RESID 700 (R): HA 4.654 4.654 4.589 0.065 RESID 700 (R): H 8.844 8.844 8.516 0.328 RESID 701 (P): HA 4.215 4.215 4.503 -0.288 RESID 701 (P): C 176.485 176.485 175.801 0.684 RESID 701 (P): CA 64.030 64.030 63.067 0.963 RESID 701 (P): CB 31.450 31.450 31.480 -0.030 RESID 702 (A): N 120.718 120.718 122.451 -1.733 RESID 702 (A): HA 4.243 4.243 4.261 -0.018 RESID 702 (A): C 176.924 176.924 174.985 1.939 RESID 702 (A): CA 52.068 52.068 51.755 0.313 RESID 702 (A): CB 19.427 19.427 20.489 -1.062 RESID 702 (A): H 8.217 8.217 7.102 1.115 RESID 703 (E): N 118.107 118.107 117.570 0.537 RESID 703 (E): HA 4.305 4.305 4.112 0.193 RESID 703 (E): C 176.308 176.308 176.104 0.204 RESID 703 (E): H 7.638 7.638 8.254 -0.616 RESID 704 (A): N 122.161 122.161 126.000 -3.839 RESID 704 (A): HA 4.135 4.135 4.058 0.077 RESID 704 (A): C 178.439 178.439 177.541 0.898 RESID 704 (A): H 8.596 8.596 8.396 0.200 RESID 705 (E): HA 4.646 4.646 4.060 0.586 RESID 705 (E): C 175.340 175.340 177.001 -1.661 RESID 705 (E): H 7.642 7.642 8.082 -0.440 RESID 706 (R): N 122.871 122.871 125.799 -2.928 RESID 706 (R): HA 4.640 4.640 3.952 0.688 RESID 706 (R): C 175.645 175.645 176.238 -0.593 RESID 706 (R): H 8.163 8.163 8.188 -0.025 RESID 707 (F): N 113.719 113.719 112.685 1.034 RESID 707 (F): HA 5.784 5.784 4.590 1.194 RESID 707 (F): C 174.536 174.536 173.335 1.201 RESID 707 (F): H 8.370 8.370 7.564 0.806 RESID 708 (A): N 119.650 119.650 120.634 -0.984 RESID 708 (A): HA 5.120 5.120 5.010 0.110 RESID 708 (A): C 175.964 175.964 174.972 0.992 RESID 708 (A): CA 51.013 51.013 50.765 0.248 RESID 708 (A): CB 21.880 21.880 22.736 -0.856 RESID 708 (A): H 8.868 8.868 8.411 0.457 RESID 709 (I): N 121.077 121.077 121.273 -0.196 RESID 709 (I): HA 4.647 4.647 4.833 -0.186 RESID 709 (I): C 175.049 175.049 175.357 -0.308 RESID 709 (I): CA 60.499 60.499 60.230 0.269 RESID 709 (I): CB 39.996 39.996 40.147 -0.151 RESID 709 (I): H 9.130 9.130 8.088 1.042 RESID 710 (S): N 125.122 125.122 123.736 1.386 RESID 710 (S): HA 5.454 5.454 5.090 0.364 RESID 710 (S): C 172.024 172.024 173.210 -1.186 RESID 710 (S): CA 57.614 57.614 57.607 0.007 RESID 710 (S): CB 64.989 64.989 64.032 0.956 RESID 710 (S): H 9.204 9.204 8.375 0.829 RESID 711 (I): N 121.512 121.512 125.175 -3.663 RESID 711 (I): HA 5.139 5.139 4.939 0.200 RESID 711 (I): C 173.093 173.093 173.692 -0.599 RESID 711 (I): CA 57.633 57.633 58.756 -1.123 RESID 711 (I): CB 42.823 42.823 42.272 0.552 RESID 711 (I): H 8.825 8.825 7.924 0.901 RESID 712 (K): N 128.814 128.814 123.893 4.921 RESID 712 (K): HA 4.755 4.755 5.162 -0.407 RESID 712 (K): C 174.850 174.850 175.124 -0.274 RESID 712 (K): CA 54.245 54.245 54.369 -0.124 RESID 712 (K): CB 33.334 33.334 34.870 -1.536 RESID 712 (K): H 8.863 8.863 8.482 0.381 RESID 713 (F): N 130.119 130.119 125.823 4.296 RESID 713 (F): HA 4.868 4.868 4.663 0.205 RESID 713 (F): C 174.223 174.223 174.179 0.044 RESID 713 (F): CA 58.149 58.149 57.830 0.319 RESID 713 (F): CB 41.602 41.602 42.974 -1.372 RESID 713 (F): H 9.373 9.373 8.651 0.722 RESID 714 (N): N 125.766 125.766 125.538 0.228 RESID 714 (N): HA 3.898 3.898 4.175 -0.277 RESID 714 (N): C 173.945 173.945 174.097 -0.152 RESID 714 (N): CA 55.006 55.006 53.849 1.157 RESID 714 (N): CB 35.962 35.962 37.725 -1.763 RESID 714 (N): H 8.364 8.364 8.624 -0.260 RESID 715 (D): N 117.708 117.708 113.869 3.839 RESID 715 (D): HA 4.551 4.551 4.242 0.309 RESID 715 (D): C 174.766 174.766 174.512 0.254 RESID 715 (D): CA 55.045 55.045 56.048 -1.003 RESID 715 (D): CB 40.577 40.577 40.471 0.106 RESID 715 (D): H 8.536 8.536 8.503 0.033 RESID 716 (E): N 118.715 118.715 117.105 1.610 RESID 716 (E): HA 4.665 4.665 4.675 -0.010 RESID 716 (E): C 173.786 173.786 175.108 -1.322 RESID 716 (E): CA 54.942 54.942 55.041 -0.099 RESID 716 (E): CB 34.163 34.163 33.788 0.375 RESID 716 (E): H 7.873 7.873 7.690 0.183 RESID 717 (V): N 120.798 120.798 125.779 -4.981 RESID 717 (V): HA 4.373 4.373 4.262 0.111 RESID 717 (V): C 175.325 175.325 175.257 0.068 RESID 717 (V): CA 61.939 61.939 61.833 0.106 RESID 717 (V): CB 32.017 32.017 31.655 0.362 RESID 717 (V): H 8.473 8.473 8.606 -0.133 RESID 718 (K): N 127.136 127.136 126.677 0.459 RESID 718 (K): HA 4.431 4.431 4.166 0.265 RESID 718 (K): C 174.439 174.439 174.817 -0.378 RESID 718 (K): CA 52.809 52.809 55.726 -2.917 RESID 718 (K): CB 33.105 33.105 33.528 -0.423 RESID 718 (K): H 8.903 8.903 8.046 0.857 RESID 719 (H): N 119.956 119.956 119.632 0.324 RESID 719 (H): HA 5.223 5.223 4.688 0.535 RESID 719 (H): C 175.173 175.173 174.599 0.574 RESID 719 (H): CA 55.160 55.160 54.934 0.226 RESID 719 (H): CB 32.882 32.882 30.006 2.876 RESID 719 (H): H 8.422 8.422 8.452 -0.030 RESID 720 (I): N 126.629 126.629 123.977 2.652 RESID 720 (I): HA 4.136 4.136 4.139 -0.003 RESID 720 (I): C 175.372 175.372 175.607 -0.235 RESID 720 (I): CA 59.976 59.976 60.513 -0.537 RESID 720 (I): CB 41.028 41.028 38.234 2.794 RESID 720 (I): H 9.646 9.646 8.618 1.028 RESID 721 (K): N 127.276 127.276 126.540 0.736 RESID 721 (K): HA 4.227 4.227 4.828 -0.601 RESID 721 (K): C 174.877 174.877 175.502 -0.625 RESID 721 (K): CA 57.540 57.540 55.857 1.683 RESID 721 (K): CB 33.049 33.049 33.967 -0.918 RESID 721 (K): H 8.741 8.741 8.668 0.073 RESID 722 (V): N 123.343 123.343 126.946 -3.603 RESID 722 (V): HA 4.173 4.173 4.501 -0.328 RESID 722 (V): C 174.522 174.522 174.566 -0.044 RESID 722 (V): CA 61.495 61.495 60.418 1.077 RESID 722 (V): CB 30.392 30.392 31.617 -1.225 RESID 722 (V): H 8.166 8.166 8.458 -0.292 RESID 723 (V): N 127.934 127.934 127.308 0.626 RESID 723 (V): HA 4.146 4.146 4.341 -0.195 RESID 723 (V): C 174.212 174.212 174.891 -0.679 RESID 723 (V): CA 61.751 61.751 60.409 1.342 RESID 723 (V): CB 33.279 33.279 34.541 -1.262 RESID 723 (V): H 8.469 8.469 7.791 0.678 RESID 724 (E): N 125.632 125.632 125.996 -0.364 RESID 724 (E): HA 5.156 5.156 4.989 0.167 RESID 724 (E): C 175.573 175.573 175.714 -0.141 RESID 724 (E): CA 54.557 54.557 55.535 -0.978 RESID 724 (E): CB 32.441 32.441 31.159 1.282 RESID 724 (E): H 8.518 8.518 8.626 -0.108 RESID 725 (K): N 125.857 125.857 125.169 0.688 RESID 725 (K): HA 4.452 4.452 4.600 -0.148 RESID 725 (K): C 175.624 175.624 175.787 -0.163 RESID 725 (K): CA 56.254 56.254 55.408 0.846 RESID 725 (K): CB 35.041 35.041 35.356 -0.315 RESID 725 (K): H 8.671 8.671 9.118 -0.447 RESID 726 (D): N 127.302 127.302 122.460 4.842 RESID 726 (D): HA 4.191 4.191 4.424 -0.233 RESID 726 (D): C 174.291 174.291 175.790 -1.499 RESID 726 (D): CA 56.022 56.022 55.770 0.252 RESID 726 (D): CB 39.391 39.391 39.694 -0.304 RESID 726 (D): H 9.485 9.485 8.836 0.649 RESID 727 (N): N 110.250 110.250 113.422 -3.172 RESID 727 (N): HA 4.223 4.223 4.299 -0.076 RESID 727 (N): C 173.825 173.825 173.439 0.386 RESID 727 (N): CA 54.672 54.672 54.465 0.207 RESID 727 (N): CB 37.344 37.344 38.073 -0.729 RESID 727 (N): H 8.344 8.344 8.662 -0.318 RESID 728 (W): N 119.098 119.098 115.475 3.623 RESID 728 (W): HA 5.316 5.316 4.880 0.436 RESID 728 (W): C 174.989 174.989 174.434 0.555 RESID 728 (W): CA 56.712 56.712 56.553 0.159 RESID 728 (W): CB 33.343 33.343 32.587 0.755 RESID 728 (W): H 8.050 8.050 7.714 0.336 RESID 729 (I): N 121.706 121.706 121.485 0.221 RESID 729 (I): HA 5.512 5.512 4.836 0.676 RESID 729 (I): C 175.265 175.265 173.798 1.467 RESID 729 (I): CA 58.794 58.794 59.384 -0.590 RESID 729 (I): CB 41.091 41.091 40.834 0.257 RESID 729 (I): H 9.298 9.298 8.855 0.443 RESID 730 (H): N 121.063 121.063 123.830 -2.767 RESID 730 (H): HA 5.151 5.151 5.164 -0.013 RESID 730 (H): C 173.774 173.774 174.338 -0.564 RESID 730 (H): CA 56.519 56.519 55.414 1.105 RESID 730 (H): CB 32.509 32.509 31.948 0.561 RESID 730 (H): H 9.024 9.024 8.328 0.696 RESID 731 (I): N 112.363 112.363 116.351 -3.988 RESID 731 (I): HA 4.896 4.896 4.686 0.210 RESID 731 (I): CA 62.302 62.302 62.356 -0.054 RESID 731 (I): CB 39.387 39.387 38.987 0.400 RESID 731 (I): H 9.425 9.425 9.016 0.409 RESID 732 (T): N 117.292 117.292 113.172 4.120 RESID 732 (T): HA 4.679 4.679 4.510 0.169 RESID 732 (T): C 173.467 173.467 173.705 -0.238 RESID 732 (T): CA 59.795 59.795 60.638 -0.843 RESID 732 (T): CB 69.896 69.896 70.685 -0.789 RESID 732 (T): H 8.421 8.421 7.754 0.667 RESID 733 (E): N 123.689 123.689 120.687 3.002 RESID 733 (E): HA 2.974 2.974 4.203 -1.229 RESID 733 (E): C 175.819 175.819 175.502 0.317 RESID 733 (E): CA 58.898 58.898 56.617 2.281 RESID 733 (E): CB 28.991 28.991 29.313 -0.322 RESID 733 (E): H 8.615 8.615 8.615 0.000 RESID 734 (A): N 117.705 117.705 121.827 -4.122 RESID 734 (A): HA 3.912 3.912 4.214 -0.302 RESID 734 (A): C 177.024 177.024 177.188 -0.164 RESID 734 (A): CA 53.262 53.262 52.768 0.494 RESID 734 (A): CB 19.797 19.797 20.014 -0.217 RESID 734 (A): H 7.654 7.654 8.030 -0.376 RESID 735 (K): N 119.239 119.239 117.933 1.306 RESID 735 (K): HA 4.091 4.091 4.237 -0.146 RESID 735 (K): C 172.048 172.048 173.841 -1.793 RESID 735 (K): CA 54.373 54.373 55.795 -1.422 RESID 735 (K): CB 33.343 33.343 35.898 -2.555 RESID 735 (K): H 7.214 7.214 8.048 -0.834 RESID 736 (K): N 123.194 123.194 121.060 2.134 RESID 736 (K): HA 4.737 4.737 4.831 -0.094 RESID 736 (K): C 174.901 174.901 175.033 -0.132 RESID 736 (K): CA 54.703 54.703 54.554 0.149 RESID 736 (K): CB 35.093 35.093 34.633 0.460 RESID 736 (K): H 7.850 7.850 7.780 0.070 RESID 737 (F): N 117.645 117.645 118.439 -0.794 RESID 737 (F): HA 4.926 4.926 5.084 -0.158 RESID 737 (F): C 175.500 175.500 174.983 0.517 RESID 737 (F): CA 56.913 56.913 57.514 -0.601 RESID 737 (F): CB 43.468 43.468 43.156 0.312 RESID 737 (F): H 9.079 9.079 9.065 0.014 RESID 738 (D): N 119.264 119.264 121.369 -2.105 RESID 738 (D): HA 4.717 4.717 3.991 0.726 RESID 738 (D): C 176.014 176.014 175.916 0.098 RESID 738 (D): CA 55.645 55.645 55.819 -0.173 RESID 738 (D): CB 41.720 41.720 41.632 0.089 RESID 738 (D): H 9.332 9.332 9.142 0.190 RESID 739 (S): N 108.541 108.541 113.376 -4.835 RESID 739 (S): HA 4.649 4.649 4.742 -0.093 RESID 739 (S): C 173.719 173.719 174.372 -0.653 RESID 739 (S): CA 57.148 57.148 57.419 -0.271 RESID 739 (S): CB 66.475 66.475 66.392 0.083 RESID 739 (S): H 7.379 7.379 7.892 -0.513 RESID 740 (L): N 122.926 122.926 124.826 -1.900 RESID 740 (L): HA 3.756 3.756 3.910 -0.154 RESID 740 (L): C 177.267 177.267 177.638 -0.371 RESID 740 (L): CA 57.834 57.834 57.917 -0.083 RESID 740 (L): CB 40.583 40.583 41.516 -0.933 RESID 740 (L): H 8.939 8.939 8.855 0.084 RESID 741 (L): N 116.722 116.722 119.185 -2.463 RESID 741 (L): HA 3.775 3.775 3.892 -0.117 RESID 741 (L): C 177.528 177.528 178.791 -1.263 RESID 741 (L): CA 58.139 58.139 58.496 -0.357 RESID 741 (L): CB 41.677 41.677 41.111 0.566 RESID 741 (L): H 7.814 7.814 7.658 0.156 RESID 742 (E): N 116.747 116.747 119.152 -2.405 RESID 742 (E): HA 3.867 3.867 3.938 -0.071 RESID 742 (E): C 178.282 178.282 178.968 -0.686 RESID 742 (E): CA 59.139 59.139 59.657 -0.518 RESID 742 (E): CB 30.433 30.433 29.369 1.064 RESID 742 (E): H 7.541 7.541 7.970 -0.429 RESID 743 (L): N 122.157 122.157 120.201 1.956 RESID 743 (L): HA 1.963 1.963 2.337 -0.373 RESID 743 (L): C 177.315 177.315 178.549 -1.234 RESID 743 (L): CA 58.739 58.739 57.650 1.089 RESID 743 (L): CB 41.715 41.715 41.951 -0.236 RESID 743 (L): H 7.076 7.076 7.218 -0.142 RESID 744 (V): N 119.754 119.754 118.342 1.412 RESID 744 (V): HA 2.790 2.790 3.439 -0.649 RESID 744 (V): C 177.621 177.621 178.057 -0.436 RESID 744 (V): CA 66.844 66.844 67.004 -0.160 RESID 744 (V): CB 30.965 30.965 31.469 -0.504 RESID 744 (V): H 8.116 8.116 7.810 0.306 RESID 745 (E): N 116.169 116.169 120.064 -3.895 RESID 745 (E): HA 3.715 3.715 4.132 -0.417 RESID 745 (E): C 179.560 179.560 179.169 0.391 RESID 745 (E): CA 59.322 59.322 59.427 -0.105 RESID 745 (E): CB 29.086 29.086 29.596 -0.510 RESID 745 (E): H 8.168 8.168 8.757 -0.589 RESID 746 (Y): N 120.022 120.022 120.689 -0.667 RESID 746 (Y): HA 4.093 4.093 4.228 -0.135 RESID 746 (Y): C 180.010 180.010 178.107 1.903 RESID 746 (Y): CA 62.594 62.594 61.826 0.768 RESID 746 (Y): CB 38.828 38.828 38.767 0.060 RESID 746 (Y): H 7.774 7.774 8.256 -0.482 RESID 747 (Y): N 118.480 118.480 117.256 1.224 RESID 747 (Y): HA 5.055 5.055 4.225 0.830 RESID 747 (Y): C 175.796 175.796 178.559 -2.763 RESID 747 (Y): CA 61.137 61.137 61.688 -0.551 RESID 747 (Y): CB 36.930 36.930 37.938 -1.008 RESID 747 (Y): H 7.782 7.782 7.935 -0.153 RESID 748 (Q): N 118.696 118.696 118.325 0.371 RESID 748 (Q): HA 4.389 4.389 3.780 0.609 RESID 748 (Q): C 177.777 177.777 176.236 1.541 RESID 748 (Q): CA 57.717 57.717 58.990 -1.273 RESID 748 (Q): CB 28.520 28.520 29.073 -0.552 RESID 748 (Q): H 7.838 7.838 8.261 -0.423 RESID 749 (C): N 111.118 111.118 111.588 -0.470 RESID 749 (C): HA 4.602 4.602 4.474 0.128 RESID 749 (C): C 172.887 172.887 173.476 -0.589 RESID 749 (C): CA 57.434 57.434 56.477 0.957 RESID 749 (C): CB 29.266 29.266 26.731 2.535 RESID 749 (C): H 7.145 7.145 7.345 -0.200 RESID 750 (H): N 120.227 120.227 119.487 0.740 RESID 750 (H): HA 4.332 4.332 4.483 -0.151 RESID 750 (H): C 171.842 171.842 173.801 -1.959 RESID 750 (H): CA 55.077 55.077 54.928 0.149 RESID 750 (H): CB 29.376 29.376 33.271 -3.895 RESID 750 (H): H 7.470 7.470 7.600 -0.130 RESID 751 (S): N 113.120 113.120 115.832 -2.712 RESID 751 (S): HA 3.782 3.782 4.354 -0.572 RESID 751 (S): C 176.653 176.653 175.011 1.642 RESID 751 (S): CA 57.812 57.812 59.455 -1.643 RESID 751 (S): CB 62.783 62.783 64.032 -1.249 RESID 751 (S): H 8.404 8.404 8.658 -0.254 RESID 752 (L): N 127.293 127.293 124.071 3.222 RESID 752 (L): HA 4.069 4.069 4.771 -0.702 RESID 752 (L): C 177.524 177.524 177.644 -0.120 RESID 752 (L): CA 57.396 57.396 55.555 1.841 RESID 752 (L): CB 42.487 42.487 41.843 0.644 RESID 752 (L): H 8.553 8.553 8.932 -0.379 RESID 753 (K): N 122.249 122.249 119.544 2.705 RESID 753 (K): HA 4.328 4.328 4.393 -0.065 RESID 753 (K): C 176.426 176.426 178.196 -1.770 RESID 753 (K): CA 57.554 57.554 58.609 -1.055 RESID 753 (K): CB 32.174 32.174 31.495 0.679 RESID 753 (K): H 8.303 8.303 7.983 0.320 RESID 754 (E): N 115.401 115.401 118.093 -2.692 RESID 754 (E): HA 4.085 4.085 4.060 0.025 RESID 754 (E): C 176.838 176.838 177.419 -0.581 RESID 754 (E): CA 58.097 58.097 58.540 -0.443 RESID 754 (E): CB 29.500 29.500 29.499 0.001 RESID 754 (E): H 7.188 7.188 8.248 -1.060 RESID 755 (S): N 113.852 113.852 111.998 1.854 RESID 755 (S): HA 4.402 4.402 4.492 -0.090 RESID 755 (S): C 172.067 172.067 174.283 -2.216 RESID 755 (S): CA 59.448 59.448 59.555 -0.107 RESID 755 (S): CB 65.680 65.680 65.224 0.456 RESID 755 (S): H 7.838 7.838 7.811 0.027 RESID 756 (F): N 121.742 121.742 121.867 -0.125 RESID 756 (F): HA 4.570 4.570 4.758 -0.188 RESID 756 (F): C 174.941 174.941 175.478 -0.537 RESID 756 (F): CA 56.748 56.748 56.828 -0.080 RESID 756 (F): CB 40.281 40.281 40.009 0.272 RESID 756 (F): H 8.223 8.223 8.815 -0.592 RESID 757 (K): N 122.713 122.713 125.192 -2.479 RESID 757 (K): HA 4.071 4.071 4.120 -0.049 RESID 757 (K): C 176.793 176.793 177.188 -0.395 RESID 757 (K): CA 59.157 59.157 59.003 0.154 RESID 757 (K): CB 32.333 32.333 32.203 0.130 RESID 757 (K): H 8.388 8.388 8.772 -0.384 RESID 758 (Q): N 114.972 114.972 117.626 -2.654 RESID 758 (Q): HA 4.161 4.161 4.399 -0.238 RESID 758 (Q): C 175.591 175.591 174.939 0.652 RESID 758 (Q): CA 56.469 56.469 55.458 1.011 RESID 758 (Q): CB 27.987 27.987 28.993 -1.006 RESID 758 (Q): H 8.662 8.662 8.255 0.407 RESID 759 (L): N 124.472 124.472 121.610 2.862 RESID 759 (L): HA 3.679 3.679 4.525 -0.846 RESID 759 (L): C 173.228 173.228 173.978 -0.750 RESID 759 (L): CA 52.325 52.325 55.320 -2.995 RESID 759 (L): CB 41.512 41.512 44.325 -2.813 RESID 759 (L): H 7.884 7.884 7.837 0.047 RESID 760 (D): N 119.321 119.321 124.247 -4.926 RESID 760 (D): HA 4.485 4.485 4.802 -0.317 RESID 760 (D): C 173.467 173.467 174.486 -1.019 RESID 760 (D): CA 52.125 52.125 53.658 -1.533 RESID 760 (D): CB 39.028 39.028 40.959 -1.931 RESID 760 (D): H 6.594 6.594 8.375 -1.781 RESID 761 (T): N 117.213 117.213 116.435 0.778 RESID 761 (T): HA 4.643 4.643 4.297 0.346 RESID 761 (T): C 172.158 172.158 173.923 -1.765 RESID 761 (T): CA 60.197 60.197 59.985 0.212 RESID 761 (T): CB 69.046 69.046 68.725 0.321 RESID 761 (T): H 7.637 7.637 7.611 0.026 RESID 762 (T): N 114.193 114.193 117.522 -3.329 RESID 762 (T): HA 4.569 4.569 4.056 0.513 RESID 762 (T): C 175.698 175.698 174.889 0.809 RESID 762 (T): CA 60.808 60.808 61.937 -1.129 RESID 762 (T): CB 70.636 70.636 69.671 0.966 RESID 762 (T): H 7.284 7.284 7.945 -0.661 RESID 763 (L): N 117.473 117.473 122.696 -5.223 RESID 763 (L): HA 3.463 3.463 3.783 -0.320 RESID 763 (L): C 174.348 174.348 176.828 -2.480 RESID 763 (L): CA 53.982 53.982 54.974 -0.992 RESID 763 (L): CB 35.683 35.683 39.231 -3.548 RESID 763 (L): H 8.093 8.093 8.312 -0.219 RESID 764 (K): N 127.491 127.491 124.578 2.913 RESID 764 (K): HA 3.958 3.958 3.826 0.132 RESID 764 (K): C 176.734 176.734 176.289 0.445 RESID 764 (K): CA 59.696 59.696 59.000 0.696 RESID 764 (K): CB 35.167 35.167 33.220 1.947 RESID 764 (K): H 7.118 7.118 7.975 -0.857 RESID 765 (Y): N 115.804 115.804 114.172 1.632 RESID 765 (Y): HA 5.464 5.464 4.895 0.569 RESID 765 (Y): C 172.048 172.048 172.373 -0.325 RESID 765 (Y): CA 52.519 52.519 55.366 -2.847 RESID 765 (Y): CB 40.376 40.376 38.879 1.498 RESID 765 (Y): H 7.848 7.848 8.107 -0.259 RESID 766 (P): HA 3.626 3.626 4.344 -0.718 RESID 766 (P): C 180.469 180.469 176.511 3.958 RESID 767 (Y): N 122.791 122.791 116.844 5.947 RESID 767 (Y): HA 3.784 3.784 3.800 -0.016 RESID 767 (Y): C 174.575 174.575 177.089 -2.514 RESID 767 (Y): CA 60.986 60.986 60.060 0.926 RESID 767 (Y): CB 37.626 37.626 37.356 0.270 RESID 767 (Y): H 8.306 8.306 8.076 0.230 RESID 768 (K): N 118.817 118.817 119.253 -0.436 RESID 768 (K): HA 3.903 3.903 3.690 0.213 RESID 768 (K): C 176.259 176.259 177.206 -0.947 RESID 768 (K): CA 56.595 56.595 58.779 -2.184 RESID 768 (K): CB 32.605 32.605 31.971 0.634 RESID 768 (K): H 6.785 6.785 7.929 -1.144 RESID 769 (S): N 114.539 114.539 109.997 4.542 RESID 769 (S): HA 4.317 4.317 4.450 -0.133 RESID 769 (S): C 174.092 174.092 173.562 0.530 RESID 769 (S): CA 58.647 58.647 58.706 -0.059 RESID 769 (S): CB 63.883 63.883 64.672 -0.790 RESID 769 (S): H 7.765 7.765 7.974 -0.209 RESID 770 (R): N 122.458 122.458 121.801 0.657 RESID 770 (R): HA 4.322 4.322 4.363 -0.041 RESID 770 (R): C 175.130 175.130 175.083 0.047 RESID 770 (R): CA 55.664 55.664 56.544 -0.880 RESID 770 (R): CB 30.880 30.880 29.428 1.452 RESID 770 (R): H 8.082 8.082 8.224 -0.142 N HA C CA CB H RESID 662 (P): ----- -0.049 1.047 -0.346 -0.031 ----- RESID 663 (S): -1.565 -0.243 0.127 1.196 -0.938 0.418 RESID 664 (R): 0.682 -0.008 0.367 -1.093 0.055 0.037 RESID 665 (E): 1.707 -0.099 -0.802 0.521 -0.998 -0.090 RESID 666 (I): 4.673 -0.443 -0.574 -0.012 0.367 -0.166 RESID 667 (D): 0.152 -0.128 0.777 -1.289 -0.633 -0.342 RESID 668 (Y): 4.792 -0.039 -0.332 0.336 -1.568 0.451 RESID 669 (T): -2.485 0.938 0.124 0.458 0.969 0.325 RESID 670 (A): -0.711 -0.062 0.123 -0.550 0.410 -0.235 RESID 671 (Y): -0.047 0.005 1.554 0.243 -0.763 0.125 RESID 672 (P): ----- 0.101 -3.082 -1.128 -0.709 ----- RESID 673 (W): -6.117 0.128 -1.825 -3.062 3.901 -1.279 RESID 674 (F): 3.768 0.275 -0.824 0.533 -0.252 -0.428 RESID 675 (A): 4.902 0.269 0.073 -0.680 1.200 1.061 RESID 676 (G): ----- ----- 1.177 1.805 ----- ----- RESID 677 (N): 3.726 -0.354 -0.230 -0.090 -0.928 0.063 RESID 678 (M): 0.795 -0.505 0.639 1.597 0.506 -0.709 RESID 679 (E): 5.581 -0.408 0.643 0.773 -0.524 0.223 RESID 680 (R): 4.448 -0.694 -0.902 0.863 -0.263 0.467 RESID 681 (Q): -0.584 -0.132 -0.076 0.743 -0.064 0.537 RESID 682 (Q): 0.323 -0.022 -0.332 -0.361 -0.214 -1.301 RESID 683 (T): -0.051 -0.249 ----- -0.165 -0.869 -0.313 RESID 684 (D): 2.080 -0.173 1.057 0.523 -1.208 0.538 RESID 685 (N): -0.932 -0.312 -0.710 0.892 -0.425 -0.254 RESID 686 (L): 0.123 -0.122 1.677 -0.093 0.451 0.200 RESID 687 (L): 1.435 -0.767 0.783 2.657 2.627 0.564 RESID 688 (K): -0.776 -0.425 0.184 2.021 -0.328 0.226 RESID 689 (S): -1.837 -0.278 0.845 1.538 -0.438 -0.521 RESID 690 (H): -1.256 -0.086 -0.463 -0.970 -0.095 0.235 RESID 691 (A): -1.888 -0.071 2.365 -0.450 0.361 -0.126 RESID 692 (S): 1.467 -0.307 0.322 1.081 1.020 0.539 RESID 693 (G): -0.034 ----- 2.024 -0.271 ----- 1.452 RESID 694 (T): 2.159 0.164 -0.317 1.985 -2.180 0.723 RESID 695 (Y): -0.845 0.484 -1.312 0.407 2.634 -0.210 RESID 696 (L): -0.519 -0.030 -0.306 -0.493 0.013 0.854 RESID 697 (I): 1.794 0.398 -1.397 -0.428 -0.846 0.846 RESID 698 (R): -3.671 0.827 -0.591 -1.732 0.353 0.753 RESID 699 (E): 2.505 0.226 0.970 -0.254 -0.826 0.088 RESID 700 (R): -2.023 0.065 ----- ----- ----- 0.328 RESID 701 (P): ----- -0.288 0.684 0.963 -0.030 ----- RESID 702 (A): -1.733 -0.018 1.939 0.313 -1.062 1.115 RESID 703 (E): 0.537 0.193 0.204 ----- ----- -0.616 RESID 704 (A): -3.839 0.077 0.898 ----- ----- 0.200 RESID 705 (E): ----- 0.586 -1.661 ----- ----- -0.440 RESID 706 (R): -2.928 0.688 -0.593 ----- ----- -0.025 RESID 707 (F): 1.034 1.194 1.201 ----- ----- 0.806 RESID 708 (A): -0.984 0.110 0.992 0.248 -0.856 0.457 RESID 709 (I): -0.196 -0.186 -0.308 0.269 -0.151 1.042 RESID 710 (S): 1.386 0.364 -1.186 0.007 0.956 0.829 RESID 711 (I): -3.663 0.200 -0.599 -1.123 0.552 0.901 RESID 712 (K): 4.921 -0.407 -0.274 -0.124 -1.536 0.381 RESID 713 (F): 4.296 0.205 0.044 0.319 -1.372 0.722 RESID 714 (N): 0.228 -0.277 -0.152 1.157 -1.763 -0.260 RESID 715 (D): 3.839 0.309 0.254 -1.003 0.106 0.033 RESID 716 (E): 1.610 -0.010 -1.322 -0.099 0.375 0.183 RESID 717 (V): -4.981 0.111 0.068 0.106 0.362 -0.133 RESID 718 (K): 0.459 0.265 -0.378 -2.917 -0.423 0.857 RESID 719 (H): 0.324 0.535 0.574 0.226 2.876 -0.030 RESID 720 (I): 2.652 -0.003 -0.235 -0.537 2.794 1.028 RESID 721 (K): 0.736 -0.601 -0.625 1.683 -0.918 0.073 RESID 722 (V): -3.603 -0.328 -0.044 1.077 -1.225 -0.292 RESID 723 (V): 0.626 -0.195 -0.679 1.342 -1.262 0.678 RESID 724 (E): -0.364 0.167 -0.141 -0.978 1.282 -0.108 RESID 725 (K): 0.688 -0.148 -0.163 0.846 -0.315 -0.447 RESID 726 (D): 4.842 -0.233 -1.499 0.252 -0.304 0.649 RESID 727 (N): -3.172 -0.076 0.386 0.207 -0.729 -0.318 RESID 728 (W): 3.623 0.436 0.555 0.159 0.755 0.336 RESID 729 (I): 0.221 0.676 1.467 -0.590 0.257 0.443 RESID 730 (H): -2.767 -0.013 -0.564 1.105 0.561 0.696 RESID 731 (I): -3.988 0.210 ----- -0.054 0.400 0.409 RESID 732 (T): 4.120 0.169 -0.238 -0.843 -0.789 0.667 RESID 733 (E): 3.002 -1.229 0.317 2.281 -0.322 0.000 RESID 734 (A): -4.122 -0.302 -0.164 0.494 -0.217 -0.376 RESID 735 (K): 1.306 -0.146 -1.793 -1.422 -2.555 -0.834 RESID 736 (K): 2.134 -0.094 -0.132 0.149 0.460 0.070 RESID 737 (F): -0.794 -0.158 0.517 -0.601 0.312 0.014 RESID 738 (D): -2.105 0.726 0.098 -0.173 0.089 0.190 RESID 739 (S): -4.835 -0.093 -0.653 -0.271 0.083 -0.513 RESID 740 (L): -1.900 -0.154 -0.371 -0.083 -0.933 0.084 RESID 741 (L): -2.463 -0.117 -1.263 -0.357 0.566 0.156 RESID 742 (E): -2.405 -0.071 -0.686 -0.518 1.064 -0.429 RESID 743 (L): 1.956 -0.373 -1.234 1.089 -0.236 -0.142 RESID 744 (V): 1.412 -0.649 -0.436 -0.160 -0.504 0.306 RESID 745 (E): -3.895 -0.417 0.391 -0.105 -0.510 -0.589 RESID 746 (Y): -0.667 -0.135 1.903 0.768 0.060 -0.482 RESID 747 (Y): 1.224 0.830 -2.763 -0.551 -1.008 -0.153 RESID 748 (Q): 0.371 0.609 1.541 -1.273 -0.552 -0.423 RESID 749 (C): -0.470 0.128 -0.589 0.957 2.535 -0.200 RESID 750 (H): 0.740 -0.151 -1.959 0.149 -3.895 -0.130 RESID 751 (S): -2.712 -0.572 1.642 -1.643 -1.249 -0.254 RESID 752 (L): 3.222 -0.702 -0.120 1.841 0.644 -0.379 RESID 753 (K): 2.705 -0.065 -1.770 -1.055 0.679 0.320 RESID 754 (E): -2.692 0.025 -0.581 -0.443 0.001 -1.060 RESID 755 (S): 1.854 -0.090 -2.216 -0.107 0.456 0.027 RESID 756 (F): -0.125 -0.188 -0.537 -0.080 0.272 -0.592 RESID 757 (K): -2.479 -0.049 -0.395 0.154 0.130 -0.384 RESID 758 (Q): -2.654 -0.238 0.652 1.011 -1.006 0.407 RESID 759 (L): 2.862 -0.846 -0.750 -2.995 -2.813 0.047 RESID 760 (D): -4.926 -0.317 -1.019 -1.533 -1.931 -1.781 RESID 761 (T): 0.778 0.346 -1.765 0.212 0.321 0.026 RESID 762 (T): -3.329 0.513 0.809 -1.129 0.966 -0.661 RESID 763 (L): -5.223 -0.320 -2.480 -0.992 -3.548 -0.219 RESID 764 (K): 2.913 0.132 0.445 0.696 1.947 -0.857 RESID 765 (Y): 1.632 0.569 -0.325 -2.847 1.498 -0.259 RESID 766 (P): ----- -0.718 3.958 ----- ----- ----- RESID 767 (Y): 5.947 -0.016 -2.514 0.926 0.270 0.230 RESID 768 (K): -0.436 0.213 -0.947 -2.184 0.634 -1.144 RESID 769 (S): 4.542 -0.133 0.530 -0.059 -0.790 -0.209 RESID 770 (R): 0.657 -0.041 0.047 -0.880 1.452 -0.142 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 104 Average Difference: -0.170 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 112 Average Difference: 0.023 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 106 Average Difference: 0.125 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 103 Average Difference: 0.038 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 101 Average Difference: 0.088 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 105 Average Difference: -0.040 +/- 0.568 ppm