For BMRB entry 18182: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.109 1.456 RESID 660 (R): HA 4.630 4.630 4.475 0.155 RESID 660 (R): C 173.529 173.529 174.489 -0.960 RESID 660 (R): CA 53.869 53.869 56.119 -2.250 RESID 660 (R): CB 30.428 30.428 29.226 1.202 RESID 660 (R): H 8.295 8.295 8.254 0.041 RESID 661 (P): HA 4.672 4.672 4.638 0.034 RESID 662 (P): HA 4.412 4.412 4.529 -0.117 RESID 662 (P): C 177.096 177.096 176.332 0.764 RESID 662 (P): CA 63.296 63.296 62.646 0.650 RESID 662 (P): CB 32.022 32.022 30.619 1.403 RESID 663 (S): N 116.025 116.025 117.913 -1.888 RESID 663 (S): HA 4.374 4.374 4.590 -0.216 RESID 663 (S): C 174.815 174.815 173.801 1.014 RESID 663 (S): CA 58.797 58.797 57.202 1.595 RESID 663 (S): CB 64.024 64.024 63.009 1.015 RESID 663 (S): H 8.406 8.406 8.030 0.376 RESID 664 (R): N 122.062 122.062 121.112 0.950 RESID 664 (R): HA 4.379 4.379 4.587 -0.208 RESID 664 (R): C 175.958 175.958 175.621 0.337 RESID 664 (R): CA 56.136 56.136 55.228 0.908 RESID 664 (R): CB 30.712 30.712 29.708 1.004 RESID 664 (R): H 8.371 8.371 7.443 0.928 RESID 665 (E): N 122.160 122.160 119.611 2.549 RESID 665 (E): HA 4.313 4.313 4.165 0.148 RESID 665 (E): C 175.842 175.842 174.904 0.938 RESID 665 (E): CA 56.410 56.410 56.826 -0.416 RESID 665 (E): CB 29.972 29.972 30.504 -0.532 RESID 665 (E): H 8.352 8.352 8.554 -0.202 RESID 666 (I): N 123.828 123.828 123.723 0.105 RESID 666 (I): HA 3.840 3.840 4.283 -0.443 RESID 666 (I): C 174.373 174.373 175.128 -0.755 RESID 666 (I): CA 60.927 60.927 60.875 0.052 RESID 666 (I): CB 39.541 39.541 38.921 0.620 RESID 666 (I): H 7.938 7.938 8.357 -0.419 RESID 667 (D): N 124.338 124.338 127.121 -2.783 RESID 667 (D): HA 4.619 4.619 4.943 -0.324 RESID 667 (D): C 177.006 177.006 175.730 1.276 RESID 667 (D): CA 52.052 52.052 53.392 -1.340 RESID 667 (D): CB 40.364 40.364 42.415 -2.051 RESID 667 (D): H 8.111 8.111 8.603 -0.492 RESID 668 (Y): N 125.199 125.199 122.165 3.034 RESID 668 (Y): HA 4.188 4.188 4.684 -0.496 RESID 668 (Y): C 175.947 175.947 177.376 -1.429 RESID 668 (Y): CA 60.683 60.683 59.758 0.925 RESID 668 (Y): CB 36.236 36.236 39.040 -2.804 RESID 668 (Y): H 8.495 8.495 9.042 -0.547 RESID 669 (T): N 108.617 108.617 112.258 -3.641 RESID 669 (T): HA 4.148 4.148 3.040 1.108 RESID 669 (T): C 175.184 175.184 175.178 0.006 RESID 669 (T): CA 65.022 65.022 63.885 1.137 RESID 669 (T): CB 69.280 69.280 68.550 0.730 RESID 669 (T): H 8.011 8.011 7.807 0.204 RESID 670 (A): N 121.275 121.275 122.389 -1.114 RESID 670 (A): HA 4.076 4.076 4.038 0.038 RESID 670 (A): C 177.815 177.815 177.522 0.293 RESID 670 (A): CA 52.556 52.556 53.054 -0.498 RESID 670 (A): CB 18.874 18.874 18.236 0.638 RESID 670 (A): H 7.411 7.411 7.671 -0.260 RESID 671 (Y): N 117.883 117.883 117.476 0.407 RESID 671 (Y): HA 4.301 4.301 4.280 0.021 RESID 671 (Y): C 176.698 176.698 175.529 1.169 RESID 671 (Y): CA 56.986 56.986 56.110 0.876 RESID 671 (Y): CB 36.815 36.815 37.316 -0.501 RESID 671 (Y): H 7.538 7.538 7.217 0.321 RESID 672 (P): HA 4.356 4.356 4.287 0.069 RESID 672 (P): C 173.452 173.452 176.315 -2.863 RESID 672 (P): CA 64.323 64.323 64.186 0.137 RESID 672 (P): CB 31.223 31.223 31.995 -0.772 RESID 673 (W): N 110.044 110.044 113.598 -3.554 RESID 673 (W): HA 4.792 4.792 4.833 -0.041 RESID 673 (W): C 175.577 175.577 174.824 0.753 RESID 673 (W): CA 53.157 53.157 54.272 -1.115 RESID 673 (W): CB 32.373 32.373 28.249 4.124 RESID 673 (W): H 6.229 6.229 7.207 -0.978 RESID 674 (F): N 123.205 123.205 123.914 -0.709 RESID 674 (F): HA 5.171 5.171 4.776 0.395 RESID 674 (F): C 174.832 174.832 174.359 0.473 RESID 674 (F): CA 59.872 59.872 57.011 2.861 RESID 674 (F): CB 40.208 40.208 39.256 0.952 RESID 674 (F): H 7.625 7.625 7.431 0.194 RESID 675 (A): N 130.669 130.669 130.476 0.193 RESID 675 (A): HA 4.948 4.948 4.763 0.185 RESID 675 (A): C 177.266 177.266 176.623 0.643 RESID 675 (A): CA 51.268 51.268 50.360 0.908 RESID 675 (A): CB 22.428 22.428 21.269 1.159 RESID 675 (A): H 9.097 9.097 8.282 0.815 RESID 676 (G): C 174.230 174.230 174.013 0.217 RESID 676 (G): CA 46.930 46.930 44.848 2.082 RESID 677 (N): N 124.910 124.910 120.317 4.593 RESID 677 (N): HA 4.894 4.894 4.729 0.165 RESID 677 (N): C 174.597 174.597 174.538 0.059 RESID 677 (N): CA 52.942 52.942 53.289 -0.347 RESID 677 (N): CB 36.959 36.959 38.163 -1.204 RESID 677 (N): H 8.682 8.682 8.571 0.111 RESID 678 (M): N 122.347 122.347 122.017 0.330 RESID 678 (M): HA 4.115 4.115 4.548 -0.433 RESID 678 (M): C 175.451 175.451 175.918 -0.467 RESID 678 (M): CA 56.675 56.675 55.132 1.543 RESID 678 (M): CB 35.208 35.208 34.666 0.542 RESID 678 (M): H 7.006 7.006 7.754 -0.748 RESID 679 (E): N 124.989 124.989 122.243 2.746 RESID 679 (E): HA 4.291 4.291 4.404 -0.113 RESID 679 (E): C 178.232 178.232 177.018 1.214 RESID 679 (E): CA 56.127 56.127 56.550 -0.423 RESID 679 (E): CB 30.932 30.932 31.039 -0.107 RESID 679 (E): H 8.761 8.761 8.709 0.052 RESID 680 (R): N 125.521 125.521 122.426 3.095 RESID 680 (R): HA 3.336 3.336 4.056 -0.720 RESID 680 (R): C 177.707 177.707 178.215 -0.508 RESID 680 (R): CA 61.044 61.044 60.432 0.612 RESID 680 (R): CB 30.057 30.057 29.998 0.059 RESID 680 (R): H 9.406 9.406 8.794 0.612 RESID 681 (Q): N 117.320 117.320 118.052 -0.732 RESID 681 (Q): HA 4.065 4.065 4.094 -0.029 RESID 681 (Q): C 178.317 178.317 178.096 0.221 RESID 681 (Q): CA 59.751 59.751 58.705 1.046 RESID 681 (Q): CB 27.784 27.784 27.770 0.014 RESID 681 (Q): H 9.048 9.048 8.641 0.407 RESID 682 (Q): N 117.909 117.909 119.818 -1.909 RESID 682 (Q): HA 4.121 4.121 4.158 -0.037 RESID 682 (Q): C 178.190 178.190 178.529 -0.339 RESID 682 (Q): CA 58.743 58.743 58.996 -0.253 RESID 682 (Q): CB 28.315 28.315 28.338 -0.023 RESID 682 (Q): H 7.182 7.182 8.360 -1.178 RESID 683 (T): N 117.007 117.007 116.613 0.394 RESID 683 (T): HA 3.681 3.681 3.942 -0.261 RESID 683 (T): C 175.786 175.786 176.423 -0.637 RESID 683 (T): CA 67.702 67.702 68.008 -0.306 RESID 683 (T): CB 68.000 68.000 68.344 -0.344 RESID 683 (T): H 7.903 7.903 7.962 -0.059 RESID 684 (D): N 122.824 122.824 121.033 1.791 RESID 684 (D): HA 4.280 4.280 4.420 -0.140 RESID 684 (D): C 178.269 178.269 178.281 -0.012 RESID 684 (D): CA 58.136 58.136 57.401 0.735 RESID 684 (D): CB 40.178 40.178 40.898 -0.720 RESID 684 (D): H 8.430 8.430 7.871 0.559 RESID 685 (N): N 115.634 115.634 118.492 -2.858 RESID 685 (N): HA 4.359 4.359 4.533 -0.174 RESID 685 (N): C 177.065 177.065 178.088 -1.023 RESID 685 (N): CA 55.911 55.911 55.923 -0.012 RESID 685 (N): CB 38.506 38.506 39.013 -0.507 RESID 685 (N): H 7.647 7.647 7.723 -0.076 RESID 686 (L): N 120.594 120.594 122.004 -1.410 RESID 686 (L): HA 4.229 4.229 4.091 0.138 RESID 686 (L): C 179.502 179.502 178.691 0.811 RESID 686 (L): CA 57.980 57.980 58.347 -0.367 RESID 686 (L): CB 43.103 43.103 42.402 0.701 RESID 686 (L): H 8.093 8.093 8.537 -0.444 RESID 687 (L): N 115.149 115.149 117.740 -2.591 RESID 687 (L): HA 4.082 4.082 4.181 -0.099 RESID 687 (L): C 178.910 178.910 178.784 0.126 RESID 687 (L): CA 56.917 56.917 57.142 -0.225 RESID 687 (L): CB 42.898 42.898 41.794 1.105 RESID 687 (L): H 8.386 8.386 8.320 0.066 RESID 688 (K): N 118.086 118.086 118.101 -0.015 RESID 688 (K): HA 3.738 3.738 3.926 -0.188 RESID 688 (K): C 177.312 177.312 178.970 -1.658 RESID 688 (K): CA 60.509 60.509 59.496 1.013 RESID 688 (K): CB 32.090 32.090 32.191 -0.101 RESID 688 (K): H 7.752 7.752 7.648 0.104 RESID 689 (S): N 111.134 111.134 112.381 -1.247 RESID 689 (S): HA 4.460 4.460 4.342 0.118 RESID 689 (S): C 174.501 174.501 174.911 -0.410 RESID 689 (S): CA 58.559 58.559 59.873 -1.314 RESID 689 (S): CB 63.528 63.528 63.746 -0.218 RESID 689 (S): H 7.629 7.629 7.572 0.057 RESID 690 (H): N 120.218 120.218 119.832 0.386 RESID 690 (H): HA 4.656 4.656 4.516 0.140 RESID 690 (H): C 173.855 173.855 174.576 -0.721 RESID 690 (H): CA 56.219 56.219 57.230 -1.011 RESID 690 (H): CB 31.924 31.924 30.863 1.061 RESID 690 (H): H 7.701 7.701 7.241 0.460 RESID 691 (A): N 120.317 120.317 123.446 -3.129 RESID 691 (A): HA 4.331 4.331 4.700 -0.369 RESID 691 (A): C 179.494 179.494 177.215 2.279 RESID 691 (A): CA 51.850 51.850 51.244 0.606 RESID 691 (A): CB 20.045 20.045 20.393 -0.348 RESID 691 (A): H 8.453 8.453 8.747 -0.294 RESID 692 (S): N 117.274 117.274 114.394 2.880 RESID 692 (S): HA 4.089 4.089 4.260 -0.171 RESID 692 (S): C 175.336 175.336 175.703 -0.367 RESID 692 (S): CA 60.531 60.531 59.153 1.378 RESID 692 (S): CB 63.308 63.308 63.449 -0.141 RESID 692 (S): H 8.997 8.997 8.411 0.586 RESID 693 (G): N 113.573 113.573 112.019 1.554 RESID 693 (G): C 174.808 174.808 174.472 0.336 RESID 693 (G): CA 44.859 44.859 45.270 -0.411 RESID 693 (G): H 9.926 9.926 9.438 0.488 RESID 694 (T): N 121.076 121.076 120.224 0.852 RESID 694 (T): HA 5.962 5.962 5.323 0.639 RESID 694 (T): C 173.297 173.297 173.876 -0.579 RESID 694 (T): CA 63.612 63.612 64.520 -0.908 RESID 694 (T): CB 68.317 68.317 69.436 -1.119 RESID 694 (T): H 8.291 8.291 7.410 0.881 RESID 695 (Y): N 123.616 123.616 123.766 -0.150 RESID 695 (Y): HA 6.041 6.041 5.852 0.189 RESID 695 (Y): C 171.831 171.831 173.241 -1.410 RESID 695 (Y): CA 55.305 55.305 54.833 0.472 RESID 695 (Y): CB 44.359 44.359 41.887 2.472 RESID 695 (Y): H 8.805 8.805 8.941 -0.136 RESID 696 (L): N 115.449 115.449 113.969 1.480 RESID 696 (L): HA 5.159 5.159 5.195 -0.036 RESID 696 (L): C 174.331 174.331 174.711 -0.380 RESID 696 (L): CA 53.857 53.857 54.836 -0.979 RESID 696 (L): CB 46.893 46.893 45.971 0.922 RESID 696 (L): H 9.105 9.105 8.620 0.485 RESID 697 (I): N 121.911 121.911 119.461 2.450 RESID 697 (I): HA 5.419 5.419 5.084 0.335 RESID 697 (I): C 173.476 173.476 175.191 -1.715 RESID 697 (I): CA 59.925 59.925 60.452 -0.527 RESID 697 (I): CB 38.929 38.929 40.602 -1.673 RESID 697 (I): H 9.313 9.313 8.242 1.071 RESID 698 (R): N 122.878 122.878 125.568 -2.690 RESID 698 (R): HA 5.292 5.292 5.035 0.257 RESID 698 (R): C 174.308 174.308 174.916 -0.608 RESID 698 (R): CA 51.744 51.744 53.701 -1.957 RESID 698 (R): CB 33.517 33.517 33.434 0.083 RESID 698 (R): H 9.185 9.185 9.183 0.002 RESID 699 (E): N 122.405 122.405 119.845 2.560 RESID 699 (E): HA 4.897 4.897 4.331 0.566 RESID 699 (E): C 176.242 176.242 175.393 0.849 RESID 699 (E): CA 55.526 55.526 55.592 -0.065 RESID 699 (E): CB 32.133 32.133 32.365 -0.232 RESID 699 (E): H 8.634 8.634 8.076 0.558 RESID 700 (R): N 125.045 125.045 122.297 2.748 RESID 700 (R): HA 4.694 4.694 4.811 -0.117 RESID 700 (R): CB 31.573 31.573 31.093 0.479 RESID 700 (R): H 8.639 8.639 8.186 0.453 RESID 701 (P): HA 4.414 4.414 4.489 -0.075 RESID 701 (P): CA 63.411 63.411 62.779 0.631 RESID 701 (P): CB 30.498 30.498 29.806 0.692 RESID 702 (A): N 122.925 122.925 124.816 -1.891 RESID 702 (A): HA 4.322 4.322 4.440 -0.118 RESID 702 (A): C 176.610 176.610 177.536 -0.926 RESID 702 (A): CA 51.802 51.802 50.556 1.246 RESID 702 (A): CB 20.391 20.391 20.645 -0.254 RESID 702 (A): H 7.888 7.888 7.692 0.196 RESID 703 (E): N 118.799 118.799 119.709 -0.910 RESID 703 (E): HA 4.237 4.237 4.329 -0.092 RESID 703 (E): C 176.717 176.717 177.510 -0.793 RESID 703 (E): CA 56.901 56.901 58.154 -1.252 RESID 703 (E): CB 30.086 30.086 29.658 0.428 RESID 703 (E): H 7.947 7.947 8.824 -0.877 RESID 704 (A): N 120.631 120.631 121.819 -1.188 RESID 704 (A): HA 4.415 4.415 4.257 0.158 RESID 704 (A): C 178.411 178.411 177.101 1.310 RESID 704 (A): CA 54.208 54.208 53.549 0.659 RESID 704 (A): CB 19.243 19.243 18.986 0.257 RESID 704 (A): H 8.643 8.643 8.030 0.613 RESID 705 (E): N 119.341 119.341 116.688 2.653 RESID 705 (E): HA 4.856 4.856 4.937 -0.081 RESID 705 (E): C 176.013 176.013 175.780 0.233 RESID 705 (E): CA 54.858 54.858 55.519 -0.661 RESID 705 (E): CB 26.834 26.834 30.494 -3.660 RESID 705 (E): H 7.635 7.635 8.023 -0.388 RESID 706 (R): N 120.355 120.355 122.206 -1.851 RESID 706 (R): HA 3.965 3.965 4.592 -0.627 RESID 706 (R): C 175.117 175.117 175.675 -0.558 RESID 706 (R): CA 58.155 58.155 56.418 1.737 RESID 706 (R): CB 31.691 31.691 33.239 -1.548 RESID 706 (R): H 7.971 7.971 8.088 -0.117 RESID 707 (F): N 112.251 112.251 117.034 -4.783 RESID 707 (F): HA 5.905 5.905 4.902 1.003 RESID 707 (F): C 173.875 173.875 173.990 -0.115 RESID 707 (F): CA 54.809 54.809 56.969 -2.160 RESID 707 (F): CB 43.075 43.075 43.422 -0.346 RESID 707 (F): H 7.857 7.857 7.482 0.375 RESID 708 (A): N 118.730 118.730 122.448 -3.718 RESID 708 (A): HA 5.454 5.454 5.015 0.439 RESID 708 (A): C 176.479 176.479 175.217 1.262 RESID 708 (A): CA 50.842 50.842 50.878 -0.036 RESID 708 (A): CB 21.718 21.718 22.008 -0.290 RESID 708 (A): H 9.205 9.205 9.171 0.035 RESID 709 (I): N 120.037 120.037 123.420 -3.383 RESID 709 (I): HA 4.746 4.746 5.059 -0.313 RESID 709 (I): C 175.120 175.120 175.137 -0.017 RESID 709 (I): CA 60.723 60.723 60.065 0.658 RESID 709 (I): CB 40.300 40.300 41.540 -1.240 RESID 709 (I): H 9.262 9.262 9.043 0.219 RESID 710 (S): N 125.087 125.087 119.452 5.635 RESID 710 (S): HA 5.468 5.468 5.265 0.203 RESID 710 (S): C 172.060 172.060 172.369 -0.309 RESID 710 (S): CA 57.761 57.761 56.851 0.910 RESID 710 (S): CB 65.210 65.210 65.930 -0.720 RESID 710 (S): H 9.205 9.205 8.894 0.311 RESID 711 (I): N 121.753 121.753 123.101 -1.348 RESID 711 (I): HA 5.195 5.195 5.165 0.030 RESID 711 (I): C 173.070 173.070 172.922 0.148 RESID 711 (I): CA 57.755 57.755 59.723 -1.968 RESID 711 (I): CB 43.357 43.357 43.189 0.168 RESID 711 (I): H 8.989 8.989 8.563 0.426 RESID 712 (K): N 128.758 128.758 127.610 1.148 RESID 712 (K): HA 4.787 4.787 5.060 -0.273 RESID 712 (K): C 174.899 174.899 174.616 0.283 RESID 712 (K): CA 54.367 54.367 54.337 0.030 RESID 712 (K): CB 33.358 33.358 34.505 -1.147 RESID 712 (K): H 8.894 8.894 8.833 0.061 RESID 713 (F): N 130.369 130.369 126.728 3.641 RESID 713 (F): HA 4.947 4.947 4.832 0.115 RESID 713 (F): C 174.238 174.238 173.980 0.258 RESID 713 (F): CA 58.165 58.165 57.157 1.008 RESID 713 (F): CB 41.804 41.804 42.462 -0.658 RESID 713 (F): H 9.464 9.464 8.475 0.989 RESID 714 (N): N 125.719 125.719 125.077 0.642 RESID 714 (N): HA 3.941 3.941 4.307 -0.366 RESID 714 (N): C 174.003 174.003 174.375 -0.372 RESID 714 (N): CA 55.230 55.230 53.956 1.274 RESID 714 (N): CB 36.140 36.140 37.334 -1.194 RESID 714 (N): H 8.411 8.411 8.683 -0.272 RESID 715 (D): N 117.904 117.904 112.102 5.802 RESID 715 (D): HA 4.621 4.621 4.208 0.413 RESID 715 (D): C 174.858 174.858 175.100 -0.242 RESID 715 (D): CA 55.182 55.182 55.700 -0.518 RESID 715 (D): CB 40.886 40.886 40.055 0.831 RESID 715 (D): H 8.542 8.542 8.748 -0.206 RESID 716 (E): N 118.707 118.707 118.839 -0.132 RESID 716 (E): HA 4.710 4.710 4.605 0.105 RESID 716 (E): C 173.755 173.755 175.481 -1.726 RESID 716 (E): CA 55.047 55.047 55.398 -0.351 RESID 716 (E): CB 34.286 34.286 31.991 2.295 RESID 716 (E): H 7.889 7.889 7.438 0.451 RESID 717 (V): N 120.720 120.720 127.306 -6.586 RESID 717 (V): HA 4.430 4.430 4.182 0.248 RESID 717 (V): C 175.071 175.071 176.004 -0.933 RESID 717 (V): CA 62.139 62.139 62.710 -0.571 RESID 717 (V): CB 32.071 32.071 30.994 1.077 RESID 717 (V): H 8.536 8.536 8.654 -0.118 RESID 718 (K): N 126.403 126.403 128.129 -1.726 RESID 718 (K): HA 4.555 4.555 4.639 -0.084 RESID 718 (K): C 174.578 174.578 175.113 -0.535 RESID 718 (K): CA 53.117 53.117 53.727 -0.610 RESID 718 (K): CB 34.906 34.906 34.317 0.589 RESID 718 (K): H 8.879 8.879 8.764 0.115 RESID 719 (H): N 118.939 118.939 118.717 0.222 RESID 719 (H): HA 5.510 5.510 5.286 0.224 RESID 719 (H): C 174.482 174.482 174.916 -0.434 RESID 719 (H): CA 55.418 55.418 55.314 0.104 RESID 719 (H): CB 35.249 35.249 32.946 2.303 RESID 719 (H): H 8.846 8.846 8.446 0.400 RESID 720 (I): N 124.690 124.690 124.649 0.041 RESID 720 (I): HA 4.508 4.508 4.287 0.221 RESID 720 (I): C 176.221 176.221 174.689 1.532 RESID 720 (I): CA 60.283 60.283 60.326 -0.043 RESID 720 (I): CB 43.022 43.022 40.507 2.515 RESID 720 (I): H 9.704 9.704 9.201 0.503 RESID 721 (K): N 126.432 126.432 127.770 -1.338 RESID 721 (K): HA 4.135 4.135 4.401 -0.266 RESID 721 (K): C 174.783 174.783 175.316 -0.533 RESID 721 (K): CA 58.478 58.478 55.860 2.618 RESID 721 (K): CB 33.853 33.853 32.931 0.922 RESID 721 (K): H 9.100 9.100 8.660 0.440 RESID 722 (V): N 123.306 123.306 123.234 0.072 RESID 722 (V): HA 4.258 4.258 4.328 -0.070 RESID 722 (V): C 174.284 174.284 174.305 -0.021 RESID 722 (V): CA 61.293 61.293 61.234 0.059 RESID 722 (V): CB 32.546 32.546 32.822 -0.276 RESID 722 (V): H 8.441 8.441 8.028 0.413 RESID 723 (V): N 126.508 126.508 127.546 -1.038 RESID 723 (V): HA 4.282 4.282 4.303 -0.021 RESID 723 (V): C 174.127 174.127 174.498 -0.371 RESID 723 (V): CA 61.600 61.600 61.177 0.423 RESID 723 (V): CB 33.717 33.717 32.931 0.786 RESID 723 (V): H 8.462 8.462 8.154 0.308 RESID 724 (E): N 126.016 126.016 129.836 -3.820 RESID 724 (E): HA 5.226 5.226 5.242 -0.016 RESID 724 (E): C 175.409 175.409 174.941 0.468 RESID 724 (E): CA 54.751 54.751 55.124 -0.373 RESID 724 (E): CB 32.457 32.457 31.880 0.577 RESID 724 (E): H 8.619 8.619 8.758 -0.139 RESID 725 (K): N 125.813 125.813 124.983 0.830 RESID 725 (K): HA 4.497 4.497 4.496 0.001 RESID 725 (K): C 175.635 175.635 175.417 0.218 RESID 725 (K): CA 56.423 56.423 55.877 0.546 RESID 725 (K): CB 35.298 35.298 35.844 -0.546 RESID 725 (K): H 8.740 8.740 8.445 0.295 RESID 726 (D): N 126.958 126.958 120.863 6.095 RESID 726 (D): HA 4.231 4.231 4.275 -0.044 RESID 726 (D): C 174.341 174.341 174.926 -0.585 RESID 726 (D): CA 56.253 56.253 55.474 0.778 RESID 726 (D): CB 39.499 39.499 39.715 -0.216 RESID 726 (D): H 9.499 9.499 9.170 0.329 RESID 727 (N): N 110.214 110.214 113.211 -2.997 RESID 727 (N): HA 4.265 4.265 4.162 0.103 RESID 727 (N): C 173.779 173.779 173.043 0.736 RESID 727 (N): CA 54.689 54.689 54.608 0.082 RESID 727 (N): CB 37.488 37.488 37.297 0.191 RESID 727 (N): H 8.348 8.348 8.522 -0.174 RESID 728 (W): N 119.007 119.007 114.597 4.410 RESID 728 (W): HA 5.390 5.390 5.142 0.248 RESID 728 (W): C 174.779 174.779 174.970 -0.191 RESID 728 (W): CA 56.826 56.826 55.297 1.529 RESID 728 (W): CB 33.555 33.555 32.458 1.097 RESID 728 (W): H 8.063 8.063 7.457 0.606 RESID 729 (I): N 122.016 122.016 120.975 1.041 RESID 729 (I): HA 5.600 5.600 5.004 0.596 RESID 729 (I): C 175.184 175.184 174.141 1.043 RESID 729 (I): CA 58.854 58.854 59.532 -0.679 RESID 729 (I): CB 41.596 41.596 40.970 0.626 RESID 729 (I): H 9.378 9.378 8.918 0.460 RESID 730 (H): N 121.306 121.306 121.620 -0.314 RESID 730 (H): HA 5.218 5.218 5.199 0.019 RESID 730 (H): C 173.714 173.714 174.406 -0.692 RESID 730 (H): CA 56.642 56.642 55.712 0.930 RESID 730 (H): CB 32.505 32.505 31.636 0.869 RESID 730 (H): H 9.048 9.048 8.762 0.286 RESID 731 (I): N 112.643 112.643 117.144 -4.501 RESID 731 (I): HA 4.937 4.937 4.424 0.513 RESID 731 (I): C 175.442 175.442 175.575 -0.133 RESID 731 (I): CA 62.678 62.678 62.132 0.546 RESID 731 (I): CB 39.406 39.406 39.024 0.382 RESID 731 (I): H 9.499 9.499 8.811 0.688 RESID 732 (T): N 115.752 115.752 111.651 4.101 RESID 732 (T): HA 4.812 4.812 4.513 0.299 RESID 732 (T): C 173.575 173.575 174.283 -0.708 RESID 732 (T): CA 58.650 58.650 59.830 -1.180 RESID 732 (T): CB 70.177 70.177 71.499 -1.321 RESID 732 (T): H 8.364 8.364 7.739 0.625 RESID 733 (E): N 124.910 124.910 119.760 5.150 RESID 733 (E): HA 2.973 2.973 4.575 -1.602 RESID 733 (E): C 175.609 175.609 175.402 0.207 RESID 733 (E): CA 58.662 58.662 56.354 2.308 RESID 733 (E): CB 28.963 28.963 29.266 -0.303 RESID 733 (E): H 8.754 8.754 8.850 -0.096 RESID 734 (A): N 117.847 117.847 121.627 -3.780 RESID 734 (A): HA 3.940 3.940 4.420 -0.480 RESID 734 (A): C 177.033 177.033 177.161 -0.128 RESID 734 (A): CA 53.174 53.174 52.801 0.373 RESID 734 (A): CB 19.493 19.493 20.576 -1.083 RESID 734 (A): H 7.538 7.538 8.146 -0.608 RESID 735 (K): N 119.518 119.518 119.887 -0.369 RESID 735 (K): HA 4.111 4.111 4.540 -0.429 RESID 735 (K): C 171.953 171.953 174.391 -2.438 RESID 735 (K): CA 54.699 54.699 55.375 -0.676 RESID 735 (K): CB 33.285 33.285 34.970 -1.685 RESID 735 (K): H 7.326 7.326 8.220 -0.894 RESID 736 (K): N 123.200 123.200 117.946 5.254 RESID 736 (K): HA 4.731 4.731 4.401 0.330 RESID 736 (K): C 175.123 175.123 174.834 0.289 RESID 736 (K): CA 55.110 55.110 54.474 0.636 RESID 736 (K): CB 34.970 34.970 34.629 0.341 RESID 736 (K): H 7.893 7.893 7.717 0.176 RESID 737 (F): N 117.916 117.916 118.498 -0.582 RESID 737 (F): HA 4.994 4.994 4.613 0.381 RESID 737 (F): C 175.595 175.595 176.026 -0.431 RESID 737 (F): CA 56.941 56.941 57.208 -0.267 RESID 737 (F): CB 43.413 43.413 42.906 0.507 RESID 737 (F): H 9.121 9.121 8.624 0.497 RESID 738 (D): N 119.341 119.341 121.422 -2.081 RESID 738 (D): HA 4.749 4.749 5.069 -0.320 RESID 738 (D): C 176.035 176.035 175.647 0.388 RESID 738 (D): CA 55.712 55.712 55.855 -0.143 RESID 738 (D): CB 41.709 41.709 42.105 -0.396 RESID 738 (D): H 9.377 9.377 9.033 0.344 RESID 739 (S): N 108.518 108.518 112.305 -3.787 RESID 739 (S): HA 4.694 4.694 4.668 0.026 RESID 739 (S): C 173.791 173.791 174.147 -0.356 RESID 739 (S): CA 57.049 57.049 57.930 -0.881 RESID 739 (S): CB 66.839 66.839 65.065 1.774 RESID 739 (S): H 7.447 7.447 7.585 -0.138 RESID 740 (L): N 122.626 122.626 124.767 -2.141 RESID 740 (L): HA 3.811 3.811 4.110 -0.299 RESID 740 (L): C 177.172 177.172 177.415 -0.243 RESID 740 (L): CA 57.469 57.469 58.069 -0.600 RESID 740 (L): CB 40.819 40.819 42.131 -1.312 RESID 740 (L): H 8.969 8.969 8.743 0.226 RESID 741 (L): N 116.575 116.575 119.975 -3.400 RESID 741 (L): HA 3.837 3.837 3.878 -0.041 RESID 741 (L): C 177.492 177.492 178.031 -0.539 RESID 741 (L): CA 58.264 58.264 58.521 -0.257 RESID 741 (L): CB 41.929 41.929 41.424 0.505 RESID 741 (L): H 7.770 7.770 8.067 -0.297 RESID 742 (E): N 116.865 116.865 118.461 -1.596 RESID 742 (E): HA 3.918 3.918 3.914 0.004 RESID 742 (E): C 178.252 178.252 178.871 -0.619 RESID 742 (E): CA 59.391 59.391 59.499 -0.108 RESID 742 (E): CB 30.459 30.459 29.168 1.291 RESID 742 (E): H 7.585 7.585 8.268 -0.683 RESID 743 (L): N 122.164 122.164 120.523 1.641 RESID 743 (L): HA 2.028 2.028 2.253 -0.225 RESID 743 (L): C 177.335 177.335 178.298 -0.963 RESID 743 (L): CA 58.771 58.771 57.154 1.617 RESID 743 (L): CB 41.827 41.827 41.740 0.087 RESID 743 (L): H 7.109 7.109 7.070 0.039 RESID 744 (V): N 119.760 119.760 118.645 1.115 RESID 744 (V): HA 2.853 2.853 3.275 -0.422 RESID 744 (V): C 177.675 177.675 177.552 0.123 RESID 744 (V): CA 67.113 67.113 66.891 0.222 RESID 744 (V): CB 31.111 31.111 31.368 -0.257 RESID 744 (V): H 8.113 8.113 8.247 -0.134 RESID 745 (E): N 116.227 116.227 118.993 -2.766 RESID 745 (E): HA 3.762 3.762 3.735 0.027 RESID 745 (E): C 179.530 179.530 178.586 0.944 RESID 745 (E): CA 59.438 59.438 59.199 0.239 RESID 745 (E): CB 29.152 29.152 28.705 0.447 RESID 745 (E): H 8.182 8.182 8.475 -0.293 RESID 746 (Y): N 120.102 120.102 120.462 -0.360 RESID 746 (Y): HA 4.147 4.147 3.895 0.252 RESID 746 (Y): C 179.970 179.970 177.992 1.978 RESID 746 (Y): CA 62.730 62.730 61.972 0.758 RESID 746 (Y): CB 38.888 38.888 38.422 0.466 RESID 746 (Y): H 7.795 7.795 7.532 0.263 RESID 747 (Y): N 118.508 118.508 117.302 1.206 RESID 747 (Y): HA 5.101 5.101 4.733 0.368 RESID 747 (Y): C 175.885 175.885 178.652 -2.767 RESID 747 (Y): CA 61.177 61.177 60.478 0.699 RESID 747 (Y): CB 37.043 37.043 38.135 -1.092 RESID 747 (Y): H 7.798 7.798 7.681 0.117 RESID 748 (Q): N 118.741 118.741 119.352 -0.611 RESID 748 (Q): HA 4.420 4.420 3.712 0.708 RESID 748 (Q): C 177.767 177.767 176.701 1.066 RESID 748 (Q): CA 57.871 57.871 58.796 -0.925 RESID 748 (Q): CB 28.673 28.673 28.670 0.003 RESID 748 (Q): H 7.925 7.925 8.194 -0.269 RESID 749 (C): N 111.312 111.312 113.065 -1.753 RESID 749 (C): HA 4.641 4.641 4.423 0.218 RESID 749 (C): C 173.010 173.010 174.692 -1.682 RESID 749 (C): CA 57.535 57.535 58.630 -1.095 RESID 749 (C): CB 29.179 29.179 29.567 -0.388 RESID 749 (C): H 7.178 7.178 7.158 0.020 RESID 750 (H): N 120.386 120.386 119.046 1.340 RESID 750 (H): HA 4.368 4.368 4.630 -0.262 RESID 750 (H): C 171.815 171.815 174.427 -2.612 RESID 750 (H): CA 55.168 55.168 54.048 1.120 RESID 750 (H): CB 29.306 29.306 30.784 -1.478 RESID 750 (H): H 7.540 7.540 7.904 -0.364 RESID 751 (S): N 113.259 113.259 118.037 -4.778 RESID 751 (S): HA 3.812 3.812 4.354 -0.542 RESID 751 (S): C 176.644 176.644 175.981 0.663 RESID 751 (S): CA 58.040 58.040 58.312 -0.272 RESID 751 (S): CB 62.954 62.954 63.963 -1.009 RESID 751 (S): H 8.397 8.397 8.873 -0.476 RESID 752 (L): N 127.166 127.166 126.613 0.553 RESID 752 (L): HA 4.140 4.140 4.490 -0.350 RESID 752 (L): C 177.462 177.462 177.815 -0.353 RESID 752 (L): CA 58.300 58.300 56.448 1.852 RESID 752 (L): CB 42.332 42.332 41.583 0.749 RESID 752 (L): H 8.580 8.580 8.494 0.086 RESID 753 (K): N 122.119 122.119 119.663 2.456 RESID 753 (K): HA 4.440 4.440 4.385 0.055 RESID 753 (K): C 176.253 176.253 178.815 -2.562 RESID 753 (K): CA 57.229 57.229 58.798 -1.569 RESID 753 (K): CB 32.344 32.344 31.779 0.565 RESID 753 (K): H 8.322 8.322 7.629 0.693 RESID 754 (E): N 115.310 115.310 118.906 -3.596 RESID 754 (E): HA 4.137 4.137 4.085 0.052 RESID 754 (E): C 176.704 176.704 178.042 -1.338 RESID 754 (E): CA 58.489 58.489 58.688 -0.199 RESID 754 (E): CB 29.677 29.677 29.263 0.414 RESID 754 (E): H 7.197 7.197 7.915 -0.718 RESID 755 (S): N 113.390 113.390 113.445 -0.055 RESID 755 (S): HA 4.583 4.583 4.345 0.238 RESID 755 (S): C 171.185 171.185 174.607 -3.422 RESID 755 (S): CA 59.569 59.569 59.458 0.112 RESID 755 (S): CB 66.435 66.435 64.548 1.887 RESID 755 (S): H 7.857 7.857 7.692 0.165 RESID 756 (F): N 121.328 121.328 121.399 -0.071 RESID 756 (F): HA 4.765 4.765 4.809 -0.044 RESID 756 (F): C 175.774 175.774 175.526 0.248 RESID 756 (F): CA 56.871 56.871 56.044 0.827 RESID 756 (F): CB 39.711 39.711 38.602 1.109 RESID 756 (F): H 8.409 8.409 8.498 -0.089 RESID 757 (K): N 121.656 121.656 124.992 -3.336 RESID 757 (K): HA 4.113 4.113 4.216 -0.103 RESID 757 (K): C 177.188 177.188 177.421 -0.233 RESID 757 (K): CA 59.736 59.736 58.922 0.813 RESID 757 (K): CB 32.356 32.356 32.177 0.179 RESID 757 (K): H 8.602 8.602 8.755 -0.153 RESID 758 (Q): N 115.783 115.783 117.679 -1.896 RESID 758 (Q): HA 4.383 4.383 4.192 0.191 RESID 758 (Q): C 175.849 175.849 176.141 -0.292 RESID 758 (Q): CA 55.832 55.832 57.383 -1.551 RESID 758 (Q): CB 28.317 28.317 28.970 -0.653 RESID 758 (Q): H 9.139 9.139 8.349 0.790 RESID 759 (L): N 124.876 124.876 119.694 5.182 RESID 759 (L): HA 3.692 3.692 4.562 -0.870 RESID 759 (L): C 173.219 173.219 175.329 -2.110 RESID 759 (L): CA 52.448 52.448 54.648 -2.200 RESID 759 (L): CB 41.988 41.988 44.080 -2.092 RESID 759 (L): H 7.924 7.924 7.691 0.233 RESID 760 (D): N 119.263 119.263 118.215 1.048 RESID 760 (D): HA 4.567 4.567 4.778 -0.211 RESID 760 (D): C 173.570 173.570 174.854 -1.284 RESID 760 (D): CA 51.875 51.875 53.699 -1.823 RESID 760 (D): CB 39.029 39.029 42.318 -3.289 RESID 760 (D): H 6.564 6.564 8.350 -1.786 RESID 761 (T): N 117.311 117.311 113.757 3.554 RESID 761 (T): HA 4.701 4.701 4.276 0.425 RESID 761 (T): C 172.169 172.169 172.574 -0.405 RESID 761 (T): CA 60.491 60.491 60.021 0.470 RESID 761 (T): CB 69.358 69.358 69.992 -0.634 RESID 761 (T): H 7.699 7.699 7.525 0.174 RESID 762 (T): N 114.211 114.211 114.020 0.191 RESID 762 (T): HA 4.603 4.603 4.505 0.098 RESID 762 (T): C 175.647 175.647 173.100 2.547 RESID 762 (T): CA 60.899 60.899 60.138 0.761 RESID 762 (T): CB 70.981 70.981 71.854 -0.873 RESID 762 (T): H 7.300 7.300 8.013 -0.713 RESID 763 (L): N 117.640 117.640 120.838 -3.198 RESID 763 (L): HA 3.523 3.523 3.894 -0.371 RESID 763 (L): C 174.500 174.500 176.541 -2.041 RESID 763 (L): CA 54.155 54.155 54.794 -0.639 RESID 763 (L): CB 35.747 35.747 40.471 -4.723 RESID 763 (L): H 8.113 8.113 8.001 0.112 RESID 764 (K): N 127.345 127.345 124.884 2.461 RESID 764 (K): HA 4.011 4.011 4.330 -0.319 RESID 764 (K): C 176.781 176.781 176.118 0.663 RESID 764 (K): CA 59.888 59.888 55.974 3.913 RESID 764 (K): CB 35.223 35.223 35.947 -0.724 RESID 764 (K): H 7.181 7.181 8.126 -0.945 RESID 765 (Y): N 115.756 115.756 119.084 -3.328 RESID 765 (Y): HA 5.521 5.521 5.057 0.464 RESID 765 (Y): C 172.106 172.106 173.315 -1.209 RESID 765 (Y): CA 52.621 52.621 55.220 -2.599 RESID 765 (Y): CB 40.518 40.518 39.029 1.488 RESID 765 (Y): H 7.877 7.877 7.743 0.134 RESID 766 (P): HA 3.673 3.673 4.420 -0.747 RESID 766 (P): C 180.696 180.696 177.062 3.634 RESID 766 (P): CA 62.611 62.611 61.789 0.822 RESID 767 (Y): N 122.570 122.570 114.938 7.632 RESID 767 (Y): HA 3.817 3.817 4.206 -0.389 RESID 767 (Y): C 174.769 174.769 176.358 -1.589 RESID 767 (Y): CA 61.183 61.183 59.695 1.488 RESID 767 (Y): CB 37.467 37.467 38.439 -0.972 RESID 767 (Y): H 8.341 8.341 8.160 0.181 RESID 768 (K): N 118.398 118.398 116.935 1.463 RESID 768 (K): HA 3.942 3.942 4.269 -0.327 RESID 768 (K): C 176.453 176.453 176.852 -0.399 RESID 768 (K): CA 56.901 56.901 55.572 1.329 RESID 768 (K): CB 32.581 32.581 30.593 1.988 RESID 768 (K): H 6.790 6.790 6.951 -0.161 RESID 769 (S): N 114.260 114.260 116.289 -2.029 RESID 769 (S): HA 4.384 4.384 4.164 0.220 RESID 769 (S): C 174.124 174.124 174.346 -0.222 RESID 769 (S): CA 58.802 58.802 60.458 -1.655 RESID 769 (S): CB 64.206 64.206 63.438 0.768 RESID 769 (S): H 7.769 7.769 7.921 -0.152 RESID 770 (R): N 122.485 122.485 120.462 2.023 RESID 770 (R): HA 4.378 4.378 4.592 -0.214 RESID 770 (R): C 175.139 175.139 175.093 0.046 RESID 770 (R): CA 55.628 55.628 55.577 0.051 RESID 770 (R): CB 30.935 30.935 30.890 0.045 RESID 770 (R): H 8.109 8.109 8.116 -0.007 N HA C CA CB H RESID 661 (P): ----- 0.034 ----- ----- ----- ----- RESID 662 (P): ----- -0.117 0.764 0.650 1.403 ----- RESID 663 (S): -1.888 -0.216 1.014 1.595 1.015 0.376 RESID 664 (R): 0.950 -0.208 0.337 0.908 1.004 0.928 RESID 665 (E): 2.549 0.148 0.938 -0.416 -0.532 -0.202 RESID 666 (I): 0.105 -0.443 -0.755 0.052 0.620 -0.419 RESID 667 (D): -2.783 -0.324 1.276 -1.340 -2.051 -0.492 RESID 668 (Y): 3.034 -0.496 -1.429 0.925 -2.804 -0.547 RESID 669 (T): -3.641 1.108 0.006 1.137 0.730 0.204 RESID 670 (A): -1.114 0.038 0.293 -0.498 0.638 -0.260 RESID 671 (Y): 0.407 0.021 1.169 0.876 -0.501 0.321 RESID 672 (P): ----- 0.069 -2.863 0.137 -0.772 ----- RESID 673 (W): -3.554 -0.041 0.753 -1.115 4.124 -0.978 RESID 674 (F): -0.709 0.395 0.473 2.861 0.952 0.194 RESID 675 (A): 0.193 0.185 0.643 0.908 1.159 0.815 RESID 676 (G): ----- ----- 0.217 2.082 ----- ----- RESID 677 (N): 4.593 0.165 0.059 -0.347 -1.204 0.111 RESID 678 (M): 0.330 -0.433 -0.467 1.543 0.542 -0.748 RESID 679 (E): 2.746 -0.113 1.214 -0.423 -0.107 0.052 RESID 680 (R): 3.095 -0.720 -0.508 0.612 0.059 0.612 RESID 681 (Q): -0.732 -0.029 0.221 1.046 0.014 0.407 RESID 682 (Q): -1.909 -0.037 -0.339 -0.253 -0.023 -1.178 RESID 683 (T): 0.394 -0.261 -0.637 -0.306 -0.344 -0.059 RESID 684 (D): 1.791 -0.140 -0.012 0.735 -0.720 0.559 RESID 685 (N): -2.858 -0.174 -1.023 -0.012 -0.507 -0.076 RESID 686 (L): -1.410 0.138 0.811 -0.367 0.701 -0.444 RESID 687 (L): -2.591 -0.099 0.126 -0.225 1.105 0.066 RESID 688 (K): -0.015 -0.188 -1.658 1.013 -0.101 0.104 RESID 689 (S): -1.247 0.118 -0.410 -1.314 -0.218 0.057 RESID 690 (H): 0.386 0.140 -0.721 -1.011 1.061 0.460 RESID 691 (A): -3.129 -0.369 2.279 0.606 -0.348 -0.294 RESID 692 (S): 2.880 -0.171 -0.367 1.378 -0.141 0.586 RESID 693 (G): 1.554 ----- 0.336 -0.411 ----- 0.488 RESID 694 (T): 0.852 0.639 -0.579 -0.908 -1.119 0.881 RESID 695 (Y): -0.150 0.189 -1.410 0.472 2.472 -0.136 RESID 696 (L): 1.480 -0.036 -0.380 -0.979 0.922 0.485 RESID 697 (I): 2.450 0.335 -1.715 -0.527 -1.673 1.071 RESID 698 (R): -2.690 0.257 -0.608 -1.957 0.083 0.002 RESID 699 (E): 2.560 0.566 0.849 -0.065 -0.232 0.558 RESID 700 (R): 2.748 -0.117 ----- ----- 0.479 0.453 RESID 701 (P): ----- -0.075 ----- 0.631 0.692 ----- RESID 702 (A): -1.891 -0.118 -0.926 1.246 -0.254 0.196 RESID 703 (E): -0.910 -0.092 -0.793 -1.252 0.428 -0.877 RESID 704 (A): -1.188 0.158 1.310 0.659 0.257 0.613 RESID 705 (E): 2.653 -0.081 0.233 -0.661 -3.660 -0.388 RESID 706 (R): -1.851 -0.627 -0.558 1.737 -1.548 -0.117 RESID 707 (F): -4.783 1.003 -0.115 -2.160 -0.346 0.375 RESID 708 (A): -3.718 0.439 1.262 -0.036 -0.290 0.035 RESID 709 (I): -3.383 -0.313 -0.017 0.658 -1.240 0.219 RESID 710 (S): 5.635 0.203 -0.309 0.910 -0.720 0.311 RESID 711 (I): -1.348 0.030 0.148 -1.968 0.168 0.426 RESID 712 (K): 1.148 -0.273 0.283 0.030 -1.147 0.061 RESID 713 (F): 3.641 0.115 0.258 1.008 -0.658 0.989 RESID 714 (N): 0.642 -0.366 -0.372 1.274 -1.194 -0.272 RESID 715 (D): 5.802 0.413 -0.242 -0.518 0.831 -0.206 RESID 716 (E): -0.132 0.105 -1.726 -0.351 2.295 0.451 RESID 717 (V): -6.586 0.248 -0.933 -0.571 1.077 -0.118 RESID 718 (K): -1.726 -0.084 -0.535 -0.610 0.589 0.115 RESID 719 (H): 0.222 0.224 -0.434 0.104 2.303 0.400 RESID 720 (I): 0.041 0.221 1.532 -0.043 2.515 0.503 RESID 721 (K): -1.338 -0.266 -0.533 2.618 0.922 0.440 RESID 722 (V): 0.072 -0.070 -0.021 0.059 -0.276 0.413 RESID 723 (V): -1.038 -0.021 -0.371 0.423 0.786 0.308 RESID 724 (E): -3.820 -0.016 0.468 -0.373 0.577 -0.139 RESID 725 (K): 0.830 0.001 0.218 0.546 -0.546 0.295 RESID 726 (D): 6.095 -0.044 -0.585 0.778 -0.216 0.329 RESID 727 (N): -2.997 0.103 0.736 0.082 0.191 -0.174 RESID 728 (W): 4.410 0.248 -0.191 1.529 1.097 0.606 RESID 729 (I): 1.041 0.596 1.043 -0.679 0.626 0.460 RESID 730 (H): -0.314 0.019 -0.692 0.930 0.869 0.286 RESID 731 (I): -4.501 0.513 -0.133 0.546 0.382 0.688 RESID 732 (T): 4.101 0.299 -0.708 -1.180 -1.321 0.625 RESID 733 (E): 5.150 -1.602 0.207 2.308 -0.303 -0.096 RESID 734 (A): -3.780 -0.480 -0.128 0.373 -1.083 -0.608 RESID 735 (K): -0.369 -0.429 -2.438 -0.676 -1.685 -0.894 RESID 736 (K): 5.254 0.330 0.289 0.636 0.341 0.176 RESID 737 (F): -0.582 0.381 -0.431 -0.267 0.507 0.497 RESID 738 (D): -2.081 -0.320 0.388 -0.143 -0.396 0.344 RESID 739 (S): -3.787 0.026 -0.356 -0.881 1.774 -0.138 RESID 740 (L): -2.141 -0.299 -0.243 -0.600 -1.312 0.226 RESID 741 (L): -3.400 -0.041 -0.539 -0.257 0.505 -0.297 RESID 742 (E): -1.596 0.004 -0.619 -0.108 1.291 -0.683 RESID 743 (L): 1.641 -0.225 -0.963 1.617 0.087 0.039 RESID 744 (V): 1.115 -0.422 0.123 0.222 -0.257 -0.134 RESID 745 (E): -2.766 0.027 0.944 0.239 0.447 -0.293 RESID 746 (Y): -0.360 0.252 1.978 0.758 0.466 0.263 RESID 747 (Y): 1.206 0.368 -2.767 0.699 -1.092 0.117 RESID 748 (Q): -0.611 0.708 1.066 -0.925 0.003 -0.269 RESID 749 (C): -1.753 0.218 -1.682 -1.095 -0.388 0.020 RESID 750 (H): 1.340 -0.262 -2.612 1.120 -1.478 -0.364 RESID 751 (S): -4.778 -0.542 0.663 -0.272 -1.009 -0.476 RESID 752 (L): 0.553 -0.350 -0.353 1.852 0.749 0.086 RESID 753 (K): 2.456 0.055 -2.562 -1.569 0.565 0.693 RESID 754 (E): -3.596 0.052 -1.338 -0.199 0.414 -0.718 RESID 755 (S): -0.055 0.238 -3.422 0.112 1.887 0.165 RESID 756 (F): -0.071 -0.044 0.248 0.827 1.109 -0.089 RESID 757 (K): -3.336 -0.103 -0.233 0.813 0.179 -0.153 RESID 758 (Q): -1.896 0.191 -0.292 -1.551 -0.653 0.790 RESID 759 (L): 5.182 -0.870 -2.110 -2.200 -2.092 0.233 RESID 760 (D): 1.048 -0.211 -1.284 -1.823 -3.289 -1.786 RESID 761 (T): 3.554 0.425 -0.405 0.470 -0.634 0.174 RESID 762 (T): 0.191 0.098 2.547 0.761 -0.873 -0.713 RESID 763 (L): -3.198 -0.371 -2.041 -0.639 -4.723 0.112 RESID 764 (K): 2.461 -0.319 0.663 3.913 -0.724 -0.945 RESID 765 (Y): -3.328 0.464 -1.209 -2.599 1.488 0.134 RESID 766 (P): ----- -0.747 3.634 0.822 ----- ----- RESID 767 (Y): 7.632 -0.389 -1.589 1.488 -0.972 0.181 RESID 768 (K): 1.463 -0.327 -0.399 1.329 1.988 -0.161 RESID 769 (S): -2.029 0.220 -0.222 -1.655 0.768 -0.152 RESID 770 (R): 2.023 -0.214 0.046 0.051 0.045 -0.007 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 105 Average Difference: 0.022 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 113 Average Difference: 0.014 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 108 Average Difference: 0.215 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 109 Average Difference: -0.120 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 107 Average Difference: -0.016 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 105 Average Difference: -0.058 +/- 0.490 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.409 0.156 RESID 660 (R): HA 4.630 4.630 4.955 -0.325 RESID 660 (R): C 173.529 173.529 173.826 -0.297 RESID 660 (R): CA 53.869 53.869 54.114 -0.245 RESID 660 (R): CB 30.428 30.428 31.256 -0.828 RESID 660 (R): H 8.295 8.295 8.437 -0.142 RESID 661 (P): HA 4.672 4.672 4.550 0.122 RESID 662 (P): HA 4.412 4.412 4.505 -0.093 RESID 662 (P): C 177.096 177.096 176.038 1.058 RESID 662 (P): CA 63.296 63.296 63.146 0.150 RESID 662 (P): CB 32.022 32.022 31.790 0.232 RESID 663 (S): N 116.025 116.025 119.081 -3.056 RESID 663 (S): HA 4.374 4.374 4.611 -0.237 RESID 663 (S): C 174.815 174.815 175.514 -0.699 RESID 663 (S): CA 58.797 58.797 58.840 -0.042 RESID 663 (S): CB 64.024 64.024 64.164 -0.140 RESID 663 (S): H 8.406 8.406 8.820 -0.414 RESID 664 (R): N 122.062 122.062 120.822 1.240 RESID 664 (R): HA 4.379 4.379 4.667 -0.288 RESID 664 (R): C 175.958 175.958 176.025 -0.067 RESID 664 (R): CA 56.136 56.136 56.082 0.054 RESID 664 (R): CB 30.712 30.712 32.205 -1.493 RESID 664 (R): H 8.371 8.371 8.423 -0.052 RESID 665 (E): N 122.160 122.160 116.317 5.843 RESID 665 (E): HA 4.313 4.313 4.040 0.273 RESID 665 (E): C 175.842 175.842 174.713 1.129 RESID 665 (E): CA 56.410 56.410 57.373 -0.963 RESID 665 (E): CB 29.972 29.972 28.986 0.986 RESID 665 (E): H 8.352 8.352 8.571 -0.219 RESID 666 (I): N 123.828 123.828 118.698 5.130 RESID 666 (I): HA 3.840 3.840 4.129 -0.289 RESID 666 (I): C 174.373 174.373 174.768 -0.395 RESID 666 (I): CA 60.927 60.927 60.303 0.624 RESID 666 (I): CB 39.541 39.541 39.275 0.266 RESID 666 (I): H 7.938 7.938 7.530 0.408 RESID 667 (D): N 124.338 124.338 128.268 -3.930 RESID 667 (D): HA 4.619 4.619 4.534 0.085 RESID 667 (D): C 177.006 177.006 176.558 0.448 RESID 667 (D): CA 52.052 52.052 52.662 -0.610 RESID 667 (D): CB 40.364 40.364 39.692 0.672 RESID 667 (D): H 8.111 8.111 8.568 -0.457 RESID 668 (Y): N 125.199 125.199 122.155 3.044 RESID 668 (Y): HA 4.188 4.188 4.259 -0.071 RESID 668 (Y): C 175.947 175.947 177.097 -1.150 RESID 668 (Y): CA 60.683 60.683 60.143 0.540 RESID 668 (Y): CB 36.236 36.236 37.593 -1.357 RESID 668 (Y): H 8.495 8.495 7.669 0.826 RESID 669 (T): N 108.617 108.617 109.484 -0.867 RESID 669 (T): HA 4.148 4.148 3.699 0.449 RESID 669 (T): C 175.184 175.184 175.076 0.108 RESID 669 (T): CA 65.022 65.022 64.074 0.948 RESID 669 (T): CB 69.280 69.280 68.621 0.659 RESID 669 (T): H 8.011 8.011 7.547 0.464 RESID 670 (A): N 121.275 121.275 123.016 -1.741 RESID 670 (A): HA 4.076 4.076 3.905 0.171 RESID 670 (A): C 177.815 177.815 177.190 0.625 RESID 670 (A): CA 52.556 52.556 53.184 -0.628 RESID 670 (A): CB 18.874 18.874 18.683 0.191 RESID 670 (A): H 7.411 7.411 7.097 0.314 RESID 671 (Y): N 117.883 117.883 116.462 1.421 RESID 671 (Y): HA 4.301 4.301 4.367 -0.066 RESID 671 (Y): C 176.698 176.698 175.214 1.484 RESID 671 (Y): CA 56.986 56.986 54.945 2.041 RESID 671 (Y): CB 36.815 36.815 37.152 -0.337 RESID 671 (Y): H 7.538 7.538 6.863 0.675 RESID 672 (P): HA 4.356 4.356 4.281 0.075 RESID 672 (P): C 173.452 173.452 176.318 -2.866 RESID 672 (P): CA 64.323 64.323 64.045 0.278 RESID 672 (P): CB 31.223 31.223 32.128 -0.905 RESID 673 (W): N 110.044 110.044 113.524 -3.480 RESID 673 (W): HA 4.792 4.792 4.820 -0.028 RESID 673 (W): C 175.577 175.577 174.777 0.800 RESID 673 (W): CA 53.157 53.157 54.447 -1.290 RESID 673 (W): CB 32.373 32.373 28.472 3.901 RESID 673 (W): H 6.229 6.229 7.102 -0.873 RESID 674 (F): N 123.205 123.205 123.738 -0.533 RESID 674 (F): HA 5.171 5.171 5.014 0.157 RESID 674 (F): C 174.832 174.832 174.130 0.702 RESID 674 (F): CA 59.872 59.872 56.420 3.451 RESID 674 (F): CB 40.208 40.208 40.530 -0.322 RESID 674 (F): H 7.625 7.625 7.605 0.020 RESID 675 (A): N 130.669 130.669 130.450 0.219 RESID 675 (A): HA 4.948 4.948 4.631 0.317 RESID 675 (A): C 177.266 177.266 176.837 0.429 RESID 675 (A): CA 51.268 51.268 50.116 1.152 RESID 675 (A): CB 22.428 22.428 21.055 1.373 RESID 675 (A): H 9.097 9.097 8.010 1.087 RESID 676 (G): C 174.230 174.230 173.985 0.245 RESID 676 (G): CA 46.930 46.930 44.808 2.122 RESID 677 (N): N 124.910 124.910 120.775 4.135 RESID 677 (N): HA 4.894 4.894 5.110 -0.216 RESID 677 (N): C 174.597 174.597 174.438 0.159 RESID 677 (N): CA 52.942 52.942 53.523 -0.581 RESID 677 (N): CB 36.959 36.959 38.030 -1.071 RESID 677 (N): H 8.682 8.682 8.571 0.111 RESID 678 (M): N 122.347 122.347 121.962 0.385 RESID 678 (M): HA 4.115 4.115 4.733 -0.618 RESID 678 (M): C 175.451 175.451 175.243 0.208 RESID 678 (M): CA 56.675 56.675 54.503 2.172 RESID 678 (M): CB 35.208 35.208 35.685 -0.477 RESID 678 (M): H 7.006 7.006 7.734 -0.728 RESID 679 (E): N 124.989 124.989 123.119 1.870 RESID 679 (E): HA 4.291 4.291 4.480 -0.189 RESID 679 (E): C 178.232 178.232 176.544 1.688 RESID 679 (E): CA 56.127 56.127 55.925 0.202 RESID 679 (E): CB 30.932 30.932 30.524 0.408 RESID 679 (E): H 8.761 8.761 8.832 -0.071 RESID 680 (R): N 125.521 125.521 122.129 3.392 RESID 680 (R): HA 3.336 3.336 3.958 -0.622 RESID 680 (R): C 177.707 177.707 177.948 -0.241 RESID 680 (R): CA 61.044 61.044 59.705 1.339 RESID 680 (R): CB 30.057 30.057 29.496 0.561 RESID 680 (R): H 9.406 9.406 8.757 0.649 RESID 681 (Q): N 117.320 117.320 118.208 -0.888 RESID 681 (Q): HA 4.065 4.065 4.055 0.010 RESID 681 (Q): C 178.317 178.317 178.348 -0.031 RESID 681 (Q): CA 59.751 59.751 58.655 1.096 RESID 681 (Q): CB 27.784 27.784 27.550 0.234 RESID 681 (Q): H 9.048 9.048 8.688 0.360 RESID 682 (Q): N 117.909 117.909 120.159 -2.250 RESID 682 (Q): HA 4.121 4.121 4.144 -0.023 RESID 682 (Q): C 178.190 178.190 178.398 -0.208 RESID 682 (Q): CA 58.743 58.743 58.849 -0.106 RESID 682 (Q): CB 28.315 28.315 28.644 -0.329 RESID 682 (Q): H 7.182 7.182 7.557 -0.375 RESID 683 (T): N 117.007 117.007 116.636 0.371 RESID 683 (T): HA 3.681 3.681 3.957 -0.276 RESID 683 (T): C 175.786 175.786 176.526 -0.740 RESID 683 (T): CA 67.702 67.702 67.176 0.526 RESID 683 (T): CB 68.000 68.000 68.057 -0.057 RESID 683 (T): H 7.903 7.903 8.160 -0.257 RESID 684 (D): N 122.824 122.824 120.923 1.901 RESID 684 (D): HA 4.280 4.280 4.406 -0.126 RESID 684 (D): C 178.269 178.269 178.206 0.063 RESID 684 (D): CA 58.136 58.136 57.514 0.622 RESID 684 (D): CB 40.178 40.178 40.911 -0.733 RESID 684 (D): H 8.430 8.430 8.008 0.422 RESID 685 (N): N 115.634 115.634 118.559 -2.925 RESID 685 (N): HA 4.359 4.359 4.484 -0.125 RESID 685 (N): C 177.065 177.065 178.046 -0.981 RESID 685 (N): CA 55.911 55.911 55.846 0.065 RESID 685 (N): CB 38.506 38.506 38.802 -0.296 RESID 685 (N): H 7.647 7.647 7.610 0.037 RESID 686 (L): N 120.594 120.594 121.896 -1.302 RESID 686 (L): HA 4.229 4.229 4.008 0.221 RESID 686 (L): C 179.502 179.502 178.469 1.033 RESID 686 (L): CA 57.980 57.980 58.288 -0.308 RESID 686 (L): CB 43.103 43.103 42.326 0.777 RESID 686 (L): H 8.093 8.093 8.426 -0.333 RESID 687 (L): N 115.149 115.149 115.937 -0.788 RESID 687 (L): HA 4.082 4.082 4.259 -0.177 RESID 687 (L): C 178.910 178.910 178.380 0.530 RESID 687 (L): CA 56.917 56.917 56.490 0.427 RESID 687 (L): CB 42.898 42.898 41.804 1.094 RESID 687 (L): H 8.386 8.386 8.100 0.286 RESID 688 (K): N 118.086 118.086 117.656 0.430 RESID 688 (K): HA 3.738 3.738 4.060 -0.322 RESID 688 (K): C 177.312 177.312 177.642 -0.330 RESID 688 (K): CA 60.509 60.509 58.537 1.972 RESID 688 (K): CB 32.090 32.090 32.308 -0.218 RESID 688 (K): H 7.752 7.752 7.592 0.160 RESID 689 (S): N 111.134 111.134 112.305 -1.171 RESID 689 (S): HA 4.460 4.460 4.329 0.131 RESID 689 (S): C 174.501 174.501 174.845 -0.344 RESID 689 (S): CA 58.559 58.559 59.200 -0.641 RESID 689 (S): CB 63.528 63.528 63.594 -0.066 RESID 689 (S): H 7.629 7.629 7.655 -0.026 RESID 690 (H): N 120.218 120.218 121.223 -1.005 RESID 690 (H): HA 4.656 4.656 4.491 0.165 RESID 690 (H): C 173.855 173.855 174.422 -0.567 RESID 690 (H): CA 56.219 56.219 56.282 -0.063 RESID 690 (H): CB 31.924 31.924 30.441 1.483 RESID 690 (H): H 7.701 7.701 7.123 0.578 RESID 691 (A): N 120.317 120.317 124.100 -3.783 RESID 691 (A): HA 4.331 4.331 4.622 -0.291 RESID 691 (A): C 179.494 179.494 177.055 2.439 RESID 691 (A): CA 51.850 51.850 51.339 0.511 RESID 691 (A): CB 20.045 20.045 20.370 -0.325 RESID 691 (A): H 8.453 8.453 8.553 -0.100 RESID 692 (S): N 117.274 117.274 114.639 2.635 RESID 692 (S): HA 4.089 4.089 4.317 -0.228 RESID 692 (S): C 175.336 175.336 175.795 -0.459 RESID 692 (S): CA 60.531 60.531 59.589 0.942 RESID 692 (S): CB 63.308 63.308 63.420 -0.112 RESID 692 (S): H 8.997 8.997 8.608 0.389 RESID 693 (G): N 113.573 113.573 114.629 -1.056 RESID 693 (G): C 174.808 174.808 175.079 -0.271 RESID 693 (G): CA 44.859 44.859 45.306 -0.447 RESID 693 (G): H 9.926 9.926 9.239 0.687 RESID 694 (T): N 121.076 121.076 121.321 -0.245 RESID 694 (T): HA 5.962 5.962 4.954 1.008 RESID 694 (T): C 173.297 173.297 174.108 -0.811 RESID 694 (T): CA 63.612 63.612 64.723 -1.111 RESID 694 (T): CB 68.317 68.317 68.978 -0.661 RESID 694 (T): H 8.291 8.291 7.525 0.766 RESID 695 (Y): N 123.616 123.616 124.625 -1.009 RESID 695 (Y): HA 6.041 6.041 5.729 0.312 RESID 695 (Y): C 171.831 171.831 173.357 -1.526 RESID 695 (Y): CA 55.305 55.305 54.930 0.375 RESID 695 (Y): CB 44.359 44.359 41.704 2.655 RESID 695 (Y): H 8.805 8.805 9.118 -0.313 RESID 696 (L): N 115.449 115.449 115.019 0.430 RESID 696 (L): HA 5.159 5.159 5.215 -0.056 RESID 696 (L): C 174.331 174.331 174.522 -0.191 RESID 696 (L): CA 53.857 53.857 54.901 -1.044 RESID 696 (L): CB 46.893 46.893 46.158 0.735 RESID 696 (L): H 9.105 9.105 8.624 0.481 RESID 697 (I): N 121.911 121.911 120.249 1.662 RESID 697 (I): HA 5.419 5.419 4.907 0.512 RESID 697 (I): C 173.476 173.476 175.139 -1.663 RESID 697 (I): CA 59.925 59.925 60.475 -0.550 RESID 697 (I): CB 38.929 38.929 39.708 -0.779 RESID 697 (I): H 9.313 9.313 8.283 1.030 RESID 698 (R): N 122.878 122.878 126.326 -3.448 RESID 698 (R): HA 5.292 5.292 4.856 0.436 RESID 698 (R): C 174.308 174.308 174.709 -0.401 RESID 698 (R): CA 51.744 51.744 53.408 -1.664 RESID 698 (R): CB 33.517 33.517 32.892 0.625 RESID 698 (R): H 9.185 9.185 8.429 0.756 RESID 699 (E): N 122.405 122.405 120.478 1.927 RESID 699 (E): HA 4.897 4.897 4.791 0.106 RESID 699 (E): C 176.242 176.242 175.078 1.164 RESID 699 (E): CA 55.526 55.526 55.135 0.391 RESID 699 (E): CB 32.133 32.133 33.078 -0.945 RESID 699 (E): H 8.634 8.634 8.177 0.457 RESID 700 (R): N 125.045 125.045 124.546 0.499 RESID 700 (R): HA 4.694 4.694 4.779 -0.085 RESID 700 (R): CB 31.573 31.573 31.794 -0.221 RESID 700 (R): H 8.639 8.639 8.550 0.089 RESID 701 (P): HA 4.414 4.414 4.259 0.155 RESID 701 (P): CA 63.411 63.411 63.365 0.045 RESID 701 (P): CB 30.498 30.498 31.141 -0.643 RESID 702 (A): N 122.925 122.925 126.086 -3.161 RESID 702 (A): HA 4.322 4.322 4.266 0.056 RESID 702 (A): C 176.610 176.610 177.150 -0.540 RESID 702 (A): CA 51.802 51.802 52.156 -0.354 RESID 702 (A): CB 20.391 20.391 19.998 0.393 RESID 702 (A): H 7.888 7.888 8.181 -0.293 RESID 703 (E): N 118.799 118.799 121.776 -2.977 RESID 703 (E): HA 4.237 4.237 4.230 0.007 RESID 703 (E): C 176.717 176.717 176.848 -0.131 RESID 703 (E): CA 56.901 56.901 57.236 -0.335 RESID 703 (E): CB 30.086 30.086 30.165 -0.079 RESID 703 (E): H 7.947 7.947 9.076 -1.129 RESID 704 (A): N 120.631 120.631 122.195 -1.564 RESID 704 (A): HA 4.415 4.415 4.434 -0.019 RESID 704 (A): C 178.411 178.411 176.087 2.324 RESID 704 (A): CA 54.208 54.208 52.430 1.778 RESID 704 (A): CB 19.243 19.243 20.144 -0.901 RESID 704 (A): H 8.643 8.643 8.475 0.168 RESID 705 (E): N 119.341 119.341 116.768 2.573 RESID 705 (E): HA 4.856 4.856 4.800 0.056 RESID 705 (E): C 176.013 176.013 175.780 0.233 RESID 705 (E): CA 54.858 54.858 55.894 -1.036 RESID 705 (E): CB 26.834 26.834 32.569 -5.735 RESID 705 (E): H 7.635 7.635 7.667 -0.032 RESID 706 (R): N 120.355 120.355 123.014 -2.659 RESID 706 (R): HA 3.965 3.965 3.950 0.015 RESID 706 (R): C 175.117 175.117 175.201 -0.084 RESID 706 (R): CA 58.155 58.155 57.830 0.326 RESID 706 (R): CB 31.691 31.691 30.969 0.722 RESID 706 (R): H 7.971 7.971 8.284 -0.313 RESID 707 (F): N 112.251 112.251 111.940 0.311 RESID 707 (F): HA 5.905 5.905 4.576 1.329 RESID 707 (F): C 173.875 173.875 173.350 0.525 RESID 707 (F): CA 54.809 54.809 57.445 -2.636 RESID 707 (F): CB 43.075 43.075 42.540 0.535 RESID 707 (F): H 7.857 7.857 7.382 0.475 RESID 708 (A): N 118.730 118.730 121.308 -2.578 RESID 708 (A): HA 5.454 5.454 5.113 0.341 RESID 708 (A): C 176.479 176.479 174.908 1.571 RESID 708 (A): CA 50.842 50.842 51.173 -0.331 RESID 708 (A): CB 21.718 21.718 21.801 -0.083 RESID 708 (A): H 9.205 9.205 8.474 0.731 RESID 709 (I): N 120.037 120.037 122.654 -2.617 RESID 709 (I): HA 4.746 4.746 4.819 -0.073 RESID 709 (I): C 175.120 175.120 175.501 -0.381 RESID 709 (I): CA 60.723 60.723 60.601 0.122 RESID 709 (I): CB 40.300 40.300 40.626 -0.326 RESID 709 (I): H 9.262 9.262 9.041 0.221 RESID 710 (S): N 125.087 125.087 119.086 6.001 RESID 710 (S): HA 5.468 5.468 5.225 0.243 RESID 710 (S): C 172.060 172.060 172.499 -0.439 RESID 710 (S): CA 57.761 57.761 57.337 0.424 RESID 710 (S): CB 65.210 65.210 65.200 0.010 RESID 710 (S): H 9.205 9.205 9.074 0.131 RESID 711 (I): N 121.753 121.753 125.229 -3.476 RESID 711 (I): HA 5.195 5.195 5.095 0.100 RESID 711 (I): C 173.070 173.070 173.118 -0.048 RESID 711 (I): CA 57.755 57.755 59.065 -1.310 RESID 711 (I): CB 43.357 43.357 43.147 0.210 RESID 711 (I): H 8.989 8.989 8.730 0.259 RESID 712 (K): N 128.758 128.758 127.494 1.264 RESID 712 (K): HA 4.787 4.787 5.325 -0.538 RESID 712 (K): C 174.899 174.899 174.911 -0.012 RESID 712 (K): CA 54.367 54.367 54.489 -0.121 RESID 712 (K): CB 33.358 33.358 34.488 -1.130 RESID 712 (K): H 8.894 8.894 8.599 0.295 RESID 713 (F): N 130.369 130.369 127.321 3.048 RESID 713 (F): HA 4.947 4.947 5.045 -0.098 RESID 713 (F): C 174.238 174.238 174.050 0.188 RESID 713 (F): CA 58.165 58.165 56.853 1.312 RESID 713 (F): CB 41.804 41.804 42.418 -0.614 RESID 713 (F): H 9.464 9.464 9.021 0.443 RESID 714 (N): N 125.719 125.719 126.448 -0.729 RESID 714 (N): HA 3.941 3.941 4.176 -0.235 RESID 714 (N): C 174.003 174.003 173.924 0.079 RESID 714 (N): CA 55.230 55.230 54.151 1.079 RESID 714 (N): CB 36.140 36.140 37.463 -1.323 RESID 714 (N): H 8.411 8.411 8.618 -0.207 RESID 715 (D): N 117.904 117.904 114.413 3.491 RESID 715 (D): HA 4.621 4.621 4.295 0.326 RESID 715 (D): C 174.858 174.858 174.707 0.151 RESID 715 (D): CA 55.182 55.182 55.560 -0.378 RESID 715 (D): CB 40.886 40.886 40.135 0.751 RESID 715 (D): H 8.542 8.542 8.672 -0.130 RESID 716 (E): N 118.707 118.707 117.444 1.263 RESID 716 (E): HA 4.710 4.710 4.576 0.134 RESID 716 (E): C 173.755 173.755 175.204 -1.449 RESID 716 (E): CA 55.047 55.047 55.245 -0.198 RESID 716 (E): CB 34.286 34.286 33.245 1.041 RESID 716 (E): H 7.889 7.889 7.387 0.502 RESID 717 (V): N 120.720 120.720 125.326 -4.606 RESID 717 (V): HA 4.430 4.430 4.255 0.175 RESID 717 (V): C 175.071 175.071 176.034 -0.963 RESID 717 (V): CA 62.139 62.139 60.915 1.224 RESID 717 (V): CB 32.071 32.071 30.638 1.433 RESID 717 (V): H 8.536 8.536 8.659 -0.123 RESID 718 (K): N 126.403 126.403 128.249 -1.846 RESID 718 (K): HA 4.555 4.555 4.588 -0.033 RESID 718 (K): C 174.578 174.578 174.879 -0.301 RESID 718 (K): CA 53.117 53.117 54.485 -1.368 RESID 718 (K): CB 34.906 34.906 34.365 0.541 RESID 718 (K): H 8.879 8.879 8.804 0.075 RESID 719 (H): N 118.939 118.939 119.514 -0.575 RESID 719 (H): HA 5.510 5.510 5.242 0.268 RESID 719 (H): C 174.482 174.482 174.836 -0.354 RESID 719 (H): CA 55.418 55.418 55.271 0.147 RESID 719 (H): CB 35.249 35.249 32.532 2.717 RESID 719 (H): H 8.846 8.846 8.475 0.371 RESID 720 (I): N 124.690 124.690 124.475 0.215 RESID 720 (I): HA 4.508 4.508 4.426 0.082 RESID 720 (I): C 176.221 176.221 174.830 1.391 RESID 720 (I): CA 60.283 60.283 60.434 -0.151 RESID 720 (I): CB 43.022 43.022 40.175 2.847 RESID 720 (I): H 9.704 9.704 9.281 0.423 RESID 721 (K): N 126.432 126.432 127.764 -1.332 RESID 721 (K): HA 4.135 4.135 4.318 -0.183 RESID 721 (K): C 174.783 174.783 175.846 -1.063 RESID 721 (K): CA 58.478 58.478 56.692 1.786 RESID 721 (K): CB 33.853 33.853 33.059 0.794 RESID 721 (K): H 9.100 9.100 8.787 0.313 RESID 722 (V): N 123.306 123.306 123.586 -0.280 RESID 722 (V): HA 4.258 4.258 4.266 -0.008 RESID 722 (V): C 174.284 174.284 174.553 -0.269 RESID 722 (V): CA 61.293 61.293 61.574 -0.281 RESID 722 (V): CB 32.546 32.546 30.998 1.548 RESID 722 (V): H 8.441 8.441 8.537 -0.096 RESID 723 (V): N 126.508 126.508 127.073 -0.565 RESID 723 (V): HA 4.282 4.282 3.957 0.325 RESID 723 (V): C 174.127 174.127 174.788 -0.661 RESID 723 (V): CA 61.600 61.600 62.566 -0.966 RESID 723 (V): CB 33.717 33.717 32.647 1.071 RESID 723 (V): H 8.462 8.462 8.097 0.365 RESID 724 (E): N 126.016 126.016 128.215 -2.199 RESID 724 (E): HA 5.226 5.226 4.991 0.235 RESID 724 (E): C 175.409 175.409 174.826 0.583 RESID 724 (E): CA 54.751 54.751 54.789 -0.038 RESID 724 (E): CB 32.457 32.457 31.908 0.549 RESID 724 (E): H 8.619 8.619 8.546 0.073 RESID 725 (K): N 125.813 125.813 124.261 1.552 RESID 725 (K): HA 4.497 4.497 4.507 -0.010 RESID 725 (K): C 175.635 175.635 175.248 0.387 RESID 725 (K): CA 56.423 56.423 55.708 0.715 RESID 725 (K): CB 35.298 35.298 35.752 -0.454 RESID 725 (K): H 8.740 8.740 8.399 0.341 RESID 726 (D): N 126.958 126.958 121.185 5.773 RESID 726 (D): HA 4.231 4.231 4.288 -0.057 RESID 726 (D): C 174.341 174.341 175.144 -0.803 RESID 726 (D): CA 56.253 56.253 55.769 0.484 RESID 726 (D): CB 39.499 39.499 39.003 0.496 RESID 726 (D): H 9.499 9.499 8.929 0.570 RESID 727 (N): N 110.214 110.214 110.182 0.032 RESID 727 (N): HA 4.265 4.265 4.033 0.232 RESID 727 (N): C 173.779 173.779 173.340 0.439 RESID 727 (N): CA 54.689 54.689 54.730 -0.041 RESID 727 (N): CB 37.488 37.488 36.401 1.087 RESID 727 (N): H 8.348 8.348 8.573 -0.225 RESID 728 (W): N 119.007 119.007 115.148 3.859 RESID 728 (W): HA 5.390 5.390 4.974 0.416 RESID 728 (W): C 174.779 174.779 174.686 0.093 RESID 728 (W): CA 56.826 56.826 55.631 1.195 RESID 728 (W): CB 33.555 33.555 32.713 0.842 RESID 728 (W): H 8.063 8.063 7.489 0.574 RESID 729 (I): N 122.016 122.016 120.324 1.692 RESID 729 (I): HA 5.600 5.600 5.028 0.572 RESID 729 (I): C 175.184 175.184 173.965 1.219 RESID 729 (I): CA 58.854 58.854 59.556 -0.702 RESID 729 (I): CB 41.596 41.596 41.400 0.196 RESID 729 (I): H 9.378 9.378 9.310 0.068 RESID 730 (H): N 121.306 121.306 123.677 -2.371 RESID 730 (H): HA 5.218 5.218 5.310 -0.092 RESID 730 (H): C 173.714 173.714 173.874 -0.160 RESID 730 (H): CA 56.642 56.642 55.906 0.737 RESID 730 (H): CB 32.505 32.505 32.176 0.329 RESID 730 (H): H 9.048 9.048 8.943 0.105 RESID 731 (I): N 112.643 112.643 113.904 -1.261 RESID 731 (I): HA 4.937 4.937 4.666 0.271 RESID 731 (I): C 175.442 175.442 175.414 0.028 RESID 731 (I): CA 62.678 62.678 61.762 0.916 RESID 731 (I): CB 39.406 39.406 39.757 -0.351 RESID 731 (I): H 9.499 9.499 8.662 0.837 RESID 732 (T): N 115.752 115.752 111.487 4.265 RESID 732 (T): HA 4.812 4.812 4.578 0.234 RESID 732 (T): C 173.575 173.575 174.424 -0.849 RESID 732 (T): CA 58.650 58.650 60.020 -1.370 RESID 732 (T): CB 70.177 70.177 71.794 -1.617 RESID 732 (T): H 8.364 8.364 7.668 0.696 RESID 733 (E): N 124.910 124.910 119.672 5.238 RESID 733 (E): HA 2.973 2.973 4.226 -1.253 RESID 733 (E): C 175.609 175.609 176.137 -0.528 RESID 733 (E): CA 58.662 58.662 56.158 2.504 RESID 733 (E): CB 28.963 28.963 28.930 0.033 RESID 733 (E): H 8.754 8.754 8.804 -0.050 RESID 734 (A): N 117.847 117.847 120.440 -2.593 RESID 734 (A): HA 3.940 3.940 4.372 -0.432 RESID 734 (A): C 177.033 177.033 177.349 -0.316 RESID 734 (A): CA 53.174 53.174 52.798 0.376 RESID 734 (A): CB 19.493 19.493 20.559 -1.066 RESID 734 (A): H 7.538 7.538 7.734 -0.196 RESID 735 (K): N 119.518 119.518 117.762 1.756 RESID 735 (K): HA 4.111 4.111 4.466 -0.355 RESID 735 (K): C 171.953 171.953 174.133 -2.180 RESID 735 (K): CA 54.699 54.699 54.802 -0.103 RESID 735 (K): CB 33.285 33.285 35.356 -2.071 RESID 735 (K): H 7.326 7.326 7.995 -0.669 RESID 736 (K): N 123.200 123.200 118.850 4.350 RESID 736 (K): HA 4.731 4.731 4.366 0.365 RESID 736 (K): C 175.123 175.123 174.580 0.543 RESID 736 (K): CA 55.110 55.110 54.134 0.976 RESID 736 (K): CB 34.970 34.970 34.632 0.338 RESID 736 (K): H 7.893 7.893 7.654 0.239 RESID 737 (F): N 117.916 117.916 117.662 0.254 RESID 737 (F): HA 4.994 4.994 4.770 0.224 RESID 737 (F): C 175.595 175.595 175.594 0.001 RESID 737 (F): CA 56.941 56.941 56.621 0.320 RESID 737 (F): CB 43.413 43.413 42.814 0.599 RESID 737 (F): H 9.121 9.121 8.523 0.598 RESID 738 (D): N 119.341 119.341 120.443 -1.102 RESID 738 (D): HA 4.749 4.749 5.229 -0.480 RESID 738 (D): C 176.035 176.035 176.631 -0.596 RESID 738 (D): CA 55.712 55.712 54.920 0.792 RESID 738 (D): CB 41.709 41.709 42.215 -0.506 RESID 738 (D): H 9.377 9.377 9.089 0.288 RESID 739 (S): N 108.518 108.518 112.307 -3.789 RESID 739 (S): HA 4.694 4.694 4.895 -0.201 RESID 739 (S): C 173.791 173.791 173.875 -0.084 RESID 739 (S): CA 57.049 57.049 57.980 -0.931 RESID 739 (S): CB 66.839 66.839 66.508 0.331 RESID 739 (S): H 7.447 7.447 7.715 -0.268 RESID 740 (L): N 122.626 122.626 125.212 -2.586 RESID 740 (L): HA 3.811 3.811 4.086 -0.275 RESID 740 (L): C 177.172 177.172 177.653 -0.481 RESID 740 (L): CA 57.469 57.469 58.538 -1.069 RESID 740 (L): CB 40.819 40.819 42.092 -1.273 RESID 740 (L): H 8.969 8.969 9.096 -0.127 RESID 741 (L): N 116.575 116.575 119.451 -2.876 RESID 741 (L): HA 3.837 3.837 4.004 -0.167 RESID 741 (L): C 177.492 177.492 178.489 -0.997 RESID 741 (L): CA 58.264 58.264 58.783 -0.519 RESID 741 (L): CB 41.929 41.929 40.947 0.982 RESID 741 (L): H 7.770 7.770 7.764 0.006 RESID 742 (E): N 116.865 116.865 119.092 -2.227 RESID 742 (E): HA 3.918 3.918 3.996 -0.078 RESID 742 (E): C 178.252 178.252 178.955 -0.703 RESID 742 (E): CA 59.391 59.391 60.129 -0.738 RESID 742 (E): CB 30.459 30.459 29.352 1.107 RESID 742 (E): H 7.585 7.585 7.882 -0.297 RESID 743 (L): N 122.164 122.164 120.409 1.755 RESID 743 (L): HA 2.028 2.028 2.311 -0.283 RESID 743 (L): C 177.335 177.335 178.334 -0.999 RESID 743 (L): CA 58.771 58.771 57.649 1.122 RESID 743 (L): CB 41.827 41.827 41.641 0.186 RESID 743 (L): H 7.109 7.109 7.330 -0.221 RESID 744 (V): N 119.760 119.760 118.972 0.788 RESID 744 (V): HA 2.853 2.853 3.307 -0.454 RESID 744 (V): C 177.675 177.675 178.105 -0.430 RESID 744 (V): CA 67.113 67.113 66.756 0.357 RESID 744 (V): CB 31.111 31.111 30.837 0.274 RESID 744 (V): H 8.113 8.113 8.228 -0.115 RESID 745 (E): N 116.227 116.227 119.632 -3.405 RESID 745 (E): HA 3.762 3.762 3.750 0.012 RESID 745 (E): C 179.530 179.530 179.163 0.367 RESID 745 (E): CA 59.438 59.438 59.458 -0.020 RESID 745 (E): CB 29.152 29.152 29.223 -0.071 RESID 745 (E): H 8.182 8.182 8.303 -0.121 RESID 746 (Y): N 120.102 120.102 119.724 0.378 RESID 746 (Y): HA 4.147 4.147 3.792 0.355 RESID 746 (Y): C 179.970 179.970 178.222 1.748 RESID 746 (Y): CA 62.730 62.730 62.149 0.581 RESID 746 (Y): CB 38.888 38.888 38.294 0.594 RESID 746 (Y): H 7.795 7.795 8.328 -0.533 RESID 747 (Y): N 118.508 118.508 117.666 0.842 RESID 747 (Y): HA 5.101 5.101 4.479 0.622 RESID 747 (Y): C 175.885 175.885 178.318 -2.433 RESID 747 (Y): CA 61.177 61.177 61.048 0.129 RESID 747 (Y): CB 37.043 37.043 38.100 -1.057 RESID 747 (Y): H 7.798 7.798 8.061 -0.263 RESID 748 (Q): N 118.741 118.741 118.591 0.150 RESID 748 (Q): HA 4.420 4.420 3.820 0.600 RESID 748 (Q): C 177.767 177.767 176.743 1.024 RESID 748 (Q): CA 57.871 57.871 58.574 -0.703 RESID 748 (Q): CB 28.673 28.673 28.498 0.175 RESID 748 (Q): H 7.925 7.925 8.006 -0.081 RESID 749 (C): N 111.312 111.312 114.759 -3.447 RESID 749 (C): HA 4.641 4.641 4.403 0.238 RESID 749 (C): C 173.010 173.010 175.021 -2.011 RESID 749 (C): CA 57.535 57.535 58.735 -1.200 RESID 749 (C): CB 29.179 29.179 29.487 -0.308 RESID 749 (C): H 7.178 7.178 7.177 0.001 RESID 750 (H): N 120.386 120.386 119.239 1.147 RESID 750 (H): HA 4.368 4.368 4.589 -0.221 RESID 750 (H): C 171.815 171.815 174.211 -2.396 RESID 750 (H): CA 55.168 55.168 54.465 0.703 RESID 750 (H): CB 29.306 29.306 30.945 -1.639 RESID 750 (H): H 7.540 7.540 7.764 -0.224 RESID 751 (S): N 113.259 113.259 116.348 -3.089 RESID 751 (S): HA 3.812 3.812 4.233 -0.421 RESID 751 (S): C 176.644 176.644 175.579 1.065 RESID 751 (S): CA 58.040 58.040 58.600 -0.560 RESID 751 (S): CB 62.954 62.954 63.929 -0.975 RESID 751 (S): H 8.397 8.397 8.749 -0.352 RESID 752 (L): N 127.166 127.166 125.470 1.696 RESID 752 (L): HA 4.140 4.140 4.580 -0.440 RESID 752 (L): C 177.462 177.462 177.337 0.125 RESID 752 (L): CA 58.300 58.300 54.875 3.425 RESID 752 (L): CB 42.332 42.332 41.257 1.075 RESID 752 (L): H 8.580 8.580 8.489 0.091 RESID 753 (K): N 122.119 122.119 119.249 2.870 RESID 753 (K): HA 4.440 4.440 4.592 -0.152 RESID 753 (K): C 176.253 176.253 178.337 -2.084 RESID 753 (K): CA 57.229 57.229 58.376 -1.147 RESID 753 (K): CB 32.344 32.344 32.165 0.179 RESID 753 (K): H 8.322 8.322 7.458 0.864 RESID 754 (E): N 115.310 115.310 119.570 -4.260 RESID 754 (E): HA 4.137 4.137 3.988 0.149 RESID 754 (E): C 176.704 176.704 178.109 -1.405 RESID 754 (E): CA 58.489 58.489 59.122 -0.633 RESID 754 (E): CB 29.677 29.677 29.076 0.601 RESID 754 (E): H 7.197 7.197 8.101 -0.904 RESID 755 (S): N 113.390 113.390 114.291 -0.901 RESID 755 (S): HA 4.583 4.583 4.290 0.293 RESID 755 (S): C 171.185 171.185 175.394 -4.209 RESID 755 (S): CA 59.569 59.569 59.786 -0.217 RESID 755 (S): CB 66.435 66.435 63.505 2.930 RESID 755 (S): H 7.857 7.857 8.359 -0.502 RESID 756 (F): N 121.328 121.328 122.517 -1.189 RESID 756 (F): HA 4.765 4.765 4.847 -0.082 RESID 756 (F): C 175.774 175.774 176.055 -0.281 RESID 756 (F): CA 56.871 56.871 54.989 1.882 RESID 756 (F): CB 39.711 39.711 37.371 2.340 RESID 756 (F): H 8.409 8.409 7.770 0.639 RESID 757 (K): N 121.656 121.656 124.744 -3.088 RESID 757 (K): HA 4.113 4.113 4.180 -0.067 RESID 757 (K): C 177.188 177.188 177.847 -0.659 RESID 757 (K): CA 59.736 59.736 59.388 0.348 RESID 757 (K): CB 32.356 32.356 32.188 0.168 RESID 757 (K): H 8.602 8.602 8.712 -0.110 RESID 758 (Q): N 115.783 115.783 116.745 -0.962 RESID 758 (Q): HA 4.383 4.383 4.196 0.187 RESID 758 (Q): C 175.849 175.849 176.580 -0.731 RESID 758 (Q): CA 55.832 55.832 57.617 -1.785 RESID 758 (Q): CB 28.317 28.317 29.020 -0.703 RESID 758 (Q): H 9.139 9.139 8.432 0.707 RESID 759 (L): N 124.876 124.876 118.833 6.043 RESID 759 (L): HA 3.692 3.692 4.498 -0.806 RESID 759 (L): C 173.219 173.219 175.116 -1.897 RESID 759 (L): CA 52.448 52.448 54.086 -1.638 RESID 759 (L): CB 41.988 41.988 43.926 -1.938 RESID 759 (L): H 7.924 7.924 7.634 0.290 RESID 760 (D): N 119.263 119.263 118.227 1.036 RESID 760 (D): HA 4.567 4.567 4.793 -0.226 RESID 760 (D): C 173.570 173.570 174.450 -0.880 RESID 760 (D): CA 51.875 51.875 53.608 -1.733 RESID 760 (D): CB 39.029 39.029 41.787 -2.758 RESID 760 (D): H 6.564 6.564 7.703 -1.139 RESID 761 (T): N 117.311 117.311 113.250 4.061 RESID 761 (T): HA 4.701 4.701 4.537 0.164 RESID 761 (T): C 172.169 172.169 172.826 -0.657 RESID 761 (T): CA 60.491 60.491 60.372 0.119 RESID 761 (T): CB 69.358 69.358 70.939 -1.581 RESID 761 (T): H 7.699 7.699 7.417 0.282 RESID 762 (T): N 114.211 114.211 113.764 0.447 RESID 762 (T): HA 4.603 4.603 4.540 0.063 RESID 762 (T): C 175.647 175.647 173.920 1.727 RESID 762 (T): CA 60.899 60.899 60.123 0.776 RESID 762 (T): CB 70.981 70.981 71.131 -0.150 RESID 762 (T): H 7.300 7.300 8.057 -0.757 RESID 763 (L): N 117.640 117.640 122.256 -4.616 RESID 763 (L): HA 3.523 3.523 3.775 -0.252 RESID 763 (L): C 174.500 174.500 176.809 -2.309 RESID 763 (L): CA 54.155 54.155 55.155 -1.000 RESID 763 (L): CB 35.747 35.747 39.106 -3.359 RESID 763 (L): H 8.113 8.113 8.541 -0.428 RESID 764 (K): N 127.345 127.345 123.863 3.482 RESID 764 (K): HA 4.011 4.011 3.980 0.031 RESID 764 (K): C 176.781 176.781 176.748 0.033 RESID 764 (K): CA 59.888 59.888 58.027 1.861 RESID 764 (K): CB 35.223 35.223 33.291 1.932 RESID 764 (K): H 7.181 7.181 8.357 -1.176 RESID 765 (Y): N 115.756 115.756 116.196 -0.440 RESID 765 (Y): HA 5.521 5.521 5.011 0.510 RESID 765 (Y): C 172.106 172.106 173.124 -1.018 RESID 765 (Y): CA 52.621 52.621 54.863 -2.242 RESID 765 (Y): CB 40.518 40.518 39.384 1.134 RESID 765 (Y): H 7.877 7.877 7.689 0.188 RESID 766 (P): HA 3.673 3.673 4.498 -0.825 RESID 766 (P): C 180.696 180.696 176.973 3.723 RESID 766 (P): CA 62.611 62.611 61.776 0.835 RESID 767 (Y): N 122.570 122.570 115.574 6.996 RESID 767 (Y): HA 3.817 3.817 4.164 -0.347 RESID 767 (Y): C 174.769 174.769 176.952 -2.183 RESID 767 (Y): CA 61.183 61.183 59.687 1.496 RESID 767 (Y): CB 37.467 37.467 37.734 -0.267 RESID 767 (Y): H 8.341 8.341 8.094 0.247 RESID 768 (K): N 118.398 118.398 118.912 -0.514 RESID 768 (K): HA 3.942 3.942 3.832 0.110 RESID 768 (K): C 176.453 176.453 176.387 0.066 RESID 768 (K): CA 56.901 56.901 57.830 -0.929 RESID 768 (K): CB 32.581 32.581 32.054 0.527 RESID 768 (K): H 6.790 6.790 7.058 -0.268 RESID 769 (S): N 114.260 114.260 111.427 2.833 RESID 769 (S): HA 4.384 4.384 4.140 0.244 RESID 769 (S): C 174.124 174.124 173.498 0.626 RESID 769 (S): CA 58.802 58.802 58.881 -0.079 RESID 769 (S): CB 64.206 64.206 62.701 1.505 RESID 769 (S): H 7.769 7.769 8.011 -0.242 RESID 770 (R): N 122.485 122.485 119.728 2.757 RESID 770 (R): HA 4.378 4.378 4.493 -0.115 RESID 770 (R): C 175.139 175.139 174.406 0.733 RESID 770 (R): CA 55.628 55.628 55.653 -0.025 RESID 770 (R): CB 30.935 30.935 30.164 0.771 RESID 770 (R): H 8.109 8.109 8.194 -0.085 N HA C CA CB H RESID 661 (P): ----- 0.122 ----- ----- ----- ----- RESID 662 (P): ----- -0.093 1.058 0.150 0.232 ----- RESID 663 (S): -3.056 -0.237 -0.699 -0.042 -0.140 -0.414 RESID 664 (R): 1.240 -0.288 -0.067 0.054 -1.493 -0.052 RESID 665 (E): 5.843 0.273 1.129 -0.963 0.986 -0.219 RESID 666 (I): 5.130 -0.289 -0.395 0.624 0.266 0.408 RESID 667 (D): -3.930 0.085 0.448 -0.610 0.672 -0.457 RESID 668 (Y): 3.044 -0.071 -1.150 0.540 -1.357 0.826 RESID 669 (T): -0.867 0.449 0.108 0.948 0.659 0.464 RESID 670 (A): -1.741 0.171 0.625 -0.628 0.191 0.314 RESID 671 (Y): 1.421 -0.066 1.484 2.041 -0.337 0.675 RESID 672 (P): ----- 0.075 -2.866 0.278 -0.905 ----- RESID 673 (W): -3.480 -0.028 0.800 -1.290 3.901 -0.873 RESID 674 (F): -0.533 0.157 0.702 3.451 -0.322 0.020 RESID 675 (A): 0.219 0.317 0.429 1.152 1.373 1.087 RESID 676 (G): ----- ----- 0.245 2.122 ----- ----- RESID 677 (N): 4.135 -0.216 0.159 -0.581 -1.071 0.111 RESID 678 (M): 0.385 -0.618 0.208 2.172 -0.477 -0.728 RESID 679 (E): 1.870 -0.189 1.688 0.202 0.408 -0.071 RESID 680 (R): 3.392 -0.622 -0.241 1.339 0.561 0.649 RESID 681 (Q): -0.888 0.010 -0.031 1.096 0.234 0.360 RESID 682 (Q): -2.250 -0.023 -0.208 -0.106 -0.329 -0.375 RESID 683 (T): 0.371 -0.276 -0.740 0.526 -0.057 -0.257 RESID 684 (D): 1.901 -0.126 0.063 0.622 -0.733 0.422 RESID 685 (N): -2.925 -0.125 -0.981 0.065 -0.296 0.037 RESID 686 (L): -1.302 0.221 1.033 -0.308 0.777 -0.333 RESID 687 (L): -0.788 -0.177 0.530 0.427 1.094 0.286 RESID 688 (K): 0.430 -0.322 -0.330 1.972 -0.218 0.160 RESID 689 (S): -1.171 0.131 -0.344 -0.641 -0.066 -0.026 RESID 690 (H): -1.005 0.165 -0.567 -0.063 1.483 0.578 RESID 691 (A): -3.783 -0.291 2.439 0.511 -0.325 -0.100 RESID 692 (S): 2.635 -0.228 -0.459 0.942 -0.112 0.389 RESID 693 (G): -1.056 ----- -0.271 -0.447 ----- 0.687 RESID 694 (T): -0.245 1.008 -0.811 -1.111 -0.661 0.766 RESID 695 (Y): -1.009 0.312 -1.526 0.375 2.655 -0.313 RESID 696 (L): 0.430 -0.056 -0.191 -1.044 0.735 0.481 RESID 697 (I): 1.662 0.512 -1.663 -0.550 -0.779 1.030 RESID 698 (R): -3.448 0.436 -0.401 -1.664 0.625 0.756 RESID 699 (E): 1.927 0.106 1.164 0.391 -0.945 0.457 RESID 700 (R): 0.499 -0.085 ----- ----- -0.221 0.089 RESID 701 (P): ----- 0.155 ----- 0.045 -0.643 ----- RESID 702 (A): -3.161 0.056 -0.540 -0.354 0.393 -0.293 RESID 703 (E): -2.977 0.007 -0.131 -0.335 -0.079 -1.129 RESID 704 (A): -1.564 -0.019 2.324 1.778 -0.901 0.168 RESID 705 (E): 2.573 0.056 0.233 -1.036 -5.735 -0.032 RESID 706 (R): -2.659 0.015 -0.084 0.326 0.722 -0.313 RESID 707 (F): 0.311 1.329 0.525 -2.636 0.535 0.475 RESID 708 (A): -2.578 0.341 1.571 -0.331 -0.083 0.731 RESID 709 (I): -2.617 -0.073 -0.381 0.122 -0.326 0.221 RESID 710 (S): 6.001 0.243 -0.439 0.424 0.010 0.131 RESID 711 (I): -3.476 0.100 -0.048 -1.310 0.210 0.259 RESID 712 (K): 1.264 -0.538 -0.012 -0.121 -1.130 0.295 RESID 713 (F): 3.048 -0.098 0.188 1.312 -0.614 0.443 RESID 714 (N): -0.729 -0.235 0.079 1.079 -1.323 -0.207 RESID 715 (D): 3.491 0.326 0.151 -0.378 0.751 -0.130 RESID 716 (E): 1.263 0.134 -1.449 -0.198 1.041 0.502 RESID 717 (V): -4.606 0.175 -0.963 1.224 1.433 -0.123 RESID 718 (K): -1.846 -0.033 -0.301 -1.368 0.541 0.075 RESID 719 (H): -0.575 0.268 -0.354 0.147 2.717 0.371 RESID 720 (I): 0.215 0.082 1.391 -0.151 2.847 0.423 RESID 721 (K): -1.332 -0.183 -1.063 1.786 0.794 0.313 RESID 722 (V): -0.280 -0.008 -0.269 -0.281 1.548 -0.096 RESID 723 (V): -0.565 0.325 -0.661 -0.966 1.071 0.365 RESID 724 (E): -2.199 0.235 0.583 -0.038 0.549 0.073 RESID 725 (K): 1.552 -0.010 0.387 0.715 -0.454 0.341 RESID 726 (D): 5.773 -0.057 -0.803 0.484 0.496 0.570 RESID 727 (N): 0.032 0.232 0.439 -0.041 1.087 -0.225 RESID 728 (W): 3.859 0.416 0.093 1.195 0.842 0.574 RESID 729 (I): 1.692 0.572 1.219 -0.702 0.196 0.068 RESID 730 (H): -2.371 -0.092 -0.160 0.737 0.329 0.105 RESID 731 (I): -1.261 0.271 0.028 0.916 -0.351 0.837 RESID 732 (T): 4.265 0.234 -0.849 -1.370 -1.617 0.696 RESID 733 (E): 5.238 -1.253 -0.528 2.504 0.033 -0.050 RESID 734 (A): -2.593 -0.432 -0.316 0.376 -1.066 -0.196 RESID 735 (K): 1.756 -0.355 -2.180 -0.103 -2.071 -0.669 RESID 736 (K): 4.350 0.365 0.543 0.976 0.338 0.239 RESID 737 (F): 0.254 0.224 0.001 0.320 0.599 0.598 RESID 738 (D): -1.102 -0.480 -0.596 0.792 -0.506 0.288 RESID 739 (S): -3.789 -0.201 -0.084 -0.931 0.331 -0.268 RESID 740 (L): -2.586 -0.275 -0.481 -1.069 -1.273 -0.127 RESID 741 (L): -2.876 -0.167 -0.997 -0.519 0.982 0.006 RESID 742 (E): -2.227 -0.078 -0.703 -0.738 1.107 -0.297 RESID 743 (L): 1.755 -0.283 -0.999 1.122 0.186 -0.221 RESID 744 (V): 0.788 -0.454 -0.430 0.357 0.274 -0.115 RESID 745 (E): -3.405 0.012 0.367 -0.020 -0.071 -0.121 RESID 746 (Y): 0.378 0.355 1.748 0.581 0.594 -0.533 RESID 747 (Y): 0.842 0.622 -2.433 0.129 -1.057 -0.263 RESID 748 (Q): 0.150 0.600 1.024 -0.703 0.175 -0.081 RESID 749 (C): -3.447 0.238 -2.011 -1.200 -0.308 0.001 RESID 750 (H): 1.147 -0.221 -2.396 0.703 -1.639 -0.224 RESID 751 (S): -3.089 -0.421 1.065 -0.560 -0.975 -0.352 RESID 752 (L): 1.696 -0.440 0.125 3.425 1.075 0.091 RESID 753 (K): 2.870 -0.152 -2.084 -1.147 0.179 0.864 RESID 754 (E): -4.260 0.149 -1.405 -0.633 0.601 -0.904 RESID 755 (S): -0.901 0.293 -4.209 -0.217 2.930 -0.502 RESID 756 (F): -1.189 -0.082 -0.281 1.882 2.340 0.639 RESID 757 (K): -3.088 -0.067 -0.659 0.348 0.168 -0.110 RESID 758 (Q): -0.962 0.187 -0.731 -1.785 -0.703 0.707 RESID 759 (L): 6.043 -0.806 -1.897 -1.638 -1.938 0.290 RESID 760 (D): 1.036 -0.226 -0.880 -1.733 -2.758 -1.139 RESID 761 (T): 4.061 0.164 -0.657 0.119 -1.581 0.282 RESID 762 (T): 0.447 0.063 1.727 0.776 -0.150 -0.757 RESID 763 (L): -4.616 -0.252 -2.309 -1.000 -3.359 -0.428 RESID 764 (K): 3.482 0.031 0.033 1.861 1.932 -1.176 RESID 765 (Y): -0.440 0.510 -1.018 -2.242 1.134 0.188 RESID 766 (P): ----- -0.825 3.723 0.835 ----- ----- RESID 767 (Y): 6.996 -0.347 -2.183 1.496 -0.267 0.247 RESID 768 (K): -0.514 0.110 0.066 -0.929 0.527 -0.268 RESID 769 (S): 2.833 0.244 0.626 -0.079 1.505 -0.242 RESID 770 (R): 2.757 -0.115 0.733 -0.025 0.771 -0.085 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 105 Average Difference: -0.110 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 113 Average Difference: -0.004 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 108 Average Difference: 0.184 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 109 Average Difference: -0.126 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 107 Average Difference: -0.076 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 105 Average Difference: -0.071 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.098 1.467 RESID 660 (R): HA 4.630 4.630 4.413 0.217 RESID 660 (R): C 173.529 173.529 175.407 -1.878 RESID 660 (R): CA 53.869 53.869 56.725 -2.856 RESID 660 (R): CB 30.428 30.428 28.931 1.497 RESID 660 (R): H 8.295 8.295 8.439 -0.144 RESID 661 (P): HA 4.672 4.672 4.624 0.048 RESID 662 (P): HA 4.412 4.412 4.537 -0.125 RESID 662 (P): C 177.096 177.096 176.652 0.444 RESID 662 (P): CA 63.296 63.296 62.446 0.850 RESID 662 (P): CB 32.022 32.022 32.674 -0.652 RESID 663 (S): N 116.025 116.025 114.010 2.015 RESID 663 (S): HA 4.374 4.374 4.478 -0.104 RESID 663 (S): C 174.815 174.815 176.248 -1.433 RESID 663 (S): CA 58.797 58.797 59.651 -0.855 RESID 663 (S): CB 64.024 64.024 63.242 0.782 RESID 663 (S): H 8.406 8.406 8.369 0.037 RESID 664 (R): N 122.062 122.062 119.669 2.393 RESID 664 (R): HA 4.379 4.379 4.066 0.313 RESID 664 (R): C 175.958 175.958 175.352 0.606 RESID 664 (R): CA 56.136 56.136 57.599 -1.463 RESID 664 (R): CB 30.712 30.712 29.404 1.308 RESID 664 (R): H 8.371 8.371 8.402 -0.031 RESID 665 (E): N 122.160 122.160 118.262 3.898 RESID 665 (E): HA 4.313 4.313 4.092 0.221 RESID 665 (E): C 175.842 175.842 175.257 0.585 RESID 665 (E): CA 56.410 56.410 57.388 -0.978 RESID 665 (E): CB 29.972 29.972 29.961 0.011 RESID 665 (E): H 8.352 8.352 8.362 -0.010 RESID 666 (I): N 123.828 123.828 122.147 1.681 RESID 666 (I): HA 3.840 3.840 4.292 -0.452 RESID 666 (I): C 174.373 174.373 176.135 -1.762 RESID 666 (I): CA 60.927 60.927 60.958 -0.031 RESID 666 (I): CB 39.541 39.541 39.141 0.401 RESID 666 (I): H 7.938 7.938 8.478 -0.540 RESID 667 (D): N 124.338 124.338 128.235 -3.897 RESID 667 (D): HA 4.619 4.619 4.782 -0.163 RESID 667 (D): C 177.006 177.006 176.520 0.486 RESID 667 (D): CA 52.052 52.052 54.073 -2.021 RESID 667 (D): CB 40.364 40.364 40.876 -0.512 RESID 667 (D): H 8.111 8.111 8.855 -0.744 RESID 668 (Y): N 125.199 125.199 123.570 1.629 RESID 668 (Y): HA 4.188 4.188 4.271 -0.083 RESID 668 (Y): C 175.947 175.947 177.055 -1.108 RESID 668 (Y): CA 60.683 60.683 59.972 0.711 RESID 668 (Y): CB 36.236 36.236 37.670 -1.434 RESID 668 (Y): H 8.495 8.495 8.288 0.207 RESID 669 (T): N 108.617 108.617 112.535 -3.918 RESID 669 (T): HA 4.148 4.148 3.333 0.815 RESID 669 (T): C 175.184 175.184 175.352 -0.168 RESID 669 (T): CA 65.022 65.022 64.458 0.564 RESID 669 (T): CB 69.280 69.280 67.633 1.647 RESID 669 (T): H 8.011 8.011 7.790 0.221 RESID 670 (A): N 121.275 121.275 123.446 -2.171 RESID 670 (A): HA 4.076 4.076 4.114 -0.038 RESID 670 (A): C 177.815 177.815 177.810 0.005 RESID 670 (A): CA 52.556 52.556 52.841 -0.285 RESID 670 (A): CB 18.874 18.874 18.828 0.046 RESID 670 (A): H 7.411 7.411 7.252 0.159 RESID 671 (Y): N 117.883 117.883 118.536 -0.653 RESID 671 (Y): HA 4.301 4.301 4.237 0.064 RESID 671 (Y): C 176.698 176.698 174.870 1.828 RESID 671 (Y): CA 56.986 56.986 56.902 0.084 RESID 671 (Y): CB 36.815 36.815 36.880 -0.065 RESID 671 (Y): H 7.538 7.538 7.590 -0.052 RESID 672 (P): HA 4.356 4.356 4.163 0.193 RESID 672 (P): C 173.452 173.452 176.213 -2.761 RESID 672 (P): CA 64.323 64.323 64.536 -0.213 RESID 672 (P): CB 31.223 31.223 31.822 -0.599 RESID 673 (W): N 110.044 110.044 111.568 -1.524 RESID 673 (W): HA 4.792 4.792 4.914 -0.122 RESID 673 (W): C 175.577 175.577 174.275 1.302 RESID 673 (W): CA 53.157 53.157 54.581 -1.424 RESID 673 (W): CB 32.373 32.373 28.598 3.775 RESID 673 (W): H 6.229 6.229 7.296 -1.067 RESID 674 (F): N 123.205 123.205 122.681 0.524 RESID 674 (F): HA 5.171 5.171 4.754 0.417 RESID 674 (F): C 174.832 174.832 173.774 1.058 RESID 674 (F): CA 59.872 59.872 56.930 2.942 RESID 674 (F): CB 40.208 40.208 41.004 -0.796 RESID 674 (F): H 7.625 7.625 7.928 -0.303 RESID 675 (A): N 130.669 130.669 130.701 -0.032 RESID 675 (A): HA 4.948 4.948 4.804 0.144 RESID 675 (A): C 177.266 177.266 175.941 1.325 RESID 675 (A): CA 51.268 51.268 50.717 0.551 RESID 675 (A): CB 22.428 22.428 20.468 1.960 RESID 675 (A): H 9.097 9.097 8.649 0.448 RESID 676 (G): C 174.230 174.230 174.143 0.087 RESID 676 (G): CA 46.930 46.930 44.934 1.996 RESID 677 (N): N 124.910 124.910 121.100 3.810 RESID 677 (N): HA 4.894 4.894 4.266 0.628 RESID 677 (N): C 174.597 174.597 173.836 0.761 RESID 677 (N): CA 52.942 52.942 54.264 -1.322 RESID 677 (N): CB 36.959 36.959 38.100 -1.141 RESID 677 (N): H 8.682 8.682 8.591 0.091 RESID 678 (M): N 122.347 122.347 123.715 -1.368 RESID 678 (M): HA 4.115 4.115 4.701 -0.586 RESID 678 (M): C 175.451 175.451 174.555 0.896 RESID 678 (M): CA 56.675 56.675 55.104 1.571 RESID 678 (M): CB 35.208 35.208 35.763 -0.555 RESID 678 (M): H 7.006 7.006 8.434 -1.428 RESID 679 (E): N 124.989 124.989 125.693 -0.704 RESID 679 (E): HA 4.291 4.291 4.310 -0.019 RESID 679 (E): C 178.232 178.232 176.836 1.396 RESID 679 (E): CA 56.127 56.127 56.986 -0.859 RESID 679 (E): CB 30.932 30.932 30.976 -0.044 RESID 679 (E): H 8.761 8.761 9.014 -0.253 RESID 680 (R): N 125.521 125.521 122.928 2.593 RESID 680 (R): HA 3.336 3.336 3.932 -0.596 RESID 680 (R): C 177.707 177.707 178.170 -0.463 RESID 680 (R): CA 61.044 61.044 60.635 0.409 RESID 680 (R): CB 30.057 30.057 30.045 0.012 RESID 680 (R): H 9.406 9.406 8.786 0.620 RESID 681 (Q): N 117.320 117.320 117.929 -0.609 RESID 681 (Q): HA 4.065 4.065 4.037 0.028 RESID 681 (Q): C 178.317 178.317 178.257 0.060 RESID 681 (Q): CA 59.751 59.751 58.799 0.952 RESID 681 (Q): CB 27.784 27.784 27.654 0.130 RESID 681 (Q): H 9.048 9.048 8.665 0.383 RESID 682 (Q): N 117.909 117.909 119.819 -1.910 RESID 682 (Q): HA 4.121 4.121 4.186 -0.065 RESID 682 (Q): C 178.190 178.190 178.572 -0.382 RESID 682 (Q): CA 58.743 58.743 59.031 -0.288 RESID 682 (Q): CB 28.315 28.315 28.629 -0.314 RESID 682 (Q): H 7.182 7.182 8.303 -1.121 RESID 683 (T): N 117.007 117.007 116.222 0.785 RESID 683 (T): HA 3.681 3.681 4.000 -0.319 RESID 683 (T): C 175.786 175.786 176.651 -0.865 RESID 683 (T): CA 67.702 67.702 67.664 0.038 RESID 683 (T): CB 68.000 68.000 68.218 -0.218 RESID 683 (T): H 7.903 7.903 8.488 -0.585 RESID 684 (D): N 122.824 122.824 121.169 1.655 RESID 684 (D): HA 4.280 4.280 4.441 -0.161 RESID 684 (D): C 178.269 178.269 178.386 -0.117 RESID 684 (D): CA 58.136 58.136 57.643 0.493 RESID 684 (D): CB 40.178 40.178 40.839 -0.661 RESID 684 (D): H 8.430 8.430 8.353 0.077 RESID 685 (N): N 115.634 115.634 118.752 -3.118 RESID 685 (N): HA 4.359 4.359 4.528 -0.169 RESID 685 (N): C 177.065 177.065 177.929 -0.864 RESID 685 (N): CA 55.911 55.911 55.442 0.469 RESID 685 (N): CB 38.506 38.506 38.376 0.130 RESID 685 (N): H 7.647 7.647 7.817 -0.170 RESID 686 (L): N 120.594 120.594 121.498 -0.904 RESID 686 (L): HA 4.229 4.229 4.091 0.138 RESID 686 (L): C 179.502 179.502 179.111 0.391 RESID 686 (L): CA 57.980 57.980 58.357 -0.377 RESID 686 (L): CB 43.103 43.103 42.301 0.802 RESID 686 (L): H 8.093 8.093 8.484 -0.391 RESID 687 (L): N 115.149 115.149 117.963 -2.814 RESID 687 (L): HA 4.082 4.082 4.263 -0.181 RESID 687 (L): C 178.910 178.910 179.171 -0.261 RESID 687 (L): CA 56.917 56.917 57.150 -0.233 RESID 687 (L): CB 42.898 42.898 41.854 1.044 RESID 687 (L): H 8.386 8.386 8.218 0.168 RESID 688 (K): N 118.086 118.086 119.292 -1.206 RESID 688 (K): HA 3.738 3.738 4.035 -0.297 RESID 688 (K): C 177.312 177.312 177.920 -0.608 RESID 688 (K): CA 60.509 60.509 59.126 1.383 RESID 688 (K): CB 32.090 32.090 32.490 -0.400 RESID 688 (K): H 7.752 7.752 7.925 -0.173 RESID 689 (S): N 111.134 111.134 112.537 -1.403 RESID 689 (S): HA 4.460 4.460 4.421 0.039 RESID 689 (S): C 174.501 174.501 173.579 0.922 RESID 689 (S): CA 58.559 58.559 58.359 0.200 RESID 689 (S): CB 63.528 63.528 62.988 0.540 RESID 689 (S): H 7.629 7.629 7.682 -0.053 RESID 690 (H): N 120.218 120.218 119.326 0.892 RESID 690 (H): HA 4.656 4.656 4.941 -0.285 RESID 690 (H): C 173.855 173.855 174.175 -0.320 RESID 690 (H): CA 56.219 56.219 55.129 1.090 RESID 690 (H): CB 31.924 31.924 32.662 -0.738 RESID 690 (H): H 7.701 7.701 7.623 0.078 RESID 691 (A): N 120.317 120.317 122.569 -2.252 RESID 691 (A): HA 4.331 4.331 4.481 -0.150 RESID 691 (A): C 179.494 179.494 177.779 1.715 RESID 691 (A): CA 51.850 51.850 51.919 -0.070 RESID 691 (A): CB 20.045 20.045 19.898 0.147 RESID 691 (A): H 8.453 8.453 8.516 -0.063 RESID 692 (S): N 117.274 117.274 114.935 2.339 RESID 692 (S): HA 4.089 4.089 4.735 -0.646 RESID 692 (S): C 175.336 175.336 174.308 1.028 RESID 692 (S): CA 60.531 60.531 59.658 0.873 RESID 692 (S): CB 63.308 63.308 63.093 0.215 RESID 692 (S): H 8.997 8.997 8.597 0.400 RESID 693 (G): N 113.573 113.573 108.565 5.008 RESID 693 (G): C 174.808 174.808 173.209 1.599 RESID 693 (G): CA 44.859 44.859 44.779 0.080 RESID 693 (G): H 9.926 9.926 8.259 1.667 RESID 694 (T): N 121.076 121.076 120.376 0.700 RESID 694 (T): HA 5.962 5.962 5.532 0.430 RESID 694 (T): C 173.297 173.297 173.433 -0.136 RESID 694 (T): CA 63.612 63.612 63.203 0.409 RESID 694 (T): CB 68.317 68.317 69.665 -1.348 RESID 694 (T): H 8.291 8.291 7.669 0.622 RESID 695 (Y): N 123.616 123.616 124.662 -1.046 RESID 695 (Y): HA 6.041 6.041 5.678 0.363 RESID 695 (Y): C 171.831 171.831 173.067 -1.236 RESID 695 (Y): CA 55.305 55.305 54.851 0.454 RESID 695 (Y): CB 44.359 44.359 41.822 2.537 RESID 695 (Y): H 8.805 8.805 9.193 -0.388 RESID 696 (L): N 115.449 115.449 114.336 1.113 RESID 696 (L): HA 5.159 5.159 5.077 0.082 RESID 696 (L): C 174.331 174.331 174.541 -0.210 RESID 696 (L): CA 53.857 53.857 54.633 -0.776 RESID 696 (L): CB 46.893 46.893 46.224 0.669 RESID 696 (L): H 9.105 9.105 8.452 0.653 RESID 697 (I): N 121.911 121.911 118.380 3.531 RESID 697 (I): HA 5.419 5.419 4.757 0.662 RESID 697 (I): C 173.476 173.476 175.460 -1.984 RESID 697 (I): CA 59.925 59.925 58.970 0.955 RESID 697 (I): CB 38.929 38.929 39.377 -0.448 RESID 697 (I): H 9.313 9.313 8.065 1.248 RESID 698 (R): N 122.878 122.878 122.539 0.339 RESID 698 (R): HA 5.292 5.292 5.303 -0.011 RESID 698 (R): C 174.308 174.308 175.287 -0.979 RESID 698 (R): CA 51.744 51.744 53.782 -2.038 RESID 698 (R): CB 33.517 33.517 34.045 -0.529 RESID 698 (R): H 9.185 9.185 9.040 0.145 RESID 699 (E): N 122.405 122.405 121.123 1.282 RESID 699 (E): HA 4.897 4.897 4.744 0.153 RESID 699 (E): C 176.242 176.242 174.790 1.452 RESID 699 (E): CA 55.526 55.526 55.981 -0.455 RESID 699 (E): CB 32.133 32.133 32.410 -0.277 RESID 699 (E): H 8.634 8.634 8.915 -0.281 RESID 700 (R): N 125.045 125.045 127.469 -2.424 RESID 700 (R): HA 4.694 4.694 4.755 -0.061 RESID 700 (R): CB 31.573 31.573 31.505 0.069 RESID 700 (R): H 8.639 8.639 8.023 0.616 RESID 701 (P): HA 4.414 4.414 4.226 0.188 RESID 701 (P): CA 63.411 63.411 63.518 -0.107 RESID 701 (P): CB 30.498 30.498 31.320 -0.822 RESID 702 (A): N 122.925 122.925 128.724 -5.799 RESID 702 (A): HA 4.322 4.322 4.531 -0.209 RESID 702 (A): C 176.610 176.610 177.484 -0.874 RESID 702 (A): CA 51.802 51.802 51.212 0.590 RESID 702 (A): CB 20.391 20.391 21.576 -1.185 RESID 702 (A): H 7.888 7.888 7.873 0.015 RESID 703 (E): N 118.799 118.799 119.139 -0.340 RESID 703 (E): HA 4.237 4.237 4.252 -0.015 RESID 703 (E): C 176.717 176.717 178.803 -2.086 RESID 703 (E): CA 56.901 56.901 58.175 -1.274 RESID 703 (E): CB 30.086 30.086 29.950 0.136 RESID 703 (E): H 7.947 7.947 8.909 -0.962 RESID 704 (A): N 120.631 120.631 122.135 -1.504 RESID 704 (A): HA 4.415 4.415 4.176 0.239 RESID 704 (A): C 178.411 178.411 177.680 0.731 RESID 704 (A): CA 54.208 54.208 54.092 0.116 RESID 704 (A): CB 19.243 19.243 18.849 0.394 RESID 704 (A): H 8.643 8.643 8.154 0.489 RESID 705 (E): N 119.341 119.341 117.032 2.309 RESID 705 (E): HA 4.856 4.856 4.944 -0.088 RESID 705 (E): C 176.013 176.013 176.318 -0.305 RESID 705 (E): CA 54.858 54.858 55.663 -0.805 RESID 705 (E): CB 26.834 26.834 30.960 -4.126 RESID 705 (E): H 7.635 7.635 8.119 -0.484 RESID 706 (R): N 120.355 120.355 119.847 0.508 RESID 706 (R): HA 3.965 3.965 4.366 -0.401 RESID 706 (R): C 175.117 175.117 175.717 -0.600 RESID 706 (R): CA 58.155 58.155 55.822 2.333 RESID 706 (R): CB 31.691 31.691 32.202 -0.511 RESID 706 (R): H 7.971 7.971 8.215 -0.244 RESID 707 (F): N 112.251 112.251 116.524 -4.273 RESID 707 (F): HA 5.905 5.905 4.983 0.922 RESID 707 (F): C 173.875 173.875 173.697 0.178 RESID 707 (F): CA 54.809 54.809 56.293 -1.484 RESID 707 (F): CB 43.075 43.075 43.489 -0.414 RESID 707 (F): H 7.857 7.857 7.383 0.474 RESID 708 (A): N 118.730 118.730 121.502 -2.772 RESID 708 (A): HA 5.454 5.454 4.878 0.576 RESID 708 (A): C 176.479 176.479 175.502 0.977 RESID 708 (A): CA 50.842 50.842 51.047 -0.205 RESID 708 (A): CB 21.718 21.718 22.139 -0.421 RESID 708 (A): H 9.205 9.205 8.719 0.486 RESID 709 (I): N 120.037 120.037 123.178 -3.141 RESID 709 (I): HA 4.746 4.746 4.840 -0.094 RESID 709 (I): C 175.120 175.120 175.705 -0.585 RESID 709 (I): CA 60.723 60.723 59.114 1.609 RESID 709 (I): CB 40.300 40.300 39.479 0.821 RESID 709 (I): H 9.262 9.262 8.972 0.290 RESID 710 (S): N 125.087 125.087 121.171 3.916 RESID 710 (S): HA 5.468 5.468 5.007 0.461 RESID 710 (S): C 172.060 172.060 172.314 -0.254 RESID 710 (S): CA 57.761 57.761 57.079 0.682 RESID 710 (S): CB 65.210 65.210 64.801 0.409 RESID 710 (S): H 9.205 9.205 8.474 0.731 RESID 711 (I): N 121.753 121.753 125.545 -3.792 RESID 711 (I): HA 5.195 5.195 4.963 0.232 RESID 711 (I): C 173.070 173.070 172.862 0.208 RESID 711 (I): CA 57.755 57.755 59.114 -1.359 RESID 711 (I): CB 43.357 43.357 43.021 0.336 RESID 711 (I): H 8.989 8.989 8.852 0.137 RESID 712 (K): N 128.758 128.758 127.476 1.282 RESID 712 (K): HA 4.787 4.787 5.032 -0.245 RESID 712 (K): C 174.899 174.899 174.938 -0.039 RESID 712 (K): CA 54.367 54.367 54.831 -0.464 RESID 712 (K): CB 33.358 33.358 34.038 -0.680 RESID 712 (K): H 8.894 8.894 8.538 0.356 RESID 713 (F): N 130.369 130.369 125.684 4.685 RESID 713 (F): HA 4.947 4.947 4.716 0.231 RESID 713 (F): C 174.238 174.238 173.777 0.461 RESID 713 (F): CA 58.165 58.165 57.621 0.544 RESID 713 (F): CB 41.804 41.804 43.544 -1.740 RESID 713 (F): H 9.464 9.464 9.182 0.282 RESID 714 (N): N 125.719 125.719 124.919 0.800 RESID 714 (N): HA 3.941 3.941 4.010 -0.069 RESID 714 (N): C 174.003 174.003 174.777 -0.774 RESID 714 (N): CA 55.230 55.230 54.268 0.962 RESID 714 (N): CB 36.140 36.140 37.158 -1.018 RESID 714 (N): H 8.411 8.411 8.625 -0.214 RESID 715 (D): N 117.904 117.904 114.374 3.530 RESID 715 (D): HA 4.621 4.621 4.140 0.481 RESID 715 (D): C 174.858 174.858 174.093 0.765 RESID 715 (D): CA 55.182 55.182 56.271 -1.089 RESID 715 (D): CB 40.886 40.886 40.524 0.362 RESID 715 (D): H 8.542 8.542 8.349 0.193 RESID 716 (E): N 118.707 118.707 115.108 3.599 RESID 716 (E): HA 4.710 4.710 4.633 0.077 RESID 716 (E): C 173.755 173.755 174.587 -0.832 RESID 716 (E): CA 55.047 55.047 55.053 -0.006 RESID 716 (E): CB 34.286 34.286 34.572 -0.286 RESID 716 (E): H 7.889 7.889 7.697 0.192 RESID 717 (V): N 120.720 120.720 122.953 -2.233 RESID 717 (V): HA 4.430 4.430 4.393 0.037 RESID 717 (V): C 175.071 175.071 176.068 -0.997 RESID 717 (V): CA 62.139 62.139 62.108 0.030 RESID 717 (V): CB 32.071 32.071 31.623 0.448 RESID 717 (V): H 8.536 8.536 8.525 0.011 RESID 718 (K): N 126.403 126.403 128.014 -1.611 RESID 718 (K): HA 4.555 4.555 4.641 -0.086 RESID 718 (K): C 174.578 174.578 174.593 -0.015 RESID 718 (K): CA 53.117 53.117 53.823 -0.706 RESID 718 (K): CB 34.906 34.906 35.000 -0.094 RESID 718 (K): H 8.879 8.879 9.042 -0.163 RESID 719 (H): N 118.939 118.939 117.871 1.068 RESID 719 (H): HA 5.510 5.510 5.229 0.281 RESID 719 (H): C 174.482 174.482 174.496 -0.014 RESID 719 (H): CA 55.418 55.418 55.298 0.120 RESID 719 (H): CB 35.249 35.249 33.211 2.038 RESID 719 (H): H 8.846 8.846 8.385 0.461 RESID 720 (I): N 124.690 124.690 123.519 1.171 RESID 720 (I): HA 4.508 4.508 4.456 0.052 RESID 720 (I): C 176.221 176.221 174.913 1.308 RESID 720 (I): CA 60.283 60.283 60.167 0.116 RESID 720 (I): CB 43.022 43.022 40.670 2.352 RESID 720 (I): H 9.704 9.704 8.933 0.771 RESID 721 (K): N 126.432 126.432 127.890 -1.458 RESID 721 (K): HA 4.135 4.135 4.314 -0.179 RESID 721 (K): C 174.783 174.783 175.252 -0.469 RESID 721 (K): CA 58.478 58.478 56.938 1.540 RESID 721 (K): CB 33.853 33.853 33.052 0.801 RESID 721 (K): H 9.100 9.100 8.736 0.364 RESID 722 (V): N 123.306 123.306 121.443 1.863 RESID 722 (V): HA 4.258 4.258 4.381 -0.123 RESID 722 (V): C 174.284 174.284 174.321 -0.037 RESID 722 (V): CA 61.293 61.293 61.236 0.056 RESID 722 (V): CB 32.546 32.546 32.938 -0.392 RESID 722 (V): H 8.441 8.441 7.918 0.523 RESID 723 (V): N 126.508 126.508 126.925 -0.417 RESID 723 (V): HA 4.282 4.282 4.653 -0.371 RESID 723 (V): C 174.127 174.127 174.156 -0.029 RESID 723 (V): CA 61.600 61.600 60.670 0.929 RESID 723 (V): CB 33.717 33.717 35.166 -1.449 RESID 723 (V): H 8.462 8.462 8.121 0.341 RESID 724 (E): N 126.016 126.016 127.861 -1.845 RESID 724 (E): HA 5.226 5.226 5.041 0.185 RESID 724 (E): C 175.409 175.409 175.113 0.296 RESID 724 (E): CA 54.751 54.751 54.897 -0.146 RESID 724 (E): CB 32.457 32.457 32.422 0.035 RESID 724 (E): H 8.619 8.619 8.441 0.178 RESID 725 (K): N 125.813 125.813 124.292 1.521 RESID 725 (K): HA 4.497 4.497 4.533 -0.036 RESID 725 (K): C 175.635 175.635 175.609 0.026 RESID 725 (K): CA 56.423 56.423 55.816 0.607 RESID 725 (K): CB 35.298 35.298 35.469 -0.171 RESID 725 (K): H 8.740 8.740 8.748 -0.008 RESID 726 (D): N 126.958 126.958 122.232 4.726 RESID 726 (D): HA 4.231 4.231 4.293 -0.062 RESID 726 (D): C 174.341 174.341 174.844 -0.503 RESID 726 (D): CA 56.253 56.253 55.408 0.845 RESID 726 (D): CB 39.499 39.499 40.252 -0.753 RESID 726 (D): H 9.499 9.499 8.697 0.802 RESID 727 (N): N 110.214 110.214 112.363 -2.149 RESID 727 (N): HA 4.265 4.265 4.064 0.201 RESID 727 (N): C 173.779 173.779 172.710 1.069 RESID 727 (N): CA 54.689 54.689 54.311 0.378 RESID 727 (N): CB 37.488 37.488 37.270 0.218 RESID 727 (N): H 8.348 8.348 8.315 0.033 RESID 728 (W): N 119.007 119.007 115.099 3.908 RESID 728 (W): HA 5.390 5.390 5.159 0.231 RESID 728 (W): C 174.779 174.779 175.072 -0.293 RESID 728 (W): CA 56.826 56.826 55.216 1.610 RESID 728 (W): CB 33.555 33.555 32.150 1.405 RESID 728 (W): H 8.063 8.063 7.420 0.643 RESID 729 (I): N 122.016 122.016 121.622 0.394 RESID 729 (I): HA 5.600 5.600 4.766 0.834 RESID 729 (I): C 175.184 175.184 174.170 1.014 RESID 729 (I): CA 58.854 58.854 59.527 -0.673 RESID 729 (I): CB 41.596 41.596 40.891 0.705 RESID 729 (I): H 9.378 9.378 9.266 0.112 RESID 730 (H): N 121.306 121.306 122.491 -1.185 RESID 730 (H): HA 5.218 5.218 5.195 0.023 RESID 730 (H): C 173.714 173.714 174.555 -0.841 RESID 730 (H): CA 56.642 56.642 55.814 0.828 RESID 730 (H): CB 32.505 32.505 31.483 1.022 RESID 730 (H): H 9.048 9.048 8.233 0.815 RESID 731 (I): N 112.643 112.643 115.947 -3.304 RESID 731 (I): HA 4.937 4.937 4.501 0.436 RESID 731 (I): C 175.442 175.442 175.462 -0.020 RESID 731 (I): CA 62.678 62.678 62.566 0.113 RESID 731 (I): CB 39.406 39.406 39.079 0.327 RESID 731 (I): H 9.499 9.499 8.644 0.855 RESID 732 (T): N 115.752 115.752 110.857 4.895 RESID 732 (T): HA 4.812 4.812 4.517 0.295 RESID 732 (T): C 173.575 173.575 174.447 -0.872 RESID 732 (T): CA 58.650 58.650 59.364 -0.714 RESID 732 (T): CB 70.177 70.177 71.648 -1.471 RESID 732 (T): H 8.364 8.364 7.649 0.715 RESID 733 (E): N 124.910 124.910 120.066 4.844 RESID 733 (E): HA 2.973 2.973 4.345 -1.372 RESID 733 (E): C 175.609 175.609 175.653 -0.044 RESID 733 (E): CA 58.662 58.662 56.112 2.550 RESID 733 (E): CB 28.963 28.963 28.839 0.124 RESID 733 (E): H 8.754 8.754 8.829 -0.075 RESID 734 (A): N 117.847 117.847 121.724 -3.877 RESID 734 (A): HA 3.940 3.940 4.420 -0.480 RESID 734 (A): C 177.033 177.033 177.290 -0.257 RESID 734 (A): CA 53.174 53.174 52.450 0.724 RESID 734 (A): CB 19.493 19.493 20.254 -0.761 RESID 734 (A): H 7.538 7.538 7.560 -0.022 RESID 735 (K): N 119.518 119.518 119.322 0.196 RESID 735 (K): HA 4.111 4.111 4.361 -0.250 RESID 735 (K): C 171.953 171.953 174.462 -2.509 RESID 735 (K): CA 54.699 54.699 55.241 -0.542 RESID 735 (K): CB 33.285 33.285 33.943 -0.658 RESID 735 (K): H 7.326 7.326 7.719 -0.393 RESID 736 (K): N 123.200 123.200 118.014 5.186 RESID 736 (K): HA 4.731 4.731 4.399 0.332 RESID 736 (K): C 175.123 175.123 175.137 -0.014 RESID 736 (K): CA 55.110 55.110 54.656 0.454 RESID 736 (K): CB 34.970 34.970 35.043 -0.073 RESID 736 (K): H 7.893 7.893 7.611 0.282 RESID 737 (F): N 117.916 117.916 118.129 -0.213 RESID 737 (F): HA 4.994 4.994 4.574 0.420 RESID 737 (F): C 175.595 175.595 175.054 0.541 RESID 737 (F): CA 56.941 56.941 57.249 -0.308 RESID 737 (F): CB 43.413 43.413 42.989 0.424 RESID 737 (F): H 9.121 9.121 8.740 0.381 RESID 738 (D): N 119.341 119.341 121.160 -1.819 RESID 738 (D): HA 4.749 4.749 5.047 -0.298 RESID 738 (D): C 176.035 176.035 175.505 0.530 RESID 738 (D): CA 55.712 55.712 55.483 0.229 RESID 738 (D): CB 41.709 41.709 42.047 -0.338 RESID 738 (D): H 9.377 9.377 8.879 0.498 RESID 739 (S): N 108.518 108.518 107.735 0.783 RESID 739 (S): HA 4.694 4.694 4.504 0.190 RESID 739 (S): C 173.791 173.791 173.916 -0.125 RESID 739 (S): CA 57.049 57.049 57.469 -0.420 RESID 739 (S): CB 66.839 66.839 64.886 1.953 RESID 739 (S): H 7.447 7.447 7.415 0.032 RESID 740 (L): N 122.626 122.626 123.465 -0.839 RESID 740 (L): HA 3.811 3.811 4.072 -0.261 RESID 740 (L): C 177.172 177.172 178.234 -1.062 RESID 740 (L): CA 57.469 57.469 58.666 -1.197 RESID 740 (L): CB 40.819 40.819 41.985 -1.166 RESID 740 (L): H 8.969 8.969 8.520 0.449 RESID 741 (L): N 116.575 116.575 119.020 -2.445 RESID 741 (L): HA 3.837 3.837 4.055 -0.218 RESID 741 (L): C 177.492 177.492 178.221 -0.729 RESID 741 (L): CA 58.264 58.264 58.436 -0.172 RESID 741 (L): CB 41.929 41.929 41.895 0.034 RESID 741 (L): H 7.770 7.770 7.922 -0.152 RESID 742 (E): N 116.865 116.865 118.908 -2.043 RESID 742 (E): HA 3.918 3.918 4.309 -0.391 RESID 742 (E): C 178.252 178.252 178.933 -0.681 RESID 742 (E): CA 59.391 59.391 59.523 -0.132 RESID 742 (E): CB 30.459 30.459 29.855 0.604 RESID 742 (E): H 7.585 7.585 8.014 -0.429 RESID 743 (L): N 122.164 122.164 120.774 1.390 RESID 743 (L): HA 2.028 2.028 3.060 -1.032 RESID 743 (L): C 177.335 177.335 178.799 -1.464 RESID 743 (L): CA 58.771 58.771 57.488 1.283 RESID 743 (L): CB 41.827 41.827 41.126 0.701 RESID 743 (L): H 7.109 7.109 7.332 -0.223 RESID 744 (V): N 119.760 119.760 119.276 0.484 RESID 744 (V): HA 2.853 2.853 3.378 -0.525 RESID 744 (V): C 177.675 177.675 177.930 -0.255 RESID 744 (V): CA 67.113 67.113 66.612 0.500 RESID 744 (V): CB 31.111 31.111 30.713 0.398 RESID 744 (V): H 8.113 8.113 8.433 -0.320 RESID 745 (E): N 116.227 116.227 119.873 -3.646 RESID 745 (E): HA 3.762 3.762 3.804 -0.042 RESID 745 (E): C 179.530 179.530 178.987 0.543 RESID 745 (E): CA 59.438 59.438 59.244 0.194 RESID 745 (E): CB 29.152 29.152 28.933 0.220 RESID 745 (E): H 8.182 8.182 8.007 0.175 RESID 746 (Y): N 120.102 120.102 121.171 -1.069 RESID 746 (Y): HA 4.147 4.147 4.160 -0.013 RESID 746 (Y): C 179.970 179.970 178.105 1.865 RESID 746 (Y): CA 62.730 62.730 62.385 0.345 RESID 746 (Y): CB 38.888 38.888 38.649 0.239 RESID 746 (Y): H 7.795 7.795 7.636 0.159 RESID 747 (Y): N 118.508 118.508 118.166 0.342 RESID 747 (Y): HA 5.101 5.101 4.555 0.546 RESID 747 (Y): C 175.885 175.885 178.627 -2.742 RESID 747 (Y): CA 61.177 61.177 61.040 0.137 RESID 747 (Y): CB 37.043 37.043 37.948 -0.905 RESID 747 (Y): H 7.798 7.798 8.046 -0.248 RESID 748 (Q): N 118.741 118.741 117.728 1.013 RESID 748 (Q): HA 4.420 4.420 3.829 0.591 RESID 748 (Q): C 177.767 177.767 176.593 1.174 RESID 748 (Q): CA 57.871 57.871 58.777 -0.906 RESID 748 (Q): CB 28.673 28.673 28.537 0.136 RESID 748 (Q): H 7.925 7.925 7.954 -0.029 RESID 749 (C): N 111.312 111.312 113.808 -2.496 RESID 749 (C): HA 4.641 4.641 4.334 0.307 RESID 749 (C): C 173.010 173.010 174.744 -1.734 RESID 749 (C): CA 57.535 57.535 58.402 -0.867 RESID 749 (C): CB 29.179 29.179 29.764 -0.585 RESID 749 (C): H 7.178 7.178 7.285 -0.107 RESID 750 (H): N 120.386 120.386 119.051 1.335 RESID 750 (H): HA 4.368 4.368 4.546 -0.178 RESID 750 (H): C 171.815 171.815 174.489 -2.674 RESID 750 (H): CA 55.168 55.168 55.877 -0.709 RESID 750 (H): CB 29.306 29.306 30.860 -1.554 RESID 750 (H): H 7.540 7.540 8.117 -0.577 RESID 751 (S): N 113.259 113.259 116.769 -3.510 RESID 751 (S): HA 3.812 3.812 4.374 -0.562 RESID 751 (S): C 176.644 176.644 175.685 0.959 RESID 751 (S): CA 58.040 58.040 57.524 0.516 RESID 751 (S): CB 62.954 62.954 63.977 -1.023 RESID 751 (S): H 8.397 8.397 8.704 -0.307 RESID 752 (L): N 127.166 127.166 124.150 3.016 RESID 752 (L): HA 4.140 4.140 4.801 -0.661 RESID 752 (L): C 177.462 177.462 177.677 -0.215 RESID 752 (L): CA 58.300 58.300 55.511 2.789 RESID 752 (L): CB 42.332 42.332 41.405 0.927 RESID 752 (L): H 8.580 8.580 8.446 0.134 RESID 753 (K): N 122.119 122.119 119.547 2.572 RESID 753 (K): HA 4.440 4.440 4.619 -0.179 RESID 753 (K): C 176.253 176.253 178.456 -2.203 RESID 753 (K): CA 57.229 57.229 58.676 -1.447 RESID 753 (K): CB 32.344 32.344 32.183 0.161 RESID 753 (K): H 8.322 8.322 7.564 0.758 RESID 754 (E): N 115.310 115.310 119.888 -4.578 RESID 754 (E): HA 4.137 4.137 4.081 0.056 RESID 754 (E): C 176.704 176.704 177.803 -1.099 RESID 754 (E): CA 58.489 58.489 58.567 -0.078 RESID 754 (E): CB 29.677 29.677 29.289 0.388 RESID 754 (E): H 7.197 7.197 8.079 -0.882 RESID 755 (S): N 113.390 113.390 113.875 -0.485 RESID 755 (S): HA 4.583 4.583 4.341 0.242 RESID 755 (S): C 171.185 171.185 174.616 -3.431 RESID 755 (S): CA 59.569 59.569 60.109 -0.540 RESID 755 (S): CB 66.435 66.435 64.323 2.112 RESID 755 (S): H 7.857 7.857 8.279 -0.422 RESID 756 (F): N 121.328 121.328 121.082 0.246 RESID 756 (F): HA 4.765 4.765 4.760 0.005 RESID 756 (F): C 175.774 175.774 175.715 0.059 RESID 756 (F): CA 56.871 56.871 56.404 0.467 RESID 756 (F): CB 39.711 39.711 38.721 0.990 RESID 756 (F): H 8.409 8.409 8.180 0.229 RESID 757 (K): N 121.656 121.656 125.528 -3.872 RESID 757 (K): HA 4.113 4.113 4.174 -0.061 RESID 757 (K): C 177.188 177.188 176.973 0.215 RESID 757 (K): CA 59.736 59.736 58.935 0.801 RESID 757 (K): CB 32.356 32.356 32.058 0.298 RESID 757 (K): H 8.602 8.602 8.708 -0.106 RESID 758 (Q): N 115.783 115.783 117.444 -1.661 RESID 758 (Q): HA 4.383 4.383 4.232 0.151 RESID 758 (Q): C 175.849 175.849 176.228 -0.379 RESID 758 (Q): CA 55.832 55.832 57.447 -1.615 RESID 758 (Q): CB 28.317 28.317 28.776 -0.459 RESID 758 (Q): H 9.139 9.139 8.447 0.692 RESID 759 (L): N 124.876 124.876 119.748 5.128 RESID 759 (L): HA 3.692 3.692 4.795 -1.103 RESID 759 (L): C 173.219 173.219 176.148 -2.929 RESID 759 (L): CA 52.448 52.448 55.013 -2.565 RESID 759 (L): CB 41.988 41.988 44.037 -2.049 RESID 759 (L): H 7.924 7.924 7.717 0.207 RESID 760 (D): N 119.263 119.263 116.928 2.335 RESID 760 (D): HA 4.567 4.567 4.878 -0.311 RESID 760 (D): C 173.570 173.570 174.816 -1.246 RESID 760 (D): CA 51.875 51.875 53.882 -2.007 RESID 760 (D): CB 39.029 39.029 41.423 -2.394 RESID 760 (D): H 6.564 6.564 8.455 -1.891 RESID 761 (T): N 117.311 117.311 112.318 4.993 RESID 761 (T): HA 4.701 4.701 4.231 0.470 RESID 761 (T): C 172.169 172.169 172.804 -0.635 RESID 761 (T): CA 60.491 60.491 59.698 0.793 RESID 761 (T): CB 69.358 69.358 69.942 -0.584 RESID 761 (T): H 7.699 7.699 7.420 0.279 RESID 762 (T): N 114.211 114.211 114.232 -0.021 RESID 762 (T): HA 4.603 4.603 4.445 0.158 RESID 762 (T): C 175.647 175.647 173.680 1.967 RESID 762 (T): CA 60.899 60.899 59.682 1.217 RESID 762 (T): CB 70.981 70.981 71.421 -0.440 RESID 762 (T): H 7.300 7.300 8.016 -0.716 RESID 763 (L): N 117.640 117.640 122.526 -4.886 RESID 763 (L): HA 3.523 3.523 3.757 -0.234 RESID 763 (L): C 174.500 174.500 176.528 -2.028 RESID 763 (L): CA 54.155 54.155 55.192 -1.037 RESID 763 (L): CB 35.747 35.747 39.418 -3.671 RESID 763 (L): H 8.113 8.113 8.047 0.066 RESID 764 (K): N 127.345 127.345 125.258 2.087 RESID 764 (K): HA 4.011 4.011 4.101 -0.090 RESID 764 (K): C 176.781 176.781 176.582 0.199 RESID 764 (K): CA 59.888 59.888 57.523 2.365 RESID 764 (K): CB 35.223 35.223 34.011 1.212 RESID 764 (K): H 7.181 7.181 8.124 -0.943 RESID 765 (Y): N 115.756 115.756 117.095 -1.339 RESID 765 (Y): HA 5.521 5.521 4.911 0.610 RESID 765 (Y): C 172.106 172.106 172.430 -0.324 RESID 765 (Y): CA 52.621 52.621 55.815 -3.194 RESID 765 (Y): CB 40.518 40.518 39.470 1.048 RESID 765 (Y): H 7.877 7.877 8.459 -0.582 RESID 766 (P): HA 3.673 3.673 4.257 -0.584 RESID 766 (P): C 180.696 180.696 176.305 4.391 RESID 766 (P): CA 62.611 62.611 61.722 0.889 RESID 767 (Y): N 122.570 122.570 113.464 9.106 RESID 767 (Y): HA 3.817 3.817 4.173 -0.356 RESID 767 (Y): C 174.769 174.769 177.305 -2.536 RESID 767 (Y): CA 61.183 61.183 60.285 0.898 RESID 767 (Y): CB 37.467 37.467 37.484 -0.018 RESID 767 (Y): H 8.341 8.341 8.349 -0.008 RESID 768 (K): N 118.398 118.398 119.171 -0.773 RESID 768 (K): HA 3.942 3.942 4.077 -0.135 RESID 768 (K): C 176.453 176.453 175.801 0.652 RESID 768 (K): CA 56.901 56.901 56.581 0.320 RESID 768 (K): CB 32.581 32.581 32.235 0.346 RESID 768 (K): H 6.790 6.790 7.579 -0.789 RESID 769 (S): N 114.260 114.260 111.385 2.875 RESID 769 (S): HA 4.384 4.384 4.125 0.259 RESID 769 (S): C 174.124 174.124 173.992 0.132 RESID 769 (S): CA 58.802 58.802 58.670 0.131 RESID 769 (S): CB 64.206 64.206 62.290 1.916 RESID 769 (S): H 7.769 7.769 7.960 -0.191 RESID 770 (R): N 122.485 122.485 121.824 0.661 RESID 770 (R): HA 4.378 4.378 4.179 0.199 RESID 770 (R): C 175.139 175.139 176.156 -1.017 RESID 770 (R): CA 55.628 55.628 56.932 -1.304 RESID 770 (R): CB 30.935 30.935 30.820 0.115 RESID 770 (R): H 8.109 8.109 8.408 -0.299 N HA C CA CB H RESID 661 (P): ----- 0.048 ----- ----- ----- ----- RESID 662 (P): ----- -0.125 0.444 0.850 -0.652 ----- RESID 663 (S): 2.015 -0.104 -1.433 -0.855 0.782 0.037 RESID 664 (R): 2.393 0.313 0.606 -1.463 1.308 -0.031 RESID 665 (E): 3.898 0.221 0.585 -0.978 0.011 -0.010 RESID 666 (I): 1.681 -0.452 -1.762 -0.031 0.401 -0.540 RESID 667 (D): -3.897 -0.163 0.486 -2.021 -0.512 -0.744 RESID 668 (Y): 1.629 -0.083 -1.108 0.711 -1.434 0.207 RESID 669 (T): -3.918 0.815 -0.168 0.564 1.647 0.221 RESID 670 (A): -2.171 -0.038 0.005 -0.285 0.046 0.159 RESID 671 (Y): -0.653 0.064 1.828 0.084 -0.065 -0.052 RESID 672 (P): ----- 0.193 -2.761 -0.213 -0.599 ----- RESID 673 (W): -1.524 -0.122 1.302 -1.424 3.775 -1.067 RESID 674 (F): 0.524 0.417 1.058 2.942 -0.796 -0.303 RESID 675 (A): -0.032 0.144 1.325 0.551 1.960 0.448 RESID 676 (G): ----- ----- 0.087 1.996 ----- ----- RESID 677 (N): 3.810 0.628 0.761 -1.322 -1.141 0.091 RESID 678 (M): -1.368 -0.586 0.896 1.571 -0.555 -1.428 RESID 679 (E): -0.704 -0.019 1.396 -0.859 -0.044 -0.253 RESID 680 (R): 2.593 -0.596 -0.463 0.409 0.012 0.620 RESID 681 (Q): -0.609 0.028 0.060 0.952 0.130 0.383 RESID 682 (Q): -1.910 -0.065 -0.382 -0.288 -0.314 -1.121 RESID 683 (T): 0.785 -0.319 -0.865 0.038 -0.218 -0.585 RESID 684 (D): 1.655 -0.161 -0.117 0.493 -0.661 0.077 RESID 685 (N): -3.118 -0.169 -0.864 0.469 0.130 -0.170 RESID 686 (L): -0.904 0.138 0.391 -0.377 0.802 -0.391 RESID 687 (L): -2.814 -0.181 -0.261 -0.233 1.044 0.168 RESID 688 (K): -1.206 -0.297 -0.608 1.383 -0.400 -0.173 RESID 689 (S): -1.403 0.039 0.922 0.200 0.540 -0.053 RESID 690 (H): 0.892 -0.285 -0.320 1.090 -0.738 0.078 RESID 691 (A): -2.252 -0.150 1.715 -0.070 0.147 -0.063 RESID 692 (S): 2.339 -0.646 1.028 0.873 0.215 0.400 RESID 693 (G): 5.008 ----- 1.599 0.080 ----- 1.667 RESID 694 (T): 0.700 0.430 -0.136 0.409 -1.348 0.622 RESID 695 (Y): -1.046 0.363 -1.236 0.454 2.537 -0.388 RESID 696 (L): 1.113 0.082 -0.210 -0.776 0.669 0.653 RESID 697 (I): 3.531 0.662 -1.984 0.955 -0.448 1.248 RESID 698 (R): 0.339 -0.011 -0.979 -2.038 -0.529 0.145 RESID 699 (E): 1.282 0.153 1.452 -0.455 -0.277 -0.281 RESID 700 (R): -2.424 -0.061 ----- ----- 0.069 0.616 RESID 701 (P): ----- 0.188 ----- -0.107 -0.822 ----- RESID 702 (A): -5.799 -0.209 -0.874 0.590 -1.185 0.015 RESID 703 (E): -0.340 -0.015 -2.086 -1.274 0.136 -0.962 RESID 704 (A): -1.504 0.239 0.731 0.116 0.394 0.489 RESID 705 (E): 2.309 -0.088 -0.305 -0.805 -4.126 -0.484 RESID 706 (R): 0.508 -0.401 -0.600 2.333 -0.511 -0.244 RESID 707 (F): -4.273 0.922 0.178 -1.484 -0.414 0.474 RESID 708 (A): -2.772 0.576 0.977 -0.205 -0.421 0.486 RESID 709 (I): -3.141 -0.094 -0.585 1.609 0.821 0.290 RESID 710 (S): 3.916 0.461 -0.254 0.682 0.409 0.731 RESID 711 (I): -3.792 0.232 0.208 -1.359 0.336 0.137 RESID 712 (K): 1.282 -0.245 -0.039 -0.464 -0.680 0.356 RESID 713 (F): 4.685 0.231 0.461 0.544 -1.740 0.282 RESID 714 (N): 0.800 -0.069 -0.774 0.962 -1.018 -0.214 RESID 715 (D): 3.530 0.481 0.765 -1.089 0.362 0.193 RESID 716 (E): 3.599 0.077 -0.832 -0.006 -0.286 0.192 RESID 717 (V): -2.233 0.037 -0.997 0.030 0.448 0.011 RESID 718 (K): -1.611 -0.086 -0.015 -0.706 -0.094 -0.163 RESID 719 (H): 1.068 0.281 -0.014 0.120 2.038 0.461 RESID 720 (I): 1.171 0.052 1.308 0.116 2.352 0.771 RESID 721 (K): -1.458 -0.179 -0.469 1.540 0.801 0.364 RESID 722 (V): 1.863 -0.123 -0.037 0.056 -0.392 0.523 RESID 723 (V): -0.417 -0.371 -0.029 0.929 -1.449 0.341 RESID 724 (E): -1.845 0.185 0.296 -0.146 0.035 0.178 RESID 725 (K): 1.521 -0.036 0.026 0.607 -0.171 -0.008 RESID 726 (D): 4.726 -0.062 -0.503 0.845 -0.753 0.802 RESID 727 (N): -2.149 0.201 1.069 0.378 0.218 0.033 RESID 728 (W): 3.908 0.231 -0.293 1.610 1.405 0.643 RESID 729 (I): 0.394 0.834 1.014 -0.673 0.705 0.112 RESID 730 (H): -1.185 0.023 -0.841 0.828 1.022 0.815 RESID 731 (I): -3.304 0.436 -0.020 0.113 0.327 0.855 RESID 732 (T): 4.895 0.295 -0.872 -0.714 -1.471 0.715 RESID 733 (E): 4.844 -1.372 -0.044 2.550 0.124 -0.075 RESID 734 (A): -3.877 -0.480 -0.257 0.724 -0.761 -0.022 RESID 735 (K): 0.196 -0.250 -2.509 -0.542 -0.658 -0.393 RESID 736 (K): 5.186 0.332 -0.014 0.454 -0.073 0.282 RESID 737 (F): -0.213 0.420 0.541 -0.308 0.424 0.381 RESID 738 (D): -1.819 -0.298 0.530 0.229 -0.338 0.498 RESID 739 (S): 0.783 0.190 -0.125 -0.420 1.953 0.032 RESID 740 (L): -0.839 -0.261 -1.062 -1.197 -1.166 0.449 RESID 741 (L): -2.445 -0.218 -0.729 -0.172 0.034 -0.152 RESID 742 (E): -2.043 -0.391 -0.681 -0.132 0.604 -0.429 RESID 743 (L): 1.390 -1.032 -1.464 1.283 0.701 -0.223 RESID 744 (V): 0.484 -0.525 -0.255 0.500 0.398 -0.320 RESID 745 (E): -3.646 -0.042 0.543 0.194 0.220 0.175 RESID 746 (Y): -1.069 -0.013 1.865 0.345 0.239 0.159 RESID 747 (Y): 0.342 0.546 -2.742 0.137 -0.905 -0.248 RESID 748 (Q): 1.013 0.591 1.174 -0.906 0.136 -0.029 RESID 749 (C): -2.496 0.307 -1.734 -0.867 -0.585 -0.107 RESID 750 (H): 1.335 -0.178 -2.674 -0.709 -1.554 -0.577 RESID 751 (S): -3.510 -0.562 0.959 0.516 -1.023 -0.307 RESID 752 (L): 3.016 -0.661 -0.215 2.789 0.927 0.134 RESID 753 (K): 2.572 -0.179 -2.203 -1.447 0.161 0.758 RESID 754 (E): -4.578 0.056 -1.099 -0.078 0.388 -0.882 RESID 755 (S): -0.485 0.242 -3.431 -0.540 2.112 -0.422 RESID 756 (F): 0.246 0.005 0.059 0.467 0.990 0.229 RESID 757 (K): -3.872 -0.061 0.215 0.801 0.298 -0.106 RESID 758 (Q): -1.661 0.151 -0.379 -1.615 -0.459 0.692 RESID 759 (L): 5.128 -1.103 -2.929 -2.565 -2.049 0.207 RESID 760 (D): 2.335 -0.311 -1.246 -2.007 -2.394 -1.891 RESID 761 (T): 4.993 0.470 -0.635 0.793 -0.584 0.279 RESID 762 (T): -0.021 0.158 1.967 1.217 -0.440 -0.716 RESID 763 (L): -4.886 -0.234 -2.028 -1.037 -3.671 0.066 RESID 764 (K): 2.087 -0.090 0.199 2.365 1.212 -0.943 RESID 765 (Y): -1.339 0.610 -0.324 -3.194 1.048 -0.582 RESID 766 (P): ----- -0.584 4.391 0.889 ----- ----- RESID 767 (Y): 9.106 -0.356 -2.536 0.898 -0.018 -0.008 RESID 768 (K): -0.773 -0.135 0.652 0.320 0.346 -0.789 RESID 769 (S): 2.875 0.259 0.132 0.131 1.916 -0.191 RESID 770 (R): 0.661 0.199 -1.017 -1.304 0.115 -0.299 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 105 Average Difference: -0.182 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 113 Average Difference: 0.013 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 108 Average Difference: 0.205 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 109 Average Difference: -0.037 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 107 Average Difference: -0.009 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 105 Average Difference: -0.027 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.092 0.473 RESID 660 (R): HA 4.630 4.630 4.795 -0.165 RESID 660 (R): C 173.529 173.529 173.696 -0.167 RESID 660 (R): CA 53.869 53.869 54.871 -1.002 RESID 660 (R): CB 30.428 30.428 32.000 -1.572 RESID 660 (R): H 8.295 8.295 8.295 -0.000 RESID 661 (P): HA 4.672 4.672 4.749 -0.077 RESID 662 (P): HA 4.412 4.412 4.399 0.013 RESID 662 (P): C 177.096 177.096 176.941 0.155 RESID 662 (P): CA 63.296 63.296 63.045 0.251 RESID 662 (P): CB 32.022 32.022 32.276 -0.254 RESID 663 (S): N 116.025 116.025 118.969 -2.944 RESID 663 (S): HA 4.374 4.374 4.353 0.021 RESID 663 (S): C 174.815 174.815 174.268 0.547 RESID 663 (S): CA 58.797 58.797 59.190 -0.393 RESID 663 (S): CB 64.024 64.024 62.265 1.759 RESID 663 (S): H 8.406 8.406 8.499 -0.093 RESID 664 (R): N 122.062 122.062 124.391 -2.329 RESID 664 (R): HA 4.379 4.379 4.632 -0.253 RESID 664 (R): C 175.958 175.958 176.299 -0.341 RESID 664 (R): CA 56.136 56.136 56.388 -0.252 RESID 664 (R): CB 30.712 30.712 31.688 -0.976 RESID 664 (R): H 8.371 8.371 8.490 -0.119 RESID 665 (E): N 122.160 122.160 119.884 2.276 RESID 665 (E): HA 4.313 4.313 4.684 -0.371 RESID 665 (E): C 175.842 175.842 175.500 0.342 RESID 665 (E): CA 56.410 56.410 55.446 0.964 RESID 665 (E): CB 29.972 29.972 31.782 -1.810 RESID 665 (E): H 8.352 8.352 8.251 0.101 RESID 666 (I): N 123.828 123.828 122.601 1.227 RESID 666 (I): HA 3.840 3.840 4.059 -0.219 RESID 666 (I): C 174.373 174.373 175.940 -1.567 RESID 666 (I): CA 60.927 60.927 61.518 -0.591 RESID 666 (I): CB 39.541 39.541 38.439 1.102 RESID 666 (I): H 7.938 7.938 8.492 -0.554 RESID 667 (D): N 124.338 124.338 128.818 -4.480 RESID 667 (D): HA 4.619 4.619 4.621 -0.002 RESID 667 (D): C 177.006 177.006 176.457 0.549 RESID 667 (D): CA 52.052 52.052 54.072 -2.020 RESID 667 (D): CB 40.364 40.364 39.788 0.576 RESID 667 (D): H 8.111 8.111 8.830 -0.719 RESID 668 (Y): N 125.199 125.199 122.079 3.120 RESID 668 (Y): HA 4.188 4.188 4.321 -0.133 RESID 668 (Y): C 175.947 175.947 176.982 -1.035 RESID 668 (Y): CA 60.683 60.683 60.840 -0.157 RESID 668 (Y): CB 36.236 36.236 37.983 -1.747 RESID 668 (Y): H 8.495 8.495 7.966 0.529 RESID 669 (T): N 108.617 108.617 110.965 -2.348 RESID 669 (T): HA 4.148 4.148 3.404 0.744 RESID 669 (T): C 175.184 175.184 175.344 -0.160 RESID 669 (T): CA 65.022 65.022 64.462 0.561 RESID 669 (T): CB 69.280 69.280 68.248 1.032 RESID 669 (T): H 8.011 8.011 7.616 0.395 RESID 670 (A): N 121.275 121.275 122.834 -1.559 RESID 670 (A): HA 4.076 4.076 4.047 0.029 RESID 670 (A): C 177.815 177.815 178.117 -0.302 RESID 670 (A): CA 52.556 52.556 52.925 -0.369 RESID 670 (A): CB 18.874 18.874 18.777 0.097 RESID 670 (A): H 7.411 7.411 7.234 0.177 RESID 671 (Y): N 117.883 117.883 118.085 -0.202 RESID 671 (Y): HA 4.301 4.301 4.135 0.166 RESID 671 (Y): C 176.698 176.698 174.429 2.269 RESID 671 (Y): CA 56.986 56.986 56.998 -0.012 RESID 671 (Y): CB 36.815 36.815 37.459 -0.645 RESID 671 (Y): H 7.538 7.538 7.319 0.219 RESID 672 (P): HA 4.356 4.356 4.185 0.171 RESID 672 (P): C 173.452 173.452 177.107 -3.655 RESID 672 (P): CA 64.323 64.323 64.348 -0.025 RESID 672 (P): CB 31.223 31.223 32.393 -1.170 RESID 673 (W): N 110.044 110.044 115.179 -5.135 RESID 673 (W): HA 4.792 4.792 4.631 0.161 RESID 673 (W): C 175.577 175.577 175.627 -0.050 RESID 673 (W): CA 53.157 53.157 56.215 -3.058 RESID 673 (W): CB 32.373 32.373 29.179 3.194 RESID 673 (W): H 6.229 6.229 7.262 -1.033 RESID 674 (F): N 123.205 123.205 122.644 0.561 RESID 674 (F): HA 5.171 5.171 4.769 0.402 RESID 674 (F): C 174.832 174.832 173.781 1.051 RESID 674 (F): CA 59.872 59.872 58.157 1.715 RESID 674 (F): CB 40.208 40.208 39.498 0.710 RESID 674 (F): H 7.625 7.625 7.195 0.430 RESID 675 (A): N 130.669 130.669 128.903 1.766 RESID 675 (A): HA 4.948 4.948 5.149 -0.201 RESID 675 (A): C 177.266 177.266 176.662 0.604 RESID 675 (A): CA 51.268 51.268 50.215 1.053 RESID 675 (A): CB 22.428 22.428 22.265 0.163 RESID 675 (A): H 9.097 9.097 8.471 0.626 RESID 676 (G): C 174.230 174.230 173.888 0.342 RESID 676 (G): CA 46.930 46.930 44.892 2.038 RESID 677 (N): N 124.910 124.910 120.844 4.066 RESID 677 (N): HA 4.894 4.894 4.938 -0.044 RESID 677 (N): C 174.597 174.597 174.714 -0.117 RESID 677 (N): CA 52.942 52.942 52.907 0.035 RESID 677 (N): CB 36.959 36.959 37.669 -0.710 RESID 677 (N): H 8.682 8.682 8.521 0.161 RESID 678 (M): N 122.347 122.347 123.762 -1.415 RESID 678 (M): HA 4.115 4.115 4.568 -0.453 RESID 678 (M): C 175.451 175.451 175.767 -0.316 RESID 678 (M): CA 56.675 56.675 55.741 0.934 RESID 678 (M): CB 35.208 35.208 34.286 0.922 RESID 678 (M): H 7.006 7.006 7.716 -0.710 RESID 679 (E): N 124.989 124.989 123.422 1.567 RESID 679 (E): HA 4.291 4.291 4.337 -0.046 RESID 679 (E): C 178.232 178.232 177.581 0.651 RESID 679 (E): CA 56.127 56.127 56.431 -0.304 RESID 679 (E): CB 30.932 30.932 30.648 0.283 RESID 679 (E): H 8.761 8.761 8.705 0.056 RESID 680 (R): N 125.521 125.521 122.221 3.300 RESID 680 (R): HA 3.336 3.336 3.931 -0.595 RESID 680 (R): C 177.707 177.707 178.182 -0.475 RESID 680 (R): CA 61.044 61.044 60.897 0.147 RESID 680 (R): CB 30.057 30.057 29.899 0.158 RESID 680 (R): H 9.406 9.406 8.749 0.657 RESID 681 (Q): N 117.320 117.320 118.241 -0.921 RESID 681 (Q): HA 4.065 4.065 4.103 -0.038 RESID 681 (Q): C 178.317 178.317 178.211 0.106 RESID 681 (Q): CA 59.751 59.751 58.753 0.998 RESID 681 (Q): CB 27.784 27.784 27.852 -0.068 RESID 681 (Q): H 9.048 9.048 8.653 0.395 RESID 682 (Q): N 117.909 117.909 119.809 -1.900 RESID 682 (Q): HA 4.121 4.121 4.178 -0.057 RESID 682 (Q): C 178.190 178.190 178.533 -0.343 RESID 682 (Q): CA 58.743 58.743 59.005 -0.263 RESID 682 (Q): CB 28.315 28.315 28.598 -0.283 RESID 682 (Q): H 7.182 7.182 8.332 -1.150 RESID 683 (T): N 117.007 117.007 116.174 0.833 RESID 683 (T): HA 3.681 3.681 3.963 -0.282 RESID 683 (T): C 175.786 175.786 176.623 -0.837 RESID 683 (T): CA 67.702 67.702 67.732 -0.030 RESID 683 (T): CB 68.000 68.000 68.307 -0.307 RESID 683 (T): H 7.903 7.903 8.384 -0.481 RESID 684 (D): N 122.824 122.824 120.924 1.900 RESID 684 (D): HA 4.280 4.280 4.494 -0.214 RESID 684 (D): C 178.269 178.269 178.489 -0.220 RESID 684 (D): CA 58.136 58.136 57.226 0.910 RESID 684 (D): CB 40.178 40.178 40.755 -0.577 RESID 684 (D): H 8.430 8.430 8.176 0.254 RESID 685 (N): N 115.634 115.634 118.524 -2.890 RESID 685 (N): HA 4.359 4.359 4.533 -0.174 RESID 685 (N): C 177.065 177.065 178.089 -1.024 RESID 685 (N): CA 55.911 55.911 55.604 0.307 RESID 685 (N): CB 38.506 38.506 38.795 -0.289 RESID 685 (N): H 7.647 7.647 7.708 -0.061 RESID 686 (L): N 120.594 120.594 121.928 -1.334 RESID 686 (L): HA 4.229 4.229 4.104 0.125 RESID 686 (L): C 179.502 179.502 178.632 0.870 RESID 686 (L): CA 57.980 57.980 58.383 -0.403 RESID 686 (L): CB 43.103 43.103 42.354 0.749 RESID 686 (L): H 8.093 8.093 8.456 -0.363 RESID 687 (L): N 115.149 115.149 115.413 -0.264 RESID 687 (L): HA 4.082 4.082 4.382 -0.300 RESID 687 (L): C 178.910 178.910 178.272 0.638 RESID 687 (L): CA 56.917 56.917 56.244 0.673 RESID 687 (L): CB 42.898 42.898 41.743 1.155 RESID 687 (L): H 8.386 8.386 7.835 0.551 RESID 688 (K): N 118.086 118.086 117.416 0.670 RESID 688 (K): HA 3.738 3.738 4.053 -0.315 RESID 688 (K): C 177.312 177.312 178.574 -1.262 RESID 688 (K): CA 60.509 60.509 58.895 1.614 RESID 688 (K): CB 32.090 32.090 32.599 -0.509 RESID 688 (K): H 7.752 7.752 7.748 0.004 RESID 689 (S): N 111.134 111.134 112.371 -1.237 RESID 689 (S): HA 4.460 4.460 4.405 0.055 RESID 689 (S): C 174.501 174.501 174.889 -0.388 RESID 689 (S): CA 58.559 58.559 59.442 -0.883 RESID 689 (S): CB 63.528 63.528 63.870 -0.342 RESID 689 (S): H 7.629 7.629 7.606 0.023 RESID 690 (H): N 120.218 120.218 120.866 -0.648 RESID 690 (H): HA 4.656 4.656 4.412 0.244 RESID 690 (H): C 173.855 173.855 174.951 -1.096 RESID 690 (H): CA 56.219 56.219 57.136 -0.916 RESID 690 (H): CB 31.924 31.924 30.362 1.562 RESID 690 (H): H 7.701 7.701 7.275 0.426 RESID 691 (A): N 120.317 120.317 123.059 -2.742 RESID 691 (A): HA 4.331 4.331 4.398 -0.067 RESID 691 (A): C 179.494 179.494 178.087 1.407 RESID 691 (A): CA 51.850 51.850 51.990 -0.140 RESID 691 (A): CB 20.045 20.045 20.218 -0.173 RESID 691 (A): H 8.453 8.453 8.416 0.037 RESID 692 (S): N 117.274 117.274 114.874 2.400 RESID 692 (S): HA 4.089 4.089 4.549 -0.460 RESID 692 (S): C 175.336 175.336 174.466 0.870 RESID 692 (S): CA 60.531 60.531 59.445 1.086 RESID 692 (S): CB 63.308 63.308 63.134 0.174 RESID 692 (S): H 8.997 8.997 8.642 0.355 RESID 693 (G): N 113.573 113.573 109.630 3.943 RESID 693 (G): C 174.808 174.808 173.066 1.742 RESID 693 (G): CA 44.859 44.859 44.891 -0.032 RESID 693 (G): H 9.926 9.926 8.363 1.563 RESID 694 (T): N 121.076 121.076 119.533 1.543 RESID 694 (T): HA 5.962 5.962 5.677 0.285 RESID 694 (T): C 173.297 173.297 173.497 -0.200 RESID 694 (T): CA 63.612 63.612 61.120 2.491 RESID 694 (T): CB 68.317 68.317 69.693 -1.376 RESID 694 (T): H 8.291 8.291 7.576 0.715 RESID 695 (Y): N 123.616 123.616 124.065 -0.449 RESID 695 (Y): HA 6.041 6.041 5.552 0.489 RESID 695 (Y): C 171.831 171.831 173.125 -1.294 RESID 695 (Y): CA 55.305 55.305 54.989 0.316 RESID 695 (Y): CB 44.359 44.359 41.779 2.580 RESID 695 (Y): H 8.805 8.805 9.000 -0.195 RESID 696 (L): N 115.449 115.449 114.926 0.523 RESID 696 (L): HA 5.159 5.159 5.316 -0.157 RESID 696 (L): C 174.331 174.331 174.661 -0.330 RESID 696 (L): CA 53.857 53.857 54.717 -0.860 RESID 696 (L): CB 46.893 46.893 46.053 0.840 RESID 696 (L): H 9.105 9.105 8.592 0.513 RESID 697 (I): N 121.911 121.911 120.093 1.818 RESID 697 (I): HA 5.419 5.419 4.880 0.539 RESID 697 (I): C 173.476 173.476 174.512 -1.036 RESID 697 (I): CA 59.925 59.925 60.240 -0.315 RESID 697 (I): CB 38.929 38.929 40.502 -1.573 RESID 697 (I): H 9.313 9.313 8.505 0.808 RESID 698 (R): N 122.878 122.878 126.223 -3.345 RESID 698 (R): HA 5.292 5.292 5.262 0.030 RESID 698 (R): C 174.308 174.308 174.503 -0.195 RESID 698 (R): CA 51.744 51.744 53.444 -1.700 RESID 698 (R): CB 33.517 33.517 33.587 -0.070 RESID 698 (R): H 9.185 9.185 9.013 0.172 RESID 699 (E): N 122.405 122.405 121.526 0.879 RESID 699 (E): HA 4.897 4.897 4.455 0.443 RESID 699 (E): C 176.242 176.242 174.921 1.321 RESID 699 (E): CA 55.526 55.526 55.115 0.411 RESID 699 (E): CB 32.133 32.133 32.054 0.079 RESID 699 (E): H 8.634 8.634 8.404 0.230 RESID 700 (R): N 125.045 125.045 125.588 -0.543 RESID 700 (R): HA 4.694 4.694 4.701 -0.007 RESID 700 (R): CB 31.573 31.573 33.263 -1.690 RESID 700 (R): H 8.639 8.639 7.765 0.874 RESID 701 (P): HA 4.414 4.414 4.462 -0.048 RESID 701 (P): CA 63.411 63.411 62.840 0.571 RESID 701 (P): CB 30.498 30.498 31.040 -0.542 RESID 702 (A): N 122.925 122.925 129.022 -6.097 RESID 702 (A): HA 4.322 4.322 4.448 -0.126 RESID 702 (A): C 176.610 176.610 177.813 -1.203 RESID 702 (A): CA 51.802 51.802 50.753 1.049 RESID 702 (A): CB 20.391 20.391 20.923 -0.532 RESID 702 (A): H 7.888 7.888 7.608 0.280 RESID 703 (E): N 118.799 118.799 119.558 -0.759 RESID 703 (E): HA 4.237 4.237 4.134 0.103 RESID 703 (E): C 176.717 176.717 178.789 -2.072 RESID 703 (E): CA 56.901 56.901 58.608 -1.707 RESID 703 (E): CB 30.086 30.086 29.750 0.336 RESID 703 (E): H 7.947 7.947 8.761 -0.814 RESID 704 (A): N 120.631 120.631 121.856 -1.225 RESID 704 (A): HA 4.415 4.415 4.363 0.052 RESID 704 (A): C 178.411 178.411 178.467 -0.056 RESID 704 (A): CA 54.208 54.208 53.601 0.607 RESID 704 (A): CB 19.243 19.243 18.947 0.296 RESID 704 (A): H 8.643 8.643 8.066 0.577 RESID 705 (E): N 119.341 119.341 117.999 1.342 RESID 705 (E): HA 4.856 4.856 4.777 0.079 RESID 705 (E): C 176.013 176.013 176.244 -0.231 RESID 705 (E): CA 54.858 54.858 56.328 -1.470 RESID 705 (E): CB 26.834 26.834 30.761 -3.926 RESID 705 (E): H 7.635 7.635 8.194 -0.559 RESID 706 (R): N 120.355 120.355 119.259 1.096 RESID 706 (R): HA 3.965 3.965 4.484 -0.519 RESID 706 (R): C 175.117 175.117 175.721 -0.604 RESID 706 (R): CA 58.155 58.155 56.579 1.576 RESID 706 (R): CB 31.691 31.691 33.413 -1.722 RESID 706 (R): H 7.971 7.971 8.148 -0.177 RESID 707 (F): N 112.251 112.251 117.131 -4.880 RESID 707 (F): HA 5.905 5.905 4.687 1.218 RESID 707 (F): C 173.875 173.875 173.511 0.364 RESID 707 (F): CA 54.809 54.809 56.666 -1.857 RESID 707 (F): CB 43.075 43.075 43.735 -0.660 RESID 707 (F): H 7.857 7.857 7.387 0.470 RESID 708 (A): N 118.730 118.730 121.420 -2.690 RESID 708 (A): HA 5.454 5.454 5.104 0.350 RESID 708 (A): C 176.479 176.479 175.011 1.468 RESID 708 (A): CA 50.842 50.842 50.943 -0.101 RESID 708 (A): CB 21.718 21.718 22.374 -0.656 RESID 708 (A): H 9.205 9.205 8.938 0.267 RESID 709 (I): N 120.037 120.037 121.863 -1.826 RESID 709 (I): HA 4.746 4.746 4.758 -0.012 RESID 709 (I): C 175.120 175.120 175.000 0.120 RESID 709 (I): CA 60.723 60.723 60.135 0.588 RESID 709 (I): CB 40.300 40.300 41.409 -1.109 RESID 709 (I): H 9.262 9.262 8.900 0.362 RESID 710 (S): N 125.087 125.087 120.559 4.528 RESID 710 (S): HA 5.468 5.468 5.383 0.085 RESID 710 (S): C 172.060 172.060 172.697 -0.637 RESID 710 (S): CA 57.761 57.761 57.451 0.310 RESID 710 (S): CB 65.210 65.210 65.794 -0.584 RESID 710 (S): H 9.205 9.205 9.089 0.116 RESID 711 (I): N 121.753 121.753 123.770 -2.017 RESID 711 (I): HA 5.195 5.195 4.936 0.259 RESID 711 (I): C 173.070 173.070 173.018 0.052 RESID 711 (I): CA 57.755 57.755 59.271 -1.516 RESID 711 (I): CB 43.357 43.357 42.940 0.417 RESID 711 (I): H 8.989 8.989 8.490 0.499 RESID 712 (K): N 128.758 128.758 127.952 0.806 RESID 712 (K): HA 4.787 4.787 4.911 -0.124 RESID 712 (K): C 174.899 174.899 175.373 -0.474 RESID 712 (K): CA 54.367 54.367 55.133 -0.766 RESID 712 (K): CB 33.358 33.358 33.490 -0.132 RESID 712 (K): H 8.894 8.894 8.175 0.719 RESID 713 (F): N 130.369 130.369 128.034 2.335 RESID 713 (F): HA 4.947 4.947 4.791 0.156 RESID 713 (F): C 174.238 174.238 174.589 -0.351 RESID 713 (F): CA 58.165 58.165 56.743 1.422 RESID 713 (F): CB 41.804 41.804 41.884 -0.080 RESID 713 (F): H 9.464 9.464 8.944 0.520 RESID 714 (N): N 125.719 125.719 126.271 -0.552 RESID 714 (N): HA 3.941 3.941 4.226 -0.285 RESID 714 (N): C 174.003 174.003 174.448 -0.445 RESID 714 (N): CA 55.230 55.230 53.706 1.524 RESID 714 (N): CB 36.140 36.140 37.512 -1.372 RESID 714 (N): H 8.411 8.411 8.751 -0.340 RESID 715 (D): N 117.904 117.904 114.572 3.332 RESID 715 (D): HA 4.621 4.621 4.262 0.359 RESID 715 (D): C 174.858 174.858 174.143 0.715 RESID 715 (D): CA 55.182 55.182 56.003 -0.821 RESID 715 (D): CB 40.886 40.886 40.551 0.335 RESID 715 (D): H 8.542 8.542 8.340 0.202 RESID 716 (E): N 118.707 118.707 117.116 1.591 RESID 716 (E): HA 4.710 4.710 4.602 0.108 RESID 716 (E): C 173.755 173.755 175.100 -1.345 RESID 716 (E): CA 55.047 55.047 55.287 -0.240 RESID 716 (E): CB 34.286 34.286 33.634 0.652 RESID 716 (E): H 7.889 7.889 7.388 0.501 RESID 717 (V): N 120.720 120.720 126.443 -5.723 RESID 717 (V): HA 4.430 4.430 4.255 0.175 RESID 717 (V): C 175.071 175.071 175.782 -0.711 RESID 717 (V): CA 62.139 62.139 62.276 -0.137 RESID 717 (V): CB 32.071 32.071 31.583 0.488 RESID 717 (V): H 8.536 8.536 8.638 -0.102 RESID 718 (K): N 126.403 126.403 126.706 -0.303 RESID 718 (K): HA 4.555 4.555 4.584 -0.029 RESID 718 (K): C 174.578 174.578 175.053 -0.475 RESID 718 (K): CA 53.117 53.117 53.889 -0.772 RESID 718 (K): CB 34.906 34.906 34.197 0.709 RESID 718 (K): H 8.879 8.879 8.103 0.776 RESID 719 (H): N 118.939 118.939 119.424 -0.485 RESID 719 (H): HA 5.510 5.510 5.399 0.111 RESID 719 (H): C 174.482 174.482 175.194 -0.712 RESID 719 (H): CA 55.418 55.418 55.213 0.205 RESID 719 (H): CB 35.249 35.249 32.532 2.717 RESID 719 (H): H 8.846 8.846 8.457 0.389 RESID 720 (I): N 124.690 124.690 124.638 0.052 RESID 720 (I): HA 4.508 4.508 4.270 0.238 RESID 720 (I): C 176.221 176.221 175.001 1.220 RESID 720 (I): CA 60.283 60.283 60.119 0.164 RESID 720 (I): CB 43.022 43.022 38.948 4.074 RESID 720 (I): H 9.704 9.704 9.238 0.466 RESID 721 (K): N 126.432 126.432 128.151 -1.719 RESID 721 (K): HA 4.135 4.135 4.370 -0.235 RESID 721 (K): C 174.783 174.783 175.270 -0.487 RESID 721 (K): CA 58.478 58.478 56.146 2.332 RESID 721 (K): CB 33.853 33.853 32.932 0.921 RESID 721 (K): H 9.100 9.100 8.618 0.482 RESID 722 (V): N 123.306 123.306 121.638 1.668 RESID 722 (V): HA 4.258 4.258 4.182 0.076 RESID 722 (V): C 174.284 174.284 174.472 -0.188 RESID 722 (V): CA 61.293 61.293 61.410 -0.117 RESID 722 (V): CB 32.546 32.546 33.850 -1.304 RESID 722 (V): H 8.441 8.441 8.551 -0.110 RESID 723 (V): N 126.508 126.508 125.941 0.567 RESID 723 (V): HA 4.282 4.282 4.225 0.057 RESID 723 (V): C 174.127 174.127 173.834 0.293 RESID 723 (V): CA 61.600 61.600 61.120 0.480 RESID 723 (V): CB 33.717 33.717 34.076 -0.359 RESID 723 (V): H 8.462 8.462 8.928 -0.466 RESID 724 (E): N 126.016 126.016 128.452 -2.436 RESID 724 (E): HA 5.226 5.226 4.786 0.440 RESID 724 (E): C 175.409 175.409 175.057 0.352 RESID 724 (E): CA 54.751 54.751 54.595 0.156 RESID 724 (E): CB 32.457 32.457 31.883 0.575 RESID 724 (E): H 8.619 8.619 8.642 -0.023 RESID 725 (K): N 125.813 125.813 126.361 -0.548 RESID 725 (K): HA 4.497 4.497 4.512 -0.015 RESID 725 (K): C 175.635 175.635 175.919 -0.284 RESID 725 (K): CA 56.423 56.423 54.130 2.293 RESID 725 (K): CB 35.298 35.298 34.410 0.888 RESID 725 (K): H 8.740 8.740 7.547 1.193 RESID 726 (D): N 126.958 126.958 121.482 5.476 RESID 726 (D): HA 4.231 4.231 4.253 -0.022 RESID 726 (D): C 174.341 174.341 176.494 -2.153 RESID 726 (D): CA 56.253 56.253 56.959 -0.706 RESID 726 (D): CB 39.499 39.499 40.430 -0.931 RESID 726 (D): H 9.499 9.499 8.831 0.668 RESID 727 (N): N 110.214 110.214 118.835 -8.621 RESID 727 (N): HA 4.265 4.265 5.047 -0.782 RESID 727 (N): C 173.779 173.779 173.533 0.246 RESID 727 (N): CA 54.689 54.689 53.370 1.319 RESID 727 (N): CB 37.488 37.488 40.230 -2.741 RESID 727 (N): H 8.348 8.348 8.582 -0.234 RESID 728 (W): N 119.007 119.007 118.060 0.947 RESID 728 (W): HA 5.390 5.390 5.544 -0.154 RESID 728 (W): C 174.779 174.779 173.945 0.834 RESID 728 (W): CA 56.826 56.826 54.571 2.255 RESID 728 (W): CB 33.555 33.555 29.892 3.663 RESID 728 (W): H 8.063 8.063 8.127 -0.064 RESID 729 (I): N 122.016 122.016 124.295 -2.279 RESID 729 (I): HA 5.600 5.600 4.660 0.941 RESID 729 (I): C 175.184 175.184 174.381 0.803 RESID 729 (I): CA 58.854 58.854 59.880 -1.026 RESID 729 (I): CB 41.596 41.596 40.070 1.526 RESID 729 (I): H 9.378 9.378 8.705 0.673 RESID 730 (H): N 121.306 121.306 123.230 -1.924 RESID 730 (H): HA 5.218 5.218 5.197 0.021 RESID 730 (H): C 173.714 173.714 174.438 -0.724 RESID 730 (H): CA 56.642 56.642 55.685 0.957 RESID 730 (H): CB 32.505 32.505 32.154 0.352 RESID 730 (H): H 9.048 9.048 8.617 0.431 RESID 731 (I): N 112.643 112.643 115.393 -2.750 RESID 731 (I): HA 4.937 4.937 4.570 0.367 RESID 731 (I): C 175.442 175.442 175.572 -0.130 RESID 731 (I): CA 62.678 62.678 62.162 0.516 RESID 731 (I): CB 39.406 39.406 39.361 0.045 RESID 731 (I): H 9.499 9.499 8.678 0.821 RESID 732 (T): N 115.752 115.752 112.135 3.617 RESID 732 (T): HA 4.812 4.812 4.522 0.290 RESID 732 (T): C 173.575 173.575 174.554 -0.979 RESID 732 (T): CA 58.650 58.650 60.441 -1.791 RESID 732 (T): CB 70.177 70.177 71.128 -0.951 RESID 732 (T): H 8.364 8.364 7.914 0.450 RESID 733 (E): N 124.910 124.910 119.284 5.626 RESID 733 (E): HA 2.973 2.973 4.755 -1.782 RESID 733 (E): C 175.609 175.609 175.168 0.441 RESID 733 (E): CA 58.662 58.662 56.672 1.990 RESID 733 (E): CB 28.963 28.963 29.048 -0.085 RESID 733 (E): H 8.754 8.754 8.850 -0.096 RESID 734 (A): N 117.847 117.847 121.571 -3.724 RESID 734 (A): HA 3.940 3.940 4.401 -0.461 RESID 734 (A): C 177.033 177.033 177.070 -0.037 RESID 734 (A): CA 53.174 53.174 52.819 0.355 RESID 734 (A): CB 19.493 19.493 20.246 -0.753 RESID 734 (A): H 7.538 7.538 8.131 -0.593 RESID 735 (K): N 119.518 119.518 120.606 -1.088 RESID 735 (K): HA 4.111 4.111 4.341 -0.230 RESID 735 (K): C 171.953 171.953 174.840 -2.887 RESID 735 (K): CA 54.699 54.699 55.841 -1.142 RESID 735 (K): CB 33.285 33.285 33.420 -0.135 RESID 735 (K): H 7.326 7.326 8.363 -1.037 RESID 736 (K): N 123.200 123.200 118.643 4.557 RESID 736 (K): HA 4.731 4.731 4.620 0.111 RESID 736 (K): C 175.123 175.123 174.963 0.160 RESID 736 (K): CA 55.110 55.110 55.104 0.006 RESID 736 (K): CB 34.970 34.970 34.306 0.664 RESID 736 (K): H 7.893 7.893 7.869 0.024 RESID 737 (F): N 117.916 117.916 120.945 -3.029 RESID 737 (F): HA 4.994 4.994 4.673 0.321 RESID 737 (F): C 175.595 175.595 175.461 0.134 RESID 737 (F): CA 56.941 56.941 57.342 -0.401 RESID 737 (F): CB 43.413 43.413 42.205 1.208 RESID 737 (F): H 9.121 9.121 9.012 0.109 RESID 738 (D): N 119.341 119.341 120.393 -1.052 RESID 738 (D): HA 4.749 4.749 4.718 0.031 RESID 738 (D): C 176.035 176.035 175.522 0.513 RESID 738 (D): CA 55.712 55.712 55.233 0.479 RESID 738 (D): CB 41.709 41.709 41.898 -0.189 RESID 738 (D): H 9.377 9.377 9.059 0.318 RESID 739 (S): N 108.518 108.518 106.770 1.748 RESID 739 (S): HA 4.694 4.694 4.496 0.198 RESID 739 (S): C 173.791 173.791 173.575 0.216 RESID 739 (S): CA 57.049 57.049 57.710 -0.661 RESID 739 (S): CB 66.839 66.839 64.987 1.852 RESID 739 (S): H 7.447 7.447 7.364 0.083 RESID 740 (L): N 122.626 122.626 123.041 -0.415 RESID 740 (L): HA 3.811 3.811 3.972 -0.161 RESID 740 (L): C 177.172 177.172 177.833 -0.661 RESID 740 (L): CA 57.469 57.469 58.431 -0.962 RESID 740 (L): CB 40.819 40.819 41.833 -1.014 RESID 740 (L): H 8.969 8.969 8.556 0.413 RESID 741 (L): N 116.575 116.575 118.982 -2.407 RESID 741 (L): HA 3.837 3.837 3.929 -0.092 RESID 741 (L): C 177.492 177.492 178.172 -0.680 RESID 741 (L): CA 58.264 58.264 58.682 -0.418 RESID 741 (L): CB 41.929 41.929 41.800 0.129 RESID 741 (L): H 7.770 7.770 7.613 0.157 RESID 742 (E): N 116.865 116.865 118.659 -1.794 RESID 742 (E): HA 3.918 3.918 3.996 -0.078 RESID 742 (E): C 178.252 178.252 179.064 -0.812 RESID 742 (E): CA 59.391 59.391 59.703 -0.312 RESID 742 (E): CB 30.459 30.459 29.517 0.942 RESID 742 (E): H 7.585 7.585 8.144 -0.559 RESID 743 (L): N 122.164 122.164 120.710 1.454 RESID 743 (L): HA 2.028 2.028 2.660 -0.632 RESID 743 (L): C 177.335 177.335 178.633 -1.298 RESID 743 (L): CA 58.771 58.771 57.345 1.426 RESID 743 (L): CB 41.827 41.827 41.700 0.127 RESID 743 (L): H 7.109 7.109 7.295 -0.186 RESID 744 (V): N 119.760 119.760 119.117 0.643 RESID 744 (V): HA 2.853 2.853 3.315 -0.462 RESID 744 (V): C 177.675 177.675 177.839 -0.164 RESID 744 (V): CA 67.113 67.113 67.339 -0.226 RESID 744 (V): CB 31.111 31.111 31.317 -0.206 RESID 744 (V): H 8.113 8.113 8.280 -0.167 RESID 745 (E): N 116.227 116.227 120.034 -3.807 RESID 745 (E): HA 3.762 3.762 4.107 -0.345 RESID 745 (E): C 179.530 179.530 179.280 0.250 RESID 745 (E): CA 59.438 59.438 59.462 -0.024 RESID 745 (E): CB 29.152 29.152 29.568 -0.416 RESID 745 (E): H 8.182 8.182 8.381 -0.199 RESID 746 (Y): N 120.102 120.102 119.933 0.169 RESID 746 (Y): HA 4.147 4.147 4.153 -0.006 RESID 746 (Y): C 179.970 179.970 178.144 1.826 RESID 746 (Y): CA 62.730 62.730 61.437 1.293 RESID 746 (Y): CB 38.888 38.888 38.429 0.459 RESID 746 (Y): H 7.795 7.795 7.788 0.007 RESID 747 (Y): N 118.508 118.508 117.726 0.782 RESID 747 (Y): HA 5.101 5.101 4.675 0.426 RESID 747 (Y): C 175.885 175.885 178.652 -2.767 RESID 747 (Y): CA 61.177 61.177 60.498 0.678 RESID 747 (Y): CB 37.043 37.043 37.977 -0.934 RESID 747 (Y): H 7.798 7.798 7.788 0.010 RESID 748 (Q): N 118.741 118.741 118.372 0.369 RESID 748 (Q): HA 4.420 4.420 3.866 0.554 RESID 748 (Q): C 177.767 177.767 176.834 0.933 RESID 748 (Q): CA 57.871 57.871 59.003 -1.132 RESID 748 (Q): CB 28.673 28.673 28.713 -0.040 RESID 748 (Q): H 7.925 7.925 8.148 -0.223 RESID 749 (C): N 111.312 111.312 114.363 -3.051 RESID 749 (C): HA 4.641 4.641 4.349 0.292 RESID 749 (C): C 173.010 173.010 174.519 -1.509 RESID 749 (C): CA 57.535 57.535 58.355 -0.820 RESID 749 (C): CB 29.179 29.179 29.726 -0.547 RESID 749 (C): H 7.178 7.178 7.350 -0.172 RESID 750 (H): N 120.386 120.386 118.912 1.474 RESID 750 (H): HA 4.368 4.368 4.578 -0.210 RESID 750 (H): C 171.815 171.815 174.304 -2.489 RESID 750 (H): CA 55.168 55.168 55.087 0.082 RESID 750 (H): CB 29.306 29.306 30.759 -1.453 RESID 750 (H): H 7.540 7.540 7.926 -0.386 RESID 751 (S): N 113.259 113.259 116.649 -3.390 RESID 751 (S): HA 3.812 3.812 4.310 -0.498 RESID 751 (S): C 176.644 176.644 175.885 0.759 RESID 751 (S): CA 58.040 58.040 58.111 -0.071 RESID 751 (S): CB 62.954 62.954 63.776 -0.822 RESID 751 (S): H 8.397 8.397 8.744 -0.347 RESID 752 (L): N 127.166 127.166 127.637 -0.471 RESID 752 (L): HA 4.140 4.140 4.349 -0.209 RESID 752 (L): C 177.462 177.462 178.094 -0.632 RESID 752 (L): CA 58.300 58.300 57.582 0.718 RESID 752 (L): CB 42.332 42.332 41.521 0.811 RESID 752 (L): H 8.580 8.580 8.289 0.291 RESID 753 (K): N 122.119 122.119 119.091 3.028 RESID 753 (K): HA 4.440 4.440 4.434 0.006 RESID 753 (K): C 176.253 176.253 178.921 -2.668 RESID 753 (K): CA 57.229 57.229 58.810 -1.581 RESID 753 (K): CB 32.344 32.344 31.740 0.604 RESID 753 (K): H 8.322 8.322 7.514 0.808 RESID 754 (E): N 115.310 115.310 120.098 -4.788 RESID 754 (E): HA 4.137 4.137 4.102 0.035 RESID 754 (E): C 176.704 176.704 178.461 -1.757 RESID 754 (E): CA 58.489 58.489 58.777 -0.288 RESID 754 (E): CB 29.677 29.677 28.938 0.739 RESID 754 (E): H 7.197 7.197 7.970 -0.773 RESID 755 (S): N 113.390 113.390 114.101 -0.711 RESID 755 (S): HA 4.583 4.583 4.356 0.227 RESID 755 (S): C 171.185 171.185 174.480 -3.295 RESID 755 (S): CA 59.569 59.569 60.273 -0.704 RESID 755 (S): CB 66.435 66.435 64.340 2.095 RESID 755 (S): H 7.857 7.857 7.704 0.153 RESID 756 (F): N 121.328 121.328 121.723 -0.395 RESID 756 (F): HA 4.765 4.765 4.768 -0.003 RESID 756 (F): C 175.774 175.774 175.899 -0.125 RESID 756 (F): CA 56.871 56.871 56.155 0.716 RESID 756 (F): CB 39.711 39.711 38.802 0.909 RESID 756 (F): H 8.409 8.409 8.444 -0.035 RESID 757 (K): N 121.656 121.656 124.877 -3.221 RESID 757 (K): HA 4.113 4.113 4.152 -0.039 RESID 757 (K): C 177.188 177.188 177.214 -0.026 RESID 757 (K): CA 59.736 59.736 58.423 1.313 RESID 757 (K): CB 32.356 32.356 31.930 0.426 RESID 757 (K): H 8.602 8.602 8.557 0.045 RESID 758 (Q): N 115.783 115.783 118.747 -2.964 RESID 758 (Q): HA 4.383 4.383 4.272 0.111 RESID 758 (Q): C 175.849 175.849 176.281 -0.432 RESID 758 (Q): CA 55.832 55.832 56.893 -1.061 RESID 758 (Q): CB 28.317 28.317 28.994 -0.677 RESID 758 (Q): H 9.139 9.139 8.234 0.905 RESID 759 (L): N 124.876 124.876 119.973 4.903 RESID 759 (L): HA 3.692 3.692 4.485 -0.793 RESID 759 (L): C 173.219 173.219 175.310 -2.091 RESID 759 (L): CA 52.448 52.448 54.926 -2.478 RESID 759 (L): CB 41.988 41.988 43.501 -1.513 RESID 759 (L): H 7.924 7.924 7.671 0.253 RESID 760 (D): N 119.263 119.263 117.652 1.611 RESID 760 (D): HA 4.567 4.567 4.676 -0.109 RESID 760 (D): C 173.570 173.570 174.543 -0.973 RESID 760 (D): CA 51.875 51.875 53.480 -1.605 RESID 760 (D): CB 39.029 39.029 41.639 -2.610 RESID 760 (D): H 6.564 6.564 7.716 -1.152 RESID 761 (T): N 117.311 117.311 112.071 5.240 RESID 761 (T): HA 4.701 4.701 4.442 0.259 RESID 761 (T): C 172.169 172.169 172.625 -0.456 RESID 761 (T): CA 60.491 60.491 60.346 0.145 RESID 761 (T): CB 69.358 69.358 70.002 -0.644 RESID 761 (T): H 7.699 7.699 7.253 0.446 RESID 762 (T): N 114.211 114.211 113.569 0.642 RESID 762 (T): HA 4.603 4.603 4.475 0.128 RESID 762 (T): C 175.647 175.647 173.818 1.829 RESID 762 (T): CA 60.899 60.899 59.935 0.964 RESID 762 (T): CB 70.981 70.981 71.410 -0.429 RESID 762 (T): H 7.300 7.300 8.129 -0.829 RESID 763 (L): N 117.640 117.640 122.100 -4.460 RESID 763 (L): HA 3.523 3.523 3.765 -0.242 RESID 763 (L): C 174.500 174.500 176.629 -2.129 RESID 763 (L): CA 54.155 54.155 55.443 -1.288 RESID 763 (L): CB 35.747 35.747 39.783 -4.036 RESID 763 (L): H 8.113 8.113 8.513 -0.400 RESID 764 (K): N 127.345 127.345 124.269 3.076 RESID 764 (K): HA 4.011 4.011 4.197 -0.186 RESID 764 (K): C 176.781 176.781 176.492 0.289 RESID 764 (K): CA 59.888 59.888 56.999 2.889 RESID 764 (K): CB 35.223 35.223 34.054 1.169 RESID 764 (K): H 7.181 7.181 8.342 -1.161 RESID 765 (Y): N 115.756 115.756 117.894 -2.138 RESID 765 (Y): HA 5.521 5.521 4.964 0.557 RESID 765 (Y): C 172.106 172.106 172.293 -0.187 RESID 765 (Y): CA 52.621 52.621 55.817 -3.196 RESID 765 (Y): CB 40.518 40.518 39.106 1.412 RESID 765 (Y): H 7.877 7.877 8.273 -0.396 RESID 766 (P): HA 3.673 3.673 4.113 -0.440 RESID 766 (P): C 180.696 180.696 177.270 3.426 RESID 766 (P): CA 62.611 62.611 61.843 0.768 RESID 767 (Y): N 122.570 122.570 116.017 6.553 RESID 767 (Y): HA 3.817 3.817 4.177 -0.360 RESID 767 (Y): C 174.769 174.769 176.991 -2.222 RESID 767 (Y): CA 61.183 61.183 59.558 1.625 RESID 767 (Y): CB 37.467 37.467 38.007 -0.540 RESID 767 (Y): H 8.341 8.341 8.222 0.119 RESID 768 (K): N 118.398 118.398 119.271 -0.873 RESID 768 (K): HA 3.942 3.942 3.939 0.003 RESID 768 (K): C 176.453 176.453 177.592 -1.139 RESID 768 (K): CA 56.901 56.901 57.882 -0.981 RESID 768 (K): CB 32.581 32.581 31.553 1.028 RESID 768 (K): H 6.790 6.790 7.137 -0.347 RESID 769 (S): N 114.260 114.260 115.661 -1.401 RESID 769 (S): HA 4.384 4.384 4.199 0.185 RESID 769 (S): C 174.124 174.124 174.957 -0.833 RESID 769 (S): CA 58.802 58.802 60.012 -1.210 RESID 769 (S): CB 64.206 64.206 63.429 0.777 RESID 769 (S): H 7.769 7.769 7.971 -0.202 RESID 770 (R): N 122.485 122.485 122.861 -0.376 RESID 770 (R): HA 4.378 4.378 4.229 0.149 RESID 770 (R): C 175.139 175.139 175.812 -0.673 RESID 770 (R): CA 55.628 55.628 56.699 -1.071 RESID 770 (R): CB 30.935 30.935 30.263 0.672 RESID 770 (R): H 8.109 8.109 8.344 -0.235 N HA C CA CB H RESID 661 (P): ----- -0.077 ----- ----- ----- ----- RESID 662 (P): ----- 0.013 0.155 0.251 -0.254 ----- RESID 663 (S): -2.944 0.021 0.547 -0.393 1.759 -0.093 RESID 664 (R): -2.329 -0.253 -0.341 -0.252 -0.976 -0.119 RESID 665 (E): 2.276 -0.371 0.342 0.964 -1.810 0.101 RESID 666 (I): 1.227 -0.219 -1.567 -0.591 1.102 -0.554 RESID 667 (D): -4.480 -0.002 0.549 -2.020 0.576 -0.719 RESID 668 (Y): 3.120 -0.133 -1.035 -0.157 -1.747 0.529 RESID 669 (T): -2.348 0.744 -0.160 0.561 1.032 0.395 RESID 670 (A): -1.559 0.029 -0.302 -0.369 0.097 0.177 RESID 671 (Y): -0.202 0.166 2.269 -0.012 -0.645 0.219 RESID 672 (P): ----- 0.171 -3.655 -0.025 -1.170 ----- RESID 673 (W): -5.135 0.161 -0.050 -3.058 3.194 -1.033 RESID 674 (F): 0.561 0.402 1.051 1.715 0.710 0.430 RESID 675 (A): 1.766 -0.201 0.604 1.053 0.163 0.626 RESID 676 (G): ----- ----- 0.342 2.038 ----- ----- RESID 677 (N): 4.066 -0.044 -0.117 0.035 -0.710 0.161 RESID 678 (M): -1.415 -0.453 -0.316 0.934 0.922 -0.710 RESID 679 (E): 1.567 -0.046 0.651 -0.304 0.283 0.056 RESID 680 (R): 3.300 -0.595 -0.475 0.147 0.158 0.657 RESID 681 (Q): -0.921 -0.038 0.106 0.998 -0.068 0.395 RESID 682 (Q): -1.900 -0.057 -0.343 -0.263 -0.283 -1.150 RESID 683 (T): 0.833 -0.282 -0.837 -0.030 -0.307 -0.481 RESID 684 (D): 1.900 -0.214 -0.220 0.910 -0.577 0.254 RESID 685 (N): -2.890 -0.174 -1.024 0.307 -0.289 -0.061 RESID 686 (L): -1.334 0.125 0.870 -0.403 0.749 -0.363 RESID 687 (L): -0.264 -0.300 0.638 0.673 1.155 0.551 RESID 688 (K): 0.670 -0.315 -1.262 1.614 -0.509 0.004 RESID 689 (S): -1.237 0.055 -0.388 -0.883 -0.342 0.023 RESID 690 (H): -0.648 0.244 -1.096 -0.916 1.562 0.426 RESID 691 (A): -2.742 -0.067 1.407 -0.140 -0.173 0.037 RESID 692 (S): 2.400 -0.460 0.870 1.086 0.174 0.355 RESID 693 (G): 3.943 ----- 1.742 -0.032 ----- 1.563 RESID 694 (T): 1.543 0.285 -0.200 2.491 -1.376 0.715 RESID 695 (Y): -0.449 0.489 -1.294 0.316 2.580 -0.195 RESID 696 (L): 0.523 -0.157 -0.330 -0.860 0.840 0.513 RESID 697 (I): 1.818 0.539 -1.036 -0.315 -1.573 0.808 RESID 698 (R): -3.345 0.030 -0.195 -1.700 -0.070 0.172 RESID 699 (E): 0.879 0.443 1.321 0.411 0.079 0.230 RESID 700 (R): -0.543 -0.007 ----- ----- -1.690 0.874 RESID 701 (P): ----- -0.048 ----- 0.571 -0.542 ----- RESID 702 (A): -6.097 -0.126 -1.203 1.049 -0.532 0.280 RESID 703 (E): -0.759 0.103 -2.072 -1.707 0.336 -0.814 RESID 704 (A): -1.225 0.052 -0.056 0.607 0.296 0.577 RESID 705 (E): 1.342 0.079 -0.231 -1.470 -3.926 -0.559 RESID 706 (R): 1.096 -0.519 -0.604 1.576 -1.722 -0.177 RESID 707 (F): -4.880 1.218 0.364 -1.857 -0.660 0.470 RESID 708 (A): -2.690 0.350 1.468 -0.101 -0.656 0.267 RESID 709 (I): -1.826 -0.012 0.120 0.588 -1.109 0.362 RESID 710 (S): 4.528 0.085 -0.637 0.310 -0.584 0.116 RESID 711 (I): -2.017 0.259 0.052 -1.516 0.417 0.499 RESID 712 (K): 0.806 -0.124 -0.474 -0.766 -0.132 0.719 RESID 713 (F): 2.335 0.156 -0.351 1.422 -0.080 0.520 RESID 714 (N): -0.552 -0.285 -0.445 1.524 -1.372 -0.340 RESID 715 (D): 3.332 0.359 0.715 -0.821 0.335 0.202 RESID 716 (E): 1.591 0.108 -1.345 -0.240 0.652 0.501 RESID 717 (V): -5.723 0.175 -0.711 -0.137 0.488 -0.102 RESID 718 (K): -0.303 -0.029 -0.475 -0.772 0.709 0.776 RESID 719 (H): -0.485 0.111 -0.712 0.205 2.717 0.389 RESID 720 (I): 0.052 0.238 1.220 0.164 4.074 0.466 RESID 721 (K): -1.719 -0.235 -0.487 2.332 0.921 0.482 RESID 722 (V): 1.668 0.076 -0.188 -0.117 -1.304 -0.110 RESID 723 (V): 0.567 0.057 0.293 0.480 -0.359 -0.466 RESID 724 (E): -2.436 0.440 0.352 0.156 0.575 -0.023 RESID 725 (K): -0.548 -0.015 -0.284 2.293 0.888 1.193 RESID 726 (D): 5.476 -0.022 -2.153 -0.706 -0.931 0.668 RESID 727 (N): -8.621 -0.782 0.246 1.319 -2.741 -0.234 RESID 728 (W): 0.947 -0.154 0.834 2.255 3.663 -0.064 RESID 729 (I): -2.279 0.941 0.803 -1.026 1.526 0.673 RESID 730 (H): -1.924 0.021 -0.724 0.957 0.352 0.431 RESID 731 (I): -2.750 0.367 -0.130 0.516 0.045 0.821 RESID 732 (T): 3.617 0.290 -0.979 -1.791 -0.951 0.450 RESID 733 (E): 5.626 -1.782 0.441 1.990 -0.085 -0.096 RESID 734 (A): -3.724 -0.461 -0.037 0.355 -0.753 -0.593 RESID 735 (K): -1.088 -0.230 -2.887 -1.142 -0.135 -1.037 RESID 736 (K): 4.557 0.111 0.160 0.006 0.664 0.024 RESID 737 (F): -3.029 0.321 0.134 -0.401 1.208 0.109 RESID 738 (D): -1.052 0.031 0.513 0.479 -0.189 0.318 RESID 739 (S): 1.748 0.198 0.216 -0.661 1.852 0.083 RESID 740 (L): -0.415 -0.161 -0.661 -0.962 -1.014 0.413 RESID 741 (L): -2.407 -0.092 -0.680 -0.418 0.129 0.157 RESID 742 (E): -1.794 -0.078 -0.812 -0.312 0.942 -0.559 RESID 743 (L): 1.454 -0.632 -1.298 1.426 0.127 -0.186 RESID 744 (V): 0.643 -0.462 -0.164 -0.226 -0.206 -0.167 RESID 745 (E): -3.807 -0.345 0.250 -0.024 -0.416 -0.199 RESID 746 (Y): 0.169 -0.006 1.826 1.293 0.459 0.007 RESID 747 (Y): 0.782 0.426 -2.767 0.678 -0.934 0.010 RESID 748 (Q): 0.369 0.554 0.933 -1.132 -0.040 -0.223 RESID 749 (C): -3.051 0.292 -1.509 -0.820 -0.547 -0.172 RESID 750 (H): 1.474 -0.210 -2.489 0.082 -1.453 -0.386 RESID 751 (S): -3.390 -0.498 0.759 -0.071 -0.822 -0.347 RESID 752 (L): -0.471 -0.209 -0.632 0.718 0.811 0.291 RESID 753 (K): 3.028 0.006 -2.668 -1.581 0.604 0.808 RESID 754 (E): -4.788 0.035 -1.757 -0.288 0.739 -0.773 RESID 755 (S): -0.711 0.227 -3.295 -0.704 2.095 0.153 RESID 756 (F): -0.395 -0.003 -0.125 0.716 0.909 -0.035 RESID 757 (K): -3.221 -0.039 -0.026 1.313 0.426 0.045 RESID 758 (Q): -2.964 0.111 -0.432 -1.061 -0.677 0.905 RESID 759 (L): 4.903 -0.793 -2.091 -2.478 -1.513 0.253 RESID 760 (D): 1.611 -0.109 -0.973 -1.605 -2.610 -1.152 RESID 761 (T): 5.240 0.259 -0.456 0.145 -0.644 0.446 RESID 762 (T): 0.642 0.128 1.829 0.964 -0.429 -0.829 RESID 763 (L): -4.460 -0.242 -2.129 -1.288 -4.036 -0.400 RESID 764 (K): 3.076 -0.186 0.289 2.889 1.169 -1.161 RESID 765 (Y): -2.138 0.557 -0.187 -3.196 1.412 -0.396 RESID 766 (P): ----- -0.440 3.426 0.768 ----- ----- RESID 767 (Y): 6.553 -0.360 -2.222 1.625 -0.540 0.119 RESID 768 (K): -0.873 0.003 -1.139 -0.981 1.028 -0.347 RESID 769 (S): -1.401 0.185 -0.833 -1.210 0.777 -0.202 RESID 770 (R): -0.376 0.149 -0.673 -1.071 0.672 -0.235 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 105 Average Difference: 0.257 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 113 Average Difference: 0.021 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 108 Average Difference: 0.305 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 109 Average Difference: -0.017 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 107 Average Difference: -0.003 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 105 Average Difference: -0.071 +/- 0.517 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 121.284 2.281 RESID 660 (R): HA 4.630 4.630 4.417 0.213 RESID 660 (R): C 173.529 173.529 174.742 -1.213 RESID 660 (R): CA 53.869 53.869 57.069 -3.200 RESID 660 (R): CB 30.428 30.428 29.512 0.916 RESID 660 (R): H 8.295 8.295 8.398 -0.103 RESID 661 (P): HA 4.672 4.672 4.572 0.100 RESID 662 (P): HA 4.412 4.412 4.508 -0.096 RESID 662 (P): C 177.096 177.096 176.551 0.545 RESID 662 (P): CA 63.296 63.296 63.309 -0.013 RESID 662 (P): CB 32.022 32.022 32.205 -0.183 RESID 663 (S): N 116.025 116.025 120.609 -4.584 RESID 663 (S): HA 4.374 4.374 4.702 -0.329 RESID 663 (S): C 174.815 174.815 173.802 1.013 RESID 663 (S): CA 58.797 58.797 58.149 0.648 RESID 663 (S): CB 64.024 64.024 63.823 0.201 RESID 663 (S): H 8.406 8.406 8.502 -0.096 RESID 664 (R): N 122.062 122.062 124.357 -2.295 RESID 664 (R): HA 4.379 4.379 4.676 -0.297 RESID 664 (R): C 175.958 175.958 176.004 -0.046 RESID 664 (R): CA 56.136 56.136 55.697 0.439 RESID 664 (R): CB 30.712 30.712 31.625 -0.913 RESID 664 (R): H 8.371 8.371 8.582 -0.211 RESID 665 (E): N 122.160 122.160 121.355 0.805 RESID 665 (E): HA 4.313 4.313 4.357 -0.044 RESID 665 (E): C 175.842 175.842 175.845 -0.003 RESID 665 (E): CA 56.410 56.410 56.444 -0.034 RESID 665 (E): CB 29.972 29.972 30.369 -0.397 RESID 665 (E): H 8.352 8.352 8.477 -0.125 RESID 666 (I): N 123.828 123.828 121.377 2.451 RESID 666 (I): HA 3.840 3.840 4.400 -0.560 RESID 666 (I): C 174.373 174.373 175.667 -1.294 RESID 666 (I): CA 60.927 60.927 60.702 0.225 RESID 666 (I): CB 39.541 39.541 39.875 -0.334 RESID 666 (I): H 7.938 7.938 8.387 -0.449 RESID 667 (D): N 124.338 124.338 127.813 -3.475 RESID 667 (D): HA 4.619 4.619 4.586 0.033 RESID 667 (D): C 177.006 177.006 176.938 0.068 RESID 667 (D): CA 52.052 52.052 53.755 -1.703 RESID 667 (D): CB 40.364 40.364 39.125 1.239 RESID 667 (D): H 8.111 8.111 8.883 -0.772 RESID 668 (Y): N 125.199 125.199 122.726 2.473 RESID 668 (Y): HA 4.188 4.188 4.109 0.079 RESID 668 (Y): C 175.947 175.947 176.965 -1.018 RESID 668 (Y): CA 60.683 60.683 60.736 -0.053 RESID 668 (Y): CB 36.236 36.236 37.456 -1.220 RESID 668 (Y): H 8.495 8.495 8.390 0.105 RESID 669 (T): N 108.617 108.617 111.289 -2.672 RESID 669 (T): HA 4.148 4.148 3.581 0.567 RESID 669 (T): C 175.184 175.184 175.545 -0.361 RESID 669 (T): CA 65.022 65.022 64.930 0.092 RESID 669 (T): CB 69.280 69.280 68.081 1.200 RESID 669 (T): H 8.011 8.011 7.693 0.318 RESID 670 (A): N 121.275 121.275 123.109 -1.834 RESID 670 (A): HA 4.076 4.076 3.972 0.104 RESID 670 (A): C 177.815 177.815 177.618 0.197 RESID 670 (A): CA 52.556 52.556 53.349 -0.792 RESID 670 (A): CB 18.874 18.874 18.809 0.065 RESID 670 (A): H 7.411 7.411 7.374 0.037 RESID 671 (Y): N 117.883 117.883 118.433 -0.550 RESID 671 (Y): HA 4.301 4.301 4.498 -0.197 RESID 671 (Y): C 176.698 176.698 173.925 2.773 RESID 671 (Y): CA 56.986 56.986 55.408 1.578 RESID 671 (Y): CB 36.815 36.815 37.804 -0.989 RESID 671 (Y): H 7.538 7.538 7.449 0.089 RESID 672 (P): HA 4.356 4.356 4.137 0.219 RESID 672 (P): C 173.452 173.452 175.992 -2.540 RESID 672 (P): CA 64.323 64.323 62.690 1.633 RESID 672 (P): CB 31.223 31.223 31.979 -0.756 RESID 673 (W): N 110.044 110.044 111.207 -1.163 RESID 673 (W): HA 4.792 4.792 4.324 0.468 RESID 673 (W): C 175.577 175.577 174.303 1.274 RESID 673 (W): CA 53.157 53.157 57.135 -3.978 RESID 673 (W): CB 32.373 32.373 26.560 5.813 RESID 673 (W): H 6.229 6.229 8.495 -2.266 RESID 674 (F): N 123.205 123.205 121.347 1.858 RESID 674 (F): HA 5.171 5.171 5.513 -0.342 RESID 674 (F): C 174.832 174.832 174.357 0.475 RESID 674 (F): CA 59.872 59.872 56.304 3.568 RESID 674 (F): CB 40.208 40.208 41.502 -1.294 RESID 674 (F): H 7.625 7.625 7.741 -0.116 RESID 675 (A): N 130.669 130.669 130.988 -0.319 RESID 675 (A): HA 4.948 4.948 4.995 -0.047 RESID 675 (A): C 177.266 177.266 176.123 1.143 RESID 675 (A): CA 51.268 51.268 50.130 1.138 RESID 675 (A): CB 22.428 22.428 22.198 0.230 RESID 675 (A): H 9.097 9.097 8.570 0.527 RESID 676 (G): C 174.230 174.230 174.151 0.079 RESID 676 (G): CA 46.930 46.930 44.579 2.351 RESID 677 (N): N 124.910 124.910 120.265 4.645 RESID 677 (N): HA 4.894 4.894 4.786 0.108 RESID 677 (N): C 174.597 174.597 174.976 -0.379 RESID 677 (N): CA 52.942 52.942 52.754 0.188 RESID 677 (N): CB 36.959 36.959 37.587 -0.628 RESID 677 (N): H 8.682 8.682 8.464 0.218 RESID 678 (M): N 122.347 122.347 122.520 -0.173 RESID 678 (M): HA 4.115 4.115 4.514 -0.399 RESID 678 (M): C 175.451 175.451 176.183 -0.732 RESID 678 (M): CA 56.675 56.675 55.130 1.545 RESID 678 (M): CB 35.208 35.208 34.205 1.003 RESID 678 (M): H 7.006 7.006 7.988 -0.982 RESID 679 (E): N 124.989 124.989 120.414 4.575 RESID 679 (E): HA 4.291 4.291 4.563 -0.272 RESID 679 (E): C 178.232 178.232 177.053 1.179 RESID 679 (E): CA 56.127 56.127 55.491 0.636 RESID 679 (E): CB 30.932 30.932 30.915 0.017 RESID 679 (E): H 8.761 8.761 8.512 0.249 RESID 680 (R): N 125.521 125.521 124.731 0.790 RESID 680 (R): HA 3.336 3.336 3.980 -0.644 RESID 680 (R): C 177.707 177.707 177.998 -0.291 RESID 680 (R): CA 61.044 61.044 59.965 1.079 RESID 680 (R): CB 30.057 30.057 30.124 -0.067 RESID 680 (R): H 9.406 9.406 8.905 0.501 RESID 681 (Q): N 117.320 117.320 117.527 -0.207 RESID 681 (Q): HA 4.065 4.065 4.062 0.003 RESID 681 (Q): C 178.317 178.317 178.266 0.051 RESID 681 (Q): CA 59.751 59.751 58.803 0.948 RESID 681 (Q): CB 27.784 27.784 27.477 0.307 RESID 681 (Q): H 9.048 9.048 8.561 0.487 RESID 682 (Q): N 117.909 117.909 119.336 -1.427 RESID 682 (Q): HA 4.121 4.121 4.212 -0.091 RESID 682 (Q): C 178.190 178.190 178.683 -0.493 RESID 682 (Q): CA 58.743 58.743 58.748 -0.005 RESID 682 (Q): CB 28.315 28.315 28.314 0.001 RESID 682 (Q): H 7.182 7.182 8.252 -1.070 RESID 683 (T): N 117.007 117.007 116.406 0.601 RESID 683 (T): HA 3.681 3.681 4.003 -0.322 RESID 683 (T): C 175.786 175.786 176.804 -1.018 RESID 683 (T): CA 67.702 67.702 67.231 0.471 RESID 683 (T): CB 68.000 68.000 67.951 0.049 RESID 683 (T): H 7.903 7.903 8.296 -0.393 RESID 684 (D): N 122.824 122.824 120.906 1.918 RESID 684 (D): HA 4.280 4.280 4.486 -0.206 RESID 684 (D): C 178.269 178.269 178.351 -0.082 RESID 684 (D): CA 58.136 58.136 57.519 0.617 RESID 684 (D): CB 40.178 40.178 40.850 -0.672 RESID 684 (D): H 8.430 8.430 8.233 0.197 RESID 685 (N): N 115.634 115.634 118.113 -2.479 RESID 685 (N): HA 4.359 4.359 4.563 -0.204 RESID 685 (N): C 177.065 177.065 177.651 -0.586 RESID 685 (N): CA 55.911 55.911 55.484 0.427 RESID 685 (N): CB 38.506 38.506 38.551 -0.045 RESID 685 (N): H 7.647 7.647 7.614 0.033 RESID 686 (L): N 120.594 120.594 121.519 -0.925 RESID 686 (L): HA 4.229 4.229 4.138 0.091 RESID 686 (L): C 179.502 179.502 179.264 0.238 RESID 686 (L): CA 57.980 57.980 58.229 -0.249 RESID 686 (L): CB 43.103 43.103 42.344 0.759 RESID 686 (L): H 8.093 8.093 8.521 -0.428 RESID 687 (L): N 115.149 115.149 117.753 -2.604 RESID 687 (L): HA 4.082 4.082 4.270 -0.188 RESID 687 (L): C 178.910 178.910 179.098 -0.188 RESID 687 (L): CA 56.917 56.917 56.770 0.147 RESID 687 (L): CB 42.898 42.898 41.693 1.205 RESID 687 (L): H 8.386 8.386 8.182 0.204 RESID 688 (K): N 118.086 118.086 120.117 -2.031 RESID 688 (K): HA 3.738 3.738 4.029 -0.291 RESID 688 (K): C 177.312 177.312 177.985 -0.673 RESID 688 (K): CA 60.509 60.509 59.592 0.917 RESID 688 (K): CB 32.090 32.090 32.503 -0.413 RESID 688 (K): H 7.752 7.752 7.797 -0.045 RESID 689 (S): N 111.134 111.134 111.351 -0.217 RESID 689 (S): HA 4.460 4.460 4.705 -0.245 RESID 689 (S): C 174.501 174.501 173.801 0.700 RESID 689 (S): CA 58.559 58.559 58.679 -0.120 RESID 689 (S): CB 63.528 63.528 62.922 0.606 RESID 689 (S): H 7.629 7.629 7.815 -0.186 RESID 690 (H): N 120.218 120.218 119.786 0.432 RESID 690 (H): HA 4.656 4.656 4.693 -0.037 RESID 690 (H): C 173.855 173.855 174.347 -0.492 RESID 690 (H): CA 56.219 56.219 55.973 0.246 RESID 690 (H): CB 31.924 31.924 30.642 1.282 RESID 690 (H): H 7.701 7.701 7.779 -0.078 RESID 691 (A): N 120.317 120.317 121.803 -1.486 RESID 691 (A): HA 4.331 4.331 3.998 0.333 RESID 691 (A): C 179.494 179.494 175.901 3.593 RESID 691 (A): CA 51.850 51.850 52.803 -0.953 RESID 691 (A): CB 20.045 20.045 18.258 1.787 RESID 691 (A): H 8.453 8.453 8.089 0.364 RESID 692 (S): N 117.274 117.274 116.449 0.825 RESID 692 (S): HA 4.089 4.089 4.622 -0.533 RESID 692 (S): C 175.336 175.336 175.413 -0.077 RESID 692 (S): CA 60.531 60.531 58.490 2.041 RESID 692 (S): CB 63.308 63.308 63.915 -0.607 RESID 692 (S): H 8.997 8.997 8.488 0.509 RESID 693 (G): N 113.573 113.573 111.335 2.238 RESID 693 (G): C 174.808 174.808 173.933 0.875 RESID 693 (G): CA 44.859 44.859 45.399 -0.540 RESID 693 (G): H 9.926 9.926 9.021 0.905 RESID 694 (T): N 121.076 121.076 116.905 4.171 RESID 694 (T): HA 5.962 5.962 5.700 0.262 RESID 694 (T): C 173.297 173.297 173.563 -0.266 RESID 694 (T): CA 63.612 63.612 61.800 1.812 RESID 694 (T): CB 68.317 68.317 70.480 -2.163 RESID 694 (T): H 8.291 8.291 7.477 0.814 RESID 695 (Y): N 123.616 123.616 122.035 1.581 RESID 695 (Y): HA 6.041 6.041 5.862 0.179 RESID 695 (Y): C 171.831 171.831 172.960 -1.129 RESID 695 (Y): CA 55.305 55.305 55.037 0.268 RESID 695 (Y): CB 44.359 44.359 42.130 2.229 RESID 695 (Y): H 8.805 8.805 9.368 -0.563 RESID 696 (L): N 115.449 115.449 114.811 0.638 RESID 696 (L): HA 5.159 5.159 4.828 0.331 RESID 696 (L): C 174.331 174.331 174.326 0.005 RESID 696 (L): CA 53.857 53.857 55.128 -1.271 RESID 696 (L): CB 46.893 46.893 46.043 0.850 RESID 696 (L): H 9.105 9.105 8.250 0.855 RESID 697 (I): N 121.911 121.911 120.660 1.251 RESID 697 (I): HA 5.419 5.419 5.053 0.366 RESID 697 (I): C 173.476 173.476 174.728 -1.252 RESID 697 (I): CA 59.925 59.925 60.338 -0.413 RESID 697 (I): CB 38.929 38.929 40.752 -1.823 RESID 697 (I): H 9.313 9.313 8.217 1.096 RESID 698 (R): N 122.878 122.878 125.307 -2.429 RESID 698 (R): HA 5.292 5.292 5.407 -0.115 RESID 698 (R): C 174.308 174.308 174.716 -0.408 RESID 698 (R): CA 51.744 51.744 52.550 -0.806 RESID 698 (R): CB 33.517 33.517 33.791 -0.274 RESID 698 (R): H 9.185 9.185 9.305 -0.120 RESID 699 (E): N 122.405 122.405 120.979 1.426 RESID 699 (E): HA 4.897 4.897 3.912 0.985 RESID 699 (E): C 176.242 176.242 175.097 1.145 RESID 699 (E): CA 55.526 55.526 55.656 -0.130 RESID 699 (E): CB 32.133 32.133 31.568 0.565 RESID 699 (E): H 8.634 8.634 8.108 0.526 RESID 700 (R): N 125.045 125.045 123.594 1.451 RESID 700 (R): HA 4.694 4.694 4.668 0.026 RESID 700 (R): CB 31.573 31.573 33.370 -1.797 RESID 700 (R): H 8.639 8.639 7.541 1.098 RESID 701 (P): HA 4.414 4.414 4.429 -0.015 RESID 701 (P): CA 63.411 63.411 63.120 0.291 RESID 701 (P): CB 30.498 30.498 31.393 -0.895 RESID 702 (A): N 122.925 122.925 128.379 -5.454 RESID 702 (A): HA 4.322 4.322 4.366 -0.044 RESID 702 (A): C 176.610 176.610 176.712 -0.102 RESID 702 (A): CA 51.802 51.802 51.853 -0.051 RESID 702 (A): CB 20.391 20.391 20.363 0.028 RESID 702 (A): H 7.888 7.888 7.948 -0.060 RESID 703 (E): N 118.799 118.799 118.868 -0.069 RESID 703 (E): HA 4.237 4.237 4.393 -0.156 RESID 703 (E): C 176.717 176.717 177.618 -0.901 RESID 703 (E): CA 56.901 56.901 57.134 -0.233 RESID 703 (E): CB 30.086 30.086 29.932 0.154 RESID 703 (E): H 7.947 7.947 8.765 -0.818 RESID 704 (A): N 120.631 120.631 122.524 -1.893 RESID 704 (A): HA 4.415 4.415 4.236 0.179 RESID 704 (A): C 178.411 178.411 177.447 0.964 RESID 704 (A): CA 54.208 54.208 53.559 0.649 RESID 704 (A): CB 19.243 19.243 19.084 0.159 RESID 704 (A): H 8.643 8.643 7.973 0.670 RESID 705 (E): N 119.341 119.341 117.002 2.339 RESID 705 (E): HA 4.856 4.856 4.575 0.281 RESID 705 (E): C 176.013 176.013 175.847 0.166 RESID 705 (E): CA 54.858 54.858 56.248 -1.390 RESID 705 (E): CB 26.834 26.834 30.491 -3.658 RESID 705 (E): H 7.635 7.635 8.006 -0.371 RESID 706 (R): N 120.355 120.355 122.705 -2.350 RESID 706 (R): HA 3.965 3.965 4.486 -0.521 RESID 706 (R): C 175.117 175.117 175.831 -0.714 RESID 706 (R): CA 58.155 58.155 56.006 2.149 RESID 706 (R): CB 31.691 31.691 33.381 -1.690 RESID 706 (R): H 7.971 7.971 8.471 -0.500 RESID 707 (F): N 112.251 112.251 116.389 -4.138 RESID 707 (F): HA 5.905 5.905 4.709 1.196 RESID 707 (F): C 173.875 173.875 173.337 0.538 RESID 707 (F): CA 54.809 54.809 56.836 -2.027 RESID 707 (F): CB 43.075 43.075 44.099 -1.024 RESID 707 (F): H 7.857 7.857 7.563 0.294 RESID 708 (A): N 118.730 118.730 121.804 -3.074 RESID 708 (A): HA 5.454 5.454 4.982 0.472 RESID 708 (A): C 176.479 176.479 175.142 1.337 RESID 708 (A): CA 50.842 50.842 50.816 0.027 RESID 708 (A): CB 21.718 21.718 22.099 -0.381 RESID 708 (A): H 9.205 9.205 9.302 -0.097 RESID 709 (I): N 120.037 120.037 123.073 -3.036 RESID 709 (I): HA 4.746 4.746 5.093 -0.347 RESID 709 (I): C 175.120 175.120 175.319 -0.199 RESID 709 (I): CA 60.723 60.723 59.831 0.892 RESID 709 (I): CB 40.300 40.300 41.138 -0.838 RESID 709 (I): H 9.262 9.262 8.816 0.446 RESID 710 (S): N 125.087 125.087 120.590 4.497 RESID 710 (S): HA 5.468 5.468 5.075 0.393 RESID 710 (S): C 172.060 172.060 172.577 -0.517 RESID 710 (S): CA 57.761 57.761 56.686 1.075 RESID 710 (S): CB 65.210 65.210 64.879 0.331 RESID 710 (S): H 9.205 9.205 8.970 0.235 RESID 711 (I): N 121.753 121.753 126.387 -4.634 RESID 711 (I): HA 5.195 5.195 5.027 0.168 RESID 711 (I): C 173.070 173.070 173.129 -0.059 RESID 711 (I): CA 57.755 57.755 59.230 -1.475 RESID 711 (I): CB 43.357 43.357 42.837 0.520 RESID 711 (I): H 8.989 8.989 8.671 0.318 RESID 712 (K): N 128.758 128.758 128.988 -0.230 RESID 712 (K): HA 4.787 4.787 5.012 -0.225 RESID 712 (K): C 174.899 174.899 174.693 0.206 RESID 712 (K): CA 54.367 54.367 54.857 -0.490 RESID 712 (K): CB 33.358 33.358 33.665 -0.307 RESID 712 (K): H 8.894 8.894 9.103 -0.209 RESID 713 (F): N 130.369 130.369 126.406 3.963 RESID 713 (F): HA 4.947 4.947 4.818 0.129 RESID 713 (F): C 174.238 174.238 173.504 0.734 RESID 713 (F): CA 58.165 58.165 56.901 1.264 RESID 713 (F): CB 41.804 41.804 43.277 -1.473 RESID 713 (F): H 9.464 9.464 8.935 0.529 RESID 714 (N): N 125.719 125.719 123.230 2.489 RESID 714 (N): HA 3.941 3.941 4.178 -0.237 RESID 714 (N): C 174.003 174.003 174.528 -0.525 RESID 714 (N): CA 55.230 55.230 53.952 1.278 RESID 714 (N): CB 36.140 36.140 37.431 -1.291 RESID 714 (N): H 8.411 8.411 8.710 -0.299 RESID 715 (D): N 117.904 117.904 116.110 1.794 RESID 715 (D): HA 4.621 4.621 4.373 0.248 RESID 715 (D): C 174.858 174.858 174.575 0.283 RESID 715 (D): CA 55.182 55.182 55.898 -0.716 RESID 715 (D): CB 40.886 40.886 40.685 0.201 RESID 715 (D): H 8.542 8.542 8.566 -0.024 RESID 716 (E): N 118.707 118.707 117.551 1.156 RESID 716 (E): HA 4.710 4.710 4.624 0.086 RESID 716 (E): C 173.755 173.755 175.170 -1.415 RESID 716 (E): CA 55.047 55.047 55.075 -0.028 RESID 716 (E): CB 34.286 34.286 33.325 0.961 RESID 716 (E): H 7.889 7.889 7.637 0.252 RESID 717 (V): N 120.720 120.720 126.022 -5.302 RESID 717 (V): HA 4.430 4.430 4.180 0.250 RESID 717 (V): C 175.071 175.071 175.899 -0.828 RESID 717 (V): CA 62.139 62.139 62.399 -0.260 RESID 717 (V): CB 32.071 32.071 30.751 1.320 RESID 717 (V): H 8.536 8.536 8.701 -0.165 RESID 718 (K): N 126.403 126.403 127.486 -1.083 RESID 718 (K): HA 4.555 4.555 4.580 -0.025 RESID 718 (K): C 174.578 174.578 174.892 -0.314 RESID 718 (K): CA 53.117 53.117 54.451 -1.334 RESID 718 (K): CB 34.906 34.906 34.587 0.319 RESID 718 (K): H 8.879 8.879 8.773 0.106 RESID 719 (H): N 118.939 118.939 117.484 1.455 RESID 719 (H): HA 5.510 5.510 5.306 0.204 RESID 719 (H): C 174.482 174.482 174.698 -0.216 RESID 719 (H): CA 55.418 55.418 55.287 0.131 RESID 719 (H): CB 35.249 35.249 33.148 2.101 RESID 719 (H): H 8.846 8.846 8.373 0.473 RESID 720 (I): N 124.690 124.690 124.005 0.685 RESID 720 (I): HA 4.508 4.508 4.349 0.159 RESID 720 (I): C 176.221 176.221 175.039 1.182 RESID 720 (I): CA 60.283 60.283 60.091 0.192 RESID 720 (I): CB 43.022 43.022 39.769 3.253 RESID 720 (I): H 9.704 9.704 9.162 0.542 RESID 721 (K): N 126.432 126.432 128.242 -1.810 RESID 721 (K): HA 4.135 4.135 4.552 -0.417 RESID 721 (K): C 174.783 174.783 175.566 -0.783 RESID 721 (K): CA 58.478 58.478 56.342 2.136 RESID 721 (K): CB 33.853 33.853 32.562 1.291 RESID 721 (K): H 9.100 9.100 8.680 0.420 RESID 722 (V): N 123.306 123.306 123.520 -0.214 RESID 722 (V): HA 4.258 4.258 4.178 0.080 RESID 722 (V): C 174.284 174.284 174.527 -0.243 RESID 722 (V): CA 61.293 61.293 61.647 -0.353 RESID 722 (V): CB 32.546 32.546 32.752 -0.206 RESID 722 (V): H 8.441 8.441 8.648 -0.207 RESID 723 (V): N 126.508 126.508 127.204 -0.696 RESID 723 (V): HA 4.282 4.282 4.431 -0.149 RESID 723 (V): C 174.127 174.127 174.379 -0.252 RESID 723 (V): CA 61.600 61.600 60.574 1.026 RESID 723 (V): CB 33.717 33.717 33.071 0.646 RESID 723 (V): H 8.462 8.462 8.401 0.061 RESID 724 (E): N 126.016 126.016 128.301 -2.285 RESID 724 (E): HA 5.226 5.226 5.044 0.182 RESID 724 (E): C 175.409 175.409 174.908 0.501 RESID 724 (E): CA 54.751 54.751 54.922 -0.171 RESID 724 (E): CB 32.457 32.457 32.469 -0.012 RESID 724 (E): H 8.619 8.619 8.356 0.263 RESID 725 (K): N 125.813 125.813 124.201 1.612 RESID 725 (K): HA 4.497 4.497 4.539 -0.042 RESID 725 (K): C 175.635 175.635 175.044 0.591 RESID 725 (K): CA 56.423 56.423 56.225 0.198 RESID 725 (K): CB 35.298 35.298 35.710 -0.412 RESID 725 (K): H 8.740 8.740 8.826 -0.086 RESID 726 (D): N 126.958 126.958 121.526 5.432 RESID 726 (D): HA 4.231 4.231 4.266 -0.035 RESID 726 (D): C 174.341 174.341 174.575 -0.234 RESID 726 (D): CA 56.253 56.253 55.329 0.924 RESID 726 (D): CB 39.499 39.499 39.231 0.268 RESID 726 (D): H 9.499 9.499 8.680 0.819 RESID 727 (N): N 110.214 110.214 109.588 0.626 RESID 727 (N): HA 4.265 4.265 4.121 0.144 RESID 727 (N): C 173.779 173.779 173.263 0.516 RESID 727 (N): CA 54.689 54.689 54.040 0.649 RESID 727 (N): CB 37.488 37.488 36.953 0.535 RESID 727 (N): H 8.348 8.348 8.211 0.137 RESID 728 (W): N 119.007 119.007 115.163 3.844 RESID 728 (W): HA 5.390 5.390 5.069 0.321 RESID 728 (W): C 174.779 174.779 175.015 -0.236 RESID 728 (W): CA 56.826 56.826 55.285 1.541 RESID 728 (W): CB 33.555 33.555 32.210 1.345 RESID 728 (W): H 8.063 8.063 7.536 0.527 RESID 729 (I): N 122.016 122.016 120.994 1.022 RESID 729 (I): HA 5.600 5.600 4.715 0.885 RESID 729 (I): C 175.184 175.184 174.058 1.126 RESID 729 (I): CA 58.854 58.854 59.526 -0.672 RESID 729 (I): CB 41.596 41.596 41.087 0.509 RESID 729 (I): H 9.378 9.378 9.343 0.035 RESID 730 (H): N 121.306 121.306 121.995 -0.689 RESID 730 (H): HA 5.218 5.218 5.067 0.151 RESID 730 (H): C 173.714 173.714 174.210 -0.496 RESID 730 (H): CA 56.642 56.642 55.721 0.921 RESID 730 (H): CB 32.505 32.505 31.816 0.689 RESID 730 (H): H 9.048 9.048 8.106 0.942 RESID 731 (I): N 112.643 112.643 114.938 -2.295 RESID 731 (I): HA 4.937 4.937 4.407 0.530 RESID 731 (I): C 175.442 175.442 175.518 -0.076 RESID 731 (I): CA 62.678 62.678 62.033 0.645 RESID 731 (I): CB 39.406 39.406 39.017 0.389 RESID 731 (I): H 9.499 9.499 8.430 1.069 RESID 732 (T): N 115.752 115.752 110.961 4.791 RESID 732 (T): HA 4.812 4.812 4.513 0.299 RESID 732 (T): C 173.575 173.575 174.127 -0.552 RESID 732 (T): CA 58.650 58.650 59.771 -1.121 RESID 732 (T): CB 70.177 70.177 71.948 -1.771 RESID 732 (T): H 8.364 8.364 7.672 0.692 RESID 733 (E): N 124.910 124.910 119.319 5.591 RESID 733 (E): HA 2.973 2.973 4.534 -1.561 RESID 733 (E): C 175.609 175.609 175.910 -0.301 RESID 733 (E): CA 58.662 58.662 55.489 3.173 RESID 733 (E): CB 28.963 28.963 29.627 -0.664 RESID 733 (E): H 8.754 8.754 8.897 -0.143 RESID 734 (A): N 117.847 117.847 122.253 -4.406 RESID 734 (A): HA 3.940 3.940 4.508 -0.568 RESID 734 (A): C 177.033 177.033 178.041 -1.008 RESID 734 (A): CA 53.174 53.174 52.730 0.444 RESID 734 (A): CB 19.493 19.493 20.325 -0.832 RESID 734 (A): H 7.538 7.538 7.467 0.071 RESID 735 (K): N 119.518 119.518 119.352 0.166 RESID 735 (K): HA 4.111 4.111 4.427 -0.316 RESID 735 (K): C 171.953 171.953 174.827 -2.874 RESID 735 (K): CA 54.699 54.699 54.901 -0.202 RESID 735 (K): CB 33.285 33.285 34.374 -1.089 RESID 735 (K): H 7.326 7.326 8.071 -0.745 RESID 736 (K): N 123.200 123.200 119.422 3.778 RESID 736 (K): HA 4.731 4.731 4.507 0.224 RESID 736 (K): C 175.123 175.123 175.097 0.026 RESID 736 (K): CA 55.110 55.110 54.465 0.645 RESID 736 (K): CB 34.970 34.970 34.527 0.443 RESID 736 (K): H 7.893 7.893 7.870 0.023 RESID 737 (F): N 117.916 117.916 119.323 -1.407 RESID 737 (F): HA 4.994 4.994 4.707 0.287 RESID 737 (F): C 175.595 175.595 175.653 -0.058 RESID 737 (F): CA 56.941 56.941 57.309 -0.367 RESID 737 (F): CB 43.413 43.413 42.988 0.425 RESID 737 (F): H 9.121 9.121 9.255 -0.134 RESID 738 (D): N 119.341 119.341 120.871 -1.530 RESID 738 (D): HA 4.749 4.749 4.976 -0.227 RESID 738 (D): C 176.035 176.035 176.124 -0.089 RESID 738 (D): CA 55.712 55.712 56.485 -0.773 RESID 738 (D): CB 41.709 41.709 41.826 -0.117 RESID 738 (D): H 9.377 9.377 9.031 0.346 RESID 739 (S): N 108.518 108.518 109.214 -0.696 RESID 739 (S): HA 4.694 4.694 4.534 0.160 RESID 739 (S): C 173.791 173.791 173.658 0.133 RESID 739 (S): CA 57.049 57.049 57.113 -0.064 RESID 739 (S): CB 66.839 66.839 64.389 2.449 RESID 739 (S): H 7.447 7.447 7.391 0.056 RESID 740 (L): N 122.626 122.626 124.467 -1.841 RESID 740 (L): HA 3.811 3.811 4.111 -0.300 RESID 740 (L): C 177.172 177.172 177.868 -0.696 RESID 740 (L): CA 57.469 57.469 57.981 -0.512 RESID 740 (L): CB 40.819 40.819 42.098 -1.279 RESID 740 (L): H 8.969 8.969 8.668 0.301 RESID 741 (L): N 116.575 116.575 119.674 -3.099 RESID 741 (L): HA 3.837 3.837 4.015 -0.178 RESID 741 (L): C 177.492 177.492 178.418 -0.926 RESID 741 (L): CA 58.264 58.264 58.759 -0.495 RESID 741 (L): CB 41.929 41.929 41.666 0.263 RESID 741 (L): H 7.770 7.770 7.741 0.029 RESID 742 (E): N 116.865 116.865 119.154 -2.289 RESID 742 (E): HA 3.918 3.918 4.068 -0.150 RESID 742 (E): C 178.252 178.252 178.898 -0.646 RESID 742 (E): CA 59.391 59.391 60.031 -0.639 RESID 742 (E): CB 30.459 30.459 29.474 0.985 RESID 742 (E): H 7.585 7.585 8.445 -0.860 RESID 743 (L): N 122.164 122.164 120.449 1.715 RESID 743 (L): HA 2.028 2.028 2.621 -0.593 RESID 743 (L): C 177.335 177.335 178.518 -1.183 RESID 743 (L): CA 58.771 58.771 57.510 1.261 RESID 743 (L): CB 41.827 41.827 41.399 0.428 RESID 743 (L): H 7.109 7.109 7.549 -0.440 RESID 744 (V): N 119.760 119.760 118.805 0.955 RESID 744 (V): HA 2.853 2.853 3.345 -0.492 RESID 744 (V): C 177.675 177.675 178.469 -0.794 RESID 744 (V): CA 67.113 67.113 65.968 1.145 RESID 744 (V): CB 31.111 31.111 30.439 0.672 RESID 744 (V): H 8.113 8.113 8.315 -0.202 RESID 745 (E): N 116.227 116.227 119.345 -3.118 RESID 745 (E): HA 3.762 3.762 3.854 -0.092 RESID 745 (E): C 179.530 179.530 179.169 0.361 RESID 745 (E): CA 59.438 59.438 59.702 -0.264 RESID 745 (E): CB 29.152 29.152 29.713 -0.561 RESID 745 (E): H 8.182 8.182 8.428 -0.246 RESID 746 (Y): N 120.102 120.102 120.597 -0.495 RESID 746 (Y): HA 4.147 4.147 4.297 -0.150 RESID 746 (Y): C 179.970 179.970 178.592 1.378 RESID 746 (Y): CA 62.730 62.730 61.913 0.817 RESID 746 (Y): CB 38.888 38.888 39.084 -0.196 RESID 746 (Y): H 7.795 7.795 8.504 -0.709 RESID 747 (Y): N 118.508 118.508 117.451 1.057 RESID 747 (Y): HA 5.101 5.101 4.393 0.708 RESID 747 (Y): C 175.885 175.885 178.108 -2.223 RESID 747 (Y): CA 61.177 61.177 61.109 0.068 RESID 747 (Y): CB 37.043 37.043 37.874 -0.831 RESID 747 (Y): H 7.798 7.798 8.804 -1.006 RESID 748 (Q): N 118.741 118.741 118.027 0.714 RESID 748 (Q): HA 4.420 4.420 3.858 0.562 RESID 748 (Q): C 177.767 177.767 176.776 0.991 RESID 748 (Q): CA 57.871 57.871 58.655 -0.784 RESID 748 (Q): CB 28.673 28.673 28.588 0.085 RESID 748 (Q): H 7.925 7.925 8.222 -0.297 RESID 749 (C): N 111.312 111.312 115.775 -4.463 RESID 749 (C): HA 4.641 4.641 4.223 0.418 RESID 749 (C): C 173.010 173.010 175.158 -2.148 RESID 749 (C): CA 57.535 57.535 59.663 -2.128 RESID 749 (C): CB 29.179 29.179 29.526 -0.347 RESID 749 (C): H 7.178 7.178 7.435 -0.257 RESID 750 (H): N 120.386 120.386 118.947 1.439 RESID 750 (H): HA 4.368 4.368 4.412 -0.044 RESID 750 (H): C 171.815 171.815 173.887 -2.072 RESID 750 (H): CA 55.168 55.168 56.468 -1.300 RESID 750 (H): CB 29.306 29.306 30.254 -0.948 RESID 750 (H): H 7.540 7.540 7.508 0.032 RESID 751 (S): N 113.259 113.259 114.568 -1.309 RESID 751 (S): HA 3.812 3.812 4.320 -0.508 RESID 751 (S): C 176.644 176.644 175.983 0.661 RESID 751 (S): CA 58.040 58.040 57.428 0.612 RESID 751 (S): CB 62.954 62.954 64.264 -1.310 RESID 751 (S): H 8.397 8.397 8.441 -0.044 RESID 752 (L): N 127.166 127.166 128.250 -1.084 RESID 752 (L): HA 4.140 4.140 4.126 0.014 RESID 752 (L): C 177.462 177.462 178.093 -0.631 RESID 752 (L): CA 58.300 58.300 57.224 1.076 RESID 752 (L): CB 42.332 42.332 41.663 0.669 RESID 752 (L): H 8.580 8.580 8.480 0.100 RESID 753 (K): N 122.119 122.119 119.112 3.007 RESID 753 (K): HA 4.440 4.440 4.455 -0.015 RESID 753 (K): C 176.253 176.253 179.101 -2.848 RESID 753 (K): CA 57.229 57.229 58.799 -1.570 RESID 753 (K): CB 32.344 32.344 31.517 0.827 RESID 753 (K): H 8.322 8.322 7.504 0.818 RESID 754 (E): N 115.310 115.310 118.482 -3.172 RESID 754 (E): HA 4.137 4.137 3.957 0.180 RESID 754 (E): C 176.704 176.704 177.611 -0.907 RESID 754 (E): CA 58.489 58.489 58.900 -0.411 RESID 754 (E): CB 29.677 29.677 29.439 0.238 RESID 754 (E): H 7.197 7.197 7.931 -0.734 RESID 755 (S): N 113.390 113.390 113.602 -0.212 RESID 755 (S): HA 4.583 4.583 4.385 0.198 RESID 755 (S): C 171.185 171.185 175.265 -4.080 RESID 755 (S): CA 59.569 59.569 59.780 -0.211 RESID 755 (S): CB 66.435 66.435 64.112 2.323 RESID 755 (S): H 7.857 7.857 7.632 0.225 RESID 756 (F): N 121.328 121.328 123.003 -1.675 RESID 756 (F): HA 4.765 4.765 4.784 -0.019 RESID 756 (F): C 175.774 175.774 176.259 -0.485 RESID 756 (F): CA 56.871 56.871 57.228 -0.357 RESID 756 (F): CB 39.711 39.711 38.674 1.037 RESID 756 (F): H 8.409 8.409 8.410 -0.001 RESID 757 (K): N 121.656 121.656 124.654 -2.998 RESID 757 (K): HA 4.113 4.113 4.208 -0.095 RESID 757 (K): C 177.188 177.188 177.742 -0.554 RESID 757 (K): CA 59.736 59.736 59.411 0.325 RESID 757 (K): CB 32.356 32.356 32.341 0.015 RESID 757 (K): H 8.602 8.602 8.552 0.050 RESID 758 (Q): N 115.783 115.783 116.483 -0.700 RESID 758 (Q): HA 4.383 4.383 4.270 0.113 RESID 758 (Q): C 175.849 175.849 176.617 -0.768 RESID 758 (Q): CA 55.832 55.832 57.625 -1.793 RESID 758 (Q): CB 28.317 28.317 28.801 -0.484 RESID 758 (Q): H 9.139 9.139 8.524 0.615 RESID 759 (L): N 124.876 124.876 120.256 4.620 RESID 759 (L): HA 3.692 3.692 4.679 -0.987 RESID 759 (L): C 173.219 173.219 174.770 -1.551 RESID 759 (L): CA 52.448 52.448 54.346 -1.897 RESID 759 (L): CB 41.988 41.988 44.264 -2.276 RESID 759 (L): H 7.924 7.924 7.683 0.241 RESID 760 (D): N 119.263 119.263 118.688 0.575 RESID 760 (D): HA 4.567 4.567 4.745 -0.178 RESID 760 (D): C 173.570 173.570 174.434 -0.864 RESID 760 (D): CA 51.875 51.875 53.015 -1.140 RESID 760 (D): CB 39.029 39.029 41.864 -2.835 RESID 760 (D): H 6.564 6.564 8.756 -2.192 RESID 761 (T): N 117.311 117.311 114.707 2.604 RESID 761 (T): HA 4.701 4.701 4.294 0.407 RESID 761 (T): C 172.169 172.169 172.601 -0.432 RESID 761 (T): CA 60.491 60.491 60.466 0.025 RESID 761 (T): CB 69.358 69.358 69.453 -0.095 RESID 761 (T): H 7.699 7.699 7.516 0.183 RESID 762 (T): N 114.211 114.211 113.109 1.102 RESID 762 (T): HA 4.603 4.603 4.473 0.130 RESID 762 (T): C 175.647 175.647 172.874 2.773 RESID 762 (T): CA 60.899 60.899 60.068 0.831 RESID 762 (T): CB 70.981 70.981 71.612 -0.631 RESID 762 (T): H 7.300 7.300 7.957 -0.657 RESID 763 (L): N 117.640 117.640 120.563 -2.923 RESID 763 (L): HA 3.523 3.523 3.843 -0.320 RESID 763 (L): C 174.500 174.500 175.843 -1.343 RESID 763 (L): CA 54.155 54.155 55.154 -0.999 RESID 763 (L): CB 35.747 35.747 41.120 -5.373 RESID 763 (L): H 8.113 8.113 8.472 -0.359 RESID 764 (K): N 127.345 127.345 122.081 5.264 RESID 764 (K): HA 4.011 4.011 4.294 -0.283 RESID 764 (K): C 176.781 176.781 175.588 1.193 RESID 764 (K): CA 59.888 59.888 55.958 3.930 RESID 764 (K): CB 35.223 35.223 35.727 -0.505 RESID 764 (K): H 7.181 7.181 7.995 -0.814 RESID 765 (Y): N 115.756 115.756 119.214 -3.458 RESID 765 (Y): HA 5.521 5.521 5.075 0.446 RESID 765 (Y): C 172.106 172.106 173.210 -1.104 RESID 765 (Y): CA 52.621 52.621 55.345 -2.724 RESID 765 (Y): CB 40.518 40.518 38.797 1.721 RESID 765 (Y): H 7.877 7.877 8.137 -0.260 RESID 766 (P): HA 3.673 3.673 4.447 -0.774 RESID 766 (P): C 180.696 180.696 176.292 4.404 RESID 766 (P): CA 62.611 62.611 61.759 0.852 RESID 767 (Y): N 122.570 122.570 113.887 8.683 RESID 767 (Y): HA 3.817 3.817 4.006 -0.189 RESID 767 (Y): C 174.769 174.769 176.224 -1.455 RESID 767 (Y): CA 61.183 61.183 60.238 0.945 RESID 767 (Y): CB 37.467 37.467 37.988 -0.521 RESID 767 (Y): H 8.341 8.341 8.366 -0.025 RESID 768 (K): N 118.398 118.398 116.888 1.510 RESID 768 (K): HA 3.942 3.942 4.410 -0.468 RESID 768 (K): C 176.453 176.453 175.683 0.770 RESID 768 (K): CA 56.901 56.901 56.540 0.361 RESID 768 (K): CB 32.581 32.581 33.988 -1.407 RESID 768 (K): H 6.790 6.790 7.555 -0.765 RESID 769 (S): N 114.260 114.260 113.526 0.734 RESID 769 (S): HA 4.384 4.384 4.493 -0.109 RESID 769 (S): C 174.124 174.124 172.702 1.422 RESID 769 (S): CA 58.802 58.802 58.483 0.319 RESID 769 (S): CB 64.206 64.206 63.759 0.447 RESID 769 (S): H 7.769 7.769 7.572 0.197 RESID 770 (R): N 122.485 122.485 123.464 -0.979 RESID 770 (R): HA 4.378 4.378 4.635 -0.257 RESID 770 (R): C 175.139 175.139 175.704 -0.565 RESID 770 (R): CA 55.628 55.628 55.649 -0.021 RESID 770 (R): CB 30.935 30.935 31.053 -0.118 RESID 770 (R): H 8.109 8.109 8.292 -0.183 N HA C CA CB H RESID 661 (P): ----- 0.100 ----- ----- ----- ----- RESID 662 (P): ----- -0.096 0.545 -0.013 -0.183 ----- RESID 663 (S): -4.584 -0.329 1.013 0.648 0.201 -0.096 RESID 664 (R): -2.295 -0.297 -0.046 0.439 -0.913 -0.211 RESID 665 (E): 0.805 -0.044 -0.003 -0.034 -0.397 -0.125 RESID 666 (I): 2.451 -0.560 -1.294 0.225 -0.334 -0.449 RESID 667 (D): -3.475 0.033 0.068 -1.703 1.239 -0.772 RESID 668 (Y): 2.473 0.079 -1.018 -0.053 -1.220 0.105 RESID 669 (T): -2.672 0.567 -0.361 0.092 1.200 0.318 RESID 670 (A): -1.834 0.104 0.197 -0.792 0.065 0.037 RESID 671 (Y): -0.550 -0.197 2.773 1.578 -0.989 0.089 RESID 672 (P): ----- 0.219 -2.540 1.633 -0.756 ----- RESID 673 (W): -1.163 0.468 1.274 -3.978 5.813 -2.266 RESID 674 (F): 1.858 -0.342 0.475 3.568 -1.294 -0.116 RESID 675 (A): -0.319 -0.047 1.143 1.138 0.230 0.527 RESID 676 (G): ----- ----- 0.079 2.351 ----- ----- RESID 677 (N): 4.645 0.108 -0.379 0.188 -0.628 0.218 RESID 678 (M): -0.173 -0.399 -0.732 1.545 1.003 -0.982 RESID 679 (E): 4.575 -0.272 1.179 0.636 0.017 0.249 RESID 680 (R): 0.790 -0.644 -0.291 1.079 -0.067 0.501 RESID 681 (Q): -0.207 0.003 0.051 0.948 0.307 0.487 RESID 682 (Q): -1.427 -0.091 -0.493 -0.005 0.001 -1.070 RESID 683 (T): 0.601 -0.322 -1.018 0.471 0.049 -0.393 RESID 684 (D): 1.918 -0.206 -0.082 0.617 -0.672 0.197 RESID 685 (N): -2.479 -0.204 -0.586 0.427 -0.045 0.033 RESID 686 (L): -0.925 0.091 0.238 -0.249 0.759 -0.428 RESID 687 (L): -2.604 -0.188 -0.188 0.147 1.205 0.204 RESID 688 (K): -2.031 -0.291 -0.673 0.917 -0.413 -0.045 RESID 689 (S): -0.217 -0.245 0.700 -0.120 0.606 -0.186 RESID 690 (H): 0.432 -0.037 -0.492 0.246 1.282 -0.078 RESID 691 (A): -1.486 0.333 3.593 -0.953 1.787 0.364 RESID 692 (S): 0.825 -0.533 -0.077 2.041 -0.607 0.509 RESID 693 (G): 2.238 ----- 0.875 -0.540 ----- 0.905 RESID 694 (T): 4.171 0.262 -0.266 1.812 -2.163 0.814 RESID 695 (Y): 1.581 0.179 -1.129 0.268 2.229 -0.563 RESID 696 (L): 0.638 0.331 0.005 -1.271 0.850 0.855 RESID 697 (I): 1.251 0.366 -1.252 -0.413 -1.823 1.096 RESID 698 (R): -2.429 -0.115 -0.408 -0.806 -0.274 -0.120 RESID 699 (E): 1.426 0.985 1.145 -0.130 0.565 0.526 RESID 700 (R): 1.451 0.026 ----- ----- -1.797 1.098 RESID 701 (P): ----- -0.015 ----- 0.291 -0.895 ----- RESID 702 (A): -5.454 -0.044 -0.102 -0.051 0.028 -0.060 RESID 703 (E): -0.069 -0.156 -0.901 -0.233 0.154 -0.818 RESID 704 (A): -1.893 0.179 0.964 0.649 0.159 0.670 RESID 705 (E): 2.339 0.281 0.166 -1.390 -3.658 -0.371 RESID 706 (R): -2.350 -0.521 -0.714 2.149 -1.690 -0.500 RESID 707 (F): -4.138 1.196 0.538 -2.027 -1.024 0.294 RESID 708 (A): -3.074 0.472 1.337 0.027 -0.381 -0.097 RESID 709 (I): -3.036 -0.347 -0.199 0.892 -0.838 0.446 RESID 710 (S): 4.497 0.393 -0.517 1.075 0.331 0.235 RESID 711 (I): -4.634 0.168 -0.059 -1.475 0.520 0.318 RESID 712 (K): -0.230 -0.225 0.206 -0.490 -0.307 -0.209 RESID 713 (F): 3.963 0.129 0.734 1.264 -1.473 0.529 RESID 714 (N): 2.489 -0.237 -0.525 1.278 -1.291 -0.299 RESID 715 (D): 1.794 0.248 0.283 -0.716 0.201 -0.024 RESID 716 (E): 1.156 0.086 -1.415 -0.028 0.961 0.252 RESID 717 (V): -5.302 0.250 -0.828 -0.260 1.320 -0.165 RESID 718 (K): -1.083 -0.025 -0.314 -1.334 0.319 0.106 RESID 719 (H): 1.455 0.204 -0.216 0.131 2.101 0.473 RESID 720 (I): 0.685 0.159 1.182 0.192 3.253 0.542 RESID 721 (K): -1.810 -0.417 -0.783 2.136 1.291 0.420 RESID 722 (V): -0.214 0.080 -0.243 -0.353 -0.206 -0.207 RESID 723 (V): -0.696 -0.149 -0.252 1.026 0.646 0.061 RESID 724 (E): -2.285 0.182 0.501 -0.171 -0.012 0.263 RESID 725 (K): 1.612 -0.042 0.591 0.198 -0.412 -0.086 RESID 726 (D): 5.432 -0.035 -0.234 0.924 0.268 0.819 RESID 727 (N): 0.626 0.144 0.516 0.649 0.535 0.137 RESID 728 (W): 3.844 0.321 -0.236 1.541 1.345 0.527 RESID 729 (I): 1.022 0.885 1.126 -0.672 0.509 0.035 RESID 730 (H): -0.689 0.151 -0.496 0.921 0.689 0.942 RESID 731 (I): -2.295 0.530 -0.076 0.645 0.389 1.069 RESID 732 (T): 4.791 0.299 -0.552 -1.121 -1.771 0.692 RESID 733 (E): 5.591 -1.561 -0.301 3.173 -0.664 -0.143 RESID 734 (A): -4.406 -0.568 -1.008 0.444 -0.832 0.071 RESID 735 (K): 0.166 -0.316 -2.874 -0.202 -1.089 -0.745 RESID 736 (K): 3.778 0.224 0.026 0.645 0.443 0.023 RESID 737 (F): -1.407 0.287 -0.058 -0.367 0.425 -0.134 RESID 738 (D): -1.530 -0.227 -0.089 -0.773 -0.117 0.346 RESID 739 (S): -0.696 0.160 0.133 -0.064 2.449 0.056 RESID 740 (L): -1.841 -0.300 -0.696 -0.512 -1.279 0.301 RESID 741 (L): -3.099 -0.178 -0.926 -0.495 0.263 0.029 RESID 742 (E): -2.289 -0.150 -0.646 -0.639 0.985 -0.860 RESID 743 (L): 1.715 -0.593 -1.183 1.261 0.428 -0.440 RESID 744 (V): 0.955 -0.492 -0.794 1.145 0.672 -0.202 RESID 745 (E): -3.118 -0.092 0.361 -0.264 -0.561 -0.246 RESID 746 (Y): -0.495 -0.150 1.378 0.817 -0.196 -0.709 RESID 747 (Y): 1.057 0.708 -2.223 0.068 -0.831 -1.006 RESID 748 (Q): 0.714 0.562 0.991 -0.784 0.085 -0.297 RESID 749 (C): -4.463 0.418 -2.148 -2.128 -0.347 -0.257 RESID 750 (H): 1.439 -0.044 -2.072 -1.300 -0.948 0.032 RESID 751 (S): -1.309 -0.508 0.661 0.612 -1.310 -0.044 RESID 752 (L): -1.084 0.014 -0.631 1.076 0.669 0.100 RESID 753 (K): 3.007 -0.015 -2.848 -1.570 0.827 0.818 RESID 754 (E): -3.172 0.180 -0.907 -0.411 0.238 -0.734 RESID 755 (S): -0.212 0.198 -4.080 -0.211 2.323 0.225 RESID 756 (F): -1.675 -0.019 -0.485 -0.357 1.037 -0.001 RESID 757 (K): -2.998 -0.095 -0.554 0.325 0.015 0.050 RESID 758 (Q): -0.700 0.113 -0.768 -1.793 -0.484 0.615 RESID 759 (L): 4.620 -0.987 -1.551 -1.897 -2.276 0.241 RESID 760 (D): 0.575 -0.178 -0.864 -1.140 -2.835 -2.192 RESID 761 (T): 2.604 0.407 -0.432 0.025 -0.095 0.183 RESID 762 (T): 1.102 0.130 2.773 0.831 -0.631 -0.657 RESID 763 (L): -2.923 -0.320 -1.343 -0.999 -5.373 -0.359 RESID 764 (K): 5.264 -0.283 1.193 3.930 -0.505 -0.814 RESID 765 (Y): -3.458 0.446 -1.104 -2.724 1.721 -0.260 RESID 766 (P): ----- -0.774 4.404 0.852 ----- ----- RESID 767 (Y): 8.683 -0.189 -1.455 0.945 -0.521 -0.025 RESID 768 (K): 1.510 -0.468 0.770 0.361 -1.407 -0.765 RESID 769 (S): 0.734 -0.109 1.422 0.319 0.447 0.197 RESID 770 (R): -0.979 -0.257 -0.565 -0.021 -0.118 -0.183 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 105 Average Difference: -0.035 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 113 Average Difference: 0.011 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 108 Average Difference: 0.169 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 109 Average Difference: -0.116 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 107 Average Difference: 0.024 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 105 Average Difference: 0.006 +/- 0.572 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.453 0.112 RESID 660 (R): HA 4.630 4.630 4.172 0.458 RESID 660 (R): C 173.529 173.529 173.677 -0.148 RESID 660 (R): CA 53.869 53.869 55.924 -2.055 RESID 660 (R): CB 30.428 30.428 30.180 0.248 RESID 660 (R): H 8.295 8.295 8.578 -0.283 RESID 661 (P): HA 4.672 4.672 4.526 0.146 RESID 662 (P): HA 4.412 4.412 4.373 0.039 RESID 662 (P): C 177.096 177.096 177.767 -0.671 RESID 662 (P): CA 63.296 63.296 63.927 -0.631 RESID 662 (P): CB 32.022 32.022 32.004 0.018 RESID 663 (S): N 116.025 116.025 117.705 -1.680 RESID 663 (S): HA 4.374 4.374 4.070 0.304 RESID 663 (S): C 174.815 174.815 174.715 0.100 RESID 663 (S): CA 58.797 58.797 60.697 -1.900 RESID 663 (S): CB 64.024 64.024 62.712 1.312 RESID 663 (S): H 8.406 8.406 8.763 -0.357 RESID 664 (R): N 122.062 122.062 122.240 -0.178 RESID 664 (R): HA 4.379 4.379 4.302 0.077 RESID 664 (R): C 175.958 175.958 175.785 0.173 RESID 664 (R): CA 56.136 56.136 57.170 -1.034 RESID 664 (R): CB 30.712 30.712 31.064 -0.352 RESID 664 (R): H 8.371 8.371 7.942 0.429 RESID 665 (E): N 122.160 122.160 121.916 0.244 RESID 665 (E): HA 4.313 4.313 4.634 -0.321 RESID 665 (E): C 175.842 175.842 175.308 0.534 RESID 665 (E): CA 56.410 56.410 56.005 0.405 RESID 665 (E): CB 29.972 29.972 30.179 -0.207 RESID 665 (E): H 8.352 8.352 8.607 -0.255 RESID 666 (I): N 123.828 123.828 124.086 -0.258 RESID 666 (I): HA 3.840 3.840 4.349 -0.509 RESID 666 (I): C 174.373 174.373 175.196 -0.823 RESID 666 (I): CA 60.927 60.927 60.805 0.122 RESID 666 (I): CB 39.541 39.541 39.593 -0.052 RESID 666 (I): H 7.938 7.938 8.210 -0.272 RESID 667 (D): N 124.338 124.338 127.793 -3.455 RESID 667 (D): HA 4.619 4.619 4.779 -0.160 RESID 667 (D): C 177.006 177.006 176.547 0.459 RESID 667 (D): CA 52.052 52.052 52.932 -0.880 RESID 667 (D): CB 40.364 40.364 41.074 -0.710 RESID 667 (D): H 8.111 8.111 8.714 -0.603 RESID 668 (Y): N 125.199 125.199 124.343 0.856 RESID 668 (Y): HA 4.188 4.188 4.223 -0.035 RESID 668 (Y): C 175.947 175.947 176.967 -1.020 RESID 668 (Y): CA 60.683 60.683 60.156 0.527 RESID 668 (Y): CB 36.236 36.236 37.703 -1.467 RESID 668 (Y): H 8.495 8.495 8.627 -0.132 RESID 669 (T): N 108.617 108.617 110.102 -1.485 RESID 669 (T): HA 4.148 4.148 3.716 0.432 RESID 669 (T): C 175.184 175.184 175.065 0.119 RESID 669 (T): CA 65.022 65.022 64.528 0.494 RESID 669 (T): CB 69.280 69.280 68.153 1.127 RESID 669 (T): H 8.011 8.011 7.668 0.343 RESID 670 (A): N 121.275 121.275 123.660 -2.385 RESID 670 (A): HA 4.076 4.076 3.930 0.146 RESID 670 (A): C 177.815 177.815 177.577 0.238 RESID 670 (A): CA 52.556 52.556 53.309 -0.753 RESID 670 (A): CB 18.874 18.874 18.591 0.283 RESID 670 (A): H 7.411 7.411 7.156 0.255 RESID 671 (Y): N 117.883 117.883 117.826 0.057 RESID 671 (Y): HA 4.301 4.301 4.552 -0.251 RESID 671 (Y): C 176.698 176.698 173.696 3.002 RESID 671 (Y): CA 56.986 56.986 54.561 2.425 RESID 671 (Y): CB 36.815 36.815 37.581 -0.766 RESID 671 (Y): H 7.538 7.538 7.209 0.329 RESID 672 (P): HA 4.356 4.356 4.132 0.224 RESID 672 (P): C 173.452 173.452 176.094 -2.642 RESID 672 (P): CA 64.323 64.323 62.745 1.578 RESID 672 (P): CB 31.223 31.223 32.384 -1.161 RESID 673 (W): N 110.044 110.044 112.044 -2.000 RESID 673 (W): HA 4.792 4.792 4.153 0.639 RESID 673 (W): C 175.577 175.577 173.986 1.591 RESID 673 (W): CA 53.157 53.157 57.158 -4.001 RESID 673 (W): CB 32.373 32.373 25.980 6.393 RESID 673 (W): H 6.229 6.229 8.251 -2.022 RESID 674 (F): N 123.205 123.205 121.210 1.995 RESID 674 (F): HA 5.171 5.171 4.967 0.204 RESID 674 (F): C 174.832 174.832 174.287 0.545 RESID 674 (F): CA 59.872 59.872 56.407 3.465 RESID 674 (F): CB 40.208 40.208 40.643 -0.435 RESID 674 (F): H 7.625 7.625 7.620 0.005 RESID 675 (A): N 130.669 130.669 130.608 0.061 RESID 675 (A): HA 4.948 4.948 5.063 -0.115 RESID 675 (A): C 177.266 177.266 176.385 0.881 RESID 675 (A): CA 51.268 51.268 50.291 0.977 RESID 675 (A): CB 22.428 22.428 21.749 0.679 RESID 675 (A): H 9.097 9.097 8.316 0.781 RESID 676 (G): C 174.230 174.230 173.972 0.258 RESID 676 (G): CA 46.930 46.930 44.210 2.720 RESID 677 (N): N 124.910 124.910 120.321 4.589 RESID 677 (N): HA 4.894 4.894 5.057 -0.163 RESID 677 (N): C 174.597 174.597 174.958 -0.361 RESID 677 (N): CA 52.942 52.942 52.788 0.155 RESID 677 (N): CB 36.959 36.959 37.715 -0.756 RESID 677 (N): H 8.682 8.682 8.604 0.078 RESID 678 (M): N 122.347 122.347 123.846 -1.499 RESID 678 (M): HA 4.115 4.115 4.615 -0.500 RESID 678 (M): C 175.451 175.451 175.030 0.421 RESID 678 (M): CA 56.675 56.675 54.923 1.752 RESID 678 (M): CB 35.208 35.208 34.840 0.368 RESID 678 (M): H 7.006 7.006 7.827 -0.821 RESID 679 (E): N 124.989 124.989 118.283 6.706 RESID 679 (E): HA 4.291 4.291 4.602 -0.311 RESID 679 (E): C 178.232 178.232 177.316 0.916 RESID 679 (E): CA 56.127 56.127 55.211 0.916 RESID 679 (E): CB 30.932 30.932 31.017 -0.085 RESID 679 (E): H 8.761 8.761 8.573 0.188 RESID 680 (R): N 125.521 125.521 122.423 3.098 RESID 680 (R): HA 3.336 3.336 3.950 -0.614 RESID 680 (R): C 177.707 177.707 178.111 -0.404 RESID 680 (R): CA 61.044 61.044 60.612 0.432 RESID 680 (R): CB 30.057 30.057 30.193 -0.136 RESID 680 (R): H 9.406 9.406 8.845 0.561 RESID 681 (Q): N 117.320 117.320 118.339 -1.019 RESID 681 (Q): HA 4.065 4.065 4.082 -0.017 RESID 681 (Q): C 178.317 178.317 178.359 -0.042 RESID 681 (Q): CA 59.751 59.751 58.926 0.825 RESID 681 (Q): CB 27.784 27.784 28.203 -0.419 RESID 681 (Q): H 9.048 9.048 8.686 0.362 RESID 682 (Q): N 117.909 117.909 119.265 -1.356 RESID 682 (Q): HA 4.121 4.121 4.149 -0.029 RESID 682 (Q): C 178.190 178.190 178.648 -0.458 RESID 682 (Q): CA 58.743 58.743 59.014 -0.271 RESID 682 (Q): CB 28.315 28.315 28.147 0.168 RESID 682 (Q): H 7.182 7.182 8.295 -1.113 RESID 683 (T): N 117.007 117.007 116.098 0.909 RESID 683 (T): HA 3.681 3.681 3.977 -0.296 RESID 683 (T): C 175.786 175.786 176.675 -0.889 RESID 683 (T): CA 67.702 67.702 66.998 0.704 RESID 683 (T): CB 68.000 68.000 67.914 0.086 RESID 683 (T): H 7.903 7.903 7.880 0.023 RESID 684 (D): N 122.824 122.824 121.016 1.808 RESID 684 (D): HA 4.280 4.280 4.437 -0.157 RESID 684 (D): C 178.269 178.269 178.259 0.010 RESID 684 (D): CA 58.136 58.136 57.340 0.797 RESID 684 (D): CB 40.178 40.178 41.091 -0.913 RESID 684 (D): H 8.430 8.430 8.069 0.361 RESID 685 (N): N 115.634 115.634 117.432 -1.798 RESID 685 (N): HA 4.359 4.359 4.593 -0.234 RESID 685 (N): C 177.065 177.065 177.897 -0.832 RESID 685 (N): CA 55.911 55.911 55.611 0.300 RESID 685 (N): CB 38.506 38.506 38.966 -0.460 RESID 685 (N): H 7.647 7.647 8.015 -0.368 RESID 686 (L): N 120.594 120.594 121.947 -1.353 RESID 686 (L): HA 4.229 4.229 4.158 0.071 RESID 686 (L): C 179.502 179.502 178.605 0.897 RESID 686 (L): CA 57.980 57.980 58.456 -0.476 RESID 686 (L): CB 43.103 43.103 42.535 0.568 RESID 686 (L): H 8.093 8.093 8.437 -0.344 RESID 687 (L): N 115.149 115.149 117.163 -2.014 RESID 687 (L): HA 4.082 4.082 4.286 -0.204 RESID 687 (L): C 178.910 178.910 178.975 -0.065 RESID 687 (L): CA 56.917 56.917 56.619 0.298 RESID 687 (L): CB 42.898 42.898 41.142 1.756 RESID 687 (L): H 8.386 8.386 8.321 0.065 RESID 688 (K): N 118.086 118.086 120.312 -2.226 RESID 688 (K): HA 3.738 3.738 3.942 -0.204 RESID 688 (K): C 177.312 177.312 178.570 -1.258 RESID 688 (K): CA 60.509 60.509 60.098 0.411 RESID 688 (K): CB 32.090 32.090 32.113 -0.023 RESID 688 (K): H 7.752 7.752 7.764 -0.012 RESID 689 (S): N 111.134 111.134 111.900 -0.766 RESID 689 (S): HA 4.460 4.460 4.299 0.161 RESID 689 (S): C 174.501 174.501 175.306 -0.805 RESID 689 (S): CA 58.559 58.559 59.241 -0.682 RESID 689 (S): CB 63.528 63.528 63.333 0.195 RESID 689 (S): H 7.629 7.629 7.836 -0.207 RESID 690 (H): N 120.218 120.218 120.464 -0.246 RESID 690 (H): HA 4.656 4.656 4.437 0.219 RESID 690 (H): C 173.855 173.855 174.730 -0.875 RESID 690 (H): CA 56.219 56.219 57.314 -1.095 RESID 690 (H): CB 31.924 31.924 30.629 1.295 RESID 690 (H): H 7.701 7.701 7.358 0.343 RESID 691 (A): N 120.317 120.317 123.166 -2.849 RESID 691 (A): HA 4.331 4.331 4.470 -0.139 RESID 691 (A): C 179.494 179.494 178.058 1.436 RESID 691 (A): CA 51.850 51.850 51.707 0.143 RESID 691 (A): CB 20.045 20.045 20.246 -0.201 RESID 691 (A): H 8.453 8.453 8.526 -0.073 RESID 692 (S): N 117.274 117.274 115.923 1.351 RESID 692 (S): HA 4.089 4.089 4.603 -0.514 RESID 692 (S): C 175.336 175.336 174.340 0.996 RESID 692 (S): CA 60.531 60.531 58.254 2.277 RESID 692 (S): CB 63.308 63.308 61.727 1.581 RESID 692 (S): H 8.997 8.997 8.593 0.404 RESID 693 (G): N 113.573 113.573 108.820 4.753 RESID 693 (G): C 174.808 174.808 172.914 1.894 RESID 693 (G): CA 44.859 44.859 45.514 -0.655 RESID 693 (G): H 9.926 9.926 7.922 2.004 RESID 694 (T): N 121.076 121.076 118.648 2.428 RESID 694 (T): HA 5.962 5.962 5.854 0.108 RESID 694 (T): C 173.297 173.297 173.539 -0.242 RESID 694 (T): CA 63.612 63.612 60.533 3.079 RESID 694 (T): CB 68.317 68.317 70.490 -2.173 RESID 694 (T): H 8.291 8.291 7.595 0.696 RESID 695 (Y): N 123.616 123.616 123.267 0.349 RESID 695 (Y): HA 6.041 6.041 5.770 0.271 RESID 695 (Y): C 171.831 171.831 173.135 -1.304 RESID 695 (Y): CA 55.305 55.305 54.769 0.536 RESID 695 (Y): CB 44.359 44.359 41.854 2.505 RESID 695 (Y): H 8.805 8.805 8.505 0.300 RESID 696 (L): N 115.449 115.449 115.804 -0.355 RESID 696 (L): HA 5.159 5.159 5.167 -0.008 RESID 696 (L): C 174.331 174.331 174.527 -0.196 RESID 696 (L): CA 53.857 53.857 54.946 -1.089 RESID 696 (L): CB 46.893 46.893 45.846 1.047 RESID 696 (L): H 9.105 9.105 8.620 0.485 RESID 697 (I): N 121.911 121.911 121.412 0.499 RESID 697 (I): HA 5.419 5.419 5.095 0.324 RESID 697 (I): C 173.476 173.476 174.784 -1.308 RESID 697 (I): CA 59.925 59.925 60.162 -0.237 RESID 697 (I): CB 38.929 38.929 40.638 -1.709 RESID 697 (I): H 9.313 9.313 8.073 1.240 RESID 698 (R): N 122.878 122.878 124.510 -1.632 RESID 698 (R): HA 5.292 5.292 5.115 0.177 RESID 698 (R): C 174.308 174.308 174.524 -0.216 RESID 698 (R): CA 51.744 51.744 52.969 -1.225 RESID 698 (R): CB 33.517 33.517 34.102 -0.585 RESID 698 (R): H 9.185 9.185 9.324 -0.139 RESID 699 (E): N 122.405 122.405 120.942 1.463 RESID 699 (E): HA 4.897 4.897 4.829 0.068 RESID 699 (E): C 176.242 176.242 175.121 1.121 RESID 699 (E): CA 55.526 55.526 55.203 0.323 RESID 699 (E): CB 32.133 32.133 33.061 -0.928 RESID 699 (E): H 8.634 8.634 8.249 0.385 RESID 700 (R): N 125.045 125.045 123.607 1.438 RESID 700 (R): HA 4.694 4.694 4.749 -0.055 RESID 700 (R): CB 31.573 31.573 33.857 -2.284 RESID 700 (R): H 8.639 8.639 8.230 0.409 RESID 701 (P): HA 4.414 4.414 4.471 -0.057 RESID 701 (P): CA 63.411 63.411 63.248 0.163 RESID 701 (P): CB 30.498 30.498 31.162 -0.664 RESID 702 (A): N 122.925 122.925 126.813 -3.888 RESID 702 (A): HA 4.322 4.322 4.628 -0.306 RESID 702 (A): C 176.610 176.610 176.056 0.554 RESID 702 (A): CA 51.802 51.802 51.145 0.657 RESID 702 (A): CB 20.391 20.391 21.355 -0.964 RESID 702 (A): H 7.888 7.888 7.869 0.019 RESID 703 (E): N 118.799 118.799 120.251 -1.452 RESID 703 (E): HA 4.237 4.237 4.246 -0.009 RESID 703 (E): C 176.717 176.717 177.959 -1.242 RESID 703 (E): CA 56.901 56.901 57.530 -0.629 RESID 703 (E): CB 30.086 30.086 29.590 0.496 RESID 703 (E): H 7.947 7.947 8.855 -0.908 RESID 704 (A): N 120.631 120.631 121.848 -1.217 RESID 704 (A): HA 4.415 4.415 4.273 0.142 RESID 704 (A): C 178.411 178.411 177.074 1.337 RESID 704 (A): CA 54.208 54.208 53.501 0.707 RESID 704 (A): CB 19.243 19.243 19.213 0.030 RESID 704 (A): H 8.643 8.643 8.061 0.582 RESID 705 (E): N 119.341 119.341 117.301 2.040 RESID 705 (E): HA 4.856 4.856 4.989 -0.133 RESID 705 (E): C 176.013 176.013 176.023 -0.010 RESID 705 (E): CA 54.858 54.858 56.106 -1.248 RESID 705 (E): CB 26.834 26.834 30.490 -3.656 RESID 705 (E): H 7.635 7.635 8.104 -0.469 RESID 706 (R): N 120.355 120.355 119.859 0.496 RESID 706 (R): HA 3.965 3.965 4.415 -0.450 RESID 706 (R): C 175.117 175.117 175.251 -0.134 RESID 706 (R): CA 58.155 58.155 55.813 2.341 RESID 706 (R): CB 31.691 31.691 33.111 -1.420 RESID 706 (R): H 7.971 7.971 8.353 -0.382 RESID 707 (F): N 112.251 112.251 116.442 -4.191 RESID 707 (F): HA 5.905 5.905 4.803 1.102 RESID 707 (F): C 173.875 173.875 173.405 0.470 RESID 707 (F): CA 54.809 54.809 56.775 -1.966 RESID 707 (F): CB 43.075 43.075 43.633 -0.558 RESID 707 (F): H 7.857 7.857 7.373 0.484 RESID 708 (A): N 118.730 118.730 122.822 -4.092 RESID 708 (A): HA 5.454 5.454 5.003 0.451 RESID 708 (A): C 176.479 176.479 175.400 1.079 RESID 708 (A): CA 50.842 50.842 50.390 0.452 RESID 708 (A): CB 21.718 21.718 21.674 0.044 RESID 708 (A): H 9.205 9.205 9.417 -0.212 RESID 709 (I): N 120.037 120.037 124.013 -3.976 RESID 709 (I): HA 4.746 4.746 4.838 -0.092 RESID 709 (I): C 175.120 175.120 175.428 -0.308 RESID 709 (I): CA 60.723 60.723 60.259 0.464 RESID 709 (I): CB 40.300 40.300 40.254 0.046 RESID 709 (I): H 9.262 9.262 8.349 0.913 RESID 710 (S): N 125.087 125.087 121.552 3.535 RESID 710 (S): HA 5.468 5.468 5.239 0.229 RESID 710 (S): C 172.060 172.060 172.686 -0.626 RESID 710 (S): CA 57.761 57.761 57.343 0.418 RESID 710 (S): CB 65.210 65.210 65.902 -0.692 RESID 710 (S): H 9.205 9.205 8.975 0.230 RESID 711 (I): N 121.753 121.753 123.669 -1.916 RESID 711 (I): HA 5.195 5.195 5.189 0.006 RESID 711 (I): C 173.070 173.070 173.270 -0.200 RESID 711 (I): CA 57.755 57.755 59.525 -1.770 RESID 711 (I): CB 43.357 43.357 42.946 0.411 RESID 711 (I): H 8.989 8.989 8.487 0.502 RESID 712 (K): N 128.758 128.758 128.732 0.026 RESID 712 (K): HA 4.787 4.787 4.852 -0.065 RESID 712 (K): C 174.899 174.899 174.975 -0.076 RESID 712 (K): CA 54.367 54.367 55.080 -0.713 RESID 712 (K): CB 33.358 33.358 33.449 -0.091 RESID 712 (K): H 8.894 8.894 8.452 0.442 RESID 713 (F): N 130.369 130.369 127.467 2.902 RESID 713 (F): HA 4.947 4.947 5.039 -0.092 RESID 713 (F): C 174.238 174.238 174.613 -0.375 RESID 713 (F): CA 58.165 58.165 56.419 1.746 RESID 713 (F): CB 41.804 41.804 42.859 -1.055 RESID 713 (F): H 9.464 9.464 9.030 0.434 RESID 714 (N): N 125.719 125.719 125.168 0.551 RESID 714 (N): HA 3.941 3.941 4.042 -0.101 RESID 714 (N): C 174.003 174.003 173.929 0.074 RESID 714 (N): CA 55.230 55.230 54.064 1.166 RESID 714 (N): CB 36.140 36.140 37.276 -1.136 RESID 714 (N): H 8.411 8.411 8.309 0.102 RESID 715 (D): N 117.904 117.904 112.379 5.525 RESID 715 (D): HA 4.621 4.621 4.172 0.449 RESID 715 (D): C 174.858 174.858 174.706 0.152 RESID 715 (D): CA 55.182 55.182 55.835 -0.653 RESID 715 (D): CB 40.886 40.886 39.929 0.957 RESID 715 (D): H 8.542 8.542 8.596 -0.054 RESID 716 (E): N 118.707 118.707 117.432 1.275 RESID 716 (E): HA 4.710 4.710 4.585 0.125 RESID 716 (E): C 173.755 173.755 174.920 -1.165 RESID 716 (E): CA 55.047 55.047 55.180 -0.133 RESID 716 (E): CB 34.286 34.286 33.066 1.220 RESID 716 (E): H 7.889 7.889 7.685 0.204 RESID 717 (V): N 120.720 120.720 126.165 -5.445 RESID 717 (V): HA 4.430 4.430 4.212 0.218 RESID 717 (V): C 175.071 175.071 176.255 -1.184 RESID 717 (V): CA 62.139 62.139 62.925 -0.786 RESID 717 (V): CB 32.071 32.071 31.758 0.313 RESID 717 (V): H 8.536 8.536 8.589 -0.053 RESID 718 (K): N 126.403 126.403 126.407 -0.004 RESID 718 (K): HA 4.555 4.555 4.682 -0.127 RESID 718 (K): C 174.578 174.578 174.797 -0.219 RESID 718 (K): CA 53.117 53.117 53.654 -0.537 RESID 718 (K): CB 34.906 34.906 35.774 -0.868 RESID 718 (K): H 8.879 8.879 9.027 -0.148 RESID 719 (H): N 118.939 118.939 118.536 0.403 RESID 719 (H): HA 5.510 5.510 5.479 0.031 RESID 719 (H): C 174.482 174.482 174.975 -0.493 RESID 719 (H): CA 55.418 55.418 55.398 0.020 RESID 719 (H): CB 35.249 35.249 32.838 2.411 RESID 719 (H): H 8.846 8.846 8.417 0.429 RESID 720 (I): N 124.690 124.690 124.687 0.003 RESID 720 (I): HA 4.508 4.508 4.347 0.161 RESID 720 (I): C 176.221 176.221 175.078 1.143 RESID 720 (I): CA 60.283 60.283 60.287 -0.004 RESID 720 (I): CB 43.022 43.022 38.764 4.258 RESID 720 (I): H 9.704 9.704 9.155 0.549 RESID 721 (K): N 126.432 126.432 128.152 -1.720 RESID 721 (K): HA 4.135 4.135 4.325 -0.190 RESID 721 (K): C 174.783 174.783 175.625 -0.842 RESID 721 (K): CA 58.478 58.478 56.599 1.879 RESID 721 (K): CB 33.853 33.853 32.816 1.037 RESID 721 (K): H 9.100 9.100 8.623 0.477 RESID 722 (V): N 123.306 123.306 123.059 0.247 RESID 722 (V): HA 4.258 4.258 4.389 -0.131 RESID 722 (V): C 174.284 174.284 174.755 -0.471 RESID 722 (V): CA 61.293 61.293 60.897 0.397 RESID 722 (V): CB 32.546 32.546 32.589 -0.043 RESID 722 (V): H 8.441 8.441 8.148 0.293 RESID 723 (V): N 126.508 126.508 126.937 -0.429 RESID 723 (V): HA 4.282 4.282 4.815 -0.533 RESID 723 (V): C 174.127 174.127 174.669 -0.542 RESID 723 (V): CA 61.600 61.600 60.392 1.208 RESID 723 (V): CB 33.717 33.717 33.793 -0.076 RESID 723 (V): H 8.462 8.462 8.067 0.395 RESID 724 (E): N 126.016 126.016 128.923 -2.907 RESID 724 (E): HA 5.226 5.226 4.716 0.510 RESID 724 (E): C 175.409 175.409 175.153 0.256 RESID 724 (E): CA 54.751 54.751 55.389 -0.638 RESID 724 (E): CB 32.457 32.457 31.228 1.229 RESID 724 (E): H 8.619 8.619 8.079 0.540 RESID 725 (K): N 125.813 125.813 125.672 0.141 RESID 725 (K): HA 4.497 4.497 4.594 -0.097 RESID 725 (K): C 175.635 175.635 175.800 -0.165 RESID 725 (K): CA 56.423 56.423 55.168 1.255 RESID 725 (K): CB 35.298 35.298 35.793 -0.495 RESID 725 (K): H 8.740 8.740 8.805 -0.065 RESID 726 (D): N 126.958 126.958 122.140 4.818 RESID 726 (D): HA 4.231 4.231 4.298 -0.067 RESID 726 (D): C 174.341 174.341 175.375 -1.034 RESID 726 (D): CA 56.253 56.253 55.381 0.872 RESID 726 (D): CB 39.499 39.499 39.942 -0.443 RESID 726 (D): H 9.499 9.499 8.935 0.564 RESID 727 (N): N 110.214 110.214 113.027 -2.813 RESID 727 (N): HA 4.265 4.265 4.129 0.136 RESID 727 (N): C 173.779 173.779 173.329 0.450 RESID 727 (N): CA 54.689 54.689 54.556 0.133 RESID 727 (N): CB 37.488 37.488 37.659 -0.171 RESID 727 (N): H 8.348 8.348 8.521 -0.173 RESID 728 (W): N 119.007 119.007 116.031 2.976 RESID 728 (W): HA 5.390 5.390 4.862 0.528 RESID 728 (W): C 174.779 174.779 174.948 -0.169 RESID 728 (W): CA 56.826 56.826 55.703 1.123 RESID 728 (W): CB 33.555 33.555 32.121 1.433 RESID 728 (W): H 8.063 8.063 7.516 0.547 RESID 729 (I): N 122.016 122.016 121.928 0.088 RESID 729 (I): HA 5.600 5.600 4.329 1.271 RESID 729 (I): C 175.184 175.184 173.994 1.190 RESID 729 (I): CA 58.854 58.854 60.489 -1.635 RESID 729 (I): CB 41.596 41.596 39.867 1.729 RESID 729 (I): H 9.378 9.378 9.088 0.290 RESID 730 (H): N 121.306 121.306 123.511 -2.205 RESID 730 (H): HA 5.218 5.218 5.236 -0.018 RESID 730 (H): C 173.714 173.714 174.025 -0.311 RESID 730 (H): CA 56.642 56.642 55.456 1.186 RESID 730 (H): CB 32.505 32.505 31.952 0.553 RESID 730 (H): H 9.048 9.048 8.043 1.005 RESID 731 (I): N 112.643 112.643 116.579 -3.936 RESID 731 (I): HA 4.937 4.937 4.736 0.201 RESID 731 (I): C 175.442 175.442 176.267 -0.825 RESID 731 (I): CA 62.678 62.678 61.550 1.128 RESID 731 (I): CB 39.406 39.406 39.876 -0.470 RESID 731 (I): H 9.499 9.499 8.860 0.639 RESID 732 (T): N 115.752 115.752 111.028 4.724 RESID 732 (T): HA 4.812 4.812 4.393 0.419 RESID 732 (T): C 173.575 173.575 175.669 -2.094 RESID 732 (T): CA 58.650 58.650 61.172 -2.522 RESID 732 (T): CB 70.177 70.177 69.408 0.769 RESID 732 (T): H 8.364 8.364 7.919 0.445 RESID 733 (E): N 124.910 124.910 118.609 6.301 RESID 733 (E): HA 2.973 2.973 3.677 -0.704 RESID 733 (E): C 175.609 175.609 175.196 0.413 RESID 733 (E): CA 58.662 58.662 57.792 0.870 RESID 733 (E): CB 28.963 28.963 28.362 0.601 RESID 733 (E): H 8.754 8.754 8.793 -0.039 RESID 734 (A): N 117.847 117.847 118.564 -0.717 RESID 734 (A): HA 3.940 3.940 4.246 -0.306 RESID 734 (A): C 177.033 177.033 176.680 0.353 RESID 734 (A): CA 53.174 53.174 52.593 0.581 RESID 734 (A): CB 19.493 19.493 20.361 -0.868 RESID 734 (A): H 7.538 7.538 7.686 -0.148 RESID 735 (K): N 119.518 119.518 122.154 -2.636 RESID 735 (K): HA 4.111 4.111 3.879 0.232 RESID 735 (K): C 171.953 171.953 174.994 -3.041 RESID 735 (K): CA 54.699 54.699 55.240 -0.541 RESID 735 (K): CB 33.285 33.285 31.377 1.908 RESID 735 (K): H 7.326 7.326 7.549 -0.223 RESID 736 (K): N 123.200 123.200 123.299 -0.099 RESID 736 (K): HA 4.731 4.731 4.194 0.537 RESID 736 (K): C 175.123 175.123 175.711 -0.588 RESID 736 (K): CA 55.110 55.110 56.236 -1.127 RESID 736 (K): CB 34.970 34.970 32.510 2.460 RESID 736 (K): H 7.893 7.893 7.602 0.291 RESID 737 (F): N 117.916 117.916 125.292 -7.376 RESID 737 (F): HA 4.994 4.994 4.650 0.344 RESID 737 (F): C 175.595 175.595 176.161 -0.566 RESID 737 (F): CA 56.941 56.941 57.002 -0.061 RESID 737 (F): CB 43.413 43.413 41.847 1.565 RESID 737 (F): H 9.121 9.121 9.168 -0.047 RESID 738 (D): N 119.341 119.341 120.826 -1.485 RESID 738 (D): HA 4.749 4.749 5.089 -0.340 RESID 738 (D): C 176.035 176.035 176.426 -0.391 RESID 738 (D): CA 55.712 55.712 56.084 -0.372 RESID 738 (D): CB 41.709 41.709 41.948 -0.239 RESID 738 (D): H 9.377 9.377 8.952 0.425 RESID 739 (S): N 108.518 108.518 110.010 -1.492 RESID 739 (S): HA 4.694 4.694 4.765 -0.071 RESID 739 (S): C 173.791 173.791 174.273 -0.482 RESID 739 (S): CA 57.049 57.049 57.579 -0.530 RESID 739 (S): CB 66.839 66.839 65.170 1.669 RESID 739 (S): H 7.447 7.447 7.676 -0.229 RESID 740 (L): N 122.626 122.626 124.861 -2.235 RESID 740 (L): HA 3.811 3.811 4.307 -0.496 RESID 740 (L): C 177.172 177.172 177.586 -0.414 RESID 740 (L): CA 57.469 57.469 57.727 -0.258 RESID 740 (L): CB 40.819 40.819 42.162 -1.343 RESID 740 (L): H 8.969 8.969 8.865 0.104 RESID 741 (L): N 116.575 116.575 119.473 -2.898 RESID 741 (L): HA 3.837 3.837 4.010 -0.173 RESID 741 (L): C 177.492 177.492 178.910 -1.418 RESID 741 (L): CA 58.264 58.264 58.768 -0.504 RESID 741 (L): CB 41.929 41.929 40.547 1.382 RESID 741 (L): H 7.770 7.770 7.863 -0.093 RESID 742 (E): N 116.865 116.865 118.966 -2.101 RESID 742 (E): HA 3.918 3.918 3.942 -0.024 RESID 742 (E): C 178.252 178.252 178.925 -0.673 RESID 742 (E): CA 59.391 59.391 59.373 0.018 RESID 742 (E): CB 30.459 30.459 29.123 1.336 RESID 742 (E): H 7.585 7.585 7.885 -0.300 RESID 743 (L): N 122.164 122.164 119.731 2.433 RESID 743 (L): HA 2.028 2.028 2.669 -0.641 RESID 743 (L): C 177.335 177.335 178.408 -1.073 RESID 743 (L): CA 58.771 58.771 57.234 1.537 RESID 743 (L): CB 41.827 41.827 41.912 -0.085 RESID 743 (L): H 7.109 7.109 7.029 0.080 RESID 744 (V): N 119.760 119.760 118.975 0.785 RESID 744 (V): HA 2.853 2.853 3.524 -0.671 RESID 744 (V): C 177.675 177.675 178.342 -0.667 RESID 744 (V): CA 67.113 67.113 66.578 0.535 RESID 744 (V): CB 31.111 31.111 30.691 0.420 RESID 744 (V): H 8.113 8.113 8.453 -0.340 RESID 745 (E): N 116.227 116.227 119.555 -3.328 RESID 745 (E): HA 3.762 3.762 3.798 -0.036 RESID 745 (E): C 179.530 179.530 179.054 0.476 RESID 745 (E): CA 59.438 59.438 59.786 -0.348 RESID 745 (E): CB 29.152 29.152 29.276 -0.124 RESID 745 (E): H 8.182 8.182 8.466 -0.284 RESID 746 (Y): N 120.102 120.102 120.696 -0.594 RESID 746 (Y): HA 4.147 4.147 4.010 0.137 RESID 746 (Y): C 179.970 179.970 178.015 1.955 RESID 746 (Y): CA 62.730 62.730 62.019 0.711 RESID 746 (Y): CB 38.888 38.888 38.461 0.427 RESID 746 (Y): H 7.795 7.795 7.563 0.232 RESID 747 (Y): N 118.508 118.508 117.887 0.621 RESID 747 (Y): HA 5.101 5.101 4.649 0.452 RESID 747 (Y): C 175.885 175.885 178.501 -2.616 RESID 747 (Y): CA 61.177 61.177 59.413 1.764 RESID 747 (Y): CB 37.043 37.043 37.885 -0.842 RESID 747 (Y): H 7.798 7.798 7.821 -0.023 RESID 748 (Q): N 118.741 118.741 118.853 -0.112 RESID 748 (Q): HA 4.420 4.420 3.743 0.677 RESID 748 (Q): C 177.767 177.767 176.694 1.073 RESID 748 (Q): CA 57.871 57.871 58.804 -0.933 RESID 748 (Q): CB 28.673 28.673 28.485 0.188 RESID 748 (Q): H 7.925 7.925 8.196 -0.271 RESID 749 (C): N 111.312 111.312 113.553 -2.241 RESID 749 (C): HA 4.641 4.641 4.276 0.365 RESID 749 (C): C 173.010 173.010 174.778 -1.768 RESID 749 (C): CA 57.535 57.535 58.032 -0.497 RESID 749 (C): CB 29.179 29.179 29.268 -0.089 RESID 749 (C): H 7.178 7.178 7.229 -0.051 RESID 750 (H): N 120.386 120.386 119.054 1.332 RESID 750 (H): HA 4.368 4.368 4.553 -0.185 RESID 750 (H): C 171.815 171.815 174.184 -2.369 RESID 750 (H): CA 55.168 55.168 54.792 0.376 RESID 750 (H): CB 29.306 29.306 30.811 -1.506 RESID 750 (H): H 7.540 7.540 7.864 -0.324 RESID 751 (S): N 113.259 113.259 116.226 -2.967 RESID 751 (S): HA 3.812 3.812 4.370 -0.558 RESID 751 (S): C 176.644 176.644 175.874 0.770 RESID 751 (S): CA 58.040 58.040 58.378 -0.338 RESID 751 (S): CB 62.954 62.954 63.889 -0.935 RESID 751 (S): H 8.397 8.397 8.730 -0.333 RESID 752 (L): N 127.166 127.166 126.366 0.800 RESID 752 (L): HA 4.140 4.140 4.160 -0.020 RESID 752 (L): C 177.462 177.462 177.631 -0.169 RESID 752 (L): CA 58.300 58.300 56.108 2.192 RESID 752 (L): CB 42.332 42.332 41.075 1.257 RESID 752 (L): H 8.580 8.580 8.331 0.249 RESID 753 (K): N 122.119 122.119 119.281 2.838 RESID 753 (K): HA 4.440 4.440 4.484 -0.044 RESID 753 (K): C 176.253 176.253 178.674 -2.421 RESID 753 (K): CA 57.229 57.229 58.611 -1.381 RESID 753 (K): CB 32.344 32.344 31.843 0.501 RESID 753 (K): H 8.322 8.322 7.609 0.713 RESID 754 (E): N 115.310 115.310 119.312 -4.002 RESID 754 (E): HA 4.137 4.137 4.061 0.076 RESID 754 (E): C 176.704 176.704 177.806 -1.102 RESID 754 (E): CA 58.489 58.489 58.715 -0.226 RESID 754 (E): CB 29.677 29.677 29.360 0.317 RESID 754 (E): H 7.197 7.197 7.884 -0.687 RESID 755 (S): N 113.390 113.390 114.083 -0.693 RESID 755 (S): HA 4.583 4.583 4.291 0.292 RESID 755 (S): C 171.185 171.185 174.530 -3.345 RESID 755 (S): CA 59.569 59.569 59.929 -0.360 RESID 755 (S): CB 66.435 66.435 64.001 2.434 RESID 755 (S): H 7.857 7.857 7.726 0.131 RESID 756 (F): N 121.328 121.328 121.089 0.239 RESID 756 (F): HA 4.765 4.765 4.791 -0.026 RESID 756 (F): C 175.774 175.774 175.493 0.281 RESID 756 (F): CA 56.871 56.871 55.925 0.945 RESID 756 (F): CB 39.711 39.711 38.436 1.275 RESID 756 (F): H 8.409 8.409 8.176 0.233 RESID 757 (K): N 121.656 121.656 125.273 -3.617 RESID 757 (K): HA 4.113 4.113 4.150 -0.037 RESID 757 (K): C 177.188 177.188 177.530 -0.342 RESID 757 (K): CA 59.736 59.736 59.102 0.634 RESID 757 (K): CB 32.356 32.356 32.122 0.234 RESID 757 (K): H 8.602 8.602 8.755 -0.153 RESID 758 (Q): N 115.783 115.783 118.051 -2.268 RESID 758 (Q): HA 4.383 4.383 4.239 0.144 RESID 758 (Q): C 175.849 175.849 176.108 -0.259 RESID 758 (Q): CA 55.832 55.832 57.095 -1.263 RESID 758 (Q): CB 28.317 28.317 28.930 -0.613 RESID 758 (Q): H 9.139 9.139 8.327 0.812 RESID 759 (L): N 124.876 124.876 119.287 5.589 RESID 759 (L): HA 3.692 3.692 4.542 -0.850 RESID 759 (L): C 173.219 173.219 175.775 -2.556 RESID 759 (L): CA 52.448 52.448 54.438 -1.990 RESID 759 (L): CB 41.988 41.988 43.201 -1.213 RESID 759 (L): H 7.924 7.924 7.745 0.179 RESID 760 (D): N 119.263 119.263 117.054 2.209 RESID 760 (D): HA 4.567 4.567 4.613 -0.046 RESID 760 (D): C 173.570 173.570 173.978 -0.408 RESID 760 (D): CA 51.875 51.875 53.624 -1.749 RESID 760 (D): CB 39.029 39.029 41.633 -2.604 RESID 760 (D): H 6.564 6.564 7.538 -0.974 RESID 761 (T): N 117.311 117.311 113.306 4.005 RESID 761 (T): HA 4.701 4.701 4.353 0.348 RESID 761 (T): C 172.169 172.169 172.780 -0.611 RESID 761 (T): CA 60.491 60.491 60.254 0.237 RESID 761 (T): CB 69.358 69.358 70.466 -1.108 RESID 761 (T): H 7.699 7.699 7.472 0.227 RESID 762 (T): N 114.211 114.211 113.035 1.176 RESID 762 (T): HA 4.603 4.603 4.491 0.112 RESID 762 (T): C 175.647 175.647 173.343 2.304 RESID 762 (T): CA 60.899 60.899 60.261 0.638 RESID 762 (T): CB 70.981 70.981 71.476 -0.495 RESID 762 (T): H 7.300 7.300 8.173 -0.873 RESID 763 (L): N 117.640 117.640 120.823 -3.183 RESID 763 (L): HA 3.523 3.523 3.955 -0.432 RESID 763 (L): C 174.500 174.500 175.889 -1.389 RESID 763 (L): CA 54.155 54.155 54.455 -0.300 RESID 763 (L): CB 35.747 35.747 40.684 -4.937 RESID 763 (L): H 8.113 8.113 8.143 -0.030 RESID 764 (K): N 127.345 127.345 122.274 5.071 RESID 764 (K): HA 4.011 4.011 4.296 -0.285 RESID 764 (K): C 176.781 176.781 175.653 1.128 RESID 764 (K): CA 59.888 59.888 56.532 3.357 RESID 764 (K): CB 35.223 35.223 35.012 0.211 RESID 764 (K): H 7.181 7.181 8.390 -1.209 RESID 765 (Y): N 115.756 115.756 119.966 -4.210 RESID 765 (Y): HA 5.521 5.521 5.023 0.498 RESID 765 (Y): C 172.106 172.106 172.892 -0.786 RESID 765 (Y): CA 52.621 52.621 55.633 -3.013 RESID 765 (Y): CB 40.518 40.518 38.902 1.616 RESID 765 (Y): H 7.877 7.877 7.915 -0.038 RESID 766 (P): HA 3.673 3.673 4.169 -0.496 RESID 766 (P): C 180.696 180.696 176.323 4.373 RESID 766 (P): CA 62.611 62.611 62.178 0.433 RESID 767 (Y): N 122.570 122.570 115.222 7.348 RESID 767 (Y): HA 3.817 3.817 4.301 -0.484 RESID 767 (Y): C 174.769 174.769 177.255 -2.486 RESID 767 (Y): CA 61.183 61.183 59.902 1.281 RESID 767 (Y): CB 37.467 37.467 38.248 -0.781 RESID 767 (Y): H 8.341 8.341 8.267 0.074 RESID 768 (K): N 118.398 118.398 119.690 -1.292 RESID 768 (K): HA 3.942 3.942 4.338 -0.396 RESID 768 (K): C 176.453 176.453 176.093 0.360 RESID 768 (K): CA 56.901 56.901 55.994 0.907 RESID 768 (K): CB 32.581 32.581 30.856 1.725 RESID 768 (K): H 6.790 6.790 7.356 -0.566 RESID 769 (S): N 114.260 114.260 116.260 -2.000 RESID 769 (S): HA 4.384 4.384 4.401 -0.017 RESID 769 (S): C 174.124 174.124 174.536 -0.412 RESID 769 (S): CA 58.802 58.802 58.156 0.646 RESID 769 (S): CB 64.206 64.206 61.953 2.253 RESID 769 (S): H 7.769 7.769 7.840 -0.071 RESID 770 (R): N 122.485 122.485 125.596 -3.111 RESID 770 (R): HA 4.378 4.378 4.615 -0.237 RESID 770 (R): C 175.139 175.139 175.367 -0.228 RESID 770 (R): CA 55.628 55.628 55.805 -0.177 RESID 770 (R): CB 30.935 30.935 32.029 -1.094 RESID 770 (R): H 8.109 8.109 8.064 0.045 N HA C CA CB H RESID 661 (P): ----- 0.146 ----- ----- ----- ----- RESID 662 (P): ----- 0.039 -0.671 -0.631 0.018 ----- RESID 663 (S): -1.680 0.304 0.100 -1.900 1.312 -0.357 RESID 664 (R): -0.178 0.077 0.173 -1.034 -0.352 0.429 RESID 665 (E): 0.244 -0.321 0.534 0.405 -0.207 -0.255 RESID 666 (I): -0.258 -0.509 -0.823 0.122 -0.052 -0.272 RESID 667 (D): -3.455 -0.160 0.459 -0.880 -0.710 -0.603 RESID 668 (Y): 0.856 -0.035 -1.020 0.527 -1.467 -0.132 RESID 669 (T): -1.485 0.432 0.119 0.494 1.127 0.343 RESID 670 (A): -2.385 0.146 0.238 -0.753 0.283 0.255 RESID 671 (Y): 0.057 -0.251 3.002 2.425 -0.766 0.329 RESID 672 (P): ----- 0.224 -2.642 1.578 -1.161 ----- RESID 673 (W): -2.000 0.639 1.591 -4.001 6.393 -2.022 RESID 674 (F): 1.995 0.204 0.545 3.465 -0.435 0.005 RESID 675 (A): 0.061 -0.115 0.881 0.977 0.679 0.781 RESID 676 (G): ----- ----- 0.258 2.720 ----- ----- RESID 677 (N): 4.589 -0.163 -0.361 0.155 -0.756 0.078 RESID 678 (M): -1.499 -0.500 0.421 1.752 0.368 -0.821 RESID 679 (E): 6.706 -0.311 0.916 0.916 -0.085 0.188 RESID 680 (R): 3.098 -0.614 -0.404 0.432 -0.136 0.561 RESID 681 (Q): -1.019 -0.017 -0.042 0.825 -0.419 0.362 RESID 682 (Q): -1.356 -0.029 -0.458 -0.271 0.168 -1.113 RESID 683 (T): 0.909 -0.296 -0.889 0.704 0.086 0.023 RESID 684 (D): 1.808 -0.157 0.010 0.797 -0.913 0.361 RESID 685 (N): -1.798 -0.234 -0.832 0.300 -0.460 -0.368 RESID 686 (L): -1.353 0.071 0.897 -0.476 0.568 -0.344 RESID 687 (L): -2.014 -0.204 -0.065 0.298 1.756 0.065 RESID 688 (K): -2.226 -0.204 -1.258 0.411 -0.023 -0.012 RESID 689 (S): -0.766 0.161 -0.805 -0.682 0.195 -0.207 RESID 690 (H): -0.246 0.219 -0.875 -1.095 1.295 0.343 RESID 691 (A): -2.849 -0.139 1.436 0.143 -0.201 -0.073 RESID 692 (S): 1.351 -0.514 0.996 2.277 1.581 0.404 RESID 693 (G): 4.753 ----- 1.894 -0.655 ----- 2.004 RESID 694 (T): 2.428 0.108 -0.242 3.079 -2.173 0.696 RESID 695 (Y): 0.349 0.271 -1.304 0.536 2.505 0.300 RESID 696 (L): -0.355 -0.008 -0.196 -1.089 1.047 0.485 RESID 697 (I): 0.499 0.324 -1.308 -0.237 -1.709 1.240 RESID 698 (R): -1.632 0.177 -0.216 -1.225 -0.585 -0.139 RESID 699 (E): 1.463 0.068 1.121 0.323 -0.928 0.385 RESID 700 (R): 1.438 -0.055 ----- ----- -2.284 0.409 RESID 701 (P): ----- -0.057 ----- 0.163 -0.664 ----- RESID 702 (A): -3.888 -0.306 0.554 0.657 -0.964 0.019 RESID 703 (E): -1.452 -0.009 -1.242 -0.629 0.496 -0.908 RESID 704 (A): -1.217 0.142 1.337 0.707 0.030 0.582 RESID 705 (E): 2.040 -0.133 -0.010 -1.248 -3.656 -0.469 RESID 706 (R): 0.496 -0.450 -0.134 2.341 -1.420 -0.382 RESID 707 (F): -4.191 1.102 0.470 -1.966 -0.558 0.484 RESID 708 (A): -4.092 0.451 1.079 0.452 0.044 -0.212 RESID 709 (I): -3.976 -0.092 -0.308 0.464 0.046 0.913 RESID 710 (S): 3.535 0.229 -0.626 0.418 -0.692 0.230 RESID 711 (I): -1.916 0.006 -0.200 -1.770 0.411 0.502 RESID 712 (K): 0.026 -0.065 -0.076 -0.713 -0.091 0.442 RESID 713 (F): 2.902 -0.092 -0.375 1.746 -1.055 0.434 RESID 714 (N): 0.551 -0.101 0.074 1.166 -1.136 0.102 RESID 715 (D): 5.525 0.449 0.152 -0.653 0.957 -0.054 RESID 716 (E): 1.275 0.125 -1.165 -0.133 1.220 0.204 RESID 717 (V): -5.445 0.218 -1.184 -0.786 0.313 -0.053 RESID 718 (K): -0.004 -0.127 -0.219 -0.537 -0.868 -0.148 RESID 719 (H): 0.403 0.031 -0.493 0.020 2.411 0.429 RESID 720 (I): 0.003 0.161 1.143 -0.004 4.258 0.549 RESID 721 (K): -1.720 -0.190 -0.842 1.879 1.037 0.477 RESID 722 (V): 0.247 -0.131 -0.471 0.397 -0.043 0.293 RESID 723 (V): -0.429 -0.533 -0.542 1.208 -0.076 0.395 RESID 724 (E): -2.907 0.510 0.256 -0.638 1.229 0.540 RESID 725 (K): 0.141 -0.097 -0.165 1.255 -0.495 -0.065 RESID 726 (D): 4.818 -0.067 -1.034 0.872 -0.443 0.564 RESID 727 (N): -2.813 0.136 0.450 0.133 -0.171 -0.173 RESID 728 (W): 2.976 0.528 -0.169 1.123 1.433 0.547 RESID 729 (I): 0.088 1.271 1.190 -1.635 1.729 0.290 RESID 730 (H): -2.205 -0.018 -0.311 1.186 0.553 1.005 RESID 731 (I): -3.936 0.201 -0.825 1.128 -0.470 0.639 RESID 732 (T): 4.724 0.419 -2.094 -2.522 0.769 0.445 RESID 733 (E): 6.301 -0.704 0.413 0.870 0.601 -0.039 RESID 734 (A): -0.717 -0.306 0.353 0.581 -0.868 -0.148 RESID 735 (K): -2.636 0.232 -3.041 -0.541 1.908 -0.223 RESID 736 (K): -0.099 0.537 -0.588 -1.127 2.460 0.291 RESID 737 (F): -7.376 0.344 -0.566 -0.061 1.565 -0.047 RESID 738 (D): -1.485 -0.340 -0.391 -0.372 -0.239 0.425 RESID 739 (S): -1.492 -0.071 -0.482 -0.530 1.669 -0.229 RESID 740 (L): -2.235 -0.496 -0.414 -0.258 -1.343 0.104 RESID 741 (L): -2.898 -0.173 -1.418 -0.504 1.382 -0.093 RESID 742 (E): -2.101 -0.024 -0.673 0.018 1.336 -0.300 RESID 743 (L): 2.433 -0.641 -1.073 1.537 -0.085 0.080 RESID 744 (V): 0.785 -0.671 -0.667 0.535 0.420 -0.340 RESID 745 (E): -3.328 -0.036 0.476 -0.348 -0.124 -0.284 RESID 746 (Y): -0.594 0.137 1.955 0.711 0.427 0.232 RESID 747 (Y): 0.621 0.452 -2.616 1.764 -0.842 -0.023 RESID 748 (Q): -0.112 0.677 1.073 -0.933 0.188 -0.271 RESID 749 (C): -2.241 0.365 -1.768 -0.497 -0.089 -0.051 RESID 750 (H): 1.332 -0.185 -2.369 0.376 -1.506 -0.324 RESID 751 (S): -2.967 -0.558 0.770 -0.338 -0.935 -0.333 RESID 752 (L): 0.800 -0.020 -0.169 2.192 1.257 0.249 RESID 753 (K): 2.838 -0.044 -2.421 -1.381 0.501 0.713 RESID 754 (E): -4.002 0.076 -1.102 -0.226 0.317 -0.687 RESID 755 (S): -0.693 0.292 -3.345 -0.360 2.434 0.131 RESID 756 (F): 0.239 -0.026 0.281 0.945 1.275 0.233 RESID 757 (K): -3.617 -0.037 -0.342 0.634 0.234 -0.153 RESID 758 (Q): -2.268 0.144 -0.259 -1.263 -0.613 0.812 RESID 759 (L): 5.589 -0.850 -2.556 -1.990 -1.213 0.179 RESID 760 (D): 2.209 -0.046 -0.408 -1.749 -2.604 -0.974 RESID 761 (T): 4.005 0.348 -0.611 0.237 -1.108 0.227 RESID 762 (T): 1.176 0.112 2.304 0.638 -0.495 -0.873 RESID 763 (L): -3.183 -0.432 -1.389 -0.300 -4.937 -0.030 RESID 764 (K): 5.071 -0.285 1.128 3.357 0.211 -1.209 RESID 765 (Y): -4.210 0.498 -0.786 -3.013 1.616 -0.038 RESID 766 (P): ----- -0.496 4.373 0.433 ----- ----- RESID 767 (Y): 7.348 -0.484 -2.486 1.281 -0.781 0.074 RESID 768 (K): -1.292 -0.396 0.360 0.907 1.725 -0.566 RESID 769 (S): -2.000 -0.017 -0.412 0.646 2.253 -0.071 RESID 770 (R): -3.111 -0.237 -0.228 -0.177 -1.094 0.045 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 105 Average Difference: 0.192 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 113 Average Difference: 0.014 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 108 Average Difference: 0.221 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 109 Average Difference: -0.133 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 107 Average Difference: -0.120 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 105 Average Difference: -0.068 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.192 1.373 RESID 660 (R): HA 4.630 4.630 4.474 0.156 RESID 660 (R): C 173.529 173.529 175.504 -1.975 RESID 660 (R): CA 53.869 53.869 57.697 -3.828 RESID 660 (R): CB 30.428 30.428 29.205 1.223 RESID 660 (R): H 8.295 8.295 8.153 0.142 RESID 661 (P): HA 4.672 4.672 4.413 0.259 RESID 662 (P): HA 4.412 4.412 4.521 -0.109 RESID 662 (P): C 177.096 177.096 175.961 1.135 RESID 662 (P): CA 63.296 63.296 63.021 0.275 RESID 662 (P): CB 32.022 32.022 32.606 -0.584 RESID 663 (S): N 116.025 116.025 115.514 0.511 RESID 663 (S): HA 4.374 4.374 4.565 -0.191 RESID 663 (S): C 174.815 174.815 174.025 0.790 RESID 663 (S): CA 58.797 58.797 57.250 1.547 RESID 663 (S): CB 64.024 64.024 65.223 -1.199 RESID 663 (S): H 8.406 8.406 8.101 0.305 RESID 664 (R): N 122.062 122.062 121.882 0.180 RESID 664 (R): HA 4.379 4.379 4.231 0.148 RESID 664 (R): C 175.958 175.958 175.904 0.054 RESID 664 (R): CA 56.136 56.136 56.700 -0.564 RESID 664 (R): CB 30.712 30.712 30.497 0.215 RESID 664 (R): H 8.371 8.371 8.614 -0.243 RESID 665 (E): N 122.160 122.160 125.402 -3.242 RESID 665 (E): HA 4.313 4.313 4.264 0.049 RESID 665 (E): C 175.842 175.842 176.024 -0.182 RESID 665 (E): CA 56.410 56.410 56.607 -0.197 RESID 665 (E): CB 29.972 29.972 29.685 0.287 RESID 665 (E): H 8.352 8.352 8.594 -0.242 RESID 666 (I): N 123.828 123.828 126.484 -2.656 RESID 666 (I): HA 3.840 3.840 4.246 -0.406 RESID 666 (I): C 174.373 174.373 175.514 -1.141 RESID 666 (I): CA 60.927 60.927 60.587 0.340 RESID 666 (I): CB 39.541 39.541 39.277 0.264 RESID 666 (I): H 7.938 7.938 7.973 -0.035 RESID 667 (D): N 124.338 124.338 128.461 -4.123 RESID 667 (D): HA 4.619 4.619 4.729 -0.110 RESID 667 (D): C 177.006 177.006 176.792 0.214 RESID 667 (D): CA 52.052 52.052 54.079 -2.027 RESID 667 (D): CB 40.364 40.364 41.197 -0.834 RESID 667 (D): H 8.111 8.111 8.729 -0.618 RESID 668 (Y): N 125.199 125.199 124.013 1.186 RESID 668 (Y): HA 4.188 4.188 4.442 -0.254 RESID 668 (Y): C 175.947 175.947 176.944 -0.997 RESID 668 (Y): CA 60.683 60.683 60.027 0.656 RESID 668 (Y): CB 36.236 36.236 37.766 -1.530 RESID 668 (Y): H 8.495 8.495 8.571 -0.076 RESID 669 (T): N 108.617 108.617 111.691 -3.074 RESID 669 (T): HA 4.148 4.148 3.834 0.314 RESID 669 (T): C 175.184 175.184 175.251 -0.067 RESID 669 (T): CA 65.022 65.022 64.783 0.239 RESID 669 (T): CB 69.280 69.280 68.030 1.250 RESID 669 (T): H 8.011 8.011 7.943 0.068 RESID 670 (A): N 121.275 121.275 123.145 -1.870 RESID 670 (A): HA 4.076 4.076 4.028 0.048 RESID 670 (A): C 177.815 177.815 177.721 0.094 RESID 670 (A): CA 52.556 52.556 52.988 -0.432 RESID 670 (A): CB 18.874 18.874 18.385 0.489 RESID 670 (A): H 7.411 7.411 7.219 0.192 RESID 671 (Y): N 117.883 117.883 118.005 -0.122 RESID 671 (Y): HA 4.301 4.301 4.116 0.185 RESID 671 (Y): C 176.698 176.698 174.505 2.193 RESID 671 (Y): CA 56.986 56.986 56.616 0.370 RESID 671 (Y): CB 36.815 36.815 37.162 -0.347 RESID 671 (Y): H 7.538 7.538 7.115 0.423 RESID 672 (P): HA 4.356 4.356 4.214 0.142 RESID 672 (P): C 173.452 173.452 176.765 -3.313 RESID 672 (P): CA 64.323 64.323 64.172 0.151 RESID 672 (P): CB 31.223 31.223 32.327 -1.104 RESID 673 (W): N 110.044 110.044 113.703 -3.659 RESID 673 (W): HA 4.792 4.792 4.712 0.080 RESID 673 (W): C 175.577 175.577 175.250 0.327 RESID 673 (W): CA 53.157 53.157 55.208 -2.051 RESID 673 (W): CB 32.373 32.373 29.388 2.985 RESID 673 (W): H 6.229 6.229 7.066 -0.837 RESID 674 (F): N 123.205 123.205 122.026 1.179 RESID 674 (F): HA 5.171 5.171 4.559 0.612 RESID 674 (F): C 174.832 174.832 173.930 0.902 RESID 674 (F): CA 59.872 59.872 58.508 1.365 RESID 674 (F): CB 40.208 40.208 39.825 0.383 RESID 674 (F): H 7.625 7.625 6.987 0.638 RESID 675 (A): N 130.669 130.669 128.800 1.869 RESID 675 (A): HA 4.948 4.948 5.045 -0.097 RESID 675 (A): C 177.266 177.266 176.047 1.219 RESID 675 (A): CA 51.268 51.268 50.308 0.960 RESID 675 (A): CB 22.428 22.428 21.851 0.577 RESID 675 (A): H 9.097 9.097 8.123 0.974 RESID 676 (G): C 174.230 174.230 174.048 0.182 RESID 676 (G): CA 46.930 46.930 43.538 3.392 RESID 677 (N): N 124.910 124.910 121.026 3.884 RESID 677 (N): HA 4.894 4.894 5.018 -0.124 RESID 677 (N): C 174.597 174.597 174.704 -0.107 RESID 677 (N): CA 52.942 52.942 53.113 -0.171 RESID 677 (N): CB 36.959 36.959 37.815 -0.856 RESID 677 (N): H 8.682 8.682 8.563 0.119 RESID 678 (M): N 122.347 122.347 122.463 -0.116 RESID 678 (M): HA 4.115 4.115 4.596 -0.481 RESID 678 (M): C 175.451 175.451 175.215 0.236 RESID 678 (M): CA 56.675 56.675 54.824 1.851 RESID 678 (M): CB 35.208 35.208 34.373 0.835 RESID 678 (M): H 7.006 7.006 7.670 -0.664 RESID 679 (E): N 124.989 124.989 120.935 4.054 RESID 679 (E): HA 4.291 4.291 4.386 -0.095 RESID 679 (E): C 178.232 178.232 176.892 1.340 RESID 679 (E): CA 56.127 56.127 55.926 0.201 RESID 679 (E): CB 30.932 30.932 30.684 0.248 RESID 679 (E): H 8.761 8.761 8.606 0.155 RESID 680 (R): N 125.521 125.521 122.457 3.064 RESID 680 (R): HA 3.336 3.336 3.944 -0.608 RESID 680 (R): C 177.707 177.707 178.155 -0.448 RESID 680 (R): CA 61.044 61.044 59.912 1.132 RESID 680 (R): CB 30.057 30.057 29.812 0.245 RESID 680 (R): H 9.406 9.406 8.826 0.580 RESID 681 (Q): N 117.320 117.320 117.942 -0.622 RESID 681 (Q): HA 4.065 4.065 4.013 0.052 RESID 681 (Q): C 178.317 178.317 178.293 0.024 RESID 681 (Q): CA 59.751 59.751 58.867 0.884 RESID 681 (Q): CB 27.784 27.784 27.380 0.404 RESID 681 (Q): H 9.048 9.048 8.667 0.381 RESID 682 (Q): N 117.909 117.909 118.997 -1.088 RESID 682 (Q): HA 4.121 4.121 4.136 -0.015 RESID 682 (Q): C 178.190 178.190 178.580 -0.390 RESID 682 (Q): CA 58.743 58.743 59.170 -0.428 RESID 682 (Q): CB 28.315 28.315 28.503 -0.188 RESID 682 (Q): H 7.182 7.182 8.283 -1.101 RESID 683 (T): N 117.007 117.007 115.990 1.017 RESID 683 (T): HA 3.681 3.681 3.990 -0.309 RESID 683 (T): C 175.786 175.786 176.599 -0.813 RESID 683 (T): CA 67.702 67.702 66.972 0.730 RESID 683 (T): CB 68.000 68.000 67.858 0.142 RESID 683 (T): H 7.903 7.903 8.160 -0.257 RESID 684 (D): N 122.824 122.824 120.818 2.006 RESID 684 (D): HA 4.280 4.280 4.397 -0.117 RESID 684 (D): C 178.269 178.269 178.349 -0.080 RESID 684 (D): CA 58.136 58.136 57.699 0.437 RESID 684 (D): CB 40.178 40.178 40.922 -0.744 RESID 684 (D): H 8.430 8.430 8.484 -0.054 RESID 685 (N): N 115.634 115.634 118.082 -2.448 RESID 685 (N): HA 4.359 4.359 4.579 -0.220 RESID 685 (N): C 177.065 177.065 177.897 -0.832 RESID 685 (N): CA 55.911 55.911 55.108 0.803 RESID 685 (N): CB 38.506 38.506 38.589 -0.083 RESID 685 (N): H 7.647 7.647 7.935 -0.288 RESID 686 (L): N 120.594 120.594 121.526 -0.932 RESID 686 (L): HA 4.229 4.229 4.204 0.025 RESID 686 (L): C 179.502 179.502 178.836 0.666 RESID 686 (L): CA 57.980 57.980 57.995 -0.015 RESID 686 (L): CB 43.103 43.103 42.397 0.706 RESID 686 (L): H 8.093 8.093 8.218 -0.125 RESID 687 (L): N 115.149 115.149 118.137 -2.988 RESID 687 (L): HA 4.082 4.082 4.232 -0.150 RESID 687 (L): C 178.910 178.910 179.249 -0.339 RESID 687 (L): CA 56.917 56.917 56.866 0.051 RESID 687 (L): CB 42.898 42.898 41.326 1.572 RESID 687 (L): H 8.386 8.386 8.386 0.000 RESID 688 (K): N 118.086 118.086 119.007 -0.921 RESID 688 (K): HA 3.738 3.738 4.104 -0.366 RESID 688 (K): C 177.312 177.312 177.932 -0.620 RESID 688 (K): CA 60.509 60.509 59.286 1.223 RESID 688 (K): CB 32.090 32.090 32.316 -0.227 RESID 688 (K): H 7.752 7.752 7.689 0.063 RESID 689 (S): N 111.134 111.134 113.380 -2.246 RESID 689 (S): HA 4.460 4.460 4.667 -0.207 RESID 689 (S): C 174.501 174.501 173.181 1.320 RESID 689 (S): CA 58.559 58.559 58.098 0.461 RESID 689 (S): CB 63.528 63.528 63.289 0.239 RESID 689 (S): H 7.629 7.629 7.656 -0.027 RESID 690 (H): N 120.218 120.218 120.481 -0.263 RESID 690 (H): HA 4.656 4.656 4.732 -0.076 RESID 690 (H): C 173.855 173.855 173.738 0.117 RESID 690 (H): CA 56.219 56.219 55.666 0.554 RESID 690 (H): CB 31.924 31.924 32.500 -0.576 RESID 690 (H): H 7.701 7.701 7.808 -0.107 RESID 691 (A): N 120.317 120.317 124.049 -3.732 RESID 691 (A): HA 4.331 4.331 4.459 -0.128 RESID 691 (A): C 179.494 179.494 176.757 2.737 RESID 691 (A): CA 51.850 51.850 51.524 0.326 RESID 691 (A): CB 20.045 20.045 20.254 -0.209 RESID 691 (A): H 8.453 8.453 8.443 0.010 RESID 692 (S): N 117.274 117.274 116.256 1.018 RESID 692 (S): HA 4.089 4.089 4.178 -0.089 RESID 692 (S): C 175.336 175.336 174.901 0.435 RESID 692 (S): CA 60.531 60.531 60.183 0.348 RESID 692 (S): CB 63.308 63.308 62.885 0.423 RESID 692 (S): H 8.997 8.997 8.447 0.550 RESID 693 (G): N 113.573 113.573 114.204 -0.631 RESID 693 (G): C 174.808 174.808 174.121 0.687 RESID 693 (G): CA 44.859 44.859 44.866 -0.007 RESID 693 (G): H 9.926 9.926 8.534 1.392 RESID 694 (T): N 121.076 121.076 119.423 1.653 RESID 694 (T): HA 5.962 5.962 5.568 0.394 RESID 694 (T): C 173.297 173.297 173.862 -0.565 RESID 694 (T): CA 63.612 63.612 63.182 0.430 RESID 694 (T): CB 68.317 68.317 69.397 -1.080 RESID 694 (T): H 8.291 8.291 7.479 0.812 RESID 695 (Y): N 123.616 123.616 123.483 0.133 RESID 695 (Y): HA 6.041 6.041 5.715 0.326 RESID 695 (Y): C 171.831 171.831 173.117 -1.286 RESID 695 (Y): CA 55.305 55.305 55.058 0.247 RESID 695 (Y): CB 44.359 44.359 41.932 2.427 RESID 695 (Y): H 8.805 8.805 8.748 0.057 RESID 696 (L): N 115.449 115.449 115.116 0.333 RESID 696 (L): HA 5.159 5.159 5.226 -0.067 RESID 696 (L): C 174.331 174.331 174.421 -0.090 RESID 696 (L): CA 53.857 53.857 54.633 -0.776 RESID 696 (L): CB 46.893 46.893 45.667 1.226 RESID 696 (L): H 9.105 9.105 8.101 1.004 RESID 697 (I): N 121.911 121.911 118.268 3.643 RESID 697 (I): HA 5.419 5.419 4.946 0.473 RESID 697 (I): C 173.476 173.476 174.707 -1.231 RESID 697 (I): CA 59.925 59.925 60.240 -0.315 RESID 697 (I): CB 38.929 38.929 41.658 -2.729 RESID 697 (I): H 9.313 9.313 7.987 1.326 RESID 698 (R): N 122.878 122.878 124.011 -1.133 RESID 698 (R): HA 5.292 5.292 4.781 0.511 RESID 698 (R): C 174.308 174.308 174.612 -0.304 RESID 698 (R): CA 51.744 51.744 53.943 -2.199 RESID 698 (R): CB 33.517 33.517 33.179 0.338 RESID 698 (R): H 9.185 9.185 9.003 0.182 RESID 699 (E): N 122.405 122.405 120.972 1.433 RESID 699 (E): HA 4.897 4.897 4.555 0.342 RESID 699 (E): C 176.242 176.242 175.163 1.079 RESID 699 (E): CA 55.526 55.526 55.724 -0.198 RESID 699 (E): CB 32.133 32.133 32.467 -0.334 RESID 699 (E): H 8.634 8.634 8.168 0.466 RESID 700 (R): N 125.045 125.045 126.673 -1.628 RESID 700 (R): HA 4.694 4.694 4.770 -0.076 RESID 700 (R): CB 31.573 31.573 32.512 -0.939 RESID 700 (R): H 8.639 8.639 7.857 0.782 RESID 701 (P): HA 4.414 4.414 4.256 0.158 RESID 701 (P): CA 63.411 63.411 63.463 -0.052 RESID 701 (P): CB 30.498 30.498 31.381 -0.884 RESID 702 (A): N 122.925 122.925 128.463 -5.538 RESID 702 (A): HA 4.322 4.322 4.437 -0.115 RESID 702 (A): C 176.610 176.610 176.793 -0.183 RESID 702 (A): CA 51.802 51.802 51.487 0.314 RESID 702 (A): CB 20.391 20.391 21.178 -0.787 RESID 702 (A): H 7.888 7.888 7.837 0.051 RESID 703 (E): N 118.799 118.799 119.314 -0.515 RESID 703 (E): HA 4.237 4.237 4.256 -0.019 RESID 703 (E): C 176.717 176.717 178.724 -2.007 RESID 703 (E): CA 56.901 56.901 57.995 -1.094 RESID 703 (E): CB 30.086 30.086 29.885 0.201 RESID 703 (E): H 7.947 7.947 8.810 -0.863 RESID 704 (A): N 120.631 120.631 121.593 -0.962 RESID 704 (A): HA 4.415 4.415 4.201 0.214 RESID 704 (A): C 178.411 178.411 177.447 0.964 RESID 704 (A): CA 54.208 54.208 54.113 0.095 RESID 704 (A): CB 19.243 19.243 18.831 0.412 RESID 704 (A): H 8.643 8.643 8.192 0.451 RESID 705 (E): N 119.341 119.341 116.338 3.003 RESID 705 (E): HA 4.856 4.856 5.134 -0.278 RESID 705 (E): C 176.013 176.013 175.957 0.056 RESID 705 (E): CA 54.858 54.858 55.837 -0.979 RESID 705 (E): CB 26.834 26.834 30.610 -3.776 RESID 705 (E): H 7.635 7.635 8.109 -0.474 RESID 706 (R): N 120.355 120.355 121.635 -1.280 RESID 706 (R): HA 3.965 3.965 4.377 -0.412 RESID 706 (R): C 175.117 175.117 175.476 -0.359 RESID 706 (R): CA 58.155 58.155 56.786 1.369 RESID 706 (R): CB 31.691 31.691 33.087 -1.396 RESID 706 (R): H 7.971 7.971 8.109 -0.138 RESID 707 (F): N 112.251 112.251 115.262 -3.011 RESID 707 (F): HA 5.905 5.905 5.088 0.817 RESID 707 (F): C 173.875 173.875 173.714 0.161 RESID 707 (F): CA 54.809 54.809 56.550 -1.741 RESID 707 (F): CB 43.075 43.075 44.069 -0.994 RESID 707 (F): H 7.857 7.857 7.444 0.413 RESID 708 (A): N 118.730 118.730 121.910 -3.180 RESID 708 (A): HA 5.454 5.454 4.923 0.531 RESID 708 (A): C 176.479 176.479 175.285 1.194 RESID 708 (A): CA 50.842 50.842 51.367 -0.525 RESID 708 (A): CB 21.718 21.718 21.486 0.232 RESID 708 (A): H 9.205 9.205 8.810 0.395 RESID 709 (I): N 120.037 120.037 126.058 -6.021 RESID 709 (I): HA 4.746 4.746 4.883 -0.137 RESID 709 (I): C 175.120 175.120 175.055 0.065 RESID 709 (I): CA 60.723 60.723 60.275 0.448 RESID 709 (I): CB 40.300 40.300 39.680 0.620 RESID 709 (I): H 9.262 9.262 8.405 0.857 RESID 710 (S): N 125.087 125.087 121.377 3.710 RESID 710 (S): HA 5.468 5.468 5.022 0.446 RESID 710 (S): C 172.060 172.060 173.101 -1.041 RESID 710 (S): CA 57.761 57.761 56.248 1.513 RESID 710 (S): CB 65.210 65.210 64.976 0.234 RESID 710 (S): H 9.205 9.205 8.949 0.256 RESID 711 (I): N 121.753 121.753 124.122 -2.369 RESID 711 (I): HA 5.195 5.195 5.178 0.017 RESID 711 (I): C 173.070 173.070 173.543 -0.473 RESID 711 (I): CA 57.755 57.755 58.890 -1.135 RESID 711 (I): CB 43.357 43.357 42.480 0.877 RESID 711 (I): H 8.989 8.989 8.324 0.665 RESID 712 (K): N 128.758 128.758 128.173 0.585 RESID 712 (K): HA 4.787 4.787 5.256 -0.469 RESID 712 (K): C 174.899 174.899 175.306 -0.407 RESID 712 (K): CA 54.367 54.367 55.122 -0.755 RESID 712 (K): CB 33.358 33.358 34.045 -0.687 RESID 712 (K): H 8.894 8.894 8.760 0.134 RESID 713 (F): N 130.369 130.369 126.563 3.806 RESID 713 (F): HA 4.947 4.947 4.656 0.291 RESID 713 (F): C 174.238 174.238 173.932 0.306 RESID 713 (F): CA 58.165 58.165 57.808 0.357 RESID 713 (F): CB 41.804 41.804 42.570 -0.766 RESID 713 (F): H 9.464 9.464 8.913 0.551 RESID 714 (N): N 125.719 125.719 126.892 -1.173 RESID 714 (N): HA 3.941 3.941 4.226 -0.285 RESID 714 (N): C 174.003 174.003 174.389 -0.386 RESID 714 (N): CA 55.230 55.230 53.689 1.541 RESID 714 (N): CB 36.140 36.140 37.375 -1.235 RESID 714 (N): H 8.411 8.411 8.785 -0.374 RESID 715 (D): N 117.904 117.904 113.642 4.262 RESID 715 (D): HA 4.621 4.621 4.200 0.421 RESID 715 (D): C 174.858 174.858 174.577 0.281 RESID 715 (D): CA 55.182 55.182 56.062 -0.880 RESID 715 (D): CB 40.886 40.886 40.704 0.182 RESID 715 (D): H 8.542 8.542 8.690 -0.148 RESID 716 (E): N 118.707 118.707 117.626 1.081 RESID 716 (E): HA 4.710 4.710 4.595 0.115 RESID 716 (E): C 173.755 173.755 175.046 -1.291 RESID 716 (E): CA 55.047 55.047 55.021 0.026 RESID 716 (E): CB 34.286 34.286 32.803 1.484 RESID 716 (E): H 7.889 7.889 7.454 0.435 RESID 717 (V): N 120.720 120.720 126.428 -5.708 RESID 717 (V): HA 4.430 4.430 4.128 0.302 RESID 717 (V): C 175.071 175.071 175.599 -0.528 RESID 717 (V): CA 62.139 62.139 61.445 0.694 RESID 717 (V): CB 32.071 32.071 30.888 1.183 RESID 717 (V): H 8.536 8.536 8.665 -0.129 RESID 718 (K): N 126.403 126.403 127.314 -0.911 RESID 718 (K): HA 4.555 4.555 4.466 0.089 RESID 718 (K): C 174.578 174.578 175.315 -0.737 RESID 718 (K): CA 53.117 53.117 55.308 -2.191 RESID 718 (K): CB 34.906 34.906 33.470 1.436 RESID 718 (K): H 8.879 8.879 8.681 0.198 RESID 719 (H): N 118.939 118.939 118.876 0.063 RESID 719 (H): HA 5.510 5.510 5.245 0.265 RESID 719 (H): C 174.482 174.482 174.372 0.110 RESID 719 (H): CA 55.418 55.418 55.514 -0.097 RESID 719 (H): CB 35.249 35.249 33.280 1.969 RESID 719 (H): H 8.846 8.846 8.412 0.434 RESID 720 (I): N 124.690 124.690 124.524 0.166 RESID 720 (I): HA 4.508 4.508 4.410 0.098 RESID 720 (I): C 176.221 176.221 174.701 1.520 RESID 720 (I): CA 60.283 60.283 60.064 0.219 RESID 720 (I): CB 43.022 43.022 39.223 3.799 RESID 720 (I): H 9.704 9.704 9.100 0.604 RESID 721 (K): N 126.432 126.432 128.113 -1.681 RESID 721 (K): HA 4.135 4.135 4.341 -0.206 RESID 721 (K): C 174.783 174.783 175.637 -0.854 RESID 721 (K): CA 58.478 58.478 56.156 2.322 RESID 721 (K): CB 33.853 33.853 32.739 1.114 RESID 721 (K): H 9.100 9.100 8.630 0.470 RESID 722 (V): N 123.306 123.306 123.043 0.263 RESID 722 (V): HA 4.258 4.258 4.233 0.025 RESID 722 (V): C 174.284 174.284 174.712 -0.428 RESID 722 (V): CA 61.293 61.293 61.933 -0.640 RESID 722 (V): CB 32.546 32.546 32.864 -0.318 RESID 722 (V): H 8.441 8.441 8.702 -0.261 RESID 723 (V): N 126.508 126.508 127.402 -0.894 RESID 723 (V): HA 4.282 4.282 4.825 -0.543 RESID 723 (V): C 174.127 174.127 174.900 -0.773 RESID 723 (V): CA 61.600 61.600 60.873 0.727 RESID 723 (V): CB 33.717 33.717 34.660 -0.943 RESID 723 (V): H 8.462 8.462 8.761 -0.299 RESID 724 (E): N 126.016 126.016 126.958 -0.942 RESID 724 (E): HA 5.226 5.226 5.071 0.155 RESID 724 (E): C 175.409 175.409 175.239 0.170 RESID 724 (E): CA 54.751 54.751 55.112 -0.361 RESID 724 (E): CB 32.457 32.457 31.319 1.138 RESID 724 (E): H 8.619 8.619 8.139 0.480 RESID 725 (K): N 125.813 125.813 122.737 3.076 RESID 725 (K): HA 4.497 4.497 4.520 -0.023 RESID 725 (K): C 175.635 175.635 175.272 0.363 RESID 725 (K): CA 56.423 56.423 55.237 1.185 RESID 725 (K): CB 35.298 35.298 35.553 -0.255 RESID 725 (K): H 8.740 8.740 7.992 0.748 RESID 726 (D): N 126.958 126.958 120.981 5.977 RESID 726 (D): HA 4.231 4.231 4.351 -0.120 RESID 726 (D): C 174.341 174.341 175.089 -0.748 RESID 726 (D): CA 56.253 56.253 55.256 0.997 RESID 726 (D): CB 39.499 39.499 39.589 -0.090 RESID 726 (D): H 9.499 9.499 8.944 0.555 RESID 727 (N): N 110.214 110.214 113.534 -3.320 RESID 727 (N): HA 4.265 4.265 4.180 0.085 RESID 727 (N): C 173.779 173.779 173.420 0.359 RESID 727 (N): CA 54.689 54.689 54.405 0.284 RESID 727 (N): CB 37.488 37.488 37.558 -0.070 RESID 727 (N): H 8.348 8.348 8.479 -0.131 RESID 728 (W): N 119.007 119.007 116.344 2.663 RESID 728 (W): HA 5.390 5.390 4.859 0.531 RESID 728 (W): C 174.779 174.779 174.749 0.030 RESID 728 (W): CA 56.826 56.826 55.860 0.966 RESID 728 (W): CB 33.555 33.555 31.968 1.587 RESID 728 (W): H 8.063 8.063 7.511 0.552 RESID 729 (I): N 122.016 122.016 121.470 0.546 RESID 729 (I): HA 5.600 5.600 4.926 0.674 RESID 729 (I): C 175.184 175.184 174.189 0.995 RESID 729 (I): CA 58.854 58.854 59.724 -0.870 RESID 729 (I): CB 41.596 41.596 40.576 1.020 RESID 729 (I): H 9.378 9.378 9.272 0.106 RESID 730 (H): N 121.306 121.306 122.237 -0.931 RESID 730 (H): HA 5.218 5.218 5.235 -0.017 RESID 730 (H): C 173.714 173.714 174.182 -0.468 RESID 730 (H): CA 56.642 56.642 55.860 0.782 RESID 730 (H): CB 32.505 32.505 31.366 1.139 RESID 730 (H): H 9.048 9.048 8.903 0.145 RESID 731 (I): N 112.643 112.643 115.475 -2.832 RESID 731 (I): HA 4.937 4.937 4.648 0.289 RESID 731 (I): C 175.442 175.442 176.055 -0.613 RESID 731 (I): CA 62.678 62.678 61.980 0.698 RESID 731 (I): CB 39.406 39.406 39.113 0.293 RESID 731 (I): H 9.499 9.499 8.911 0.588 RESID 732 (T): N 115.752 115.752 111.624 4.128 RESID 732 (T): HA 4.812 4.812 4.436 0.376 RESID 732 (T): C 173.575 173.575 174.159 -0.584 RESID 732 (T): CA 58.650 58.650 60.068 -1.418 RESID 732 (T): CB 70.177 70.177 71.736 -1.559 RESID 732 (T): H 8.364 8.364 7.826 0.538 RESID 733 (E): N 124.910 124.910 119.424 5.486 RESID 733 (E): HA 2.973 2.973 4.385 -1.412 RESID 733 (E): C 175.609 175.609 174.938 0.671 RESID 733 (E): CA 58.662 58.662 56.474 2.188 RESID 733 (E): CB 28.963 28.963 28.703 0.260 RESID 733 (E): H 8.754 8.754 8.754 0.000 RESID 734 (A): N 117.847 117.847 122.230 -4.383 RESID 734 (A): HA 3.940 3.940 4.337 -0.397 RESID 734 (A): C 177.033 177.033 176.915 0.118 RESID 734 (A): CA 53.174 53.174 52.790 0.384 RESID 734 (A): CB 19.493 19.493 20.571 -1.078 RESID 734 (A): H 7.538 7.538 7.524 0.014 RESID 735 (K): N 119.518 119.518 121.476 -1.958 RESID 735 (K): HA 4.111 4.111 4.228 -0.117 RESID 735 (K): C 171.953 171.953 175.282 -3.329 RESID 735 (K): CA 54.699 54.699 55.224 -0.525 RESID 735 (K): CB 33.285 33.285 32.999 0.286 RESID 735 (K): H 7.326 7.326 7.633 -0.307 RESID 736 (K): N 123.200 123.200 122.111 1.089 RESID 736 (K): HA 4.731 4.731 4.501 0.230 RESID 736 (K): C 175.123 175.123 175.401 -0.278 RESID 736 (K): CA 55.110 55.110 55.208 -0.098 RESID 736 (K): CB 34.970 34.970 34.408 0.562 RESID 736 (K): H 7.893 7.893 8.041 -0.148 RESID 737 (F): N 117.916 117.916 122.384 -4.468 RESID 737 (F): HA 4.994 4.994 4.632 0.362 RESID 737 (F): C 175.595 175.595 175.469 0.126 RESID 737 (F): CA 56.941 56.941 56.815 0.126 RESID 737 (F): CB 43.413 43.413 42.714 0.699 RESID 737 (F): H 9.121 9.121 9.086 0.035 RESID 738 (D): N 119.341 119.341 120.909 -1.568 RESID 738 (D): HA 4.749 4.749 5.031 -0.282 RESID 738 (D): C 176.035 176.035 176.563 -0.528 RESID 738 (D): CA 55.712 55.712 56.621 -0.909 RESID 738 (D): CB 41.709 41.709 42.114 -0.405 RESID 738 (D): H 9.377 9.377 8.821 0.556 RESID 739 (S): N 108.518 108.518 109.392 -0.874 RESID 739 (S): HA 4.694 4.694 4.661 0.033 RESID 739 (S): C 173.791 173.791 173.612 0.179 RESID 739 (S): CA 57.049 57.049 57.266 -0.217 RESID 739 (S): CB 66.839 66.839 65.264 1.575 RESID 739 (S): H 7.447 7.447 7.636 -0.189 RESID 740 (L): N 122.626 122.626 124.272 -1.646 RESID 740 (L): HA 3.811 3.811 4.160 -0.349 RESID 740 (L): C 177.172 177.172 177.783 -0.611 RESID 740 (L): CA 57.469 57.469 58.448 -0.979 RESID 740 (L): CB 40.819 40.819 42.355 -1.536 RESID 740 (L): H 8.969 8.969 8.805 0.164 RESID 741 (L): N 116.575 116.575 120.717 -4.142 RESID 741 (L): HA 3.837 3.837 3.873 -0.036 RESID 741 (L): C 177.492 177.492 177.808 -0.316 RESID 741 (L): CA 58.264 58.264 59.011 -0.747 RESID 741 (L): CB 41.929 41.929 41.595 0.334 RESID 741 (L): H 7.770 7.770 8.128 -0.358 RESID 742 (E): N 116.865 116.865 118.717 -1.852 RESID 742 (E): HA 3.918 3.918 3.934 -0.016 RESID 742 (E): C 178.252 178.252 178.648 -0.396 RESID 742 (E): CA 59.391 59.391 59.491 -0.100 RESID 742 (E): CB 30.459 30.459 29.267 1.192 RESID 742 (E): H 7.585 7.585 8.282 -0.697 RESID 743 (L): N 122.164 122.164 120.458 1.706 RESID 743 (L): HA 2.028 2.028 2.461 -0.433 RESID 743 (L): C 177.335 177.335 178.516 -1.181 RESID 743 (L): CA 58.771 58.771 57.519 1.252 RESID 743 (L): CB 41.827 41.827 42.029 -0.202 RESID 743 (L): H 7.109 7.109 7.155 -0.046 RESID 744 (V): N 119.760 119.760 119.117 0.643 RESID 744 (V): HA 2.853 2.853 3.323 -0.470 RESID 744 (V): C 177.675 177.675 178.054 -0.379 RESID 744 (V): CA 67.113 67.113 67.194 -0.081 RESID 744 (V): CB 31.111 31.111 31.190 -0.079 RESID 744 (V): H 8.113 8.113 8.436 -0.323 RESID 745 (E): N 116.227 116.227 119.159 -2.932 RESID 745 (E): HA 3.762 3.762 3.777 -0.015 RESID 745 (E): C 179.530 179.530 178.907 0.623 RESID 745 (E): CA 59.438 59.438 59.661 -0.223 RESID 745 (E): CB 29.152 29.152 29.479 -0.327 RESID 745 (E): H 8.182 8.182 8.386 -0.204 RESID 746 (Y): N 120.102 120.102 119.755 0.347 RESID 746 (Y): HA 4.147 4.147 3.839 0.308 RESID 746 (Y): C 179.970 179.970 178.164 1.806 RESID 746 (Y): CA 62.730 62.730 61.839 0.891 RESID 746 (Y): CB 38.888 38.888 38.334 0.554 RESID 746 (Y): H 7.795 7.795 7.783 0.012 RESID 747 (Y): N 118.508 118.508 117.538 0.970 RESID 747 (Y): HA 5.101 5.101 4.653 0.448 RESID 747 (Y): C 175.885 175.885 178.428 -2.543 RESID 747 (Y): CA 61.177 61.177 60.563 0.614 RESID 747 (Y): CB 37.043 37.043 37.735 -0.692 RESID 747 (Y): H 7.798 7.798 8.168 -0.370 RESID 748 (Q): N 118.741 118.741 118.672 0.069 RESID 748 (Q): HA 4.420 4.420 3.783 0.637 RESID 748 (Q): C 177.767 177.767 177.418 0.349 RESID 748 (Q): CA 57.871 57.871 58.904 -1.033 RESID 748 (Q): CB 28.673 28.673 28.398 0.275 RESID 748 (Q): H 7.925 7.925 7.993 -0.068 RESID 749 (C): N 111.312 111.312 113.983 -2.671 RESID 749 (C): HA 4.641 4.641 4.334 0.307 RESID 749 (C): C 173.010 173.010 174.687 -1.677 RESID 749 (C): CA 57.535 57.535 59.158 -1.623 RESID 749 (C): CB 29.179 29.179 30.134 -0.955 RESID 749 (C): H 7.178 7.178 7.261 -0.083 RESID 750 (H): N 120.386 120.386 119.442 0.944 RESID 750 (H): HA 4.368 4.368 4.599 -0.231 RESID 750 (H): C 171.815 171.815 174.511 -2.696 RESID 750 (H): CA 55.168 55.168 54.709 0.459 RESID 750 (H): CB 29.306 29.306 30.344 -1.038 RESID 750 (H): H 7.540 7.540 7.909 -0.369 RESID 751 (S): N 113.259 113.259 117.625 -4.366 RESID 751 (S): HA 3.812 3.812 4.328 -0.516 RESID 751 (S): C 176.644 176.644 175.606 1.038 RESID 751 (S): CA 58.040 58.040 58.471 -0.431 RESID 751 (S): CB 62.954 62.954 64.109 -1.155 RESID 751 (S): H 8.397 8.397 8.891 -0.494 RESID 752 (L): N 127.166 127.166 123.730 3.436 RESID 752 (L): HA 4.140 4.140 4.688 -0.548 RESID 752 (L): C 177.462 177.462 177.853 -0.391 RESID 752 (L): CA 58.300 58.300 55.401 2.899 RESID 752 (L): CB 42.332 42.332 41.176 1.156 RESID 752 (L): H 8.580 8.580 8.296 0.284 RESID 753 (K): N 122.119 122.119 118.996 3.123 RESID 753 (K): HA 4.440 4.440 4.577 -0.137 RESID 753 (K): C 176.253 176.253 178.469 -2.216 RESID 753 (K): CA 57.229 57.229 58.468 -1.239 RESID 753 (K): CB 32.344 32.344 31.681 0.663 RESID 753 (K): H 8.322 8.322 8.320 0.002 RESID 754 (E): N 115.310 115.310 119.581 -4.271 RESID 754 (E): HA 4.137 4.137 4.097 0.040 RESID 754 (E): C 176.704 176.704 177.888 -1.184 RESID 754 (E): CA 58.489 58.489 58.724 -0.235 RESID 754 (E): CB 29.677 29.677 28.998 0.679 RESID 754 (E): H 7.197 7.197 8.217 -1.020 RESID 755 (S): N 113.390 113.390 113.045 0.345 RESID 755 (S): HA 4.583 4.583 4.387 0.196 RESID 755 (S): C 171.185 171.185 174.686 -3.501 RESID 755 (S): CA 59.569 59.569 59.371 0.198 RESID 755 (S): CB 66.435 66.435 64.335 2.100 RESID 755 (S): H 7.857 7.857 8.297 -0.440 RESID 756 (F): N 121.328 121.328 122.833 -1.505 RESID 756 (F): HA 4.765 4.765 4.783 -0.018 RESID 756 (F): C 175.774 175.774 175.566 0.208 RESID 756 (F): CA 56.871 56.871 56.352 0.519 RESID 756 (F): CB 39.711 39.711 38.256 1.455 RESID 756 (F): H 8.409 8.409 8.317 0.092 RESID 757 (K): N 121.656 121.656 124.212 -2.556 RESID 757 (K): HA 4.113 4.113 4.162 -0.050 RESID 757 (K): C 177.188 177.188 177.609 -0.421 RESID 757 (K): CA 59.736 59.736 59.041 0.695 RESID 757 (K): CB 32.356 32.356 32.098 0.258 RESID 757 (K): H 8.602 8.602 8.418 0.184 RESID 758 (Q): N 115.783 115.783 118.512 -2.729 RESID 758 (Q): HA 4.383 4.383 4.289 0.094 RESID 758 (Q): C 175.849 175.849 176.152 -0.303 RESID 758 (Q): CA 55.832 55.832 57.657 -1.825 RESID 758 (Q): CB 28.317 28.317 29.192 -0.875 RESID 758 (Q): H 9.139 9.139 8.365 0.774 RESID 759 (L): N 124.876 124.876 118.789 6.087 RESID 759 (L): HA 3.692 3.692 4.525 -0.833 RESID 759 (L): C 173.219 173.219 175.167 -1.948 RESID 759 (L): CA 52.448 52.448 54.705 -2.257 RESID 759 (L): CB 41.988 41.988 43.791 -1.803 RESID 759 (L): H 7.924 7.924 7.897 0.027 RESID 760 (D): N 119.263 119.263 117.849 1.414 RESID 760 (D): HA 4.567 4.567 4.668 -0.101 RESID 760 (D): C 173.570 173.570 174.266 -0.696 RESID 760 (D): CA 51.875 51.875 53.891 -2.016 RESID 760 (D): CB 39.029 39.029 41.575 -2.546 RESID 760 (D): H 6.564 6.564 7.968 -1.404 RESID 761 (T): N 117.311 117.311 113.550 3.761 RESID 761 (T): HA 4.701 4.701 4.622 0.079 RESID 761 (T): C 172.169 172.169 173.551 -1.382 RESID 761 (T): CA 60.491 60.491 59.644 0.847 RESID 761 (T): CB 69.358 69.358 70.256 -0.898 RESID 761 (T): H 7.699 7.699 7.323 0.376 RESID 762 (T): N 114.211 114.211 115.186 -0.975 RESID 762 (T): HA 4.603 4.603 4.500 0.103 RESID 762 (T): C 175.647 175.647 173.590 2.057 RESID 762 (T): CA 60.899 60.899 59.351 1.548 RESID 762 (T): CB 70.981 70.981 71.804 -0.823 RESID 762 (T): H 7.300 7.300 8.046 -0.746 RESID 763 (L): N 117.640 117.640 120.269 -2.629 RESID 763 (L): HA 3.523 3.523 3.943 -0.420 RESID 763 (L): C 174.500 174.500 176.009 -1.509 RESID 763 (L): CA 54.155 54.155 54.313 -0.158 RESID 763 (L): CB 35.747 35.747 40.697 -4.950 RESID 763 (L): H 8.113 8.113 8.198 -0.085 RESID 764 (K): N 127.345 127.345 121.752 5.593 RESID 764 (K): HA 4.011 4.011 4.561 -0.550 RESID 764 (K): C 176.781 176.781 176.530 0.251 RESID 764 (K): CA 59.888 59.888 56.867 3.021 RESID 764 (K): CB 35.223 35.223 35.725 -0.502 RESID 764 (K): H 7.181 7.181 8.223 -1.042 RESID 765 (Y): N 115.756 115.756 120.467 -4.711 RESID 765 (Y): HA 5.521 5.521 5.101 0.420 RESID 765 (Y): C 172.106 172.106 173.600 -1.494 RESID 765 (Y): CA 52.621 52.621 55.722 -3.101 RESID 765 (Y): CB 40.518 40.518 38.500 2.018 RESID 765 (Y): H 7.877 7.877 8.121 -0.244 RESID 766 (P): HA 3.673 3.673 4.090 -0.417 RESID 766 (P): C 180.696 180.696 176.581 4.115 RESID 766 (P): CA 62.611 62.611 62.280 0.331 RESID 767 (Y): N 122.570 122.570 115.781 6.789 RESID 767 (Y): HA 3.817 3.817 4.266 -0.449 RESID 767 (Y): C 174.769 174.769 177.087 -2.318 RESID 767 (Y): CA 61.183 61.183 59.734 1.449 RESID 767 (Y): CB 37.467 37.467 38.775 -1.308 RESID 767 (Y): H 8.341 8.341 7.952 0.389 RESID 768 (K): N 118.398 118.398 117.246 1.152 RESID 768 (K): HA 3.942 3.942 4.154 -0.212 RESID 768 (K): C 176.453 176.453 177.546 -1.093 RESID 768 (K): CA 56.901 56.901 57.333 -0.432 RESID 768 (K): CB 32.581 32.581 31.972 0.609 RESID 768 (K): H 6.790 6.790 6.539 0.251 RESID 769 (S): N 114.260 114.260 117.012 -2.752 RESID 769 (S): HA 4.384 4.384 4.314 0.070 RESID 769 (S): C 174.124 174.124 173.875 0.249 RESID 769 (S): CA 58.802 58.802 59.153 -0.351 RESID 769 (S): CB 64.206 64.206 62.459 1.746 RESID 769 (S): H 7.769 7.769 8.013 -0.244 RESID 770 (R): N 122.485 122.485 125.824 -3.339 RESID 770 (R): HA 4.378 4.378 4.592 -0.214 RESID 770 (R): C 175.139 175.139 175.729 -0.590 RESID 770 (R): CA 55.628 55.628 54.132 1.496 RESID 770 (R): CB 30.935 30.935 30.552 0.383 RESID 770 (R): H 8.109 8.109 8.135 -0.026 N HA C CA CB H RESID 661 (P): ----- 0.259 ----- ----- ----- ----- RESID 662 (P): ----- -0.109 1.135 0.275 -0.584 ----- RESID 663 (S): 0.511 -0.191 0.790 1.547 -1.199 0.305 RESID 664 (R): 0.180 0.148 0.054 -0.564 0.215 -0.243 RESID 665 (E): -3.242 0.049 -0.182 -0.197 0.287 -0.242 RESID 666 (I): -2.656 -0.406 -1.141 0.340 0.264 -0.035 RESID 667 (D): -4.123 -0.110 0.214 -2.027 -0.834 -0.618 RESID 668 (Y): 1.186 -0.254 -0.997 0.656 -1.530 -0.076 RESID 669 (T): -3.074 0.314 -0.067 0.239 1.250 0.068 RESID 670 (A): -1.870 0.048 0.094 -0.432 0.489 0.192 RESID 671 (Y): -0.122 0.185 2.193 0.370 -0.347 0.423 RESID 672 (P): ----- 0.142 -3.313 0.151 -1.104 ----- RESID 673 (W): -3.659 0.080 0.327 -2.051 2.985 -0.837 RESID 674 (F): 1.179 0.612 0.902 1.365 0.383 0.638 RESID 675 (A): 1.869 -0.097 1.219 0.960 0.577 0.974 RESID 676 (G): ----- ----- 0.182 3.392 ----- ----- RESID 677 (N): 3.884 -0.124 -0.107 -0.171 -0.856 0.119 RESID 678 (M): -0.116 -0.481 0.236 1.851 0.835 -0.664 RESID 679 (E): 4.054 -0.095 1.340 0.201 0.248 0.155 RESID 680 (R): 3.064 -0.608 -0.448 1.132 0.245 0.580 RESID 681 (Q): -0.622 0.052 0.024 0.884 0.404 0.381 RESID 682 (Q): -1.088 -0.015 -0.390 -0.428 -0.188 -1.101 RESID 683 (T): 1.017 -0.309 -0.813 0.730 0.142 -0.257 RESID 684 (D): 2.006 -0.117 -0.080 0.437 -0.744 -0.054 RESID 685 (N): -2.448 -0.220 -0.832 0.803 -0.083 -0.288 RESID 686 (L): -0.932 0.025 0.666 -0.015 0.706 -0.125 RESID 687 (L): -2.988 -0.150 -0.339 0.051 1.572 0.000 RESID 688 (K): -0.921 -0.366 -0.620 1.223 -0.227 0.063 RESID 689 (S): -2.246 -0.207 1.320 0.461 0.239 -0.027 RESID 690 (H): -0.263 -0.076 0.117 0.554 -0.576 -0.107 RESID 691 (A): -3.732 -0.128 2.737 0.326 -0.209 0.010 RESID 692 (S): 1.018 -0.089 0.435 0.348 0.423 0.550 RESID 693 (G): -0.631 ----- 0.687 -0.007 ----- 1.392 RESID 694 (T): 1.653 0.394 -0.565 0.430 -1.080 0.812 RESID 695 (Y): 0.133 0.326 -1.286 0.247 2.427 0.057 RESID 696 (L): 0.333 -0.067 -0.090 -0.776 1.226 1.004 RESID 697 (I): 3.643 0.473 -1.231 -0.315 -2.729 1.326 RESID 698 (R): -1.133 0.511 -0.304 -2.199 0.338 0.182 RESID 699 (E): 1.433 0.342 1.079 -0.198 -0.334 0.466 RESID 700 (R): -1.628 -0.076 ----- ----- -0.939 0.782 RESID 701 (P): ----- 0.158 ----- -0.052 -0.884 ----- RESID 702 (A): -5.538 -0.115 -0.183 0.314 -0.787 0.051 RESID 703 (E): -0.515 -0.019 -2.007 -1.094 0.201 -0.863 RESID 704 (A): -0.962 0.214 0.964 0.095 0.412 0.451 RESID 705 (E): 3.003 -0.278 0.056 -0.979 -3.776 -0.474 RESID 706 (R): -1.280 -0.412 -0.359 1.369 -1.396 -0.138 RESID 707 (F): -3.011 0.817 0.161 -1.741 -0.994 0.413 RESID 708 (A): -3.180 0.531 1.194 -0.525 0.232 0.395 RESID 709 (I): -6.021 -0.137 0.065 0.448 0.620 0.857 RESID 710 (S): 3.710 0.446 -1.041 1.513 0.234 0.256 RESID 711 (I): -2.369 0.017 -0.473 -1.135 0.877 0.665 RESID 712 (K): 0.585 -0.469 -0.407 -0.755 -0.687 0.134 RESID 713 (F): 3.806 0.291 0.306 0.357 -0.766 0.551 RESID 714 (N): -1.173 -0.285 -0.386 1.541 -1.235 -0.374 RESID 715 (D): 4.262 0.421 0.281 -0.880 0.182 -0.148 RESID 716 (E): 1.081 0.115 -1.291 0.026 1.484 0.435 RESID 717 (V): -5.708 0.302 -0.528 0.694 1.183 -0.129 RESID 718 (K): -0.911 0.089 -0.737 -2.191 1.436 0.198 RESID 719 (H): 0.063 0.265 0.110 -0.097 1.969 0.434 RESID 720 (I): 0.166 0.098 1.520 0.219 3.799 0.604 RESID 721 (K): -1.681 -0.206 -0.854 2.322 1.114 0.470 RESID 722 (V): 0.263 0.025 -0.428 -0.640 -0.318 -0.261 RESID 723 (V): -0.894 -0.543 -0.773 0.727 -0.943 -0.299 RESID 724 (E): -0.942 0.155 0.170 -0.361 1.138 0.480 RESID 725 (K): 3.076 -0.023 0.363 1.185 -0.255 0.748 RESID 726 (D): 5.977 -0.120 -0.748 0.997 -0.090 0.555 RESID 727 (N): -3.320 0.085 0.359 0.284 -0.070 -0.131 RESID 728 (W): 2.663 0.531 0.030 0.966 1.587 0.552 RESID 729 (I): 0.546 0.674 0.995 -0.870 1.020 0.106 RESID 730 (H): -0.931 -0.017 -0.468 0.782 1.139 0.145 RESID 731 (I): -2.832 0.289 -0.613 0.698 0.293 0.588 RESID 732 (T): 4.128 0.376 -0.584 -1.418 -1.559 0.538 RESID 733 (E): 5.486 -1.412 0.671 2.188 0.260 0.000 RESID 734 (A): -4.383 -0.397 0.118 0.384 -1.078 0.014 RESID 735 (K): -1.958 -0.117 -3.329 -0.525 0.286 -0.307 RESID 736 (K): 1.089 0.230 -0.278 -0.098 0.562 -0.148 RESID 737 (F): -4.468 0.362 0.126 0.126 0.699 0.035 RESID 738 (D): -1.568 -0.282 -0.528 -0.909 -0.405 0.556 RESID 739 (S): -0.874 0.033 0.179 -0.217 1.575 -0.189 RESID 740 (L): -1.646 -0.349 -0.611 -0.979 -1.536 0.164 RESID 741 (L): -4.142 -0.036 -0.316 -0.747 0.334 -0.358 RESID 742 (E): -1.852 -0.016 -0.396 -0.100 1.192 -0.697 RESID 743 (L): 1.706 -0.433 -1.181 1.252 -0.202 -0.046 RESID 744 (V): 0.643 -0.470 -0.379 -0.081 -0.079 -0.323 RESID 745 (E): -2.932 -0.015 0.623 -0.223 -0.327 -0.204 RESID 746 (Y): 0.347 0.308 1.806 0.891 0.554 0.012 RESID 747 (Y): 0.970 0.448 -2.543 0.614 -0.692 -0.370 RESID 748 (Q): 0.069 0.637 0.349 -1.033 0.275 -0.068 RESID 749 (C): -2.671 0.307 -1.677 -1.623 -0.955 -0.083 RESID 750 (H): 0.944 -0.231 -2.696 0.459 -1.038 -0.369 RESID 751 (S): -4.366 -0.516 1.038 -0.431 -1.155 -0.494 RESID 752 (L): 3.436 -0.548 -0.391 2.899 1.156 0.284 RESID 753 (K): 3.123 -0.137 -2.216 -1.239 0.663 0.002 RESID 754 (E): -4.271 0.040 -1.184 -0.235 0.679 -1.020 RESID 755 (S): 0.345 0.196 -3.501 0.198 2.100 -0.440 RESID 756 (F): -1.505 -0.018 0.208 0.519 1.455 0.092 RESID 757 (K): -2.556 -0.050 -0.421 0.695 0.258 0.184 RESID 758 (Q): -2.729 0.094 -0.303 -1.825 -0.875 0.774 RESID 759 (L): 6.087 -0.833 -1.948 -2.257 -1.803 0.027 RESID 760 (D): 1.414 -0.101 -0.696 -2.016 -2.546 -1.404 RESID 761 (T): 3.761 0.079 -1.382 0.847 -0.898 0.376 RESID 762 (T): -0.975 0.103 2.057 1.548 -0.823 -0.746 RESID 763 (L): -2.629 -0.420 -1.509 -0.158 -4.950 -0.085 RESID 764 (K): 5.593 -0.550 0.251 3.021 -0.502 -1.042 RESID 765 (Y): -4.711 0.420 -1.494 -3.101 2.018 -0.244 RESID 766 (P): ----- -0.417 4.115 0.331 ----- ----- RESID 767 (Y): 6.789 -0.449 -2.318 1.449 -1.308 0.389 RESID 768 (K): 1.152 -0.212 -1.093 -0.432 0.609 0.251 RESID 769 (S): -2.752 0.070 0.249 -0.351 1.746 -0.244 RESID 770 (R): -3.339 -0.214 -0.590 1.496 0.383 -0.026 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 105 Average Difference: 0.288 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 113 Average Difference: 0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 108 Average Difference: 0.236 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 109 Average Difference: -0.073 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 107 Average Difference: -0.035 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 105 Average Difference: -0.067 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.277 0.288 RESID 660 (R): HA 4.630 4.630 4.743 -0.113 RESID 660 (R): C 173.529 173.529 173.749 -0.220 RESID 660 (R): CA 53.869 53.869 54.495 -0.626 RESID 660 (R): CB 30.428 30.428 31.386 -0.958 RESID 660 (R): H 8.295 8.295 8.282 0.013 RESID 661 (P): HA 4.672 4.672 4.492 0.180 RESID 662 (P): HA 4.412 4.412 4.493 -0.081 RESID 662 (P): C 177.096 177.096 176.528 0.568 RESID 662 (P): CA 63.296 63.296 63.119 0.177 RESID 662 (P): CB 32.022 32.022 32.176 -0.154 RESID 663 (S): N 116.025 116.025 118.704 -2.679 RESID 663 (S): HA 4.374 4.374 4.598 -0.224 RESID 663 (S): C 174.815 174.815 174.502 0.313 RESID 663 (S): CA 58.797 58.797 57.961 0.836 RESID 663 (S): CB 64.024 64.024 64.214 -0.190 RESID 663 (S): H 8.406 8.406 8.499 -0.093 RESID 664 (R): N 122.062 122.062 123.292 -1.230 RESID 664 (R): HA 4.379 4.379 4.554 -0.175 RESID 664 (R): C 175.958 175.958 175.779 0.179 RESID 664 (R): CA 56.136 56.136 56.183 -0.047 RESID 664 (R): CB 30.712 30.712 30.030 0.682 RESID 664 (R): H 8.371 8.371 8.669 -0.298 RESID 665 (E): N 122.160 122.160 122.683 -0.523 RESID 665 (E): HA 4.313 4.313 4.490 -0.177 RESID 665 (E): C 175.842 175.842 175.405 0.437 RESID 665 (E): CA 56.410 56.410 56.140 0.270 RESID 665 (E): CB 29.972 29.972 30.382 -0.410 RESID 665 (E): H 8.352 8.352 8.708 -0.356 RESID 666 (I): N 123.828 123.828 120.380 3.448 RESID 666 (I): HA 3.840 3.840 4.233 -0.393 RESID 666 (I): C 174.373 174.373 174.763 -0.390 RESID 666 (I): CA 60.927 60.927 60.772 0.155 RESID 666 (I): CB 39.541 39.541 39.869 -0.328 RESID 666 (I): H 7.938 7.938 7.698 0.240 RESID 667 (D): N 124.338 124.338 127.636 -3.298 RESID 667 (D): HA 4.619 4.619 4.817 -0.198 RESID 667 (D): C 177.006 177.006 176.225 0.781 RESID 667 (D): CA 52.052 52.052 53.912 -1.860 RESID 667 (D): CB 40.364 40.364 41.657 -1.293 RESID 667 (D): H 8.111 8.111 8.600 -0.489 RESID 668 (Y): N 125.199 125.199 124.106 1.093 RESID 668 (Y): HA 4.188 4.188 4.489 -0.301 RESID 668 (Y): C 175.947 175.947 177.198 -1.251 RESID 668 (Y): CA 60.683 60.683 59.951 0.732 RESID 668 (Y): CB 36.236 36.236 38.338 -2.102 RESID 668 (Y): H 8.495 8.495 8.833 -0.338 RESID 669 (T): N 108.617 108.617 111.192 -2.575 RESID 669 (T): HA 4.148 4.148 3.613 0.535 RESID 669 (T): C 175.184 175.184 174.981 0.203 RESID 669 (T): CA 65.022 65.022 64.159 0.863 RESID 669 (T): CB 69.280 69.280 67.808 1.472 RESID 669 (T): H 8.011 8.011 7.926 0.085 RESID 670 (A): N 121.275 121.275 122.861 -1.586 RESID 670 (A): HA 4.076 4.076 3.993 0.083 RESID 670 (A): C 177.815 177.815 177.230 0.585 RESID 670 (A): CA 52.556 52.556 53.147 -0.591 RESID 670 (A): CB 18.874 18.874 18.863 0.011 RESID 670 (A): H 7.411 7.411 7.105 0.306 RESID 671 (Y): N 117.883 117.883 116.991 0.892 RESID 671 (Y): HA 4.301 4.301 4.200 0.101 RESID 671 (Y): C 176.698 176.698 174.957 1.741 RESID 671 (Y): CA 56.986 56.986 55.625 1.361 RESID 671 (Y): CB 36.815 36.815 36.521 0.294 RESID 671 (Y): H 7.538 7.538 6.843 0.695 RESID 672 (P): HA 4.356 4.356 4.211 0.145 RESID 672 (P): C 173.452 173.452 176.321 -2.869 RESID 672 (P): CA 64.323 64.323 63.968 0.355 RESID 672 (P): CB 31.223 31.223 31.778 -0.555 RESID 673 (W): N 110.044 110.044 114.037 -3.993 RESID 673 (W): HA 4.792 4.792 4.731 0.061 RESID 673 (W): C 175.577 175.577 174.272 1.305 RESID 673 (W): CA 53.157 53.157 54.814 -1.657 RESID 673 (W): CB 32.373 32.373 28.929 3.444 RESID 673 (W): H 6.229 6.229 7.215 -0.986 RESID 674 (F): N 123.205 123.205 123.322 -0.117 RESID 674 (F): HA 5.171 5.171 5.126 0.045 RESID 674 (F): C 174.832 174.832 174.036 0.796 RESID 674 (F): CA 59.872 59.872 56.748 3.124 RESID 674 (F): CB 40.208 40.208 40.961 -0.753 RESID 674 (F): H 7.625 7.625 7.503 0.122 RESID 675 (A): N 130.669 130.669 130.792 -0.123 RESID 675 (A): HA 4.948 4.948 4.947 0.001 RESID 675 (A): C 177.266 177.266 176.130 1.136 RESID 675 (A): CA 51.268 51.268 50.085 1.183 RESID 675 (A): CB 22.428 22.428 22.061 0.367 RESID 675 (A): H 9.097 9.097 8.229 0.868 RESID 676 (G): C 174.230 174.230 174.640 -0.410 RESID 676 (G): CA 46.930 46.930 44.988 1.942 RESID 677 (N): N 124.910 124.910 120.820 4.090 RESID 677 (N): HA 4.894 4.894 4.782 0.112 RESID 677 (N): C 174.597 174.597 175.127 -0.530 RESID 677 (N): CA 52.942 52.942 53.129 -0.187 RESID 677 (N): CB 36.959 36.959 37.369 -0.410 RESID 677 (N): H 8.682 8.682 8.468 0.214 RESID 678 (M): N 122.347 122.347 121.906 0.441 RESID 678 (M): HA 4.115 4.115 4.358 -0.243 RESID 678 (M): C 175.451 175.451 175.464 -0.013 RESID 678 (M): CA 56.675 56.675 56.317 0.358 RESID 678 (M): CB 35.208 35.208 33.978 1.230 RESID 678 (M): H 7.006 7.006 7.771 -0.765 RESID 679 (E): N 124.989 124.989 119.111 5.878 RESID 679 (E): HA 4.291 4.291 4.568 -0.277 RESID 679 (E): C 178.232 178.232 176.597 1.635 RESID 679 (E): CA 56.127 56.127 55.533 0.594 RESID 679 (E): CB 30.932 30.932 30.751 0.181 RESID 679 (E): H 8.761 8.761 8.354 0.407 RESID 680 (R): N 125.521 125.521 122.645 2.876 RESID 680 (R): HA 3.336 3.336 4.047 -0.711 RESID 680 (R): C 177.707 177.707 178.618 -0.911 RESID 680 (R): CA 61.044 61.044 59.623 1.421 RESID 680 (R): CB 30.057 30.057 30.083 -0.026 RESID 680 (R): H 9.406 9.406 8.711 0.695 RESID 681 (Q): N 117.320 117.320 118.123 -0.803 RESID 681 (Q): HA 4.065 4.065 4.028 0.037 RESID 681 (Q): C 178.317 178.317 178.360 -0.043 RESID 681 (Q): CA 59.751 59.751 59.215 0.536 RESID 681 (Q): CB 27.784 27.784 28.020 -0.236 RESID 681 (Q): H 9.048 9.048 8.724 0.324 RESID 682 (Q): N 117.909 117.909 119.258 -1.349 RESID 682 (Q): HA 4.121 4.121 4.010 0.111 RESID 682 (Q): C 178.190 178.190 178.332 -0.142 RESID 682 (Q): CA 58.743 58.743 59.669 -0.926 RESID 682 (Q): CB 28.315 28.315 28.617 -0.302 RESID 682 (Q): H 7.182 7.182 8.364 -1.182 RESID 683 (T): N 117.007 117.007 116.294 0.713 RESID 683 (T): HA 3.681 3.681 3.918 -0.237 RESID 683 (T): C 175.786 175.786 176.576 -0.790 RESID 683 (T): CA 67.702 67.702 67.803 -0.101 RESID 683 (T): CB 68.000 68.000 68.534 -0.534 RESID 683 (T): H 7.903 7.903 8.271 -0.368 RESID 684 (D): N 122.824 122.824 121.148 1.676 RESID 684 (D): HA 4.280 4.280 4.438 -0.158 RESID 684 (D): C 178.269 178.269 178.351 -0.082 RESID 684 (D): CA 58.136 58.136 57.290 0.846 RESID 684 (D): CB 40.178 40.178 41.100 -0.922 RESID 684 (D): H 8.430 8.430 7.955 0.475 RESID 685 (N): N 115.634 115.634 118.623 -2.989 RESID 685 (N): HA 4.359 4.359 4.509 -0.150 RESID 685 (N): C 177.065 177.065 178.227 -1.162 RESID 685 (N): CA 55.911 55.911 55.937 -0.026 RESID 685 (N): CB 38.506 38.506 38.617 -0.111 RESID 685 (N): H 7.647 7.647 8.242 -0.595 RESID 686 (L): N 120.594 120.594 121.559 -0.965 RESID 686 (L): HA 4.229 4.229 4.118 0.111 RESID 686 (L): C 179.502 179.502 178.544 0.958 RESID 686 (L): CA 57.980 57.980 58.449 -0.469 RESID 686 (L): CB 43.103 43.103 42.315 0.788 RESID 686 (L): H 8.093 8.093 8.576 -0.483 RESID 687 (L): N 115.149 115.149 116.942 -1.793 RESID 687 (L): HA 4.082 4.082 4.158 -0.076 RESID 687 (L): C 178.910 178.910 178.756 0.154 RESID 687 (L): CA 56.917 56.917 56.867 0.050 RESID 687 (L): CB 42.898 42.898 41.758 1.140 RESID 687 (L): H 8.386 8.386 7.782 0.604 RESID 688 (K): N 118.086 118.086 116.941 1.145 RESID 688 (K): HA 3.738 3.738 4.073 -0.335 RESID 688 (K): C 177.312 177.312 178.572 -1.260 RESID 688 (K): CA 60.509 60.509 58.819 1.690 RESID 688 (K): CB 32.090 32.090 32.344 -0.254 RESID 688 (K): H 7.752 7.752 7.984 -0.232 RESID 689 (S): N 111.134 111.134 112.707 -1.573 RESID 689 (S): HA 4.460 4.460 4.326 0.134 RESID 689 (S): C 174.501 174.501 175.258 -0.757 RESID 689 (S): CA 58.559 58.559 59.981 -1.422 RESID 689 (S): CB 63.528 63.528 63.593 -0.064 RESID 689 (S): H 7.629 7.629 7.656 -0.027 RESID 690 (H): N 120.218 120.218 120.359 -0.141 RESID 690 (H): HA 4.656 4.656 4.537 0.119 RESID 690 (H): C 173.855 173.855 174.333 -0.478 RESID 690 (H): CA 56.219 56.219 56.819 -0.600 RESID 690 (H): CB 31.924 31.924 30.694 1.230 RESID 690 (H): H 7.701 7.701 7.573 0.128 RESID 691 (A): N 120.317 120.317 121.952 -1.635 RESID 691 (A): HA 4.331 4.331 4.526 -0.195 RESID 691 (A): C 179.494 179.494 177.432 2.062 RESID 691 (A): CA 51.850 51.850 51.397 0.453 RESID 691 (A): CB 20.045 20.045 20.427 -0.382 RESID 691 (A): H 8.453 8.453 8.510 -0.057 RESID 692 (S): N 117.274 117.274 116.061 1.213 RESID 692 (S): HA 4.089 4.089 4.181 -0.092 RESID 692 (S): C 175.336 175.336 175.794 -0.458 RESID 692 (S): CA 60.531 60.531 61.063 -0.532 RESID 692 (S): CB 63.308 63.308 63.060 0.248 RESID 692 (S): H 8.997 8.997 8.447 0.550 RESID 693 (G): N 113.573 113.573 115.175 -1.602 RESID 693 (G): C 174.808 174.808 173.256 1.552 RESID 693 (G): CA 44.859 44.859 44.978 -0.119 RESID 693 (G): H 9.926 9.926 9.090 0.836 RESID 694 (T): N 121.076 121.076 118.301 2.775 RESID 694 (T): HA 5.962 5.962 5.755 0.207 RESID 694 (T): C 173.297 173.297 173.631 -0.334 RESID 694 (T): CA 63.612 63.612 61.991 1.621 RESID 694 (T): CB 68.317 68.317 70.239 -1.922 RESID 694 (T): H 8.291 8.291 7.512 0.779 RESID 695 (Y): N 123.616 123.616 124.345 -0.729 RESID 695 (Y): HA 6.041 6.041 5.666 0.375 RESID 695 (Y): C 171.831 171.831 173.052 -1.221 RESID 695 (Y): CA 55.305 55.305 54.702 0.603 RESID 695 (Y): CB 44.359 44.359 42.012 2.347 RESID 695 (Y): H 8.805 8.805 8.873 -0.068 RESID 696 (L): N 115.449 115.449 116.163 -0.714 RESID 696 (L): HA 5.159 5.159 4.870 0.289 RESID 696 (L): C 174.331 174.331 174.538 -0.207 RESID 696 (L): CA 53.857 53.857 55.018 -1.161 RESID 696 (L): CB 46.893 46.893 45.668 1.225 RESID 696 (L): H 9.105 9.105 8.235 0.870 RESID 697 (I): N 121.911 121.911 122.249 -0.338 RESID 697 (I): HA 5.419 5.419 4.462 0.957 RESID 697 (I): C 173.476 173.476 174.920 -1.444 RESID 697 (I): CA 59.925 59.925 60.746 -0.821 RESID 697 (I): CB 38.929 38.929 39.434 -0.505 RESID 697 (I): H 9.313 9.313 8.381 0.932 RESID 698 (R): N 122.878 122.878 125.900 -3.022 RESID 698 (R): HA 5.292 5.292 4.930 0.362 RESID 698 (R): C 174.308 174.308 175.137 -0.829 RESID 698 (R): CA 51.744 51.744 53.733 -1.989 RESID 698 (R): CB 33.517 33.517 32.476 1.041 RESID 698 (R): H 9.185 9.185 9.063 0.122 RESID 699 (E): N 122.405 122.405 122.572 -0.167 RESID 699 (E): HA 4.897 4.897 3.978 0.919 RESID 699 (E): C 176.242 176.242 175.506 0.736 RESID 699 (E): CA 55.526 55.526 56.978 -1.452 RESID 699 (E): CB 32.133 32.133 30.796 1.337 RESID 699 (E): H 8.634 8.634 8.159 0.475 RESID 700 (R): N 125.045 125.045 125.910 -0.865 RESID 700 (R): HA 4.694 4.694 4.910 -0.216 RESID 700 (R): CB 31.573 31.573 31.276 0.297 RESID 700 (R): H 8.639 8.639 7.627 1.012 RESID 701 (P): HA 4.414 4.414 4.331 0.083 RESID 701 (P): CA 63.411 63.411 63.019 0.392 RESID 701 (P): CB 30.498 30.498 31.117 -0.619 RESID 702 (A): N 122.925 122.925 127.472 -4.547 RESID 702 (A): HA 4.322 4.322 4.566 -0.244 RESID 702 (A): C 176.610 176.610 176.863 -0.253 RESID 702 (A): CA 51.802 51.802 50.571 1.231 RESID 702 (A): CB 20.391 20.391 21.507 -1.116 RESID 702 (A): H 7.888 7.888 7.684 0.204 RESID 703 (E): N 118.799 118.799 120.414 -1.615 RESID 703 (E): HA 4.237 4.237 4.154 0.083 RESID 703 (E): C 176.717 176.717 177.695 -0.978 RESID 703 (E): CA 56.901 56.901 58.487 -1.586 RESID 703 (E): CB 30.086 30.086 29.568 0.518 RESID 703 (E): H 7.947 7.947 8.889 -0.942 RESID 704 (A): N 120.631 120.631 121.624 -0.993 RESID 704 (A): HA 4.415 4.415 4.293 0.122 RESID 704 (A): C 178.411 178.411 176.934 1.477 RESID 704 (A): CA 54.208 54.208 53.688 0.520 RESID 704 (A): CB 19.243 19.243 19.210 0.033 RESID 704 (A): H 8.643 8.643 7.965 0.678 RESID 705 (E): N 119.341 119.341 117.023 2.318 RESID 705 (E): HA 4.856 4.856 5.073 -0.217 RESID 705 (E): C 176.013 176.013 175.966 0.047 RESID 705 (E): CA 54.858 54.858 55.811 -0.953 RESID 705 (E): CB 26.834 26.834 30.505 -3.671 RESID 705 (E): H 7.635 7.635 8.105 -0.470 RESID 706 (R): N 120.355 120.355 121.844 -1.489 RESID 706 (R): HA 3.965 3.965 4.510 -0.545 RESID 706 (R): C 175.117 175.117 175.128 -0.011 RESID 706 (R): CA 58.155 58.155 55.678 2.477 RESID 706 (R): CB 31.691 31.691 33.268 -1.577 RESID 706 (R): H 7.971 7.971 8.296 -0.325 RESID 707 (F): N 112.251 112.251 116.857 -4.606 RESID 707 (F): HA 5.905 5.905 4.905 1.000 RESID 707 (F): C 173.875 173.875 173.597 0.278 RESID 707 (F): CA 54.809 54.809 56.726 -1.917 RESID 707 (F): CB 43.075 43.075 44.150 -1.075 RESID 707 (F): H 7.857 7.857 7.468 0.389 RESID 708 (A): N 118.730 118.730 123.218 -4.488 RESID 708 (A): HA 5.454 5.454 5.197 0.257 RESID 708 (A): C 176.479 176.479 175.566 0.913 RESID 708 (A): CA 50.842 50.842 51.193 -0.351 RESID 708 (A): CB 21.718 21.718 21.232 0.486 RESID 708 (A): H 9.205 9.205 9.289 -0.084 RESID 709 (I): N 120.037 120.037 124.705 -4.668 RESID 709 (I): HA 4.746 4.746 4.833 -0.087 RESID 709 (I): C 175.120 175.120 175.173 -0.053 RESID 709 (I): CA 60.723 60.723 60.445 0.278 RESID 709 (I): CB 40.300 40.300 40.511 -0.211 RESID 709 (I): H 9.262 9.262 9.120 0.142 RESID 710 (S): N 125.087 125.087 118.588 6.499 RESID 710 (S): HA 5.468 5.468 5.028 0.440 RESID 710 (S): C 172.060 172.060 172.730 -0.670 RESID 710 (S): CA 57.761 57.761 56.772 0.989 RESID 710 (S): CB 65.210 65.210 64.786 0.424 RESID 710 (S): H 9.205 9.205 8.937 0.268 RESID 711 (I): N 121.753 121.753 126.777 -5.024 RESID 711 (I): HA 5.195 5.195 5.110 0.085 RESID 711 (I): C 173.070 173.070 173.388 -0.318 RESID 711 (I): CA 57.755 57.755 58.798 -1.044 RESID 711 (I): CB 43.357 43.357 42.592 0.765 RESID 711 (I): H 8.989 8.989 8.055 0.934 RESID 712 (K): N 128.758 128.758 128.126 0.632 RESID 712 (K): HA 4.787 4.787 5.086 -0.299 RESID 712 (K): C 174.899 174.899 174.748 0.151 RESID 712 (K): CA 54.367 54.367 54.918 -0.551 RESID 712 (K): CB 33.358 33.358 33.808 -0.450 RESID 712 (K): H 8.894 8.894 9.013 -0.119 RESID 713 (F): N 130.369 130.369 127.004 3.365 RESID 713 (F): HA 4.947 4.947 4.797 0.150 RESID 713 (F): C 174.238 174.238 173.893 0.345 RESID 713 (F): CA 58.165 58.165 57.151 1.014 RESID 713 (F): CB 41.804 41.804 43.291 -1.487 RESID 713 (F): H 9.464 9.464 9.202 0.262 RESID 714 (N): N 125.719 125.719 125.808 -0.089 RESID 714 (N): HA 3.941 3.941 4.148 -0.207 RESID 714 (N): C 174.003 174.003 174.857 -0.854 RESID 714 (N): CA 55.230 55.230 53.791 1.439 RESID 714 (N): CB 36.140 36.140 37.069 -0.929 RESID 714 (N): H 8.411 8.411 8.840 -0.429 RESID 715 (D): N 117.904 117.904 113.234 4.670 RESID 715 (D): HA 4.621 4.621 4.315 0.306 RESID 715 (D): C 174.858 174.858 174.852 0.006 RESID 715 (D): CA 55.182 55.182 56.146 -0.964 RESID 715 (D): CB 40.886 40.886 40.237 0.649 RESID 715 (D): H 8.542 8.542 8.344 0.198 RESID 716 (E): N 118.707 118.707 117.353 1.354 RESID 716 (E): HA 4.710 4.710 4.640 0.070 RESID 716 (E): C 173.755 173.755 174.728 -0.973 RESID 716 (E): CA 55.047 55.047 55.178 -0.131 RESID 716 (E): CB 34.286 34.286 33.761 0.525 RESID 716 (E): H 7.889 7.889 7.612 0.277 RESID 717 (V): N 120.720 120.720 124.154 -3.434 RESID 717 (V): HA 4.430 4.430 4.362 0.068 RESID 717 (V): C 175.071 175.071 176.296 -1.225 RESID 717 (V): CA 62.139 62.139 61.864 0.275 RESID 717 (V): CB 32.071 32.071 32.255 -0.185 RESID 717 (V): H 8.536 8.536 8.587 -0.051 RESID 718 (K): N 126.403 126.403 126.127 0.276 RESID 718 (K): HA 4.555 4.555 4.788 -0.233 RESID 718 (K): C 174.578 174.578 174.908 -0.330 RESID 718 (K): CA 53.117 53.117 53.881 -0.764 RESID 718 (K): CB 34.906 34.906 35.318 -0.412 RESID 718 (K): H 8.879 8.879 9.024 -0.145 RESID 719 (H): N 118.939 118.939 118.284 0.655 RESID 719 (H): HA 5.510 5.510 5.457 0.053 RESID 719 (H): C 174.482 174.482 174.901 -0.419 RESID 719 (H): CA 55.418 55.418 55.237 0.181 RESID 719 (H): CB 35.249 35.249 32.887 2.362 RESID 719 (H): H 8.846 8.846 8.436 0.410 RESID 720 (I): N 124.690 124.690 124.369 0.321 RESID 720 (I): HA 4.508 4.508 4.394 0.114 RESID 720 (I): C 176.221 176.221 174.553 1.668 RESID 720 (I): CA 60.283 60.283 60.248 0.035 RESID 720 (I): CB 43.022 43.022 39.852 3.171 RESID 720 (I): H 9.704 9.704 9.216 0.488 RESID 721 (K): N 126.432 126.432 128.224 -1.792 RESID 721 (K): HA 4.135 4.135 4.700 -0.565 RESID 721 (K): C 174.783 174.783 175.719 -0.936 RESID 721 (K): CA 58.478 58.478 55.910 2.568 RESID 721 (K): CB 33.853 33.853 33.403 0.450 RESID 721 (K): H 9.100 9.100 8.629 0.471 RESID 722 (V): N 123.306 123.306 122.374 0.932 RESID 722 (V): HA 4.258 4.258 4.270 -0.012 RESID 722 (V): C 174.284 174.284 174.670 -0.386 RESID 722 (V): CA 61.293 61.293 60.774 0.519 RESID 722 (V): CB 32.546 32.546 32.583 -0.037 RESID 722 (V): H 8.441 8.441 8.869 -0.428 RESID 723 (V): N 126.508 126.508 126.199 0.309 RESID 723 (V): HA 4.282 4.282 4.721 -0.439 RESID 723 (V): C 174.127 174.127 174.654 -0.527 RESID 723 (V): CA 61.600 61.600 59.997 1.603 RESID 723 (V): CB 33.717 33.717 33.864 -0.147 RESID 723 (V): H 8.462 8.462 9.042 -0.580 RESID 724 (E): N 126.016 126.016 126.800 -0.784 RESID 724 (E): HA 5.226 5.226 4.907 0.319 RESID 724 (E): C 175.409 175.409 175.230 0.179 RESID 724 (E): CA 54.751 54.751 55.046 -0.295 RESID 724 (E): CB 32.457 32.457 32.050 0.407 RESID 724 (E): H 8.619 8.619 8.130 0.489 RESID 725 (K): N 125.813 125.813 126.824 -1.011 RESID 725 (K): HA 4.497 4.497 4.679 -0.182 RESID 725 (K): C 175.635 175.635 176.395 -0.760 RESID 725 (K): CA 56.423 56.423 54.962 1.461 RESID 725 (K): CB 35.298 35.298 34.443 0.855 RESID 725 (K): H 8.740 8.740 8.601 0.139 RESID 726 (D): N 126.958 126.958 124.100 2.858 RESID 726 (D): HA 4.231 4.231 4.258 -0.027 RESID 726 (D): C 174.341 174.341 176.122 -1.781 RESID 726 (D): CA 56.253 56.253 56.982 -0.729 RESID 726 (D): CB 39.499 39.499 40.436 -0.937 RESID 726 (D): H 9.499 9.499 9.059 0.440 RESID 727 (N): N 110.214 110.214 117.429 -7.215 RESID 727 (N): HA 4.265 4.265 4.663 -0.398 RESID 727 (N): C 173.779 173.779 172.752 1.027 RESID 727 (N): CA 54.689 54.689 52.465 2.224 RESID 727 (N): CB 37.488 37.488 40.143 -2.655 RESID 727 (N): H 8.348 8.348 7.778 0.570 RESID 728 (W): N 119.007 119.007 118.579 0.428 RESID 728 (W): HA 5.390 5.390 5.341 0.049 RESID 728 (W): C 174.779 174.779 174.545 0.234 RESID 728 (W): CA 56.826 56.826 55.689 1.137 RESID 728 (W): CB 33.555 33.555 31.681 1.874 RESID 728 (W): H 8.063 8.063 8.197 -0.134 RESID 729 (I): N 122.016 122.016 122.640 -0.624 RESID 729 (I): HA 5.600 5.600 4.442 1.158 RESID 729 (I): C 175.184 175.184 174.217 0.967 RESID 729 (I): CA 58.854 58.854 60.232 -1.378 RESID 729 (I): CB 41.596 41.596 40.185 1.411 RESID 729 (I): H 9.378 9.378 8.984 0.394 RESID 730 (H): N 121.306 121.306 123.679 -2.373 RESID 730 (H): HA 5.218 5.218 5.157 0.061 RESID 730 (H): C 173.714 173.714 174.113 -0.399 RESID 730 (H): CA 56.642 56.642 55.851 0.791 RESID 730 (H): CB 32.505 32.505 31.651 0.854 RESID 730 (H): H 9.048 9.048 8.138 0.910 RESID 731 (I): N 112.643 112.643 113.773 -1.130 RESID 731 (I): HA 4.937 4.937 4.768 0.169 RESID 731 (I): C 175.442 175.442 175.557 -0.115 RESID 731 (I): CA 62.678 62.678 61.705 0.973 RESID 731 (I): CB 39.406 39.406 39.581 -0.175 RESID 731 (I): H 9.499 9.499 8.632 0.867 RESID 732 (T): N 115.752 115.752 112.930 2.822 RESID 732 (T): HA 4.812 4.812 4.474 0.338 RESID 732 (T): C 173.575 173.575 173.884 -0.309 RESID 732 (T): CA 58.650 58.650 59.666 -1.016 RESID 732 (T): CB 70.177 70.177 71.295 -1.118 RESID 732 (T): H 8.364 8.364 7.881 0.483 RESID 733 (E): N 124.910 124.910 119.043 5.867 RESID 733 (E): HA 2.973 2.973 4.438 -1.465 RESID 733 (E): C 175.609 175.609 175.100 0.509 RESID 733 (E): CA 58.662 58.662 56.428 2.235 RESID 733 (E): CB 28.963 28.963 29.102 -0.139 RESID 733 (E): H 8.754 8.754 8.718 0.036 RESID 734 (A): N 117.847 117.847 122.029 -4.182 RESID 734 (A): HA 3.940 3.940 4.304 -0.364 RESID 734 (A): C 177.033 177.033 176.720 0.313 RESID 734 (A): CA 53.174 53.174 52.771 0.403 RESID 734 (A): CB 19.493 19.493 20.595 -1.102 RESID 734 (A): H 7.538 7.538 7.707 -0.169 RESID 735 (K): N 119.518 119.518 121.162 -1.644 RESID 735 (K): HA 4.111 4.111 4.087 0.024 RESID 735 (K): C 171.953 171.953 174.927 -2.974 RESID 735 (K): CA 54.699 54.699 55.614 -0.915 RESID 735 (K): CB 33.285 33.285 32.935 0.350 RESID 735 (K): H 7.326 7.326 7.588 -0.262 RESID 736 (K): N 123.200 123.200 122.060 1.140 RESID 736 (K): HA 4.731 4.731 4.233 0.498 RESID 736 (K): C 175.123 175.123 175.407 -0.284 RESID 736 (K): CA 55.110 55.110 55.482 -0.372 RESID 736 (K): CB 34.970 34.970 33.578 1.392 RESID 736 (K): H 7.893 7.893 7.944 -0.051 RESID 737 (F): N 117.916 117.916 124.041 -6.125 RESID 737 (F): HA 4.994 4.994 4.900 0.094 RESID 737 (F): C 175.595 175.595 176.952 -1.357 RESID 737 (F): CA 56.941 56.941 55.746 1.195 RESID 737 (F): CB 43.413 43.413 41.153 2.260 RESID 737 (F): H 9.121 9.121 8.593 0.528 RESID 738 (D): N 119.341 119.341 118.224 1.117 RESID 738 (D): HA 4.749 4.749 4.967 -0.218 RESID 738 (D): C 176.035 176.035 176.275 -0.240 RESID 738 (D): CA 55.712 55.712 54.509 1.203 RESID 738 (D): CB 41.709 41.709 42.191 -0.481 RESID 738 (D): H 9.377 9.377 8.821 0.556 RESID 739 (S): N 108.518 108.518 112.050 -3.532 RESID 739 (S): HA 4.694 4.694 4.596 0.098 RESID 739 (S): C 173.791 173.791 173.745 0.046 RESID 739 (S): CA 57.049 57.049 57.864 -0.815 RESID 739 (S): CB 66.839 66.839 64.837 2.002 RESID 739 (S): H 7.447 7.447 7.565 -0.118 RESID 740 (L): N 122.626 122.626 125.851 -3.225 RESID 740 (L): HA 3.811 3.811 4.249 -0.438 RESID 740 (L): C 177.172 177.172 178.040 -0.868 RESID 740 (L): CA 57.469 57.469 58.008 -0.539 RESID 740 (L): CB 40.819 40.819 42.357 -1.538 RESID 740 (L): H 8.969 8.969 8.764 0.205 RESID 741 (L): N 116.575 116.575 120.194 -3.619 RESID 741 (L): HA 3.837 3.837 3.961 -0.124 RESID 741 (L): C 177.492 177.492 178.305 -0.813 RESID 741 (L): CA 58.264 58.264 58.906 -0.642 RESID 741 (L): CB 41.929 41.929 41.610 0.319 RESID 741 (L): H 7.770 7.770 7.821 -0.051 RESID 742 (E): N 116.865 116.865 118.874 -2.009 RESID 742 (E): HA 3.918 3.918 3.951 -0.033 RESID 742 (E): C 178.252 178.252 178.655 -0.403 RESID 742 (E): CA 59.391 59.391 59.525 -0.134 RESID 742 (E): CB 30.459 30.459 29.180 1.279 RESID 742 (E): H 7.585 7.585 7.930 -0.345 RESID 743 (L): N 122.164 122.164 120.200 1.964 RESID 743 (L): HA 2.028 2.028 2.835 -0.807 RESID 743 (L): C 177.335 177.335 178.642 -1.307 RESID 743 (L): CA 58.771 58.771 57.661 1.110 RESID 743 (L): CB 41.827 41.827 41.971 -0.144 RESID 743 (L): H 7.109 7.109 7.216 -0.107 RESID 744 (V): N 119.760 119.760 118.918 0.842 RESID 744 (V): HA 2.853 2.853 3.372 -0.519 RESID 744 (V): C 177.675 177.675 178.215 -0.540 RESID 744 (V): CA 67.113 67.113 67.000 0.113 RESID 744 (V): CB 31.111 31.111 31.101 0.010 RESID 744 (V): H 8.113 8.113 8.276 -0.163 RESID 745 (E): N 116.227 116.227 119.457 -3.230 RESID 745 (E): HA 3.762 3.762 3.840 -0.078 RESID 745 (E): C 179.530 179.530 179.151 0.379 RESID 745 (E): CA 59.438 59.438 59.738 -0.300 RESID 745 (E): CB 29.152 29.152 29.669 -0.517 RESID 745 (E): H 8.182 8.182 8.414 -0.232 RESID 746 (Y): N 120.102 120.102 120.115 -0.013 RESID 746 (Y): HA 4.147 4.147 4.141 0.006 RESID 746 (Y): C 179.970 179.970 178.316 1.654 RESID 746 (Y): CA 62.730 62.730 61.950 0.780 RESID 746 (Y): CB 38.888 38.888 38.344 0.544 RESID 746 (Y): H 7.795 7.795 8.357 -0.562 RESID 747 (Y): N 118.508 118.508 117.651 0.857 RESID 747 (Y): HA 5.101 5.101 4.536 0.565 RESID 747 (Y): C 175.885 175.885 178.613 -2.728 RESID 747 (Y): CA 61.177 61.177 61.411 -0.234 RESID 747 (Y): CB 37.043 37.043 38.009 -0.966 RESID 747 (Y): H 7.798 7.798 8.451 -0.653 RESID 748 (Q): N 118.741 118.741 117.817 0.924 RESID 748 (Q): HA 4.420 4.420 3.872 0.548 RESID 748 (Q): C 177.767 177.767 176.569 1.198 RESID 748 (Q): CA 57.871 57.871 58.547 -0.676 RESID 748 (Q): CB 28.673 28.673 28.700 -0.027 RESID 748 (Q): H 7.925 7.925 7.906 0.019 RESID 749 (C): N 111.312 111.312 114.270 -2.958 RESID 749 (C): HA 4.641 4.641 4.317 0.324 RESID 749 (C): C 173.010 173.010 174.821 -1.811 RESID 749 (C): CA 57.535 57.535 58.496 -0.961 RESID 749 (C): CB 29.179 29.179 29.409 -0.230 RESID 749 (C): H 7.178 7.178 7.300 -0.121 RESID 750 (H): N 120.386 120.386 119.869 0.517 RESID 750 (H): HA 4.368 4.368 4.560 -0.192 RESID 750 (H): C 171.815 171.815 174.584 -2.769 RESID 750 (H): CA 55.168 55.168 55.769 -0.601 RESID 750 (H): CB 29.306 29.306 30.523 -1.217 RESID 750 (H): H 7.540 7.540 7.966 -0.426 RESID 751 (S): N 113.259 113.259 117.372 -4.113 RESID 751 (S): HA 3.812 3.812 4.421 -0.609 RESID 751 (S): C 176.644 176.644 175.991 0.653 RESID 751 (S): CA 58.040 58.040 57.657 0.383 RESID 751 (S): CB 62.954 62.954 63.955 -1.001 RESID 751 (S): H 8.397 8.397 8.808 -0.411 RESID 752 (L): N 127.166 127.166 126.983 0.183 RESID 752 (L): HA 4.140 4.140 4.485 -0.345 RESID 752 (L): C 177.462 177.462 178.322 -0.860 RESID 752 (L): CA 58.300 58.300 57.338 0.962 RESID 752 (L): CB 42.332 42.332 41.857 0.475 RESID 752 (L): H 8.580 8.580 8.621 -0.041 RESID 753 (K): N 122.119 122.119 119.089 3.030 RESID 753 (K): HA 4.440 4.440 4.390 0.050 RESID 753 (K): C 176.253 176.253 178.982 -2.729 RESID 753 (K): CA 57.229 57.229 58.783 -1.554 RESID 753 (K): CB 32.344 32.344 31.757 0.587 RESID 753 (K): H 8.322 8.322 7.553 0.769 RESID 754 (E): N 115.310 115.310 118.823 -3.513 RESID 754 (E): HA 4.137 4.137 4.038 0.099 RESID 754 (E): C 176.704 176.704 177.755 -1.051 RESID 754 (E): CA 58.489 58.489 58.621 -0.132 RESID 754 (E): CB 29.677 29.677 29.433 0.244 RESID 754 (E): H 7.197 7.197 7.886 -0.689 RESID 755 (S): N 113.390 113.390 113.541 -0.151 RESID 755 (S): HA 4.583 4.583 4.283 0.300 RESID 755 (S): C 171.185 171.185 174.897 -3.712 RESID 755 (S): CA 59.569 59.569 59.469 0.100 RESID 755 (S): CB 66.435 66.435 64.403 2.032 RESID 755 (S): H 7.857 7.857 7.826 0.031 RESID 756 (F): N 121.328 121.328 122.760 -1.432 RESID 756 (F): HA 4.765 4.765 4.859 -0.094 RESID 756 (F): C 175.774 175.774 175.733 0.041 RESID 756 (F): CA 56.871 56.871 56.698 0.173 RESID 756 (F): CB 39.711 39.711 39.364 0.347 RESID 756 (F): H 8.409 8.409 8.645 -0.236 RESID 757 (K): N 121.656 121.656 124.856 -3.200 RESID 757 (K): HA 4.113 4.113 4.184 -0.071 RESID 757 (K): C 177.188 177.188 177.475 -0.287 RESID 757 (K): CA 59.736 59.736 59.099 0.637 RESID 757 (K): CB 32.356 32.356 32.157 0.199 RESID 757 (K): H 8.602 8.602 8.796 -0.194 RESID 758 (Q): N 115.783 115.783 117.932 -2.149 RESID 758 (Q): HA 4.383 4.383 4.242 0.141 RESID 758 (Q): C 175.849 175.849 176.233 -0.384 RESID 758 (Q): CA 55.832 55.832 57.358 -1.526 RESID 758 (Q): CB 28.317 28.317 28.973 -0.656 RESID 758 (Q): H 9.139 9.139 8.315 0.824 RESID 759 (L): N 124.876 124.876 119.148 5.728 RESID 759 (L): HA 3.692 3.692 4.669 -0.977 RESID 759 (L): C 173.219 173.219 175.657 -2.438 RESID 759 (L): CA 52.448 52.448 54.822 -2.373 RESID 759 (L): CB 41.988 41.988 43.906 -1.918 RESID 759 (L): H 7.924 7.924 7.789 0.135 RESID 760 (D): N 119.263 119.263 117.337 1.926 RESID 760 (D): HA 4.567 4.567 4.701 -0.134 RESID 760 (D): C 173.570 173.570 174.593 -1.023 RESID 760 (D): CA 51.875 51.875 53.736 -1.861 RESID 760 (D): CB 39.029 39.029 42.130 -3.100 RESID 760 (D): H 6.564 6.564 8.155 -1.591 RESID 761 (T): N 117.311 117.311 113.476 3.835 RESID 761 (T): HA 4.701 4.701 4.294 0.407 RESID 761 (T): C 172.169 172.169 172.449 -0.280 RESID 761 (T): CA 60.491 60.491 59.798 0.693 RESID 761 (T): CB 69.358 69.358 70.226 -0.868 RESID 761 (T): H 7.699 7.699 7.518 0.181 RESID 762 (T): N 114.211 114.211 112.221 1.990 RESID 762 (T): HA 4.603 4.603 4.464 0.139 RESID 762 (T): C 175.647 175.647 172.985 2.662 RESID 762 (T): CA 60.899 60.899 60.049 0.850 RESID 762 (T): CB 70.981 70.981 71.530 -0.549 RESID 762 (T): H 7.300 7.300 7.968 -0.668 RESID 763 (L): N 117.640 117.640 121.273 -3.633 RESID 763 (L): HA 3.523 3.523 3.681 -0.158 RESID 763 (L): C 174.500 174.500 176.160 -1.660 RESID 763 (L): CA 54.155 54.155 55.014 -0.859 RESID 763 (L): CB 35.747 35.747 40.468 -4.721 RESID 763 (L): H 8.113 8.113 8.376 -0.263 RESID 764 (K): N 127.345 127.345 125.226 2.119 RESID 764 (K): HA 4.011 4.011 4.327 -0.316 RESID 764 (K): C 176.781 176.781 175.934 0.847 RESID 764 (K): CA 59.888 59.888 55.874 4.014 RESID 764 (K): CB 35.223 35.223 35.292 -0.069 RESID 764 (K): H 7.181 7.181 8.326 -1.145 RESID 765 (Y): N 115.756 115.756 120.386 -4.630 RESID 765 (Y): HA 5.521 5.521 5.035 0.486 RESID 765 (Y): C 172.106 172.106 173.282 -1.176 RESID 765 (Y): CA 52.621 52.621 55.018 -2.397 RESID 765 (Y): CB 40.518 40.518 38.732 1.786 RESID 765 (Y): H 7.877 7.877 8.148 -0.271 RESID 766 (P): HA 3.673 3.673 4.139 -0.466 RESID 766 (P): C 180.696 180.696 176.424 4.272 RESID 766 (P): CA 62.611 62.611 61.975 0.636 RESID 767 (Y): N 122.570 122.570 114.904 7.666 RESID 767 (Y): HA 3.817 3.817 4.062 -0.245 RESID 767 (Y): C 174.769 174.769 176.895 -2.126 RESID 767 (Y): CA 61.183 61.183 60.684 0.499 RESID 767 (Y): CB 37.467 37.467 37.743 -0.276 RESID 767 (Y): H 8.341 8.341 8.036 0.305 RESID 768 (K): N 118.398 118.398 116.703 1.695 RESID 768 (K): HA 3.942 3.942 4.514 -0.572 RESID 768 (K): C 176.453 176.453 176.563 -0.110 RESID 768 (K): CA 56.901 56.901 56.835 0.066 RESID 768 (K): CB 32.581 32.581 34.536 -1.955 RESID 768 (K): H 6.790 6.790 6.836 -0.046 RESID 769 (S): N 114.260 114.260 114.282 -0.022 RESID 769 (S): HA 4.384 4.384 4.032 0.352 RESID 769 (S): C 174.124 174.124 174.185 -0.061 RESID 769 (S): CA 58.802 58.802 59.220 -0.418 RESID 769 (S): CB 64.206 64.206 62.115 2.091 RESID 769 (S): H 7.769 7.769 7.758 0.011 RESID 770 (R): N 122.485 122.485 117.626 4.859 RESID 770 (R): HA 4.378 4.378 4.026 0.352 RESID 770 (R): C 175.139 175.139 175.928 -0.789 RESID 770 (R): CA 55.628 55.628 57.056 -1.428 RESID 770 (R): CB 30.935 30.935 29.107 1.828 RESID 770 (R): H 8.109 8.109 8.321 -0.212 N HA C CA CB H RESID 661 (P): ----- 0.180 ----- ----- ----- ----- RESID 662 (P): ----- -0.081 0.568 0.177 -0.154 ----- RESID 663 (S): -2.679 -0.224 0.313 0.836 -0.190 -0.093 RESID 664 (R): -1.230 -0.175 0.179 -0.047 0.682 -0.298 RESID 665 (E): -0.523 -0.177 0.437 0.270 -0.410 -0.356 RESID 666 (I): 3.448 -0.393 -0.390 0.155 -0.328 0.240 RESID 667 (D): -3.298 -0.198 0.781 -1.860 -1.293 -0.489 RESID 668 (Y): 1.093 -0.301 -1.251 0.732 -2.102 -0.338 RESID 669 (T): -2.575 0.535 0.203 0.863 1.472 0.085 RESID 670 (A): -1.586 0.083 0.585 -0.591 0.011 0.306 RESID 671 (Y): 0.892 0.101 1.741 1.361 0.294 0.695 RESID 672 (P): ----- 0.145 -2.869 0.355 -0.555 ----- RESID 673 (W): -3.993 0.061 1.305 -1.657 3.444 -0.986 RESID 674 (F): -0.117 0.045 0.796 3.124 -0.753 0.122 RESID 675 (A): -0.123 0.001 1.136 1.183 0.367 0.868 RESID 676 (G): ----- ----- -0.410 1.942 ----- ----- RESID 677 (N): 4.090 0.112 -0.530 -0.187 -0.410 0.214 RESID 678 (M): 0.441 -0.243 -0.013 0.358 1.230 -0.765 RESID 679 (E): 5.878 -0.277 1.635 0.594 0.181 0.407 RESID 680 (R): 2.876 -0.711 -0.911 1.421 -0.026 0.695 RESID 681 (Q): -0.803 0.037 -0.043 0.536 -0.236 0.324 RESID 682 (Q): -1.349 0.111 -0.142 -0.926 -0.302 -1.182 RESID 683 (T): 0.713 -0.237 -0.790 -0.101 -0.534 -0.368 RESID 684 (D): 1.676 -0.158 -0.082 0.846 -0.922 0.475 RESID 685 (N): -2.989 -0.150 -1.162 -0.026 -0.111 -0.595 RESID 686 (L): -0.965 0.111 0.958 -0.469 0.788 -0.483 RESID 687 (L): -1.793 -0.076 0.154 0.050 1.140 0.604 RESID 688 (K): 1.145 -0.335 -1.260 1.690 -0.254 -0.232 RESID 689 (S): -1.573 0.134 -0.757 -1.422 -0.064 -0.027 RESID 690 (H): -0.141 0.119 -0.478 -0.600 1.230 0.128 RESID 691 (A): -1.635 -0.195 2.062 0.453 -0.382 -0.057 RESID 692 (S): 1.213 -0.092 -0.458 -0.532 0.248 0.550 RESID 693 (G): -1.602 ----- 1.552 -0.119 ----- 0.836 RESID 694 (T): 2.775 0.207 -0.334 1.621 -1.922 0.779 RESID 695 (Y): -0.729 0.375 -1.221 0.603 2.347 -0.068 RESID 696 (L): -0.714 0.289 -0.207 -1.161 1.225 0.870 RESID 697 (I): -0.338 0.957 -1.444 -0.821 -0.505 0.932 RESID 698 (R): -3.022 0.362 -0.829 -1.989 1.041 0.122 RESID 699 (E): -0.167 0.919 0.736 -1.452 1.337 0.475 RESID 700 (R): -0.865 -0.216 ----- ----- 0.297 1.012 RESID 701 (P): ----- 0.083 ----- 0.392 -0.619 ----- RESID 702 (A): -4.547 -0.244 -0.253 1.231 -1.116 0.204 RESID 703 (E): -1.615 0.083 -0.978 -1.586 0.518 -0.942 RESID 704 (A): -0.993 0.122 1.477 0.520 0.033 0.678 RESID 705 (E): 2.318 -0.217 0.047 -0.953 -3.671 -0.470 RESID 706 (R): -1.489 -0.545 -0.011 2.477 -1.577 -0.325 RESID 707 (F): -4.606 1.000 0.278 -1.917 -1.075 0.389 RESID 708 (A): -4.488 0.257 0.913 -0.351 0.486 -0.084 RESID 709 (I): -4.668 -0.087 -0.053 0.278 -0.211 0.142 RESID 710 (S): 6.499 0.440 -0.670 0.989 0.424 0.268 RESID 711 (I): -5.024 0.085 -0.318 -1.044 0.765 0.934 RESID 712 (K): 0.632 -0.299 0.151 -0.551 -0.450 -0.119 RESID 713 (F): 3.365 0.150 0.345 1.014 -1.487 0.262 RESID 714 (N): -0.089 -0.207 -0.854 1.439 -0.929 -0.429 RESID 715 (D): 4.670 0.306 0.006 -0.964 0.649 0.198 RESID 716 (E): 1.354 0.070 -0.973 -0.131 0.525 0.277 RESID 717 (V): -3.434 0.068 -1.225 0.275 -0.185 -0.051 RESID 718 (K): 0.276 -0.233 -0.330 -0.764 -0.412 -0.145 RESID 719 (H): 0.655 0.053 -0.419 0.181 2.362 0.410 RESID 720 (I): 0.321 0.114 1.668 0.035 3.171 0.488 RESID 721 (K): -1.792 -0.565 -0.936 2.568 0.450 0.471 RESID 722 (V): 0.932 -0.012 -0.386 0.519 -0.037 -0.428 RESID 723 (V): 0.309 -0.439 -0.527 1.603 -0.147 -0.580 RESID 724 (E): -0.784 0.319 0.179 -0.295 0.407 0.489 RESID 725 (K): -1.011 -0.182 -0.760 1.461 0.855 0.139 RESID 726 (D): 2.858 -0.027 -1.781 -0.729 -0.937 0.440 RESID 727 (N): -7.215 -0.398 1.027 2.224 -2.655 0.570 RESID 728 (W): 0.428 0.049 0.234 1.137 1.874 -0.134 RESID 729 (I): -0.624 1.158 0.967 -1.378 1.411 0.394 RESID 730 (H): -2.373 0.061 -0.399 0.791 0.854 0.910 RESID 731 (I): -1.130 0.169 -0.115 0.973 -0.175 0.867 RESID 732 (T): 2.822 0.338 -0.309 -1.016 -1.118 0.483 RESID 733 (E): 5.867 -1.465 0.509 2.235 -0.139 0.036 RESID 734 (A): -4.182 -0.364 0.313 0.403 -1.102 -0.169 RESID 735 (K): -1.644 0.024 -2.974 -0.915 0.350 -0.262 RESID 736 (K): 1.140 0.498 -0.284 -0.372 1.392 -0.051 RESID 737 (F): -6.125 0.094 -1.357 1.195 2.260 0.528 RESID 738 (D): 1.117 -0.218 -0.240 1.203 -0.481 0.556 RESID 739 (S): -3.532 0.098 0.046 -0.815 2.002 -0.118 RESID 740 (L): -3.225 -0.438 -0.868 -0.539 -1.538 0.205 RESID 741 (L): -3.619 -0.124 -0.813 -0.642 0.319 -0.051 RESID 742 (E): -2.009 -0.033 -0.403 -0.134 1.279 -0.345 RESID 743 (L): 1.964 -0.807 -1.307 1.110 -0.144 -0.107 RESID 744 (V): 0.842 -0.519 -0.540 0.113 0.010 -0.163 RESID 745 (E): -3.230 -0.078 0.379 -0.300 -0.517 -0.232 RESID 746 (Y): -0.013 0.006 1.654 0.780 0.544 -0.562 RESID 747 (Y): 0.857 0.565 -2.728 -0.234 -0.966 -0.653 RESID 748 (Q): 0.924 0.548 1.198 -0.676 -0.027 0.019 RESID 749 (C): -2.958 0.324 -1.811 -0.961 -0.230 -0.121 RESID 750 (H): 0.517 -0.192 -2.769 -0.601 -1.217 -0.426 RESID 751 (S): -4.113 -0.609 0.653 0.383 -1.001 -0.411 RESID 752 (L): 0.183 -0.345 -0.860 0.962 0.475 -0.041 RESID 753 (K): 3.030 0.050 -2.729 -1.554 0.587 0.769 RESID 754 (E): -3.513 0.099 -1.051 -0.132 0.244 -0.689 RESID 755 (S): -0.151 0.300 -3.712 0.100 2.032 0.031 RESID 756 (F): -1.432 -0.094 0.041 0.173 0.347 -0.236 RESID 757 (K): -3.200 -0.071 -0.287 0.637 0.199 -0.194 RESID 758 (Q): -2.149 0.141 -0.384 -1.526 -0.656 0.824 RESID 759 (L): 5.728 -0.977 -2.438 -2.373 -1.918 0.135 RESID 760 (D): 1.926 -0.134 -1.023 -1.861 -3.100 -1.591 RESID 761 (T): 3.835 0.407 -0.280 0.693 -0.868 0.181 RESID 762 (T): 1.990 0.139 2.662 0.850 -0.549 -0.668 RESID 763 (L): -3.633 -0.158 -1.660 -0.859 -4.721 -0.263 RESID 764 (K): 2.119 -0.316 0.847 4.014 -0.069 -1.145 RESID 765 (Y): -4.630 0.486 -1.176 -2.397 1.786 -0.271 RESID 766 (P): ----- -0.466 4.272 0.636 ----- ----- RESID 767 (Y): 7.666 -0.245 -2.126 0.499 -0.276 0.305 RESID 768 (K): 1.695 -0.572 -0.110 0.066 -1.955 -0.046 RESID 769 (S): -0.022 0.352 -0.061 -0.418 2.091 0.011 RESID 770 (R): 4.859 0.352 -0.789 -1.428 1.828 -0.212 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 105 Average Difference: 0.322 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 113 Average Difference: 0.012 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 108 Average Difference: 0.249 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 109 Average Difference: -0.095 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 107 Average Difference: 0.008 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 105 Average Difference: -0.041 +/- 0.511 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.937 -0.372 RESID 660 (R): HA 4.630 4.630 4.267 0.363 RESID 660 (R): C 173.529 173.529 173.337 0.192 RESID 660 (R): CA 53.869 53.869 56.753 -2.884 RESID 660 (R): CB 30.428 30.428 29.529 0.899 RESID 660 (R): H 8.295 8.295 8.573 -0.278 RESID 661 (P): HA 4.672 4.672 4.605 0.067 RESID 662 (P): HA 4.412 4.412 4.506 -0.094 RESID 662 (P): C 177.096 177.096 176.345 0.751 RESID 662 (P): CA 63.296 63.296 63.026 0.270 RESID 662 (P): CB 32.022 32.022 31.714 0.308 RESID 663 (S): N 116.025 116.025 118.274 -2.249 RESID 663 (S): HA 4.374 4.374 4.835 -0.461 RESID 663 (S): C 174.815 174.815 173.378 1.437 RESID 663 (S): CA 58.797 58.797 57.044 1.753 RESID 663 (S): CB 64.024 64.024 65.349 -1.325 RESID 663 (S): H 8.406 8.406 8.217 0.189 RESID 664 (R): N 122.062 122.062 121.604 0.458 RESID 664 (R): HA 4.379 4.379 4.694 -0.315 RESID 664 (R): C 175.958 175.958 175.245 0.713 RESID 664 (R): CA 56.136 56.136 56.010 0.126 RESID 664 (R): CB 30.712 30.712 30.191 0.521 RESID 664 (R): H 8.371 8.371 8.556 -0.185 RESID 665 (E): N 122.160 122.160 124.097 -1.937 RESID 665 (E): HA 4.313 4.313 4.667 -0.354 RESID 665 (E): C 175.842 175.842 175.526 0.316 RESID 665 (E): CA 56.410 56.410 55.583 0.827 RESID 665 (E): CB 29.972 29.972 32.297 -2.325 RESID 665 (E): H 8.352 8.352 8.597 -0.245 RESID 666 (I): N 123.828 123.828 122.719 1.109 RESID 666 (I): HA 3.840 3.840 4.357 -0.517 RESID 666 (I): C 174.373 174.373 175.118 -0.745 RESID 666 (I): CA 60.927 60.927 61.079 -0.152 RESID 666 (I): CB 39.541 39.541 38.792 0.749 RESID 666 (I): H 7.938 7.938 8.572 -0.634 RESID 667 (D): N 124.338 124.338 128.536 -4.198 RESID 667 (D): HA 4.619 4.619 4.722 -0.103 RESID 667 (D): C 177.006 177.006 176.548 0.458 RESID 667 (D): CA 52.052 52.052 54.164 -2.112 RESID 667 (D): CB 40.364 40.364 40.815 -0.451 RESID 667 (D): H 8.111 8.111 8.793 -0.682 RESID 668 (Y): N 125.199 125.199 123.850 1.349 RESID 668 (Y): HA 4.188 4.188 4.219 -0.031 RESID 668 (Y): C 175.947 175.947 176.959 -1.012 RESID 668 (Y): CA 60.683 60.683 60.992 -0.309 RESID 668 (Y): CB 36.236 36.236 37.658 -1.422 RESID 668 (Y): H 8.495 8.495 8.326 0.169 RESID 669 (T): N 108.617 108.617 110.953 -2.336 RESID 669 (T): HA 4.148 4.148 3.613 0.535 RESID 669 (T): C 175.184 175.184 175.601 -0.417 RESID 669 (T): CA 65.022 65.022 64.385 0.637 RESID 669 (T): CB 69.280 69.280 67.703 1.577 RESID 669 (T): H 8.011 8.011 7.754 0.257 RESID 670 (A): N 121.275 121.275 122.626 -1.351 RESID 670 (A): HA 4.076 4.076 3.924 0.152 RESID 670 (A): C 177.815 177.815 177.285 0.530 RESID 670 (A): CA 52.556 52.556 53.351 -0.795 RESID 670 (A): CB 18.874 18.874 18.453 0.421 RESID 670 (A): H 7.411 7.411 7.221 0.190 RESID 671 (Y): N 117.883 117.883 117.332 0.551 RESID 671 (Y): HA 4.301 4.301 4.440 -0.139 RESID 671 (Y): C 176.698 176.698 174.198 2.500 RESID 671 (Y): CA 56.986 56.986 55.193 1.793 RESID 671 (Y): CB 36.815 36.815 37.783 -0.969 RESID 671 (Y): H 7.538 7.538 7.130 0.408 RESID 672 (P): HA 4.356 4.356 4.163 0.193 RESID 672 (P): C 173.452 173.452 175.874 -2.422 RESID 672 (P): CA 64.323 64.323 62.899 1.424 RESID 672 (P): CB 31.223 31.223 32.626 -1.403 RESID 673 (W): N 110.044 110.044 113.013 -2.969 RESID 673 (W): HA 4.792 4.792 4.337 0.455 RESID 673 (W): C 175.577 175.577 174.148 1.429 RESID 673 (W): CA 53.157 53.157 56.992 -3.835 RESID 673 (W): CB 32.373 32.373 26.130 6.243 RESID 673 (W): H 6.229 6.229 8.150 -1.921 RESID 674 (F): N 123.205 123.205 120.932 2.273 RESID 674 (F): HA 5.171 5.171 5.140 0.031 RESID 674 (F): C 174.832 174.832 173.957 0.875 RESID 674 (F): CA 59.872 59.872 56.334 3.538 RESID 674 (F): CB 40.208 40.208 41.153 -0.945 RESID 674 (F): H 7.625 7.625 7.595 0.030 RESID 675 (A): N 130.669 130.669 128.703 1.966 RESID 675 (A): HA 4.948 4.948 5.221 -0.273 RESID 675 (A): C 177.266 177.266 176.347 0.919 RESID 675 (A): CA 51.268 51.268 50.092 1.176 RESID 675 (A): CB 22.428 22.428 21.606 0.822 RESID 675 (A): H 9.097 9.097 8.822 0.275 RESID 676 (G): C 174.230 174.230 173.370 0.860 RESID 676 (G): CA 46.930 46.930 44.636 2.294 RESID 677 (N): N 124.910 124.910 120.292 4.618 RESID 677 (N): HA 4.894 4.894 4.713 0.181 RESID 677 (N): C 174.597 174.597 174.925 -0.328 RESID 677 (N): CA 52.942 52.942 53.414 -0.472 RESID 677 (N): CB 36.959 36.959 37.674 -0.715 RESID 677 (N): H 8.682 8.682 8.550 0.132 RESID 678 (M): N 122.347 122.347 121.927 0.420 RESID 678 (M): HA 4.115 4.115 4.657 -0.542 RESID 678 (M): C 175.451 175.451 175.623 -0.172 RESID 678 (M): CA 56.675 56.675 54.604 2.071 RESID 678 (M): CB 35.208 35.208 35.396 -0.188 RESID 678 (M): H 7.006 7.006 7.906 -0.900 RESID 679 (E): N 124.989 124.989 120.059 4.930 RESID 679 (E): HA 4.291 4.291 4.454 -0.163 RESID 679 (E): C 178.232 178.232 177.584 0.648 RESID 679 (E): CA 56.127 56.127 56.046 0.081 RESID 679 (E): CB 30.932 30.932 30.710 0.222 RESID 679 (E): H 8.761 8.761 8.506 0.255 RESID 680 (R): N 125.521 125.521 123.648 1.873 RESID 680 (R): HA 3.336 3.336 3.947 -0.611 RESID 680 (R): C 177.707 177.707 178.270 -0.563 RESID 680 (R): CA 61.044 61.044 60.002 1.042 RESID 680 (R): CB 30.057 30.057 30.066 -0.009 RESID 680 (R): H 9.406 9.406 8.861 0.545 RESID 681 (Q): N 117.320 117.320 118.317 -0.997 RESID 681 (Q): HA 4.065 4.065 4.079 -0.014 RESID 681 (Q): C 178.317 178.317 178.294 0.023 RESID 681 (Q): CA 59.751 59.751 58.958 0.793 RESID 681 (Q): CB 27.784 27.784 28.166 -0.382 RESID 681 (Q): H 9.048 9.048 8.683 0.365 RESID 682 (Q): N 117.909 117.909 119.508 -1.599 RESID 682 (Q): HA 4.121 4.121 4.131 -0.010 RESID 682 (Q): C 178.190 178.190 178.635 -0.445 RESID 682 (Q): CA 58.743 58.743 59.004 -0.261 RESID 682 (Q): CB 28.315 28.315 28.102 0.214 RESID 682 (Q): H 7.182 7.182 8.329 -1.147 RESID 683 (T): N 117.007 117.007 115.663 1.344 RESID 683 (T): HA 3.681 3.681 3.934 -0.253 RESID 683 (T): C 175.786 175.786 176.622 -0.836 RESID 683 (T): CA 67.702 67.702 67.625 0.077 RESID 683 (T): CB 68.000 68.000 68.123 -0.123 RESID 683 (T): H 7.903 7.903 7.792 0.111 RESID 684 (D): N 122.824 122.824 121.428 1.396 RESID 684 (D): HA 4.280 4.280 4.421 -0.141 RESID 684 (D): C 178.269 178.269 178.495 -0.226 RESID 684 (D): CA 58.136 58.136 57.688 0.448 RESID 684 (D): CB 40.178 40.178 40.910 -0.732 RESID 684 (D): H 8.430 8.430 7.894 0.536 RESID 685 (N): N 115.634 115.634 118.998 -3.364 RESID 685 (N): HA 4.359 4.359 4.504 -0.145 RESID 685 (N): C 177.065 177.065 178.294 -1.229 RESID 685 (N): CA 55.911 55.911 56.059 -0.147 RESID 685 (N): CB 38.506 38.506 38.648 -0.141 RESID 685 (N): H 7.647 7.647 8.346 -0.699 RESID 686 (L): N 120.594 120.594 121.919 -1.325 RESID 686 (L): HA 4.229 4.229 4.175 0.054 RESID 686 (L): C 179.502 179.502 178.824 0.678 RESID 686 (L): CA 57.980 57.980 58.029 -0.049 RESID 686 (L): CB 43.103 43.103 42.429 0.674 RESID 686 (L): H 8.093 8.093 8.580 -0.487 RESID 687 (L): N 115.149 115.149 117.884 -2.735 RESID 687 (L): HA 4.082 4.082 4.116 -0.034 RESID 687 (L): C 178.910 178.910 179.145 -0.235 RESID 687 (L): CA 56.917 56.917 57.302 -0.385 RESID 687 (L): CB 42.898 42.898 41.564 1.334 RESID 687 (L): H 8.386 8.386 8.141 0.245 RESID 688 (K): N 118.086 118.086 118.646 -0.560 RESID 688 (K): HA 3.738 3.738 4.029 -0.291 RESID 688 (K): C 177.312 177.312 179.042 -1.730 RESID 688 (K): CA 60.509 60.509 59.356 1.153 RESID 688 (K): CB 32.090 32.090 32.369 -0.279 RESID 688 (K): H 7.752 7.752 7.894 -0.142 RESID 689 (S): N 111.134 111.134 114.350 -3.216 RESID 689 (S): HA 4.460 4.460 4.252 0.208 RESID 689 (S): C 174.501 174.501 175.205 -0.704 RESID 689 (S): CA 58.559 58.559 60.269 -1.710 RESID 689 (S): CB 63.528 63.528 63.270 0.258 RESID 689 (S): H 7.629 7.629 7.897 -0.268 RESID 690 (H): N 120.218 120.218 121.254 -1.036 RESID 690 (H): HA 4.656 4.656 4.491 0.165 RESID 690 (H): C 173.855 173.855 174.224 -0.369 RESID 690 (H): CA 56.219 56.219 57.249 -1.030 RESID 690 (H): CB 31.924 31.924 30.750 1.174 RESID 690 (H): H 7.701 7.701 7.439 0.262 RESID 691 (A): N 120.317 120.317 121.339 -1.022 RESID 691 (A): HA 4.331 4.331 4.594 -0.263 RESID 691 (A): C 179.494 179.494 176.579 2.915 RESID 691 (A): CA 51.850 51.850 51.376 0.474 RESID 691 (A): CB 20.045 20.045 20.550 -0.505 RESID 691 (A): H 8.453 8.453 8.583 -0.130 RESID 692 (S): N 117.274 117.274 114.491 2.783 RESID 692 (S): HA 4.089 4.089 4.494 -0.405 RESID 692 (S): C 175.336 175.336 175.072 0.264 RESID 692 (S): CA 60.531 60.531 60.262 0.269 RESID 692 (S): CB 63.308 63.308 63.323 -0.015 RESID 692 (S): H 8.997 8.997 8.460 0.537 RESID 693 (G): N 113.573 113.573 113.206 0.367 RESID 693 (G): C 174.808 174.808 174.813 -0.005 RESID 693 (G): CA 44.859 44.859 45.119 -0.260 RESID 693 (G): H 9.926 9.926 9.422 0.504 RESID 694 (T): N 121.076 121.076 121.231 -0.155 RESID 694 (T): HA 5.962 5.962 5.094 0.868 RESID 694 (T): C 173.297 173.297 174.000 -0.703 RESID 694 (T): CA 63.612 63.612 63.952 -0.340 RESID 694 (T): CB 68.317 68.317 68.514 -0.197 RESID 694 (T): H 8.291 8.291 7.514 0.777 RESID 695 (Y): N 123.616 123.616 123.567 0.049 RESID 695 (Y): HA 6.041 6.041 5.750 0.291 RESID 695 (Y): C 171.831 171.831 173.162 -1.331 RESID 695 (Y): CA 55.305 55.305 54.996 0.309 RESID 695 (Y): CB 44.359 44.359 41.944 2.415 RESID 695 (Y): H 8.805 8.805 8.949 -0.144 RESID 696 (L): N 115.449 115.449 115.395 0.054 RESID 696 (L): HA 5.159 5.159 5.197 -0.038 RESID 696 (L): C 174.331 174.331 174.458 -0.127 RESID 696 (L): CA 53.857 53.857 54.904 -1.047 RESID 696 (L): CB 46.893 46.893 46.133 0.761 RESID 696 (L): H 9.105 9.105 9.001 0.104 RESID 697 (I): N 121.911 121.911 119.282 2.629 RESID 697 (I): HA 5.419 5.419 4.845 0.574 RESID 697 (I): C 173.476 173.476 174.963 -1.487 RESID 697 (I): CA 59.925 59.925 60.111 -0.186 RESID 697 (I): CB 38.929 38.929 41.140 -2.211 RESID 697 (I): H 9.313 9.313 7.999 1.314 RESID 698 (R): N 122.878 122.878 123.705 -0.827 RESID 698 (R): HA 5.292 5.292 4.845 0.447 RESID 698 (R): C 174.308 174.308 174.433 -0.125 RESID 698 (R): CA 51.744 51.744 53.739 -1.995 RESID 698 (R): CB 33.517 33.517 33.702 -0.185 RESID 698 (R): H 9.185 9.185 9.061 0.124 RESID 699 (E): N 122.405 122.405 120.133 2.272 RESID 699 (E): HA 4.897 4.897 4.353 0.544 RESID 699 (E): C 176.242 176.242 175.266 0.976 RESID 699 (E): CA 55.526 55.526 56.035 -0.509 RESID 699 (E): CB 32.133 32.133 32.037 0.096 RESID 699 (E): H 8.634 8.634 8.033 0.601 RESID 700 (R): N 125.045 125.045 125.876 -0.831 RESID 700 (R): HA 4.694 4.694 4.624 0.070 RESID 700 (R): CB 31.573 31.573 31.474 0.099 RESID 700 (R): H 8.639 8.639 7.677 0.962 RESID 701 (P): HA 4.414 4.414 4.216 0.198 RESID 701 (P): CA 63.411 63.411 63.436 -0.025 RESID 701 (P): CB 30.498 30.498 31.445 -0.947 RESID 702 (A): N 122.925 122.925 128.406 -5.481 RESID 702 (A): HA 4.322 4.322 4.357 -0.035 RESID 702 (A): C 176.610 176.610 177.072 -0.462 RESID 702 (A): CA 51.802 51.802 51.631 0.171 RESID 702 (A): CB 20.391 20.391 20.864 -0.473 RESID 702 (A): H 7.888 7.888 7.628 0.260 RESID 703 (E): N 118.799 118.799 119.819 -1.020 RESID 703 (E): HA 4.237 4.237 4.201 0.036 RESID 703 (E): C 176.717 176.717 177.760 -1.043 RESID 703 (E): CA 56.901 56.901 58.158 -1.257 RESID 703 (E): CB 30.086 30.086 29.715 0.371 RESID 703 (E): H 7.947 7.947 8.852 -0.905 RESID 704 (A): N 120.631 120.631 122.949 -2.318 RESID 704 (A): HA 4.415 4.415 4.243 0.172 RESID 704 (A): C 178.411 178.411 177.786 0.625 RESID 704 (A): CA 54.208 54.208 54.095 0.113 RESID 704 (A): CB 19.243 19.243 19.122 0.121 RESID 704 (A): H 8.643 8.643 7.961 0.682 RESID 705 (E): N 119.341 119.341 115.843 3.498 RESID 705 (E): HA 4.856 4.856 5.054 -0.198 RESID 705 (E): C 176.013 176.013 175.282 0.731 RESID 705 (E): CA 54.858 54.858 55.494 -0.636 RESID 705 (E): CB 26.834 26.834 31.252 -4.418 RESID 705 (E): H 7.635 7.635 7.998 -0.363 RESID 706 (R): N 120.355 120.355 121.654 -1.299 RESID 706 (R): HA 3.965 3.965 4.354 -0.389 RESID 706 (R): C 175.117 175.117 175.389 -0.272 RESID 706 (R): CA 58.155 58.155 57.473 0.682 RESID 706 (R): CB 31.691 31.691 32.898 -1.207 RESID 706 (R): H 7.971 7.971 7.948 0.023 RESID 707 (F): N 112.251 112.251 114.781 -2.530 RESID 707 (F): HA 5.905 5.905 4.810 1.095 RESID 707 (F): C 173.875 173.875 173.499 0.376 RESID 707 (F): CA 54.809 54.809 56.706 -1.897 RESID 707 (F): CB 43.075 43.075 44.021 -0.946 RESID 707 (F): H 7.857 7.857 7.437 0.420 RESID 708 (A): N 118.730 118.730 121.628 -2.898 RESID 708 (A): HA 5.454 5.454 5.115 0.339 RESID 708 (A): C 176.479 176.479 175.348 1.131 RESID 708 (A): CA 50.842 50.842 51.256 -0.414 RESID 708 (A): CB 21.718 21.718 21.584 0.134 RESID 708 (A): H 9.205 9.205 8.720 0.485 RESID 709 (I): N 120.037 120.037 123.903 -3.866 RESID 709 (I): HA 4.746 4.746 4.742 0.004 RESID 709 (I): C 175.120 175.120 175.569 -0.449 RESID 709 (I): CA 60.723 60.723 60.622 0.101 RESID 709 (I): CB 40.300 40.300 40.252 0.048 RESID 709 (I): H 9.262 9.262 8.868 0.394 RESID 710 (S): N 125.087 125.087 117.839 7.248 RESID 710 (S): HA 5.468 5.468 5.148 0.320 RESID 710 (S): C 172.060 172.060 172.355 -0.295 RESID 710 (S): CA 57.761 57.761 57.343 0.418 RESID 710 (S): CB 65.210 65.210 65.622 -0.412 RESID 710 (S): H 9.205 9.205 8.903 0.302 RESID 711 (I): N 121.753 121.753 124.776 -3.023 RESID 711 (I): HA 5.195 5.195 5.225 -0.030 RESID 711 (I): C 173.070 173.070 172.977 0.093 RESID 711 (I): CA 57.755 57.755 59.438 -1.683 RESID 711 (I): CB 43.357 43.357 42.991 0.366 RESID 711 (I): H 8.989 8.989 8.635 0.354 RESID 712 (K): N 128.758 128.758 128.077 0.681 RESID 712 (K): HA 4.787 4.787 5.050 -0.263 RESID 712 (K): C 174.899 174.899 174.621 0.278 RESID 712 (K): CA 54.367 54.367 54.555 -0.188 RESID 712 (K): CB 33.358 33.358 33.649 -0.291 RESID 712 (K): H 8.894 8.894 8.913 -0.019 RESID 713 (F): N 130.369 130.369 126.605 3.764 RESID 713 (F): HA 4.947 4.947 4.847 0.100 RESID 713 (F): C 174.238 174.238 173.708 0.530 RESID 713 (F): CA 58.165 58.165 57.468 0.697 RESID 713 (F): CB 41.804 41.804 43.460 -1.656 RESID 713 (F): H 9.464 9.464 8.785 0.679 RESID 714 (N): N 125.719 125.719 119.920 5.799 RESID 714 (N): HA 3.941 3.941 3.937 0.004 RESID 714 (N): C 174.003 174.003 174.179 -0.176 RESID 714 (N): CA 55.230 55.230 53.682 1.548 RESID 714 (N): CB 36.140 36.140 36.257 -0.117 RESID 714 (N): H 8.411 8.411 8.035 0.376 RESID 715 (D): N 117.904 117.904 113.283 4.621 RESID 715 (D): HA 4.621 4.621 4.186 0.435 RESID 715 (D): C 174.858 174.858 174.415 0.443 RESID 715 (D): CA 55.182 55.182 56.062 -0.880 RESID 715 (D): CB 40.886 40.886 39.958 0.928 RESID 715 (D): H 8.542 8.542 8.160 0.382 RESID 716 (E): N 118.707 118.707 115.981 2.726 RESID 716 (E): HA 4.710 4.710 4.603 0.107 RESID 716 (E): C 173.755 173.755 174.761 -1.006 RESID 716 (E): CA 55.047 55.047 55.584 -0.537 RESID 716 (E): CB 34.286 34.286 33.595 0.691 RESID 716 (E): H 7.889 7.889 7.902 -0.014 RESID 717 (V): N 120.720 120.720 125.829 -5.109 RESID 717 (V): HA 4.430 4.430 4.074 0.356 RESID 717 (V): C 175.071 175.071 176.191 -1.120 RESID 717 (V): CA 62.139 62.139 63.268 -1.129 RESID 717 (V): CB 32.071 32.071 32.208 -0.137 RESID 717 (V): H 8.536 8.536 8.609 -0.073 RESID 718 (K): N 126.403 126.403 126.945 -0.542 RESID 718 (K): HA 4.555 4.555 4.756 -0.201 RESID 718 (K): C 174.578 174.578 174.403 0.175 RESID 718 (K): CA 53.117 53.117 54.317 -1.200 RESID 718 (K): CB 34.906 34.906 36.548 -1.642 RESID 718 (K): H 8.879 8.879 8.674 0.205 RESID 719 (H): N 118.939 118.939 118.290 0.649 RESID 719 (H): HA 5.510 5.510 5.290 0.220 RESID 719 (H): C 174.482 174.482 174.673 -0.191 RESID 719 (H): CA 55.418 55.418 55.141 0.277 RESID 719 (H): CB 35.249 35.249 33.157 2.092 RESID 719 (H): H 8.846 8.846 8.364 0.482 RESID 720 (I): N 124.690 124.690 123.309 1.381 RESID 720 (I): HA 4.508 4.508 4.368 0.140 RESID 720 (I): C 176.221 176.221 174.982 1.239 RESID 720 (I): CA 60.283 60.283 60.315 -0.032 RESID 720 (I): CB 43.022 43.022 40.024 2.998 RESID 720 (I): H 9.704 9.704 9.193 0.511 RESID 721 (K): N 126.432 126.432 127.550 -1.118 RESID 721 (K): HA 4.135 4.135 4.310 -0.175 RESID 721 (K): C 174.783 174.783 175.815 -1.032 RESID 721 (K): CA 58.478 58.478 57.083 1.395 RESID 721 (K): CB 33.853 33.853 33.052 0.801 RESID 721 (K): H 9.100 9.100 8.760 0.340 RESID 722 (V): N 123.306 123.306 123.116 0.190 RESID 722 (V): HA 4.258 4.258 4.210 0.048 RESID 722 (V): C 174.284 174.284 174.377 -0.093 RESID 722 (V): CA 61.293 61.293 61.616 -0.323 RESID 722 (V): CB 32.546 32.546 33.215 -0.669 RESID 722 (V): H 8.441 8.441 8.007 0.434 RESID 723 (V): N 126.508 126.508 126.809 -0.301 RESID 723 (V): HA 4.282 4.282 4.618 -0.336 RESID 723 (V): C 174.127 174.127 174.614 -0.487 RESID 723 (V): CA 61.600 61.600 59.705 1.895 RESID 723 (V): CB 33.717 33.717 32.407 1.310 RESID 723 (V): H 8.462 8.462 8.466 -0.004 RESID 724 (E): N 126.016 126.016 128.707 -2.691 RESID 724 (E): HA 5.226 5.226 4.965 0.261 RESID 724 (E): C 175.409 175.409 175.238 0.171 RESID 724 (E): CA 54.751 54.751 55.093 -0.342 RESID 724 (E): CB 32.457 32.457 31.431 1.026 RESID 724 (E): H 8.619 8.619 8.712 -0.093 RESID 725 (K): N 125.813 125.813 124.831 0.982 RESID 725 (K): HA 4.497 4.497 4.488 0.009 RESID 725 (K): C 175.635 175.635 175.499 0.136 RESID 725 (K): CA 56.423 56.423 55.761 0.662 RESID 725 (K): CB 35.298 35.298 35.356 -0.058 RESID 725 (K): H 8.740 8.740 8.270 0.470 RESID 726 (D): N 126.958 126.958 122.867 4.091 RESID 726 (D): HA 4.231 4.231 4.293 -0.062 RESID 726 (D): C 174.341 174.341 174.983 -0.642 RESID 726 (D): CA 56.253 56.253 55.627 0.626 RESID 726 (D): CB 39.499 39.499 39.750 -0.251 RESID 726 (D): H 9.499 9.499 8.830 0.669 RESID 727 (N): N 110.214 110.214 113.017 -2.803 RESID 727 (N): HA 4.265 4.265 4.098 0.167 RESID 727 (N): C 173.779 173.779 173.090 0.689 RESID 727 (N): CA 54.689 54.689 54.279 0.410 RESID 727 (N): CB 37.488 37.488 37.408 0.080 RESID 727 (N): H 8.348 8.348 8.468 -0.120 RESID 728 (W): N 119.007 119.007 115.084 3.923 RESID 728 (W): HA 5.390 5.390 5.132 0.258 RESID 728 (W): C 174.779 174.779 174.863 -0.084 RESID 728 (W): CA 56.826 56.826 55.437 1.389 RESID 728 (W): CB 33.555 33.555 32.423 1.131 RESID 728 (W): H 8.063 8.063 7.464 0.599 RESID 729 (I): N 122.016 122.016 120.967 1.049 RESID 729 (I): HA 5.600 5.600 4.511 1.089 RESID 729 (I): C 175.184 175.184 174.049 1.135 RESID 729 (I): CA 58.854 58.854 59.581 -0.728 RESID 729 (I): CB 41.596 41.596 40.858 0.738 RESID 729 (I): H 9.378 9.378 9.321 0.057 RESID 730 (H): N 121.306 121.306 121.971 -0.665 RESID 730 (H): HA 5.218 5.218 5.217 0.001 RESID 730 (H): C 173.714 173.714 174.171 -0.457 RESID 730 (H): CA 56.642 56.642 55.811 0.831 RESID 730 (H): CB 32.505 32.505 31.486 1.018 RESID 730 (H): H 9.048 9.048 7.931 1.117 RESID 731 (I): N 112.643 112.643 115.329 -2.686 RESID 731 (I): HA 4.937 4.937 4.566 0.371 RESID 731 (I): C 175.442 175.442 175.839 -0.397 RESID 731 (I): CA 62.678 62.678 62.187 0.492 RESID 731 (I): CB 39.406 39.406 39.045 0.361 RESID 731 (I): H 9.499 9.499 8.697 0.802 RESID 732 (T): N 115.752 115.752 110.410 5.342 RESID 732 (T): HA 4.812 4.812 4.566 0.246 RESID 732 (T): C 173.575 173.575 173.507 0.068 RESID 732 (T): CA 58.650 58.650 59.693 -1.043 RESID 732 (T): CB 70.177 70.177 72.088 -1.911 RESID 732 (T): H 8.364 8.364 7.597 0.767 RESID 733 (E): N 124.910 124.910 118.835 6.075 RESID 733 (E): HA 2.973 2.973 4.340 -1.367 RESID 733 (E): C 175.609 175.609 175.180 0.429 RESID 733 (E): CA 58.662 58.662 55.990 2.672 RESID 733 (E): CB 28.963 28.963 28.777 0.186 RESID 733 (E): H 8.754 8.754 8.686 0.068 RESID 734 (A): N 117.847 117.847 122.299 -4.452 RESID 734 (A): HA 3.940 3.940 4.450 -0.510 RESID 734 (A): C 177.033 177.033 177.440 -0.407 RESID 734 (A): CA 53.174 53.174 52.745 0.430 RESID 734 (A): CB 19.493 19.493 20.449 -0.956 RESID 734 (A): H 7.538 7.538 7.805 -0.267 RESID 735 (K): N 119.518 119.518 119.938 -0.420 RESID 735 (K): HA 4.111 4.111 4.359 -0.248 RESID 735 (K): C 171.953 171.953 174.656 -2.703 RESID 735 (K): CA 54.699 54.699 55.037 -0.338 RESID 735 (K): CB 33.285 33.285 33.964 -0.679 RESID 735 (K): H 7.326 7.326 8.160 -0.834 RESID 736 (K): N 123.200 123.200 119.984 3.216 RESID 736 (K): HA 4.731 4.731 4.276 0.455 RESID 736 (K): C 175.123 175.123 175.175 -0.052 RESID 736 (K): CA 55.110 55.110 55.161 -0.051 RESID 736 (K): CB 34.970 34.970 34.569 0.401 RESID 736 (K): H 7.893 7.893 7.897 -0.004 RESID 737 (F): N 117.916 117.916 119.304 -1.388 RESID 737 (F): HA 4.994 4.994 4.637 0.357 RESID 737 (F): C 175.595 175.595 176.108 -0.513 RESID 737 (F): CA 56.941 56.941 55.950 0.991 RESID 737 (F): CB 43.413 43.413 42.472 0.941 RESID 737 (F): H 9.121 9.121 8.827 0.294 RESID 738 (D): N 119.341 119.341 118.512 0.829 RESID 738 (D): HA 4.749 4.749 5.091 -0.342 RESID 738 (D): C 176.035 176.035 176.460 -0.425 RESID 738 (D): CA 55.712 55.712 55.209 0.503 RESID 738 (D): CB 41.709 41.709 41.831 -0.122 RESID 738 (D): H 9.377 9.377 9.031 0.346 RESID 739 (S): N 108.518 108.518 110.999 -2.481 RESID 739 (S): HA 4.694 4.694 4.571 0.123 RESID 739 (S): C 173.791 173.791 173.951 -0.160 RESID 739 (S): CA 57.049 57.049 57.347 -0.298 RESID 739 (S): CB 66.839 66.839 64.588 2.251 RESID 739 (S): H 7.447 7.447 7.393 0.054 RESID 740 (L): N 122.626 122.626 124.843 -2.217 RESID 740 (L): HA 3.811 3.811 4.167 -0.356 RESID 740 (L): C 177.172 177.172 177.863 -0.691 RESID 740 (L): CA 57.469 57.469 58.170 -0.701 RESID 740 (L): CB 40.819 40.819 42.344 -1.525 RESID 740 (L): H 8.969 8.969 8.729 0.240 RESID 741 (L): N 116.575 116.575 119.065 -2.490 RESID 741 (L): HA 3.837 3.837 3.955 -0.118 RESID 741 (L): C 177.492 177.492 178.522 -1.030 RESID 741 (L): CA 58.264 58.264 58.571 -0.306 RESID 741 (L): CB 41.929 41.929 41.737 0.192 RESID 741 (L): H 7.770 7.770 7.980 -0.210 RESID 742 (E): N 116.865 116.865 119.325 -2.460 RESID 742 (E): HA 3.918 3.918 3.985 -0.067 RESID 742 (E): C 178.252 178.252 178.635 -0.383 RESID 742 (E): CA 59.391 59.391 59.596 -0.205 RESID 742 (E): CB 30.459 30.459 29.253 1.206 RESID 742 (E): H 7.585 7.585 7.710 -0.125 RESID 743 (L): N 122.164 122.164 120.217 1.947 RESID 743 (L): HA 2.028 2.028 2.777 -0.749 RESID 743 (L): C 177.335 177.335 178.651 -1.316 RESID 743 (L): CA 58.771 58.771 57.521 1.250 RESID 743 (L): CB 41.827 41.827 41.745 0.082 RESID 743 (L): H 7.109 7.109 7.193 -0.084 RESID 744 (V): N 119.760 119.760 119.215 0.545 RESID 744 (V): HA 2.853 2.853 3.321 -0.468 RESID 744 (V): C 177.675 177.675 178.045 -0.370 RESID 744 (V): CA 67.113 67.113 66.786 0.327 RESID 744 (V): CB 31.111 31.111 30.990 0.121 RESID 744 (V): H 8.113 8.113 8.343 -0.230 RESID 745 (E): N 116.227 116.227 119.142 -2.915 RESID 745 (E): HA 3.762 3.762 3.784 -0.021 RESID 745 (E): C 179.530 179.530 179.185 0.345 RESID 745 (E): CA 59.438 59.438 59.822 -0.384 RESID 745 (E): CB 29.152 29.152 29.692 -0.540 RESID 745 (E): H 8.182 8.182 8.174 0.008 RESID 746 (Y): N 120.102 120.102 119.302 0.800 RESID 746 (Y): HA 4.147 4.147 4.029 0.118 RESID 746 (Y): C 179.970 179.970 178.370 1.600 RESID 746 (Y): CA 62.730 62.730 61.694 1.036 RESID 746 (Y): CB 38.888 38.888 38.411 0.477 RESID 746 (Y): H 7.795 7.795 8.477 -0.682 RESID 747 (Y): N 118.508 118.508 117.390 1.118 RESID 747 (Y): HA 5.101 5.101 4.414 0.687 RESID 747 (Y): C 175.885 175.885 178.226 -2.341 RESID 747 (Y): CA 61.177 61.177 60.630 0.547 RESID 747 (Y): CB 37.043 37.043 37.939 -0.896 RESID 747 (Y): H 7.798 7.798 8.437 -0.639 RESID 748 (Q): N 118.741 118.741 118.490 0.251 RESID 748 (Q): HA 4.420 4.420 3.873 0.547 RESID 748 (Q): C 177.767 177.767 176.503 1.264 RESID 748 (Q): CA 57.871 57.871 58.611 -0.740 RESID 748 (Q): CB 28.673 28.673 28.485 0.188 RESID 748 (Q): H 7.925 7.925 8.054 -0.129 RESID 749 (C): N 111.312 111.312 113.852 -2.540 RESID 749 (C): HA 4.641 4.641 4.218 0.423 RESID 749 (C): C 173.010 173.010 174.850 -1.840 RESID 749 (C): CA 57.535 57.535 58.753 -1.218 RESID 749 (C): CB 29.179 29.179 29.656 -0.477 RESID 749 (C): H 7.178 7.178 7.439 -0.261 RESID 750 (H): N 120.386 120.386 119.252 1.134 RESID 750 (H): HA 4.368 4.368 4.487 -0.119 RESID 750 (H): C 171.815 171.815 174.297 -2.482 RESID 750 (H): CA 55.168 55.168 54.999 0.169 RESID 750 (H): CB 29.306 29.306 30.349 -1.043 RESID 750 (H): H 7.540 7.540 7.435 0.105 RESID 751 (S): N 113.259 113.259 116.725 -3.466 RESID 751 (S): HA 3.812 3.812 4.216 -0.404 RESID 751 (S): C 176.644 176.644 175.738 0.906 RESID 751 (S): CA 58.040 58.040 58.775 -0.735 RESID 751 (S): CB 62.954 62.954 64.059 -1.105 RESID 751 (S): H 8.397 8.397 8.630 -0.233 RESID 752 (L): N 127.166 127.166 125.584 1.582 RESID 752 (L): HA 4.140 4.140 4.326 -0.186 RESID 752 (L): C 177.462 177.462 177.679 -0.217 RESID 752 (L): CA 58.300 58.300 56.548 1.752 RESID 752 (L): CB 42.332 42.332 41.452 0.880 RESID 752 (L): H 8.580 8.580 8.512 0.068 RESID 753 (K): N 122.119 122.119 118.183 3.936 RESID 753 (K): HA 4.440 4.440 4.565 -0.125 RESID 753 (K): C 176.253 176.253 178.558 -2.305 RESID 753 (K): CA 57.229 57.229 58.379 -1.150 RESID 753 (K): CB 32.344 32.344 31.981 0.363 RESID 753 (K): H 8.322 8.322 7.680 0.642 RESID 754 (E): N 115.310 115.310 119.646 -4.336 RESID 754 (E): HA 4.137 4.137 3.992 0.145 RESID 754 (E): C 176.704 176.704 178.261 -1.557 RESID 754 (E): CA 58.489 58.489 59.038 -0.549 RESID 754 (E): CB 29.677 29.677 29.239 0.438 RESID 754 (E): H 7.197 7.197 7.800 -0.603 RESID 755 (S): N 113.390 113.390 113.969 -0.579 RESID 755 (S): HA 4.583 4.583 4.374 0.209 RESID 755 (S): C 171.185 171.185 174.892 -3.707 RESID 755 (S): CA 59.569 59.569 59.943 -0.374 RESID 755 (S): CB 66.435 66.435 64.299 2.136 RESID 755 (S): H 7.857 7.857 7.664 0.193 RESID 756 (F): N 121.328 121.328 120.807 0.521 RESID 756 (F): HA 4.765 4.765 4.740 0.025 RESID 756 (F): C 175.774 175.774 175.679 0.095 RESID 756 (F): CA 56.871 56.871 56.761 0.110 RESID 756 (F): CB 39.711 39.711 38.563 1.148 RESID 756 (F): H 8.409 8.409 8.247 0.162 RESID 757 (K): N 121.656 121.656 125.115 -3.459 RESID 757 (K): HA 4.113 4.113 4.164 -0.051 RESID 757 (K): C 177.188 177.188 177.610 -0.422 RESID 757 (K): CA 59.736 59.736 59.537 0.199 RESID 757 (K): CB 32.356 32.356 32.356 0.000 RESID 757 (K): H 8.602 8.602 8.802 -0.200 RESID 758 (Q): N 115.783 115.783 116.633 -0.850 RESID 758 (Q): HA 4.383 4.383 4.199 0.184 RESID 758 (Q): C 175.849 175.849 176.343 -0.494 RESID 758 (Q): CA 55.832 55.832 57.393 -1.561 RESID 758 (Q): CB 28.317 28.317 29.058 -0.741 RESID 758 (Q): H 9.139 9.139 8.482 0.657 RESID 759 (L): N 124.876 124.876 120.050 4.826 RESID 759 (L): HA 3.692 3.692 4.565 -0.873 RESID 759 (L): C 173.219 173.219 175.486 -2.267 RESID 759 (L): CA 52.448 52.448 54.998 -2.550 RESID 759 (L): CB 41.988 41.988 43.838 -1.850 RESID 759 (L): H 7.924 7.924 7.723 0.201 RESID 760 (D): N 119.263 119.263 117.867 1.396 RESID 760 (D): HA 4.567 4.567 4.785 -0.218 RESID 760 (D): C 173.570 173.570 174.625 -1.055 RESID 760 (D): CA 51.875 51.875 53.695 -1.820 RESID 760 (D): CB 39.029 39.029 42.348 -3.319 RESID 760 (D): H 6.564 6.564 8.264 -1.700 RESID 761 (T): N 117.311 117.311 111.770 5.541 RESID 761 (T): HA 4.701 4.701 4.269 0.432 RESID 761 (T): C 172.169 172.169 172.552 -0.383 RESID 761 (T): CA 60.491 60.491 60.416 0.075 RESID 761 (T): CB 69.358 69.358 69.804 -0.446 RESID 761 (T): H 7.699 7.699 7.370 0.329 RESID 762 (T): N 114.211 114.211 112.365 1.846 RESID 762 (T): HA 4.603 4.603 4.460 0.143 RESID 762 (T): C 175.647 175.647 173.256 2.391 RESID 762 (T): CA 60.899 60.899 60.163 0.736 RESID 762 (T): CB 70.981 70.981 71.690 -0.709 RESID 762 (T): H 7.300 7.300 7.954 -0.654 RESID 763 (L): N 117.640 117.640 120.847 -3.207 RESID 763 (L): HA 3.523 3.523 3.579 -0.056 RESID 763 (L): C 174.500 174.500 176.277 -1.777 RESID 763 (L): CA 54.155 54.155 55.105 -0.950 RESID 763 (L): CB 35.747 35.747 39.694 -3.947 RESID 763 (L): H 8.113 8.113 8.575 -0.462 RESID 764 (K): N 127.345 127.345 125.868 1.477 RESID 764 (K): HA 4.011 4.011 4.142 -0.131 RESID 764 (K): C 176.781 176.781 176.454 0.327 RESID 764 (K): CA 59.888 59.888 56.558 3.330 RESID 764 (K): CB 35.223 35.223 34.590 0.633 RESID 764 (K): H 7.181 7.181 8.019 -0.838 RESID 765 (Y): N 115.756 115.756 118.247 -2.491 RESID 765 (Y): HA 5.521 5.521 4.982 0.539 RESID 765 (Y): C 172.106 172.106 172.668 -0.562 RESID 765 (Y): CA 52.621 52.621 55.218 -2.597 RESID 765 (Y): CB 40.518 40.518 38.909 1.609 RESID 765 (Y): H 7.877 7.877 7.711 0.166 RESID 766 (P): HA 3.673 3.673 4.216 -0.543 RESID 766 (P): C 180.696 180.696 176.917 3.779 RESID 766 (P): CA 62.611 62.611 61.932 0.679 RESID 767 (Y): N 122.570 122.570 117.041 5.529 RESID 767 (Y): HA 3.817 3.817 4.095 -0.278 RESID 767 (Y): C 174.769 174.769 176.608 -1.839 RESID 767 (Y): CA 61.183 61.183 60.393 0.790 RESID 767 (Y): CB 37.467 37.467 38.106 -0.639 RESID 767 (Y): H 8.341 8.341 8.371 -0.030 RESID 768 (K): N 118.398 118.398 119.096 -0.698 RESID 768 (K): HA 3.942 3.942 4.172 -0.230 RESID 768 (K): C 176.453 176.453 176.757 -0.304 RESID 768 (K): CA 56.901 56.901 57.045 -0.144 RESID 768 (K): CB 32.581 32.581 31.556 1.025 RESID 768 (K): H 6.790 6.790 7.213 -0.423 RESID 769 (S): N 114.260 114.260 116.592 -2.332 RESID 769 (S): HA 4.384 4.384 4.395 -0.011 RESID 769 (S): C 174.124 174.124 173.650 0.474 RESID 769 (S): CA 58.802 58.802 58.083 0.719 RESID 769 (S): CB 64.206 64.206 62.337 1.869 RESID 769 (S): H 7.769 7.769 7.758 0.011 RESID 770 (R): N 122.485 122.485 125.437 -2.952 RESID 770 (R): HA 4.378 4.378 4.142 0.236 RESID 770 (R): C 175.139 175.139 176.122 -0.983 RESID 770 (R): CA 55.628 55.628 56.721 -1.093 RESID 770 (R): CB 30.935 30.935 30.353 0.582 RESID 770 (R): H 8.109 8.109 7.989 0.120 N HA C CA CB H RESID 661 (P): ----- 0.067 ----- ----- ----- ----- RESID 662 (P): ----- -0.094 0.751 0.270 0.308 ----- RESID 663 (S): -2.249 -0.461 1.437 1.753 -1.325 0.189 RESID 664 (R): 0.458 -0.315 0.713 0.126 0.521 -0.185 RESID 665 (E): -1.937 -0.354 0.316 0.827 -2.325 -0.245 RESID 666 (I): 1.109 -0.517 -0.745 -0.152 0.749 -0.634 RESID 667 (D): -4.198 -0.103 0.458 -2.112 -0.451 -0.682 RESID 668 (Y): 1.349 -0.031 -1.012 -0.309 -1.422 0.169 RESID 669 (T): -2.336 0.535 -0.417 0.637 1.577 0.257 RESID 670 (A): -1.351 0.152 0.530 -0.795 0.421 0.190 RESID 671 (Y): 0.551 -0.139 2.500 1.793 -0.969 0.408 RESID 672 (P): ----- 0.193 -2.422 1.424 -1.403 ----- RESID 673 (W): -2.969 0.455 1.429 -3.835 6.243 -1.921 RESID 674 (F): 2.273 0.031 0.875 3.538 -0.945 0.030 RESID 675 (A): 1.966 -0.273 0.919 1.176 0.822 0.275 RESID 676 (G): ----- ----- 0.860 2.294 ----- ----- RESID 677 (N): 4.618 0.181 -0.328 -0.472 -0.715 0.132 RESID 678 (M): 0.420 -0.542 -0.172 2.071 -0.188 -0.900 RESID 679 (E): 4.930 -0.163 0.648 0.081 0.222 0.255 RESID 680 (R): 1.873 -0.611 -0.563 1.042 -0.009 0.545 RESID 681 (Q): -0.997 -0.014 0.023 0.793 -0.382 0.365 RESID 682 (Q): -1.599 -0.010 -0.445 -0.261 0.214 -1.147 RESID 683 (T): 1.344 -0.253 -0.836 0.077 -0.123 0.111 RESID 684 (D): 1.396 -0.141 -0.226 0.448 -0.732 0.536 RESID 685 (N): -3.364 -0.145 -1.229 -0.147 -0.141 -0.699 RESID 686 (L): -1.325 0.054 0.678 -0.049 0.674 -0.487 RESID 687 (L): -2.735 -0.034 -0.235 -0.385 1.334 0.245 RESID 688 (K): -0.560 -0.291 -1.730 1.153 -0.279 -0.142 RESID 689 (S): -3.216 0.208 -0.704 -1.710 0.258 -0.268 RESID 690 (H): -1.036 0.165 -0.369 -1.030 1.174 0.262 RESID 691 (A): -1.022 -0.263 2.915 0.474 -0.505 -0.130 RESID 692 (S): 2.783 -0.405 0.264 0.269 -0.015 0.537 RESID 693 (G): 0.367 ----- -0.005 -0.260 ----- 0.504 RESID 694 (T): -0.155 0.868 -0.703 -0.340 -0.197 0.777 RESID 695 (Y): 0.049 0.291 -1.331 0.309 2.415 -0.144 RESID 696 (L): 0.054 -0.038 -0.127 -1.047 0.761 0.104 RESID 697 (I): 2.629 0.574 -1.487 -0.186 -2.211 1.314 RESID 698 (R): -0.827 0.447 -0.125 -1.995 -0.185 0.124 RESID 699 (E): 2.272 0.544 0.976 -0.509 0.096 0.601 RESID 700 (R): -0.831 0.070 ----- ----- 0.099 0.962 RESID 701 (P): ----- 0.198 ----- -0.025 -0.947 ----- RESID 702 (A): -5.481 -0.035 -0.462 0.171 -0.473 0.260 RESID 703 (E): -1.020 0.036 -1.043 -1.257 0.371 -0.905 RESID 704 (A): -2.318 0.172 0.625 0.113 0.121 0.682 RESID 705 (E): 3.498 -0.198 0.731 -0.636 -4.418 -0.363 RESID 706 (R): -1.299 -0.389 -0.272 0.682 -1.207 0.023 RESID 707 (F): -2.530 1.095 0.376 -1.897 -0.946 0.420 RESID 708 (A): -2.898 0.339 1.131 -0.414 0.134 0.485 RESID 709 (I): -3.866 0.004 -0.449 0.101 0.048 0.394 RESID 710 (S): 7.248 0.320 -0.295 0.418 -0.412 0.302 RESID 711 (I): -3.023 -0.030 0.093 -1.683 0.366 0.354 RESID 712 (K): 0.681 -0.263 0.278 -0.188 -0.291 -0.019 RESID 713 (F): 3.764 0.100 0.530 0.697 -1.656 0.679 RESID 714 (N): 5.799 0.004 -0.176 1.548 -0.117 0.376 RESID 715 (D): 4.621 0.435 0.443 -0.880 0.928 0.382 RESID 716 (E): 2.726 0.107 -1.006 -0.537 0.691 -0.014 RESID 717 (V): -5.109 0.356 -1.120 -1.129 -0.137 -0.073 RESID 718 (K): -0.542 -0.201 0.175 -1.200 -1.642 0.205 RESID 719 (H): 0.649 0.220 -0.191 0.277 2.092 0.482 RESID 720 (I): 1.381 0.140 1.239 -0.032 2.998 0.511 RESID 721 (K): -1.118 -0.175 -1.032 1.395 0.801 0.340 RESID 722 (V): 0.190 0.048 -0.093 -0.323 -0.669 0.434 RESID 723 (V): -0.301 -0.336 -0.487 1.895 1.310 -0.004 RESID 724 (E): -2.691 0.261 0.171 -0.342 1.026 -0.093 RESID 725 (K): 0.982 0.009 0.136 0.662 -0.058 0.470 RESID 726 (D): 4.091 -0.062 -0.642 0.626 -0.251 0.669 RESID 727 (N): -2.803 0.167 0.689 0.410 0.080 -0.120 RESID 728 (W): 3.923 0.258 -0.084 1.389 1.131 0.599 RESID 729 (I): 1.049 1.089 1.135 -0.728 0.738 0.057 RESID 730 (H): -0.665 0.001 -0.457 0.831 1.018 1.117 RESID 731 (I): -2.686 0.371 -0.397 0.492 0.361 0.802 RESID 732 (T): 5.342 0.246 0.068 -1.043 -1.911 0.767 RESID 733 (E): 6.075 -1.367 0.429 2.672 0.186 0.068 RESID 734 (A): -4.452 -0.510 -0.407 0.430 -0.956 -0.267 RESID 735 (K): -0.420 -0.248 -2.703 -0.338 -0.679 -0.834 RESID 736 (K): 3.216 0.455 -0.052 -0.051 0.401 -0.004 RESID 737 (F): -1.388 0.357 -0.513 0.991 0.941 0.294 RESID 738 (D): 0.829 -0.342 -0.425 0.503 -0.122 0.346 RESID 739 (S): -2.481 0.123 -0.160 -0.298 2.251 0.054 RESID 740 (L): -2.217 -0.356 -0.691 -0.701 -1.525 0.240 RESID 741 (L): -2.490 -0.118 -1.030 -0.306 0.192 -0.210 RESID 742 (E): -2.460 -0.067 -0.383 -0.205 1.206 -0.125 RESID 743 (L): 1.947 -0.749 -1.316 1.250 0.082 -0.084 RESID 744 (V): 0.545 -0.468 -0.370 0.327 0.121 -0.230 RESID 745 (E): -2.915 -0.021 0.345 -0.384 -0.540 0.008 RESID 746 (Y): 0.800 0.118 1.600 1.036 0.477 -0.682 RESID 747 (Y): 1.118 0.687 -2.341 0.547 -0.896 -0.639 RESID 748 (Q): 0.251 0.547 1.264 -0.740 0.188 -0.129 RESID 749 (C): -2.540 0.423 -1.840 -1.218 -0.477 -0.261 RESID 750 (H): 1.134 -0.119 -2.482 0.169 -1.043 0.105 RESID 751 (S): -3.466 -0.404 0.906 -0.735 -1.105 -0.233 RESID 752 (L): 1.582 -0.186 -0.217 1.752 0.880 0.068 RESID 753 (K): 3.936 -0.125 -2.305 -1.150 0.363 0.642 RESID 754 (E): -4.336 0.145 -1.557 -0.549 0.438 -0.603 RESID 755 (S): -0.579 0.209 -3.707 -0.374 2.136 0.193 RESID 756 (F): 0.521 0.025 0.095 0.110 1.148 0.162 RESID 757 (K): -3.459 -0.051 -0.422 0.199 0.000 -0.200 RESID 758 (Q): -0.850 0.184 -0.494 -1.561 -0.741 0.657 RESID 759 (L): 4.826 -0.873 -2.267 -2.550 -1.850 0.201 RESID 760 (D): 1.396 -0.218 -1.055 -1.820 -3.319 -1.700 RESID 761 (T): 5.541 0.432 -0.383 0.075 -0.446 0.329 RESID 762 (T): 1.846 0.143 2.391 0.736 -0.709 -0.654 RESID 763 (L): -3.207 -0.056 -1.777 -0.950 -3.947 -0.462 RESID 764 (K): 1.477 -0.131 0.327 3.330 0.633 -0.838 RESID 765 (Y): -2.491 0.539 -0.562 -2.597 1.609 0.166 RESID 766 (P): ----- -0.543 3.779 0.679 ----- ----- RESID 767 (Y): 5.529 -0.278 -1.839 0.790 -0.639 -0.030 RESID 768 (K): -0.698 -0.230 -0.304 -0.144 1.025 -0.423 RESID 769 (S): -2.332 -0.011 0.474 0.719 1.869 0.011 RESID 770 (R): -2.952 0.236 -0.983 -1.093 0.582 0.120 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 105 Average Difference: -0.017 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 113 Average Difference: -0.010 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 108 Average Difference: 0.186 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 109 Average Difference: -0.000 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 107 Average Difference: -0.010 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 105 Average Difference: -0.051 +/- 0.523 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.133 0.432 RESID 660 (R): HA 4.630 4.630 4.475 0.155 RESID 660 (R): C 173.529 173.529 174.668 -1.139 RESID 660 (R): CA 53.869 53.869 56.578 -2.709 RESID 660 (R): CB 30.428 30.428 29.985 0.443 RESID 660 (R): H 8.295 8.295 8.388 -0.093 RESID 661 (P): HA 4.672 4.672 4.500 0.172 RESID 662 (P): HA 4.412 4.412 4.518 -0.106 RESID 662 (P): C 177.096 177.096 176.598 0.498 RESID 662 (P): CA 63.296 63.296 63.019 0.277 RESID 662 (P): CB 32.022 32.022 32.516 -0.493 RESID 663 (S): N 116.025 116.025 115.923 0.102 RESID 663 (S): HA 4.374 4.374 4.297 0.077 RESID 663 (S): C 174.815 174.815 174.534 0.281 RESID 663 (S): CA 58.797 58.797 58.976 -0.179 RESID 663 (S): CB 64.024 64.024 63.337 0.687 RESID 663 (S): H 8.406 8.406 8.326 0.080 RESID 664 (R): N 122.062 122.062 123.410 -1.348 RESID 664 (R): HA 4.379 4.379 4.389 -0.010 RESID 664 (R): C 175.958 175.958 176.117 -0.159 RESID 664 (R): CA 56.136 56.136 55.995 0.141 RESID 664 (R): CB 30.712 30.712 31.089 -0.377 RESID 664 (R): H 8.371 8.371 8.200 0.171 RESID 665 (E): N 122.160 122.160 120.815 1.345 RESID 665 (E): HA 4.313 4.313 4.600 -0.287 RESID 665 (E): C 175.842 175.842 175.315 0.527 RESID 665 (E): CA 56.410 56.410 55.672 0.738 RESID 665 (E): CB 29.972 29.972 32.233 -2.261 RESID 665 (E): H 8.352 8.352 8.085 0.267 RESID 666 (I): N 123.828 123.828 122.644 1.184 RESID 666 (I): HA 3.840 3.840 4.193 -0.353 RESID 666 (I): C 174.373 174.373 176.225 -1.852 RESID 666 (I): CA 60.927 60.927 61.561 -0.634 RESID 666 (I): CB 39.541 39.541 38.881 0.660 RESID 666 (I): H 7.938 7.938 8.395 -0.457 RESID 667 (D): N 124.338 124.338 128.108 -3.770 RESID 667 (D): HA 4.619 4.619 4.664 -0.045 RESID 667 (D): C 177.006 177.006 176.656 0.350 RESID 667 (D): CA 52.052 52.052 54.410 -2.358 RESID 667 (D): CB 40.364 40.364 40.681 -0.317 RESID 667 (D): H 8.111 8.111 8.655 -0.544 RESID 668 (Y): N 125.199 125.199 124.124 1.075 RESID 668 (Y): HA 4.188 4.188 4.451 -0.263 RESID 668 (Y): C 175.947 175.947 177.233 -1.286 RESID 668 (Y): CA 60.683 60.683 58.836 1.847 RESID 668 (Y): CB 36.236 36.236 37.833 -1.597 RESID 668 (Y): H 8.495 8.495 8.364 0.131 RESID 669 (T): N 108.617 108.617 111.137 -2.520 RESID 669 (T): HA 4.148 4.148 3.207 0.941 RESID 669 (T): C 175.184 175.184 175.092 0.092 RESID 669 (T): CA 65.022 65.022 64.936 0.086 RESID 669 (T): CB 69.280 69.280 68.312 0.967 RESID 669 (T): H 8.011 8.011 7.685 0.326 RESID 670 (A): N 121.275 121.275 122.560 -1.285 RESID 670 (A): HA 4.076 4.076 4.006 0.070 RESID 670 (A): C 177.815 177.815 177.801 0.014 RESID 670 (A): CA 52.556 52.556 53.211 -0.655 RESID 670 (A): CB 18.874 18.874 18.638 0.236 RESID 670 (A): H 7.411 7.411 7.278 0.133 RESID 671 (Y): N 117.883 117.883 118.155 -0.272 RESID 671 (Y): HA 4.301 4.301 4.238 0.063 RESID 671 (Y): C 176.698 176.698 174.446 2.252 RESID 671 (Y): CA 56.986 56.986 56.267 0.719 RESID 671 (Y): CB 36.815 36.815 36.928 -0.113 RESID 671 (Y): H 7.538 7.538 7.330 0.208 RESID 672 (P): HA 4.356 4.356 4.111 0.245 RESID 672 (P): C 173.452 173.452 176.184 -2.732 RESID 672 (P): CA 64.323 64.323 64.252 0.070 RESID 672 (P): CB 31.223 31.223 31.645 -0.422 RESID 673 (W): N 110.044 110.044 112.298 -2.254 RESID 673 (W): HA 4.792 4.792 4.961 -0.169 RESID 673 (W): C 175.577 175.577 174.375 1.202 RESID 673 (W): CA 53.157 53.157 54.599 -1.442 RESID 673 (W): CB 32.373 32.373 28.461 3.912 RESID 673 (W): H 6.229 6.229 7.235 -1.006 RESID 674 (F): N 123.205 123.205 123.611 -0.406 RESID 674 (F): HA 5.171 5.171 5.416 -0.245 RESID 674 (F): C 174.832 174.832 173.482 1.350 RESID 674 (F): CA 59.872 59.872 56.276 3.596 RESID 674 (F): CB 40.208 40.208 42.074 -1.866 RESID 674 (F): H 7.625 7.625 8.025 -0.400 RESID 675 (A): N 130.669 130.669 129.304 1.365 RESID 675 (A): HA 4.948 4.948 4.962 -0.014 RESID 675 (A): C 177.266 177.266 176.603 0.663 RESID 675 (A): CA 51.268 51.268 49.760 1.508 RESID 675 (A): CB 22.428 22.428 22.165 0.263 RESID 675 (A): H 9.097 9.097 8.737 0.360 RESID 676 (G): C 174.230 174.230 173.783 0.447 RESID 676 (G): CA 46.930 46.930 45.190 1.740 RESID 677 (N): N 124.910 124.910 119.413 5.497 RESID 677 (N): HA 4.894 4.894 5.065 -0.171 RESID 677 (N): C 174.597 174.597 175.032 -0.435 RESID 677 (N): CA 52.942 52.942 52.429 0.513 RESID 677 (N): CB 36.959 36.959 38.277 -1.318 RESID 677 (N): H 8.682 8.682 8.630 0.052 RESID 678 (M): N 122.347 122.347 120.557 1.790 RESID 678 (M): HA 4.115 4.115 4.402 -0.287 RESID 678 (M): C 175.451 175.451 175.778 -0.327 RESID 678 (M): CA 56.675 56.675 56.138 0.537 RESID 678 (M): CB 35.208 35.208 33.843 1.365 RESID 678 (M): H 7.006 7.006 7.621 -0.615 RESID 679 (E): N 124.989 124.989 120.751 4.238 RESID 679 (E): HA 4.291 4.291 4.527 -0.236 RESID 679 (E): C 178.232 178.232 177.728 0.504 RESID 679 (E): CA 56.127 56.127 55.725 0.402 RESID 679 (E): CB 30.932 30.932 30.656 0.276 RESID 679 (E): H 8.761 8.761 8.501 0.260 RESID 680 (R): N 125.521 125.521 121.526 3.995 RESID 680 (R): HA 3.336 3.336 3.989 -0.653 RESID 680 (R): C 177.707 177.707 177.978 -0.271 RESID 680 (R): CA 61.044 61.044 59.819 1.225 RESID 680 (R): CB 30.057 30.057 29.712 0.345 RESID 680 (R): H 9.406 9.406 8.805 0.601 RESID 681 (Q): N 117.320 117.320 117.325 -0.005 RESID 681 (Q): HA 4.065 4.065 4.026 0.039 RESID 681 (Q): C 178.317 178.317 178.138 0.179 RESID 681 (Q): CA 59.751 59.751 58.730 1.021 RESID 681 (Q): CB 27.784 27.784 27.639 0.145 RESID 681 (Q): H 9.048 9.048 8.698 0.350 RESID 682 (Q): N 117.909 117.909 120.312 -2.403 RESID 682 (Q): HA 4.121 4.121 4.201 -0.080 RESID 682 (Q): C 178.190 178.190 178.402 -0.212 RESID 682 (Q): CA 58.743 58.743 58.564 0.179 RESID 682 (Q): CB 28.315 28.315 28.617 -0.302 RESID 682 (Q): H 7.182 7.182 7.610 -0.428 RESID 683 (T): N 117.007 117.007 117.376 -0.369 RESID 683 (T): HA 3.681 3.681 3.925 -0.244 RESID 683 (T): C 175.786 175.786 176.406 -0.620 RESID 683 (T): CA 67.702 67.702 68.306 -0.604 RESID 683 (T): CB 68.000 68.000 68.400 -0.400 RESID 683 (T): H 7.903 7.903 7.880 0.023 RESID 684 (D): N 122.824 122.824 120.535 2.289 RESID 684 (D): HA 4.280 4.280 4.390 -0.110 RESID 684 (D): C 178.269 178.269 178.188 0.081 RESID 684 (D): CA 58.136 58.136 57.584 0.552 RESID 684 (D): CB 40.178 40.178 40.994 -0.816 RESID 684 (D): H 8.430 8.430 8.510 -0.080 RESID 685 (N): N 115.634 115.634 118.449 -2.815 RESID 685 (N): HA 4.359 4.359 4.561 -0.202 RESID 685 (N): C 177.065 177.065 178.087 -1.022 RESID 685 (N): CA 55.911 55.911 55.384 0.527 RESID 685 (N): CB 38.506 38.506 38.611 -0.105 RESID 685 (N): H 7.647 7.647 7.712 -0.065 RESID 686 (L): N 120.594 120.594 122.069 -1.475 RESID 686 (L): HA 4.229 4.229 4.123 0.106 RESID 686 (L): C 179.502 179.502 178.603 0.899 RESID 686 (L): CA 57.980 57.980 58.283 -0.303 RESID 686 (L): CB 43.103 43.103 42.298 0.805 RESID 686 (L): H 8.093 8.093 8.553 -0.460 RESID 687 (L): N 115.149 115.149 117.377 -2.228 RESID 687 (L): HA 4.082 4.082 4.173 -0.091 RESID 687 (L): C 178.910 178.910 178.986 -0.076 RESID 687 (L): CA 56.917 56.917 56.830 0.087 RESID 687 (L): CB 42.898 42.898 41.718 1.180 RESID 687 (L): H 8.386 8.386 8.258 0.128 RESID 688 (K): N 118.086 118.086 118.496 -0.410 RESID 688 (K): HA 3.738 3.738 3.948 -0.210 RESID 688 (K): C 177.312 177.312 179.120 -1.808 RESID 688 (K): CA 60.509 60.509 59.322 1.188 RESID 688 (K): CB 32.090 32.090 32.185 -0.095 RESID 688 (K): H 7.752 7.752 7.457 0.295 RESID 689 (S): N 111.134 111.134 113.119 -1.985 RESID 689 (S): HA 4.460 4.460 4.225 0.235 RESID 689 (S): C 174.501 174.501 175.069 -0.568 RESID 689 (S): CA 58.559 58.559 60.335 -1.776 RESID 689 (S): CB 63.528 63.528 63.232 0.296 RESID 689 (S): H 7.629 7.629 7.915 -0.286 RESID 690 (H): N 120.218 120.218 119.438 0.780 RESID 690 (H): HA 4.656 4.656 4.550 0.106 RESID 690 (H): C 173.855 173.855 174.157 -0.302 RESID 690 (H): CA 56.219 56.219 56.842 -0.623 RESID 690 (H): CB 31.924 31.924 30.867 1.057 RESID 690 (H): H 7.701 7.701 7.368 0.333 RESID 691 (A): N 120.317 120.317 121.329 -1.012 RESID 691 (A): HA 4.331 4.331 4.604 -0.273 RESID 691 (A): C 179.494 179.494 176.727 2.767 RESID 691 (A): CA 51.850 51.850 51.157 0.693 RESID 691 (A): CB 20.045 20.045 20.585 -0.541 RESID 691 (A): H 8.453 8.453 8.605 -0.152 RESID 692 (S): N 117.274 117.274 115.441 1.833 RESID 692 (S): HA 4.089 4.089 4.493 -0.404 RESID 692 (S): C 175.336 175.336 175.752 -0.416 RESID 692 (S): CA 60.531 60.531 59.747 0.784 RESID 692 (S): CB 63.308 63.308 63.131 0.177 RESID 692 (S): H 8.997 8.997 8.377 0.620 RESID 693 (G): N 113.573 113.573 115.889 -2.316 RESID 693 (G): C 174.808 174.808 174.122 0.686 RESID 693 (G): CA 44.859 44.859 45.143 -0.284 RESID 693 (G): H 9.926 9.926 9.274 0.652 RESID 694 (T): N 121.076 121.076 120.116 0.960 RESID 694 (T): HA 5.962 5.962 5.399 0.563 RESID 694 (T): C 173.297 173.297 173.940 -0.643 RESID 694 (T): CA 63.612 63.612 63.295 0.317 RESID 694 (T): CB 68.317 68.317 69.164 -0.847 RESID 694 (T): H 8.291 8.291 7.533 0.758 RESID 695 (Y): N 123.616 123.616 123.468 0.148 RESID 695 (Y): HA 6.041 6.041 5.680 0.361 RESID 695 (Y): C 171.831 171.831 173.323 -1.492 RESID 695 (Y): CA 55.305 55.305 54.941 0.365 RESID 695 (Y): CB 44.359 44.359 41.765 2.594 RESID 695 (Y): H 8.805 8.805 8.849 -0.044 RESID 696 (L): N 115.449 115.449 115.053 0.396 RESID 696 (L): HA 5.159 5.159 4.939 0.220 RESID 696 (L): C 174.331 174.331 174.410 -0.079 RESID 696 (L): CA 53.857 53.857 55.100 -1.243 RESID 696 (L): CB 46.893 46.893 46.137 0.756 RESID 696 (L): H 9.105 9.105 8.703 0.402 RESID 697 (I): N 121.911 121.911 119.214 2.697 RESID 697 (I): HA 5.419 5.419 4.917 0.502 RESID 697 (I): C 173.476 173.476 174.872 -1.396 RESID 697 (I): CA 59.925 59.925 60.144 -0.219 RESID 697 (I): CB 38.929 38.929 41.536 -2.607 RESID 697 (I): H 9.313 9.313 8.224 1.089 RESID 698 (R): N 122.878 122.878 124.024 -1.146 RESID 698 (R): HA 5.292 5.292 4.971 0.321 RESID 698 (R): C 174.308 174.308 174.921 -0.613 RESID 698 (R): CA 51.744 51.744 53.703 -1.959 RESID 698 (R): CB 33.517 33.517 33.827 -0.310 RESID 698 (R): H 9.185 9.185 9.130 0.055 RESID 699 (E): N 122.405 122.405 120.214 2.191 RESID 699 (E): HA 4.897 4.897 4.725 0.172 RESID 699 (E): C 176.242 176.242 175.301 0.941 RESID 699 (E): CA 55.526 55.526 55.803 -0.277 RESID 699 (E): CB 32.133 32.133 32.398 -0.265 RESID 699 (E): H 8.634 8.634 8.257 0.377 RESID 700 (R): N 125.045 125.045 124.350 0.695 RESID 700 (R): HA 4.694 4.694 4.928 -0.234 RESID 700 (R): CB 31.573 31.573 32.315 -0.742 RESID 700 (R): H 8.639 8.639 8.674 -0.035 RESID 701 (P): HA 4.414 4.414 4.445 -0.031 RESID 701 (P): CA 63.411 63.411 63.196 0.215 RESID 701 (P): CB 30.498 30.498 31.304 -0.806 RESID 702 (A): N 122.925 122.925 128.459 -5.534 RESID 702 (A): HA 4.322 4.322 4.355 -0.033 RESID 702 (A): C 176.610 176.610 175.914 0.696 RESID 702 (A): CA 51.802 51.802 51.970 -0.168 RESID 702 (A): CB 20.391 20.391 20.487 -0.096 RESID 702 (A): H 7.888 7.888 7.838 0.050 RESID 703 (E): N 118.799 118.799 119.637 -0.838 RESID 703 (E): HA 4.237 4.237 4.269 -0.032 RESID 703 (E): C 176.717 176.717 176.307 0.410 RESID 703 (E): CA 56.901 56.901 56.809 0.092 RESID 703 (E): CB 30.086 30.086 29.678 0.408 RESID 703 (E): H 7.947 7.947 8.598 -0.651 RESID 704 (A): N 120.631 120.631 122.268 -1.637 RESID 704 (A): HA 4.415 4.415 4.468 -0.053 RESID 704 (A): C 178.411 178.411 175.822 2.589 RESID 704 (A): CA 54.208 54.208 52.818 1.390 RESID 704 (A): CB 19.243 19.243 20.293 -1.050 RESID 704 (A): H 8.643 8.643 7.940 0.703 RESID 705 (E): N 119.341 119.341 119.264 0.077 RESID 705 (E): HA 4.856 4.856 5.090 -0.234 RESID 705 (E): C 176.013 176.013 176.163 -0.150 RESID 705 (E): CA 54.858 54.858 55.576 -0.718 RESID 705 (E): CB 26.834 26.834 31.069 -4.235 RESID 705 (E): H 7.635 7.635 8.285 -0.650 RESID 706 (R): N 120.355 120.355 120.870 -0.515 RESID 706 (R): HA 3.965 3.965 4.341 -0.376 RESID 706 (R): C 175.117 175.117 175.957 -0.840 RESID 706 (R): CA 58.155 58.155 58.609 -0.454 RESID 706 (R): CB 31.691 31.691 31.344 0.347 RESID 706 (R): H 7.971 7.971 7.886 0.085 RESID 707 (F): N 112.251 112.251 115.195 -2.944 RESID 707 (F): HA 5.905 5.905 5.105 0.800 RESID 707 (F): C 173.875 173.875 173.645 0.230 RESID 707 (F): CA 54.809 54.809 56.057 -1.248 RESID 707 (F): CB 43.075 43.075 43.748 -0.673 RESID 707 (F): H 7.857 7.857 7.354 0.503 RESID 708 (A): N 118.730 118.730 122.044 -3.314 RESID 708 (A): HA 5.454 5.454 4.934 0.520 RESID 708 (A): C 176.479 176.479 175.523 0.956 RESID 708 (A): CA 50.842 50.842 51.196 -0.354 RESID 708 (A): CB 21.718 21.718 21.521 0.197 RESID 708 (A): H 9.205 9.205 8.947 0.258 RESID 709 (I): N 120.037 120.037 124.585 -4.548 RESID 709 (I): HA 4.746 4.746 4.835 -0.089 RESID 709 (I): C 175.120 175.120 175.585 -0.465 RESID 709 (I): CA 60.723 60.723 60.573 0.150 RESID 709 (I): CB 40.300 40.300 39.748 0.552 RESID 709 (I): H 9.262 9.262 8.863 0.399 RESID 710 (S): N 125.087 125.087 119.544 5.543 RESID 710 (S): HA 5.468 5.468 5.285 0.183 RESID 710 (S): C 172.060 172.060 172.566 -0.506 RESID 710 (S): CA 57.761 57.761 57.356 0.405 RESID 710 (S): CB 65.210 65.210 66.463 -1.253 RESID 710 (S): H 9.205 9.205 9.079 0.126 RESID 711 (I): N 121.753 121.753 122.511 -0.758 RESID 711 (I): HA 5.195 5.195 5.093 0.102 RESID 711 (I): C 173.070 173.070 173.093 -0.023 RESID 711 (I): CA 57.755 57.755 59.843 -2.088 RESID 711 (I): CB 43.357 43.357 43.068 0.289 RESID 711 (I): H 8.989 8.989 8.515 0.474 RESID 712 (K): N 128.758 128.758 128.102 0.656 RESID 712 (K): HA 4.787 4.787 4.771 0.016 RESID 712 (K): C 174.899 174.899 174.487 0.412 RESID 712 (K): CA 54.367 54.367 54.974 -0.607 RESID 712 (K): CB 33.358 33.358 33.532 -0.174 RESID 712 (K): H 8.894 8.894 8.525 0.369 RESID 713 (F): N 130.369 130.369 126.238 4.131 RESID 713 (F): HA 4.947 4.947 5.293 -0.346 RESID 713 (F): C 174.238 174.238 174.440 -0.202 RESID 713 (F): CA 58.165 58.165 57.446 0.719 RESID 713 (F): CB 41.804 41.804 43.171 -1.367 RESID 713 (F): H 9.464 9.464 8.460 1.004 RESID 714 (N): N 125.719 125.719 122.787 2.932 RESID 714 (N): HA 3.941 3.941 4.021 -0.080 RESID 714 (N): C 174.003 174.003 174.332 -0.329 RESID 714 (N): CA 55.230 55.230 53.955 1.275 RESID 714 (N): CB 36.140 36.140 37.293 -1.153 RESID 714 (N): H 8.411 8.411 8.446 -0.035 RESID 715 (D): N 117.904 117.904 114.375 3.529 RESID 715 (D): HA 4.621 4.621 4.212 0.409 RESID 715 (D): C 174.858 174.858 174.885 -0.027 RESID 715 (D): CA 55.182 55.182 55.963 -0.781 RESID 715 (D): CB 40.886 40.886 40.419 0.467 RESID 715 (D): H 8.542 8.542 8.374 0.168 RESID 716 (E): N 118.707 118.707 115.747 2.960 RESID 716 (E): HA 4.710 4.710 4.554 0.156 RESID 716 (E): C 173.755 173.755 174.261 -0.506 RESID 716 (E): CA 55.047 55.047 54.963 0.084 RESID 716 (E): CB 34.286 34.286 33.710 0.576 RESID 716 (E): H 7.889 7.889 7.537 0.352 RESID 717 (V): N 120.720 120.720 125.007 -4.287 RESID 717 (V): HA 4.430 4.430 4.299 0.131 RESID 717 (V): C 175.071 175.071 176.262 -1.191 RESID 717 (V): CA 62.139 62.139 62.969 -0.830 RESID 717 (V): CB 32.071 32.071 32.154 -0.083 RESID 717 (V): H 8.536 8.536 8.526 0.010 RESID 718 (K): N 126.403 126.403 125.322 1.081 RESID 718 (K): HA 4.555 4.555 4.704 -0.149 RESID 718 (K): C 174.578 174.578 174.397 0.181 RESID 718 (K): CA 53.117 53.117 53.849 -0.731 RESID 718 (K): CB 34.906 34.906 36.312 -1.406 RESID 718 (K): H 8.879 8.879 8.712 0.167 RESID 719 (H): N 118.939 118.939 118.416 0.523 RESID 719 (H): HA 5.510 5.510 5.423 0.087 RESID 719 (H): C 174.482 174.482 175.004 -0.522 RESID 719 (H): CA 55.418 55.418 55.097 0.321 RESID 719 (H): CB 35.249 35.249 33.187 2.062 RESID 719 (H): H 8.846 8.846 8.392 0.454 RESID 720 (I): N 124.690 124.690 123.690 1.000 RESID 720 (I): HA 4.508 4.508 4.460 0.048 RESID 720 (I): C 176.221 176.221 174.947 1.274 RESID 720 (I): CA 60.283 60.283 60.215 0.068 RESID 720 (I): CB 43.022 43.022 39.655 3.367 RESID 720 (I): H 9.704 9.704 9.199 0.505 RESID 721 (K): N 126.432 126.432 128.061 -1.629 RESID 721 (K): HA 4.135 4.135 4.303 -0.168 RESID 721 (K): C 174.783 174.783 175.192 -0.409 RESID 721 (K): CA 58.478 58.478 56.651 1.827 RESID 721 (K): CB 33.853 33.853 32.970 0.883 RESID 721 (K): H 9.100 9.100 8.701 0.399 RESID 722 (V): N 123.306 123.306 122.651 0.655 RESID 722 (V): HA 4.258 4.258 4.283 -0.025 RESID 722 (V): C 174.284 174.284 174.823 -0.539 RESID 722 (V): CA 61.293 61.293 61.328 -0.035 RESID 722 (V): CB 32.546 32.546 32.248 0.298 RESID 722 (V): H 8.441 8.441 7.909 0.532 RESID 723 (V): N 126.508 126.508 127.957 -1.449 RESID 723 (V): HA 4.282 4.282 4.451 -0.169 RESID 723 (V): C 174.127 174.127 174.898 -0.771 RESID 723 (V): CA 61.600 61.600 61.223 0.377 RESID 723 (V): CB 33.717 33.717 32.897 0.820 RESID 723 (V): H 8.462 8.462 7.952 0.510 RESID 724 (E): N 126.016 126.016 128.280 -2.264 RESID 724 (E): HA 5.226 5.226 5.159 0.067 RESID 724 (E): C 175.409 175.409 175.182 0.227 RESID 724 (E): CA 54.751 54.751 54.865 -0.114 RESID 724 (E): CB 32.457 32.457 31.329 1.128 RESID 724 (E): H 8.619 8.619 8.632 -0.013 RESID 725 (K): N 125.813 125.813 124.857 0.956 RESID 725 (K): HA 4.497 4.497 4.622 -0.125 RESID 725 (K): C 175.635 175.635 175.642 -0.007 RESID 725 (K): CA 56.423 56.423 55.822 0.602 RESID 725 (K): CB 35.298 35.298 35.343 -0.045 RESID 725 (K): H 8.740 8.740 8.584 0.156 RESID 726 (D): N 126.958 126.958 124.592 2.366 RESID 726 (D): HA 4.231 4.231 4.272 -0.041 RESID 726 (D): C 174.341 174.341 174.964 -0.623 RESID 726 (D): CA 56.253 56.253 55.297 0.956 RESID 726 (D): CB 39.499 39.499 39.755 -0.256 RESID 726 (D): H 9.499 9.499 8.933 0.566 RESID 727 (N): N 110.214 110.214 111.992 -1.778 RESID 727 (N): HA 4.265 4.265 4.192 0.073 RESID 727 (N): C 173.779 173.779 173.684 0.095 RESID 727 (N): CA 54.689 54.689 54.493 0.196 RESID 727 (N): CB 37.488 37.488 37.431 0.057 RESID 727 (N): H 8.348 8.348 8.541 -0.193 RESID 728 (W): N 119.007 119.007 114.719 4.288 RESID 728 (W): HA 5.390 5.390 5.094 0.296 RESID 728 (W): C 174.779 174.779 175.043 -0.264 RESID 728 (W): CA 56.826 56.826 55.279 1.547 RESID 728 (W): CB 33.555 33.555 32.313 1.242 RESID 728 (W): H 8.063 8.063 7.439 0.624 RESID 729 (I): N 122.016 122.016 120.662 1.354 RESID 729 (I): HA 5.600 5.600 5.236 0.364 RESID 729 (I): C 175.184 175.184 174.171 1.013 RESID 729 (I): CA 58.854 58.854 59.230 -0.376 RESID 729 (I): CB 41.596 41.596 41.317 0.279 RESID 729 (I): H 9.378 9.378 9.302 0.076 RESID 730 (H): N 121.306 121.306 121.421 -0.115 RESID 730 (H): HA 5.218 5.218 5.264 -0.046 RESID 730 (H): C 173.714 173.714 173.993 -0.279 RESID 730 (H): CA 56.642 56.642 56.054 0.588 RESID 730 (H): CB 32.505 32.505 31.831 0.674 RESID 730 (H): H 9.048 9.048 8.305 0.743 RESID 731 (I): N 112.643 112.643 115.862 -3.219 RESID 731 (I): HA 4.937 4.937 4.590 0.347 RESID 731 (I): C 175.442 175.442 175.922 -0.480 RESID 731 (I): CA 62.678 62.678 61.688 0.990 RESID 731 (I): CB 39.406 39.406 39.087 0.319 RESID 731 (I): H 9.499 9.499 8.664 0.835 RESID 732 (T): N 115.752 115.752 111.009 4.743 RESID 732 (T): HA 4.812 4.812 4.602 0.210 RESID 732 (T): C 173.575 173.575 174.625 -1.050 RESID 732 (T): CA 58.650 58.650 59.852 -1.202 RESID 732 (T): CB 70.177 70.177 71.529 -1.352 RESID 732 (T): H 8.364 8.364 7.798 0.566 RESID 733 (E): N 124.910 124.910 120.082 4.828 RESID 733 (E): HA 2.973 2.973 4.499 -1.526 RESID 733 (E): C 175.609 175.609 175.260 0.349 RESID 733 (E): CA 58.662 58.662 56.471 2.191 RESID 733 (E): CB 28.963 28.963 28.870 0.093 RESID 733 (E): H 8.754 8.754 8.999 -0.245 RESID 734 (A): N 117.847 117.847 121.605 -3.758 RESID 734 (A): HA 3.940 3.940 4.390 -0.450 RESID 734 (A): C 177.033 177.033 177.119 -0.086 RESID 734 (A): CA 53.174 53.174 52.743 0.431 RESID 734 (A): CB 19.493 19.493 20.343 -0.850 RESID 734 (A): H 7.538 7.538 7.881 -0.343 RESID 735 (K): N 119.518 119.518 121.753 -2.235 RESID 735 (K): HA 4.111 4.111 4.219 -0.108 RESID 735 (K): C 171.953 171.953 175.080 -3.127 RESID 735 (K): CA 54.699 54.699 55.759 -1.060 RESID 735 (K): CB 33.285 33.285 33.401 -0.116 RESID 735 (K): H 7.326 7.326 7.863 -0.537 RESID 736 (K): N 123.200 123.200 121.279 1.921 RESID 736 (K): HA 4.731 4.731 4.335 0.396 RESID 736 (K): C 175.123 175.123 175.182 -0.059 RESID 736 (K): CA 55.110 55.110 55.226 -0.116 RESID 736 (K): CB 34.970 34.970 34.880 0.090 RESID 736 (K): H 7.893 7.893 7.817 0.076 RESID 737 (F): N 117.916 117.916 120.023 -2.107 RESID 737 (F): HA 4.994 4.994 4.630 0.364 RESID 737 (F): C 175.595 175.595 175.622 -0.027 RESID 737 (F): CA 56.941 56.941 56.935 0.006 RESID 737 (F): CB 43.413 43.413 43.074 0.339 RESID 737 (F): H 9.121 9.121 8.988 0.133 RESID 738 (D): N 119.341 119.341 120.500 -1.159 RESID 738 (D): HA 4.749 4.749 5.062 -0.313 RESID 738 (D): C 176.035 176.035 176.476 -0.441 RESID 738 (D): CA 55.712 55.712 55.840 -0.128 RESID 738 (D): CB 41.709 41.709 41.860 -0.151 RESID 738 (D): H 9.377 9.377 9.092 0.285 RESID 739 (S): N 108.518 108.518 110.345 -1.827 RESID 739 (S): HA 4.694 4.694 4.644 0.050 RESID 739 (S): C 173.791 173.791 174.128 -0.337 RESID 739 (S): CA 57.049 57.049 57.265 -0.216 RESID 739 (S): CB 66.839 66.839 65.876 0.963 RESID 739 (S): H 7.447 7.447 7.453 -0.006 RESID 740 (L): N 122.626 122.626 122.184 0.442 RESID 740 (L): HA 3.811 3.811 4.078 -0.267 RESID 740 (L): C 177.172 177.172 177.484 -0.312 RESID 740 (L): CA 57.469 57.469 58.250 -0.781 RESID 740 (L): CB 40.819 40.819 41.668 -0.849 RESID 740 (L): H 8.969 8.969 8.746 0.223 RESID 741 (L): N 116.575 116.575 119.405 -2.830 RESID 741 (L): HA 3.837 3.837 3.866 -0.029 RESID 741 (L): C 177.492 177.492 178.402 -0.910 RESID 741 (L): CA 58.264 58.264 58.620 -0.356 RESID 741 (L): CB 41.929 41.929 41.683 0.246 RESID 741 (L): H 7.770 7.770 8.008 -0.238 RESID 742 (E): N 116.865 116.865 119.184 -2.319 RESID 742 (E): HA 3.918 3.918 4.200 -0.282 RESID 742 (E): C 178.252 178.252 179.054 -0.802 RESID 742 (E): CA 59.391 59.391 59.360 0.031 RESID 742 (E): CB 30.459 30.459 29.464 0.995 RESID 742 (E): H 7.585 7.585 7.775 -0.190 RESID 743 (L): N 122.164 122.164 120.498 1.666 RESID 743 (L): HA 2.028 2.028 2.711 -0.683 RESID 743 (L): C 177.335 177.335 178.350 -1.015 RESID 743 (L): CA 58.771 58.771 57.777 0.994 RESID 743 (L): CB 41.827 41.827 41.581 0.246 RESID 743 (L): H 7.109 7.109 7.504 -0.395 RESID 744 (V): N 119.760 119.760 118.974 0.786 RESID 744 (V): HA 2.853 2.853 3.264 -0.411 RESID 744 (V): C 177.675 177.675 178.044 -0.369 RESID 744 (V): CA 67.113 67.113 67.108 0.005 RESID 744 (V): CB 31.111 31.111 31.144 -0.033 RESID 744 (V): H 8.113 8.113 8.264 -0.151 RESID 745 (E): N 116.227 116.227 120.017 -3.790 RESID 745 (E): HA 3.762 3.762 4.198 -0.436 RESID 745 (E): C 179.530 179.530 179.249 0.281 RESID 745 (E): CA 59.438 59.438 59.072 0.366 RESID 745 (E): CB 29.152 29.152 29.608 -0.456 RESID 745 (E): H 8.182 8.182 8.269 -0.087 RESID 746 (Y): N 120.102 120.102 120.195 -0.093 RESID 746 (Y): HA 4.147 4.147 3.967 0.180 RESID 746 (Y): C 179.970 179.970 177.965 2.005 RESID 746 (Y): CA 62.730 62.730 61.713 1.017 RESID 746 (Y): CB 38.888 38.888 38.660 0.228 RESID 746 (Y): H 7.795 7.795 8.073 -0.278 RESID 747 (Y): N 118.508 118.508 116.853 1.655 RESID 747 (Y): HA 5.101 5.101 4.448 0.653 RESID 747 (Y): C 175.885 175.885 178.503 -2.618 RESID 747 (Y): CA 61.177 61.177 61.151 0.026 RESID 747 (Y): CB 37.043 37.043 37.882 -0.839 RESID 747 (Y): H 7.798 7.798 8.245 -0.447 RESID 748 (Q): N 118.741 118.741 118.135 0.606 RESID 748 (Q): HA 4.420 4.420 3.792 0.628 RESID 748 (Q): C 177.767 177.767 176.596 1.171 RESID 748 (Q): CA 57.871 57.871 58.914 -1.043 RESID 748 (Q): CB 28.673 28.673 28.431 0.242 RESID 748 (Q): H 7.925 7.925 7.752 0.173 RESID 749 (C): N 111.312 111.312 113.980 -2.668 RESID 749 (C): HA 4.641 4.641 4.288 0.353 RESID 749 (C): C 173.010 173.010 175.067 -2.057 RESID 749 (C): CA 57.535 57.535 59.249 -1.714 RESID 749 (C): CB 29.179 29.179 29.616 -0.437 RESID 749 (C): H 7.178 7.178 7.172 0.006 RESID 750 (H): N 120.386 120.386 119.614 0.772 RESID 750 (H): HA 4.368 4.368 4.535 -0.167 RESID 750 (H): C 171.815 171.815 174.313 -2.498 RESID 750 (H): CA 55.168 55.168 55.109 0.059 RESID 750 (H): CB 29.306 29.306 30.410 -1.104 RESID 750 (H): H 7.540 7.540 7.547 -0.007 RESID 751 (S): N 113.259 113.259 117.572 -4.313 RESID 751 (S): HA 3.812 3.812 4.258 -0.446 RESID 751 (S): C 176.644 176.644 176.069 0.575 RESID 751 (S): CA 58.040 58.040 57.430 0.610 RESID 751 (S): CB 62.954 62.954 63.957 -1.003 RESID 751 (S): H 8.397 8.397 8.779 -0.382 RESID 752 (L): N 127.166 127.166 127.092 0.074 RESID 752 (L): HA 4.140 4.140 4.328 -0.188 RESID 752 (L): C 177.462 177.462 178.011 -0.549 RESID 752 (L): CA 58.300 58.300 57.495 0.805 RESID 752 (L): CB 42.332 42.332 41.679 0.653 RESID 752 (L): H 8.580 8.580 8.565 0.015 RESID 753 (K): N 122.119 122.119 119.023 3.096 RESID 753 (K): HA 4.440 4.440 4.439 0.001 RESID 753 (K): C 176.253 176.253 179.043 -2.790 RESID 753 (K): CA 57.229 57.229 58.782 -1.553 RESID 753 (K): CB 32.344 32.344 31.700 0.644 RESID 753 (K): H 8.322 8.322 7.568 0.754 RESID 754 (E): N 115.310 115.310 119.788 -4.478 RESID 754 (E): HA 4.137 4.137 4.053 0.084 RESID 754 (E): C 176.704 176.704 178.326 -1.622 RESID 754 (E): CA 58.489 58.489 58.761 -0.272 RESID 754 (E): CB 29.677 29.677 29.393 0.284 RESID 754 (E): H 7.197 7.197 7.897 -0.700 RESID 755 (S): N 113.390 113.390 113.928 -0.538 RESID 755 (S): HA 4.583 4.583 4.361 0.222 RESID 755 (S): C 171.185 171.185 174.660 -3.475 RESID 755 (S): CA 59.569 59.569 59.473 0.096 RESID 755 (S): CB 66.435 66.435 64.416 2.019 RESID 755 (S): H 7.857 7.857 7.559 0.298 RESID 756 (F): N 121.328 121.328 121.145 0.183 RESID 756 (F): HA 4.765 4.765 4.807 -0.042 RESID 756 (F): C 175.774 175.774 175.745 0.029 RESID 756 (F): CA 56.871 56.871 55.688 1.183 RESID 756 (F): CB 39.711 39.711 38.595 1.116 RESID 756 (F): H 8.409 8.409 8.582 -0.173 RESID 757 (K): N 121.656 121.656 125.208 -3.552 RESID 757 (K): HA 4.113 4.113 4.179 -0.066 RESID 757 (K): C 177.188 177.188 177.356 -0.168 RESID 757 (K): CA 59.736 59.736 59.267 0.470 RESID 757 (K): CB 32.356 32.356 32.350 0.006 RESID 757 (K): H 8.602 8.602 8.851 -0.249 RESID 758 (Q): N 115.783 115.783 116.236 -0.453 RESID 758 (Q): HA 4.383 4.383 4.266 0.117 RESID 758 (Q): C 175.849 175.849 176.078 -0.229 RESID 758 (Q): CA 55.832 55.832 56.693 -0.861 RESID 758 (Q): CB 28.317 28.317 28.993 -0.676 RESID 758 (Q): H 9.139 9.139 8.425 0.714 RESID 759 (L): N 124.876 124.876 121.603 3.273 RESID 759 (L): HA 3.692 3.692 4.731 -1.039 RESID 759 (L): C 173.219 173.219 174.809 -1.590 RESID 759 (L): CA 52.448 52.448 54.579 -2.131 RESID 759 (L): CB 41.988 41.988 43.800 -1.812 RESID 759 (L): H 7.924 7.924 7.736 0.188 RESID 760 (D): N 119.263 119.263 122.779 -3.516 RESID 760 (D): HA 4.567 4.567 4.822 -0.255 RESID 760 (D): C 173.570 173.570 174.116 -0.546 RESID 760 (D): CA 51.875 51.875 53.858 -1.984 RESID 760 (D): CB 39.029 39.029 42.005 -2.976 RESID 760 (D): H 6.564 6.564 8.818 -2.254 RESID 761 (T): N 117.311 117.311 113.382 3.929 RESID 761 (T): HA 4.701 4.701 4.206 0.495 RESID 761 (T): C 172.169 172.169 172.714 -0.545 RESID 761 (T): CA 60.491 60.491 59.692 0.799 RESID 761 (T): CB 69.358 69.358 70.130 -0.772 RESID 761 (T): H 7.699 7.699 7.492 0.207 RESID 762 (T): N 114.211 114.211 113.541 0.670 RESID 762 (T): HA 4.603 4.603 4.487 0.116 RESID 762 (T): C 175.647 175.647 173.649 1.998 RESID 762 (T): CA 60.899 60.899 60.114 0.785 RESID 762 (T): CB 70.981 70.981 72.028 -1.047 RESID 762 (T): H 7.300 7.300 8.007 -0.707 RESID 763 (L): N 117.640 117.640 121.679 -4.039 RESID 763 (L): HA 3.523 3.523 3.680 -0.157 RESID 763 (L): C 174.500 174.500 176.378 -1.878 RESID 763 (L): CA 54.155 54.155 54.867 -0.712 RESID 763 (L): CB 35.747 35.747 38.992 -3.245 RESID 763 (L): H 8.113 8.113 8.511 -0.399 RESID 764 (K): N 127.345 127.345 122.838 4.507 RESID 764 (K): HA 4.011 4.011 4.150 -0.139 RESID 764 (K): C 176.781 176.781 176.440 0.341 RESID 764 (K): CA 59.888 59.888 57.081 2.807 RESID 764 (K): CB 35.223 35.223 34.353 0.870 RESID 764 (K): H 7.181 7.181 7.951 -0.770 RESID 765 (Y): N 115.756 115.756 117.809 -2.053 RESID 765 (Y): HA 5.521 5.521 4.973 0.548 RESID 765 (Y): C 172.106 172.106 172.455 -0.349 RESID 765 (Y): CA 52.621 52.621 55.398 -2.777 RESID 765 (Y): CB 40.518 40.518 38.791 1.727 RESID 765 (Y): H 7.877 7.877 7.663 0.214 RESID 766 (P): HA 3.673 3.673 4.236 -0.563 RESID 766 (P): C 180.696 180.696 176.636 4.060 RESID 766 (P): CA 62.611 62.611 61.884 0.727 RESID 767 (Y): N 122.570 122.570 115.644 6.926 RESID 767 (Y): HA 3.817 3.817 3.995 -0.178 RESID 767 (Y): C 174.769 174.769 177.300 -2.531 RESID 767 (Y): CA 61.183 61.183 60.279 0.904 RESID 767 (Y): CB 37.467 37.467 37.620 -0.153 RESID 767 (Y): H 8.341 8.341 8.108 0.233 RESID 768 (K): N 118.398 118.398 117.802 0.596 RESID 768 (K): HA 3.942 3.942 4.057 -0.115 RESID 768 (K): C 176.453 176.453 176.024 0.429 RESID 768 (K): CA 56.901 56.901 57.288 -0.387 RESID 768 (K): CB 32.581 32.581 32.642 -0.061 RESID 768 (K): H 6.790 6.790 6.809 -0.019 RESID 769 (S): N 114.260 114.260 112.810 1.450 RESID 769 (S): HA 4.384 4.384 4.323 0.061 RESID 769 (S): C 174.124 174.124 174.510 -0.386 RESID 769 (S): CA 58.802 58.802 58.510 0.292 RESID 769 (S): CB 64.206 64.206 62.946 1.260 RESID 769 (S): H 7.769 7.769 8.033 -0.264 RESID 770 (R): N 122.485 122.485 122.150 0.335 RESID 770 (R): HA 4.378 4.378 4.386 -0.008 RESID 770 (R): C 175.139 175.139 175.755 -0.616 RESID 770 (R): CA 55.628 55.628 56.090 -0.463 RESID 770 (R): CB 30.935 30.935 30.144 0.791 RESID 770 (R): H 8.109 8.109 8.314 -0.205 N HA C CA CB H RESID 661 (P): ----- 0.172 ----- ----- ----- ----- RESID 662 (P): ----- -0.106 0.498 0.277 -0.493 ----- RESID 663 (S): 0.102 0.077 0.281 -0.179 0.687 0.080 RESID 664 (R): -1.348 -0.010 -0.159 0.141 -0.377 0.171 RESID 665 (E): 1.345 -0.287 0.527 0.738 -2.261 0.267 RESID 666 (I): 1.184 -0.353 -1.852 -0.634 0.660 -0.457 RESID 667 (D): -3.770 -0.045 0.350 -2.358 -0.317 -0.544 RESID 668 (Y): 1.075 -0.263 -1.286 1.847 -1.597 0.131 RESID 669 (T): -2.520 0.941 0.092 0.086 0.967 0.326 RESID 670 (A): -1.285 0.070 0.014 -0.655 0.236 0.133 RESID 671 (Y): -0.272 0.063 2.252 0.719 -0.113 0.208 RESID 672 (P): ----- 0.245 -2.732 0.070 -0.422 ----- RESID 673 (W): -2.254 -0.169 1.202 -1.442 3.912 -1.006 RESID 674 (F): -0.406 -0.245 1.350 3.596 -1.866 -0.400 RESID 675 (A): 1.365 -0.014 0.663 1.508 0.263 0.360 RESID 676 (G): ----- ----- 0.447 1.740 ----- ----- RESID 677 (N): 5.497 -0.171 -0.435 0.513 -1.318 0.052 RESID 678 (M): 1.790 -0.287 -0.327 0.537 1.365 -0.615 RESID 679 (E): 4.238 -0.236 0.504 0.402 0.276 0.260 RESID 680 (R): 3.995 -0.653 -0.271 1.225 0.345 0.601 RESID 681 (Q): -0.005 0.039 0.179 1.021 0.145 0.350 RESID 682 (Q): -2.403 -0.080 -0.212 0.179 -0.302 -0.428 RESID 683 (T): -0.369 -0.244 -0.620 -0.604 -0.400 0.023 RESID 684 (D): 2.289 -0.110 0.081 0.552 -0.816 -0.080 RESID 685 (N): -2.815 -0.202 -1.022 0.527 -0.105 -0.065 RESID 686 (L): -1.475 0.106 0.899 -0.303 0.805 -0.460 RESID 687 (L): -2.228 -0.091 -0.076 0.087 1.180 0.128 RESID 688 (K): -0.410 -0.210 -1.808 1.188 -0.095 0.295 RESID 689 (S): -1.985 0.235 -0.568 -1.776 0.296 -0.286 RESID 690 (H): 0.780 0.106 -0.302 -0.623 1.057 0.333 RESID 691 (A): -1.012 -0.273 2.767 0.693 -0.541 -0.152 RESID 692 (S): 1.833 -0.404 -0.416 0.784 0.177 0.620 RESID 693 (G): -2.316 ----- 0.686 -0.284 ----- 0.652 RESID 694 (T): 0.960 0.563 -0.643 0.317 -0.847 0.758 RESID 695 (Y): 0.148 0.361 -1.492 0.365 2.594 -0.044 RESID 696 (L): 0.396 0.220 -0.079 -1.243 0.756 0.402 RESID 697 (I): 2.697 0.502 -1.396 -0.219 -2.607 1.089 RESID 698 (R): -1.146 0.321 -0.613 -1.959 -0.310 0.055 RESID 699 (E): 2.191 0.172 0.941 -0.277 -0.265 0.377 RESID 700 (R): 0.695 -0.234 ----- ----- -0.742 -0.035 RESID 701 (P): ----- -0.031 ----- 0.215 -0.806 ----- RESID 702 (A): -5.534 -0.033 0.696 -0.168 -0.096 0.050 RESID 703 (E): -0.838 -0.032 0.410 0.092 0.408 -0.651 RESID 704 (A): -1.637 -0.053 2.589 1.390 -1.050 0.703 RESID 705 (E): 0.077 -0.234 -0.150 -0.718 -4.235 -0.650 RESID 706 (R): -0.515 -0.376 -0.840 -0.454 0.347 0.085 RESID 707 (F): -2.944 0.800 0.230 -1.248 -0.673 0.503 RESID 708 (A): -3.314 0.520 0.956 -0.354 0.197 0.258 RESID 709 (I): -4.548 -0.089 -0.465 0.150 0.552 0.399 RESID 710 (S): 5.543 0.183 -0.506 0.405 -1.253 0.126 RESID 711 (I): -0.758 0.102 -0.023 -2.088 0.289 0.474 RESID 712 (K): 0.656 0.016 0.412 -0.607 -0.174 0.369 RESID 713 (F): 4.131 -0.346 -0.202 0.719 -1.367 1.004 RESID 714 (N): 2.932 -0.080 -0.329 1.275 -1.153 -0.035 RESID 715 (D): 3.529 0.409 -0.027 -0.781 0.467 0.168 RESID 716 (E): 2.960 0.156 -0.506 0.084 0.576 0.352 RESID 717 (V): -4.287 0.131 -1.191 -0.830 -0.083 0.010 RESID 718 (K): 1.081 -0.149 0.181 -0.731 -1.406 0.167 RESID 719 (H): 0.523 0.087 -0.522 0.321 2.062 0.454 RESID 720 (I): 1.000 0.048 1.274 0.068 3.367 0.505 RESID 721 (K): -1.629 -0.168 -0.409 1.827 0.883 0.399 RESID 722 (V): 0.655 -0.025 -0.539 -0.035 0.298 0.532 RESID 723 (V): -1.449 -0.169 -0.771 0.377 0.820 0.510 RESID 724 (E): -2.264 0.067 0.227 -0.114 1.128 -0.013 RESID 725 (K): 0.956 -0.125 -0.007 0.602 -0.045 0.156 RESID 726 (D): 2.366 -0.041 -0.623 0.956 -0.256 0.566 RESID 727 (N): -1.778 0.073 0.095 0.196 0.057 -0.193 RESID 728 (W): 4.288 0.296 -0.264 1.547 1.242 0.624 RESID 729 (I): 1.354 0.364 1.013 -0.376 0.279 0.076 RESID 730 (H): -0.115 -0.046 -0.279 0.588 0.674 0.743 RESID 731 (I): -3.219 0.347 -0.480 0.990 0.319 0.835 RESID 732 (T): 4.743 0.210 -1.050 -1.202 -1.352 0.566 RESID 733 (E): 4.828 -1.526 0.349 2.191 0.093 -0.245 RESID 734 (A): -3.758 -0.450 -0.086 0.431 -0.850 -0.343 RESID 735 (K): -2.235 -0.108 -3.127 -1.060 -0.116 -0.537 RESID 736 (K): 1.921 0.396 -0.059 -0.116 0.090 0.076 RESID 737 (F): -2.107 0.364 -0.027 0.006 0.339 0.133 RESID 738 (D): -1.159 -0.313 -0.441 -0.128 -0.151 0.285 RESID 739 (S): -1.827 0.050 -0.337 -0.216 0.963 -0.006 RESID 740 (L): 0.442 -0.267 -0.312 -0.781 -0.849 0.223 RESID 741 (L): -2.830 -0.029 -0.910 -0.356 0.246 -0.238 RESID 742 (E): -2.319 -0.282 -0.802 0.031 0.995 -0.190 RESID 743 (L): 1.666 -0.683 -1.015 0.994 0.246 -0.395 RESID 744 (V): 0.786 -0.411 -0.369 0.005 -0.033 -0.151 RESID 745 (E): -3.790 -0.436 0.281 0.366 -0.456 -0.087 RESID 746 (Y): -0.093 0.180 2.005 1.017 0.228 -0.278 RESID 747 (Y): 1.655 0.653 -2.618 0.026 -0.839 -0.447 RESID 748 (Q): 0.606 0.628 1.171 -1.043 0.242 0.173 RESID 749 (C): -2.668 0.353 -2.057 -1.714 -0.437 0.006 RESID 750 (H): 0.772 -0.167 -2.498 0.059 -1.104 -0.007 RESID 751 (S): -4.313 -0.446 0.575 0.610 -1.003 -0.382 RESID 752 (L): 0.074 -0.188 -0.549 0.805 0.653 0.015 RESID 753 (K): 3.096 0.001 -2.790 -1.553 0.644 0.754 RESID 754 (E): -4.478 0.084 -1.622 -0.272 0.284 -0.700 RESID 755 (S): -0.538 0.222 -3.475 0.096 2.019 0.298 RESID 756 (F): 0.183 -0.042 0.029 1.183 1.116 -0.173 RESID 757 (K): -3.552 -0.066 -0.168 0.470 0.006 -0.249 RESID 758 (Q): -0.453 0.117 -0.229 -0.861 -0.676 0.714 RESID 759 (L): 3.273 -1.039 -1.590 -2.131 -1.812 0.188 RESID 760 (D): -3.516 -0.255 -0.546 -1.984 -2.976 -2.254 RESID 761 (T): 3.929 0.495 -0.545 0.799 -0.772 0.207 RESID 762 (T): 0.670 0.116 1.998 0.785 -1.047 -0.707 RESID 763 (L): -4.039 -0.157 -1.878 -0.712 -3.245 -0.399 RESID 764 (K): 4.507 -0.139 0.341 2.807 0.870 -0.770 RESID 765 (Y): -2.053 0.548 -0.349 -2.777 1.727 0.214 RESID 766 (P): ----- -0.563 4.060 0.727 ----- ----- RESID 767 (Y): 6.926 -0.178 -2.531 0.904 -0.153 0.233 RESID 768 (K): 0.596 -0.115 0.429 -0.387 -0.061 -0.019 RESID 769 (S): 1.450 0.061 -0.386 0.292 1.260 -0.264 RESID 770 (R): 0.335 -0.008 -0.616 -0.463 0.791 -0.205 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 105 Average Difference: 0.010 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 113 Average Difference: 0.017 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 108 Average Difference: 0.236 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 109 Average Difference: -0.037 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 107 Average Difference: 0.032 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 105 Average Difference: -0.063 +/- 0.469 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.886 0.679 RESID 660 (R): HA 4.630 4.630 4.285 0.345 RESID 660 (R): C 173.529 173.529 174.020 -0.491 RESID 660 (R): CA 53.869 53.869 56.066 -2.197 RESID 660 (R): CB 30.428 30.428 29.868 0.560 RESID 660 (R): H 8.295 8.295 8.046 0.249 RESID 661 (P): HA 4.672 4.672 4.662 0.010 RESID 662 (P): HA 4.412 4.412 4.511 -0.099 RESID 662 (P): C 177.096 177.096 176.574 0.522 RESID 662 (P): CA 63.296 63.296 62.565 0.731 RESID 662 (P): CB 32.022 32.022 32.503 -0.481 RESID 663 (S): N 116.025 116.025 114.552 1.473 RESID 663 (S): HA 4.374 4.374 4.635 -0.261 RESID 663 (S): C 174.815 174.815 173.707 1.108 RESID 663 (S): CA 58.797 58.797 58.590 0.207 RESID 663 (S): CB 64.024 64.024 63.446 0.578 RESID 663 (S): H 8.406 8.406 8.395 0.011 RESID 664 (R): N 122.062 122.062 124.537 -2.475 RESID 664 (R): HA 4.379 4.379 4.658 -0.279 RESID 664 (R): C 175.958 175.958 175.941 0.017 RESID 664 (R): CA 56.136 56.136 55.958 0.178 RESID 664 (R): CB 30.712 30.712 31.096 -0.384 RESID 664 (R): H 8.371 8.371 8.607 -0.236 RESID 665 (E): N 122.160 122.160 123.660 -1.500 RESID 665 (E): HA 4.313 4.313 4.595 -0.282 RESID 665 (E): C 175.842 175.842 176.020 -0.178 RESID 665 (E): CA 56.410 56.410 55.726 0.684 RESID 665 (E): CB 29.972 29.972 31.209 -1.237 RESID 665 (E): H 8.352 8.352 8.501 -0.149 RESID 666 (I): N 123.828 123.828 121.685 2.143 RESID 666 (I): HA 3.840 3.840 4.297 -0.457 RESID 666 (I): C 174.373 174.373 175.497 -1.124 RESID 666 (I): CA 60.927 60.927 60.929 -0.003 RESID 666 (I): CB 39.541 39.541 39.082 0.459 RESID 666 (I): H 7.938 7.938 8.357 -0.419 RESID 667 (D): N 124.338 124.338 127.782 -3.444 RESID 667 (D): HA 4.619 4.619 4.802 -0.183 RESID 667 (D): C 177.006 177.006 176.550 0.456 RESID 667 (D): CA 52.052 52.052 53.965 -1.913 RESID 667 (D): CB 40.364 40.364 41.446 -1.082 RESID 667 (D): H 8.111 8.111 8.722 -0.611 RESID 668 (Y): N 125.199 125.199 123.583 1.616 RESID 668 (Y): HA 4.188 4.188 4.285 -0.097 RESID 668 (Y): C 175.947 175.947 177.056 -1.109 RESID 668 (Y): CA 60.683 60.683 60.204 0.479 RESID 668 (Y): CB 36.236 36.236 37.843 -1.607 RESID 668 (Y): H 8.495 8.495 8.540 -0.045 RESID 669 (T): N 108.617 108.617 111.678 -3.061 RESID 669 (T): HA 4.148 4.148 3.628 0.520 RESID 669 (T): C 175.184 175.184 175.419 -0.235 RESID 669 (T): CA 65.022 65.022 64.020 1.002 RESID 669 (T): CB 69.280 69.280 67.670 1.610 RESID 669 (T): H 8.011 8.011 7.947 0.064 RESID 670 (A): N 121.275 121.275 123.374 -2.099 RESID 670 (A): HA 4.076 4.076 4.109 -0.033 RESID 670 (A): C 177.815 177.815 177.743 0.072 RESID 670 (A): CA 52.556 52.556 52.753 -0.197 RESID 670 (A): CB 18.874 18.874 18.635 0.239 RESID 670 (A): H 7.411 7.411 7.244 0.167 RESID 671 (Y): N 117.883 117.883 118.116 -0.233 RESID 671 (Y): HA 4.301 4.301 4.132 0.169 RESID 671 (Y): C 176.698 176.698 175.798 0.900 RESID 671 (Y): CA 56.986 56.986 56.777 0.209 RESID 671 (Y): CB 36.815 36.815 36.975 -0.160 RESID 671 (Y): H 7.538 7.538 7.330 0.208 RESID 672 (P): HA 4.356 4.356 4.234 0.122 RESID 672 (P): C 173.452 173.452 175.958 -2.506 RESID 672 (P): CA 64.323 64.323 64.126 0.197 RESID 672 (P): CB 31.223 31.223 32.108 -0.885 RESID 673 (W): N 110.044 110.044 112.663 -2.619 RESID 673 (W): HA 4.792 4.792 4.867 -0.075 RESID 673 (W): C 175.577 175.577 174.178 1.399 RESID 673 (W): CA 53.157 53.157 54.458 -1.301 RESID 673 (W): CB 32.373 32.373 28.898 3.474 RESID 673 (W): H 6.229 6.229 7.232 -1.003 RESID 674 (F): N 123.205 123.205 123.015 0.190 RESID 674 (F): HA 5.171 5.171 4.948 0.223 RESID 674 (F): C 174.832 174.832 174.001 0.831 RESID 674 (F): CA 59.872 59.872 56.939 2.933 RESID 674 (F): CB 40.208 40.208 41.363 -1.155 RESID 674 (F): H 7.625 7.625 7.520 0.105 RESID 675 (A): N 130.669 130.669 129.779 0.890 RESID 675 (A): HA 4.948 4.948 4.844 0.104 RESID 675 (A): C 177.266 177.266 175.191 2.075 RESID 675 (A): CA 51.268 51.268 50.580 0.688 RESID 675 (A): CB 22.428 22.428 22.519 -0.091 RESID 675 (A): H 9.097 9.097 8.972 0.125 RESID 676 (G): C 174.230 174.230 173.968 0.262 RESID 676 (G): CA 46.930 46.930 43.633 3.297 RESID 677 (N): N 124.910 124.910 122.670 2.240 RESID 677 (N): HA 4.894 4.894 4.336 0.558 RESID 677 (N): C 174.597 174.597 173.870 0.727 RESID 677 (N): CA 52.942 52.942 54.198 -1.256 RESID 677 (N): CB 36.959 36.959 38.203 -1.244 RESID 677 (N): H 8.682 8.682 8.512 0.170 RESID 678 (M): N 122.347 122.347 122.420 -0.073 RESID 678 (M): HA 4.115 4.115 4.708 -0.593 RESID 678 (M): C 175.451 175.451 174.684 0.767 RESID 678 (M): CA 56.675 56.675 54.795 1.880 RESID 678 (M): CB 35.208 35.208 36.245 -1.037 RESID 678 (M): H 7.006 7.006 8.280 -1.274 RESID 679 (E): N 124.989 124.989 122.116 2.873 RESID 679 (E): HA 4.291 4.291 4.439 -0.148 RESID 679 (E): C 178.232 178.232 176.897 1.335 RESID 679 (E): CA 56.127 56.127 55.621 0.506 RESID 679 (E): CB 30.932 30.932 31.036 -0.104 RESID 679 (E): H 8.761 8.761 8.722 0.039 RESID 680 (R): N 125.521 125.521 122.666 2.855 RESID 680 (R): HA 3.336 3.336 4.039 -0.703 RESID 680 (R): C 177.707 177.707 178.139 -0.432 RESID 680 (R): CA 61.044 61.044 60.752 0.292 RESID 680 (R): CB 30.057 30.057 30.068 -0.011 RESID 680 (R): H 9.406 9.406 8.834 0.572 RESID 681 (Q): N 117.320 117.320 117.922 -0.602 RESID 681 (Q): HA 4.065 4.065 4.049 0.016 RESID 681 (Q): C 178.317 178.317 178.354 -0.037 RESID 681 (Q): CA 59.751 59.751 58.805 0.946 RESID 681 (Q): CB 27.784 27.784 27.640 0.144 RESID 681 (Q): H 9.048 9.048 8.704 0.344 RESID 682 (Q): N 117.909 117.909 119.778 -1.869 RESID 682 (Q): HA 4.121 4.121 4.160 -0.039 RESID 682 (Q): C 178.190 178.190 178.530 -0.340 RESID 682 (Q): CA 58.743 58.743 58.970 -0.227 RESID 682 (Q): CB 28.315 28.315 28.675 -0.360 RESID 682 (Q): H 7.182 7.182 8.295 -1.113 RESID 683 (T): N 117.007 117.007 116.784 0.223 RESID 683 (T): HA 3.681 3.681 3.935 -0.254 RESID 683 (T): C 175.786 175.786 176.505 -0.719 RESID 683 (T): CA 67.702 67.702 67.936 -0.234 RESID 683 (T): CB 68.000 68.000 68.367 -0.367 RESID 683 (T): H 7.903 7.903 8.367 -0.464 RESID 684 (D): N 122.824 122.824 120.798 2.026 RESID 684 (D): HA 4.280 4.280 4.434 -0.154 RESID 684 (D): C 178.269 178.269 178.508 -0.239 RESID 684 (D): CA 58.136 58.136 57.702 0.434 RESID 684 (D): CB 40.178 40.178 40.897 -0.719 RESID 684 (D): H 8.430 8.430 8.593 -0.163 RESID 685 (N): N 115.634 115.634 118.559 -2.925 RESID 685 (N): HA 4.359 4.359 4.547 -0.188 RESID 685 (N): C 177.065 177.065 178.035 -0.970 RESID 685 (N): CA 55.911 55.911 55.289 0.622 RESID 685 (N): CB 38.506 38.506 38.454 0.052 RESID 685 (N): H 7.647 7.647 7.791 -0.144 RESID 686 (L): N 120.594 120.594 122.063 -1.469 RESID 686 (L): HA 4.229 4.229 3.990 0.239 RESID 686 (L): C 179.502 179.502 178.628 0.874 RESID 686 (L): CA 57.980 57.980 58.649 -0.669 RESID 686 (L): CB 43.103 43.103 42.261 0.842 RESID 686 (L): H 8.093 8.093 8.532 -0.439 RESID 687 (L): N 115.149 115.149 116.808 -1.659 RESID 687 (L): HA 4.082 4.082 4.280 -0.198 RESID 687 (L): C 178.910 178.910 179.108 -0.198 RESID 687 (L): CA 56.917 56.917 56.891 0.026 RESID 687 (L): CB 42.898 42.898 41.715 1.183 RESID 687 (L): H 8.386 8.386 7.970 0.416 RESID 688 (K): N 118.086 118.086 118.944 -0.858 RESID 688 (K): HA 3.738 3.738 4.034 -0.296 RESID 688 (K): C 177.312 177.312 178.014 -0.702 RESID 688 (K): CA 60.509 60.509 59.040 1.469 RESID 688 (K): CB 32.090 32.090 32.544 -0.454 RESID 688 (K): H 7.752 7.752 7.681 0.071 RESID 689 (S): N 111.134 111.134 112.270 -1.136 RESID 689 (S): HA 4.460 4.460 4.297 0.163 RESID 689 (S): C 174.501 174.501 174.505 -0.004 RESID 689 (S): CA 58.559 58.559 60.144 -1.585 RESID 689 (S): CB 63.528 63.528 63.496 0.032 RESID 689 (S): H 7.629 7.629 7.575 0.054 RESID 690 (H): N 120.218 120.218 119.650 0.568 RESID 690 (H): HA 4.656 4.656 4.638 0.018 RESID 690 (H): C 173.855 173.855 174.216 -0.361 RESID 690 (H): CA 56.219 56.219 55.275 0.944 RESID 690 (H): CB 31.924 31.924 30.826 1.098 RESID 690 (H): H 7.701 7.701 7.038 0.663 RESID 691 (A): N 120.317 120.317 122.382 -2.065 RESID 691 (A): HA 4.331 4.331 4.561 -0.230 RESID 691 (A): C 179.494 179.494 176.842 2.652 RESID 691 (A): CA 51.850 51.850 51.325 0.525 RESID 691 (A): CB 20.045 20.045 20.477 -0.433 RESID 691 (A): H 8.453 8.453 8.587 -0.134 RESID 692 (S): N 117.274 117.274 114.762 2.512 RESID 692 (S): HA 4.089 4.089 4.180 -0.091 RESID 692 (S): C 175.336 175.336 175.495 -0.159 RESID 692 (S): CA 60.531 60.531 60.638 -0.107 RESID 692 (S): CB 63.308 63.308 63.628 -0.320 RESID 692 (S): H 8.997 8.997 8.754 0.243 RESID 693 (G): N 113.573 113.573 111.940 1.633 RESID 693 (G): C 174.808 174.808 174.832 -0.024 RESID 693 (G): CA 44.859 44.859 45.108 -0.249 RESID 693 (G): H 9.926 9.926 8.978 0.948 RESID 694 (T): N 121.076 121.076 120.668 0.408 RESID 694 (T): HA 5.962 5.962 5.097 0.865 RESID 694 (T): C 173.297 173.297 174.061 -0.764 RESID 694 (T): CA 63.612 63.612 64.650 -1.038 RESID 694 (T): CB 68.317 68.317 69.019 -0.702 RESID 694 (T): H 8.291 8.291 7.466 0.825 RESID 695 (Y): N 123.616 123.616 124.814 -1.198 RESID 695 (Y): HA 6.041 6.041 5.832 0.209 RESID 695 (Y): C 171.831 171.831 173.343 -1.512 RESID 695 (Y): CA 55.305 55.305 54.768 0.537 RESID 695 (Y): CB 44.359 44.359 41.970 2.389 RESID 695 (Y): H 8.805 8.805 9.107 -0.302 RESID 696 (L): N 115.449 115.449 114.458 0.991 RESID 696 (L): HA 5.159 5.159 5.093 0.066 RESID 696 (L): C 174.331 174.331 174.612 -0.281 RESID 696 (L): CA 53.857 53.857 54.761 -0.904 RESID 696 (L): CB 46.893 46.893 46.190 0.704 RESID 696 (L): H 9.105 9.105 8.531 0.574 RESID 697 (I): N 121.911 121.911 120.675 1.236 RESID 697 (I): HA 5.419 5.419 4.799 0.620 RESID 697 (I): C 173.476 173.476 175.257 -1.781 RESID 697 (I): CA 59.925 59.925 59.953 -0.028 RESID 697 (I): CB 38.929 38.929 39.277 -0.348 RESID 697 (I): H 9.313 9.313 8.106 1.207 RESID 698 (R): N 122.878 122.878 125.499 -2.621 RESID 698 (R): HA 5.292 5.292 5.015 0.277 RESID 698 (R): C 174.308 174.308 174.979 -0.671 RESID 698 (R): CA 51.744 51.744 54.116 -2.372 RESID 698 (R): CB 33.517 33.517 32.811 0.706 RESID 698 (R): H 9.185 9.185 8.872 0.313 RESID 699 (E): N 122.405 122.405 121.456 0.949 RESID 699 (E): HA 4.897 4.897 5.080 -0.183 RESID 699 (E): C 176.242 176.242 174.629 1.613 RESID 699 (E): CA 55.526 55.526 55.351 0.175 RESID 699 (E): CB 32.133 32.133 31.866 0.267 RESID 699 (E): H 8.634 8.634 8.738 -0.104 RESID 700 (R): N 125.045 125.045 124.293 0.752 RESID 700 (R): HA 4.694 4.694 4.923 -0.229 RESID 700 (R): CB 31.573 31.573 31.239 0.334 RESID 700 (R): H 8.639 8.639 7.888 0.751 RESID 701 (P): HA 4.414 4.414 4.477 -0.063 RESID 701 (P): CA 63.411 63.411 62.867 0.544 RESID 701 (P): CB 30.498 30.498 32.375 -1.877 RESID 702 (A): N 122.925 122.925 125.396 -2.471 RESID 702 (A): HA 4.322 4.322 4.517 -0.195 RESID 702 (A): C 176.610 176.610 176.121 0.489 RESID 702 (A): CA 51.802 51.802 52.050 -0.248 RESID 702 (A): CB 20.391 20.391 20.841 -0.450 RESID 702 (A): H 7.888 7.888 8.010 -0.122 RESID 703 (E): N 118.799 118.799 119.737 -0.938 RESID 703 (E): HA 4.237 4.237 4.538 -0.301 RESID 703 (E): C 176.717 176.717 175.931 0.786 RESID 703 (E): CA 56.901 56.901 55.967 0.934 RESID 703 (E): CB 30.086 30.086 29.810 0.276 RESID 703 (E): H 7.947 7.947 8.914 -0.967 RESID 704 (A): N 120.631 120.631 120.797 -0.166 RESID 704 (A): HA 4.415 4.415 4.348 0.067 RESID 704 (A): C 178.411 178.411 175.134 3.277 RESID 704 (A): CA 54.208 54.208 52.454 1.754 RESID 704 (A): CB 19.243 19.243 19.558 -0.315 RESID 704 (A): H 8.643 8.643 7.593 1.050 RESID 705 (E): N 119.341 119.341 118.894 0.447 RESID 705 (E): HA 4.856 4.856 4.723 0.133 RESID 705 (E): C 176.013 176.013 175.398 0.615 RESID 705 (E): CA 54.858 54.858 56.023 -1.165 RESID 705 (E): CB 26.834 26.834 30.445 -3.611 RESID 705 (E): H 7.635 7.635 8.208 -0.573 RESID 706 (R): N 120.355 120.355 121.068 -0.713 RESID 706 (R): HA 3.965 3.965 4.448 -0.483 RESID 706 (R): C 175.117 175.117 175.278 -0.161 RESID 706 (R): CA 58.155 58.155 57.089 1.066 RESID 706 (R): CB 31.691 31.691 33.185 -1.494 RESID 706 (R): H 7.971 7.971 7.970 0.001 RESID 707 (F): N 112.251 112.251 116.009 -3.758 RESID 707 (F): HA 5.905 5.905 4.906 0.999 RESID 707 (F): C 173.875 173.875 173.783 0.092 RESID 707 (F): CA 54.809 54.809 56.130 -1.321 RESID 707 (F): CB 43.075 43.075 43.660 -0.585 RESID 707 (F): H 7.857 7.857 7.482 0.375 RESID 708 (A): N 118.730 118.730 120.881 -2.151 RESID 708 (A): HA 5.454 5.454 5.353 0.101 RESID 708 (A): C 176.479 176.479 175.275 1.204 RESID 708 (A): CA 50.842 50.842 50.705 0.137 RESID 708 (A): CB 21.718 21.718 22.830 -1.112 RESID 708 (A): H 9.205 9.205 8.781 0.424 RESID 709 (I): N 120.037 120.037 119.863 0.174 RESID 709 (I): HA 4.746 4.746 4.985 -0.239 RESID 709 (I): C 175.120 175.120 175.068 0.052 RESID 709 (I): CA 60.723 60.723 59.819 0.904 RESID 709 (I): CB 40.300 40.300 42.424 -2.124 RESID 709 (I): H 9.262 9.262 8.993 0.269 RESID 710 (S): N 125.087 125.087 119.421 5.666 RESID 710 (S): HA 5.468 5.468 5.257 0.211 RESID 710 (S): C 172.060 172.060 172.614 -0.554 RESID 710 (S): CA 57.761 57.761 57.468 0.293 RESID 710 (S): CB 65.210 65.210 65.578 -0.368 RESID 710 (S): H 9.205 9.205 8.999 0.206 RESID 711 (I): N 121.753 121.753 123.976 -2.223 RESID 711 (I): HA 5.195 5.195 5.014 0.181 RESID 711 (I): C 173.070 173.070 173.610 -0.540 RESID 711 (I): CA 57.755 57.755 58.841 -1.086 RESID 711 (I): CB 43.357 43.357 42.861 0.495 RESID 711 (I): H 8.989 8.989 8.344 0.645 RESID 712 (K): N 128.758 128.758 127.303 1.455 RESID 712 (K): HA 4.787 4.787 5.191 -0.404 RESID 712 (K): C 174.899 174.899 175.382 -0.483 RESID 712 (K): CA 54.367 54.367 55.027 -0.660 RESID 712 (K): CB 33.358 33.358 32.896 0.462 RESID 712 (K): H 8.894 8.894 8.611 0.283 RESID 713 (F): N 130.369 130.369 127.260 3.109 RESID 713 (F): HA 4.947 4.947 4.716 0.231 RESID 713 (F): C 174.238 174.238 173.940 0.298 RESID 713 (F): CA 58.165 58.165 57.603 0.562 RESID 713 (F): CB 41.804 41.804 42.890 -1.086 RESID 713 (F): H 9.464 9.464 9.156 0.308 RESID 714 (N): N 125.719 125.719 125.412 0.307 RESID 714 (N): HA 3.941 3.941 4.093 -0.152 RESID 714 (N): C 174.003 174.003 175.037 -1.034 RESID 714 (N): CA 55.230 55.230 53.801 1.429 RESID 714 (N): CB 36.140 36.140 37.374 -1.234 RESID 714 (N): H 8.411 8.411 8.643 -0.232 RESID 715 (D): N 117.904 117.904 113.372 4.532 RESID 715 (D): HA 4.621 4.621 4.373 0.248 RESID 715 (D): C 174.858 174.858 175.449 -0.591 RESID 715 (D): CA 55.182 55.182 55.900 -0.718 RESID 715 (D): CB 40.886 40.886 39.392 1.494 RESID 715 (D): H 8.542 8.542 8.426 0.116 RESID 716 (E): N 118.707 118.707 115.701 3.006 RESID 716 (E): HA 4.710 4.710 4.661 0.049 RESID 716 (E): C 173.755 173.755 174.388 -0.633 RESID 716 (E): CA 55.047 55.047 54.536 0.511 RESID 716 (E): CB 34.286 34.286 34.833 -0.547 RESID 716 (E): H 7.889 7.889 7.663 0.226 RESID 717 (V): N 120.720 120.720 121.637 -0.917 RESID 717 (V): HA 4.430 4.430 4.470 -0.040 RESID 717 (V): C 175.071 175.071 175.940 -0.869 RESID 717 (V): CA 62.139 62.139 61.818 0.321 RESID 717 (V): CB 32.071 32.071 32.239 -0.168 RESID 717 (V): H 8.536 8.536 8.530 0.006 RESID 718 (K): N 126.403 126.403 126.422 -0.019 RESID 718 (K): HA 4.555 4.555 4.573 -0.018 RESID 718 (K): C 174.578 174.578 175.337 -0.759 RESID 718 (K): CA 53.117 53.117 54.417 -1.300 RESID 718 (K): CB 34.906 34.906 33.889 1.017 RESID 718 (K): H 8.879 8.879 8.760 0.119 RESID 719 (H): N 118.939 118.939 117.827 1.112 RESID 719 (H): HA 5.510 5.510 5.488 0.022 RESID 719 (H): C 174.482 174.482 174.926 -0.444 RESID 719 (H): CA 55.418 55.418 55.022 0.396 RESID 719 (H): CB 35.249 35.249 33.279 1.970 RESID 719 (H): H 8.846 8.846 8.346 0.500 RESID 720 (I): N 124.690 124.690 123.465 1.225 RESID 720 (I): HA 4.508 4.508 4.386 0.122 RESID 720 (I): C 176.221 176.221 174.803 1.418 RESID 720 (I): CA 60.283 60.283 60.343 -0.060 RESID 720 (I): CB 43.022 43.022 40.656 2.366 RESID 720 (I): H 9.704 9.704 9.222 0.482 RESID 721 (K): N 126.432 126.432 128.116 -1.684 RESID 721 (K): HA 4.135 4.135 4.356 -0.221 RESID 721 (K): C 174.783 174.783 175.554 -0.771 RESID 721 (K): CA 58.478 58.478 56.696 1.782 RESID 721 (K): CB 33.853 33.853 33.233 0.620 RESID 721 (K): H 9.100 9.100 8.780 0.320 RESID 722 (V): N 123.306 123.306 124.183 -0.877 RESID 722 (V): HA 4.258 4.258 4.293 -0.035 RESID 722 (V): C 174.284 174.284 174.352 -0.068 RESID 722 (V): CA 61.293 61.293 61.541 -0.248 RESID 722 (V): CB 32.546 32.546 31.864 0.682 RESID 722 (V): H 8.441 8.441 8.613 -0.172 RESID 723 (V): N 126.508 126.508 127.155 -0.647 RESID 723 (V): HA 4.282 4.282 4.301 -0.019 RESID 723 (V): C 174.127 174.127 174.494 -0.367 RESID 723 (V): CA 61.600 61.600 61.041 0.559 RESID 723 (V): CB 33.717 33.717 33.528 0.189 RESID 723 (V): H 8.462 8.462 8.070 0.392 RESID 724 (E): N 126.016 126.016 127.682 -1.666 RESID 724 (E): HA 5.226 5.226 4.999 0.227 RESID 724 (E): C 175.409 175.409 175.213 0.196 RESID 724 (E): CA 54.751 54.751 54.985 -0.234 RESID 724 (E): CB 32.457 32.457 31.817 0.640 RESID 724 (E): H 8.619 8.619 8.631 -0.012 RESID 725 (K): N 125.813 125.813 124.404 1.409 RESID 725 (K): HA 4.497 4.497 4.531 -0.034 RESID 725 (K): C 175.635 175.635 175.533 0.102 RESID 725 (K): CA 56.423 56.423 55.556 0.867 RESID 725 (K): CB 35.298 35.298 35.082 0.216 RESID 725 (K): H 8.740 8.740 8.181 0.559 RESID 726 (D): N 126.958 126.958 122.606 4.352 RESID 726 (D): HA 4.231 4.231 4.326 -0.095 RESID 726 (D): C 174.341 174.341 174.905 -0.564 RESID 726 (D): CA 56.253 56.253 55.224 1.029 RESID 726 (D): CB 39.499 39.499 39.741 -0.242 RESID 726 (D): H 9.499 9.499 8.752 0.747 RESID 727 (N): N 110.214 110.214 112.249 -2.035 RESID 727 (N): HA 4.265 4.265 4.105 0.160 RESID 727 (N): C 173.779 173.779 173.331 0.448 RESID 727 (N): CA 54.689 54.689 54.588 0.101 RESID 727 (N): CB 37.488 37.488 37.760 -0.272 RESID 727 (N): H 8.348 8.348 8.552 -0.204 RESID 728 (W): N 119.007 119.007 115.290 3.717 RESID 728 (W): HA 5.390 5.390 5.102 0.288 RESID 728 (W): C 174.779 174.779 174.759 0.020 RESID 728 (W): CA 56.826 56.826 55.391 1.435 RESID 728 (W): CB 33.555 33.555 32.385 1.170 RESID 728 (W): H 8.063 8.063 7.391 0.672 RESID 729 (I): N 122.016 122.016 121.583 0.433 RESID 729 (I): HA 5.600 5.600 4.519 1.081 RESID 729 (I): C 175.184 175.184 174.088 1.096 RESID 729 (I): CA 58.854 58.854 59.644 -0.790 RESID 729 (I): CB 41.596 41.596 40.713 0.883 RESID 729 (I): H 9.378 9.378 9.302 0.076 RESID 730 (H): N 121.306 121.306 122.948 -1.642 RESID 730 (H): HA 5.218 5.218 5.098 0.120 RESID 730 (H): C 173.714 173.714 174.309 -0.595 RESID 730 (H): CA 56.642 56.642 55.745 0.897 RESID 730 (H): CB 32.505 32.505 31.582 0.923 RESID 730 (H): H 9.048 9.048 8.173 0.875 RESID 731 (I): N 112.643 112.643 116.535 -3.892 RESID 731 (I): HA 4.937 4.937 4.472 0.465 RESID 731 (I): C 175.442 175.442 175.730 -0.288 RESID 731 (I): CA 62.678 62.678 62.347 0.331 RESID 731 (I): CB 39.406 39.406 38.830 0.576 RESID 731 (I): H 9.499 9.499 8.407 1.092 RESID 732 (T): N 115.752 115.752 110.264 5.488 RESID 732 (T): HA 4.812 4.812 4.586 0.226 RESID 732 (T): C 173.575 173.575 173.969 -0.394 RESID 732 (T): CA 58.650 58.650 59.741 -1.091 RESID 732 (T): CB 70.177 70.177 71.989 -1.812 RESID 732 (T): H 8.364 8.364 7.687 0.677 RESID 733 (E): N 124.910 124.910 118.692 6.218 RESID 733 (E): HA 2.973 2.973 4.376 -1.403 RESID 733 (E): C 175.609 175.609 175.441 0.168 RESID 733 (E): CA 58.662 58.662 56.235 2.427 RESID 733 (E): CB 28.963 28.963 28.610 0.353 RESID 733 (E): H 8.754 8.754 8.846 -0.092 RESID 734 (A): N 117.847 117.847 122.647 -4.800 RESID 734 (A): HA 3.940 3.940 4.426 -0.486 RESID 734 (A): C 177.033 177.033 177.658 -0.625 RESID 734 (A): CA 53.174 53.174 52.722 0.452 RESID 734 (A): CB 19.493 19.493 20.556 -1.063 RESID 734 (A): H 7.538 7.538 7.712 -0.174 RESID 735 (K): N 119.518 119.518 120.108 -0.590 RESID 735 (K): HA 4.111 4.111 4.385 -0.274 RESID 735 (K): C 171.953 171.953 174.866 -2.913 RESID 735 (K): CA 54.699 54.699 55.179 -0.480 RESID 735 (K): CB 33.285 33.285 34.099 -0.814 RESID 735 (K): H 7.326 7.326 8.113 -0.787 RESID 736 (K): N 123.200 123.200 119.738 3.462 RESID 736 (K): HA 4.731 4.731 4.509 0.222 RESID 736 (K): C 175.123 175.123 175.207 -0.084 RESID 736 (K): CA 55.110 55.110 55.214 -0.104 RESID 736 (K): CB 34.970 34.970 34.690 0.280 RESID 736 (K): H 7.893 7.893 7.856 0.037 RESID 737 (F): N 117.916 117.916 119.516 -1.600 RESID 737 (F): HA 4.994 4.994 4.780 0.214 RESID 737 (F): C 175.595 175.595 175.567 0.028 RESID 737 (F): CA 56.941 56.941 56.713 0.228 RESID 737 (F): CB 43.413 43.413 43.028 0.385 RESID 737 (F): H 9.121 9.121 8.981 0.140 RESID 738 (D): N 119.341 119.341 118.723 0.618 RESID 738 (D): HA 4.749 4.749 5.081 -0.332 RESID 738 (D): C 176.035 176.035 175.848 0.187 RESID 738 (D): CA 55.712 55.712 55.923 -0.211 RESID 738 (D): CB 41.709 41.709 41.709 -0.000 RESID 738 (D): H 9.377 9.377 8.827 0.550 RESID 739 (S): N 108.518 108.518 109.884 -1.366 RESID 739 (S): HA 4.694 4.694 4.549 0.145 RESID 739 (S): C 173.791 173.791 174.260 -0.469 RESID 739 (S): CA 57.049 57.049 57.213 -0.164 RESID 739 (S): CB 66.839 66.839 65.798 1.041 RESID 739 (S): H 7.447 7.447 7.376 0.071 RESID 740 (L): N 122.626 122.626 123.314 -0.688 RESID 740 (L): HA 3.811 3.811 4.055 -0.244 RESID 740 (L): C 177.172 177.172 178.153 -0.981 RESID 740 (L): CA 57.469 57.469 58.515 -1.046 RESID 740 (L): CB 40.819 40.819 42.157 -1.338 RESID 740 (L): H 8.969 8.969 8.642 0.327 RESID 741 (L): N 116.575 116.575 118.603 -2.028 RESID 741 (L): HA 3.837 3.837 3.976 -0.139 RESID 741 (L): C 177.492 177.492 178.740 -1.248 RESID 741 (L): CA 58.264 58.264 58.289 -0.025 RESID 741 (L): CB 41.929 41.929 41.878 0.051 RESID 741 (L): H 7.770 7.770 8.099 -0.329 RESID 742 (E): N 116.865 116.865 118.997 -2.132 RESID 742 (E): HA 3.918 3.918 4.451 -0.533 RESID 742 (E): C 178.252 178.252 179.287 -1.035 RESID 742 (E): CA 59.391 59.391 59.745 -0.354 RESID 742 (E): CB 30.459 30.459 29.353 1.106 RESID 742 (E): H 7.585 7.585 7.965 -0.380 RESID 743 (L): N 122.164 122.164 120.692 1.472 RESID 743 (L): HA 2.028 2.028 3.290 -1.262 RESID 743 (L): C 177.335 177.335 178.248 -0.913 RESID 743 (L): CA 58.771 58.771 57.536 1.234 RESID 743 (L): CB 41.827 41.827 41.547 0.280 RESID 743 (L): H 7.109 7.109 7.311 -0.202 RESID 744 (V): N 119.760 119.760 119.056 0.704 RESID 744 (V): HA 2.853 2.853 3.205 -0.352 RESID 744 (V): C 177.675 177.675 177.660 0.015 RESID 744 (V): CA 67.113 67.113 67.114 -0.001 RESID 744 (V): CB 31.111 31.111 31.371 -0.260 RESID 744 (V): H 8.113 8.113 8.389 -0.276 RESID 745 (E): N 116.227 116.227 119.009 -2.782 RESID 745 (E): HA 3.762 3.762 3.842 -0.080 RESID 745 (E): C 179.530 179.530 178.809 0.721 RESID 745 (E): CA 59.438 59.438 59.498 -0.060 RESID 745 (E): CB 29.152 29.152 29.108 0.044 RESID 745 (E): H 8.182 8.182 8.311 -0.129 RESID 746 (Y): N 120.102 120.102 120.092 0.010 RESID 746 (Y): HA 4.147 4.147 4.032 0.115 RESID 746 (Y): C 179.970 179.970 178.330 1.640 RESID 746 (Y): CA 62.730 62.730 61.417 1.313 RESID 746 (Y): CB 38.888 38.888 38.502 0.386 RESID 746 (Y): H 7.795 7.795 7.974 -0.179 RESID 747 (Y): N 118.508 118.508 117.032 1.476 RESID 747 (Y): HA 5.101 5.101 4.478 0.623 RESID 747 (Y): C 175.885 175.885 178.409 -2.524 RESID 747 (Y): CA 61.177 61.177 60.899 0.278 RESID 747 (Y): CB 37.043 37.043 37.919 -0.875 RESID 747 (Y): H 7.798 7.798 8.327 -0.529 RESID 748 (Q): N 118.741 118.741 117.196 1.545 RESID 748 (Q): HA 4.420 4.420 3.854 0.566 RESID 748 (Q): C 177.767 177.767 176.558 1.209 RESID 748 (Q): CA 57.871 57.871 58.541 -0.670 RESID 748 (Q): CB 28.673 28.673 28.745 -0.072 RESID 748 (Q): H 7.925 7.925 8.033 -0.108 RESID 749 (C): N 111.312 111.312 114.339 -3.027 RESID 749 (C): HA 4.641 4.641 4.358 0.283 RESID 749 (C): C 173.010 173.010 175.267 -2.257 RESID 749 (C): CA 57.535 57.535 59.846 -2.311 RESID 749 (C): CB 29.179 29.179 29.622 -0.443 RESID 749 (C): H 7.178 7.178 7.254 -0.076 RESID 750 (H): N 120.386 120.386 119.285 1.101 RESID 750 (H): HA 4.368 4.368 4.514 -0.146 RESID 750 (H): C 171.815 171.815 174.472 -2.657 RESID 750 (H): CA 55.168 55.168 54.598 0.570 RESID 750 (H): CB 29.306 29.306 30.867 -1.561 RESID 750 (H): H 7.540 7.540 7.531 0.009 RESID 751 (S): N 113.259 113.259 117.102 -3.843 RESID 751 (S): HA 3.812 3.812 4.155 -0.343 RESID 751 (S): C 176.644 176.644 175.539 1.105 RESID 751 (S): CA 58.040 58.040 59.166 -1.126 RESID 751 (S): CB 62.954 62.954 64.006 -1.052 RESID 751 (S): H 8.397 8.397 8.780 -0.383 RESID 752 (L): N 127.166 127.166 123.499 3.667 RESID 752 (L): HA 4.140 4.140 4.407 -0.267 RESID 752 (L): C 177.462 177.462 177.773 -0.311 RESID 752 (L): CA 58.300 58.300 55.809 2.491 RESID 752 (L): CB 42.332 42.332 41.501 0.831 RESID 752 (L): H 8.580 8.580 8.821 -0.241 RESID 753 (K): N 122.119 122.119 118.258 3.861 RESID 753 (K): HA 4.440 4.440 4.585 -0.145 RESID 753 (K): C 176.253 176.253 178.232 -1.979 RESID 753 (K): CA 57.229 57.229 58.117 -0.888 RESID 753 (K): CB 32.344 32.344 31.631 0.713 RESID 753 (K): H 8.322 8.322 8.128 0.194 RESID 754 (E): N 115.310 115.310 119.737 -4.427 RESID 754 (E): HA 4.137 4.137 4.031 0.106 RESID 754 (E): C 176.704 176.704 177.962 -1.258 RESID 754 (E): CA 58.489 58.489 58.735 -0.246 RESID 754 (E): CB 29.677 29.677 29.171 0.506 RESID 754 (E): H 7.197 7.197 8.013 -0.816 RESID 755 (S): N 113.390 113.390 113.560 -0.170 RESID 755 (S): HA 4.583 4.583 4.307 0.276 RESID 755 (S): C 171.185 171.185 174.370 -3.185 RESID 755 (S): CA 59.569 59.569 60.380 -0.811 RESID 755 (S): CB 66.435 66.435 64.106 2.329 RESID 755 (S): H 7.857 7.857 8.252 -0.395 RESID 756 (F): N 121.328 121.328 121.025 0.303 RESID 756 (F): HA 4.765 4.765 4.785 -0.020 RESID 756 (F): C 175.774 175.774 175.604 0.170 RESID 756 (F): CA 56.871 56.871 56.367 0.504 RESID 756 (F): CB 39.711 39.711 39.379 0.332 RESID 756 (F): H 8.409 8.409 7.848 0.561 RESID 757 (K): N 121.656 121.656 125.308 -3.652 RESID 757 (K): HA 4.113 4.113 4.163 -0.050 RESID 757 (K): C 177.188 177.188 177.515 -0.327 RESID 757 (K): CA 59.736 59.736 59.089 0.647 RESID 757 (K): CB 32.356 32.356 32.197 0.159 RESID 757 (K): H 8.602 8.602 8.761 -0.159 RESID 758 (Q): N 115.783 115.783 118.087 -2.304 RESID 758 (Q): HA 4.383 4.383 4.253 0.130 RESID 758 (Q): C 175.849 175.849 176.229 -0.380 RESID 758 (Q): CA 55.832 55.832 57.478 -1.646 RESID 758 (Q): CB 28.317 28.317 28.992 -0.675 RESID 758 (Q): H 9.139 9.139 8.448 0.691 RESID 759 (L): N 124.876 124.876 118.167 6.709 RESID 759 (L): HA 3.692 3.692 4.592 -0.900 RESID 759 (L): C 173.219 173.219 175.540 -2.321 RESID 759 (L): CA 52.448 52.448 54.607 -2.159 RESID 759 (L): CB 41.988 41.988 43.575 -1.587 RESID 759 (L): H 7.924 7.924 7.577 0.347 RESID 760 (D): N 119.263 119.263 117.377 1.886 RESID 760 (D): HA 4.567 4.567 4.679 -0.112 RESID 760 (D): C 173.570 173.570 174.380 -0.810 RESID 760 (D): CA 51.875 51.875 54.075 -2.200 RESID 760 (D): CB 39.029 39.029 41.413 -2.384 RESID 760 (D): H 6.564 6.564 7.584 -1.020 RESID 761 (T): N 117.311 117.311 113.549 3.762 RESID 761 (T): HA 4.701 4.701 4.430 0.271 RESID 761 (T): C 172.169 172.169 172.543 -0.374 RESID 761 (T): CA 60.491 60.491 60.545 -0.054 RESID 761 (T): CB 69.358 69.358 70.058 -0.700 RESID 761 (T): H 7.699 7.699 7.567 0.132 RESID 762 (T): N 114.211 114.211 113.725 0.486 RESID 762 (T): HA 4.603 4.603 4.534 0.069 RESID 762 (T): C 175.647 175.647 173.356 2.291 RESID 762 (T): CA 60.899 60.899 60.419 0.480 RESID 762 (T): CB 70.981 70.981 71.435 -0.454 RESID 762 (T): H 7.300 7.300 8.121 -0.821 RESID 763 (L): N 117.640 117.640 122.321 -4.681 RESID 763 (L): HA 3.523 3.523 3.741 -0.218 RESID 763 (L): C 174.500 174.500 176.471 -1.971 RESID 763 (L): CA 54.155 54.155 55.190 -1.035 RESID 763 (L): CB 35.747 35.747 39.554 -3.807 RESID 763 (L): H 8.113 8.113 8.568 -0.455 RESID 764 (K): N 127.345 127.345 125.852 1.493 RESID 764 (K): HA 4.011 4.011 4.116 -0.105 RESID 764 (K): C 176.781 176.781 176.456 0.325 RESID 764 (K): CA 59.888 59.888 57.035 2.853 RESID 764 (K): CB 35.223 35.223 34.266 0.957 RESID 764 (K): H 7.181 7.181 7.924 -0.743 RESID 765 (Y): N 115.756 115.756 116.904 -1.148 RESID 765 (Y): HA 5.521 5.521 4.906 0.615 RESID 765 (Y): C 172.106 172.106 172.683 -0.577 RESID 765 (Y): CA 52.621 52.621 54.948 -2.327 RESID 765 (Y): CB 40.518 40.518 38.780 1.738 RESID 765 (Y): H 7.877 7.877 7.602 0.275 RESID 766 (P): HA 3.673 3.673 4.051 -0.378 RESID 766 (P): C 180.696 180.696 176.600 4.096 RESID 766 (P): CA 62.611 62.611 61.864 0.747 RESID 767 (Y): N 122.570 122.570 113.912 8.658 RESID 767 (Y): HA 3.817 3.817 4.127 -0.310 RESID 767 (Y): C 174.769 174.769 176.956 -2.187 RESID 767 (Y): CA 61.183 61.183 60.370 0.813 RESID 767 (Y): CB 37.467 37.467 37.591 -0.124 RESID 767 (Y): H 8.341 8.341 8.082 0.259 RESID 768 (K): N 118.398 118.398 118.423 -0.025 RESID 768 (K): HA 3.942 3.942 4.074 -0.132 RESID 768 (K): C 176.453 176.453 176.855 -0.402 RESID 768 (K): CA 56.901 56.901 57.054 -0.153 RESID 768 (K): CB 32.581 32.581 32.377 0.205 RESID 768 (K): H 6.790 6.790 7.245 -0.455 RESID 769 (S): N 114.260 114.260 110.660 3.600 RESID 769 (S): HA 4.384 4.384 4.081 0.303 RESID 769 (S): C 174.124 174.124 173.403 0.721 RESID 769 (S): CA 58.802 58.802 58.555 0.247 RESID 769 (S): CB 64.206 64.206 62.858 1.347 RESID 769 (S): H 7.769 7.769 8.296 -0.527 RESID 770 (R): N 122.485 122.485 121.857 0.628 RESID 770 (R): HA 4.378 4.378 4.589 -0.211 RESID 770 (R): C 175.139 175.139 175.227 -0.088 RESID 770 (R): CA 55.628 55.628 55.764 -0.136 RESID 770 (R): CB 30.935 30.935 30.412 0.523 RESID 770 (R): H 8.109 8.109 7.928 0.181 N HA C CA CB H RESID 661 (P): ----- 0.010 ----- ----- ----- ----- RESID 662 (P): ----- -0.099 0.522 0.731 -0.481 ----- RESID 663 (S): 1.473 -0.261 1.108 0.207 0.578 0.011 RESID 664 (R): -2.475 -0.279 0.017 0.178 -0.384 -0.236 RESID 665 (E): -1.500 -0.282 -0.178 0.684 -1.237 -0.149 RESID 666 (I): 2.143 -0.457 -1.124 -0.003 0.459 -0.419 RESID 667 (D): -3.444 -0.183 0.456 -1.913 -1.082 -0.611 RESID 668 (Y): 1.616 -0.097 -1.109 0.479 -1.607 -0.045 RESID 669 (T): -3.061 0.520 -0.235 1.002 1.610 0.064 RESID 670 (A): -2.099 -0.033 0.072 -0.197 0.239 0.167 RESID 671 (Y): -0.233 0.169 0.900 0.209 -0.160 0.208 RESID 672 (P): ----- 0.122 -2.506 0.197 -0.885 ----- RESID 673 (W): -2.619 -0.075 1.399 -1.301 3.474 -1.003 RESID 674 (F): 0.190 0.223 0.831 2.933 -1.155 0.105 RESID 675 (A): 0.890 0.104 2.075 0.688 -0.091 0.125 RESID 676 (G): ----- ----- 0.262 3.297 ----- ----- RESID 677 (N): 2.240 0.558 0.727 -1.256 -1.244 0.170 RESID 678 (M): -0.073 -0.593 0.767 1.880 -1.037 -1.274 RESID 679 (E): 2.873 -0.148 1.335 0.506 -0.104 0.039 RESID 680 (R): 2.855 -0.703 -0.432 0.292 -0.011 0.572 RESID 681 (Q): -0.602 0.016 -0.037 0.946 0.144 0.344 RESID 682 (Q): -1.869 -0.039 -0.340 -0.227 -0.360 -1.113 RESID 683 (T): 0.223 -0.254 -0.719 -0.234 -0.367 -0.464 RESID 684 (D): 2.026 -0.154 -0.239 0.434 -0.719 -0.163 RESID 685 (N): -2.925 -0.188 -0.970 0.622 0.052 -0.144 RESID 686 (L): -1.469 0.239 0.874 -0.669 0.842 -0.439 RESID 687 (L): -1.659 -0.198 -0.198 0.026 1.183 0.416 RESID 688 (K): -0.858 -0.296 -0.702 1.469 -0.454 0.071 RESID 689 (S): -1.136 0.163 -0.004 -1.585 0.032 0.054 RESID 690 (H): 0.568 0.018 -0.361 0.944 1.098 0.663 RESID 691 (A): -2.065 -0.230 2.652 0.525 -0.433 -0.134 RESID 692 (S): 2.512 -0.091 -0.159 -0.107 -0.320 0.243 RESID 693 (G): 1.633 ----- -0.024 -0.249 ----- 0.948 RESID 694 (T): 0.408 0.865 -0.764 -1.038 -0.702 0.825 RESID 695 (Y): -1.198 0.209 -1.512 0.537 2.389 -0.302 RESID 696 (L): 0.991 0.066 -0.281 -0.904 0.704 0.574 RESID 697 (I): 1.236 0.620 -1.781 -0.028 -0.348 1.207 RESID 698 (R): -2.621 0.277 -0.671 -2.372 0.706 0.313 RESID 699 (E): 0.949 -0.183 1.613 0.175 0.267 -0.104 RESID 700 (R): 0.752 -0.229 ----- ----- 0.334 0.751 RESID 701 (P): ----- -0.063 ----- 0.544 -1.877 ----- RESID 702 (A): -2.471 -0.195 0.489 -0.248 -0.450 -0.122 RESID 703 (E): -0.938 -0.301 0.786 0.934 0.276 -0.967 RESID 704 (A): -0.166 0.067 3.277 1.754 -0.315 1.050 RESID 705 (E): 0.447 0.133 0.615 -1.165 -3.611 -0.573 RESID 706 (R): -0.713 -0.483 -0.161 1.066 -1.494 0.001 RESID 707 (F): -3.758 0.999 0.092 -1.321 -0.585 0.375 RESID 708 (A): -2.151 0.101 1.204 0.137 -1.112 0.424 RESID 709 (I): 0.174 -0.239 0.052 0.904 -2.124 0.269 RESID 710 (S): 5.666 0.211 -0.554 0.293 -0.368 0.206 RESID 711 (I): -2.223 0.181 -0.540 -1.086 0.495 0.645 RESID 712 (K): 1.455 -0.404 -0.483 -0.660 0.462 0.283 RESID 713 (F): 3.109 0.231 0.298 0.562 -1.086 0.308 RESID 714 (N): 0.307 -0.152 -1.034 1.429 -1.234 -0.232 RESID 715 (D): 4.532 0.248 -0.591 -0.718 1.494 0.116 RESID 716 (E): 3.006 0.049 -0.633 0.511 -0.547 0.226 RESID 717 (V): -0.917 -0.040 -0.869 0.321 -0.168 0.006 RESID 718 (K): -0.019 -0.018 -0.759 -1.300 1.017 0.119 RESID 719 (H): 1.112 0.022 -0.444 0.396 1.970 0.500 RESID 720 (I): 1.225 0.122 1.418 -0.060 2.366 0.482 RESID 721 (K): -1.684 -0.221 -0.771 1.782 0.620 0.320 RESID 722 (V): -0.877 -0.035 -0.068 -0.248 0.682 -0.172 RESID 723 (V): -0.647 -0.019 -0.367 0.559 0.189 0.392 RESID 724 (E): -1.666 0.227 0.196 -0.234 0.640 -0.012 RESID 725 (K): 1.409 -0.034 0.102 0.867 0.216 0.559 RESID 726 (D): 4.352 -0.095 -0.564 1.029 -0.242 0.747 RESID 727 (N): -2.035 0.160 0.448 0.101 -0.272 -0.204 RESID 728 (W): 3.717 0.288 0.020 1.435 1.170 0.672 RESID 729 (I): 0.433 1.081 1.096 -0.790 0.883 0.076 RESID 730 (H): -1.642 0.120 -0.595 0.897 0.923 0.875 RESID 731 (I): -3.892 0.465 -0.288 0.331 0.576 1.092 RESID 732 (T): 5.488 0.226 -0.394 -1.091 -1.812 0.677 RESID 733 (E): 6.218 -1.403 0.168 2.427 0.353 -0.092 RESID 734 (A): -4.800 -0.486 -0.625 0.452 -1.063 -0.174 RESID 735 (K): -0.590 -0.274 -2.913 -0.480 -0.814 -0.787 RESID 736 (K): 3.462 0.222 -0.084 -0.104 0.280 0.037 RESID 737 (F): -1.600 0.214 0.028 0.228 0.385 0.140 RESID 738 (D): 0.618 -0.332 0.187 -0.211 -0.000 0.550 RESID 739 (S): -1.366 0.145 -0.469 -0.164 1.041 0.071 RESID 740 (L): -0.688 -0.244 -0.981 -1.046 -1.338 0.327 RESID 741 (L): -2.028 -0.139 -1.248 -0.025 0.051 -0.329 RESID 742 (E): -2.132 -0.533 -1.035 -0.354 1.106 -0.380 RESID 743 (L): 1.472 -1.262 -0.913 1.234 0.280 -0.202 RESID 744 (V): 0.704 -0.352 0.015 -0.001 -0.260 -0.276 RESID 745 (E): -2.782 -0.080 0.721 -0.060 0.044 -0.129 RESID 746 (Y): 0.010 0.115 1.640 1.313 0.386 -0.179 RESID 747 (Y): 1.476 0.623 -2.524 0.278 -0.875 -0.529 RESID 748 (Q): 1.545 0.566 1.209 -0.670 -0.072 -0.108 RESID 749 (C): -3.027 0.283 -2.257 -2.311 -0.443 -0.076 RESID 750 (H): 1.101 -0.146 -2.657 0.570 -1.561 0.009 RESID 751 (S): -3.843 -0.343 1.105 -1.126 -1.052 -0.383 RESID 752 (L): 3.667 -0.267 -0.311 2.491 0.831 -0.241 RESID 753 (K): 3.861 -0.145 -1.979 -0.888 0.713 0.194 RESID 754 (E): -4.427 0.106 -1.258 -0.246 0.506 -0.816 RESID 755 (S): -0.170 0.276 -3.185 -0.811 2.329 -0.395 RESID 756 (F): 0.303 -0.020 0.170 0.504 0.332 0.561 RESID 757 (K): -3.652 -0.050 -0.327 0.647 0.159 -0.159 RESID 758 (Q): -2.304 0.130 -0.380 -1.646 -0.675 0.691 RESID 759 (L): 6.709 -0.900 -2.321 -2.159 -1.587 0.347 RESID 760 (D): 1.886 -0.112 -0.810 -2.200 -2.384 -1.020 RESID 761 (T): 3.762 0.271 -0.374 -0.054 -0.700 0.132 RESID 762 (T): 0.486 0.069 2.291 0.480 -0.454 -0.821 RESID 763 (L): -4.681 -0.218 -1.971 -1.035 -3.807 -0.455 RESID 764 (K): 1.493 -0.105 0.325 2.853 0.957 -0.743 RESID 765 (Y): -1.148 0.615 -0.577 -2.327 1.738 0.275 RESID 766 (P): ----- -0.378 4.096 0.747 ----- ----- RESID 767 (Y): 8.658 -0.310 -2.187 0.813 -0.124 0.259 RESID 768 (K): -0.025 -0.132 -0.402 -0.153 0.205 -0.455 RESID 769 (S): 3.600 0.303 0.721 0.247 1.347 -0.527 RESID 770 (R): 0.628 -0.211 -0.088 -0.136 0.523 0.181 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 105 Average Difference: -0.166 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 113 Average Difference: 0.024 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 108 Average Difference: 0.162 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 109 Average Difference: -0.080 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 107 Average Difference: 0.051 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 105 Average Difference: -0.040 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 121.493 2.072 RESID 660 (R): HA 4.630 4.630 4.335 0.295 RESID 660 (R): C 173.529 173.529 174.921 -1.392 RESID 660 (R): CA 53.869 53.869 56.994 -3.125 RESID 660 (R): CB 30.428 30.428 28.985 1.443 RESID 660 (R): H 8.295 8.295 8.448 -0.153 RESID 661 (P): HA 4.672 4.672 4.504 0.168 RESID 662 (P): HA 4.412 4.412 4.481 -0.069 RESID 662 (P): C 177.096 177.096 177.501 -0.405 RESID 662 (P): CA 63.296 63.296 62.868 0.428 RESID 662 (P): CB 32.022 32.022 32.350 -0.328 RESID 663 (S): N 116.025 116.025 118.139 -2.114 RESID 663 (S): HA 4.374 4.374 4.438 -0.064 RESID 663 (S): C 174.815 174.815 174.913 -0.098 RESID 663 (S): CA 58.797 58.797 58.671 0.126 RESID 663 (S): CB 64.024 64.024 64.087 -0.063 RESID 663 (S): H 8.406 8.406 8.479 -0.073 RESID 664 (R): N 122.062 122.062 122.647 -0.585 RESID 664 (R): HA 4.379 4.379 4.533 -0.154 RESID 664 (R): C 175.958 175.958 175.227 0.731 RESID 664 (R): CA 56.136 56.136 56.202 -0.066 RESID 664 (R): CB 30.712 30.712 31.438 -0.726 RESID 664 (R): H 8.371 8.371 8.614 -0.243 RESID 665 (E): N 122.160 122.160 125.793 -3.633 RESID 665 (E): HA 4.313 4.313 4.390 -0.077 RESID 665 (E): C 175.842 175.842 175.680 0.162 RESID 665 (E): CA 56.410 56.410 56.267 0.143 RESID 665 (E): CB 29.972 29.972 28.445 1.527 RESID 665 (E): H 8.352 8.352 8.759 -0.407 RESID 666 (I): N 123.828 123.828 122.383 1.445 RESID 666 (I): HA 3.840 3.840 4.138 -0.298 RESID 666 (I): C 174.373 174.373 176.056 -1.683 RESID 666 (I): CA 60.927 60.927 61.239 -0.312 RESID 666 (I): CB 39.541 39.541 39.004 0.537 RESID 666 (I): H 7.938 7.938 7.749 0.189 RESID 667 (D): N 124.338 124.338 127.319 -2.981 RESID 667 (D): HA 4.619 4.619 4.746 -0.127 RESID 667 (D): C 177.006 177.006 176.595 0.411 RESID 667 (D): CA 52.052 52.052 53.319 -1.267 RESID 667 (D): CB 40.364 40.364 40.561 -0.197 RESID 667 (D): H 8.111 8.111 8.804 -0.693 RESID 668 (Y): N 125.199 125.199 124.508 0.691 RESID 668 (Y): HA 4.188 4.188 4.283 -0.095 RESID 668 (Y): C 175.947 175.947 177.086 -1.139 RESID 668 (Y): CA 60.683 60.683 59.889 0.794 RESID 668 (Y): CB 36.236 36.236 37.974 -1.738 RESID 668 (Y): H 8.495 8.495 8.283 0.212 RESID 669 (T): N 108.617 108.617 111.443 -2.826 RESID 669 (T): HA 4.148 4.148 3.348 0.800 RESID 669 (T): C 175.184 175.184 175.141 0.043 RESID 669 (T): CA 65.022 65.022 64.386 0.636 RESID 669 (T): CB 69.280 69.280 67.966 1.314 RESID 669 (T): H 8.011 8.011 7.813 0.198 RESID 670 (A): N 121.275 121.275 123.711 -2.436 RESID 670 (A): HA 4.076 4.076 4.125 -0.049 RESID 670 (A): C 177.815 177.815 177.556 0.259 RESID 670 (A): CA 52.556 52.556 52.831 -0.275 RESID 670 (A): CB 18.874 18.874 18.873 0.001 RESID 670 (A): H 7.411 7.411 7.155 0.256 RESID 671 (Y): N 117.883 117.883 118.442 -0.559 RESID 671 (Y): HA 4.301 4.301 4.147 0.154 RESID 671 (Y): C 176.698 176.698 174.844 1.854 RESID 671 (Y): CA 56.986 56.986 56.902 0.084 RESID 671 (Y): CB 36.815 36.815 36.725 0.090 RESID 671 (Y): H 7.538 7.538 7.388 0.150 RESID 672 (P): HA 4.356 4.356 4.057 0.299 RESID 672 (P): C 173.452 173.452 176.192 -2.740 RESID 672 (P): CA 64.323 64.323 64.420 -0.097 RESID 672 (P): CB 31.223 31.223 31.674 -0.451 RESID 673 (W): N 110.044 110.044 111.365 -1.321 RESID 673 (W): HA 4.792 4.792 4.772 0.020 RESID 673 (W): C 175.577 175.577 174.326 1.251 RESID 673 (W): CA 53.157 53.157 54.666 -1.509 RESID 673 (W): CB 32.373 32.373 28.825 3.549 RESID 673 (W): H 6.229 6.229 7.158 -0.929 RESID 674 (F): N 123.205 123.205 122.816 0.389 RESID 674 (F): HA 5.171 5.171 4.859 0.312 RESID 674 (F): C 174.832 174.832 174.046 0.786 RESID 674 (F): CA 59.872 59.872 56.775 3.097 RESID 674 (F): CB 40.208 40.208 40.602 -0.394 RESID 674 (F): H 7.625 7.625 7.797 -0.172 RESID 675 (A): N 130.669 130.669 131.251 -0.582 RESID 675 (A): HA 4.948 4.948 4.881 0.067 RESID 675 (A): C 177.266 177.266 176.371 0.895 RESID 675 (A): CA 51.268 51.268 50.668 0.600 RESID 675 (A): CB 22.428 22.428 20.274 2.154 RESID 675 (A): H 9.097 9.097 8.904 0.193 RESID 676 (G): C 174.230 174.230 174.034 0.196 RESID 676 (G): CA 46.930 46.930 45.059 1.871 RESID 677 (N): N 124.910 124.910 119.550 5.360 RESID 677 (N): HA 4.894 4.894 4.326 0.568 RESID 677 (N): C 174.597 174.597 173.961 0.636 RESID 677 (N): CA 52.942 52.942 54.428 -1.486 RESID 677 (N): CB 36.959 36.959 38.087 -1.128 RESID 677 (N): H 8.682 8.682 8.646 0.036 RESID 678 (M): N 122.347 122.347 122.746 -0.399 RESID 678 (M): HA 4.115 4.115 4.754 -0.639 RESID 678 (M): C 175.451 175.451 174.132 1.319 RESID 678 (M): CA 56.675 56.675 54.591 2.084 RESID 678 (M): CB 35.208 35.208 37.153 -1.944 RESID 678 (M): H 7.006 7.006 8.384 -1.378 RESID 679 (E): N 124.989 124.989 120.954 4.035 RESID 679 (E): HA 4.291 4.291 4.613 -0.322 RESID 679 (E): C 178.232 178.232 176.932 1.300 RESID 679 (E): CA 56.127 56.127 55.338 0.789 RESID 679 (E): CB 30.932 30.932 31.127 -0.195 RESID 679 (E): H 8.761 8.761 8.543 0.218 RESID 680 (R): N 125.521 125.521 122.317 3.204 RESID 680 (R): HA 3.336 3.336 4.133 -0.797 RESID 680 (R): C 177.707 177.707 178.684 -0.977 RESID 680 (R): CA 61.044 61.044 59.754 1.290 RESID 680 (R): CB 30.057 30.057 29.843 0.214 RESID 680 (R): H 9.406 9.406 8.842 0.564 RESID 681 (Q): N 117.320 117.320 118.134 -0.814 RESID 681 (Q): HA 4.065 4.065 4.050 0.015 RESID 681 (Q): C 178.317 178.317 178.129 0.188 RESID 681 (Q): CA 59.751 59.751 58.706 1.045 RESID 681 (Q): CB 27.784 27.784 27.596 0.188 RESID 681 (Q): H 9.048 9.048 8.731 0.317 RESID 682 (Q): N 117.909 117.909 119.875 -1.966 RESID 682 (Q): HA 4.121 4.121 4.000 0.121 RESID 682 (Q): C 178.190 178.190 178.448 -0.258 RESID 682 (Q): CA 58.743 58.743 59.481 -0.738 RESID 682 (Q): CB 28.315 28.315 28.634 -0.320 RESID 682 (Q): H 7.182 7.182 8.395 -1.213 RESID 683 (T): N 117.007 117.007 115.696 1.311 RESID 683 (T): HA 3.681 3.681 3.928 -0.247 RESID 683 (T): C 175.786 175.786 176.668 -0.882 RESID 683 (T): CA 67.702 67.702 67.301 0.401 RESID 683 (T): CB 68.000 68.000 68.469 -0.469 RESID 683 (T): H 7.903 7.903 7.915 -0.012 RESID 684 (D): N 122.824 122.824 121.317 1.507 RESID 684 (D): HA 4.280 4.280 4.466 -0.186 RESID 684 (D): C 178.269 178.269 178.370 -0.101 RESID 684 (D): CA 58.136 58.136 57.207 0.929 RESID 684 (D): CB 40.178 40.178 40.763 -0.585 RESID 684 (D): H 8.430 8.430 8.012 0.418 RESID 685 (N): N 115.634 115.634 118.418 -2.784 RESID 685 (N): HA 4.359 4.359 4.521 -0.162 RESID 685 (N): C 177.065 177.065 177.974 -0.909 RESID 685 (N): CA 55.911 55.911 56.291 -0.380 RESID 685 (N): CB 38.506 38.506 38.819 -0.313 RESID 685 (N): H 7.647 7.647 8.144 -0.497 RESID 686 (L): N 120.594 120.594 120.561 0.033 RESID 686 (L): HA 4.229 4.229 4.204 0.025 RESID 686 (L): C 179.502 179.502 177.918 1.584 RESID 686 (L): CA 57.980 57.980 57.527 0.453 RESID 686 (L): CB 43.103 43.103 42.427 0.676 RESID 686 (L): H 8.093 8.093 8.378 -0.285 RESID 687 (L): N 115.149 115.149 116.710 -1.561 RESID 687 (L): HA 4.082 4.082 4.371 -0.289 RESID 687 (L): C 178.910 178.910 178.722 0.188 RESID 687 (L): CA 56.917 56.917 56.388 0.529 RESID 687 (L): CB 42.898 42.898 42.603 0.295 RESID 687 (L): H 8.386 8.386 7.811 0.575 RESID 688 (K): N 118.086 118.086 119.103 -1.017 RESID 688 (K): HA 3.738 3.738 4.113 -0.375 RESID 688 (K): C 177.312 177.312 177.767 -0.455 RESID 688 (K): CA 60.509 60.509 58.982 1.527 RESID 688 (K): CB 32.090 32.090 32.047 0.043 RESID 688 (K): H 7.752 7.752 8.384 -0.632 RESID 689 (S): N 111.134 111.134 114.578 -3.444 RESID 689 (S): HA 4.460 4.460 4.599 -0.139 RESID 689 (S): C 174.501 174.501 173.553 0.948 RESID 689 (S): CA 58.559 58.559 58.693 -0.134 RESID 689 (S): CB 63.528 63.528 63.143 0.385 RESID 689 (S): H 7.629 7.629 8.125 -0.496 RESID 690 (H): N 120.218 120.218 118.866 1.352 RESID 690 (H): HA 4.656 4.656 5.027 -0.371 RESID 690 (H): C 173.855 173.855 173.390 0.465 RESID 690 (H): CA 56.219 56.219 55.511 0.708 RESID 690 (H): CB 31.924 31.924 33.740 -1.816 RESID 690 (H): H 7.701 7.701 7.791 -0.090 RESID 691 (A): N 120.317 120.317 121.961 -1.644 RESID 691 (A): HA 4.331 4.331 4.824 -0.493 RESID 691 (A): C 179.494 179.494 176.363 3.131 RESID 691 (A): CA 51.850 51.850 50.955 0.895 RESID 691 (A): CB 20.045 20.045 20.784 -0.739 RESID 691 (A): H 8.453 8.453 8.831 -0.378 RESID 692 (S): N 117.274 117.274 114.589 2.685 RESID 692 (S): HA 4.089 4.089 4.405 -0.316 RESID 692 (S): C 175.336 175.336 175.881 -0.545 RESID 692 (S): CA 60.531 60.531 59.111 1.420 RESID 692 (S): CB 63.308 63.308 63.168 0.140 RESID 692 (S): H 8.997 8.997 8.415 0.582 RESID 693 (G): N 113.573 113.573 113.396 0.177 RESID 693 (G): C 174.808 174.808 174.483 0.325 RESID 693 (G): CA 44.859 44.859 45.103 -0.244 RESID 693 (G): H 9.926 9.926 9.016 0.910 RESID 694 (T): N 121.076 121.076 120.828 0.248 RESID 694 (T): HA 5.962 5.962 5.283 0.679 RESID 694 (T): C 173.297 173.297 173.881 -0.584 RESID 694 (T): CA 63.612 63.612 63.737 -0.125 RESID 694 (T): CB 68.317 68.317 68.972 -0.655 RESID 694 (T): H 8.291 8.291 7.450 0.841 RESID 695 (Y): N 123.616 123.616 122.344 1.272 RESID 695 (Y): HA 6.041 6.041 5.781 0.260 RESID 695 (Y): C 171.831 171.831 173.131 -1.300 RESID 695 (Y): CA 55.305 55.305 55.042 0.263 RESID 695 (Y): CB 44.359 44.359 41.993 2.366 RESID 695 (Y): H 8.805 8.805 8.977 -0.172 RESID 696 (L): N 115.449 115.449 114.581 0.868 RESID 696 (L): HA 5.159 5.159 4.940 0.219 RESID 696 (L): C 174.331 174.331 174.535 -0.204 RESID 696 (L): CA 53.857 53.857 54.821 -0.964 RESID 696 (L): CB 46.893 46.893 45.986 0.907 RESID 696 (L): H 9.105 9.105 8.252 0.853 RESID 697 (I): N 121.911 121.911 119.944 1.967 RESID 697 (I): HA 5.419 5.419 5.124 0.295 RESID 697 (I): C 173.476 173.476 174.746 -1.270 RESID 697 (I): CA 59.925 59.925 59.722 0.203 RESID 697 (I): CB 38.929 38.929 40.843 -1.913 RESID 697 (I): H 9.313 9.313 8.151 1.162 RESID 698 (R): N 122.878 122.878 123.718 -0.840 RESID 698 (R): HA 5.292 5.292 5.495 -0.203 RESID 698 (R): C 174.308 174.308 174.835 -0.527 RESID 698 (R): CA 51.744 51.744 52.857 -1.113 RESID 698 (R): CB 33.517 33.517 34.269 -0.752 RESID 698 (R): H 9.185 9.185 9.353 -0.168 RESID 699 (E): N 122.405 122.405 121.278 1.127 RESID 699 (E): HA 4.897 4.897 4.839 0.058 RESID 699 (E): C 176.242 176.242 175.217 1.025 RESID 699 (E): CA 55.526 55.526 55.880 -0.354 RESID 699 (E): CB 32.133 32.133 32.535 -0.402 RESID 699 (E): H 8.634 8.634 8.884 -0.250 RESID 700 (R): N 125.045 125.045 124.097 0.948 RESID 700 (R): HA 4.694 4.694 4.685 0.009 RESID 700 (R): CB 31.573 31.573 32.781 -1.208 RESID 700 (R): H 8.639 8.639 8.081 0.558 RESID 701 (P): HA 4.414 4.414 4.396 0.018 RESID 701 (P): CA 63.411 63.411 63.205 0.206 RESID 701 (P): CB 30.498 30.498 31.496 -0.998 RESID 702 (A): N 122.925 122.925 127.739 -4.814 RESID 702 (A): HA 4.322 4.322 4.520 -0.198 RESID 702 (A): C 176.610 176.610 176.229 0.381 RESID 702 (A): CA 51.802 51.802 51.951 -0.149 RESID 702 (A): CB 20.391 20.391 20.737 -0.346 RESID 702 (A): H 7.888 7.888 8.062 -0.174 RESID 703 (E): N 118.799 118.799 119.875 -1.076 RESID 703 (E): HA 4.237 4.237 4.396 -0.159 RESID 703 (E): C 176.717 176.717 177.867 -1.150 RESID 703 (E): CA 56.901 56.901 57.040 -0.139 RESID 703 (E): CB 30.086 30.086 29.850 0.236 RESID 703 (E): H 7.947 7.947 8.869 -0.922 RESID 704 (A): N 120.631 120.631 122.742 -2.111 RESID 704 (A): HA 4.415 4.415 4.206 0.209 RESID 704 (A): C 178.411 178.411 176.981 1.430 RESID 704 (A): CA 54.208 54.208 53.830 0.378 RESID 704 (A): CB 19.243 19.243 19.070 0.173 RESID 704 (A): H 8.643 8.643 8.041 0.602 RESID 705 (E): N 119.341 119.341 118.333 1.008 RESID 705 (E): HA 4.856 4.856 4.918 -0.062 RESID 705 (E): C 176.013 176.013 176.742 -0.729 RESID 705 (E): CA 54.858 54.858 56.001 -1.143 RESID 705 (E): CB 26.834 26.834 30.116 -3.282 RESID 705 (E): H 7.635 7.635 8.094 -0.459 RESID 706 (R): N 120.355 120.355 125.565 -5.210 RESID 706 (R): HA 3.965 3.965 4.222 -0.257 RESID 706 (R): C 175.117 175.117 175.051 0.066 RESID 706 (R): CA 58.155 58.155 58.038 0.117 RESID 706 (R): CB 31.691 31.691 32.279 -0.588 RESID 706 (R): H 7.971 7.971 8.102 -0.131 RESID 707 (F): N 112.251 112.251 114.443 -2.192 RESID 707 (F): HA 5.905 5.905 5.028 0.877 RESID 707 (F): C 173.875 173.875 173.492 0.383 RESID 707 (F): CA 54.809 54.809 56.643 -1.834 RESID 707 (F): CB 43.075 43.075 43.689 -0.614 RESID 707 (F): H 7.857 7.857 7.393 0.464 RESID 708 (A): N 118.730 118.730 122.139 -3.409 RESID 708 (A): HA 5.454 5.454 5.165 0.289 RESID 708 (A): C 176.479 176.479 175.339 1.140 RESID 708 (A): CA 50.842 50.842 50.203 0.639 RESID 708 (A): CB 21.718 21.718 22.227 -0.509 RESID 708 (A): H 9.205 9.205 9.387 -0.182 RESID 709 (I): N 120.037 120.037 121.165 -1.128 RESID 709 (I): HA 4.746 4.746 5.108 -0.362 RESID 709 (I): C 175.120 175.120 175.195 -0.075 RESID 709 (I): CA 60.723 60.723 59.539 1.184 RESID 709 (I): CB 40.300 40.300 41.782 -1.482 RESID 709 (I): H 9.262 9.262 9.058 0.204 RESID 710 (S): N 125.087 125.087 119.066 6.021 RESID 710 (S): HA 5.468 5.468 5.131 0.337 RESID 710 (S): C 172.060 172.060 172.681 -0.621 RESID 710 (S): CA 57.761 57.761 56.994 0.767 RESID 710 (S): CB 65.210 65.210 64.841 0.369 RESID 710 (S): H 9.205 9.205 8.882 0.323 RESID 711 (I): N 121.753 121.753 126.661 -4.908 RESID 711 (I): HA 5.195 5.195 5.109 0.086 RESID 711 (I): C 173.070 173.070 173.193 -0.123 RESID 711 (I): CA 57.755 57.755 58.821 -1.066 RESID 711 (I): CB 43.357 43.357 42.735 0.622 RESID 711 (I): H 8.989 8.989 8.410 0.579 RESID 712 (K): N 128.758 128.758 127.559 1.199 RESID 712 (K): HA 4.787 4.787 5.021 -0.234 RESID 712 (K): C 174.899 174.899 174.728 0.171 RESID 712 (K): CA 54.367 54.367 54.486 -0.118 RESID 712 (K): CB 33.358 33.358 34.237 -0.879 RESID 712 (K): H 8.894 8.894 8.704 0.190 RESID 713 (F): N 130.369 130.369 127.144 3.225 RESID 713 (F): HA 4.947 4.947 4.659 0.288 RESID 713 (F): C 174.238 174.238 173.681 0.557 RESID 713 (F): CA 58.165 58.165 57.343 0.822 RESID 713 (F): CB 41.804 41.804 41.795 0.009 RESID 713 (F): H 9.464 9.464 8.435 1.029 RESID 714 (N): N 125.719 125.719 124.473 1.246 RESID 714 (N): HA 3.941 3.941 4.139 -0.198 RESID 714 (N): C 174.003 174.003 174.025 -0.022 RESID 714 (N): CA 55.230 55.230 54.069 1.161 RESID 714 (N): CB 36.140 36.140 37.114 -0.974 RESID 714 (N): H 8.411 8.411 8.657 -0.246 RESID 715 (D): N 117.904 117.904 113.898 4.006 RESID 715 (D): HA 4.621 4.621 4.242 0.379 RESID 715 (D): C 174.858 174.858 174.619 0.239 RESID 715 (D): CA 55.182 55.182 55.756 -0.574 RESID 715 (D): CB 40.886 40.886 40.648 0.238 RESID 715 (D): H 8.542 8.542 8.662 -0.120 RESID 716 (E): N 118.707 118.707 117.896 0.811 RESID 716 (E): HA 4.710 4.710 4.644 0.066 RESID 716 (E): C 173.755 173.755 175.302 -1.547 RESID 716 (E): CA 55.047 55.047 55.479 -0.432 RESID 716 (E): CB 34.286 34.286 32.897 1.389 RESID 716 (E): H 7.889 7.889 7.597 0.292 RESID 717 (V): N 120.720 120.720 127.614 -6.894 RESID 717 (V): HA 4.430 4.430 4.101 0.329 RESID 717 (V): C 175.071 175.071 175.968 -0.897 RESID 717 (V): CA 62.139 62.139 63.290 -1.151 RESID 717 (V): CB 32.071 32.071 31.524 0.547 RESID 717 (V): H 8.536 8.536 8.692 -0.156 RESID 718 (K): N 126.403 126.403 127.622 -1.219 RESID 718 (K): HA 4.555 4.555 4.667 -0.112 RESID 718 (K): C 174.578 174.578 174.914 -0.336 RESID 718 (K): CA 53.117 53.117 53.963 -0.846 RESID 718 (K): CB 34.906 34.906 34.603 0.303 RESID 718 (K): H 8.879 8.879 8.567 0.312 RESID 719 (H): N 118.939 118.939 118.203 0.736 RESID 719 (H): HA 5.510 5.510 5.249 0.261 RESID 719 (H): C 174.482 174.482 174.875 -0.393 RESID 719 (H): CA 55.418 55.418 55.244 0.174 RESID 719 (H): CB 35.249 35.249 32.664 2.585 RESID 719 (H): H 8.846 8.846 8.449 0.397 RESID 720 (I): N 124.690 124.690 124.137 0.553 RESID 720 (I): HA 4.508 4.508 4.442 0.066 RESID 720 (I): C 176.221 176.221 174.733 1.488 RESID 720 (I): CA 60.283 60.283 60.282 0.001 RESID 720 (I): CB 43.022 43.022 39.833 3.189 RESID 720 (I): H 9.704 9.704 9.231 0.473 RESID 721 (K): N 126.432 126.432 127.608 -1.176 RESID 721 (K): HA 4.135 4.135 4.482 -0.347 RESID 721 (K): C 174.783 174.783 175.695 -0.912 RESID 721 (K): CA 58.478 58.478 55.995 2.483 RESID 721 (K): CB 33.853 33.853 33.527 0.326 RESID 721 (K): H 9.100 9.100 8.611 0.489 RESID 722 (V): N 123.306 123.306 121.568 1.738 RESID 722 (V): HA 4.258 4.258 4.314 -0.056 RESID 722 (V): C 174.284 174.284 173.998 0.286 RESID 722 (V): CA 61.293 61.293 61.692 -0.399 RESID 722 (V): CB 32.546 32.546 33.126 -0.580 RESID 722 (V): H 8.441 8.441 8.607 -0.166 RESID 723 (V): N 126.508 126.508 127.181 -0.673 RESID 723 (V): HA 4.282 4.282 4.798 -0.516 RESID 723 (V): C 174.127 174.127 175.326 -1.199 RESID 723 (V): CA 61.600 61.600 60.533 1.067 RESID 723 (V): CB 33.717 33.717 32.716 1.001 RESID 723 (V): H 8.462 8.462 8.160 0.302 RESID 724 (E): N 126.016 126.016 128.853 -2.837 RESID 724 (E): HA 5.226 5.226 4.709 0.517 RESID 724 (E): C 175.409 175.409 174.997 0.412 RESID 724 (E): CA 54.751 54.751 55.374 -0.623 RESID 724 (E): CB 32.457 32.457 31.201 1.256 RESID 724 (E): H 8.619 8.619 8.000 0.619 RESID 725 (K): N 125.813 125.813 123.612 2.201 RESID 725 (K): HA 4.497 4.497 4.428 0.069 RESID 725 (K): C 175.635 175.635 174.932 0.703 RESID 725 (K): CA 56.423 56.423 55.798 0.625 RESID 725 (K): CB 35.298 35.298 35.562 -0.264 RESID 725 (K): H 8.740 8.740 8.014 0.726 RESID 726 (D): N 126.958 126.958 123.020 3.938 RESID 726 (D): HA 4.231 4.231 4.307 -0.076 RESID 726 (D): C 174.341 174.341 175.296 -0.955 RESID 726 (D): CA 56.253 56.253 55.463 0.790 RESID 726 (D): CB 39.499 39.499 39.897 -0.398 RESID 726 (D): H 9.499 9.499 8.905 0.594 RESID 727 (N): N 110.214 110.214 112.230 -2.016 RESID 727 (N): HA 4.265 4.265 4.116 0.149 RESID 727 (N): C 173.779 173.779 173.479 0.300 RESID 727 (N): CA 54.689 54.689 54.404 0.285 RESID 727 (N): CB 37.488 37.488 36.997 0.491 RESID 727 (N): H 8.348 8.348 8.628 -0.280 RESID 728 (W): N 119.007 119.007 114.543 4.464 RESID 728 (W): HA 5.390 5.390 4.926 0.464 RESID 728 (W): C 174.779 174.779 174.868 -0.089 RESID 728 (W): CA 56.826 56.826 55.480 1.346 RESID 728 (W): CB 33.555 33.555 32.366 1.189 RESID 728 (W): H 8.063 8.063 7.436 0.627 RESID 729 (I): N 122.016 122.016 120.399 1.617 RESID 729 (I): HA 5.600 5.600 4.420 1.180 RESID 729 (I): C 175.184 175.184 173.739 1.445 RESID 729 (I): CA 58.854 58.854 59.910 -1.056 RESID 729 (I): CB 41.596 41.596 40.767 0.829 RESID 729 (I): H 9.378 9.378 9.133 0.245 RESID 730 (H): N 121.306 121.306 123.083 -1.777 RESID 730 (H): HA 5.218 5.218 5.254 -0.036 RESID 730 (H): C 173.714 173.714 174.439 -0.725 RESID 730 (H): CA 56.642 56.642 55.773 0.869 RESID 730 (H): CB 32.505 32.505 31.420 1.085 RESID 730 (H): H 9.048 9.048 7.801 1.247 RESID 731 (I): N 112.643 112.643 115.649 -3.006 RESID 731 (I): HA 4.937 4.937 4.367 0.570 RESID 731 (I): C 175.442 175.442 175.550 -0.108 RESID 731 (I): CA 62.678 62.678 62.507 0.171 RESID 731 (I): CB 39.406 39.406 38.859 0.547 RESID 731 (I): H 9.499 9.499 8.660 0.839 RESID 732 (T): N 115.752 115.752 110.294 5.458 RESID 732 (T): HA 4.812 4.812 4.510 0.302 RESID 732 (T): C 173.575 173.575 174.372 -0.797 RESID 732 (T): CA 58.650 58.650 59.677 -1.027 RESID 732 (T): CB 70.177 70.177 71.486 -1.309 RESID 732 (T): H 8.364 8.364 7.548 0.816 RESID 733 (E): N 124.910 124.910 120.040 4.870 RESID 733 (E): HA 2.973 2.973 4.224 -1.251 RESID 733 (E): C 175.609 175.609 175.156 0.453 RESID 733 (E): CA 58.662 58.662 55.995 2.667 RESID 733 (E): CB 28.963 28.963 28.951 0.012 RESID 733 (E): H 8.754 8.754 8.744 0.010 RESID 734 (A): N 117.847 117.847 121.870 -4.023 RESID 734 (A): HA 3.940 3.940 4.323 -0.383 RESID 734 (A): C 177.033 177.033 176.946 0.087 RESID 734 (A): CA 53.174 53.174 52.617 0.557 RESID 734 (A): CB 19.493 19.493 20.632 -1.139 RESID 734 (A): H 7.538 7.538 7.619 -0.081 RESID 735 (K): N 119.518 119.518 119.598 -0.080 RESID 735 (K): HA 4.111 4.111 4.290 -0.179 RESID 735 (K): C 171.953 171.953 174.456 -2.503 RESID 735 (K): CA 54.699 54.699 54.991 -0.292 RESID 735 (K): CB 33.285 33.285 33.212 0.073 RESID 735 (K): H 7.326 7.326 7.895 -0.569 RESID 736 (K): N 123.200 123.200 117.613 5.587 RESID 736 (K): HA 4.731 4.731 4.273 0.458 RESID 736 (K): C 175.123 175.123 173.953 1.170 RESID 736 (K): CA 55.110 55.110 54.103 1.007 RESID 736 (K): CB 34.970 34.970 34.843 0.127 RESID 736 (K): H 7.893 7.893 7.510 0.383 RESID 737 (F): N 117.916 117.916 117.104 0.812 RESID 737 (F): HA 4.994 4.994 4.647 0.347 RESID 737 (F): C 175.595 175.595 174.988 0.607 RESID 737 (F): CA 56.941 56.941 57.079 -0.138 RESID 737 (F): CB 43.413 43.413 43.144 0.269 RESID 737 (F): H 9.121 9.121 8.298 0.823 RESID 738 (D): N 119.341 119.341 120.769 -1.428 RESID 738 (D): HA 4.749 4.749 5.032 -0.283 RESID 738 (D): C 176.035 176.035 175.684 0.351 RESID 738 (D): CA 55.712 55.712 55.450 0.263 RESID 738 (D): CB 41.709 41.709 42.138 -0.429 RESID 738 (D): H 9.377 9.377 9.095 0.282 RESID 739 (S): N 108.518 108.518 109.203 -0.685 RESID 739 (S): HA 4.694 4.694 4.564 0.130 RESID 739 (S): C 173.791 173.791 174.276 -0.485 RESID 739 (S): CA 57.049 57.049 57.278 -0.229 RESID 739 (S): CB 66.839 66.839 64.805 2.034 RESID 739 (S): H 7.447 7.447 7.441 0.006 RESID 740 (L): N 122.626 122.626 121.998 0.628 RESID 740 (L): HA 3.811 3.811 4.079 -0.268 RESID 740 (L): C 177.172 177.172 177.925 -0.753 RESID 740 (L): CA 57.469 57.469 58.534 -1.065 RESID 740 (L): CB 40.819 40.819 41.840 -1.021 RESID 740 (L): H 8.969 8.969 8.575 0.394 RESID 741 (L): N 116.575 116.575 118.533 -1.958 RESID 741 (L): HA 3.837 3.837 3.987 -0.150 RESID 741 (L): C 177.492 177.492 178.394 -0.902 RESID 741 (L): CA 58.264 58.264 58.267 -0.003 RESID 741 (L): CB 41.929 41.929 41.888 0.041 RESID 741 (L): H 7.770 7.770 8.085 -0.315 RESID 742 (E): N 116.865 116.865 118.506 -1.641 RESID 742 (E): HA 3.918 3.918 4.329 -0.411 RESID 742 (E): C 178.252 178.252 179.074 -0.822 RESID 742 (E): CA 59.391 59.391 59.561 -0.170 RESID 742 (E): CB 30.459 30.459 29.639 0.820 RESID 742 (E): H 7.585 7.585 8.117 -0.532 RESID 743 (L): N 122.164 122.164 121.047 1.117 RESID 743 (L): HA 2.028 2.028 2.427 -0.399 RESID 743 (L): C 177.335 177.335 178.157 -0.822 RESID 743 (L): CA 58.771 58.771 57.467 1.304 RESID 743 (L): CB 41.827 41.827 41.062 0.765 RESID 743 (L): H 7.109 7.109 7.578 -0.469 RESID 744 (V): N 119.760 119.760 119.225 0.535 RESID 744 (V): HA 2.853 2.853 3.355 -0.502 RESID 744 (V): C 177.675 177.675 178.232 -0.557 RESID 744 (V): CA 67.113 67.113 65.946 1.167 RESID 744 (V): CB 31.111 31.111 30.382 0.729 RESID 744 (V): H 8.113 8.113 8.415 -0.302 RESID 745 (E): N 116.227 116.227 119.584 -3.357 RESID 745 (E): HA 3.762 3.762 3.815 -0.053 RESID 745 (E): C 179.530 179.530 178.752 0.778 RESID 745 (E): CA 59.438 59.438 59.508 -0.070 RESID 745 (E): CB 29.152 29.152 29.059 0.093 RESID 745 (E): H 8.182 8.182 8.434 -0.253 RESID 746 (Y): N 120.102 120.102 120.284 -0.182 RESID 746 (Y): HA 4.147 4.147 4.201 -0.054 RESID 746 (Y): C 179.970 179.970 178.341 1.629 RESID 746 (Y): CA 62.730 62.730 62.367 0.363 RESID 746 (Y): CB 38.888 38.888 38.874 0.014 RESID 746 (Y): H 7.795 7.795 7.802 -0.007 RESID 747 (Y): N 118.508 118.508 117.957 0.551 RESID 747 (Y): HA 5.101 5.101 4.508 0.593 RESID 747 (Y): C 175.885 175.885 178.557 -2.672 RESID 747 (Y): CA 61.177 61.177 61.549 -0.372 RESID 747 (Y): CB 37.043 37.043 38.159 -1.116 RESID 747 (Y): H 7.798 7.798 8.275 -0.477 RESID 748 (Q): N 118.741 118.741 117.833 0.908 RESID 748 (Q): HA 4.420 4.420 3.829 0.591 RESID 748 (Q): C 177.767 177.767 176.629 1.138 RESID 748 (Q): CA 57.871 57.871 58.863 -0.992 RESID 748 (Q): CB 28.673 28.673 28.624 0.049 RESID 748 (Q): H 7.925 7.925 8.079 -0.154 RESID 749 (C): N 111.312 111.312 113.812 -2.500 RESID 749 (C): HA 4.641 4.641 4.194 0.447 RESID 749 (C): C 173.010 173.010 174.853 -1.843 RESID 749 (C): CA 57.535 57.535 59.336 -1.801 RESID 749 (C): CB 29.179 29.179 29.465 -0.286 RESID 749 (C): H 7.178 7.178 7.332 -0.154 RESID 750 (H): N 120.386 120.386 119.396 0.990 RESID 750 (H): HA 4.368 4.368 4.528 -0.160 RESID 750 (H): C 171.815 171.815 174.458 -2.643 RESID 750 (H): CA 55.168 55.168 55.911 -0.744 RESID 750 (H): CB 29.306 29.306 30.564 -1.258 RESID 750 (H): H 7.540 7.540 7.995 -0.455 RESID 751 (S): N 113.259 113.259 117.431 -4.172 RESID 751 (S): HA 3.812 3.812 4.353 -0.541 RESID 751 (S): C 176.644 176.644 175.868 0.776 RESID 751 (S): CA 58.040 58.040 57.387 0.653 RESID 751 (S): CB 62.954 62.954 63.954 -1.000 RESID 751 (S): H 8.397 8.397 8.664 -0.267 RESID 752 (L): N 127.166 127.166 126.755 0.411 RESID 752 (L): HA 4.140 4.140 4.459 -0.319 RESID 752 (L): C 177.462 177.462 177.833 -0.371 RESID 752 (L): CA 58.300 58.300 57.604 0.696 RESID 752 (L): CB 42.332 42.332 41.796 0.536 RESID 752 (L): H 8.580 8.580 8.398 0.182 RESID 753 (K): N 122.119 122.119 119.179 2.940 RESID 753 (K): HA 4.440 4.440 4.441 -0.001 RESID 753 (K): C 176.253 176.253 179.019 -2.766 RESID 753 (K): CA 57.229 57.229 58.718 -1.489 RESID 753 (K): CB 32.344 32.344 31.498 0.846 RESID 753 (K): H 8.322 8.322 7.475 0.847 RESID 754 (E): N 115.310 115.310 118.722 -3.412 RESID 754 (E): HA 4.137 4.137 4.004 0.133 RESID 754 (E): C 176.704 176.704 178.462 -1.758 RESID 754 (E): CA 58.489 58.489 59.039 -0.550 RESID 754 (E): CB 29.677 29.677 29.317 0.360 RESID 754 (E): H 7.197 7.197 7.883 -0.686 RESID 755 (S): N 113.390 113.390 113.489 -0.099 RESID 755 (S): HA 4.583 4.583 4.348 0.235 RESID 755 (S): C 171.185 171.185 174.839 -3.654 RESID 755 (S): CA 59.569 59.569 59.475 0.094 RESID 755 (S): CB 66.435 66.435 64.574 1.861 RESID 755 (S): H 7.857 7.857 7.700 0.157 RESID 756 (F): N 121.328 121.328 121.220 0.108 RESID 756 (F): HA 4.765 4.765 4.672 0.093 RESID 756 (F): C 175.774 175.774 176.354 -0.580 RESID 756 (F): CA 56.871 56.871 56.597 0.274 RESID 756 (F): CB 39.711 39.711 38.055 1.656 RESID 756 (F): H 8.409 8.409 8.633 -0.224 RESID 757 (K): N 121.656 121.656 125.556 -3.900 RESID 757 (K): HA 4.113 4.113 4.090 0.023 RESID 757 (K): C 177.188 177.188 178.018 -0.830 RESID 757 (K): CA 59.736 59.736 58.750 0.986 RESID 757 (K): CB 32.356 32.356 32.027 0.329 RESID 757 (K): H 8.602 8.602 8.769 -0.167 RESID 758 (Q): N 115.783 115.783 116.693 -0.910 RESID 758 (Q): HA 4.383 4.383 4.283 0.100 RESID 758 (Q): C 175.849 175.849 176.308 -0.459 RESID 758 (Q): CA 55.832 55.832 57.372 -1.540 RESID 758 (Q): CB 28.317 28.317 29.073 -0.756 RESID 758 (Q): H 9.139 9.139 8.461 0.678 RESID 759 (L): N 124.876 124.876 119.315 5.561 RESID 759 (L): HA 3.692 3.692 4.503 -0.811 RESID 759 (L): C 173.219 173.219 175.583 -2.364 RESID 759 (L): CA 52.448 52.448 54.834 -2.386 RESID 759 (L): CB 41.988 41.988 43.788 -1.800 RESID 759 (L): H 7.924 7.924 7.572 0.352 RESID 760 (D): N 119.263 119.263 117.796 1.467 RESID 760 (D): HA 4.567 4.567 4.646 -0.079 RESID 760 (D): C 173.570 173.570 174.209 -0.639 RESID 760 (D): CA 51.875 51.875 53.701 -1.826 RESID 760 (D): CB 39.029 39.029 42.125 -3.096 RESID 760 (D): H 6.564 6.564 7.374 -0.810 RESID 761 (T): N 117.311 117.311 114.310 3.001 RESID 761 (T): HA 4.701 4.701 4.616 0.085 RESID 761 (T): C 172.169 172.169 172.921 -0.752 RESID 761 (T): CA 60.491 60.491 60.072 0.419 RESID 761 (T): CB 69.358 69.358 70.240 -0.882 RESID 761 (T): H 7.699 7.699 7.300 0.399 RESID 762 (T): N 114.211 114.211 114.788 -0.577 RESID 762 (T): HA 4.603 4.603 4.515 0.088 RESID 762 (T): C 175.647 175.647 174.066 1.581 RESID 762 (T): CA 60.899 60.899 60.001 0.898 RESID 762 (T): CB 70.981 70.981 71.414 -0.433 RESID 762 (T): H 7.300 7.300 8.140 -0.840 RESID 763 (L): N 117.640 117.640 122.655 -5.015 RESID 763 (L): HA 3.523 3.523 3.712 -0.189 RESID 763 (L): C 174.500 174.500 176.353 -1.853 RESID 763 (L): CA 54.155 54.155 55.172 -1.017 RESID 763 (L): CB 35.747 35.747 39.543 -3.796 RESID 763 (L): H 8.113 8.113 8.510 -0.397 RESID 764 (K): N 127.345 127.345 125.807 1.538 RESID 764 (K): HA 4.011 4.011 4.247 -0.236 RESID 764 (K): C 176.781 176.781 176.404 0.377 RESID 764 (K): CA 59.888 59.888 56.396 3.492 RESID 764 (K): CB 35.223 35.223 34.851 0.372 RESID 764 (K): H 7.181 7.181 8.227 -1.046 RESID 765 (Y): N 115.756 115.756 118.010 -2.254 RESID 765 (Y): HA 5.521 5.521 4.938 0.583 RESID 765 (Y): C 172.106 172.106 172.931 -0.825 RESID 765 (Y): CA 52.621 52.621 54.593 -1.972 RESID 765 (Y): CB 40.518 40.518 38.697 1.821 RESID 765 (Y): H 7.877 7.877 7.596 0.281 RESID 766 (P): HA 3.673 3.673 4.234 -0.561 RESID 766 (P): C 180.696 180.696 176.292 4.404 RESID 766 (P): CA 62.611 62.611 61.768 0.843 RESID 767 (Y): N 122.570 122.570 113.864 8.706 RESID 767 (Y): HA 3.817 3.817 4.365 -0.548 RESID 767 (Y): C 174.769 174.769 177.664 -2.895 RESID 767 (Y): CA 61.183 61.183 60.045 1.138 RESID 767 (Y): CB 37.467 37.467 37.895 -0.428 RESID 767 (Y): H 8.341 8.341 8.027 0.314 RESID 768 (K): N 118.398 118.398 118.922 -0.524 RESID 768 (K): HA 3.942 3.942 4.217 -0.275 RESID 768 (K): C 176.453 176.453 176.474 -0.021 RESID 768 (K): CA 56.901 56.901 57.592 -0.690 RESID 768 (K): CB 32.581 32.581 32.795 -0.214 RESID 768 (K): H 6.790 6.790 6.849 -0.059 RESID 769 (S): N 114.260 114.260 111.605 2.655 RESID 769 (S): HA 4.384 4.384 4.282 0.102 RESID 769 (S): C 174.124 174.124 173.652 0.472 RESID 769 (S): CA 58.802 58.802 58.882 -0.080 RESID 769 (S): CB 64.206 64.206 63.691 0.515 RESID 769 (S): H 7.769 7.769 7.883 -0.114 RESID 770 (R): N 122.485 122.485 122.881 -0.396 RESID 770 (R): HA 4.378 4.378 4.534 -0.155 RESID 770 (R): C 175.139 175.139 175.592 -0.453 RESID 770 (R): CA 55.628 55.628 55.233 0.395 RESID 770 (R): CB 30.935 30.935 30.241 0.694 RESID 770 (R): H 8.109 8.109 8.558 -0.449 N HA C CA CB H RESID 661 (P): ----- 0.168 ----- ----- ----- ----- RESID 662 (P): ----- -0.069 -0.405 0.428 -0.328 ----- RESID 663 (S): -2.114 -0.064 -0.098 0.126 -0.063 -0.073 RESID 664 (R): -0.585 -0.154 0.731 -0.066 -0.726 -0.243 RESID 665 (E): -3.633 -0.077 0.162 0.143 1.527 -0.407 RESID 666 (I): 1.445 -0.298 -1.683 -0.312 0.537 0.189 RESID 667 (D): -2.981 -0.127 0.411 -1.267 -0.197 -0.693 RESID 668 (Y): 0.691 -0.095 -1.139 0.794 -1.738 0.212 RESID 669 (T): -2.826 0.800 0.043 0.636 1.314 0.198 RESID 670 (A): -2.436 -0.049 0.259 -0.275 0.001 0.256 RESID 671 (Y): -0.559 0.154 1.854 0.084 0.090 0.150 RESID 672 (P): ----- 0.299 -2.740 -0.097 -0.451 ----- RESID 673 (W): -1.321 0.020 1.251 -1.509 3.549 -0.929 RESID 674 (F): 0.389 0.312 0.786 3.097 -0.394 -0.172 RESID 675 (A): -0.582 0.067 0.895 0.600 2.154 0.193 RESID 676 (G): ----- ----- 0.196 1.871 ----- ----- RESID 677 (N): 5.360 0.568 0.636 -1.486 -1.128 0.036 RESID 678 (M): -0.399 -0.639 1.319 2.084 -1.944 -1.378 RESID 679 (E): 4.035 -0.322 1.300 0.789 -0.195 0.218 RESID 680 (R): 3.204 -0.797 -0.977 1.290 0.214 0.564 RESID 681 (Q): -0.814 0.015 0.188 1.045 0.188 0.317 RESID 682 (Q): -1.966 0.121 -0.258 -0.738 -0.320 -1.213 RESID 683 (T): 1.311 -0.247 -0.882 0.401 -0.469 -0.012 RESID 684 (D): 1.507 -0.186 -0.101 0.929 -0.585 0.418 RESID 685 (N): -2.784 -0.162 -0.909 -0.380 -0.313 -0.497 RESID 686 (L): 0.033 0.025 1.584 0.453 0.676 -0.285 RESID 687 (L): -1.561 -0.289 0.188 0.529 0.295 0.575 RESID 688 (K): -1.017 -0.375 -0.455 1.527 0.043 -0.632 RESID 689 (S): -3.444 -0.139 0.948 -0.134 0.385 -0.496 RESID 690 (H): 1.352 -0.371 0.465 0.708 -1.816 -0.090 RESID 691 (A): -1.644 -0.493 3.131 0.895 -0.739 -0.378 RESID 692 (S): 2.685 -0.316 -0.545 1.420 0.140 0.582 RESID 693 (G): 0.177 ----- 0.325 -0.244 ----- 0.910 RESID 694 (T): 0.248 0.679 -0.584 -0.125 -0.655 0.841 RESID 695 (Y): 1.272 0.260 -1.300 0.263 2.366 -0.172 RESID 696 (L): 0.868 0.219 -0.204 -0.964 0.907 0.853 RESID 697 (I): 1.967 0.295 -1.270 0.203 -1.913 1.162 RESID 698 (R): -0.840 -0.203 -0.527 -1.113 -0.752 -0.168 RESID 699 (E): 1.127 0.058 1.025 -0.354 -0.402 -0.250 RESID 700 (R): 0.948 0.009 ----- ----- -1.208 0.558 RESID 701 (P): ----- 0.018 ----- 0.206 -0.998 ----- RESID 702 (A): -4.814 -0.198 0.381 -0.149 -0.346 -0.174 RESID 703 (E): -1.076 -0.159 -1.150 -0.139 0.236 -0.922 RESID 704 (A): -2.111 0.209 1.430 0.378 0.173 0.602 RESID 705 (E): 1.008 -0.062 -0.729 -1.143 -3.282 -0.459 RESID 706 (R): -5.210 -0.257 0.066 0.117 -0.588 -0.131 RESID 707 (F): -2.192 0.877 0.383 -1.834 -0.614 0.464 RESID 708 (A): -3.409 0.289 1.140 0.639 -0.509 -0.182 RESID 709 (I): -1.128 -0.362 -0.075 1.184 -1.482 0.204 RESID 710 (S): 6.021 0.337 -0.621 0.767 0.369 0.323 RESID 711 (I): -4.908 0.086 -0.123 -1.066 0.622 0.579 RESID 712 (K): 1.199 -0.234 0.171 -0.118 -0.879 0.190 RESID 713 (F): 3.225 0.288 0.557 0.822 0.009 1.029 RESID 714 (N): 1.246 -0.198 -0.022 1.161 -0.974 -0.246 RESID 715 (D): 4.006 0.379 0.239 -0.574 0.238 -0.120 RESID 716 (E): 0.811 0.066 -1.547 -0.432 1.389 0.292 RESID 717 (V): -6.894 0.329 -0.897 -1.151 0.547 -0.156 RESID 718 (K): -1.219 -0.112 -0.336 -0.846 0.303 0.312 RESID 719 (H): 0.736 0.261 -0.393 0.174 2.585 0.397 RESID 720 (I): 0.553 0.066 1.488 0.001 3.189 0.473 RESID 721 (K): -1.176 -0.347 -0.912 2.483 0.326 0.489 RESID 722 (V): 1.738 -0.056 0.286 -0.399 -0.580 -0.166 RESID 723 (V): -0.673 -0.516 -1.199 1.067 1.001 0.302 RESID 724 (E): -2.837 0.517 0.412 -0.623 1.256 0.619 RESID 725 (K): 2.201 0.069 0.703 0.625 -0.264 0.726 RESID 726 (D): 3.938 -0.076 -0.955 0.790 -0.398 0.594 RESID 727 (N): -2.016 0.149 0.300 0.285 0.491 -0.280 RESID 728 (W): 4.464 0.464 -0.089 1.346 1.189 0.627 RESID 729 (I): 1.617 1.180 1.445 -1.056 0.829 0.245 RESID 730 (H): -1.777 -0.036 -0.725 0.869 1.085 1.247 RESID 731 (I): -3.006 0.570 -0.108 0.171 0.547 0.839 RESID 732 (T): 5.458 0.302 -0.797 -1.027 -1.309 0.816 RESID 733 (E): 4.870 -1.251 0.453 2.667 0.012 0.010 RESID 734 (A): -4.023 -0.383 0.087 0.557 -1.139 -0.081 RESID 735 (K): -0.080 -0.179 -2.503 -0.292 0.073 -0.569 RESID 736 (K): 5.587 0.458 1.170 1.007 0.127 0.383 RESID 737 (F): 0.812 0.347 0.607 -0.138 0.269 0.823 RESID 738 (D): -1.428 -0.283 0.351 0.263 -0.429 0.282 RESID 739 (S): -0.685 0.130 -0.485 -0.229 2.034 0.006 RESID 740 (L): 0.628 -0.268 -0.753 -1.065 -1.021 0.394 RESID 741 (L): -1.958 -0.150 -0.902 -0.003 0.041 -0.315 RESID 742 (E): -1.641 -0.411 -0.822 -0.170 0.820 -0.532 RESID 743 (L): 1.117 -0.399 -0.822 1.304 0.765 -0.469 RESID 744 (V): 0.535 -0.502 -0.557 1.167 0.729 -0.302 RESID 745 (E): -3.357 -0.053 0.778 -0.070 0.093 -0.253 RESID 746 (Y): -0.182 -0.054 1.629 0.363 0.014 -0.007 RESID 747 (Y): 0.551 0.593 -2.672 -0.372 -1.116 -0.477 RESID 748 (Q): 0.908 0.591 1.138 -0.992 0.049 -0.154 RESID 749 (C): -2.500 0.447 -1.843 -1.801 -0.286 -0.154 RESID 750 (H): 0.990 -0.160 -2.643 -0.744 -1.258 -0.455 RESID 751 (S): -4.172 -0.541 0.776 0.653 -1.000 -0.267 RESID 752 (L): 0.411 -0.319 -0.371 0.696 0.536 0.182 RESID 753 (K): 2.940 -0.001 -2.766 -1.489 0.846 0.847 RESID 754 (E): -3.412 0.133 -1.758 -0.550 0.360 -0.686 RESID 755 (S): -0.099 0.235 -3.654 0.094 1.861 0.157 RESID 756 (F): 0.108 0.093 -0.580 0.274 1.656 -0.224 RESID 757 (K): -3.900 0.023 -0.830 0.986 0.329 -0.167 RESID 758 (Q): -0.910 0.100 -0.459 -1.540 -0.756 0.678 RESID 759 (L): 5.561 -0.811 -2.364 -2.386 -1.800 0.352 RESID 760 (D): 1.467 -0.079 -0.639 -1.826 -3.096 -0.810 RESID 761 (T): 3.001 0.085 -0.752 0.419 -0.882 0.399 RESID 762 (T): -0.577 0.088 1.581 0.898 -0.433 -0.840 RESID 763 (L): -5.015 -0.189 -1.853 -1.017 -3.796 -0.397 RESID 764 (K): 1.538 -0.236 0.377 3.492 0.372 -1.046 RESID 765 (Y): -2.254 0.583 -0.825 -1.972 1.821 0.281 RESID 766 (P): ----- -0.561 4.404 0.843 ----- ----- RESID 767 (Y): 8.706 -0.548 -2.895 1.138 -0.428 0.314 RESID 768 (K): -0.524 -0.275 -0.021 -0.690 -0.214 -0.059 RESID 769 (S): 2.655 0.102 0.472 -0.080 0.515 -0.114 RESID 770 (R): -0.396 -0.155 -0.453 0.395 0.694 -0.449 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 105 Average Difference: 0.017 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 113 Average Difference: 0.005 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 108 Average Difference: 0.184 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 109 Average Difference: -0.096 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 107 Average Difference: -0.000 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 105 Average Difference: -0.046 +/- 0.522 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 120.870 2.695 RESID 660 (R): HA 4.630 4.630 4.497 0.133 RESID 660 (R): C 173.529 173.529 173.978 -0.449 RESID 660 (R): CA 53.869 53.869 56.297 -2.428 RESID 660 (R): CB 30.428 30.428 29.998 0.430 RESID 660 (R): H 8.295 8.295 8.162 0.133 RESID 661 (P): HA 4.672 4.672 4.714 -0.042 RESID 662 (P): HA 4.412 4.412 4.453 -0.041 RESID 662 (P): C 177.096 177.096 176.596 0.500 RESID 662 (P): CA 63.296 63.296 62.884 0.412 RESID 662 (P): CB 32.022 32.022 32.427 -0.405 RESID 663 (S): N 116.025 116.025 116.846 -0.821 RESID 663 (S): HA 4.374 4.374 4.368 0.006 RESID 663 (S): C 174.815 174.815 174.662 0.153 RESID 663 (S): CA 58.797 58.797 58.521 0.276 RESID 663 (S): CB 64.024 64.024 63.996 0.028 RESID 663 (S): H 8.406 8.406 8.267 0.139 RESID 664 (R): N 122.062 122.062 118.854 3.208 RESID 664 (R): HA 4.379 4.379 4.412 -0.033 RESID 664 (R): C 175.958 175.958 175.455 0.503 RESID 664 (R): CA 56.136 56.136 56.447 -0.311 RESID 664 (R): CB 30.712 30.712 30.142 0.570 RESID 664 (R): H 8.371 8.371 8.469 -0.098 RESID 665 (E): N 122.160 122.160 123.057 -0.897 RESID 665 (E): HA 4.313 4.313 4.333 -0.020 RESID 665 (E): C 175.842 175.842 175.634 0.208 RESID 665 (E): CA 56.410 56.410 56.671 -0.261 RESID 665 (E): CB 29.972 29.972 29.040 0.932 RESID 665 (E): H 8.352 8.352 8.294 0.058 RESID 666 (I): N 123.828 123.828 125.742 -1.914 RESID 666 (I): HA 3.840 3.840 4.356 -0.516 RESID 666 (I): C 174.373 174.373 175.310 -0.937 RESID 666 (I): CA 60.927 60.927 60.405 0.522 RESID 666 (I): CB 39.541 39.541 40.453 -0.912 RESID 666 (I): H 7.938 7.938 8.016 -0.078 RESID 667 (D): N 124.338 124.338 127.393 -3.055 RESID 667 (D): HA 4.619 4.619 4.701 -0.082 RESID 667 (D): C 177.006 177.006 176.418 0.588 RESID 667 (D): CA 52.052 52.052 52.915 -0.863 RESID 667 (D): CB 40.364 40.364 39.388 0.976 RESID 667 (D): H 8.111 8.111 8.813 -0.702 RESID 668 (Y): N 125.199 125.199 122.824 2.375 RESID 668 (Y): HA 4.188 4.188 4.194 -0.006 RESID 668 (Y): C 175.947 175.947 176.956 -1.009 RESID 668 (Y): CA 60.683 60.683 61.274 -0.591 RESID 668 (Y): CB 36.236 36.236 37.717 -1.481 RESID 668 (Y): H 8.495 8.495 8.023 0.472 RESID 669 (T): N 108.617 108.617 109.923 -1.306 RESID 669 (T): HA 4.148 4.148 3.728 0.420 RESID 669 (T): C 175.184 175.184 175.354 -0.170 RESID 669 (T): CA 65.022 65.022 64.568 0.454 RESID 669 (T): CB 69.280 69.280 68.411 0.869 RESID 669 (T): H 8.011 8.011 7.883 0.128 RESID 670 (A): N 121.275 121.275 122.968 -1.693 RESID 670 (A): HA 4.076 4.076 3.988 0.088 RESID 670 (A): C 177.815 177.815 177.553 0.262 RESID 670 (A): CA 52.556 52.556 53.267 -0.711 RESID 670 (A): CB 18.874 18.874 18.365 0.509 RESID 670 (A): H 7.411 7.411 7.221 0.190 RESID 671 (Y): N 117.883 117.883 117.228 0.655 RESID 671 (Y): HA 4.301 4.301 4.171 0.130 RESID 671 (Y): C 176.698 176.698 174.693 2.005 RESID 671 (Y): CA 56.986 56.986 56.236 0.750 RESID 671 (Y): CB 36.815 36.815 37.368 -0.553 RESID 671 (Y): H 7.538 7.538 7.147 0.391 RESID 672 (P): HA 4.356 4.356 4.136 0.220 RESID 672 (P): C 173.452 173.452 177.090 -3.638 RESID 672 (P): CA 64.323 64.323 64.494 -0.171 RESID 672 (P): CB 31.223 31.223 32.235 -1.012 RESID 673 (W): N 110.044 110.044 114.163 -4.119 RESID 673 (W): HA 4.792 4.792 4.494 0.298 RESID 673 (W): C 175.577 175.577 175.414 0.163 RESID 673 (W): CA 53.157 53.157 55.702 -2.545 RESID 673 (W): CB 32.373 32.373 28.622 3.751 RESID 673 (W): H 6.229 6.229 7.409 -1.180 RESID 674 (F): N 123.205 123.205 121.202 2.003 RESID 674 (F): HA 5.171 5.171 4.451 0.720 RESID 674 (F): C 174.832 174.832 173.804 1.028 RESID 674 (F): CA 59.872 59.872 58.570 1.302 RESID 674 (F): CB 40.208 40.208 39.775 0.433 RESID 674 (F): H 7.625 7.625 6.820 0.805 RESID 675 (A): N 130.669 130.669 129.977 0.692 RESID 675 (A): HA 4.948 4.948 4.901 0.047 RESID 675 (A): C 177.266 177.266 175.890 1.376 RESID 675 (A): CA 51.268 51.268 51.321 -0.053 RESID 675 (A): CB 22.428 22.428 20.759 1.669 RESID 675 (A): H 9.097 9.097 7.857 1.240 RESID 676 (G): C 174.230 174.230 174.525 -0.295 RESID 676 (G): CA 46.930 46.930 45.046 1.884 RESID 677 (N): N 124.910 124.910 119.969 4.941 RESID 677 (N): HA 4.894 4.894 4.447 0.447 RESID 677 (N): C 174.597 174.597 174.049 0.548 RESID 677 (N): CA 52.942 52.942 54.333 -1.391 RESID 677 (N): CB 36.959 36.959 38.617 -1.659 RESID 677 (N): H 8.682 8.682 8.637 0.045 RESID 678 (M): N 122.347 122.347 122.225 0.122 RESID 678 (M): HA 4.115 4.115 4.694 -0.579 RESID 678 (M): C 175.451 175.451 174.479 0.972 RESID 678 (M): CA 56.675 56.675 54.843 1.831 RESID 678 (M): CB 35.208 35.208 36.884 -1.676 RESID 678 (M): H 7.006 7.006 8.152 -1.146 RESID 679 (E): N 124.989 124.989 123.337 1.652 RESID 679 (E): HA 4.291 4.291 4.557 -0.266 RESID 679 (E): C 178.232 178.232 176.284 1.948 RESID 679 (E): CA 56.127 56.127 56.255 -0.128 RESID 679 (E): CB 30.932 30.932 30.666 0.266 RESID 679 (E): H 8.761 8.761 8.756 0.005 RESID 680 (R): N 125.521 125.521 121.407 4.114 RESID 680 (R): HA 3.336 3.336 4.003 -0.667 RESID 680 (R): C 177.707 177.707 178.330 -0.623 RESID 680 (R): CA 61.044 61.044 59.183 1.861 RESID 680 (R): CB 30.057 30.057 29.775 0.282 RESID 680 (R): H 9.406 9.406 8.857 0.549 RESID 681 (Q): N 117.320 117.320 118.501 -1.181 RESID 681 (Q): HA 4.065 4.065 3.993 0.072 RESID 681 (Q): C 178.317 178.317 178.400 -0.083 RESID 681 (Q): CA 59.751 59.751 59.679 0.072 RESID 681 (Q): CB 27.784 27.784 28.021 -0.237 RESID 681 (Q): H 9.048 9.048 8.662 0.386 RESID 682 (Q): N 117.909 117.909 119.220 -1.311 RESID 682 (Q): HA 4.121 4.121 4.089 0.032 RESID 682 (Q): C 178.190 178.190 178.481 -0.291 RESID 682 (Q): CA 58.743 58.743 59.134 -0.391 RESID 682 (Q): CB 28.315 28.315 28.453 -0.138 RESID 682 (Q): H 7.182 7.182 7.958 -0.776 RESID 683 (T): N 117.007 117.007 116.043 0.964 RESID 683 (T): HA 3.681 3.681 3.938 -0.257 RESID 683 (T): C 175.786 175.786 176.756 -0.970 RESID 683 (T): CA 67.702 67.702 66.851 0.851 RESID 683 (T): CB 68.000 68.000 68.054 -0.054 RESID 683 (T): H 7.903 7.903 7.796 0.107 RESID 684 (D): N 122.824 122.824 121.652 1.172 RESID 684 (D): HA 4.280 4.280 4.488 -0.208 RESID 684 (D): C 178.269 178.269 178.278 -0.009 RESID 684 (D): CA 58.136 58.136 57.161 0.975 RESID 684 (D): CB 40.178 40.178 40.866 -0.688 RESID 684 (D): H 8.430 8.430 8.301 0.129 RESID 685 (N): N 115.634 115.634 118.499 -2.865 RESID 685 (N): HA 4.359 4.359 4.539 -0.180 RESID 685 (N): C 177.065 177.065 178.158 -1.093 RESID 685 (N): CA 55.911 55.911 55.865 0.046 RESID 685 (N): CB 38.506 38.506 38.885 -0.379 RESID 685 (N): H 7.647 7.647 8.030 -0.383 RESID 686 (L): N 120.594 120.594 121.889 -1.295 RESID 686 (L): HA 4.229 4.229 4.133 0.096 RESID 686 (L): C 179.502 179.502 178.563 0.939 RESID 686 (L): CA 57.980 57.980 58.272 -0.292 RESID 686 (L): CB 43.103 43.103 42.415 0.688 RESID 686 (L): H 8.093 8.093 8.623 -0.530 RESID 687 (L): N 115.149 115.149 117.628 -2.479 RESID 687 (L): HA 4.082 4.082 4.203 -0.121 RESID 687 (L): C 178.910 178.910 178.827 0.083 RESID 687 (L): CA 56.917 56.917 56.951 -0.034 RESID 687 (L): CB 42.898 42.898 41.749 1.149 RESID 687 (L): H 8.386 8.386 8.078 0.308 RESID 688 (K): N 118.086 118.086 118.212 -0.126 RESID 688 (K): HA 3.738 3.738 3.955 -0.217 RESID 688 (K): C 177.312 177.312 178.573 -1.261 RESID 688 (K): CA 60.509 60.509 59.236 1.274 RESID 688 (K): CB 32.090 32.090 32.211 -0.120 RESID 688 (K): H 7.752 7.752 7.601 0.151 RESID 689 (S): N 111.134 111.134 112.190 -1.056 RESID 689 (S): HA 4.460 4.460 4.271 0.189 RESID 689 (S): C 174.501 174.501 175.032 -0.531 RESID 689 (S): CA 58.559 58.559 59.563 -1.004 RESID 689 (S): CB 63.528 63.528 63.541 -0.014 RESID 689 (S): H 7.629 7.629 7.693 -0.064 RESID 690 (H): N 120.218 120.218 119.917 0.301 RESID 690 (H): HA 4.656 4.656 4.486 0.170 RESID 690 (H): C 173.855 173.855 174.577 -0.722 RESID 690 (H): CA 56.219 56.219 56.855 -0.636 RESID 690 (H): CB 31.924 31.924 30.522 1.402 RESID 690 (H): H 7.701 7.701 7.247 0.454 RESID 691 (A): N 120.317 120.317 123.871 -3.554 RESID 691 (A): HA 4.331 4.331 4.340 -0.009 RESID 691 (A): C 179.494 179.494 177.585 1.909 RESID 691 (A): CA 51.850 51.850 52.189 -0.339 RESID 691 (A): CB 20.045 20.045 19.630 0.415 RESID 691 (A): H 8.453 8.453 8.666 -0.213 RESID 692 (S): N 117.274 117.274 113.774 3.500 RESID 692 (S): HA 4.089 4.089 4.662 -0.573 RESID 692 (S): C 175.336 175.336 174.565 0.771 RESID 692 (S): CA 60.531 60.531 59.008 1.523 RESID 692 (S): CB 63.308 63.308 62.825 0.483 RESID 692 (S): H 8.997 8.997 8.450 0.547 RESID 693 (G): N 113.573 113.573 108.428 5.145 RESID 693 (G): C 174.808 174.808 173.010 1.798 RESID 693 (G): CA 44.859 44.859 45.527 -0.668 RESID 693 (G): H 9.926 9.926 7.408 2.518 RESID 694 (T): N 121.076 121.076 119.300 1.776 RESID 694 (T): HA 5.962 5.962 5.749 0.213 RESID 694 (T): C 173.297 173.297 173.210 0.087 RESID 694 (T): CA 63.612 63.612 61.898 1.714 RESID 694 (T): CB 68.317 68.317 70.901 -2.584 RESID 694 (T): H 8.291 8.291 7.613 0.678 RESID 695 (Y): N 123.616 123.616 123.631 -0.015 RESID 695 (Y): HA 6.041 6.041 5.811 0.230 RESID 695 (Y): C 171.831 171.831 173.093 -1.262 RESID 695 (Y): CA 55.305 55.305 54.923 0.382 RESID 695 (Y): CB 44.359 44.359 41.866 2.493 RESID 695 (Y): H 8.805 8.805 9.138 -0.333 RESID 696 (L): N 115.449 115.449 114.897 0.552 RESID 696 (L): HA 5.159 5.159 5.313 -0.154 RESID 696 (L): C 174.331 174.331 174.612 -0.281 RESID 696 (L): CA 53.857 53.857 54.636 -0.779 RESID 696 (L): CB 46.893 46.893 46.107 0.786 RESID 696 (L): H 9.105 9.105 8.836 0.269 RESID 697 (I): N 121.911 121.911 119.106 2.805 RESID 697 (I): HA 5.419 5.419 4.904 0.515 RESID 697 (I): C 173.476 173.476 174.283 -0.807 RESID 697 (I): CA 59.925 59.925 60.165 -0.240 RESID 697 (I): CB 38.929 38.929 40.880 -1.951 RESID 697 (I): H 9.313 9.313 8.133 1.180 RESID 698 (R): N 122.878 122.878 123.159 -0.281 RESID 698 (R): HA 5.292 5.292 5.604 -0.312 RESID 698 (R): C 174.308 174.308 174.858 -0.550 RESID 698 (R): CA 51.744 51.744 53.157 -1.413 RESID 698 (R): CB 33.517 33.517 34.380 -0.863 RESID 698 (R): H 9.185 9.185 9.196 -0.011 RESID 699 (E): N 122.405 122.405 122.176 0.229 RESID 699 (E): HA 4.897 4.897 4.471 0.426 RESID 699 (E): C 176.242 176.242 174.664 1.578 RESID 699 (E): CA 55.526 55.526 55.340 0.186 RESID 699 (E): CB 32.133 32.133 32.406 -0.273 RESID 699 (E): H 8.634 8.634 8.675 -0.041 RESID 700 (R): N 125.045 125.045 122.799 2.246 RESID 700 (R): HA 4.694 4.694 4.666 0.028 RESID 700 (R): CB 31.573 31.573 32.869 -1.296 RESID 700 (R): H 8.639 8.639 8.444 0.195 RESID 701 (P): HA 4.414 4.414 4.245 0.169 RESID 701 (P): CA 63.411 63.411 63.519 -0.108 RESID 701 (P): CB 30.498 30.498 31.045 -0.547 RESID 702 (A): N 122.925 122.925 127.357 -4.432 RESID 702 (A): HA 4.322 4.322 4.474 -0.152 RESID 702 (A): C 176.610 176.610 176.164 0.446 RESID 702 (A): CA 51.802 51.802 51.968 -0.166 RESID 702 (A): CB 20.391 20.391 20.933 -0.542 RESID 702 (A): H 7.888 7.888 7.876 0.012 RESID 703 (E): N 118.799 118.799 120.456 -1.657 RESID 703 (E): HA 4.237 4.237 4.386 -0.149 RESID 703 (E): C 176.717 176.717 177.566 -0.849 RESID 703 (E): CA 56.901 56.901 57.084 -0.183 RESID 703 (E): CB 30.086 30.086 29.860 0.226 RESID 703 (E): H 7.947 7.947 8.942 -0.995 RESID 704 (A): N 120.631 120.631 122.519 -1.888 RESID 704 (A): HA 4.415 4.415 4.248 0.167 RESID 704 (A): C 178.411 178.411 177.007 1.404 RESID 704 (A): CA 54.208 54.208 53.654 0.554 RESID 704 (A): CB 19.243 19.243 19.053 0.190 RESID 704 (A): H 8.643 8.643 7.868 0.775 RESID 705 (E): N 119.341 119.341 117.626 1.715 RESID 705 (E): HA 4.856 4.856 4.846 0.010 RESID 705 (E): C 176.013 176.013 176.268 -0.255 RESID 705 (E): CA 54.858 54.858 55.853 -0.995 RESID 705 (E): CB 26.834 26.834 29.540 -2.706 RESID 705 (E): H 7.635 7.635 8.141 -0.506 RESID 706 (R): N 120.355 120.355 121.697 -1.342 RESID 706 (R): HA 3.965 3.965 4.232 -0.267 RESID 706 (R): C 175.117 175.117 176.039 -0.922 RESID 706 (R): CA 58.155 58.155 57.110 1.045 RESID 706 (R): CB 31.691 31.691 31.611 0.080 RESID 706 (R): H 7.971 7.971 8.669 -0.698 RESID 707 (F): N 112.251 112.251 114.172 -1.921 RESID 707 (F): HA 5.905 5.905 4.598 1.307 RESID 707 (F): C 173.875 173.875 173.287 0.588 RESID 707 (F): CA 54.809 54.809 57.190 -2.381 RESID 707 (F): CB 43.075 43.075 43.600 -0.525 RESID 707 (F): H 7.857 7.857 7.442 0.415 RESID 708 (A): N 118.730 118.730 122.529 -3.799 RESID 708 (A): HA 5.454 5.454 5.092 0.362 RESID 708 (A): C 176.479 176.479 175.600 0.879 RESID 708 (A): CA 50.842 50.842 51.016 -0.174 RESID 708 (A): CB 21.718 21.718 21.072 0.646 RESID 708 (A): H 9.205 9.205 9.073 0.132 RESID 709 (I): N 120.037 120.037 125.425 -5.388 RESID 709 (I): HA 4.746 4.746 4.844 -0.098 RESID 709 (I): C 175.120 175.120 175.488 -0.368 RESID 709 (I): CA 60.723 60.723 60.556 0.167 RESID 709 (I): CB 40.300 40.300 39.523 0.777 RESID 709 (I): H 9.262 9.262 8.725 0.537 RESID 710 (S): N 125.087 125.087 120.943 4.144 RESID 710 (S): HA 5.468 5.468 5.347 0.121 RESID 710 (S): C 172.060 172.060 172.757 -0.697 RESID 710 (S): CA 57.761 57.761 57.306 0.455 RESID 710 (S): CB 65.210 65.210 65.915 -0.705 RESID 710 (S): H 9.205 9.205 9.125 0.080 RESID 711 (I): N 121.753 121.753 123.388 -1.635 RESID 711 (I): HA 5.195 5.195 5.003 0.192 RESID 711 (I): C 173.070 173.070 173.154 -0.084 RESID 711 (I): CA 57.755 57.755 59.585 -1.830 RESID 711 (I): CB 43.357 43.357 42.942 0.415 RESID 711 (I): H 8.989 8.989 8.413 0.576 RESID 712 (K): N 128.758 128.758 128.453 0.305 RESID 712 (K): HA 4.787 4.787 4.623 0.164 RESID 712 (K): C 174.899 174.899 174.969 -0.070 RESID 712 (K): CA 54.367 54.367 55.055 -0.688 RESID 712 (K): CB 33.358 33.358 32.554 0.804 RESID 712 (K): H 8.894 8.894 8.440 0.454 RESID 713 (F): N 130.369 130.369 127.355 3.014 RESID 713 (F): HA 4.947 4.947 4.837 0.110 RESID 713 (F): C 174.238 174.238 174.408 -0.170 RESID 713 (F): CA 58.165 58.165 56.933 1.232 RESID 713 (F): CB 41.804 41.804 42.778 -0.974 RESID 713 (F): H 9.464 9.464 8.384 1.080 RESID 714 (N): N 125.719 125.719 126.189 -0.470 RESID 714 (N): HA 3.941 3.941 4.144 -0.203 RESID 714 (N): C 174.003 174.003 174.467 -0.464 RESID 714 (N): CA 55.230 55.230 53.908 1.321 RESID 714 (N): CB 36.140 36.140 37.418 -1.278 RESID 714 (N): H 8.411 8.411 8.670 -0.259 RESID 715 (D): N 117.904 117.904 115.687 2.217 RESID 715 (D): HA 4.621 4.621 4.358 0.263 RESID 715 (D): C 174.858 174.858 174.667 0.191 RESID 715 (D): CA 55.182 55.182 55.952 -0.770 RESID 715 (D): CB 40.886 40.886 40.215 0.671 RESID 715 (D): H 8.542 8.542 8.253 0.289 RESID 716 (E): N 118.707 118.707 117.698 1.009 RESID 716 (E): HA 4.710 4.710 4.615 0.095 RESID 716 (E): C 173.755 173.755 175.329 -1.574 RESID 716 (E): CA 55.047 55.047 55.272 -0.225 RESID 716 (E): CB 34.286 34.286 33.116 1.170 RESID 716 (E): H 7.889 7.889 7.665 0.224 RESID 717 (V): N 120.720 120.720 127.102 -6.382 RESID 717 (V): HA 4.430 4.430 4.137 0.293 RESID 717 (V): C 175.071 175.071 175.805 -0.734 RESID 717 (V): CA 62.139 62.139 62.861 -0.722 RESID 717 (V): CB 32.071 32.071 31.340 0.731 RESID 717 (V): H 8.536 8.536 8.703 -0.167 RESID 718 (K): N 126.403 126.403 126.993 -0.590 RESID 718 (K): HA 4.555 4.555 4.612 -0.057 RESID 718 (K): C 174.578 174.578 175.011 -0.433 RESID 718 (K): CA 53.117 53.117 54.736 -1.619 RESID 718 (K): CB 34.906 34.906 34.327 0.579 RESID 718 (K): H 8.879 8.879 7.855 1.024 RESID 719 (H): N 118.939 118.939 118.255 0.684 RESID 719 (H): HA 5.510 5.510 5.442 0.068 RESID 719 (H): C 174.482 174.482 174.981 -0.499 RESID 719 (H): CA 55.418 55.418 55.063 0.355 RESID 719 (H): CB 35.249 35.249 33.010 2.239 RESID 719 (H): H 8.846 8.846 8.413 0.433 RESID 720 (I): N 124.690 124.690 124.182 0.508 RESID 720 (I): HA 4.508 4.508 4.362 0.146 RESID 720 (I): C 176.221 176.221 174.986 1.235 RESID 720 (I): CA 60.283 60.283 60.188 0.095 RESID 720 (I): CB 43.022 43.022 38.905 4.117 RESID 720 (I): H 9.704 9.704 9.238 0.466 RESID 721 (K): N 126.432 126.432 127.865 -1.433 RESID 721 (K): HA 4.135 4.135 4.558 -0.423 RESID 721 (K): C 174.783 174.783 176.100 -1.317 RESID 721 (K): CA 58.478 58.478 56.481 1.997 RESID 721 (K): CB 33.853 33.853 32.966 0.887 RESID 721 (K): H 9.100 9.100 8.668 0.432 RESID 722 (V): N 123.306 123.306 123.012 0.294 RESID 722 (V): HA 4.258 4.258 4.292 -0.034 RESID 722 (V): C 174.284 174.284 174.478 -0.194 RESID 722 (V): CA 61.293 61.293 61.055 0.238 RESID 722 (V): CB 32.546 32.546 32.226 0.320 RESID 722 (V): H 8.441 8.441 8.906 -0.465 RESID 723 (V): N 126.508 126.508 128.312 -1.804 RESID 723 (V): HA 4.282 4.282 4.525 -0.243 RESID 723 (V): C 174.127 174.127 175.239 -1.112 RESID 723 (V): CA 61.600 61.600 60.641 0.959 RESID 723 (V): CB 33.717 33.717 31.214 2.503 RESID 723 (V): H 8.462 8.462 8.040 0.422 RESID 724 (E): N 126.016 126.016 129.630 -3.614 RESID 724 (E): HA 5.226 5.226 4.902 0.324 RESID 724 (E): C 175.409 175.409 175.312 0.097 RESID 724 (E): CA 54.751 54.751 55.312 -0.562 RESID 724 (E): CB 32.457 32.457 31.012 1.445 RESID 724 (E): H 8.619 8.619 8.090 0.529 RESID 725 (K): N 125.813 125.813 125.155 0.658 RESID 725 (K): HA 4.497 4.497 4.516 -0.019 RESID 725 (K): C 175.635 175.635 175.417 0.218 RESID 725 (K): CA 56.423 56.423 55.342 1.081 RESID 725 (K): CB 35.298 35.298 35.514 -0.216 RESID 725 (K): H 8.740 8.740 8.107 0.633 RESID 726 (D): N 126.958 126.958 121.713 5.245 RESID 726 (D): HA 4.231 4.231 4.330 -0.099 RESID 726 (D): C 174.341 174.341 174.948 -0.607 RESID 726 (D): CA 56.253 56.253 55.610 0.643 RESID 726 (D): CB 39.499 39.499 39.290 0.209 RESID 726 (D): H 9.499 9.499 8.841 0.658 RESID 727 (N): N 110.214 110.214 113.278 -3.064 RESID 727 (N): HA 4.265 4.265 4.109 0.156 RESID 727 (N): C 173.779 173.779 173.265 0.514 RESID 727 (N): CA 54.689 54.689 54.195 0.494 RESID 727 (N): CB 37.488 37.488 37.535 -0.047 RESID 727 (N): H 8.348 8.348 8.503 -0.155 RESID 728 (W): N 119.007 119.007 114.508 4.499 RESID 728 (W): HA 5.390 5.390 5.004 0.386 RESID 728 (W): C 174.779 174.779 174.986 -0.207 RESID 728 (W): CA 56.826 56.826 55.372 1.454 RESID 728 (W): CB 33.555 33.555 32.328 1.227 RESID 728 (W): H 8.063 8.063 7.472 0.591 RESID 729 (I): N 122.016 122.016 120.777 1.239 RESID 729 (I): HA 5.600 5.600 4.604 0.996 RESID 729 (I): C 175.184 175.184 173.957 1.227 RESID 729 (I): CA 58.854 58.854 59.984 -1.130 RESID 729 (I): CB 41.596 41.596 40.595 1.001 RESID 729 (I): H 9.378 9.378 9.248 0.130 RESID 730 (H): N 121.306 121.306 123.171 -1.865 RESID 730 (H): HA 5.218 5.218 5.240 -0.022 RESID 730 (H): C 173.714 173.714 174.332 -0.618 RESID 730 (H): CA 56.642 56.642 55.796 0.846 RESID 730 (H): CB 32.505 32.505 31.872 0.633 RESID 730 (H): H 9.048 9.048 8.164 0.884 RESID 731 (I): N 112.643 112.643 116.958 -4.315 RESID 731 (I): HA 4.937 4.937 4.439 0.498 RESID 731 (I): C 175.442 175.442 175.378 0.064 RESID 731 (I): CA 62.678 62.678 62.139 0.539 RESID 731 (I): CB 39.406 39.406 38.958 0.448 RESID 731 (I): H 9.499 9.499 8.867 0.632 RESID 732 (T): N 115.752 115.752 113.416 2.336 RESID 732 (T): HA 4.812 4.812 4.562 0.250 RESID 732 (T): C 173.575 173.575 173.937 -0.362 RESID 732 (T): CA 58.650 58.650 60.206 -1.556 RESID 732 (T): CB 70.177 70.177 71.374 -1.197 RESID 732 (T): H 8.364 8.364 7.798 0.566 RESID 733 (E): N 124.910 124.910 120.968 3.942 RESID 733 (E): HA 2.973 2.973 4.260 -1.287 RESID 733 (E): C 175.609 175.609 175.883 -0.274 RESID 733 (E): CA 58.662 58.662 56.706 1.956 RESID 733 (E): CB 28.963 28.963 29.691 -0.728 RESID 733 (E): H 8.754 8.754 8.761 -0.007 RESID 734 (A): N 117.847 117.847 121.813 -3.966 RESID 734 (A): HA 3.940 3.940 4.280 -0.340 RESID 734 (A): C 177.033 177.033 177.284 -0.251 RESID 734 (A): CA 53.174 53.174 52.956 0.218 RESID 734 (A): CB 19.493 19.493 19.845 -0.352 RESID 734 (A): H 7.538 7.538 8.299 -0.761 RESID 735 (K): N 119.518 119.518 116.880 2.638 RESID 735 (K): HA 4.111 4.111 4.247 -0.136 RESID 735 (K): C 171.953 171.953 174.010 -2.057 RESID 735 (K): CA 54.699 54.699 55.685 -0.986 RESID 735 (K): CB 33.285 33.285 35.172 -1.887 RESID 735 (K): H 7.326 7.326 7.891 -0.565 RESID 736 (K): N 123.200 123.200 120.346 2.854 RESID 736 (K): HA 4.731 4.731 4.430 0.301 RESID 736 (K): C 175.123 175.123 175.535 -0.412 RESID 736 (K): CA 55.110 55.110 54.897 0.213 RESID 736 (K): CB 34.970 34.970 33.245 1.725 RESID 736 (K): H 7.893 7.893 7.948 -0.055 RESID 737 (F): N 117.916 117.916 118.769 -0.853 RESID 737 (F): HA 4.994 4.994 4.562 0.432 RESID 737 (F): C 175.595 175.595 175.447 0.148 RESID 737 (F): CA 56.941 56.941 57.400 -0.459 RESID 737 (F): CB 43.413 43.413 42.788 0.625 RESID 737 (F): H 9.121 9.121 8.629 0.492 RESID 738 (D): N 119.341 119.341 120.794 -1.453 RESID 738 (D): HA 4.749 4.749 4.909 -0.160 RESID 738 (D): C 176.035 176.035 175.585 0.450 RESID 738 (D): CA 55.712 55.712 56.035 -0.323 RESID 738 (D): CB 41.709 41.709 42.027 -0.318 RESID 738 (D): H 9.377 9.377 9.142 0.235 RESID 739 (S): N 108.518 108.518 108.458 0.060 RESID 739 (S): HA 4.694 4.694 4.645 0.049 RESID 739 (S): C 173.791 173.791 174.214 -0.423 RESID 739 (S): CA 57.049 57.049 57.316 -0.268 RESID 739 (S): CB 66.839 66.839 65.845 0.994 RESID 739 (S): H 7.447 7.447 7.490 -0.043 RESID 740 (L): N 122.626 122.626 123.675 -1.049 RESID 740 (L): HA 3.811 3.811 4.193 -0.382 RESID 740 (L): C 177.172 177.172 178.029 -0.857 RESID 740 (L): CA 57.469 57.469 58.517 -1.048 RESID 740 (L): CB 40.819 40.819 42.252 -1.433 RESID 740 (L): H 8.969 8.969 8.846 0.123 RESID 741 (L): N 116.575 116.575 119.307 -2.732 RESID 741 (L): HA 3.837 3.837 3.932 -0.095 RESID 741 (L): C 177.492 177.492 178.003 -0.511 RESID 741 (L): CA 58.264 58.264 58.467 -0.203 RESID 741 (L): CB 41.929 41.929 41.987 -0.058 RESID 741 (L): H 7.770 7.770 8.202 -0.432 RESID 742 (E): N 116.865 116.865 119.410 -2.545 RESID 742 (E): HA 3.918 3.918 4.007 -0.089 RESID 742 (E): C 178.252 178.252 178.847 -0.595 RESID 742 (E): CA 59.391 59.391 59.718 -0.327 RESID 742 (E): CB 30.459 30.459 29.610 0.849 RESID 742 (E): H 7.585 7.585 7.882 -0.297 RESID 743 (L): N 122.164 122.164 120.769 1.395 RESID 743 (L): HA 2.028 2.028 2.503 -0.475 RESID 743 (L): C 177.335 177.335 178.365 -1.030 RESID 743 (L): CA 58.771 58.771 57.657 1.114 RESID 743 (L): CB 41.827 41.827 41.596 0.231 RESID 743 (L): H 7.109 7.109 7.391 -0.282 RESID 744 (V): N 119.760 119.760 119.232 0.528 RESID 744 (V): HA 2.853 2.853 3.330 -0.477 RESID 744 (V): C 177.675 177.675 178.035 -0.360 RESID 744 (V): CA 67.113 67.113 67.275 -0.162 RESID 744 (V): CB 31.111 31.111 31.250 -0.139 RESID 744 (V): H 8.113 8.113 8.295 -0.182 RESID 745 (E): N 116.227 116.227 118.775 -2.548 RESID 745 (E): HA 3.762 3.762 3.808 -0.046 RESID 745 (E): C 179.530 179.530 178.962 0.568 RESID 745 (E): CA 59.438 59.438 59.525 -0.087 RESID 745 (E): CB 29.152 29.152 29.463 -0.311 RESID 745 (E): H 8.182 8.182 8.237 -0.055 RESID 746 (Y): N 120.102 120.102 120.855 -0.753 RESID 746 (Y): HA 4.147 4.147 4.005 0.142 RESID 746 (Y): C 179.970 179.970 178.106 1.864 RESID 746 (Y): CA 62.730 62.730 62.010 0.721 RESID 746 (Y): CB 38.888 38.888 38.664 0.224 RESID 746 (Y): H 7.795 7.795 8.324 -0.529 RESID 747 (Y): N 118.508 118.508 116.886 1.622 RESID 747 (Y): HA 5.101 5.101 4.352 0.749 RESID 747 (Y): C 175.885 175.885 178.345 -2.460 RESID 747 (Y): CA 61.177 61.177 61.040 0.137 RESID 747 (Y): CB 37.043 37.043 37.934 -0.891 RESID 747 (Y): H 7.798 7.798 8.248 -0.450 RESID 748 (Q): N 118.741 118.741 117.799 0.942 RESID 748 (Q): HA 4.420 4.420 3.839 0.581 RESID 748 (Q): C 177.767 177.767 176.640 1.127 RESID 748 (Q): CA 57.871 57.871 58.721 -0.850 RESID 748 (Q): CB 28.673 28.673 28.504 0.169 RESID 748 (Q): H 7.925 7.925 8.113 -0.188 RESID 749 (C): N 111.312 111.312 113.994 -2.682 RESID 749 (C): HA 4.641 4.641 4.310 0.331 RESID 749 (C): C 173.010 173.010 175.034 -2.024 RESID 749 (C): CA 57.535 57.535 59.304 -1.769 RESID 749 (C): CB 29.179 29.179 29.930 -0.751 RESID 749 (C): H 7.178 7.178 7.204 -0.026 RESID 750 (H): N 120.386 120.386 119.118 1.268 RESID 750 (H): HA 4.368 4.368 4.482 -0.114 RESID 750 (H): C 171.815 171.815 174.365 -2.550 RESID 750 (H): CA 55.168 55.168 55.297 -0.129 RESID 750 (H): CB 29.306 29.306 30.883 -1.577 RESID 750 (H): H 7.540 7.540 7.353 0.187 RESID 751 (S): N 113.259 113.259 115.635 -2.376 RESID 751 (S): HA 3.812 3.812 4.282 -0.470 RESID 751 (S): C 176.644 176.644 176.039 0.605 RESID 751 (S): CA 58.040 58.040 57.773 0.267 RESID 751 (S): CB 62.954 62.954 63.934 -0.980 RESID 751 (S): H 8.397 8.397 8.638 -0.241 RESID 752 (L): N 127.166 127.166 126.877 0.289 RESID 752 (L): HA 4.140 4.140 4.362 -0.222 RESID 752 (L): C 177.462 177.462 178.099 -0.637 RESID 752 (L): CA 58.300 58.300 56.758 1.542 RESID 752 (L): CB 42.332 42.332 41.696 0.637 RESID 752 (L): H 8.580 8.580 8.347 0.233 RESID 753 (K): N 122.119 122.119 119.114 3.005 RESID 753 (K): HA 4.440 4.440 4.407 0.033 RESID 753 (K): C 176.253 176.253 178.660 -2.407 RESID 753 (K): CA 57.229 57.229 58.803 -1.574 RESID 753 (K): CB 32.344 32.344 31.717 0.627 RESID 753 (K): H 8.322 8.322 7.519 0.803 RESID 754 (E): N 115.310 115.310 119.650 -4.340 RESID 754 (E): HA 4.137 4.137 4.108 0.029 RESID 754 (E): C 176.704 176.704 178.123 -1.419 RESID 754 (E): CA 58.489 58.489 58.732 -0.243 RESID 754 (E): CB 29.677 29.677 29.437 0.240 RESID 754 (E): H 7.197 7.197 7.991 -0.794 RESID 755 (S): N 113.390 113.390 114.448 -1.058 RESID 755 (S): HA 4.583 4.583 4.260 0.323 RESID 755 (S): C 171.185 171.185 174.091 -2.906 RESID 755 (S): CA 59.569 59.569 60.489 -0.919 RESID 755 (S): CB 66.435 66.435 64.509 1.926 RESID 755 (S): H 7.857 7.857 7.722 0.135 RESID 756 (F): N 121.328 121.328 120.660 0.668 RESID 756 (F): HA 4.765 4.765 4.747 0.018 RESID 756 (F): C 175.774 175.774 176.021 -0.247 RESID 756 (F): CA 56.871 56.871 56.801 0.070 RESID 756 (F): CB 39.711 39.711 39.873 -0.162 RESID 756 (F): H 8.409 8.409 8.434 -0.025 RESID 757 (K): N 121.656 121.656 124.440 -2.784 RESID 757 (K): HA 4.113 4.113 4.075 0.038 RESID 757 (K): C 177.188 177.188 177.466 -0.278 RESID 757 (K): CA 59.736 59.736 58.608 1.129 RESID 757 (K): CB 32.356 32.356 32.066 0.290 RESID 757 (K): H 8.602 8.602 8.964 -0.362 RESID 758 (Q): N 115.783 115.783 116.027 -0.244 RESID 758 (Q): HA 4.383 4.383 4.295 0.088 RESID 758 (Q): C 175.849 175.849 175.871 -0.022 RESID 758 (Q): CA 55.832 55.832 57.151 -1.319 RESID 758 (Q): CB 28.317 28.317 29.108 -0.791 RESID 758 (Q): H 9.139 9.139 8.315 0.824 RESID 759 (L): N 124.876 124.876 121.598 3.278 RESID 759 (L): HA 3.692 3.692 4.349 -0.657 RESID 759 (L): C 173.219 173.219 174.887 -1.668 RESID 759 (L): CA 52.448 52.448 54.799 -2.351 RESID 759 (L): CB 41.988 41.988 42.760 -0.772 RESID 759 (L): H 7.924 7.924 7.536 0.388 RESID 760 (D): N 119.263 119.263 120.456 -1.193 RESID 760 (D): HA 4.567 4.567 4.771 -0.204 RESID 760 (D): C 173.570 173.570 174.533 -0.963 RESID 760 (D): CA 51.875 51.875 53.537 -1.662 RESID 760 (D): CB 39.029 39.029 42.090 -3.061 RESID 760 (D): H 6.564 6.564 7.799 -1.235 RESID 761 (T): N 117.311 117.311 112.880 4.431 RESID 761 (T): HA 4.701 4.701 4.453 0.248 RESID 761 (T): C 172.169 172.169 172.610 -0.441 RESID 761 (T): CA 60.491 60.491 59.883 0.608 RESID 761 (T): CB 69.358 69.358 70.823 -1.465 RESID 761 (T): H 7.699 7.699 7.253 0.446 RESID 762 (T): N 114.211 114.211 113.646 0.565 RESID 762 (T): HA 4.603 4.603 4.495 0.108 RESID 762 (T): C 175.647 175.647 173.992 1.655 RESID 762 (T): CA 60.899 60.899 59.939 0.960 RESID 762 (T): CB 70.981 70.981 71.632 -0.650 RESID 762 (T): H 7.300 7.300 8.099 -0.799 RESID 763 (L): N 117.640 117.640 122.375 -4.735 RESID 763 (L): HA 3.523 3.523 3.732 -0.209 RESID 763 (L): C 174.500 174.500 176.351 -1.851 RESID 763 (L): CA 54.155 54.155 55.246 -1.091 RESID 763 (L): CB 35.747 35.747 39.387 -3.640 RESID 763 (L): H 8.113 8.113 8.478 -0.365 RESID 764 (K): N 127.345 127.345 122.905 4.440 RESID 764 (K): HA 4.011 4.011 4.163 -0.152 RESID 764 (K): C 176.781 176.781 176.626 0.155 RESID 764 (K): CA 59.888 59.888 57.190 2.698 RESID 764 (K): CB 35.223 35.223 33.856 1.367 RESID 764 (K): H 7.181 7.181 8.010 -0.829 RESID 765 (Y): N 115.756 115.756 117.628 -1.872 RESID 765 (Y): HA 5.521 5.521 4.913 0.608 RESID 765 (Y): C 172.106 172.106 172.595 -0.489 RESID 765 (Y): CA 52.621 52.621 55.627 -3.006 RESID 765 (Y): CB 40.518 40.518 39.225 1.293 RESID 765 (Y): H 7.877 7.877 8.183 -0.306 RESID 766 (P): HA 3.673 3.673 4.459 -0.786 RESID 766 (P): C 180.696 180.696 176.317 4.379 RESID 766 (P): CA 62.611 62.611 61.840 0.771 RESID 767 (Y): N 122.570 122.570 114.271 8.299 RESID 767 (Y): HA 3.817 3.817 4.031 -0.214 RESID 767 (Y): C 174.769 174.769 176.704 -1.935 RESID 767 (Y): CA 61.183 61.183 59.588 1.595 RESID 767 (Y): CB 37.467 37.467 38.028 -0.561 RESID 767 (Y): H 8.341 8.341 8.206 0.135 RESID 768 (K): N 118.398 118.398 118.565 -0.167 RESID 768 (K): HA 3.942 3.942 4.114 -0.172 RESID 768 (K): C 176.453 176.453 176.322 0.131 RESID 768 (K): CA 56.901 56.901 56.623 0.278 RESID 768 (K): CB 32.581 32.581 32.672 -0.091 RESID 768 (K): H 6.790 6.790 7.337 -0.547 RESID 769 (S): N 114.260 114.260 115.538 -1.278 RESID 769 (S): HA 4.384 4.384 4.255 0.129 RESID 769 (S): C 174.124 174.124 173.142 0.982 RESID 769 (S): CA 58.802 58.802 58.736 0.066 RESID 769 (S): CB 64.206 64.206 63.251 0.955 RESID 769 (S): H 7.769 7.769 7.938 -0.169 RESID 770 (R): N 122.485 122.485 123.501 -1.016 RESID 770 (R): HA 4.378 4.378 4.598 -0.220 RESID 770 (R): C 175.139 175.139 175.749 -0.610 RESID 770 (R): CA 55.628 55.628 55.533 0.095 RESID 770 (R): CB 30.935 30.935 32.293 -1.358 RESID 770 (R): H 8.109 8.109 8.297 -0.188 N HA C CA CB H RESID 661 (P): ----- -0.042 ----- ----- ----- ----- RESID 662 (P): ----- -0.041 0.500 0.412 -0.405 ----- RESID 663 (S): -0.821 0.006 0.153 0.276 0.028 0.139 RESID 664 (R): 3.208 -0.033 0.503 -0.311 0.570 -0.098 RESID 665 (E): -0.897 -0.020 0.208 -0.261 0.932 0.058 RESID 666 (I): -1.914 -0.516 -0.937 0.522 -0.912 -0.078 RESID 667 (D): -3.055 -0.082 0.588 -0.863 0.976 -0.702 RESID 668 (Y): 2.375 -0.006 -1.009 -0.591 -1.481 0.472 RESID 669 (T): -1.306 0.420 -0.170 0.454 0.869 0.128 RESID 670 (A): -1.693 0.088 0.262 -0.711 0.509 0.190 RESID 671 (Y): 0.655 0.130 2.005 0.750 -0.553 0.391 RESID 672 (P): ----- 0.220 -3.638 -0.171 -1.012 ----- RESID 673 (W): -4.119 0.298 0.163 -2.545 3.751 -1.180 RESID 674 (F): 2.003 0.720 1.028 1.302 0.433 0.805 RESID 675 (A): 0.692 0.047 1.376 -0.053 1.669 1.240 RESID 676 (G): ----- ----- -0.295 1.884 ----- ----- RESID 677 (N): 4.941 0.447 0.548 -1.391 -1.659 0.045 RESID 678 (M): 0.122 -0.579 0.972 1.831 -1.676 -1.146 RESID 679 (E): 1.652 -0.266 1.948 -0.128 0.266 0.005 RESID 680 (R): 4.114 -0.667 -0.623 1.861 0.282 0.549 RESID 681 (Q): -1.181 0.072 -0.083 0.072 -0.237 0.386 RESID 682 (Q): -1.311 0.032 -0.291 -0.391 -0.138 -0.776 RESID 683 (T): 0.964 -0.257 -0.970 0.851 -0.054 0.107 RESID 684 (D): 1.172 -0.208 -0.009 0.975 -0.688 0.129 RESID 685 (N): -2.865 -0.180 -1.093 0.046 -0.379 -0.383 RESID 686 (L): -1.295 0.096 0.939 -0.292 0.688 -0.530 RESID 687 (L): -2.479 -0.121 0.083 -0.034 1.149 0.308 RESID 688 (K): -0.126 -0.217 -1.261 1.274 -0.120 0.151 RESID 689 (S): -1.056 0.189 -0.531 -1.004 -0.014 -0.064 RESID 690 (H): 0.301 0.170 -0.722 -0.636 1.402 0.454 RESID 691 (A): -3.554 -0.009 1.909 -0.339 0.415 -0.213 RESID 692 (S): 3.500 -0.573 0.771 1.523 0.483 0.547 RESID 693 (G): 5.145 ----- 1.798 -0.668 ----- 2.518 RESID 694 (T): 1.776 0.213 0.087 1.714 -2.584 0.678 RESID 695 (Y): -0.015 0.230 -1.262 0.382 2.493 -0.333 RESID 696 (L): 0.552 -0.154 -0.281 -0.779 0.786 0.269 RESID 697 (I): 2.805 0.515 -0.807 -0.240 -1.951 1.180 RESID 698 (R): -0.281 -0.312 -0.550 -1.413 -0.863 -0.011 RESID 699 (E): 0.229 0.426 1.578 0.186 -0.273 -0.041 RESID 700 (R): 2.246 0.028 ----- ----- -1.296 0.195 RESID 701 (P): ----- 0.169 ----- -0.108 -0.547 ----- RESID 702 (A): -4.432 -0.152 0.446 -0.166 -0.542 0.012 RESID 703 (E): -1.657 -0.149 -0.849 -0.183 0.226 -0.995 RESID 704 (A): -1.888 0.167 1.404 0.554 0.190 0.775 RESID 705 (E): 1.715 0.010 -0.255 -0.995 -2.706 -0.506 RESID 706 (R): -1.342 -0.267 -0.922 1.045 0.080 -0.698 RESID 707 (F): -1.921 1.307 0.588 -2.381 -0.525 0.415 RESID 708 (A): -3.799 0.362 0.879 -0.174 0.646 0.132 RESID 709 (I): -5.388 -0.098 -0.368 0.167 0.777 0.537 RESID 710 (S): 4.144 0.121 -0.697 0.455 -0.705 0.080 RESID 711 (I): -1.635 0.192 -0.084 -1.830 0.415 0.576 RESID 712 (K): 0.305 0.164 -0.070 -0.688 0.804 0.454 RESID 713 (F): 3.014 0.110 -0.170 1.232 -0.974 1.080 RESID 714 (N): -0.470 -0.203 -0.464 1.321 -1.278 -0.259 RESID 715 (D): 2.217 0.263 0.191 -0.770 0.671 0.289 RESID 716 (E): 1.009 0.095 -1.574 -0.225 1.170 0.224 RESID 717 (V): -6.382 0.293 -0.734 -0.722 0.731 -0.167 RESID 718 (K): -0.590 -0.057 -0.433 -1.619 0.579 1.024 RESID 719 (H): 0.684 0.068 -0.499 0.355 2.239 0.433 RESID 720 (I): 0.508 0.146 1.235 0.095 4.117 0.466 RESID 721 (K): -1.433 -0.423 -1.317 1.997 0.887 0.432 RESID 722 (V): 0.294 -0.034 -0.194 0.238 0.320 -0.465 RESID 723 (V): -1.804 -0.243 -1.112 0.959 2.503 0.422 RESID 724 (E): -3.614 0.324 0.097 -0.562 1.445 0.529 RESID 725 (K): 0.658 -0.019 0.218 1.081 -0.216 0.633 RESID 726 (D): 5.245 -0.099 -0.607 0.643 0.209 0.658 RESID 727 (N): -3.064 0.156 0.514 0.494 -0.047 -0.155 RESID 728 (W): 4.499 0.386 -0.207 1.454 1.227 0.591 RESID 729 (I): 1.239 0.996 1.227 -1.130 1.001 0.130 RESID 730 (H): -1.865 -0.022 -0.618 0.846 0.633 0.884 RESID 731 (I): -4.315 0.498 0.064 0.539 0.448 0.632 RESID 732 (T): 2.336 0.250 -0.362 -1.556 -1.197 0.566 RESID 733 (E): 3.942 -1.287 -0.274 1.956 -0.728 -0.007 RESID 734 (A): -3.966 -0.340 -0.251 0.218 -0.352 -0.761 RESID 735 (K): 2.638 -0.136 -2.057 -0.986 -1.887 -0.565 RESID 736 (K): 2.854 0.301 -0.412 0.213 1.725 -0.055 RESID 737 (F): -0.853 0.432 0.148 -0.459 0.625 0.492 RESID 738 (D): -1.453 -0.160 0.450 -0.323 -0.318 0.235 RESID 739 (S): 0.060 0.049 -0.423 -0.268 0.994 -0.043 RESID 740 (L): -1.049 -0.382 -0.857 -1.048 -1.433 0.123 RESID 741 (L): -2.732 -0.095 -0.511 -0.203 -0.058 -0.432 RESID 742 (E): -2.545 -0.089 -0.595 -0.327 0.849 -0.297 RESID 743 (L): 1.395 -0.475 -1.030 1.114 0.231 -0.282 RESID 744 (V): 0.528 -0.477 -0.360 -0.162 -0.139 -0.182 RESID 745 (E): -2.548 -0.046 0.568 -0.087 -0.311 -0.055 RESID 746 (Y): -0.753 0.142 1.864 0.721 0.224 -0.529 RESID 747 (Y): 1.622 0.749 -2.460 0.137 -0.891 -0.450 RESID 748 (Q): 0.942 0.581 1.127 -0.850 0.169 -0.188 RESID 749 (C): -2.682 0.331 -2.024 -1.769 -0.751 -0.026 RESID 750 (H): 1.268 -0.114 -2.550 -0.129 -1.577 0.187 RESID 751 (S): -2.376 -0.470 0.605 0.267 -0.980 -0.241 RESID 752 (L): 0.289 -0.222 -0.637 1.542 0.637 0.233 RESID 753 (K): 3.005 0.033 -2.407 -1.574 0.627 0.803 RESID 754 (E): -4.340 0.029 -1.419 -0.243 0.240 -0.794 RESID 755 (S): -1.058 0.323 -2.906 -0.919 1.926 0.135 RESID 756 (F): 0.668 0.018 -0.247 0.070 -0.162 -0.025 RESID 757 (K): -2.784 0.038 -0.278 1.129 0.290 -0.362 RESID 758 (Q): -0.244 0.088 -0.022 -1.319 -0.791 0.824 RESID 759 (L): 3.278 -0.657 -1.668 -2.351 -0.772 0.388 RESID 760 (D): -1.193 -0.204 -0.963 -1.662 -3.061 -1.235 RESID 761 (T): 4.431 0.248 -0.441 0.608 -1.465 0.446 RESID 762 (T): 0.565 0.108 1.655 0.960 -0.650 -0.799 RESID 763 (L): -4.735 -0.209 -1.851 -1.091 -3.640 -0.365 RESID 764 (K): 4.440 -0.152 0.155 2.698 1.367 -0.829 RESID 765 (Y): -1.872 0.608 -0.489 -3.006 1.293 -0.306 RESID 766 (P): ----- -0.786 4.379 0.771 ----- ----- RESID 767 (Y): 8.299 -0.214 -1.935 1.595 -0.561 0.135 RESID 768 (K): -0.167 -0.172 0.131 0.278 -0.091 -0.547 RESID 769 (S): -1.278 0.129 0.982 0.066 0.955 -0.169 RESID 770 (R): -1.016 -0.220 -0.610 0.095 -1.358 -0.188 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 105 Average Difference: 0.038 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 113 Average Difference: -0.006 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 108 Average Difference: 0.184 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 109 Average Difference: 0.027 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 107 Average Difference: -0.043 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 105 Average Difference: -0.081 +/- 0.570 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.755 0.810 RESID 660 (R): HA 4.630 4.630 4.627 0.003 RESID 660 (R): C 173.529 173.529 174.596 -1.067 RESID 660 (R): CA 53.869 53.869 56.858 -2.989 RESID 660 (R): CB 30.428 30.428 29.858 0.570 RESID 660 (R): H 8.295 8.295 8.604 -0.309 RESID 661 (P): HA 4.672 4.672 4.493 0.179 RESID 662 (P): HA 4.412 4.412 4.439 -0.027 RESID 662 (P): C 177.096 177.096 177.490 -0.394 RESID 662 (P): CA 63.296 63.296 62.848 0.448 RESID 662 (P): CB 32.022 32.022 32.330 -0.308 RESID 663 (S): N 116.025 116.025 116.061 -0.036 RESID 663 (S): HA 4.374 4.374 4.503 -0.129 RESID 663 (S): C 174.815 174.815 173.836 0.979 RESID 663 (S): CA 58.797 58.797 58.346 0.451 RESID 663 (S): CB 64.024 64.024 61.591 2.433 RESID 663 (S): H 8.406 8.406 8.528 -0.122 RESID 664 (R): N 122.062 122.062 121.047 1.015 RESID 664 (R): HA 4.379 4.379 4.538 -0.159 RESID 664 (R): C 175.958 175.958 175.087 0.871 RESID 664 (R): CA 56.136 56.136 55.666 0.470 RESID 664 (R): CB 30.712 30.712 30.290 0.422 RESID 664 (R): H 8.371 8.371 7.644 0.727 RESID 665 (E): N 122.160 122.160 122.917 -0.757 RESID 665 (E): HA 4.313 4.313 4.396 -0.083 RESID 665 (E): C 175.842 175.842 175.653 0.189 RESID 665 (E): CA 56.410 56.410 55.788 0.623 RESID 665 (E): CB 29.972 29.972 29.611 0.361 RESID 665 (E): H 8.352 8.352 8.592 -0.240 RESID 666 (I): N 123.828 123.828 126.218 -2.390 RESID 666 (I): HA 3.840 3.840 3.993 -0.153 RESID 666 (I): C 174.373 174.373 175.986 -1.613 RESID 666 (I): CA 60.927 60.927 61.376 -0.449 RESID 666 (I): CB 39.541 39.541 38.566 0.975 RESID 666 (I): H 7.938 7.938 7.828 0.110 RESID 667 (D): N 124.338 124.338 128.365 -4.027 RESID 667 (D): HA 4.619 4.619 4.753 -0.134 RESID 667 (D): C 177.006 177.006 176.204 0.802 RESID 667 (D): CA 52.052 52.052 53.210 -1.158 RESID 667 (D): CB 40.364 40.364 40.070 0.294 RESID 667 (D): H 8.111 8.111 8.667 -0.556 RESID 668 (Y): N 125.199 125.199 122.406 2.793 RESID 668 (Y): HA 4.188 4.188 4.167 0.021 RESID 668 (Y): C 175.947 175.947 177.032 -1.085 RESID 668 (Y): CA 60.683 60.683 61.001 -0.318 RESID 668 (Y): CB 36.236 36.236 37.897 -1.661 RESID 668 (Y): H 8.495 8.495 8.004 0.491 RESID 669 (T): N 108.617 108.617 110.271 -1.654 RESID 669 (T): HA 4.148 4.148 3.474 0.674 RESID 669 (T): C 175.184 175.184 175.104 0.080 RESID 669 (T): CA 65.022 65.022 64.424 0.598 RESID 669 (T): CB 69.280 69.280 68.067 1.213 RESID 669 (T): H 8.011 8.011 7.834 0.177 RESID 670 (A): N 121.275 121.275 123.817 -2.542 RESID 670 (A): HA 4.076 4.076 4.051 0.025 RESID 670 (A): C 177.815 177.815 177.718 0.097 RESID 670 (A): CA 52.556 52.556 52.997 -0.441 RESID 670 (A): CB 18.874 18.874 18.628 0.246 RESID 670 (A): H 7.411 7.411 7.158 0.253 RESID 671 (Y): N 117.883 117.883 118.161 -0.278 RESID 671 (Y): HA 4.301 4.301 4.206 0.095 RESID 671 (Y): C 176.698 176.698 174.657 2.041 RESID 671 (Y): CA 56.986 56.986 56.652 0.334 RESID 671 (Y): CB 36.815 36.815 36.850 -0.035 RESID 671 (Y): H 7.538 7.538 7.311 0.227 RESID 672 (P): HA 4.356 4.356 4.117 0.239 RESID 672 (P): C 173.452 173.452 176.358 -2.906 RESID 672 (P): CA 64.323 64.323 64.768 -0.445 RESID 672 (P): CB 31.223 31.223 31.912 -0.689 RESID 673 (W): N 110.044 110.044 112.138 -2.094 RESID 673 (W): HA 4.792 4.792 4.913 -0.121 RESID 673 (W): C 175.577 175.577 174.670 0.907 RESID 673 (W): CA 53.157 53.157 54.612 -1.455 RESID 673 (W): CB 32.373 32.373 28.329 4.044 RESID 673 (W): H 6.229 6.229 7.070 -0.841 RESID 674 (F): N 123.205 123.205 122.695 0.510 RESID 674 (F): HA 5.171 5.171 4.874 0.297 RESID 674 (F): C 174.832 174.832 173.239 1.593 RESID 674 (F): CA 59.872 59.872 56.869 3.003 RESID 674 (F): CB 40.208 40.208 42.002 -1.794 RESID 674 (F): H 7.625 7.625 8.074 -0.449 RESID 675 (A): N 130.669 130.669 129.692 0.977 RESID 675 (A): HA 4.948 4.948 4.991 -0.043 RESID 675 (A): C 177.266 177.266 176.242 1.024 RESID 675 (A): CA 51.268 51.268 50.770 0.498 RESID 675 (A): CB 22.428 22.428 20.375 2.053 RESID 675 (A): H 9.097 9.097 8.938 0.159 RESID 676 (G): C 174.230 174.230 174.297 -0.067 RESID 676 (G): CA 46.930 46.930 45.122 1.808 RESID 677 (N): N 124.910 124.910 120.974 3.936 RESID 677 (N): HA 4.894 4.894 4.432 0.462 RESID 677 (N): C 174.597 174.597 173.928 0.669 RESID 677 (N): CA 52.942 52.942 54.133 -1.191 RESID 677 (N): CB 36.959 36.959 38.212 -1.253 RESID 677 (N): H 8.682 8.682 8.517 0.165 RESID 678 (M): N 122.347 122.347 122.989 -0.642 RESID 678 (M): HA 4.115 4.115 4.645 -0.530 RESID 678 (M): C 175.451 175.451 173.943 1.508 RESID 678 (M): CA 56.675 56.675 53.902 2.773 RESID 678 (M): CB 35.208 35.208 37.013 -1.805 RESID 678 (M): H 7.006 7.006 8.538 -1.532 RESID 679 (E): N 124.989 124.989 120.434 4.555 RESID 679 (E): HA 4.291 4.291 4.664 -0.373 RESID 679 (E): C 178.232 178.232 176.871 1.361 RESID 679 (E): CA 56.127 56.127 55.113 1.014 RESID 679 (E): CB 30.932 30.932 31.536 -0.604 RESID 679 (E): H 8.761 8.761 8.546 0.215 RESID 680 (R): N 125.521 125.521 122.458 3.063 RESID 680 (R): HA 3.336 3.336 4.065 -0.729 RESID 680 (R): C 177.707 177.707 178.116 -0.409 RESID 680 (R): CA 61.044 61.044 60.472 0.572 RESID 680 (R): CB 30.057 30.057 30.016 0.041 RESID 680 (R): H 9.406 9.406 8.854 0.552 RESID 681 (Q): N 117.320 117.320 118.067 -0.747 RESID 681 (Q): HA 4.065 4.065 4.041 0.024 RESID 681 (Q): C 178.317 178.317 178.098 0.219 RESID 681 (Q): CA 59.751 59.751 58.904 0.847 RESID 681 (Q): CB 27.784 27.784 27.496 0.288 RESID 681 (Q): H 9.048 9.048 8.679 0.369 RESID 682 (Q): N 117.909 117.909 119.974 -2.065 RESID 682 (Q): HA 4.121 4.121 4.201 -0.080 RESID 682 (Q): C 178.190 178.190 178.527 -0.337 RESID 682 (Q): CA 58.743 58.743 58.814 -0.071 RESID 682 (Q): CB 28.315 28.315 28.352 -0.037 RESID 682 (Q): H 7.182 7.182 8.306 -1.124 RESID 683 (T): N 117.007 117.007 117.384 -0.377 RESID 683 (T): HA 3.681 3.681 3.936 -0.255 RESID 683 (T): C 175.786 175.786 176.492 -0.706 RESID 683 (T): CA 67.702 67.702 67.819 -0.117 RESID 683 (T): CB 68.000 68.000 68.450 -0.450 RESID 683 (T): H 7.903 7.903 8.185 -0.282 RESID 684 (D): N 122.824 122.824 120.810 2.014 RESID 684 (D): HA 4.280 4.280 4.393 -0.113 RESID 684 (D): C 178.269 178.269 178.343 -0.074 RESID 684 (D): CA 58.136 58.136 57.690 0.447 RESID 684 (D): CB 40.178 40.178 40.975 -0.797 RESID 684 (D): H 8.430 8.430 8.512 -0.082 RESID 685 (N): N 115.634 115.634 118.658 -3.024 RESID 685 (N): HA 4.359 4.359 4.530 -0.171 RESID 685 (N): C 177.065 177.065 178.171 -1.106 RESID 685 (N): CA 55.911 55.911 55.422 0.489 RESID 685 (N): CB 38.506 38.506 38.505 0.001 RESID 685 (N): H 7.647 7.647 7.958 -0.311 RESID 686 (L): N 120.594 120.594 121.749 -1.155 RESID 686 (L): HA 4.229 4.229 4.045 0.184 RESID 686 (L): C 179.502 179.502 178.557 0.945 RESID 686 (L): CA 57.980 57.980 58.390 -0.410 RESID 686 (L): CB 43.103 43.103 42.325 0.777 RESID 686 (L): H 8.093 8.093 8.567 -0.474 RESID 687 (L): N 115.149 115.149 116.147 -0.998 RESID 687 (L): HA 4.082 4.082 4.275 -0.193 RESID 687 (L): C 178.910 178.910 178.450 0.460 RESID 687 (L): CA 56.917 56.917 56.584 0.333 RESID 687 (L): CB 42.898 42.898 41.814 1.084 RESID 687 (L): H 8.386 8.386 8.113 0.273 RESID 688 (K): N 118.086 118.086 117.419 0.667 RESID 688 (K): HA 3.738 3.738 4.068 -0.330 RESID 688 (K): C 177.312 177.312 177.855 -0.543 RESID 688 (K): CA 60.509 60.509 58.619 1.890 RESID 688 (K): CB 32.090 32.090 32.385 -0.295 RESID 688 (K): H 7.752 7.752 7.709 0.043 RESID 689 (S): N 111.134 111.134 112.331 -1.197 RESID 689 (S): HA 4.460 4.460 4.364 0.096 RESID 689 (S): C 174.501 174.501 174.899 -0.398 RESID 689 (S): CA 58.559 58.559 59.054 -0.495 RESID 689 (S): CB 63.528 63.528 63.569 -0.041 RESID 689 (S): H 7.629 7.629 7.657 -0.028 RESID 690 (H): N 120.218 120.218 121.277 -1.059 RESID 690 (H): HA 4.656 4.656 4.507 0.149 RESID 690 (H): C 173.855 173.855 174.493 -0.638 RESID 690 (H): CA 56.219 56.219 56.559 -0.340 RESID 690 (H): CB 31.924 31.924 30.605 1.319 RESID 690 (H): H 7.701 7.701 7.253 0.448 RESID 691 (A): N 120.317 120.317 123.020 -2.703 RESID 691 (A): HA 4.331 4.331 4.556 -0.225 RESID 691 (A): C 179.494 179.494 176.922 2.572 RESID 691 (A): CA 51.850 51.850 51.383 0.467 RESID 691 (A): CB 20.045 20.045 20.776 -0.731 RESID 691 (A): H 8.453 8.453 8.644 -0.191 RESID 692 (S): N 117.274 117.274 115.383 1.891 RESID 692 (S): HA 4.089 4.089 4.252 -0.163 RESID 692 (S): C 175.336 175.336 175.389 -0.053 RESID 692 (S): CA 60.531 60.531 60.065 0.466 RESID 692 (S): CB 63.308 63.308 63.301 0.007 RESID 692 (S): H 8.997 8.997 8.610 0.387 RESID 693 (G): N 113.573 113.573 114.544 -0.971 RESID 693 (G): C 174.808 174.808 174.444 0.364 RESID 693 (G): CA 44.859 44.859 45.024 -0.165 RESID 693 (G): H 9.926 9.926 9.079 0.847 RESID 694 (T): N 121.076 121.076 121.595 -0.519 RESID 694 (T): HA 5.962 5.962 5.008 0.954 RESID 694 (T): C 173.297 173.297 173.766 -0.469 RESID 694 (T): CA 63.612 63.612 65.089 -1.477 RESID 694 (T): CB 68.317 68.317 68.916 -0.599 RESID 694 (T): H 8.291 8.291 7.606 0.685 RESID 695 (Y): N 123.616 123.616 124.187 -0.571 RESID 695 (Y): HA 6.041 6.041 5.453 0.588 RESID 695 (Y): C 171.831 171.831 173.187 -1.356 RESID 695 (Y): CA 55.305 55.305 55.069 0.236 RESID 695 (Y): CB 44.359 44.359 41.769 2.590 RESID 695 (Y): H 8.805 8.805 8.911 -0.106 RESID 696 (L): N 115.449 115.449 115.521 -0.072 RESID 696 (L): HA 5.159 5.159 5.306 -0.147 RESID 696 (L): C 174.331 174.331 174.599 -0.268 RESID 696 (L): CA 53.857 53.857 54.725 -0.868 RESID 696 (L): CB 46.893 46.893 45.974 0.919 RESID 696 (L): H 9.105 9.105 8.488 0.617 RESID 697 (I): N 121.911 121.911 119.397 2.514 RESID 697 (I): HA 5.419 5.419 4.436 0.983 RESID 697 (I): C 173.476 173.476 174.801 -1.325 RESID 697 (I): CA 59.925 59.925 60.063 -0.138 RESID 697 (I): CB 38.929 38.929 40.113 -1.184 RESID 697 (I): H 9.313 9.313 8.034 1.279 RESID 698 (R): N 122.878 122.878 123.138 -0.260 RESID 698 (R): HA 5.292 5.292 5.317 -0.025 RESID 698 (R): C 174.308 174.308 174.728 -0.420 RESID 698 (R): CA 51.744 51.744 53.561 -1.817 RESID 698 (R): CB 33.517 33.517 34.220 -0.703 RESID 698 (R): H 9.185 9.185 9.162 0.023 RESID 699 (E): N 122.405 122.405 121.380 1.025 RESID 699 (E): HA 4.897 4.897 4.839 0.058 RESID 699 (E): C 176.242 176.242 174.952 1.290 RESID 699 (E): CA 55.526 55.526 55.479 0.047 RESID 699 (E): CB 32.133 32.133 32.463 -0.330 RESID 699 (E): H 8.634 8.634 8.920 -0.286 RESID 700 (R): N 125.045 125.045 125.312 -0.267 RESID 700 (R): HA 4.694 4.694 4.766 -0.072 RESID 700 (R): CB 31.573 31.573 31.079 0.494 RESID 700 (R): H 8.639 8.639 8.542 0.097 RESID 701 (P): HA 4.414 4.414 4.415 -0.001 RESID 701 (P): CA 63.411 63.411 63.165 0.246 RESID 701 (P): CB 30.498 30.498 31.836 -1.338 RESID 702 (A): N 122.925 122.925 126.199 -3.274 RESID 702 (A): HA 4.322 4.322 4.509 -0.187 RESID 702 (A): C 176.610 176.610 176.845 -0.235 RESID 702 (A): CA 51.802 51.802 51.058 0.744 RESID 702 (A): CB 20.391 20.391 21.334 -0.943 RESID 702 (A): H 7.888 7.888 7.926 -0.038 RESID 703 (E): N 118.799 118.799 119.736 -0.937 RESID 703 (E): HA 4.237 4.237 4.298 -0.061 RESID 703 (E): C 176.717 176.717 177.610 -0.893 RESID 703 (E): CA 56.901 56.901 57.868 -0.967 RESID 703 (E): CB 30.086 30.086 30.057 0.029 RESID 703 (E): H 7.947 7.947 8.956 -1.009 RESID 704 (A): N 120.631 120.631 121.069 -0.438 RESID 704 (A): HA 4.415 4.415 4.362 0.053 RESID 704 (A): C 178.411 178.411 176.402 2.009 RESID 704 (A): CA 54.208 54.208 52.775 1.433 RESID 704 (A): CB 19.243 19.243 19.593 -0.350 RESID 704 (A): H 8.643 8.643 7.883 0.760 RESID 705 (E): N 119.341 119.341 117.888 1.453 RESID 705 (E): HA 4.856 4.856 4.728 0.128 RESID 705 (E): C 176.013 176.013 175.755 0.258 RESID 705 (E): CA 54.858 54.858 56.680 -1.822 RESID 705 (E): CB 26.834 26.834 30.021 -3.187 RESID 705 (E): H 7.635 7.635 8.072 -0.437 RESID 706 (R): N 120.355 120.355 121.163 -0.808 RESID 706 (R): HA 3.965 3.965 4.354 -0.389 RESID 706 (R): C 175.117 175.117 175.193 -0.076 RESID 706 (R): CA 58.155 58.155 56.935 1.220 RESID 706 (R): CB 31.691 31.691 32.895 -1.204 RESID 706 (R): H 7.971 7.971 8.669 -0.698 RESID 707 (F): N 112.251 112.251 114.804 -2.553 RESID 707 (F): HA 5.905 5.905 4.784 1.121 RESID 707 (F): C 173.875 173.875 173.518 0.357 RESID 707 (F): CA 54.809 54.809 56.801 -1.992 RESID 707 (F): CB 43.075 43.075 43.617 -0.542 RESID 707 (F): H 7.857 7.857 7.423 0.434 RESID 708 (A): N 118.730 118.730 122.349 -3.619 RESID 708 (A): HA 5.454 5.454 5.234 0.220 RESID 708 (A): C 176.479 176.479 175.526 0.953 RESID 708 (A): CA 50.842 50.842 51.260 -0.418 RESID 708 (A): CB 21.718 21.718 21.562 0.156 RESID 708 (A): H 9.205 9.205 9.154 0.051 RESID 709 (I): N 120.037 120.037 124.150 -4.113 RESID 709 (I): HA 4.746 4.746 4.463 0.283 RESID 709 (I): C 175.120 175.120 175.184 -0.064 RESID 709 (I): CA 60.723 60.723 60.903 -0.180 RESID 709 (I): CB 40.300 40.300 40.163 0.137 RESID 709 (I): H 9.262 9.262 9.128 0.134 RESID 710 (S): N 125.087 125.087 119.637 5.450 RESID 710 (S): HA 5.468 5.468 5.211 0.257 RESID 710 (S): C 172.060 172.060 172.546 -0.486 RESID 710 (S): CA 57.761 57.761 57.060 0.701 RESID 710 (S): CB 65.210 65.210 65.163 0.047 RESID 710 (S): H 9.205 9.205 8.971 0.234 RESID 711 (I): N 121.753 121.753 125.228 -3.475 RESID 711 (I): HA 5.195 5.195 4.836 0.359 RESID 711 (I): C 173.070 173.070 172.974 0.096 RESID 711 (I): CA 57.755 57.755 59.108 -1.353 RESID 711 (I): CB 43.357 43.357 43.013 0.344 RESID 711 (I): H 8.989 8.989 8.242 0.747 RESID 712 (K): N 128.758 128.758 127.355 1.403 RESID 712 (K): HA 4.787 4.787 5.263 -0.476 RESID 712 (K): C 174.899 174.899 174.816 0.083 RESID 712 (K): CA 54.367 54.367 54.719 -0.352 RESID 712 (K): CB 33.358 33.358 33.834 -0.476 RESID 712 (K): H 8.894 8.894 8.698 0.196 RESID 713 (F): N 130.369 130.369 127.042 3.327 RESID 713 (F): HA 4.947 4.947 5.284 -0.337 RESID 713 (F): C 174.238 174.238 174.584 -0.346 RESID 713 (F): CA 58.165 58.165 56.351 1.814 RESID 713 (F): CB 41.804 41.804 43.003 -1.199 RESID 713 (F): H 9.464 9.464 9.174 0.290 RESID 714 (N): N 125.719 125.719 126.275 -0.556 RESID 714 (N): HA 3.941 3.941 4.086 -0.145 RESID 714 (N): C 174.003 174.003 174.652 -0.649 RESID 714 (N): CA 55.230 55.230 53.867 1.363 RESID 714 (N): CB 36.140 36.140 37.178 -1.038 RESID 714 (N): H 8.411 8.411 8.578 -0.167 RESID 715 (D): N 117.904 117.904 114.920 2.984 RESID 715 (D): HA 4.621 4.621 4.334 0.287 RESID 715 (D): C 174.858 174.858 174.939 -0.081 RESID 715 (D): CA 55.182 55.182 56.047 -0.865 RESID 715 (D): CB 40.886 40.886 40.575 0.311 RESID 715 (D): H 8.542 8.542 8.656 -0.114 RESID 716 (E): N 118.707 118.707 116.716 1.991 RESID 716 (E): HA 4.710 4.710 4.669 0.041 RESID 716 (E): C 173.755 173.755 174.625 -0.870 RESID 716 (E): CA 55.047 55.047 55.146 -0.099 RESID 716 (E): CB 34.286 34.286 34.480 -0.194 RESID 716 (E): H 7.889 7.889 7.708 0.181 RESID 717 (V): N 120.720 120.720 123.024 -2.304 RESID 717 (V): HA 4.430 4.430 4.522 -0.092 RESID 717 (V): C 175.071 175.071 175.888 -0.817 RESID 717 (V): CA 62.139 62.139 61.684 0.455 RESID 717 (V): CB 32.071 32.071 32.344 -0.273 RESID 717 (V): H 8.536 8.536 8.541 -0.005 RESID 718 (K): N 126.403 126.403 127.525 -1.122 RESID 718 (K): HA 4.555 4.555 4.658 -0.103 RESID 718 (K): C 174.578 174.578 174.630 -0.052 RESID 718 (K): CA 53.117 53.117 53.845 -0.728 RESID 718 (K): CB 34.906 34.906 34.838 0.068 RESID 718 (K): H 8.879 8.879 8.186 0.693 RESID 719 (H): N 118.939 118.939 117.976 0.963 RESID 719 (H): HA 5.510 5.510 5.354 0.156 RESID 719 (H): C 174.482 174.482 175.060 -0.578 RESID 719 (H): CA 55.418 55.418 55.214 0.204 RESID 719 (H): CB 35.249 35.249 32.848 2.401 RESID 719 (H): H 8.846 8.846 8.396 0.450 RESID 720 (I): N 124.690 124.690 124.309 0.381 RESID 720 (I): HA 4.508 4.508 4.311 0.197 RESID 720 (I): C 176.221 176.221 174.531 1.690 RESID 720 (I): CA 60.283 60.283 60.581 -0.298 RESID 720 (I): CB 43.022 43.022 39.818 3.204 RESID 720 (I): H 9.704 9.704 9.214 0.490 RESID 721 (K): N 126.432 126.432 127.879 -1.447 RESID 721 (K): HA 4.135 4.135 4.757 -0.622 RESID 721 (K): C 174.783 174.783 175.675 -0.892 RESID 721 (K): CA 58.478 58.478 55.941 2.537 RESID 721 (K): CB 33.853 33.853 33.429 0.424 RESID 721 (K): H 9.100 9.100 8.554 0.546 RESID 722 (V): N 123.306 123.306 122.634 0.672 RESID 722 (V): HA 4.258 4.258 4.358 -0.100 RESID 722 (V): C 174.284 174.284 174.504 -0.220 RESID 722 (V): CA 61.293 61.293 61.499 -0.206 RESID 722 (V): CB 32.546 32.546 33.470 -0.924 RESID 722 (V): H 8.441 8.441 8.816 -0.375 RESID 723 (V): N 126.508 126.508 127.626 -1.118 RESID 723 (V): HA 4.282 4.282 4.488 -0.206 RESID 723 (V): C 174.127 174.127 174.852 -0.725 RESID 723 (V): CA 61.600 61.600 61.067 0.533 RESID 723 (V): CB 33.717 33.717 33.738 -0.021 RESID 723 (V): H 8.462 8.462 8.159 0.303 RESID 724 (E): N 126.016 126.016 128.197 -2.181 RESID 724 (E): HA 5.226 5.226 4.960 0.266 RESID 724 (E): C 175.409 175.409 175.162 0.247 RESID 724 (E): CA 54.751 54.751 55.301 -0.550 RESID 724 (E): CB 32.457 32.457 31.368 1.089 RESID 724 (E): H 8.619 8.619 8.006 0.613 RESID 725 (K): N 125.813 125.813 123.239 2.574 RESID 725 (K): HA 4.497 4.497 4.496 0.001 RESID 725 (K): C 175.635 175.635 175.392 0.243 RESID 725 (K): CA 56.423 56.423 55.565 0.858 RESID 725 (K): CB 35.298 35.298 35.432 -0.134 RESID 725 (K): H 8.740 8.740 8.011 0.729 RESID 726 (D): N 126.958 126.958 121.485 5.473 RESID 726 (D): HA 4.231 4.231 4.313 -0.082 RESID 726 (D): C 174.341 174.341 174.946 -0.605 RESID 726 (D): CA 56.253 56.253 55.473 0.780 RESID 726 (D): CB 39.499 39.499 39.685 -0.186 RESID 726 (D): H 9.499 9.499 8.794 0.705 RESID 727 (N): N 110.214 110.214 113.477 -3.263 RESID 727 (N): HA 4.265 4.265 4.070 0.195 RESID 727 (N): C 173.779 173.779 173.006 0.773 RESID 727 (N): CA 54.689 54.689 54.247 0.442 RESID 727 (N): CB 37.488 37.488 37.287 0.201 RESID 727 (N): H 8.348 8.348 8.470 -0.122 RESID 728 (W): N 119.007 119.007 115.012 3.995 RESID 728 (W): HA 5.390 5.390 4.890 0.500 RESID 728 (W): C 174.779 174.779 174.605 0.174 RESID 728 (W): CA 56.826 56.826 55.571 1.255 RESID 728 (W): CB 33.555 33.555 32.391 1.164 RESID 728 (W): H 8.063 8.063 7.337 0.726 RESID 729 (I): N 122.016 122.016 121.262 0.754 RESID 729 (I): HA 5.600 5.600 4.526 1.074 RESID 729 (I): C 175.184 175.184 173.832 1.352 RESID 729 (I): CA 58.854 58.854 60.030 -1.176 RESID 729 (I): CB 41.596 41.596 40.140 1.456 RESID 729 (I): H 9.378 9.378 9.230 0.148 RESID 730 (H): N 121.306 121.306 124.672 -3.366 RESID 730 (H): HA 5.218 5.218 4.996 0.222 RESID 730 (H): C 173.714 173.714 174.174 -0.460 RESID 730 (H): CA 56.642 56.642 55.365 1.277 RESID 730 (H): CB 32.505 32.505 31.636 0.869 RESID 730 (H): H 9.048 9.048 8.235 0.813 RESID 731 (I): N 112.643 112.643 116.232 -3.589 RESID 731 (I): HA 4.937 4.937 4.621 0.316 RESID 731 (I): C 175.442 175.442 175.840 -0.398 RESID 731 (I): CA 62.678 62.678 62.191 0.487 RESID 731 (I): CB 39.406 39.406 39.281 0.125 RESID 731 (I): H 9.499 9.499 8.655 0.844 RESID 732 (T): N 115.752 115.752 113.030 2.722 RESID 732 (T): HA 4.812 4.812 4.468 0.344 RESID 732 (T): C 173.575 173.575 174.116 -0.541 RESID 732 (T): CA 58.650 58.650 60.636 -1.986 RESID 732 (T): CB 70.177 70.177 71.555 -1.378 RESID 732 (T): H 8.364 8.364 7.593 0.771 RESID 733 (E): N 124.910 124.910 119.297 5.613 RESID 733 (E): HA 2.973 2.973 4.230 -1.257 RESID 733 (E): C 175.609 175.609 176.074 -0.465 RESID 733 (E): CA 58.662 58.662 56.186 2.476 RESID 733 (E): CB 28.963 28.963 29.338 -0.375 RESID 733 (E): H 8.754 8.754 8.693 0.061 RESID 734 (A): N 117.847 117.847 121.641 -3.794 RESID 734 (A): HA 3.940 3.940 4.417 -0.477 RESID 734 (A): C 177.033 177.033 177.486 -0.453 RESID 734 (A): CA 53.174 53.174 52.629 0.545 RESID 734 (A): CB 19.493 19.493 20.262 -0.769 RESID 734 (A): H 7.538 7.538 7.435 0.103 RESID 735 (K): N 119.518 119.518 119.818 -0.300 RESID 735 (K): HA 4.111 4.111 4.269 -0.158 RESID 735 (K): C 171.953 171.953 174.128 -2.175 RESID 735 (K): CA 54.699 54.699 55.226 -0.527 RESID 735 (K): CB 33.285 33.285 33.990 -0.705 RESID 735 (K): H 7.326 7.326 7.577 -0.251 RESID 736 (K): N 123.200 123.200 120.153 3.047 RESID 736 (K): HA 4.731 4.731 4.312 0.419 RESID 736 (K): C 175.123 175.123 174.888 0.235 RESID 736 (K): CA 55.110 55.110 54.776 0.334 RESID 736 (K): CB 34.970 34.970 34.328 0.642 RESID 736 (K): H 7.893 7.893 7.703 0.190 RESID 737 (F): N 117.916 117.916 118.310 -0.394 RESID 737 (F): HA 4.994 4.994 4.725 0.269 RESID 737 (F): C 175.595 175.595 174.188 1.407 RESID 737 (F): CA 56.941 56.941 56.856 0.085 RESID 737 (F): CB 43.413 43.413 43.844 -0.432 RESID 737 (F): H 9.121 9.121 8.159 0.962 RESID 738 (D): N 119.341 119.341 117.804 1.537 RESID 738 (D): HA 4.749 4.749 5.196 -0.447 RESID 738 (D): C 176.035 176.035 175.661 0.374 RESID 738 (D): CA 55.712 55.712 53.384 2.328 RESID 738 (D): CB 41.709 41.709 41.431 0.278 RESID 738 (D): H 9.377 9.377 9.029 0.348 RESID 739 (S): N 108.518 108.518 112.275 -3.757 RESID 739 (S): HA 4.694 4.694 4.670 0.024 RESID 739 (S): C 173.791 173.791 174.373 -0.582 RESID 739 (S): CA 57.049 57.049 57.790 -0.741 RESID 739 (S): CB 66.839 66.839 66.064 0.775 RESID 739 (S): H 7.447 7.447 7.624 -0.177 RESID 740 (L): N 122.626 122.626 123.612 -0.986 RESID 740 (L): HA 3.811 3.811 4.069 -0.258 RESID 740 (L): C 177.172 177.172 177.621 -0.449 RESID 740 (L): CA 57.469 57.469 57.952 -0.483 RESID 740 (L): CB 40.819 40.819 41.685 -0.867 RESID 740 (L): H 8.969 8.969 8.797 0.172 RESID 741 (L): N 116.575 116.575 118.757 -2.182 RESID 741 (L): HA 3.837 3.837 4.069 -0.232 RESID 741 (L): C 177.492 177.492 179.091 -1.599 RESID 741 (L): CA 58.264 58.264 58.241 0.023 RESID 741 (L): CB 41.929 41.929 40.785 1.144 RESID 741 (L): H 7.770 7.770 7.787 -0.017 RESID 742 (E): N 116.865 116.865 119.515 -2.650 RESID 742 (E): HA 3.918 3.918 3.976 -0.058 RESID 742 (E): C 178.252 178.252 178.898 -0.646 RESID 742 (E): CA 59.391 59.391 59.593 -0.202 RESID 742 (E): CB 30.459 30.459 29.136 1.323 RESID 742 (E): H 7.585 7.585 7.727 -0.142 RESID 743 (L): N 122.164 122.164 119.822 2.342 RESID 743 (L): HA 2.028 2.028 3.085 -1.057 RESID 743 (L): C 177.335 177.335 178.578 -1.243 RESID 743 (L): CA 58.771 58.771 57.644 1.127 RESID 743 (L): CB 41.827 41.827 42.026 -0.199 RESID 743 (L): H 7.109 7.109 7.119 -0.010 RESID 744 (V): N 119.760 119.760 119.210 0.550 RESID 744 (V): HA 2.853 2.853 3.453 -0.600 RESID 744 (V): C 177.675 177.675 178.188 -0.513 RESID 744 (V): CA 67.113 67.113 66.391 0.722 RESID 744 (V): CB 31.111 31.111 30.852 0.259 RESID 744 (V): H 8.113 8.113 8.271 -0.158 RESID 745 (E): N 116.227 116.227 118.991 -2.764 RESID 745 (E): HA 3.762 3.762 3.838 -0.076 RESID 745 (E): C 179.530 179.530 179.202 0.328 RESID 745 (E): CA 59.438 59.438 59.731 -0.293 RESID 745 (E): CB 29.152 29.152 29.468 -0.316 RESID 745 (E): H 8.182 8.182 8.423 -0.241 RESID 746 (Y): N 120.102 120.102 120.272 -0.170 RESID 746 (Y): HA 4.147 4.147 4.151 -0.004 RESID 746 (Y): C 179.970 179.970 178.214 1.756 RESID 746 (Y): CA 62.730 62.730 62.372 0.358 RESID 746 (Y): CB 38.888 38.888 38.564 0.324 RESID 746 (Y): H 7.795 7.795 7.819 -0.024 RESID 747 (Y): N 118.508 118.508 117.960 0.548 RESID 747 (Y): HA 5.101 5.101 4.563 0.538 RESID 747 (Y): C 175.885 175.885 178.428 -2.543 RESID 747 (Y): CA 61.177 61.177 61.056 0.121 RESID 747 (Y): CB 37.043 37.043 38.219 -1.177 RESID 747 (Y): H 7.798 7.798 8.137 -0.339 RESID 748 (Q): N 118.741 118.741 118.780 -0.039 RESID 748 (Q): HA 4.420 4.420 3.828 0.592 RESID 748 (Q): C 177.767 177.767 176.521 1.246 RESID 748 (Q): CA 57.871 57.871 58.624 -0.753 RESID 748 (Q): CB 28.673 28.673 28.591 0.082 RESID 748 (Q): H 7.925 7.925 8.221 -0.296 RESID 749 (C): N 111.312 111.312 114.242 -2.930 RESID 749 (C): HA 4.641 4.641 4.411 0.230 RESID 749 (C): C 173.010 173.010 175.243 -2.233 RESID 749 (C): CA 57.535 57.535 59.478 -1.943 RESID 749 (C): CB 29.179 29.179 29.698 -0.519 RESID 749 (C): H 7.178 7.178 7.340 -0.162 RESID 750 (H): N 120.386 120.386 118.911 1.475 RESID 750 (H): HA 4.368 4.368 4.580 -0.212 RESID 750 (H): C 171.815 171.815 174.511 -2.696 RESID 750 (H): CA 55.168 55.168 55.428 -0.260 RESID 750 (H): CB 29.306 29.306 30.683 -1.377 RESID 750 (H): H 7.540 7.540 7.953 -0.413 RESID 751 (S): N 113.259 113.259 117.312 -4.053 RESID 751 (S): HA 3.812 3.812 4.283 -0.471 RESID 751 (S): C 176.644 176.644 176.101 0.543 RESID 751 (S): CA 58.040 58.040 57.950 0.090 RESID 751 (S): CB 62.954 62.954 63.906 -0.952 RESID 751 (S): H 8.397 8.397 8.708 -0.311 RESID 752 (L): N 127.166 127.166 126.927 0.239 RESID 752 (L): HA 4.140 4.140 4.424 -0.284 RESID 752 (L): C 177.462 177.462 177.965 -0.503 RESID 752 (L): CA 58.300 58.300 57.115 1.185 RESID 752 (L): CB 42.332 42.332 41.687 0.645 RESID 752 (L): H 8.580 8.580 8.468 0.112 RESID 753 (K): N 122.119 122.119 119.023 3.096 RESID 753 (K): HA 4.440 4.440 4.453 -0.013 RESID 753 (K): C 176.253 176.253 179.002 -2.749 RESID 753 (K): CA 57.229 57.229 58.746 -1.517 RESID 753 (K): CB 32.344 32.344 31.622 0.722 RESID 753 (K): H 8.322 8.322 7.559 0.763 RESID 754 (E): N 115.310 115.310 118.825 -3.515 RESID 754 (E): HA 4.137 4.137 4.011 0.126 RESID 754 (E): C 176.704 176.704 178.043 -1.339 RESID 754 (E): CA 58.489 58.489 59.122 -0.633 RESID 754 (E): CB 29.677 29.677 29.428 0.249 RESID 754 (E): H 7.197 7.197 7.918 -0.721 RESID 755 (S): N 113.390 113.390 114.478 -1.088 RESID 755 (S): HA 4.583 4.583 4.341 0.242 RESID 755 (S): C 171.185 171.185 175.194 -4.009 RESID 755 (S): CA 59.569 59.569 59.689 -0.120 RESID 755 (S): CB 66.435 66.435 64.040 2.395 RESID 755 (S): H 7.857 7.857 7.848 0.009 RESID 756 (F): N 121.328 121.328 122.432 -1.104 RESID 756 (F): HA 4.765 4.765 4.725 0.040 RESID 756 (F): C 175.774 175.774 176.165 -0.391 RESID 756 (F): CA 56.871 56.871 56.450 0.421 RESID 756 (F): CB 39.711 39.711 38.233 1.478 RESID 756 (F): H 8.409 8.409 7.901 0.508 RESID 757 (K): N 121.656 121.656 125.484 -3.828 RESID 757 (K): HA 4.113 4.113 4.180 -0.067 RESID 757 (K): C 177.188 177.188 178.096 -0.908 RESID 757 (K): CA 59.736 59.736 59.022 0.714 RESID 757 (K): CB 32.356 32.356 32.104 0.252 RESID 757 (K): H 8.602 8.602 8.703 -0.101 RESID 758 (Q): N 115.783 115.783 116.640 -0.857 RESID 758 (Q): HA 4.383 4.383 4.235 0.148 RESID 758 (Q): C 175.849 175.849 176.413 -0.564 RESID 758 (Q): CA 55.832 55.832 57.533 -1.701 RESID 758 (Q): CB 28.317 28.317 29.061 -0.744 RESID 758 (Q): H 9.139 9.139 8.470 0.669 RESID 759 (L): N 124.876 124.876 118.979 5.897 RESID 759 (L): HA 3.692 3.692 4.638 -0.946 RESID 759 (L): C 173.219 173.219 175.739 -2.520 RESID 759 (L): CA 52.448 52.448 54.789 -2.341 RESID 759 (L): CB 41.988 41.988 43.906 -1.918 RESID 759 (L): H 7.924 7.924 7.686 0.238 RESID 760 (D): N 119.263 119.263 117.479 1.784 RESID 760 (D): HA 4.567 4.567 4.752 -0.185 RESID 760 (D): C 173.570 173.570 174.483 -0.913 RESID 760 (D): CA 51.875 51.875 53.690 -1.815 RESID 760 (D): CB 39.029 39.029 41.871 -2.842 RESID 760 (D): H 6.564 6.564 8.431 -1.867 RESID 761 (T): N 117.311 117.311 113.334 3.977 RESID 761 (T): HA 4.701 4.701 4.312 0.389 RESID 761 (T): C 172.169 172.169 172.369 -0.200 RESID 761 (T): CA 60.491 60.491 60.570 -0.079 RESID 761 (T): CB 69.358 69.358 69.704 -0.346 RESID 761 (T): H 7.699 7.699 7.564 0.135 RESID 762 (T): N 114.211 114.211 112.200 2.011 RESID 762 (T): HA 4.603 4.603 4.461 0.142 RESID 762 (T): C 175.647 175.647 173.467 2.180 RESID 762 (T): CA 60.899 60.899 59.853 1.046 RESID 762 (T): CB 70.981 70.981 71.695 -0.714 RESID 762 (T): H 7.300 7.300 7.991 -0.691 RESID 763 (L): N 117.640 117.640 121.867 -4.227 RESID 763 (L): HA 3.523 3.523 3.702 -0.179 RESID 763 (L): C 174.500 174.500 176.183 -1.683 RESID 763 (L): CA 54.155 54.155 54.909 -0.754 RESID 763 (L): CB 35.747 35.747 39.201 -3.454 RESID 763 (L): H 8.113 8.113 8.525 -0.412 RESID 764 (K): N 127.345 127.345 122.460 4.885 RESID 764 (K): HA 4.011 4.011 3.960 0.051 RESID 764 (K): C 176.781 176.781 176.601 0.180 RESID 764 (K): CA 59.888 59.888 57.483 2.405 RESID 764 (K): CB 35.223 35.223 33.437 1.786 RESID 764 (K): H 7.181 7.181 7.998 -0.817 RESID 765 (Y): N 115.756 115.756 116.794 -1.038 RESID 765 (Y): HA 5.521 5.521 4.966 0.555 RESID 765 (Y): C 172.106 172.106 172.766 -0.660 RESID 765 (Y): CA 52.621 52.621 55.125 -2.504 RESID 765 (Y): CB 40.518 40.518 38.978 1.540 RESID 765 (Y): H 7.877 7.877 7.697 0.180 RESID 766 (P): HA 3.673 3.673 4.107 -0.434 RESID 766 (P): C 180.696 180.696 177.041 3.655 RESID 766 (P): CA 62.611 62.611 61.794 0.818 RESID 767 (Y): N 122.570 122.570 115.468 7.102 RESID 767 (Y): HA 3.817 3.817 4.315 -0.498 RESID 767 (Y): C 174.769 174.769 177.240 -2.471 RESID 767 (Y): CA 61.183 61.183 59.520 1.663 RESID 767 (Y): CB 37.467 37.467 38.044 -0.577 RESID 767 (Y): H 8.341 8.341 8.197 0.144 RESID 768 (K): N 118.398 118.398 118.703 -0.305 RESID 768 (K): HA 3.942 3.942 3.926 0.016 RESID 768 (K): C 176.453 176.453 176.286 0.167 RESID 768 (K): CA 56.901 56.901 57.091 -0.190 RESID 768 (K): CB 32.581 32.581 32.157 0.424 RESID 768 (K): H 6.790 6.790 7.177 -0.387 RESID 769 (S): N 114.260 114.260 112.434 1.826 RESID 769 (S): HA 4.384 4.384 4.204 0.180 RESID 769 (S): C 174.124 174.124 173.694 0.430 RESID 769 (S): CA 58.802 58.802 57.966 0.836 RESID 769 (S): CB 64.206 64.206 63.427 0.779 RESID 769 (S): H 7.769 7.769 7.991 -0.222 RESID 770 (R): N 122.485 122.485 123.808 -1.323 RESID 770 (R): HA 4.378 4.378 4.172 0.206 RESID 770 (R): C 175.139 175.139 176.575 -1.436 RESID 770 (R): CA 55.628 55.628 56.599 -0.971 RESID 770 (R): CB 30.935 30.935 29.436 1.499 RESID 770 (R): H 8.109 8.109 8.588 -0.479 N HA C CA CB H RESID 661 (P): ----- 0.179 ----- ----- ----- ----- RESID 662 (P): ----- -0.027 -0.394 0.448 -0.308 ----- RESID 663 (S): -0.036 -0.129 0.979 0.451 2.433 -0.122 RESID 664 (R): 1.015 -0.159 0.871 0.470 0.422 0.727 RESID 665 (E): -0.757 -0.083 0.189 0.623 0.361 -0.240 RESID 666 (I): -2.390 -0.153 -1.613 -0.449 0.975 0.110 RESID 667 (D): -4.027 -0.134 0.802 -1.158 0.294 -0.556 RESID 668 (Y): 2.793 0.021 -1.085 -0.318 -1.661 0.491 RESID 669 (T): -1.654 0.674 0.080 0.598 1.213 0.177 RESID 670 (A): -2.542 0.025 0.097 -0.441 0.246 0.253 RESID 671 (Y): -0.278 0.095 2.041 0.334 -0.035 0.227 RESID 672 (P): ----- 0.239 -2.906 -0.445 -0.689 ----- RESID 673 (W): -2.094 -0.121 0.907 -1.455 4.044 -0.841 RESID 674 (F): 0.510 0.297 1.593 3.003 -1.794 -0.449 RESID 675 (A): 0.977 -0.043 1.024 0.498 2.053 0.159 RESID 676 (G): ----- ----- -0.067 1.808 ----- ----- RESID 677 (N): 3.936 0.462 0.669 -1.191 -1.253 0.165 RESID 678 (M): -0.642 -0.530 1.508 2.773 -1.805 -1.532 RESID 679 (E): 4.555 -0.373 1.361 1.014 -0.604 0.215 RESID 680 (R): 3.063 -0.729 -0.409 0.572 0.041 0.552 RESID 681 (Q): -0.747 0.024 0.219 0.847 0.288 0.369 RESID 682 (Q): -2.065 -0.080 -0.337 -0.071 -0.037 -1.124 RESID 683 (T): -0.377 -0.255 -0.706 -0.117 -0.450 -0.282 RESID 684 (D): 2.014 -0.113 -0.074 0.447 -0.797 -0.082 RESID 685 (N): -3.024 -0.171 -1.106 0.489 0.001 -0.311 RESID 686 (L): -1.155 0.184 0.945 -0.410 0.777 -0.474 RESID 687 (L): -0.998 -0.193 0.460 0.333 1.084 0.273 RESID 688 (K): 0.667 -0.330 -0.543 1.890 -0.295 0.043 RESID 689 (S): -1.197 0.096 -0.398 -0.495 -0.041 -0.028 RESID 690 (H): -1.059 0.149 -0.638 -0.340 1.319 0.448 RESID 691 (A): -2.703 -0.225 2.572 0.467 -0.731 -0.191 RESID 692 (S): 1.891 -0.163 -0.053 0.466 0.007 0.387 RESID 693 (G): -0.971 ----- 0.364 -0.165 ----- 0.847 RESID 694 (T): -0.519 0.954 -0.469 -1.477 -0.599 0.685 RESID 695 (Y): -0.571 0.588 -1.356 0.236 2.590 -0.106 RESID 696 (L): -0.072 -0.147 -0.268 -0.868 0.919 0.617 RESID 697 (I): 2.514 0.983 -1.325 -0.138 -1.184 1.279 RESID 698 (R): -0.260 -0.025 -0.420 -1.817 -0.703 0.023 RESID 699 (E): 1.025 0.058 1.290 0.047 -0.330 -0.286 RESID 700 (R): -0.267 -0.072 ----- ----- 0.494 0.097 RESID 701 (P): ----- -0.001 ----- 0.246 -1.338 ----- RESID 702 (A): -3.274 -0.187 -0.235 0.744 -0.943 -0.038 RESID 703 (E): -0.937 -0.061 -0.893 -0.967 0.029 -1.009 RESID 704 (A): -0.438 0.053 2.009 1.433 -0.350 0.760 RESID 705 (E): 1.453 0.128 0.258 -1.822 -3.187 -0.437 RESID 706 (R): -0.808 -0.389 -0.076 1.220 -1.204 -0.698 RESID 707 (F): -2.553 1.121 0.357 -1.992 -0.542 0.434 RESID 708 (A): -3.619 0.220 0.953 -0.418 0.156 0.051 RESID 709 (I): -4.113 0.283 -0.064 -0.180 0.137 0.134 RESID 710 (S): 5.450 0.257 -0.486 0.701 0.047 0.234 RESID 711 (I): -3.475 0.359 0.096 -1.353 0.344 0.747 RESID 712 (K): 1.403 -0.476 0.083 -0.352 -0.476 0.196 RESID 713 (F): 3.327 -0.337 -0.346 1.814 -1.199 0.290 RESID 714 (N): -0.556 -0.145 -0.649 1.363 -1.038 -0.167 RESID 715 (D): 2.984 0.287 -0.081 -0.865 0.311 -0.114 RESID 716 (E): 1.991 0.041 -0.870 -0.099 -0.194 0.181 RESID 717 (V): -2.304 -0.092 -0.817 0.455 -0.273 -0.005 RESID 718 (K): -1.122 -0.103 -0.052 -0.728 0.068 0.693 RESID 719 (H): 0.963 0.156 -0.578 0.204 2.401 0.450 RESID 720 (I): 0.381 0.197 1.690 -0.298 3.204 0.490 RESID 721 (K): -1.447 -0.622 -0.892 2.537 0.424 0.546 RESID 722 (V): 0.672 -0.100 -0.220 -0.206 -0.924 -0.375 RESID 723 (V): -1.118 -0.206 -0.725 0.533 -0.021 0.303 RESID 724 (E): -2.181 0.266 0.247 -0.550 1.089 0.613 RESID 725 (K): 2.574 0.001 0.243 0.858 -0.134 0.729 RESID 726 (D): 5.473 -0.082 -0.605 0.780 -0.186 0.705 RESID 727 (N): -3.263 0.195 0.773 0.442 0.201 -0.122 RESID 728 (W): 3.995 0.500 0.174 1.255 1.164 0.726 RESID 729 (I): 0.754 1.074 1.352 -1.176 1.456 0.148 RESID 730 (H): -3.366 0.222 -0.460 1.277 0.869 0.813 RESID 731 (I): -3.589 0.316 -0.398 0.487 0.125 0.844 RESID 732 (T): 2.722 0.344 -0.541 -1.986 -1.378 0.771 RESID 733 (E): 5.613 -1.257 -0.465 2.476 -0.375 0.061 RESID 734 (A): -3.794 -0.477 -0.453 0.545 -0.769 0.103 RESID 735 (K): -0.300 -0.158 -2.175 -0.527 -0.705 -0.251 RESID 736 (K): 3.047 0.419 0.235 0.334 0.642 0.190 RESID 737 (F): -0.394 0.269 1.407 0.085 -0.432 0.962 RESID 738 (D): 1.537 -0.447 0.374 2.328 0.278 0.348 RESID 739 (S): -3.757 0.024 -0.582 -0.741 0.775 -0.177 RESID 740 (L): -0.986 -0.258 -0.449 -0.483 -0.867 0.172 RESID 741 (L): -2.182 -0.232 -1.599 0.023 1.144 -0.017 RESID 742 (E): -2.650 -0.058 -0.646 -0.202 1.323 -0.142 RESID 743 (L): 2.342 -1.057 -1.243 1.127 -0.199 -0.010 RESID 744 (V): 0.550 -0.600 -0.513 0.722 0.259 -0.158 RESID 745 (E): -2.764 -0.076 0.328 -0.293 -0.316 -0.241 RESID 746 (Y): -0.170 -0.004 1.756 0.358 0.324 -0.024 RESID 747 (Y): 0.548 0.538 -2.543 0.121 -1.177 -0.339 RESID 748 (Q): -0.039 0.592 1.246 -0.753 0.082 -0.296 RESID 749 (C): -2.930 0.230 -2.233 -1.943 -0.519 -0.162 RESID 750 (H): 1.475 -0.212 -2.696 -0.260 -1.377 -0.413 RESID 751 (S): -4.053 -0.471 0.543 0.090 -0.952 -0.311 RESID 752 (L): 0.239 -0.284 -0.503 1.185 0.645 0.112 RESID 753 (K): 3.096 -0.013 -2.749 -1.517 0.722 0.763 RESID 754 (E): -3.515 0.126 -1.339 -0.633 0.249 -0.721 RESID 755 (S): -1.088 0.242 -4.009 -0.120 2.395 0.009 RESID 756 (F): -1.104 0.040 -0.391 0.421 1.478 0.508 RESID 757 (K): -3.828 -0.067 -0.908 0.714 0.252 -0.101 RESID 758 (Q): -0.857 0.148 -0.564 -1.701 -0.744 0.669 RESID 759 (L): 5.897 -0.946 -2.520 -2.341 -1.918 0.238 RESID 760 (D): 1.784 -0.185 -0.913 -1.815 -2.842 -1.867 RESID 761 (T): 3.977 0.389 -0.200 -0.079 -0.346 0.135 RESID 762 (T): 2.011 0.142 2.180 1.046 -0.714 -0.691 RESID 763 (L): -4.227 -0.179 -1.683 -0.754 -3.454 -0.412 RESID 764 (K): 4.885 0.051 0.180 2.405 1.786 -0.817 RESID 765 (Y): -1.038 0.555 -0.660 -2.504 1.540 0.180 RESID 766 (P): ----- -0.434 3.655 0.818 ----- ----- RESID 767 (Y): 7.102 -0.498 -2.471 1.663 -0.577 0.144 RESID 768 (K): -0.305 0.016 0.167 -0.190 0.424 -0.387 RESID 769 (S): 1.826 0.180 0.430 0.836 0.779 -0.222 RESID 770 (R): -1.323 0.206 -1.436 -0.971 1.499 -0.479 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 105 Average Difference: 0.038 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 113 Average Difference: -0.003 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 108 Average Difference: 0.199 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 109 Average Difference: -0.058 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 107 Average Difference: -0.035 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 105 Average Difference: -0.052 +/- 0.519 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 123.280 0.285 RESID 660 (R): HA 4.630 4.630 4.267 0.363 RESID 660 (R): C 173.529 173.529 173.839 -0.310 RESID 660 (R): CA 53.869 53.869 55.960 -2.091 RESID 660 (R): CB 30.428 30.428 29.722 0.706 RESID 660 (R): H 8.295 8.295 8.384 -0.089 RESID 661 (P): HA 4.672 4.672 4.727 -0.055 RESID 662 (P): HA 4.412 4.412 4.501 -0.089 RESID 662 (P): C 177.096 177.096 176.210 0.886 RESID 662 (P): CA 63.296 63.296 64.104 -0.808 RESID 662 (P): CB 32.022 32.022 31.935 0.087 RESID 663 (S): N 116.025 116.025 115.961 0.064 RESID 663 (S): HA 4.374 4.374 4.657 -0.283 RESID 663 (S): C 174.815 174.815 173.546 1.269 RESID 663 (S): CA 58.797 58.797 57.627 1.170 RESID 663 (S): CB 64.024 64.024 64.671 -0.647 RESID 663 (S): H 8.406 8.406 8.233 0.173 RESID 664 (R): N 122.062 122.062 121.655 0.407 RESID 664 (R): HA 4.379 4.379 4.479 -0.100 RESID 664 (R): C 175.958 175.958 175.719 0.239 RESID 664 (R): CA 56.136 56.136 56.078 0.059 RESID 664 (R): CB 30.712 30.712 30.807 -0.095 RESID 664 (R): H 8.371 8.371 8.259 0.112 RESID 665 (E): N 122.160 122.160 118.447 3.713 RESID 665 (E): HA 4.313 4.313 4.145 0.168 RESID 665 (E): C 175.842 175.842 175.275 0.567 RESID 665 (E): CA 56.410 56.410 56.878 -0.468 RESID 665 (E): CB 29.972 29.972 29.409 0.563 RESID 665 (E): H 8.352 8.352 8.611 -0.259 RESID 666 (I): N 123.828 123.828 124.197 -0.369 RESID 666 (I): HA 3.840 3.840 4.163 -0.323 RESID 666 (I): C 174.373 174.373 175.180 -0.807 RESID 666 (I): CA 60.927 60.927 60.696 0.231 RESID 666 (I): CB 39.541 39.541 38.772 0.769 RESID 666 (I): H 7.938 7.938 8.481 -0.543 RESID 667 (D): N 124.338 124.338 128.562 -4.224 RESID 667 (D): HA 4.619 4.619 4.778 -0.159 RESID 667 (D): C 177.006 177.006 176.457 0.549 RESID 667 (D): CA 52.052 52.052 53.522 -1.470 RESID 667 (D): CB 40.364 40.364 39.831 0.533 RESID 667 (D): H 8.111 8.111 8.879 -0.768 RESID 668 (Y): N 125.199 125.199 122.123 3.076 RESID 668 (Y): HA 4.188 4.188 4.456 -0.268 RESID 668 (Y): C 175.947 175.947 177.278 -1.331 RESID 668 (Y): CA 60.683 60.683 61.242 -0.559 RESID 668 (Y): CB 36.236 36.236 38.367 -2.131 RESID 668 (Y): H 8.495 8.495 7.973 0.522 RESID 669 (T): N 108.617 108.617 109.964 -1.347 RESID 669 (T): HA 4.148 4.148 3.009 1.139 RESID 669 (T): C 175.184 175.184 174.986 0.198 RESID 669 (T): CA 65.022 65.022 63.569 1.453 RESID 669 (T): CB 69.280 69.280 67.998 1.282 RESID 669 (T): H 8.011 8.011 7.800 0.211 RESID 670 (A): N 121.275 121.275 123.480 -2.205 RESID 670 (A): HA 4.076 4.076 3.985 0.091 RESID 670 (A): C 177.815 177.815 177.816 -0.001 RESID 670 (A): CA 52.556 52.556 52.865 -0.309 RESID 670 (A): CB 18.874 18.874 18.626 0.248 RESID 670 (A): H 7.411 7.411 7.128 0.283 RESID 671 (Y): N 117.883 117.883 117.546 0.337 RESID 671 (Y): HA 4.301 4.301 4.200 0.101 RESID 671 (Y): C 176.698 176.698 175.557 1.141 RESID 671 (Y): CA 56.986 56.986 56.269 0.717 RESID 671 (Y): CB 36.815 36.815 37.081 -0.266 RESID 671 (Y): H 7.538 7.538 7.208 0.330 RESID 672 (P): HA 4.356 4.356 4.226 0.130 RESID 672 (P): C 173.452 173.452 176.462 -3.010 RESID 672 (P): CA 64.323 64.323 64.243 0.080 RESID 672 (P): CB 31.223 31.223 31.993 -0.770 RESID 673 (W): N 110.044 110.044 113.373 -3.329 RESID 673 (W): HA 4.792 4.792 4.784 0.008 RESID 673 (W): C 175.577 175.577 174.717 0.860 RESID 673 (W): CA 53.157 53.157 54.690 -1.533 RESID 673 (W): CB 32.373 32.373 28.747 3.626 RESID 673 (W): H 6.229 6.229 7.111 -0.882 RESID 674 (F): N 123.205 123.205 123.641 -0.436 RESID 674 (F): HA 5.171 5.171 5.168 0.003 RESID 674 (F): C 174.832 174.832 174.368 0.464 RESID 674 (F): CA 59.872 59.872 56.854 3.018 RESID 674 (F): CB 40.208 40.208 39.688 0.520 RESID 674 (F): H 7.625 7.625 7.394 0.231 RESID 675 (A): N 130.669 130.669 130.639 0.030 RESID 675 (A): HA 4.948 4.948 4.918 0.030 RESID 675 (A): C 177.266 177.266 176.407 0.859 RESID 675 (A): CA 51.268 51.268 50.028 1.240 RESID 675 (A): CB 22.428 22.428 21.827 0.601 RESID 675 (A): H 9.097 9.097 8.642 0.455 RESID 676 (G): C 174.230 174.230 174.363 -0.133 RESID 676 (G): CA 46.930 46.930 44.245 2.686 RESID 677 (N): N 124.910 124.910 120.425 4.485 RESID 677 (N): HA 4.894 4.894 4.797 0.097 RESID 677 (N): C 174.597 174.597 174.841 -0.244 RESID 677 (N): CA 52.942 52.942 53.256 -0.314 RESID 677 (N): CB 36.959 36.959 36.986 -0.027 RESID 677 (N): H 8.682 8.682 8.501 0.181 RESID 678 (M): N 122.347 122.347 122.433 -0.086 RESID 678 (M): HA 4.115 4.115 4.500 -0.385 RESID 678 (M): C 175.451 175.451 174.900 0.551 RESID 678 (M): CA 56.675 56.675 55.440 1.236 RESID 678 (M): CB 35.208 35.208 34.143 1.065 RESID 678 (M): H 7.006 7.006 7.829 -0.823 RESID 679 (E): N 124.989 124.989 119.044 5.945 RESID 679 (E): HA 4.291 4.291 4.477 -0.186 RESID 679 (E): C 178.232 178.232 177.451 0.781 RESID 679 (E): CA 56.127 56.127 54.992 1.135 RESID 679 (E): CB 30.932 30.932 31.279 -0.347 RESID 679 (E): H 8.761 8.761 8.467 0.294 RESID 680 (R): N 125.521 125.521 122.969 2.552 RESID 680 (R): HA 3.336 3.336 3.954 -0.618 RESID 680 (R): C 177.707 177.707 178.062 -0.355 RESID 680 (R): CA 61.044 61.044 61.021 0.023 RESID 680 (R): CB 30.057 30.057 30.159 -0.102 RESID 680 (R): H 9.406 9.406 8.900 0.506 RESID 681 (Q): N 117.320 117.320 118.319 -0.999 RESID 681 (Q): HA 4.065 4.065 4.114 -0.049 RESID 681 (Q): C 178.317 178.317 178.234 0.083 RESID 681 (Q): CA 59.751 59.751 58.744 1.007 RESID 681 (Q): CB 27.784 27.784 27.847 -0.063 RESID 681 (Q): H 9.048 9.048 8.662 0.386 RESID 682 (Q): N 117.909 117.909 119.821 -1.912 RESID 682 (Q): HA 4.121 4.121 4.238 -0.117 RESID 682 (Q): C 178.190 178.190 178.548 -0.358 RESID 682 (Q): CA 58.743 58.743 58.767 -0.024 RESID 682 (Q): CB 28.315 28.315 28.404 -0.089 RESID 682 (Q): H 7.182 7.182 8.258 -1.076 RESID 683 (T): N 117.007 117.007 116.819 0.188 RESID 683 (T): HA 3.681 3.681 3.960 -0.279 RESID 683 (T): C 175.786 175.786 176.717 -0.931 RESID 683 (T): CA 67.702 67.702 67.493 0.209 RESID 683 (T): CB 68.000 68.000 68.041 -0.041 RESID 683 (T): H 7.903 7.903 8.486 -0.583 RESID 684 (D): N 122.824 122.824 120.547 2.277 RESID 684 (D): HA 4.280 4.280 4.415 -0.135 RESID 684 (D): C 178.269 178.269 178.224 0.045 RESID 684 (D): CA 58.136 58.136 57.665 0.471 RESID 684 (D): CB 40.178 40.178 40.984 -0.806 RESID 684 (D): H 8.430 8.430 8.296 0.134 RESID 685 (N): N 115.634 115.634 119.026 -3.392 RESID 685 (N): HA 4.359 4.359 4.585 -0.226 RESID 685 (N): C 177.065 177.065 178.130 -1.065 RESID 685 (N): CA 55.911 55.911 55.565 0.346 RESID 685 (N): CB 38.506 38.506 38.591 -0.085 RESID 685 (N): H 7.647 7.647 7.657 -0.010 RESID 686 (L): N 120.594 120.594 121.945 -1.351 RESID 686 (L): HA 4.229 4.229 4.120 0.109 RESID 686 (L): C 179.502 179.502 178.882 0.620 RESID 686 (L): CA 57.980 57.980 57.988 -0.008 RESID 686 (L): CB 43.103 43.103 42.309 0.794 RESID 686 (L): H 8.093 8.093 8.602 -0.509 RESID 687 (L): N 115.149 115.149 117.280 -2.131 RESID 687 (L): HA 4.082 4.082 4.275 -0.193 RESID 687 (L): C 178.910 178.910 178.889 0.021 RESID 687 (L): CA 56.917 56.917 56.341 0.576 RESID 687 (L): CB 42.898 42.898 41.503 1.395 RESID 687 (L): H 8.386 8.386 7.908 0.478 RESID 688 (K): N 118.086 118.086 121.082 -2.996 RESID 688 (K): HA 3.738 3.738 3.944 -0.206 RESID 688 (K): C 177.312 177.312 178.856 -1.544 RESID 688 (K): CA 60.509 60.509 60.014 0.495 RESID 688 (K): CB 32.090 32.090 32.449 -0.359 RESID 688 (K): H 7.752 7.752 7.950 -0.198 RESID 689 (S): N 111.134 111.134 112.617 -1.483 RESID 689 (S): HA 4.460 4.460 4.291 0.169 RESID 689 (S): C 174.501 174.501 175.359 -0.858 RESID 689 (S): CA 58.559 58.559 59.779 -1.220 RESID 689 (S): CB 63.528 63.528 63.369 0.159 RESID 689 (S): H 7.629 7.629 7.638 -0.009 RESID 690 (H): N 120.218 120.218 122.416 -2.198 RESID 690 (H): HA 4.656 4.656 4.470 0.186 RESID 690 (H): C 173.855 173.855 174.348 -0.493 RESID 690 (H): CA 56.219 56.219 57.282 -1.063 RESID 690 (H): CB 31.924 31.924 30.873 1.051 RESID 690 (H): H 7.701 7.701 7.637 0.064 RESID 691 (A): N 120.317 120.317 122.789 -2.472 RESID 691 (A): HA 4.331 4.331 4.575 -0.244 RESID 691 (A): C 179.494 179.494 176.982 2.512 RESID 691 (A): CA 51.850 51.850 51.122 0.728 RESID 691 (A): CB 20.045 20.045 20.736 -0.691 RESID 691 (A): H 8.453 8.453 8.648 -0.195 RESID 692 (S): N 117.274 117.274 115.120 2.154 RESID 692 (S): HA 4.089 4.089 4.432 -0.343 RESID 692 (S): C 175.336 175.336 175.828 -0.492 RESID 692 (S): CA 60.531 60.531 59.815 0.716 RESID 692 (S): CB 63.308 63.308 63.219 0.089 RESID 692 (S): H 8.997 8.997 8.435 0.562 RESID 693 (G): N 113.573 113.573 113.242 0.331 RESID 693 (G): C 174.808 174.808 173.639 1.169 RESID 693 (G): CA 44.859 44.859 45.025 -0.166 RESID 693 (G): H 9.926 9.926 9.077 0.849 RESID 694 (T): N 121.076 121.076 117.995 3.081 RESID 694 (T): HA 5.962 5.962 5.780 0.182 RESID 694 (T): C 173.297 173.297 173.632 -0.335 RESID 694 (T): CA 63.612 63.612 61.829 1.783 RESID 694 (T): CB 68.317 68.317 70.309 -1.992 RESID 694 (T): H 8.291 8.291 7.468 0.823 RESID 695 (Y): N 123.616 123.616 123.417 0.199 RESID 695 (Y): HA 6.041 6.041 5.750 0.291 RESID 695 (Y): C 171.831 171.831 173.201 -1.370 RESID 695 (Y): CA 55.305 55.305 54.882 0.423 RESID 695 (Y): CB 44.359 44.359 41.926 2.433 RESID 695 (Y): H 8.805 8.805 8.816 -0.011 RESID 696 (L): N 115.449 115.449 114.453 0.996 RESID 696 (L): HA 5.159 5.159 4.877 0.282 RESID 696 (L): C 174.331 174.331 174.595 -0.264 RESID 696 (L): CA 53.857 53.857 55.135 -1.278 RESID 696 (L): CB 46.893 46.893 46.099 0.794 RESID 696 (L): H 9.105 9.105 8.557 0.548 RESID 697 (I): N 121.911 121.911 120.731 1.180 RESID 697 (I): HA 5.419 5.419 5.060 0.359 RESID 697 (I): C 173.476 173.476 174.838 -1.362 RESID 697 (I): CA 59.925 59.925 60.267 -0.342 RESID 697 (I): CB 38.929 38.929 39.940 -1.010 RESID 697 (I): H 9.313 9.313 8.700 0.613 RESID 698 (R): N 122.878 122.878 126.468 -3.590 RESID 698 (R): HA 5.292 5.292 5.075 0.217 RESID 698 (R): C 174.308 174.308 174.804 -0.496 RESID 698 (R): CA 51.744 51.744 52.831 -1.087 RESID 698 (R): CB 33.517 33.517 33.406 0.111 RESID 698 (R): H 9.185 9.185 9.001 0.184 RESID 699 (E): N 122.405 122.405 119.894 2.511 RESID 699 (E): HA 4.897 4.897 4.724 0.173 RESID 699 (E): C 176.242 176.242 175.130 1.112 RESID 699 (E): CA 55.526 55.526 55.767 -0.241 RESID 699 (E): CB 32.133 32.133 32.271 -0.138 RESID 699 (E): H 8.634 8.634 8.025 0.609 RESID 700 (R): N 125.045 125.045 125.320 -0.275 RESID 700 (R): HA 4.694 4.694 4.944 -0.250 RESID 700 (R): CB 31.573 31.573 31.908 -0.335 RESID 700 (R): H 8.639 8.639 7.881 0.758 RESID 701 (P): HA 4.414 4.414 4.284 0.130 RESID 701 (P): CA 63.411 63.411 63.541 -0.130 RESID 701 (P): CB 30.498 30.498 31.039 -0.541 RESID 702 (A): N 122.925 122.925 128.012 -5.087 RESID 702 (A): HA 4.322 4.322 4.505 -0.183 RESID 702 (A): C 176.610 176.610 177.378 -0.768 RESID 702 (A): CA 51.802 51.802 50.830 0.972 RESID 702 (A): CB 20.391 20.391 21.297 -0.906 RESID 702 (A): H 7.888 7.888 7.638 0.250 RESID 703 (E): N 118.799 118.799 119.330 -0.531 RESID 703 (E): HA 4.237 4.237 4.138 0.099 RESID 703 (E): C 176.717 176.717 177.328 -0.611 RESID 703 (E): CA 56.901 56.901 58.470 -1.569 RESID 703 (E): CB 30.086 30.086 29.933 0.153 RESID 703 (E): H 7.947 7.947 8.692 -0.745 RESID 704 (A): N 120.631 120.631 121.844 -1.213 RESID 704 (A): HA 4.415 4.415 4.259 0.156 RESID 704 (A): C 178.411 178.411 176.567 1.844 RESID 704 (A): CA 54.208 54.208 53.177 1.031 RESID 704 (A): CB 19.243 19.243 19.261 -0.018 RESID 704 (A): H 8.643 8.643 7.912 0.731 RESID 705 (E): N 119.341 119.341 119.135 0.206 RESID 705 (E): HA 4.856 4.856 4.784 0.072 RESID 705 (E): C 176.013 176.013 176.101 -0.088 RESID 705 (E): CA 54.858 54.858 55.992 -1.134 RESID 705 (E): CB 26.834 26.834 29.295 -2.461 RESID 705 (E): H 7.635 7.635 8.282 -0.647 RESID 706 (R): N 120.355 120.355 124.818 -4.463 RESID 706 (R): HA 3.965 3.965 4.000 -0.035 RESID 706 (R): C 175.117 175.117 175.157 -0.040 RESID 706 (R): CA 58.155 58.155 57.539 0.616 RESID 706 (R): CB 31.691 31.691 31.302 0.389 RESID 706 (R): H 7.971 7.971 7.764 0.207 RESID 707 (F): N 112.251 112.251 113.506 -1.255 RESID 707 (F): HA 5.905 5.905 4.747 1.158 RESID 707 (F): C 173.875 173.875 173.560 0.315 RESID 707 (F): CA 54.809 54.809 56.239 -1.430 RESID 707 (F): CB 43.075 43.075 43.093 -0.018 RESID 707 (F): H 7.857 7.857 7.268 0.589 RESID 708 (A): N 118.730 118.730 121.128 -2.398 RESID 708 (A): HA 5.454 5.454 5.185 0.269 RESID 708 (A): C 176.479 176.479 175.035 1.444 RESID 708 (A): CA 50.842 50.842 50.783 0.059 RESID 708 (A): CB 21.718 21.718 22.527 -0.809 RESID 708 (A): H 9.205 9.205 9.178 0.027 RESID 709 (I): N 120.037 120.037 121.383 -1.346 RESID 709 (I): HA 4.746 4.746 5.122 -0.376 RESID 709 (I): C 175.120 175.120 174.995 0.125 RESID 709 (I): CA 60.723 60.723 59.702 1.021 RESID 709 (I): CB 40.300 40.300 41.459 -1.159 RESID 709 (I): H 9.262 9.262 9.176 0.086 RESID 710 (S): N 125.087 125.087 120.544 4.543 RESID 710 (S): HA 5.468 5.468 5.155 0.312 RESID 710 (S): C 172.060 172.060 172.812 -0.752 RESID 710 (S): CA 57.761 57.761 56.693 1.068 RESID 710 (S): CB 65.210 65.210 66.048 -0.838 RESID 710 (S): H 9.205 9.205 9.011 0.194 RESID 711 (I): N 121.753 121.753 121.989 -0.236 RESID 711 (I): HA 5.195 5.195 4.962 0.233 RESID 711 (I): C 173.070 173.070 173.272 -0.202 RESID 711 (I): CA 57.755 57.755 59.358 -1.603 RESID 711 (I): CB 43.357 43.357 43.162 0.195 RESID 711 (I): H 8.989 8.989 8.260 0.729 RESID 712 (K): N 128.758 128.758 128.730 0.028 RESID 712 (K): HA 4.787 4.787 5.436 -0.649 RESID 712 (K): C 174.899 174.899 174.806 0.093 RESID 712 (K): CA 54.367 54.367 54.369 -0.002 RESID 712 (K): CB 33.358 33.358 34.336 -0.978 RESID 712 (K): H 8.894 8.894 9.001 -0.107 RESID 713 (F): N 130.369 130.369 126.287 4.082 RESID 713 (F): HA 4.947 4.947 4.748 0.199 RESID 713 (F): C 174.238 174.238 174.036 0.202 RESID 713 (F): CA 58.165 58.165 57.358 0.807 RESID 713 (F): CB 41.804 41.804 42.594 -0.790 RESID 713 (F): H 9.464 9.464 9.105 0.359 RESID 714 (N): N 125.719 125.719 124.531 1.188 RESID 714 (N): HA 3.941 3.941 4.183 -0.242 RESID 714 (N): C 174.003 174.003 174.055 -0.052 RESID 714 (N): CA 55.230 55.230 54.088 1.142 RESID 714 (N): CB 36.140 36.140 37.421 -1.281 RESID 714 (N): H 8.411 8.411 8.705 -0.294 RESID 715 (D): N 117.904 117.904 114.219 3.685 RESID 715 (D): HA 4.621 4.621 4.211 0.410 RESID 715 (D): C 174.858 174.858 174.632 0.226 RESID 715 (D): CA 55.182 55.182 55.892 -0.710 RESID 715 (D): CB 40.886 40.886 40.696 0.190 RESID 715 (D): H 8.542 8.542 8.635 -0.093 RESID 716 (E): N 118.707 118.707 117.476 1.231 RESID 716 (E): HA 4.710 4.710 4.638 0.072 RESID 716 (E): C 173.755 173.755 174.874 -1.119 RESID 716 (E): CA 55.047 55.047 55.286 -0.239 RESID 716 (E): CB 34.286 34.286 33.110 1.176 RESID 716 (E): H 7.889 7.889 7.479 0.410 RESID 717 (V): N 120.720 120.720 124.978 -4.258 RESID 717 (V): HA 4.430 4.430 4.556 -0.126 RESID 717 (V): C 175.071 175.071 175.869 -0.798 RESID 717 (V): CA 62.139 62.139 61.327 0.812 RESID 717 (V): CB 32.071 32.071 31.595 0.476 RESID 717 (V): H 8.536 8.536 8.579 -0.043 RESID 718 (K): N 126.403 126.403 127.486 -1.083 RESID 718 (K): HA 4.555 4.555 4.541 0.014 RESID 718 (K): C 174.578 174.578 175.268 -0.690 RESID 718 (K): CA 53.117 53.117 54.161 -1.044 RESID 718 (K): CB 34.906 34.906 33.809 1.097 RESID 718 (K): H 8.879 8.879 8.838 0.041 RESID 719 (H): N 118.939 118.939 118.731 0.208 RESID 719 (H): HA 5.510 5.510 4.854 0.656 RESID 719 (H): C 174.482 174.482 174.675 -0.193 RESID 719 (H): CA 55.418 55.418 55.641 -0.223 RESID 719 (H): CB 35.249 35.249 32.197 3.052 RESID 719 (H): H 8.846 8.846 8.424 0.422 RESID 720 (I): N 124.690 124.690 125.150 -0.460 RESID 720 (I): HA 4.508 4.508 4.518 -0.010 RESID 720 (I): C 176.221 176.221 174.534 1.687 RESID 720 (I): CA 60.283 60.283 60.405 -0.122 RESID 720 (I): CB 43.022 43.022 39.717 3.305 RESID 720 (I): H 9.704 9.704 9.182 0.522 RESID 721 (K): N 126.432 126.432 127.470 -1.038 RESID 721 (K): HA 4.135 4.135 4.474 -0.339 RESID 721 (K): C 174.783 174.783 176.067 -1.284 RESID 721 (K): CA 58.478 58.478 55.972 2.506 RESID 721 (K): CB 33.853 33.853 32.858 0.996 RESID 721 (K): H 9.100 9.100 8.641 0.459 RESID 722 (V): N 123.306 123.306 123.932 -0.626 RESID 722 (V): HA 4.258 4.258 4.095 0.163 RESID 722 (V): C 174.284 174.284 174.891 -0.607 RESID 722 (V): CA 61.293 61.293 63.096 -1.803 RESID 722 (V): CB 32.546 32.546 32.673 -0.127 RESID 722 (V): H 8.441 8.441 8.754 -0.313 RESID 723 (V): N 126.508 126.508 127.056 -0.548 RESID 723 (V): HA 4.282 4.282 4.418 -0.136 RESID 723 (V): C 174.127 174.127 174.797 -0.670 RESID 723 (V): CA 61.600 61.600 60.904 0.695 RESID 723 (V): CB 33.717 33.717 33.167 0.550 RESID 723 (V): H 8.462 8.462 8.669 -0.207 RESID 724 (E): N 126.016 126.016 129.555 -3.539 RESID 724 (E): HA 5.226 5.226 4.454 0.772 RESID 724 (E): C 175.409 175.409 175.232 0.177 RESID 724 (E): CA 54.751 54.751 55.981 -1.230 RESID 724 (E): CB 32.457 32.457 30.250 2.207 RESID 724 (E): H 8.619 8.619 8.007 0.612 RESID 725 (K): N 125.813 125.813 123.192 2.621 RESID 725 (K): HA 4.497 4.497 4.426 0.071 RESID 725 (K): C 175.635 175.635 175.439 0.196 RESID 725 (K): CA 56.423 56.423 55.224 1.199 RESID 725 (K): CB 35.298 35.298 35.972 -0.674 RESID 725 (K): H 8.740 8.740 7.900 0.840 RESID 726 (D): N 126.958 126.958 120.868 6.090 RESID 726 (D): HA 4.231 4.231 4.291 -0.060 RESID 726 (D): C 174.341 174.341 175.529 -1.188 RESID 726 (D): CA 56.253 56.253 55.692 0.561 RESID 726 (D): CB 39.499 39.499 39.522 -0.023 RESID 726 (D): H 9.499 9.499 8.903 0.596 RESID 727 (N): N 110.214 110.214 112.575 -2.361 RESID 727 (N): HA 4.265 4.265 4.057 0.208 RESID 727 (N): C 173.779 173.779 173.221 0.558 RESID 727 (N): CA 54.689 54.689 54.630 0.059 RESID 727 (N): CB 37.488 37.488 37.633 -0.145 RESID 727 (N): H 8.348 8.348 8.604 -0.256 RESID 728 (W): N 119.007 119.007 114.754 4.253 RESID 728 (W): HA 5.390 5.390 4.890 0.500 RESID 728 (W): C 174.779 174.779 174.484 0.295 RESID 728 (W): CA 56.826 56.826 55.591 1.235 RESID 728 (W): CB 33.555 33.555 32.501 1.054 RESID 728 (W): H 8.063 8.063 7.389 0.674 RESID 729 (I): N 122.016 122.016 119.608 2.408 RESID 729 (I): HA 5.600 5.600 4.497 1.103 RESID 729 (I): C 175.184 175.184 173.871 1.313 RESID 729 (I): CA 58.854 58.854 59.889 -1.035 RESID 729 (I): CB 41.596 41.596 40.779 0.817 RESID 729 (I): H 9.378 9.378 9.122 0.256 RESID 730 (H): N 121.306 121.306 120.542 0.764 RESID 730 (H): HA 5.218 5.218 5.114 0.104 RESID 730 (H): C 173.714 173.714 174.049 -0.335 RESID 730 (H): CA 56.642 56.642 55.722 0.920 RESID 730 (H): CB 32.505 32.505 31.593 0.912 RESID 730 (H): H 9.048 9.048 7.939 1.109 RESID 731 (I): N 112.643 112.643 115.513 -2.870 RESID 731 (I): HA 4.937 4.937 4.509 0.428 RESID 731 (I): C 175.442 175.442 175.693 -0.251 RESID 731 (I): CA 62.678 62.678 62.029 0.649 RESID 731 (I): CB 39.406 39.406 39.209 0.197 RESID 731 (I): H 9.499 9.499 8.952 0.547 RESID 732 (T): N 115.752 115.752 113.950 1.802 RESID 732 (T): HA 4.812 4.812 4.530 0.282 RESID 732 (T): C 173.575 173.575 172.883 0.692 RESID 732 (T): CA 58.650 58.650 59.843 -1.193 RESID 732 (T): CB 70.177 70.177 71.143 -0.966 RESID 732 (T): H 8.364 8.364 7.883 0.481 RESID 733 (E): N 124.910 124.910 121.656 3.254 RESID 733 (E): HA 2.973 2.973 4.124 -1.151 RESID 733 (E): C 175.609 175.609 176.307 -0.698 RESID 733 (E): CA 58.662 58.662 56.512 2.150 RESID 733 (E): CB 28.963 28.963 29.490 -0.527 RESID 733 (E): H 8.754 8.754 8.581 0.173 RESID 734 (A): N 117.847 117.847 121.732 -3.885 RESID 734 (A): HA 3.940 3.940 4.352 -0.412 RESID 734 (A): C 177.033 177.033 176.487 0.546 RESID 734 (A): CA 53.174 53.174 52.420 0.754 RESID 734 (A): CB 19.493 19.493 20.028 -0.535 RESID 734 (A): H 7.538 7.538 7.869 -0.331 RESID 735 (K): N 119.518 119.518 119.632 -0.114 RESID 735 (K): HA 4.111 4.111 4.357 -0.246 RESID 735 (K): C 171.953 171.953 175.323 -3.370 RESID 735 (K): CA 54.699 54.699 54.741 -0.042 RESID 735 (K): CB 33.285 33.285 34.026 -0.741 RESID 735 (K): H 7.326 7.326 7.924 -0.598 RESID 736 (K): N 123.200 123.200 119.947 3.253 RESID 736 (K): HA 4.731 4.731 4.614 0.117 RESID 736 (K): C 175.123 175.123 175.547 -0.424 RESID 736 (K): CA 55.110 55.110 54.899 0.211 RESID 736 (K): CB 34.970 34.970 35.194 -0.224 RESID 736 (K): H 7.893 7.893 7.942 -0.049 RESID 737 (F): N 117.916 117.916 118.345 -0.429 RESID 737 (F): HA 4.994 4.994 4.504 0.490 RESID 737 (F): C 175.595 175.595 174.984 0.611 RESID 737 (F): CA 56.941 56.941 57.040 -0.099 RESID 737 (F): CB 43.413 43.413 42.737 0.675 RESID 737 (F): H 9.121 9.121 8.221 0.900 RESID 738 (D): N 119.341 119.341 121.013 -1.672 RESID 738 (D): HA 4.749 4.749 4.749 0.000 RESID 738 (D): C 176.035 176.035 175.921 0.114 RESID 738 (D): CA 55.712 55.712 55.908 -0.196 RESID 738 (D): CB 41.709 41.709 42.079 -0.370 RESID 738 (D): H 9.377 9.377 8.687 0.690 RESID 739 (S): N 108.518 108.518 109.912 -1.394 RESID 739 (S): HA 4.694 4.694 4.596 0.098 RESID 739 (S): C 173.791 173.791 174.052 -0.261 RESID 739 (S): CA 57.049 57.049 57.550 -0.501 RESID 739 (S): CB 66.839 66.839 65.063 1.776 RESID 739 (S): H 7.447 7.447 7.502 -0.055 RESID 740 (L): N 122.626 122.626 121.439 1.187 RESID 740 (L): HA 3.811 3.811 4.130 -0.319 RESID 740 (L): C 177.172 177.172 177.409 -0.237 RESID 740 (L): CA 57.469 57.469 58.304 -0.835 RESID 740 (L): CB 40.819 40.819 41.707 -0.888 RESID 740 (L): H 8.969 8.969 8.551 0.418 RESID 741 (L): N 116.575 116.575 118.769 -2.194 RESID 741 (L): HA 3.837 3.837 3.962 -0.125 RESID 741 (L): C 177.492 177.492 178.801 -1.309 RESID 741 (L): CA 58.264 58.264 58.330 -0.066 RESID 741 (L): CB 41.929 41.929 41.068 0.861 RESID 741 (L): H 7.770 7.770 7.974 -0.204 RESID 742 (E): N 116.865 116.865 119.144 -2.279 RESID 742 (E): HA 3.918 3.918 4.273 -0.355 RESID 742 (E): C 178.252 178.252 179.311 -1.059 RESID 742 (E): CA 59.391 59.391 59.481 -0.090 RESID 742 (E): CB 30.459 30.459 29.668 0.791 RESID 742 (E): H 7.585 7.585 7.917 -0.332 RESID 743 (L): N 122.164 122.164 120.478 1.686 RESID 743 (L): HA 2.028 2.028 2.159 -0.131 RESID 743 (L): C 177.335 177.335 178.146 -0.811 RESID 743 (L): CA 58.771 58.771 57.188 1.583 RESID 743 (L): CB 41.827 41.827 41.573 0.254 RESID 743 (L): H 7.109 7.109 7.345 -0.236 RESID 744 (V): N 119.760 119.760 118.663 1.097 RESID 744 (V): HA 2.853 2.853 3.232 -0.379 RESID 744 (V): C 177.675 177.675 177.571 0.104 RESID 744 (V): CA 67.113 67.113 66.830 0.283 RESID 744 (V): CB 31.111 31.111 31.328 -0.217 RESID 744 (V): H 8.113 8.113 8.219 -0.106 RESID 745 (E): N 116.227 116.227 119.782 -3.555 RESID 745 (E): HA 3.762 3.762 3.799 -0.037 RESID 745 (E): C 179.530 179.530 178.851 0.679 RESID 745 (E): CA 59.438 59.438 59.386 0.052 RESID 745 (E): CB 29.152 29.152 28.881 0.272 RESID 745 (E): H 8.182 8.182 8.475 -0.293 RESID 746 (Y): N 120.102 120.102 120.506 -0.404 RESID 746 (Y): HA 4.147 4.147 4.097 0.050 RESID 746 (Y): C 179.970 179.970 178.274 1.696 RESID 746 (Y): CA 62.730 62.730 62.310 0.420 RESID 746 (Y): CB 38.888 38.888 38.703 0.185 RESID 746 (Y): H 7.795 7.795 7.716 0.079 RESID 747 (Y): N 118.508 118.508 117.739 0.769 RESID 747 (Y): HA 5.101 5.101 4.803 0.298 RESID 747 (Y): C 175.885 175.885 178.752 -2.867 RESID 747 (Y): CA 61.177 61.177 59.531 1.646 RESID 747 (Y): CB 37.043 37.043 37.617 -0.574 RESID 747 (Y): H 7.798 7.798 7.781 0.017 RESID 748 (Q): N 118.741 118.741 117.517 1.224 RESID 748 (Q): HA 4.420 4.420 3.867 0.553 RESID 748 (Q): C 177.767 177.767 176.711 1.056 RESID 748 (Q): CA 57.871 57.871 58.718 -0.847 RESID 748 (Q): CB 28.673 28.673 28.692 -0.019 RESID 748 (Q): H 7.925 7.925 8.175 -0.250 RESID 749 (C): N 111.312 111.312 114.767 -3.455 RESID 749 (C): HA 4.641 4.641 4.411 0.230 RESID 749 (C): C 173.010 173.010 174.439 -1.429 RESID 749 (C): CA 57.535 57.535 57.728 -0.193 RESID 749 (C): CB 29.179 29.179 29.933 -0.754 RESID 749 (C): H 7.178 7.178 7.285 -0.107 RESID 750 (H): N 120.386 120.386 119.057 1.329 RESID 750 (H): HA 4.368 4.368 4.669 -0.301 RESID 750 (H): C 171.815 171.815 174.404 -2.589 RESID 750 (H): CA 55.168 55.168 54.906 0.263 RESID 750 (H): CB 29.306 29.306 30.869 -1.562 RESID 750 (H): H 7.540 7.540 8.163 -0.623 RESID 751 (S): N 113.259 113.259 116.749 -3.490 RESID 751 (S): HA 3.812 3.812 4.477 -0.665 RESID 751 (S): C 176.644 176.644 175.763 0.881 RESID 751 (S): CA 58.040 58.040 58.446 -0.406 RESID 751 (S): CB 62.954 62.954 63.989 -1.035 RESID 751 (S): H 8.397 8.397 8.901 -0.504 RESID 752 (L): N 127.166 127.166 124.475 2.691 RESID 752 (L): HA 4.140 4.140 4.549 -0.409 RESID 752 (L): C 177.462 177.462 177.296 0.166 RESID 752 (L): CA 58.300 58.300 55.041 3.259 RESID 752 (L): CB 42.332 42.332 40.867 1.465 RESID 752 (L): H 8.580 8.580 8.419 0.161 RESID 753 (K): N 122.119 122.119 119.363 2.756 RESID 753 (K): HA 4.440 4.440 4.595 -0.155 RESID 753 (K): C 176.253 176.253 178.348 -2.095 RESID 753 (K): CA 57.229 57.229 58.480 -1.251 RESID 753 (K): CB 32.344 32.344 31.826 0.518 RESID 753 (K): H 8.322 8.322 7.568 0.754 RESID 754 (E): N 115.310 115.310 119.471 -4.161 RESID 754 (E): HA 4.137 4.137 4.068 0.069 RESID 754 (E): C 176.704 176.704 177.796 -1.092 RESID 754 (E): CA 58.489 58.489 58.704 -0.215 RESID 754 (E): CB 29.677 29.677 29.429 0.248 RESID 754 (E): H 7.197 7.197 8.270 -1.073 RESID 755 (S): N 113.390 113.390 114.015 -0.625 RESID 755 (S): HA 4.583 4.583 4.251 0.332 RESID 755 (S): C 171.185 171.185 174.257 -3.072 RESID 755 (S): CA 59.569 59.569 60.443 -0.874 RESID 755 (S): CB 66.435 66.435 63.919 2.516 RESID 755 (S): H 7.857 7.857 7.807 0.050 RESID 756 (F): N 121.328 121.328 121.819 -0.491 RESID 756 (F): HA 4.765 4.765 4.769 -0.004 RESID 756 (F): C 175.774 175.774 175.576 0.198 RESID 756 (F): CA 56.871 56.871 56.616 0.255 RESID 756 (F): CB 39.711 39.711 38.765 0.946 RESID 756 (F): H 8.409 8.409 8.421 -0.012 RESID 757 (K): N 121.656 121.656 125.056 -3.400 RESID 757 (K): HA 4.113 4.113 4.174 -0.061 RESID 757 (K): C 177.188 177.188 177.497 -0.309 RESID 757 (K): CA 59.736 59.736 59.042 0.694 RESID 757 (K): CB 32.356 32.356 32.205 0.151 RESID 757 (K): H 8.602 8.602 8.620 -0.018 RESID 758 (Q): N 115.783 115.783 118.383 -2.600 RESID 758 (Q): HA 4.383 4.383 4.263 0.120 RESID 758 (Q): C 175.849 175.849 176.035 -0.186 RESID 758 (Q): CA 55.832 55.832 57.188 -1.356 RESID 758 (Q): CB 28.317 28.317 29.059 -0.743 RESID 758 (Q): H 9.139 9.139 8.401 0.738 RESID 759 (L): N 124.876 124.876 119.511 5.365 RESID 759 (L): HA 3.692 3.692 4.545 -0.853 RESID 759 (L): C 173.219 173.219 175.547 -2.328 RESID 759 (L): CA 52.448 52.448 54.593 -2.145 RESID 759 (L): CB 41.988 41.988 43.747 -1.759 RESID 759 (L): H 7.924 7.924 7.648 0.276 RESID 760 (D): N 119.263 119.263 118.405 0.858 RESID 760 (D): HA 4.567 4.567 4.727 -0.160 RESID 760 (D): C 173.570 173.570 174.510 -0.940 RESID 760 (D): CA 51.875 51.875 53.817 -1.942 RESID 760 (D): CB 39.029 39.029 41.660 -2.631 RESID 760 (D): H 6.564 6.564 8.321 -1.757 RESID 761 (T): N 117.311 117.311 113.546 3.765 RESID 761 (T): HA 4.701 4.701 4.239 0.462 RESID 761 (T): C 172.169 172.169 172.548 -0.379 RESID 761 (T): CA 60.491 60.491 59.915 0.576 RESID 761 (T): CB 69.358 69.358 69.568 -0.210 RESID 761 (T): H 7.699 7.699 7.471 0.228 RESID 762 (T): N 114.211 114.211 113.550 0.661 RESID 762 (T): HA 4.603 4.603 4.392 0.211 RESID 762 (T): C 175.647 175.647 172.993 2.654 RESID 762 (T): CA 60.899 60.899 60.518 0.381 RESID 762 (T): CB 70.981 70.981 71.810 -0.829 RESID 762 (T): H 7.300 7.300 7.972 -0.672 RESID 763 (L): N 117.640 117.640 121.407 -3.767 RESID 763 (L): HA 3.523 3.523 3.838 -0.315 RESID 763 (L): C 174.500 174.500 176.277 -1.777 RESID 763 (L): CA 54.155 54.155 55.760 -1.605 RESID 763 (L): CB 35.747 35.747 40.758 -5.011 RESID 763 (L): H 8.113 8.113 8.190 -0.077 RESID 764 (K): N 127.345 127.345 123.136 4.209 RESID 764 (K): HA 4.011 4.011 4.412 -0.401 RESID 764 (K): C 176.781 176.781 176.075 0.706 RESID 764 (K): CA 59.888 59.888 55.881 4.007 RESID 764 (K): CB 35.223 35.223 35.683 -0.460 RESID 764 (K): H 7.181 7.181 8.268 -1.087 RESID 765 (Y): N 115.756 115.756 119.960 -4.204 RESID 765 (Y): HA 5.521 5.521 5.053 0.468 RESID 765 (Y): C 172.106 172.106 172.812 -0.706 RESID 765 (Y): CA 52.621 52.621 54.823 -2.202 RESID 765 (Y): CB 40.518 40.518 38.052 2.466 RESID 765 (Y): H 7.877 7.877 8.322 -0.445 RESID 766 (P): HA 3.673 3.673 3.937 -0.264 RESID 766 (P): C 180.696 180.696 176.659 4.037 RESID 766 (P): CA 62.611 62.611 61.947 0.664 RESID 767 (Y): N 122.570 122.570 114.122 8.448 RESID 767 (Y): HA 3.817 3.817 4.170 -0.353 RESID 767 (Y): C 174.769 174.769 177.001 -2.232 RESID 767 (Y): CA 61.183 61.183 60.158 1.025 RESID 767 (Y): CB 37.467 37.467 37.903 -0.436 RESID 767 (Y): H 8.341 8.341 8.228 0.113 RESID 768 (K): N 118.398 118.398 118.397 0.001 RESID 768 (K): HA 3.942 3.942 3.947 -0.005 RESID 768 (K): C 176.453 176.453 177.689 -1.236 RESID 768 (K): CA 56.901 56.901 58.173 -1.272 RESID 768 (K): CB 32.581 32.581 32.862 -0.281 RESID 768 (K): H 6.790 6.790 7.055 -0.265 RESID 769 (S): N 114.260 114.260 112.162 2.098 RESID 769 (S): HA 4.384 4.384 4.088 0.296 RESID 769 (S): C 174.124 174.124 174.074 0.050 RESID 769 (S): CA 58.802 58.802 60.038 -1.236 RESID 769 (S): CB 64.206 64.206 62.126 2.080 RESID 769 (S): H 7.769 7.769 8.504 -0.735 RESID 770 (R): N 122.485 122.485 121.867 0.618 RESID 770 (R): HA 4.378 4.378 4.524 -0.146 RESID 770 (R): C 175.139 175.139 175.188 -0.049 RESID 770 (R): CA 55.628 55.628 55.627 0.001 RESID 770 (R): CB 30.935 30.935 31.369 -0.434 RESID 770 (R): H 8.109 8.109 8.153 -0.044 N HA C CA CB H RESID 661 (P): ----- -0.055 ----- ----- ----- ----- RESID 662 (P): ----- -0.089 0.886 -0.808 0.087 ----- RESID 663 (S): 0.064 -0.283 1.269 1.170 -0.647 0.173 RESID 664 (R): 0.407 -0.100 0.239 0.059 -0.095 0.112 RESID 665 (E): 3.713 0.168 0.567 -0.468 0.563 -0.259 RESID 666 (I): -0.369 -0.323 -0.807 0.231 0.769 -0.543 RESID 667 (D): -4.224 -0.159 0.549 -1.470 0.533 -0.768 RESID 668 (Y): 3.076 -0.268 -1.331 -0.559 -2.131 0.522 RESID 669 (T): -1.347 1.139 0.198 1.453 1.282 0.211 RESID 670 (A): -2.205 0.091 -0.001 -0.309 0.248 0.283 RESID 671 (Y): 0.337 0.101 1.141 0.717 -0.266 0.330 RESID 672 (P): ----- 0.130 -3.010 0.080 -0.770 ----- RESID 673 (W): -3.329 0.008 0.860 -1.533 3.626 -0.882 RESID 674 (F): -0.436 0.003 0.464 3.018 0.520 0.231 RESID 675 (A): 0.030 0.030 0.859 1.240 0.601 0.455 RESID 676 (G): ----- ----- -0.133 2.686 ----- ----- RESID 677 (N): 4.485 0.097 -0.244 -0.314 -0.027 0.181 RESID 678 (M): -0.086 -0.385 0.551 1.236 1.065 -0.823 RESID 679 (E): 5.945 -0.186 0.781 1.135 -0.347 0.294 RESID 680 (R): 2.552 -0.618 -0.355 0.023 -0.102 0.506 RESID 681 (Q): -0.999 -0.049 0.083 1.007 -0.063 0.386 RESID 682 (Q): -1.912 -0.117 -0.358 -0.024 -0.089 -1.076 RESID 683 (T): 0.188 -0.279 -0.931 0.209 -0.041 -0.583 RESID 684 (D): 2.277 -0.135 0.045 0.471 -0.806 0.134 RESID 685 (N): -3.392 -0.226 -1.065 0.346 -0.085 -0.010 RESID 686 (L): -1.351 0.109 0.620 -0.008 0.794 -0.509 RESID 687 (L): -2.131 -0.193 0.021 0.576 1.395 0.478 RESID 688 (K): -2.996 -0.206 -1.544 0.495 -0.359 -0.198 RESID 689 (S): -1.483 0.169 -0.858 -1.220 0.159 -0.009 RESID 690 (H): -2.198 0.186 -0.493 -1.063 1.051 0.064 RESID 691 (A): -2.472 -0.244 2.512 0.728 -0.691 -0.195 RESID 692 (S): 2.154 -0.343 -0.492 0.716 0.089 0.562 RESID 693 (G): 0.331 ----- 1.169 -0.166 ----- 0.849 RESID 694 (T): 3.081 0.182 -0.335 1.783 -1.992 0.823 RESID 695 (Y): 0.199 0.291 -1.370 0.423 2.433 -0.011 RESID 696 (L): 0.996 0.282 -0.264 -1.278 0.794 0.548 RESID 697 (I): 1.180 0.359 -1.362 -0.342 -1.010 0.613 RESID 698 (R): -3.590 0.217 -0.496 -1.087 0.111 0.184 RESID 699 (E): 2.511 0.173 1.112 -0.241 -0.138 0.609 RESID 700 (R): -0.275 -0.250 ----- ----- -0.335 0.758 RESID 701 (P): ----- 0.130 ----- -0.130 -0.541 ----- RESID 702 (A): -5.087 -0.183 -0.768 0.972 -0.906 0.250 RESID 703 (E): -0.531 0.099 -0.611 -1.569 0.153 -0.745 RESID 704 (A): -1.213 0.156 1.844 1.031 -0.018 0.731 RESID 705 (E): 0.206 0.072 -0.088 -1.134 -2.461 -0.647 RESID 706 (R): -4.463 -0.035 -0.040 0.616 0.389 0.207 RESID 707 (F): -1.255 1.158 0.315 -1.430 -0.018 0.589 RESID 708 (A): -2.398 0.269 1.444 0.059 -0.809 0.027 RESID 709 (I): -1.346 -0.376 0.125 1.021 -1.159 0.086 RESID 710 (S): 4.543 0.312 -0.752 1.068 -0.838 0.194 RESID 711 (I): -0.236 0.233 -0.202 -1.603 0.195 0.729 RESID 712 (K): 0.028 -0.649 0.093 -0.002 -0.978 -0.107 RESID 713 (F): 4.082 0.199 0.202 0.807 -0.790 0.359 RESID 714 (N): 1.188 -0.242 -0.052 1.142 -1.281 -0.294 RESID 715 (D): 3.685 0.410 0.226 -0.710 0.190 -0.093 RESID 716 (E): 1.231 0.072 -1.119 -0.239 1.176 0.410 RESID 717 (V): -4.258 -0.126 -0.798 0.812 0.476 -0.043 RESID 718 (K): -1.083 0.014 -0.690 -1.044 1.097 0.041 RESID 719 (H): 0.208 0.656 -0.193 -0.223 3.052 0.422 RESID 720 (I): -0.460 -0.010 1.687 -0.122 3.305 0.522 RESID 721 (K): -1.038 -0.339 -1.284 2.506 0.996 0.459 RESID 722 (V): -0.626 0.163 -0.607 -1.803 -0.127 -0.313 RESID 723 (V): -0.548 -0.136 -0.670 0.695 0.550 -0.207 RESID 724 (E): -3.539 0.772 0.177 -1.230 2.207 0.612 RESID 725 (K): 2.621 0.071 0.196 1.199 -0.674 0.840 RESID 726 (D): 6.090 -0.060 -1.188 0.561 -0.023 0.596 RESID 727 (N): -2.361 0.208 0.558 0.059 -0.145 -0.256 RESID 728 (W): 4.253 0.500 0.295 1.235 1.054 0.674 RESID 729 (I): 2.408 1.103 1.313 -1.035 0.817 0.256 RESID 730 (H): 0.764 0.104 -0.335 0.920 0.912 1.109 RESID 731 (I): -2.870 0.428 -0.251 0.649 0.197 0.547 RESID 732 (T): 1.802 0.282 0.692 -1.193 -0.966 0.481 RESID 733 (E): 3.254 -1.151 -0.698 2.150 -0.527 0.173 RESID 734 (A): -3.885 -0.412 0.546 0.754 -0.535 -0.331 RESID 735 (K): -0.114 -0.246 -3.370 -0.042 -0.741 -0.598 RESID 736 (K): 3.253 0.117 -0.424 0.211 -0.224 -0.049 RESID 737 (F): -0.429 0.490 0.611 -0.099 0.675 0.900 RESID 738 (D): -1.672 0.000 0.114 -0.196 -0.370 0.690 RESID 739 (S): -1.394 0.098 -0.261 -0.501 1.776 -0.055 RESID 740 (L): 1.187 -0.319 -0.237 -0.835 -0.888 0.418 RESID 741 (L): -2.194 -0.125 -1.309 -0.066 0.861 -0.204 RESID 742 (E): -2.279 -0.355 -1.059 -0.090 0.791 -0.332 RESID 743 (L): 1.686 -0.131 -0.811 1.583 0.254 -0.236 RESID 744 (V): 1.097 -0.379 0.104 0.283 -0.217 -0.106 RESID 745 (E): -3.555 -0.037 0.679 0.052 0.272 -0.293 RESID 746 (Y): -0.404 0.050 1.696 0.420 0.185 0.079 RESID 747 (Y): 0.769 0.298 -2.867 1.646 -0.574 0.017 RESID 748 (Q): 1.224 0.553 1.056 -0.847 -0.019 -0.250 RESID 749 (C): -3.455 0.230 -1.429 -0.193 -0.754 -0.107 RESID 750 (H): 1.329 -0.301 -2.589 0.263 -1.562 -0.623 RESID 751 (S): -3.490 -0.665 0.881 -0.406 -1.035 -0.504 RESID 752 (L): 2.691 -0.409 0.166 3.259 1.465 0.161 RESID 753 (K): 2.756 -0.155 -2.095 -1.251 0.518 0.754 RESID 754 (E): -4.161 0.069 -1.092 -0.215 0.248 -1.073 RESID 755 (S): -0.625 0.332 -3.072 -0.874 2.516 0.050 RESID 756 (F): -0.491 -0.004 0.198 0.255 0.946 -0.012 RESID 757 (K): -3.400 -0.061 -0.309 0.694 0.151 -0.018 RESID 758 (Q): -2.600 0.120 -0.186 -1.356 -0.743 0.738 RESID 759 (L): 5.365 -0.853 -2.328 -2.145 -1.759 0.276 RESID 760 (D): 0.858 -0.160 -0.940 -1.942 -2.631 -1.757 RESID 761 (T): 3.765 0.462 -0.379 0.576 -0.210 0.228 RESID 762 (T): 0.661 0.211 2.654 0.381 -0.829 -0.672 RESID 763 (L): -3.767 -0.315 -1.777 -1.605 -5.011 -0.077 RESID 764 (K): 4.209 -0.401 0.706 4.007 -0.460 -1.087 RESID 765 (Y): -4.204 0.468 -0.706 -2.202 2.466 -0.445 RESID 766 (P): ----- -0.264 4.037 0.664 ----- ----- RESID 767 (Y): 8.448 -0.353 -2.232 1.025 -0.436 0.113 RESID 768 (K): 0.001 -0.005 -1.236 -1.272 -0.281 -0.265 RESID 769 (S): 2.098 0.296 0.050 -1.236 2.080 -0.735 RESID 770 (R): 0.618 -0.146 -0.049 0.001 -0.434 -0.044 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 105 Average Difference: -0.019 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 113 Average Difference: -0.013 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 108 Average Difference: 0.188 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 109 Average Difference: -0.088 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 107 Average Difference: -0.064 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 105 Average Difference: -0.053 +/- 0.513 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.434 1.131 RESID 660 (R): HA 4.630 4.630 4.693 -0.063 RESID 660 (R): C 173.529 173.529 173.081 0.448 RESID 660 (R): CA 53.869 53.869 54.850 -0.981 RESID 660 (R): CB 30.428 30.428 31.139 -0.711 RESID 660 (R): H 8.295 8.295 8.325 -0.030 RESID 661 (P): HA 4.672 4.672 4.628 0.044 RESID 662 (P): HA 4.412 4.412 4.511 -0.099 RESID 662 (P): C 177.096 177.096 176.512 0.584 RESID 662 (P): CA 63.296 63.296 62.717 0.579 RESID 662 (P): CB 32.022 32.022 32.374 -0.352 RESID 663 (S): N 116.025 116.025 117.639 -1.614 RESID 663 (S): HA 4.374 4.374 4.560 -0.186 RESID 663 (S): C 174.815 174.815 175.278 -0.463 RESID 663 (S): CA 58.797 58.797 58.206 0.591 RESID 663 (S): CB 64.024 64.024 64.090 -0.066 RESID 663 (S): H 8.406 8.406 8.451 -0.045 RESID 664 (R): N 122.062 122.062 122.621 -0.559 RESID 664 (R): HA 4.379 4.379 4.552 -0.173 RESID 664 (R): C 175.958 175.958 175.466 0.492 RESID 664 (R): CA 56.136 56.136 55.839 0.297 RESID 664 (R): CB 30.712 30.712 30.993 -0.281 RESID 664 (R): H 8.371 8.371 8.497 -0.126 RESID 665 (E): N 122.160 122.160 120.623 1.537 RESID 665 (E): HA 4.313 4.313 4.605 -0.292 RESID 665 (E): C 175.842 175.842 175.876 -0.034 RESID 665 (E): CA 56.410 56.410 55.267 1.143 RESID 665 (E): CB 29.972 29.972 31.980 -2.008 RESID 665 (E): H 8.352 8.352 7.887 0.465 RESID 666 (I): N 123.828 123.828 123.952 -0.124 RESID 666 (I): HA 3.840 3.840 4.127 -0.287 RESID 666 (I): C 174.373 174.373 175.458 -1.085 RESID 666 (I): CA 60.927 60.927 61.481 -0.554 RESID 666 (I): CB 39.541 39.541 38.874 0.667 RESID 666 (I): H 7.938 7.938 8.428 -0.490 RESID 667 (D): N 124.338 124.338 127.677 -3.339 RESID 667 (D): HA 4.619 4.619 4.700 -0.081 RESID 667 (D): C 177.006 177.006 176.509 0.497 RESID 667 (D): CA 52.052 52.052 53.520 -1.468 RESID 667 (D): CB 40.364 40.364 41.016 -0.652 RESID 667 (D): H 8.111 8.111 8.695 -0.584 RESID 668 (Y): N 125.199 125.199 124.811 0.388 RESID 668 (Y): HA 4.188 4.188 4.549 -0.361 RESID 668 (Y): C 175.947 175.947 177.179 -1.232 RESID 668 (Y): CA 60.683 60.683 59.625 1.058 RESID 668 (Y): CB 36.236 36.236 38.109 -1.873 RESID 668 (Y): H 8.495 8.495 8.548 -0.053 RESID 669 (T): N 108.617 108.617 109.910 -1.293 RESID 669 (T): HA 4.148 4.148 3.320 0.828 RESID 669 (T): C 175.184 175.184 175.152 0.032 RESID 669 (T): CA 65.022 65.022 64.079 0.943 RESID 669 (T): CB 69.280 69.280 68.413 0.867 RESID 669 (T): H 8.011 8.011 7.648 0.363 RESID 670 (A): N 121.275 121.275 123.755 -2.480 RESID 670 (A): HA 4.076 4.076 3.963 0.113 RESID 670 (A): C 177.815 177.815 177.724 0.091 RESID 670 (A): CA 52.556 52.556 53.084 -0.528 RESID 670 (A): CB 18.874 18.874 18.591 0.283 RESID 670 (A): H 7.411 7.411 7.134 0.277 RESID 671 (Y): N 117.883 117.883 117.645 0.238 RESID 671 (Y): HA 4.301 4.301 4.245 0.056 RESID 671 (Y): C 176.698 176.698 174.789 1.909 RESID 671 (Y): CA 56.986 56.986 55.986 1.000 RESID 671 (Y): CB 36.815 36.815 36.733 0.082 RESID 671 (Y): H 7.538 7.538 7.012 0.526 RESID 672 (P): HA 4.356 4.356 4.064 0.292 RESID 672 (P): C 173.452 173.452 176.968 -3.516 RESID 672 (P): CA 64.323 64.323 64.797 -0.474 RESID 672 (P): CB 31.223 31.223 31.799 -0.576 RESID 673 (W): N 110.044 110.044 112.809 -2.765 RESID 673 (W): HA 4.792 4.792 4.642 0.150 RESID 673 (W): C 175.577 175.577 175.278 0.299 RESID 673 (W): CA 53.157 53.157 55.019 -1.862 RESID 673 (W): CB 32.373 32.373 28.698 3.675 RESID 673 (W): H 6.229 6.229 7.181 -0.952 RESID 674 (F): N 123.205 123.205 122.825 0.380 RESID 674 (F): HA 5.171 5.171 4.957 0.214 RESID 674 (F): C 174.832 174.832 174.226 0.606 RESID 674 (F): CA 59.872 59.872 57.025 2.847 RESID 674 (F): CB 40.208 40.208 40.537 -0.329 RESID 674 (F): H 7.625 7.625 7.670 -0.045 RESID 675 (A): N 130.669 130.669 131.013 -0.344 RESID 675 (A): HA 4.948 4.948 5.145 -0.197 RESID 675 (A): C 177.266 177.266 175.825 1.441 RESID 675 (A): CA 51.268 51.268 50.623 0.645 RESID 675 (A): CB 22.428 22.428 22.242 0.186 RESID 675 (A): H 9.097 9.097 8.552 0.545 RESID 676 (G): C 174.230 174.230 174.236 -0.006 RESID 676 (G): CA 46.930 46.930 44.238 2.692 RESID 677 (N): N 124.910 124.910 119.780 5.130 RESID 677 (N): HA 4.894 4.894 4.724 0.170 RESID 677 (N): C 174.597 174.597 175.002 -0.405 RESID 677 (N): CA 52.942 52.942 53.349 -0.407 RESID 677 (N): CB 36.959 36.959 37.673 -0.714 RESID 677 (N): H 8.682 8.682 8.608 0.074 RESID 678 (M): N 122.347 122.347 121.606 0.741 RESID 678 (M): HA 4.115 4.115 4.553 -0.438 RESID 678 (M): C 175.451 175.451 176.235 -0.784 RESID 678 (M): CA 56.675 56.675 55.321 1.354 RESID 678 (M): CB 35.208 35.208 34.198 1.010 RESID 678 (M): H 7.006 7.006 7.867 -0.861 RESID 679 (E): N 124.989 124.989 119.943 5.046 RESID 679 (E): HA 4.291 4.291 4.488 -0.197 RESID 679 (E): C 178.232 178.232 177.331 0.901 RESID 679 (E): CA 56.127 56.127 55.659 0.468 RESID 679 (E): CB 30.932 30.932 31.119 -0.188 RESID 679 (E): H 8.761 8.761 8.445 0.316 RESID 680 (R): N 125.521 125.521 122.667 2.854 RESID 680 (R): HA 3.336 3.336 3.988 -0.652 RESID 680 (R): C 177.707 177.707 178.240 -0.533 RESID 680 (R): CA 61.044 61.044 60.068 0.976 RESID 680 (R): CB 30.057 30.057 29.896 0.161 RESID 680 (R): H 9.406 9.406 8.748 0.657 RESID 681 (Q): N 117.320 117.320 118.682 -1.362 RESID 681 (Q): HA 4.065 4.065 4.074 -0.009 RESID 681 (Q): C 178.317 178.317 178.559 -0.242 RESID 681 (Q): CA 59.751 59.751 59.250 0.501 RESID 681 (Q): CB 27.784 27.784 28.189 -0.404 RESID 681 (Q): H 9.048 9.048 8.677 0.371 RESID 682 (Q): N 117.909 117.909 118.816 -0.907 RESID 682 (Q): HA 4.121 4.121 4.133 -0.012 RESID 682 (Q): C 178.190 178.190 178.513 -0.323 RESID 682 (Q): CA 58.743 58.743 59.251 -0.508 RESID 682 (Q): CB 28.315 28.315 28.510 -0.195 RESID 682 (Q): H 7.182 7.182 8.384 -1.202 RESID 683 (T): N 117.007 117.007 117.183 -0.176 RESID 683 (T): HA 3.681 3.681 3.942 -0.261 RESID 683 (T): C 175.786 175.786 176.506 -0.720 RESID 683 (T): CA 67.702 67.702 68.037 -0.335 RESID 683 (T): CB 68.000 68.000 68.540 -0.540 RESID 683 (T): H 7.903 7.903 8.294 -0.391 RESID 684 (D): N 122.824 122.824 120.621 2.203 RESID 684 (D): HA 4.280 4.280 4.414 -0.134 RESID 684 (D): C 178.269 178.269 178.517 -0.248 RESID 684 (D): CA 58.136 58.136 57.523 0.613 RESID 684 (D): CB 40.178 40.178 41.033 -0.855 RESID 684 (D): H 8.430 8.430 8.509 -0.079 RESID 685 (N): N 115.634 115.634 117.885 -2.251 RESID 685 (N): HA 4.359 4.359 4.572 -0.213 RESID 685 (N): C 177.065 177.065 177.890 -0.825 RESID 685 (N): CA 55.911 55.911 55.676 0.235 RESID 685 (N): CB 38.506 38.506 38.883 -0.376 RESID 685 (N): H 7.647 7.647 7.732 -0.085 RESID 686 (L): N 120.594 120.594 122.301 -1.707 RESID 686 (L): HA 4.229 4.229 4.074 0.155 RESID 686 (L): C 179.502 179.502 178.676 0.826 RESID 686 (L): CA 57.980 57.980 58.162 -0.182 RESID 686 (L): CB 43.103 43.103 42.315 0.788 RESID 686 (L): H 8.093 8.093 8.345 -0.252 RESID 687 (L): N 115.149 115.149 116.731 -1.582 RESID 687 (L): HA 4.082 4.082 4.366 -0.284 RESID 687 (L): C 178.910 178.910 179.598 -0.688 RESID 687 (L): CA 56.917 56.917 56.443 0.474 RESID 687 (L): CB 42.898 42.898 41.467 1.431 RESID 687 (L): H 8.386 8.386 8.262 0.124 RESID 688 (K): N 118.086 118.086 120.390 -2.304 RESID 688 (K): HA 3.738 3.738 4.011 -0.273 RESID 688 (K): C 177.312 177.312 178.771 -1.459 RESID 688 (K): CA 60.509 60.509 59.549 0.960 RESID 688 (K): CB 32.090 32.090 32.186 -0.096 RESID 688 (K): H 7.752 7.752 7.716 0.036 RESID 689 (S): N 111.134 111.134 113.484 -2.350 RESID 689 (S): HA 4.460 4.460 4.308 0.152 RESID 689 (S): C 174.501 174.501 174.984 -0.483 RESID 689 (S): CA 58.559 58.559 59.648 -1.089 RESID 689 (S): CB 63.528 63.528 63.513 0.015 RESID 689 (S): H 7.629 7.629 7.854 -0.225 RESID 690 (H): N 120.218 120.218 120.523 -0.305 RESID 690 (H): HA 4.656 4.656 4.415 0.241 RESID 690 (H): C 173.855 173.855 174.061 -0.206 RESID 690 (H): CA 56.219 56.219 57.518 -1.299 RESID 690 (H): CB 31.924 31.924 30.540 1.384 RESID 690 (H): H 7.701 7.701 7.436 0.265 RESID 691 (A): N 120.317 120.317 122.137 -1.820 RESID 691 (A): HA 4.331 4.331 4.748 -0.417 RESID 691 (A): C 179.494 179.494 176.714 2.780 RESID 691 (A): CA 51.850 51.850 50.937 0.913 RESID 691 (A): CB 20.045 20.045 21.117 -1.072 RESID 691 (A): H 8.453 8.453 8.548 -0.095 RESID 692 (S): N 117.274 117.274 115.201 2.073 RESID 692 (S): HA 4.089 4.089 4.336 -0.247 RESID 692 (S): C 175.336 175.336 175.522 -0.186 RESID 692 (S): CA 60.531 60.531 59.067 1.464 RESID 692 (S): CB 63.308 63.308 63.059 0.249 RESID 692 (S): H 8.997 8.997 8.462 0.535 RESID 693 (G): N 113.573 113.573 115.026 -1.453 RESID 693 (G): C 174.808 174.808 174.707 0.101 RESID 693 (G): CA 44.859 44.859 45.199 -0.340 RESID 693 (G): H 9.926 9.926 9.392 0.534 RESID 694 (T): N 121.076 121.076 122.008 -0.932 RESID 694 (T): HA 5.962 5.962 4.969 0.993 RESID 694 (T): C 173.297 173.297 174.060 -0.763 RESID 694 (T): CA 63.612 63.612 64.751 -1.139 RESID 694 (T): CB 68.317 68.317 68.650 -0.333 RESID 694 (T): H 8.291 8.291 7.726 0.565 RESID 695 (Y): N 123.616 123.616 125.780 -2.164 RESID 695 (Y): HA 6.041 6.041 5.500 0.541 RESID 695 (Y): C 171.831 171.831 173.336 -1.505 RESID 695 (Y): CA 55.305 55.305 55.101 0.204 RESID 695 (Y): CB 44.359 44.359 41.441 2.918 RESID 695 (Y): H 8.805 8.805 8.736 0.069 RESID 696 (L): N 115.449 115.449 114.393 1.056 RESID 696 (L): HA 5.159 5.159 5.227 -0.068 RESID 696 (L): C 174.331 174.331 174.772 -0.441 RESID 696 (L): CA 53.857 53.857 54.731 -0.874 RESID 696 (L): CB 46.893 46.893 45.663 1.230 RESID 696 (L): H 9.105 9.105 9.056 0.049 RESID 697 (I): N 121.911 121.911 119.368 2.543 RESID 697 (I): HA 5.419 5.419 4.841 0.578 RESID 697 (I): C 173.476 173.476 175.086 -1.610 RESID 697 (I): CA 59.925 59.925 60.087 -0.162 RESID 697 (I): CB 38.929 38.929 40.702 -1.773 RESID 697 (I): H 9.313 9.313 8.473 0.840 RESID 698 (R): N 122.878 122.878 124.376 -1.498 RESID 698 (R): HA 5.292 5.292 4.776 0.516 RESID 698 (R): C 174.308 174.308 174.924 -0.616 RESID 698 (R): CA 51.744 51.744 53.322 -1.578 RESID 698 (R): CB 33.517 33.517 33.155 0.362 RESID 698 (R): H 9.185 9.185 9.141 0.044 RESID 699 (E): N 122.405 122.405 120.395 2.010 RESID 699 (E): HA 4.897 4.897 4.501 0.396 RESID 699 (E): C 176.242 176.242 175.358 0.884 RESID 699 (E): CA 55.526 55.526 55.743 -0.217 RESID 699 (E): CB 32.133 32.133 31.514 0.619 RESID 699 (E): H 8.634 8.634 8.131 0.503 RESID 700 (R): N 125.045 125.045 125.848 -0.803 RESID 700 (R): HA 4.694 4.694 4.764 -0.070 RESID 700 (R): CB 31.573 31.573 31.433 0.140 RESID 700 (R): H 8.639 8.639 7.760 0.879 RESID 701 (P): HA 4.414 4.414 4.360 0.054 RESID 701 (P): CA 63.411 63.411 62.919 0.492 RESID 701 (P): CB 30.498 30.498 31.261 -0.763 RESID 702 (A): N 122.925 122.925 128.615 -5.690 RESID 702 (A): HA 4.322 4.322 4.596 -0.274 RESID 702 (A): C 176.610 176.610 176.707 -0.097 RESID 702 (A): CA 51.802 51.802 51.096 0.705 RESID 702 (A): CB 20.391 20.391 20.817 -0.426 RESID 702 (A): H 7.888 7.888 7.501 0.387 RESID 703 (E): N 118.799 118.799 119.953 -1.154 RESID 703 (E): HA 4.237 4.237 4.209 0.028 RESID 703 (E): C 176.717 176.717 177.635 -0.918 RESID 703 (E): CA 56.901 56.901 58.589 -1.688 RESID 703 (E): CB 30.086 30.086 29.621 0.465 RESID 703 (E): H 7.947 7.947 8.779 -0.832 RESID 704 (A): N 120.631 120.631 121.652 -1.021 RESID 704 (A): HA 4.415 4.415 4.311 0.104 RESID 704 (A): C 178.411 178.411 176.922 1.489 RESID 704 (A): CA 54.208 54.208 53.230 0.978 RESID 704 (A): CB 19.243 19.243 19.402 -0.159 RESID 704 (A): H 8.643 8.643 7.960 0.683 RESID 705 (E): N 119.341 119.341 117.254 2.087 RESID 705 (E): HA 4.856 4.856 5.094 -0.238 RESID 705 (E): C 176.013 176.013 175.847 0.166 RESID 705 (E): CA 54.858 54.858 55.357 -0.499 RESID 705 (E): CB 26.834 26.834 31.329 -4.495 RESID 705 (E): H 7.635 7.635 8.223 -0.588 RESID 706 (R): N 120.355 120.355 121.597 -1.242 RESID 706 (R): HA 3.965 3.965 4.346 -0.381 RESID 706 (R): C 175.117 175.117 175.246 -0.129 RESID 706 (R): CA 58.155 58.155 57.117 1.038 RESID 706 (R): CB 31.691 31.691 33.119 -1.428 RESID 706 (R): H 7.971 7.971 7.903 0.068 RESID 707 (F): N 112.251 112.251 114.498 -2.247 RESID 707 (F): HA 5.905 5.905 4.781 1.124 RESID 707 (F): C 173.875 173.875 173.580 0.295 RESID 707 (F): CA 54.809 54.809 56.584 -1.775 RESID 707 (F): CB 43.075 43.075 43.638 -0.563 RESID 707 (F): H 7.857 7.857 7.504 0.353 RESID 708 (A): N 118.730 118.730 120.748 -2.018 RESID 708 (A): HA 5.454 5.454 5.151 0.303 RESID 708 (A): C 176.479 176.479 175.302 1.177 RESID 708 (A): CA 50.842 50.842 50.822 0.020 RESID 708 (A): CB 21.718 21.718 22.560 -0.842 RESID 708 (A): H 9.205 9.205 8.913 0.292 RESID 709 (I): N 120.037 120.037 121.233 -1.196 RESID 709 (I): HA 4.746 4.746 4.757 -0.011 RESID 709 (I): C 175.120 175.120 174.724 0.396 RESID 709 (I): CA 60.723 60.723 60.118 0.605 RESID 709 (I): CB 40.300 40.300 42.293 -1.993 RESID 709 (I): H 9.262 9.262 8.783 0.479 RESID 710 (S): N 125.087 125.087 119.238 5.849 RESID 710 (S): HA 5.468 5.468 5.369 0.099 RESID 710 (S): C 172.060 172.060 172.167 -0.107 RESID 710 (S): CA 57.761 57.761 56.713 1.048 RESID 710 (S): CB 65.210 65.210 65.637 -0.427 RESID 710 (S): H 9.205 9.205 9.021 0.184 RESID 711 (I): N 121.753 121.753 123.578 -1.825 RESID 711 (I): HA 5.195 5.195 4.823 0.372 RESID 711 (I): C 173.070 173.070 172.807 0.263 RESID 711 (I): CA 57.755 57.755 59.769 -2.014 RESID 711 (I): CB 43.357 43.357 43.135 0.222 RESID 711 (I): H 8.989 8.989 8.771 0.218 RESID 712 (K): N 128.758 128.758 128.039 0.719 RESID 712 (K): HA 4.787 4.787 4.965 -0.178 RESID 712 (K): C 174.899 174.899 174.684 0.215 RESID 712 (K): CA 54.367 54.367 54.697 -0.330 RESID 712 (K): CB 33.358 33.358 33.748 -0.390 RESID 712 (K): H 8.894 8.894 8.549 0.345 RESID 713 (F): N 130.369 130.369 126.474 3.895 RESID 713 (F): HA 4.947 4.947 4.680 0.267 RESID 713 (F): C 174.238 174.238 173.475 0.763 RESID 713 (F): CA 58.165 58.165 57.602 0.563 RESID 713 (F): CB 41.804 41.804 42.778 -0.974 RESID 713 (F): H 9.464 9.464 8.240 1.224 RESID 714 (N): N 125.719 125.719 124.040 1.679 RESID 714 (N): HA 3.941 3.941 4.145 -0.204 RESID 714 (N): C 174.003 174.003 173.986 0.017 RESID 714 (N): CA 55.230 55.230 53.875 1.355 RESID 714 (N): CB 36.140 36.140 37.159 -1.019 RESID 714 (N): H 8.411 8.411 8.522 -0.111 RESID 715 (D): N 117.904 117.904 115.415 2.489 RESID 715 (D): HA 4.621 4.621 4.274 0.347 RESID 715 (D): C 174.858 174.858 174.561 0.297 RESID 715 (D): CA 55.182 55.182 55.597 -0.415 RESID 715 (D): CB 40.886 40.886 40.426 0.460 RESID 715 (D): H 8.542 8.542 8.622 -0.080 RESID 716 (E): N 118.707 118.707 118.040 0.667 RESID 716 (E): HA 4.710 4.710 4.553 0.157 RESID 716 (E): C 173.755 173.755 175.089 -1.334 RESID 716 (E): CA 55.047 55.047 55.450 -0.403 RESID 716 (E): CB 34.286 34.286 32.873 1.413 RESID 716 (E): H 7.889 7.889 7.486 0.403 RESID 717 (V): N 120.720 120.720 127.706 -6.986 RESID 717 (V): HA 4.430 4.430 4.048 0.382 RESID 717 (V): C 175.071 175.071 175.458 -0.387 RESID 717 (V): CA 62.139 62.139 62.511 -0.372 RESID 717 (V): CB 32.071 32.071 30.713 1.358 RESID 717 (V): H 8.536 8.536 8.657 -0.121 RESID 718 (K): N 126.403 126.403 127.910 -1.507 RESID 718 (K): HA 4.555 4.555 4.541 0.014 RESID 718 (K): C 174.578 174.578 174.890 -0.312 RESID 718 (K): CA 53.117 53.117 54.800 -1.683 RESID 718 (K): CB 34.906 34.906 34.133 0.773 RESID 718 (K): H 8.879 8.879 8.195 0.684 RESID 719 (H): N 118.939 118.939 120.374 -1.435 RESID 719 (H): HA 5.510 5.510 5.298 0.212 RESID 719 (H): C 174.482 174.482 175.059 -0.577 RESID 719 (H): CA 55.418 55.418 55.188 0.230 RESID 719 (H): CB 35.249 35.249 32.735 2.514 RESID 719 (H): H 8.846 8.846 8.546 0.300 RESID 720 (I): N 124.690 124.690 124.086 0.604 RESID 720 (I): HA 4.508 4.508 4.381 0.127 RESID 720 (I): C 176.221 176.221 174.755 1.466 RESID 720 (I): CA 60.283 60.283 60.210 0.073 RESID 720 (I): CB 43.022 43.022 39.153 3.869 RESID 720 (I): H 9.704 9.704 9.235 0.469 RESID 721 (K): N 126.432 126.432 127.814 -1.382 RESID 721 (K): HA 4.135 4.135 4.439 -0.304 RESID 721 (K): C 174.783 174.783 175.589 -0.806 RESID 721 (K): CA 58.478 58.478 55.827 2.651 RESID 721 (K): CB 33.853 33.853 32.806 1.047 RESID 721 (K): H 9.100 9.100 8.562 0.538 RESID 722 (V): N 123.306 123.306 123.480 -0.174 RESID 722 (V): HA 4.258 4.258 4.086 0.172 RESID 722 (V): C 174.284 174.284 174.375 -0.091 RESID 722 (V): CA 61.293 61.293 62.408 -1.115 RESID 722 (V): CB 32.546 32.546 33.229 -0.683 RESID 722 (V): H 8.441 8.441 8.475 -0.034 RESID 723 (V): N 126.508 126.508 124.455 2.053 RESID 723 (V): HA 4.282 4.282 4.912 -0.630 RESID 723 (V): C 174.127 174.127 174.924 -0.797 RESID 723 (V): CA 61.600 61.600 59.917 1.683 RESID 723 (V): CB 33.717 33.717 34.615 -0.898 RESID 723 (V): H 8.462 8.462 8.541 -0.079 RESID 724 (E): N 126.016 126.016 125.519 0.497 RESID 724 (E): HA 5.226 5.226 5.072 0.154 RESID 724 (E): C 175.409 175.409 175.306 0.103 RESID 724 (E): CA 54.751 54.751 54.833 -0.082 RESID 724 (E): CB 32.457 32.457 32.652 -0.195 RESID 724 (E): H 8.619 8.619 8.006 0.613 RESID 725 (K): N 125.813 125.813 125.522 0.291 RESID 725 (K): HA 4.497 4.497 4.671 -0.174 RESID 725 (K): C 175.635 175.635 176.118 -0.483 RESID 725 (K): CA 56.423 56.423 55.685 0.738 RESID 725 (K): CB 35.298 35.298 35.036 0.262 RESID 725 (K): H 8.740 8.740 8.694 0.046 RESID 726 (D): N 126.958 126.958 124.298 2.660 RESID 726 (D): HA 4.231 4.231 4.277 -0.046 RESID 726 (D): C 174.341 174.341 176.134 -1.793 RESID 726 (D): CA 56.253 56.253 56.952 -0.699 RESID 726 (D): CB 39.499 39.499 40.456 -0.957 RESID 726 (D): H 9.499 9.499 9.050 0.449 RESID 727 (N): N 110.214 110.214 118.644 -8.430 RESID 727 (N): HA 4.265 4.265 4.683 -0.418 RESID 727 (N): C 173.779 173.779 172.878 0.901 RESID 727 (N): CA 54.689 54.689 52.483 2.206 RESID 727 (N): CB 37.488 37.488 39.713 -2.225 RESID 727 (N): H 8.348 8.348 7.979 0.369 RESID 728 (W): N 119.007 119.007 117.628 1.379 RESID 728 (W): HA 5.390 5.390 5.337 0.053 RESID 728 (W): C 174.779 174.779 174.725 0.054 RESID 728 (W): CA 56.826 56.826 55.456 1.370 RESID 728 (W): CB 33.555 33.555 32.072 1.483 RESID 728 (W): H 8.063 8.063 8.096 -0.033 RESID 729 (I): N 122.016 122.016 121.593 0.423 RESID 729 (I): HA 5.600 5.600 4.923 0.677 RESID 729 (I): C 175.184 175.184 174.187 0.997 RESID 729 (I): CA 58.854 58.854 59.774 -0.920 RESID 729 (I): CB 41.596 41.596 40.753 0.843 RESID 729 (I): H 9.378 9.378 8.958 0.420 RESID 730 (H): N 121.306 121.306 122.822 -1.516 RESID 730 (H): HA 5.218 5.218 5.098 0.120 RESID 730 (H): C 173.714 173.714 174.592 -0.878 RESID 730 (H): CA 56.642 56.642 55.700 0.942 RESID 730 (H): CB 32.505 32.505 32.050 0.456 RESID 730 (H): H 9.048 9.048 8.865 0.183 RESID 731 (I): N 112.643 112.643 116.571 -3.928 RESID 731 (I): HA 4.937 4.937 4.415 0.522 RESID 731 (I): C 175.442 175.442 175.973 -0.531 RESID 731 (I): CA 62.678 62.678 62.567 0.111 RESID 731 (I): CB 39.406 39.406 38.816 0.591 RESID 731 (I): H 9.499 9.499 8.831 0.668 RESID 732 (T): N 115.752 115.752 112.159 3.593 RESID 732 (T): HA 4.812 4.812 4.361 0.451 RESID 732 (T): C 173.575 173.575 174.764 -1.189 RESID 732 (T): CA 58.650 58.650 60.321 -1.671 RESID 732 (T): CB 70.177 70.177 71.286 -1.109 RESID 732 (T): H 8.364 8.364 7.940 0.424 RESID 733 (E): N 124.910 124.910 120.727 4.183 RESID 733 (E): HA 2.973 2.973 4.666 -1.693 RESID 733 (E): C 175.609 175.609 175.090 0.519 RESID 733 (E): CA 58.662 58.662 56.370 2.292 RESID 733 (E): CB 28.963 28.963 29.039 -0.076 RESID 733 (E): H 8.754 8.754 8.913 -0.159 RESID 734 (A): N 117.847 117.847 121.111 -3.264 RESID 734 (A): HA 3.940 3.940 4.432 -0.492 RESID 734 (A): C 177.033 177.033 176.564 0.469 RESID 734 (A): CA 53.174 53.174 52.604 0.570 RESID 734 (A): CB 19.493 19.493 19.964 -0.471 RESID 734 (A): H 7.538 7.538 7.395 0.143 RESID 735 (K): N 119.518 119.518 121.038 -1.520 RESID 735 (K): HA 4.111 4.111 3.963 0.148 RESID 735 (K): C 171.953 171.953 175.289 -3.336 RESID 735 (K): CA 54.699 54.699 55.928 -1.229 RESID 735 (K): CB 33.285 33.285 33.029 0.256 RESID 735 (K): H 7.326 7.326 7.785 -0.459 RESID 736 (K): N 123.200 123.200 122.438 0.762 RESID 736 (K): HA 4.731 4.731 4.513 0.218 RESID 736 (K): C 175.123 175.123 174.980 0.143 RESID 736 (K): CA 55.110 55.110 54.722 0.388 RESID 736 (K): CB 34.970 34.970 34.068 0.902 RESID 736 (K): H 7.893 7.893 7.758 0.135 RESID 737 (F): N 117.916 117.916 120.846 -2.930 RESID 737 (F): HA 4.994 4.994 4.739 0.255 RESID 737 (F): C 175.595 175.595 176.471 -0.876 RESID 737 (F): CA 56.941 56.941 56.966 -0.025 RESID 737 (F): CB 43.413 43.413 42.194 1.219 RESID 737 (F): H 9.121 9.121 8.724 0.397 RESID 738 (D): N 119.341 119.341 120.228 -0.887 RESID 738 (D): HA 4.749 4.749 4.905 -0.156 RESID 738 (D): C 176.035 176.035 176.161 -0.126 RESID 738 (D): CA 55.712 55.712 55.350 0.362 RESID 738 (D): CB 41.709 41.709 42.130 -0.421 RESID 738 (D): H 9.377 9.377 9.055 0.322 RESID 739 (S): N 108.518 108.518 110.583 -2.065 RESID 739 (S): HA 4.694 4.694 4.646 0.048 RESID 739 (S): C 173.791 173.791 173.409 0.382 RESID 739 (S): CA 57.049 57.049 57.664 -0.615 RESID 739 (S): CB 66.839 66.839 65.037 1.802 RESID 739 (S): H 7.447 7.447 7.601 -0.154 RESID 740 (L): N 122.626 122.626 123.688 -1.062 RESID 740 (L): HA 3.811 3.811 4.168 -0.357 RESID 740 (L): C 177.172 177.172 177.164 0.008 RESID 740 (L): CA 57.469 57.469 57.849 -0.380 RESID 740 (L): CB 40.819 40.819 41.812 -0.993 RESID 740 (L): H 8.969 8.969 8.658 0.311 RESID 741 (L): N 116.575 116.575 119.450 -2.875 RESID 741 (L): HA 3.837 3.837 3.965 -0.128 RESID 741 (L): C 177.492 177.492 178.932 -1.440 RESID 741 (L): CA 58.264 58.264 58.443 -0.179 RESID 741 (L): CB 41.929 41.929 40.826 1.103 RESID 741 (L): H 7.770 7.770 7.883 -0.113 RESID 742 (E): N 116.865 116.865 118.839 -1.974 RESID 742 (E): HA 3.918 3.918 4.080 -0.162 RESID 742 (E): C 178.252 178.252 179.414 -1.162 RESID 742 (E): CA 59.391 59.391 60.074 -0.683 RESID 742 (E): CB 30.459 30.459 29.306 1.153 RESID 742 (E): H 7.585 7.585 8.472 -0.887 RESID 743 (L): N 122.164 122.164 120.943 1.221 RESID 743 (L): HA 2.028 2.028 3.297 -1.269 RESID 743 (L): C 177.335 177.335 178.308 -0.973 RESID 743 (L): CA 58.771 58.771 57.985 0.786 RESID 743 (L): CB 41.827 41.827 41.682 0.145 RESID 743 (L): H 7.109 7.109 7.407 -0.298 RESID 744 (V): N 119.760 119.760 119.649 0.111 RESID 744 (V): HA 2.853 2.853 3.344 -0.491 RESID 744 (V): C 177.675 177.675 178.063 -0.388 RESID 744 (V): CA 67.113 67.113 67.326 -0.213 RESID 744 (V): CB 31.111 31.111 31.137 -0.026 RESID 744 (V): H 8.113 8.113 8.359 -0.246 RESID 745 (E): N 116.227 116.227 119.140 -2.913 RESID 745 (E): HA 3.762 3.762 3.845 -0.083 RESID 745 (E): C 179.530 179.530 179.149 0.381 RESID 745 (E): CA 59.438 59.438 59.772 -0.334 RESID 745 (E): CB 29.152 29.152 29.495 -0.343 RESID 745 (E): H 8.182 8.182 8.204 -0.022 RESID 746 (Y): N 120.102 120.102 120.837 -0.735 RESID 746 (Y): HA 4.147 4.147 4.068 0.079 RESID 746 (Y): C 179.970 179.970 178.171 1.799 RESID 746 (Y): CA 62.730 62.730 62.164 0.566 RESID 746 (Y): CB 38.888 38.888 38.610 0.278 RESID 746 (Y): H 7.795 7.795 7.910 -0.115 RESID 747 (Y): N 118.508 118.508 117.383 1.125 RESID 747 (Y): HA 5.101 5.101 4.511 0.590 RESID 747 (Y): C 175.885 175.885 178.618 -2.733 RESID 747 (Y): CA 61.177 61.177 61.197 -0.020 RESID 747 (Y): CB 37.043 37.043 37.958 -0.915 RESID 747 (Y): H 7.798 7.798 8.252 -0.454 RESID 748 (Q): N 118.741 118.741 118.924 -0.183 RESID 748 (Q): HA 4.420 4.420 3.769 0.651 RESID 748 (Q): C 177.767 177.767 177.404 0.363 RESID 748 (Q): CA 57.871 57.871 59.126 -1.255 RESID 748 (Q): CB 28.673 28.673 28.582 0.091 RESID 748 (Q): H 7.925 7.925 8.209 -0.284 RESID 749 (C): N 111.312 111.312 113.635 -2.323 RESID 749 (C): HA 4.641 4.641 4.253 0.388 RESID 749 (C): C 173.010 173.010 174.692 -1.682 RESID 749 (C): CA 57.535 57.535 59.255 -1.720 RESID 749 (C): CB 29.179 29.179 29.367 -0.188 RESID 749 (C): H 7.178 7.178 7.267 -0.089 RESID 750 (H): N 120.386 120.386 119.206 1.180 RESID 750 (H): HA 4.368 4.368 4.485 -0.117 RESID 750 (H): C 171.815 171.815 174.351 -2.536 RESID 750 (H): CA 55.168 55.168 55.431 -0.263 RESID 750 (H): CB 29.306 29.306 30.389 -1.083 RESID 750 (H): H 7.540 7.540 7.870 -0.330 RESID 751 (S): N 113.259 113.259 116.621 -3.362 RESID 751 (S): HA 3.812 3.812 4.476 -0.664 RESID 751 (S): C 176.644 176.644 175.978 0.666 RESID 751 (S): CA 58.040 58.040 57.541 0.499 RESID 751 (S): CB 62.954 62.954 63.928 -0.974 RESID 751 (S): H 8.397 8.397 8.623 -0.226 RESID 752 (L): N 127.166 127.166 126.379 0.787 RESID 752 (L): HA 4.140 4.140 4.264 -0.124 RESID 752 (L): C 177.462 177.462 177.853 -0.391 RESID 752 (L): CA 58.300 58.300 57.408 0.892 RESID 752 (L): CB 42.332 42.332 41.603 0.729 RESID 752 (L): H 8.580 8.580 8.497 0.083 RESID 753 (K): N 122.119 122.119 119.321 2.798 RESID 753 (K): HA 4.440 4.440 4.456 -0.016 RESID 753 (K): C 176.253 176.253 179.034 -2.781 RESID 753 (K): CA 57.229 57.229 58.753 -1.524 RESID 753 (K): CB 32.344 32.344 31.514 0.830 RESID 753 (K): H 8.322 8.322 7.707 0.615 RESID 754 (E): N 115.310 115.310 118.686 -3.376 RESID 754 (E): HA 4.137 4.137 4.044 0.093 RESID 754 (E): C 176.704 176.704 177.956 -1.252 RESID 754 (E): CA 58.489 58.489 58.770 -0.281 RESID 754 (E): CB 29.677 29.677 29.188 0.489 RESID 754 (E): H 7.197 7.197 7.861 -0.664 RESID 755 (S): N 113.390 113.390 112.672 0.718 RESID 755 (S): HA 4.583 4.583 4.428 0.155 RESID 755 (S): C 171.185 171.185 174.584 -3.399 RESID 755 (S): CA 59.569 59.569 59.791 -0.222 RESID 755 (S): CB 66.435 66.435 64.665 1.770 RESID 755 (S): H 7.857 7.857 7.597 0.260 RESID 756 (F): N 121.328 121.328 121.186 0.142 RESID 756 (F): HA 4.765 4.765 4.760 0.005 RESID 756 (F): C 175.774 175.774 176.314 -0.540 RESID 756 (F): CA 56.871 56.871 56.253 0.618 RESID 756 (F): CB 39.711 39.711 38.127 1.584 RESID 756 (F): H 8.409 8.409 8.482 -0.073 RESID 757 (K): N 121.656 121.656 125.335 -3.679 RESID 757 (K): HA 4.113 4.113 4.076 0.037 RESID 757 (K): C 177.188 177.188 177.717 -0.529 RESID 757 (K): CA 59.736 59.736 59.467 0.269 RESID 757 (K): CB 32.356 32.356 32.355 0.001 RESID 757 (K): H 8.602 8.602 8.893 -0.291 RESID 758 (Q): N 115.783 115.783 117.200 -1.417 RESID 758 (Q): HA 4.383 4.383 4.216 0.167 RESID 758 (Q): C 175.849 175.849 176.300 -0.451 RESID 758 (Q): CA 55.832 55.832 57.586 -1.754 RESID 758 (Q): CB 28.317 28.317 28.969 -0.652 RESID 758 (Q): H 9.139 9.139 8.532 0.607 RESID 759 (L): N 124.876 124.876 119.214 5.662 RESID 759 (L): HA 3.692 3.692 4.611 -0.919 RESID 759 (L): C 173.219 173.219 175.992 -2.773 RESID 759 (L): CA 52.448 52.448 54.493 -2.045 RESID 759 (L): CB 41.988 41.988 43.605 -1.617 RESID 759 (L): H 7.924 7.924 7.552 0.372 RESID 760 (D): N 119.263 119.263 118.081 1.182 RESID 760 (D): HA 4.567 4.567 4.772 -0.205 RESID 760 (D): C 173.570 173.570 174.373 -0.803 RESID 760 (D): CA 51.875 51.875 53.957 -2.082 RESID 760 (D): CB 39.029 39.029 41.737 -2.708 RESID 760 (D): H 6.564 6.564 8.484 -1.920 RESID 761 (T): N 117.311 117.311 113.851 3.460 RESID 761 (T): HA 4.701 4.701 4.401 0.300 RESID 761 (T): C 172.169 172.169 172.624 -0.455 RESID 761 (T): CA 60.491 60.491 59.669 0.822 RESID 761 (T): CB 69.358 69.358 69.564 -0.206 RESID 761 (T): H 7.699 7.699 7.488 0.211 RESID 762 (T): N 114.211 114.211 113.094 1.117 RESID 762 (T): HA 4.603 4.603 4.482 0.121 RESID 762 (T): C 175.647 175.647 173.355 2.292 RESID 762 (T): CA 60.899 60.899 59.872 1.027 RESID 762 (T): CB 70.981 70.981 72.038 -1.057 RESID 762 (T): H 7.300 7.300 7.868 -0.568 RESID 763 (L): N 117.640 117.640 121.502 -3.862 RESID 763 (L): HA 3.523 3.523 3.851 -0.328 RESID 763 (L): C 174.500 174.500 175.985 -1.485 RESID 763 (L): CA 54.155 54.155 55.118 -0.963 RESID 763 (L): CB 35.747 35.747 40.664 -4.917 RESID 763 (L): H 8.113 8.113 8.116 -0.003 RESID 764 (K): N 127.345 127.345 124.391 2.954 RESID 764 (K): HA 4.011 4.011 4.312 -0.301 RESID 764 (K): C 176.781 176.781 176.212 0.569 RESID 764 (K): CA 59.888 59.888 56.197 3.691 RESID 764 (K): CB 35.223 35.223 35.087 0.136 RESID 764 (K): H 7.181 7.181 7.993 -0.812 RESID 765 (Y): N 115.756 115.756 119.394 -3.638 RESID 765 (Y): HA 5.521 5.521 5.033 0.488 RESID 765 (Y): C 172.106 172.106 173.496 -1.390 RESID 765 (Y): CA 52.621 52.621 54.912 -2.291 RESID 765 (Y): CB 40.518 40.518 37.946 2.572 RESID 765 (Y): H 7.877 7.877 7.567 0.310 RESID 766 (P): HA 3.673 3.673 3.981 -0.308 RESID 766 (P): C 180.696 180.696 176.930 3.766 RESID 766 (P): CA 62.611 62.611 61.957 0.654 RESID 767 (Y): N 122.570 122.570 115.514 7.056 RESID 767 (Y): HA 3.817 3.817 4.205 -0.388 RESID 767 (Y): C 174.769 174.769 176.964 -2.195 RESID 767 (Y): CA 61.183 61.183 59.418 1.765 RESID 767 (Y): CB 37.467 37.467 38.289 -0.822 RESID 767 (Y): H 8.341 8.341 8.131 0.210 RESID 768 (K): N 118.398 118.398 120.383 -1.985 RESID 768 (K): HA 3.942 3.942 3.922 0.020 RESID 768 (K): C 176.453 176.453 176.026 0.427 RESID 768 (K): CA 56.901 56.901 58.689 -1.788 RESID 768 (K): CB 32.581 32.581 32.463 0.118 RESID 768 (K): H 6.790 6.790 7.223 -0.433 RESID 769 (S): N 114.260 114.260 113.613 0.647 RESID 769 (S): HA 4.384 4.384 4.549 -0.165 RESID 769 (S): C 174.124 174.124 173.606 0.518 RESID 769 (S): CA 58.802 58.802 57.560 1.242 RESID 769 (S): CB 64.206 64.206 63.432 0.774 RESID 769 (S): H 7.769 7.769 7.913 -0.144 RESID 770 (R): N 122.485 122.485 124.908 -2.423 RESID 770 (R): HA 4.378 4.378 4.370 0.008 RESID 770 (R): C 175.139 175.139 176.228 -1.089 RESID 770 (R): CA 55.628 55.628 56.020 -0.392 RESID 770 (R): CB 30.935 30.935 31.632 -0.697 RESID 770 (R): H 8.109 8.109 8.435 -0.326 N HA C CA CB H RESID 661 (P): ----- 0.044 ----- ----- ----- ----- RESID 662 (P): ----- -0.099 0.584 0.579 -0.352 ----- RESID 663 (S): -1.614 -0.186 -0.463 0.591 -0.066 -0.045 RESID 664 (R): -0.559 -0.173 0.492 0.297 -0.281 -0.126 RESID 665 (E): 1.537 -0.292 -0.034 1.143 -2.008 0.465 RESID 666 (I): -0.124 -0.287 -1.085 -0.554 0.667 -0.490 RESID 667 (D): -3.339 -0.081 0.497 -1.468 -0.652 -0.584 RESID 668 (Y): 0.388 -0.361 -1.232 1.058 -1.873 -0.053 RESID 669 (T): -1.293 0.828 0.032 0.943 0.867 0.363 RESID 670 (A): -2.480 0.113 0.091 -0.528 0.283 0.277 RESID 671 (Y): 0.238 0.056 1.909 1.000 0.082 0.526 RESID 672 (P): ----- 0.292 -3.516 -0.474 -0.576 ----- RESID 673 (W): -2.765 0.150 0.299 -1.862 3.675 -0.952 RESID 674 (F): 0.380 0.214 0.606 2.847 -0.329 -0.045 RESID 675 (A): -0.344 -0.197 1.441 0.645 0.186 0.545 RESID 676 (G): ----- ----- -0.006 2.692 ----- ----- RESID 677 (N): 5.130 0.170 -0.405 -0.407 -0.714 0.074 RESID 678 (M): 0.741 -0.438 -0.784 1.354 1.010 -0.861 RESID 679 (E): 5.046 -0.197 0.901 0.468 -0.188 0.316 RESID 680 (R): 2.854 -0.652 -0.533 0.976 0.161 0.657 RESID 681 (Q): -1.362 -0.009 -0.242 0.501 -0.404 0.371 RESID 682 (Q): -0.907 -0.012 -0.323 -0.508 -0.195 -1.202 RESID 683 (T): -0.176 -0.261 -0.720 -0.335 -0.540 -0.391 RESID 684 (D): 2.203 -0.134 -0.248 0.613 -0.855 -0.079 RESID 685 (N): -2.251 -0.213 -0.825 0.235 -0.376 -0.085 RESID 686 (L): -1.707 0.155 0.826 -0.182 0.788 -0.252 RESID 687 (L): -1.582 -0.284 -0.688 0.474 1.431 0.124 RESID 688 (K): -2.304 -0.273 -1.459 0.960 -0.096 0.036 RESID 689 (S): -2.350 0.152 -0.483 -1.089 0.015 -0.225 RESID 690 (H): -0.305 0.241 -0.206 -1.299 1.384 0.265 RESID 691 (A): -1.820 -0.417 2.780 0.913 -1.072 -0.095 RESID 692 (S): 2.073 -0.247 -0.186 1.464 0.249 0.535 RESID 693 (G): -1.453 ----- 0.101 -0.340 ----- 0.534 RESID 694 (T): -0.932 0.993 -0.763 -1.139 -0.333 0.565 RESID 695 (Y): -2.164 0.541 -1.505 0.204 2.918 0.069 RESID 696 (L): 1.056 -0.068 -0.441 -0.874 1.230 0.049 RESID 697 (I): 2.543 0.578 -1.610 -0.162 -1.773 0.840 RESID 698 (R): -1.498 0.516 -0.616 -1.578 0.362 0.044 RESID 699 (E): 2.010 0.396 0.884 -0.217 0.619 0.503 RESID 700 (R): -0.803 -0.070 ----- ----- 0.140 0.879 RESID 701 (P): ----- 0.054 ----- 0.492 -0.763 ----- RESID 702 (A): -5.690 -0.274 -0.097 0.705 -0.426 0.387 RESID 703 (E): -1.154 0.028 -0.918 -1.688 0.465 -0.832 RESID 704 (A): -1.021 0.104 1.489 0.978 -0.159 0.683 RESID 705 (E): 2.087 -0.238 0.166 -0.499 -4.495 -0.588 RESID 706 (R): -1.242 -0.381 -0.129 1.038 -1.428 0.068 RESID 707 (F): -2.247 1.124 0.295 -1.775 -0.563 0.353 RESID 708 (A): -2.018 0.303 1.177 0.020 -0.842 0.292 RESID 709 (I): -1.196 -0.011 0.396 0.605 -1.993 0.479 RESID 710 (S): 5.849 0.099 -0.107 1.048 -0.427 0.184 RESID 711 (I): -1.825 0.372 0.263 -2.014 0.222 0.218 RESID 712 (K): 0.719 -0.178 0.215 -0.330 -0.390 0.345 RESID 713 (F): 3.895 0.267 0.763 0.563 -0.974 1.224 RESID 714 (N): 1.679 -0.204 0.017 1.355 -1.019 -0.111 RESID 715 (D): 2.489 0.347 0.297 -0.415 0.460 -0.080 RESID 716 (E): 0.667 0.157 -1.334 -0.403 1.413 0.403 RESID 717 (V): -6.986 0.382 -0.387 -0.372 1.358 -0.121 RESID 718 (K): -1.507 0.014 -0.312 -1.683 0.773 0.684 RESID 719 (H): -1.435 0.212 -0.577 0.230 2.514 0.300 RESID 720 (I): 0.604 0.127 1.466 0.073 3.869 0.469 RESID 721 (K): -1.382 -0.304 -0.806 2.651 1.047 0.538 RESID 722 (V): -0.174 0.172 -0.091 -1.115 -0.683 -0.034 RESID 723 (V): 2.053 -0.630 -0.797 1.683 -0.898 -0.079 RESID 724 (E): 0.497 0.154 0.103 -0.082 -0.195 0.613 RESID 725 (K): 0.291 -0.174 -0.483 0.738 0.262 0.046 RESID 726 (D): 2.660 -0.046 -1.793 -0.699 -0.957 0.449 RESID 727 (N): -8.430 -0.418 0.901 2.206 -2.225 0.369 RESID 728 (W): 1.379 0.053 0.054 1.370 1.483 -0.033 RESID 729 (I): 0.423 0.677 0.997 -0.920 0.843 0.420 RESID 730 (H): -1.516 0.120 -0.878 0.942 0.456 0.183 RESID 731 (I): -3.928 0.522 -0.531 0.111 0.591 0.668 RESID 732 (T): 3.593 0.451 -1.189 -1.671 -1.109 0.424 RESID 733 (E): 4.183 -1.693 0.519 2.292 -0.076 -0.159 RESID 734 (A): -3.264 -0.492 0.469 0.570 -0.471 0.143 RESID 735 (K): -1.520 0.148 -3.336 -1.229 0.256 -0.459 RESID 736 (K): 0.762 0.218 0.143 0.388 0.902 0.135 RESID 737 (F): -2.930 0.255 -0.876 -0.025 1.219 0.397 RESID 738 (D): -0.887 -0.156 -0.126 0.362 -0.421 0.322 RESID 739 (S): -2.065 0.048 0.382 -0.615 1.802 -0.154 RESID 740 (L): -1.062 -0.357 0.008 -0.380 -0.993 0.311 RESID 741 (L): -2.875 -0.128 -1.440 -0.179 1.103 -0.113 RESID 742 (E): -1.974 -0.162 -1.162 -0.683 1.153 -0.887 RESID 743 (L): 1.221 -1.269 -0.973 0.786 0.145 -0.298 RESID 744 (V): 0.111 -0.491 -0.388 -0.213 -0.026 -0.246 RESID 745 (E): -2.913 -0.083 0.381 -0.334 -0.343 -0.022 RESID 746 (Y): -0.735 0.079 1.799 0.566 0.278 -0.115 RESID 747 (Y): 1.125 0.590 -2.733 -0.020 -0.915 -0.454 RESID 748 (Q): -0.183 0.651 0.363 -1.255 0.091 -0.284 RESID 749 (C): -2.323 0.388 -1.682 -1.720 -0.188 -0.089 RESID 750 (H): 1.180 -0.117 -2.536 -0.263 -1.083 -0.330 RESID 751 (S): -3.362 -0.664 0.666 0.499 -0.974 -0.226 RESID 752 (L): 0.787 -0.124 -0.391 0.892 0.729 0.083 RESID 753 (K): 2.798 -0.016 -2.781 -1.524 0.830 0.615 RESID 754 (E): -3.376 0.093 -1.252 -0.281 0.489 -0.664 RESID 755 (S): 0.718 0.155 -3.399 -0.222 1.770 0.260 RESID 756 (F): 0.142 0.005 -0.540 0.618 1.584 -0.073 RESID 757 (K): -3.679 0.037 -0.529 0.269 0.001 -0.291 RESID 758 (Q): -1.417 0.167 -0.451 -1.754 -0.652 0.607 RESID 759 (L): 5.662 -0.919 -2.773 -2.045 -1.617 0.372 RESID 760 (D): 1.182 -0.205 -0.803 -2.082 -2.708 -1.920 RESID 761 (T): 3.460 0.300 -0.455 0.822 -0.206 0.211 RESID 762 (T): 1.117 0.121 2.292 1.027 -1.057 -0.568 RESID 763 (L): -3.862 -0.328 -1.485 -0.963 -4.917 -0.003 RESID 764 (K): 2.954 -0.301 0.569 3.691 0.136 -0.812 RESID 765 (Y): -3.638 0.488 -1.390 -2.291 2.572 0.310 RESID 766 (P): ----- -0.308 3.766 0.654 ----- ----- RESID 767 (Y): 7.056 -0.388 -2.195 1.765 -0.822 0.210 RESID 768 (K): -1.985 0.020 0.427 -1.788 0.118 -0.433 RESID 769 (S): 0.647 -0.165 0.518 1.242 0.774 -0.144 RESID 770 (R): -2.423 0.008 -1.089 -0.392 -0.697 -0.326 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 105 Average Difference: 0.296 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 113 Average Difference: 0.016 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 108 Average Difference: 0.285 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 109 Average Difference: -0.049 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 107 Average Difference: 0.031 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 105 Average Difference: -0.051 +/- 0.475 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.332 1.233 RESID 660 (R): HA 4.630 4.630 4.368 0.262 RESID 660 (R): C 173.529 173.529 174.998 -1.469 RESID 660 (R): CA 53.869 53.869 57.073 -3.204 RESID 660 (R): CB 30.428 30.428 29.536 0.892 RESID 660 (R): H 8.295 8.295 8.464 -0.169 RESID 661 (P): HA 4.672 4.672 4.591 0.081 RESID 662 (P): HA 4.412 4.412 4.568 -0.156 RESID 662 (P): C 177.096 177.096 175.926 1.170 RESID 662 (P): CA 63.296 63.296 62.626 0.671 RESID 662 (P): CB 32.022 32.022 30.718 1.304 RESID 663 (S): N 116.025 116.025 116.956 -0.931 RESID 663 (S): HA 4.374 4.374 4.651 -0.277 RESID 663 (S): C 174.815 174.815 174.212 0.603 RESID 663 (S): CA 58.797 58.797 57.973 0.824 RESID 663 (S): CB 64.024 64.024 62.960 1.064 RESID 663 (S): H 8.406 8.406 8.162 0.244 RESID 664 (R): N 122.062 122.062 121.428 0.634 RESID 664 (R): HA 4.379 4.379 4.416 -0.037 RESID 664 (R): C 175.958 175.958 175.730 0.228 RESID 664 (R): CA 56.136 56.136 56.049 0.087 RESID 664 (R): CB 30.712 30.712 31.588 -0.876 RESID 664 (R): H 8.371 8.371 8.129 0.242 RESID 665 (E): N 122.160 122.160 119.936 2.224 RESID 665 (E): HA 4.313 4.313 4.574 -0.261 RESID 665 (E): C 175.842 175.842 175.472 0.370 RESID 665 (E): CA 56.410 56.410 55.870 0.540 RESID 665 (E): CB 29.972 29.972 31.137 -1.165 RESID 665 (E): H 8.352 8.352 8.169 0.183 RESID 666 (I): N 123.828 123.828 124.106 -0.278 RESID 666 (I): HA 3.840 3.840 3.949 -0.109 RESID 666 (I): C 174.373 174.373 174.895 -0.522 RESID 666 (I): CA 60.927 60.927 61.284 -0.357 RESID 666 (I): CB 39.541 39.541 37.950 1.591 RESID 666 (I): H 7.938 7.938 8.607 -0.669 RESID 667 (D): N 124.338 124.338 128.625 -4.287 RESID 667 (D): HA 4.619 4.619 4.294 0.325 RESID 667 (D): C 177.006 177.006 176.273 0.733 RESID 667 (D): CA 52.052 52.052 54.522 -2.470 RESID 667 (D): CB 40.364 40.364 39.933 0.431 RESID 667 (D): H 8.111 8.111 8.650 -0.539 RESID 668 (Y): N 125.199 125.199 123.406 1.793 RESID 668 (Y): HA 4.188 4.188 4.440 -0.252 RESID 668 (Y): C 175.947 175.947 176.633 -0.686 RESID 668 (Y): CA 60.683 60.683 59.451 1.232 RESID 668 (Y): CB 36.236 36.236 37.512 -1.276 RESID 668 (Y): H 8.495 8.495 7.749 0.746 RESID 669 (T): N 108.617 108.617 112.107 -3.490 RESID 669 (T): HA 4.148 4.148 3.226 0.922 RESID 669 (T): C 175.184 175.184 175.015 0.169 RESID 669 (T): CA 65.022 65.022 64.343 0.679 RESID 669 (T): CB 69.280 69.280 67.332 1.948 RESID 669 (T): H 8.011 8.011 7.405 0.606 RESID 670 (A): N 121.275 121.275 122.516 -1.241 RESID 670 (A): HA 4.076 4.076 3.962 0.114 RESID 670 (A): C 177.815 177.815 177.737 0.078 RESID 670 (A): CA 52.556 52.556 52.938 -0.382 RESID 670 (A): CB 18.874 18.874 18.701 0.173 RESID 670 (A): H 7.411 7.411 7.162 0.249 RESID 671 (Y): N 117.883 117.883 117.685 0.198 RESID 671 (Y): HA 4.301 4.301 4.500 -0.199 RESID 671 (Y): C 176.698 176.698 174.344 2.354 RESID 671 (Y): CA 56.986 56.986 55.197 1.790 RESID 671 (Y): CB 36.815 36.815 37.122 -0.307 RESID 671 (Y): H 7.538 7.538 7.290 0.248 RESID 672 (P): HA 4.356 4.356 4.218 0.138 RESID 672 (P): C 173.452 173.452 177.356 -3.904 RESID 672 (P): CA 64.323 64.323 64.642 -0.319 RESID 672 (P): CB 31.223 31.223 31.918 -0.695 RESID 673 (W): N 110.044 110.044 114.069 -4.025 RESID 673 (W): HA 4.792 4.792 4.599 0.193 RESID 673 (W): C 175.577 175.577 175.570 0.007 RESID 673 (W): CA 53.157 53.157 55.214 -2.057 RESID 673 (W): CB 32.373 32.373 28.655 3.718 RESID 673 (W): H 6.229 6.229 7.506 -1.277 RESID 674 (F): N 123.205 123.205 123.355 -0.150 RESID 674 (F): HA 5.171 5.171 4.416 0.755 RESID 674 (F): C 174.832 174.832 174.514 0.318 RESID 674 (F): CA 59.872 59.872 58.470 1.402 RESID 674 (F): CB 40.208 40.208 39.260 0.948 RESID 674 (F): H 7.625 7.625 7.131 0.494 RESID 675 (A): N 130.669 130.669 130.946 -0.277 RESID 675 (A): HA 4.948 4.948 4.634 0.314 RESID 675 (A): C 177.266 177.266 175.944 1.322 RESID 675 (A): CA 51.268 51.268 50.011 1.257 RESID 675 (A): CB 22.428 22.428 22.028 0.400 RESID 675 (A): H 9.097 9.097 7.840 1.257 RESID 676 (G): C 174.230 174.230 173.937 0.293 RESID 676 (G): CA 46.930 46.930 44.529 2.401 RESID 677 (N): N 124.910 124.910 119.844 5.066 RESID 677 (N): HA 4.894 4.894 4.588 0.306 RESID 677 (N): C 174.597 174.597 174.657 -0.060 RESID 677 (N): CA 52.942 52.942 53.006 -0.064 RESID 677 (N): CB 36.959 36.959 37.472 -0.513 RESID 677 (N): H 8.682 8.682 8.493 0.189 RESID 678 (M): N 122.347 122.347 122.809 -0.462 RESID 678 (M): HA 4.115 4.115 4.461 -0.346 RESID 678 (M): C 175.451 175.451 175.557 -0.106 RESID 678 (M): CA 56.675 56.675 55.435 1.240 RESID 678 (M): CB 35.208 35.208 34.358 0.850 RESID 678 (M): H 7.006 7.006 7.647 -0.641 RESID 679 (E): N 124.989 124.989 121.260 3.729 RESID 679 (E): HA 4.291 4.291 4.305 -0.014 RESID 679 (E): C 178.232 178.232 178.161 0.071 RESID 679 (E): CA 56.127 56.127 56.625 -0.498 RESID 679 (E): CB 30.932 30.932 30.812 0.120 RESID 679 (E): H 8.761 8.761 8.645 0.116 RESID 680 (R): N 125.521 125.521 122.600 2.921 RESID 680 (R): HA 3.336 3.336 4.039 -0.703 RESID 680 (R): C 177.707 177.707 178.552 -0.845 RESID 680 (R): CA 61.044 61.044 60.791 0.253 RESID 680 (R): CB 30.057 30.057 30.056 0.001 RESID 680 (R): H 9.406 9.406 8.889 0.517 RESID 681 (Q): N 117.320 117.320 118.737 -1.417 RESID 681 (Q): HA 4.065 4.065 4.121 -0.056 RESID 681 (Q): C 178.317 178.317 178.458 -0.141 RESID 681 (Q): CA 59.751 59.751 58.988 0.763 RESID 681 (Q): CB 27.784 27.784 28.275 -0.491 RESID 681 (Q): H 9.048 9.048 8.632 0.416 RESID 682 (Q): N 117.909 117.909 119.572 -1.663 RESID 682 (Q): HA 4.121 4.121 4.149 -0.028 RESID 682 (Q): C 178.190 178.190 178.577 -0.387 RESID 682 (Q): CA 58.743 58.743 59.046 -0.303 RESID 682 (Q): CB 28.315 28.315 28.210 0.105 RESID 682 (Q): H 7.182 7.182 8.323 -1.141 RESID 683 (T): N 117.007 117.007 116.347 0.660 RESID 683 (T): HA 3.681 3.681 3.977 -0.296 RESID 683 (T): C 175.786 175.786 176.537 -0.751 RESID 683 (T): CA 67.702 67.702 67.769 -0.067 RESID 683 (T): CB 68.000 68.000 68.397 -0.397 RESID 683 (T): H 7.903 7.903 8.324 -0.421 RESID 684 (D): N 122.824 122.824 121.643 1.181 RESID 684 (D): HA 4.280 4.280 4.461 -0.181 RESID 684 (D): C 178.269 178.269 178.551 -0.282 RESID 684 (D): CA 58.136 58.136 57.245 0.891 RESID 684 (D): CB 40.178 40.178 40.789 -0.611 RESID 684 (D): H 8.430 8.430 8.146 0.284 RESID 685 (N): N 115.634 115.634 118.593 -2.959 RESID 685 (N): HA 4.359 4.359 4.543 -0.184 RESID 685 (N): C 177.065 177.065 178.193 -1.128 RESID 685 (N): CA 55.911 55.911 55.694 0.217 RESID 685 (N): CB 38.506 38.506 38.748 -0.242 RESID 685 (N): H 7.647 7.647 8.130 -0.483 RESID 686 (L): N 120.594 120.594 121.904 -1.310 RESID 686 (L): HA 4.229 4.229 4.075 0.154 RESID 686 (L): C 179.502 179.502 178.507 0.995 RESID 686 (L): CA 57.980 57.980 58.383 -0.403 RESID 686 (L): CB 43.103 43.103 42.271 0.832 RESID 686 (L): H 8.093 8.093 8.566 -0.473 RESID 687 (L): N 115.149 115.149 117.623 -2.474 RESID 687 (L): HA 4.082 4.082 4.176 -0.094 RESID 687 (L): C 178.910 178.910 179.580 -0.670 RESID 687 (L): CA 56.917 56.917 57.391 -0.474 RESID 687 (L): CB 42.898 42.898 41.536 1.362 RESID 687 (L): H 8.386 8.386 8.060 0.326 RESID 688 (K): N 118.086 118.086 118.457 -0.371 RESID 688 (K): HA 3.738 3.738 4.004 -0.266 RESID 688 (K): C 177.312 177.312 178.773 -1.461 RESID 688 (K): CA 60.509 60.509 59.299 1.210 RESID 688 (K): CB 32.090 32.090 32.264 -0.174 RESID 688 (K): H 7.752 7.752 7.804 -0.052 RESID 689 (S): N 111.134 111.134 113.327 -2.193 RESID 689 (S): HA 4.460 4.460 4.266 0.194 RESID 689 (S): C 174.501 174.501 175.268 -0.767 RESID 689 (S): CA 58.559 58.559 60.188 -1.629 RESID 689 (S): CB 63.528 63.528 63.492 0.036 RESID 689 (S): H 7.629 7.629 7.562 0.067 RESID 690 (H): N 120.218 120.218 119.588 0.630 RESID 690 (H): HA 4.656 4.656 4.545 0.111 RESID 690 (H): C 173.855 173.855 174.643 -0.788 RESID 690 (H): CA 56.219 56.219 56.617 -0.398 RESID 690 (H): CB 31.924 31.924 30.578 1.346 RESID 690 (H): H 7.701 7.701 7.407 0.294 RESID 691 (A): N 120.317 120.317 122.314 -1.997 RESID 691 (A): HA 4.331 4.331 4.523 -0.192 RESID 691 (A): C 179.494 179.494 177.020 2.474 RESID 691 (A): CA 51.850 51.850 51.480 0.369 RESID 691 (A): CB 20.045 20.045 20.352 -0.307 RESID 691 (A): H 8.453 8.453 8.614 -0.161 RESID 692 (S): N 117.274 117.274 115.484 1.790 RESID 692 (S): HA 4.089 4.089 4.598 -0.509 RESID 692 (S): C 175.336 175.336 175.619 -0.283 RESID 692 (S): CA 60.531 60.531 60.159 0.372 RESID 692 (S): CB 63.308 63.308 62.514 0.794 RESID 692 (S): H 8.997 8.997 8.765 0.232 RESID 693 (G): N 113.573 113.573 114.826 -1.253 RESID 693 (G): C 174.808 174.808 174.500 0.308 RESID 693 (G): CA 44.859 44.859 45.157 -0.298 RESID 693 (G): H 9.926 9.926 9.117 0.809 RESID 694 (T): N 121.076 121.076 121.605 -0.529 RESID 694 (T): HA 5.962 5.962 4.950 1.012 RESID 694 (T): C 173.297 173.297 173.992 -0.695 RESID 694 (T): CA 63.612 63.612 64.917 -1.305 RESID 694 (T): CB 68.317 68.317 68.577 -0.260 RESID 694 (T): H 8.291 8.291 7.612 0.679 RESID 695 (Y): N 123.616 123.616 124.141 -0.525 RESID 695 (Y): HA 6.041 6.041 5.751 0.290 RESID 695 (Y): C 171.831 171.831 173.375 -1.544 RESID 695 (Y): CA 55.305 55.305 54.840 0.465 RESID 695 (Y): CB 44.359 44.359 42.191 2.168 RESID 695 (Y): H 8.805 8.805 8.902 -0.097 RESID 696 (L): N 115.449 115.449 115.738 -0.289 RESID 696 (L): HA 5.159 5.159 5.232 -0.073 RESID 696 (L): C 174.331 174.331 174.757 -0.426 RESID 696 (L): CA 53.857 53.857 54.870 -1.013 RESID 696 (L): CB 46.893 46.893 45.976 0.917 RESID 696 (L): H 9.105 9.105 8.526 0.579 RESID 697 (I): N 121.911 121.911 121.377 0.534 RESID 697 (I): HA 5.419 5.419 4.863 0.556 RESID 697 (I): C 173.476 173.476 174.926 -1.450 RESID 697 (I): CA 59.925 59.925 60.521 -0.596 RESID 697 (I): CB 38.929 38.929 39.322 -0.393 RESID 697 (I): H 9.313 9.313 8.305 1.008 RESID 698 (R): N 122.878 122.878 124.683 -1.805 RESID 698 (R): HA 5.292 5.292 5.329 -0.037 RESID 698 (R): C 174.308 174.308 175.067 -0.759 RESID 698 (R): CA 51.744 51.744 52.618 -0.874 RESID 698 (R): CB 33.517 33.517 33.631 -0.114 RESID 698 (R): H 9.185 9.185 9.002 0.183 RESID 699 (E): N 122.405 122.405 120.242 2.163 RESID 699 (E): HA 4.897 4.897 4.546 0.351 RESID 699 (E): C 176.242 176.242 175.505 0.737 RESID 699 (E): CA 55.526 55.526 56.336 -0.810 RESID 699 (E): CB 32.133 32.133 31.564 0.569 RESID 699 (E): H 8.634 8.634 8.271 0.363 RESID 700 (R): N 125.045 125.045 125.048 -0.003 RESID 700 (R): HA 4.694 4.694 4.706 -0.012 RESID 700 (R): CB 31.573 31.573 32.442 -0.869 RESID 700 (R): H 8.639 8.639 7.927 0.712 RESID 701 (P): HA 4.414 4.414 4.440 -0.026 RESID 701 (P): CA 63.411 63.411 63.043 0.368 RESID 701 (P): CB 30.498 30.498 32.293 -1.795 RESID 702 (A): N 122.925 122.925 128.113 -5.188 RESID 702 (A): HA 4.322 4.322 4.547 -0.225 RESID 702 (A): C 176.610 176.610 176.728 -0.118 RESID 702 (A): CA 51.802 51.802 51.966 -0.164 RESID 702 (A): CB 20.391 20.391 20.166 0.225 RESID 702 (A): H 7.888 7.888 8.157 -0.269 RESID 703 (E): N 118.799 118.799 120.613 -1.814 RESID 703 (E): HA 4.237 4.237 4.173 0.064 RESID 703 (E): C 176.717 176.717 177.306 -0.589 RESID 703 (E): CA 56.901 56.901 58.449 -1.548 RESID 703 (E): CB 30.086 30.086 29.465 0.622 RESID 703 (E): H 7.947 7.947 8.706 -0.759 RESID 704 (A): N 120.631 120.631 121.139 -0.508 RESID 704 (A): HA 4.415 4.415 4.285 0.130 RESID 704 (A): C 178.411 178.411 177.182 1.229 RESID 704 (A): CA 54.208 54.208 53.234 0.974 RESID 704 (A): CB 19.243 19.243 19.280 -0.037 RESID 704 (A): H 8.643 8.643 7.988 0.655 RESID 705 (E): N 119.341 119.341 117.738 1.603 RESID 705 (E): HA 4.856 4.856 4.665 0.191 RESID 705 (E): C 176.013 176.013 175.921 0.092 RESID 705 (E): CA 54.858 54.858 56.884 -2.026 RESID 705 (E): CB 26.834 26.834 30.257 -3.423 RESID 705 (E): H 7.635 7.635 8.179 -0.544 RESID 706 (R): N 120.355 120.355 121.826 -1.471 RESID 706 (R): HA 3.965 3.965 4.360 -0.395 RESID 706 (R): C 175.117 175.117 175.468 -0.351 RESID 706 (R): CA 58.155 58.155 56.739 1.416 RESID 706 (R): CB 31.691 31.691 33.261 -1.570 RESID 706 (R): H 7.971 7.971 8.314 -0.343 RESID 707 (F): N 112.251 112.251 116.016 -3.765 RESID 707 (F): HA 5.905 5.905 4.700 1.205 RESID 707 (F): C 173.875 173.875 173.263 0.612 RESID 707 (F): CA 54.809 54.809 56.867 -2.058 RESID 707 (F): CB 43.075 43.075 43.614 -0.539 RESID 707 (F): H 7.857 7.857 7.415 0.442 RESID 708 (A): N 118.730 118.730 120.921 -2.191 RESID 708 (A): HA 5.454 5.454 5.246 0.208 RESID 708 (A): C 176.479 176.479 175.229 1.250 RESID 708 (A): CA 50.842 50.842 50.371 0.471 RESID 708 (A): CB 21.718 21.718 22.794 -1.076 RESID 708 (A): H 9.205 9.205 9.229 -0.024 RESID 709 (I): N 120.037 120.037 119.310 0.727 RESID 709 (I): HA 4.746 4.746 4.877 -0.131 RESID 709 (I): C 175.120 175.120 174.769 0.351 RESID 709 (I): CA 60.723 60.723 60.057 0.666 RESID 709 (I): CB 40.300 40.300 42.527 -2.227 RESID 709 (I): H 9.262 9.262 8.496 0.766 RESID 710 (S): N 125.087 125.087 118.993 6.094 RESID 710 (S): HA 5.468 5.468 5.089 0.379 RESID 710 (S): C 172.060 172.060 172.514 -0.454 RESID 710 (S): CA 57.761 57.761 56.799 0.962 RESID 710 (S): CB 65.210 65.210 65.497 -0.287 RESID 710 (S): H 9.205 9.205 8.857 0.348 RESID 711 (I): N 121.753 121.753 125.367 -3.614 RESID 711 (I): HA 5.195 5.195 5.143 0.052 RESID 711 (I): C 173.070 173.070 173.035 0.035 RESID 711 (I): CA 57.755 57.755 59.163 -1.409 RESID 711 (I): CB 43.357 43.357 42.975 0.382 RESID 711 (I): H 8.989 8.989 8.085 0.904 RESID 712 (K): N 128.758 128.758 127.162 1.596 RESID 712 (K): HA 4.787 4.787 5.000 -0.213 RESID 712 (K): C 174.899 174.899 174.707 0.192 RESID 712 (K): CA 54.367 54.367 54.913 -0.545 RESID 712 (K): CB 33.358 33.358 33.176 0.182 RESID 712 (K): H 8.894 8.894 8.356 0.538 RESID 713 (F): N 130.369 130.369 126.961 3.408 RESID 713 (F): HA 4.947 4.947 4.873 0.074 RESID 713 (F): C 174.238 174.238 174.394 -0.156 RESID 713 (F): CA 58.165 58.165 56.878 1.287 RESID 713 (F): CB 41.804 41.804 43.043 -1.239 RESID 713 (F): H 9.464 9.464 8.881 0.583 RESID 714 (N): N 125.719 125.719 124.856 0.863 RESID 714 (N): HA 3.941 3.941 4.020 -0.079 RESID 714 (N): C 174.003 174.003 174.479 -0.476 RESID 714 (N): CA 55.230 55.230 53.731 1.499 RESID 714 (N): CB 36.140 36.140 37.733 -1.593 RESID 714 (N): H 8.411 8.411 8.469 -0.058 RESID 715 (D): N 117.904 117.904 112.999 4.905 RESID 715 (D): HA 4.621 4.621 4.224 0.397 RESID 715 (D): C 174.858 174.858 175.126 -0.268 RESID 715 (D): CA 55.182 55.182 56.072 -0.890 RESID 715 (D): CB 40.886 40.886 40.088 0.798 RESID 715 (D): H 8.542 8.542 8.287 0.255 RESID 716 (E): N 118.707 118.707 115.723 2.984 RESID 716 (E): HA 4.710 4.710 4.598 0.112 RESID 716 (E): C 173.755 173.755 174.377 -0.622 RESID 716 (E): CA 55.047 55.047 54.916 0.132 RESID 716 (E): CB 34.286 34.286 34.488 -0.202 RESID 716 (E): H 7.889 7.889 7.626 0.263 RESID 717 (V): N 120.720 120.720 123.726 -3.006 RESID 717 (V): HA 4.430 4.430 4.435 -0.005 RESID 717 (V): C 175.071 175.071 175.865 -0.794 RESID 717 (V): CA 62.139 62.139 62.157 -0.018 RESID 717 (V): CB 32.071 32.071 31.670 0.401 RESID 717 (V): H 8.536 8.536 8.562 -0.026 RESID 718 (K): N 126.403 126.403 127.060 -0.657 RESID 718 (K): HA 4.555 4.555 4.545 0.010 RESID 718 (K): C 174.578 174.578 174.913 -0.335 RESID 718 (K): CA 53.117 53.117 54.170 -1.053 RESID 718 (K): CB 34.906 34.906 34.714 0.192 RESID 718 (K): H 8.879 8.879 8.449 0.430 RESID 719 (H): N 118.939 118.939 118.194 0.745 RESID 719 (H): HA 5.510 5.510 5.293 0.217 RESID 719 (H): C 174.482 174.482 174.997 -0.515 RESID 719 (H): CA 55.418 55.418 55.416 0.002 RESID 719 (H): CB 35.249 35.249 32.239 3.010 RESID 719 (H): H 8.846 8.846 8.300 0.546 RESID 720 (I): N 124.690 124.690 125.282 -0.592 RESID 720 (I): HA 4.508 4.508 4.354 0.154 RESID 720 (I): C 176.221 176.221 174.886 1.335 RESID 720 (I): CA 60.283 60.283 60.380 -0.097 RESID 720 (I): CB 43.022 43.022 38.923 4.099 RESID 720 (I): H 9.704 9.704 8.882 0.822 RESID 721 (K): N 126.432 126.432 127.636 -1.204 RESID 721 (K): HA 4.135 4.135 4.383 -0.248 RESID 721 (K): C 174.783 174.783 175.537 -0.754 RESID 721 (K): CA 58.478 58.478 56.498 1.980 RESID 721 (K): CB 33.853 33.853 32.910 0.943 RESID 721 (K): H 9.100 9.100 8.625 0.475 RESID 722 (V): N 123.306 123.306 122.734 0.572 RESID 722 (V): HA 4.258 4.258 4.297 -0.039 RESID 722 (V): C 174.284 174.284 174.731 -0.447 RESID 722 (V): CA 61.293 61.293 61.931 -0.638 RESID 722 (V): CB 32.546 32.546 33.240 -0.695 RESID 722 (V): H 8.441 8.441 8.272 0.169 RESID 723 (V): N 126.508 126.508 127.004 -0.496 RESID 723 (V): HA 4.282 4.282 4.614 -0.332 RESID 723 (V): C 174.127 174.127 174.282 -0.155 RESID 723 (V): CA 61.600 61.600 60.841 0.759 RESID 723 (V): CB 33.717 33.717 34.074 -0.357 RESID 723 (V): H 8.462 8.462 8.548 -0.086 RESID 724 (E): N 126.016 126.016 128.988 -2.972 RESID 724 (E): HA 5.226 5.226 5.140 0.086 RESID 724 (E): C 175.409 175.409 174.824 0.585 RESID 724 (E): CA 54.751 54.751 54.602 0.149 RESID 724 (E): CB 32.457 32.457 31.776 0.681 RESID 724 (E): H 8.619 8.619 8.105 0.514 RESID 725 (K): N 125.813 125.813 124.704 1.109 RESID 725 (K): HA 4.497 4.497 4.498 -0.001 RESID 725 (K): C 175.635 175.635 175.243 0.392 RESID 725 (K): CA 56.423 56.423 55.885 0.539 RESID 725 (K): CB 35.298 35.298 35.240 0.058 RESID 725 (K): H 8.740 8.740 8.289 0.451 RESID 726 (D): N 126.958 126.958 122.202 4.756 RESID 726 (D): HA 4.231 4.231 4.224 0.007 RESID 726 (D): C 174.341 174.341 175.040 -0.699 RESID 726 (D): CA 56.253 56.253 55.461 0.792 RESID 726 (D): CB 39.499 39.499 39.484 0.014 RESID 726 (D): H 9.499 9.499 9.007 0.492 RESID 727 (N): N 110.214 110.214 112.209 -1.995 RESID 727 (N): HA 4.265 4.265 4.166 0.099 RESID 727 (N): C 173.779 173.779 173.102 0.677 RESID 727 (N): CA 54.689 54.689 54.658 0.031 RESID 727 (N): CB 37.488 37.488 37.334 0.154 RESID 727 (N): H 8.348 8.348 8.405 -0.057 RESID 728 (W): N 119.007 119.007 115.450 3.557 RESID 728 (W): HA 5.390 5.390 5.248 0.142 RESID 728 (W): C 174.779 174.779 174.981 -0.202 RESID 728 (W): CA 56.826 56.826 55.360 1.466 RESID 728 (W): CB 33.555 33.555 32.427 1.128 RESID 728 (W): H 8.063 8.063 7.471 0.592 RESID 729 (I): N 122.016 122.016 122.227 -0.211 RESID 729 (I): HA 5.600 5.600 4.867 0.733 RESID 729 (I): C 175.184 175.184 174.121 1.063 RESID 729 (I): CA 58.854 58.854 59.428 -0.574 RESID 729 (I): CB 41.596 41.596 40.843 0.753 RESID 729 (I): H 9.378 9.378 9.403 -0.025 RESID 730 (H): N 121.306 121.306 123.683 -2.377 RESID 730 (H): HA 5.218 5.218 5.155 0.063 RESID 730 (H): C 173.714 173.714 174.290 -0.576 RESID 730 (H): CA 56.642 56.642 55.776 0.866 RESID 730 (H): CB 32.505 32.505 31.586 0.919 RESID 730 (H): H 9.048 9.048 8.176 0.872 RESID 731 (I): N 112.643 112.643 115.138 -2.495 RESID 731 (I): HA 4.937 4.937 4.535 0.402 RESID 731 (I): C 175.442 175.442 175.552 -0.110 RESID 731 (I): CA 62.678 62.678 62.115 0.563 RESID 731 (I): CB 39.406 39.406 39.047 0.359 RESID 731 (I): H 9.499 9.499 8.532 0.967 RESID 732 (T): N 115.752 115.752 109.834 5.918 RESID 732 (T): HA 4.812 4.812 4.633 0.179 RESID 732 (T): C 173.575 173.575 174.552 -0.977 RESID 732 (T): CA 58.650 58.650 59.677 -1.027 RESID 732 (T): CB 70.177 70.177 71.880 -1.703 RESID 732 (T): H 8.364 8.364 7.486 0.878 RESID 733 (E): N 124.910 124.910 119.745 5.165 RESID 733 (E): HA 2.973 2.973 4.150 -1.177 RESID 733 (E): C 175.609 175.609 175.687 -0.078 RESID 733 (E): CA 58.662 58.662 56.254 2.408 RESID 733 (E): CB 28.963 28.963 28.814 0.149 RESID 733 (E): H 8.754 8.754 8.821 -0.067 RESID 734 (A): N 117.847 117.847 121.107 -3.260 RESID 734 (A): HA 3.940 3.940 4.311 -0.371 RESID 734 (A): C 177.033 177.033 177.278 -0.245 RESID 734 (A): CA 53.174 53.174 52.846 0.327 RESID 734 (A): CB 19.493 19.493 20.398 -0.905 RESID 734 (A): H 7.538 7.538 7.651 -0.113 RESID 735 (K): N 119.518 119.518 118.424 1.094 RESID 735 (K): HA 4.111 4.111 4.381 -0.270 RESID 735 (K): C 171.953 171.953 173.780 -1.827 RESID 735 (K): CA 54.699 54.699 54.982 -0.283 RESID 735 (K): CB 33.285 33.285 35.386 -2.100 RESID 735 (K): H 7.326 7.326 7.818 -0.492 RESID 736 (K): N 123.200 123.200 118.316 4.884 RESID 736 (K): HA 4.731 4.731 4.424 0.307 RESID 736 (K): C 175.123 175.123 174.730 0.393 RESID 736 (K): CA 55.110 55.110 54.705 0.405 RESID 736 (K): CB 34.970 34.970 34.515 0.455 RESID 736 (K): H 7.893 7.893 7.724 0.169 RESID 737 (F): N 117.916 117.916 118.694 -0.778 RESID 737 (F): HA 4.994 4.994 4.773 0.221 RESID 737 (F): C 175.595 175.595 175.414 0.181 RESID 737 (F): CA 56.941 56.941 56.792 0.149 RESID 737 (F): CB 43.413 43.413 43.140 0.273 RESID 737 (F): H 9.121 9.121 8.613 0.508 RESID 738 (D): N 119.341 119.341 119.516 -0.175 RESID 738 (D): HA 4.749 4.749 5.166 -0.417 RESID 738 (D): C 176.035 176.035 176.209 -0.174 RESID 738 (D): CA 55.712 55.712 55.055 0.657 RESID 738 (D): CB 41.709 41.709 42.011 -0.302 RESID 738 (D): H 9.377 9.377 8.864 0.513 RESID 739 (S): N 108.518 108.518 111.512 -2.994 RESID 739 (S): HA 4.694 4.694 4.821 -0.127 RESID 739 (S): C 173.791 173.791 174.150 -0.359 RESID 739 (S): CA 57.049 57.049 57.157 -0.108 RESID 739 (S): CB 66.839 66.839 65.815 1.024 RESID 739 (S): H 7.447 7.447 7.727 -0.280 RESID 740 (L): N 122.626 122.626 124.293 -1.667 RESID 740 (L): HA 3.811 3.811 4.097 -0.286 RESID 740 (L): C 177.172 177.172 178.048 -0.876 RESID 740 (L): CA 57.469 57.469 58.162 -0.693 RESID 740 (L): CB 40.819 40.819 42.211 -1.391 RESID 740 (L): H 8.969 8.969 8.944 0.025 RESID 741 (L): N 116.575 116.575 120.379 -3.804 RESID 741 (L): HA 3.837 3.837 3.902 -0.065 RESID 741 (L): C 177.492 177.492 178.059 -0.567 RESID 741 (L): CA 58.264 58.264 59.197 -0.933 RESID 741 (L): CB 41.929 41.929 41.787 0.142 RESID 741 (L): H 7.770 7.770 7.901 -0.131 RESID 742 (E): N 116.865 116.865 118.518 -1.653 RESID 742 (E): HA 3.918 3.918 4.023 -0.105 RESID 742 (E): C 178.252 178.252 178.467 -0.215 RESID 742 (E): CA 59.391 59.391 59.522 -0.131 RESID 742 (E): CB 30.459 30.459 29.045 1.414 RESID 742 (E): H 7.585 7.585 7.909 -0.324 RESID 743 (L): N 122.164 122.164 120.488 1.676 RESID 743 (L): HA 2.028 2.028 2.541 -0.513 RESID 743 (L): C 177.335 177.335 178.287 -0.952 RESID 743 (L): CA 58.771 58.771 57.753 1.018 RESID 743 (L): CB 41.827 41.827 41.726 0.101 RESID 743 (L): H 7.109 7.109 7.081 0.028 RESID 744 (V): N 119.760 119.760 118.706 1.054 RESID 744 (V): HA 2.853 2.853 3.306 -0.453 RESID 744 (V): C 177.675 177.675 178.447 -0.772 RESID 744 (V): CA 67.113 67.113 65.750 1.363 RESID 744 (V): CB 31.111 31.111 30.085 1.026 RESID 744 (V): H 8.113 8.113 8.297 -0.184 RESID 745 (E): N 116.227 116.227 119.172 -2.945 RESID 745 (E): HA 3.762 3.762 3.819 -0.057 RESID 745 (E): C 179.530 179.530 179.231 0.299 RESID 745 (E): CA 59.438 59.438 59.123 0.315 RESID 745 (E): CB 29.152 29.152 29.200 -0.048 RESID 745 (E): H 8.182 8.182 8.166 0.016 RESID 746 (Y): N 120.102 120.102 120.032 0.070 RESID 746 (Y): HA 4.147 4.147 3.816 0.331 RESID 746 (Y): C 179.970 179.970 178.148 1.822 RESID 746 (Y): CA 62.730 62.730 62.261 0.469 RESID 746 (Y): CB 38.888 38.888 38.419 0.470 RESID 746 (Y): H 7.795 7.795 8.311 -0.516 RESID 747 (Y): N 118.508 118.508 117.555 0.953 RESID 747 (Y): HA 5.101 5.101 4.346 0.755 RESID 747 (Y): C 175.885 175.885 178.491 -2.606 RESID 747 (Y): CA 61.177 61.177 61.503 -0.326 RESID 747 (Y): CB 37.043 37.043 38.077 -1.034 RESID 747 (Y): H 7.798 7.798 8.276 -0.478 RESID 748 (Q): N 118.741 118.741 117.558 1.183 RESID 748 (Q): HA 4.420 4.420 3.844 0.576 RESID 748 (Q): C 177.767 177.767 176.641 1.126 RESID 748 (Q): CA 57.871 57.871 58.467 -0.596 RESID 748 (Q): CB 28.673 28.673 28.625 0.048 RESID 748 (Q): H 7.925 7.925 8.016 -0.091 RESID 749 (C): N 111.312 111.312 113.949 -2.637 RESID 749 (C): HA 4.641 4.641 4.420 0.221 RESID 749 (C): C 173.010 173.010 174.823 -1.813 RESID 749 (C): CA 57.535 57.535 59.468 -1.933 RESID 749 (C): CB 29.179 29.179 30.013 -0.834 RESID 749 (C): H 7.178 7.178 7.107 0.071 RESID 750 (H): N 120.386 120.386 119.232 1.154 RESID 750 (H): HA 4.368 4.368 4.572 -0.204 RESID 750 (H): C 171.815 171.815 174.505 -2.690 RESID 750 (H): CA 55.168 55.168 54.465 0.702 RESID 750 (H): CB 29.306 29.306 30.511 -1.205 RESID 750 (H): H 7.540 7.540 7.774 -0.234 RESID 751 (S): N 113.259 113.259 117.336 -4.077 RESID 751 (S): HA 3.812 3.812 4.316 -0.504 RESID 751 (S): C 176.644 176.644 175.537 1.107 RESID 751 (S): CA 58.040 58.040 58.880 -0.840 RESID 751 (S): CB 62.954 62.954 64.035 -1.081 RESID 751 (S): H 8.397 8.397 8.772 -0.375 RESID 752 (L): N 127.166 127.166 123.512 3.654 RESID 752 (L): HA 4.140 4.140 4.565 -0.425 RESID 752 (L): C 177.462 177.462 177.666 -0.204 RESID 752 (L): CA 58.300 58.300 55.398 2.902 RESID 752 (L): CB 42.332 42.332 41.421 0.911 RESID 752 (L): H 8.580 8.580 8.669 -0.089 RESID 753 (K): N 122.119 122.119 118.547 3.572 RESID 753 (K): HA 4.440 4.440 4.584 -0.144 RESID 753 (K): C 176.253 176.253 178.086 -1.833 RESID 753 (K): CA 57.229 57.229 58.139 -0.910 RESID 753 (K): CB 32.344 32.344 31.880 0.464 RESID 753 (K): H 8.322 8.322 8.235 0.087 RESID 754 (E): N 115.310 115.310 119.561 -4.251 RESID 754 (E): HA 4.137 4.137 4.039 0.098 RESID 754 (E): C 176.704 176.704 177.911 -1.207 RESID 754 (E): CA 58.489 58.489 58.726 -0.237 RESID 754 (E): CB 29.677 29.677 29.201 0.476 RESID 754 (E): H 7.197 7.197 8.221 -1.024 RESID 755 (S): N 113.390 113.390 113.241 0.149 RESID 755 (S): HA 4.583 4.583 4.361 0.222 RESID 755 (S): C 171.185 171.185 174.394 -3.209 RESID 755 (S): CA 59.569 59.569 59.825 -0.256 RESID 755 (S): CB 66.435 66.435 64.103 2.332 RESID 755 (S): H 7.857 7.857 8.155 -0.298 RESID 756 (F): N 121.328 121.328 121.159 0.169 RESID 756 (F): HA 4.765 4.765 4.798 -0.033 RESID 756 (F): C 175.774 175.774 175.637 0.137 RESID 756 (F): CA 56.871 56.871 54.592 2.279 RESID 756 (F): CB 39.711 39.711 37.843 1.868 RESID 756 (F): H 8.409 8.409 7.837 0.572 RESID 757 (K): N 121.656 121.656 124.272 -2.616 RESID 757 (K): HA 4.113 4.113 4.190 -0.077 RESID 757 (K): C 177.188 177.188 177.782 -0.594 RESID 757 (K): CA 59.736 59.736 58.940 0.796 RESID 757 (K): CB 32.356 32.356 32.014 0.342 RESID 757 (K): H 8.602 8.602 8.813 -0.211 RESID 758 (Q): N 115.783 115.783 116.679 -0.896 RESID 758 (Q): HA 4.383 4.383 4.207 0.176 RESID 758 (Q): C 175.849 175.849 176.748 -0.899 RESID 758 (Q): CA 55.832 55.832 57.706 -1.874 RESID 758 (Q): CB 28.317 28.317 29.037 -0.720 RESID 758 (Q): H 9.139 9.139 8.586 0.553 RESID 759 (L): N 124.876 124.876 118.220 6.656 RESID 759 (L): HA 3.692 3.692 4.769 -1.077 RESID 759 (L): C 173.219 173.219 175.435 -2.216 RESID 759 (L): CA 52.448 52.448 54.441 -1.993 RESID 759 (L): CB 41.988 41.988 44.706 -2.719 RESID 759 (L): H 7.924 7.924 7.726 0.198 RESID 760 (D): N 119.263 119.263 117.015 2.248 RESID 760 (D): HA 4.567 4.567 4.805 -0.238 RESID 760 (D): C 173.570 173.570 174.477 -0.907 RESID 760 (D): CA 51.875 51.875 54.191 -2.316 RESID 760 (D): CB 39.029 39.029 41.065 -2.036 RESID 760 (D): H 6.564 6.564 8.642 -2.078 RESID 761 (T): N 117.311 117.311 113.616 3.695 RESID 761 (T): HA 4.701 4.701 4.547 0.154 RESID 761 (T): C 172.169 172.169 172.714 -0.545 RESID 761 (T): CA 60.491 60.491 59.896 0.595 RESID 761 (T): CB 69.358 69.358 69.390 -0.032 RESID 761 (T): H 7.699 7.699 7.469 0.230 RESID 762 (T): N 114.211 114.211 113.131 1.080 RESID 762 (T): HA 4.603 4.603 4.466 0.137 RESID 762 (T): C 175.647 175.647 173.642 2.005 RESID 762 (T): CA 60.899 60.899 60.363 0.536 RESID 762 (T): CB 70.981 70.981 71.773 -0.792 RESID 762 (T): H 7.300 7.300 7.847 -0.547 RESID 763 (L): N 117.640 117.640 122.413 -4.773 RESID 763 (L): HA 3.523 3.523 3.696 -0.173 RESID 763 (L): C 174.500 174.500 176.681 -2.181 RESID 763 (L): CA 54.155 54.155 54.727 -0.573 RESID 763 (L): CB 35.747 35.747 38.953 -3.206 RESID 763 (L): H 8.113 8.113 8.628 -0.515 RESID 764 (K): N 127.345 127.345 123.150 4.195 RESID 764 (K): HA 4.011 4.011 3.876 0.135 RESID 764 (K): C 176.781 176.781 176.704 0.077 RESID 764 (K): CA 59.888 59.888 58.327 1.561 RESID 764 (K): CB 35.223 35.223 33.011 2.212 RESID 764 (K): H 7.181 7.181 8.077 -0.896 RESID 765 (Y): N 115.756 115.756 115.790 -0.034 RESID 765 (Y): HA 5.521 5.521 4.911 0.610 RESID 765 (Y): C 172.106 172.106 172.744 -0.638 RESID 765 (Y): CA 52.621 52.621 55.008 -2.387 RESID 765 (Y): CB 40.518 40.518 39.073 1.445 RESID 765 (Y): H 7.877 7.877 7.606 0.271 RESID 766 (P): HA 3.673 3.673 4.279 -0.606 RESID 766 (P): C 180.696 180.696 176.984 3.712 RESID 766 (P): CA 62.611 62.611 61.796 0.815 RESID 767 (Y): N 122.570 122.570 115.791 6.779 RESID 767 (Y): HA 3.817 3.817 4.132 -0.315 RESID 767 (Y): C 174.769 174.769 176.512 -1.743 RESID 767 (Y): CA 61.183 61.183 59.993 1.190 RESID 767 (Y): CB 37.467 37.467 38.120 -0.653 RESID 767 (Y): H 8.341 8.341 8.221 0.120 RESID 768 (K): N 118.398 118.398 117.673 0.725 RESID 768 (K): HA 3.942 3.942 3.931 0.011 RESID 768 (K): C 176.453 176.453 175.900 0.553 RESID 768 (K): CA 56.901 56.901 56.331 0.570 RESID 768 (K): CB 32.581 32.581 32.797 -0.216 RESID 768 (K): H 6.790 6.790 7.050 -0.260 RESID 769 (S): N 114.260 114.260 114.627 -0.367 RESID 769 (S): HA 4.384 4.384 4.236 0.148 RESID 769 (S): C 174.124 174.124 173.358 0.766 RESID 769 (S): CA 58.802 58.802 58.641 0.161 RESID 769 (S): CB 64.206 64.206 63.464 0.742 RESID 769 (S): H 7.769 7.769 7.838 -0.069 RESID 770 (R): N 122.485 122.485 123.651 -1.166 RESID 770 (R): HA 4.378 4.378 4.392 -0.014 RESID 770 (R): C 175.139 175.139 176.573 -1.434 RESID 770 (R): CA 55.628 55.628 55.348 0.280 RESID 770 (R): CB 30.935 30.935 31.288 -0.353 RESID 770 (R): H 8.109 8.109 8.408 -0.299 N HA C CA CB H RESID 661 (P): ----- 0.081 ----- ----- ----- ----- RESID 662 (P): ----- -0.156 1.170 0.671 1.304 ----- RESID 663 (S): -0.931 -0.277 0.603 0.824 1.064 0.244 RESID 664 (R): 0.634 -0.037 0.228 0.087 -0.876 0.242 RESID 665 (E): 2.224 -0.261 0.370 0.540 -1.165 0.183 RESID 666 (I): -0.278 -0.109 -0.522 -0.357 1.591 -0.669 RESID 667 (D): -4.287 0.325 0.733 -2.470 0.431 -0.539 RESID 668 (Y): 1.793 -0.252 -0.686 1.232 -1.276 0.746 RESID 669 (T): -3.490 0.922 0.169 0.679 1.948 0.606 RESID 670 (A): -1.241 0.114 0.078 -0.382 0.173 0.249 RESID 671 (Y): 0.198 -0.199 2.354 1.790 -0.307 0.248 RESID 672 (P): ----- 0.138 -3.904 -0.319 -0.695 ----- RESID 673 (W): -4.025 0.193 0.007 -2.057 3.718 -1.277 RESID 674 (F): -0.150 0.755 0.318 1.402 0.948 0.494 RESID 675 (A): -0.277 0.314 1.322 1.257 0.400 1.257 RESID 676 (G): ----- ----- 0.293 2.401 ----- ----- RESID 677 (N): 5.066 0.306 -0.060 -0.064 -0.513 0.189 RESID 678 (M): -0.462 -0.346 -0.106 1.240 0.850 -0.641 RESID 679 (E): 3.729 -0.014 0.071 -0.498 0.120 0.116 RESID 680 (R): 2.921 -0.703 -0.845 0.253 0.001 0.517 RESID 681 (Q): -1.417 -0.056 -0.141 0.763 -0.491 0.416 RESID 682 (Q): -1.663 -0.028 -0.387 -0.303 0.105 -1.141 RESID 683 (T): 0.660 -0.296 -0.751 -0.067 -0.397 -0.421 RESID 684 (D): 1.181 -0.181 -0.282 0.891 -0.611 0.284 RESID 685 (N): -2.959 -0.184 -1.128 0.217 -0.242 -0.483 RESID 686 (L): -1.310 0.154 0.995 -0.403 0.832 -0.473 RESID 687 (L): -2.474 -0.094 -0.670 -0.474 1.362 0.326 RESID 688 (K): -0.371 -0.266 -1.461 1.210 -0.174 -0.052 RESID 689 (S): -2.193 0.194 -0.767 -1.629 0.036 0.067 RESID 690 (H): 0.630 0.111 -0.788 -0.398 1.346 0.294 RESID 691 (A): -1.997 -0.192 2.474 0.369 -0.307 -0.161 RESID 692 (S): 1.790 -0.509 -0.283 0.372 0.794 0.232 RESID 693 (G): -1.253 ----- 0.308 -0.298 ----- 0.809 RESID 694 (T): -0.529 1.012 -0.695 -1.305 -0.260 0.679 RESID 695 (Y): -0.525 0.290 -1.544 0.465 2.168 -0.097 RESID 696 (L): -0.289 -0.073 -0.426 -1.013 0.917 0.579 RESID 697 (I): 0.534 0.556 -1.450 -0.596 -0.393 1.008 RESID 698 (R): -1.805 -0.037 -0.759 -0.874 -0.114 0.183 RESID 699 (E): 2.163 0.351 0.737 -0.810 0.569 0.363 RESID 700 (R): -0.003 -0.012 ----- ----- -0.869 0.712 RESID 701 (P): ----- -0.026 ----- 0.368 -1.795 ----- RESID 702 (A): -5.188 -0.225 -0.118 -0.164 0.225 -0.269 RESID 703 (E): -1.814 0.064 -0.589 -1.548 0.622 -0.759 RESID 704 (A): -0.508 0.130 1.229 0.974 -0.037 0.655 RESID 705 (E): 1.603 0.191 0.092 -2.026 -3.423 -0.544 RESID 706 (R): -1.471 -0.395 -0.351 1.416 -1.570 -0.343 RESID 707 (F): -3.765 1.205 0.612 -2.058 -0.539 0.442 RESID 708 (A): -2.191 0.208 1.250 0.471 -1.076 -0.024 RESID 709 (I): 0.727 -0.131 0.351 0.666 -2.227 0.766 RESID 710 (S): 6.094 0.379 -0.454 0.962 -0.287 0.348 RESID 711 (I): -3.614 0.052 0.035 -1.409 0.382 0.904 RESID 712 (K): 1.596 -0.213 0.192 -0.545 0.182 0.538 RESID 713 (F): 3.408 0.074 -0.156 1.287 -1.239 0.583 RESID 714 (N): 0.863 -0.079 -0.476 1.499 -1.593 -0.058 RESID 715 (D): 4.905 0.397 -0.268 -0.890 0.798 0.255 RESID 716 (E): 2.984 0.112 -0.622 0.132 -0.202 0.263 RESID 717 (V): -3.006 -0.005 -0.794 -0.018 0.401 -0.026 RESID 718 (K): -0.657 0.010 -0.335 -1.053 0.192 0.430 RESID 719 (H): 0.745 0.217 -0.515 0.002 3.010 0.546 RESID 720 (I): -0.592 0.154 1.335 -0.097 4.099 0.822 RESID 721 (K): -1.204 -0.248 -0.754 1.980 0.943 0.475 RESID 722 (V): 0.572 -0.039 -0.447 -0.638 -0.695 0.169 RESID 723 (V): -0.496 -0.332 -0.155 0.759 -0.357 -0.086 RESID 724 (E): -2.972 0.086 0.585 0.149 0.681 0.514 RESID 725 (K): 1.109 -0.001 0.392 0.539 0.058 0.451 RESID 726 (D): 4.756 0.007 -0.699 0.792 0.014 0.492 RESID 727 (N): -1.995 0.099 0.677 0.031 0.154 -0.057 RESID 728 (W): 3.557 0.142 -0.202 1.466 1.128 0.592 RESID 729 (I): -0.211 0.733 1.063 -0.574 0.753 -0.025 RESID 730 (H): -2.377 0.063 -0.576 0.866 0.919 0.872 RESID 731 (I): -2.495 0.402 -0.110 0.563 0.359 0.967 RESID 732 (T): 5.918 0.179 -0.977 -1.027 -1.703 0.878 RESID 733 (E): 5.165 -1.177 -0.078 2.408 0.149 -0.067 RESID 734 (A): -3.260 -0.371 -0.245 0.327 -0.905 -0.113 RESID 735 (K): 1.094 -0.270 -1.827 -0.283 -2.100 -0.492 RESID 736 (K): 4.884 0.307 0.393 0.405 0.455 0.169 RESID 737 (F): -0.778 0.221 0.181 0.149 0.273 0.508 RESID 738 (D): -0.175 -0.417 -0.174 0.657 -0.302 0.513 RESID 739 (S): -2.994 -0.127 -0.359 -0.108 1.024 -0.280 RESID 740 (L): -1.667 -0.286 -0.876 -0.693 -1.391 0.025 RESID 741 (L): -3.804 -0.065 -0.567 -0.933 0.142 -0.131 RESID 742 (E): -1.653 -0.105 -0.215 -0.131 1.414 -0.324 RESID 743 (L): 1.676 -0.513 -0.952 1.018 0.101 0.028 RESID 744 (V): 1.054 -0.453 -0.772 1.363 1.026 -0.184 RESID 745 (E): -2.945 -0.057 0.299 0.315 -0.048 0.016 RESID 746 (Y): 0.070 0.331 1.822 0.469 0.470 -0.516 RESID 747 (Y): 0.953 0.755 -2.606 -0.326 -1.034 -0.478 RESID 748 (Q): 1.183 0.576 1.126 -0.596 0.048 -0.091 RESID 749 (C): -2.637 0.221 -1.813 -1.933 -0.834 0.071 RESID 750 (H): 1.154 -0.204 -2.690 0.702 -1.205 -0.234 RESID 751 (S): -4.077 -0.504 1.107 -0.840 -1.081 -0.375 RESID 752 (L): 3.654 -0.425 -0.204 2.902 0.911 -0.089 RESID 753 (K): 3.572 -0.144 -1.833 -0.910 0.464 0.087 RESID 754 (E): -4.251 0.098 -1.207 -0.237 0.476 -1.024 RESID 755 (S): 0.149 0.222 -3.209 -0.256 2.332 -0.298 RESID 756 (F): 0.169 -0.033 0.137 2.279 1.868 0.572 RESID 757 (K): -2.616 -0.077 -0.594 0.796 0.342 -0.211 RESID 758 (Q): -0.896 0.176 -0.899 -1.874 -0.720 0.553 RESID 759 (L): 6.656 -1.077 -2.216 -1.993 -2.719 0.198 RESID 760 (D): 2.248 -0.238 -0.907 -2.316 -2.036 -2.078 RESID 761 (T): 3.695 0.154 -0.545 0.595 -0.032 0.230 RESID 762 (T): 1.080 0.137 2.005 0.536 -0.792 -0.547 RESID 763 (L): -4.773 -0.173 -2.181 -0.573 -3.206 -0.515 RESID 764 (K): 4.195 0.135 0.077 1.561 2.212 -0.896 RESID 765 (Y): -0.034 0.610 -0.638 -2.387 1.445 0.271 RESID 766 (P): ----- -0.606 3.712 0.815 ----- ----- RESID 767 (Y): 6.779 -0.315 -1.743 1.190 -0.653 0.120 RESID 768 (K): 0.725 0.011 0.553 0.570 -0.216 -0.260 RESID 769 (S): -0.367 0.148 0.766 0.161 0.742 -0.069 RESID 770 (R): -1.166 -0.014 -1.434 0.280 -0.353 -0.299 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 105 Average Difference: -0.068 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 113 Average Difference: -0.015 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 108 Average Difference: 0.243 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 109 Average Difference: -0.047 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 107 Average Difference: -0.068 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 105 Average Difference: -0.081 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.371 1.194 RESID 660 (R): HA 4.630 4.630 4.535 0.095 RESID 660 (R): C 173.529 173.529 174.719 -1.190 RESID 660 (R): CA 53.869 53.869 56.612 -2.743 RESID 660 (R): CB 30.428 30.428 30.024 0.404 RESID 660 (R): H 8.295 8.295 8.119 0.176 RESID 661 (P): HA 4.672 4.672 4.729 -0.057 RESID 662 (P): HA 4.412 4.412 4.525 -0.113 RESID 662 (P): C 177.096 177.096 176.356 0.740 RESID 662 (P): CA 63.296 63.296 62.921 0.375 RESID 662 (P): CB 32.022 32.022 32.364 -0.342 RESID 663 (S): N 116.025 116.025 119.414 -3.389 RESID 663 (S): HA 4.374 4.374 4.591 -0.217 RESID 663 (S): C 174.815 174.815 174.467 0.348 RESID 663 (S): CA 58.797 58.797 57.893 0.904 RESID 663 (S): CB 64.024 64.024 64.017 0.007 RESID 663 (S): H 8.406 8.406 8.457 -0.051 RESID 664 (R): N 122.062 122.062 124.623 -2.561 RESID 664 (R): HA 4.379 4.379 4.564 -0.185 RESID 664 (R): C 175.958 175.958 175.587 0.371 RESID 664 (R): CA 56.136 56.136 55.900 0.236 RESID 664 (R): CB 30.712 30.712 30.576 0.136 RESID 664 (R): H 8.371 8.371 8.704 -0.333 RESID 665 (E): N 122.160 122.160 118.260 3.900 RESID 665 (E): HA 4.313 4.313 4.568 -0.255 RESID 665 (E): C 175.842 175.842 175.008 0.834 RESID 665 (E): CA 56.410 56.410 54.737 1.673 RESID 665 (E): CB 29.972 29.972 32.492 -2.520 RESID 665 (E): H 8.352 8.352 8.112 0.240 RESID 666 (I): N 123.828 123.828 122.034 1.794 RESID 666 (I): HA 3.840 3.840 4.116 -0.276 RESID 666 (I): C 174.373 174.373 174.632 -0.259 RESID 666 (I): CA 60.927 60.927 60.571 0.356 RESID 666 (I): CB 39.541 39.541 38.804 0.737 RESID 666 (I): H 7.938 7.938 8.217 -0.280 RESID 667 (D): N 124.338 124.338 128.892 -4.554 RESID 667 (D): HA 4.619 4.619 4.361 0.258 RESID 667 (D): C 177.006 177.006 175.818 1.188 RESID 667 (D): CA 52.052 52.052 54.834 -2.781 RESID 667 (D): CB 40.364 40.364 40.278 0.086 RESID 667 (D): H 8.111 8.111 8.678 -0.567 RESID 668 (Y): N 125.199 125.199 122.948 2.251 RESID 668 (Y): HA 4.188 4.188 4.587 -0.399 RESID 668 (Y): C 175.947 175.947 177.539 -1.592 RESID 668 (Y): CA 60.683 60.683 59.406 1.277 RESID 668 (Y): CB 36.236 36.236 38.184 -1.948 RESID 668 (Y): H 8.495 8.495 7.814 0.681 RESID 669 (T): N 108.617 108.617 112.247 -3.630 RESID 669 (T): HA 4.148 4.148 3.073 1.075 RESID 669 (T): C 175.184 175.184 175.196 -0.012 RESID 669 (T): CA 65.022 65.022 64.110 0.912 RESID 669 (T): CB 69.280 69.280 67.792 1.488 RESID 669 (T): H 8.011 8.011 7.844 0.167 RESID 670 (A): N 121.275 121.275 123.292 -2.017 RESID 670 (A): HA 4.076 4.076 3.997 0.079 RESID 670 (A): C 177.815 177.815 177.559 0.256 RESID 670 (A): CA 52.556 52.556 53.099 -0.543 RESID 670 (A): CB 18.874 18.874 18.429 0.445 RESID 670 (A): H 7.411 7.411 7.605 -0.194 RESID 671 (Y): N 117.883 117.883 117.155 0.728 RESID 671 (Y): HA 4.301 4.301 4.237 0.064 RESID 671 (Y): C 176.698 176.698 174.613 2.085 RESID 671 (Y): CA 56.986 56.986 56.028 0.958 RESID 671 (Y): CB 36.815 36.815 37.002 -0.187 RESID 671 (Y): H 7.538 7.538 7.228 0.310 RESID 672 (P): HA 4.356 4.356 4.404 -0.048 RESID 672 (P): C 173.452 173.452 175.830 -2.378 RESID 672 (P): CA 64.323 64.323 63.443 0.880 RESID 672 (P): CB 31.223 31.223 31.600 -0.377 RESID 673 (W): N 110.044 110.044 113.902 -3.858 RESID 673 (W): HA 4.792 4.792 5.139 -0.347 RESID 673 (W): C 175.577 175.577 174.175 1.402 RESID 673 (W): CA 53.157 53.157 54.718 -1.561 RESID 673 (W): CB 32.373 32.373 29.020 3.353 RESID 673 (W): H 6.229 6.229 7.366 -1.137 RESID 674 (F): N 123.205 123.205 124.067 -0.862 RESID 674 (F): HA 5.171 5.171 5.045 0.126 RESID 674 (F): C 174.832 174.832 173.383 1.449 RESID 674 (F): CA 59.872 59.872 56.722 3.150 RESID 674 (F): CB 40.208 40.208 41.523 -1.315 RESID 674 (F): H 7.625 7.625 7.634 -0.009 RESID 675 (A): N 130.669 130.669 128.599 2.070 RESID 675 (A): HA 4.948 4.948 4.776 0.172 RESID 675 (A): C 177.266 177.266 176.549 0.717 RESID 675 (A): CA 51.268 51.268 50.403 0.865 RESID 675 (A): CB 22.428 22.428 21.776 0.652 RESID 675 (A): H 9.097 9.097 8.459 0.638 RESID 676 (G): C 174.230 174.230 174.243 -0.013 RESID 676 (G): CA 46.930 46.930 43.708 3.222 RESID 677 (N): N 124.910 124.910 120.775 4.135 RESID 677 (N): HA 4.894 4.894 4.786 0.108 RESID 677 (N): C 174.597 174.597 174.905 -0.308 RESID 677 (N): CA 52.942 52.942 53.509 -0.567 RESID 677 (N): CB 36.959 36.959 37.893 -0.934 RESID 677 (N): H 8.682 8.682 8.637 0.045 RESID 678 (M): N 122.347 122.347 121.881 0.466 RESID 678 (M): HA 4.115 4.115 4.522 -0.407 RESID 678 (M): C 175.451 175.451 175.042 0.409 RESID 678 (M): CA 56.675 56.675 54.977 1.698 RESID 678 (M): CB 35.208 35.208 34.382 0.826 RESID 678 (M): H 7.006 7.006 7.940 -0.934 RESID 679 (E): N 124.989 124.989 118.976 6.013 RESID 679 (E): HA 4.291 4.291 4.547 -0.256 RESID 679 (E): C 178.232 178.232 177.595 0.637 RESID 679 (E): CA 56.127 56.127 55.485 0.642 RESID 679 (E): CB 30.932 30.932 31.005 -0.073 RESID 679 (E): H 8.761 8.761 8.526 0.235 RESID 680 (R): N 125.521 125.521 124.354 1.167 RESID 680 (R): HA 3.336 3.336 3.888 -0.552 RESID 680 (R): C 177.707 177.707 177.941 -0.234 RESID 680 (R): CA 61.044 61.044 59.799 1.245 RESID 680 (R): CB 30.057 30.057 29.327 0.730 RESID 680 (R): H 9.406 9.406 8.808 0.598 RESID 681 (Q): N 117.320 117.320 117.732 -0.412 RESID 681 (Q): HA 4.065 4.065 4.063 0.002 RESID 681 (Q): C 178.317 178.317 177.677 0.640 RESID 681 (Q): CA 59.751 59.751 58.271 1.480 RESID 681 (Q): CB 27.784 27.784 27.568 0.216 RESID 681 (Q): H 9.048 9.048 8.443 0.605 RESID 682 (Q): N 117.909 117.909 120.637 -2.728 RESID 682 (Q): HA 4.121 4.121 4.143 -0.022 RESID 682 (Q): C 178.190 178.190 178.385 -0.195 RESID 682 (Q): CA 58.743 58.743 58.828 -0.085 RESID 682 (Q): CB 28.315 28.315 28.868 -0.553 RESID 682 (Q): H 7.182 7.182 7.537 -0.355 RESID 683 (T): N 117.007 117.007 116.542 0.465 RESID 683 (T): HA 3.681 3.681 3.896 -0.215 RESID 683 (T): C 175.786 175.786 176.237 -0.451 RESID 683 (T): CA 67.702 67.702 67.539 0.163 RESID 683 (T): CB 68.000 68.000 68.242 -0.242 RESID 683 (T): H 7.903 7.903 8.268 -0.365 RESID 684 (D): N 122.824 122.824 120.142 2.682 RESID 684 (D): HA 4.280 4.280 4.348 -0.068 RESID 684 (D): C 178.269 178.269 177.321 0.948 RESID 684 (D): CA 58.136 58.136 57.741 0.395 RESID 684 (D): CB 40.178 40.178 41.205 -1.026 RESID 684 (D): H 8.430 8.430 7.999 0.431 RESID 685 (N): N 115.634 115.634 117.231 -1.597 RESID 685 (N): HA 4.359 4.359 4.619 -0.260 RESID 685 (N): C 177.065 177.065 178.548 -1.483 RESID 685 (N): CA 55.911 55.911 54.854 1.057 RESID 685 (N): CB 38.506 38.506 38.501 0.005 RESID 685 (N): H 7.647 7.647 7.523 0.124 RESID 686 (L): N 120.594 120.594 123.622 -3.028 RESID 686 (L): HA 4.229 4.229 4.080 0.149 RESID 686 (L): C 179.502 179.502 177.871 1.631 RESID 686 (L): CA 57.980 57.980 58.090 -0.111 RESID 686 (L): CB 43.103 43.103 42.232 0.871 RESID 686 (L): H 8.093 8.093 8.467 -0.374 RESID 687 (L): N 115.149 115.149 115.597 -0.448 RESID 687 (L): HA 4.082 4.082 4.254 -0.172 RESID 687 (L): C 178.910 178.910 178.532 0.378 RESID 687 (L): CA 56.917 56.917 55.270 1.647 RESID 687 (L): CB 42.898 42.898 41.215 1.683 RESID 687 (L): H 8.386 8.386 7.810 0.576 RESID 688 (K): N 118.086 118.086 121.041 -2.955 RESID 688 (K): HA 3.738 3.738 4.050 -0.312 RESID 688 (K): C 177.312 177.312 178.093 -0.781 RESID 688 (K): CA 60.509 60.509 59.513 0.996 RESID 688 (K): CB 32.090 32.090 32.539 -0.449 RESID 688 (K): H 7.752 7.752 7.903 -0.151 RESID 689 (S): N 111.134 111.134 112.289 -1.155 RESID 689 (S): HA 4.460 4.460 4.386 0.074 RESID 689 (S): C 174.501 174.501 175.601 -1.100 RESID 689 (S): CA 58.559 58.559 59.131 -0.572 RESID 689 (S): CB 63.528 63.528 63.806 -0.278 RESID 689 (S): H 7.629 7.629 7.831 -0.202 RESID 690 (H): N 120.218 120.218 122.179 -1.961 RESID 690 (H): HA 4.656 4.656 4.505 0.151 RESID 690 (H): C 173.855 173.855 174.838 -0.983 RESID 690 (H): CA 56.219 56.219 56.916 -0.697 RESID 690 (H): CB 31.924 31.924 30.583 1.341 RESID 690 (H): H 7.701 7.701 7.748 -0.047 RESID 691 (A): N 120.317 120.317 122.983 -2.666 RESID 691 (A): HA 4.331 4.331 4.432 -0.101 RESID 691 (A): C 179.494 179.494 177.684 1.810 RESID 691 (A): CA 51.850 51.850 52.006 -0.156 RESID 691 (A): CB 20.045 20.045 19.866 0.179 RESID 691 (A): H 8.453 8.453 8.611 -0.158 RESID 692 (S): N 117.274 117.274 114.711 2.563 RESID 692 (S): HA 4.089 4.089 4.598 -0.509 RESID 692 (S): C 175.336 175.336 174.311 1.025 RESID 692 (S): CA 60.531 60.531 59.433 1.098 RESID 692 (S): CB 63.308 63.308 63.186 0.122 RESID 692 (S): H 8.997 8.997 8.645 0.352 RESID 693 (G): N 113.573 113.573 109.268 4.305 RESID 693 (G): C 174.808 174.808 173.274 1.534 RESID 693 (G): CA 44.859 44.859 44.844 0.015 RESID 693 (G): H 9.926 9.926 8.405 1.521 RESID 694 (T): N 121.076 121.076 119.578 1.498 RESID 694 (T): HA 5.962 5.962 5.805 0.157 RESID 694 (T): C 173.297 173.297 173.594 -0.297 RESID 694 (T): CA 63.612 63.612 61.225 2.387 RESID 694 (T): CB 68.317 68.317 69.994 -1.677 RESID 694 (T): H 8.291 8.291 7.619 0.672 RESID 695 (Y): N 123.616 123.616 124.187 -0.571 RESID 695 (Y): HA 6.041 6.041 5.640 0.401 RESID 695 (Y): C 171.831 171.831 173.346 -1.515 RESID 695 (Y): CA 55.305 55.305 54.887 0.418 RESID 695 (Y): CB 44.359 44.359 41.731 2.628 RESID 695 (Y): H 8.805 8.805 9.049 -0.244 RESID 696 (L): N 115.449 115.449 114.357 1.092 RESID 696 (L): HA 5.159 5.159 5.036 0.123 RESID 696 (L): C 174.331 174.331 174.544 -0.213 RESID 696 (L): CA 53.857 53.857 54.876 -1.019 RESID 696 (L): CB 46.893 46.893 46.012 0.881 RESID 696 (L): H 9.105 9.105 8.592 0.512 RESID 697 (I): N 121.911 121.911 119.745 2.166 RESID 697 (I): HA 5.419 5.419 5.097 0.322 RESID 697 (I): C 173.476 173.476 175.289 -1.813 RESID 697 (I): CA 59.925 59.925 59.812 0.113 RESID 697 (I): CB 38.929 38.929 40.757 -1.828 RESID 697 (I): H 9.313 9.313 8.390 0.923 RESID 698 (R): N 122.878 122.878 124.818 -1.940 RESID 698 (R): HA 5.292 5.292 4.696 0.596 RESID 698 (R): C 174.308 174.308 174.880 -0.572 RESID 698 (R): CA 51.744 51.744 53.683 -1.939 RESID 698 (R): CB 33.517 33.517 32.910 0.607 RESID 698 (R): H 9.185 9.185 9.183 0.002 RESID 699 (E): N 122.405 122.405 120.095 2.310 RESID 699 (E): HA 4.897 4.897 4.449 0.448 RESID 699 (E): C 176.242 176.242 174.780 1.462 RESID 699 (E): CA 55.526 55.526 55.488 0.038 RESID 699 (E): CB 32.133 32.133 32.393 -0.260 RESID 699 (E): H 8.634 8.634 8.030 0.604 RESID 700 (R): N 125.045 125.045 126.028 -0.983 RESID 700 (R): HA 4.694 4.694 4.823 -0.129 RESID 700 (R): CB 31.573 31.573 32.060 -0.487 RESID 700 (R): H 8.639 8.639 8.484 0.155 RESID 701 (P): HA 4.414 4.414 4.566 -0.152 RESID 701 (P): CA 63.411 63.411 63.012 0.399 RESID 701 (P): CB 30.498 30.498 30.389 0.109 RESID 702 (A): N 122.925 122.925 125.179 -2.254 RESID 702 (A): HA 4.322 4.322 4.506 -0.184 RESID 702 (A): C 176.610 176.610 176.729 -0.119 RESID 702 (A): CA 51.802 51.802 50.920 0.882 RESID 702 (A): CB 20.391 20.391 21.128 -0.737 RESID 702 (A): H 7.888 7.888 7.636 0.252 RESID 703 (E): N 118.799 118.799 119.813 -1.014 RESID 703 (E): HA 4.237 4.237 4.137 0.100 RESID 703 (E): C 176.717 176.717 179.065 -2.348 RESID 703 (E): CA 56.901 56.901 58.626 -1.725 RESID 703 (E): CB 30.086 30.086 29.720 0.367 RESID 703 (E): H 7.947 7.947 8.738 -0.791 RESID 704 (A): N 120.631 120.631 121.516 -0.885 RESID 704 (A): HA 4.415 4.415 4.162 0.253 RESID 704 (A): C 178.411 178.411 177.688 0.723 RESID 704 (A): CA 54.208 54.208 54.088 0.120 RESID 704 (A): CB 19.243 19.243 18.897 0.346 RESID 704 (A): H 8.643 8.643 8.148 0.495 RESID 705 (E): N 119.341 119.341 117.834 1.507 RESID 705 (E): HA 4.856 4.856 4.865 -0.009 RESID 705 (E): C 176.013 176.013 176.431 -0.418 RESID 705 (E): CA 54.858 54.858 55.669 -0.811 RESID 705 (E): CB 26.834 26.834 30.223 -3.389 RESID 705 (E): H 7.635 7.635 8.392 -0.757 RESID 706 (R): N 120.355 120.355 125.004 -4.649 RESID 706 (R): HA 3.965 3.965 4.282 -0.317 RESID 706 (R): C 175.117 175.117 175.533 -0.416 RESID 706 (R): CA 58.155 58.155 56.789 1.366 RESID 706 (R): CB 31.691 31.691 31.814 -0.123 RESID 706 (R): H 7.971 7.971 7.982 -0.011 RESID 707 (F): N 112.251 112.251 114.098 -1.847 RESID 707 (F): HA 5.905 5.905 4.903 1.002 RESID 707 (F): C 173.875 173.875 173.623 0.252 RESID 707 (F): CA 54.809 54.809 57.002 -2.193 RESID 707 (F): CB 43.075 43.075 43.806 -0.731 RESID 707 (F): H 7.857 7.857 7.486 0.371 RESID 708 (A): N 118.730 118.730 121.762 -3.032 RESID 708 (A): HA 5.454 5.454 4.906 0.548 RESID 708 (A): C 176.479 176.479 175.318 1.161 RESID 708 (A): CA 50.842 50.842 51.018 -0.176 RESID 708 (A): CB 21.718 21.718 21.592 0.126 RESID 708 (A): H 9.205 9.205 8.816 0.389 RESID 709 (I): N 120.037 120.037 124.564 -4.527 RESID 709 (I): HA 4.746 4.746 4.649 0.097 RESID 709 (I): C 175.120 175.120 175.533 -0.413 RESID 709 (I): CA 60.723 60.723 60.989 -0.266 RESID 709 (I): CB 40.300 40.300 40.001 0.299 RESID 709 (I): H 9.262 9.262 8.824 0.438 RESID 710 (S): N 125.087 125.087 121.246 3.841 RESID 710 (S): HA 5.468 5.468 5.072 0.396 RESID 710 (S): C 172.060 172.060 172.398 -0.338 RESID 710 (S): CA 57.761 57.761 57.079 0.682 RESID 710 (S): CB 65.210 65.210 64.793 0.417 RESID 710 (S): H 9.205 9.205 8.782 0.423 RESID 711 (I): N 121.753 121.753 125.478 -3.725 RESID 711 (I): HA 5.195 5.195 4.916 0.279 RESID 711 (I): C 173.070 173.070 173.106 -0.036 RESID 711 (I): CA 57.755 57.755 59.288 -1.533 RESID 711 (I): CB 43.357 43.357 43.054 0.303 RESID 711 (I): H 8.989 8.989 8.425 0.564 RESID 712 (K): N 128.758 128.758 128.310 0.448 RESID 712 (K): HA 4.787 4.787 5.002 -0.215 RESID 712 (K): C 174.899 174.899 174.913 -0.014 RESID 712 (K): CA 54.367 54.367 55.543 -1.176 RESID 712 (K): CB 33.358 33.358 34.043 -0.685 RESID 712 (K): H 8.894 8.894 8.281 0.613 RESID 713 (F): N 130.369 130.369 125.125 5.244 RESID 713 (F): HA 4.947 4.947 4.802 0.145 RESID 713 (F): C 174.238 174.238 173.962 0.276 RESID 713 (F): CA 58.165 58.165 57.492 0.673 RESID 713 (F): CB 41.804 41.804 42.780 -0.976 RESID 713 (F): H 9.464 9.464 8.966 0.498 RESID 714 (N): N 125.719 125.719 124.796 0.923 RESID 714 (N): HA 3.941 3.941 4.040 -0.099 RESID 714 (N): C 174.003 174.003 174.653 -0.650 RESID 714 (N): CA 55.230 55.230 53.625 1.605 RESID 714 (N): CB 36.140 36.140 37.236 -1.096 RESID 714 (N): H 8.411 8.411 8.724 -0.313 RESID 715 (D): N 117.904 117.904 112.314 5.590 RESID 715 (D): HA 4.621 4.621 4.202 0.419 RESID 715 (D): C 174.858 174.858 174.625 0.233 RESID 715 (D): CA 55.182 55.182 56.144 -0.962 RESID 715 (D): CB 40.886 40.886 40.279 0.607 RESID 715 (D): H 8.542 8.542 8.212 0.330 RESID 716 (E): N 118.707 118.707 116.203 2.504 RESID 716 (E): HA 4.710 4.710 4.605 0.105 RESID 716 (E): C 173.755 173.755 174.805 -1.050 RESID 716 (E): CA 55.047 55.047 55.175 -0.128 RESID 716 (E): CB 34.286 34.286 33.543 0.743 RESID 716 (E): H 7.889 7.889 7.631 0.258 RESID 717 (V): N 120.720 120.720 123.763 -3.043 RESID 717 (V): HA 4.430 4.430 4.129 0.301 RESID 717 (V): C 175.071 175.071 175.793 -0.722 RESID 717 (V): CA 62.139 62.139 62.365 -0.226 RESID 717 (V): CB 32.071 32.071 31.727 0.344 RESID 717 (V): H 8.536 8.536 8.661 -0.125 RESID 718 (K): N 126.403 126.403 128.096 -1.693 RESID 718 (K): HA 4.555 4.555 4.709 -0.154 RESID 718 (K): C 174.578 174.578 174.647 -0.069 RESID 718 (K): CA 53.117 53.117 54.130 -1.013 RESID 718 (K): CB 34.906 34.906 35.346 -0.440 RESID 718 (K): H 8.879 8.879 8.537 0.342 RESID 719 (H): N 118.939 118.939 119.277 -0.338 RESID 719 (H): HA 5.510 5.510 5.250 0.260 RESID 719 (H): C 174.482 174.482 174.790 -0.308 RESID 719 (H): CA 55.418 55.418 55.258 0.160 RESID 719 (H): CB 35.249 35.249 32.929 2.320 RESID 719 (H): H 8.846 8.846 8.505 0.341 RESID 720 (I): N 124.690 124.690 125.409 -0.719 RESID 720 (I): HA 4.508 4.508 4.235 0.273 RESID 720 (I): C 176.221 176.221 174.651 1.570 RESID 720 (I): CA 60.283 60.283 60.330 -0.047 RESID 720 (I): CB 43.022 43.022 39.580 3.442 RESID 720 (I): H 9.704 9.704 9.109 0.595 RESID 721 (K): N 126.432 126.432 127.883 -1.451 RESID 721 (K): HA 4.135 4.135 4.283 -0.148 RESID 721 (K): C 174.783 174.783 175.702 -0.919 RESID 721 (K): CA 58.478 58.478 56.623 1.855 RESID 721 (K): CB 33.853 33.853 32.851 1.002 RESID 721 (K): H 9.100 9.100 8.614 0.486 RESID 722 (V): N 123.306 123.306 120.854 2.452 RESID 722 (V): HA 4.258 4.258 4.315 -0.057 RESID 722 (V): C 174.284 174.284 174.663 -0.379 RESID 722 (V): CA 61.293 61.293 60.740 0.553 RESID 722 (V): CB 32.546 32.546 34.090 -1.544 RESID 722 (V): H 8.441 8.441 8.036 0.405 RESID 723 (V): N 126.508 126.508 123.625 2.883 RESID 723 (V): HA 4.282 4.282 4.754 -0.472 RESID 723 (V): C 174.127 174.127 174.124 0.003 RESID 723 (V): CA 61.600 61.600 60.711 0.889 RESID 723 (V): CB 33.717 33.717 35.067 -1.350 RESID 723 (V): H 8.462 8.462 8.569 -0.107 RESID 724 (E): N 126.016 126.016 128.318 -2.302 RESID 724 (E): HA 5.226 5.226 5.070 0.156 RESID 724 (E): C 175.409 175.409 174.891 0.518 RESID 724 (E): CA 54.751 54.751 54.860 -0.109 RESID 724 (E): CB 32.457 32.457 31.819 0.638 RESID 724 (E): H 8.619 8.619 8.710 -0.091 RESID 725 (K): N 125.813 125.813 124.779 1.034 RESID 725 (K): HA 4.497 4.497 4.607 -0.110 RESID 725 (K): C 175.635 175.635 175.819 -0.184 RESID 725 (K): CA 56.423 56.423 55.356 1.067 RESID 725 (K): CB 35.298 35.298 35.222 0.076 RESID 725 (K): H 8.740 8.740 8.274 0.466 RESID 726 (D): N 126.958 126.958 122.292 4.666 RESID 726 (D): HA 4.231 4.231 4.323 -0.092 RESID 726 (D): C 174.341 174.341 175.140 -0.799 RESID 726 (D): CA 56.253 56.253 55.631 0.622 RESID 726 (D): CB 39.499 39.499 39.701 -0.202 RESID 726 (D): H 9.499 9.499 8.880 0.619 RESID 727 (N): N 110.214 110.214 113.169 -2.955 RESID 727 (N): HA 4.265 4.265 4.108 0.157 RESID 727 (N): C 173.779 173.779 173.157 0.622 RESID 727 (N): CA 54.689 54.689 54.657 0.032 RESID 727 (N): CB 37.488 37.488 37.502 -0.014 RESID 727 (N): H 8.348 8.348 8.560 -0.212 RESID 728 (W): N 119.007 119.007 116.900 2.107 RESID 728 (W): HA 5.390 5.390 4.997 0.393 RESID 728 (W): C 174.779 174.779 174.967 -0.188 RESID 728 (W): CA 56.826 56.826 55.723 1.103 RESID 728 (W): CB 33.555 33.555 31.844 1.711 RESID 728 (W): H 8.063 8.063 7.536 0.527 RESID 729 (I): N 122.016 122.016 122.042 -0.026 RESID 729 (I): HA 5.600 5.600 4.698 0.902 RESID 729 (I): C 175.184 175.184 174.281 0.903 RESID 729 (I): CA 58.854 58.854 59.975 -1.121 RESID 729 (I): CB 41.596 41.596 40.274 1.322 RESID 729 (I): H 9.378 9.378 8.996 0.382 RESID 730 (H): N 121.306 121.306 122.314 -1.008 RESID 730 (H): HA 5.218 5.218 5.335 -0.117 RESID 730 (H): C 173.714 173.714 174.166 -0.452 RESID 730 (H): CA 56.642 56.642 55.988 0.654 RESID 730 (H): CB 32.505 32.505 31.341 1.164 RESID 730 (H): H 9.048 9.048 8.545 0.503 RESID 731 (I): N 112.643 112.643 116.593 -3.950 RESID 731 (I): HA 4.937 4.937 4.730 0.207 RESID 731 (I): C 175.442 175.442 176.084 -0.642 RESID 731 (I): CA 62.678 62.678 62.102 0.576 RESID 731 (I): CB 39.406 39.406 39.249 0.156 RESID 731 (I): H 9.499 9.499 9.061 0.438 RESID 732 (T): N 115.752 115.752 113.076 2.676 RESID 732 (T): HA 4.812 4.812 4.588 0.224 RESID 732 (T): C 173.575 173.575 174.457 -0.882 RESID 732 (T): CA 58.650 58.650 60.413 -1.763 RESID 732 (T): CB 70.177 70.177 71.022 -0.844 RESID 732 (T): H 8.364 8.364 7.737 0.627 RESID 733 (E): N 124.910 124.910 119.096 5.814 RESID 733 (E): HA 2.973 2.973 4.371 -1.398 RESID 733 (E): C 175.609 175.609 175.463 0.146 RESID 733 (E): CA 58.662 58.662 56.547 2.115 RESID 733 (E): CB 28.963 28.963 29.503 -0.540 RESID 733 (E): H 8.754 8.754 8.721 0.033 RESID 734 (A): N 117.847 117.847 119.971 -2.124 RESID 734 (A): HA 3.940 3.940 4.295 -0.355 RESID 734 (A): C 177.033 177.033 176.334 0.699 RESID 734 (A): CA 53.174 53.174 52.792 0.382 RESID 734 (A): CB 19.493 19.493 19.912 -0.419 RESID 734 (A): H 7.538 7.538 7.362 0.176 RESID 735 (K): N 119.518 119.518 119.625 -0.107 RESID 735 (K): HA 4.111 4.111 4.144 -0.033 RESID 735 (K): C 171.953 171.953 173.921 -1.968 RESID 735 (K): CA 54.699 54.699 55.538 -0.839 RESID 735 (K): CB 33.285 33.285 34.760 -1.475 RESID 735 (K): H 7.326 7.326 7.746 -0.420 RESID 736 (K): N 123.200 123.200 125.161 -1.961 RESID 736 (K): HA 4.731 4.731 4.445 0.286 RESID 736 (K): C 175.123 175.123 175.208 -0.085 RESID 736 (K): CA 55.110 55.110 54.659 0.451 RESID 736 (K): CB 34.970 34.970 33.802 1.168 RESID 736 (K): H 7.893 7.893 7.759 0.134 RESID 737 (F): N 117.916 117.916 121.691 -3.775 RESID 737 (F): HA 4.994 4.994 4.616 0.378 RESID 737 (F): C 175.595 175.595 175.655 -0.060 RESID 737 (F): CA 56.941 56.941 57.241 -0.300 RESID 737 (F): CB 43.413 43.413 42.036 1.377 RESID 737 (F): H 9.121 9.121 9.058 0.063 RESID 738 (D): N 119.341 119.341 120.632 -1.291 RESID 738 (D): HA 4.749 4.749 5.046 -0.297 RESID 738 (D): C 176.035 176.035 175.970 0.065 RESID 738 (D): CA 55.712 55.712 56.298 -0.586 RESID 738 (D): CB 41.709 41.709 42.376 -0.666 RESID 738 (D): H 9.377 9.377 9.130 0.247 RESID 739 (S): N 108.518 108.518 108.534 -0.016 RESID 739 (S): HA 4.694 4.694 4.684 0.010 RESID 739 (S): C 173.791 173.791 173.687 0.104 RESID 739 (S): CA 57.049 57.049 57.537 -0.488 RESID 739 (S): CB 66.839 66.839 64.625 2.214 RESID 739 (S): H 7.447 7.447 7.530 -0.083 RESID 740 (L): N 122.626 122.626 122.390 0.236 RESID 740 (L): HA 3.811 3.811 4.039 -0.228 RESID 740 (L): C 177.172 177.172 177.598 -0.426 RESID 740 (L): CA 57.469 57.469 57.661 -0.192 RESID 740 (L): CB 40.819 40.819 41.444 -0.625 RESID 740 (L): H 8.969 8.969 8.743 0.226 RESID 741 (L): N 116.575 116.575 119.719 -3.144 RESID 741 (L): HA 3.837 3.837 3.894 -0.057 RESID 741 (L): C 177.492 177.492 178.287 -0.795 RESID 741 (L): CA 58.264 58.264 58.390 -0.126 RESID 741 (L): CB 41.929 41.929 41.658 0.271 RESID 741 (L): H 7.770 7.770 7.647 0.123 RESID 742 (E): N 116.865 116.865 118.920 -2.055 RESID 742 (E): HA 3.918 3.918 3.979 -0.061 RESID 742 (E): C 178.252 178.252 179.127 -0.875 RESID 742 (E): CA 59.391 59.391 59.631 -0.240 RESID 742 (E): CB 30.459 30.459 29.556 0.903 RESID 742 (E): H 7.585 7.585 7.750 -0.165 RESID 743 (L): N 122.164 122.164 120.653 1.511 RESID 743 (L): HA 2.028 2.028 2.813 -0.785 RESID 743 (L): C 177.335 177.335 178.556 -1.221 RESID 743 (L): CA 58.771 58.771 57.336 1.435 RESID 743 (L): CB 41.827 41.827 41.759 0.068 RESID 743 (L): H 7.109 7.109 7.266 -0.157 RESID 744 (V): N 119.760 119.760 119.086 0.674 RESID 744 (V): HA 2.853 2.853 3.215 -0.362 RESID 744 (V): C 177.675 177.675 177.980 -0.305 RESID 744 (V): CA 67.113 67.113 66.836 0.277 RESID 744 (V): CB 31.111 31.111 31.184 -0.073 RESID 744 (V): H 8.113 8.113 8.328 -0.215 RESID 745 (E): N 116.227 116.227 119.147 -2.920 RESID 745 (E): HA 3.762 3.762 3.875 -0.113 RESID 745 (E): C 179.530 179.530 179.043 0.487 RESID 745 (E): CA 59.438 59.438 59.518 -0.080 RESID 745 (E): CB 29.152 29.152 29.415 -0.263 RESID 745 (E): H 8.182 8.182 8.347 -0.165 RESID 746 (Y): N 120.102 120.102 120.070 0.032 RESID 746 (Y): HA 4.147 4.147 4.049 0.098 RESID 746 (Y): C 179.970 179.970 178.273 1.697 RESID 746 (Y): CA 62.730 62.730 62.003 0.727 RESID 746 (Y): CB 38.888 38.888 38.413 0.475 RESID 746 (Y): H 7.795 7.795 7.843 -0.048 RESID 747 (Y): N 118.508 118.508 117.992 0.516 RESID 747 (Y): HA 5.101 5.101 4.819 0.282 RESID 747 (Y): C 175.885 175.885 178.443 -2.558 RESID 747 (Y): CA 61.177 61.177 59.218 1.959 RESID 747 (Y): CB 37.043 37.043 37.631 -0.588 RESID 747 (Y): H 7.798 7.798 7.814 -0.016 RESID 748 (Q): N 118.741 118.741 119.389 -0.648 RESID 748 (Q): HA 4.420 4.420 3.815 0.605 RESID 748 (Q): C 177.767 177.767 177.002 0.765 RESID 748 (Q): CA 57.871 57.871 59.516 -1.645 RESID 748 (Q): CB 28.673 28.673 28.288 0.386 RESID 748 (Q): H 7.925 7.925 8.175 -0.250 RESID 749 (C): N 111.312 111.312 113.704 -2.392 RESID 749 (C): HA 4.641 4.641 4.258 0.383 RESID 749 (C): C 173.010 173.010 174.668 -1.658 RESID 749 (C): CA 57.535 57.535 59.441 -1.906 RESID 749 (C): CB 29.179 29.179 29.101 0.078 RESID 749 (C): H 7.178 7.178 7.283 -0.105 RESID 750 (H): N 120.386 120.386 119.483 0.903 RESID 750 (H): HA 4.368 4.368 4.630 -0.262 RESID 750 (H): C 171.815 171.815 174.501 -2.686 RESID 750 (H): CA 55.168 55.168 54.912 0.256 RESID 750 (H): CB 29.306 29.306 30.497 -1.191 RESID 750 (H): H 7.540 7.540 7.841 -0.301 RESID 751 (S): N 113.259 113.259 116.843 -3.584 RESID 751 (S): HA 3.812 3.812 4.270 -0.458 RESID 751 (S): C 176.644 176.644 175.551 1.093 RESID 751 (S): CA 58.040 58.040 58.351 -0.311 RESID 751 (S): CB 62.954 62.954 63.820 -0.866 RESID 751 (S): H 8.397 8.397 8.859 -0.462 RESID 752 (L): N 127.166 127.166 122.647 4.519 RESID 752 (L): HA 4.140 4.140 4.421 -0.281 RESID 752 (L): C 177.462 177.462 177.614 -0.152 RESID 752 (L): CA 58.300 58.300 55.641 2.659 RESID 752 (L): CB 42.332 42.332 41.344 0.988 RESID 752 (L): H 8.580 8.580 8.210 0.370 RESID 753 (K): N 122.119 122.119 118.852 3.267 RESID 753 (K): HA 4.440 4.440 4.517 -0.077 RESID 753 (K): C 176.253 176.253 178.628 -2.375 RESID 753 (K): CA 57.229 57.229 58.624 -1.395 RESID 753 (K): CB 32.344 32.344 31.806 0.538 RESID 753 (K): H 8.322 8.322 8.254 0.068 RESID 754 (E): N 115.310 115.310 119.026 -3.716 RESID 754 (E): HA 4.137 4.137 4.079 0.058 RESID 754 (E): C 176.704 176.704 177.471 -0.767 RESID 754 (E): CA 58.489 58.489 58.804 -0.315 RESID 754 (E): CB 29.677 29.677 29.369 0.308 RESID 754 (E): H 7.197 7.197 8.137 -0.940 RESID 755 (S): N 113.390 113.390 113.295 0.095 RESID 755 (S): HA 4.583 4.583 4.422 0.161 RESID 755 (S): C 171.185 171.185 174.694 -3.509 RESID 755 (S): CA 59.569 59.569 59.209 0.360 RESID 755 (S): CB 66.435 66.435 64.493 1.942 RESID 755 (S): H 7.857 7.857 7.594 0.263 RESID 756 (F): N 121.328 121.328 121.115 0.213 RESID 756 (F): HA 4.765 4.765 4.742 0.023 RESID 756 (F): C 175.774 175.774 175.693 0.081 RESID 756 (F): CA 56.871 56.871 56.566 0.304 RESID 756 (F): CB 39.711 39.711 38.665 1.046 RESID 756 (F): H 8.409 8.409 8.394 0.015 RESID 757 (K): N 121.656 121.656 124.757 -3.101 RESID 757 (K): HA 4.113 4.113 4.065 0.048 RESID 757 (K): C 177.188 177.188 177.466 -0.278 RESID 757 (K): CA 59.736 59.736 59.341 0.395 RESID 757 (K): CB 32.356 32.356 32.350 0.006 RESID 757 (K): H 8.602 8.602 8.679 -0.077 RESID 758 (Q): N 115.783 115.783 116.666 -0.883 RESID 758 (Q): HA 4.383 4.383 4.247 0.136 RESID 758 (Q): C 175.849 175.849 176.337 -0.488 RESID 758 (Q): CA 55.832 55.832 57.880 -2.047 RESID 758 (Q): CB 28.317 28.317 29.010 -0.693 RESID 758 (Q): H 9.139 9.139 8.374 0.765 RESID 759 (L): N 124.876 124.876 118.529 6.347 RESID 759 (L): HA 3.692 3.692 4.495 -0.803 RESID 759 (L): C 173.219 173.219 175.593 -2.374 RESID 759 (L): CA 52.448 52.448 54.843 -2.395 RESID 759 (L): CB 41.988 41.988 43.593 -1.605 RESID 759 (L): H 7.924 7.924 7.699 0.225 RESID 760 (D): N 119.263 119.263 117.894 1.369 RESID 760 (D): HA 4.567 4.567 4.658 -0.091 RESID 760 (D): C 173.570 173.570 174.059 -0.489 RESID 760 (D): CA 51.875 51.875 53.945 -2.070 RESID 760 (D): CB 39.029 39.029 42.850 -3.821 RESID 760 (D): H 6.564 6.564 7.595 -1.031 RESID 761 (T): N 117.311 117.311 113.547 3.764 RESID 761 (T): HA 4.701 4.701 4.395 0.306 RESID 761 (T): C 172.169 172.169 173.265 -1.096 RESID 761 (T): CA 60.491 60.491 59.502 0.989 RESID 761 (T): CB 69.358 69.358 70.161 -0.803 RESID 761 (T): H 7.699 7.699 7.178 0.521 RESID 762 (T): N 114.211 114.211 115.306 -1.095 RESID 762 (T): HA 4.603 4.603 4.382 0.221 RESID 762 (T): C 175.647 175.647 174.492 1.155 RESID 762 (T): CA 60.899 60.899 59.619 1.280 RESID 762 (T): CB 70.981 70.981 70.567 0.414 RESID 762 (T): H 7.300 7.300 8.252 -0.952 RESID 763 (L): N 117.640 117.640 121.529 -3.889 RESID 763 (L): HA 3.523 3.523 3.768 -0.245 RESID 763 (L): C 174.500 174.500 176.460 -1.960 RESID 763 (L): CA 54.155 54.155 54.626 -0.471 RESID 763 (L): CB 35.747 35.747 38.882 -3.135 RESID 763 (L): H 8.113 8.113 8.009 0.104 RESID 764 (K): N 127.345 127.345 122.385 4.960 RESID 764 (K): HA 4.011 4.011 3.962 0.049 RESID 764 (K): C 176.781 176.781 176.756 0.025 RESID 764 (K): CA 59.888 59.888 58.332 1.556 RESID 764 (K): CB 35.223 35.223 33.202 2.021 RESID 764 (K): H 7.181 7.181 8.035 -0.854 RESID 765 (Y): N 115.756 115.756 116.412 -0.656 RESID 765 (Y): HA 5.521 5.521 5.064 0.457 RESID 765 (Y): C 172.106 172.106 173.143 -1.037 RESID 765 (Y): CA 52.621 52.621 55.222 -2.601 RESID 765 (Y): CB 40.518 40.518 39.178 1.340 RESID 765 (Y): H 7.877 7.877 8.161 -0.284 RESID 766 (P): HA 3.673 3.673 4.236 -0.563 RESID 766 (P): C 180.696 180.696 176.994 3.702 RESID 766 (P): CA 62.611 62.611 61.674 0.937 RESID 767 (Y): N 122.570 122.570 116.834 5.736 RESID 767 (Y): HA 3.817 3.817 4.106 -0.289 RESID 767 (Y): C 174.769 174.769 176.559 -1.790 RESID 767 (Y): CA 61.183 61.183 59.818 1.365 RESID 767 (Y): CB 37.467 37.467 37.829 -0.362 RESID 767 (Y): H 8.341 8.341 8.092 0.249 RESID 768 (K): N 118.398 118.398 117.868 0.530 RESID 768 (K): HA 3.942 3.942 3.731 0.211 RESID 768 (K): C 176.453 176.453 177.800 -1.347 RESID 768 (K): CA 56.901 56.901 57.738 -0.837 RESID 768 (K): CB 32.581 32.581 32.091 0.490 RESID 768 (K): H 6.790 6.790 7.102 -0.312 RESID 769 (S): N 114.260 114.260 112.512 1.748 RESID 769 (S): HA 4.384 4.384 4.084 0.300 RESID 769 (S): C 174.124 174.124 173.956 0.168 RESID 769 (S): CA 58.802 58.802 60.694 -1.892 RESID 769 (S): CB 64.206 64.206 62.720 1.486 RESID 769 (S): H 7.769 7.769 8.487 -0.718 RESID 770 (R): N 122.485 122.485 121.850 0.635 RESID 770 (R): HA 4.378 4.378 4.605 -0.227 RESID 770 (R): C 175.139 175.139 174.891 0.248 RESID 770 (R): CA 55.628 55.628 55.205 0.423 RESID 770 (R): CB 30.935 30.935 31.829 -0.894 RESID 770 (R): H 8.109 8.109 8.000 0.109 N HA C CA CB H RESID 661 (P): ----- -0.057 ----- ----- ----- ----- RESID 662 (P): ----- -0.113 0.740 0.375 -0.342 ----- RESID 663 (S): -3.389 -0.217 0.348 0.904 0.007 -0.051 RESID 664 (R): -2.561 -0.185 0.371 0.236 0.136 -0.333 RESID 665 (E): 3.900 -0.255 0.834 1.673 -2.520 0.240 RESID 666 (I): 1.794 -0.276 -0.259 0.356 0.737 -0.280 RESID 667 (D): -4.554 0.258 1.188 -2.781 0.086 -0.567 RESID 668 (Y): 2.251 -0.399 -1.592 1.277 -1.948 0.681 RESID 669 (T): -3.630 1.075 -0.012 0.912 1.488 0.167 RESID 670 (A): -2.017 0.079 0.256 -0.543 0.445 -0.194 RESID 671 (Y): 0.728 0.064 2.085 0.958 -0.187 0.310 RESID 672 (P): ----- -0.048 -2.378 0.880 -0.377 ----- RESID 673 (W): -3.858 -0.347 1.402 -1.561 3.353 -1.137 RESID 674 (F): -0.862 0.126 1.449 3.150 -1.315 -0.009 RESID 675 (A): 2.070 0.172 0.717 0.865 0.652 0.638 RESID 676 (G): ----- ----- -0.013 3.222 ----- ----- RESID 677 (N): 4.135 0.108 -0.308 -0.567 -0.934 0.045 RESID 678 (M): 0.466 -0.407 0.409 1.698 0.826 -0.934 RESID 679 (E): 6.013 -0.256 0.637 0.642 -0.073 0.235 RESID 680 (R): 1.167 -0.552 -0.234 1.245 0.730 0.598 RESID 681 (Q): -0.412 0.002 0.640 1.480 0.216 0.605 RESID 682 (Q): -2.728 -0.022 -0.195 -0.085 -0.553 -0.355 RESID 683 (T): 0.465 -0.215 -0.451 0.163 -0.242 -0.365 RESID 684 (D): 2.682 -0.068 0.948 0.395 -1.026 0.431 RESID 685 (N): -1.597 -0.260 -1.483 1.057 0.005 0.124 RESID 686 (L): -3.028 0.149 1.631 -0.111 0.871 -0.374 RESID 687 (L): -0.448 -0.172 0.378 1.647 1.683 0.576 RESID 688 (K): -2.955 -0.312 -0.781 0.996 -0.449 -0.151 RESID 689 (S): -1.155 0.074 -1.100 -0.572 -0.278 -0.202 RESID 690 (H): -1.961 0.151 -0.983 -0.697 1.341 -0.047 RESID 691 (A): -2.666 -0.101 1.810 -0.156 0.179 -0.158 RESID 692 (S): 2.563 -0.509 1.025 1.098 0.122 0.352 RESID 693 (G): 4.305 ----- 1.534 0.015 ----- 1.521 RESID 694 (T): 1.498 0.157 -0.297 2.387 -1.677 0.672 RESID 695 (Y): -0.571 0.401 -1.515 0.418 2.628 -0.244 RESID 696 (L): 1.092 0.123 -0.213 -1.019 0.881 0.512 RESID 697 (I): 2.166 0.322 -1.813 0.113 -1.828 0.923 RESID 698 (R): -1.940 0.596 -0.572 -1.939 0.607 0.002 RESID 699 (E): 2.310 0.448 1.462 0.038 -0.260 0.604 RESID 700 (R): -0.983 -0.129 ----- ----- -0.487 0.155 RESID 701 (P): ----- -0.152 ----- 0.399 0.109 ----- RESID 702 (A): -2.254 -0.184 -0.119 0.882 -0.737 0.252 RESID 703 (E): -1.014 0.100 -2.348 -1.725 0.367 -0.791 RESID 704 (A): -0.885 0.253 0.723 0.120 0.346 0.495 RESID 705 (E): 1.507 -0.009 -0.418 -0.811 -3.389 -0.757 RESID 706 (R): -4.649 -0.317 -0.416 1.366 -0.123 -0.011 RESID 707 (F): -1.847 1.002 0.252 -2.193 -0.731 0.371 RESID 708 (A): -3.032 0.548 1.161 -0.176 0.126 0.389 RESID 709 (I): -4.527 0.097 -0.413 -0.266 0.299 0.438 RESID 710 (S): 3.841 0.396 -0.338 0.682 0.417 0.423 RESID 711 (I): -3.725 0.279 -0.036 -1.533 0.303 0.564 RESID 712 (K): 0.448 -0.215 -0.014 -1.176 -0.685 0.613 RESID 713 (F): 5.244 0.145 0.276 0.673 -0.976 0.498 RESID 714 (N): 0.923 -0.099 -0.650 1.605 -1.096 -0.313 RESID 715 (D): 5.590 0.419 0.233 -0.962 0.607 0.330 RESID 716 (E): 2.504 0.105 -1.050 -0.128 0.743 0.258 RESID 717 (V): -3.043 0.301 -0.722 -0.226 0.344 -0.125 RESID 718 (K): -1.693 -0.154 -0.069 -1.013 -0.440 0.342 RESID 719 (H): -0.338 0.260 -0.308 0.160 2.320 0.341 RESID 720 (I): -0.719 0.273 1.570 -0.047 3.442 0.595 RESID 721 (K): -1.451 -0.148 -0.919 1.855 1.002 0.486 RESID 722 (V): 2.452 -0.057 -0.379 0.553 -1.544 0.405 RESID 723 (V): 2.883 -0.472 0.003 0.889 -1.350 -0.107 RESID 724 (E): -2.302 0.156 0.518 -0.109 0.638 -0.091 RESID 725 (K): 1.034 -0.110 -0.184 1.067 0.076 0.466 RESID 726 (D): 4.666 -0.092 -0.799 0.622 -0.202 0.619 RESID 727 (N): -2.955 0.157 0.622 0.032 -0.014 -0.212 RESID 728 (W): 2.107 0.393 -0.188 1.103 1.711 0.527 RESID 729 (I): -0.026 0.902 0.903 -1.121 1.322 0.382 RESID 730 (H): -1.008 -0.117 -0.452 0.654 1.164 0.503 RESID 731 (I): -3.950 0.207 -0.642 0.576 0.156 0.438 RESID 732 (T): 2.676 0.224 -0.882 -1.763 -0.844 0.627 RESID 733 (E): 5.814 -1.398 0.146 2.115 -0.540 0.033 RESID 734 (A): -2.124 -0.355 0.699 0.382 -0.419 0.176 RESID 735 (K): -0.107 -0.033 -1.968 -0.839 -1.475 -0.420 RESID 736 (K): -1.961 0.286 -0.085 0.451 1.168 0.134 RESID 737 (F): -3.775 0.378 -0.060 -0.300 1.377 0.063 RESID 738 (D): -1.291 -0.297 0.065 -0.586 -0.666 0.247 RESID 739 (S): -0.016 0.010 0.104 -0.488 2.214 -0.083 RESID 740 (L): 0.236 -0.228 -0.426 -0.192 -0.625 0.226 RESID 741 (L): -3.144 -0.057 -0.795 -0.126 0.271 0.123 RESID 742 (E): -2.055 -0.061 -0.875 -0.240 0.903 -0.165 RESID 743 (L): 1.511 -0.785 -1.221 1.435 0.068 -0.157 RESID 744 (V): 0.674 -0.362 -0.305 0.277 -0.073 -0.215 RESID 745 (E): -2.920 -0.113 0.487 -0.080 -0.263 -0.165 RESID 746 (Y): 0.032 0.098 1.697 0.727 0.475 -0.048 RESID 747 (Y): 0.516 0.282 -2.558 1.959 -0.588 -0.016 RESID 748 (Q): -0.648 0.605 0.765 -1.645 0.386 -0.250 RESID 749 (C): -2.392 0.383 -1.658 -1.906 0.078 -0.105 RESID 750 (H): 0.903 -0.262 -2.686 0.256 -1.191 -0.301 RESID 751 (S): -3.584 -0.458 1.093 -0.311 -0.866 -0.462 RESID 752 (L): 4.519 -0.281 -0.152 2.659 0.988 0.370 RESID 753 (K): 3.267 -0.077 -2.375 -1.395 0.538 0.068 RESID 754 (E): -3.716 0.058 -0.767 -0.315 0.308 -0.940 RESID 755 (S): 0.095 0.161 -3.509 0.360 1.942 0.263 RESID 756 (F): 0.213 0.023 0.081 0.304 1.046 0.015 RESID 757 (K): -3.101 0.048 -0.278 0.395 0.006 -0.077 RESID 758 (Q): -0.883 0.136 -0.488 -2.047 -0.693 0.765 RESID 759 (L): 6.347 -0.803 -2.374 -2.395 -1.605 0.225 RESID 760 (D): 1.369 -0.091 -0.489 -2.070 -3.821 -1.031 RESID 761 (T): 3.764 0.306 -1.096 0.989 -0.803 0.521 RESID 762 (T): -1.095 0.221 1.155 1.280 0.414 -0.952 RESID 763 (L): -3.889 -0.245 -1.960 -0.471 -3.135 0.104 RESID 764 (K): 4.960 0.049 0.025 1.556 2.021 -0.854 RESID 765 (Y): -0.656 0.457 -1.037 -2.601 1.340 -0.284 RESID 766 (P): ----- -0.563 3.702 0.937 ----- ----- RESID 767 (Y): 5.736 -0.289 -1.790 1.365 -0.362 0.249 RESID 768 (K): 0.530 0.211 -1.347 -0.837 0.490 -0.312 RESID 769 (S): 1.748 0.300 0.168 -1.892 1.486 -0.718 RESID 770 (R): 0.635 -0.227 0.248 0.423 -0.894 0.109 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 105 Average Difference: -0.014 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 113 Average Difference: 0.006 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 108 Average Difference: 0.190 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 109 Average Difference: -0.115 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 107 Average Difference: -0.054 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 105 Average Difference: -0.079 +/- 0.461 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 122.754 0.811 RESID 660 (R): HA 4.630 4.630 4.678 -0.048 RESID 660 (R): C 173.529 173.529 173.809 -0.280 RESID 660 (R): CA 53.869 53.869 54.063 -0.194 RESID 660 (R): CB 30.428 30.428 30.215 0.213 RESID 660 (R): H 8.295 8.295 7.993 0.302 RESID 661 (P): HA 4.672 4.672 4.499 0.173 RESID 662 (P): HA 4.412 4.412 4.644 -0.232 RESID 662 (P): C 177.096 177.096 176.511 0.585 RESID 662 (P): CA 63.296 63.296 63.122 0.174 RESID 662 (P): CB 32.022 32.022 33.074 -1.052 RESID 663 (S): N 116.025 116.025 117.235 -1.210 RESID 663 (S): HA 4.374 4.374 4.527 -0.153 RESID 663 (S): C 174.815 174.815 174.341 0.474 RESID 663 (S): CA 58.797 58.797 58.645 0.152 RESID 663 (S): CB 64.024 64.024 63.599 0.425 RESID 663 (S): H 8.406 8.406 8.455 -0.049 RESID 664 (R): N 122.062 122.062 119.271 2.791 RESID 664 (R): HA 4.379 4.379 4.031 0.348 RESID 664 (R): C 175.958 175.958 175.178 0.780 RESID 664 (R): CA 56.136 56.136 57.289 -1.153 RESID 664 (R): CB 30.712 30.712 29.511 1.201 RESID 664 (R): H 8.371 8.371 8.021 0.350 RESID 665 (E): N 122.160 122.160 116.581 5.579 RESID 665 (E): HA 4.313 4.313 3.992 0.321 RESID 665 (E): C 175.842 175.842 175.227 0.615 RESID 665 (E): CA 56.410 56.410 57.180 -0.770 RESID 665 (E): CB 29.972 29.972 28.162 1.810 RESID 665 (E): H 8.352 8.352 8.573 -0.221 RESID 666 (I): N 123.828 123.828 120.176 3.652 RESID 666 (I): HA 3.840 3.840 4.011 -0.171 RESID 666 (I): C 174.373 174.373 175.492 -1.119 RESID 666 (I): CA 60.927 60.927 60.730 0.197 RESID 666 (I): CB 39.541 39.541 38.389 1.152 RESID 666 (I): H 7.938 7.938 7.910 0.028 RESID 667 (D): N 124.338 124.338 128.688 -4.350 RESID 667 (D): HA 4.619 4.619 4.470 0.149 RESID 667 (D): C 177.006 177.006 176.584 0.422 RESID 667 (D): CA 52.052 52.052 53.618 -1.566 RESID 667 (D): CB 40.364 40.364 39.501 0.863 RESID 667 (D): H 8.111 8.111 8.652 -0.541 RESID 668 (Y): N 125.199 125.199 121.514 3.685 RESID 668 (Y): HA 4.188 4.188 4.051 0.137 RESID 668 (Y): C 175.947 175.947 177.139 -1.192 RESID 668 (Y): CA 60.683 60.683 60.719 -0.036 RESID 668 (Y): CB 36.236 36.236 36.940 -0.704 RESID 668 (Y): H 8.495 8.495 7.343 1.152 RESID 669 (T): N 108.617 108.617 111.340 -2.723 RESID 669 (T): HA 4.148 4.148 4.097 0.051 RESID 669 (T): C 175.184 175.184 175.489 -0.305 RESID 669 (T): CA 65.022 65.022 64.787 0.235 RESID 669 (T): CB 69.280 69.280 67.835 1.445 RESID 669 (T): H 8.011 8.011 7.809 0.202 RESID 670 (A): N 121.275 121.275 122.395 -1.120 RESID 670 (A): HA 4.076 4.076 3.966 0.110 RESID 670 (A): C 177.815 177.815 177.728 0.087 RESID 670 (A): CA 52.556 52.556 53.233 -0.677 RESID 670 (A): CB 18.874 18.874 18.514 0.360 RESID 670 (A): H 7.411 7.411 7.137 0.274 RESID 671 (Y): N 117.883 117.883 117.017 0.866 RESID 671 (Y): HA 4.301 4.301 4.639 -0.338 RESID 671 (Y): C 176.698 176.698 175.455 1.243 RESID 671 (Y): CA 56.986 56.986 54.803 2.183 RESID 671 (Y): CB 36.815 36.815 37.390 -0.575 RESID 671 (Y): H 7.538 7.538 7.098 0.440 RESID 672 (P): HA 4.356 4.356 4.330 0.026 RESID 672 (P): C 173.452 173.452 176.559 -3.107 RESID 672 (P): CA 64.323 64.323 64.067 0.257 RESID 672 (P): CB 31.223 31.223 32.096 -0.873 RESID 673 (W): N 110.044 110.044 114.365 -4.321 RESID 673 (W): HA 4.792 4.792 4.602 0.190 RESID 673 (W): C 175.577 175.577 175.013 0.564 RESID 673 (W): CA 53.157 53.157 54.635 -1.478 RESID 673 (W): CB 32.373 32.373 29.053 3.320 RESID 673 (W): H 6.229 6.229 7.502 -1.273 RESID 674 (F): N 123.205 123.205 121.700 1.505 RESID 674 (F): HA 5.171 5.171 4.746 0.425 RESID 674 (F): C 174.832 174.832 173.809 1.023 RESID 674 (F): CA 59.872 59.872 56.752 3.120 RESID 674 (F): CB 40.208 40.208 40.565 -0.357 RESID 674 (F): H 7.625 7.625 7.217 0.408 RESID 675 (A): N 130.669 130.669 130.090 0.579 RESID 675 (A): HA 4.948 4.948 4.909 0.039 RESID 675 (A): C 177.266 177.266 176.030 1.236 RESID 675 (A): CA 51.268 51.268 49.951 1.317 RESID 675 (A): CB 22.428 22.428 22.042 0.386 RESID 675 (A): H 9.097 9.097 7.535 1.562 RESID 676 (G): C 174.230 174.230 174.276 -0.046 RESID 676 (G): CA 46.930 46.930 44.796 2.134 RESID 677 (N): N 124.910 124.910 120.923 3.987 RESID 677 (N): HA 4.894 4.894 4.531 0.363 RESID 677 (N): C 174.597 174.597 174.619 -0.022 RESID 677 (N): CA 52.942 52.942 53.126 -0.184 RESID 677 (N): CB 36.959 36.959 37.414 -0.455 RESID 677 (N): H 8.682 8.682 8.432 0.250 RESID 678 (M): N 122.347 122.347 123.186 -0.839 RESID 678 (M): HA 4.115 4.115 4.403 -0.288 RESID 678 (M): C 175.451 175.451 175.725 -0.274 RESID 678 (M): CA 56.675 56.675 55.540 1.135 RESID 678 (M): CB 35.208 35.208 34.099 1.109 RESID 678 (M): H 7.006 7.006 7.698 -0.692 RESID 679 (E): N 124.989 124.989 122.244 2.745 RESID 679 (E): HA 4.291 4.291 4.291 0.000 RESID 679 (E): C 178.232 178.232 177.681 0.551 RESID 679 (E): CA 56.127 56.127 56.660 -0.533 RESID 679 (E): CB 30.932 30.932 31.146 -0.214 RESID 679 (E): H 8.761 8.761 8.607 0.154 RESID 680 (R): N 125.521 125.521 122.360 3.161 RESID 680 (R): HA 3.336 3.336 4.022 -0.686 RESID 680 (R): C 177.707 177.707 178.341 -0.634 RESID 680 (R): CA 61.044 61.044 60.048 0.996 RESID 680 (R): CB 30.057 30.057 30.197 -0.140 RESID 680 (R): H 9.406 9.406 8.796 0.610 RESID 681 (Q): N 117.320 117.320 117.776 -0.456 RESID 681 (Q): HA 4.065 4.065 4.047 0.018 RESID 681 (Q): C 178.317 178.317 178.332 -0.015 RESID 681 (Q): CA 59.751 59.751 58.810 0.940 RESID 681 (Q): CB 27.784 27.784 27.343 0.441 RESID 681 (Q): H 9.048 9.048 8.733 0.315 RESID 682 (Q): N 117.909 117.909 119.659 -1.750 RESID 682 (Q): HA 4.121 4.121 4.093 0.028 RESID 682 (Q): C 178.190 178.190 178.530 -0.340 RESID 682 (Q): CA 58.743 58.743 59.268 -0.525 RESID 682 (Q): CB 28.315 28.315 28.471 -0.156 RESID 682 (Q): H 7.182 7.182 8.331 -1.149 RESID 683 (T): N 117.007 117.007 116.774 0.233 RESID 683 (T): HA 3.681 3.681 3.935 -0.254 RESID 683 (T): C 175.786 175.786 176.613 -0.827 RESID 683 (T): CA 67.702 67.702 67.428 0.274 RESID 683 (T): CB 68.000 68.000 68.542 -0.542 RESID 683 (T): H 7.903 7.903 8.185 -0.282 RESID 684 (D): N 122.824 122.824 120.993 1.831 RESID 684 (D): HA 4.280 4.280 4.471 -0.191 RESID 684 (D): C 178.269 178.269 178.604 -0.335 RESID 684 (D): CA 58.136 58.136 57.475 0.661 RESID 684 (D): CB 40.178 40.178 40.935 -0.757 RESID 684 (D): H 8.430 8.430 8.261 0.169 RESID 685 (N): N 115.634 115.634 118.291 -2.657 RESID 685 (N): HA 4.359 4.359 4.593 -0.234 RESID 685 (N): C 177.065 177.065 177.963 -0.898 RESID 685 (N): CA 55.911 55.911 55.388 0.523 RESID 685 (N): CB 38.506 38.506 38.679 -0.173 RESID 685 (N): H 7.647 7.647 7.972 -0.325 RESID 686 (L): N 120.594 120.594 123.017 -2.423 RESID 686 (L): HA 4.229 4.229 4.087 0.142 RESID 686 (L): C 179.502 179.502 178.990 0.512 RESID 686 (L): CA 57.980 57.980 58.266 -0.286 RESID 686 (L): CB 43.103 43.103 42.351 0.752 RESID 686 (L): H 8.093 8.093 8.448 -0.355 RESID 687 (L): N 115.149 115.149 115.960 -0.811 RESID 687 (L): HA 4.082 4.082 4.298 -0.216 RESID 687 (L): C 178.910 178.910 178.253 0.657 RESID 687 (L): CA 56.917 56.917 56.750 0.167 RESID 687 (L): CB 42.898 42.898 41.910 0.988 RESID 687 (L): H 8.386 8.386 8.250 0.136 RESID 688 (K): N 118.086 118.086 118.124 -0.038 RESID 688 (K): HA 3.738 3.738 4.051 -0.313 RESID 688 (K): C 177.312 177.312 178.925 -1.613 RESID 688 (K): CA 60.509 60.509 59.052 1.457 RESID 688 (K): CB 32.090 32.090 32.808 -0.718 RESID 688 (K): H 7.752 7.752 7.585 0.167 RESID 689 (S): N 111.134 111.134 113.753 -2.619 RESID 689 (S): HA 4.460 4.460 4.207 0.253 RESID 689 (S): C 174.501 174.501 175.253 -0.752 RESID 689 (S): CA 58.559 58.559 60.146 -1.587 RESID 689 (S): CB 63.528 63.528 63.136 0.392 RESID 689 (S): H 7.629 7.629 7.665 -0.036 RESID 690 (H): N 120.218 120.218 121.544 -1.326 RESID 690 (H): HA 4.656 4.656 4.583 0.073 RESID 690 (H): C 173.855 173.855 173.936 -0.081 RESID 690 (H): CA 56.219 56.219 56.859 -0.640 RESID 690 (H): CB 31.924 31.924 30.752 1.172 RESID 690 (H): H 7.701 7.701 7.303 0.398 RESID 691 (A): N 120.317 120.317 120.566 -0.249 RESID 691 (A): HA 4.331 4.331 4.719 -0.388 RESID 691 (A): C 179.494 179.494 176.201 3.293 RESID 691 (A): CA 51.850 51.850 50.577 1.273 RESID 691 (A): CB 20.045 20.045 21.038 -0.993 RESID 691 (A): H 8.453 8.453 8.405 0.048 RESID 692 (S): N 117.274 117.274 115.026 2.248 RESID 692 (S): HA 4.089 4.089 4.375 -0.286 RESID 692 (S): C 175.336 175.336 176.431 -1.095 RESID 692 (S): CA 60.531 60.531 60.050 0.481 RESID 692 (S): CB 63.308 63.308 63.431 -0.123 RESID 692 (S): H 8.997 8.997 8.677 0.320 RESID 693 (G): N 113.573 113.573 115.076 -1.503 RESID 693 (G): C 174.808 174.808 174.954 -0.146 RESID 693 (G): CA 44.859 44.859 45.319 -0.460 RESID 693 (G): H 9.926 9.926 8.904 1.022 RESID 694 (T): N 121.076 121.076 121.563 -0.487 RESID 694 (T): HA 5.962 5.962 4.992 0.970 RESID 694 (T): C 173.297 173.297 173.953 -0.656 RESID 694 (T): CA 63.612 63.612 65.083 -1.471 RESID 694 (T): CB 68.317 68.317 68.672 -0.355 RESID 694 (T): H 8.291 8.291 7.523 0.768 RESID 695 (Y): N 123.616 123.616 124.301 -0.685 RESID 695 (Y): HA 6.041 6.041 5.838 0.203 RESID 695 (Y): C 171.831 171.831 173.252 -1.421 RESID 695 (Y): CA 55.305 55.305 54.864 0.441 RESID 695 (Y): CB 44.359 44.359 42.033 2.326 RESID 695 (Y): H 8.805 8.805 8.948 -0.143 RESID 696 (L): N 115.449 115.449 115.238 0.211 RESID 696 (L): HA 5.159 5.159 5.615 -0.456 RESID 696 (L): C 174.331 174.331 174.762 -0.431 RESID 696 (L): CA 53.857 53.857 54.445 -0.588 RESID 696 (L): CB 46.893 46.893 46.202 0.691 RESID 696 (L): H 9.105 9.105 8.583 0.522 RESID 697 (I): N 121.911 121.911 117.768 4.143 RESID 697 (I): HA 5.419 5.419 4.880 0.539 RESID 697 (I): C 173.476 173.476 175.580 -2.104 RESID 697 (I): CA 59.925 59.925 58.986 0.939 RESID 697 (I): CB 38.929 38.929 40.604 -1.675 RESID 697 (I): H 9.313 9.313 8.244 1.069 RESID 698 (R): N 122.878 122.878 120.644 2.234 RESID 698 (R): HA 5.292 5.292 4.865 0.427 RESID 698 (R): C 174.308 174.308 175.130 -0.822 RESID 698 (R): CA 51.744 51.744 54.022 -2.278 RESID 698 (R): CB 33.517 33.517 34.502 -0.985 RESID 698 (R): H 9.185 9.185 8.860 0.325 RESID 699 (E): N 122.405 122.405 120.917 1.488 RESID 699 (E): HA 4.897 4.897 4.199 0.698 RESID 699 (E): C 176.242 176.242 175.574 0.668 RESID 699 (E): CA 55.526 55.526 55.847 -0.321 RESID 699 (E): CB 32.133 32.133 31.442 0.691 RESID 699 (E): H 8.634 8.634 8.188 0.446 RESID 700 (R): N 125.045 125.045 125.582 -0.537 RESID 700 (R): HA 4.694 4.694 4.745 -0.051 RESID 700 (R): CB 31.573 31.573 31.523 0.050 RESID 700 (R): H 8.639 8.639 8.312 0.327 RESID 701 (P): HA 4.414 4.414 4.458 -0.044 RESID 701 (P): CA 63.411 63.411 62.848 0.563 RESID 701 (P): CB 30.498 30.498 30.011 0.487 RESID 702 (A): N 122.925 122.925 125.509 -2.584 RESID 702 (A): HA 4.322 4.322 4.477 -0.155 RESID 702 (A): C 176.610 176.610 177.894 -1.284 RESID 702 (A): CA 51.802 51.802 50.464 1.339 RESID 702 (A): CB 20.391 20.391 20.951 -0.560 RESID 702 (A): H 7.888 7.888 7.769 0.119 RESID 703 (E): N 118.799 118.799 119.106 -0.307 RESID 703 (E): HA 4.237 4.237 4.164 0.073 RESID 703 (E): C 176.717 176.717 177.545 -0.828 RESID 703 (E): CA 56.901 56.901 58.611 -1.710 RESID 703 (E): CB 30.086 30.086 29.627 0.459 RESID 703 (E): H 7.947 7.947 8.854 -0.907 RESID 704 (A): N 120.631 120.631 120.917 -0.286 RESID 704 (A): HA 4.415 4.415 4.280 0.135 RESID 704 (A): C 178.411 178.411 177.400 1.011 RESID 704 (A): CA 54.208 54.208 53.471 0.737 RESID 704 (A): CB 19.243 19.243 19.161 0.082 RESID 704 (A): H 8.643 8.643 7.958 0.685 RESID 705 (E): N 119.341 119.341 117.770 1.571 RESID 705 (E): HA 4.856 4.856 4.958 -0.102 RESID 705 (E): C 176.013 176.013 176.368 -0.355 RESID 705 (E): CA 54.858 54.858 55.840 -0.982 RESID 705 (E): CB 26.834 26.834 30.721 -3.887 RESID 705 (E): H 7.635 7.635 8.181 -0.546 RESID 706 (R): N 120.355 120.355 121.724 -1.369 RESID 706 (R): HA 3.965 3.965 4.783 -0.818 RESID 706 (R): C 175.117 175.117 175.702 -0.585 RESID 706 (R): CA 58.155 58.155 56.202 1.953 RESID 706 (R): CB 31.691 31.691 33.488 -1.797 RESID 706 (R): H 7.971 7.971 8.636 -0.665 RESID 707 (F): N 112.251 112.251 116.005 -3.754 RESID 707 (F): HA 5.905 5.905 5.031 0.874 RESID 707 (F): C 173.875 173.875 173.637 0.238 RESID 707 (F): CA 54.809 54.809 56.429 -1.620 RESID 707 (F): CB 43.075 43.075 44.171 -1.096 RESID 707 (F): H 7.857 7.857 7.604 0.253 RESID 708 (A): N 118.730 118.730 122.527 -3.797 RESID 708 (A): HA 5.454 5.454 4.947 0.507 RESID 708 (A): C 176.479 176.479 175.681 0.798 RESID 708 (A): CA 50.842 50.842 50.779 0.063 RESID 708 (A): CB 21.718 21.718 21.586 0.132 RESID 708 (A): H 9.205 9.205 8.604 0.601 RESID 709 (I): N 120.037 120.037 123.616 -3.579 RESID 709 (I): HA 4.746 4.746 4.830 -0.084 RESID 709 (I): C 175.120 175.120 175.563 -0.443 RESID 709 (I): CA 60.723 60.723 60.409 0.314 RESID 709 (I): CB 40.300 40.300 40.359 -0.059 RESID 709 (I): H 9.262 9.262 8.819 0.443 RESID 710 (S): N 125.087 125.087 119.106 5.981 RESID 710 (S): HA 5.468 5.468 5.167 0.301 RESID 710 (S): C 172.060 172.060 172.452 -0.392 RESID 710 (S): CA 57.761 57.761 56.890 0.871 RESID 710 (S): CB 65.210 65.210 65.438 -0.228 RESID 710 (S): H 9.205 9.205 8.738 0.467 RESID 711 (I): N 121.753 121.753 125.064 -3.311 RESID 711 (I): HA 5.195 5.195 5.231 -0.036 RESID 711 (I): C 173.070 173.070 173.185 -0.115 RESID 711 (I): CA 57.755 57.755 59.184 -1.429 RESID 711 (I): CB 43.357 43.357 43.024 0.333 RESID 711 (I): H 8.989 8.989 8.397 0.592 RESID 712 (K): N 128.758 128.758 127.944 0.814 RESID 712 (K): HA 4.787 4.787 4.702 0.085 RESID 712 (K): C 174.899 174.899 174.596 0.303 RESID 712 (K): CA 54.367 54.367 55.095 -0.728 RESID 712 (K): CB 33.358 33.358 33.758 -0.399 RESID 712 (K): H 8.894 8.894 8.627 0.267 RESID 713 (F): N 130.369 130.369 126.758 3.611 RESID 713 (F): HA 4.947 4.947 5.001 -0.054 RESID 713 (F): C 174.238 174.238 174.762 -0.524 RESID 713 (F): CA 58.165 58.165 57.125 1.040 RESID 713 (F): CB 41.804 41.804 42.814 -1.010 RESID 713 (F): H 9.464 9.464 8.476 0.988 RESID 714 (N): N 125.719 125.719 124.712 1.007 RESID 714 (N): HA 3.941 3.941 4.052 -0.111 RESID 714 (N): C 174.003 174.003 174.019 -0.016 RESID 714 (N): CA 55.230 55.230 53.978 1.252 RESID 714 (N): CB 36.140 36.140 37.742 -1.602 RESID 714 (N): H 8.411 8.411 8.578 -0.167 RESID 715 (D): N 117.904 117.904 112.324 5.580 RESID 715 (D): HA 4.621 4.621 4.191 0.430 RESID 715 (D): C 174.858 174.858 174.682 0.176 RESID 715 (D): CA 55.182 55.182 55.900 -0.718 RESID 715 (D): CB 40.886 40.886 40.151 0.735 RESID 715 (D): H 8.542 8.542 8.547 -0.005 RESID 716 (E): N 118.707 118.707 117.384 1.323 RESID 716 (E): HA 4.710 4.710 4.605 0.105 RESID 716 (E): C 173.755 173.755 175.312 -1.557 RESID 716 (E): CA 55.047 55.047 55.291 -0.243 RESID 716 (E): CB 34.286 34.286 33.413 0.874 RESID 716 (E): H 7.889 7.889 7.707 0.182 RESID 717 (V): N 120.720 120.720 126.907 -6.187 RESID 717 (V): HA 4.430 4.430 4.081 0.349 RESID 717 (V): C 175.071 175.071 175.981 -0.910 RESID 717 (V): CA 62.139 62.139 63.802 -1.663 RESID 717 (V): CB 32.071 32.071 32.053 0.017 RESID 717 (V): H 8.536 8.536 8.603 -0.067 RESID 718 (K): N 126.403 126.403 125.269 1.134 RESID 718 (K): HA 4.555 4.555 4.662 -0.107 RESID 718 (K): C 174.578 174.578 174.756 -0.178 RESID 718 (K): CA 53.117 53.117 53.695 -0.578 RESID 718 (K): CB 34.906 34.906 35.310 -0.404 RESID 718 (K): H 8.879 8.879 8.720 0.159 RESID 719 (H): N 118.939 118.939 118.187 0.752 RESID 719 (H): HA 5.510 5.510 5.331 0.179 RESID 719 (H): C 174.482 174.482 174.862 -0.380 RESID 719 (H): CA 55.418 55.418 55.164 0.254 RESID 719 (H): CB 35.249 35.249 33.078 2.171 RESID 719 (H): H 8.846 8.846 8.450 0.396 RESID 720 (I): N 124.690 124.690 125.063 -0.373 RESID 720 (I): HA 4.508 4.508 4.355 0.153 RESID 720 (I): C 176.221 176.221 175.046 1.175 RESID 720 (I): CA 60.283 60.283 60.173 0.110 RESID 720 (I): CB 43.022 43.022 38.879 4.143 RESID 720 (I): H 9.704 9.704 9.085 0.619 RESID 721 (K): N 126.432 126.432 127.796 -1.364 RESID 721 (K): HA 4.135 4.135 4.321 -0.186 RESID 721 (K): C 174.783 174.783 175.809 -1.026 RESID 721 (K): CA 58.478 58.478 56.821 1.657 RESID 721 (K): CB 33.853 33.853 32.767 1.086 RESID 721 (K): H 9.100 9.100 8.692 0.408 RESID 722 (V): N 123.306 123.306 123.016 0.290 RESID 722 (V): HA 4.258 4.258 4.295 -0.037 RESID 722 (V): C 174.284 174.284 174.523 -0.239 RESID 722 (V): CA 61.293 61.293 61.943 -0.650 RESID 722 (V): CB 32.546 32.546 33.381 -0.835 RESID 722 (V): H 8.441 8.441 8.378 0.063 RESID 723 (V): N 126.508 126.508 127.818 -1.310 RESID 723 (V): HA 4.282 4.282 4.726 -0.444 RESID 723 (V): C 174.127 174.127 175.053 -0.926 RESID 723 (V): CA 61.600 61.600 60.533 1.067 RESID 723 (V): CB 33.717 33.717 32.826 0.891 RESID 723 (V): H 8.462 8.462 8.154 0.308 RESID 724 (E): N 126.016 126.016 129.147 -3.131 RESID 724 (E): HA 5.226 5.226 4.902 0.324 RESID 724 (E): C 175.409 175.409 175.493 -0.084 RESID 724 (E): CA 54.751 54.751 55.614 -0.863 RESID 724 (E): CB 32.457 32.457 30.979 1.478 RESID 724 (E): H 8.619 8.619 8.635 -0.016 RESID 725 (K): N 125.813 125.813 123.152 2.661 RESID 725 (K): HA 4.497 4.497 4.483 0.014 RESID 725 (K): C 175.635 175.635 175.419 0.216 RESID 725 (K): CA 56.423 56.423 55.249 1.173 RESID 725 (K): CB 35.298 35.298 35.526 -0.228 RESID 725 (K): H 8.740 8.740 7.764 0.976 RESID 726 (D): N 126.958 126.958 120.262 6.696 RESID 726 (D): HA 4.231 4.231 4.334 -0.103 RESID 726 (D): C 174.341 174.341 175.017 -0.676 RESID 726 (D): CA 56.253 56.253 55.512 0.741 RESID 726 (D): CB 39.499 39.499 39.488 0.011 RESID 726 (D): H 9.499 9.499 8.880 0.619 RESID 727 (N): N 110.214 110.214 113.770 -3.556 RESID 727 (N): HA 4.265 4.265 4.201 0.064 RESID 727 (N): C 173.779 173.779 173.229 0.550 RESID 727 (N): CA 54.689 54.689 54.266 0.423 RESID 727 (N): CB 37.488 37.488 37.744 -0.256 RESID 727 (N): H 8.348 8.348 8.545 -0.197 RESID 728 (W): N 119.007 119.007 114.752 4.255 RESID 728 (W): HA 5.390 5.390 5.015 0.375 RESID 728 (W): C 174.779 174.779 174.785 -0.006 RESID 728 (W): CA 56.826 56.826 55.694 1.133 RESID 728 (W): CB 33.555 33.555 32.695 0.860 RESID 728 (W): H 8.063 8.063 7.426 0.637 RESID 729 (I): N 122.016 122.016 120.281 1.735 RESID 729 (I): HA 5.600 5.600 4.537 1.063 RESID 729 (I): C 175.184 175.184 173.686 1.498 RESID 729 (I): CA 58.854 58.854 59.974 -1.119 RESID 729 (I): CB 41.596 41.596 40.698 0.898 RESID 729 (I): H 9.378 9.378 8.752 0.626 RESID 730 (H): N 121.306 121.306 123.021 -1.715 RESID 730 (H): HA 5.218 5.218 5.261 -0.043 RESID 730 (H): C 173.714 173.714 174.007 -0.293 RESID 730 (H): CA 56.642 56.642 55.582 1.060 RESID 730 (H): CB 32.505 32.505 31.750 0.755 RESID 730 (H): H 9.048 9.048 7.835 1.213 RESID 731 (I): N 112.643 112.643 116.188 -3.545 RESID 731 (I): HA 4.937 4.937 4.733 0.204 RESID 731 (I): C 175.442 175.442 176.010 -0.568 RESID 731 (I): CA 62.678 62.678 61.245 1.433 RESID 731 (I): CB 39.406 39.406 39.519 -0.113 RESID 731 (I): H 9.499 9.499 8.824 0.675 RESID 732 (T): N 115.752 115.752 110.918 4.834 RESID 732 (T): HA 4.812 4.812 4.328 0.484 RESID 732 (T): C 173.575 173.575 175.655 -2.080 RESID 732 (T): CA 58.650 58.650 61.245 -2.595 RESID 732 (T): CB 70.177 70.177 69.248 0.929 RESID 732 (T): H 8.364 8.364 7.868 0.496 RESID 733 (E): N 124.910 124.910 118.292 6.618 RESID 733 (E): HA 2.973 2.973 3.708 -0.735 RESID 733 (E): C 175.609 175.609 175.031 0.578 RESID 733 (E): CA 58.662 58.662 57.934 0.728 RESID 733 (E): CB 28.963 28.963 27.640 1.323 RESID 733 (E): H 8.754 8.754 8.834 -0.080 RESID 734 (A): N 117.847 117.847 116.661 1.186 RESID 734 (A): HA 3.940 3.940 4.237 -0.297 RESID 734 (A): C 177.033 177.033 176.676 0.357 RESID 734 (A): CA 53.174 53.174 52.103 1.071 RESID 734 (A): CB 19.493 19.493 20.335 -0.842 RESID 734 (A): H 7.538 7.538 7.576 -0.038 RESID 735 (K): N 119.518 119.518 122.124 -2.606 RESID 735 (K): HA 4.111 4.111 4.081 0.030 RESID 735 (K): C 171.953 171.953 175.006 -3.053 RESID 735 (K): CA 54.699 54.699 54.844 -0.145 RESID 735 (K): CB 33.285 33.285 31.498 1.787 RESID 735 (K): H 7.326 7.326 7.587 -0.261 RESID 736 (K): N 123.200 123.200 122.876 0.324 RESID 736 (K): HA 4.731 4.731 4.381 0.350 RESID 736 (K): C 175.123 175.123 175.673 -0.550 RESID 736 (K): CA 55.110 55.110 56.246 -1.136 RESID 736 (K): CB 34.970 34.970 33.233 1.737 RESID 736 (K): H 7.893 7.893 7.498 0.395 RESID 737 (F): N 117.916 117.916 119.245 -1.329 RESID 737 (F): HA 4.994 4.994 4.692 0.302 RESID 737 (F): C 175.595 175.595 176.025 -0.430 RESID 737 (F): CA 56.941 56.941 56.752 0.190 RESID 737 (F): CB 43.413 43.413 43.090 0.323 RESID 737 (F): H 9.121 9.121 8.300 0.821 RESID 738 (D): N 119.341 119.341 120.791 -1.450 RESID 738 (D): HA 4.749 4.749 5.000 -0.251 RESID 738 (D): C 176.035 176.035 176.595 -0.560 RESID 738 (D): CA 55.712 55.712 56.878 -1.166 RESID 738 (D): CB 41.709 41.709 41.859 -0.150 RESID 738 (D): H 9.377 9.377 9.254 0.123 RESID 739 (S): N 108.518 108.518 109.137 -0.619 RESID 739 (S): HA 4.694 4.694 4.714 -0.020 RESID 739 (S): C 173.791 173.791 173.726 0.065 RESID 739 (S): CA 57.049 57.049 57.384 -0.335 RESID 739 (S): CB 66.839 66.839 65.445 1.393 RESID 739 (S): H 7.447 7.447 7.622 -0.175 RESID 740 (L): N 122.626 122.626 123.952 -1.326 RESID 740 (L): HA 3.811 3.811 4.202 -0.391 RESID 740 (L): C 177.172 177.172 177.722 -0.550 RESID 740 (L): CA 57.469 57.469 57.854 -0.385 RESID 740 (L): CB 40.819 40.819 41.995 -1.176 RESID 740 (L): H 8.969 8.969 8.684 0.285 RESID 741 (L): N 116.575 116.575 119.650 -3.075 RESID 741 (L): HA 3.837 3.837 4.145 -0.308 RESID 741 (L): C 177.492 177.492 178.853 -1.361 RESID 741 (L): CA 58.264 58.264 58.798 -0.534 RESID 741 (L): CB 41.929 41.929 40.736 1.193 RESID 741 (L): H 7.770 7.770 7.791 -0.021 RESID 742 (E): N 116.865 116.865 118.508 -1.643 RESID 742 (E): HA 3.918 3.918 3.989 -0.071 RESID 742 (E): C 178.252 178.252 179.158 -0.906 RESID 742 (E): CA 59.391 59.391 59.864 -0.473 RESID 742 (E): CB 30.459 30.459 29.227 1.232 RESID 742 (E): H 7.585 7.585 8.064 -0.479 RESID 743 (L): N 122.164 122.164 121.021 1.143 RESID 743 (L): HA 2.028 2.028 2.875 -0.847 RESID 743 (L): C 177.335 177.335 178.838 -1.503 RESID 743 (L): CA 58.771 58.771 57.731 1.040 RESID 743 (L): CB 41.827 41.827 41.934 -0.107 RESID 743 (L): H 7.109 7.109 7.282 -0.173 RESID 744 (V): N 119.760 119.760 118.701 1.059 RESID 744 (V): HA 2.853 2.853 3.341 -0.488 RESID 744 (V): C 177.675 177.675 177.930 -0.255 RESID 744 (V): CA 67.113 67.113 66.807 0.306 RESID 744 (V): CB 31.111 31.111 30.967 0.144 RESID 744 (V): H 8.113 8.113 8.382 -0.269 RESID 745 (E): N 116.227 116.227 119.707 -3.480 RESID 745 (E): HA 3.762 3.762 3.928 -0.166 RESID 745 (E): C 179.530 179.530 179.402 0.128 RESID 745 (E): CA 59.438 59.438 59.664 -0.226 RESID 745 (E): CB 29.152 29.152 29.379 -0.227 RESID 745 (E): H 8.182 8.182 8.276 -0.094 RESID 746 (Y): N 120.102 120.102 119.314 0.788 RESID 746 (Y): HA 4.147 4.147 4.106 0.041 RESID 746 (Y): C 179.970 179.970 178.244 1.726 RESID 746 (Y): CA 62.730 62.730 62.272 0.458 RESID 746 (Y): CB 38.888 38.888 38.532 0.355 RESID 746 (Y): H 7.795 7.795 8.251 -0.456 RESID 747 (Y): N 118.508 118.508 118.021 0.487 RESID 747 (Y): HA 5.101 5.101 4.586 0.515 RESID 747 (Y): C 175.885 175.885 178.428 -2.543 RESID 747 (Y): CA 61.177 61.177 61.208 -0.031 RESID 747 (Y): CB 37.043 37.043 38.033 -0.990 RESID 747 (Y): H 7.798 7.798 8.060 -0.262 RESID 748 (Q): N 118.741 118.741 118.165 0.576 RESID 748 (Q): HA 4.420 4.420 3.697 0.723 RESID 748 (Q): C 177.767 177.767 176.843 0.924 RESID 748 (Q): CA 57.871 57.871 58.779 -0.909 RESID 748 (Q): CB 28.673 28.673 28.448 0.225 RESID 748 (Q): H 7.925 7.925 8.150 -0.225 RESID 749 (C): N 111.312 111.312 114.109 -2.797 RESID 749 (C): HA 4.641 4.641 4.223 0.418 RESID 749 (C): C 173.010 173.010 174.519 -1.509 RESID 749 (C): CA 57.535 57.535 58.404 -0.869 RESID 749 (C): CB 29.179 29.179 29.381 -0.202 RESID 749 (C): H 7.178 7.178 7.271 -0.093 RESID 750 (H): N 120.386 120.386 119.053 1.333 RESID 750 (H): HA 4.368 4.368 4.616 -0.248 RESID 750 (H): C 171.815 171.815 174.405 -2.590 RESID 750 (H): CA 55.168 55.168 55.432 -0.264 RESID 750 (H): CB 29.306 29.306 30.290 -0.984 RESID 750 (H): H 7.540 7.540 7.626 -0.086 RESID 751 (S): N 113.259 113.259 117.609 -4.350 RESID 751 (S): HA 3.812 3.812 4.513 -0.701 RESID 751 (S): C 176.644 176.644 175.980 0.664 RESID 751 (S): CA 58.040 58.040 57.878 0.162 RESID 751 (S): CB 62.954 62.954 63.975 -1.021 RESID 751 (S): H 8.397 8.397 8.742 -0.345 RESID 752 (L): N 127.166 127.166 123.749 3.417 RESID 752 (L): HA 4.140 4.140 4.805 -0.665 RESID 752 (L): C 177.462 177.462 177.542 -0.080 RESID 752 (L): CA 58.300 58.300 55.560 2.740 RESID 752 (L): CB 42.332 42.332 40.813 1.519 RESID 752 (L): H 8.580 8.580 8.461 0.119 RESID 753 (K): N 122.119 122.119 119.860 2.259 RESID 753 (K): HA 4.440 4.440 4.515 -0.075 RESID 753 (K): C 176.253 176.253 178.547 -2.294 RESID 753 (K): CA 57.229 57.229 58.769 -1.540 RESID 753 (K): CB 32.344 32.344 31.971 0.373 RESID 753 (K): H 8.322 8.322 7.573 0.749 RESID 754 (E): N 115.310 115.310 119.702 -4.392 RESID 754 (E): HA 4.137 4.137 4.063 0.074 RESID 754 (E): C 176.704 176.704 178.091 -1.387 RESID 754 (E): CA 58.489 58.489 58.683 -0.194 RESID 754 (E): CB 29.677 29.677 29.253 0.424 RESID 754 (E): H 7.197 7.197 8.063 -0.866 RESID 755 (S): N 113.390 113.390 113.593 -0.203 RESID 755 (S): HA 4.583 4.583 4.280 0.303 RESID 755 (S): C 171.185 171.185 174.173 -2.988 RESID 755 (S): CA 59.569 59.569 59.980 -0.411 RESID 755 (S): CB 66.435 66.435 64.394 2.042 RESID 755 (S): H 7.857 7.857 7.640 0.217 RESID 756 (F): N 121.328 121.328 121.197 0.131 RESID 756 (F): HA 4.765 4.765 4.735 0.030 RESID 756 (F): C 175.774 175.774 175.588 0.186 RESID 756 (F): CA 56.871 56.871 56.463 0.408 RESID 756 (F): CB 39.711 39.711 38.634 1.077 RESID 756 (F): H 8.409 8.409 8.591 -0.182 RESID 757 (K): N 121.656 121.656 125.038 -3.382 RESID 757 (K): HA 4.113 4.113 4.144 -0.031 RESID 757 (K): C 177.188 177.188 177.421 -0.233 RESID 757 (K): CA 59.736 59.736 58.939 0.797 RESID 757 (K): CB 32.356 32.356 32.085 0.271 RESID 757 (K): H 8.602 8.602 8.722 -0.120 RESID 758 (Q): N 115.783 115.783 117.932 -2.149 RESID 758 (Q): HA 4.383 4.383 4.252 0.131 RESID 758 (Q): C 175.849 175.849 175.863 -0.014 RESID 758 (Q): CA 55.832 55.832 57.413 -1.581 RESID 758 (Q): CB 28.317 28.317 29.052 -0.735 RESID 758 (Q): H 9.139 9.139 8.327 0.812 RESID 759 (L): N 124.876 124.876 118.971 5.905 RESID 759 (L): HA 3.692 3.692 4.273 -0.581 RESID 759 (L): C 173.219 173.219 174.675 -1.456 RESID 759 (L): CA 52.448 52.448 54.350 -1.902 RESID 759 (L): CB 41.988 41.988 44.069 -2.081 RESID 759 (L): H 7.924 7.924 7.552 0.372 RESID 760 (D): N 119.263 119.263 118.646 0.617 RESID 760 (D): HA 4.567 4.567 4.718 -0.151 RESID 760 (D): C 173.570 173.570 174.547 -0.977 RESID 760 (D): CA 51.875 51.875 53.655 -1.780 RESID 760 (D): CB 39.029 39.029 41.922 -2.893 RESID 760 (D): H 6.564 6.564 6.963 -0.399 RESID 761 (T): N 117.311 117.311 113.160 4.151 RESID 761 (T): HA 4.701 4.701 4.743 -0.042 RESID 761 (T): C 172.169 172.169 172.664 -0.495 RESID 761 (T): CA 60.491 60.491 59.330 1.161 RESID 761 (T): CB 69.358 69.358 70.290 -0.932 RESID 761 (T): H 7.699 7.699 7.365 0.334 RESID 762 (T): N 114.211 114.211 112.672 1.539 RESID 762 (T): HA 4.603 4.603 4.568 0.035 RESID 762 (T): C 175.647 175.647 173.902 1.745 RESID 762 (T): CA 60.899 60.899 59.519 1.380 RESID 762 (T): CB 70.981 70.981 72.032 -1.051 RESID 762 (T): H 7.300 7.300 8.060 -0.760 RESID 763 (L): N 117.640 117.640 121.902 -4.262 RESID 763 (L): HA 3.523 3.523 3.792 -0.269 RESID 763 (L): C 174.500 174.500 176.243 -1.743 RESID 763 (L): CA 54.155 54.155 54.748 -0.593 RESID 763 (L): CB 35.747 35.747 39.164 -3.417 RESID 763 (L): H 8.113 8.113 8.292 -0.179 RESID 764 (K): N 127.345 127.345 123.925 3.420 RESID 764 (K): HA 4.011 4.011 4.088 -0.077 RESID 764 (K): C 176.781 176.781 176.253 0.528 RESID 764 (K): CA 59.888 59.888 56.945 2.943 RESID 764 (K): CB 35.223 35.223 33.763 1.460 RESID 764 (K): H 7.181 7.181 7.954 -0.773 RESID 765 (Y): N 115.756 115.756 117.629 -1.873 RESID 765 (Y): HA 5.521 5.521 5.018 0.503 RESID 765 (Y): C 172.106 172.106 173.028 -0.922 RESID 765 (Y): CA 52.621 52.621 54.668 -2.047 RESID 765 (Y): CB 40.518 40.518 38.655 1.863 RESID 765 (Y): H 7.877 7.877 7.617 0.260 RESID 766 (P): HA 3.673 3.673 4.181 -0.508 RESID 766 (P): C 180.696 180.696 177.018 3.678 RESID 766 (P): CA 62.611 62.611 61.900 0.711 RESID 767 (Y): N 122.570 122.570 114.746 7.824 RESID 767 (Y): HA 3.817 3.817 4.151 -0.334 RESID 767 (Y): C 174.769 174.769 177.236 -2.467 RESID 767 (Y): CA 61.183 61.183 59.309 1.874 RESID 767 (Y): CB 37.467 37.467 38.102 -0.635 RESID 767 (Y): H 8.341 8.341 7.647 0.694 RESID 768 (K): N 118.398 118.398 119.859 -1.461 RESID 768 (K): HA 3.942 3.942 3.867 0.075 RESID 768 (K): C 176.453 176.453 177.149 -0.696 RESID 768 (K): CA 56.901 56.901 59.192 -2.291 RESID 768 (K): CB 32.581 32.581 32.254 0.327 RESID 768 (K): H 6.790 6.790 7.069 -0.279 RESID 769 (S): N 114.260 114.260 111.399 2.861 RESID 769 (S): HA 4.384 4.384 4.158 0.226 RESID 769 (S): C 174.124 174.124 173.408 0.716 RESID 769 (S): CA 58.802 58.802 57.999 0.803 RESID 769 (S): CB 64.206 64.206 62.763 1.443 RESID 769 (S): H 7.769 7.769 8.194 -0.425 RESID 770 (R): N 122.485 122.485 113.807 8.678 RESID 770 (R): HA 4.378 4.378 3.989 0.389 RESID 770 (R): C 175.139 175.139 175.544 -0.405 RESID 770 (R): CA 55.628 55.628 57.012 -1.384 RESID 770 (R): CB 30.935 30.935 28.063 2.872 RESID 770 (R): H 8.109 8.109 8.270 -0.161 N HA C CA CB H RESID 661 (P): ----- 0.173 ----- ----- ----- ----- RESID 662 (P): ----- -0.232 0.585 0.174 -1.052 ----- RESID 663 (S): -1.210 -0.153 0.474 0.152 0.425 -0.049 RESID 664 (R): 2.791 0.348 0.780 -1.153 1.201 0.350 RESID 665 (E): 5.579 0.321 0.615 -0.770 1.810 -0.221 RESID 666 (I): 3.652 -0.171 -1.119 0.197 1.152 0.028 RESID 667 (D): -4.350 0.149 0.422 -1.566 0.863 -0.541 RESID 668 (Y): 3.685 0.137 -1.192 -0.036 -0.704 1.152 RESID 669 (T): -2.723 0.051 -0.305 0.235 1.445 0.202 RESID 670 (A): -1.120 0.110 0.087 -0.677 0.360 0.274 RESID 671 (Y): 0.866 -0.338 1.243 2.183 -0.575 0.440 RESID 672 (P): ----- 0.026 -3.107 0.257 -0.873 ----- RESID 673 (W): -4.321 0.190 0.564 -1.478 3.320 -1.273 RESID 674 (F): 1.505 0.425 1.023 3.120 -0.357 0.408 RESID 675 (A): 0.579 0.039 1.236 1.317 0.386 1.562 RESID 676 (G): ----- ----- -0.046 2.134 ----- ----- RESID 677 (N): 3.987 0.363 -0.022 -0.184 -0.455 0.250 RESID 678 (M): -0.839 -0.288 -0.274 1.135 1.109 -0.692 RESID 679 (E): 2.745 0.000 0.551 -0.533 -0.214 0.154 RESID 680 (R): 3.161 -0.686 -0.634 0.996 -0.140 0.610 RESID 681 (Q): -0.456 0.018 -0.015 0.940 0.441 0.315 RESID 682 (Q): -1.750 0.028 -0.340 -0.525 -0.156 -1.149 RESID 683 (T): 0.233 -0.254 -0.827 0.274 -0.542 -0.282 RESID 684 (D): 1.831 -0.191 -0.335 0.661 -0.757 0.169 RESID 685 (N): -2.657 -0.234 -0.898 0.523 -0.173 -0.325 RESID 686 (L): -2.423 0.142 0.512 -0.286 0.752 -0.355 RESID 687 (L): -0.811 -0.216 0.657 0.167 0.988 0.136 RESID 688 (K): -0.038 -0.313 -1.613 1.457 -0.718 0.167 RESID 689 (S): -2.619 0.253 -0.752 -1.587 0.392 -0.036 RESID 690 (H): -1.326 0.073 -0.081 -0.640 1.172 0.398 RESID 691 (A): -0.249 -0.388 3.293 1.273 -0.993 0.048 RESID 692 (S): 2.248 -0.286 -1.095 0.481 -0.123 0.320 RESID 693 (G): -1.503 ----- -0.146 -0.460 ----- 1.022 RESID 694 (T): -0.487 0.970 -0.656 -1.471 -0.355 0.768 RESID 695 (Y): -0.685 0.203 -1.421 0.441 2.326 -0.143 RESID 696 (L): 0.211 -0.456 -0.431 -0.588 0.691 0.522 RESID 697 (I): 4.143 0.539 -2.104 0.939 -1.675 1.069 RESID 698 (R): 2.234 0.427 -0.822 -2.278 -0.985 0.325 RESID 699 (E): 1.488 0.698 0.668 -0.321 0.691 0.446 RESID 700 (R): -0.537 -0.051 ----- ----- 0.050 0.327 RESID 701 (P): ----- -0.044 ----- 0.563 0.487 ----- RESID 702 (A): -2.584 -0.155 -1.284 1.339 -0.560 0.119 RESID 703 (E): -0.307 0.073 -0.828 -1.710 0.459 -0.907 RESID 704 (A): -0.286 0.135 1.011 0.737 0.082 0.685 RESID 705 (E): 1.571 -0.102 -0.355 -0.982 -3.887 -0.546 RESID 706 (R): -1.369 -0.818 -0.585 1.953 -1.797 -0.665 RESID 707 (F): -3.754 0.874 0.238 -1.620 -1.096 0.253 RESID 708 (A): -3.797 0.507 0.798 0.063 0.132 0.601 RESID 709 (I): -3.579 -0.084 -0.443 0.314 -0.059 0.443 RESID 710 (S): 5.981 0.301 -0.392 0.871 -0.228 0.467 RESID 711 (I): -3.311 -0.036 -0.115 -1.429 0.333 0.592 RESID 712 (K): 0.814 0.085 0.303 -0.728 -0.399 0.267 RESID 713 (F): 3.611 -0.054 -0.524 1.040 -1.010 0.988 RESID 714 (N): 1.007 -0.111 -0.016 1.252 -1.602 -0.167 RESID 715 (D): 5.580 0.430 0.176 -0.718 0.735 -0.005 RESID 716 (E): 1.323 0.105 -1.557 -0.243 0.874 0.182 RESID 717 (V): -6.187 0.349 -0.910 -1.663 0.017 -0.067 RESID 718 (K): 1.134 -0.107 -0.178 -0.578 -0.404 0.159 RESID 719 (H): 0.752 0.179 -0.380 0.254 2.171 0.396 RESID 720 (I): -0.373 0.153 1.175 0.110 4.143 0.619 RESID 721 (K): -1.364 -0.186 -1.026 1.657 1.086 0.408 RESID 722 (V): 0.290 -0.037 -0.239 -0.650 -0.835 0.063 RESID 723 (V): -1.310 -0.444 -0.926 1.067 0.891 0.308 RESID 724 (E): -3.131 0.324 -0.084 -0.863 1.478 -0.016 RESID 725 (K): 2.661 0.014 0.216 1.173 -0.228 0.976 RESID 726 (D): 6.696 -0.103 -0.676 0.741 0.011 0.619 RESID 727 (N): -3.556 0.064 0.550 0.423 -0.256 -0.197 RESID 728 (W): 4.255 0.375 -0.006 1.133 0.860 0.637 RESID 729 (I): 1.735 1.063 1.498 -1.119 0.898 0.626 RESID 730 (H): -1.715 -0.043 -0.293 1.060 0.755 1.213 RESID 731 (I): -3.545 0.204 -0.568 1.433 -0.113 0.675 RESID 732 (T): 4.834 0.484 -2.080 -2.595 0.929 0.496 RESID 733 (E): 6.618 -0.735 0.578 0.728 1.323 -0.080 RESID 734 (A): 1.186 -0.297 0.357 1.071 -0.842 -0.038 RESID 735 (K): -2.606 0.030 -3.053 -0.145 1.787 -0.261 RESID 736 (K): 0.324 0.350 -0.550 -1.136 1.737 0.395 RESID 737 (F): -1.329 0.302 -0.430 0.190 0.323 0.821 RESID 738 (D): -1.450 -0.251 -0.560 -1.166 -0.150 0.123 RESID 739 (S): -0.619 -0.020 0.065 -0.335 1.393 -0.175 RESID 740 (L): -1.326 -0.391 -0.550 -0.385 -1.176 0.285 RESID 741 (L): -3.075 -0.308 -1.361 -0.534 1.193 -0.021 RESID 742 (E): -1.643 -0.071 -0.906 -0.473 1.232 -0.479 RESID 743 (L): 1.143 -0.847 -1.503 1.040 -0.107 -0.173 RESID 744 (V): 1.059 -0.488 -0.255 0.306 0.144 -0.269 RESID 745 (E): -3.480 -0.166 0.128 -0.226 -0.227 -0.094 RESID 746 (Y): 0.788 0.041 1.726 0.458 0.355 -0.456 RESID 747 (Y): 0.487 0.515 -2.543 -0.031 -0.990 -0.262 RESID 748 (Q): 0.576 0.723 0.924 -0.909 0.225 -0.225 RESID 749 (C): -2.797 0.418 -1.509 -0.869 -0.202 -0.093 RESID 750 (H): 1.333 -0.248 -2.590 -0.264 -0.984 -0.086 RESID 751 (S): -4.350 -0.701 0.664 0.162 -1.021 -0.345 RESID 752 (L): 3.417 -0.665 -0.080 2.740 1.519 0.119 RESID 753 (K): 2.259 -0.075 -2.294 -1.540 0.373 0.749 RESID 754 (E): -4.392 0.074 -1.387 -0.194 0.424 -0.866 RESID 755 (S): -0.203 0.303 -2.988 -0.411 2.042 0.217 RESID 756 (F): 0.131 0.030 0.186 0.408 1.077 -0.182 RESID 757 (K): -3.382 -0.031 -0.233 0.797 0.271 -0.120 RESID 758 (Q): -2.149 0.131 -0.014 -1.581 -0.735 0.812 RESID 759 (L): 5.905 -0.581 -1.456 -1.902 -2.081 0.372 RESID 760 (D): 0.617 -0.151 -0.977 -1.780 -2.893 -0.399 RESID 761 (T): 4.151 -0.042 -0.495 1.161 -0.932 0.334 RESID 762 (T): 1.539 0.035 1.745 1.380 -1.051 -0.760 RESID 763 (L): -4.262 -0.269 -1.743 -0.593 -3.417 -0.179 RESID 764 (K): 3.420 -0.077 0.528 2.943 1.460 -0.773 RESID 765 (Y): -1.873 0.503 -0.922 -2.047 1.863 0.260 RESID 766 (P): ----- -0.508 3.678 0.711 ----- ----- RESID 767 (Y): 7.824 -0.334 -2.467 1.874 -0.635 0.694 RESID 768 (K): -1.461 0.075 -0.696 -2.291 0.327 -0.279 RESID 769 (S): 2.861 0.226 0.716 0.803 1.443 -0.425 RESID 770 (R): 8.678 0.389 -0.405 -1.384 2.872 -0.161 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 105 Average Difference: -0.263 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 113 Average Difference: -0.019 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 108 Average Difference: 0.315 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 109 Average Difference: -0.029 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 107 Average Difference: -0.175 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 105 Average Difference: -0.132 +/- 0.509 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 660 (R): N 123.565 123.565 125.774 -2.209 RESID 660 (R): HA 4.630 4.630 4.468 0.162 RESID 660 (R): C 173.529 173.529 173.988 -0.459 RESID 660 (R): CA 53.869 53.869 55.014 -1.145 RESID 660 (R): CB 30.428 30.428 30.226 0.202 RESID 660 (R): H 8.295 8.295 8.043 0.252 RESID 661 (P): HA 4.672 4.672 4.529 0.143 RESID 662 (P): HA 4.412 4.412 4.506 -0.094 RESID 662 (P): C 177.096 177.096 176.118 0.978 RESID 662 (P): CA 63.296 63.296 63.284 0.012 RESID 662 (P): CB 32.022 32.022 32.473 -0.451 RESID 663 (S): N 116.025 116.025 116.231 -0.206 RESID 663 (S): HA 4.374 4.374 4.660 -0.286 RESID 663 (S): C 174.815 174.815 174.179 0.636 RESID 663 (S): CA 58.797 58.797 58.002 0.795 RESID 663 (S): CB 64.024 64.024 63.427 0.597 RESID 663 (S): H 8.406 8.406 8.376 0.030 RESID 664 (R): N 122.062 122.062 121.575 0.487 RESID 664 (R): HA 4.379 4.379 4.623 -0.244 RESID 664 (R): C 175.958 175.958 176.418 -0.460 RESID 664 (R): CA 56.136 56.136 55.253 0.883 RESID 664 (R): CB 30.712 30.712 31.537 -0.825 RESID 664 (R): H 8.371 8.371 7.850 0.521 RESID 665 (E): N 122.160 122.160 119.885 2.275 RESID 665 (E): HA 4.313 4.313 4.527 -0.214 RESID 665 (E): C 175.842 175.842 176.384 -0.542 RESID 665 (E): CA 56.410 56.410 55.762 0.648 RESID 665 (E): CB 29.972 29.972 30.826 -0.854 RESID 665 (E): H 8.352 8.352 8.450 -0.097 RESID 666 (I): N 123.828 123.828 121.839 1.989 RESID 666 (I): HA 3.840 3.840 4.022 -0.182 RESID 666 (I): C 174.373 174.373 175.607 -1.234 RESID 666 (I): CA 60.927 60.927 61.559 -0.632 RESID 666 (I): CB 39.541 39.541 38.077 1.464 RESID 666 (I): H 7.938 7.938 8.402 -0.464 RESID 667 (D): N 124.338 124.338 128.556 -4.218 RESID 667 (D): HA 4.619 4.619 4.670 -0.051 RESID 667 (D): C 177.006 177.006 175.864 1.142 RESID 667 (D): CA 52.052 52.052 52.705 -0.652 RESID 667 (D): CB 40.364 40.364 38.818 1.546 RESID 667 (D): H 8.111 8.111 8.741 -0.630 RESID 668 (Y): N 125.199 125.199 121.249 3.950 RESID 668 (Y): HA 4.188 4.188 4.383 -0.195 RESID 668 (Y): C 175.947 175.947 177.536 -1.589 RESID 668 (Y): CA 60.683 60.683 62.011 -1.328 RESID 668 (Y): CB 36.236 36.236 38.288 -2.052 RESID 668 (Y): H 8.495 8.495 7.946 0.549 RESID 669 (T): N 108.617 108.617 109.323 -0.706 RESID 669 (T): HA 4.148 4.148 3.051 1.097 RESID 669 (T): C 175.184 175.184 175.016 0.168 RESID 669 (T): CA 65.022 65.022 63.813 1.209 RESID 669 (T): CB 69.280 69.280 68.306 0.974 RESID 669 (T): H 8.011 8.011 7.957 0.054 RESID 670 (A): N 121.275 121.275 122.867 -1.592 RESID 670 (A): HA 4.076 4.076 3.970 0.106 RESID 670 (A): C 177.815 177.815 177.728 0.087 RESID 670 (A): CA 52.556 52.556 53.102 -0.546 RESID 670 (A): CB 18.874 18.874 18.267 0.607 RESID 670 (A): H 7.411 7.411 7.117 0.294 RESID 671 (Y): N 117.883 117.883 117.685 0.198 RESID 671 (Y): HA 4.301 4.301 4.152 0.149 RESID 671 (Y): C 176.698 176.698 174.686 2.012 RESID 671 (Y): CA 56.986 56.986 56.557 0.429 RESID 671 (Y): CB 36.815 36.815 37.200 -0.385 RESID 671 (Y): H 7.538 7.538 7.068 0.470 RESID 672 (P): HA 4.356 4.356 4.135 0.221 RESID 672 (P): C 173.452 173.452 177.487 -4.035 RESID 672 (P): CA 64.323 64.323 64.686 -0.363 RESID 672 (P): CB 31.223 31.223 32.225 -1.002 RESID 673 (W): N 110.044 110.044 116.426 -6.382 RESID 673 (W): HA 4.792 4.792 4.399 0.393 RESID 673 (W): C 175.577 175.577 176.039 -0.462 RESID 673 (W): CA 53.157 53.157 56.921 -3.764 RESID 673 (W): CB 32.373 32.373 28.573 3.800 RESID 673 (W): H 6.229 6.229 7.446 -1.217 RESID 674 (F): N 123.205 123.205 122.038 1.167 RESID 674 (F): HA 5.171 5.171 4.746 0.425 RESID 674 (F): C 174.832 174.832 174.107 0.725 RESID 674 (F): CA 59.872 59.872 57.838 2.034 RESID 674 (F): CB 40.208 40.208 38.818 1.390 RESID 674 (F): H 7.625 7.625 7.256 0.369 RESID 675 (A): N 130.669 130.669 130.152 0.517 RESID 675 (A): HA 4.948 4.948 5.193 -0.245 RESID 675 (A): C 177.266 177.266 177.105 0.161 RESID 675 (A): CA 51.268 51.268 50.003 1.265 RESID 675 (A): CB 22.428 22.428 22.099 0.329 RESID 675 (A): H 9.097 9.097 8.710 0.387 RESID 676 (G): C 174.230 174.230 174.024 0.206 RESID 676 (G): CA 46.930 46.930 44.678 2.252 RESID 677 (N): N 124.910 124.910 119.986 4.924 RESID 677 (N): HA 4.894 4.894 4.942 -0.048 RESID 677 (N): C 174.597 174.597 174.729 -0.132 RESID 677 (N): CA 52.942 52.942 53.208 -0.266 RESID 677 (N): CB 36.959 36.959 38.057 -1.098 RESID 677 (N): H 8.682 8.682 8.535 0.147 RESID 678 (M): N 122.347 122.347 122.668 -0.321 RESID 678 (M): HA 4.115 4.115 4.642 -0.527 RESID 678 (M): C 175.451 175.451 175.074 0.377 RESID 678 (M): CA 56.675 56.675 54.641 2.034 RESID 678 (M): CB 35.208 35.208 35.132 0.076 RESID 678 (M): H 7.006 7.006 7.670 -0.664 RESID 679 (E): N 124.989 124.989 121.774 3.215 RESID 679 (E): HA 4.291 4.291 4.568 -0.277 RESID 679 (E): C 178.232 178.232 177.420 0.812 RESID 679 (E): CA 56.127 56.127 55.746 0.381 RESID 679 (E): CB 30.932 30.932 31.715 -0.783 RESID 679 (E): H 8.761 8.761 8.678 0.083 RESID 680 (R): N 125.521 125.521 122.122 3.399 RESID 680 (R): HA 3.336 3.336 4.039 -0.703 RESID 680 (R): C 177.707 177.707 178.157 -0.450 RESID 680 (R): CA 61.044 61.044 60.870 0.174 RESID 680 (R): CB 30.057 30.057 29.975 0.082 RESID 680 (R): H 9.406 9.406 8.838 0.568 RESID 681 (Q): N 117.320 117.320 117.704 -0.384 RESID 681 (Q): HA 4.065 4.065 4.022 0.043 RESID 681 (Q): C 178.317 178.317 178.194 0.123 RESID 681 (Q): CA 59.751 59.751 58.833 0.918 RESID 681 (Q): CB 27.784 27.784 27.530 0.254 RESID 681 (Q): H 9.048 9.048 8.670 0.378 RESID 682 (Q): N 117.909 117.909 119.759 -1.850 RESID 682 (Q): HA 4.121 4.121 4.221 -0.100 RESID 682 (Q): C 178.190 178.190 178.619 -0.429 RESID 682 (Q): CA 58.743 58.743 58.767 -0.024 RESID 682 (Q): CB 28.315 28.315 28.396 -0.081 RESID 682 (Q): H 7.182 7.182 8.255 -1.073 RESID 683 (T): N 117.007 117.007 116.846 0.161 RESID 683 (T): HA 3.681 3.681 3.950 -0.269 RESID 683 (T): C 175.786 175.786 176.671 -0.885 RESID 683 (T): CA 67.702 67.702 67.510 0.192 RESID 683 (T): CB 68.000 68.000 68.147 -0.147 RESID 683 (T): H 7.903 7.903 8.319 -0.416 RESID 684 (D): N 122.824 122.824 120.974 1.850 RESID 684 (D): HA 4.280 4.280 4.433 -0.153 RESID 684 (D): C 178.269 178.269 178.213 0.056 RESID 684 (D): CA 58.136 58.136 57.892 0.244 RESID 684 (D): CB 40.178 40.178 40.966 -0.788 RESID 684 (D): H 8.430 8.430 8.392 0.038 RESID 685 (N): N 115.634 115.634 118.738 -3.104 RESID 685 (N): HA 4.359 4.359 4.522 -0.163 RESID 685 (N): C 177.065 177.065 178.334 -1.269 RESID 685 (N): CA 55.911 55.911 55.679 0.232 RESID 685 (N): CB 38.506 38.506 38.384 0.122 RESID 685 (N): H 7.647 7.647 7.740 -0.093 RESID 686 (L): N 120.594 120.594 120.918 -0.324 RESID 686 (L): HA 4.229 4.229 4.197 0.032 RESID 686 (L): C 179.502 179.502 178.557 0.945 RESID 686 (L): CA 57.980 57.980 57.792 0.188 RESID 686 (L): CB 43.103 43.103 42.405 0.698 RESID 686 (L): H 8.093 8.093 8.338 -0.245 RESID 687 (L): N 115.149 115.149 116.444 -1.295 RESID 687 (L): HA 4.082 4.082 4.386 -0.304 RESID 687 (L): C 178.910 178.910 178.107 0.803 RESID 687 (L): CA 56.917 56.917 56.110 0.807 RESID 687 (L): CB 42.898 42.898 42.414 0.484 RESID 687 (L): H 8.386 8.386 7.956 0.430 RESID 688 (K): N 118.086 118.086 117.596 0.490 RESID 688 (K): HA 3.738 3.738 4.071 -0.333 RESID 688 (K): C 177.312 177.312 177.757 -0.445 RESID 688 (K): CA 60.509 60.509 58.454 2.055 RESID 688 (K): CB 32.090 32.090 32.286 -0.196 RESID 688 (K): H 7.752 7.752 8.267 -0.515 RESID 689 (S): N 111.134 111.134 113.251 -2.117 RESID 689 (S): HA 4.460 4.460 4.468 -0.008 RESID 689 (S): C 174.501 174.501 174.961 -0.460 RESID 689 (S): CA 58.559 58.559 59.428 -0.869 RESID 689 (S): CB 63.528 63.528 63.886 -0.358 RESID 689 (S): H 7.629 7.629 8.062 -0.433 RESID 690 (H): N 120.218 120.218 120.418 -0.200 RESID 690 (H): HA 4.656 4.656 4.491 0.165 RESID 690 (H): C 173.855 173.855 174.633 -0.778 RESID 690 (H): CA 56.219 56.219 57.054 -0.835 RESID 690 (H): CB 31.924 31.924 30.626 1.298 RESID 690 (H): H 7.701 7.701 7.519 0.182 RESID 691 (A): N 120.317 120.317 122.079 -1.762 RESID 691 (A): HA 4.331 4.331 4.556 -0.225 RESID 691 (A): C 179.494 179.494 176.877 2.617 RESID 691 (A): CA 51.850 51.850 51.371 0.479 RESID 691 (A): CB 20.045 20.045 20.468 -0.423 RESID 691 (A): H 8.453 8.453 8.686 -0.233 RESID 692 (S): N 117.274 117.274 115.836 1.438 RESID 692 (S): HA 4.089 4.089 4.431 -0.342 RESID 692 (S): C 175.336 175.336 175.412 -0.076 RESID 692 (S): CA 60.531 60.531 60.092 0.439 RESID 692 (S): CB 63.308 63.308 62.962 0.346 RESID 692 (S): H 8.997 8.997 8.557 0.440 RESID 693 (G): N 113.573 113.573 116.375 -2.802 RESID 693 (G): C 174.808 174.808 174.366 0.442 RESID 693 (G): CA 44.859 44.859 45.073 -0.214 RESID 693 (G): H 9.926 9.926 8.479 1.447 RESID 694 (T): N 121.076 121.076 121.487 -0.411 RESID 694 (T): HA 5.962 5.962 4.924 1.038 RESID 694 (T): C 173.297 173.297 173.975 -0.678 RESID 694 (T): CA 63.612 63.612 65.143 -1.531 RESID 694 (T): CB 68.317 68.317 68.491 -0.174 RESID 694 (T): H 8.291 8.291 7.565 0.726 RESID 695 (Y): N 123.616 123.616 124.756 -1.140 RESID 695 (Y): HA 6.041 6.041 5.819 0.222 RESID 695 (Y): C 171.831 171.831 173.311 -1.480 RESID 695 (Y): CA 55.305 55.305 54.592 0.713 RESID 695 (Y): CB 44.359 44.359 42.009 2.350 RESID 695 (Y): H 8.805 8.805 9.111 -0.306 RESID 696 (L): N 115.449 115.449 115.380 0.069 RESID 696 (L): HA 5.159 5.159 5.286 -0.127 RESID 696 (L): C 174.331 174.331 174.767 -0.436 RESID 696 (L): CA 53.857 53.857 54.863 -1.006 RESID 696 (L): CB 46.893 46.893 46.020 0.873 RESID 696 (L): H 9.105 9.105 8.648 0.457 RESID 697 (I): N 121.911 121.911 121.276 0.635 RESID 697 (I): HA 5.419 5.419 5.015 0.404 RESID 697 (I): C 173.476 173.476 175.517 -2.041 RESID 697 (I): CA 59.925 59.925 60.273 -0.348 RESID 697 (I): CB 38.929 38.929 39.449 -0.520 RESID 697 (I): H 9.313 9.313 8.679 0.634 RESID 698 (R): N 122.878 122.878 126.185 -3.307 RESID 698 (R): HA 5.292 5.292 5.190 0.102 RESID 698 (R): C 174.308 174.308 175.027 -0.719 RESID 698 (R): CA 51.744 51.744 53.981 -2.237 RESID 698 (R): CB 33.517 33.517 33.005 0.512 RESID 698 (R): H 9.185 9.185 9.182 0.003 RESID 699 (E): N 122.405 122.405 119.165 3.240 RESID 699 (E): HA 4.897 4.897 4.527 0.370 RESID 699 (E): C 176.242 176.242 175.460 0.782 RESID 699 (E): CA 55.526 55.526 55.423 0.103 RESID 699 (E): CB 32.133 32.133 32.776 -0.643 RESID 699 (E): H 8.634 8.634 8.225 0.409 RESID 700 (R): N 125.045 125.045 123.959 1.086 RESID 700 (R): HA 4.694 4.694 4.623 0.071 RESID 700 (R): CB 31.573 31.573 31.688 -0.115 RESID 700 (R): H 8.639 8.639 8.236 0.403 RESID 701 (P): HA 4.414 4.414 4.207 0.207 RESID 701 (P): CA 63.411 63.411 63.510 -0.099 RESID 701 (P): CB 30.498 30.498 30.961 -0.463 RESID 702 (A): N 122.925 122.925 126.857 -3.932 RESID 702 (A): HA 4.322 4.322 4.564 -0.242 RESID 702 (A): C 176.610 176.610 176.768 -0.158 RESID 702 (A): CA 51.802 51.802 51.312 0.490 RESID 702 (A): CB 20.391 20.391 21.065 -0.674 RESID 702 (A): H 7.888 7.888 7.611 0.277 RESID 703 (E): N 118.799 118.799 120.213 -1.414 RESID 703 (E): HA 4.237 4.237 4.268 -0.031 RESID 703 (E): C 176.717 176.717 177.560 -0.843 RESID 703 (E): CA 56.901 56.901 58.174 -1.273 RESID 703 (E): CB 30.086 30.086 29.610 0.476 RESID 703 (E): H 7.947 7.947 8.798 -0.851 RESID 704 (A): N 120.631 120.631 121.829 -1.198 RESID 704 (A): HA 4.415 4.415 4.243 0.172 RESID 704 (A): C 178.411 178.411 177.252 1.159 RESID 704 (A): CA 54.208 54.208 53.589 0.619 RESID 704 (A): CB 19.243 19.243 19.121 0.122 RESID 704 (A): H 8.643 8.643 7.905 0.738 RESID 705 (E): N 119.341 119.341 117.311 2.030 RESID 705 (E): HA 4.856 4.856 4.939 -0.083 RESID 705 (E): C 176.013 176.013 175.782 0.231 RESID 705 (E): CA 54.858 54.858 55.555 -0.697 RESID 705 (E): CB 26.834 26.834 30.303 -3.469 RESID 705 (E): H 7.635 7.635 8.180 -0.545 RESID 706 (R): N 120.355 120.355 121.237 -0.882 RESID 706 (R): HA 3.965 3.965 4.331 -0.366 RESID 706 (R): C 175.117 175.117 175.207 -0.090 RESID 706 (R): CA 58.155 58.155 56.827 1.328 RESID 706 (R): CB 31.691 31.691 32.932 -1.241 RESID 706 (R): H 7.971 7.971 7.933 0.038 RESID 707 (F): N 112.251 112.251 114.986 -2.735 RESID 707 (F): HA 5.905 5.905 4.825 1.080 RESID 707 (F): C 173.875 173.875 173.515 0.360 RESID 707 (F): CA 54.809 54.809 56.894 -2.085 RESID 707 (F): CB 43.075 43.075 43.979 -0.904 RESID 707 (F): H 7.857 7.857 7.470 0.387 RESID 708 (A): N 118.730 118.730 121.760 -3.030 RESID 708 (A): HA 5.454 5.454 5.053 0.401 RESID 708 (A): C 176.479 176.479 174.954 1.525 RESID 708 (A): CA 50.842 50.842 51.285 -0.443 RESID 708 (A): CB 21.718 21.718 21.822 -0.104 RESID 708 (A): H 9.205 9.205 8.938 0.267 RESID 709 (I): N 120.037 120.037 123.527 -3.490 RESID 709 (I): HA 4.746 4.746 4.970 -0.224 RESID 709 (I): C 175.120 175.120 175.244 -0.124 RESID 709 (I): CA 60.723 60.723 59.927 0.796 RESID 709 (I): CB 40.300 40.300 40.762 -0.462 RESID 709 (I): H 9.262 9.262 9.162 0.100 RESID 710 (S): N 125.087 125.087 119.210 5.877 RESID 710 (S): HA 5.468 5.468 5.249 0.219 RESID 710 (S): C 172.060 172.060 172.512 -0.452 RESID 710 (S): CA 57.761 57.761 57.709 0.052 RESID 710 (S): CB 65.210 65.210 65.939 -0.729 RESID 710 (S): H 9.205 9.205 8.639 0.566 RESID 711 (I): N 121.753 121.753 123.154 -1.401 RESID 711 (I): HA 5.195 5.195 5.187 0.008 RESID 711 (I): C 173.070 173.070 173.186 -0.116 RESID 711 (I): CA 57.755 57.755 59.258 -1.502 RESID 711 (I): CB 43.357 43.357 43.097 0.260 RESID 711 (I): H 8.989 8.989 8.412 0.577 RESID 712 (K): N 128.758 128.758 126.139 2.619 RESID 712 (K): HA 4.787 4.787 5.082 -0.295 RESID 712 (K): C 174.899 174.899 175.119 -0.220 RESID 712 (K): CA 54.367 54.367 55.132 -0.764 RESID 712 (K): CB 33.358 33.358 34.143 -0.785 RESID 712 (K): H 8.894 8.894 8.291 0.603 RESID 713 (F): N 130.369 130.369 126.427 3.942 RESID 713 (F): HA 4.947 4.947 5.129 -0.182 RESID 713 (F): C 174.238 174.238 174.488 -0.250 RESID 713 (F): CA 58.165 58.165 57.020 1.145 RESID 713 (F): CB 41.804 41.804 42.647 -0.843 RESID 713 (F): H 9.464 9.464 9.179 0.285 RESID 714 (N): N 125.719 125.719 126.587 -0.868 RESID 714 (N): HA 3.941 3.941 4.143 -0.202 RESID 714 (N): C 174.003 174.003 174.527 -0.524 RESID 714 (N): CA 55.230 55.230 54.209 1.020 RESID 714 (N): CB 36.140 36.140 36.929 -0.789 RESID 714 (N): H 8.411 8.411 8.696 -0.285 RESID 715 (D): N 117.904 117.904 113.697 4.207 RESID 715 (D): HA 4.621 4.621 4.327 0.294 RESID 715 (D): C 174.858 174.858 175.153 -0.295 RESID 715 (D): CA 55.182 55.182 55.921 -0.739 RESID 715 (D): CB 40.886 40.886 40.420 0.466 RESID 715 (D): H 8.542 8.542 8.672 -0.130 RESID 716 (E): N 118.707 118.707 117.695 1.012 RESID 716 (E): HA 4.710 4.710 4.669 0.041 RESID 716 (E): C 173.755 173.755 174.293 -0.538 RESID 716 (E): CA 55.047 55.047 55.642 -0.595 RESID 716 (E): CB 34.286 34.286 33.725 0.561 RESID 716 (E): H 7.889 7.889 7.718 0.171 RESID 717 (V): N 120.720 120.720 124.879 -4.159 RESID 717 (V): HA 4.430 4.430 4.430 -0.000 RESID 717 (V): C 175.071 175.071 175.962 -0.891 RESID 717 (V): CA 62.139 62.139 61.863 0.276 RESID 717 (V): CB 32.071 32.071 31.770 0.301 RESID 717 (V): H 8.536 8.536 8.578 -0.042 RESID 718 (K): N 126.403 126.403 127.821 -1.418 RESID 718 (K): HA 4.555 4.555 4.760 -0.205 RESID 718 (K): C 174.578 174.578 175.332 -0.754 RESID 718 (K): CA 53.117 53.117 53.980 -0.862 RESID 718 (K): CB 34.906 34.906 35.330 -0.424 RESID 718 (K): H 8.879 8.879 8.625 0.254 RESID 719 (H): N 118.939 118.939 119.845 -0.906 RESID 719 (H): HA 5.510 5.510 5.008 0.502 RESID 719 (H): C 174.482 174.482 174.781 -0.299 RESID 719 (H): CA 55.418 55.418 55.222 0.196 RESID 719 (H): CB 35.249 35.249 32.108 3.141 RESID 719 (H): H 8.846 8.846 8.569 0.277 RESID 720 (I): N 124.690 124.690 125.714 -1.024 RESID 720 (I): HA 4.508 4.508 4.312 0.196 RESID 720 (I): C 176.221 176.221 174.489 1.732 RESID 720 (I): CA 60.283 60.283 60.419 -0.136 RESID 720 (I): CB 43.022 43.022 40.099 2.923 RESID 720 (I): H 9.704 9.704 9.224 0.480 RESID 721 (K): N 126.432 126.432 127.782 -1.350 RESID 721 (K): HA 4.135 4.135 4.471 -0.336 RESID 721 (K): C 174.783 174.783 175.580 -0.797 RESID 721 (K): CA 58.478 58.478 55.894 2.584 RESID 721 (K): CB 33.853 33.853 33.238 0.615 RESID 721 (K): H 9.100 9.100 8.590 0.510 RESID 722 (V): N 123.306 123.306 121.876 1.430 RESID 722 (V): HA 4.258 4.258 4.117 0.141 RESID 722 (V): C 174.284 174.284 173.991 0.293 RESID 722 (V): CA 61.293 61.293 62.185 -0.892 RESID 722 (V): CB 32.546 32.546 33.357 -0.811 RESID 722 (V): H 8.441 8.441 8.443 -0.002 RESID 723 (V): N 126.508 126.508 125.583 0.925 RESID 723 (V): HA 4.282 4.282 4.536 -0.254 RESID 723 (V): C 174.127 174.127 174.599 -0.472 RESID 723 (V): CA 61.600 61.600 61.111 0.489 RESID 723 (V): CB 33.717 33.717 33.395 0.322 RESID 723 (V): H 8.462 8.462 8.046 0.416 RESID 724 (E): N 126.016 126.016 129.848 -3.832 RESID 724 (E): HA 5.226 5.226 4.659 0.567 RESID 724 (E): C 175.409 175.409 175.115 0.294 RESID 724 (E): CA 54.751 54.751 55.721 -0.970 RESID 724 (E): CB 32.457 32.457 31.151 1.306 RESID 724 (E): H 8.619 8.619 8.252 0.367 RESID 725 (K): N 125.813 125.813 124.468 1.345 RESID 725 (K): HA 4.497 4.497 4.522 -0.025 RESID 725 (K): C 175.635 175.635 175.342 0.293 RESID 725 (K): CA 56.423 56.423 55.310 1.113 RESID 725 (K): CB 35.298 35.298 35.480 -0.182 RESID 725 (K): H 8.740 8.740 8.577 0.163 RESID 726 (D): N 126.958 126.958 123.260 3.698 RESID 726 (D): HA 4.231 4.231 4.361 -0.130 RESID 726 (D): C 174.341 174.341 175.064 -0.723 RESID 726 (D): CA 56.253 56.253 55.617 0.636 RESID 726 (D): CB 39.499 39.499 38.993 0.506 RESID 726 (D): H 9.499 9.499 8.879 0.620 RESID 727 (N): N 110.214 110.214 113.148 -2.934 RESID 727 (N): HA 4.265 4.265 4.077 0.188 RESID 727 (N): C 173.779 173.779 173.142 0.637 RESID 727 (N): CA 54.689 54.689 54.405 0.284 RESID 727 (N): CB 37.488 37.488 37.334 0.154 RESID 727 (N): H 8.348 8.348 8.592 -0.244 RESID 728 (W): N 119.007 119.007 115.146 3.861 RESID 728 (W): HA 5.390 5.390 5.058 0.332 RESID 728 (W): C 174.779 174.779 175.013 -0.234 RESID 728 (W): CA 56.826 56.826 55.488 1.338 RESID 728 (W): CB 33.555 33.555 32.263 1.292 RESID 728 (W): H 8.063 8.063 7.431 0.632 RESID 729 (I): N 122.016 122.016 122.459 -0.443 RESID 729 (I): HA 5.600 5.600 4.317 1.283 RESID 729 (I): C 175.184 175.184 173.912 1.272 RESID 729 (I): CA 58.854 58.854 60.516 -1.662 RESID 729 (I): CB 41.596 41.596 39.929 1.667 RESID 729 (I): H 9.378 9.378 9.181 0.197 RESID 730 (H): N 121.306 121.306 123.661 -2.355 RESID 730 (H): HA 5.218 5.218 5.118 0.100 RESID 730 (H): C 173.714 173.714 174.346 -0.632 RESID 730 (H): CA 56.642 56.642 55.781 0.861 RESID 730 (H): CB 32.505 32.505 31.495 1.010 RESID 730 (H): H 9.048 9.048 7.781 1.267 RESID 731 (I): N 112.643 112.643 115.009 -2.366 RESID 731 (I): HA 4.937 4.937 4.321 0.616 RESID 731 (I): C 175.442 175.442 175.702 -0.260 RESID 731 (I): CA 62.678 62.678 62.232 0.446 RESID 731 (I): CB 39.406 39.406 39.051 0.355 RESID 731 (I): H 9.499 9.499 8.534 0.965 RESID 732 (T): N 115.752 115.752 112.075 3.677 RESID 732 (T): HA 4.812 4.812 4.460 0.352 RESID 732 (T): C 173.575 173.575 174.250 -0.675 RESID 732 (T): CA 58.650 58.650 59.697 -1.047 RESID 732 (T): CB 70.177 70.177 71.347 -1.170 RESID 732 (T): H 8.364 8.364 7.724 0.640 RESID 733 (E): N 124.910 124.910 119.096 5.814 RESID 733 (E): HA 2.973 2.973 4.413 -1.440 RESID 733 (E): C 175.609 175.609 175.441 0.168 RESID 733 (E): CA 58.662 58.662 55.871 2.791 RESID 733 (E): CB 28.963 28.963 29.112 -0.149 RESID 733 (E): H 8.754 8.754 8.745 0.009 RESID 734 (A): N 117.847 117.847 121.137 -3.290 RESID 734 (A): HA 3.940 3.940 4.462 -0.522 RESID 734 (A): C 177.033 177.033 176.932 0.101 RESID 734 (A): CA 53.174 53.174 52.430 0.744 RESID 734 (A): CB 19.493 19.493 20.526 -1.033 RESID 734 (A): H 7.538 7.538 7.360 0.178 RESID 735 (K): N 119.518 119.518 121.115 -1.597 RESID 735 (K): HA 4.111 4.111 4.082 0.029 RESID 735 (K): C 171.953 171.953 175.164 -3.211 RESID 735 (K): CA 54.699 54.699 55.891 -1.192 RESID 735 (K): CB 33.285 33.285 32.924 0.361 RESID 735 (K): H 7.326 7.326 7.683 -0.357 RESID 736 (K): N 123.200 123.200 119.793 3.407 RESID 736 (K): HA 4.731 4.731 4.488 0.243 RESID 736 (K): C 175.123 175.123 174.831 0.292 RESID 736 (K): CA 55.110 55.110 54.718 0.392 RESID 736 (K): CB 34.970 34.970 34.955 0.015 RESID 736 (K): H 7.893 7.893 7.725 0.168 RESID 737 (F): N 117.916 117.916 120.534 -2.618 RESID 737 (F): HA 4.994 4.994 4.659 0.335 RESID 737 (F): C 175.595 175.595 176.069 -0.474 RESID 737 (F): CA 56.941 56.941 56.909 0.032 RESID 737 (F): CB 43.413 43.413 42.910 0.503 RESID 737 (F): H 9.121 9.121 9.072 0.049 RESID 738 (D): N 119.341 119.341 119.495 -0.154 RESID 738 (D): HA 4.749 4.749 5.063 -0.314 RESID 738 (D): C 176.035 176.035 175.939 0.096 RESID 738 (D): CA 55.712 55.712 55.897 -0.185 RESID 738 (D): CB 41.709 41.709 41.785 -0.076 RESID 738 (D): H 9.377 9.377 9.109 0.268 RESID 739 (S): N 108.518 108.518 109.757 -1.239 RESID 739 (S): HA 4.694 4.694 4.617 0.077 RESID 739 (S): C 173.791 173.791 174.574 -0.783 RESID 739 (S): CA 57.049 57.049 57.300 -0.251 RESID 739 (S): CB 66.839 66.839 65.666 1.173 RESID 739 (S): H 7.447 7.447 7.490 -0.043 RESID 740 (L): N 122.626 122.626 123.632 -1.006 RESID 740 (L): HA 3.811 3.811 4.163 -0.352 RESID 740 (L): C 177.172 177.172 177.894 -0.722 RESID 740 (L): CA 57.469 57.469 58.129 -0.660 RESID 740 (L): CB 40.819 40.819 42.015 -1.196 RESID 740 (L): H 8.969 8.969 8.592 0.377 RESID 741 (L): N 116.575 116.575 119.069 -2.494 RESID 741 (L): HA 3.837 3.837 3.907 -0.070 RESID 741 (L): C 177.492 177.492 178.478 -0.986 RESID 741 (L): CA 58.264 58.264 58.673 -0.409 RESID 741 (L): CB 41.929 41.929 41.692 0.237 RESID 741 (L): H 7.770 7.770 8.157 -0.387 RESID 742 (E): N 116.865 116.865 119.052 -2.187 RESID 742 (E): HA 3.918 3.918 4.087 -0.169 RESID 742 (E): C 178.252 178.252 178.996 -0.744 RESID 742 (E): CA 59.391 59.391 59.608 -0.217 RESID 742 (E): CB 30.459 30.459 29.493 0.966 RESID 742 (E): H 7.585 7.585 8.095 -0.510 RESID 743 (L): N 122.164 122.164 120.556 1.608 RESID 743 (L): HA 2.028 2.028 2.506 -0.478 RESID 743 (L): C 177.335 177.335 178.210 -0.875 RESID 743 (L): CA 58.771 58.771 57.825 0.946 RESID 743 (L): CB 41.827 41.827 41.648 0.179 RESID 743 (L): H 7.109 7.109 7.368 -0.259 RESID 744 (V): N 119.760 119.760 118.440 1.320 RESID 744 (V): HA 2.853 2.853 3.374 -0.521 RESID 744 (V): C 177.675 177.675 178.558 -0.883 RESID 744 (V): CA 67.113 67.113 66.228 0.885 RESID 744 (V): CB 31.111 31.111 30.521 0.590 RESID 744 (V): H 8.113 8.113 8.350 -0.237 RESID 745 (E): N 116.227 116.227 119.596 -3.369 RESID 745 (E): HA 3.762 3.762 3.838 -0.076 RESID 745 (E): C 179.530 179.530 179.039 0.491 RESID 745 (E): CA 59.438 59.438 59.547 -0.109 RESID 745 (E): CB 29.152 29.152 29.725 -0.573 RESID 745 (E): H 8.182 8.182 8.463 -0.281 RESID 746 (Y): N 120.102 120.102 120.274 -0.172 RESID 746 (Y): HA 4.147 4.147 4.177 -0.030 RESID 746 (Y): C 179.970 179.970 178.290 1.680 RESID 746 (Y): CA 62.730 62.730 62.184 0.547 RESID 746 (Y): CB 38.888 38.888 39.020 -0.132 RESID 746 (Y): H 7.795 7.795 8.191 -0.396 RESID 747 (Y): N 118.508 118.508 116.332 2.176 RESID 747 (Y): HA 5.101 5.101 4.610 0.491 RESID 747 (Y): C 175.885 175.885 178.000 -2.115 RESID 747 (Y): CA 61.177 61.177 60.721 0.456 RESID 747 (Y): CB 37.043 37.043 37.805 -0.762 RESID 747 (Y): H 7.798 7.798 8.425 -0.627 RESID 748 (Q): N 118.741 118.741 118.790 -0.049 RESID 748 (Q): HA 4.420 4.420 3.817 0.603 RESID 748 (Q): C 177.767 177.767 177.266 0.501 RESID 748 (Q): CA 57.871 57.871 59.105 -1.234 RESID 748 (Q): CB 28.673 28.673 28.647 0.026 RESID 748 (Q): H 7.925 7.925 7.902 0.023 RESID 749 (C): N 111.312 111.312 113.435 -2.123 RESID 749 (C): HA 4.641 4.641 4.269 0.372 RESID 749 (C): C 173.010 173.010 175.006 -1.996 RESID 749 (C): CA 57.535 57.535 59.078 -1.543 RESID 749 (C): CB 29.179 29.179 28.525 0.654 RESID 749 (C): H 7.178 7.178 7.461 -0.283 RESID 750 (H): N 120.386 120.386 119.041 1.345 RESID 750 (H): HA 4.368 4.368 4.528 -0.160 RESID 750 (H): C 171.815 171.815 174.487 -2.672 RESID 750 (H): CA 55.168 55.168 55.824 -0.656 RESID 750 (H): CB 29.306 29.306 30.284 -0.978 RESID 750 (H): H 7.540 7.540 7.378 0.162 RESID 751 (S): N 113.259 113.259 117.188 -3.929 RESID 751 (S): HA 3.812 3.812 4.435 -0.623 RESID 751 (S): C 176.644 176.644 175.694 0.950 RESID 751 (S): CA 58.040 58.040 57.675 0.365 RESID 751 (S): CB 62.954 62.954 64.116 -1.162 RESID 751 (S): H 8.397 8.397 8.631 -0.234 RESID 752 (L): N 127.166 127.166 123.307 3.859 RESID 752 (L): HA 4.140 4.140 4.649 -0.509 RESID 752 (L): C 177.462 177.462 177.246 0.216 RESID 752 (L): CA 58.300 58.300 54.978 3.322 RESID 752 (L): CB 42.332 42.332 41.262 1.070 RESID 752 (L): H 8.580 8.580 8.400 0.180 RESID 753 (K): N 122.119 122.119 119.942 2.177 RESID 753 (K): HA 4.440 4.440 4.569 -0.129 RESID 753 (K): C 176.253 176.253 178.453 -2.200 RESID 753 (K): CA 57.229 57.229 58.695 -1.466 RESID 753 (K): CB 32.344 32.344 31.794 0.550 RESID 753 (K): H 8.322 8.322 7.553 0.769 RESID 754 (E): N 115.310 115.310 119.090 -3.780 RESID 754 (E): HA 4.137 4.137 4.055 0.082 RESID 754 (E): C 176.704 176.704 177.751 -1.047 RESID 754 (E): CA 58.489 58.489 58.700 -0.211 RESID 754 (E): CB 29.677 29.677 29.432 0.245 RESID 754 (E): H 7.197 7.197 8.202 -1.005 RESID 755 (S): N 113.390 113.390 114.175 -0.785 RESID 755 (S): HA 4.583 4.583 4.284 0.299 RESID 755 (S): C 171.185 171.185 174.609 -3.424 RESID 755 (S): CA 59.569 59.569 60.214 -0.645 RESID 755 (S): CB 66.435 66.435 63.772 2.663 RESID 755 (S): H 7.857 7.857 8.100 -0.243 RESID 756 (F): N 121.328 121.328 121.146 0.182 RESID 756 (F): HA 4.765 4.765 4.778 -0.013 RESID 756 (F): C 175.774 175.774 175.892 -0.118 RESID 756 (F): CA 56.871 56.871 56.079 0.792 RESID 756 (F): CB 39.711 39.711 39.096 0.615 RESID 756 (F): H 8.409 8.409 8.330 0.079 RESID 757 (K): N 121.656 121.656 125.437 -3.781 RESID 757 (K): HA 4.113 4.113 4.173 -0.060 RESID 757 (K): C 177.188 177.188 177.697 -0.509 RESID 757 (K): CA 59.736 59.736 59.553 0.183 RESID 757 (K): CB 32.356 32.356 32.366 -0.010 RESID 757 (K): H 8.602 8.602 8.830 -0.228 RESID 758 (Q): N 115.783 115.783 117.179 -1.396 RESID 758 (Q): HA 4.383 4.383 4.226 0.157 RESID 758 (Q): C 175.849 175.849 176.317 -0.468 RESID 758 (Q): CA 55.832 55.832 57.876 -2.044 RESID 758 (Q): CB 28.317 28.317 28.937 -0.620 RESID 758 (Q): H 9.139 9.139 8.515 0.624 RESID 759 (L): N 124.876 124.876 119.365 5.511 RESID 759 (L): HA 3.692 3.692 4.566 -0.874 RESID 759 (L): C 173.219 173.219 175.634 -2.415 RESID 759 (L): CA 52.448 52.448 54.925 -2.477 RESID 759 (L): CB 41.988 41.988 43.615 -1.627 RESID 759 (L): H 7.924 7.924 7.671 0.253 RESID 760 (D): N 119.263 119.263 118.142 1.121 RESID 760 (D): HA 4.567 4.567 4.740 -0.173 RESID 760 (D): C 173.570 173.570 174.312 -0.742 RESID 760 (D): CA 51.875 51.875 53.779 -1.904 RESID 760 (D): CB 39.029 39.029 42.380 -3.351 RESID 760 (D): H 6.564 6.564 7.735 -1.171 RESID 761 (T): N 117.311 117.311 114.194 3.117 RESID 761 (T): HA 4.701 4.701 4.564 0.137 RESID 761 (T): C 172.169 172.169 172.942 -0.773 RESID 761 (T): CA 60.491 60.491 59.534 0.957 RESID 761 (T): CB 69.358 69.358 70.465 -1.107 RESID 761 (T): H 7.699 7.699 7.273 0.426 RESID 762 (T): N 114.211 114.211 113.616 0.595 RESID 762 (T): HA 4.603 4.603 4.474 0.129 RESID 762 (T): C 175.647 175.647 173.701 1.946 RESID 762 (T): CA 60.899 60.899 59.551 1.348 RESID 762 (T): CB 70.981 70.981 71.871 -0.890 RESID 762 (T): H 7.300 7.300 7.907 -0.607 RESID 763 (L): N 117.640 117.640 121.645 -4.005 RESID 763 (L): HA 3.523 3.523 3.854 -0.331 RESID 763 (L): C 174.500 174.500 176.276 -1.776 RESID 763 (L): CA 54.155 54.155 54.817 -0.662 RESID 763 (L): CB 35.747 35.747 39.707 -3.960 RESID 763 (L): H 8.113 8.113 8.505 -0.392 RESID 764 (K): N 127.345 127.345 125.149 2.196 RESID 764 (K): HA 4.011 4.011 4.092 -0.081 RESID 764 (K): C 176.781 176.781 176.362 0.419 RESID 764 (K): CA 59.888 59.888 57.254 2.634 RESID 764 (K): CB 35.223 35.223 34.388 0.835 RESID 764 (K): H 7.181 7.181 7.881 -0.700 RESID 765 (Y): N 115.756 115.756 116.519 -0.763 RESID 765 (Y): HA 5.521 5.521 4.952 0.569 RESID 765 (Y): C 172.106 172.106 172.743 -0.637 RESID 765 (Y): CA 52.621 52.621 55.231 -2.610 RESID 765 (Y): CB 40.518 40.518 39.240 1.278 RESID 765 (Y): H 7.877 7.877 7.635 0.242 RESID 766 (P): HA 3.673 3.673 4.437 -0.764 RESID 766 (P): C 180.696 180.696 176.344 4.352 RESID 766 (P): CA 62.611 62.611 61.860 0.751 RESID 767 (Y): N 122.570 122.570 113.803 8.767 RESID 767 (Y): HA 3.817 3.817 4.382 -0.565 RESID 767 (Y): C 174.769 174.769 177.727 -2.958 RESID 767 (Y): CA 61.183 61.183 59.513 1.670 RESID 767 (Y): CB 37.467 37.467 37.896 -0.429 RESID 767 (Y): H 8.341 8.341 8.128 0.213 RESID 768 (K): N 118.398 118.398 120.122 -1.724 RESID 768 (K): HA 3.942 3.942 3.902 0.040 RESID 768 (K): C 176.453 176.453 175.782 0.671 RESID 768 (K): CA 56.901 56.901 58.493 -1.592 RESID 768 (K): CB 32.581 32.581 32.304 0.277 RESID 768 (K): H 6.790 6.790 6.852 -0.062 RESID 769 (S): N 114.260 114.260 111.292 2.968 RESID 769 (S): HA 4.384 4.384 4.172 0.212 RESID 769 (S): C 174.124 174.124 173.722 0.402 RESID 769 (S): CA 58.802 58.802 58.905 -0.103 RESID 769 (S): CB 64.206 64.206 63.175 1.031 RESID 769 (S): H 7.769 7.769 7.997 -0.228 RESID 770 (R): N 122.485 122.485 123.857 -1.372 RESID 770 (R): HA 4.378 4.378 4.567 -0.189 RESID 770 (R): C 175.139 175.139 176.057 -0.918 RESID 770 (R): CA 55.628 55.628 55.197 0.431 RESID 770 (R): CB 30.935 30.935 31.409 -0.474 RESID 770 (R): H 8.109 8.109 8.521 -0.412 N HA C CA CB H RESID 661 (P): ----- 0.143 ----- ----- ----- ----- RESID 662 (P): ----- -0.094 0.978 0.012 -0.451 ----- RESID 663 (S): -0.206 -0.286 0.636 0.795 0.597 0.030 RESID 664 (R): 0.487 -0.244 -0.460 0.883 -0.825 0.521 RESID 665 (E): 2.275 -0.214 -0.542 0.648 -0.854 -0.097 RESID 666 (I): 1.989 -0.182 -1.234 -0.632 1.464 -0.464 RESID 667 (D): -4.218 -0.051 1.142 -0.652 1.546 -0.630 RESID 668 (Y): 3.950 -0.195 -1.589 -1.328 -2.052 0.549 RESID 669 (T): -0.706 1.097 0.168 1.209 0.974 0.054 RESID 670 (A): -1.592 0.106 0.087 -0.546 0.607 0.294 RESID 671 (Y): 0.198 0.149 2.012 0.429 -0.385 0.470 RESID 672 (P): ----- 0.221 -4.035 -0.363 -1.002 ----- RESID 673 (W): -6.382 0.393 -0.462 -3.764 3.800 -1.217 RESID 674 (F): 1.167 0.425 0.725 2.034 1.390 0.369 RESID 675 (A): 0.517 -0.245 0.161 1.265 0.329 0.387 RESID 676 (G): ----- ----- 0.206 2.252 ----- ----- RESID 677 (N): 4.924 -0.048 -0.132 -0.266 -1.098 0.147 RESID 678 (M): -0.321 -0.527 0.377 2.034 0.076 -0.664 RESID 679 (E): 3.215 -0.277 0.812 0.381 -0.783 0.083 RESID 680 (R): 3.399 -0.703 -0.450 0.174 0.082 0.568 RESID 681 (Q): -0.384 0.043 0.123 0.918 0.254 0.378 RESID 682 (Q): -1.850 -0.100 -0.429 -0.024 -0.081 -1.073 RESID 683 (T): 0.161 -0.269 -0.885 0.192 -0.147 -0.416 RESID 684 (D): 1.850 -0.153 0.056 0.244 -0.788 0.038 RESID 685 (N): -3.104 -0.163 -1.269 0.232 0.122 -0.093 RESID 686 (L): -0.324 0.032 0.945 0.188 0.698 -0.245 RESID 687 (L): -1.295 -0.304 0.803 0.807 0.484 0.430 RESID 688 (K): 0.490 -0.333 -0.445 2.055 -0.196 -0.515 RESID 689 (S): -2.117 -0.008 -0.460 -0.869 -0.358 -0.433 RESID 690 (H): -0.200 0.165 -0.778 -0.835 1.298 0.182 RESID 691 (A): -1.762 -0.225 2.617 0.479 -0.423 -0.233 RESID 692 (S): 1.438 -0.342 -0.076 0.439 0.346 0.440 RESID 693 (G): -2.802 ----- 0.442 -0.214 ----- 1.447 RESID 694 (T): -0.411 1.038 -0.678 -1.531 -0.174 0.726 RESID 695 (Y): -1.140 0.222 -1.480 0.713 2.350 -0.306 RESID 696 (L): 0.069 -0.127 -0.436 -1.006 0.873 0.457 RESID 697 (I): 0.635 0.404 -2.041 -0.348 -0.520 0.634 RESID 698 (R): -3.307 0.102 -0.719 -2.237 0.512 0.003 RESID 699 (E): 3.240 0.370 0.782 0.103 -0.643 0.409 RESID 700 (R): 1.086 0.071 ----- ----- -0.115 0.403 RESID 701 (P): ----- 0.207 ----- -0.099 -0.463 ----- RESID 702 (A): -3.932 -0.242 -0.158 0.490 -0.674 0.277 RESID 703 (E): -1.414 -0.031 -0.843 -1.273 0.476 -0.851 RESID 704 (A): -1.198 0.172 1.159 0.619 0.122 0.738 RESID 705 (E): 2.030 -0.083 0.231 -0.697 -3.469 -0.545 RESID 706 (R): -0.882 -0.366 -0.090 1.328 -1.241 0.038 RESID 707 (F): -2.735 1.080 0.360 -2.085 -0.904 0.387 RESID 708 (A): -3.030 0.401 1.525 -0.443 -0.104 0.267 RESID 709 (I): -3.490 -0.224 -0.124 0.796 -0.462 0.100 RESID 710 (S): 5.877 0.219 -0.452 0.052 -0.729 0.566 RESID 711 (I): -1.401 0.008 -0.116 -1.502 0.260 0.577 RESID 712 (K): 2.619 -0.295 -0.220 -0.764 -0.785 0.603 RESID 713 (F): 3.942 -0.182 -0.250 1.145 -0.843 0.285 RESID 714 (N): -0.868 -0.202 -0.524 1.020 -0.789 -0.285 RESID 715 (D): 4.207 0.294 -0.295 -0.739 0.466 -0.130 RESID 716 (E): 1.012 0.041 -0.538 -0.595 0.561 0.171 RESID 717 (V): -4.159 -0.000 -0.891 0.276 0.301 -0.042 RESID 718 (K): -1.418 -0.205 -0.754 -0.862 -0.424 0.254 RESID 719 (H): -0.906 0.502 -0.299 0.196 3.141 0.277 RESID 720 (I): -1.024 0.196 1.732 -0.136 2.923 0.480 RESID 721 (K): -1.350 -0.336 -0.797 2.584 0.615 0.510 RESID 722 (V): 1.430 0.141 0.293 -0.892 -0.811 -0.002 RESID 723 (V): 0.925 -0.254 -0.472 0.489 0.322 0.416 RESID 724 (E): -3.832 0.567 0.294 -0.970 1.306 0.367 RESID 725 (K): 1.345 -0.025 0.293 1.113 -0.182 0.163 RESID 726 (D): 3.698 -0.130 -0.723 0.636 0.506 0.620 RESID 727 (N): -2.934 0.188 0.637 0.284 0.154 -0.244 RESID 728 (W): 3.861 0.332 -0.234 1.338 1.292 0.632 RESID 729 (I): -0.443 1.283 1.272 -1.662 1.667 0.197 RESID 730 (H): -2.355 0.100 -0.632 0.861 1.010 1.267 RESID 731 (I): -2.366 0.616 -0.260 0.446 0.355 0.965 RESID 732 (T): 3.677 0.352 -0.675 -1.047 -1.170 0.640 RESID 733 (E): 5.814 -1.440 0.168 2.791 -0.149 0.009 RESID 734 (A): -3.290 -0.522 0.101 0.744 -1.033 0.178 RESID 735 (K): -1.597 0.029 -3.211 -1.192 0.361 -0.357 RESID 736 (K): 3.407 0.243 0.292 0.392 0.015 0.168 RESID 737 (F): -2.618 0.335 -0.474 0.032 0.503 0.049 RESID 738 (D): -0.154 -0.314 0.096 -0.185 -0.076 0.268 RESID 739 (S): -1.239 0.077 -0.783 -0.251 1.173 -0.043 RESID 740 (L): -1.006 -0.352 -0.722 -0.660 -1.196 0.377 RESID 741 (L): -2.494 -0.070 -0.986 -0.409 0.237 -0.387 RESID 742 (E): -2.187 -0.169 -0.744 -0.217 0.966 -0.510 RESID 743 (L): 1.608 -0.478 -0.875 0.946 0.179 -0.259 RESID 744 (V): 1.320 -0.521 -0.883 0.885 0.590 -0.237 RESID 745 (E): -3.369 -0.076 0.491 -0.109 -0.573 -0.281 RESID 746 (Y): -0.172 -0.030 1.680 0.547 -0.132 -0.396 RESID 747 (Y): 2.176 0.491 -2.115 0.456 -0.762 -0.627 RESID 748 (Q): -0.049 0.603 0.501 -1.234 0.026 0.023 RESID 749 (C): -2.123 0.372 -1.996 -1.543 0.654 -0.283 RESID 750 (H): 1.345 -0.160 -2.672 -0.656 -0.978 0.162 RESID 751 (S): -3.929 -0.623 0.950 0.365 -1.162 -0.234 RESID 752 (L): 3.859 -0.509 0.216 3.322 1.070 0.180 RESID 753 (K): 2.177 -0.129 -2.200 -1.466 0.550 0.769 RESID 754 (E): -3.780 0.082 -1.047 -0.211 0.245 -1.005 RESID 755 (S): -0.785 0.299 -3.424 -0.645 2.663 -0.243 RESID 756 (F): 0.182 -0.013 -0.118 0.792 0.615 0.079 RESID 757 (K): -3.781 -0.060 -0.509 0.183 -0.010 -0.228 RESID 758 (Q): -1.396 0.157 -0.468 -2.044 -0.620 0.624 RESID 759 (L): 5.511 -0.874 -2.415 -2.477 -1.627 0.253 RESID 760 (D): 1.121 -0.173 -0.742 -1.904 -3.351 -1.171 RESID 761 (T): 3.117 0.137 -0.773 0.957 -1.107 0.426 RESID 762 (T): 0.595 0.129 1.946 1.348 -0.890 -0.607 RESID 763 (L): -4.005 -0.331 -1.776 -0.662 -3.960 -0.392 RESID 764 (K): 2.196 -0.081 0.419 2.634 0.835 -0.700 RESID 765 (Y): -0.763 0.569 -0.637 -2.610 1.278 0.242 RESID 766 (P): ----- -0.764 4.352 0.751 ----- ----- RESID 767 (Y): 8.767 -0.565 -2.958 1.670 -0.429 0.213 RESID 768 (K): -1.724 0.040 0.671 -1.592 0.277 -0.062 RESID 769 (S): 2.968 0.212 0.402 -0.103 1.031 -0.228 RESID 770 (R): -1.372 -0.189 -0.918 0.431 -0.474 -0.412 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 105 Average Difference: 0.038 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 113 Average Difference: 0.005 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 108 Average Difference: 0.266 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 109 Average Difference: -0.016 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 107 Average Difference: -0.040 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 105 Average Difference: -0.066 +/- 0.485 ppm