For BMRB entry 25750: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 119.336 3.449 RESID 593 (M): C 172.571 172.571 176.172 -3.601 RESID 593 (M): CA 55.315 55.315 54.885 0.430 RESID 593 (M): CB 32.362 32.362 35.079 -2.717 RESID 593 (M): H 8.561 8.561 8.181 0.380 RESID 594 (E): N 122.917 122.917 120.985 1.932 RESID 594 (E): C 173.462 173.462 177.158 -3.696 RESID 594 (E): CA 56.350 56.350 58.038 -1.688 RESID 594 (E): CB 29.674 29.674 29.890 -0.216 RESID 594 (E): H 8.539 8.539 8.627 -0.088 RESID 595 (G): N 109.978 109.978 105.271 4.707 RESID 595 (G): C 170.285 170.285 173.857 -3.572 RESID 595 (G): CA 44.822 44.822 44.902 -0.080 RESID 595 (G): H 8.387 8.387 7.826 0.561 RESID 596 (K): N 121.849 121.849 119.845 2.004 RESID 596 (K): C 171.403 171.403 174.891 -3.488 RESID 596 (K): CA 53.942 53.942 56.088 -2.146 RESID 596 (K): CB 31.959 31.959 31.664 0.295 RESID 596 (K): H 8.137 8.137 8.190 -0.053 RESID 597 (P): C 173.560 173.560 176.743 -3.183 RESID 597 (P): CA 62.855 62.855 63.769 -0.914 RESID 597 (P): CB 32.387 32.387 32.406 -0.019 RESID 598 (K): N 121.659 121.659 119.598 2.061 RESID 598 (K): C 173.209 173.209 176.340 -3.131 RESID 598 (K): CA 56.286 56.286 55.599 0.687 RESID 598 (K): CB 32.387 32.387 31.506 0.881 RESID 598 (K): H 8.382 8.382 7.770 0.612 RESID 599 (M): N 121.884 121.884 119.711 2.173 RESID 599 (M): C 172.476 172.476 176.541 -4.065 RESID 599 (M): CA 55.038 55.038 57.018 -1.980 RESID 599 (M): CB 32.708 32.708 32.852 -0.144 RESID 599 (M): H 8.321 8.321 8.186 0.135 RESID 600 (E): N 124.028 124.028 119.589 4.439 RESID 600 (E): C 171.293 171.293 174.718 -3.425 RESID 600 (E): CA 53.952 53.952 53.865 0.086 RESID 600 (E): CB 28.933 28.933 30.808 -1.875 RESID 600 (E): H 8.456 8.456 8.044 0.412 RESID 601 (P): C 173.683 173.683 176.438 -2.755 RESID 601 (P): CA 63.104 63.104 62.545 0.558 RESID 601 (P): CB 31.571 31.571 32.578 -1.007 RESID 602 (A): N 123.810 123.810 121.162 2.648 RESID 602 (A): C 174.973 174.973 178.211 -3.238 RESID 602 (A): CA 52.579 52.579 51.917 0.662 RESID 602 (A): CB 18.396 18.396 19.480 -1.084 RESID 602 (A): H 8.446 8.446 8.237 0.209 RESID 603 (A): N 123.060 123.060 121.881 1.179 RESID 603 (A): C 174.957 174.957 178.212 -3.255 RESID 603 (A): CA 52.831 52.831 53.365 -0.534 RESID 603 (A): CB 18.511 18.511 19.049 -0.537 RESID 603 (A): H 8.331 8.331 8.270 0.061 RESID 604 (S): N 113.944 113.944 114.608 -0.664 RESID 604 (S): C 172.290 172.290 175.986 -3.696 RESID 604 (S): CA 58.565 58.565 57.433 1.132 RESID 604 (S): CB 63.553 63.553 63.655 -0.102 RESID 604 (S): H 8.191 8.191 7.903 0.288 RESID 605 (S): N 118.421 118.421 123.433 -5.012 RESID 605 (S): C 172.251 172.251 176.353 -4.102 RESID 605 (S): CA 59.674 59.674 60.559 -0.885 RESID 605 (S): CB 63.467 63.467 63.307 0.160 RESID 605 (S): H 8.442 8.442 8.995 -0.553 RESID 606 (Q): N 121.762 121.762 121.743 0.019 RESID 606 (Q): C 174.393 174.393 177.380 -2.987 RESID 606 (Q): CA 57.781 57.781 58.363 -0.582 RESID 606 (Q): CB 27.901 27.901 28.688 -0.787 RESID 606 (Q): H 8.361 8.361 8.179 0.182 RESID 607 (A): N 122.525 122.525 121.708 0.817 RESID 607 (A): C 176.737 176.737 179.096 -2.359 RESID 607 (A): CA 54.398 54.398 54.714 -0.316 RESID 607 (A): CB 17.591 17.591 18.170 -0.579 RESID 607 (A): H 8.189 8.189 7.641 0.548 RESID 608 (A): N 121.011 121.011 121.105 -0.094 RESID 608 (A): C 177.306 177.306 179.714 -2.408 RESID 608 (A): CA 54.499 54.499 55.028 -0.529 RESID 608 (A): CB 18.152 18.152 18.307 -0.155 RESID 608 (A): H 8.054 8.054 7.695 0.359 RESID 609 (V): N 117.809 117.809 118.452 -0.643 RESID 609 (V): C 174.481 174.481 178.221 -3.740 RESID 609 (V): CA 66.272 66.272 65.267 1.005 RESID 609 (V): CB 30.991 30.991 30.677 0.313 RESID 609 (V): H 7.884 7.884 7.518 0.366 RESID 610 (E): N 119.578 119.578 120.360 -0.782 RESID 610 (E): C 176.189 176.189 179.137 -2.948 RESID 610 (E): CA 58.981 58.981 60.169 -1.188 RESID 610 (E): CB 28.249 28.249 29.464 -1.215 RESID 610 (E): H 8.050 8.050 7.988 0.062 RESID 611 (E): N 119.896 119.896 119.571 0.325 RESID 611 (E): C 176.102 176.102 179.221 -3.119 RESID 611 (E): CA 59.065 59.065 58.915 0.150 RESID 611 (E): CB 28.407 28.407 29.637 -1.230 RESID 611 (E): H 8.084 8.084 7.751 0.333 RESID 612 (L): N 120.255 120.255 120.873 -0.618 RESID 612 (L): C 175.499 175.499 178.859 -3.360 RESID 612 (L): CA 57.766 57.766 57.325 0.441 RESID 612 (L): CB 41.673 41.673 41.131 0.542 RESID 612 (L): H 7.890 7.890 7.758 0.132 RESID 613 (R): N 119.566 119.566 119.450 0.116 RESID 613 (R): C 176.375 176.375 178.728 -2.353 RESID 613 (R): CA 60.238 60.238 59.047 1.191 RESID 613 (R): CB 29.383 29.383 29.845 -0.462 RESID 613 (R): H 8.664 8.664 8.383 0.281 RESID 614 (T): N 116.563 116.563 112.930 3.633 RESID 614 (T): C 173.276 173.276 176.800 -3.524 RESID 614 (T): CA 66.523 66.523 66.245 0.278 RESID 614 (T): CB 68.157 68.157 68.214 -0.057 RESID 614 (T): H 8.094 8.094 7.754 0.340 RESID 615 (Q): N 121.133 121.133 121.985 -0.852 RESID 615 (Q): C 176.025 176.025 178.497 -2.472 RESID 615 (Q): CA 59.149 59.149 59.580 -0.431 RESID 615 (Q): CB 28.249 28.249 28.787 -0.538 RESID 615 (Q): H 8.130 8.130 7.701 0.429 RESID 616 (V): N 119.974 119.974 118.723 1.251 RESID 616 (V): C 174.130 174.130 178.465 -4.335 RESID 616 (V): CA 67.172 67.172 66.092 1.080 RESID 616 (V): CB 30.864 30.864 30.979 -0.115 RESID 616 (V): H 8.663 8.663 7.832 0.831 RESID 617 (R): N 120.178 120.178 120.293 -0.115 RESID 617 (R): C 176.463 176.463 178.717 -2.254 RESID 617 (R): CA 59.903 59.903 59.406 0.497 RESID 617 (R): CB 29.226 29.226 29.728 -0.502 RESID 617 (R): H 7.942 7.942 7.972 -0.030 RESID 618 (E): N 120.055 120.055 119.521 0.534 RESID 618 (E): C 176.091 176.091 179.199 -3.108 RESID 618 (E): CA 59.107 59.107 59.149 -0.042 RESID 618 (E): CB 28.470 28.470 29.514 -1.044 RESID 618 (E): H 8.206 8.206 8.084 0.122 RESID 619 (L): N 119.596 119.596 120.792 -1.196 RESID 619 (L): C 175.412 175.412 178.426 -3.014 RESID 619 (L): CA 57.792 57.792 57.403 0.389 RESID 619 (L): CB 41.028 41.028 41.685 -0.657 RESID 619 (L): H 8.339 8.339 8.131 0.208 RESID 620 (R): N 118.253 118.253 119.051 -0.798 RESID 620 (R): C 175.160 175.160 178.656 -3.496 RESID 620 (R): CA 59.949 59.949 59.819 0.130 RESID 620 (R): CB 29.042 29.042 29.878 -0.836 RESID 620 (R): H 8.405 8.405 8.144 0.261 RESID 621 (S): N 114.318 114.318 115.879 -1.561 RESID 621 (S): C 174.152 174.152 176.817 -2.665 RESID 621 (S): CA 61.594 61.594 62.407 -0.813 RESID 621 (S): CB 62.577 62.577 62.762 -0.185 RESID 621 (S): H 7.862 7.862 7.669 0.193 RESID 622 (I): N 123.691 123.691 121.903 1.788 RESID 622 (I): C 175.893 175.893 177.694 -1.801 RESID 622 (I): CA 65.332 65.332 65.300 0.032 RESID 622 (I): CB 37.774 37.774 37.886 -0.112 RESID 622 (I): H 8.331 8.331 7.406 0.925 RESID 623 (I): N 121.094 121.094 121.067 0.027 RESID 623 (I): C 174.404 174.404 177.743 -3.339 RESID 623 (I): CA 65.140 65.140 66.192 -1.052 RESID 623 (I): CB 37.267 37.267 37.790 -0.523 RESID 623 (I): H 8.351 8.351 7.699 0.652 RESID 624 (E): N 119.352 119.352 119.923 -0.571 RESID 624 (E): C 176.485 176.485 178.979 -2.494 RESID 624 (E): CA 59.415 59.415 60.175 -0.760 RESID 624 (E): CB 28.203 28.203 29.578 -1.375 RESID 624 (E): H 8.251 8.251 8.029 0.222 RESID 625 (T): N 116.447 116.447 116.442 0.005 RESID 625 (T): C 173.560 173.560 176.529 -2.969 RESID 625 (T): CA 66.507 66.507 66.942 -0.435 RESID 625 (T): CB 68.259 68.259 68.828 -0.569 RESID 625 (T): H 8.202 8.202 7.871 0.331 RESID 626 (M): N 122.740 122.740 121.174 1.566 RESID 626 (M): C 175.444 175.444 177.419 -1.975 RESID 626 (M): CA 59.415 59.415 58.391 1.024 RESID 626 (M): CB 32.915 32.915 32.523 0.392 RESID 626 (M): H 8.495 8.495 8.217 0.278 RESID 627 (K): N 120.543 120.543 120.666 -0.123 RESID 627 (K): C 176.080 176.080 178.729 -2.649 RESID 627 (K): CA 59.971 59.971 60.142 -0.170 RESID 627 (K): CB 31.955 31.955 32.214 -0.259 RESID 627 (K): H 8.580 8.580 8.258 0.322 RESID 628 (D): N 119.427 119.427 118.841 0.586 RESID 628 (D): C 175.236 175.236 178.593 -3.357 RESID 628 (D): CA 57.490 57.490 57.605 -0.115 RESID 628 (D): CB 40.839 40.839 40.617 0.222 RESID 628 (D): H 7.762 7.762 8.047 -0.285 RESID 629 (Q): N 119.617 119.617 119.628 -0.011 RESID 629 (Q): CA 58.891 58.891 59.083 -0.192 RESID 629 (Q): CB 27.688 27.688 28.906 -1.218 RESID 629 (Q): H 8.456 8.456 7.753 0.703 RESID 630 (Q): N 119.192 119.192 118.899 0.293 RESID 630 (Q): C 174.973 174.973 178.409 -3.436 RESID 630 (Q): CA 59.140 59.140 58.548 0.592 RESID 630 (Q): CB 27.563 27.563 28.357 -0.794 RESID 630 (Q): H 8.548 8.548 8.164 0.384 RESID 631 (K): N 118.024 118.024 120.753 -2.729 RESID 631 (K): C 176.222 176.222 179.375 -3.153 RESID 631 (K): CA 59.409 59.409 59.709 -0.300 RESID 631 (K): CB 31.684 31.684 32.314 -0.630 RESID 631 (K): H 7.722 7.722 7.625 0.097 RESID 632 (R): N 118.369 118.369 118.511 -0.142 RESID 632 (R): C 176.156 176.156 178.735 -2.579 RESID 632 (R): CA 59.409 59.409 59.702 -0.293 RESID 632 (R): CB 29.624 29.624 30.114 -0.490 RESID 632 (R): H 7.773 7.773 7.810 -0.037 RESID 633 (E): N 119.542 119.542 120.295 -0.753 RESID 633 (E): C 175.883 175.883 179.304 -3.421 RESID 633 (E): CA 59.014 59.014 59.735 -0.721 RESID 633 (E): CB 28.284 28.284 29.621 -1.337 RESID 633 (E): H 8.391 8.391 7.994 0.397 RESID 634 (I): N 119.324 119.324 117.247 2.077 RESID 634 (I): C 174.437 174.437 177.607 -3.170 RESID 634 (I): CA 63.516 63.516 64.617 -1.101 RESID 634 (I): CB 35.626 35.626 37.636 -2.010 RESID 634 (I): H 8.363 8.363 8.063 0.300 RESID 635 (K): N 119.273 119.273 120.782 -1.509 RESID 635 (K): C 176.397 176.397 178.936 -2.539 RESID 635 (K): CA 59.858 59.858 59.026 0.832 RESID 635 (K): CB 31.484 31.484 31.788 -0.305 RESID 635 (K): H 7.844 7.844 7.914 -0.070 RESID 636 (Q): N 119.213 119.213 118.816 0.397 RESID 636 (Q): C 175.532 175.532 178.748 -3.216 RESID 636 (Q): CA 58.878 58.878 58.800 0.077 RESID 636 (Q): CB 27.688 27.688 28.440 -0.752 RESID 636 (Q): H 7.894 7.894 8.037 -0.143 RESID 637 (L): N 121.234 121.234 121.331 -0.097 RESID 637 (L): C 175.937 175.937 179.186 -3.249 RESID 637 (L): CA 58.486 58.486 58.001 0.485 RESID 637 (L): CB 41.412 41.412 41.979 -0.567 RESID 637 (L): H 8.093 8.093 7.745 0.348 RESID 638 (L): N 118.970 118.970 119.464 -0.494 RESID 638 (L): C 176.912 176.912 178.874 -1.962 RESID 638 (L): CA 58.051 58.051 58.322 -0.271 RESID 638 (L): CB 40.846 40.846 41.869 -1.023 RESID 638 (L): H 8.795 8.795 8.319 0.476 RESID 639 (S): N 115.296 115.296 115.422 -0.126 RESID 639 (S): C 174.130 174.130 176.394 -2.264 RESID 639 (S): CA 61.609 61.609 62.924 -1.315 RESID 639 (S): CB 62.457 62.457 62.841 -0.384 RESID 639 (S): H 8.145 8.145 7.894 0.251 RESID 640 (E): N 122.437 122.437 122.314 0.123 RESID 640 (E): C 176.529 176.529 178.830 -2.301 RESID 640 (E): CA 59.157 59.157 59.267 -0.110 RESID 640 (E): CB 28.003 28.003 29.763 -1.760 RESID 640 (E): H 8.123 8.123 7.756 0.367 RESID 641 (L): N 121.845 121.845 120.952 0.893 RESID 641 (L): C 175.718 175.718 178.899 -3.181 RESID 641 (L): CA 58.037 58.037 57.724 0.312 RESID 641 (L): CB 40.591 40.591 42.174 -1.583 RESID 641 (L): H 8.663 8.663 7.899 0.764 RESID 642 (D): N 120.749 120.749 119.493 1.256 RESID 642 (D): C 175.587 175.587 178.837 -3.250 RESID 642 (D): CA 57.772 57.772 57.639 0.133 RESID 642 (D): CB 40.312 40.312 40.346 -0.034 RESID 642 (D): H 8.527 8.527 8.416 0.111 RESID 643 (E): N 119.649 119.649 119.940 -0.291 RESID 643 (E): C 175.619 175.619 178.801 -3.182 RESID 643 (E): CA 58.956 58.956 59.556 -0.600 RESID 643 (E): CB 28.236 28.236 29.849 -1.613 RESID 643 (E): H 8.035 8.035 8.145 -0.110 RESID 644 (E): N 118.804 118.804 118.913 -0.109 RESID 644 (E): C 176.102 176.102 179.065 -2.963 RESID 644 (E): CA 58.867 58.867 58.996 -0.129 RESID 644 (E): CB 27.909 27.909 29.623 -1.714 RESID 644 (E): H 8.024 8.024 7.912 0.112 RESID 645 (K): N 118.824 118.824 119.861 -1.037 RESID 645 (K): C 176.848 176.848 179.023 -2.175 RESID 645 (K): CA 60.234 60.234 59.370 0.864 RESID 645 (K): CB 31.593 31.593 32.400 -0.807 RESID 645 (K): H 7.889 7.889 7.771 0.118 RESID 646 (K): N 119.745 119.745 119.937 -0.192 RESID 646 (K): C 176.933 176.933 179.151 -2.218 RESID 646 (K): CA 60.264 60.264 59.652 0.612 RESID 646 (K): CB 31.437 31.437 32.417 -0.980 RESID 646 (K): H 8.042 8.042 7.810 0.232 RESID 647 (I): N 119.713 119.713 120.161 -0.448 RESID 647 (I): C 175.433 175.433 177.232 -1.799 RESID 647 (I): CA 64.886 64.886 64.214 0.672 RESID 647 (I): CB 37.714 37.714 38.153 -0.439 RESID 647 (I): H 8.038 8.038 7.746 0.292 RESID 648 (R): N 120.784 120.784 120.139 0.645 RESID 648 (R): C 174.721 174.721 178.760 -4.039 RESID 648 (R): CA 60.218 60.218 58.993 1.225 RESID 648 (R): H 8.121 8.121 7.820 0.301 RESID 649 (L): N 121.582 121.582 120.239 1.343 RESID 649 (L): C 176.573 176.573 178.782 -2.209 RESID 649 (L): CA 58.047 58.047 57.869 0.178 RESID 649 (L): CB 40.730 40.730 41.870 -1.140 RESID 649 (L): H 8.613 8.613 8.525 0.088 RESID 650 (R): N 119.686 119.686 118.566 1.120 RESID 650 (R): C 175.992 175.992 178.867 -2.875 RESID 650 (R): CA 59.145 59.145 59.576 -0.431 RESID 650 (R): CB 28.829 28.829 29.982 -1.153 RESID 650 (R): H 7.644 7.644 7.712 -0.068 RESID 651 (L): N 121.140 121.140 120.863 0.277 RESID 651 (L): C 175.433 175.433 178.402 -2.969 RESID 651 (L): CA 57.772 57.772 57.653 0.119 RESID 651 (L): CB 41.644 41.644 41.908 -0.264 RESID 651 (L): H 8.175 8.175 7.615 0.560 RESID 652 (Q): N 118.409 118.409 118.340 0.069 RESID 652 (Q): C 175.160 175.160 178.776 -3.616 RESID 652 (Q): CA 59.020 59.020 59.064 -0.044 RESID 652 (Q): CB 28.517 28.517 28.389 0.128 RESID 652 (Q): H 8.686 8.686 7.698 0.988 RESID 653 (M): N 118.707 118.707 117.926 0.781 RESID 653 (M): C 175.247 175.247 178.585 -3.338 RESID 653 (M): CA 60.242 60.242 58.468 1.774 RESID 653 (M): CB 31.589 31.589 32.071 -0.481 RESID 653 (M): H 7.883 7.883 7.663 0.220 RESID 654 (E): N 119.578 119.578 120.929 -1.351 RESID 654 (E): C 176.277 176.277 179.190 -2.913 RESID 654 (E): CA 59.145 59.145 59.364 -0.219 RESID 654 (E): CB 28.818 28.818 29.835 -1.017 RESID 654 (E): H 8.080 8.080 7.509 0.571 RESID 655 (V): N 119.714 119.714 119.427 0.287 RESID 655 (V): C 174.218 174.218 177.947 -3.729 RESID 655 (V): CA 67.083 67.083 65.883 1.200 RESID 655 (V): CB 30.702 30.702 30.942 -0.240 RESID 655 (V): H 8.620 8.620 8.086 0.534 RESID 656 (N): N 119.340 119.340 117.933 1.407 RESID 656 (N): CA 56.151 56.151 57.021 -0.870 RESID 656 (N): CB 37.274 37.274 38.541 -1.267 RESID 656 (N): H 8.353 8.353 7.860 0.493 RESID 657 (D): N 121.097 121.097 120.441 0.656 RESID 657 (D): C 176.091 176.091 178.682 -2.591 RESID 657 (D): CA 57.510 57.510 57.609 -0.099 RESID 657 (D): CB 39.460 39.460 40.661 -1.201 RESID 657 (D): H 8.103 8.103 7.484 0.619 RESID 658 (I): N 122.946 122.946 119.820 3.126 RESID 658 (I): C 174.218 174.218 178.420 -4.202 RESID 658 (I): CA 65.171 65.171 64.751 0.419 RESID 658 (I): CB 37.547 37.547 37.367 0.180 RESID 658 (I): H 8.099 8.099 7.815 0.284 RESID 659 (K): N 118.621 118.621 120.075 -1.454 RESID 659 (K): C 176.255 176.255 178.908 -2.653 RESID 659 (K): CA 60.204 60.204 59.001 1.203 RESID 659 (K): CB 31.486 31.486 32.046 -0.560 RESID 659 (K): H 8.428 8.428 8.061 0.367 RESID 660 (K): N 117.734 117.734 119.478 -1.744 RESID 660 (K): C 175.806 175.806 178.849 -3.043 RESID 660 (K): CA 58.869 58.869 59.608 -0.739 RESID 660 (K): CB 31.618 31.618 32.499 -0.881 RESID 660 (K): H 7.809 7.809 7.989 -0.180 RESID 661 (A): N 122.152 122.152 121.220 0.932 RESID 661 (A): C 176.744 176.744 179.677 -2.933 RESID 661 (A): CA 54.060 54.060 54.784 -0.724 RESID 661 (A): CB 17.727 17.727 18.361 -0.635 RESID 661 (A): H 7.758 7.758 7.964 -0.206 RESID 662 (L): N 117.559 117.559 118.845 -1.286 RESID 662 (L): C 174.864 174.864 178.767 -3.903 RESID 662 (L): CA 56.138 56.138 57.612 -1.474 RESID 662 (L): CB 41.646 41.646 42.241 -0.595 RESID 662 (L): H 7.898 7.898 8.040 -0.142 RESID 663 (Q): N 117.521 117.521 118.005 -0.484 RESID 663 (Q): C 173.002 173.002 177.641 -4.639 RESID 663 (Q): CA 56.399 56.399 57.917 -1.518 RESID 663 (Q): CB 28.458 28.458 28.849 -0.391 RESID 663 (Q): H 7.711 7.711 7.859 -0.148 RESID 664 (S): N 115.466 115.466 114.064 1.402 RESID 664 (S): C 170.285 170.285 174.440 -4.155 RESID 664 (S): CA 58.598 58.598 60.364 -1.766 RESID 664 (S): CB 63.777 63.777 63.719 0.058 RESID 664 (S): H 7.891 7.891 7.753 0.138 N HA C CA CB H RESID 594 (E): 1.932 ----- -3.696 -1.688 -0.216 -0.088 RESID 595 (G): 4.707 ----- -3.572 -0.080 ----- 0.561 RESID 596 (K): 2.004 ----- -3.488 -2.146 0.295 -0.053 RESID 597 (P): ----- ----- -3.183 -0.914 -0.019 ----- RESID 598 (K): 2.061 ----- -3.131 0.687 0.881 0.612 RESID 599 (M): 2.173 ----- -4.065 -1.980 -0.144 0.135 RESID 600 (E): 4.439 ----- -3.425 0.086 -1.875 0.412 RESID 601 (P): ----- ----- -2.755 0.558 -1.007 ----- RESID 602 (A): 2.648 ----- -3.238 0.662 -1.084 0.209 RESID 603 (A): 1.179 ----- -3.255 -0.534 -0.537 0.061 RESID 604 (S): -0.664 ----- -3.696 1.132 -0.102 0.288 RESID 605 (S): -5.012 ----- -4.102 -0.885 0.160 -0.553 RESID 606 (Q): 0.019 ----- -2.987 -0.582 -0.787 0.182 RESID 607 (A): 0.817 ----- -2.359 -0.316 -0.579 0.548 RESID 608 (A): -0.094 ----- -2.408 -0.529 -0.155 0.359 RESID 609 (V): -0.643 ----- -3.740 1.005 0.313 0.366 RESID 610 (E): -0.782 ----- -2.948 -1.188 -1.215 0.062 RESID 611 (E): 0.325 ----- -3.119 0.150 -1.230 0.333 RESID 612 (L): -0.618 ----- -3.360 0.441 0.542 0.132 RESID 613 (R): 0.116 ----- -2.353 1.191 -0.462 0.281 RESID 614 (T): 3.633 ----- -3.524 0.278 -0.057 0.340 RESID 615 (Q): -0.852 ----- -2.472 -0.431 -0.538 0.429 RESID 616 (V): 1.251 ----- -4.335 1.080 -0.115 0.831 RESID 617 (R): -0.115 ----- -2.254 0.497 -0.502 -0.030 RESID 618 (E): 0.534 ----- -3.108 -0.042 -1.044 0.122 RESID 619 (L): -1.196 ----- -3.014 0.389 -0.657 0.208 RESID 620 (R): -0.798 ----- -3.496 0.130 -0.836 0.261 RESID 621 (S): -1.561 ----- -2.665 -0.813 -0.185 0.193 RESID 622 (I): 1.788 ----- -1.801 0.032 -0.112 0.925 RESID 623 (I): 0.027 ----- -3.339 -1.052 -0.523 0.652 RESID 624 (E): -0.571 ----- -2.494 -0.760 -1.375 0.222 RESID 625 (T): 0.005 ----- -2.969 -0.435 -0.569 0.331 RESID 626 (M): 1.566 ----- -1.975 1.024 0.392 0.278 RESID 627 (K): -0.123 ----- -2.649 -0.170 -0.259 0.322 RESID 628 (D): 0.586 ----- -3.357 -0.115 0.222 -0.285 RESID 629 (Q): -0.011 ----- ----- -0.192 -1.218 0.703 RESID 630 (Q): 0.293 ----- -3.436 0.592 -0.794 0.384 RESID 631 (K): -2.729 ----- -3.153 -0.300 -0.630 0.097 RESID 632 (R): -0.142 ----- -2.579 -0.293 -0.490 -0.037 RESID 633 (E): -0.753 ----- -3.421 -0.721 -1.337 0.397 RESID 634 (I): 2.077 ----- -3.170 -1.101 -2.010 0.300 RESID 635 (K): -1.509 ----- -2.539 0.832 -0.305 -0.070 RESID 636 (Q): 0.397 ----- -3.216 0.077 -0.752 -0.143 RESID 637 (L): -0.097 ----- -3.249 0.485 -0.567 0.348 RESID 638 (L): -0.494 ----- -1.962 -0.271 -1.023 0.476 RESID 639 (S): -0.126 ----- -2.264 -1.315 -0.384 0.251 RESID 640 (E): 0.123 ----- -2.301 -0.110 -1.760 0.367 RESID 641 (L): 0.893 ----- -3.181 0.312 -1.583 0.764 RESID 642 (D): 1.256 ----- -3.250 0.133 -0.034 0.111 RESID 643 (E): -0.291 ----- -3.182 -0.600 -1.613 -0.110 RESID 644 (E): -0.109 ----- -2.963 -0.129 -1.714 0.112 RESID 645 (K): -1.037 ----- -2.175 0.864 -0.807 0.118 RESID 646 (K): -0.192 ----- -2.218 0.612 -0.980 0.232 RESID 647 (I): -0.448 ----- -1.799 0.672 -0.439 0.292 RESID 648 (R): 0.645 ----- -4.039 1.225 ----- 0.301 RESID 649 (L): 1.343 ----- -2.209 0.178 -1.140 0.088 RESID 650 (R): 1.120 ----- -2.875 -0.431 -1.153 -0.068 RESID 651 (L): 0.277 ----- -2.969 0.119 -0.264 0.560 RESID 652 (Q): 0.069 ----- -3.616 -0.044 0.128 0.988 RESID 653 (M): 0.781 ----- -3.338 1.774 -0.481 0.220 RESID 654 (E): -1.351 ----- -2.913 -0.219 -1.017 0.571 RESID 655 (V): 0.287 ----- -3.729 1.200 -0.240 0.534 RESID 656 (N): 1.407 ----- ----- -0.870 -1.267 0.493 RESID 657 (D): 0.656 ----- -2.591 -0.099 -1.201 0.619 RESID 658 (I): 3.126 ----- -4.202 0.419 0.180 0.284 RESID 659 (K): -1.454 ----- -2.653 1.203 -0.560 0.367 RESID 660 (K): -1.744 ----- -3.043 -0.739 -0.881 -0.180 RESID 661 (A): 0.932 ----- -2.933 -0.724 -0.635 -0.206 RESID 662 (L): -1.286 ----- -3.903 -1.474 -0.595 -0.142 RESID 663 (Q): -0.484 ----- -4.639 -1.518 -0.391 -0.148 RESID 664 (S): 1.402 ----- -4.155 -1.766 0.058 0.138 DATA CS_STAT_INFO N RMS: 1.605 ppm Count: 70 Average Difference: -0.358 +/- 1.576 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.146 ppm Count: 70 Average Difference: 3.083 +/- 0.633 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 72 Average Difference: 0.099 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 70 Average Difference: 0.629 +/- 0.656 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 70 Average Difference: -0.258 +/- 0.289 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 120.732 2.053 RESID 593 (M): C 172.571 172.571 174.537 -1.966 RESID 593 (M): CA 55.315 55.315 55.815 -0.499 RESID 593 (M): CB 32.362 32.362 32.170 0.192 RESID 593 (M): H 8.561 8.561 8.365 0.196 RESID 594 (E): N 122.917 122.917 120.262 2.655 RESID 594 (E): C 173.462 173.462 175.311 -1.849 RESID 594 (E): CA 56.350 56.350 56.125 0.225 RESID 594 (E): CB 29.674 29.674 31.128 -1.454 RESID 594 (E): H 8.539 8.539 8.018 0.521 RESID 595 (G): N 109.978 109.978 109.437 0.541 RESID 595 (G): C 170.285 170.285 174.441 -4.156 RESID 595 (G): CA 44.822 44.822 45.507 -0.685 RESID 595 (G): H 8.387 8.387 8.530 -0.142 RESID 596 (K): N 121.849 121.849 120.631 1.218 RESID 596 (K): C 171.403 171.403 175.662 -4.259 RESID 596 (K): CA 53.942 53.942 58.031 -4.089 RESID 596 (K): CB 31.959 31.959 31.550 0.409 RESID 596 (K): H 8.137 8.137 8.165 -0.028 RESID 597 (P): C 173.560 173.560 175.556 -1.996 RESID 597 (P): CA 62.855 62.855 63.092 -0.237 RESID 597 (P): CB 32.387 32.387 31.820 0.567 RESID 598 (K): N 121.659 121.659 117.415 4.244 RESID 598 (K): C 173.209 173.209 175.105 -1.896 RESID 598 (K): CA 56.286 56.286 55.825 0.461 RESID 598 (K): CB 32.387 32.387 33.748 -1.361 RESID 598 (K): H 8.382 8.382 7.118 1.264 RESID 599 (M): N 121.884 121.884 121.697 0.187 RESID 599 (M): C 172.476 172.476 175.302 -2.826 RESID 599 (M): CA 55.038 55.038 55.410 -0.372 RESID 599 (M): CB 32.708 32.708 33.399 -0.691 RESID 599 (M): H 8.321 8.321 8.754 -0.433 RESID 600 (E): N 124.028 124.028 120.141 3.887 RESID 600 (E): C 171.293 171.293 174.375 -3.082 RESID 600 (E): CA 53.952 53.952 54.547 -0.595 RESID 600 (E): CB 28.933 28.933 31.626 -2.693 RESID 600 (E): H 8.456 8.456 8.351 0.105 RESID 601 (P): C 173.683 173.683 175.565 -1.882 RESID 601 (P): CA 63.104 63.104 63.202 -0.098 RESID 601 (P): CB 31.571 31.571 32.518 -0.947 RESID 602 (A): N 123.810 123.810 123.927 -0.117 RESID 602 (A): C 174.973 174.973 176.006 -1.033 RESID 602 (A): CA 52.579 52.579 51.311 1.268 RESID 602 (A): CB 18.396 18.396 20.813 -2.417 RESID 602 (A): H 8.446 8.446 8.376 0.070 RESID 603 (A): N 123.060 123.060 121.230 1.830 RESID 603 (A): C 174.957 174.957 178.263 -3.306 RESID 603 (A): CA 52.831 52.831 52.362 0.469 RESID 603 (A): CB 18.511 18.511 19.007 -0.496 RESID 603 (A): H 8.331 8.331 8.147 0.184 RESID 604 (S): N 113.944 113.944 114.985 -1.041 RESID 604 (S): C 172.290 172.290 175.615 -3.325 RESID 604 (S): CA 58.565 58.565 58.596 -0.031 RESID 604 (S): CB 63.553 63.553 62.799 0.754 RESID 604 (S): H 8.191 8.191 8.719 -0.528 RESID 605 (S): N 118.421 118.421 115.837 2.584 RESID 605 (S): C 172.251 172.251 175.702 -3.451 RESID 605 (S): CA 59.674 59.674 61.216 -1.542 RESID 605 (S): CB 63.467 63.467 63.173 0.294 RESID 605 (S): H 8.442 8.442 8.882 -0.440 RESID 606 (Q): N 121.762 121.762 119.884 1.878 RESID 606 (Q): C 174.393 174.393 177.791 -3.398 RESID 606 (Q): CA 57.781 57.781 58.386 -0.605 RESID 606 (Q): CB 27.901 27.901 28.283 -0.382 RESID 606 (Q): H 8.361 8.361 8.510 -0.149 RESID 607 (A): N 122.525 122.525 122.435 0.090 RESID 607 (A): C 176.737 176.737 179.354 -2.617 RESID 607 (A): CA 54.398 54.398 54.438 -0.040 RESID 607 (A): CB 17.591 17.591 18.162 -0.571 RESID 607 (A): H 8.189 8.189 8.318 -0.129 RESID 608 (A): N 121.011 121.011 121.036 -0.025 RESID 608 (A): C 177.306 177.306 179.373 -2.067 RESID 608 (A): CA 54.499 54.499 55.158 -0.659 RESID 608 (A): CB 18.152 18.152 18.676 -0.524 RESID 608 (A): H 8.054 8.054 7.778 0.276 RESID 609 (V): N 117.809 117.809 116.296 1.513 RESID 609 (V): C 174.481 174.481 177.837 -3.356 RESID 609 (V): CA 66.272 66.272 64.963 1.309 RESID 609 (V): CB 30.991 30.991 30.369 0.622 RESID 609 (V): H 7.884 7.884 7.546 0.338 RESID 610 (E): N 119.578 119.578 120.822 -1.244 RESID 610 (E): C 176.189 176.189 178.977 -2.788 RESID 610 (E): CA 58.981 58.981 59.830 -0.849 RESID 610 (E): CB 28.249 28.249 29.490 -1.241 RESID 610 (E): H 8.050 8.050 8.027 0.023 RESID 611 (E): N 119.896 119.896 118.751 1.145 RESID 611 (E): C 176.102 176.102 179.154 -3.052 RESID 611 (E): CA 59.065 59.065 59.089 -0.024 RESID 611 (E): CB 28.407 28.407 29.776 -1.369 RESID 611 (E): H 8.084 8.084 7.820 0.264 RESID 612 (L): N 120.255 120.255 120.714 -0.459 RESID 612 (L): C 175.499 175.499 178.927 -3.428 RESID 612 (L): CA 57.766 57.766 57.694 0.072 RESID 612 (L): CB 41.673 41.673 41.933 -0.260 RESID 612 (L): H 7.890 7.890 7.931 -0.041 RESID 613 (R): N 119.566 119.566 118.555 1.011 RESID 613 (R): C 176.375 176.375 178.688 -2.313 RESID 613 (R): CA 60.238 60.238 59.700 0.538 RESID 613 (R): CB 29.383 29.383 29.951 -0.568 RESID 613 (R): H 8.664 8.664 8.312 0.352 RESID 614 (T): N 116.563 116.563 116.517 0.046 RESID 614 (T): C 173.276 173.276 176.865 -3.589 RESID 614 (T): CA 66.523 66.523 66.722 -0.199 RESID 614 (T): CB 68.157 68.157 68.350 -0.193 RESID 614 (T): H 8.094 8.094 7.619 0.475 RESID 615 (Q): N 121.133 121.133 120.941 0.192 RESID 615 (Q): C 176.025 176.025 178.563 -2.538 RESID 615 (Q): CA 59.149 59.149 58.872 0.277 RESID 615 (Q): CB 28.249 28.249 28.558 -0.309 RESID 615 (Q): H 8.130 8.130 7.556 0.574 RESID 616 (V): N 119.974 119.974 119.855 0.119 RESID 616 (V): C 174.130 174.130 178.212 -4.082 RESID 616 (V): CA 67.172 67.172 66.302 0.869 RESID 616 (V): CB 30.864 30.864 31.515 -0.651 RESID 616 (V): H 8.663 8.663 7.824 0.839 RESID 617 (R): N 120.178 120.178 119.116 1.062 RESID 617 (R): C 176.463 176.463 178.384 -1.921 RESID 617 (R): CA 59.903 59.903 59.560 0.343 RESID 617 (R): CB 29.226 29.226 29.898 -0.672 RESID 617 (R): H 7.942 7.942 7.656 0.286 RESID 618 (E): N 120.055 120.055 120.480 -0.425 RESID 618 (E): C 176.091 176.091 178.877 -2.786 RESID 618 (E): CA 59.107 59.107 58.916 0.191 RESID 618 (E): CB 28.470 28.470 29.052 -0.582 RESID 618 (E): H 8.206 8.206 7.817 0.389 RESID 619 (L): N 119.596 119.596 119.596 0.000 RESID 619 (L): C 175.412 175.412 178.992 -3.580 RESID 619 (L): CA 57.792 57.792 58.374 -0.582 RESID 619 (L): CB 41.028 41.028 41.637 -0.609 RESID 619 (L): H 8.339 8.339 7.734 0.605 RESID 620 (R): N 118.253 118.253 118.867 -0.614 RESID 620 (R): C 175.160 175.160 178.605 -3.445 RESID 620 (R): CA 59.949 59.949 59.770 0.179 RESID 620 (R): CB 29.042 29.042 30.183 -1.141 RESID 620 (R): H 8.405 8.405 7.662 0.743 RESID 621 (S): N 114.318 114.318 114.893 -0.575 RESID 621 (S): C 174.152 174.152 176.484 -2.332 RESID 621 (S): CA 61.594 61.594 61.807 -0.213 RESID 621 (S): CB 62.577 62.577 63.106 -0.529 RESID 621 (S): H 7.862 7.862 7.643 0.219 RESID 622 (I): N 123.691 123.691 123.374 0.317 RESID 622 (I): C 175.893 175.893 178.245 -2.352 RESID 622 (I): CA 65.332 65.332 65.238 0.094 RESID 622 (I): CB 37.774 37.774 37.775 -0.001 RESID 622 (I): H 8.331 8.331 7.464 0.867 RESID 623 (I): N 121.094 121.094 119.676 1.418 RESID 623 (I): C 174.404 174.404 178.186 -3.782 RESID 623 (I): CA 65.140 65.140 65.606 -0.466 RESID 623 (I): CB 37.267 37.267 37.403 -0.136 RESID 623 (I): H 8.351 8.351 7.790 0.561 RESID 624 (E): N 119.352 119.352 119.785 -0.433 RESID 624 (E): C 176.485 176.485 179.186 -2.701 RESID 624 (E): CA 59.415 59.415 60.361 -0.945 RESID 624 (E): CB 28.203 28.203 29.595 -1.392 RESID 624 (E): H 8.251 8.251 7.803 0.448 RESID 625 (T): N 116.447 116.447 116.274 0.173 RESID 625 (T): C 173.560 173.560 176.715 -3.155 RESID 625 (T): CA 66.507 66.507 66.083 0.424 RESID 625 (T): CB 68.259 68.259 68.594 -0.335 RESID 625 (T): H 8.202 8.202 8.051 0.151 RESID 626 (M): N 122.740 122.740 121.143 1.597 RESID 626 (M): C 175.444 175.444 177.867 -2.423 RESID 626 (M): CA 59.415 59.415 58.344 1.071 RESID 626 (M): CB 32.915 32.915 32.129 0.786 RESID 626 (M): H 8.495 8.495 8.336 0.159 RESID 627 (K): N 120.543 120.543 119.723 0.820 RESID 627 (K): C 176.080 176.080 178.891 -2.811 RESID 627 (K): CA 59.971 59.971 59.887 0.084 RESID 627 (K): CB 31.955 31.955 32.160 -0.205 RESID 627 (K): H 8.580 8.580 7.824 0.756 RESID 628 (D): N 119.427 119.427 119.970 -0.543 RESID 628 (D): C 175.236 175.236 178.887 -3.651 RESID 628 (D): CA 57.490 57.490 57.806 -0.316 RESID 628 (D): CB 40.839 40.839 40.773 0.066 RESID 628 (D): H 7.762 7.762 7.723 0.039 RESID 629 (Q): N 119.617 119.617 118.958 0.659 RESID 629 (Q): CA 58.891 58.891 58.914 -0.023 RESID 629 (Q): CB 27.688 27.688 28.370 -0.682 RESID 629 (Q): H 8.456 8.456 7.975 0.481 RESID 630 (Q): N 119.192 119.192 119.322 -0.130 RESID 630 (Q): C 174.973 174.973 178.650 -3.677 RESID 630 (Q): CA 59.140 59.140 59.217 -0.077 RESID 630 (Q): CB 27.563 27.563 28.489 -0.926 RESID 630 (Q): H 8.548 8.548 8.009 0.539 RESID 631 (K): N 118.024 118.024 119.995 -1.971 RESID 631 (K): C 176.222 176.222 179.053 -2.831 RESID 631 (K): CA 59.409 59.409 58.892 0.517 RESID 631 (K): CB 31.684 31.684 32.023 -0.339 RESID 631 (K): H 7.722 7.722 7.946 -0.224 RESID 632 (R): N 118.369 118.369 119.831 -1.462 RESID 632 (R): C 176.156 176.156 178.477 -2.321 RESID 632 (R): CA 59.409 59.409 59.153 0.256 RESID 632 (R): CB 29.624 29.624 29.968 -0.344 RESID 632 (R): H 7.773 7.773 7.900 -0.127 RESID 633 (E): N 119.542 119.542 118.764 0.778 RESID 633 (E): C 175.883 175.883 179.288 -3.405 RESID 633 (E): CA 59.014 59.014 59.156 -0.142 RESID 633 (E): CB 28.284 28.284 29.227 -0.943 RESID 633 (E): H 8.391 8.391 7.698 0.693 RESID 634 (I): N 119.324 119.324 120.373 -1.049 RESID 634 (I): C 174.437 174.437 177.958 -3.521 RESID 634 (I): CA 63.516 63.516 65.317 -1.801 RESID 634 (I): CB 35.626 35.626 37.754 -2.128 RESID 634 (I): H 8.363 8.363 7.671 0.692 RESID 635 (K): N 119.273 119.273 119.546 -0.273 RESID 635 (K): C 176.397 176.397 178.903 -2.506 RESID 635 (K): CA 59.858 59.858 59.467 0.391 RESID 635 (K): CB 31.484 31.484 31.803 -0.319 RESID 635 (K): H 7.844 7.844 7.658 0.186 RESID 636 (Q): N 119.213 119.213 119.270 -0.057 RESID 636 (Q): C 175.532 175.532 178.328 -2.796 RESID 636 (Q): CA 58.878 58.878 58.873 0.005 RESID 636 (Q): CB 27.688 27.688 28.659 -0.971 RESID 636 (Q): H 7.894 7.894 7.712 0.182 RESID 637 (L): N 121.234 121.234 120.596 0.638 RESID 637 (L): C 175.937 175.937 179.435 -3.498 RESID 637 (L): CA 58.486 58.486 57.879 0.607 RESID 637 (L): CB 41.412 41.412 42.084 -0.672 RESID 637 (L): H 8.093 8.093 7.699 0.394 RESID 638 (L): N 118.970 118.970 118.486 0.484 RESID 638 (L): C 176.912 176.912 179.282 -2.370 RESID 638 (L): CA 58.051 58.051 58.094 -0.043 RESID 638 (L): CB 40.846 40.846 41.391 -0.545 RESID 638 (L): H 8.795 8.795 7.966 0.829 RESID 639 (S): N 115.296 115.296 114.658 0.638 RESID 639 (S): C 174.130 174.130 176.516 -2.386 RESID 639 (S): CA 61.609 61.609 61.626 -0.017 RESID 639 (S): CB 62.457 62.457 62.562 -0.105 RESID 639 (S): H 8.145 8.145 7.966 0.179 RESID 640 (E): N 122.437 122.437 122.423 0.014 RESID 640 (E): C 176.529 176.529 179.017 -2.488 RESID 640 (E): CA 59.157 59.157 59.402 -0.245 RESID 640 (E): CB 28.003 28.003 29.614 -1.611 RESID 640 (E): H 8.123 8.123 7.711 0.412 RESID 641 (L): N 121.845 121.845 120.044 1.801 RESID 641 (L): C 175.718 175.718 178.864 -3.146 RESID 641 (L): CA 58.037 58.037 57.717 0.320 RESID 641 (L): CB 40.591 40.591 42.072 -1.481 RESID 641 (L): H 8.663 8.663 7.814 0.849 RESID 642 (D): N 120.749 120.749 119.880 0.869 RESID 642 (D): C 175.587 175.587 178.956 -3.369 RESID 642 (D): CA 57.772 57.772 57.517 0.255 RESID 642 (D): CB 40.312 40.312 40.261 0.051 RESID 642 (D): H 8.527 8.527 7.862 0.665 RESID 643 (E): N 119.649 119.649 119.162 0.487 RESID 643 (E): C 175.619 175.619 178.979 -3.360 RESID 643 (E): CA 58.956 58.956 59.446 -0.490 RESID 643 (E): CB 28.236 28.236 29.559 -1.323 RESID 643 (E): H 8.035 8.035 7.879 0.156 RESID 644 (E): N 118.804 118.804 119.724 -0.920 RESID 644 (E): C 176.102 176.102 178.966 -2.864 RESID 644 (E): CA 58.867 58.867 59.420 -0.554 RESID 644 (E): CB 27.909 27.909 29.613 -1.704 RESID 644 (E): H 8.024 8.024 7.992 0.032 RESID 645 (K): N 118.824 118.824 119.105 -0.281 RESID 645 (K): C 176.848 176.848 179.059 -2.211 RESID 645 (K): CA 60.234 60.234 59.441 0.793 RESID 645 (K): CB 31.593 31.593 32.334 -0.741 RESID 645 (K): H 7.889 7.889 7.718 0.171 RESID 646 (K): N 119.745 119.745 120.082 -0.337 RESID 646 (K): C 176.933 176.933 179.274 -2.341 RESID 646 (K): CA 60.264 60.264 59.611 0.653 RESID 646 (K): CB 31.437 31.437 32.291 -0.854 RESID 646 (K): H 8.042 8.042 7.469 0.573 RESID 647 (I): N 119.713 119.713 119.561 0.152 RESID 647 (I): C 175.433 175.433 177.840 -2.407 RESID 647 (I): CA 64.886 64.886 64.880 0.006 RESID 647 (I): CB 37.714 37.714 37.562 0.152 RESID 647 (I): H 8.038 8.038 7.533 0.505 RESID 648 (R): N 120.784 120.784 120.502 0.282 RESID 648 (R): C 174.721 174.721 178.859 -4.138 RESID 648 (R): CA 60.218 60.218 59.785 0.433 RESID 648 (R): H 8.121 8.121 7.611 0.510 RESID 649 (L): N 121.582 121.582 118.612 2.970 RESID 649 (L): C 176.573 176.573 178.944 -2.371 RESID 649 (L): CA 58.047 58.047 57.956 0.091 RESID 649 (L): CB 40.730 40.730 41.693 -0.963 RESID 649 (L): H 8.613 8.613 8.120 0.493 RESID 650 (R): N 119.686 119.686 117.816 1.870 RESID 650 (R): C 175.992 175.992 178.974 -2.982 RESID 650 (R): CA 59.145 59.145 59.042 0.103 RESID 650 (R): CB 28.829 28.829 29.953 -1.124 RESID 650 (R): H 7.644 7.644 7.464 0.180 RESID 651 (L): N 121.140 121.140 121.291 -0.151 RESID 651 (L): C 175.433 175.433 178.443 -3.010 RESID 651 (L): CA 57.772 57.772 57.510 0.262 RESID 651 (L): CB 41.644 41.644 41.623 0.021 RESID 651 (L): H 8.175 8.175 7.837 0.338 RESID 652 (Q): N 118.409 118.409 118.058 0.351 RESID 652 (Q): C 175.160 175.160 178.687 -3.527 RESID 652 (Q): CA 59.020 59.020 59.283 -0.263 RESID 652 (Q): CB 28.517 28.517 28.629 -0.112 RESID 652 (Q): H 8.686 8.686 8.036 0.650 RESID 653 (M): N 118.707 118.707 118.360 0.347 RESID 653 (M): C 175.247 175.247 178.479 -3.232 RESID 653 (M): CA 60.242 60.242 59.672 0.570 RESID 653 (M): CB 31.589 31.589 32.496 -0.907 RESID 653 (M): H 7.883 7.883 7.714 0.169 RESID 654 (E): N 119.578 119.578 120.486 -0.908 RESID 654 (E): C 176.277 176.277 179.337 -3.060 RESID 654 (E): CA 59.145 59.145 59.484 -0.339 RESID 654 (E): CB 28.818 28.818 29.754 -0.936 RESID 654 (E): H 8.080 8.080 7.690 0.390 RESID 655 (V): N 119.714 119.714 119.565 0.149 RESID 655 (V): C 174.218 174.218 177.941 -3.723 RESID 655 (V): CA 67.083 67.083 66.293 0.790 RESID 655 (V): CB 30.702 30.702 31.582 -0.880 RESID 655 (V): H 8.620 8.620 7.846 0.774 RESID 656 (N): N 119.340 119.340 119.229 0.111 RESID 656 (N): CA 56.151 56.151 56.160 -0.009 RESID 656 (N): CB 37.274 37.274 37.661 -0.387 RESID 656 (N): H 8.353 8.353 8.125 0.228 RESID 657 (D): N 121.097 121.097 120.742 0.355 RESID 657 (D): C 176.091 176.091 178.513 -2.422 RESID 657 (D): CA 57.510 57.510 57.349 0.161 RESID 657 (D): CB 39.460 39.460 40.606 -1.146 RESID 657 (D): H 8.103 8.103 7.812 0.291 RESID 658 (I): N 122.946 122.946 120.197 2.749 RESID 658 (I): C 174.218 174.218 177.857 -3.639 RESID 658 (I): CA 65.171 65.171 64.729 0.442 RESID 658 (I): CB 37.547 37.547 37.946 -0.399 RESID 658 (I): H 8.099 8.099 7.360 0.739 RESID 659 (K): N 118.621 118.621 120.838 -2.217 RESID 659 (K): C 176.255 176.255 178.555 -2.300 RESID 659 (K): CA 60.204 60.204 59.644 0.560 RESID 659 (K): CB 31.486 31.486 32.254 -0.768 RESID 659 (K): H 8.428 8.428 8.318 0.110 RESID 660 (K): N 117.734 117.734 119.309 -1.575 RESID 660 (K): C 175.806 175.806 179.080 -3.274 RESID 660 (K): CA 58.869 58.869 59.703 -0.834 RESID 660 (K): CB 31.618 31.618 32.352 -0.734 RESID 660 (K): H 7.809 7.809 7.637 0.172 RESID 661 (A): N 122.152 122.152 121.145 1.007 RESID 661 (A): C 176.744 176.744 179.454 -2.710 RESID 661 (A): CA 54.060 54.060 54.542 -0.482 RESID 661 (A): CB 17.727 17.727 18.509 -0.782 RESID 661 (A): H 7.758 7.758 7.458 0.300 RESID 662 (L): N 117.559 117.559 119.114 -1.555 RESID 662 (L): C 174.864 174.864 179.102 -4.238 RESID 662 (L): CA 56.138 56.138 57.177 -1.039 RESID 662 (L): CB 41.646 41.646 41.798 -0.152 RESID 662 (L): H 7.898 7.898 7.962 -0.064 RESID 663 (Q): N 117.521 117.521 117.125 0.396 RESID 663 (Q): C 173.002 173.002 176.073 -3.071 RESID 663 (Q): CA 56.399 56.399 56.079 0.320 RESID 663 (Q): CB 28.458 28.458 29.326 -0.868 RESID 663 (Q): H 7.711 7.711 7.771 -0.060 RESID 664 (S): N 115.466 115.466 115.151 0.315 RESID 664 (S): C 170.285 170.285 173.655 -3.370 RESID 664 (S): CA 58.598 58.598 58.394 0.204 RESID 664 (S): CB 63.777 63.777 63.781 -0.004 RESID 664 (S): H 7.891 7.891 7.582 0.309 N HA C CA CB H RESID 594 (E): 2.655 ----- -1.849 0.225 -1.454 0.521 RESID 595 (G): 0.541 ----- -4.156 -0.685 ----- -0.142 RESID 596 (K): 1.218 ----- -4.259 -4.089 0.409 -0.028 RESID 597 (P): ----- ----- -1.996 -0.237 0.567 ----- RESID 598 (K): 4.244 ----- -1.896 0.461 -1.361 1.264 RESID 599 (M): 0.187 ----- -2.826 -0.372 -0.691 -0.433 RESID 600 (E): 3.887 ----- -3.082 -0.595 -2.693 0.105 RESID 601 (P): ----- ----- -1.882 -0.098 -0.947 ----- RESID 602 (A): -0.117 ----- -1.033 1.268 -2.417 0.070 RESID 603 (A): 1.830 ----- -3.306 0.469 -0.496 0.184 RESID 604 (S): -1.041 ----- -3.325 -0.031 0.754 -0.528 RESID 605 (S): 2.584 ----- -3.451 -1.542 0.294 -0.440 RESID 606 (Q): 1.878 ----- -3.398 -0.605 -0.382 -0.149 RESID 607 (A): 0.090 ----- -2.617 -0.040 -0.571 -0.129 RESID 608 (A): -0.025 ----- -2.067 -0.659 -0.524 0.276 RESID 609 (V): 1.513 ----- -3.356 1.309 0.622 0.338 RESID 610 (E): -1.244 ----- -2.788 -0.849 -1.241 0.023 RESID 611 (E): 1.145 ----- -3.052 -0.024 -1.369 0.264 RESID 612 (L): -0.459 ----- -3.428 0.072 -0.260 -0.041 RESID 613 (R): 1.011 ----- -2.313 0.538 -0.568 0.352 RESID 614 (T): 0.046 ----- -3.589 -0.199 -0.193 0.475 RESID 615 (Q): 0.192 ----- -2.538 0.277 -0.309 0.574 RESID 616 (V): 0.119 ----- -4.082 0.869 -0.651 0.839 RESID 617 (R): 1.062 ----- -1.921 0.343 -0.672 0.286 RESID 618 (E): -0.425 ----- -2.786 0.191 -0.582 0.389 RESID 619 (L): 0.000 ----- -3.580 -0.582 -0.609 0.605 RESID 620 (R): -0.614 ----- -3.445 0.179 -1.141 0.743 RESID 621 (S): -0.575 ----- -2.332 -0.213 -0.529 0.219 RESID 622 (I): 0.317 ----- -2.352 0.094 -0.001 0.867 RESID 623 (I): 1.418 ----- -3.782 -0.466 -0.136 0.561 RESID 624 (E): -0.433 ----- -2.701 -0.945 -1.392 0.448 RESID 625 (T): 0.173 ----- -3.155 0.424 -0.335 0.151 RESID 626 (M): 1.597 ----- -2.423 1.071 0.786 0.159 RESID 627 (K): 0.820 ----- -2.811 0.084 -0.205 0.756 RESID 628 (D): -0.543 ----- -3.651 -0.316 0.066 0.039 RESID 629 (Q): 0.659 ----- ----- -0.023 -0.682 0.481 RESID 630 (Q): -0.130 ----- -3.677 -0.077 -0.926 0.539 RESID 631 (K): -1.971 ----- -2.831 0.517 -0.339 -0.224 RESID 632 (R): -1.462 ----- -2.321 0.256 -0.344 -0.127 RESID 633 (E): 0.778 ----- -3.405 -0.142 -0.943 0.693 RESID 634 (I): -1.049 ----- -3.521 -1.801 -2.128 0.692 RESID 635 (K): -0.273 ----- -2.506 0.391 -0.319 0.186 RESID 636 (Q): -0.057 ----- -2.796 0.005 -0.971 0.182 RESID 637 (L): 0.638 ----- -3.498 0.607 -0.672 0.394 RESID 638 (L): 0.484 ----- -2.370 -0.043 -0.545 0.829 RESID 639 (S): 0.638 ----- -2.386 -0.017 -0.105 0.179 RESID 640 (E): 0.014 ----- -2.488 -0.245 -1.611 0.412 RESID 641 (L): 1.801 ----- -3.146 0.320 -1.481 0.849 RESID 642 (D): 0.869 ----- -3.369 0.255 0.051 0.665 RESID 643 (E): 0.487 ----- -3.360 -0.490 -1.323 0.156 RESID 644 (E): -0.920 ----- -2.864 -0.554 -1.704 0.032 RESID 645 (K): -0.281 ----- -2.211 0.793 -0.741 0.171 RESID 646 (K): -0.337 ----- -2.341 0.653 -0.854 0.573 RESID 647 (I): 0.152 ----- -2.407 0.006 0.152 0.505 RESID 648 (R): 0.282 ----- -4.138 0.433 ----- 0.510 RESID 649 (L): 2.970 ----- -2.371 0.091 -0.963 0.493 RESID 650 (R): 1.870 ----- -2.982 0.103 -1.124 0.180 RESID 651 (L): -0.151 ----- -3.010 0.262 0.021 0.338 RESID 652 (Q): 0.351 ----- -3.527 -0.263 -0.112 0.650 RESID 653 (M): 0.347 ----- -3.232 0.570 -0.907 0.169 RESID 654 (E): -0.908 ----- -3.060 -0.339 -0.936 0.390 RESID 655 (V): 0.149 ----- -3.723 0.790 -0.880 0.774 RESID 656 (N): 0.111 ----- ----- -0.009 -0.387 0.228 RESID 657 (D): 0.355 ----- -2.422 0.161 -1.146 0.291 RESID 658 (I): 2.749 ----- -3.639 0.442 -0.399 0.739 RESID 659 (K): -2.217 ----- -2.300 0.560 -0.768 0.110 RESID 660 (K): -1.575 ----- -3.274 -0.834 -0.734 0.172 RESID 661 (A): 1.007 ----- -2.710 -0.482 -0.782 0.300 RESID 662 (L): -1.555 ----- -4.238 -1.039 -0.152 -0.064 RESID 663 (Q): 0.396 ----- -3.071 0.320 -0.868 -0.060 RESID 664 (S): 0.315 ----- -3.370 0.204 -0.004 0.309 DATA CS_STAT_INFO N RMS: 1.320 ppm Count: 70 Average Difference: -0.423 +/- 1.260 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.014 ppm Count: 70 Average Difference: 2.939 +/- 0.670 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 72 Average Difference: 0.053 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 70 Average Difference: 0.624 +/- 0.680 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 70 Average Difference: -0.308 +/- 0.341 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 121.101 1.684 RESID 593 (M): C 172.571 172.571 175.508 -2.937 RESID 593 (M): CA 55.315 55.315 55.093 0.222 RESID 593 (M): CB 32.362 32.362 35.153 -2.791 RESID 593 (M): H 8.561 8.561 8.305 0.256 RESID 594 (E): N 122.917 122.917 124.200 -1.283 RESID 594 (E): C 173.462 173.462 177.329 -3.867 RESID 594 (E): CA 56.350 56.350 57.855 -1.505 RESID 594 (E): CB 29.674 29.674 30.093 -0.419 RESID 594 (E): H 8.539 8.539 8.773 -0.234 RESID 595 (G): N 109.978 109.978 112.284 -2.306 RESID 595 (G): C 170.285 170.285 174.525 -4.240 RESID 595 (G): CA 44.822 44.822 44.875 -0.053 RESID 595 (G): H 8.387 8.387 8.696 -0.309 RESID 596 (K): N 121.849 121.849 123.093 -1.244 RESID 596 (K): C 171.403 171.403 174.583 -3.180 RESID 596 (K): CA 53.942 53.942 53.787 0.155 RESID 596 (K): CB 31.959 31.959 33.289 -1.330 RESID 596 (K): H 8.137 8.137 7.863 0.274 RESID 597 (P): C 173.560 173.560 175.867 -2.307 RESID 597 (P): CA 62.855 62.855 62.542 0.313 RESID 597 (P): CB 32.387 32.387 32.781 -0.393 RESID 598 (K): N 121.659 121.659 120.793 0.866 RESID 598 (K): C 173.209 173.209 175.339 -2.130 RESID 598 (K): CA 56.286 56.286 56.487 -0.201 RESID 598 (K): CB 32.387 32.387 34.408 -2.021 RESID 598 (K): H 8.382 8.382 8.332 0.050 RESID 599 (M): N 121.884 121.884 123.953 -2.069 RESID 599 (M): C 172.476 172.476 175.549 -3.073 RESID 599 (M): CA 55.038 55.038 55.331 -0.293 RESID 599 (M): CB 32.708 32.708 34.319 -1.611 RESID 599 (M): H 8.321 8.321 8.611 -0.290 RESID 600 (E): N 124.028 124.028 123.183 0.845 RESID 600 (E): C 171.293 171.293 174.840 -3.547 RESID 600 (E): CA 53.952 53.952 56.409 -2.457 RESID 600 (E): CB 28.933 28.933 29.542 -0.609 RESID 600 (E): H 8.456 8.456 8.896 -0.440 RESID 601 (P): C 173.683 173.683 175.425 -1.742 RESID 601 (P): CA 63.104 63.104 62.796 0.308 RESID 601 (P): CB 31.571 31.571 32.374 -0.803 RESID 602 (A): N 123.810 123.810 123.842 -0.032 RESID 602 (A): C 174.973 174.973 176.195 -1.222 RESID 602 (A): CA 52.579 52.579 51.315 1.264 RESID 602 (A): CB 18.396 18.396 19.825 -1.429 RESID 602 (A): H 8.446 8.446 8.273 0.173 RESID 603 (A): N 123.060 123.060 125.937 -2.877 RESID 603 (A): C 174.957 174.957 177.185 -2.228 RESID 603 (A): CA 52.831 52.831 51.709 1.122 RESID 603 (A): CB 18.511 18.511 19.991 -1.480 RESID 603 (A): H 8.331 8.331 8.157 0.174 RESID 604 (S): N 113.944 113.944 115.943 -1.999 RESID 604 (S): C 172.290 172.290 176.814 -4.524 RESID 604 (S): CA 58.565 58.565 60.941 -2.376 RESID 604 (S): CB 63.553 63.553 63.218 0.335 RESID 604 (S): H 8.191 8.191 8.659 -0.468 RESID 605 (S): N 118.421 118.421 116.069 2.352 RESID 605 (S): C 172.251 172.251 176.678 -4.427 RESID 605 (S): CA 59.674 59.674 60.809 -1.135 RESID 605 (S): CB 63.467 63.467 63.029 0.438 RESID 605 (S): H 8.442 8.442 8.332 0.110 RESID 606 (Q): N 121.762 121.762 120.053 1.709 RESID 606 (Q): C 174.393 174.393 178.390 -3.997 RESID 606 (Q): CA 57.781 57.781 58.498 -0.718 RESID 606 (Q): CB 27.901 27.901 28.282 -0.381 RESID 606 (Q): H 8.361 8.361 8.502 -0.141 RESID 607 (A): N 122.525 122.525 121.771 0.754 RESID 607 (A): C 176.737 176.737 179.386 -2.649 RESID 607 (A): CA 54.398 54.398 54.895 -0.497 RESID 607 (A): CB 17.591 17.591 18.142 -0.551 RESID 607 (A): H 8.189 8.189 7.958 0.231 RESID 608 (A): N 121.011 121.011 121.089 -0.078 RESID 608 (A): C 177.306 177.306 179.562 -2.256 RESID 608 (A): CA 54.499 54.499 55.118 -0.619 RESID 608 (A): CB 18.152 18.152 18.304 -0.152 RESID 608 (A): H 8.054 8.054 7.654 0.400 RESID 609 (V): N 117.809 117.809 117.247 0.562 RESID 609 (V): C 174.481 174.481 178.372 -3.891 RESID 609 (V): CA 66.272 66.272 65.563 0.709 RESID 609 (V): CB 30.991 30.991 30.432 0.559 RESID 609 (V): H 7.884 7.884 7.585 0.299 RESID 610 (E): N 119.578 119.578 119.551 0.027 RESID 610 (E): C 176.189 176.189 178.689 -2.500 RESID 610 (E): CA 58.981 58.981 59.673 -0.692 RESID 610 (E): CB 28.249 28.249 29.229 -0.980 RESID 610 (E): H 8.050 8.050 7.555 0.495 RESID 611 (E): N 119.896 119.896 121.168 -1.272 RESID 611 (E): C 176.102 176.102 179.063 -2.961 RESID 611 (E): CA 59.065 59.065 59.279 -0.214 RESID 611 (E): CB 28.407 28.407 29.672 -1.265 RESID 611 (E): H 8.084 8.084 7.695 0.389 RESID 612 (L): N 120.255 120.255 120.208 0.047 RESID 612 (L): C 175.499 175.499 178.820 -3.321 RESID 612 (L): CA 57.766 57.766 57.757 0.009 RESID 612 (L): CB 41.673 41.673 41.930 -0.257 RESID 612 (L): H 7.890 7.890 7.958 -0.068 RESID 613 (R): N 119.566 119.566 119.244 0.322 RESID 613 (R): C 176.375 176.375 178.463 -2.088 RESID 613 (R): CA 60.238 60.238 60.051 0.187 RESID 613 (R): CB 29.383 29.383 30.194 -0.811 RESID 613 (R): H 8.664 8.664 7.763 0.901 RESID 614 (T): N 116.563 116.563 115.896 0.667 RESID 614 (T): C 173.276 173.276 176.620 -3.344 RESID 614 (T): CA 66.523 66.523 66.660 -0.137 RESID 614 (T): CB 68.157 68.157 68.343 -0.186 RESID 614 (T): H 8.094 8.094 7.909 0.185 RESID 615 (Q): N 121.133 121.133 121.714 -0.581 RESID 615 (Q): C 176.025 176.025 178.319 -2.294 RESID 615 (Q): CA 59.149 59.149 58.931 0.217 RESID 615 (Q): CB 28.249 28.249 28.715 -0.466 RESID 615 (Q): H 8.130 8.130 7.580 0.550 RESID 616 (V): N 119.974 119.974 120.718 -0.744 RESID 616 (V): C 174.130 174.130 178.292 -4.162 RESID 616 (V): CA 67.172 67.172 66.246 0.926 RESID 616 (V): CB 30.864 30.864 31.390 -0.526 RESID 616 (V): H 8.663 8.663 8.349 0.314 RESID 617 (R): N 120.178 120.178 119.171 1.007 RESID 617 (R): C 176.463 176.463 178.753 -2.290 RESID 617 (R): CA 59.903 59.903 59.761 0.142 RESID 617 (R): CB 29.226 29.226 29.934 -0.708 RESID 617 (R): H 7.942 7.942 8.026 -0.084 RESID 618 (E): N 120.055 120.055 120.188 -0.133 RESID 618 (E): C 176.091 176.091 178.961 -2.870 RESID 618 (E): CA 59.107 59.107 58.929 0.178 RESID 618 (E): CB 28.470 28.470 29.622 -1.152 RESID 618 (E): H 8.206 8.206 7.605 0.601 RESID 619 (L): N 119.596 119.596 120.535 -0.939 RESID 619 (L): C 175.412 175.412 178.694 -3.282 RESID 619 (L): CA 57.792 57.792 57.883 -0.091 RESID 619 (L): CB 41.028 41.028 41.805 -0.777 RESID 619 (L): H 8.339 8.339 8.243 0.096 RESID 620 (R): N 118.253 118.253 119.612 -1.359 RESID 620 (R): C 175.160 175.160 178.419 -3.259 RESID 620 (R): CA 59.949 59.949 60.117 -0.168 RESID 620 (R): CB 29.042 29.042 30.328 -1.286 RESID 620 (R): H 8.405 8.405 8.106 0.299 RESID 621 (S): N 114.318 114.318 115.314 -0.996 RESID 621 (S): C 174.152 174.152 176.785 -2.633 RESID 621 (S): CA 61.594 61.594 61.831 -0.237 RESID 621 (S): CB 62.577 62.577 62.639 -0.062 RESID 621 (S): H 7.862 7.862 7.718 0.144 RESID 622 (I): N 123.691 123.691 122.760 0.931 RESID 622 (I): C 175.893 175.893 177.877 -1.984 RESID 622 (I): CA 65.332 65.332 65.137 0.195 RESID 622 (I): CB 37.774 37.774 37.852 -0.078 RESID 622 (I): H 8.331 8.331 7.295 1.036 RESID 623 (I): N 121.094 121.094 120.446 0.648 RESID 623 (I): C 174.404 174.404 178.568 -4.164 RESID 623 (I): CA 65.140 65.140 65.347 -0.207 RESID 623 (I): CB 37.267 37.267 37.567 -0.300 RESID 623 (I): H 8.351 8.351 7.836 0.515 RESID 624 (E): N 119.352 119.352 119.991 -0.639 RESID 624 (E): C 176.485 176.485 179.050 -2.565 RESID 624 (E): CA 59.415 59.415 60.283 -0.868 RESID 624 (E): CB 28.203 28.203 29.517 -1.313 RESID 624 (E): H 8.251 8.251 7.919 0.332 RESID 625 (T): N 116.447 116.447 117.436 -0.989 RESID 625 (T): C 173.560 173.560 176.746 -3.186 RESID 625 (T): CA 66.507 66.507 66.441 0.066 RESID 625 (T): CB 68.259 68.259 68.712 -0.453 RESID 625 (T): H 8.202 8.202 7.947 0.255 RESID 626 (M): N 122.740 122.740 120.350 2.390 RESID 626 (M): C 175.444 175.444 177.959 -2.515 RESID 626 (M): CA 59.415 59.415 59.550 -0.135 RESID 626 (M): CB 32.915 32.915 32.444 0.471 RESID 626 (M): H 8.495 8.495 7.916 0.579 RESID 627 (K): N 120.543 120.543 119.654 0.889 RESID 627 (K): C 176.080 176.080 179.125 -3.045 RESID 627 (K): CA 59.971 59.971 59.373 0.598 RESID 627 (K): CB 31.955 31.955 31.975 -0.020 RESID 627 (K): H 8.580 8.580 7.726 0.854 RESID 628 (D): N 119.427 119.427 120.506 -1.079 RESID 628 (D): C 175.236 175.236 178.615 -3.379 RESID 628 (D): CA 57.490 57.490 57.526 -0.036 RESID 628 (D): CB 40.839 40.839 40.656 0.183 RESID 628 (D): H 7.762 7.762 7.675 0.087 RESID 629 (Q): N 119.617 119.617 119.133 0.484 RESID 629 (Q): CA 58.891 58.891 58.500 0.391 RESID 629 (Q): CB 27.688 27.688 28.453 -0.765 RESID 629 (Q): H 8.456 8.456 7.834 0.622 RESID 630 (Q): N 119.192 119.192 119.161 0.031 RESID 630 (Q): C 174.973 174.973 178.599 -3.626 RESID 630 (Q): CA 59.140 59.140 59.517 -0.377 RESID 630 (Q): CB 27.563 27.563 28.621 -1.058 RESID 630 (Q): H 8.548 8.548 7.930 0.618 RESID 631 (K): N 118.024 118.024 119.457 -1.433 RESID 631 (K): C 176.222 176.222 179.391 -3.169 RESID 631 (K): CA 59.409 59.409 59.021 0.388 RESID 631 (K): CB 31.684 31.684 32.200 -0.516 RESID 631 (K): H 7.722 7.722 7.845 -0.123 RESID 632 (R): N 118.369 118.369 120.131 -1.762 RESID 632 (R): C 176.156 176.156 178.713 -2.557 RESID 632 (R): CA 59.409 59.409 59.292 0.117 RESID 632 (R): CB 29.624 29.624 29.936 -0.312 RESID 632 (R): H 7.773 7.773 8.311 -0.538 RESID 633 (E): N 119.542 119.542 119.838 -0.296 RESID 633 (E): C 175.883 175.883 179.284 -3.401 RESID 633 (E): CA 59.014 59.014 59.650 -0.636 RESID 633 (E): CB 28.284 28.284 29.628 -1.344 RESID 633 (E): H 8.391 8.391 7.937 0.454 RESID 634 (I): N 119.324 119.324 119.642 -0.318 RESID 634 (I): C 174.437 174.437 177.910 -3.473 RESID 634 (I): CA 63.516 63.516 65.395 -1.879 RESID 634 (I): CB 35.626 35.626 37.739 -2.113 RESID 634 (I): H 8.363 8.363 7.852 0.511 RESID 635 (K): N 119.273 119.273 119.371 -0.098 RESID 635 (K): C 176.397 176.397 179.004 -2.607 RESID 635 (K): CA 59.858 59.858 58.872 0.986 RESID 635 (K): CB 31.484 31.484 31.603 -0.119 RESID 635 (K): H 7.844 7.844 7.868 -0.024 RESID 636 (Q): N 119.213 119.213 119.995 -0.782 RESID 636 (Q): C 175.532 175.532 178.547 -3.015 RESID 636 (Q): CA 58.878 58.878 59.178 -0.300 RESID 636 (Q): CB 27.688 27.688 28.451 -0.763 RESID 636 (Q): H 7.894 7.894 7.821 0.073 RESID 637 (L): N 121.234 121.234 120.203 1.031 RESID 637 (L): C 175.937 175.937 179.269 -3.332 RESID 637 (L): CA 58.486 58.486 57.609 0.877 RESID 637 (L): CB 41.412 41.412 41.895 -0.484 RESID 637 (L): H 8.093 8.093 7.639 0.454 RESID 638 (L): N 118.970 118.970 119.532 -0.562 RESID 638 (L): C 176.912 176.912 178.719 -1.807 RESID 638 (L): CA 58.051 58.051 58.800 -0.749 RESID 638 (L): CB 40.846 40.846 41.787 -0.941 RESID 638 (L): H 8.795 8.795 7.570 1.225 RESID 639 (S): N 115.296 115.296 115.160 0.136 RESID 639 (S): C 174.130 174.130 177.063 -2.933 RESID 639 (S): CA 61.609 61.609 61.088 0.521 RESID 639 (S): CB 62.457 62.457 62.836 -0.379 RESID 639 (S): H 8.145 8.145 7.905 0.240 RESID 640 (E): N 122.437 122.437 123.520 -1.083 RESID 640 (E): C 176.529 176.529 178.933 -2.404 RESID 640 (E): CA 59.157 59.157 59.653 -0.496 RESID 640 (E): CB 28.003 28.003 29.605 -1.602 RESID 640 (E): H 8.123 8.123 7.780 0.343 RESID 641 (L): N 121.845 121.845 120.109 1.736 RESID 641 (L): C 175.718 175.718 178.454 -2.736 RESID 641 (L): CA 58.037 58.037 57.620 0.417 RESID 641 (L): CB 40.591 40.591 41.877 -1.286 RESID 641 (L): H 8.663 8.663 7.864 0.799 RESID 642 (D): N 120.749 120.749 119.689 1.060 RESID 642 (D): C 175.587 175.587 178.639 -3.052 RESID 642 (D): CA 57.772 57.772 58.322 -0.550 RESID 642 (D): CB 40.312 40.312 40.551 -0.239 RESID 642 (D): H 8.527 8.527 8.104 0.423 RESID 643 (E): N 119.649 119.649 120.307 -0.658 RESID 643 (E): C 175.619 175.619 178.699 -3.080 RESID 643 (E): CA 58.956 58.956 59.483 -0.527 RESID 643 (E): CB 28.236 28.236 29.754 -1.518 RESID 643 (E): H 8.035 8.035 7.919 0.116 RESID 644 (E): N 118.804 118.804 119.322 -0.518 RESID 644 (E): C 176.102 176.102 179.006 -2.904 RESID 644 (E): CA 58.867 58.867 59.642 -0.775 RESID 644 (E): CB 27.909 27.909 29.587 -1.678 RESID 644 (E): H 8.024 8.024 7.744 0.280 RESID 645 (K): N 118.824 118.824 119.257 -0.433 RESID 645 (K): C 176.848 176.848 179.284 -2.436 RESID 645 (K): CA 60.234 60.234 59.628 0.606 RESID 645 (K): CB 31.593 31.593 32.329 -0.736 RESID 645 (K): H 7.889 7.889 7.967 -0.078 RESID 646 (K): N 119.745 119.745 119.307 0.438 RESID 646 (K): C 176.933 176.933 179.270 -2.337 RESID 646 (K): CA 60.264 60.264 58.862 1.402 RESID 646 (K): CB 31.437 31.437 32.178 -0.741 RESID 646 (K): H 8.042 8.042 7.600 0.442 RESID 647 (I): N 119.713 119.713 120.243 -0.530 RESID 647 (I): C 175.433 175.433 178.232 -2.799 RESID 647 (I): CA 64.886 64.886 65.222 -0.336 RESID 647 (I): CB 37.714 37.714 37.755 -0.041 RESID 647 (I): H 8.038 8.038 7.993 0.045 RESID 648 (R): N 120.784 120.784 119.999 0.785 RESID 648 (R): C 174.721 174.721 178.867 -4.146 RESID 648 (R): CA 60.218 60.218 59.342 0.876 RESID 648 (R): H 8.121 8.121 8.105 0.016 RESID 649 (L): N 121.582 121.582 119.782 1.800 RESID 649 (L): C 176.573 176.573 178.948 -2.375 RESID 649 (L): CA 58.047 58.047 58.558 -0.511 RESID 649 (L): CB 40.730 40.730 41.777 -1.047 RESID 649 (L): H 8.613 8.613 8.311 0.302 RESID 650 (R): N 119.686 119.686 118.343 1.343 RESID 650 (R): C 175.992 175.992 178.943 -2.951 RESID 650 (R): CA 59.145 59.145 59.278 -0.133 RESID 650 (R): CB 28.829 28.829 29.854 -1.025 RESID 650 (R): H 7.644 7.644 7.569 0.075 RESID 651 (L): N 121.140 121.140 120.951 0.189 RESID 651 (L): C 175.433 175.433 178.455 -3.022 RESID 651 (L): CA 57.772 57.772 57.949 -0.177 RESID 651 (L): CB 41.644 41.644 41.685 -0.041 RESID 651 (L): H 8.175 8.175 7.621 0.554 RESID 652 (Q): N 118.409 118.409 118.170 0.239 RESID 652 (Q): C 175.160 175.160 178.358 -3.198 RESID 652 (Q): CA 59.020 59.020 59.078 -0.058 RESID 652 (Q): CB 28.517 28.517 28.706 -0.189 RESID 652 (Q): H 8.686 8.686 7.763 0.923 RESID 653 (M): N 118.707 118.707 117.995 0.712 RESID 653 (M): C 175.247 175.247 178.717 -3.470 RESID 653 (M): CA 60.242 60.242 59.196 1.046 RESID 653 (M): CB 31.589 31.589 32.276 -0.688 RESID 653 (M): H 7.883 7.883 7.579 0.304 RESID 654 (E): N 119.578 119.578 120.153 -0.575 RESID 654 (E): C 176.277 176.277 179.073 -2.796 RESID 654 (E): CA 59.145 59.145 59.374 -0.229 RESID 654 (E): CB 28.818 28.818 29.613 -0.795 RESID 654 (E): H 8.080 8.080 7.841 0.239 RESID 655 (V): N 119.714 119.714 119.363 0.351 RESID 655 (V): C 174.218 174.218 178.122 -3.904 RESID 655 (V): CA 67.083 67.083 66.289 0.794 RESID 655 (V): CB 30.702 30.702 31.106 -0.404 RESID 655 (V): H 8.620 8.620 7.988 0.632 RESID 656 (N): N 119.340 119.340 117.871 1.469 RESID 656 (N): CA 56.151 56.151 56.453 -0.302 RESID 656 (N): CB 37.274 37.274 38.309 -1.035 RESID 656 (N): H 8.353 8.353 7.854 0.499 RESID 657 (D): N 121.097 121.097 120.719 0.378 RESID 657 (D): C 176.091 176.091 178.600 -2.509 RESID 657 (D): CA 57.510 57.510 57.157 0.353 RESID 657 (D): CB 39.460 39.460 40.933 -1.473 RESID 657 (D): H 8.103 8.103 7.683 0.420 RESID 658 (I): N 122.946 122.946 120.729 2.217 RESID 658 (I): C 174.218 174.218 177.277 -3.059 RESID 658 (I): CA 65.171 65.171 64.492 0.679 RESID 658 (I): CB 37.547 37.547 38.078 -0.531 RESID 658 (I): H 8.099 8.099 7.779 0.320 RESID 659 (K): N 118.621 118.621 120.165 -1.544 RESID 659 (K): C 176.255 176.255 178.838 -2.583 RESID 659 (K): CA 60.204 60.204 60.089 0.115 RESID 659 (K): CB 31.486 31.486 32.214 -0.728 RESID 659 (K): H 8.428 8.428 8.217 0.211 RESID 660 (K): N 117.734 117.734 119.155 -1.421 RESID 660 (K): C 175.806 175.806 179.029 -3.223 RESID 660 (K): CA 58.869 58.869 59.401 -0.532 RESID 660 (K): CB 31.618 31.618 32.283 -0.665 RESID 660 (K): H 7.809 7.809 7.795 0.014 RESID 661 (A): N 122.152 122.152 122.291 -0.139 RESID 661 (A): C 176.744 176.744 179.313 -2.569 RESID 661 (A): CA 54.060 54.060 54.818 -0.758 RESID 661 (A): CB 17.727 17.727 18.420 -0.693 RESID 661 (A): H 7.758 7.758 7.393 0.365 RESID 662 (L): N 117.559 117.559 119.486 -1.927 RESID 662 (L): C 174.864 174.864 178.932 -4.068 RESID 662 (L): CA 56.138 56.138 57.886 -1.748 RESID 662 (L): CB 41.646 41.646 42.165 -0.519 RESID 662 (L): H 7.898 7.898 8.263 -0.365 RESID 663 (Q): N 117.521 117.521 117.177 0.344 RESID 663 (Q): C 173.002 173.002 177.604 -4.602 RESID 663 (Q): CA 56.399 56.399 57.807 -1.408 RESID 663 (Q): CB 28.458 28.458 29.137 -0.679 RESID 663 (Q): H 7.711 7.711 8.136 -0.425 RESID 664 (S): N 115.466 115.466 115.183 0.283 RESID 664 (S): C 170.285 170.285 174.865 -4.580 RESID 664 (S): CA 58.598 58.598 60.440 -1.842 RESID 664 (S): CB 63.777 63.777 63.802 -0.025 RESID 664 (S): H 7.891 7.891 7.757 0.134 N HA C CA CB H RESID 594 (E): -1.283 ----- -3.867 -1.505 -0.419 -0.234 RESID 595 (G): -2.306 ----- -4.240 -0.053 ----- -0.309 RESID 596 (K): -1.244 ----- -3.180 0.155 -1.330 0.274 RESID 597 (P): ----- ----- -2.307 0.313 -0.393 ----- RESID 598 (K): 0.866 ----- -2.130 -0.201 -2.021 0.050 RESID 599 (M): -2.069 ----- -3.073 -0.293 -1.611 -0.290 RESID 600 (E): 0.845 ----- -3.547 -2.457 -0.609 -0.440 RESID 601 (P): ----- ----- -1.742 0.308 -0.803 ----- RESID 602 (A): -0.032 ----- -1.222 1.264 -1.429 0.173 RESID 603 (A): -2.877 ----- -2.228 1.122 -1.480 0.174 RESID 604 (S): -1.999 ----- -4.524 -2.376 0.335 -0.468 RESID 605 (S): 2.352 ----- -4.427 -1.135 0.438 0.110 RESID 606 (Q): 1.709 ----- -3.997 -0.718 -0.381 -0.141 RESID 607 (A): 0.754 ----- -2.649 -0.497 -0.551 0.231 RESID 608 (A): -0.078 ----- -2.256 -0.619 -0.152 0.400 RESID 609 (V): 0.562 ----- -3.891 0.709 0.559 0.299 RESID 610 (E): 0.027 ----- -2.500 -0.692 -0.980 0.495 RESID 611 (E): -1.272 ----- -2.961 -0.214 -1.265 0.389 RESID 612 (L): 0.047 ----- -3.321 0.009 -0.257 -0.068 RESID 613 (R): 0.322 ----- -2.088 0.187 -0.811 0.901 RESID 614 (T): 0.667 ----- -3.344 -0.137 -0.186 0.185 RESID 615 (Q): -0.581 ----- -2.294 0.217 -0.466 0.550 RESID 616 (V): -0.744 ----- -4.162 0.926 -0.526 0.314 RESID 617 (R): 1.007 ----- -2.290 0.142 -0.708 -0.084 RESID 618 (E): -0.133 ----- -2.870 0.178 -1.152 0.601 RESID 619 (L): -0.939 ----- -3.282 -0.091 -0.777 0.096 RESID 620 (R): -1.359 ----- -3.259 -0.168 -1.286 0.299 RESID 621 (S): -0.996 ----- -2.633 -0.237 -0.062 0.144 RESID 622 (I): 0.931 ----- -1.984 0.195 -0.078 1.036 RESID 623 (I): 0.648 ----- -4.164 -0.207 -0.300 0.515 RESID 624 (E): -0.639 ----- -2.565 -0.868 -1.313 0.332 RESID 625 (T): -0.989 ----- -3.186 0.066 -0.453 0.255 RESID 626 (M): 2.390 ----- -2.515 -0.135 0.471 0.579 RESID 627 (K): 0.889 ----- -3.045 0.598 -0.020 0.854 RESID 628 (D): -1.079 ----- -3.379 -0.036 0.183 0.087 RESID 629 (Q): 0.484 ----- ----- 0.391 -0.765 0.622 RESID 630 (Q): 0.031 ----- -3.626 -0.377 -1.058 0.618 RESID 631 (K): -1.433 ----- -3.169 0.388 -0.516 -0.123 RESID 632 (R): -1.762 ----- -2.557 0.117 -0.312 -0.538 RESID 633 (E): -0.296 ----- -3.401 -0.636 -1.344 0.454 RESID 634 (I): -0.318 ----- -3.473 -1.879 -2.113 0.511 RESID 635 (K): -0.098 ----- -2.607 0.986 -0.119 -0.024 RESID 636 (Q): -0.782 ----- -3.015 -0.300 -0.763 0.073 RESID 637 (L): 1.031 ----- -3.332 0.877 -0.484 0.454 RESID 638 (L): -0.562 ----- -1.807 -0.749 -0.941 1.225 RESID 639 (S): 0.136 ----- -2.933 0.521 -0.379 0.240 RESID 640 (E): -1.083 ----- -2.404 -0.496 -1.602 0.343 RESID 641 (L): 1.736 ----- -2.736 0.417 -1.286 0.799 RESID 642 (D): 1.060 ----- -3.052 -0.550 -0.239 0.423 RESID 643 (E): -0.658 ----- -3.080 -0.527 -1.518 0.116 RESID 644 (E): -0.518 ----- -2.904 -0.775 -1.678 0.280 RESID 645 (K): -0.433 ----- -2.436 0.606 -0.736 -0.078 RESID 646 (K): 0.438 ----- -2.337 1.402 -0.741 0.442 RESID 647 (I): -0.530 ----- -2.799 -0.336 -0.041 0.045 RESID 648 (R): 0.785 ----- -4.146 0.876 ----- 0.016 RESID 649 (L): 1.800 ----- -2.375 -0.511 -1.047 0.302 RESID 650 (R): 1.343 ----- -2.951 -0.133 -1.025 0.075 RESID 651 (L): 0.189 ----- -3.022 -0.177 -0.041 0.554 RESID 652 (Q): 0.239 ----- -3.198 -0.058 -0.189 0.923 RESID 653 (M): 0.712 ----- -3.470 1.046 -0.688 0.304 RESID 654 (E): -0.575 ----- -2.796 -0.229 -0.795 0.239 RESID 655 (V): 0.351 ----- -3.904 0.794 -0.404 0.632 RESID 656 (N): 1.469 ----- ----- -0.302 -1.035 0.499 RESID 657 (D): 0.378 ----- -2.509 0.353 -1.473 0.420 RESID 658 (I): 2.217 ----- -3.059 0.679 -0.531 0.320 RESID 659 (K): -1.544 ----- -2.583 0.115 -0.728 0.211 RESID 660 (K): -1.421 ----- -3.223 -0.532 -0.665 0.014 RESID 661 (A): -0.139 ----- -2.569 -0.758 -0.693 0.365 RESID 662 (L): -1.927 ----- -4.068 -1.748 -0.519 -0.365 RESID 663 (Q): 0.344 ----- -4.602 -1.408 -0.679 -0.425 RESID 664 (S): 0.283 ----- -4.580 -1.842 -0.025 0.134 DATA CS_STAT_INFO N RMS: 1.155 ppm Count: 70 Average Difference: 0.057 +/- 1.162 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.124 ppm Count: 70 Average Difference: 3.040 +/- 0.727 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 72 Average Difference: 0.150 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 70 Average Difference: 0.711 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 70 Average Difference: -0.252 +/- 0.358 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 120.538 2.247 RESID 593 (M): C 172.571 172.571 174.655 -2.084 RESID 593 (M): CA 55.315 55.315 55.694 -0.380 RESID 593 (M): CB 32.362 32.362 32.147 0.215 RESID 593 (M): H 8.561 8.561 8.416 0.145 RESID 594 (E): N 122.917 122.917 119.779 3.138 RESID 594 (E): C 173.462 173.462 175.471 -2.009 RESID 594 (E): CA 56.350 56.350 56.100 0.250 RESID 594 (E): CB 29.674 29.674 31.128 -1.454 RESID 594 (E): H 8.539 8.539 8.016 0.523 RESID 595 (G): N 109.978 109.978 109.528 0.450 RESID 595 (G): C 170.285 170.285 174.570 -4.285 RESID 595 (G): CA 44.822 44.822 45.319 -0.497 RESID 595 (G): H 8.387 8.387 8.536 -0.149 RESID 596 (K): N 121.849 121.849 120.831 1.018 RESID 596 (K): C 171.403 171.403 175.781 -4.378 RESID 596 (K): CA 53.942 53.942 58.840 -4.898 RESID 596 (K): CB 31.959 31.959 31.442 0.516 RESID 596 (K): H 8.137 8.137 8.362 -0.225 RESID 597 (P): C 173.560 173.560 175.929 -2.369 RESID 597 (P): CA 62.855 62.855 63.519 -0.664 RESID 597 (P): CB 32.387 32.387 31.774 0.613 RESID 598 (K): N 121.659 121.659 117.838 3.821 RESID 598 (K): C 173.209 173.209 175.665 -2.456 RESID 598 (K): CA 56.286 56.286 55.448 0.838 RESID 598 (K): CB 32.387 32.387 31.974 0.412 RESID 598 (K): H 8.382 8.382 7.688 0.694 RESID 599 (M): N 121.884 121.884 120.908 0.976 RESID 599 (M): C 172.476 172.476 176.263 -3.787 RESID 599 (M): CA 55.038 55.038 55.901 -0.863 RESID 599 (M): CB 32.708 32.708 33.541 -0.833 RESID 599 (M): H 8.321 8.321 8.782 -0.461 RESID 600 (E): N 124.028 124.028 120.138 3.890 RESID 600 (E): C 171.293 171.293 174.629 -3.336 RESID 600 (E): CA 53.952 53.952 54.172 -0.220 RESID 600 (E): CB 28.933 28.933 30.232 -1.299 RESID 600 (E): H 8.456 8.456 7.782 0.674 RESID 601 (P): C 173.683 173.683 175.798 -2.115 RESID 601 (P): CA 63.104 63.104 63.037 0.067 RESID 601 (P): CB 31.571 31.571 32.347 -0.776 RESID 602 (A): N 123.810 123.810 125.371 -1.561 RESID 602 (A): C 174.973 174.973 176.474 -1.501 RESID 602 (A): CA 52.579 52.579 51.091 1.488 RESID 602 (A): CB 18.396 18.396 20.888 -2.492 RESID 602 (A): H 8.446 8.446 8.429 0.017 RESID 603 (A): N 123.060 123.060 121.908 1.152 RESID 603 (A): C 174.957 174.957 177.731 -2.774 RESID 603 (A): CA 52.831 52.831 52.164 0.667 RESID 603 (A): CB 18.511 18.511 19.123 -0.612 RESID 603 (A): H 8.331 8.331 8.260 0.071 RESID 604 (S): N 113.944 113.944 115.798 -1.854 RESID 604 (S): C 172.290 172.290 175.485 -3.195 RESID 604 (S): CA 58.565 58.565 58.342 0.223 RESID 604 (S): CB 63.553 63.553 62.739 0.814 RESID 604 (S): H 8.191 8.191 8.629 -0.438 RESID 605 (S): N 118.421 118.421 116.383 2.038 RESID 605 (S): C 172.251 172.251 175.730 -3.479 RESID 605 (S): CA 59.674 59.674 61.221 -1.547 RESID 605 (S): CB 63.467 63.467 63.124 0.343 RESID 605 (S): H 8.442 8.442 8.962 -0.520 RESID 606 (Q): N 121.762 121.762 119.924 1.838 RESID 606 (Q): C 174.393 174.393 177.866 -3.473 RESID 606 (Q): CA 57.781 57.781 58.540 -0.759 RESID 606 (Q): CB 27.901 27.901 28.354 -0.453 RESID 606 (Q): H 8.361 8.361 8.593 -0.232 RESID 607 (A): N 122.525 122.525 122.767 -0.242 RESID 607 (A): C 176.737 176.737 179.387 -2.650 RESID 607 (A): CA 54.398 54.398 54.452 -0.054 RESID 607 (A): CB 17.591 17.591 18.277 -0.686 RESID 607 (A): H 8.189 8.189 8.138 0.051 RESID 608 (A): N 121.011 121.011 121.480 -0.469 RESID 608 (A): C 177.306 177.306 179.725 -2.419 RESID 608 (A): CA 54.499 54.499 55.220 -0.721 RESID 608 (A): CB 18.152 18.152 18.498 -0.346 RESID 608 (A): H 8.054 8.054 7.815 0.239 RESID 609 (V): N 117.809 117.809 115.968 1.841 RESID 609 (V): C 174.481 174.481 177.800 -3.319 RESID 609 (V): CA 66.272 66.272 65.440 0.832 RESID 609 (V): CB 30.991 30.991 30.663 0.328 RESID 609 (V): H 7.884 7.884 7.885 -0.001 RESID 610 (E): N 119.578 119.578 120.539 -0.961 RESID 610 (E): C 176.189 176.189 178.976 -2.787 RESID 610 (E): CA 58.981 58.981 59.763 -0.782 RESID 610 (E): CB 28.249 28.249 29.432 -1.183 RESID 610 (E): H 8.050 8.050 7.939 0.111 RESID 611 (E): N 119.896 119.896 118.323 1.573 RESID 611 (E): C 176.102 176.102 179.242 -3.140 RESID 611 (E): CA 59.065 59.065 59.179 -0.114 RESID 611 (E): CB 28.407 28.407 29.644 -1.237 RESID 611 (E): H 8.084 8.084 7.984 0.100 RESID 612 (L): N 120.255 120.255 120.575 -0.320 RESID 612 (L): C 175.499 175.499 178.930 -3.431 RESID 612 (L): CA 57.766 57.766 57.921 -0.155 RESID 612 (L): CB 41.673 41.673 41.806 -0.133 RESID 612 (L): H 7.890 7.890 7.614 0.276 RESID 613 (R): N 119.566 119.566 118.625 0.941 RESID 613 (R): C 176.375 176.375 178.794 -2.419 RESID 613 (R): CA 60.238 60.238 59.718 0.520 RESID 613 (R): CB 29.383 29.383 29.869 -0.486 RESID 613 (R): H 8.664 8.664 8.169 0.495 RESID 614 (T): N 116.563 116.563 115.347 1.216 RESID 614 (T): C 173.276 173.276 176.801 -3.525 RESID 614 (T): CA 66.523 66.523 66.855 -0.332 RESID 614 (T): CB 68.157 68.157 68.460 -0.303 RESID 614 (T): H 8.094 8.094 7.625 0.469 RESID 615 (Q): N 121.133 121.133 120.545 0.588 RESID 615 (Q): C 176.025 176.025 178.511 -2.486 RESID 615 (Q): CA 59.149 59.149 58.715 0.434 RESID 615 (Q): CB 28.249 28.249 28.316 -0.067 RESID 615 (Q): H 8.130 8.130 7.722 0.408 RESID 616 (V): N 119.974 119.974 120.001 -0.027 RESID 616 (V): C 174.130 174.130 178.161 -4.031 RESID 616 (V): CA 67.172 67.172 66.551 0.621 RESID 616 (V): CB 30.864 30.864 31.348 -0.484 RESID 616 (V): H 8.663 8.663 7.802 0.861 RESID 617 (R): N 120.178 120.178 119.265 0.913 RESID 617 (R): C 176.463 176.463 178.441 -1.978 RESID 617 (R): CA 59.903 59.903 59.663 0.239 RESID 617 (R): CB 29.226 29.226 29.891 -0.665 RESID 617 (R): H 7.942 7.942 7.605 0.337 RESID 618 (E): N 120.055 120.055 120.310 -0.255 RESID 618 (E): C 176.091 176.091 178.838 -2.747 RESID 618 (E): CA 59.107 59.107 58.604 0.503 RESID 618 (E): CB 28.470 28.470 29.016 -0.546 RESID 618 (E): H 8.206 8.206 7.572 0.634 RESID 619 (L): N 119.596 119.596 120.000 -0.404 RESID 619 (L): C 175.412 175.412 179.052 -3.640 RESID 619 (L): CA 57.792 57.792 58.384 -0.592 RESID 619 (L): CB 41.028 41.028 41.636 -0.608 RESID 619 (L): H 8.339 8.339 7.864 0.475 RESID 620 (R): N 118.253 118.253 119.163 -0.910 RESID 620 (R): C 175.160 175.160 178.606 -3.446 RESID 620 (R): CA 59.949 59.949 59.795 0.153 RESID 620 (R): CB 29.042 29.042 30.304 -1.262 RESID 620 (R): H 8.405 8.405 7.839 0.566 RESID 621 (S): N 114.318 114.318 114.949 -0.631 RESID 621 (S): C 174.152 174.152 176.632 -2.480 RESID 621 (S): CA 61.594 61.594 61.936 -0.342 RESID 621 (S): CB 62.577 62.577 63.027 -0.450 RESID 621 (S): H 7.862 7.862 7.739 0.123 RESID 622 (I): N 123.691 123.691 123.590 0.101 RESID 622 (I): C 175.893 175.893 178.282 -2.389 RESID 622 (I): CA 65.332 65.332 65.344 -0.012 RESID 622 (I): CB 37.774 37.774 37.841 -0.067 RESID 622 (I): H 8.331 8.331 7.638 0.693 RESID 623 (I): N 121.094 121.094 119.333 1.761 RESID 623 (I): C 174.404 174.404 178.175 -3.771 RESID 623 (I): CA 65.140 65.140 65.575 -0.435 RESID 623 (I): CB 37.267 37.267 37.415 -0.148 RESID 623 (I): H 8.351 8.351 7.746 0.605 RESID 624 (E): N 119.352 119.352 119.580 -0.228 RESID 624 (E): C 176.485 176.485 179.282 -2.797 RESID 624 (E): CA 59.415 59.415 60.005 -0.590 RESID 624 (E): CB 28.203 28.203 29.354 -1.151 RESID 624 (E): H 8.251 8.251 7.929 0.322 RESID 625 (T): N 116.447 116.447 116.735 -0.288 RESID 625 (T): C 173.560 173.560 176.665 -3.105 RESID 625 (T): CA 66.507 66.507 66.344 0.163 RESID 625 (T): CB 68.259 68.259 68.676 -0.417 RESID 625 (T): H 8.202 8.202 8.132 0.070 RESID 626 (M): N 122.740 122.740 121.366 1.374 RESID 626 (M): C 175.444 175.444 178.141 -2.697 RESID 626 (M): CA 59.415 59.415 58.188 1.227 RESID 626 (M): CB 32.915 32.915 32.026 0.889 RESID 626 (M): H 8.495 8.495 7.976 0.519 RESID 627 (K): N 120.543 120.543 119.783 0.760 RESID 627 (K): C 176.080 176.080 178.793 -2.713 RESID 627 (K): CA 59.971 59.971 59.937 0.034 RESID 627 (K): CB 31.955 31.955 32.224 -0.269 RESID 627 (K): H 8.580 8.580 7.807 0.773 RESID 628 (D): N 119.427 119.427 119.567 -0.140 RESID 628 (D): C 175.236 175.236 178.944 -3.708 RESID 628 (D): CA 57.490 57.490 57.362 0.128 RESID 628 (D): CB 40.839 40.839 40.773 0.066 RESID 628 (D): H 7.762 7.762 7.850 -0.088 RESID 629 (Q): N 119.617 119.617 118.789 0.828 RESID 629 (Q): CA 58.891 58.891 58.542 0.349 RESID 629 (Q): CB 27.688 27.688 28.619 -0.931 RESID 629 (Q): H 8.456 8.456 7.950 0.506 RESID 630 (Q): N 119.192 119.192 119.772 -0.580 RESID 630 (Q): C 174.973 174.973 178.666 -3.693 RESID 630 (Q): CA 59.140 59.140 59.447 -0.307 RESID 630 (Q): CB 27.563 27.563 28.399 -0.836 RESID 630 (Q): H 8.548 8.548 8.369 0.179 RESID 631 (K): N 118.024 118.024 119.745 -1.721 RESID 631 (K): C 176.222 176.222 178.934 -2.712 RESID 631 (K): CA 59.409 59.409 59.547 -0.138 RESID 631 (K): CB 31.684 31.684 32.226 -0.542 RESID 631 (K): H 7.722 7.722 8.182 -0.460 RESID 632 (R): N 118.369 118.369 119.798 -1.429 RESID 632 (R): C 176.156 176.156 178.445 -2.289 RESID 632 (R): CA 59.409 59.409 59.254 0.155 RESID 632 (R): CB 29.624 29.624 29.965 -0.341 RESID 632 (R): H 7.773 7.773 7.738 0.035 RESID 633 (E): N 119.542 119.542 119.238 0.304 RESID 633 (E): C 175.883 175.883 179.161 -3.278 RESID 633 (E): CA 59.014 59.014 59.453 -0.439 RESID 633 (E): CB 28.284 28.284 29.656 -1.372 RESID 633 (E): H 8.391 8.391 7.767 0.624 RESID 634 (I): N 119.324 119.324 119.997 -0.673 RESID 634 (I): C 174.437 174.437 178.061 -3.624 RESID 634 (I): CA 63.516 63.516 65.092 -1.576 RESID 634 (I): CB 35.626 35.626 37.691 -2.065 RESID 634 (I): H 8.363 8.363 7.816 0.547 RESID 635 (K): N 119.273 119.273 119.499 -0.226 RESID 635 (K): C 176.397 176.397 178.727 -2.330 RESID 635 (K): CA 59.858 59.858 59.713 0.145 RESID 635 (K): CB 31.484 31.484 32.037 -0.553 RESID 635 (K): H 7.844 7.844 7.767 0.077 RESID 636 (Q): N 119.213 119.213 119.341 -0.128 RESID 636 (Q): C 175.532 175.532 178.343 -2.811 RESID 636 (Q): CA 58.878 58.878 58.939 -0.061 RESID 636 (Q): CB 27.688 27.688 28.632 -0.944 RESID 636 (Q): H 7.894 7.894 7.546 0.348 RESID 637 (L): N 121.234 121.234 120.563 0.671 RESID 637 (L): C 175.937 175.937 179.457 -3.520 RESID 637 (L): CA 58.486 58.486 57.644 0.842 RESID 637 (L): CB 41.412 41.412 42.051 -0.639 RESID 637 (L): H 8.093 8.093 7.755 0.338 RESID 638 (L): N 118.970 118.970 119.382 -0.412 RESID 638 (L): C 176.912 176.912 179.409 -2.497 RESID 638 (L): CA 58.051 58.051 58.284 -0.233 RESID 638 (L): CB 40.846 40.846 41.487 -0.641 RESID 638 (L): H 8.795 8.795 7.709 1.086 RESID 639 (S): N 115.296 115.296 114.243 1.053 RESID 639 (S): C 174.130 174.130 176.677 -2.547 RESID 639 (S): CA 61.609 61.609 61.784 -0.175 RESID 639 (S): CB 62.457 62.457 62.644 -0.187 RESID 639 (S): H 8.145 8.145 7.986 0.159 RESID 640 (E): N 122.437 122.437 122.655 -0.218 RESID 640 (E): C 176.529 176.529 178.869 -2.340 RESID 640 (E): CA 59.157 59.157 59.212 -0.055 RESID 640 (E): CB 28.003 28.003 29.584 -1.581 RESID 640 (E): H 8.123 8.123 7.694 0.429 RESID 641 (L): N 121.845 121.845 120.576 1.269 RESID 641 (L): C 175.718 175.718 178.696 -2.978 RESID 641 (L): CA 58.037 58.037 57.900 0.137 RESID 641 (L): CB 40.591 40.591 42.147 -1.556 RESID 641 (L): H 8.663 8.663 8.140 0.523 RESID 642 (D): N 120.749 120.749 119.547 1.202 RESID 642 (D): C 175.587 175.587 178.721 -3.134 RESID 642 (D): CA 57.772 57.772 58.395 -0.623 RESID 642 (D): CB 40.312 40.312 40.658 -0.346 RESID 642 (D): H 8.527 8.527 7.878 0.649 RESID 643 (E): N 119.649 119.649 118.893 0.756 RESID 643 (E): C 175.619 175.619 178.856 -3.237 RESID 643 (E): CA 58.956 58.956 59.504 -0.548 RESID 643 (E): CB 28.236 28.236 29.344 -1.108 RESID 643 (E): H 8.035 8.035 7.716 0.319 RESID 644 (E): N 118.804 118.804 119.818 -1.014 RESID 644 (E): C 176.102 176.102 178.944 -2.842 RESID 644 (E): CA 58.867 58.867 59.375 -0.508 RESID 644 (E): CB 27.909 27.909 29.600 -1.691 RESID 644 (E): H 8.024 8.024 7.801 0.223 RESID 645 (K): N 118.824 118.824 118.983 -0.159 RESID 645 (K): C 176.848 176.848 179.142 -2.294 RESID 645 (K): CA 60.234 60.234 59.441 0.793 RESID 645 (K): CB 31.593 31.593 32.352 -0.759 RESID 645 (K): H 7.889 7.889 7.757 0.132 RESID 646 (K): N 119.745 119.745 119.929 -0.184 RESID 646 (K): C 176.933 176.933 179.206 -2.273 RESID 646 (K): CA 60.264 60.264 59.451 0.813 RESID 646 (K): CB 31.437 31.437 32.380 -0.943 RESID 646 (K): H 8.042 8.042 7.540 0.502 RESID 647 (I): N 119.713 119.713 119.688 0.025 RESID 647 (I): C 175.433 175.433 177.849 -2.416 RESID 647 (I): CA 64.886 64.886 65.195 -0.309 RESID 647 (I): CB 37.714 37.714 37.640 0.074 RESID 647 (I): H 8.038 8.038 7.716 0.322 RESID 648 (R): N 120.784 120.784 120.129 0.655 RESID 648 (R): C 174.721 174.721 178.836 -4.115 RESID 648 (R): CA 60.218 60.218 59.439 0.779 RESID 648 (R): H 8.121 8.121 7.733 0.388 RESID 649 (L): N 121.582 121.582 120.252 1.330 RESID 649 (L): C 176.573 176.573 178.763 -2.190 RESID 649 (L): CA 58.047 58.047 58.173 -0.126 RESID 649 (L): CB 40.730 40.730 41.960 -1.230 RESID 649 (L): H 8.613 8.613 8.101 0.512 RESID 650 (R): N 119.686 119.686 118.209 1.477 RESID 650 (R): C 175.992 175.992 178.924 -2.932 RESID 650 (R): CA 59.145 59.145 59.207 -0.062 RESID 650 (R): CB 28.829 28.829 30.090 -1.261 RESID 650 (R): H 7.644 7.644 7.604 0.040 RESID 651 (L): N 121.140 121.140 121.040 0.100 RESID 651 (L): C 175.433 175.433 178.390 -2.957 RESID 651 (L): CA 57.772 57.772 57.872 -0.100 RESID 651 (L): CB 41.644 41.644 41.710 -0.066 RESID 651 (L): H 8.175 8.175 7.830 0.345 RESID 652 (Q): N 118.409 118.409 117.783 0.626 RESID 652 (Q): C 175.160 175.160 178.506 -3.346 RESID 652 (Q): CA 59.020 59.020 59.368 -0.348 RESID 652 (Q): CB 28.517 28.517 28.521 -0.004 RESID 652 (Q): H 8.686 8.686 7.811 0.875 RESID 653 (M): N 118.707 118.707 118.860 -0.153 RESID 653 (M): C 175.247 175.247 178.558 -3.311 RESID 653 (M): CA 60.242 60.242 59.025 1.217 RESID 653 (M): CB 31.589 31.589 32.464 -0.875 RESID 653 (M): H 7.883 7.883 7.733 0.150 RESID 654 (E): N 119.578 119.578 120.412 -0.834 RESID 654 (E): C 176.277 176.277 179.190 -2.913 RESID 654 (E): CA 59.145 59.145 59.509 -0.364 RESID 654 (E): CB 28.818 28.818 29.772 -0.954 RESID 654 (E): H 8.080 8.080 7.612 0.468 RESID 655 (V): N 119.714 119.714 120.158 -0.444 RESID 655 (V): C 174.218 174.218 177.927 -3.709 RESID 655 (V): CA 67.083 67.083 66.745 0.338 RESID 655 (V): CB 30.702 30.702 31.502 -0.800 RESID 655 (V): H 8.620 8.620 8.082 0.538 RESID 656 (N): N 119.340 119.340 117.690 1.650 RESID 656 (N): CA 56.151 56.151 56.020 0.131 RESID 656 (N): CB 37.274 37.274 37.550 -0.276 RESID 656 (N): H 8.353 8.353 8.137 0.216 RESID 657 (D): N 121.097 121.097 120.905 0.192 RESID 657 (D): C 176.091 176.091 178.465 -2.374 RESID 657 (D): CA 57.510 57.510 57.561 -0.051 RESID 657 (D): CB 39.460 39.460 40.952 -1.492 RESID 657 (D): H 8.103 8.103 7.493 0.610 RESID 658 (I): N 122.946 122.946 119.883 3.063 RESID 658 (I): C 174.218 174.218 177.945 -3.727 RESID 658 (I): CA 65.171 65.171 64.623 0.548 RESID 658 (I): CB 37.547 37.547 37.773 -0.226 RESID 658 (I): H 8.099 8.099 7.513 0.586 RESID 659 (K): N 118.621 118.621 120.383 -1.762 RESID 659 (K): C 176.255 176.255 178.699 -2.444 RESID 659 (K): CA 60.204 60.204 59.790 0.414 RESID 659 (K): CB 31.486 31.486 32.259 -0.773 RESID 659 (K): H 8.428 8.428 8.234 0.194 RESID 660 (K): N 117.734 117.734 118.766 -1.032 RESID 660 (K): C 175.806 175.806 178.956 -3.150 RESID 660 (K): CA 58.869 58.869 59.434 -0.565 RESID 660 (K): CB 31.618 31.618 32.355 -0.737 RESID 660 (K): H 7.809 7.809 7.719 0.090 RESID 661 (A): N 122.152 122.152 121.383 0.769 RESID 661 (A): C 176.744 176.744 179.342 -2.598 RESID 661 (A): CA 54.060 54.060 54.457 -0.397 RESID 661 (A): CB 17.727 17.727 18.588 -0.861 RESID 661 (A): H 7.758 7.758 7.430 0.328 RESID 662 (L): N 117.559 117.559 119.421 -1.862 RESID 662 (L): C 174.864 174.864 179.332 -4.468 RESID 662 (L): CA 56.138 56.138 57.046 -0.908 RESID 662 (L): CB 41.646 41.646 41.567 0.079 RESID 662 (L): H 7.898 7.898 7.718 0.180 RESID 663 (Q): N 117.521 117.521 115.432 2.089 RESID 663 (Q): C 173.002 173.002 175.815 -2.813 RESID 663 (Q): CA 56.399 56.399 56.362 0.037 RESID 663 (Q): CB 28.458 28.458 29.236 -0.778 RESID 663 (Q): H 7.711 7.711 7.719 -0.008 RESID 664 (S): N 115.466 115.466 114.869 0.597 RESID 664 (S): C 170.285 170.285 173.872 -3.587 RESID 664 (S): CA 58.598 58.598 58.001 0.597 RESID 664 (S): CB 63.777 63.777 64.107 -0.330 RESID 664 (S): H 7.891 7.891 7.563 0.328 N HA C CA CB H RESID 594 (E): 3.138 ----- -2.009 0.250 -1.454 0.523 RESID 595 (G): 0.450 ----- -4.285 -0.497 ----- -0.149 RESID 596 (K): 1.018 ----- -4.378 -4.898 0.516 -0.225 RESID 597 (P): ----- ----- -2.369 -0.664 0.613 ----- RESID 598 (K): 3.821 ----- -2.456 0.838 0.412 0.694 RESID 599 (M): 0.976 ----- -3.787 -0.863 -0.833 -0.461 RESID 600 (E): 3.890 ----- -3.336 -0.220 -1.299 0.674 RESID 601 (P): ----- ----- -2.115 0.067 -0.776 ----- RESID 602 (A): -1.561 ----- -1.501 1.488 -2.492 0.017 RESID 603 (A): 1.152 ----- -2.774 0.667 -0.612 0.071 RESID 604 (S): -1.854 ----- -3.195 0.223 0.814 -0.438 RESID 605 (S): 2.038 ----- -3.479 -1.547 0.343 -0.520 RESID 606 (Q): 1.838 ----- -3.473 -0.759 -0.453 -0.232 RESID 607 (A): -0.242 ----- -2.650 -0.054 -0.686 0.051 RESID 608 (A): -0.469 ----- -2.419 -0.721 -0.346 0.239 RESID 609 (V): 1.841 ----- -3.319 0.832 0.328 -0.001 RESID 610 (E): -0.961 ----- -2.787 -0.782 -1.183 0.111 RESID 611 (E): 1.573 ----- -3.140 -0.114 -1.237 0.100 RESID 612 (L): -0.320 ----- -3.431 -0.155 -0.133 0.276 RESID 613 (R): 0.941 ----- -2.419 0.520 -0.486 0.495 RESID 614 (T): 1.216 ----- -3.525 -0.332 -0.303 0.469 RESID 615 (Q): 0.588 ----- -2.486 0.434 -0.067 0.408 RESID 616 (V): -0.027 ----- -4.031 0.621 -0.484 0.861 RESID 617 (R): 0.913 ----- -1.978 0.239 -0.665 0.337 RESID 618 (E): -0.255 ----- -2.747 0.503 -0.546 0.634 RESID 619 (L): -0.404 ----- -3.640 -0.592 -0.608 0.475 RESID 620 (R): -0.910 ----- -3.446 0.153 -1.262 0.566 RESID 621 (S): -0.631 ----- -2.480 -0.342 -0.450 0.123 RESID 622 (I): 0.101 ----- -2.389 -0.012 -0.067 0.693 RESID 623 (I): 1.761 ----- -3.771 -0.435 -0.148 0.605 RESID 624 (E): -0.228 ----- -2.797 -0.590 -1.151 0.322 RESID 625 (T): -0.288 ----- -3.105 0.163 -0.417 0.070 RESID 626 (M): 1.374 ----- -2.697 1.227 0.889 0.519 RESID 627 (K): 0.760 ----- -2.713 0.034 -0.269 0.773 RESID 628 (D): -0.140 ----- -3.708 0.128 0.066 -0.088 RESID 629 (Q): 0.828 ----- ----- 0.349 -0.931 0.506 RESID 630 (Q): -0.580 ----- -3.693 -0.307 -0.836 0.179 RESID 631 (K): -1.721 ----- -2.712 -0.138 -0.542 -0.460 RESID 632 (R): -1.429 ----- -2.289 0.155 -0.341 0.035 RESID 633 (E): 0.304 ----- -3.278 -0.439 -1.372 0.624 RESID 634 (I): -0.673 ----- -3.624 -1.576 -2.065 0.547 RESID 635 (K): -0.226 ----- -2.330 0.145 -0.553 0.077 RESID 636 (Q): -0.128 ----- -2.811 -0.061 -0.944 0.348 RESID 637 (L): 0.671 ----- -3.520 0.842 -0.639 0.338 RESID 638 (L): -0.412 ----- -2.497 -0.233 -0.641 1.086 RESID 639 (S): 1.053 ----- -2.547 -0.175 -0.187 0.159 RESID 640 (E): -0.218 ----- -2.340 -0.055 -1.581 0.429 RESID 641 (L): 1.269 ----- -2.978 0.137 -1.556 0.523 RESID 642 (D): 1.202 ----- -3.134 -0.623 -0.346 0.649 RESID 643 (E): 0.756 ----- -3.237 -0.548 -1.108 0.319 RESID 644 (E): -1.014 ----- -2.842 -0.508 -1.691 0.223 RESID 645 (K): -0.159 ----- -2.294 0.793 -0.759 0.132 RESID 646 (K): -0.184 ----- -2.273 0.813 -0.943 0.502 RESID 647 (I): 0.025 ----- -2.416 -0.309 0.074 0.322 RESID 648 (R): 0.655 ----- -4.115 0.779 ----- 0.388 RESID 649 (L): 1.330 ----- -2.190 -0.126 -1.230 0.512 RESID 650 (R): 1.477 ----- -2.932 -0.062 -1.261 0.040 RESID 651 (L): 0.100 ----- -2.957 -0.100 -0.066 0.345 RESID 652 (Q): 0.626 ----- -3.346 -0.348 -0.004 0.875 RESID 653 (M): -0.153 ----- -3.311 1.217 -0.875 0.150 RESID 654 (E): -0.834 ----- -2.913 -0.364 -0.954 0.468 RESID 655 (V): -0.444 ----- -3.709 0.338 -0.800 0.538 RESID 656 (N): 1.650 ----- ----- 0.131 -0.276 0.216 RESID 657 (D): 0.192 ----- -2.374 -0.051 -1.492 0.610 RESID 658 (I): 3.063 ----- -3.727 0.548 -0.226 0.586 RESID 659 (K): -1.762 ----- -2.444 0.414 -0.773 0.194 RESID 660 (K): -1.032 ----- -3.150 -0.565 -0.737 0.090 RESID 661 (A): 0.769 ----- -2.598 -0.397 -0.861 0.328 RESID 662 (L): -1.862 ----- -4.468 -0.908 0.079 0.180 RESID 663 (Q): 2.089 ----- -2.813 0.037 -0.778 -0.008 RESID 664 (S): 0.597 ----- -3.587 0.597 -0.330 0.328 DATA CS_STAT_INFO N RMS: 1.328 ppm Count: 70 Average Difference: -0.417 +/- 1.270 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.043 ppm Count: 70 Average Difference: 2.977 +/- 0.637 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 72 Average Difference: 0.086 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 70 Average Difference: 0.597 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 70 Average Difference: -0.293 +/- 0.327 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 121.908 0.877 RESID 593 (M): C 172.571 172.571 175.090 -2.519 RESID 593 (M): CA 55.315 55.315 55.261 0.054 RESID 593 (M): CB 32.362 32.362 34.556 -2.194 RESID 593 (M): H 8.561 8.561 8.151 0.410 RESID 594 (E): N 122.917 122.917 125.741 -2.824 RESID 594 (E): C 173.462 173.462 177.080 -3.618 RESID 594 (E): CA 56.350 56.350 57.564 -1.214 RESID 594 (E): CB 29.674 29.674 29.827 -0.153 RESID 594 (E): H 8.539 8.539 8.785 -0.246 RESID 595 (G): N 109.978 109.978 112.968 -2.990 RESID 595 (G): C 170.285 170.285 174.315 -4.030 RESID 595 (G): CA 44.822 44.822 44.712 0.110 RESID 595 (G): H 8.387 8.387 8.766 -0.379 RESID 596 (K): N 121.849 121.849 122.772 -0.923 RESID 596 (K): C 171.403 171.403 174.731 -3.328 RESID 596 (K): CA 53.942 53.942 54.335 -0.393 RESID 596 (K): CB 31.959 31.959 33.517 -1.558 RESID 596 (K): H 8.137 8.137 7.735 0.402 RESID 597 (P): C 173.560 173.560 176.095 -2.535 RESID 597 (P): CA 62.855 62.855 62.607 0.248 RESID 597 (P): CB 32.387 32.387 32.511 -0.124 RESID 598 (K): N 121.659 121.659 120.257 1.402 RESID 598 (K): C 173.209 173.209 175.424 -2.215 RESID 598 (K): CA 56.286 56.286 56.394 -0.108 RESID 598 (K): CB 32.387 32.387 34.892 -2.506 RESID 598 (K): H 8.382 8.382 8.258 0.124 RESID 599 (M): N 121.884 121.884 123.301 -1.417 RESID 599 (M): C 172.476 172.476 175.287 -2.811 RESID 599 (M): CA 55.038 55.038 55.461 -0.423 RESID 599 (M): CB 32.708 32.708 34.495 -1.787 RESID 599 (M): H 8.321 8.321 8.598 -0.277 RESID 600 (E): N 124.028 124.028 122.350 1.678 RESID 600 (E): C 171.293 171.293 174.997 -3.704 RESID 600 (E): CA 53.952 53.952 56.752 -2.800 RESID 600 (E): CB 28.933 28.933 30.107 -1.174 RESID 600 (E): H 8.456 8.456 9.049 -0.593 RESID 601 (P): C 173.683 173.683 175.174 -1.491 RESID 601 (P): CA 63.104 63.104 62.422 0.681 RESID 601 (P): CB 31.571 31.571 32.937 -1.366 RESID 602 (A): N 123.810 123.810 122.893 0.917 RESID 602 (A): C 174.973 174.973 176.237 -1.264 RESID 602 (A): CA 52.579 52.579 51.302 1.277 RESID 602 (A): CB 18.396 18.396 19.579 -1.183 RESID 602 (A): H 8.446 8.446 8.446 0.000 RESID 603 (A): N 123.060 123.060 126.341 -3.281 RESID 603 (A): C 174.957 174.957 177.266 -2.309 RESID 603 (A): CA 52.831 52.831 51.640 1.191 RESID 603 (A): CB 18.511 18.511 19.904 -1.393 RESID 603 (A): H 8.331 8.331 8.188 0.143 RESID 604 (S): N 113.944 113.944 115.907 -1.963 RESID 604 (S): C 172.290 172.290 176.819 -4.529 RESID 604 (S): CA 58.565 58.565 61.151 -2.586 RESID 604 (S): CB 63.553 63.553 63.186 0.367 RESID 604 (S): H 8.191 8.191 8.641 -0.450 RESID 605 (S): N 118.421 118.421 116.247 2.174 RESID 605 (S): C 172.251 172.251 176.733 -4.482 RESID 605 (S): CA 59.674 59.674 60.614 -0.940 RESID 605 (S): CB 63.467 63.467 62.985 0.482 RESID 605 (S): H 8.442 8.442 8.398 0.044 RESID 606 (Q): N 121.762 121.762 120.014 1.748 RESID 606 (Q): C 174.393 174.393 178.355 -3.962 RESID 606 (Q): CA 57.781 57.781 58.779 -0.998 RESID 606 (Q): CB 27.901 27.901 28.368 -0.467 RESID 606 (Q): H 8.361 8.361 8.430 -0.069 RESID 607 (A): N 122.525 122.525 121.915 0.610 RESID 607 (A): C 176.737 176.737 179.488 -2.751 RESID 607 (A): CA 54.398 54.398 54.920 -0.522 RESID 607 (A): CB 17.591 17.591 18.166 -0.575 RESID 607 (A): H 8.189 8.189 7.792 0.397 RESID 608 (A): N 121.011 121.011 120.829 0.182 RESID 608 (A): C 177.306 177.306 179.394 -2.088 RESID 608 (A): CA 54.499 54.499 54.998 -0.499 RESID 608 (A): CB 18.152 18.152 18.428 -0.276 RESID 608 (A): H 8.054 8.054 7.747 0.307 RESID 609 (V): N 117.809 117.809 118.041 -0.232 RESID 609 (V): C 174.481 174.481 178.319 -3.838 RESID 609 (V): CA 66.272 66.272 65.444 0.828 RESID 609 (V): CB 30.991 30.991 30.597 0.394 RESID 609 (V): H 7.884 7.884 7.558 0.326 RESID 610 (E): N 119.578 119.578 119.628 -0.050 RESID 610 (E): C 176.189 176.189 179.233 -3.044 RESID 610 (E): CA 58.981 58.981 59.678 -0.697 RESID 610 (E): CB 28.249 28.249 29.113 -0.863 RESID 610 (E): H 8.050 8.050 7.643 0.407 RESID 611 (E): N 119.896 119.896 120.561 -0.665 RESID 611 (E): C 176.102 176.102 179.160 -3.058 RESID 611 (E): CA 59.065 59.065 59.194 -0.129 RESID 611 (E): CB 28.407 28.407 29.752 -1.345 RESID 611 (E): H 8.084 8.084 7.610 0.474 RESID 612 (L): N 120.255 120.255 120.072 0.183 RESID 612 (L): C 175.499 175.499 179.179 -3.680 RESID 612 (L): CA 57.766 57.766 58.045 -0.280 RESID 612 (L): CB 41.673 41.673 41.799 -0.126 RESID 612 (L): H 7.890 7.890 7.859 0.031 RESID 613 (R): N 119.566 119.566 119.070 0.496 RESID 613 (R): C 176.375 176.375 178.396 -2.021 RESID 613 (R): CA 60.238 60.238 60.273 -0.035 RESID 613 (R): CB 29.383 29.383 30.233 -0.850 RESID 613 (R): H 8.664 8.664 7.851 0.813 RESID 614 (T): N 116.563 116.563 115.875 0.688 RESID 614 (T): C 173.276 173.276 176.772 -3.496 RESID 614 (T): CA 66.523 66.523 66.800 -0.277 RESID 614 (T): CB 68.157 68.157 68.216 -0.060 RESID 614 (T): H 8.094 8.094 7.693 0.401 RESID 615 (Q): N 121.133 121.133 121.593 -0.460 RESID 615 (Q): C 176.025 176.025 178.400 -2.375 RESID 615 (Q): CA 59.149 59.149 58.934 0.215 RESID 615 (Q): CB 28.249 28.249 28.762 -0.513 RESID 615 (Q): H 8.130 8.130 7.623 0.507 RESID 616 (V): N 119.974 119.974 120.571 -0.597 RESID 616 (V): C 174.130 174.130 178.055 -3.925 RESID 616 (V): CA 67.172 67.172 66.619 0.553 RESID 616 (V): CB 30.864 30.864 31.540 -0.676 RESID 616 (V): H 8.663 8.663 8.221 0.442 RESID 617 (R): N 120.178 120.178 119.338 0.840 RESID 617 (R): C 176.463 176.463 178.689 -2.226 RESID 617 (R): CA 59.903 59.903 59.926 -0.023 RESID 617 (R): CB 29.226 29.226 30.012 -0.786 RESID 617 (R): H 7.942 7.942 8.368 -0.426 RESID 618 (E): N 120.055 120.055 119.637 0.418 RESID 618 (E): C 176.091 176.091 178.977 -2.886 RESID 618 (E): CA 59.107 59.107 59.356 -0.249 RESID 618 (E): CB 28.470 28.470 29.637 -1.167 RESID 618 (E): H 8.206 8.206 7.912 0.294 RESID 619 (L): N 119.596 119.596 120.097 -0.501 RESID 619 (L): C 175.412 175.412 178.798 -3.386 RESID 619 (L): CA 57.792 57.792 58.099 -0.307 RESID 619 (L): CB 41.028 41.028 41.814 -0.786 RESID 619 (L): H 8.339 8.339 7.794 0.545 RESID 620 (R): N 118.253 118.253 119.619 -1.366 RESID 620 (R): C 175.160 175.160 178.544 -3.384 RESID 620 (R): CA 59.949 59.949 59.966 -0.017 RESID 620 (R): CB 29.042 29.042 30.190 -1.148 RESID 620 (R): H 8.405 8.405 8.013 0.392 RESID 621 (S): N 114.318 114.318 115.202 -0.884 RESID 621 (S): C 174.152 174.152 176.648 -2.496 RESID 621 (S): CA 61.594 61.594 61.432 0.162 RESID 621 (S): CB 62.577 62.577 63.152 -0.575 RESID 621 (S): H 7.862 7.862 7.789 0.073 RESID 622 (I): N 123.691 123.691 123.828 -0.137 RESID 622 (I): C 175.893 175.893 178.432 -2.539 RESID 622 (I): CA 65.332 65.332 65.291 0.041 RESID 622 (I): CB 37.774 37.774 38.122 -0.348 RESID 622 (I): H 8.331 8.331 7.627 0.704 RESID 623 (I): N 121.094 121.094 120.789 0.305 RESID 623 (I): C 174.404 174.404 178.166 -3.762 RESID 623 (I): CA 65.140 65.140 66.023 -0.883 RESID 623 (I): CB 37.267 37.267 37.604 -0.337 RESID 623 (I): H 8.351 8.351 7.951 0.400 RESID 624 (E): N 119.352 119.352 119.470 -0.118 RESID 624 (E): C 176.485 176.485 179.067 -2.582 RESID 624 (E): CA 59.415 59.415 60.497 -1.082 RESID 624 (E): CB 28.203 28.203 29.642 -1.439 RESID 624 (E): H 8.251 8.251 7.931 0.320 RESID 625 (T): N 116.447 116.447 114.440 2.007 RESID 625 (T): C 173.560 173.560 176.873 -3.313 RESID 625 (T): CA 66.507 66.507 65.712 0.795 RESID 625 (T): CB 68.259 68.259 68.722 -0.462 RESID 625 (T): H 8.202 8.202 7.859 0.343 RESID 626 (M): N 122.740 122.740 121.083 1.657 RESID 626 (M): C 175.444 175.444 178.186 -2.742 RESID 626 (M): CA 59.415 59.415 59.394 0.021 RESID 626 (M): CB 32.915 32.915 32.346 0.569 RESID 626 (M): H 8.495 8.495 8.348 0.147 RESID 627 (K): N 120.543 120.543 120.499 0.044 RESID 627 (K): C 176.080 176.080 179.265 -3.185 RESID 627 (K): CA 59.971 59.971 59.457 0.514 RESID 627 (K): CB 31.955 31.955 31.968 -0.013 RESID 627 (K): H 8.580 8.580 8.233 0.347 RESID 628 (D): N 119.427 119.427 119.329 0.098 RESID 628 (D): C 175.236 175.236 178.838 -3.602 RESID 628 (D): CA 57.490 57.490 57.107 0.383 RESID 628 (D): CB 40.839 40.839 40.638 0.201 RESID 628 (D): H 7.762 7.762 7.762 0.000 RESID 629 (Q): N 119.617 119.617 120.011 -0.394 RESID 629 (Q): CA 58.891 58.891 58.750 0.141 RESID 629 (Q): CB 27.688 27.688 28.443 -0.755 RESID 629 (Q): H 8.456 8.456 7.898 0.558 RESID 630 (Q): N 119.192 119.192 118.955 0.237 RESID 630 (Q): C 174.973 174.973 178.719 -3.746 RESID 630 (Q): CA 59.140 59.140 59.358 -0.218 RESID 630 (Q): CB 27.563 27.563 28.588 -1.025 RESID 630 (Q): H 8.548 8.548 8.076 0.472 RESID 631 (K): N 118.024 118.024 119.888 -1.864 RESID 631 (K): C 176.222 176.222 179.263 -3.041 RESID 631 (K): CA 59.409 59.409 58.877 0.532 RESID 631 (K): CB 31.684 31.684 32.075 -0.391 RESID 631 (K): H 7.722 7.722 7.987 -0.265 RESID 632 (R): N 118.369 118.369 120.029 -1.660 RESID 632 (R): C 176.156 176.156 178.797 -2.641 RESID 632 (R): CA 59.409 59.409 59.505 -0.096 RESID 632 (R): CB 29.624 29.624 30.116 -0.492 RESID 632 (R): H 7.773 7.773 7.966 -0.193 RESID 633 (E): N 119.542 119.542 119.408 0.134 RESID 633 (E): C 175.883 175.883 179.226 -3.343 RESID 633 (E): CA 59.014 59.014 59.402 -0.388 RESID 633 (E): CB 28.284 28.284 29.497 -1.213 RESID 633 (E): H 8.391 8.391 7.682 0.709 RESID 634 (I): N 119.324 119.324 120.808 -1.484 RESID 634 (I): C 174.437 174.437 178.048 -3.611 RESID 634 (I): CA 63.516 63.516 65.399 -1.883 RESID 634 (I): CB 35.626 35.626 37.691 -2.065 RESID 634 (I): H 8.363 8.363 8.287 0.076 RESID 635 (K): N 119.273 119.273 119.337 -0.064 RESID 635 (K): C 176.397 176.397 179.105 -2.708 RESID 635 (K): CA 59.858 59.858 59.079 0.779 RESID 635 (K): CB 31.484 31.484 31.652 -0.168 RESID 635 (K): H 7.844 7.844 8.023 -0.179 RESID 636 (Q): N 119.213 119.213 120.163 -0.950 RESID 636 (Q): C 175.532 175.532 178.598 -3.066 RESID 636 (Q): CA 58.878 58.878 59.135 -0.257 RESID 636 (Q): CB 27.688 27.688 28.586 -0.898 RESID 636 (Q): H 7.894 7.894 7.819 0.075 RESID 637 (L): N 121.234 121.234 120.781 0.453 RESID 637 (L): C 175.937 175.937 179.206 -3.269 RESID 637 (L): CA 58.486 58.486 57.813 0.673 RESID 637 (L): CB 41.412 41.412 42.015 -0.603 RESID 637 (L): H 8.093 8.093 7.826 0.267 RESID 638 (L): N 118.970 118.970 119.249 -0.279 RESID 638 (L): C 176.912 176.912 178.826 -1.914 RESID 638 (L): CA 58.051 58.051 58.825 -0.774 RESID 638 (L): CB 40.846 40.846 41.780 -0.934 RESID 638 (L): H 8.795 8.795 8.029 0.766 RESID 639 (S): N 115.296 115.296 114.930 0.366 RESID 639 (S): C 174.130 174.130 176.982 -2.852 RESID 639 (S): CA 61.609 61.609 61.540 0.069 RESID 639 (S): CB 62.457 62.457 62.685 -0.228 RESID 639 (S): H 8.145 8.145 8.123 0.022 RESID 640 (E): N 122.437 122.437 123.009 -0.572 RESID 640 (E): C 176.529 176.529 178.908 -2.379 RESID 640 (E): CA 59.157 59.157 59.137 0.020 RESID 640 (E): CB 28.003 28.003 29.483 -1.480 RESID 640 (E): H 8.123 8.123 7.829 0.294 RESID 641 (L): N 121.845 121.845 120.287 1.558 RESID 641 (L): C 175.718 175.718 178.771 -3.053 RESID 641 (L): CA 58.037 58.037 57.893 0.144 RESID 641 (L): CB 40.591 40.591 41.983 -1.392 RESID 641 (L): H 8.663 8.663 8.148 0.515 RESID 642 (D): N 120.749 120.749 119.275 1.474 RESID 642 (D): C 175.587 175.587 178.530 -2.943 RESID 642 (D): CA 57.772 57.772 58.482 -0.710 RESID 642 (D): CB 40.312 40.312 40.653 -0.341 RESID 642 (D): H 8.527 8.527 8.194 0.333 RESID 643 (E): N 119.649 119.649 119.896 -0.247 RESID 643 (E): C 175.619 175.619 178.727 -3.108 RESID 643 (E): CA 58.956 58.956 59.555 -0.599 RESID 643 (E): CB 28.236 28.236 29.650 -1.414 RESID 643 (E): H 8.035 8.035 7.912 0.123 RESID 644 (E): N 118.804 118.804 118.915 -0.111 RESID 644 (E): C 176.102 176.102 179.040 -2.938 RESID 644 (E): CA 58.867 58.867 59.479 -0.612 RESID 644 (E): CB 27.909 27.909 29.551 -1.642 RESID 644 (E): H 8.024 8.024 7.718 0.306 RESID 645 (K): N 118.824 118.824 119.559 -0.735 RESID 645 (K): C 176.848 176.848 179.148 -2.300 RESID 645 (K): CA 60.234 60.234 59.544 0.690 RESID 645 (K): CB 31.593 31.593 32.242 -0.649 RESID 645 (K): H 7.889 7.889 7.694 0.195 RESID 646 (K): N 119.745 119.745 119.594 0.151 RESID 646 (K): C 176.933 176.933 179.311 -2.378 RESID 646 (K): CA 60.264 60.264 58.862 1.402 RESID 646 (K): CB 31.437 31.437 32.182 -0.745 RESID 646 (K): H 8.042 8.042 7.536 0.506 RESID 647 (I): N 119.713 119.713 119.056 0.657 RESID 647 (I): C 175.433 175.433 177.758 -2.325 RESID 647 (I): CA 64.886 64.886 65.448 -0.562 RESID 647 (I): CB 37.714 37.714 37.766 -0.052 RESID 647 (I): H 8.038 8.038 7.637 0.401 RESID 648 (R): N 120.784 120.784 120.296 0.488 RESID 648 (R): C 174.721 174.721 178.781 -4.060 RESID 648 (R): CA 60.218 60.218 59.668 0.550 RESID 648 (R): H 8.121 8.121 8.048 0.073 RESID 649 (L): N 121.582 121.582 119.577 2.005 RESID 649 (L): C 176.573 176.573 178.806 -2.233 RESID 649 (L): CA 58.047 58.047 57.921 0.126 RESID 649 (L): CB 40.730 40.730 41.940 -1.210 RESID 649 (L): H 8.613 8.613 8.287 0.326 RESID 650 (R): N 119.686 119.686 118.524 1.162 RESID 650 (R): C 175.992 175.992 178.926 -2.934 RESID 650 (R): CA 59.145 59.145 59.450 -0.305 RESID 650 (R): CB 28.829 28.829 29.943 -1.114 RESID 650 (R): H 7.644 7.644 7.573 0.071 RESID 651 (L): N 121.140 121.140 121.196 -0.056 RESID 651 (L): C 175.433 175.433 178.745 -3.312 RESID 651 (L): CA 57.772 57.772 58.001 -0.229 RESID 651 (L): CB 41.644 41.644 41.964 -0.320 RESID 651 (L): H 8.175 8.175 7.950 0.225 RESID 652 (Q): N 118.409 118.409 118.868 -0.459 RESID 652 (Q): C 175.160 175.160 178.648 -3.488 RESID 652 (Q): CA 59.020 59.020 59.140 -0.120 RESID 652 (Q): CB 28.517 28.517 28.692 -0.175 RESID 652 (Q): H 8.686 8.686 7.728 0.958 RESID 653 (M): N 118.707 118.707 117.885 0.822 RESID 653 (M): C 175.247 175.247 178.832 -3.585 RESID 653 (M): CA 60.242 60.242 59.033 1.209 RESID 653 (M): CB 31.589 31.589 32.175 -0.586 RESID 653 (M): H 7.883 7.883 7.926 -0.043 RESID 654 (E): N 119.578 119.578 120.151 -0.573 RESID 654 (E): C 176.277 176.277 179.075 -2.798 RESID 654 (E): CA 59.145 59.145 59.500 -0.355 RESID 654 (E): CB 28.818 28.818 29.596 -0.778 RESID 654 (E): H 8.080 8.080 7.893 0.187 RESID 655 (V): N 119.714 119.714 119.481 0.233 RESID 655 (V): C 174.218 174.218 177.989 -3.771 RESID 655 (V): CA 67.083 67.083 66.383 0.700 RESID 655 (V): CB 30.702 30.702 31.323 -0.621 RESID 655 (V): H 8.620 8.620 7.814 0.806 RESID 656 (N): N 119.340 119.340 117.988 1.352 RESID 656 (N): CA 56.151 56.151 56.605 -0.454 RESID 656 (N): CB 37.274 37.274 38.454 -1.180 RESID 656 (N): H 8.353 8.353 7.995 0.358 RESID 657 (D): N 121.097 121.097 120.571 0.526 RESID 657 (D): C 176.091 176.091 178.418 -2.327 RESID 657 (D): CA 57.510 57.510 57.117 0.393 RESID 657 (D): CB 39.460 39.460 40.984 -1.524 RESID 657 (D): H 8.103 8.103 7.790 0.313 RESID 658 (I): N 122.946 122.946 120.122 2.824 RESID 658 (I): C 174.218 174.218 177.410 -3.192 RESID 658 (I): CA 65.171 65.171 64.166 1.005 RESID 658 (I): CB 37.547 37.547 38.127 -0.580 RESID 658 (I): H 8.099 8.099 7.751 0.348 RESID 659 (K): N 118.621 118.621 120.126 -1.505 RESID 659 (K): C 176.255 176.255 178.728 -2.473 RESID 659 (K): CA 60.204 60.204 59.774 0.430 RESID 659 (K): CB 31.486 31.486 32.189 -0.703 RESID 659 (K): H 8.428 8.428 8.107 0.321 RESID 660 (K): N 117.734 117.734 119.677 -1.943 RESID 660 (K): C 175.806 175.806 179.027 -3.221 RESID 660 (K): CA 58.869 58.869 59.654 -0.785 RESID 660 (K): CB 31.618 31.618 32.355 -0.737 RESID 660 (K): H 7.809 7.809 7.705 0.104 RESID 661 (A): N 122.152 122.152 121.547 0.605 RESID 661 (A): C 176.744 176.744 179.497 -2.753 RESID 661 (A): CA 54.060 54.060 54.772 -0.712 RESID 661 (A): CB 17.727 17.727 18.339 -0.612 RESID 661 (A): H 7.758 7.758 7.570 0.188 RESID 662 (L): N 117.559 117.559 119.273 -1.714 RESID 662 (L): C 174.864 174.864 178.712 -3.848 RESID 662 (L): CA 56.138 56.138 57.825 -1.687 RESID 662 (L): CB 41.646 41.646 42.164 -0.518 RESID 662 (L): H 7.898 7.898 7.824 0.074 RESID 663 (Q): N 117.521 117.521 117.397 0.124 RESID 663 (Q): C 173.002 173.002 177.660 -4.658 RESID 663 (Q): CA 56.399 56.399 57.395 -0.996 RESID 663 (Q): CB 28.458 28.458 28.859 -0.401 RESID 663 (Q): H 7.711 7.711 7.860 -0.149 RESID 664 (S): N 115.466 115.466 115.091 0.375 RESID 664 (S): C 170.285 170.285 174.637 -4.352 RESID 664 (S): CA 58.598 58.598 60.809 -2.211 RESID 664 (S): CB 63.777 63.777 63.788 -0.011 RESID 664 (S): H 7.891 7.891 7.826 0.065 N HA C CA CB H RESID 594 (E): -2.824 ----- -3.618 -1.214 -0.153 -0.246 RESID 595 (G): -2.990 ----- -4.030 0.110 ----- -0.379 RESID 596 (K): -0.923 ----- -3.328 -0.393 -1.558 0.402 RESID 597 (P): ----- ----- -2.535 0.248 -0.124 ----- RESID 598 (K): 1.402 ----- -2.215 -0.108 -2.506 0.124 RESID 599 (M): -1.417 ----- -2.811 -0.423 -1.787 -0.277 RESID 600 (E): 1.678 ----- -3.704 -2.800 -1.174 -0.593 RESID 601 (P): ----- ----- -1.491 0.681 -1.366 ----- RESID 602 (A): 0.917 ----- -1.264 1.277 -1.183 0.000 RESID 603 (A): -3.281 ----- -2.309 1.191 -1.393 0.143 RESID 604 (S): -1.963 ----- -4.529 -2.586 0.367 -0.450 RESID 605 (S): 2.174 ----- -4.482 -0.940 0.482 0.044 RESID 606 (Q): 1.748 ----- -3.962 -0.998 -0.467 -0.069 RESID 607 (A): 0.610 ----- -2.751 -0.522 -0.575 0.397 RESID 608 (A): 0.182 ----- -2.088 -0.499 -0.276 0.307 RESID 609 (V): -0.232 ----- -3.838 0.828 0.394 0.326 RESID 610 (E): -0.050 ----- -3.044 -0.697 -0.863 0.407 RESID 611 (E): -0.665 ----- -3.058 -0.129 -1.345 0.474 RESID 612 (L): 0.183 ----- -3.680 -0.280 -0.126 0.031 RESID 613 (R): 0.496 ----- -2.021 -0.035 -0.850 0.813 RESID 614 (T): 0.688 ----- -3.496 -0.277 -0.060 0.401 RESID 615 (Q): -0.460 ----- -2.375 0.215 -0.513 0.507 RESID 616 (V): -0.597 ----- -3.925 0.553 -0.676 0.442 RESID 617 (R): 0.840 ----- -2.226 -0.023 -0.786 -0.426 RESID 618 (E): 0.418 ----- -2.886 -0.249 -1.167 0.294 RESID 619 (L): -0.501 ----- -3.386 -0.307 -0.786 0.545 RESID 620 (R): -1.366 ----- -3.384 -0.017 -1.148 0.392 RESID 621 (S): -0.884 ----- -2.496 0.162 -0.575 0.073 RESID 622 (I): -0.137 ----- -2.539 0.041 -0.348 0.704 RESID 623 (I): 0.305 ----- -3.762 -0.883 -0.337 0.400 RESID 624 (E): -0.118 ----- -2.582 -1.082 -1.439 0.320 RESID 625 (T): 2.007 ----- -3.313 0.795 -0.462 0.343 RESID 626 (M): 1.657 ----- -2.742 0.021 0.569 0.147 RESID 627 (K): 0.044 ----- -3.185 0.514 -0.013 0.347 RESID 628 (D): 0.098 ----- -3.602 0.383 0.201 0.000 RESID 629 (Q): -0.394 ----- ----- 0.141 -0.755 0.558 RESID 630 (Q): 0.237 ----- -3.746 -0.218 -1.025 0.472 RESID 631 (K): -1.864 ----- -3.041 0.532 -0.391 -0.265 RESID 632 (R): -1.660 ----- -2.641 -0.096 -0.492 -0.193 RESID 633 (E): 0.134 ----- -3.343 -0.388 -1.213 0.709 RESID 634 (I): -1.484 ----- -3.611 -1.883 -2.065 0.076 RESID 635 (K): -0.064 ----- -2.708 0.779 -0.168 -0.179 RESID 636 (Q): -0.950 ----- -3.066 -0.257 -0.898 0.075 RESID 637 (L): 0.453 ----- -3.269 0.673 -0.603 0.267 RESID 638 (L): -0.279 ----- -1.914 -0.774 -0.934 0.766 RESID 639 (S): 0.366 ----- -2.852 0.069 -0.228 0.022 RESID 640 (E): -0.572 ----- -2.379 0.020 -1.480 0.294 RESID 641 (L): 1.558 ----- -3.053 0.144 -1.392 0.515 RESID 642 (D): 1.474 ----- -2.943 -0.710 -0.341 0.333 RESID 643 (E): -0.247 ----- -3.108 -0.599 -1.414 0.123 RESID 644 (E): -0.111 ----- -2.938 -0.612 -1.642 0.306 RESID 645 (K): -0.735 ----- -2.300 0.690 -0.649 0.195 RESID 646 (K): 0.151 ----- -2.378 1.402 -0.745 0.506 RESID 647 (I): 0.657 ----- -2.325 -0.562 -0.052 0.401 RESID 648 (R): 0.488 ----- -4.060 0.550 ----- 0.073 RESID 649 (L): 2.005 ----- -2.233 0.126 -1.210 0.326 RESID 650 (R): 1.162 ----- -2.934 -0.305 -1.114 0.071 RESID 651 (L): -0.056 ----- -3.312 -0.229 -0.320 0.225 RESID 652 (Q): -0.459 ----- -3.488 -0.120 -0.175 0.958 RESID 653 (M): 0.822 ----- -3.585 1.209 -0.586 -0.043 RESID 654 (E): -0.573 ----- -2.798 -0.355 -0.778 0.187 RESID 655 (V): 0.233 ----- -3.771 0.700 -0.621 0.806 RESID 656 (N): 1.352 ----- ----- -0.454 -1.180 0.358 RESID 657 (D): 0.526 ----- -2.327 0.393 -1.524 0.313 RESID 658 (I): 2.824 ----- -3.192 1.005 -0.580 0.348 RESID 659 (K): -1.505 ----- -2.473 0.430 -0.703 0.321 RESID 660 (K): -1.943 ----- -3.221 -0.785 -0.737 0.104 RESID 661 (A): 0.605 ----- -2.753 -0.712 -0.612 0.188 RESID 662 (L): -1.714 ----- -3.848 -1.687 -0.518 0.074 RESID 663 (Q): 0.124 ----- -4.658 -0.996 -0.401 -0.149 RESID 664 (S): 0.375 ----- -4.352 -2.211 -0.011 0.065 DATA CS_STAT_INFO N RMS: 1.218 ppm Count: 70 Average Difference: 0.016 +/- 1.227 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.135 ppm Count: 70 Average Difference: 3.054 +/- 0.711 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 72 Average Difference: 0.173 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 70 Average Difference: 0.740 +/- 0.627 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 70 Average Difference: -0.222 +/- 0.311 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 121.968 0.817 RESID 593 (M): C 172.571 172.571 175.228 -2.657 RESID 593 (M): CA 55.315 55.315 55.290 0.025 RESID 593 (M): CB 32.362 32.362 34.787 -2.425 RESID 593 (M): H 8.561 8.561 8.260 0.301 RESID 594 (E): N 122.917 122.917 125.045 -2.128 RESID 594 (E): C 173.462 173.462 177.280 -3.818 RESID 594 (E): CA 56.350 56.350 57.638 -1.288 RESID 594 (E): CB 29.674 29.674 30.098 -0.424 RESID 594 (E): H 8.539 8.539 8.761 -0.222 RESID 595 (G): N 109.978 109.978 111.957 -1.979 RESID 595 (G): C 170.285 170.285 174.452 -4.167 RESID 595 (G): CA 44.822 44.822 44.863 -0.041 RESID 595 (G): H 8.387 8.387 8.673 -0.286 RESID 596 (K): N 121.849 121.849 122.449 -0.600 RESID 596 (K): C 171.403 171.403 174.365 -2.962 RESID 596 (K): CA 53.942 53.942 54.030 -0.088 RESID 596 (K): CB 31.959 31.959 33.808 -1.849 RESID 596 (K): H 8.137 8.137 7.778 0.359 RESID 597 (P): C 173.560 173.560 176.154 -2.594 RESID 597 (P): CA 62.855 62.855 62.666 0.188 RESID 597 (P): CB 32.387 32.387 32.728 -0.341 RESID 598 (K): N 121.659 121.659 120.800 0.859 RESID 598 (K): C 173.209 173.209 175.045 -1.836 RESID 598 (K): CA 56.286 56.286 56.120 0.166 RESID 598 (K): CB 32.387 32.387 34.994 -2.607 RESID 598 (K): H 8.382 8.382 8.108 0.274 RESID 599 (M): N 121.884 121.884 123.024 -1.140 RESID 599 (M): C 172.476 172.476 174.948 -2.472 RESID 599 (M): CA 55.038 55.038 55.848 -0.810 RESID 599 (M): CB 32.708 32.708 34.019 -1.311 RESID 599 (M): H 8.321 8.321 8.614 -0.293 RESID 600 (E): N 124.028 124.028 122.609 1.419 RESID 600 (E): C 171.293 171.293 174.959 -3.666 RESID 600 (E): CA 53.952 53.952 56.320 -2.368 RESID 600 (E): CB 28.933 28.933 29.383 -0.450 RESID 600 (E): H 8.456 8.456 8.827 -0.371 RESID 601 (P): C 173.683 173.683 175.434 -1.751 RESID 601 (P): CA 63.104 63.104 62.861 0.242 RESID 601 (P): CB 31.571 31.571 32.290 -0.719 RESID 602 (A): N 123.810 123.810 123.197 0.613 RESID 602 (A): C 174.973 174.973 176.293 -1.320 RESID 602 (A): CA 52.579 52.579 51.403 1.177 RESID 602 (A): CB 18.396 18.396 19.897 -1.501 RESID 602 (A): H 8.446 8.446 8.231 0.215 RESID 603 (A): N 123.060 123.060 125.424 -2.364 RESID 603 (A): C 174.957 174.957 177.165 -2.208 RESID 603 (A): CA 52.831 52.831 51.889 0.943 RESID 603 (A): CB 18.511 18.511 19.730 -1.219 RESID 603 (A): H 8.331 8.331 8.070 0.261 RESID 604 (S): N 113.944 113.944 115.804 -1.860 RESID 604 (S): C 172.290 172.290 176.867 -4.577 RESID 604 (S): CA 58.565 58.565 61.085 -2.520 RESID 604 (S): CB 63.553 63.553 63.288 0.265 RESID 604 (S): H 8.191 8.191 8.671 -0.480 RESID 605 (S): N 118.421 118.421 116.173 2.248 RESID 605 (S): C 172.251 172.251 176.601 -4.350 RESID 605 (S): CA 59.674 59.674 60.499 -0.825 RESID 605 (S): CB 63.467 63.467 62.991 0.476 RESID 605 (S): H 8.442 8.442 8.313 0.129 RESID 606 (Q): N 121.762 121.762 120.066 1.696 RESID 606 (Q): C 174.393 174.393 178.306 -3.913 RESID 606 (Q): CA 57.781 57.781 58.719 -0.938 RESID 606 (Q): CB 27.901 27.901 28.303 -0.402 RESID 606 (Q): H 8.361 8.361 8.527 -0.166 RESID 607 (A): N 122.525 122.525 121.469 1.056 RESID 607 (A): C 176.737 176.737 179.277 -2.540 RESID 607 (A): CA 54.398 54.398 54.846 -0.448 RESID 607 (A): CB 17.591 17.591 18.154 -0.562 RESID 607 (A): H 8.189 8.189 7.687 0.502 RESID 608 (A): N 121.011 121.011 121.195 -0.184 RESID 608 (A): C 177.306 177.306 179.687 -2.381 RESID 608 (A): CA 54.499 54.499 54.993 -0.494 RESID 608 (A): CB 18.152 18.152 18.229 -0.077 RESID 608 (A): H 8.054 8.054 7.493 0.561 RESID 609 (V): N 117.809 117.809 118.327 -0.518 RESID 609 (V): C 174.481 174.481 178.260 -3.779 RESID 609 (V): CA 66.272 66.272 65.792 0.480 RESID 609 (V): CB 30.991 30.991 30.762 0.229 RESID 609 (V): H 7.884 7.884 7.649 0.235 RESID 610 (E): N 119.578 119.578 119.599 -0.021 RESID 610 (E): C 176.189 176.189 179.176 -2.987 RESID 610 (E): CA 58.981 58.981 59.713 -0.732 RESID 610 (E): CB 28.249 28.249 29.084 -0.835 RESID 610 (E): H 8.050 8.050 7.647 0.403 RESID 611 (E): N 119.896 119.896 120.147 -0.251 RESID 611 (E): C 176.102 176.102 179.203 -3.101 RESID 611 (E): CA 59.065 59.065 59.232 -0.167 RESID 611 (E): CB 28.407 28.407 29.698 -1.291 RESID 611 (E): H 8.084 8.084 7.598 0.486 RESID 612 (L): N 120.255 120.255 119.693 0.562 RESID 612 (L): C 175.499 175.499 179.055 -3.556 RESID 612 (L): CA 57.766 57.766 57.835 -0.069 RESID 612 (L): CB 41.673 41.673 41.866 -0.193 RESID 612 (L): H 7.890 7.890 7.860 0.030 RESID 613 (R): N 119.566 119.566 119.365 0.201 RESID 613 (R): C 176.375 176.375 178.466 -2.091 RESID 613 (R): CA 60.238 60.238 59.962 0.276 RESID 613 (R): CB 29.383 29.383 30.219 -0.836 RESID 613 (R): H 8.664 8.664 7.925 0.739 RESID 614 (T): N 116.563 116.563 116.569 -0.006 RESID 614 (T): C 173.276 173.276 176.696 -3.420 RESID 614 (T): CA 66.523 66.523 66.756 -0.233 RESID 614 (T): CB 68.157 68.157 68.353 -0.196 RESID 614 (T): H 8.094 8.094 7.735 0.359 RESID 615 (Q): N 121.133 121.133 121.519 -0.386 RESID 615 (Q): C 176.025 176.025 178.428 -2.403 RESID 615 (Q): CA 59.149 59.149 58.999 0.150 RESID 615 (Q): CB 28.249 28.249 28.767 -0.518 RESID 615 (Q): H 8.130 8.130 7.648 0.482 RESID 616 (V): N 119.974 119.974 120.560 -0.586 RESID 616 (V): C 174.130 174.130 177.982 -3.852 RESID 616 (V): CA 67.172 67.172 66.982 0.190 RESID 616 (V): CB 30.864 30.864 31.605 -0.741 RESID 616 (V): H 8.663 8.663 7.897 0.766 RESID 617 (R): N 120.178 120.178 119.406 0.772 RESID 617 (R): C 176.463 176.463 178.723 -2.260 RESID 617 (R): CA 59.903 59.903 59.811 0.092 RESID 617 (R): CB 29.226 29.226 29.898 -0.672 RESID 617 (R): H 7.942 7.942 7.865 0.077 RESID 618 (E): N 120.055 120.055 119.840 0.215 RESID 618 (E): C 176.091 176.091 179.144 -3.053 RESID 618 (E): CA 59.107 59.107 59.157 -0.050 RESID 618 (E): CB 28.470 28.470 29.556 -1.086 RESID 618 (E): H 8.206 8.206 7.691 0.515 RESID 619 (L): N 119.596 119.596 120.551 -0.955 RESID 619 (L): C 175.412 175.412 178.852 -3.440 RESID 619 (L): CA 57.792 57.792 58.243 -0.451 RESID 619 (L): CB 41.028 41.028 41.780 -0.752 RESID 619 (L): H 8.339 8.339 8.173 0.166 RESID 620 (R): N 118.253 118.253 119.111 -0.858 RESID 620 (R): C 175.160 175.160 178.666 -3.506 RESID 620 (R): CA 59.949 59.949 60.079 -0.130 RESID 620 (R): CB 29.042 29.042 30.222 -1.180 RESID 620 (R): H 8.405 8.405 8.303 0.102 RESID 621 (S): N 114.318 114.318 115.053 -0.735 RESID 621 (S): C 174.152 174.152 176.952 -2.800 RESID 621 (S): CA 61.594 61.594 61.594 0.000 RESID 621 (S): CB 62.577 62.577 63.003 -0.426 RESID 621 (S): H 7.862 7.862 7.720 0.142 RESID 622 (I): N 123.691 123.691 123.563 0.128 RESID 622 (I): C 175.893 175.893 178.450 -2.557 RESID 622 (I): CA 65.332 65.332 65.020 0.312 RESID 622 (I): CB 37.774 37.774 38.026 -0.252 RESID 622 (I): H 8.331 8.331 7.665 0.666 RESID 623 (I): N 121.094 121.094 121.639 -0.545 RESID 623 (I): C 174.404 174.404 178.319 -3.915 RESID 623 (I): CA 65.140 65.140 65.819 -0.679 RESID 623 (I): CB 37.267 37.267 37.996 -0.729 RESID 623 (I): H 8.351 8.351 8.286 0.065 RESID 624 (E): N 119.352 119.352 119.249 0.103 RESID 624 (E): C 176.485 176.485 179.139 -2.654 RESID 624 (E): CA 59.415 59.415 60.494 -1.079 RESID 624 (E): CB 28.203 28.203 29.594 -1.391 RESID 624 (E): H 8.251 8.251 8.060 0.191 RESID 625 (T): N 116.447 116.447 113.330 3.117 RESID 625 (T): C 173.560 173.560 176.671 -3.111 RESID 625 (T): CA 66.507 66.507 65.855 0.652 RESID 625 (T): CB 68.259 68.259 68.757 -0.498 RESID 625 (T): H 8.202 8.202 8.033 0.169 RESID 626 (M): N 122.740 122.740 121.727 1.013 RESID 626 (M): C 175.444 175.444 178.283 -2.839 RESID 626 (M): CA 59.415 59.415 59.731 -0.316 RESID 626 (M): CB 32.915 32.915 32.425 0.490 RESID 626 (M): H 8.495 8.495 8.062 0.433 RESID 627 (K): N 120.543 120.543 119.802 0.741 RESID 627 (K): C 176.080 176.080 179.105 -3.025 RESID 627 (K): CA 59.971 59.971 59.742 0.229 RESID 627 (K): CB 31.955 31.955 32.052 -0.097 RESID 627 (K): H 8.580 8.580 7.978 0.602 RESID 628 (D): N 119.427 119.427 120.230 -0.803 RESID 628 (D): C 175.236 175.236 178.761 -3.525 RESID 628 (D): CA 57.490 57.490 57.684 -0.194 RESID 628 (D): CB 40.839 40.839 40.773 0.066 RESID 628 (D): H 7.762 7.762 7.836 -0.074 RESID 629 (Q): N 119.617 119.617 119.091 0.526 RESID 629 (Q): CA 58.891 58.891 59.142 -0.251 RESID 629 (Q): CB 27.688 27.688 28.826 -1.138 RESID 629 (Q): H 8.456 8.456 7.986 0.470 RESID 630 (Q): N 119.192 119.192 119.465 -0.273 RESID 630 (Q): C 174.973 174.973 178.570 -3.597 RESID 630 (Q): CA 59.140 59.140 59.385 -0.245 RESID 630 (Q): CB 27.563 27.563 28.649 -1.086 RESID 630 (Q): H 8.548 8.548 8.046 0.502 RESID 631 (K): N 118.024 118.024 119.715 -1.691 RESID 631 (K): C 176.222 176.222 179.437 -3.215 RESID 631 (K): CA 59.409 59.409 58.598 0.811 RESID 631 (K): CB 31.684 31.684 32.054 -0.370 RESID 631 (K): H 7.722 7.722 8.150 -0.428 RESID 632 (R): N 118.369 118.369 119.994 -1.625 RESID 632 (R): C 176.156 176.156 178.761 -2.605 RESID 632 (R): CA 59.409 59.409 59.514 -0.105 RESID 632 (R): CB 29.624 29.624 30.083 -0.459 RESID 632 (R): H 7.773 7.773 8.086 -0.313 RESID 633 (E): N 119.542 119.542 119.740 -0.198 RESID 633 (E): C 175.883 175.883 179.291 -3.408 RESID 633 (E): CA 59.014 59.014 59.581 -0.567 RESID 633 (E): CB 28.284 28.284 29.579 -1.295 RESID 633 (E): H 8.391 8.391 7.737 0.654 RESID 634 (I): N 119.324 119.324 120.643 -1.319 RESID 634 (I): C 174.437 174.437 177.996 -3.559 RESID 634 (I): CA 63.516 63.516 65.314 -1.798 RESID 634 (I): CB 35.626 35.626 37.732 -2.106 RESID 634 (I): H 8.363 8.363 8.042 0.321 RESID 635 (K): N 119.273 119.273 119.616 -0.343 RESID 635 (K): C 176.397 176.397 179.394 -2.997 RESID 635 (K): CA 59.858 59.858 59.270 0.588 RESID 635 (K): CB 31.484 31.484 31.711 -0.227 RESID 635 (K): H 7.844 7.844 8.114 -0.270 RESID 636 (Q): N 119.213 119.213 118.977 0.236 RESID 636 (Q): C 175.532 175.532 178.844 -3.312 RESID 636 (Q): CA 58.878 58.878 58.875 0.003 RESID 636 (Q): CB 27.688 27.688 28.745 -1.057 RESID 636 (Q): H 7.894 7.894 7.856 0.038 RESID 637 (L): N 121.234 121.234 120.613 0.621 RESID 637 (L): C 175.937 175.937 178.884 -2.947 RESID 637 (L): CA 58.486 58.486 57.919 0.567 RESID 637 (L): CB 41.412 41.412 41.935 -0.523 RESID 637 (L): H 8.093 8.093 7.668 0.425 RESID 638 (L): N 118.970 118.970 119.049 -0.079 RESID 638 (L): C 176.912 176.912 179.175 -2.263 RESID 638 (L): CA 58.051 58.051 58.849 -0.798 RESID 638 (L): CB 40.846 40.846 41.636 -0.790 RESID 638 (L): H 8.795 8.795 7.956 0.839 RESID 639 (S): N 115.296 115.296 114.326 0.970 RESID 639 (S): C 174.130 174.130 177.111 -2.981 RESID 639 (S): CA 61.609 61.609 61.731 -0.122 RESID 639 (S): CB 62.457 62.457 62.691 -0.235 RESID 639 (S): H 8.145 8.145 7.960 0.185 RESID 640 (E): N 122.437 122.437 124.300 -1.863 RESID 640 (E): C 176.529 176.529 178.878 -2.349 RESID 640 (E): CA 59.157 59.157 59.145 0.012 RESID 640 (E): CB 28.003 28.003 29.494 -1.492 RESID 640 (E): H 8.123 8.123 7.735 0.388 RESID 641 (L): N 121.845 121.845 120.279 1.566 RESID 641 (L): C 175.718 175.718 178.859 -3.141 RESID 641 (L): CA 58.037 58.037 58.116 -0.079 RESID 641 (L): CB 40.591 40.591 42.048 -1.457 RESID 641 (L): H 8.663 8.663 8.136 0.527 RESID 642 (D): N 120.749 120.749 119.385 1.364 RESID 642 (D): C 175.587 175.587 178.705 -3.118 RESID 642 (D): CA 57.772 57.772 58.216 -0.444 RESID 642 (D): CB 40.312 40.312 40.532 -0.220 RESID 642 (D): H 8.527 8.527 7.971 0.556 RESID 643 (E): N 119.649 119.649 119.771 -0.122 RESID 643 (E): C 175.619 175.619 178.781 -3.162 RESID 643 (E): CA 58.956 58.956 59.370 -0.414 RESID 643 (E): CB 28.236 28.236 29.816 -1.580 RESID 643 (E): H 8.035 8.035 7.794 0.241 RESID 644 (E): N 118.804 118.804 119.169 -0.365 RESID 644 (E): C 176.102 176.102 178.982 -2.880 RESID 644 (E): CA 58.867 58.867 59.428 -0.561 RESID 644 (E): CB 27.909 27.909 29.664 -1.755 RESID 644 (E): H 8.024 8.024 8.038 -0.014 RESID 645 (K): N 118.824 118.824 119.351 -0.527 RESID 645 (K): C 176.848 176.848 179.161 -2.313 RESID 645 (K): CA 60.234 60.234 59.633 0.601 RESID 645 (K): CB 31.593 31.593 32.268 -0.675 RESID 645 (K): H 7.889 7.889 8.151 -0.262 RESID 646 (K): N 119.745 119.745 119.705 0.040 RESID 646 (K): C 176.933 176.933 179.063 -2.130 RESID 646 (K): CA 60.264 60.264 59.280 0.984 RESID 646 (K): CB 31.437 31.437 32.365 -0.928 RESID 646 (K): H 8.042 8.042 7.390 0.652 RESID 647 (I): N 119.713 119.713 119.687 0.026 RESID 647 (I): C 175.433 175.433 178.290 -2.857 RESID 647 (I): CA 64.886 64.886 65.064 -0.178 RESID 647 (I): CB 37.714 37.714 37.697 0.017 RESID 647 (I): H 8.038 8.038 7.592 0.446 RESID 648 (R): N 120.784 120.784 120.169 0.615 RESID 648 (R): C 174.721 174.721 178.593 -3.872 RESID 648 (R): CA 60.218 60.218 59.127 1.091 RESID 648 (R): H 8.121 8.121 8.005 0.116 RESID 649 (L): N 121.582 121.582 120.957 0.625 RESID 649 (L): C 176.573 176.573 178.949 -2.376 RESID 649 (L): CA 58.047 58.047 58.223 -0.176 RESID 649 (L): CB 40.730 40.730 41.949 -1.219 RESID 649 (L): H 8.613 8.613 8.320 0.293 RESID 650 (R): N 119.686 119.686 118.258 1.428 RESID 650 (R): C 175.992 175.992 178.892 -2.900 RESID 650 (R): CA 59.145 59.145 59.442 -0.297 RESID 650 (R): CB 28.829 28.829 30.039 -1.210 RESID 650 (R): H 7.644 7.644 7.712 -0.068 RESID 651 (L): N 121.140 121.140 120.707 0.433 RESID 651 (L): C 175.433 175.433 178.653 -3.220 RESID 651 (L): CA 57.772 57.772 58.417 -0.645 RESID 651 (L): CB 41.644 41.644 41.812 -0.168 RESID 651 (L): H 8.175 8.175 7.704 0.471 RESID 652 (Q): N 118.409 118.409 118.206 0.203 RESID 652 (Q): C 175.160 175.160 178.536 -3.376 RESID 652 (Q): CA 59.020 59.020 59.434 -0.415 RESID 652 (Q): CB 28.517 28.517 28.593 -0.076 RESID 652 (Q): H 8.686 8.686 7.647 1.039 RESID 653 (M): N 118.707 118.707 117.144 1.563 RESID 653 (M): C 175.247 175.247 178.584 -3.337 RESID 653 (M): CA 60.242 60.242 59.191 1.051 RESID 653 (M): CB 31.589 31.589 31.994 -0.405 RESID 653 (M): H 7.883 7.883 7.442 0.441 RESID 654 (E): N 119.578 119.578 120.235 -0.657 RESID 654 (E): C 176.277 176.277 179.039 -2.762 RESID 654 (E): CA 59.145 59.145 59.554 -0.409 RESID 654 (E): CB 28.818 28.818 29.829 -1.011 RESID 654 (E): H 8.080 8.080 7.703 0.377 RESID 655 (V): N 119.714 119.714 119.931 -0.217 RESID 655 (V): C 174.218 174.218 178.229 -4.011 RESID 655 (V): CA 67.083 67.083 66.590 0.493 RESID 655 (V): CB 30.702 30.702 31.247 -0.545 RESID 655 (V): H 8.620 8.620 7.960 0.660 RESID 656 (N): N 119.340 119.340 117.776 1.564 RESID 656 (N): CA 56.151 56.151 56.056 0.095 RESID 656 (N): CB 37.274 37.274 38.181 -0.907 RESID 656 (N): H 8.353 8.353 8.157 0.196 RESID 657 (D): N 121.097 121.097 121.111 -0.014 RESID 657 (D): C 176.091 176.091 178.597 -2.506 RESID 657 (D): CA 57.510 57.510 57.753 -0.243 RESID 657 (D): CB 39.460 39.460 41.045 -1.585 RESID 657 (D): H 8.103 8.103 7.696 0.407 RESID 658 (I): N 122.946 122.946 120.144 2.802 RESID 658 (I): C 174.218 174.218 177.256 -3.038 RESID 658 (I): CA 65.171 65.171 64.112 1.059 RESID 658 (I): CB 37.547 37.547 38.136 -0.589 RESID 658 (I): H 8.099 8.099 7.773 0.326 RESID 659 (K): N 118.621 118.621 120.415 -1.794 RESID 659 (K): C 176.255 176.255 178.725 -2.470 RESID 659 (K): CA 60.204 60.204 59.896 0.308 RESID 659 (K): CB 31.486 31.486 32.168 -0.682 RESID 659 (K): H 8.428 8.428 8.018 0.410 RESID 660 (K): N 117.734 117.734 119.421 -1.687 RESID 660 (K): C 175.806 175.806 179.054 -3.248 RESID 660 (K): CA 58.869 58.869 59.605 -0.736 RESID 660 (K): CB 31.618 31.618 32.371 -0.753 RESID 660 (K): H 7.809 7.809 7.776 0.033 RESID 661 (A): N 122.152 122.152 121.861 0.291 RESID 661 (A): C 176.744 176.744 179.479 -2.735 RESID 661 (A): CA 54.060 54.060 54.837 -0.777 RESID 661 (A): CB 17.727 17.727 18.384 -0.657 RESID 661 (A): H 7.758 7.758 7.488 0.270 RESID 662 (L): N 117.559 117.559 119.353 -1.794 RESID 662 (L): C 174.864 174.864 178.884 -4.020 RESID 662 (L): CA 56.138 56.138 57.737 -1.599 RESID 662 (L): CB 41.646 41.646 42.138 -0.492 RESID 662 (L): H 7.898 7.898 7.959 -0.061 RESID 663 (Q): N 117.521 117.521 117.153 0.368 RESID 663 (Q): C 173.002 173.002 177.386 -4.384 RESID 663 (Q): CA 56.399 56.399 57.528 -1.129 RESID 663 (Q): CB 28.458 28.458 29.069 -0.611 RESID 663 (Q): H 7.711 7.711 7.899 -0.188 RESID 664 (S): N 115.466 115.466 114.942 0.524 RESID 664 (S): C 170.285 170.285 174.785 -4.500 RESID 664 (S): CA 58.598 58.598 60.140 -1.542 RESID 664 (S): CB 63.777 63.777 63.762 0.015 RESID 664 (S): H 7.891 7.891 7.783 0.108 N HA C CA CB H RESID 594 (E): -2.128 ----- -3.818 -1.288 -0.424 -0.222 RESID 595 (G): -1.979 ----- -4.167 -0.041 ----- -0.286 RESID 596 (K): -0.600 ----- -2.962 -0.088 -1.849 0.359 RESID 597 (P): ----- ----- -2.594 0.188 -0.341 ----- RESID 598 (K): 0.859 ----- -1.836 0.166 -2.607 0.274 RESID 599 (M): -1.140 ----- -2.472 -0.810 -1.311 -0.293 RESID 600 (E): 1.419 ----- -3.666 -2.368 -0.450 -0.371 RESID 601 (P): ----- ----- -1.751 0.242 -0.719 ----- RESID 602 (A): 0.613 ----- -1.320 1.177 -1.501 0.215 RESID 603 (A): -2.364 ----- -2.208 0.943 -1.219 0.261 RESID 604 (S): -1.860 ----- -4.577 -2.520 0.265 -0.480 RESID 605 (S): 2.248 ----- -4.350 -0.825 0.476 0.129 RESID 606 (Q): 1.696 ----- -3.913 -0.938 -0.402 -0.166 RESID 607 (A): 1.056 ----- -2.540 -0.448 -0.562 0.502 RESID 608 (A): -0.184 ----- -2.381 -0.494 -0.077 0.561 RESID 609 (V): -0.518 ----- -3.779 0.480 0.229 0.235 RESID 610 (E): -0.021 ----- -2.987 -0.732 -0.835 0.403 RESID 611 (E): -0.251 ----- -3.101 -0.167 -1.291 0.486 RESID 612 (L): 0.562 ----- -3.556 -0.069 -0.193 0.030 RESID 613 (R): 0.201 ----- -2.091 0.276 -0.836 0.739 RESID 614 (T): -0.006 ----- -3.420 -0.233 -0.196 0.359 RESID 615 (Q): -0.386 ----- -2.403 0.150 -0.518 0.482 RESID 616 (V): -0.586 ----- -3.852 0.190 -0.741 0.766 RESID 617 (R): 0.772 ----- -2.260 0.092 -0.672 0.077 RESID 618 (E): 0.215 ----- -3.053 -0.050 -1.086 0.515 RESID 619 (L): -0.955 ----- -3.440 -0.451 -0.752 0.166 RESID 620 (R): -0.858 ----- -3.506 -0.130 -1.180 0.102 RESID 621 (S): -0.735 ----- -2.800 0.000 -0.426 0.142 RESID 622 (I): 0.128 ----- -2.557 0.312 -0.252 0.666 RESID 623 (I): -0.545 ----- -3.915 -0.679 -0.729 0.065 RESID 624 (E): 0.103 ----- -2.654 -1.079 -1.391 0.191 RESID 625 (T): 3.117 ----- -3.111 0.652 -0.498 0.169 RESID 626 (M): 1.013 ----- -2.839 -0.316 0.490 0.433 RESID 627 (K): 0.741 ----- -3.025 0.229 -0.097 0.602 RESID 628 (D): -0.803 ----- -3.525 -0.194 0.066 -0.074 RESID 629 (Q): 0.526 ----- ----- -0.251 -1.138 0.470 RESID 630 (Q): -0.273 ----- -3.597 -0.245 -1.086 0.502 RESID 631 (K): -1.691 ----- -3.215 0.811 -0.370 -0.428 RESID 632 (R): -1.625 ----- -2.605 -0.105 -0.459 -0.313 RESID 633 (E): -0.198 ----- -3.408 -0.567 -1.295 0.654 RESID 634 (I): -1.319 ----- -3.559 -1.798 -2.106 0.321 RESID 635 (K): -0.343 ----- -2.997 0.588 -0.227 -0.270 RESID 636 (Q): 0.236 ----- -3.312 0.003 -1.057 0.038 RESID 637 (L): 0.621 ----- -2.947 0.567 -0.523 0.425 RESID 638 (L): -0.079 ----- -2.263 -0.798 -0.790 0.839 RESID 639 (S): 0.970 ----- -2.981 -0.122 -0.235 0.185 RESID 640 (E): -1.863 ----- -2.349 0.012 -1.492 0.388 RESID 641 (L): 1.566 ----- -3.141 -0.079 -1.457 0.527 RESID 642 (D): 1.364 ----- -3.118 -0.444 -0.220 0.556 RESID 643 (E): -0.122 ----- -3.162 -0.414 -1.580 0.241 RESID 644 (E): -0.365 ----- -2.880 -0.561 -1.755 -0.014 RESID 645 (K): -0.527 ----- -2.313 0.601 -0.675 -0.262 RESID 646 (K): 0.040 ----- -2.130 0.984 -0.928 0.652 RESID 647 (I): 0.026 ----- -2.857 -0.178 0.017 0.446 RESID 648 (R): 0.615 ----- -3.872 1.091 ----- 0.116 RESID 649 (L): 0.625 ----- -2.376 -0.176 -1.219 0.293 RESID 650 (R): 1.428 ----- -2.900 -0.297 -1.210 -0.068 RESID 651 (L): 0.433 ----- -3.220 -0.645 -0.168 0.471 RESID 652 (Q): 0.203 ----- -3.376 -0.415 -0.076 1.039 RESID 653 (M): 1.563 ----- -3.337 1.051 -0.405 0.441 RESID 654 (E): -0.657 ----- -2.762 -0.409 -1.011 0.377 RESID 655 (V): -0.217 ----- -4.011 0.493 -0.545 0.660 RESID 656 (N): 1.564 ----- ----- 0.095 -0.907 0.196 RESID 657 (D): -0.014 ----- -2.506 -0.243 -1.585 0.407 RESID 658 (I): 2.802 ----- -3.038 1.059 -0.589 0.326 RESID 659 (K): -1.794 ----- -2.470 0.308 -0.682 0.410 RESID 660 (K): -1.687 ----- -3.248 -0.736 -0.753 0.033 RESID 661 (A): 0.291 ----- -2.735 -0.777 -0.657 0.270 RESID 662 (L): -1.794 ----- -4.020 -1.599 -0.492 -0.061 RESID 663 (Q): 0.368 ----- -4.384 -1.129 -0.611 -0.188 RESID 664 (S): 0.524 ----- -4.500 -1.542 0.015 0.108 DATA CS_STAT_INFO N RMS: 1.144 ppm Count: 70 Average Difference: -0.012 +/- 1.153 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.141 ppm Count: 70 Average Difference: 3.067 +/- 0.683 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 72 Average Difference: 0.204 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 70 Average Difference: 0.747 +/- 0.633 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 70 Average Difference: -0.245 +/- 0.326 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 123.164 -0.379 RESID 593 (M): C 172.571 172.571 175.144 -2.573 RESID 593 (M): CA 55.315 55.315 55.519 -0.204 RESID 593 (M): CB 32.362 32.362 35.296 -2.934 RESID 593 (M): H 8.561 8.561 8.443 0.118 RESID 594 (E): N 122.917 122.917 124.811 -1.894 RESID 594 (E): C 173.462 173.462 177.199 -3.737 RESID 594 (E): CA 56.350 56.350 57.202 -0.852 RESID 594 (E): CB 29.674 29.674 29.738 -0.064 RESID 594 (E): H 8.539 8.539 8.754 -0.215 RESID 595 (G): N 109.978 109.978 113.330 -3.352 RESID 595 (G): C 170.285 170.285 174.144 -3.859 RESID 595 (G): CA 44.822 44.822 44.876 -0.054 RESID 595 (G): H 8.387 8.387 8.803 -0.416 RESID 596 (K): N 121.849 121.849 122.507 -0.658 RESID 596 (K): C 171.403 171.403 174.506 -3.103 RESID 596 (K): CA 53.942 53.942 53.962 -0.020 RESID 596 (K): CB 31.959 31.959 33.697 -1.738 RESID 596 (K): H 8.137 8.137 7.624 0.513 RESID 597 (P): C 173.560 173.560 176.465 -2.905 RESID 597 (P): CA 62.855 62.855 62.502 0.353 RESID 597 (P): CB 32.387 32.387 32.543 -0.156 RESID 598 (K): N 121.659 121.659 119.234 2.425 RESID 598 (K): C 173.209 173.209 174.232 -1.023 RESID 598 (K): CA 56.286 56.286 56.316 -0.031 RESID 598 (K): CB 32.387 32.387 34.625 -2.238 RESID 598 (K): H 8.382 8.382 8.236 0.146 RESID 599 (M): N 121.884 121.884 122.095 -0.211 RESID 599 (M): C 172.476 172.476 174.793 -2.317 RESID 599 (M): CA 55.038 55.038 56.132 -1.094 RESID 599 (M): CB 32.708 32.708 34.233 -1.525 RESID 599 (M): H 8.321 8.321 8.480 -0.159 RESID 600 (E): N 124.028 124.028 122.906 1.122 RESID 600 (E): C 171.293 171.293 175.019 -3.726 RESID 600 (E): CA 53.952 53.952 56.545 -2.593 RESID 600 (E): CB 28.933 28.933 29.950 -1.017 RESID 600 (E): H 8.456 8.456 8.749 -0.293 RESID 601 (P): C 173.683 173.683 175.370 -1.687 RESID 601 (P): CA 63.104 63.104 62.724 0.380 RESID 601 (P): CB 31.571 31.571 32.385 -0.814 RESID 602 (A): N 123.810 123.810 123.958 -0.148 RESID 602 (A): C 174.973 174.973 176.039 -1.066 RESID 602 (A): CA 52.579 52.579 51.714 0.865 RESID 602 (A): CB 18.396 18.396 19.728 -1.332 RESID 602 (A): H 8.446 8.446 8.291 0.155 RESID 603 (A): N 123.060 123.060 126.116 -3.056 RESID 603 (A): C 174.957 174.957 177.134 -2.177 RESID 603 (A): CA 52.831 52.831 51.704 1.127 RESID 603 (A): CB 18.511 18.511 20.021 -1.510 RESID 603 (A): H 8.331 8.331 8.148 0.183 RESID 604 (S): N 113.944 113.944 116.027 -2.083 RESID 604 (S): C 172.290 172.290 176.838 -4.548 RESID 604 (S): CA 58.565 58.565 61.028 -2.463 RESID 604 (S): CB 63.553 63.553 63.265 0.288 RESID 604 (S): H 8.191 8.191 8.721 -0.530 RESID 605 (S): N 118.421 118.421 116.256 2.165 RESID 605 (S): C 172.251 172.251 176.581 -4.330 RESID 605 (S): CA 59.674 59.674 60.694 -1.020 RESID 605 (S): CB 63.467 63.467 62.873 0.594 RESID 605 (S): H 8.442 8.442 8.246 0.196 RESID 606 (Q): N 121.762 121.762 120.994 0.768 RESID 606 (Q): C 174.393 174.393 178.267 -3.874 RESID 606 (Q): CA 57.781 57.781 58.663 -0.882 RESID 606 (Q): CB 27.901 27.901 28.615 -0.714 RESID 606 (Q): H 8.361 8.361 7.570 0.791 RESID 607 (A): N 122.525 122.525 121.807 0.718 RESID 607 (A): C 176.737 176.737 179.289 -2.552 RESID 607 (A): CA 54.398 54.398 54.947 -0.549 RESID 607 (A): CB 17.591 17.591 18.144 -0.553 RESID 607 (A): H 8.189 8.189 8.004 0.185 RESID 608 (A): N 121.011 121.011 120.811 0.200 RESID 608 (A): C 177.306 177.306 179.695 -2.389 RESID 608 (A): CA 54.499 54.499 55.089 -0.590 RESID 608 (A): CB 18.152 18.152 18.284 -0.132 RESID 608 (A): H 8.054 8.054 7.608 0.446 RESID 609 (V): N 117.809 117.809 117.097 0.712 RESID 609 (V): C 174.481 174.481 178.178 -3.697 RESID 609 (V): CA 66.272 66.272 65.917 0.355 RESID 609 (V): CB 30.991 30.991 30.649 0.341 RESID 609 (V): H 7.884 7.884 7.494 0.390 RESID 610 (E): N 119.578 119.578 120.483 -0.905 RESID 610 (E): C 176.189 176.189 178.989 -2.800 RESID 610 (E): CA 58.981 58.981 59.999 -1.018 RESID 610 (E): CB 28.249 28.249 29.135 -0.886 RESID 610 (E): H 8.050 8.050 7.770 0.280 RESID 611 (E): N 119.896 119.896 120.378 -0.482 RESID 611 (E): C 176.102 176.102 179.102 -3.000 RESID 611 (E): CA 59.065 59.065 59.250 -0.185 RESID 611 (E): CB 28.407 28.407 29.680 -1.273 RESID 611 (E): H 8.084 8.084 7.604 0.480 RESID 612 (L): N 120.255 120.255 120.218 0.037 RESID 612 (L): C 175.499 175.499 178.904 -3.405 RESID 612 (L): CA 57.766 57.766 57.552 0.214 RESID 612 (L): CB 41.673 41.673 41.791 -0.118 RESID 612 (L): H 7.890 7.890 7.693 0.197 RESID 613 (R): N 119.566 119.566 119.457 0.109 RESID 613 (R): C 176.375 176.375 178.275 -1.900 RESID 613 (R): CA 60.238 60.238 60.318 -0.080 RESID 613 (R): CB 29.383 29.383 30.174 -0.791 RESID 613 (R): H 8.664 8.664 8.143 0.521 RESID 614 (T): N 116.563 116.563 115.651 0.912 RESID 614 (T): C 173.276 173.276 176.746 -3.470 RESID 614 (T): CA 66.523 66.523 66.944 -0.421 RESID 614 (T): CB 68.157 68.157 68.274 -0.117 RESID 614 (T): H 8.094 8.094 7.759 0.335 RESID 615 (Q): N 121.133 121.133 121.716 -0.583 RESID 615 (Q): C 176.025 176.025 178.420 -2.395 RESID 615 (Q): CA 59.149 59.149 58.906 0.243 RESID 615 (Q): CB 28.249 28.249 28.659 -0.410 RESID 615 (Q): H 8.130 8.130 7.628 0.502 RESID 616 (V): N 119.974 119.974 121.031 -1.057 RESID 616 (V): C 174.130 174.130 178.175 -4.045 RESID 616 (V): CA 67.172 67.172 67.159 0.013 RESID 616 (V): CB 30.864 30.864 31.680 -0.816 RESID 616 (V): H 8.663 8.663 8.460 0.203 RESID 617 (R): N 120.178 120.178 119.118 1.060 RESID 617 (R): C 176.463 176.463 178.632 -2.169 RESID 617 (R): CA 59.903 59.903 59.420 0.483 RESID 617 (R): CB 29.226 29.226 29.951 -0.725 RESID 617 (R): H 7.942 7.942 8.251 -0.309 RESID 618 (E): N 120.055 120.055 120.303 -0.248 RESID 618 (E): C 176.091 176.091 178.971 -2.880 RESID 618 (E): CA 59.107 59.107 59.087 0.020 RESID 618 (E): CB 28.470 28.470 29.453 -0.983 RESID 618 (E): H 8.206 8.206 7.782 0.424 RESID 619 (L): N 119.596 119.596 120.399 -0.803 RESID 619 (L): C 175.412 175.412 178.850 -3.438 RESID 619 (L): CA 57.792 57.792 58.361 -0.569 RESID 619 (L): CB 41.028 41.028 41.726 -0.698 RESID 619 (L): H 8.339 8.339 8.231 0.108 RESID 620 (R): N 118.253 118.253 119.096 -0.843 RESID 620 (R): C 175.160 175.160 178.674 -3.514 RESID 620 (R): CA 59.949 59.949 60.103 -0.154 RESID 620 (R): CB 29.042 29.042 30.113 -1.071 RESID 620 (R): H 8.405 8.405 7.771 0.634 RESID 621 (S): N 114.318 114.318 114.639 -0.321 RESID 621 (S): C 174.152 174.152 176.747 -2.595 RESID 621 (S): CA 61.594 61.594 61.154 0.440 RESID 621 (S): CB 62.577 62.577 63.093 -0.516 RESID 621 (S): H 7.862 7.862 7.601 0.261 RESID 622 (I): N 123.691 123.691 124.398 -0.707 RESID 622 (I): C 175.893 175.893 178.373 -2.480 RESID 622 (I): CA 65.332 65.332 65.261 0.071 RESID 622 (I): CB 37.774 37.774 38.187 -0.413 RESID 622 (I): H 8.331 8.331 7.759 0.572 RESID 623 (I): N 121.094 121.094 120.581 0.513 RESID 623 (I): C 174.404 174.404 178.373 -3.969 RESID 623 (I): CA 65.140 65.140 65.886 -0.746 RESID 623 (I): CB 37.267 37.267 37.645 -0.379 RESID 623 (I): H 8.351 8.351 8.255 0.096 RESID 624 (E): N 119.352 119.352 119.377 -0.025 RESID 624 (E): C 176.485 176.485 179.081 -2.596 RESID 624 (E): CA 59.415 59.415 60.213 -0.798 RESID 624 (E): CB 28.203 28.203 29.678 -1.475 RESID 624 (E): H 8.251 8.251 7.993 0.258 RESID 625 (T): N 116.447 116.447 114.690 1.757 RESID 625 (T): C 173.560 173.560 176.673 -3.113 RESID 625 (T): CA 66.507 66.507 65.960 0.547 RESID 625 (T): CB 68.259 68.259 68.645 -0.386 RESID 625 (T): H 8.202 8.202 8.018 0.184 RESID 626 (M): N 122.740 122.740 120.991 1.749 RESID 626 (M): C 175.444 175.444 178.313 -2.869 RESID 626 (M): CA 59.415 59.415 59.560 -0.145 RESID 626 (M): CB 32.915 32.915 32.265 0.650 RESID 626 (M): H 8.495 8.495 8.443 0.052 RESID 627 (K): N 120.543 120.543 119.918 0.625 RESID 627 (K): C 176.080 176.080 179.072 -2.992 RESID 627 (K): CA 59.971 59.971 59.693 0.278 RESID 627 (K): CB 31.955 31.955 32.041 -0.086 RESID 627 (K): H 8.580 8.580 8.014 0.566 RESID 628 (D): N 119.427 119.427 120.255 -0.828 RESID 628 (D): C 175.236 175.236 178.948 -3.712 RESID 628 (D): CA 57.490 57.490 57.311 0.179 RESID 628 (D): CB 40.839 40.839 40.594 0.245 RESID 628 (D): H 7.762 7.762 7.787 -0.025 RESID 629 (Q): N 119.617 119.617 119.579 0.038 RESID 629 (Q): CA 58.891 58.891 59.129 -0.238 RESID 629 (Q): CB 27.688 27.688 28.908 -1.220 RESID 629 (Q): H 8.456 8.456 8.003 0.453 RESID 630 (Q): N 119.192 119.192 119.654 -0.462 RESID 630 (Q): C 174.973 174.973 178.571 -3.598 RESID 630 (Q): CA 59.140 59.140 59.493 -0.353 RESID 630 (Q): CB 27.563 27.563 28.558 -0.995 RESID 630 (Q): H 8.548 8.548 8.121 0.427 RESID 631 (K): N 118.024 118.024 119.868 -1.844 RESID 631 (K): C 176.222 176.222 179.484 -3.262 RESID 631 (K): CA 59.409 59.409 58.408 1.001 RESID 631 (K): CB 31.684 31.684 32.056 -0.372 RESID 631 (K): H 7.722 7.722 8.043 -0.321 RESID 632 (R): N 118.369 118.369 119.677 -1.308 RESID 632 (R): C 176.156 176.156 178.936 -2.780 RESID 632 (R): CA 59.409 59.409 59.325 0.084 RESID 632 (R): CB 29.624 29.624 30.035 -0.411 RESID 632 (R): H 7.773 7.773 7.990 -0.217 RESID 633 (E): N 119.542 119.542 119.874 -0.332 RESID 633 (E): C 175.883 175.883 179.256 -3.373 RESID 633 (E): CA 59.014 59.014 59.557 -0.543 RESID 633 (E): CB 28.284 28.284 29.643 -1.359 RESID 633 (E): H 8.391 8.391 7.755 0.636 RESID 634 (I): N 119.324 119.324 120.522 -1.198 RESID 634 (I): C 174.437 174.437 177.958 -3.521 RESID 634 (I): CA 63.516 63.516 65.292 -1.776 RESID 634 (I): CB 35.626 35.626 37.661 -2.035 RESID 634 (I): H 8.363 8.363 8.065 0.298 RESID 635 (K): N 119.273 119.273 119.606 -0.333 RESID 635 (K): C 176.397 176.397 179.291 -2.894 RESID 635 (K): CA 59.858 59.858 59.630 0.228 RESID 635 (K): CB 31.484 31.484 31.828 -0.345 RESID 635 (K): H 7.844 7.844 8.036 -0.192 RESID 636 (Q): N 119.213 119.213 119.198 0.015 RESID 636 (Q): C 175.532 175.532 178.858 -3.326 RESID 636 (Q): CA 58.878 58.878 58.814 0.064 RESID 636 (Q): CB 27.688 27.688 28.651 -0.963 RESID 636 (Q): H 7.894 7.894 7.671 0.223 RESID 637 (L): N 121.234 121.234 121.015 0.219 RESID 637 (L): C 175.937 175.937 178.817 -2.880 RESID 637 (L): CA 58.486 58.486 57.998 0.488 RESID 637 (L): CB 41.412 41.412 41.977 -0.565 RESID 637 (L): H 8.093 8.093 7.517 0.576 RESID 638 (L): N 118.970 118.970 118.973 -0.003 RESID 638 (L): C 176.912 176.912 179.056 -2.144 RESID 638 (L): CA 58.051 58.051 58.464 -0.413 RESID 638 (L): CB 40.846 40.846 41.565 -0.719 RESID 638 (L): H 8.795 8.795 8.083 0.712 RESID 639 (S): N 115.296 115.296 114.517 0.779 RESID 639 (S): C 174.130 174.130 177.032 -2.902 RESID 639 (S): CA 61.609 61.609 61.570 0.039 RESID 639 (S): CB 62.457 62.457 62.761 -0.304 RESID 639 (S): H 8.145 8.145 8.064 0.081 RESID 640 (E): N 122.437 122.437 124.074 -1.637 RESID 640 (E): C 176.529 176.529 178.905 -2.376 RESID 640 (E): CA 59.157 59.157 59.033 0.124 RESID 640 (E): CB 28.003 28.003 29.443 -1.440 RESID 640 (E): H 8.123 8.123 7.814 0.309 RESID 641 (L): N 121.845 121.845 120.265 1.580 RESID 641 (L): C 175.718 175.718 178.679 -2.961 RESID 641 (L): CA 58.037 58.037 57.983 0.054 RESID 641 (L): CB 40.591 40.591 42.028 -1.437 RESID 641 (L): H 8.663 8.663 8.150 0.513 RESID 642 (D): N 120.749 120.749 118.896 1.853 RESID 642 (D): C 175.587 175.587 178.574 -2.987 RESID 642 (D): CA 57.772 57.772 57.412 0.360 RESID 642 (D): CB 40.312 40.312 40.791 -0.479 RESID 642 (D): H 8.527 8.527 7.986 0.541 RESID 643 (E): N 119.649 119.649 119.829 -0.180 RESID 643 (E): C 175.619 175.619 178.605 -2.986 RESID 643 (E): CA 58.956 58.956 59.449 -0.493 RESID 643 (E): CB 28.236 28.236 29.811 -1.575 RESID 643 (E): H 8.035 8.035 7.716 0.319 RESID 644 (E): N 118.804 118.804 119.387 -0.583 RESID 644 (E): C 176.102 176.102 178.983 -2.881 RESID 644 (E): CA 58.867 58.867 59.376 -0.509 RESID 644 (E): CB 27.909 27.909 29.653 -1.744 RESID 644 (E): H 8.024 8.024 8.001 0.023 RESID 645 (K): N 118.824 118.824 119.140 -0.316 RESID 645 (K): C 176.848 176.848 179.008 -2.160 RESID 645 (K): CA 60.234 60.234 59.501 0.733 RESID 645 (K): CB 31.593 31.593 32.289 -0.696 RESID 645 (K): H 7.889 7.889 8.014 -0.125 RESID 646 (K): N 119.745 119.745 119.657 0.088 RESID 646 (K): C 176.933 176.933 179.226 -2.293 RESID 646 (K): CA 60.264 60.264 59.466 0.798 RESID 646 (K): CB 31.437 31.437 32.421 -0.984 RESID 646 (K): H 8.042 8.042 7.354 0.688 RESID 647 (I): N 119.713 119.713 119.480 0.233 RESID 647 (I): C 175.433 175.433 177.862 -2.429 RESID 647 (I): CA 64.886 64.886 64.984 -0.098 RESID 647 (I): CB 37.714 37.714 37.638 0.076 RESID 647 (I): H 8.038 8.038 7.515 0.523 RESID 648 (R): N 120.784 120.784 120.442 0.342 RESID 648 (R): C 174.721 174.721 178.716 -3.995 RESID 648 (R): CA 60.218 60.218 59.510 0.708 RESID 648 (R): H 8.121 8.121 8.098 0.023 RESID 649 (L): N 121.582 121.582 119.668 1.914 RESID 649 (L): C 176.573 176.573 179.025 -2.452 RESID 649 (L): CA 58.047 58.047 57.895 0.152 RESID 649 (L): CB 40.730 40.730 41.969 -1.239 RESID 649 (L): H 8.613 8.613 8.000 0.613 RESID 650 (R): N 119.686 119.686 118.905 0.781 RESID 650 (R): C 175.992 175.992 178.915 -2.923 RESID 650 (R): CA 59.145 59.145 59.551 -0.406 RESID 650 (R): CB 28.829 28.829 30.058 -1.228 RESID 650 (R): H 7.644 7.644 7.546 0.098 RESID 651 (L): N 121.140 121.140 121.260 -0.120 RESID 651 (L): C 175.433 175.433 178.432 -2.999 RESID 651 (L): CA 57.772 57.772 58.311 -0.539 RESID 651 (L): CB 41.644 41.644 41.955 -0.311 RESID 651 (L): H 8.175 8.175 8.368 -0.193 RESID 652 (Q): N 118.409 118.409 118.604 -0.195 RESID 652 (Q): C 175.160 175.160 178.696 -3.536 RESID 652 (Q): CA 59.020 59.020 59.116 -0.096 RESID 652 (Q): CB 28.517 28.517 28.620 -0.103 RESID 652 (Q): H 8.686 8.686 7.652 1.034 RESID 653 (M): N 118.707 118.707 117.998 0.709 RESID 653 (M): C 175.247 175.247 178.552 -3.305 RESID 653 (M): CA 60.242 60.242 59.039 1.203 RESID 653 (M): CB 31.589 31.589 32.167 -0.578 RESID 653 (M): H 7.883 7.883 7.571 0.312 RESID 654 (E): N 119.578 119.578 120.572 -0.994 RESID 654 (E): C 176.277 176.277 179.058 -2.781 RESID 654 (E): CA 59.145 59.145 59.713 -0.568 RESID 654 (E): CB 28.818 28.818 29.851 -1.033 RESID 654 (E): H 8.080 8.080 7.655 0.425 RESID 655 (V): N 119.714 119.714 119.643 0.071 RESID 655 (V): C 174.218 174.218 178.184 -3.966 RESID 655 (V): CA 67.083 67.083 66.936 0.147 RESID 655 (V): CB 30.702 30.702 31.466 -0.764 RESID 655 (V): H 8.620 8.620 7.981 0.639 RESID 656 (N): N 119.340 119.340 117.830 1.510 RESID 656 (N): CA 56.151 56.151 56.081 0.070 RESID 656 (N): CB 37.274 37.274 37.962 -0.688 RESID 656 (N): H 8.353 8.353 8.048 0.305 RESID 657 (D): N 121.097 121.097 120.957 0.140 RESID 657 (D): C 176.091 176.091 178.440 -2.349 RESID 657 (D): CA 57.510 57.510 57.292 0.218 RESID 657 (D): CB 39.460 39.460 41.033 -1.573 RESID 657 (D): H 8.103 8.103 7.660 0.443 RESID 658 (I): N 122.946 122.946 120.198 2.748 RESID 658 (I): C 174.218 174.218 177.279 -3.061 RESID 658 (I): CA 65.171 65.171 64.076 1.095 RESID 658 (I): CB 37.547 37.547 38.123 -0.576 RESID 658 (I): H 8.099 8.099 7.596 0.503 RESID 659 (K): N 118.621 118.621 120.402 -1.781 RESID 659 (K): C 176.255 176.255 178.713 -2.458 RESID 659 (K): CA 60.204 60.204 59.130 1.073 RESID 659 (K): CB 31.486 31.486 31.984 -0.498 RESID 659 (K): H 8.428 8.428 7.974 0.454 RESID 660 (K): N 117.734 117.734 119.452 -1.718 RESID 660 (K): C 175.806 175.806 179.019 -3.213 RESID 660 (K): CA 58.869 58.869 59.639 -0.770 RESID 660 (K): CB 31.618 31.618 32.338 -0.720 RESID 660 (K): H 7.809 7.809 7.619 0.190 RESID 661 (A): N 122.152 122.152 121.725 0.427 RESID 661 (A): C 176.744 176.744 179.559 -2.815 RESID 661 (A): CA 54.060 54.060 54.873 -0.813 RESID 661 (A): CB 17.727 17.727 18.388 -0.661 RESID 661 (A): H 7.758 7.758 7.545 0.213 RESID 662 (L): N 117.559 117.559 118.840 -1.281 RESID 662 (L): C 174.864 174.864 178.732 -3.868 RESID 662 (L): CA 56.138 56.138 57.563 -1.425 RESID 662 (L): CB 41.646 41.646 42.173 -0.527 RESID 662 (L): H 7.898 7.898 7.819 0.079 RESID 663 (Q): N 117.521 117.521 117.807 -0.286 RESID 663 (Q): C 173.002 173.002 177.518 -4.516 RESID 663 (Q): CA 56.399 56.399 57.625 -1.226 RESID 663 (Q): CB 28.458 28.458 29.269 -0.811 RESID 663 (Q): H 7.711 7.711 7.931 -0.220 RESID 664 (S): N 115.466 115.466 114.276 1.190 RESID 664 (S): C 170.285 170.285 174.282 -3.997 RESID 664 (S): CA 58.598 58.598 60.386 -1.788 RESID 664 (S): CB 63.777 63.777 63.708 0.069 RESID 664 (S): H 7.891 7.891 7.949 -0.058 N HA C CA CB H RESID 594 (E): -1.894 ----- -3.737 -0.852 -0.064 -0.215 RESID 595 (G): -3.352 ----- -3.859 -0.054 ----- -0.416 RESID 596 (K): -0.658 ----- -3.103 -0.020 -1.738 0.513 RESID 597 (P): ----- ----- -2.905 0.353 -0.156 ----- RESID 598 (K): 2.425 ----- -1.023 -0.031 -2.238 0.146 RESID 599 (M): -0.211 ----- -2.317 -1.094 -1.525 -0.159 RESID 600 (E): 1.122 ----- -3.726 -2.593 -1.017 -0.293 RESID 601 (P): ----- ----- -1.687 0.380 -0.814 ----- RESID 602 (A): -0.148 ----- -1.066 0.865 -1.332 0.155 RESID 603 (A): -3.056 ----- -2.177 1.127 -1.510 0.183 RESID 604 (S): -2.083 ----- -4.548 -2.463 0.288 -0.530 RESID 605 (S): 2.165 ----- -4.330 -1.020 0.594 0.196 RESID 606 (Q): 0.768 ----- -3.874 -0.882 -0.714 0.791 RESID 607 (A): 0.718 ----- -2.552 -0.549 -0.553 0.185 RESID 608 (A): 0.200 ----- -2.389 -0.590 -0.132 0.446 RESID 609 (V): 0.712 ----- -3.697 0.355 0.341 0.390 RESID 610 (E): -0.905 ----- -2.800 -1.018 -0.886 0.280 RESID 611 (E): -0.482 ----- -3.000 -0.185 -1.273 0.480 RESID 612 (L): 0.037 ----- -3.405 0.214 -0.118 0.197 RESID 613 (R): 0.109 ----- -1.900 -0.080 -0.791 0.521 RESID 614 (T): 0.912 ----- -3.470 -0.421 -0.117 0.335 RESID 615 (Q): -0.583 ----- -2.395 0.243 -0.410 0.502 RESID 616 (V): -1.057 ----- -4.045 0.013 -0.816 0.203 RESID 617 (R): 1.060 ----- -2.169 0.483 -0.725 -0.309 RESID 618 (E): -0.248 ----- -2.880 0.020 -0.983 0.424 RESID 619 (L): -0.803 ----- -3.438 -0.569 -0.698 0.108 RESID 620 (R): -0.843 ----- -3.514 -0.154 -1.071 0.634 RESID 621 (S): -0.321 ----- -2.595 0.440 -0.516 0.261 RESID 622 (I): -0.707 ----- -2.480 0.071 -0.413 0.572 RESID 623 (I): 0.513 ----- -3.969 -0.746 -0.379 0.096 RESID 624 (E): -0.025 ----- -2.596 -0.798 -1.475 0.258 RESID 625 (T): 1.757 ----- -3.113 0.547 -0.386 0.184 RESID 626 (M): 1.749 ----- -2.869 -0.145 0.650 0.052 RESID 627 (K): 0.625 ----- -2.992 0.278 -0.086 0.566 RESID 628 (D): -0.828 ----- -3.712 0.179 0.245 -0.025 RESID 629 (Q): 0.038 ----- ----- -0.238 -1.220 0.453 RESID 630 (Q): -0.462 ----- -3.598 -0.353 -0.995 0.427 RESID 631 (K): -1.844 ----- -3.262 1.001 -0.372 -0.321 RESID 632 (R): -1.308 ----- -2.780 0.084 -0.411 -0.217 RESID 633 (E): -0.332 ----- -3.373 -0.543 -1.359 0.636 RESID 634 (I): -1.198 ----- -3.521 -1.776 -2.035 0.298 RESID 635 (K): -0.333 ----- -2.894 0.228 -0.345 -0.192 RESID 636 (Q): 0.015 ----- -3.326 0.064 -0.963 0.223 RESID 637 (L): 0.219 ----- -2.880 0.488 -0.565 0.576 RESID 638 (L): -0.003 ----- -2.144 -0.413 -0.719 0.712 RESID 639 (S): 0.779 ----- -2.902 0.039 -0.304 0.081 RESID 640 (E): -1.637 ----- -2.376 0.124 -1.440 0.309 RESID 641 (L): 1.580 ----- -2.961 0.054 -1.437 0.513 RESID 642 (D): 1.853 ----- -2.987 0.360 -0.479 0.541 RESID 643 (E): -0.180 ----- -2.986 -0.493 -1.575 0.319 RESID 644 (E): -0.583 ----- -2.881 -0.509 -1.744 0.023 RESID 645 (K): -0.316 ----- -2.160 0.733 -0.696 -0.125 RESID 646 (K): 0.088 ----- -2.293 0.798 -0.984 0.688 RESID 647 (I): 0.233 ----- -2.429 -0.098 0.076 0.523 RESID 648 (R): 0.342 ----- -3.995 0.708 ----- 0.023 RESID 649 (L): 1.914 ----- -2.452 0.152 -1.239 0.613 RESID 650 (R): 0.781 ----- -2.923 -0.406 -1.228 0.098 RESID 651 (L): -0.120 ----- -2.999 -0.539 -0.311 -0.193 RESID 652 (Q): -0.195 ----- -3.536 -0.096 -0.103 1.034 RESID 653 (M): 0.709 ----- -3.305 1.203 -0.578 0.312 RESID 654 (E): -0.994 ----- -2.781 -0.568 -1.033 0.425 RESID 655 (V): 0.071 ----- -3.966 0.147 -0.764 0.639 RESID 656 (N): 1.510 ----- ----- 0.070 -0.688 0.305 RESID 657 (D): 0.140 ----- -2.349 0.218 -1.573 0.443 RESID 658 (I): 2.748 ----- -3.061 1.095 -0.576 0.503 RESID 659 (K): -1.781 ----- -2.458 1.073 -0.498 0.454 RESID 660 (K): -1.718 ----- -3.213 -0.770 -0.720 0.190 RESID 661 (A): 0.427 ----- -2.815 -0.813 -0.661 0.213 RESID 662 (L): -1.281 ----- -3.868 -1.425 -0.527 0.079 RESID 663 (Q): -0.286 ----- -4.516 -1.226 -0.811 -0.220 RESID 664 (S): 1.190 ----- -3.997 -1.788 0.069 -0.058 DATA CS_STAT_INFO N RMS: 1.187 ppm Count: 70 Average Difference: 0.052 +/- 1.194 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.097 ppm Count: 70 Average Difference: 3.013 +/- 0.723 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 72 Average Difference: 0.171 +/- 0.764 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 70 Average Difference: 0.751 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 70 Average Difference: -0.245 +/- 0.316 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.434 0.351 RESID 593 (M): C 172.571 172.571 176.817 -4.246 RESID 593 (M): CA 55.315 55.315 54.752 0.563 RESID 593 (M): CB 32.362 32.362 34.477 -2.115 RESID 593 (M): H 8.561 8.561 8.408 0.153 RESID 594 (E): N 122.917 122.917 121.988 0.929 RESID 594 (E): C 173.462 173.462 177.347 -3.885 RESID 594 (E): CA 56.350 56.350 57.559 -1.209 RESID 594 (E): CB 29.674 29.674 30.017 -0.343 RESID 594 (E): H 8.539 8.539 8.812 -0.273 RESID 595 (G): N 109.978 109.978 105.140 4.838 RESID 595 (G): C 170.285 170.285 173.770 -3.485 RESID 595 (G): CA 44.822 44.822 44.931 -0.109 RESID 595 (G): H 8.387 8.387 7.845 0.542 RESID 596 (K): N 121.849 121.849 119.468 2.381 RESID 596 (K): C 171.403 171.403 175.316 -3.913 RESID 596 (K): CA 53.942 53.942 56.095 -2.153 RESID 596 (K): CB 31.959 31.959 31.482 0.477 RESID 596 (K): H 8.137 8.137 8.144 -0.007 RESID 597 (P): C 173.560 173.560 176.578 -3.018 RESID 597 (P): CA 62.855 62.855 63.754 -0.899 RESID 597 (P): CB 32.387 32.387 32.303 0.084 RESID 598 (K): N 121.659 121.659 117.098 4.561 RESID 598 (K): C 173.209 173.209 175.906 -2.697 RESID 598 (K): CA 56.286 56.286 55.473 0.813 RESID 598 (K): CB 32.387 32.387 31.448 0.939 RESID 598 (K): H 8.382 8.382 7.752 0.630 RESID 599 (M): N 121.884 121.884 120.073 1.811 RESID 599 (M): C 172.476 172.476 176.475 -3.999 RESID 599 (M): CA 55.038 55.038 57.156 -2.118 RESID 599 (M): CB 32.708 32.708 33.063 -0.355 RESID 599 (M): H 8.321 8.321 8.513 -0.192 RESID 600 (E): N 124.028 124.028 119.451 4.577 RESID 600 (E): C 171.293 171.293 174.501 -3.208 RESID 600 (E): CA 53.952 53.952 53.919 0.033 RESID 600 (E): CB 28.933 28.933 29.731 -0.798 RESID 600 (E): H 8.456 8.456 7.875 0.581 RESID 601 (P): C 173.683 173.683 176.325 -2.642 RESID 601 (P): CA 63.104 63.104 62.675 0.429 RESID 601 (P): CB 31.571 31.571 32.562 -0.991 RESID 602 (A): N 123.810 123.810 122.226 1.584 RESID 602 (A): C 174.973 174.973 178.068 -3.095 RESID 602 (A): CA 52.579 52.579 51.808 0.771 RESID 602 (A): CB 18.396 18.396 19.384 -0.988 RESID 602 (A): H 8.446 8.446 8.199 0.247 RESID 603 (A): N 123.060 123.060 122.113 0.947 RESID 603 (A): C 174.957 174.957 178.296 -3.339 RESID 603 (A): CA 52.831 52.831 53.338 -0.507 RESID 603 (A): CB 18.511 18.511 18.832 -0.321 RESID 603 (A): H 8.331 8.331 8.256 0.075 RESID 604 (S): N 113.944 113.944 114.410 -0.466 RESID 604 (S): C 172.290 172.290 175.879 -3.589 RESID 604 (S): CA 58.565 58.565 57.391 1.174 RESID 604 (S): CB 63.553 63.553 63.839 -0.285 RESID 604 (S): H 8.191 8.191 8.167 0.024 RESID 605 (S): N 118.421 118.421 122.789 -4.368 RESID 605 (S): C 172.251 172.251 176.398 -4.147 RESID 605 (S): CA 59.674 59.674 61.726 -2.052 RESID 605 (S): CB 63.467 63.467 63.408 0.058 RESID 605 (S): H 8.442 8.442 8.913 -0.471 RESID 606 (Q): N 121.762 121.762 121.015 0.747 RESID 606 (Q): C 174.393 174.393 177.847 -3.454 RESID 606 (Q): CA 57.781 57.781 58.854 -1.073 RESID 606 (Q): CB 27.901 27.901 28.177 -0.276 RESID 606 (Q): H 8.361 8.361 8.675 -0.314 RESID 607 (A): N 122.525 122.525 121.789 0.736 RESID 607 (A): C 176.737 176.737 179.291 -2.554 RESID 607 (A): CA 54.398 54.398 54.734 -0.336 RESID 607 (A): CB 17.591 17.591 18.098 -0.507 RESID 607 (A): H 8.189 8.189 8.289 -0.100 RESID 608 (A): N 121.011 121.011 121.710 -0.699 RESID 608 (A): C 177.306 177.306 179.579 -2.273 RESID 608 (A): CA 54.499 54.499 54.889 -0.390 RESID 608 (A): CB 18.152 18.152 18.326 -0.173 RESID 608 (A): H 8.054 8.054 7.808 0.246 RESID 609 (V): N 117.809 117.809 118.440 -0.631 RESID 609 (V): C 174.481 174.481 178.208 -3.727 RESID 609 (V): CA 66.272 66.272 67.105 -0.833 RESID 609 (V): CB 30.991 30.991 31.030 -0.040 RESID 609 (V): H 7.884 7.884 7.689 0.195 RESID 610 (E): N 119.578 119.578 120.177 -0.599 RESID 610 (E): C 176.189 176.189 178.970 -2.781 RESID 610 (E): CA 58.981 58.981 60.055 -1.074 RESID 610 (E): CB 28.249 28.249 29.439 -1.190 RESID 610 (E): H 8.050 8.050 8.011 0.039 RESID 611 (E): N 119.896 119.896 120.011 -0.115 RESID 611 (E): C 176.102 176.102 179.324 -3.222 RESID 611 (E): CA 59.065 59.065 59.241 -0.176 RESID 611 (E): CB 28.407 28.407 29.739 -1.332 RESID 611 (E): H 8.084 8.084 8.111 -0.027 RESID 612 (L): N 120.255 120.255 120.464 -0.209 RESID 612 (L): C 175.499 175.499 178.618 -3.119 RESID 612 (L): CA 57.766 57.766 57.496 0.270 RESID 612 (L): CB 41.673 41.673 41.816 -0.143 RESID 612 (L): H 7.890 7.890 7.925 -0.035 RESID 613 (R): N 119.566 119.566 119.320 0.246 RESID 613 (R): C 176.375 176.375 178.643 -2.268 RESID 613 (R): CA 60.238 60.238 59.904 0.334 RESID 613 (R): CB 29.383 29.383 30.058 -0.675 RESID 613 (R): H 8.664 8.664 8.612 0.052 RESID 614 (T): N 116.563 116.563 113.772 2.791 RESID 614 (T): C 173.276 173.276 176.836 -3.560 RESID 614 (T): CA 66.523 66.523 66.541 -0.018 RESID 614 (T): CB 68.157 68.157 68.185 -0.028 RESID 614 (T): H 8.094 8.094 8.106 -0.012 RESID 615 (Q): N 121.133 121.133 121.715 -0.582 RESID 615 (Q): C 176.025 176.025 178.682 -2.657 RESID 615 (Q): CA 59.149 59.149 59.051 0.098 RESID 615 (Q): CB 28.249 28.249 28.730 -0.481 RESID 615 (Q): H 8.130 8.130 7.705 0.425 RESID 616 (V): N 119.974 119.974 120.799 -0.825 RESID 616 (V): C 174.130 174.130 178.267 -4.137 RESID 616 (V): CA 67.172 67.172 66.590 0.582 RESID 616 (V): CB 30.864 30.864 31.431 -0.567 RESID 616 (V): H 8.663 8.663 8.290 0.373 RESID 617 (R): N 120.178 120.178 119.045 1.133 RESID 617 (R): C 176.463 176.463 178.820 -2.357 RESID 617 (R): CA 59.903 59.903 59.210 0.693 RESID 617 (R): CB 29.226 29.226 29.680 -0.454 RESID 617 (R): H 7.942 7.942 8.127 -0.185 RESID 618 (E): N 120.055 120.055 119.395 0.660 RESID 618 (E): C 176.091 176.091 179.135 -3.044 RESID 618 (E): CA 59.107 59.107 59.262 -0.155 RESID 618 (E): CB 28.470 28.470 29.509 -1.039 RESID 618 (E): H 8.206 8.206 7.727 0.479 RESID 619 (L): N 119.596 119.596 120.866 -1.270 RESID 619 (L): C 175.412 175.412 178.583 -3.171 RESID 619 (L): CA 57.792 57.792 57.573 0.219 RESID 619 (L): CB 41.028 41.028 41.968 -0.940 RESID 619 (L): H 8.339 8.339 8.038 0.301 RESID 620 (R): N 118.253 118.253 119.100 -0.847 RESID 620 (R): C 175.160 175.160 178.656 -3.496 RESID 620 (R): CA 59.949 59.949 59.553 0.396 RESID 620 (R): CB 29.042 29.042 29.849 -0.807 RESID 620 (R): H 8.405 8.405 8.050 0.355 RESID 621 (S): N 114.318 114.318 114.499 -0.181 RESID 621 (S): C 174.152 174.152 176.396 -2.244 RESID 621 (S): CA 61.594 61.594 61.696 -0.102 RESID 621 (S): CB 62.577 62.577 63.097 -0.520 RESID 621 (S): H 7.862 7.862 7.555 0.307 RESID 622 (I): N 123.691 123.691 121.824 1.867 RESID 622 (I): C 175.893 175.893 177.565 -1.672 RESID 622 (I): CA 65.332 65.332 64.614 0.718 RESID 622 (I): CB 37.774 37.774 37.979 -0.205 RESID 622 (I): H 8.331 8.331 7.175 1.156 RESID 623 (I): N 121.094 121.094 121.423 -0.329 RESID 623 (I): C 174.404 174.404 177.553 -3.149 RESID 623 (I): CA 65.140 65.140 66.347 -1.207 RESID 623 (I): CB 37.267 37.267 37.760 -0.493 RESID 623 (I): H 8.351 8.351 7.782 0.569 RESID 624 (E): N 119.352 119.352 119.536 -0.184 RESID 624 (E): C 176.485 176.485 178.933 -2.448 RESID 624 (E): CA 59.415 59.415 59.878 -0.463 RESID 624 (E): CB 28.203 28.203 29.533 -1.330 RESID 624 (E): H 8.251 8.251 7.983 0.268 RESID 625 (T): N 116.447 116.447 116.602 -0.155 RESID 625 (T): C 173.560 173.560 176.572 -3.012 RESID 625 (T): CA 66.507 66.507 66.521 -0.014 RESID 625 (T): CB 68.259 68.259 68.819 -0.560 RESID 625 (T): H 8.202 8.202 7.483 0.719 RESID 626 (M): N 122.740 122.740 121.648 1.092 RESID 626 (M): C 175.444 175.444 177.860 -2.416 RESID 626 (M): CA 59.415 59.415 59.169 0.246 RESID 626 (M): CB 32.915 32.915 32.598 0.317 RESID 626 (M): H 8.495 8.495 8.409 0.086 RESID 627 (K): N 120.543 120.543 119.909 0.634 RESID 627 (K): C 176.080 176.080 178.808 -2.728 RESID 627 (K): CA 59.971 59.971 60.162 -0.191 RESID 627 (K): CB 31.955 31.955 32.313 -0.358 RESID 627 (K): H 8.580 8.580 7.897 0.683 RESID 628 (D): N 119.427 119.427 119.380 0.047 RESID 628 (D): C 175.236 175.236 178.890 -3.654 RESID 628 (D): CA 57.490 57.490 57.545 -0.055 RESID 628 (D): CB 40.839 40.839 40.849 -0.010 RESID 628 (D): H 7.762 7.762 7.855 -0.093 RESID 629 (Q): N 119.617 119.617 119.135 0.482 RESID 629 (Q): CA 58.891 58.891 59.363 -0.472 RESID 629 (Q): CB 27.688 27.688 28.905 -1.217 RESID 629 (Q): H 8.456 8.456 8.199 0.257 RESID 630 (Q): N 119.192 119.192 118.451 0.741 RESID 630 (Q): C 174.973 174.973 178.301 -3.328 RESID 630 (Q): CA 59.140 59.140 58.478 0.662 RESID 630 (Q): CB 27.563 27.563 28.258 -0.695 RESID 630 (Q): H 8.548 8.548 8.046 0.502 RESID 631 (K): N 118.024 118.024 120.545 -2.521 RESID 631 (K): C 176.222 176.222 179.331 -3.109 RESID 631 (K): CA 59.409 59.409 59.492 -0.083 RESID 631 (K): CB 31.684 31.684 32.376 -0.692 RESID 631 (K): H 7.722 7.722 7.822 -0.100 RESID 632 (R): N 118.369 118.369 118.964 -0.595 RESID 632 (R): C 176.156 176.156 178.719 -2.563 RESID 632 (R): CA 59.409 59.409 59.600 -0.191 RESID 632 (R): CB 29.624 29.624 30.156 -0.532 RESID 632 (R): H 7.773 7.773 7.800 -0.027 RESID 633 (E): N 119.542 119.542 120.057 -0.515 RESID 633 (E): C 175.883 175.883 179.292 -3.409 RESID 633 (E): CA 59.014 59.014 59.584 -0.570 RESID 633 (E): CB 28.284 28.284 29.721 -1.437 RESID 633 (E): H 8.391 8.391 7.812 0.579 RESID 634 (I): N 119.324 119.324 116.772 2.552 RESID 634 (I): C 174.437 174.437 177.431 -2.994 RESID 634 (I): CA 63.516 63.516 64.794 -1.278 RESID 634 (I): CB 35.626 35.626 37.557 -1.931 RESID 634 (I): H 8.363 8.363 8.099 0.264 RESID 635 (K): N 119.273 119.273 121.013 -1.740 RESID 635 (K): C 176.397 176.397 178.998 -2.601 RESID 635 (K): CA 59.858 59.858 59.967 -0.109 RESID 635 (K): CB 31.484 31.484 32.145 -0.661 RESID 635 (K): H 7.844 7.844 7.860 -0.016 RESID 636 (Q): N 119.213 119.213 118.405 0.808 RESID 636 (Q): C 175.532 175.532 178.759 -3.227 RESID 636 (Q): CA 58.878 58.878 58.820 0.058 RESID 636 (Q): CB 27.688 27.688 28.669 -0.981 RESID 636 (Q): H 7.894 7.894 7.936 -0.042 RESID 637 (L): N 121.234 121.234 121.609 -0.375 RESID 637 (L): C 175.937 175.937 178.852 -2.915 RESID 637 (L): CA 58.486 58.486 58.143 0.343 RESID 637 (L): CB 41.412 41.412 42.057 -0.645 RESID 637 (L): H 8.093 8.093 7.674 0.419 RESID 638 (L): N 118.970 118.970 119.126 -0.156 RESID 638 (L): C 176.912 176.912 178.954 -2.042 RESID 638 (L): CA 58.051 58.051 58.198 -0.147 RESID 638 (L): CB 40.846 40.846 41.670 -0.824 RESID 638 (L): H 8.795 8.795 8.400 0.395 RESID 639 (S): N 115.296 115.296 114.542 0.754 RESID 639 (S): C 174.130 174.130 176.551 -2.421 RESID 639 (S): CA 61.609 61.609 62.301 -0.692 RESID 639 (S): CB 62.457 62.457 62.966 -0.509 RESID 639 (S): H 8.145 8.145 7.896 0.249 RESID 640 (E): N 122.437 122.437 122.486 -0.049 RESID 640 (E): C 176.529 176.529 178.550 -2.021 RESID 640 (E): CA 59.157 59.157 59.011 0.146 RESID 640 (E): CB 28.003 28.003 29.738 -1.735 RESID 640 (E): H 8.123 8.123 7.747 0.376 RESID 641 (L): N 121.845 121.845 120.743 1.102 RESID 641 (L): C 175.718 175.718 178.645 -2.927 RESID 641 (L): CA 58.037 58.037 57.568 0.469 RESID 641 (L): CB 40.591 40.591 42.136 -1.545 RESID 641 (L): H 8.663 8.663 7.808 0.855 RESID 642 (D): N 120.749 120.749 119.064 1.685 RESID 642 (D): C 175.587 175.587 178.476 -2.889 RESID 642 (D): CA 57.772 57.772 57.712 0.060 RESID 642 (D): CB 40.312 40.312 40.715 -0.403 RESID 642 (D): H 8.527 8.527 8.082 0.445 RESID 643 (E): N 119.649 119.649 120.096 -0.447 RESID 643 (E): C 175.619 175.619 178.471 -2.852 RESID 643 (E): CA 58.956 58.956 59.612 -0.656 RESID 643 (E): CB 28.236 28.236 29.743 -1.507 RESID 643 (E): H 8.035 8.035 7.610 0.425 RESID 644 (E): N 118.804 118.804 119.366 -0.562 RESID 644 (E): C 176.102 176.102 179.127 -3.025 RESID 644 (E): CA 58.867 58.867 59.212 -0.345 RESID 644 (E): CB 27.909 27.909 29.592 -1.683 RESID 644 (E): H 8.024 8.024 7.706 0.318 RESID 645 (K): N 118.824 118.824 119.229 -0.405 RESID 645 (K): C 176.848 176.848 179.076 -2.228 RESID 645 (K): CA 60.234 60.234 59.635 0.599 RESID 645 (K): CB 31.593 31.593 32.344 -0.751 RESID 645 (K): H 7.889 7.889 7.731 0.158 RESID 646 (K): N 119.745 119.745 119.869 -0.124 RESID 646 (K): C 176.933 176.933 179.036 -2.103 RESID 646 (K): CA 60.264 60.264 59.127 1.137 RESID 646 (K): CB 31.437 31.437 32.308 -0.871 RESID 646 (K): H 8.042 8.042 7.623 0.419 RESID 647 (I): N 119.713 119.713 120.364 -0.651 RESID 647 (I): C 175.433 175.433 177.290 -1.857 RESID 647 (I): CA 64.886 64.886 64.266 0.619 RESID 647 (I): CB 37.714 37.714 38.098 -0.384 RESID 647 (I): H 8.038 8.038 7.919 0.119 RESID 648 (R): N 120.784 120.784 120.066 0.718 RESID 648 (R): C 174.721 174.721 178.670 -3.949 RESID 648 (R): CA 60.218 60.218 59.304 0.914 RESID 648 (R): H 8.121 8.121 8.014 0.107 RESID 649 (L): N 121.582 121.582 119.991 1.591 RESID 649 (L): C 176.573 176.573 178.572 -1.999 RESID 649 (L): CA 58.047 58.047 57.882 0.165 RESID 649 (L): CB 40.730 40.730 41.893 -1.163 RESID 649 (L): H 8.613 8.613 8.168 0.445 RESID 650 (R): N 119.686 119.686 118.396 1.290 RESID 650 (R): C 175.992 175.992 178.903 -2.911 RESID 650 (R): CA 59.145 59.145 59.496 -0.351 RESID 650 (R): CB 28.829 28.829 29.849 -1.020 RESID 650 (R): H 7.644 7.644 7.715 -0.071 RESID 651 (L): N 121.140 121.140 120.497 0.643 RESID 651 (L): C 175.433 175.433 178.332 -2.899 RESID 651 (L): CA 57.772 57.772 57.766 0.006 RESID 651 (L): CB 41.644 41.644 41.769 -0.125 RESID 651 (L): H 8.175 8.175 7.547 0.628 RESID 652 (Q): N 118.409 118.409 118.376 0.033 RESID 652 (Q): C 175.160 175.160 178.641 -3.481 RESID 652 (Q): CA 59.020 59.020 58.912 0.108 RESID 652 (Q): CB 28.517 28.517 28.325 0.192 RESID 652 (Q): H 8.686 8.686 7.683 1.003 RESID 653 (M): N 118.707 118.707 118.722 -0.015 RESID 653 (M): C 175.247 175.247 178.730 -3.483 RESID 653 (M): CA 60.242 60.242 57.527 2.715 RESID 653 (M): CB 31.589 31.589 31.871 -0.282 RESID 653 (M): H 7.883 7.883 7.781 0.102 RESID 654 (E): N 119.578 119.578 120.050 -0.472 RESID 654 (E): C 176.277 176.277 179.302 -3.025 RESID 654 (E): CA 59.145 59.145 59.178 -0.033 RESID 654 (E): CB 28.818 28.818 29.286 -0.468 RESID 654 (E): H 8.080 8.080 7.624 0.456 RESID 655 (V): N 119.714 119.714 119.972 -0.258 RESID 655 (V): C 174.218 174.218 177.985 -3.767 RESID 655 (V): CA 67.083 67.083 67.207 -0.124 RESID 655 (V): CB 30.702 30.702 31.272 -0.570 RESID 655 (V): H 8.620 8.620 8.213 0.407 RESID 656 (N): N 119.340 119.340 118.039 1.301 RESID 656 (N): CA 56.151 56.151 56.743 -0.592 RESID 656 (N): CB 37.274 37.274 38.282 -1.008 RESID 656 (N): H 8.353 8.353 8.001 0.352 RESID 657 (D): N 121.097 121.097 120.590 0.507 RESID 657 (D): C 176.091 176.091 178.451 -2.360 RESID 657 (D): CA 57.510 57.510 57.594 -0.084 RESID 657 (D): CB 39.460 39.460 40.721 -1.261 RESID 657 (D): H 8.103 8.103 7.545 0.558 RESID 658 (I): N 122.946 122.946 119.858 3.088 RESID 658 (I): C 174.218 174.218 178.215 -3.997 RESID 658 (I): CA 65.171 65.171 64.886 0.285 RESID 658 (I): CB 37.547 37.547 37.621 -0.074 RESID 658 (I): H 8.099 8.099 7.674 0.425 RESID 659 (K): N 118.621 118.621 120.225 -1.604 RESID 659 (K): C 176.255 176.255 179.210 -2.955 RESID 659 (K): CA 60.204 60.204 58.789 1.415 RESID 659 (K): CB 31.486 31.486 31.826 -0.340 RESID 659 (K): H 8.428 8.428 7.674 0.754 RESID 660 (K): N 117.734 117.734 119.720 -1.986 RESID 660 (K): C 175.806 175.806 178.979 -3.173 RESID 660 (K): CA 58.869 58.869 59.867 -0.998 RESID 660 (K): CB 31.618 31.618 32.416 -0.798 RESID 660 (K): H 7.809 7.809 7.926 -0.117 RESID 661 (A): N 122.152 122.152 121.525 0.627 RESID 661 (A): C 176.744 176.744 179.570 -2.826 RESID 661 (A): CA 54.060 54.060 54.828 -0.768 RESID 661 (A): CB 17.727 17.727 18.400 -0.673 RESID 661 (A): H 7.758 7.758 7.652 0.106 RESID 662 (L): N 117.559 117.559 119.246 -1.687 RESID 662 (L): C 174.864 174.864 178.694 -3.830 RESID 662 (L): CA 56.138 56.138 57.816 -1.678 RESID 662 (L): CB 41.646 41.646 42.122 -0.476 RESID 662 (L): H 7.898 7.898 8.163 -0.265 RESID 663 (Q): N 117.521 117.521 117.953 -0.432 RESID 663 (Q): C 173.002 173.002 177.716 -4.714 RESID 663 (Q): CA 56.399 56.399 57.761 -1.362 RESID 663 (Q): CB 28.458 28.458 29.286 -0.828 RESID 663 (Q): H 7.711 7.711 7.977 -0.266 RESID 664 (S): N 115.466 115.466 115.299 0.167 RESID 664 (S): C 170.285 170.285 174.868 -4.583 RESID 664 (S): CA 58.598 58.598 60.268 -1.670 RESID 664 (S): CB 63.777 63.777 63.582 0.195 RESID 664 (S): H 7.891 7.891 7.839 0.052 N HA C CA CB H RESID 594 (E): 0.929 ----- -3.885 -1.209 -0.343 -0.273 RESID 595 (G): 4.838 ----- -3.485 -0.109 ----- 0.542 RESID 596 (K): 2.381 ----- -3.913 -2.153 0.477 -0.007 RESID 597 (P): ----- ----- -3.018 -0.899 0.084 ----- RESID 598 (K): 4.561 ----- -2.697 0.813 0.939 0.630 RESID 599 (M): 1.811 ----- -3.999 -2.118 -0.355 -0.192 RESID 600 (E): 4.577 ----- -3.208 0.033 -0.798 0.581 RESID 601 (P): ----- ----- -2.642 0.429 -0.991 ----- RESID 602 (A): 1.584 ----- -3.095 0.771 -0.988 0.247 RESID 603 (A): 0.947 ----- -3.339 -0.507 -0.321 0.075 RESID 604 (S): -0.466 ----- -3.589 1.174 -0.285 0.024 RESID 605 (S): -4.368 ----- -4.147 -2.052 0.058 -0.471 RESID 606 (Q): 0.747 ----- -3.454 -1.073 -0.276 -0.314 RESID 607 (A): 0.736 ----- -2.554 -0.336 -0.507 -0.100 RESID 608 (A): -0.699 ----- -2.273 -0.390 -0.173 0.246 RESID 609 (V): -0.631 ----- -3.727 -0.833 -0.040 0.195 RESID 610 (E): -0.599 ----- -2.781 -1.074 -1.190 0.039 RESID 611 (E): -0.115 ----- -3.222 -0.176 -1.332 -0.027 RESID 612 (L): -0.209 ----- -3.119 0.270 -0.143 -0.035 RESID 613 (R): 0.246 ----- -2.268 0.334 -0.675 0.052 RESID 614 (T): 2.791 ----- -3.560 -0.018 -0.028 -0.012 RESID 615 (Q): -0.582 ----- -2.657 0.098 -0.481 0.425 RESID 616 (V): -0.825 ----- -4.137 0.582 -0.567 0.373 RESID 617 (R): 1.133 ----- -2.357 0.693 -0.454 -0.185 RESID 618 (E): 0.660 ----- -3.044 -0.155 -1.039 0.479 RESID 619 (L): -1.270 ----- -3.171 0.219 -0.940 0.301 RESID 620 (R): -0.847 ----- -3.496 0.396 -0.807 0.355 RESID 621 (S): -0.181 ----- -2.244 -0.102 -0.520 0.307 RESID 622 (I): 1.867 ----- -1.672 0.718 -0.205 1.156 RESID 623 (I): -0.329 ----- -3.149 -1.207 -0.493 0.569 RESID 624 (E): -0.184 ----- -2.448 -0.463 -1.330 0.268 RESID 625 (T): -0.155 ----- -3.012 -0.014 -0.560 0.719 RESID 626 (M): 1.092 ----- -2.416 0.246 0.317 0.086 RESID 627 (K): 0.634 ----- -2.728 -0.191 -0.358 0.683 RESID 628 (D): 0.047 ----- -3.654 -0.055 -0.010 -0.093 RESID 629 (Q): 0.482 ----- ----- -0.472 -1.217 0.257 RESID 630 (Q): 0.741 ----- -3.328 0.662 -0.695 0.502 RESID 631 (K): -2.521 ----- -3.109 -0.083 -0.692 -0.100 RESID 632 (R): -0.595 ----- -2.563 -0.191 -0.532 -0.027 RESID 633 (E): -0.515 ----- -3.409 -0.570 -1.437 0.579 RESID 634 (I): 2.552 ----- -2.994 -1.278 -1.931 0.264 RESID 635 (K): -1.740 ----- -2.601 -0.109 -0.661 -0.016 RESID 636 (Q): 0.808 ----- -3.227 0.058 -0.981 -0.042 RESID 637 (L): -0.375 ----- -2.915 0.343 -0.645 0.419 RESID 638 (L): -0.156 ----- -2.042 -0.147 -0.824 0.395 RESID 639 (S): 0.754 ----- -2.421 -0.692 -0.509 0.249 RESID 640 (E): -0.049 ----- -2.021 0.146 -1.735 0.376 RESID 641 (L): 1.102 ----- -2.927 0.469 -1.545 0.855 RESID 642 (D): 1.685 ----- -2.889 0.060 -0.403 0.445 RESID 643 (E): -0.447 ----- -2.852 -0.656 -1.507 0.425 RESID 644 (E): -0.562 ----- -3.025 -0.345 -1.683 0.318 RESID 645 (K): -0.405 ----- -2.228 0.599 -0.751 0.158 RESID 646 (K): -0.124 ----- -2.103 1.137 -0.871 0.419 RESID 647 (I): -0.651 ----- -1.857 0.619 -0.384 0.119 RESID 648 (R): 0.718 ----- -3.949 0.914 ----- 0.107 RESID 649 (L): 1.591 ----- -1.999 0.165 -1.163 0.445 RESID 650 (R): 1.290 ----- -2.911 -0.351 -1.020 -0.071 RESID 651 (L): 0.643 ----- -2.899 0.006 -0.125 0.628 RESID 652 (Q): 0.033 ----- -3.481 0.108 0.192 1.003 RESID 653 (M): -0.015 ----- -3.483 2.715 -0.282 0.102 RESID 654 (E): -0.472 ----- -3.025 -0.033 -0.468 0.456 RESID 655 (V): -0.258 ----- -3.767 -0.124 -0.570 0.407 RESID 656 (N): 1.301 ----- ----- -0.592 -1.008 0.352 RESID 657 (D): 0.507 ----- -2.360 -0.084 -1.261 0.558 RESID 658 (I): 3.088 ----- -3.997 0.285 -0.074 0.425 RESID 659 (K): -1.604 ----- -2.955 1.415 -0.340 0.754 RESID 660 (K): -1.986 ----- -3.173 -0.998 -0.798 -0.117 RESID 661 (A): 0.627 ----- -2.826 -0.768 -0.673 0.106 RESID 662 (L): -1.687 ----- -3.830 -1.678 -0.476 -0.265 RESID 663 (Q): -0.432 ----- -4.714 -1.362 -0.828 -0.266 RESID 664 (S): 0.167 ----- -4.583 -1.670 0.195 0.052 DATA CS_STAT_INFO N RMS: 1.554 ppm Count: 70 Average Difference: -0.342 +/- 1.527 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 70 Average Difference: 3.070 +/- 0.663 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 72 Average Difference: 0.143 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 70 Average Difference: 0.631 +/- 0.568 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 70 Average Difference: -0.244 +/- 0.323 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 123.506 -0.721 RESID 593 (M): C 172.571 172.571 175.067 -2.496 RESID 593 (M): CA 55.315 55.315 55.402 -0.087 RESID 593 (M): CB 32.362 32.362 35.074 -2.712 RESID 593 (M): H 8.561 8.561 8.357 0.204 RESID 594 (E): N 122.917 122.917 124.781 -1.864 RESID 594 (E): C 173.462 173.462 177.511 -4.049 RESID 594 (E): CA 56.350 56.350 58.165 -1.815 RESID 594 (E): CB 29.674 29.674 29.918 -0.244 RESID 594 (E): H 8.539 8.539 8.747 -0.208 RESID 595 (G): N 109.978 109.978 111.770 -1.792 RESID 595 (G): C 170.285 170.285 174.230 -3.945 RESID 595 (G): CA 44.822 44.822 44.730 0.092 RESID 595 (G): H 8.387 8.387 8.569 -0.182 RESID 596 (K): N 121.849 121.849 122.022 -0.173 RESID 596 (K): C 171.403 171.403 174.329 -2.926 RESID 596 (K): CA 53.942 53.942 53.674 0.268 RESID 596 (K): CB 31.959 31.959 33.937 -1.978 RESID 596 (K): H 8.137 8.137 7.841 0.296 RESID 597 (P): C 173.560 173.560 176.213 -2.653 RESID 597 (P): CA 62.855 62.855 62.645 0.210 RESID 597 (P): CB 32.387 32.387 32.028 0.359 RESID 598 (K): N 121.659 121.659 125.414 -3.755 RESID 598 (K): C 173.209 173.209 175.893 -2.684 RESID 598 (K): CA 56.286 56.286 56.079 0.207 RESID 598 (K): CB 32.387 32.387 34.267 -1.880 RESID 598 (K): H 8.382 8.382 8.480 -0.098 RESID 599 (M): N 121.884 121.884 125.303 -3.419 RESID 599 (M): C 172.476 172.476 175.570 -3.094 RESID 599 (M): CA 55.038 55.038 55.304 -0.266 RESID 599 (M): CB 32.708 32.708 32.422 0.286 RESID 599 (M): H 8.321 8.321 8.922 -0.601 RESID 600 (E): N 124.028 124.028 122.016 2.012 RESID 600 (E): C 171.293 171.293 174.932 -3.639 RESID 600 (E): CA 53.952 53.952 57.092 -3.140 RESID 600 (E): CB 28.933 28.933 29.122 -0.189 RESID 600 (E): H 8.456 8.456 8.689 -0.233 RESID 601 (P): C 173.683 173.683 175.680 -1.997 RESID 601 (P): CA 63.104 63.104 62.791 0.313 RESID 601 (P): CB 31.571 31.571 31.899 -0.328 RESID 602 (A): N 123.810 123.810 126.188 -2.378 RESID 602 (A): C 174.973 174.973 176.288 -1.315 RESID 602 (A): CA 52.579 52.579 51.672 0.907 RESID 602 (A): CB 18.396 18.396 19.762 -1.366 RESID 602 (A): H 8.446 8.446 8.384 0.062 RESID 603 (A): N 123.060 123.060 125.495 -2.435 RESID 603 (A): C 174.957 174.957 177.237 -2.280 RESID 603 (A): CA 52.831 52.831 51.964 0.867 RESID 603 (A): CB 18.511 18.511 19.662 -1.151 RESID 603 (A): H 8.331 8.331 7.994 0.337 RESID 604 (S): N 113.944 113.944 115.751 -1.807 RESID 604 (S): C 172.290 172.290 176.831 -4.541 RESID 604 (S): CA 58.565 58.565 61.148 -2.583 RESID 604 (S): CB 63.553 63.553 63.189 0.364 RESID 604 (S): H 8.191 8.191 8.621 -0.430 RESID 605 (S): N 118.421 118.421 115.764 2.657 RESID 605 (S): C 172.251 172.251 176.583 -4.332 RESID 605 (S): CA 59.674 59.674 60.588 -0.914 RESID 605 (S): CB 63.467 63.467 63.099 0.368 RESID 605 (S): H 8.442 8.442 8.228 0.214 RESID 606 (Q): N 121.762 121.762 119.626 2.136 RESID 606 (Q): C 174.393 174.393 177.972 -3.579 RESID 606 (Q): CA 57.781 57.781 57.849 -0.068 RESID 606 (Q): CB 27.901 27.901 28.359 -0.458 RESID 606 (Q): H 8.361 8.361 8.352 0.009 RESID 607 (A): N 122.525 122.525 122.099 0.426 RESID 607 (A): C 176.737 176.737 179.215 -2.478 RESID 607 (A): CA 54.398 54.398 54.934 -0.536 RESID 607 (A): CB 17.591 17.591 18.084 -0.493 RESID 607 (A): H 8.189 8.189 7.727 0.462 RESID 608 (A): N 121.011 121.011 120.365 0.646 RESID 608 (A): C 177.306 177.306 179.605 -2.299 RESID 608 (A): CA 54.499 54.499 54.965 -0.466 RESID 608 (A): CB 18.152 18.152 18.250 -0.098 RESID 608 (A): H 8.054 8.054 7.579 0.475 RESID 609 (V): N 117.809 117.809 117.504 0.305 RESID 609 (V): C 174.481 174.481 178.014 -3.533 RESID 609 (V): CA 66.272 66.272 66.915 -0.643 RESID 609 (V): CB 30.991 30.991 31.210 -0.219 RESID 609 (V): H 7.884 7.884 7.484 0.400 RESID 610 (E): N 119.578 119.578 119.820 -0.242 RESID 610 (E): C 176.189 176.189 178.620 -2.431 RESID 610 (E): CA 58.981 58.981 59.566 -0.585 RESID 610 (E): CB 28.249 28.249 29.172 -0.923 RESID 610 (E): H 8.050 8.050 7.616 0.434 RESID 611 (E): N 119.896 119.896 120.175 -0.279 RESID 611 (E): C 176.102 176.102 179.194 -3.092 RESID 611 (E): CA 59.065 59.065 59.157 -0.092 RESID 611 (E): CB 28.407 28.407 29.637 -1.230 RESID 611 (E): H 8.084 8.084 7.495 0.589 RESID 612 (L): N 120.255 120.255 120.190 0.065 RESID 612 (L): C 175.499 175.499 179.168 -3.669 RESID 612 (L): CA 57.766 57.766 57.751 0.015 RESID 612 (L): CB 41.673 41.673 41.824 -0.151 RESID 612 (L): H 7.890 7.890 7.744 0.146 RESID 613 (R): N 119.566 119.566 119.071 0.495 RESID 613 (R): C 176.375 176.375 178.042 -1.667 RESID 613 (R): CA 60.238 60.238 60.447 -0.209 RESID 613 (R): CB 29.383 29.383 30.080 -0.697 RESID 613 (R): H 8.664 8.664 8.116 0.548 RESID 614 (T): N 116.563 116.563 113.782 2.781 RESID 614 (T): C 173.276 173.276 176.727 -3.451 RESID 614 (T): CA 66.523 66.523 66.166 0.357 RESID 614 (T): CB 68.157 68.157 68.223 -0.066 RESID 614 (T): H 8.094 8.094 7.342 0.752 RESID 615 (Q): N 121.133 121.133 121.600 -0.467 RESID 615 (Q): C 176.025 176.025 178.457 -2.432 RESID 615 (Q): CA 59.149 59.149 58.654 0.495 RESID 615 (Q): CB 28.249 28.249 28.772 -0.523 RESID 615 (Q): H 8.130 8.130 7.546 0.584 RESID 616 (V): N 119.974 119.974 120.666 -0.692 RESID 616 (V): C 174.130 174.130 177.966 -3.836 RESID 616 (V): CA 67.172 67.172 67.140 0.032 RESID 616 (V): CB 30.864 30.864 31.651 -0.787 RESID 616 (V): H 8.663 8.663 8.178 0.485 RESID 617 (R): N 120.178 120.178 119.177 1.001 RESID 617 (R): C 176.463 176.463 178.625 -2.162 RESID 617 (R): CA 59.903 59.903 59.672 0.231 RESID 617 (R): CB 29.226 29.226 29.832 -0.606 RESID 617 (R): H 7.942 7.942 7.627 0.315 RESID 618 (E): N 120.055 120.055 120.131 -0.076 RESID 618 (E): C 176.091 176.091 179.069 -2.978 RESID 618 (E): CA 59.107 59.107 59.080 0.027 RESID 618 (E): CB 28.470 28.470 29.511 -1.041 RESID 618 (E): H 8.206 8.206 7.568 0.638 RESID 619 (L): N 119.596 119.596 120.761 -1.165 RESID 619 (L): C 175.412 175.412 178.701 -3.289 RESID 619 (L): CA 57.792 57.792 57.954 -0.162 RESID 619 (L): CB 41.028 41.028 41.783 -0.755 RESID 619 (L): H 8.339 8.339 7.713 0.626 RESID 620 (R): N 118.253 118.253 119.382 -1.129 RESID 620 (R): C 175.160 175.160 178.583 -3.423 RESID 620 (R): CA 59.949 59.949 60.172 -0.223 RESID 620 (R): CB 29.042 29.042 30.302 -1.260 RESID 620 (R): H 8.405 8.405 7.766 0.639 RESID 621 (S): N 114.318 114.318 113.714 0.604 RESID 621 (S): C 174.152 174.152 176.631 -2.479 RESID 621 (S): CA 61.594 61.594 61.535 0.059 RESID 621 (S): CB 62.577 62.577 62.737 -0.160 RESID 621 (S): H 7.862 7.862 7.759 0.103 RESID 622 (I): N 123.691 123.691 123.115 0.576 RESID 622 (I): C 175.893 175.893 178.102 -2.209 RESID 622 (I): CA 65.332 65.332 64.735 0.597 RESID 622 (I): CB 37.774 37.774 38.236 -0.462 RESID 622 (I): H 8.331 8.331 7.042 1.289 RESID 623 (I): N 121.094 121.094 119.750 1.344 RESID 623 (I): C 174.404 174.404 178.128 -3.724 RESID 623 (I): CA 65.140 65.140 65.547 -0.407 RESID 623 (I): CB 37.267 37.267 37.335 -0.068 RESID 623 (I): H 8.351 8.351 7.660 0.691 RESID 624 (E): N 119.352 119.352 119.900 -0.548 RESID 624 (E): C 176.485 176.485 178.973 -2.488 RESID 624 (E): CA 59.415 59.415 60.021 -0.606 RESID 624 (E): CB 28.203 28.203 29.644 -1.441 RESID 624 (E): H 8.251 8.251 8.036 0.215 RESID 625 (T): N 116.447 116.447 112.757 3.690 RESID 625 (T): C 173.560 173.560 176.826 -3.266 RESID 625 (T): CA 66.507 66.507 65.852 0.655 RESID 625 (T): CB 68.259 68.259 68.636 -0.377 RESID 625 (T): H 8.202 8.202 7.918 0.284 RESID 626 (M): N 122.740 122.740 120.394 2.346 RESID 626 (M): C 175.444 175.444 178.275 -2.831 RESID 626 (M): CA 59.415 59.415 59.085 0.330 RESID 626 (M): CB 32.915 32.915 32.345 0.570 RESID 626 (M): H 8.495 8.495 7.894 0.601 RESID 627 (K): N 120.543 120.543 121.118 -0.575 RESID 627 (K): C 176.080 176.080 179.035 -2.955 RESID 627 (K): CA 59.971 59.971 59.754 0.217 RESID 627 (K): CB 31.955 31.955 32.126 -0.171 RESID 627 (K): H 8.580 8.580 8.004 0.576 RESID 628 (D): N 119.427 119.427 119.730 -0.303 RESID 628 (D): C 175.236 175.236 178.692 -3.456 RESID 628 (D): CA 57.490 57.490 57.278 0.212 RESID 628 (D): CB 40.839 40.839 40.579 0.260 RESID 628 (D): H 7.762 7.762 7.876 -0.114 RESID 629 (Q): N 119.617 119.617 119.638 -0.021 RESID 629 (Q): CA 58.891 58.891 58.992 -0.101 RESID 629 (Q): CB 27.688 27.688 28.686 -0.998 RESID 629 (Q): H 8.456 8.456 7.819 0.637 RESID 630 (Q): N 119.192 119.192 118.936 0.256 RESID 630 (Q): C 174.973 174.973 178.653 -3.680 RESID 630 (Q): CA 59.140 59.140 59.259 -0.119 RESID 630 (Q): CB 27.563 27.563 28.620 -1.057 RESID 630 (Q): H 8.548 8.548 7.908 0.640 RESID 631 (K): N 118.024 118.024 120.233 -2.209 RESID 631 (K): C 176.222 176.222 179.353 -3.131 RESID 631 (K): CA 59.409 59.409 58.897 0.513 RESID 631 (K): CB 31.684 31.684 32.079 -0.395 RESID 631 (K): H 7.722 7.722 7.994 -0.272 RESID 632 (R): N 118.369 118.369 119.755 -1.386 RESID 632 (R): C 176.156 176.156 178.821 -2.665 RESID 632 (R): CA 59.409 59.409 59.543 -0.134 RESID 632 (R): CB 29.624 29.624 30.074 -0.450 RESID 632 (R): H 7.773 7.773 8.051 -0.278 RESID 633 (E): N 119.542 119.542 119.741 -0.199 RESID 633 (E): C 175.883 175.883 179.281 -3.398 RESID 633 (E): CA 59.014 59.014 59.616 -0.602 RESID 633 (E): CB 28.284 28.284 29.561 -1.277 RESID 633 (E): H 8.391 8.391 7.719 0.672 RESID 634 (I): N 119.324 119.324 120.393 -1.069 RESID 634 (I): C 174.437 174.437 178.098 -3.661 RESID 634 (I): CA 63.516 63.516 65.228 -1.712 RESID 634 (I): CB 35.626 35.626 37.647 -2.021 RESID 634 (I): H 8.363 8.363 8.250 0.113 RESID 635 (K): N 119.273 119.273 119.817 -0.544 RESID 635 (K): C 176.397 176.397 179.385 -2.988 RESID 635 (K): CA 59.858 59.858 59.111 0.747 RESID 635 (K): CB 31.484 31.484 31.708 -0.224 RESID 635 (K): H 7.844 7.844 7.900 -0.056 RESID 636 (Q): N 119.213 119.213 119.228 -0.015 RESID 636 (Q): C 175.532 175.532 178.954 -3.422 RESID 636 (Q): CA 58.878 58.878 58.774 0.104 RESID 636 (Q): CB 27.688 27.688 28.683 -0.995 RESID 636 (Q): H 7.894 7.894 7.926 -0.032 RESID 637 (L): N 121.234 121.234 121.150 0.084 RESID 637 (L): C 175.937 175.937 179.036 -3.099 RESID 637 (L): CA 58.486 58.486 57.886 0.600 RESID 637 (L): CB 41.412 41.412 42.081 -0.669 RESID 637 (L): H 8.093 8.093 7.751 0.342 RESID 638 (L): N 118.970 118.970 118.895 0.075 RESID 638 (L): C 176.912 176.912 178.956 -2.044 RESID 638 (L): CA 58.051 58.051 58.427 -0.376 RESID 638 (L): CB 40.846 40.846 41.755 -0.909 RESID 638 (L): H 8.795 8.795 8.072 0.723 RESID 639 (S): N 115.296 115.296 114.347 0.949 RESID 639 (S): C 174.130 174.130 177.024 -2.894 RESID 639 (S): CA 61.609 61.609 61.677 -0.068 RESID 639 (S): CB 62.457 62.457 62.903 -0.446 RESID 639 (S): H 8.145 8.145 8.132 0.013 RESID 640 (E): N 122.437 122.437 123.666 -1.229 RESID 640 (E): C 176.529 176.529 179.007 -2.478 RESID 640 (E): CA 59.157 59.157 59.428 -0.271 RESID 640 (E): CB 28.003 28.003 29.508 -1.504 RESID 640 (E): H 8.123 8.123 7.702 0.421 RESID 641 (L): N 121.845 121.845 120.312 1.533 RESID 641 (L): C 175.718 175.718 178.634 -2.916 RESID 641 (L): CA 58.037 58.037 57.780 0.257 RESID 641 (L): CB 40.591 40.591 41.987 -1.396 RESID 641 (L): H 8.663 8.663 7.649 1.014 RESID 642 (D): N 120.749 120.749 119.357 1.392 RESID 642 (D): C 175.587 175.587 178.295 -2.708 RESID 642 (D): CA 57.772 57.772 57.779 -0.007 RESID 642 (D): CB 40.312 40.312 40.731 -0.419 RESID 642 (D): H 8.527 8.527 7.822 0.705 RESID 643 (E): N 119.649 119.649 119.650 -0.001 RESID 643 (E): C 175.619 175.619 178.710 -3.091 RESID 643 (E): CA 58.956 58.956 59.695 -0.739 RESID 643 (E): CB 28.236 28.236 29.716 -1.480 RESID 643 (E): H 8.035 8.035 7.772 0.263 RESID 644 (E): N 118.804 118.804 118.989 -0.185 RESID 644 (E): C 176.102 176.102 179.226 -3.124 RESID 644 (E): CA 58.867 58.867 59.398 -0.531 RESID 644 (E): CB 27.909 27.909 29.473 -1.564 RESID 644 (E): H 8.024 8.024 7.665 0.359 RESID 645 (K): N 118.824 118.824 119.093 -0.269 RESID 645 (K): C 176.848 176.848 179.068 -2.220 RESID 645 (K): CA 60.234 60.234 59.490 0.744 RESID 645 (K): CB 31.593 31.593 32.330 -0.737 RESID 645 (K): H 7.889 7.889 7.739 0.150 RESID 646 (K): N 119.745 119.745 119.701 0.044 RESID 646 (K): C 176.933 176.933 179.314 -2.381 RESID 646 (K): CA 60.264 60.264 59.548 0.716 RESID 646 (K): CB 31.437 31.437 32.450 -1.013 RESID 646 (K): H 8.042 8.042 7.745 0.297 RESID 647 (I): N 119.713 119.713 119.363 0.350 RESID 647 (I): C 175.433 175.433 177.897 -2.464 RESID 647 (I): CA 64.886 64.886 65.067 -0.181 RESID 647 (I): CB 37.714 37.714 37.682 0.032 RESID 647 (I): H 8.038 8.038 7.829 0.209 RESID 648 (R): N 120.784 120.784 120.572 0.212 RESID 648 (R): C 174.721 174.721 178.669 -3.948 RESID 648 (R): CA 60.218 60.218 59.526 0.692 RESID 648 (R): H 8.121 8.121 7.747 0.374 RESID 649 (L): N 121.582 121.582 119.031 2.551 RESID 649 (L): C 176.573 176.573 179.475 -2.902 RESID 649 (L): CA 58.047 58.047 58.115 -0.068 RESID 649 (L): CB 40.730 40.730 41.530 -0.800 RESID 649 (L): H 8.613 8.613 7.994 0.619 RESID 650 (R): N 119.686 119.686 118.328 1.358 RESID 650 (R): C 175.992 175.992 179.013 -3.021 RESID 650 (R): CA 59.145 59.145 59.271 -0.126 RESID 650 (R): CB 28.829 28.829 29.931 -1.102 RESID 650 (R): H 7.644 7.644 7.463 0.181 RESID 651 (L): N 121.140 121.140 121.217 -0.077 RESID 651 (L): C 175.433 175.433 178.525 -3.092 RESID 651 (L): CA 57.772 57.772 58.151 -0.379 RESID 651 (L): CB 41.644 41.644 41.931 -0.287 RESID 651 (L): H 8.175 8.175 7.741 0.434 RESID 652 (Q): N 118.409 118.409 118.081 0.328 RESID 652 (Q): C 175.160 175.160 178.528 -3.368 RESID 652 (Q): CA 59.020 59.020 59.182 -0.162 RESID 652 (Q): CB 28.517 28.517 28.804 -0.287 RESID 652 (Q): H 8.686 8.686 7.981 0.705 RESID 653 (M): N 118.707 118.707 118.346 0.361 RESID 653 (M): C 175.247 175.247 178.378 -3.131 RESID 653 (M): CA 60.242 60.242 59.205 1.037 RESID 653 (M): CB 31.589 31.589 32.243 -0.654 RESID 653 (M): H 7.883 7.883 7.811 0.072 RESID 654 (E): N 119.578 119.578 120.665 -1.087 RESID 654 (E): C 176.277 176.277 179.102 -2.825 RESID 654 (E): CA 59.145 59.145 60.094 -0.949 RESID 654 (E): CB 28.818 28.818 29.784 -0.966 RESID 654 (E): H 8.080 8.080 7.798 0.282 RESID 655 (V): N 119.714 119.714 119.315 0.399 RESID 655 (V): C 174.218 174.218 178.344 -4.126 RESID 655 (V): CA 67.083 67.083 66.269 0.814 RESID 655 (V): CB 30.702 30.702 31.208 -0.506 RESID 655 (V): H 8.620 8.620 7.884 0.736 RESID 656 (N): N 119.340 119.340 118.251 1.089 RESID 656 (N): CA 56.151 56.151 55.987 0.164 RESID 656 (N): CB 37.274 37.274 37.821 -0.547 RESID 656 (N): H 8.353 8.353 8.193 0.160 RESID 657 (D): N 121.097 121.097 120.936 0.161 RESID 657 (D): C 176.091 176.091 178.418 -2.327 RESID 657 (D): CA 57.510 57.510 57.389 0.121 RESID 657 (D): CB 39.460 39.460 41.183 -1.723 RESID 657 (D): H 8.103 8.103 8.074 0.029 RESID 658 (I): N 122.946 122.946 120.479 2.467 RESID 658 (I): C 174.218 174.218 177.262 -3.044 RESID 658 (I): CA 65.171 65.171 63.911 1.260 RESID 658 (I): CB 37.547 37.547 37.996 -0.449 RESID 658 (I): H 8.099 8.099 7.768 0.331 RESID 659 (K): N 118.621 118.621 120.634 -2.013 RESID 659 (K): C 176.255 176.255 178.549 -2.294 RESID 659 (K): CA 60.204 60.204 59.447 0.757 RESID 659 (K): CB 31.486 31.486 32.093 -0.607 RESID 659 (K): H 8.428 8.428 8.194 0.234 RESID 660 (K): N 117.734 117.734 119.225 -1.491 RESID 660 (K): C 175.806 175.806 179.101 -3.295 RESID 660 (K): CA 58.869 58.869 59.417 -0.548 RESID 660 (K): CB 31.618 31.618 32.298 -0.680 RESID 660 (K): H 7.809 7.809 7.673 0.136 RESID 661 (A): N 122.152 122.152 121.699 0.453 RESID 661 (A): C 176.744 176.744 179.554 -2.810 RESID 661 (A): CA 54.060 54.060 54.757 -0.697 RESID 661 (A): CB 17.727 17.727 18.279 -0.552 RESID 661 (A): H 7.758 7.758 7.512 0.246 RESID 662 (L): N 117.559 117.559 119.674 -2.115 RESID 662 (L): C 174.864 174.864 178.917 -4.053 RESID 662 (L): CA 56.138 56.138 57.917 -1.779 RESID 662 (L): CB 41.646 41.646 42.141 -0.495 RESID 662 (L): H 7.898 7.898 7.785 0.113 RESID 663 (Q): N 117.521 117.521 117.255 0.266 RESID 663 (Q): C 173.002 173.002 177.776 -4.774 RESID 663 (Q): CA 56.399 56.399 57.604 -1.205 RESID 663 (Q): CB 28.458 28.458 29.215 -0.757 RESID 663 (Q): H 7.711 7.711 7.919 -0.208 RESID 664 (S): N 115.466 115.466 114.587 0.879 RESID 664 (S): C 170.285 170.285 174.279 -3.994 RESID 664 (S): CA 58.598 58.598 60.540 -1.942 RESID 664 (S): CB 63.777 63.777 63.807 -0.030 RESID 664 (S): H 7.891 7.891 7.921 -0.030 N HA C CA CB H RESID 594 (E): -1.864 ----- -4.049 -1.815 -0.244 -0.208 RESID 595 (G): -1.792 ----- -3.945 0.092 ----- -0.182 RESID 596 (K): -0.173 ----- -2.926 0.268 -1.978 0.296 RESID 597 (P): ----- ----- -2.653 0.210 0.359 ----- RESID 598 (K): -3.755 ----- -2.684 0.207 -1.880 -0.098 RESID 599 (M): -3.419 ----- -3.094 -0.266 0.286 -0.601 RESID 600 (E): 2.012 ----- -3.639 -3.140 -0.189 -0.233 RESID 601 (P): ----- ----- -1.997 0.313 -0.328 ----- RESID 602 (A): -2.378 ----- -1.315 0.907 -1.366 0.062 RESID 603 (A): -2.435 ----- -2.280 0.867 -1.151 0.337 RESID 604 (S): -1.807 ----- -4.541 -2.583 0.364 -0.430 RESID 605 (S): 2.657 ----- -4.332 -0.914 0.368 0.214 RESID 606 (Q): 2.136 ----- -3.579 -0.068 -0.458 0.009 RESID 607 (A): 0.426 ----- -2.478 -0.536 -0.493 0.462 RESID 608 (A): 0.646 ----- -2.299 -0.466 -0.098 0.475 RESID 609 (V): 0.305 ----- -3.533 -0.643 -0.219 0.400 RESID 610 (E): -0.242 ----- -2.431 -0.585 -0.923 0.434 RESID 611 (E): -0.279 ----- -3.092 -0.092 -1.230 0.589 RESID 612 (L): 0.065 ----- -3.669 0.015 -0.151 0.146 RESID 613 (R): 0.495 ----- -1.667 -0.209 -0.697 0.548 RESID 614 (T): 2.781 ----- -3.451 0.357 -0.066 0.752 RESID 615 (Q): -0.467 ----- -2.432 0.495 -0.523 0.584 RESID 616 (V): -0.692 ----- -3.836 0.032 -0.787 0.485 RESID 617 (R): 1.001 ----- -2.162 0.231 -0.606 0.315 RESID 618 (E): -0.076 ----- -2.978 0.027 -1.041 0.638 RESID 619 (L): -1.165 ----- -3.289 -0.162 -0.755 0.626 RESID 620 (R): -1.129 ----- -3.423 -0.223 -1.260 0.639 RESID 621 (S): 0.604 ----- -2.479 0.059 -0.160 0.103 RESID 622 (I): 0.576 ----- -2.209 0.597 -0.462 1.289 RESID 623 (I): 1.344 ----- -3.724 -0.407 -0.068 0.691 RESID 624 (E): -0.548 ----- -2.488 -0.606 -1.441 0.215 RESID 625 (T): 3.690 ----- -3.266 0.655 -0.377 0.284 RESID 626 (M): 2.346 ----- -2.831 0.330 0.570 0.601 RESID 627 (K): -0.575 ----- -2.955 0.217 -0.171 0.576 RESID 628 (D): -0.303 ----- -3.456 0.212 0.260 -0.114 RESID 629 (Q): -0.021 ----- ----- -0.101 -0.998 0.637 RESID 630 (Q): 0.256 ----- -3.680 -0.119 -1.057 0.640 RESID 631 (K): -2.209 ----- -3.131 0.513 -0.395 -0.272 RESID 632 (R): -1.386 ----- -2.665 -0.134 -0.450 -0.278 RESID 633 (E): -0.199 ----- -3.398 -0.602 -1.277 0.672 RESID 634 (I): -1.069 ----- -3.661 -1.712 -2.021 0.113 RESID 635 (K): -0.544 ----- -2.988 0.747 -0.224 -0.056 RESID 636 (Q): -0.015 ----- -3.422 0.104 -0.995 -0.032 RESID 637 (L): 0.084 ----- -3.099 0.600 -0.669 0.342 RESID 638 (L): 0.075 ----- -2.044 -0.376 -0.909 0.723 RESID 639 (S): 0.949 ----- -2.894 -0.068 -0.446 0.013 RESID 640 (E): -1.229 ----- -2.478 -0.271 -1.504 0.421 RESID 641 (L): 1.533 ----- -2.916 0.257 -1.396 1.014 RESID 642 (D): 1.392 ----- -2.708 -0.007 -0.419 0.705 RESID 643 (E): -0.001 ----- -3.091 -0.739 -1.480 0.263 RESID 644 (E): -0.185 ----- -3.124 -0.531 -1.564 0.359 RESID 645 (K): -0.269 ----- -2.220 0.744 -0.737 0.150 RESID 646 (K): 0.044 ----- -2.381 0.716 -1.013 0.297 RESID 647 (I): 0.350 ----- -2.464 -0.181 0.032 0.209 RESID 648 (R): 0.212 ----- -3.948 0.692 ----- 0.374 RESID 649 (L): 2.551 ----- -2.902 -0.068 -0.800 0.619 RESID 650 (R): 1.358 ----- -3.021 -0.126 -1.102 0.181 RESID 651 (L): -0.077 ----- -3.092 -0.379 -0.287 0.434 RESID 652 (Q): 0.328 ----- -3.368 -0.162 -0.287 0.705 RESID 653 (M): 0.361 ----- -3.131 1.037 -0.654 0.072 RESID 654 (E): -1.087 ----- -2.825 -0.949 -0.966 0.282 RESID 655 (V): 0.399 ----- -4.126 0.814 -0.506 0.736 RESID 656 (N): 1.089 ----- ----- 0.164 -0.547 0.160 RESID 657 (D): 0.161 ----- -2.327 0.121 -1.723 0.029 RESID 658 (I): 2.467 ----- -3.044 1.260 -0.449 0.331 RESID 659 (K): -2.013 ----- -2.294 0.757 -0.607 0.234 RESID 660 (K): -1.491 ----- -3.295 -0.548 -0.680 0.136 RESID 661 (A): 0.453 ----- -2.810 -0.697 -0.552 0.246 RESID 662 (L): -2.115 ----- -4.053 -1.779 -0.495 0.113 RESID 663 (Q): 0.266 ----- -4.774 -1.205 -0.757 -0.208 RESID 664 (S): 0.879 ----- -3.994 -1.942 -0.030 -0.030 DATA CS_STAT_INFO N RMS: 1.431 ppm Count: 70 Average Difference: 0.021 +/- 1.441 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.118 ppm Count: 70 Average Difference: 3.044 +/- 0.682 ppm DATA CS_STAT_INFO CA RMS: 0.811 ppm Count: 72 Average Difference: 0.151 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 70 Average Difference: 0.680 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 70 Average Difference: -0.292 +/- 0.345 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 123.534 -0.749 RESID 593 (M): C 172.571 172.571 175.257 -2.686 RESID 593 (M): CA 55.315 55.315 55.125 0.190 RESID 593 (M): CB 32.362 32.362 34.612 -2.250 RESID 593 (M): H 8.561 8.561 8.467 0.094 RESID 594 (E): N 122.917 122.917 125.597 -2.680 RESID 594 (E): C 173.462 173.462 177.134 -3.672 RESID 594 (E): CA 56.350 56.350 57.792 -1.442 RESID 594 (E): CB 29.674 29.674 29.914 -0.240 RESID 594 (E): H 8.539 8.539 8.898 -0.359 RESID 595 (G): N 109.978 109.978 112.593 -2.615 RESID 595 (G): C 170.285 170.285 174.276 -3.991 RESID 595 (G): CA 44.822 44.822 44.754 0.068 RESID 595 (G): H 8.387 8.387 8.645 -0.258 RESID 596 (K): N 121.849 121.849 122.767 -0.918 RESID 596 (K): C 171.403 171.403 174.270 -2.867 RESID 596 (K): CA 53.942 53.942 53.830 0.112 RESID 596 (K): CB 31.959 31.959 33.930 -1.971 RESID 596 (K): H 8.137 8.137 7.725 0.412 RESID 597 (P): C 173.560 173.560 175.942 -2.382 RESID 597 (P): CA 62.855 62.855 62.682 0.173 RESID 597 (P): CB 32.387 32.387 32.665 -0.278 RESID 598 (K): N 121.659 121.659 121.082 0.577 RESID 598 (K): C 173.209 173.209 175.582 -2.373 RESID 598 (K): CA 56.286 56.286 56.500 -0.214 RESID 598 (K): CB 32.387 32.387 34.809 -2.422 RESID 598 (K): H 8.382 8.382 8.315 0.067 RESID 599 (M): N 121.884 121.884 122.377 -0.493 RESID 599 (M): C 172.476 172.476 175.829 -3.353 RESID 599 (M): CA 55.038 55.038 55.512 -0.474 RESID 599 (M): CB 32.708 32.708 33.078 -0.370 RESID 599 (M): H 8.321 8.321 8.562 -0.241 RESID 600 (E): N 124.028 124.028 120.958 3.070 RESID 600 (E): C 171.293 171.293 175.411 -4.118 RESID 600 (E): CA 53.952 53.952 57.899 -3.947 RESID 600 (E): CB 28.933 28.933 28.999 -0.066 RESID 600 (E): H 8.456 8.456 8.411 0.045 RESID 601 (P): C 173.683 173.683 175.730 -2.047 RESID 601 (P): CA 63.104 63.104 62.764 0.340 RESID 601 (P): CB 31.571 31.571 31.546 0.025 RESID 602 (A): N 123.810 123.810 126.866 -3.056 RESID 602 (A): C 174.973 174.973 176.611 -1.638 RESID 602 (A): CA 52.579 52.579 51.967 0.612 RESID 602 (A): CB 18.396 18.396 19.344 -0.948 RESID 602 (A): H 8.446 8.446 8.342 0.104 RESID 603 (A): N 123.060 123.060 126.064 -3.004 RESID 603 (A): C 174.957 174.957 177.354 -2.397 RESID 603 (A): CA 52.831 52.831 51.719 1.112 RESID 603 (A): CB 18.511 18.511 20.132 -1.621 RESID 603 (A): H 8.331 8.331 8.074 0.257 RESID 604 (S): N 113.944 113.944 115.964 -2.020 RESID 604 (S): C 172.290 172.290 176.619 -4.329 RESID 604 (S): CA 58.565 58.565 60.865 -2.300 RESID 604 (S): CB 63.553 63.553 63.236 0.317 RESID 604 (S): H 8.191 8.191 8.637 -0.446 RESID 605 (S): N 118.421 118.421 115.900 2.521 RESID 605 (S): C 172.251 172.251 176.621 -4.370 RESID 605 (S): CA 59.674 59.674 60.522 -0.848 RESID 605 (S): CB 63.467 63.467 62.981 0.486 RESID 605 (S): H 8.442 8.442 8.198 0.244 RESID 606 (Q): N 121.762 121.762 119.803 1.959 RESID 606 (Q): C 174.393 174.393 177.515 -3.122 RESID 606 (Q): CA 57.781 57.781 57.465 0.316 RESID 606 (Q): CB 27.901 27.901 28.517 -0.617 RESID 606 (Q): H 8.361 8.361 7.544 0.817 RESID 607 (A): N 122.525 122.525 122.103 0.422 RESID 607 (A): C 176.737 176.737 178.968 -2.231 RESID 607 (A): CA 54.398 54.398 55.219 -0.821 RESID 607 (A): CB 17.591 17.591 18.062 -0.471 RESID 607 (A): H 8.189 8.189 7.621 0.568 RESID 608 (A): N 121.011 121.011 120.419 0.592 RESID 608 (A): C 177.306 177.306 179.656 -2.350 RESID 608 (A): CA 54.499 54.499 54.921 -0.422 RESID 608 (A): CB 18.152 18.152 17.953 0.199 RESID 608 (A): H 8.054 8.054 8.083 -0.029 RESID 609 (V): N 117.809 117.809 118.885 -1.076 RESID 609 (V): C 174.481 174.481 178.194 -3.713 RESID 609 (V): CA 66.272 66.272 66.163 0.109 RESID 609 (V): CB 30.991 30.991 31.265 -0.274 RESID 609 (V): H 7.884 7.884 7.257 0.627 RESID 610 (E): N 119.578 119.578 119.094 0.484 RESID 610 (E): C 176.189 176.189 178.785 -2.596 RESID 610 (E): CA 58.981 58.981 59.707 -0.726 RESID 610 (E): CB 28.249 28.249 28.908 -0.659 RESID 610 (E): H 8.050 8.050 7.662 0.388 RESID 611 (E): N 119.896 119.896 120.703 -0.807 RESID 611 (E): C 176.102 176.102 179.130 -3.028 RESID 611 (E): CA 59.065 59.065 59.271 -0.206 RESID 611 (E): CB 28.407 28.407 29.572 -1.165 RESID 611 (E): H 8.084 8.084 7.563 0.521 RESID 612 (L): N 120.255 120.255 119.589 0.666 RESID 612 (L): C 175.499 175.499 179.195 -3.696 RESID 612 (L): CA 57.766 57.766 57.578 0.188 RESID 612 (L): CB 41.673 41.673 41.826 -0.153 RESID 612 (L): H 7.890 7.890 7.781 0.109 RESID 613 (R): N 119.566 119.566 119.581 -0.015 RESID 613 (R): C 176.375 176.375 178.371 -1.996 RESID 613 (R): CA 60.238 60.238 60.142 0.096 RESID 613 (R): CB 29.383 29.383 30.165 -0.782 RESID 613 (R): H 8.664 8.664 7.987 0.677 RESID 614 (T): N 116.563 116.563 115.920 0.643 RESID 614 (T): C 173.276 173.276 176.867 -3.591 RESID 614 (T): CA 66.523 66.523 66.574 -0.051 RESID 614 (T): CB 68.157 68.157 68.268 -0.111 RESID 614 (T): H 8.094 8.094 7.945 0.149 RESID 615 (Q): N 121.133 121.133 121.622 -0.489 RESID 615 (Q): C 176.025 176.025 178.407 -2.382 RESID 615 (Q): CA 59.149 59.149 58.962 0.187 RESID 615 (Q): CB 28.249 28.249 28.825 -0.576 RESID 615 (Q): H 8.130 8.130 7.598 0.532 RESID 616 (V): N 119.974 119.974 120.863 -0.889 RESID 616 (V): C 174.130 174.130 177.959 -3.829 RESID 616 (V): CA 67.172 67.172 67.197 -0.025 RESID 616 (V): CB 30.864 30.864 31.625 -0.761 RESID 616 (V): H 8.663 8.663 8.278 0.385 RESID 617 (R): N 120.178 120.178 119.027 1.151 RESID 617 (R): C 176.463 176.463 178.852 -2.389 RESID 617 (R): CA 59.903 59.903 59.830 0.074 RESID 617 (R): CB 29.226 29.226 30.030 -0.804 RESID 617 (R): H 7.942 7.942 7.864 0.078 RESID 618 (E): N 120.055 120.055 119.598 0.457 RESID 618 (E): C 176.091 176.091 179.118 -3.027 RESID 618 (E): CA 59.107 59.107 59.147 -0.040 RESID 618 (E): CB 28.470 28.470 29.475 -1.005 RESID 618 (E): H 8.206 8.206 7.736 0.470 RESID 619 (L): N 119.596 119.596 120.959 -1.363 RESID 619 (L): C 175.412 175.412 178.778 -3.366 RESID 619 (L): CA 57.792 57.792 58.531 -0.739 RESID 619 (L): CB 41.028 41.028 41.903 -0.875 RESID 619 (L): H 8.339 8.339 8.176 0.163 RESID 620 (R): N 118.253 118.253 118.756 -0.503 RESID 620 (R): C 175.160 175.160 178.471 -3.311 RESID 620 (R): CA 59.949 59.949 59.960 -0.011 RESID 620 (R): CB 29.042 29.042 30.127 -1.085 RESID 620 (R): H 8.405 8.405 7.778 0.627 RESID 621 (S): N 114.318 114.318 114.995 -0.677 RESID 621 (S): C 174.152 174.152 176.750 -2.598 RESID 621 (S): CA 61.594 61.594 61.816 -0.222 RESID 621 (S): CB 62.577 62.577 62.806 -0.229 RESID 621 (S): H 7.862 7.862 7.668 0.194 RESID 622 (I): N 123.691 123.691 123.307 0.384 RESID 622 (I): C 175.893 175.893 178.290 -2.397 RESID 622 (I): CA 65.332 65.332 65.304 0.028 RESID 622 (I): CB 37.774 37.774 38.044 -0.270 RESID 622 (I): H 8.331 8.331 7.456 0.875 RESID 623 (I): N 121.094 121.094 119.970 1.124 RESID 623 (I): C 174.404 174.404 178.210 -3.806 RESID 623 (I): CA 65.140 65.140 65.537 -0.397 RESID 623 (I): CB 37.267 37.267 37.186 0.081 RESID 623 (I): H 8.351 8.351 7.747 0.604 RESID 624 (E): N 119.352 119.352 119.929 -0.577 RESID 624 (E): C 176.485 176.485 179.335 -2.850 RESID 624 (E): CA 59.415 59.415 60.002 -0.587 RESID 624 (E): CB 28.203 28.203 29.475 -1.272 RESID 624 (E): H 8.251 8.251 7.972 0.279 RESID 625 (T): N 116.447 116.447 114.003 2.444 RESID 625 (T): C 173.560 173.560 176.858 -3.298 RESID 625 (T): CA 66.507 66.507 65.803 0.704 RESID 625 (T): CB 68.259 68.259 68.690 -0.431 RESID 625 (T): H 8.202 8.202 7.892 0.310 RESID 626 (M): N 122.740 122.740 120.987 1.753 RESID 626 (M): C 175.444 175.444 178.278 -2.834 RESID 626 (M): CA 59.415 59.415 59.716 -0.301 RESID 626 (M): CB 32.915 32.915 32.382 0.533 RESID 626 (M): H 8.495 8.495 8.439 0.056 RESID 627 (K): N 120.543 120.543 120.179 0.364 RESID 627 (K): C 176.080 176.080 179.052 -2.972 RESID 627 (K): CA 59.971 59.971 59.612 0.359 RESID 627 (K): CB 31.955 31.955 32.076 -0.121 RESID 627 (K): H 8.580 8.580 8.022 0.558 RESID 628 (D): N 119.427 119.427 120.155 -0.728 RESID 628 (D): C 175.236 175.236 178.795 -3.559 RESID 628 (D): CA 57.490 57.490 57.394 0.096 RESID 628 (D): CB 40.839 40.839 40.490 0.348 RESID 628 (D): H 7.762 7.762 7.828 -0.066 RESID 629 (Q): N 119.617 119.617 119.898 -0.281 RESID 629 (Q): CA 58.891 58.891 59.247 -0.356 RESID 629 (Q): CB 27.688 27.688 28.765 -1.077 RESID 629 (Q): H 8.456 8.456 8.146 0.310 RESID 630 (Q): N 119.192 119.192 119.264 -0.072 RESID 630 (Q): C 174.973 174.973 178.661 -3.688 RESID 630 (Q): CA 59.140 59.140 59.376 -0.236 RESID 630 (Q): CB 27.563 27.563 28.643 -1.080 RESID 630 (Q): H 8.548 8.548 7.876 0.672 RESID 631 (K): N 118.024 118.024 119.870 -1.846 RESID 631 (K): C 176.222 176.222 179.371 -3.149 RESID 631 (K): CA 59.409 59.409 58.796 0.613 RESID 631 (K): CB 31.684 31.684 32.065 -0.381 RESID 631 (K): H 7.722 7.722 8.134 -0.412 RESID 632 (R): N 118.369 118.369 119.600 -1.231 RESID 632 (R): C 176.156 176.156 178.936 -2.780 RESID 632 (R): CA 59.409 59.409 59.442 -0.033 RESID 632 (R): CB 29.624 29.624 30.090 -0.466 RESID 632 (R): H 7.773 7.773 8.187 -0.414 RESID 633 (E): N 119.542 119.542 119.770 -0.228 RESID 633 (E): C 175.883 175.883 179.061 -3.178 RESID 633 (E): CA 59.014 59.014 59.535 -0.520 RESID 633 (E): CB 28.284 28.284 29.670 -1.386 RESID 633 (E): H 8.391 8.391 7.700 0.691 RESID 634 (I): N 119.324 119.324 121.095 -1.771 RESID 634 (I): C 174.437 174.437 177.904 -3.467 RESID 634 (I): CA 63.516 63.516 65.694 -2.178 RESID 634 (I): CB 35.626 35.626 37.824 -2.198 RESID 634 (I): H 8.363 8.363 8.327 0.036 RESID 635 (K): N 119.273 119.273 118.956 0.317 RESID 635 (K): C 176.397 176.397 179.351 -2.954 RESID 635 (K): CA 59.858 59.858 59.521 0.337 RESID 635 (K): CB 31.484 31.484 31.730 -0.246 RESID 635 (K): H 7.844 7.844 7.991 -0.147 RESID 636 (Q): N 119.213 119.213 119.075 0.138 RESID 636 (Q): C 175.532 175.532 178.815 -3.283 RESID 636 (Q): CA 58.878 58.878 58.953 -0.076 RESID 636 (Q): CB 27.688 27.688 28.669 -0.981 RESID 636 (Q): H 7.894 7.894 7.732 0.162 RESID 637 (L): N 121.234 121.234 120.921 0.313 RESID 637 (L): C 175.937 175.937 179.038 -3.101 RESID 637 (L): CA 58.486 58.486 58.185 0.301 RESID 637 (L): CB 41.412 41.412 41.999 -0.587 RESID 637 (L): H 8.093 8.093 7.802 0.291 RESID 638 (L): N 118.970 118.970 119.053 -0.083 RESID 638 (L): C 176.912 176.912 178.961 -2.049 RESID 638 (L): CA 58.051 58.051 58.472 -0.421 RESID 638 (L): CB 40.846 40.846 41.610 -0.764 RESID 638 (L): H 8.795 8.795 8.157 0.638 RESID 639 (S): N 115.296 115.296 114.698 0.598 RESID 639 (S): C 174.130 174.130 177.153 -3.023 RESID 639 (S): CA 61.609 61.609 61.967 -0.358 RESID 639 (S): CB 62.457 62.457 62.912 -0.455 RESID 639 (S): H 8.145 8.145 8.200 -0.055 RESID 640 (E): N 122.437 122.437 123.420 -0.983 RESID 640 (E): C 176.529 176.529 179.051 -2.522 RESID 640 (E): CA 59.157 59.157 59.326 -0.169 RESID 640 (E): CB 28.003 28.003 29.401 -1.398 RESID 640 (E): H 8.123 8.123 7.751 0.372 RESID 641 (L): N 121.845 121.845 121.037 0.808 RESID 641 (L): C 175.718 175.718 178.542 -2.824 RESID 641 (L): CA 58.037 58.037 58.035 0.002 RESID 641 (L): CB 40.591 40.591 42.089 -1.498 RESID 641 (L): H 8.663 8.663 8.068 0.595 RESID 642 (D): N 120.749 120.749 118.898 1.851 RESID 642 (D): C 175.587 175.587 178.523 -2.936 RESID 642 (D): CA 57.772 57.772 58.421 -0.649 RESID 642 (D): CB 40.312 40.312 40.748 -0.436 RESID 642 (D): H 8.527 8.527 8.182 0.345 RESID 643 (E): N 119.649 119.649 119.858 -0.209 RESID 643 (E): C 175.619 175.619 178.547 -2.928 RESID 643 (E): CA 58.956 58.956 59.557 -0.601 RESID 643 (E): CB 28.236 28.236 29.759 -1.523 RESID 643 (E): H 8.035 8.035 7.651 0.384 RESID 644 (E): N 118.804 118.804 119.056 -0.252 RESID 644 (E): C 176.102 176.102 179.207 -3.105 RESID 644 (E): CA 58.867 58.867 59.419 -0.552 RESID 644 (E): CB 27.909 27.909 29.487 -1.578 RESID 644 (E): H 8.024 8.024 7.784 0.240 RESID 645 (K): N 118.824 118.824 118.717 0.107 RESID 645 (K): C 176.848 176.848 179.147 -2.299 RESID 645 (K): CA 60.234 60.234 59.283 0.951 RESID 645 (K): CB 31.593 31.593 32.291 -0.698 RESID 645 (K): H 7.889 7.889 7.622 0.267 RESID 646 (K): N 119.745 119.745 120.035 -0.290 RESID 646 (K): C 176.933 176.933 179.139 -2.206 RESID 646 (K): CA 60.264 60.264 59.432 0.832 RESID 646 (K): CB 31.437 31.437 32.468 -1.031 RESID 646 (K): H 8.042 8.042 7.399 0.643 RESID 647 (I): N 119.713 119.713 119.795 -0.082 RESID 647 (I): C 175.433 175.433 177.987 -2.554 RESID 647 (I): CA 64.886 64.886 65.395 -0.509 RESID 647 (I): CB 37.714 37.714 37.777 -0.063 RESID 647 (I): H 8.038 8.038 7.729 0.309 RESID 648 (R): N 120.784 120.784 119.899 0.885 RESID 648 (R): C 174.721 174.721 178.761 -4.040 RESID 648 (R): CA 60.218 60.218 59.255 0.962 RESID 648 (R): H 8.121 8.121 7.849 0.272 RESID 649 (L): N 121.582 121.582 119.181 2.401 RESID 649 (L): C 176.573 176.573 179.243 -2.670 RESID 649 (L): CA 58.047 58.047 57.947 0.100 RESID 649 (L): CB 40.730 40.730 41.626 -0.896 RESID 649 (L): H 8.613 8.613 7.690 0.923 RESID 650 (R): N 119.686 119.686 118.178 1.508 RESID 650 (R): C 175.992 175.992 178.812 -2.820 RESID 650 (R): CA 59.145 59.145 59.123 0.021 RESID 650 (R): CB 28.829 28.829 29.884 -1.054 RESID 650 (R): H 7.644 7.644 7.550 0.094 RESID 651 (L): N 121.140 121.140 121.377 -0.237 RESID 651 (L): C 175.433 175.433 178.645 -3.212 RESID 651 (L): CA 57.772 57.772 58.251 -0.479 RESID 651 (L): CB 41.644 41.644 41.971 -0.327 RESID 651 (L): H 8.175 8.175 7.790 0.385 RESID 652 (Q): N 118.409 118.409 118.046 0.363 RESID 652 (Q): C 175.160 175.160 178.323 -3.163 RESID 652 (Q): CA 59.020 59.020 59.078 -0.058 RESID 652 (Q): CB 28.517 28.517 28.752 -0.235 RESID 652 (Q): H 8.686 8.686 7.750 0.936 RESID 653 (M): N 118.707 118.707 118.956 -0.249 RESID 653 (M): C 175.247 175.247 178.499 -3.252 RESID 653 (M): CA 60.242 60.242 59.452 0.790 RESID 653 (M): CB 31.589 31.589 32.348 -0.759 RESID 653 (M): H 7.883 7.883 7.623 0.260 RESID 654 (E): N 119.578 119.578 120.363 -0.785 RESID 654 (E): C 176.277 176.277 179.011 -2.734 RESID 654 (E): CA 59.145 59.145 59.646 -0.501 RESID 654 (E): CB 28.818 28.818 29.814 -0.996 RESID 654 (E): H 8.080 8.080 7.794 0.286 RESID 655 (V): N 119.714 119.714 119.700 0.014 RESID 655 (V): C 174.218 174.218 178.359 -4.141 RESID 655 (V): CA 67.083 67.083 66.476 0.607 RESID 655 (V): CB 30.702 30.702 31.315 -0.613 RESID 655 (V): H 8.620 8.620 7.811 0.809 RESID 656 (N): N 119.340 119.340 117.520 1.820 RESID 656 (N): CA 56.151 56.151 56.302 -0.151 RESID 656 (N): CB 37.274 37.274 38.203 -0.929 RESID 656 (N): H 8.353 8.353 8.250 0.103 RESID 657 (D): N 121.097 121.097 121.029 0.068 RESID 657 (D): C 176.091 176.091 178.347 -2.256 RESID 657 (D): CA 57.510 57.510 57.447 0.063 RESID 657 (D): CB 39.460 39.460 41.108 -1.647 RESID 657 (D): H 8.103 8.103 7.817 0.286 RESID 658 (I): N 122.946 122.946 120.602 2.344 RESID 658 (I): C 174.218 174.218 177.318 -3.100 RESID 658 (I): CA 65.171 65.171 64.118 1.053 RESID 658 (I): CB 37.547 37.547 38.050 -0.503 RESID 658 (I): H 8.099 8.099 7.982 0.117 RESID 659 (K): N 118.621 118.621 120.503 -1.882 RESID 659 (K): C 176.255 176.255 178.698 -2.443 RESID 659 (K): CA 60.204 60.204 59.262 0.942 RESID 659 (K): CB 31.486 31.486 32.109 -0.623 RESID 659 (K): H 8.428 8.428 7.933 0.495 RESID 660 (K): N 117.734 117.734 119.693 -1.959 RESID 660 (K): C 175.806 175.806 179.040 -3.234 RESID 660 (K): CA 58.869 58.869 59.571 -0.702 RESID 660 (K): CB 31.618 31.618 32.416 -0.798 RESID 660 (K): H 7.809 7.809 7.802 0.007 RESID 661 (A): N 122.152 122.152 121.786 0.366 RESID 661 (A): C 176.744 176.744 179.397 -2.653 RESID 661 (A): CA 54.060 54.060 54.953 -0.893 RESID 661 (A): CB 17.727 17.727 18.344 -0.617 RESID 661 (A): H 7.758 7.758 7.564 0.194 RESID 662 (L): N 117.559 117.559 119.081 -1.522 RESID 662 (L): C 174.864 174.864 178.850 -3.986 RESID 662 (L): CA 56.138 56.138 57.770 -1.632 RESID 662 (L): CB 41.646 41.646 42.093 -0.446 RESID 662 (L): H 7.898 7.898 7.926 -0.028 RESID 663 (Q): N 117.521 117.521 117.372 0.149 RESID 663 (Q): C 173.002 173.002 177.690 -4.688 RESID 663 (Q): CA 56.399 56.399 57.924 -1.525 RESID 663 (Q): CB 28.458 28.458 29.192 -0.734 RESID 663 (Q): H 7.711 7.711 7.996 -0.285 RESID 664 (S): N 115.466 115.466 114.340 1.126 RESID 664 (S): C 170.285 170.285 174.355 -4.070 RESID 664 (S): CA 58.598 58.598 60.658 -2.060 RESID 664 (S): CB 63.777 63.777 63.813 -0.036 RESID 664 (S): H 7.891 7.891 7.762 0.129 N HA C CA CB H RESID 594 (E): -2.680 ----- -3.672 -1.442 -0.240 -0.359 RESID 595 (G): -2.615 ----- -3.991 0.068 ----- -0.258 RESID 596 (K): -0.918 ----- -2.867 0.112 -1.971 0.412 RESID 597 (P): ----- ----- -2.382 0.173 -0.278 ----- RESID 598 (K): 0.577 ----- -2.373 -0.214 -2.422 0.067 RESID 599 (M): -0.493 ----- -3.353 -0.474 -0.370 -0.241 RESID 600 (E): 3.070 ----- -4.118 -3.947 -0.066 0.045 RESID 601 (P): ----- ----- -2.047 0.340 0.025 ----- RESID 602 (A): -3.056 ----- -1.638 0.612 -0.948 0.104 RESID 603 (A): -3.004 ----- -2.397 1.112 -1.621 0.257 RESID 604 (S): -2.020 ----- -4.329 -2.300 0.317 -0.446 RESID 605 (S): 2.521 ----- -4.370 -0.848 0.486 0.244 RESID 606 (Q): 1.959 ----- -3.122 0.316 -0.617 0.817 RESID 607 (A): 0.422 ----- -2.231 -0.821 -0.471 0.568 RESID 608 (A): 0.592 ----- -2.350 -0.422 0.199 -0.029 RESID 609 (V): -1.076 ----- -3.713 0.109 -0.274 0.627 RESID 610 (E): 0.484 ----- -2.596 -0.726 -0.659 0.388 RESID 611 (E): -0.807 ----- -3.028 -0.206 -1.165 0.521 RESID 612 (L): 0.666 ----- -3.696 0.188 -0.153 0.109 RESID 613 (R): -0.015 ----- -1.996 0.096 -0.782 0.677 RESID 614 (T): 0.643 ----- -3.591 -0.051 -0.111 0.149 RESID 615 (Q): -0.489 ----- -2.382 0.187 -0.576 0.532 RESID 616 (V): -0.889 ----- -3.829 -0.025 -0.761 0.385 RESID 617 (R): 1.151 ----- -2.389 0.074 -0.804 0.078 RESID 618 (E): 0.457 ----- -3.027 -0.040 -1.005 0.470 RESID 619 (L): -1.363 ----- -3.366 -0.739 -0.875 0.163 RESID 620 (R): -0.503 ----- -3.311 -0.011 -1.085 0.627 RESID 621 (S): -0.677 ----- -2.598 -0.222 -0.229 0.194 RESID 622 (I): 0.384 ----- -2.397 0.028 -0.270 0.875 RESID 623 (I): 1.124 ----- -3.806 -0.397 0.081 0.604 RESID 624 (E): -0.577 ----- -2.850 -0.587 -1.272 0.279 RESID 625 (T): 2.444 ----- -3.298 0.704 -0.431 0.310 RESID 626 (M): 1.753 ----- -2.834 -0.301 0.533 0.056 RESID 627 (K): 0.364 ----- -2.972 0.359 -0.121 0.558 RESID 628 (D): -0.728 ----- -3.559 0.096 0.348 -0.066 RESID 629 (Q): -0.281 ----- ----- -0.356 -1.077 0.310 RESID 630 (Q): -0.072 ----- -3.688 -0.236 -1.080 0.672 RESID 631 (K): -1.846 ----- -3.149 0.613 -0.381 -0.412 RESID 632 (R): -1.231 ----- -2.780 -0.033 -0.466 -0.414 RESID 633 (E): -0.228 ----- -3.178 -0.520 -1.386 0.691 RESID 634 (I): -1.771 ----- -3.467 -2.178 -2.198 0.036 RESID 635 (K): 0.317 ----- -2.954 0.337 -0.246 -0.147 RESID 636 (Q): 0.138 ----- -3.283 -0.076 -0.981 0.162 RESID 637 (L): 0.313 ----- -3.101 0.301 -0.587 0.291 RESID 638 (L): -0.083 ----- -2.049 -0.421 -0.764 0.638 RESID 639 (S): 0.598 ----- -3.023 -0.358 -0.455 -0.055 RESID 640 (E): -0.983 ----- -2.522 -0.169 -1.398 0.372 RESID 641 (L): 0.808 ----- -2.824 0.002 -1.498 0.595 RESID 642 (D): 1.851 ----- -2.936 -0.649 -0.436 0.345 RESID 643 (E): -0.209 ----- -2.928 -0.601 -1.523 0.384 RESID 644 (E): -0.252 ----- -3.105 -0.552 -1.578 0.240 RESID 645 (K): 0.107 ----- -2.299 0.951 -0.698 0.267 RESID 646 (K): -0.290 ----- -2.206 0.832 -1.031 0.643 RESID 647 (I): -0.082 ----- -2.554 -0.509 -0.063 0.309 RESID 648 (R): 0.885 ----- -4.040 0.962 ----- 0.272 RESID 649 (L): 2.401 ----- -2.670 0.100 -0.896 0.923 RESID 650 (R): 1.508 ----- -2.820 0.021 -1.054 0.094 RESID 651 (L): -0.237 ----- -3.212 -0.479 -0.327 0.385 RESID 652 (Q): 0.363 ----- -3.163 -0.058 -0.235 0.936 RESID 653 (M): -0.249 ----- -3.252 0.790 -0.759 0.260 RESID 654 (E): -0.785 ----- -2.734 -0.501 -0.996 0.286 RESID 655 (V): 0.014 ----- -4.141 0.607 -0.613 0.809 RESID 656 (N): 1.820 ----- ----- -0.151 -0.929 0.103 RESID 657 (D): 0.068 ----- -2.256 0.063 -1.647 0.286 RESID 658 (I): 2.344 ----- -3.100 1.053 -0.503 0.117 RESID 659 (K): -1.882 ----- -2.443 0.942 -0.623 0.495 RESID 660 (K): -1.959 ----- -3.234 -0.702 -0.798 0.007 RESID 661 (A): 0.366 ----- -2.653 -0.893 -0.617 0.194 RESID 662 (L): -1.522 ----- -3.986 -1.632 -0.446 -0.028 RESID 663 (Q): 0.149 ----- -4.688 -1.525 -0.734 -0.285 RESID 664 (S): 1.126 ----- -4.070 -2.060 -0.036 0.129 DATA CS_STAT_INFO N RMS: 1.319 ppm Count: 70 Average Difference: 0.040 +/- 1.328 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.120 ppm Count: 70 Average Difference: 3.052 +/- 0.651 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 72 Average Difference: 0.224 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 70 Average Difference: 0.699 +/- 0.627 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 70 Average Difference: -0.267 +/- 0.327 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.066 0.719 RESID 593 (M): C 172.571 172.571 175.377 -2.806 RESID 593 (M): CA 55.315 55.315 54.566 0.749 RESID 593 (M): CB 32.362 32.362 34.882 -2.519 RESID 593 (M): H 8.561 8.561 8.370 0.191 RESID 594 (E): N 122.917 122.917 123.858 -0.941 RESID 594 (E): C 173.462 173.462 177.338 -3.876 RESID 594 (E): CA 56.350 56.350 57.432 -1.083 RESID 594 (E): CB 29.674 29.674 29.706 -0.032 RESID 594 (E): H 8.539 8.539 8.938 -0.399 RESID 595 (G): N 109.978 109.978 112.565 -2.587 RESID 595 (G): C 170.285 170.285 174.341 -4.056 RESID 595 (G): CA 44.822 44.822 44.828 -0.006 RESID 595 (G): H 8.387 8.387 8.622 -0.235 RESID 596 (K): N 121.849 121.849 123.234 -1.385 RESID 596 (K): C 171.403 171.403 174.445 -3.042 RESID 596 (K): CA 53.942 53.942 53.791 0.151 RESID 596 (K): CB 31.959 31.959 33.511 -1.552 RESID 596 (K): H 8.137 8.137 7.696 0.441 RESID 597 (P): C 173.560 173.560 176.347 -2.787 RESID 597 (P): CA 62.855 62.855 62.383 0.472 RESID 597 (P): CB 32.387 32.387 32.593 -0.206 RESID 598 (K): N 121.659 121.659 119.541 2.118 RESID 598 (K): C 173.209 173.209 174.584 -1.375 RESID 598 (K): CA 56.286 56.286 56.300 -0.014 RESID 598 (K): CB 32.387 32.387 34.861 -2.474 RESID 598 (K): H 8.382 8.382 8.102 0.280 RESID 599 (M): N 121.884 121.884 122.414 -0.530 RESID 599 (M): C 172.476 172.476 175.760 -3.284 RESID 599 (M): CA 55.038 55.038 54.945 0.093 RESID 599 (M): CB 32.708 32.708 33.131 -0.423 RESID 599 (M): H 8.321 8.321 8.585 -0.264 RESID 600 (E): N 124.028 124.028 120.804 3.224 RESID 600 (E): C 171.293 171.293 175.277 -3.984 RESID 600 (E): CA 53.952 53.952 57.516 -3.564 RESID 600 (E): CB 28.933 28.933 28.770 0.163 RESID 600 (E): H 8.456 8.456 8.388 0.068 RESID 601 (P): C 173.683 173.683 175.504 -1.821 RESID 601 (P): CA 63.104 63.104 62.764 0.340 RESID 601 (P): CB 31.571 31.571 32.046 -0.475 RESID 602 (A): N 123.810 123.810 126.154 -2.344 RESID 602 (A): C 174.973 174.973 176.235 -1.262 RESID 602 (A): CA 52.579 52.579 51.380 1.199 RESID 602 (A): CB 18.396 18.396 19.469 -1.073 RESID 602 (A): H 8.446 8.446 8.398 0.048 RESID 603 (A): N 123.060 123.060 126.194 -3.134 RESID 603 (A): C 174.957 174.957 177.218 -2.261 RESID 603 (A): CA 52.831 52.831 51.676 1.155 RESID 603 (A): CB 18.511 18.511 20.055 -1.544 RESID 603 (A): H 8.331 8.331 8.151 0.180 RESID 604 (S): N 113.944 113.944 115.834 -1.890 RESID 604 (S): C 172.290 172.290 176.784 -4.494 RESID 604 (S): CA 58.565 58.565 61.045 -2.480 RESID 604 (S): CB 63.553 63.553 63.222 0.331 RESID 604 (S): H 8.191 8.191 8.694 -0.503 RESID 605 (S): N 118.421 118.421 116.224 2.197 RESID 605 (S): C 172.251 172.251 176.620 -4.369 RESID 605 (S): CA 59.674 59.674 60.627 -0.952 RESID 605 (S): CB 63.467 63.467 63.011 0.456 RESID 605 (S): H 8.442 8.442 8.153 0.289 RESID 606 (Q): N 121.762 121.762 121.480 0.282 RESID 606 (Q): C 174.393 174.393 178.120 -3.727 RESID 606 (Q): CA 57.781 57.781 58.017 -0.236 RESID 606 (Q): CB 27.901 27.901 28.120 -0.219 RESID 606 (Q): H 8.361 8.361 7.623 0.738 RESID 607 (A): N 122.525 122.525 121.600 0.925 RESID 607 (A): C 176.737 176.737 179.225 -2.488 RESID 607 (A): CA 54.398 54.398 54.921 -0.523 RESID 607 (A): CB 17.591 17.591 18.134 -0.543 RESID 607 (A): H 8.189 8.189 7.761 0.428 RESID 608 (A): N 121.011 121.011 120.866 0.145 RESID 608 (A): C 177.306 177.306 179.625 -2.319 RESID 608 (A): CA 54.499 54.499 54.978 -0.479 RESID 608 (A): CB 18.152 18.152 18.241 -0.089 RESID 608 (A): H 8.054 8.054 7.546 0.508 RESID 609 (V): N 117.809 117.809 117.632 0.177 RESID 609 (V): C 174.481 174.481 178.145 -3.664 RESID 609 (V): CA 66.272 66.272 67.054 -0.782 RESID 609 (V): CB 30.991 30.991 31.131 -0.141 RESID 609 (V): H 7.884 7.884 7.473 0.411 RESID 610 (E): N 119.578 119.578 119.676 -0.098 RESID 610 (E): C 176.189 176.189 178.715 -2.526 RESID 610 (E): CA 58.981 58.981 59.830 -0.848 RESID 610 (E): CB 28.249 28.249 29.012 -0.763 RESID 610 (E): H 8.050 8.050 7.697 0.353 RESID 611 (E): N 119.896 119.896 120.570 -0.674 RESID 611 (E): C 176.102 176.102 179.149 -3.047 RESID 611 (E): CA 59.065 59.065 59.314 -0.249 RESID 611 (E): CB 28.407 28.407 29.611 -1.204 RESID 611 (E): H 8.084 8.084 7.573 0.511 RESID 612 (L): N 120.255 120.255 119.831 0.424 RESID 612 (L): C 175.499 175.499 178.859 -3.360 RESID 612 (L): CA 57.766 57.766 57.381 0.385 RESID 612 (L): CB 41.673 41.673 41.870 -0.197 RESID 612 (L): H 7.890 7.890 7.759 0.131 RESID 613 (R): N 119.566 119.566 119.505 0.061 RESID 613 (R): C 176.375 176.375 178.292 -1.917 RESID 613 (R): CA 60.238 60.238 60.148 0.090 RESID 613 (R): CB 29.383 29.383 30.118 -0.735 RESID 613 (R): H 8.664 8.664 8.030 0.634 RESID 614 (T): N 116.563 116.563 115.928 0.635 RESID 614 (T): C 173.276 173.276 176.786 -3.510 RESID 614 (T): CA 66.523 66.523 66.954 -0.431 RESID 614 (T): CB 68.157 68.157 68.262 -0.105 RESID 614 (T): H 8.094 8.094 7.846 0.248 RESID 615 (Q): N 121.133 121.133 121.582 -0.449 RESID 615 (Q): C 176.025 176.025 178.495 -2.470 RESID 615 (Q): CA 59.149 59.149 58.896 0.253 RESID 615 (Q): CB 28.249 28.249 28.705 -0.456 RESID 615 (Q): H 8.130 8.130 7.597 0.533 RESID 616 (V): N 119.974 119.974 120.494 -0.520 RESID 616 (V): C 174.130 174.130 178.017 -3.887 RESID 616 (V): CA 67.172 67.172 66.724 0.448 RESID 616 (V): CB 30.864 30.864 31.645 -0.781 RESID 616 (V): H 8.663 8.663 8.128 0.535 RESID 617 (R): N 120.178 120.178 119.301 0.877 RESID 617 (R): C 176.463 176.463 178.851 -2.388 RESID 617 (R): CA 59.903 59.903 59.740 0.163 RESID 617 (R): CB 29.226 29.226 30.105 -0.879 RESID 617 (R): H 7.942 7.942 7.943 -0.001 RESID 618 (E): N 120.055 120.055 119.297 0.758 RESID 618 (E): C 176.091 176.091 179.016 -2.925 RESID 618 (E): CA 59.107 59.107 59.157 -0.050 RESID 618 (E): CB 28.470 28.470 29.532 -1.062 RESID 618 (E): H 8.206 8.206 7.914 0.292 RESID 619 (L): N 119.596 119.596 121.033 -1.437 RESID 619 (L): C 175.412 175.412 178.477 -3.065 RESID 619 (L): CA 57.792 57.792 58.255 -0.463 RESID 619 (L): CB 41.028 41.028 41.990 -0.962 RESID 619 (L): H 8.339 8.339 7.870 0.469 RESID 620 (R): N 118.253 118.253 118.689 -0.436 RESID 620 (R): C 175.160 175.160 178.516 -3.356 RESID 620 (R): CA 59.949 59.949 59.820 0.129 RESID 620 (R): CB 29.042 29.042 30.081 -1.039 RESID 620 (R): H 8.405 8.405 7.648 0.757 RESID 621 (S): N 114.318 114.318 115.134 -0.816 RESID 621 (S): C 174.152 174.152 176.546 -2.394 RESID 621 (S): CA 61.594 61.594 61.573 0.021 RESID 621 (S): CB 62.577 62.577 62.718 -0.141 RESID 621 (S): H 7.862 7.862 7.537 0.325 RESID 622 (I): N 123.691 123.691 123.440 0.251 RESID 622 (I): C 175.893 175.893 178.269 -2.376 RESID 622 (I): CA 65.332 65.332 65.406 -0.074 RESID 622 (I): CB 37.774 37.774 37.979 -0.205 RESID 622 (I): H 8.331 8.331 7.382 0.949 RESID 623 (I): N 121.094 121.094 119.339 1.755 RESID 623 (I): C 174.404 174.404 178.326 -3.922 RESID 623 (I): CA 65.140 65.140 65.525 -0.385 RESID 623 (I): CB 37.267 37.267 37.199 0.068 RESID 623 (I): H 8.351 8.351 7.515 0.836 RESID 624 (E): N 119.352 119.352 119.642 -0.290 RESID 624 (E): C 176.485 176.485 179.247 -2.762 RESID 624 (E): CA 59.415 59.415 59.654 -0.238 RESID 624 (E): CB 28.203 28.203 29.347 -1.144 RESID 624 (E): H 8.251 8.251 7.742 0.509 RESID 625 (T): N 116.447 116.447 112.459 3.988 RESID 625 (T): C 173.560 173.560 176.785 -3.225 RESID 625 (T): CA 66.507 66.507 65.422 1.085 RESID 625 (T): CB 68.259 68.259 68.858 -0.598 RESID 625 (T): H 8.202 8.202 8.199 0.003 RESID 626 (M): N 122.740 122.740 120.898 1.842 RESID 626 (M): C 175.444 175.444 178.345 -2.901 RESID 626 (M): CA 59.415 59.415 59.438 -0.023 RESID 626 (M): CB 32.915 32.915 32.500 0.415 RESID 626 (M): H 8.495 8.495 8.483 0.012 RESID 627 (K): N 120.543 120.543 119.542 1.001 RESID 627 (K): C 176.080 176.080 178.979 -2.899 RESID 627 (K): CA 59.971 59.971 59.619 0.352 RESID 627 (K): CB 31.955 31.955 32.117 -0.162 RESID 627 (K): H 8.580 8.580 7.974 0.606 RESID 628 (D): N 119.427 119.427 119.809 -0.382 RESID 628 (D): C 175.236 175.236 178.724 -3.488 RESID 628 (D): CA 57.490 57.490 57.252 0.238 RESID 628 (D): CB 40.839 40.839 40.412 0.427 RESID 628 (D): H 7.762 7.762 7.668 0.094 RESID 629 (Q): N 119.617 119.617 119.790 -0.173 RESID 629 (Q): CA 58.891 58.891 58.665 0.226 RESID 629 (Q): CB 27.688 27.688 28.550 -0.862 RESID 629 (Q): H 8.456 8.456 7.822 0.634 RESID 630 (Q): N 119.192 119.192 119.163 0.029 RESID 630 (Q): C 174.973 174.973 178.653 -3.680 RESID 630 (Q): CA 59.140 59.140 59.163 -0.023 RESID 630 (Q): CB 27.563 27.563 28.611 -1.048 RESID 630 (Q): H 8.548 8.548 7.820 0.728 RESID 631 (K): N 118.024 118.024 119.861 -1.837 RESID 631 (K): C 176.222 176.222 179.330 -3.108 RESID 631 (K): CA 59.409 59.409 58.852 0.557 RESID 631 (K): CB 31.684 31.684 32.099 -0.415 RESID 631 (K): H 7.722 7.722 8.017 -0.295 RESID 632 (R): N 118.369 118.369 119.668 -1.299 RESID 632 (R): C 176.156 176.156 178.945 -2.789 RESID 632 (R): CA 59.409 59.409 59.427 -0.018 RESID 632 (R): CB 29.624 29.624 29.958 -0.334 RESID 632 (R): H 7.773 7.773 7.761 0.012 RESID 633 (E): N 119.542 119.542 120.534 -0.992 RESID 633 (E): C 175.883 175.883 179.267 -3.384 RESID 633 (E): CA 59.014 59.014 59.348 -0.334 RESID 633 (E): CB 28.284 28.284 29.572 -1.288 RESID 633 (E): H 8.391 8.391 7.633 0.758 RESID 634 (I): N 119.324 119.324 120.670 -1.346 RESID 634 (I): C 174.437 174.437 178.102 -3.665 RESID 634 (I): CA 63.516 63.516 65.611 -2.095 RESID 634 (I): CB 35.626 35.626 37.710 -2.084 RESID 634 (I): H 8.363 8.363 8.079 0.284 RESID 635 (K): N 119.273 119.273 118.959 0.314 RESID 635 (K): C 176.397 176.397 179.451 -3.054 RESID 635 (K): CA 59.858 59.858 59.139 0.719 RESID 635 (K): CB 31.484 31.484 31.714 -0.230 RESID 635 (K): H 7.844 7.844 7.811 0.033 RESID 636 (Q): N 119.213 119.213 119.121 0.092 RESID 636 (Q): C 175.532 175.532 179.165 -3.633 RESID 636 (Q): CA 58.878 58.878 59.061 -0.183 RESID 636 (Q): CB 27.688 27.688 28.549 -0.861 RESID 636 (Q): H 7.894 7.894 7.991 -0.097 RESID 637 (L): N 121.234 121.234 121.023 0.211 RESID 637 (L): C 175.937 175.937 178.645 -2.708 RESID 637 (L): CA 58.486 58.486 57.976 0.510 RESID 637 (L): CB 41.412 41.412 42.037 -0.625 RESID 637 (L): H 8.093 8.093 7.968 0.125 RESID 638 (L): N 118.970 118.970 118.961 0.009 RESID 638 (L): C 176.912 176.912 179.040 -2.128 RESID 638 (L): CA 58.051 58.051 58.815 -0.764 RESID 638 (L): CB 40.846 40.846 41.555 -0.709 RESID 638 (L): H 8.795 8.795 8.080 0.715 RESID 639 (S): N 115.296 115.296 114.798 0.498 RESID 639 (S): C 174.130 174.130 177.028 -2.898 RESID 639 (S): CA 61.609 61.609 62.273 -0.664 RESID 639 (S): CB 62.457 62.457 62.711 -0.254 RESID 639 (S): H 8.145 8.145 8.098 0.047 RESID 640 (E): N 122.437 122.437 123.922 -1.485 RESID 640 (E): C 176.529 176.529 179.222 -2.693 RESID 640 (E): CA 59.157 59.157 59.615 -0.458 RESID 640 (E): CB 28.003 28.003 29.365 -1.362 RESID 640 (E): H 8.123 8.123 7.499 0.624 RESID 641 (L): N 121.845 121.845 120.434 1.411 RESID 641 (L): C 175.718 175.718 178.689 -2.971 RESID 641 (L): CA 58.037 58.037 58.216 -0.179 RESID 641 (L): CB 40.591 40.591 42.038 -1.447 RESID 641 (L): H 8.663 8.663 7.853 0.810 RESID 642 (D): N 120.749 120.749 119.238 1.511 RESID 642 (D): C 175.587 175.587 178.584 -2.997 RESID 642 (D): CA 57.772 57.772 58.089 -0.317 RESID 642 (D): CB 40.312 40.312 40.636 -0.324 RESID 642 (D): H 8.527 8.527 7.923 0.604 RESID 643 (E): N 119.649 119.649 119.409 0.240 RESID 643 (E): C 175.619 175.619 178.661 -3.042 RESID 643 (E): CA 58.956 58.956 59.597 -0.641 RESID 643 (E): CB 28.236 28.236 29.774 -1.538 RESID 643 (E): H 8.035 8.035 7.899 0.136 RESID 644 (E): N 118.804 118.804 119.211 -0.407 RESID 644 (E): C 176.102 176.102 179.230 -3.128 RESID 644 (E): CA 58.867 58.867 59.390 -0.523 RESID 644 (E): CB 27.909 27.909 29.497 -1.588 RESID 644 (E): H 8.024 8.024 7.750 0.274 RESID 645 (K): N 118.824 118.824 118.515 0.309 RESID 645 (K): C 176.848 176.848 179.098 -2.250 RESID 645 (K): CA 60.234 60.234 59.364 0.871 RESID 645 (K): CB 31.593 31.593 32.276 -0.683 RESID 645 (K): H 7.889 7.889 7.948 -0.059 RESID 646 (K): N 119.745 119.745 119.967 -0.222 RESID 646 (K): C 176.933 176.933 179.179 -2.246 RESID 646 (K): CA 60.264 60.264 59.420 0.844 RESID 646 (K): CB 31.437 31.437 32.385 -0.948 RESID 646 (K): H 8.042 8.042 7.506 0.536 RESID 647 (I): N 119.713 119.713 119.501 0.212 RESID 647 (I): C 175.433 175.433 178.164 -2.731 RESID 647 (I): CA 64.886 64.886 65.107 -0.221 RESID 647 (I): CB 37.714 37.714 37.694 0.020 RESID 647 (I): H 8.038 8.038 7.740 0.298 RESID 648 (R): N 120.784 120.784 120.136 0.648 RESID 648 (R): C 174.721 174.721 178.637 -3.916 RESID 648 (R): CA 60.218 60.218 59.215 1.003 RESID 648 (R): H 8.121 8.121 7.861 0.260 RESID 649 (L): N 121.582 121.582 119.630 1.952 RESID 649 (L): C 176.573 176.573 179.310 -2.737 RESID 649 (L): CA 58.047 58.047 57.882 0.165 RESID 649 (L): CB 40.730 40.730 41.799 -1.069 RESID 649 (L): H 8.613 8.613 8.276 0.337 RESID 650 (R): N 119.686 119.686 117.047 2.639 RESID 650 (R): C 175.992 175.992 178.945 -2.953 RESID 650 (R): CA 59.145 59.145 58.651 0.493 RESID 650 (R): CB 28.829 28.829 29.824 -0.995 RESID 650 (R): H 7.644 7.644 7.694 -0.050 RESID 651 (L): N 121.140 121.140 121.461 -0.321 RESID 651 (L): C 175.433 175.433 178.703 -3.270 RESID 651 (L): CA 57.772 57.772 58.090 -0.318 RESID 651 (L): CB 41.644 41.644 41.782 -0.138 RESID 651 (L): H 8.175 8.175 7.465 0.710 RESID 652 (Q): N 118.409 118.409 118.585 -0.176 RESID 652 (Q): C 175.160 175.160 178.651 -3.491 RESID 652 (Q): CA 59.020 59.020 59.222 -0.202 RESID 652 (Q): CB 28.517 28.517 28.609 -0.092 RESID 652 (Q): H 8.686 8.686 7.668 1.018 RESID 653 (M): N 118.707 118.707 118.405 0.302 RESID 653 (M): C 175.247 175.247 178.471 -3.224 RESID 653 (M): CA 60.242 60.242 59.284 0.958 RESID 653 (M): CB 31.589 31.589 32.356 -0.767 RESID 653 (M): H 7.883 7.883 7.689 0.194 RESID 654 (E): N 119.578 119.578 120.856 -1.278 RESID 654 (E): C 176.277 176.277 178.952 -2.675 RESID 654 (E): CA 59.145 59.145 59.654 -0.509 RESID 654 (E): CB 28.818 28.818 29.790 -0.972 RESID 654 (E): H 8.080 8.080 7.594 0.486 RESID 655 (V): N 119.714 119.714 119.119 0.595 RESID 655 (V): C 174.218 174.218 178.357 -4.139 RESID 655 (V): CA 67.083 67.083 66.059 1.024 RESID 655 (V): CB 30.702 30.702 31.136 -0.433 RESID 655 (V): H 8.620 8.620 7.906 0.714 RESID 656 (N): N 119.340 119.340 118.582 0.758 RESID 656 (N): CA 56.151 56.151 56.899 -0.748 RESID 656 (N): CB 37.274 37.274 38.340 -1.066 RESID 656 (N): H 8.353 8.353 8.053 0.300 RESID 657 (D): N 121.097 121.097 121.144 -0.047 RESID 657 (D): C 176.091 176.091 178.333 -2.242 RESID 657 (D): CA 57.510 57.510 57.361 0.149 RESID 657 (D): CB 39.460 39.460 41.100 -1.640 RESID 657 (D): H 8.103 8.103 7.955 0.148 RESID 658 (I): N 122.946 122.946 119.952 2.994 RESID 658 (I): C 174.218 174.218 177.186 -2.968 RESID 658 (I): CA 65.171 65.171 63.972 1.199 RESID 658 (I): CB 37.547 37.547 37.974 -0.427 RESID 658 (I): H 8.099 8.099 7.929 0.170 RESID 659 (K): N 118.621 118.621 120.413 -1.792 RESID 659 (K): C 176.255 176.255 178.654 -2.399 RESID 659 (K): CA 60.204 60.204 60.015 0.189 RESID 659 (K): CB 31.486 31.486 32.170 -0.684 RESID 659 (K): H 8.428 8.428 7.736 0.692 RESID 660 (K): N 117.734 117.734 119.070 -1.336 RESID 660 (K): C 175.806 175.806 179.057 -3.251 RESID 660 (K): CA 58.869 58.869 59.581 -0.712 RESID 660 (K): CB 31.618 31.618 32.361 -0.743 RESID 660 (K): H 7.809 7.809 7.677 0.132 RESID 661 (A): N 122.152 122.152 121.401 0.751 RESID 661 (A): C 176.744 176.744 179.599 -2.855 RESID 661 (A): CA 54.060 54.060 54.793 -0.733 RESID 661 (A): CB 17.727 17.727 18.328 -0.601 RESID 661 (A): H 7.758 7.758 7.469 0.289 RESID 662 (L): N 117.559 117.559 118.939 -1.380 RESID 662 (L): C 174.864 174.864 178.703 -3.839 RESID 662 (L): CA 56.138 56.138 57.686 -1.548 RESID 662 (L): CB 41.646 41.646 42.291 -0.645 RESID 662 (L): H 7.898 7.898 7.886 0.012 RESID 663 (Q): N 117.521 117.521 116.814 0.707 RESID 663 (Q): C 173.002 173.002 177.536 -4.534 RESID 663 (Q): CA 56.399 56.399 57.342 -0.943 RESID 663 (Q): CB 28.458 28.458 29.212 -0.754 RESID 663 (Q): H 7.711 7.711 8.031 -0.320 RESID 664 (S): N 115.466 115.466 115.310 0.156 RESID 664 (S): C 170.285 170.285 174.655 -4.370 RESID 664 (S): CA 58.598 58.598 60.569 -1.970 RESID 664 (S): CB 63.777 63.777 63.791 -0.014 RESID 664 (S): H 7.891 7.891 8.015 -0.124 N HA C CA CB H RESID 594 (E): -0.941 ----- -3.876 -1.083 -0.032 -0.399 RESID 595 (G): -2.587 ----- -4.056 -0.006 ----- -0.235 RESID 596 (K): -1.385 ----- -3.042 0.151 -1.552 0.441 RESID 597 (P): ----- ----- -2.787 0.472 -0.206 ----- RESID 598 (K): 2.118 ----- -1.375 -0.014 -2.474 0.280 RESID 599 (M): -0.530 ----- -3.284 0.093 -0.423 -0.264 RESID 600 (E): 3.224 ----- -3.984 -3.564 0.163 0.068 RESID 601 (P): ----- ----- -1.821 0.340 -0.475 ----- RESID 602 (A): -2.344 ----- -1.262 1.199 -1.073 0.048 RESID 603 (A): -3.134 ----- -2.261 1.155 -1.544 0.180 RESID 604 (S): -1.890 ----- -4.494 -2.480 0.331 -0.503 RESID 605 (S): 2.197 ----- -4.369 -0.952 0.456 0.289 RESID 606 (Q): 0.282 ----- -3.727 -0.236 -0.219 0.738 RESID 607 (A): 0.925 ----- -2.488 -0.523 -0.543 0.428 RESID 608 (A): 0.145 ----- -2.319 -0.479 -0.089 0.508 RESID 609 (V): 0.177 ----- -3.664 -0.782 -0.141 0.411 RESID 610 (E): -0.098 ----- -2.526 -0.848 -0.763 0.353 RESID 611 (E): -0.674 ----- -3.047 -0.249 -1.204 0.511 RESID 612 (L): 0.424 ----- -3.360 0.385 -0.197 0.131 RESID 613 (R): 0.061 ----- -1.917 0.090 -0.735 0.634 RESID 614 (T): 0.635 ----- -3.510 -0.431 -0.105 0.248 RESID 615 (Q): -0.449 ----- -2.470 0.253 -0.456 0.533 RESID 616 (V): -0.520 ----- -3.887 0.448 -0.781 0.535 RESID 617 (R): 0.877 ----- -2.388 0.163 -0.879 -0.001 RESID 618 (E): 0.758 ----- -2.925 -0.050 -1.062 0.292 RESID 619 (L): -1.437 ----- -3.065 -0.463 -0.962 0.469 RESID 620 (R): -0.436 ----- -3.356 0.129 -1.039 0.757 RESID 621 (S): -0.816 ----- -2.394 0.021 -0.141 0.325 RESID 622 (I): 0.251 ----- -2.376 -0.074 -0.205 0.949 RESID 623 (I): 1.755 ----- -3.922 -0.385 0.068 0.836 RESID 624 (E): -0.290 ----- -2.762 -0.238 -1.144 0.509 RESID 625 (T): 3.988 ----- -3.225 1.085 -0.598 0.003 RESID 626 (M): 1.842 ----- -2.901 -0.023 0.415 0.012 RESID 627 (K): 1.001 ----- -2.899 0.352 -0.162 0.606 RESID 628 (D): -0.382 ----- -3.488 0.238 0.427 0.094 RESID 629 (Q): -0.173 ----- ----- 0.226 -0.862 0.634 RESID 630 (Q): 0.029 ----- -3.680 -0.023 -1.048 0.728 RESID 631 (K): -1.837 ----- -3.108 0.557 -0.415 -0.295 RESID 632 (R): -1.299 ----- -2.789 -0.018 -0.334 0.012 RESID 633 (E): -0.992 ----- -3.384 -0.334 -1.288 0.758 RESID 634 (I): -1.346 ----- -3.665 -2.095 -2.084 0.284 RESID 635 (K): 0.314 ----- -3.054 0.719 -0.230 0.033 RESID 636 (Q): 0.092 ----- -3.633 -0.183 -0.861 -0.097 RESID 637 (L): 0.211 ----- -2.708 0.510 -0.625 0.125 RESID 638 (L): 0.009 ----- -2.128 -0.764 -0.709 0.715 RESID 639 (S): 0.498 ----- -2.898 -0.664 -0.254 0.047 RESID 640 (E): -1.485 ----- -2.693 -0.458 -1.362 0.624 RESID 641 (L): 1.411 ----- -2.971 -0.179 -1.447 0.810 RESID 642 (D): 1.511 ----- -2.997 -0.317 -0.324 0.604 RESID 643 (E): 0.240 ----- -3.042 -0.641 -1.538 0.136 RESID 644 (E): -0.407 ----- -3.128 -0.523 -1.588 0.274 RESID 645 (K): 0.309 ----- -2.250 0.871 -0.683 -0.059 RESID 646 (K): -0.222 ----- -2.246 0.844 -0.948 0.536 RESID 647 (I): 0.212 ----- -2.731 -0.221 0.020 0.298 RESID 648 (R): 0.648 ----- -3.916 1.003 ----- 0.260 RESID 649 (L): 1.952 ----- -2.737 0.165 -1.069 0.337 RESID 650 (R): 2.639 ----- -2.953 0.493 -0.995 -0.050 RESID 651 (L): -0.321 ----- -3.270 -0.318 -0.138 0.710 RESID 652 (Q): -0.176 ----- -3.491 -0.202 -0.092 1.018 RESID 653 (M): 0.302 ----- -3.224 0.958 -0.767 0.194 RESID 654 (E): -1.278 ----- -2.675 -0.509 -0.972 0.486 RESID 655 (V): 0.595 ----- -4.139 1.024 -0.433 0.714 RESID 656 (N): 0.758 ----- ----- -0.748 -1.066 0.300 RESID 657 (D): -0.047 ----- -2.242 0.149 -1.640 0.148 RESID 658 (I): 2.994 ----- -2.968 1.199 -0.427 0.170 RESID 659 (K): -1.792 ----- -2.399 0.189 -0.684 0.692 RESID 660 (K): -1.336 ----- -3.251 -0.712 -0.743 0.132 RESID 661 (A): 0.751 ----- -2.855 -0.733 -0.601 0.289 RESID 662 (L): -1.380 ----- -3.839 -1.548 -0.645 0.012 RESID 663 (Q): 0.707 ----- -4.534 -0.943 -0.754 -0.320 RESID 664 (S): 0.156 ----- -4.370 -1.970 -0.014 -0.124 DATA CS_STAT_INFO N RMS: 1.339 ppm Count: 70 Average Difference: -0.082 +/- 1.346 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.135 ppm Count: 70 Average Difference: 3.057 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 72 Average Difference: 0.149 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 70 Average Difference: 0.678 +/- 0.629 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 70 Average Difference: -0.302 +/- 0.337 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 121.783 1.002 RESID 593 (M): C 172.571 172.571 175.554 -2.983 RESID 593 (M): CA 55.315 55.315 54.873 0.442 RESID 593 (M): CB 32.362 32.362 33.583 -1.221 RESID 593 (M): H 8.561 8.561 8.037 0.524 RESID 594 (E): N 122.917 122.917 124.730 -1.813 RESID 594 (E): C 173.462 173.462 177.220 -3.758 RESID 594 (E): CA 56.350 56.350 57.795 -1.445 RESID 594 (E): CB 29.674 29.674 30.117 -0.443 RESID 594 (E): H 8.539 8.539 9.032 -0.493 RESID 595 (G): N 109.978 109.978 111.028 -1.050 RESID 595 (G): C 170.285 170.285 174.300 -4.015 RESID 595 (G): CA 44.822 44.822 45.024 -0.202 RESID 595 (G): H 8.387 8.387 8.659 -0.272 RESID 596 (K): N 121.849 121.849 122.058 -0.209 RESID 596 (K): C 171.403 171.403 174.327 -2.924 RESID 596 (K): CA 53.942 53.942 53.850 0.092 RESID 596 (K): CB 31.959 31.959 33.777 -1.818 RESID 596 (K): H 8.137 8.137 7.706 0.431 RESID 597 (P): C 173.560 173.560 176.026 -2.466 RESID 597 (P): CA 62.855 62.855 62.754 0.101 RESID 597 (P): CB 32.387 32.387 32.743 -0.356 RESID 598 (K): N 121.659 121.659 119.948 1.711 RESID 598 (K): C 173.209 173.209 175.337 -2.128 RESID 598 (K): CA 56.286 56.286 56.489 -0.203 RESID 598 (K): CB 32.387 32.387 34.520 -2.134 RESID 598 (K): H 8.382 8.382 8.046 0.336 RESID 599 (M): N 121.884 121.884 124.205 -2.321 RESID 599 (M): C 172.476 172.476 175.375 -2.899 RESID 599 (M): CA 55.038 55.038 55.337 -0.299 RESID 599 (M): CB 32.708 32.708 32.748 -0.040 RESID 599 (M): H 8.321 8.321 8.905 -0.584 RESID 600 (E): N 124.028 124.028 122.485 1.543 RESID 600 (E): C 171.293 171.293 174.857 -3.564 RESID 600 (E): CA 53.952 53.952 56.532 -2.580 RESID 600 (E): CB 28.933 28.933 29.482 -0.549 RESID 600 (E): H 8.456 8.456 8.726 -0.270 RESID 601 (P): C 173.683 173.683 175.525 -1.842 RESID 601 (P): CA 63.104 63.104 62.928 0.176 RESID 601 (P): CB 31.571 31.571 32.096 -0.525 RESID 602 (A): N 123.810 123.810 125.722 -1.912 RESID 602 (A): C 174.973 174.973 175.967 -0.994 RESID 602 (A): CA 52.579 52.579 51.800 0.779 RESID 602 (A): CB 18.396 18.396 19.995 -1.599 RESID 602 (A): H 8.446 8.446 8.376 0.070 RESID 603 (A): N 123.060 123.060 125.753 -2.693 RESID 603 (A): C 174.957 174.957 177.229 -2.272 RESID 603 (A): CA 52.831 52.831 51.617 1.214 RESID 603 (A): CB 18.511 18.511 20.131 -1.620 RESID 603 (A): H 8.331 8.331 8.130 0.201 RESID 604 (S): N 113.944 113.944 116.529 -2.585 RESID 604 (S): C 172.290 172.290 176.793 -4.503 RESID 604 (S): CA 58.565 58.565 61.076 -2.511 RESID 604 (S): CB 63.553 63.553 63.115 0.438 RESID 604 (S): H 8.191 8.191 8.723 -0.532 RESID 605 (S): N 118.421 118.421 116.214 2.207 RESID 605 (S): C 172.251 172.251 176.722 -4.471 RESID 605 (S): CA 59.674 59.674 60.816 -1.142 RESID 605 (S): CB 63.467 63.467 62.899 0.568 RESID 605 (S): H 8.442 8.442 8.219 0.223 RESID 606 (Q): N 121.762 121.762 121.137 0.625 RESID 606 (Q): C 174.393 174.393 177.996 -3.603 RESID 606 (Q): CA 57.781 57.781 58.279 -0.498 RESID 606 (Q): CB 27.901 27.901 28.438 -0.537 RESID 606 (Q): H 8.361 8.361 7.454 0.907 RESID 607 (A): N 122.525 122.525 121.074 1.451 RESID 607 (A): C 176.737 176.737 179.014 -2.277 RESID 607 (A): CA 54.398 54.398 54.957 -0.559 RESID 607 (A): CB 17.591 17.591 18.203 -0.612 RESID 607 (A): H 8.189 8.189 7.793 0.396 RESID 608 (A): N 121.011 121.011 120.247 0.764 RESID 608 (A): C 177.306 177.306 179.607 -2.301 RESID 608 (A): CA 54.499 54.499 54.883 -0.384 RESID 608 (A): CB 18.152 18.152 18.132 0.020 RESID 608 (A): H 8.054 8.054 7.543 0.511 RESID 609 (V): N 117.809 117.809 117.855 -0.046 RESID 609 (V): C 174.481 174.481 178.127 -3.646 RESID 609 (V): CA 66.272 66.272 65.971 0.301 RESID 609 (V): CB 30.991 30.991 31.132 -0.141 RESID 609 (V): H 7.884 7.884 7.294 0.590 RESID 610 (E): N 119.578 119.578 119.783 -0.205 RESID 610 (E): C 176.189 176.189 178.801 -2.612 RESID 610 (E): CA 58.981 58.981 59.191 -0.210 RESID 610 (E): CB 28.249 28.249 28.560 -0.311 RESID 610 (E): H 8.050 8.050 7.548 0.502 RESID 611 (E): N 119.896 119.896 120.579 -0.683 RESID 611 (E): C 176.102 176.102 179.072 -2.970 RESID 611 (E): CA 59.065 59.065 59.161 -0.096 RESID 611 (E): CB 28.407 28.407 29.616 -1.209 RESID 611 (E): H 8.084 8.084 7.427 0.657 RESID 612 (L): N 120.255 120.255 119.940 0.315 RESID 612 (L): C 175.499 175.499 178.859 -3.360 RESID 612 (L): CA 57.766 57.766 57.476 0.290 RESID 612 (L): CB 41.673 41.673 41.943 -0.270 RESID 612 (L): H 7.890 7.890 7.566 0.324 RESID 613 (R): N 119.566 119.566 119.363 0.203 RESID 613 (R): C 176.375 176.375 178.346 -1.971 RESID 613 (R): CA 60.238 60.238 59.993 0.245 RESID 613 (R): CB 29.383 29.383 30.149 -0.766 RESID 613 (R): H 8.664 8.664 7.903 0.761 RESID 614 (T): N 116.563 116.563 115.542 1.021 RESID 614 (T): C 173.276 173.276 176.570 -3.294 RESID 614 (T): CA 66.523 66.523 66.687 -0.164 RESID 614 (T): CB 68.157 68.157 68.343 -0.186 RESID 614 (T): H 8.094 8.094 7.709 0.385 RESID 615 (Q): N 121.133 121.133 122.309 -1.176 RESID 615 (Q): C 176.025 176.025 178.370 -2.345 RESID 615 (Q): CA 59.149 59.149 59.181 -0.032 RESID 615 (Q): CB 28.249 28.249 28.594 -0.345 RESID 615 (Q): H 8.130 8.130 7.669 0.461 RESID 616 (V): N 119.974 119.974 120.365 -0.391 RESID 616 (V): C 174.130 174.130 178.026 -3.896 RESID 616 (V): CA 67.172 67.172 66.972 0.200 RESID 616 (V): CB 30.864 30.864 31.611 -0.747 RESID 616 (V): H 8.663 8.663 7.981 0.682 RESID 617 (R): N 120.178 120.178 119.722 0.456 RESID 617 (R): C 176.463 176.463 178.777 -2.314 RESID 617 (R): CA 59.903 59.903 59.680 0.223 RESID 617 (R): CB 29.226 29.226 29.947 -0.721 RESID 617 (R): H 7.942 7.942 7.934 0.008 RESID 618 (E): N 120.055 120.055 119.278 0.777 RESID 618 (E): C 176.091 176.091 179.115 -3.024 RESID 618 (E): CA 59.107 59.107 59.113 -0.006 RESID 618 (E): CB 28.470 28.470 29.459 -0.989 RESID 618 (E): H 8.206 8.206 7.857 0.349 RESID 619 (L): N 119.596 119.596 121.387 -1.791 RESID 619 (L): C 175.412 175.412 178.508 -3.096 RESID 619 (L): CA 57.792 57.792 58.614 -0.822 RESID 619 (L): CB 41.028 41.028 41.954 -0.926 RESID 619 (L): H 8.339 8.339 7.838 0.501 RESID 620 (R): N 118.253 118.253 118.436 -0.183 RESID 620 (R): C 175.160 175.160 178.754 -3.594 RESID 620 (R): CA 59.949 59.949 59.773 0.176 RESID 620 (R): CB 29.042 29.042 30.088 -1.046 RESID 620 (R): H 8.405 8.405 7.786 0.619 RESID 621 (S): N 114.318 114.318 114.744 -0.426 RESID 621 (S): C 174.152 174.152 176.553 -2.401 RESID 621 (S): CA 61.594 61.594 61.356 0.238 RESID 621 (S): CB 62.577 62.577 62.715 -0.138 RESID 621 (S): H 7.862 7.862 7.531 0.331 RESID 622 (I): N 123.691 123.691 123.371 0.320 RESID 622 (I): C 175.893 175.893 178.254 -2.361 RESID 622 (I): CA 65.332 65.332 65.506 -0.174 RESID 622 (I): CB 37.774 37.774 38.034 -0.260 RESID 622 (I): H 8.331 8.331 7.656 0.675 RESID 623 (I): N 121.094 121.094 119.275 1.819 RESID 623 (I): C 174.404 174.404 178.223 -3.819 RESID 623 (I): CA 65.140 65.140 65.612 -0.472 RESID 623 (I): CB 37.267 37.267 37.199 0.068 RESID 623 (I): H 8.351 8.351 7.665 0.686 RESID 624 (E): N 119.352 119.352 119.831 -0.479 RESID 624 (E): C 176.485 176.485 179.167 -2.682 RESID 624 (E): CA 59.415 59.415 59.637 -0.222 RESID 624 (E): CB 28.203 28.203 29.382 -1.179 RESID 624 (E): H 8.251 8.251 7.711 0.540 RESID 625 (T): N 116.447 116.447 113.016 3.431 RESID 625 (T): C 173.560 173.560 176.958 -3.398 RESID 625 (T): CA 66.507 66.507 65.757 0.750 RESID 625 (T): CB 68.259 68.259 68.697 -0.438 RESID 625 (T): H 8.202 8.202 8.161 0.041 RESID 626 (M): N 122.740 122.740 120.557 2.183 RESID 626 (M): C 175.444 175.444 178.110 -2.666 RESID 626 (M): CA 59.415 59.415 59.242 0.173 RESID 626 (M): CB 32.915 32.915 32.482 0.433 RESID 626 (M): H 8.495 8.495 8.483 0.012 RESID 627 (K): N 120.543 120.543 120.537 0.006 RESID 627 (K): C 176.080 176.080 179.149 -3.069 RESID 627 (K): CA 59.971 59.971 59.589 0.382 RESID 627 (K): CB 31.955 31.955 31.959 -0.004 RESID 627 (K): H 8.580 8.580 8.042 0.538 RESID 628 (D): N 119.427 119.427 119.306 0.121 RESID 628 (D): C 175.236 175.236 178.759 -3.523 RESID 628 (D): CA 57.490 57.490 57.175 0.315 RESID 628 (D): CB 40.839 40.839 40.475 0.364 RESID 628 (D): H 7.762 7.762 7.755 0.007 RESID 629 (Q): N 119.617 119.617 119.932 -0.315 RESID 629 (Q): CA 58.891 58.891 58.665 0.226 RESID 629 (Q): CB 27.688 27.688 28.471 -0.783 RESID 629 (Q): H 8.456 8.456 7.670 0.786 RESID 630 (Q): N 119.192 119.192 119.005 0.187 RESID 630 (Q): C 174.973 174.973 178.770 -3.797 RESID 630 (Q): CA 59.140 59.140 59.272 -0.132 RESID 630 (Q): CB 27.563 27.563 28.617 -1.054 RESID 630 (Q): H 8.548 8.548 8.018 0.530 RESID 631 (K): N 118.024 118.024 119.779 -1.755 RESID 631 (K): C 176.222 176.222 179.233 -3.011 RESID 631 (K): CA 59.409 59.409 58.992 0.417 RESID 631 (K): CB 31.684 31.684 32.202 -0.517 RESID 631 (K): H 7.722 7.722 7.929 -0.207 RESID 632 (R): N 118.369 118.369 119.809 -1.440 RESID 632 (R): C 176.156 176.156 178.850 -2.694 RESID 632 (R): CA 59.409 59.409 59.435 -0.026 RESID 632 (R): CB 29.624 29.624 29.998 -0.374 RESID 632 (R): H 7.773 7.773 7.992 -0.219 RESID 633 (E): N 119.542 119.542 119.379 0.163 RESID 633 (E): C 175.883 175.883 179.188 -3.305 RESID 633 (E): CA 59.014 59.014 59.472 -0.458 RESID 633 (E): CB 28.284 28.284 29.473 -1.189 RESID 633 (E): H 8.391 8.391 7.661 0.730 RESID 634 (I): N 119.324 119.324 120.172 -0.848 RESID 634 (I): C 174.437 174.437 178.009 -3.572 RESID 634 (I): CA 63.516 63.516 65.264 -1.748 RESID 634 (I): CB 35.626 35.626 37.577 -1.951 RESID 634 (I): H 8.363 8.363 7.655 0.708 RESID 635 (K): N 119.273 119.273 119.339 -0.066 RESID 635 (K): C 176.397 176.397 179.457 -3.060 RESID 635 (K): CA 59.858 59.858 58.938 0.920 RESID 635 (K): CB 31.484 31.484 31.477 0.007 RESID 635 (K): H 7.844 7.844 7.699 0.145 RESID 636 (Q): N 119.213 119.213 119.143 0.070 RESID 636 (Q): C 175.532 175.532 178.720 -3.188 RESID 636 (Q): CA 58.878 58.878 59.069 -0.191 RESID 636 (Q): CB 27.688 27.688 28.636 -0.948 RESID 636 (Q): H 7.894 7.894 7.699 0.195 RESID 637 (L): N 121.234 121.234 120.574 0.660 RESID 637 (L): C 175.937 175.937 178.890 -2.953 RESID 637 (L): CA 58.486 58.486 57.870 0.616 RESID 637 (L): CB 41.412 41.412 41.928 -0.516 RESID 637 (L): H 8.093 8.093 7.625 0.468 RESID 638 (L): N 118.970 118.970 119.030 -0.060 RESID 638 (L): C 176.912 176.912 179.057 -2.145 RESID 638 (L): CA 58.051 58.051 58.697 -0.645 RESID 638 (L): CB 40.846 40.846 41.442 -0.596 RESID 638 (L): H 8.795 8.795 8.220 0.575 RESID 639 (S): N 115.296 115.296 115.003 0.293 RESID 639 (S): C 174.130 174.130 177.062 -2.932 RESID 639 (S): CA 61.609 61.609 62.468 -0.859 RESID 639 (S): CB 62.457 62.457 62.870 -0.413 RESID 639 (S): H 8.145 8.145 8.187 -0.042 RESID 640 (E): N 122.437 122.437 123.328 -0.891 RESID 640 (E): C 176.529 176.529 179.445 -2.916 RESID 640 (E): CA 59.157 59.157 59.131 0.026 RESID 640 (E): CB 28.003 28.003 29.269 -1.266 RESID 640 (E): H 8.123 8.123 7.814 0.309 RESID 641 (L): N 121.845 121.845 120.830 1.015 RESID 641 (L): C 175.718 175.718 178.762 -3.044 RESID 641 (L): CA 58.037 58.037 57.885 0.152 RESID 641 (L): CB 40.591 40.591 41.975 -1.384 RESID 641 (L): H 8.663 8.663 8.247 0.416 RESID 642 (D): N 120.749 120.749 119.240 1.509 RESID 642 (D): C 175.587 175.587 178.796 -3.209 RESID 642 (D): CA 57.772 57.772 57.701 0.071 RESID 642 (D): CB 40.312 40.312 40.558 -0.246 RESID 642 (D): H 8.527 8.527 8.348 0.179 RESID 643 (E): N 119.649 119.649 119.332 0.317 RESID 643 (E): C 175.619 175.619 178.722 -3.103 RESID 643 (E): CA 58.956 58.956 59.349 -0.393 RESID 643 (E): CB 28.236 28.236 29.860 -1.624 RESID 643 (E): H 8.035 8.035 8.047 -0.012 RESID 644 (E): N 118.804 118.804 119.422 -0.618 RESID 644 (E): C 176.102 176.102 179.192 -3.090 RESID 644 (E): CA 58.867 58.867 59.162 -0.295 RESID 644 (E): CB 27.909 27.909 29.557 -1.648 RESID 644 (E): H 8.024 8.024 7.787 0.237 RESID 645 (K): N 118.824 118.824 119.076 -0.252 RESID 645 (K): C 176.848 176.848 179.031 -2.183 RESID 645 (K): CA 60.234 60.234 59.167 1.067 RESID 645 (K): CB 31.593 31.593 32.374 -0.781 RESID 645 (K): H 7.889 7.889 7.844 0.045 RESID 646 (K): N 119.745 119.745 120.106 -0.361 RESID 646 (K): C 176.933 176.933 179.236 -2.303 RESID 646 (K): CA 60.264 60.264 59.530 0.734 RESID 646 (K): CB 31.437 31.437 32.480 -1.043 RESID 646 (K): H 8.042 8.042 7.531 0.511 RESID 647 (I): N 119.713 119.713 119.419 0.294 RESID 647 (I): C 175.433 175.433 177.986 -2.553 RESID 647 (I): CA 64.886 64.886 64.890 -0.004 RESID 647 (I): CB 37.714 37.714 37.681 0.033 RESID 647 (I): H 8.038 8.038 7.669 0.369 RESID 648 (R): N 120.784 120.784 120.009 0.775 RESID 648 (R): C 174.721 174.721 178.728 -4.007 RESID 648 (R): CA 60.218 60.218 59.516 0.702 RESID 648 (R): H 8.121 8.121 7.648 0.473 RESID 649 (L): N 121.582 121.582 119.462 2.120 RESID 649 (L): C 176.573 176.573 178.839 -2.266 RESID 649 (L): CA 58.047 58.047 57.813 0.234 RESID 649 (L): CB 40.730 40.730 41.826 -1.096 RESID 649 (L): H 8.613 8.613 7.993 0.620 RESID 650 (R): N 119.686 119.686 117.737 1.949 RESID 650 (R): C 175.992 175.992 178.777 -2.785 RESID 650 (R): CA 59.145 59.145 59.372 -0.227 RESID 650 (R): CB 28.829 28.829 29.812 -0.983 RESID 650 (R): H 7.644 7.644 7.642 0.002 RESID 651 (L): N 121.140 121.140 121.353 -0.213 RESID 651 (L): C 175.433 175.433 178.844 -3.411 RESID 651 (L): CA 57.772 57.772 58.199 -0.427 RESID 651 (L): CB 41.644 41.644 41.857 -0.213 RESID 651 (L): H 8.175 8.175 7.534 0.641 RESID 652 (Q): N 118.409 118.409 118.533 -0.124 RESID 652 (Q): C 175.160 175.160 178.731 -3.571 RESID 652 (Q): CA 59.020 59.020 59.113 -0.093 RESID 652 (Q): CB 28.517 28.517 28.659 -0.142 RESID 652 (Q): H 8.686 8.686 7.639 1.047 RESID 653 (M): N 118.707 118.707 118.203 0.504 RESID 653 (M): C 175.247 175.247 178.607 -3.360 RESID 653 (M): CA 60.242 60.242 59.120 1.122 RESID 653 (M): CB 31.589 31.589 32.265 -0.676 RESID 653 (M): H 7.883 7.883 7.954 -0.071 RESID 654 (E): N 119.578 119.578 120.285 -0.707 RESID 654 (E): C 176.277 176.277 178.942 -2.665 RESID 654 (E): CA 59.145 59.145 59.673 -0.528 RESID 654 (E): CB 28.818 28.818 29.822 -1.004 RESID 654 (E): H 8.080 8.080 7.790 0.290 RESID 655 (V): N 119.714 119.714 119.568 0.146 RESID 655 (V): C 174.218 174.218 177.996 -3.778 RESID 655 (V): CA 67.083 67.083 66.916 0.167 RESID 655 (V): CB 30.702 30.702 31.545 -0.843 RESID 655 (V): H 8.620 8.620 7.915 0.705 RESID 656 (N): N 119.340 119.340 118.003 1.337 RESID 656 (N): CA 56.151 56.151 56.462 -0.311 RESID 656 (N): CB 37.274 37.274 38.312 -1.038 RESID 656 (N): H 8.353 8.353 8.029 0.324 RESID 657 (D): N 121.097 121.097 120.692 0.405 RESID 657 (D): C 176.091 176.091 178.160 -2.069 RESID 657 (D): CA 57.510 57.510 57.437 0.073 RESID 657 (D): CB 39.460 39.460 40.918 -1.458 RESID 657 (D): H 8.103 8.103 7.385 0.718 RESID 658 (I): N 122.946 122.946 120.086 2.860 RESID 658 (I): C 174.218 174.218 177.233 -3.015 RESID 658 (I): CA 65.171 65.171 63.781 1.390 RESID 658 (I): CB 37.547 37.547 37.978 -0.431 RESID 658 (I): H 8.099 8.099 7.928 0.171 RESID 659 (K): N 118.621 118.621 120.364 -1.743 RESID 659 (K): C 176.255 176.255 178.579 -2.324 RESID 659 (K): CA 60.204 60.204 59.733 0.471 RESID 659 (K): CB 31.486 31.486 32.209 -0.723 RESID 659 (K): H 8.428 8.428 7.967 0.461 RESID 660 (K): N 117.734 117.734 119.431 -1.697 RESID 660 (K): C 175.806 175.806 178.992 -3.186 RESID 660 (K): CA 58.869 58.869 59.441 -0.572 RESID 660 (K): CB 31.618 31.618 32.324 -0.706 RESID 660 (K): H 7.809 7.809 7.588 0.221 RESID 661 (A): N 122.152 122.152 121.510 0.642 RESID 661 (A): C 176.744 176.744 179.466 -2.722 RESID 661 (A): CA 54.060 54.060 54.727 -0.667 RESID 661 (A): CB 17.727 17.727 18.301 -0.574 RESID 661 (A): H 7.758 7.758 7.502 0.256 RESID 662 (L): N 117.559 117.559 119.061 -1.502 RESID 662 (L): C 174.864 174.864 178.791 -3.927 RESID 662 (L): CA 56.138 56.138 57.775 -1.637 RESID 662 (L): CB 41.646 41.646 42.238 -0.592 RESID 662 (L): H 7.898 7.898 7.687 0.211 RESID 663 (Q): N 117.521 117.521 116.867 0.654 RESID 663 (Q): C 173.002 173.002 177.575 -4.573 RESID 663 (Q): CA 56.399 56.399 57.313 -0.914 RESID 663 (Q): CB 28.458 28.458 29.015 -0.557 RESID 663 (Q): H 7.711 7.711 7.916 -0.205 RESID 664 (S): N 115.466 115.466 115.358 0.108 RESID 664 (S): C 170.285 170.285 174.834 -4.549 RESID 664 (S): CA 58.598 58.598 60.451 -1.853 RESID 664 (S): CB 63.777 63.777 63.798 -0.021 RESID 664 (S): H 7.891 7.891 7.838 0.053 N HA C CA CB H RESID 594 (E): -1.813 ----- -3.758 -1.445 -0.443 -0.493 RESID 595 (G): -1.050 ----- -4.015 -0.202 ----- -0.272 RESID 596 (K): -0.209 ----- -2.924 0.092 -1.818 0.431 RESID 597 (P): ----- ----- -2.466 0.101 -0.356 ----- RESID 598 (K): 1.711 ----- -2.128 -0.203 -2.134 0.336 RESID 599 (M): -2.321 ----- -2.899 -0.299 -0.040 -0.584 RESID 600 (E): 1.543 ----- -3.564 -2.580 -0.549 -0.270 RESID 601 (P): ----- ----- -1.842 0.176 -0.525 ----- RESID 602 (A): -1.912 ----- -0.994 0.779 -1.599 0.070 RESID 603 (A): -2.693 ----- -2.272 1.214 -1.620 0.201 RESID 604 (S): -2.585 ----- -4.503 -2.511 0.438 -0.532 RESID 605 (S): 2.207 ----- -4.471 -1.142 0.568 0.223 RESID 606 (Q): 0.625 ----- -3.603 -0.498 -0.537 0.907 RESID 607 (A): 1.451 ----- -2.277 -0.559 -0.612 0.396 RESID 608 (A): 0.764 ----- -2.301 -0.384 0.020 0.511 RESID 609 (V): -0.046 ----- -3.646 0.301 -0.141 0.590 RESID 610 (E): -0.205 ----- -2.612 -0.210 -0.311 0.502 RESID 611 (E): -0.683 ----- -2.970 -0.096 -1.209 0.657 RESID 612 (L): 0.315 ----- -3.360 0.290 -0.270 0.324 RESID 613 (R): 0.203 ----- -1.971 0.245 -0.766 0.761 RESID 614 (T): 1.021 ----- -3.294 -0.164 -0.186 0.385 RESID 615 (Q): -1.176 ----- -2.345 -0.032 -0.345 0.461 RESID 616 (V): -0.391 ----- -3.896 0.200 -0.747 0.682 RESID 617 (R): 0.456 ----- -2.314 0.223 -0.721 0.008 RESID 618 (E): 0.777 ----- -3.024 -0.006 -0.989 0.349 RESID 619 (L): -1.791 ----- -3.096 -0.822 -0.926 0.501 RESID 620 (R): -0.183 ----- -3.594 0.176 -1.046 0.619 RESID 621 (S): -0.426 ----- -2.401 0.238 -0.138 0.331 RESID 622 (I): 0.320 ----- -2.361 -0.174 -0.260 0.675 RESID 623 (I): 1.819 ----- -3.819 -0.472 0.068 0.686 RESID 624 (E): -0.479 ----- -2.682 -0.222 -1.179 0.540 RESID 625 (T): 3.431 ----- -3.398 0.750 -0.438 0.041 RESID 626 (M): 2.183 ----- -2.666 0.173 0.433 0.012 RESID 627 (K): 0.006 ----- -3.069 0.382 -0.004 0.538 RESID 628 (D): 0.121 ----- -3.523 0.315 0.364 0.007 RESID 629 (Q): -0.315 ----- ----- 0.226 -0.783 0.786 RESID 630 (Q): 0.187 ----- -3.797 -0.132 -1.054 0.530 RESID 631 (K): -1.755 ----- -3.011 0.417 -0.517 -0.207 RESID 632 (R): -1.440 ----- -2.694 -0.026 -0.374 -0.219 RESID 633 (E): 0.163 ----- -3.305 -0.458 -1.189 0.730 RESID 634 (I): -0.848 ----- -3.572 -1.748 -1.951 0.708 RESID 635 (K): -0.066 ----- -3.060 0.920 0.007 0.145 RESID 636 (Q): 0.070 ----- -3.188 -0.191 -0.948 0.195 RESID 637 (L): 0.660 ----- -2.953 0.616 -0.516 0.468 RESID 638 (L): -0.060 ----- -2.145 -0.645 -0.596 0.575 RESID 639 (S): 0.293 ----- -2.932 -0.859 -0.413 -0.042 RESID 640 (E): -0.891 ----- -2.916 0.026 -1.266 0.309 RESID 641 (L): 1.015 ----- -3.044 0.152 -1.384 0.416 RESID 642 (D): 1.509 ----- -3.209 0.071 -0.246 0.179 RESID 643 (E): 0.317 ----- -3.103 -0.393 -1.624 -0.012 RESID 644 (E): -0.618 ----- -3.090 -0.295 -1.648 0.237 RESID 645 (K): -0.252 ----- -2.183 1.067 -0.781 0.045 RESID 646 (K): -0.361 ----- -2.303 0.734 -1.043 0.511 RESID 647 (I): 0.294 ----- -2.553 -0.004 0.033 0.369 RESID 648 (R): 0.775 ----- -4.007 0.702 ----- 0.473 RESID 649 (L): 2.120 ----- -2.266 0.234 -1.096 0.620 RESID 650 (R): 1.949 ----- -2.785 -0.227 -0.983 0.002 RESID 651 (L): -0.213 ----- -3.411 -0.427 -0.213 0.641 RESID 652 (Q): -0.124 ----- -3.571 -0.093 -0.142 1.047 RESID 653 (M): 0.504 ----- -3.360 1.122 -0.676 -0.071 RESID 654 (E): -0.707 ----- -2.665 -0.528 -1.004 0.290 RESID 655 (V): 0.146 ----- -3.778 0.167 -0.843 0.705 RESID 656 (N): 1.337 ----- ----- -0.311 -1.038 0.324 RESID 657 (D): 0.405 ----- -2.069 0.073 -1.458 0.718 RESID 658 (I): 2.860 ----- -3.015 1.390 -0.431 0.171 RESID 659 (K): -1.743 ----- -2.324 0.471 -0.723 0.461 RESID 660 (K): -1.697 ----- -3.186 -0.572 -0.706 0.221 RESID 661 (A): 0.642 ----- -2.722 -0.667 -0.574 0.256 RESID 662 (L): -1.502 ----- -3.927 -1.637 -0.592 0.211 RESID 663 (Q): 0.654 ----- -4.573 -0.914 -0.557 -0.205 RESID 664 (S): 0.108 ----- -4.549 -1.853 -0.021 0.053 DATA CS_STAT_INFO N RMS: 1.252 ppm Count: 70 Average Difference: -0.077 +/- 1.258 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.112 ppm Count: 70 Average Difference: 3.033 +/- 0.703 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 72 Average Difference: 0.132 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 70 Average Difference: 0.666 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 70 Average Difference: -0.311 +/- 0.346 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.478 0.307 RESID 593 (M): C 172.571 172.571 176.343 -3.772 RESID 593 (M): CA 55.315 55.315 55.189 0.126 RESID 593 (M): CB 32.362 32.362 35.238 -2.876 RESID 593 (M): H 8.561 8.561 8.676 -0.115 RESID 594 (E): N 122.917 122.917 122.049 0.868 RESID 594 (E): C 173.462 173.462 177.401 -3.939 RESID 594 (E): CA 56.350 56.350 57.218 -0.868 RESID 594 (E): CB 29.674 29.674 29.885 -0.211 RESID 594 (E): H 8.539 8.539 8.964 -0.425 RESID 595 (G): N 109.978 109.978 105.856 4.122 RESID 595 (G): C 170.285 170.285 173.781 -3.496 RESID 595 (G): CA 44.822 44.822 44.918 -0.096 RESID 595 (G): H 8.387 8.387 7.818 0.569 RESID 596 (K): N 121.849 121.849 119.374 2.475 RESID 596 (K): C 171.403 171.403 175.121 -3.718 RESID 596 (K): CA 53.942 53.942 56.086 -2.144 RESID 596 (K): CB 31.959 31.959 31.497 0.462 RESID 596 (K): H 8.137 8.137 8.179 -0.042 RESID 597 (P): C 173.560 173.560 176.794 -3.234 RESID 597 (P): CA 62.855 62.855 64.018 -1.163 RESID 597 (P): CB 32.387 32.387 32.282 0.104 RESID 598 (K): N 121.659 121.659 117.592 4.067 RESID 598 (K): C 173.209 173.209 176.590 -3.381 RESID 598 (K): CA 56.286 56.286 55.037 1.249 RESID 598 (K): CB 32.387 32.387 30.899 1.488 RESID 598 (K): H 8.382 8.382 7.854 0.528 RESID 599 (M): N 121.884 121.884 118.918 2.966 RESID 599 (M): C 172.476 172.476 176.737 -4.261 RESID 599 (M): CA 55.038 55.038 57.227 -2.189 RESID 599 (M): CB 32.708 32.708 32.874 -0.166 RESID 599 (M): H 8.321 8.321 8.201 0.120 RESID 600 (E): N 124.028 124.028 120.339 3.689 RESID 600 (E): C 171.293 171.293 174.788 -3.495 RESID 600 (E): CA 53.952 53.952 54.790 -0.838 RESID 600 (E): CB 28.933 28.933 29.925 -0.992 RESID 600 (E): H 8.456 8.456 8.133 0.323 RESID 601 (P): C 173.683 173.683 176.352 -2.669 RESID 601 (P): CA 63.104 63.104 62.664 0.440 RESID 601 (P): CB 31.571 31.571 32.333 -0.762 RESID 602 (A): N 123.810 123.810 122.126 1.684 RESID 602 (A): C 174.973 174.973 178.010 -3.037 RESID 602 (A): CA 52.579 52.579 52.066 0.513 RESID 602 (A): CB 18.396 18.396 19.461 -1.065 RESID 602 (A): H 8.446 8.446 8.197 0.249 RESID 603 (A): N 123.060 123.060 124.228 -1.168 RESID 603 (A): C 174.957 174.957 177.747 -2.790 RESID 603 (A): CA 52.831 52.831 53.225 -0.394 RESID 603 (A): CB 18.511 18.511 19.082 -0.571 RESID 603 (A): H 8.331 8.331 8.388 -0.057 RESID 604 (S): N 113.944 113.944 114.346 -0.402 RESID 604 (S): C 172.290 172.290 176.032 -3.742 RESID 604 (S): CA 58.565 58.565 57.619 0.946 RESID 604 (S): CB 63.553 63.553 64.305 -0.752 RESID 604 (S): H 8.191 8.191 7.893 0.298 RESID 605 (S): N 118.421 118.421 118.914 -0.493 RESID 605 (S): C 172.251 172.251 176.462 -4.211 RESID 605 (S): CA 59.674 59.674 61.091 -1.417 RESID 605 (S): CB 63.467 63.467 63.092 0.376 RESID 605 (S): H 8.442 8.442 8.832 -0.390 RESID 606 (Q): N 121.762 121.762 122.083 -0.321 RESID 606 (Q): C 174.393 174.393 177.962 -3.569 RESID 606 (Q): CA 57.781 57.781 58.106 -0.326 RESID 606 (Q): CB 27.901 27.901 27.996 -0.095 RESID 606 (Q): H 8.361 8.361 8.469 -0.108 RESID 607 (A): N 122.525 122.525 120.731 1.794 RESID 607 (A): C 176.737 176.737 179.002 -2.265 RESID 607 (A): CA 54.398 54.398 54.595 -0.197 RESID 607 (A): CB 17.591 17.591 18.086 -0.495 RESID 607 (A): H 8.189 8.189 8.382 -0.193 RESID 608 (A): N 121.011 121.011 121.510 -0.499 RESID 608 (A): C 177.306 177.306 179.361 -2.055 RESID 608 (A): CA 54.499 54.499 54.779 -0.280 RESID 608 (A): CB 18.152 18.152 18.424 -0.272 RESID 608 (A): H 8.054 8.054 7.594 0.460 RESID 609 (V): N 117.809 117.809 117.988 -0.179 RESID 609 (V): C 174.481 174.481 178.064 -3.583 RESID 609 (V): CA 66.272 66.272 65.198 1.074 RESID 609 (V): CB 30.991 30.991 30.714 0.277 RESID 609 (V): H 7.884 7.884 7.562 0.322 RESID 610 (E): N 119.578 119.578 121.391 -1.813 RESID 610 (E): C 176.189 176.189 178.845 -2.656 RESID 610 (E): CA 58.981 58.981 60.297 -1.317 RESID 610 (E): CB 28.249 28.249 29.489 -1.240 RESID 610 (E): H 8.050 8.050 7.806 0.244 RESID 611 (E): N 119.896 119.896 119.573 0.323 RESID 611 (E): C 176.102 176.102 179.418 -3.316 RESID 611 (E): CA 59.065 59.065 59.526 -0.461 RESID 611 (E): CB 28.407 28.407 29.619 -1.212 RESID 611 (E): H 8.084 8.084 7.907 0.177 RESID 612 (L): N 120.255 120.255 120.345 -0.090 RESID 612 (L): C 175.499 175.499 178.780 -3.281 RESID 612 (L): CA 57.766 57.766 57.428 0.337 RESID 612 (L): CB 41.673 41.673 41.618 0.055 RESID 612 (L): H 7.890 7.890 7.753 0.137 RESID 613 (R): N 119.566 119.566 119.533 0.033 RESID 613 (R): C 176.375 176.375 178.709 -2.334 RESID 613 (R): CA 60.238 60.238 59.023 1.215 RESID 613 (R): CB 29.383 29.383 29.715 -0.332 RESID 613 (R): H 8.664 8.664 8.684 -0.020 RESID 614 (T): N 116.563 116.563 113.280 3.283 RESID 614 (T): C 173.276 173.276 176.969 -3.693 RESID 614 (T): CA 66.523 66.523 66.499 0.024 RESID 614 (T): CB 68.157 68.157 68.133 0.024 RESID 614 (T): H 8.094 8.094 8.020 0.074 RESID 615 (Q): N 121.133 121.133 121.500 -0.367 RESID 615 (Q): C 176.025 176.025 178.738 -2.713 RESID 615 (Q): CA 59.149 59.149 59.210 -0.061 RESID 615 (Q): CB 28.249 28.249 28.811 -0.562 RESID 615 (Q): H 8.130 8.130 7.651 0.479 RESID 616 (V): N 119.974 119.974 120.054 -0.080 RESID 616 (V): C 174.130 174.130 178.251 -4.121 RESID 616 (V): CA 67.172 67.172 66.386 0.785 RESID 616 (V): CB 30.864 30.864 31.206 -0.342 RESID 616 (V): H 8.663 8.663 8.223 0.440 RESID 617 (R): N 120.178 120.178 119.972 0.206 RESID 617 (R): C 176.463 176.463 178.876 -2.413 RESID 617 (R): CA 59.903 59.903 59.279 0.624 RESID 617 (R): CB 29.226 29.226 29.666 -0.440 RESID 617 (R): H 7.942 7.942 8.219 -0.277 RESID 618 (E): N 120.055 120.055 119.405 0.650 RESID 618 (E): C 176.091 176.091 179.124 -3.033 RESID 618 (E): CA 59.107 59.107 59.310 -0.203 RESID 618 (E): CB 28.470 28.470 29.497 -1.027 RESID 618 (E): H 8.206 8.206 7.695 0.511 RESID 619 (L): N 119.596 119.596 120.824 -1.228 RESID 619 (L): C 175.412 175.412 178.746 -3.334 RESID 619 (L): CA 57.792 57.792 57.496 0.296 RESID 619 (L): CB 41.028 41.028 41.790 -0.762 RESID 619 (L): H 8.339 8.339 7.944 0.395 RESID 620 (R): N 118.253 118.253 119.028 -0.775 RESID 620 (R): C 175.160 175.160 178.595 -3.435 RESID 620 (R): CA 59.949 59.949 59.727 0.222 RESID 620 (R): CB 29.042 29.042 29.879 -0.837 RESID 620 (R): H 8.405 8.405 8.177 0.228 RESID 621 (S): N 114.318 114.318 114.964 -0.646 RESID 621 (S): C 174.152 174.152 176.514 -2.362 RESID 621 (S): CA 61.594 61.594 62.447 -0.853 RESID 621 (S): CB 62.577 62.577 63.036 -0.459 RESID 621 (S): H 7.862 7.862 7.494 0.368 RESID 622 (I): N 123.691 123.691 122.326 1.365 RESID 622 (I): C 175.893 175.893 177.746 -1.853 RESID 622 (I): CA 65.332 65.332 65.198 0.134 RESID 622 (I): CB 37.774 37.774 37.851 -0.077 RESID 622 (I): H 8.331 8.331 7.661 0.670 RESID 623 (I): N 121.094 121.094 121.642 -0.548 RESID 623 (I): C 174.404 174.404 177.625 -3.221 RESID 623 (I): CA 65.140 65.140 66.016 -0.877 RESID 623 (I): CB 37.267 37.267 37.835 -0.568 RESID 623 (I): H 8.351 8.351 7.949 0.402 RESID 624 (E): N 119.352 119.352 119.860 -0.508 RESID 624 (E): C 176.485 176.485 179.091 -2.606 RESID 624 (E): CA 59.415 59.415 60.138 -0.723 RESID 624 (E): CB 28.203 28.203 29.639 -1.436 RESID 624 (E): H 8.251 8.251 7.842 0.409 RESID 625 (T): N 116.447 116.447 116.416 0.031 RESID 625 (T): C 173.560 173.560 176.667 -3.107 RESID 625 (T): CA 66.507 66.507 66.539 -0.032 RESID 625 (T): CB 68.259 68.259 68.797 -0.538 RESID 625 (T): H 8.202 8.202 7.841 0.361 RESID 626 (M): N 122.740 122.740 121.996 0.744 RESID 626 (M): C 175.444 175.444 177.767 -2.323 RESID 626 (M): CA 59.415 59.415 58.914 0.501 RESID 626 (M): CB 32.915 32.915 32.651 0.264 RESID 626 (M): H 8.495 8.495 8.325 0.170 RESID 627 (K): N 120.543 120.543 120.471 0.072 RESID 627 (K): C 176.080 176.080 178.848 -2.768 RESID 627 (K): CA 59.971 59.971 59.931 0.040 RESID 627 (K): CB 31.955 31.955 32.332 -0.377 RESID 627 (K): H 8.580 8.580 8.243 0.337 RESID 628 (D): N 119.427 119.427 119.425 0.002 RESID 628 (D): C 175.236 175.236 178.708 -3.472 RESID 628 (D): CA 57.490 57.490 57.813 -0.323 RESID 628 (D): CB 40.839 40.839 40.970 -0.131 RESID 628 (D): H 7.762 7.762 7.988 -0.226 RESID 629 (Q): N 119.617 119.617 119.250 0.367 RESID 629 (Q): CA 58.891 58.891 59.198 -0.307 RESID 629 (Q): CB 27.688 27.688 28.891 -1.203 RESID 629 (Q): H 8.456 8.456 8.193 0.263 RESID 630 (Q): N 119.192 119.192 119.561 -0.369 RESID 630 (Q): C 174.973 174.973 178.326 -3.353 RESID 630 (Q): CA 59.140 59.140 58.691 0.449 RESID 630 (Q): CB 27.563 27.563 28.566 -1.003 RESID 630 (Q): H 8.548 8.548 8.070 0.478 RESID 631 (K): N 118.024 118.024 120.552 -2.528 RESID 631 (K): C 176.222 176.222 179.351 -3.129 RESID 631 (K): CA 59.409 59.409 59.557 -0.148 RESID 631 (K): CB 31.684 31.684 32.294 -0.610 RESID 631 (K): H 7.722 7.722 7.792 -0.070 RESID 632 (R): N 118.369 118.369 119.436 -1.067 RESID 632 (R): C 176.156 176.156 178.803 -2.647 RESID 632 (R): CA 59.409 59.409 59.698 -0.289 RESID 632 (R): CB 29.624 29.624 30.095 -0.471 RESID 632 (R): H 7.773 7.773 8.134 -0.361 RESID 633 (E): N 119.542 119.542 119.831 -0.289 RESID 633 (E): C 175.883 175.883 179.183 -3.300 RESID 633 (E): CA 59.014 59.014 59.570 -0.556 RESID 633 (E): CB 28.284 28.284 29.600 -1.316 RESID 633 (E): H 8.391 8.391 7.869 0.522 RESID 634 (I): N 119.324 119.324 117.333 1.991 RESID 634 (I): C 174.437 174.437 177.769 -3.332 RESID 634 (I): CA 63.516 63.516 64.805 -1.289 RESID 634 (I): CB 35.626 35.626 37.459 -1.833 RESID 634 (I): H 8.363 8.363 7.908 0.455 RESID 635 (K): N 119.273 119.273 120.375 -1.102 RESID 635 (K): C 176.397 176.397 179.006 -2.609 RESID 635 (K): CA 59.858 59.858 58.999 0.859 RESID 635 (K): CB 31.484 31.484 31.860 -0.376 RESID 635 (K): H 7.844 7.844 7.849 -0.005 RESID 636 (Q): N 119.213 119.213 119.208 0.005 RESID 636 (Q): C 175.532 175.532 178.681 -3.149 RESID 636 (Q): CA 58.878 58.878 58.536 0.342 RESID 636 (Q): CB 27.688 27.688 28.377 -0.689 RESID 636 (Q): H 7.894 7.894 7.769 0.125 RESID 637 (L): N 121.234 121.234 120.758 0.476 RESID 637 (L): C 175.937 175.937 178.832 -2.895 RESID 637 (L): CA 58.486 58.486 58.186 0.300 RESID 637 (L): CB 41.412 41.412 41.949 -0.537 RESID 637 (L): H 8.093 8.093 7.847 0.246 RESID 638 (L): N 118.970 118.970 119.042 -0.072 RESID 638 (L): C 176.912 176.912 179.410 -2.498 RESID 638 (L): CA 58.051 58.051 58.367 -0.316 RESID 638 (L): CB 40.846 40.846 41.341 -0.495 RESID 638 (L): H 8.795 8.795 8.172 0.623 RESID 639 (S): N 115.296 115.296 114.733 0.563 RESID 639 (S): C 174.130 174.130 176.708 -2.578 RESID 639 (S): CA 61.609 61.609 62.294 -0.685 RESID 639 (S): CB 62.457 62.457 62.835 -0.378 RESID 639 (S): H 8.145 8.145 7.791 0.354 RESID 640 (E): N 122.437 122.437 123.335 -0.898 RESID 640 (E): C 176.529 176.529 178.849 -2.320 RESID 640 (E): CA 59.157 59.157 59.351 -0.194 RESID 640 (E): CB 28.003 28.003 29.702 -1.699 RESID 640 (E): H 8.123 8.123 7.713 0.410 RESID 641 (L): N 121.845 121.845 120.066 1.779 RESID 641 (L): C 175.718 175.718 178.917 -3.199 RESID 641 (L): CA 58.037 58.037 57.799 0.238 RESID 641 (L): CB 40.591 40.591 42.086 -1.495 RESID 641 (L): H 8.663 8.663 8.374 0.289 RESID 642 (D): N 120.749 120.749 119.135 1.614 RESID 642 (D): C 175.587 175.587 178.290 -2.703 RESID 642 (D): CA 57.772 57.772 58.498 -0.726 RESID 642 (D): CB 40.312 40.312 40.764 -0.452 RESID 642 (D): H 8.527 8.527 8.069 0.458 RESID 643 (E): N 119.649 119.649 120.314 -0.665 RESID 643 (E): C 175.619 175.619 178.603 -2.984 RESID 643 (E): CA 58.956 58.956 59.628 -0.672 RESID 643 (E): CB 28.236 28.236 29.785 -1.549 RESID 643 (E): H 8.035 8.035 7.825 0.210 RESID 644 (E): N 118.804 118.804 118.601 0.203 RESID 644 (E): C 176.102 176.102 179.213 -3.111 RESID 644 (E): CA 58.867 58.867 58.888 -0.021 RESID 644 (E): CB 27.909 27.909 29.556 -1.647 RESID 644 (E): H 8.024 8.024 7.963 0.061 RESID 645 (K): N 118.824 118.824 120.014 -1.190 RESID 645 (K): C 176.848 176.848 178.953 -2.105 RESID 645 (K): CA 60.234 60.234 58.868 1.366 RESID 645 (K): CB 31.593 31.593 32.218 -0.625 RESID 645 (K): H 7.889 7.889 7.514 0.375 RESID 646 (K): N 119.745 119.745 119.915 -0.170 RESID 646 (K): C 176.933 176.933 179.294 -2.361 RESID 646 (K): CA 60.264 60.264 59.572 0.692 RESID 646 (K): CB 31.437 31.437 32.353 -0.916 RESID 646 (K): H 8.042 8.042 7.656 0.386 RESID 647 (I): N 119.713 119.713 120.039 -0.326 RESID 647 (I): C 175.433 175.433 177.071 -1.638 RESID 647 (I): CA 64.886 64.886 64.387 0.499 RESID 647 (I): CB 37.714 37.714 38.156 -0.442 RESID 647 (I): H 8.038 8.038 7.822 0.216 RESID 648 (R): N 120.784 120.784 120.086 0.698 RESID 648 (R): C 174.721 174.721 178.732 -4.011 RESID 648 (R): CA 60.218 60.218 59.149 1.069 RESID 648 (R): H 8.121 8.121 7.690 0.431 RESID 649 (L): N 121.582 121.582 120.276 1.306 RESID 649 (L): C 176.573 176.573 178.765 -2.192 RESID 649 (L): CA 58.047 58.047 58.082 -0.035 RESID 649 (L): CB 40.730 40.730 41.919 -1.189 RESID 649 (L): H 8.613 8.613 8.252 0.361 RESID 650 (R): N 119.686 119.686 118.979 0.707 RESID 650 (R): C 175.992 175.992 178.901 -2.909 RESID 650 (R): CA 59.145 59.145 59.690 -0.545 RESID 650 (R): CB 28.829 28.829 30.014 -1.185 RESID 650 (R): H 7.644 7.644 7.733 -0.089 RESID 651 (L): N 121.140 121.140 120.570 0.570 RESID 651 (L): C 175.433 175.433 178.377 -2.944 RESID 651 (L): CA 57.772 57.772 57.900 -0.128 RESID 651 (L): CB 41.644 41.644 41.771 -0.127 RESID 651 (L): H 8.175 8.175 7.886 0.289 RESID 652 (Q): N 118.409 118.409 118.473 -0.064 RESID 652 (Q): C 175.160 175.160 178.830 -3.670 RESID 652 (Q): CA 59.020 59.020 59.014 0.006 RESID 652 (Q): CB 28.517 28.517 28.371 0.146 RESID 652 (Q): H 8.686 8.686 7.861 0.825 RESID 653 (M): N 118.707 118.707 118.168 0.539 RESID 653 (M): C 175.247 175.247 178.622 -3.375 RESID 653 (M): CA 60.242 60.242 57.483 2.759 RESID 653 (M): CB 31.589 31.589 31.882 -0.293 RESID 653 (M): H 7.883 7.883 7.826 0.057 RESID 654 (E): N 119.578 119.578 120.615 -1.037 RESID 654 (E): C 176.277 176.277 179.069 -2.792 RESID 654 (E): CA 59.145 59.145 59.773 -0.628 RESID 654 (E): CB 28.818 28.818 29.497 -0.679 RESID 654 (E): H 8.080 8.080 7.693 0.387 RESID 655 (V): N 119.714 119.714 119.022 0.692 RESID 655 (V): C 174.218 174.218 178.126 -3.908 RESID 655 (V): CA 67.083 67.083 66.465 0.618 RESID 655 (V): CB 30.702 30.702 30.837 -0.135 RESID 655 (V): H 8.620 8.620 8.254 0.366 RESID 656 (N): N 119.340 119.340 118.685 0.655 RESID 656 (N): CA 56.151 56.151 56.909 -0.758 RESID 656 (N): CB 37.274 37.274 38.367 -1.093 RESID 656 (N): H 8.353 8.353 7.878 0.475 RESID 657 (D): N 121.097 121.097 120.316 0.781 RESID 657 (D): C 176.091 176.091 178.597 -2.506 RESID 657 (D): CA 57.510 57.510 57.735 -0.225 RESID 657 (D): CB 39.460 39.460 40.999 -1.539 RESID 657 (D): H 8.103 8.103 7.715 0.388 RESID 658 (I): N 122.946 122.946 119.847 3.099 RESID 658 (I): C 174.218 174.218 178.245 -4.027 RESID 658 (I): CA 65.171 65.171 64.700 0.471 RESID 658 (I): CB 37.547 37.547 37.740 -0.193 RESID 658 (I): H 8.099 8.099 7.824 0.275 RESID 659 (K): N 118.621 118.621 120.553 -1.932 RESID 659 (K): C 176.255 176.255 178.868 -2.613 RESID 659 (K): CA 60.204 60.204 58.636 1.568 RESID 659 (K): CB 31.486 31.486 31.820 -0.334 RESID 659 (K): H 8.428 8.428 8.003 0.425 RESID 660 (K): N 117.734 117.734 119.397 -1.663 RESID 660 (K): C 175.806 175.806 178.980 -3.174 RESID 660 (K): CA 58.869 58.869 59.525 -0.656 RESID 660 (K): CB 31.618 31.618 32.481 -0.863 RESID 660 (K): H 7.809 7.809 7.952 -0.143 RESID 661 (A): N 122.152 122.152 120.794 1.358 RESID 661 (A): C 176.744 176.744 179.502 -2.758 RESID 661 (A): CA 54.060 54.060 54.795 -0.735 RESID 661 (A): CB 17.727 17.727 18.342 -0.615 RESID 661 (A): H 7.758 7.758 7.735 0.023 RESID 662 (L): N 117.559 117.559 119.335 -1.776 RESID 662 (L): C 174.864 174.864 178.706 -3.842 RESID 662 (L): CA 56.138 56.138 57.682 -1.544 RESID 662 (L): CB 41.646 41.646 42.170 -0.524 RESID 662 (L): H 7.898 7.898 7.883 0.015 RESID 663 (Q): N 117.521 117.521 117.792 -0.271 RESID 663 (Q): C 173.002 173.002 177.370 -4.368 RESID 663 (Q): CA 56.399 56.399 57.732 -1.333 RESID 663 (Q): CB 28.458 28.458 29.200 -0.742 RESID 663 (Q): H 7.711 7.711 8.026 -0.315 RESID 664 (S): N 115.466 115.466 114.969 0.497 RESID 664 (S): C 170.285 170.285 174.430 -4.145 RESID 664 (S): CA 58.598 58.598 60.164 -1.566 RESID 664 (S): CB 63.777 63.777 63.830 -0.053 RESID 664 (S): H 7.891 7.891 7.752 0.139 N HA C CA CB H RESID 594 (E): 0.868 ----- -3.939 -0.868 -0.211 -0.425 RESID 595 (G): 4.122 ----- -3.496 -0.096 ----- 0.569 RESID 596 (K): 2.475 ----- -3.718 -2.144 0.462 -0.042 RESID 597 (P): ----- ----- -3.234 -1.163 0.104 ----- RESID 598 (K): 4.067 ----- -3.381 1.249 1.488 0.528 RESID 599 (M): 2.966 ----- -4.261 -2.189 -0.166 0.120 RESID 600 (E): 3.689 ----- -3.495 -0.838 -0.992 0.323 RESID 601 (P): ----- ----- -2.669 0.440 -0.762 ----- RESID 602 (A): 1.684 ----- -3.037 0.513 -1.065 0.249 RESID 603 (A): -1.168 ----- -2.790 -0.394 -0.571 -0.057 RESID 604 (S): -0.402 ----- -3.742 0.946 -0.752 0.298 RESID 605 (S): -0.493 ----- -4.211 -1.417 0.376 -0.390 RESID 606 (Q): -0.321 ----- -3.569 -0.326 -0.095 -0.108 RESID 607 (A): 1.794 ----- -2.265 -0.197 -0.495 -0.193 RESID 608 (A): -0.499 ----- -2.055 -0.280 -0.272 0.460 RESID 609 (V): -0.179 ----- -3.583 1.074 0.277 0.322 RESID 610 (E): -1.813 ----- -2.656 -1.317 -1.240 0.244 RESID 611 (E): 0.323 ----- -3.316 -0.461 -1.212 0.177 RESID 612 (L): -0.090 ----- -3.281 0.337 0.055 0.137 RESID 613 (R): 0.033 ----- -2.334 1.215 -0.332 -0.020 RESID 614 (T): 3.283 ----- -3.693 0.024 0.024 0.074 RESID 615 (Q): -0.367 ----- -2.713 -0.061 -0.562 0.479 RESID 616 (V): -0.080 ----- -4.121 0.785 -0.342 0.440 RESID 617 (R): 0.206 ----- -2.413 0.624 -0.440 -0.277 RESID 618 (E): 0.650 ----- -3.033 -0.203 -1.027 0.511 RESID 619 (L): -1.228 ----- -3.334 0.296 -0.762 0.395 RESID 620 (R): -0.775 ----- -3.435 0.222 -0.837 0.228 RESID 621 (S): -0.646 ----- -2.362 -0.853 -0.459 0.368 RESID 622 (I): 1.365 ----- -1.853 0.134 -0.077 0.670 RESID 623 (I): -0.548 ----- -3.221 -0.877 -0.568 0.402 RESID 624 (E): -0.508 ----- -2.606 -0.723 -1.436 0.409 RESID 625 (T): 0.031 ----- -3.107 -0.032 -0.538 0.361 RESID 626 (M): 0.744 ----- -2.323 0.501 0.264 0.170 RESID 627 (K): 0.072 ----- -2.768 0.040 -0.377 0.337 RESID 628 (D): 0.002 ----- -3.472 -0.323 -0.131 -0.226 RESID 629 (Q): 0.367 ----- ----- -0.307 -1.203 0.263 RESID 630 (Q): -0.369 ----- -3.353 0.449 -1.003 0.478 RESID 631 (K): -2.528 ----- -3.129 -0.148 -0.610 -0.070 RESID 632 (R): -1.067 ----- -2.647 -0.289 -0.471 -0.361 RESID 633 (E): -0.289 ----- -3.300 -0.556 -1.316 0.522 RESID 634 (I): 1.991 ----- -3.332 -1.289 -1.833 0.455 RESID 635 (K): -1.102 ----- -2.609 0.859 -0.376 -0.005 RESID 636 (Q): 0.005 ----- -3.149 0.342 -0.689 0.125 RESID 637 (L): 0.476 ----- -2.895 0.300 -0.537 0.246 RESID 638 (L): -0.072 ----- -2.498 -0.316 -0.495 0.623 RESID 639 (S): 0.563 ----- -2.578 -0.685 -0.378 0.354 RESID 640 (E): -0.898 ----- -2.320 -0.194 -1.699 0.410 RESID 641 (L): 1.779 ----- -3.199 0.238 -1.495 0.289 RESID 642 (D): 1.614 ----- -2.703 -0.726 -0.452 0.458 RESID 643 (E): -0.665 ----- -2.984 -0.672 -1.549 0.210 RESID 644 (E): 0.203 ----- -3.111 -0.021 -1.647 0.061 RESID 645 (K): -1.190 ----- -2.105 1.366 -0.625 0.375 RESID 646 (K): -0.170 ----- -2.361 0.692 -0.916 0.386 RESID 647 (I): -0.326 ----- -1.638 0.499 -0.442 0.216 RESID 648 (R): 0.698 ----- -4.011 1.069 ----- 0.431 RESID 649 (L): 1.306 ----- -2.192 -0.035 -1.189 0.361 RESID 650 (R): 0.707 ----- -2.909 -0.545 -1.185 -0.089 RESID 651 (L): 0.570 ----- -2.944 -0.128 -0.127 0.289 RESID 652 (Q): -0.064 ----- -3.670 0.006 0.146 0.825 RESID 653 (M): 0.539 ----- -3.375 2.759 -0.293 0.057 RESID 654 (E): -1.037 ----- -2.792 -0.628 -0.679 0.387 RESID 655 (V): 0.692 ----- -3.908 0.618 -0.135 0.366 RESID 656 (N): 0.655 ----- ----- -0.758 -1.093 0.475 RESID 657 (D): 0.781 ----- -2.506 -0.225 -1.539 0.388 RESID 658 (I): 3.099 ----- -4.027 0.471 -0.193 0.275 RESID 659 (K): -1.932 ----- -2.613 1.568 -0.334 0.425 RESID 660 (K): -1.663 ----- -3.174 -0.656 -0.863 -0.143 RESID 661 (A): 1.358 ----- -2.758 -0.735 -0.615 0.023 RESID 662 (L): -1.776 ----- -3.842 -1.544 -0.524 0.015 RESID 663 (Q): -0.271 ----- -4.368 -1.333 -0.742 -0.315 RESID 664 (S): 0.497 ----- -4.145 -1.566 -0.053 0.139 DATA CS_STAT_INFO N RMS: 1.419 ppm Count: 70 Average Difference: -0.315 +/- 1.394 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.154 ppm Count: 70 Average Difference: 3.091 +/- 0.627 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 72 Average Difference: 0.116 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 70 Average Difference: 0.610 +/- 0.642 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 70 Average Difference: -0.219 +/- 0.270 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.504 0.281 RESID 593 (M): C 172.571 172.571 174.692 -2.121 RESID 593 (M): CA 55.315 55.315 55.133 0.182 RESID 593 (M): CB 32.362 32.362 36.349 -3.987 RESID 593 (M): H 8.561 8.561 8.626 -0.065 RESID 594 (E): N 122.917 122.917 124.430 -1.513 RESID 594 (E): C 173.462 173.462 177.455 -3.993 RESID 594 (E): CA 56.350 56.350 58.212 -1.862 RESID 594 (E): CB 29.674 29.674 29.904 -0.230 RESID 594 (E): H 8.539 8.539 8.889 -0.350 RESID 595 (G): N 109.978 109.978 112.422 -2.444 RESID 595 (G): C 170.285 170.285 174.335 -4.050 RESID 595 (G): CA 44.822 44.822 44.869 -0.047 RESID 595 (G): H 8.387 8.387 8.622 -0.235 RESID 596 (K): N 121.849 121.849 122.867 -1.018 RESID 596 (K): C 171.403 171.403 174.594 -3.191 RESID 596 (K): CA 53.942 53.942 53.778 0.164 RESID 596 (K): CB 31.959 31.959 33.598 -1.639 RESID 596 (K): H 8.137 8.137 7.739 0.398 RESID 597 (P): C 173.560 173.560 176.189 -2.629 RESID 597 (P): CA 62.855 62.855 62.635 0.220 RESID 597 (P): CB 32.387 32.387 32.556 -0.169 RESID 598 (K): N 121.659 121.659 118.974 2.685 RESID 598 (K): C 173.209 173.209 175.535 -2.326 RESID 598 (K): CA 56.286 56.286 56.880 -0.595 RESID 598 (K): CB 32.387 32.387 34.274 -1.887 RESID 598 (K): H 8.382 8.382 8.306 0.076 RESID 599 (M): N 121.884 121.884 124.174 -2.290 RESID 599 (M): C 172.476 172.476 175.257 -2.781 RESID 599 (M): CA 55.038 55.038 55.478 -0.440 RESID 599 (M): CB 32.708 32.708 33.322 -0.614 RESID 599 (M): H 8.321 8.321 8.868 -0.547 RESID 600 (E): N 124.028 124.028 122.902 1.126 RESID 600 (E): C 171.293 171.293 174.881 -3.588 RESID 600 (E): CA 53.952 53.952 56.356 -2.404 RESID 600 (E): CB 28.933 28.933 29.622 -0.689 RESID 600 (E): H 8.456 8.456 8.761 -0.305 RESID 601 (P): C 173.683 173.683 175.500 -1.817 RESID 601 (P): CA 63.104 63.104 62.885 0.219 RESID 601 (P): CB 31.571 31.571 32.239 -0.668 RESID 602 (A): N 123.810 123.810 125.438 -1.628 RESID 602 (A): C 174.973 174.973 176.049 -1.076 RESID 602 (A): CA 52.579 52.579 51.731 0.848 RESID 602 (A): CB 18.396 18.396 19.569 -1.173 RESID 602 (A): H 8.446 8.446 8.381 0.065 RESID 603 (A): N 123.060 123.060 125.979 -2.919 RESID 603 (A): C 174.957 174.957 177.116 -2.159 RESID 603 (A): CA 52.831 52.831 51.517 1.314 RESID 603 (A): CB 18.511 18.511 20.224 -1.714 RESID 603 (A): H 8.331 8.331 8.166 0.165 RESID 604 (S): N 113.944 113.944 115.808 -1.864 RESID 604 (S): C 172.290 172.290 176.688 -4.398 RESID 604 (S): CA 58.565 58.565 60.886 -2.321 RESID 604 (S): CB 63.553 63.553 63.213 0.340 RESID 604 (S): H 8.191 8.191 8.717 -0.526 RESID 605 (S): N 118.421 118.421 116.349 2.072 RESID 605 (S): C 172.251 172.251 176.739 -4.488 RESID 605 (S): CA 59.674 59.674 60.811 -1.137 RESID 605 (S): CB 63.467 63.467 62.949 0.518 RESID 605 (S): H 8.442 8.442 8.215 0.227 RESID 606 (Q): N 121.762 121.762 120.912 0.850 RESID 606 (Q): C 174.393 174.393 178.052 -3.659 RESID 606 (Q): CA 57.781 57.781 58.081 -0.300 RESID 606 (Q): CB 27.901 27.901 28.382 -0.481 RESID 606 (Q): H 8.361 8.361 7.567 0.794 RESID 607 (A): N 122.525 122.525 122.030 0.495 RESID 607 (A): C 176.737 176.737 179.324 -2.587 RESID 607 (A): CA 54.398 54.398 54.952 -0.554 RESID 607 (A): CB 17.591 17.591 18.156 -0.565 RESID 607 (A): H 8.189 8.189 7.918 0.271 RESID 608 (A): N 121.011 121.011 120.451 0.560 RESID 608 (A): C 177.306 177.306 179.677 -2.371 RESID 608 (A): CA 54.499 54.499 54.984 -0.485 RESID 608 (A): CB 18.152 18.152 18.277 -0.125 RESID 608 (A): H 8.054 8.054 7.654 0.400 RESID 609 (V): N 117.809 117.809 117.812 -0.003 RESID 609 (V): C 174.481 174.481 178.184 -3.703 RESID 609 (V): CA 66.272 66.272 66.516 -0.244 RESID 609 (V): CB 30.991 30.991 31.173 -0.182 RESID 609 (V): H 7.884 7.884 7.421 0.463 RESID 610 (E): N 119.578 119.578 119.588 -0.010 RESID 610 (E): C 176.189 176.189 178.819 -2.630 RESID 610 (E): CA 58.981 58.981 59.704 -0.723 RESID 610 (E): CB 28.249 28.249 28.907 -0.658 RESID 610 (E): H 8.050 8.050 7.649 0.401 RESID 611 (E): N 119.896 119.896 120.323 -0.427 RESID 611 (E): C 176.102 176.102 179.056 -2.954 RESID 611 (E): CA 59.065 59.065 59.225 -0.161 RESID 611 (E): CB 28.407 28.407 29.708 -1.301 RESID 611 (E): H 8.084 8.084 7.591 0.493 RESID 612 (L): N 120.255 120.255 119.975 0.280 RESID 612 (L): C 175.499 175.499 178.860 -3.361 RESID 612 (L): CA 57.766 57.766 57.435 0.331 RESID 612 (L): CB 41.673 41.673 41.924 -0.251 RESID 612 (L): H 7.890 7.890 7.659 0.231 RESID 613 (R): N 119.566 119.566 119.562 0.004 RESID 613 (R): C 176.375 176.375 178.353 -1.978 RESID 613 (R): CA 60.238 60.238 60.086 0.152 RESID 613 (R): CB 29.383 29.383 30.100 -0.717 RESID 613 (R): H 8.664 8.664 7.956 0.708 RESID 614 (T): N 116.563 116.563 116.033 0.530 RESID 614 (T): C 173.276 173.276 176.717 -3.441 RESID 614 (T): CA 66.523 66.523 66.853 -0.330 RESID 614 (T): CB 68.157 68.157 68.188 -0.031 RESID 614 (T): H 8.094 8.094 7.824 0.270 RESID 615 (Q): N 121.133 121.133 121.663 -0.530 RESID 615 (Q): C 176.025 176.025 178.308 -2.283 RESID 615 (Q): CA 59.149 59.149 59.083 0.066 RESID 615 (Q): CB 28.249 28.249 28.595 -0.346 RESID 615 (Q): H 8.130 8.130 7.671 0.459 RESID 616 (V): N 119.974 119.974 120.445 -0.471 RESID 616 (V): C 174.130 174.130 178.186 -4.056 RESID 616 (V): CA 67.172 67.172 66.751 0.421 RESID 616 (V): CB 30.864 30.864 31.595 -0.731 RESID 616 (V): H 8.663 8.663 8.151 0.512 RESID 617 (R): N 120.178 120.178 119.067 1.111 RESID 617 (R): C 176.463 176.463 178.758 -2.295 RESID 617 (R): CA 59.903 59.903 59.632 0.271 RESID 617 (R): CB 29.226 29.226 29.912 -0.686 RESID 617 (R): H 7.942 7.942 7.721 0.221 RESID 618 (E): N 120.055 120.055 119.764 0.291 RESID 618 (E): C 176.091 176.091 179.174 -3.083 RESID 618 (E): CA 59.107 59.107 59.262 -0.155 RESID 618 (E): CB 28.470 28.470 29.549 -1.079 RESID 618 (E): H 8.206 8.206 7.687 0.519 RESID 619 (L): N 119.596 119.596 120.948 -1.352 RESID 619 (L): C 175.412 175.412 178.570 -3.158 RESID 619 (L): CA 57.792 57.792 58.418 -0.626 RESID 619 (L): CB 41.028 41.028 42.001 -0.973 RESID 619 (L): H 8.339 8.339 8.168 0.171 RESID 620 (R): N 118.253 118.253 118.758 -0.505 RESID 620 (R): C 175.160 175.160 178.556 -3.396 RESID 620 (R): CA 59.949 59.949 59.853 0.096 RESID 620 (R): CB 29.042 29.042 30.058 -1.016 RESID 620 (R): H 8.405 8.405 7.694 0.711 RESID 621 (S): N 114.318 114.318 114.245 0.073 RESID 621 (S): C 174.152 174.152 176.488 -2.336 RESID 621 (S): CA 61.594 61.594 60.976 0.618 RESID 621 (S): CB 62.577 62.577 62.681 -0.104 RESID 621 (S): H 7.862 7.862 7.485 0.377 RESID 622 (I): N 123.691 123.691 123.838 -0.147 RESID 622 (I): C 175.893 175.893 178.220 -2.327 RESID 622 (I): CA 65.332 65.332 65.392 -0.060 RESID 622 (I): CB 37.774 37.774 38.122 -0.348 RESID 622 (I): H 8.331 8.331 7.474 0.857 RESID 623 (I): N 121.094 121.094 119.982 1.112 RESID 623 (I): C 174.404 174.404 178.232 -3.828 RESID 623 (I): CA 65.140 65.140 65.746 -0.606 RESID 623 (I): CB 37.267 37.267 37.321 -0.054 RESID 623 (I): H 8.351 8.351 7.695 0.656 RESID 624 (E): N 119.352 119.352 119.698 -0.346 RESID 624 (E): C 176.485 176.485 179.009 -2.524 RESID 624 (E): CA 59.415 59.415 59.936 -0.521 RESID 624 (E): CB 28.203 28.203 29.774 -1.571 RESID 624 (E): H 8.251 8.251 7.767 0.484 RESID 625 (T): N 116.447 116.447 113.214 3.233 RESID 625 (T): C 173.560 173.560 176.840 -3.280 RESID 625 (T): CA 66.507 66.507 65.697 0.810 RESID 625 (T): CB 68.259 68.259 68.723 -0.464 RESID 625 (T): H 8.202 8.202 8.015 0.186 RESID 626 (M): N 122.740 122.740 120.747 1.993 RESID 626 (M): C 175.444 175.444 178.264 -2.820 RESID 626 (M): CA 59.415 59.415 59.367 0.048 RESID 626 (M): CB 32.915 32.915 32.473 0.442 RESID 626 (M): H 8.495 8.495 8.345 0.150 RESID 627 (K): N 120.543 120.543 120.338 0.205 RESID 627 (K): C 176.080 176.080 179.075 -2.995 RESID 627 (K): CA 59.971 59.971 59.524 0.447 RESID 627 (K): CB 31.955 31.955 32.101 -0.146 RESID 627 (K): H 8.580 8.580 7.909 0.671 RESID 628 (D): N 119.427 119.427 120.006 -0.579 RESID 628 (D): C 175.236 175.236 178.697 -3.461 RESID 628 (D): CA 57.490 57.490 57.361 0.130 RESID 628 (D): CB 40.839 40.839 40.486 0.353 RESID 628 (D): H 7.762 7.762 7.904 -0.142 RESID 629 (Q): N 119.617 119.617 119.887 -0.270 RESID 629 (Q): CA 58.891 58.891 58.686 0.205 RESID 629 (Q): CB 27.688 27.688 28.371 -0.683 RESID 629 (Q): H 8.456 8.456 7.869 0.587 RESID 630 (Q): N 119.192 119.192 119.245 -0.053 RESID 630 (Q): C 174.973 174.973 178.690 -3.717 RESID 630 (Q): CA 59.140 59.140 59.209 -0.069 RESID 630 (Q): CB 27.563 27.563 28.601 -1.038 RESID 630 (Q): H 8.548 8.548 7.769 0.779 RESID 631 (K): N 118.024 118.024 119.796 -1.772 RESID 631 (K): C 176.222 176.222 179.374 -3.152 RESID 631 (K): CA 59.409 59.409 58.590 0.820 RESID 631 (K): CB 31.684 31.684 32.042 -0.358 RESID 631 (K): H 7.722 7.722 8.117 -0.395 RESID 632 (R): N 118.369 118.369 119.556 -1.187 RESID 632 (R): C 176.156 176.156 178.833 -2.677 RESID 632 (R): CA 59.409 59.409 59.561 -0.152 RESID 632 (R): CB 29.624 29.624 30.163 -0.539 RESID 632 (R): H 7.773 7.773 7.884 -0.111 RESID 633 (E): N 119.542 119.542 119.492 0.050 RESID 633 (E): C 175.883 175.883 179.112 -3.229 RESID 633 (E): CA 59.014 59.014 59.452 -0.438 RESID 633 (E): CB 28.284 28.284 29.647 -1.363 RESID 633 (E): H 8.391 8.391 7.626 0.765 RESID 634 (I): N 119.324 119.324 120.235 -0.911 RESID 634 (I): C 174.437 174.437 177.873 -3.436 RESID 634 (I): CA 63.516 63.516 65.291 -1.775 RESID 634 (I): CB 35.626 35.626 37.778 -2.152 RESID 634 (I): H 8.363 8.363 8.048 0.315 RESID 635 (K): N 119.273 119.273 119.562 -0.289 RESID 635 (K): C 176.397 176.397 179.361 -2.964 RESID 635 (K): CA 59.858 59.858 59.467 0.391 RESID 635 (K): CB 31.484 31.484 31.770 -0.286 RESID 635 (K): H 7.844 7.844 7.581 0.263 RESID 636 (Q): N 119.213 119.213 119.121 0.092 RESID 636 (Q): C 175.532 175.532 178.646 -3.114 RESID 636 (Q): CA 58.878 58.878 59.242 -0.364 RESID 636 (Q): CB 27.688 27.688 28.561 -0.873 RESID 636 (Q): H 7.894 7.894 7.693 0.201 RESID 637 (L): N 121.234 121.234 120.706 0.528 RESID 637 (L): C 175.937 175.937 178.779 -2.842 RESID 637 (L): CA 58.486 58.486 58.001 0.485 RESID 637 (L): CB 41.412 41.412 41.974 -0.562 RESID 637 (L): H 8.093 8.093 7.707 0.386 RESID 638 (L): N 118.970 118.970 118.717 0.253 RESID 638 (L): C 176.912 176.912 179.050 -2.138 RESID 638 (L): CA 58.051 58.051 58.468 -0.417 RESID 638 (L): CB 40.846 40.846 41.453 -0.607 RESID 638 (L): H 8.795 8.795 7.930 0.865 RESID 639 (S): N 115.296 115.296 114.829 0.467 RESID 639 (S): C 174.130 174.130 176.908 -2.778 RESID 639 (S): CA 61.609 61.609 61.986 -0.377 RESID 639 (S): CB 62.457 62.457 63.047 -0.591 RESID 639 (S): H 8.145 8.145 8.147 -0.002 RESID 640 (E): N 122.437 122.437 122.756 -0.319 RESID 640 (E): C 176.529 176.529 178.845 -2.316 RESID 640 (E): CA 59.157 59.157 59.274 -0.117 RESID 640 (E): CB 28.003 28.003 29.519 -1.516 RESID 640 (E): H 8.123 8.123 7.815 0.308 RESID 641 (L): N 121.845 121.845 120.199 1.646 RESID 641 (L): C 175.718 175.718 178.728 -3.010 RESID 641 (L): CA 58.037 58.037 57.928 0.109 RESID 641 (L): CB 40.591 40.591 42.034 -1.443 RESID 641 (L): H 8.663 8.663 7.932 0.731 RESID 642 (D): N 120.749 120.749 119.215 1.534 RESID 642 (D): C 175.587 175.587 178.802 -3.215 RESID 642 (D): CA 57.772 57.772 57.881 -0.109 RESID 642 (D): CB 40.312 40.312 40.388 -0.076 RESID 642 (D): H 8.527 8.527 8.072 0.455 RESID 643 (E): N 119.649 119.649 119.393 0.256 RESID 643 (E): C 175.619 175.619 178.917 -3.298 RESID 643 (E): CA 58.956 58.956 59.589 -0.633 RESID 643 (E): CB 28.236 28.236 29.695 -1.459 RESID 643 (E): H 8.035 8.035 7.672 0.363 RESID 644 (E): N 118.804 118.804 119.251 -0.447 RESID 644 (E): C 176.102 176.102 179.216 -3.114 RESID 644 (E): CA 58.867 58.867 59.224 -0.357 RESID 644 (E): CB 27.909 27.909 29.430 -1.521 RESID 644 (E): H 8.024 8.024 7.714 0.310 RESID 645 (K): N 118.824 118.824 119.350 -0.526 RESID 645 (K): C 176.848 176.848 179.011 -2.163 RESID 645 (K): CA 60.234 60.234 59.354 0.880 RESID 645 (K): CB 31.593 31.593 32.232 -0.639 RESID 645 (K): H 7.889 7.889 7.799 0.090 RESID 646 (K): N 119.745 119.745 119.885 -0.140 RESID 646 (K): C 176.933 176.933 179.206 -2.273 RESID 646 (K): CA 60.264 60.264 59.546 0.718 RESID 646 (K): CB 31.437 31.437 32.406 -0.969 RESID 646 (K): H 8.042 8.042 7.515 0.527 RESID 647 (I): N 119.713 119.713 119.247 0.466 RESID 647 (I): C 175.433 175.433 178.052 -2.619 RESID 647 (I): CA 64.886 64.886 65.221 -0.335 RESID 647 (I): CB 37.714 37.714 37.638 0.076 RESID 647 (I): H 8.038 8.038 7.834 0.204 RESID 648 (R): N 120.784 120.784 120.062 0.722 RESID 648 (R): C 174.721 174.721 178.755 -4.034 RESID 648 (R): CA 60.218 60.218 59.366 0.852 RESID 648 (R): H 8.121 8.121 7.854 0.267 RESID 649 (L): N 121.582 121.582 119.400 2.182 RESID 649 (L): C 176.573 176.573 179.019 -2.446 RESID 649 (L): CA 58.047 58.047 58.193 -0.145 RESID 649 (L): CB 40.730 40.730 41.743 -1.013 RESID 649 (L): H 8.613 8.613 8.157 0.456 RESID 650 (R): N 119.686 119.686 118.404 1.282 RESID 650 (R): C 175.992 175.992 178.901 -2.909 RESID 650 (R): CA 59.145 59.145 59.289 -0.144 RESID 650 (R): CB 28.829 28.829 29.838 -1.009 RESID 650 (R): H 7.644 7.644 7.743 -0.099 RESID 651 (L): N 121.140 121.140 121.809 -0.669 RESID 651 (L): C 175.433 175.433 178.608 -3.175 RESID 651 (L): CA 57.772 57.772 58.226 -0.454 RESID 651 (L): CB 41.644 41.644 41.894 -0.250 RESID 651 (L): H 8.175 8.175 7.792 0.383 RESID 652 (Q): N 118.409 118.409 118.306 0.103 RESID 652 (Q): C 175.160 175.160 178.761 -3.601 RESID 652 (Q): CA 59.020 59.020 58.965 0.055 RESID 652 (Q): CB 28.517 28.517 28.660 -0.142 RESID 652 (Q): H 8.686 8.686 7.681 1.005 RESID 653 (M): N 118.707 118.707 118.003 0.704 RESID 653 (M): C 175.247 175.247 178.704 -3.457 RESID 653 (M): CA 60.242 60.242 56.849 3.393 RESID 653 (M): CB 31.589 31.589 31.595 -0.006 RESID 653 (M): H 7.883 7.883 7.635 0.248 RESID 654 (E): N 119.578 119.578 120.593 -1.015 RESID 654 (E): C 176.277 176.277 178.997 -2.720 RESID 654 (E): CA 59.145 59.145 59.794 -0.649 RESID 654 (E): CB 28.818 28.818 29.637 -0.819 RESID 654 (E): H 8.080 8.080 7.841 0.239 RESID 655 (V): N 119.714 119.714 119.010 0.704 RESID 655 (V): C 174.218 174.218 178.028 -3.810 RESID 655 (V): CA 67.083 67.083 66.921 0.162 RESID 655 (V): CB 30.702 30.702 31.548 -0.846 RESID 655 (V): H 8.620 8.620 7.869 0.751 RESID 656 (N): N 119.340 119.340 118.759 0.581 RESID 656 (N): CA 56.151 56.151 56.597 -0.446 RESID 656 (N): CB 37.274 37.274 38.462 -1.188 RESID 656 (N): H 8.353 8.353 7.953 0.400 RESID 657 (D): N 121.097 121.097 121.624 -0.527 RESID 657 (D): C 176.091 176.091 178.300 -2.209 RESID 657 (D): CA 57.510 57.510 58.312 -0.802 RESID 657 (D): CB 39.460 39.460 41.025 -1.565 RESID 657 (D): H 8.103 8.103 8.083 0.020 RESID 658 (I): N 122.946 122.946 120.247 2.699 RESID 658 (I): C 174.218 174.218 177.011 -2.793 RESID 658 (I): CA 65.171 65.171 64.315 0.856 RESID 658 (I): CB 37.547 37.547 38.107 -0.560 RESID 658 (I): H 8.099 8.099 7.958 0.141 RESID 659 (K): N 118.621 118.621 120.408 -1.787 RESID 659 (K): C 176.255 176.255 178.876 -2.621 RESID 659 (K): CA 60.204 60.204 59.968 0.236 RESID 659 (K): CB 31.486 31.486 32.178 -0.692 RESID 659 (K): H 8.428 8.428 7.766 0.662 RESID 660 (K): N 117.734 117.734 118.978 -1.244 RESID 660 (K): C 175.806 175.806 178.943 -3.137 RESID 660 (K): CA 58.869 58.869 58.577 0.292 RESID 660 (K): CB 31.618 31.618 31.889 -0.271 RESID 660 (K): H 7.809 7.809 7.645 0.164 RESID 661 (A): N 122.152 122.152 121.916 0.236 RESID 661 (A): C 176.744 176.744 179.574 -2.830 RESID 661 (A): CA 54.060 54.060 54.919 -0.859 RESID 661 (A): CB 17.727 17.727 18.394 -0.667 RESID 661 (A): H 7.758 7.758 7.570 0.188 RESID 662 (L): N 117.559 117.559 118.540 -0.981 RESID 662 (L): C 174.864 174.864 178.589 -3.725 RESID 662 (L): CA 56.138 56.138 57.768 -1.630 RESID 662 (L): CB 41.646 41.646 42.088 -0.442 RESID 662 (L): H 7.898 7.898 8.204 -0.306 RESID 663 (Q): N 117.521 117.521 118.227 -0.706 RESID 663 (Q): C 173.002 173.002 177.773 -4.771 RESID 663 (Q): CA 56.399 56.399 57.988 -1.589 RESID 663 (Q): CB 28.458 28.458 29.322 -0.864 RESID 663 (Q): H 7.711 7.711 7.933 -0.222 RESID 664 (S): N 115.466 115.466 114.820 0.646 RESID 664 (S): C 170.285 170.285 174.742 -4.457 RESID 664 (S): CA 58.598 58.598 60.093 -1.495 RESID 664 (S): CB 63.777 63.777 63.671 0.106 RESID 664 (S): H 7.891 7.891 7.925 -0.034 N HA C CA CB H RESID 594 (E): -1.513 ----- -3.993 -1.862 -0.230 -0.350 RESID 595 (G): -2.444 ----- -4.050 -0.047 ----- -0.235 RESID 596 (K): -1.018 ----- -3.191 0.164 -1.639 0.398 RESID 597 (P): ----- ----- -2.629 0.220 -0.169 ----- RESID 598 (K): 2.685 ----- -2.326 -0.595 -1.887 0.076 RESID 599 (M): -2.290 ----- -2.781 -0.440 -0.614 -0.547 RESID 600 (E): 1.126 ----- -3.588 -2.404 -0.689 -0.305 RESID 601 (P): ----- ----- -1.817 0.219 -0.668 ----- RESID 602 (A): -1.628 ----- -1.076 0.848 -1.173 0.065 RESID 603 (A): -2.919 ----- -2.159 1.314 -1.714 0.165 RESID 604 (S): -1.864 ----- -4.398 -2.321 0.340 -0.526 RESID 605 (S): 2.072 ----- -4.488 -1.137 0.518 0.227 RESID 606 (Q): 0.850 ----- -3.659 -0.300 -0.481 0.794 RESID 607 (A): 0.495 ----- -2.587 -0.554 -0.565 0.271 RESID 608 (A): 0.560 ----- -2.371 -0.485 -0.125 0.400 RESID 609 (V): -0.003 ----- -3.703 -0.244 -0.182 0.463 RESID 610 (E): -0.010 ----- -2.630 -0.723 -0.658 0.401 RESID 611 (E): -0.427 ----- -2.954 -0.161 -1.301 0.493 RESID 612 (L): 0.280 ----- -3.361 0.331 -0.251 0.231 RESID 613 (R): 0.004 ----- -1.978 0.152 -0.717 0.708 RESID 614 (T): 0.530 ----- -3.441 -0.330 -0.031 0.270 RESID 615 (Q): -0.530 ----- -2.283 0.066 -0.346 0.459 RESID 616 (V): -0.471 ----- -4.056 0.421 -0.731 0.512 RESID 617 (R): 1.111 ----- -2.295 0.271 -0.686 0.221 RESID 618 (E): 0.291 ----- -3.083 -0.155 -1.079 0.519 RESID 619 (L): -1.352 ----- -3.158 -0.626 -0.973 0.171 RESID 620 (R): -0.505 ----- -3.396 0.096 -1.016 0.711 RESID 621 (S): 0.073 ----- -2.336 0.618 -0.104 0.377 RESID 622 (I): -0.147 ----- -2.327 -0.060 -0.348 0.857 RESID 623 (I): 1.112 ----- -3.828 -0.606 -0.054 0.656 RESID 624 (E): -0.346 ----- -2.524 -0.521 -1.571 0.484 RESID 625 (T): 3.233 ----- -3.280 0.810 -0.464 0.186 RESID 626 (M): 1.993 ----- -2.820 0.048 0.442 0.150 RESID 627 (K): 0.205 ----- -2.995 0.447 -0.146 0.671 RESID 628 (D): -0.579 ----- -3.461 0.130 0.353 -0.142 RESID 629 (Q): -0.270 ----- ----- 0.205 -0.683 0.587 RESID 630 (Q): -0.053 ----- -3.717 -0.069 -1.038 0.779 RESID 631 (K): -1.772 ----- -3.152 0.820 -0.358 -0.395 RESID 632 (R): -1.187 ----- -2.677 -0.152 -0.539 -0.111 RESID 633 (E): 0.050 ----- -3.229 -0.438 -1.363 0.765 RESID 634 (I): -0.911 ----- -3.436 -1.775 -2.152 0.315 RESID 635 (K): -0.289 ----- -2.964 0.391 -0.286 0.263 RESID 636 (Q): 0.092 ----- -3.114 -0.364 -0.873 0.201 RESID 637 (L): 0.528 ----- -2.842 0.485 -0.562 0.386 RESID 638 (L): 0.253 ----- -2.138 -0.417 -0.607 0.865 RESID 639 (S): 0.467 ----- -2.778 -0.377 -0.591 -0.002 RESID 640 (E): -0.319 ----- -2.316 -0.117 -1.516 0.308 RESID 641 (L): 1.646 ----- -3.010 0.109 -1.443 0.731 RESID 642 (D): 1.534 ----- -3.215 -0.109 -0.076 0.455 RESID 643 (E): 0.256 ----- -3.298 -0.633 -1.459 0.363 RESID 644 (E): -0.447 ----- -3.114 -0.357 -1.521 0.310 RESID 645 (K): -0.526 ----- -2.163 0.880 -0.639 0.090 RESID 646 (K): -0.140 ----- -2.273 0.718 -0.969 0.527 RESID 647 (I): 0.466 ----- -2.619 -0.335 0.076 0.204 RESID 648 (R): 0.722 ----- -4.034 0.852 ----- 0.267 RESID 649 (L): 2.182 ----- -2.446 -0.145 -1.013 0.456 RESID 650 (R): 1.282 ----- -2.909 -0.144 -1.009 -0.099 RESID 651 (L): -0.669 ----- -3.175 -0.454 -0.250 0.383 RESID 652 (Q): 0.103 ----- -3.601 0.055 -0.142 1.005 RESID 653 (M): 0.704 ----- -3.457 3.393 -0.006 0.248 RESID 654 (E): -1.015 ----- -2.720 -0.649 -0.819 0.239 RESID 655 (V): 0.704 ----- -3.810 0.162 -0.846 0.751 RESID 656 (N): 0.581 ----- ----- -0.446 -1.188 0.400 RESID 657 (D): -0.527 ----- -2.209 -0.802 -1.565 0.020 RESID 658 (I): 2.699 ----- -2.793 0.856 -0.560 0.141 RESID 659 (K): -1.787 ----- -2.621 0.236 -0.692 0.662 RESID 660 (K): -1.244 ----- -3.137 0.292 -0.271 0.164 RESID 661 (A): 0.236 ----- -2.830 -0.859 -0.667 0.188 RESID 662 (L): -0.981 ----- -3.725 -1.630 -0.442 -0.306 RESID 663 (Q): -0.706 ----- -4.771 -1.589 -0.864 -0.222 RESID 664 (S): 0.646 ----- -4.457 -1.495 0.106 -0.034 DATA CS_STAT_INFO N RMS: 1.195 ppm Count: 70 Average Difference: -0.017 +/- 1.204 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.107 ppm Count: 70 Average Difference: 3.027 +/- 0.705 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 72 Average Difference: 0.155 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 70 Average Difference: 0.711 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 70 Average Difference: -0.281 +/- 0.345 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 123.056 -0.271 RESID 593 (M): C 172.571 172.571 174.521 -1.950 RESID 593 (M): CA 55.315 55.315 55.231 0.084 RESID 593 (M): CB 32.362 32.362 35.883 -3.521 RESID 593 (M): H 8.561 8.561 8.630 -0.069 RESID 594 (E): N 122.917 122.917 125.000 -2.083 RESID 594 (E): C 173.462 173.462 177.240 -3.778 RESID 594 (E): CA 56.350 56.350 58.263 -1.913 RESID 594 (E): CB 29.674 29.674 30.250 -0.576 RESID 594 (E): H 8.539 8.539 8.835 -0.296 RESID 595 (G): N 109.978 109.978 111.839 -1.861 RESID 595 (G): C 170.285 170.285 173.894 -3.609 RESID 595 (G): CA 44.822 44.822 45.141 -0.319 RESID 595 (G): H 8.387 8.387 8.531 -0.144 RESID 596 (K): N 121.849 121.849 121.857 -0.008 RESID 596 (K): C 171.403 171.403 174.425 -3.022 RESID 596 (K): CA 53.942 53.942 53.566 0.376 RESID 596 (K): CB 31.959 31.959 33.945 -1.986 RESID 596 (K): H 8.137 8.137 7.633 0.504 RESID 597 (P): C 173.560 173.560 175.655 -2.095 RESID 597 (P): CA 62.855 62.855 62.779 0.076 RESID 597 (P): CB 32.387 32.387 32.566 -0.179 RESID 598 (K): N 121.659 121.659 121.697 -0.038 RESID 598 (K): C 173.209 173.209 174.953 -1.744 RESID 598 (K): CA 56.286 56.286 56.369 -0.083 RESID 598 (K): CB 32.387 32.387 34.452 -2.065 RESID 598 (K): H 8.382 8.382 8.313 0.069 RESID 599 (M): N 121.884 121.884 123.549 -1.665 RESID 599 (M): C 172.476 172.476 174.909 -2.433 RESID 599 (M): CA 55.038 55.038 55.851 -0.813 RESID 599 (M): CB 32.708 32.708 34.188 -1.480 RESID 599 (M): H 8.321 8.321 8.752 -0.431 RESID 600 (E): N 124.028 124.028 122.746 1.282 RESID 600 (E): C 171.293 171.293 174.790 -3.497 RESID 600 (E): CA 53.952 53.952 56.241 -2.289 RESID 600 (E): CB 28.933 28.933 30.062 -1.129 RESID 600 (E): H 8.456 8.456 8.689 -0.233 RESID 601 (P): C 173.683 173.683 175.446 -1.763 RESID 601 (P): CA 63.104 63.104 62.922 0.182 RESID 601 (P): CB 31.571 31.571 32.123 -0.552 RESID 602 (A): N 123.810 123.810 124.834 -1.024 RESID 602 (A): C 174.973 174.973 175.955 -0.982 RESID 602 (A): CA 52.579 52.579 51.682 0.897 RESID 602 (A): CB 18.396 18.396 20.140 -1.744 RESID 602 (A): H 8.446 8.446 8.324 0.122 RESID 603 (A): N 123.060 123.060 125.678 -2.618 RESID 603 (A): C 174.957 174.957 177.220 -2.263 RESID 603 (A): CA 52.831 52.831 51.636 1.195 RESID 603 (A): CB 18.511 18.511 20.245 -1.734 RESID 603 (A): H 8.331 8.331 8.151 0.180 RESID 604 (S): N 113.944 113.944 115.773 -1.829 RESID 604 (S): C 172.290 172.290 176.581 -4.291 RESID 604 (S): CA 58.565 58.565 60.603 -2.038 RESID 604 (S): CB 63.553 63.553 63.222 0.331 RESID 604 (S): H 8.191 8.191 8.654 -0.463 RESID 605 (S): N 118.421 118.421 115.502 2.919 RESID 605 (S): C 172.251 172.251 176.469 -4.218 RESID 605 (S): CA 59.674 59.674 60.496 -0.822 RESID 605 (S): CB 63.467 63.467 63.041 0.426 RESID 605 (S): H 8.442 8.442 8.130 0.312 RESID 606 (Q): N 121.762 121.762 121.382 0.380 RESID 606 (Q): C 174.393 174.393 177.929 -3.536 RESID 606 (Q): CA 57.781 57.781 58.008 -0.227 RESID 606 (Q): CB 27.901 27.901 28.582 -0.681 RESID 606 (Q): H 8.361 8.361 7.425 0.936 RESID 607 (A): N 122.525 122.525 121.694 0.831 RESID 607 (A): C 176.737 176.737 178.935 -2.198 RESID 607 (A): CA 54.398 54.398 55.134 -0.736 RESID 607 (A): CB 17.591 17.591 18.113 -0.522 RESID 607 (A): H 8.189 8.189 7.628 0.561 RESID 608 (A): N 121.011 121.011 120.892 0.119 RESID 608 (A): C 177.306 177.306 179.794 -2.488 RESID 608 (A): CA 54.499 54.499 54.881 -0.382 RESID 608 (A): CB 18.152 18.152 18.130 0.022 RESID 608 (A): H 8.054 8.054 7.689 0.365 RESID 609 (V): N 117.809 117.809 118.040 -0.231 RESID 609 (V): C 174.481 174.481 178.143 -3.662 RESID 609 (V): CA 66.272 66.272 67.018 -0.746 RESID 609 (V): CB 30.991 30.991 31.290 -0.299 RESID 609 (V): H 7.884 7.884 7.525 0.359 RESID 610 (E): N 119.578 119.578 120.208 -0.630 RESID 610 (E): C 176.189 176.189 179.073 -2.884 RESID 610 (E): CA 58.981 58.981 59.893 -0.912 RESID 610 (E): CB 28.249 28.249 29.109 -0.860 RESID 610 (E): H 8.050 8.050 7.684 0.366 RESID 611 (E): N 119.896 119.896 119.832 0.064 RESID 611 (E): C 176.102 176.102 179.245 -3.143 RESID 611 (E): CA 59.065 59.065 59.189 -0.124 RESID 611 (E): CB 28.407 28.407 29.666 -1.259 RESID 611 (E): H 8.084 8.084 7.616 0.468 RESID 612 (L): N 120.255 120.255 120.268 -0.013 RESID 612 (L): C 175.499 175.499 178.835 -3.336 RESID 612 (L): CA 57.766 57.766 57.715 0.051 RESID 612 (L): CB 41.673 41.673 41.779 -0.106 RESID 612 (L): H 7.890 7.890 7.754 0.136 RESID 613 (R): N 119.566 119.566 119.298 0.268 RESID 613 (R): C 176.375 176.375 178.335 -1.960 RESID 613 (R): CA 60.238 60.238 60.179 0.059 RESID 613 (R): CB 29.383 29.383 30.130 -0.747 RESID 613 (R): H 8.664 8.664 8.326 0.338 RESID 614 (T): N 116.563 116.563 115.932 0.631 RESID 614 (T): C 173.276 173.276 176.713 -3.437 RESID 614 (T): CA 66.523 66.523 67.072 -0.549 RESID 614 (T): CB 68.157 68.157 68.197 -0.040 RESID 614 (T): H 8.094 8.094 7.730 0.364 RESID 615 (Q): N 121.133 121.133 121.513 -0.380 RESID 615 (Q): C 176.025 176.025 178.456 -2.431 RESID 615 (Q): CA 59.149 59.149 59.107 0.042 RESID 615 (Q): CB 28.249 28.249 28.575 -0.325 RESID 615 (Q): H 8.130 8.130 7.664 0.466 RESID 616 (V): N 119.974 119.974 120.485 -0.511 RESID 616 (V): C 174.130 174.130 178.093 -3.963 RESID 616 (V): CA 67.172 67.172 66.987 0.185 RESID 616 (V): CB 30.864 30.864 31.575 -0.711 RESID 616 (V): H 8.663 8.663 8.159 0.504 RESID 617 (R): N 120.178 120.178 119.219 0.959 RESID 617 (R): C 176.463 176.463 178.872 -2.409 RESID 617 (R): CA 59.903 59.903 59.700 0.203 RESID 617 (R): CB 29.226 29.226 29.838 -0.612 RESID 617 (R): H 7.942 7.942 7.912 0.030 RESID 618 (E): N 120.055 120.055 119.510 0.545 RESID 618 (E): C 176.091 176.091 179.172 -3.081 RESID 618 (E): CA 59.107 59.107 59.020 0.087 RESID 618 (E): CB 28.470 28.470 29.422 -0.953 RESID 618 (E): H 8.206 8.206 7.857 0.349 RESID 619 (L): N 119.596 119.596 121.507 -1.911 RESID 619 (L): C 175.412 175.412 178.638 -3.226 RESID 619 (L): CA 57.792 57.792 58.409 -0.617 RESID 619 (L): CB 41.028 41.028 42.035 -1.007 RESID 619 (L): H 8.339 8.339 7.993 0.346 RESID 620 (R): N 118.253 118.253 118.607 -0.354 RESID 620 (R): C 175.160 175.160 178.610 -3.450 RESID 620 (R): CA 59.949 59.949 59.936 0.013 RESID 620 (R): CB 29.042 29.042 30.099 -1.057 RESID 620 (R): H 8.405 8.405 7.821 0.584 RESID 621 (S): N 114.318 114.318 114.807 -0.489 RESID 621 (S): C 174.152 174.152 176.706 -2.554 RESID 621 (S): CA 61.594 61.594 61.700 -0.106 RESID 621 (S): CB 62.577 62.577 62.788 -0.211 RESID 621 (S): H 7.862 7.862 7.725 0.137 RESID 622 (I): N 123.691 123.691 122.920 0.771 RESID 622 (I): C 175.893 175.893 178.267 -2.374 RESID 622 (I): CA 65.332 65.332 65.395 -0.063 RESID 622 (I): CB 37.774 37.774 38.114 -0.340 RESID 622 (I): H 8.331 8.331 7.532 0.799 RESID 623 (I): N 121.094 121.094 120.766 0.328 RESID 623 (I): C 174.404 174.404 178.057 -3.653 RESID 623 (I): CA 65.140 65.140 65.975 -0.835 RESID 623 (I): CB 37.267 37.267 37.563 -0.296 RESID 623 (I): H 8.351 8.351 7.706 0.645 RESID 624 (E): N 119.352 119.352 119.399 -0.047 RESID 624 (E): C 176.485 176.485 179.357 -2.872 RESID 624 (E): CA 59.415 59.415 60.099 -0.683 RESID 624 (E): CB 28.203 28.203 29.567 -1.364 RESID 624 (E): H 8.251 8.251 8.126 0.125 RESID 625 (T): N 116.447 116.447 113.089 3.358 RESID 625 (T): C 173.560 173.560 176.601 -3.041 RESID 625 (T): CA 66.507 66.507 66.030 0.477 RESID 625 (T): CB 68.259 68.259 68.555 -0.296 RESID 625 (T): H 8.202 8.202 7.842 0.360 RESID 626 (M): N 122.740 122.740 121.178 1.562 RESID 626 (M): C 175.444 175.444 178.326 -2.882 RESID 626 (M): CA 59.415 59.415 59.505 -0.090 RESID 626 (M): CB 32.915 32.915 32.320 0.595 RESID 626 (M): H 8.495 8.495 8.113 0.382 RESID 627 (K): N 120.543 120.543 119.716 0.827 RESID 627 (K): C 176.080 176.080 179.027 -2.947 RESID 627 (K): CA 59.971 59.971 59.982 -0.011 RESID 627 (K): CB 31.955 31.955 32.175 -0.220 RESID 627 (K): H 8.580 8.580 8.302 0.278 RESID 628 (D): N 119.427 119.427 120.033 -0.606 RESID 628 (D): C 175.236 175.236 178.695 -3.459 RESID 628 (D): CA 57.490 57.490 58.090 -0.600 RESID 628 (D): CB 40.839 40.839 40.689 0.150 RESID 628 (D): H 7.762 7.762 7.699 0.063 RESID 629 (Q): N 119.617 119.617 119.403 0.214 RESID 629 (Q): CA 58.891 58.891 58.603 0.288 RESID 629 (Q): CB 27.688 27.688 28.485 -0.797 RESID 629 (Q): H 8.456 8.456 7.833 0.623 RESID 630 (Q): N 119.192 119.192 119.273 -0.081 RESID 630 (Q): C 174.973 174.973 178.708 -3.735 RESID 630 (Q): CA 59.140 59.140 59.419 -0.279 RESID 630 (Q): CB 27.563 27.563 28.651 -1.088 RESID 630 (Q): H 8.548 8.548 8.295 0.253 RESID 631 (K): N 118.024 118.024 119.216 -1.192 RESID 631 (K): C 176.222 176.222 179.406 -3.184 RESID 631 (K): CA 59.409 59.409 58.734 0.675 RESID 631 (K): CB 31.684 31.684 32.203 -0.518 RESID 631 (K): H 7.722 7.722 7.996 -0.274 RESID 632 (R): N 118.369 118.369 119.881 -1.512 RESID 632 (R): C 176.156 176.156 178.977 -2.821 RESID 632 (R): CA 59.409 59.409 59.267 0.142 RESID 632 (R): CB 29.624 29.624 29.957 -0.333 RESID 632 (R): H 7.773 7.773 7.957 -0.184 RESID 633 (E): N 119.542 119.542 119.586 -0.044 RESID 633 (E): C 175.883 175.883 179.107 -3.224 RESID 633 (E): CA 59.014 59.014 59.182 -0.168 RESID 633 (E): CB 28.284 28.284 29.502 -1.218 RESID 633 (E): H 8.391 8.391 7.848 0.543 RESID 634 (I): N 119.324 119.324 120.280 -0.956 RESID 634 (I): C 174.437 174.437 178.067 -3.630 RESID 634 (I): CA 63.516 63.516 65.273 -1.757 RESID 634 (I): CB 35.626 35.626 37.675 -2.049 RESID 634 (I): H 8.363 8.363 7.898 0.465 RESID 635 (K): N 119.273 119.273 119.204 0.069 RESID 635 (K): C 176.397 176.397 179.450 -3.053 RESID 635 (K): CA 59.858 59.858 59.133 0.725 RESID 635 (K): CB 31.484 31.484 31.674 -0.190 RESID 635 (K): H 7.844 7.844 7.948 -0.104 RESID 636 (Q): N 119.213 119.213 119.355 -0.142 RESID 636 (Q): C 175.532 175.532 178.561 -3.029 RESID 636 (Q): CA 58.878 58.878 59.034 -0.156 RESID 636 (Q): CB 27.688 27.688 28.430 -0.742 RESID 636 (Q): H 7.894 7.894 7.643 0.251 RESID 637 (L): N 121.234 121.234 120.554 0.680 RESID 637 (L): C 175.937 175.937 178.775 -2.838 RESID 637 (L): CA 58.486 58.486 58.038 0.448 RESID 637 (L): CB 41.412 41.412 41.944 -0.532 RESID 637 (L): H 8.093 8.093 7.510 0.583 RESID 638 (L): N 118.970 118.970 118.821 0.149 RESID 638 (L): C 176.912 176.912 179.118 -2.206 RESID 638 (L): CA 58.051 58.051 58.737 -0.686 RESID 638 (L): CB 40.846 40.846 41.569 -0.723 RESID 638 (L): H 8.795 8.795 7.841 0.954 RESID 639 (S): N 115.296 115.296 114.650 0.646 RESID 639 (S): C 174.130 174.130 177.024 -2.894 RESID 639 (S): CA 61.609 61.609 61.786 -0.177 RESID 639 (S): CB 62.457 62.457 62.877 -0.420 RESID 639 (S): H 8.145 8.145 7.881 0.264 RESID 640 (E): N 122.437 122.437 123.021 -0.584 RESID 640 (E): C 176.529 176.529 178.980 -2.451 RESID 640 (E): CA 59.157 59.157 59.419 -0.262 RESID 640 (E): CB 28.003 28.003 29.589 -1.586 RESID 640 (E): H 8.123 8.123 7.622 0.501 RESID 641 (L): N 121.845 121.845 120.535 1.310 RESID 641 (L): C 175.718 175.718 178.396 -2.678 RESID 641 (L): CA 58.037 58.037 57.729 0.308 RESID 641 (L): CB 40.591 40.591 42.003 -1.412 RESID 641 (L): H 8.663 8.663 8.161 0.502 RESID 642 (D): N 120.749 120.749 119.947 0.802 RESID 642 (D): C 175.587 175.587 179.012 -3.425 RESID 642 (D): CA 57.772 57.772 57.574 0.198 RESID 642 (D): CB 40.312 40.312 39.983 0.329 RESID 642 (D): H 8.527 8.527 8.148 0.379 RESID 643 (E): N 119.649 119.649 118.921 0.728 RESID 643 (E): C 175.619 175.619 179.108 -3.489 RESID 643 (E): CA 58.956 58.956 58.879 0.077 RESID 643 (E): CB 28.236 28.236 29.276 -1.040 RESID 643 (E): H 8.035 8.035 7.668 0.367 RESID 644 (E): N 118.804 118.804 119.664 -0.860 RESID 644 (E): C 176.102 176.102 179.152 -3.050 RESID 644 (E): CA 58.867 58.867 59.414 -0.547 RESID 644 (E): CB 27.909 27.909 29.539 -1.630 RESID 644 (E): H 8.024 8.024 7.671 0.353 RESID 645 (K): N 118.824 118.824 118.926 -0.102 RESID 645 (K): C 176.848 176.848 179.002 -2.154 RESID 645 (K): CA 60.234 60.234 59.383 0.851 RESID 645 (K): CB 31.593 31.593 32.351 -0.758 RESID 645 (K): H 7.889 7.889 8.022 -0.133 RESID 646 (K): N 119.745 119.745 120.303 -0.558 RESID 646 (K): C 176.933 176.933 179.268 -2.335 RESID 646 (K): CA 60.264 60.264 59.636 0.628 RESID 646 (K): CB 31.437 31.437 32.419 -0.982 RESID 646 (K): H 8.042 8.042 7.514 0.528 RESID 647 (I): N 119.713 119.713 119.526 0.187 RESID 647 (I): C 175.433 175.433 177.856 -2.423 RESID 647 (I): CA 64.886 64.886 65.232 -0.346 RESID 647 (I): CB 37.714 37.714 37.712 0.002 RESID 647 (I): H 8.038 8.038 7.842 0.196 RESID 648 (R): N 120.784 120.784 120.509 0.275 RESID 648 (R): C 174.721 174.721 178.752 -4.031 RESID 648 (R): CA 60.218 60.218 59.623 0.595 RESID 648 (R): H 8.121 8.121 7.741 0.380 RESID 649 (L): N 121.582 121.582 119.126 2.456 RESID 649 (L): C 176.573 176.573 179.231 -2.658 RESID 649 (L): CA 58.047 58.047 58.144 -0.097 RESID 649 (L): CB 40.730 40.730 41.618 -0.888 RESID 649 (L): H 8.613 8.613 8.157 0.456 RESID 650 (R): N 119.686 119.686 118.475 1.211 RESID 650 (R): C 175.992 175.992 178.859 -2.867 RESID 650 (R): CA 59.145 59.145 59.325 -0.180 RESID 650 (R): CB 28.829 28.829 29.906 -1.077 RESID 650 (R): H 7.644 7.644 7.541 0.103 RESID 651 (L): N 121.140 121.140 121.587 -0.447 RESID 651 (L): C 175.433 175.433 178.761 -3.328 RESID 651 (L): CA 57.772 57.772 58.031 -0.259 RESID 651 (L): CB 41.644 41.644 41.860 -0.216 RESID 651 (L): H 8.175 8.175 8.051 0.124 RESID 652 (Q): N 118.409 118.409 118.231 0.178 RESID 652 (Q): C 175.160 175.160 178.607 -3.447 RESID 652 (Q): CA 59.020 59.020 58.811 0.209 RESID 652 (Q): CB 28.517 28.517 28.750 -0.233 RESID 652 (Q): H 8.686 8.686 7.667 1.019 RESID 653 (M): N 118.707 118.707 119.611 -0.904 RESID 653 (M): C 175.247 175.247 178.928 -3.681 RESID 653 (M): CA 60.242 60.242 56.834 3.408 RESID 653 (M): CB 31.589 31.589 31.785 -0.196 RESID 653 (M): H 7.883 7.883 7.667 0.216 RESID 654 (E): N 119.578 119.578 119.727 -0.149 RESID 654 (E): C 176.277 176.277 179.015 -2.738 RESID 654 (E): CA 59.145 59.145 59.563 -0.418 RESID 654 (E): CB 28.818 28.818 29.673 -0.855 RESID 654 (E): H 8.080 8.080 7.843 0.237 RESID 655 (V): N 119.714 119.714 119.213 0.501 RESID 655 (V): C 174.218 174.218 177.758 -3.540 RESID 655 (V): CA 67.083 67.083 66.714 0.369 RESID 655 (V): CB 30.702 30.702 31.508 -0.806 RESID 655 (V): H 8.620 8.620 7.492 1.128 RESID 656 (N): N 119.340 119.340 118.730 0.610 RESID 656 (N): CA 56.151 56.151 56.770 -0.619 RESID 656 (N): CB 37.274 37.274 38.139 -0.865 RESID 656 (N): H 8.353 8.353 7.961 0.392 RESID 657 (D): N 121.097 121.097 121.010 0.087 RESID 657 (D): C 176.091 176.091 178.216 -2.125 RESID 657 (D): CA 57.510 57.510 57.477 0.033 RESID 657 (D): CB 39.460 39.460 41.221 -1.761 RESID 657 (D): H 8.103 8.103 7.703 0.400 RESID 658 (I): N 122.946 122.946 120.611 2.335 RESID 658 (I): C 174.218 174.218 177.359 -3.141 RESID 658 (I): CA 65.171 65.171 64.092 1.079 RESID 658 (I): CB 37.547 37.547 38.029 -0.482 RESID 658 (I): H 8.099 8.099 7.864 0.235 RESID 659 (K): N 118.621 118.621 120.707 -2.086 RESID 659 (K): C 176.255 176.255 178.628 -2.373 RESID 659 (K): CA 60.204 60.204 59.817 0.387 RESID 659 (K): CB 31.486 31.486 32.178 -0.692 RESID 659 (K): H 8.428 8.428 8.260 0.168 RESID 660 (K): N 117.734 117.734 119.260 -1.526 RESID 660 (K): C 175.806 175.806 178.951 -3.145 RESID 660 (K): CA 58.869 58.869 58.762 0.107 RESID 660 (K): CB 31.618 31.618 32.086 -0.468 RESID 660 (K): H 7.809 7.809 7.760 0.049 RESID 661 (A): N 122.152 122.152 121.276 0.876 RESID 661 (A): C 176.744 176.744 179.703 -2.959 RESID 661 (A): CA 54.060 54.060 54.857 -0.797 RESID 661 (A): CB 17.727 17.727 18.284 -0.557 RESID 661 (A): H 7.758 7.758 7.702 0.056 RESID 662 (L): N 117.559 117.559 118.657 -1.098 RESID 662 (L): C 174.864 174.864 178.725 -3.861 RESID 662 (L): CA 56.138 56.138 57.634 -1.496 RESID 662 (L): CB 41.646 41.646 42.162 -0.516 RESID 662 (L): H 7.898 7.898 8.012 -0.114 RESID 663 (Q): N 117.521 117.521 117.525 -0.004 RESID 663 (Q): C 173.002 173.002 177.631 -4.629 RESID 663 (Q): CA 56.399 56.399 57.457 -1.058 RESID 663 (Q): CB 28.458 28.458 29.070 -0.612 RESID 663 (Q): H 7.711 7.711 7.844 -0.133 RESID 664 (S): N 115.466 115.466 114.383 1.083 RESID 664 (S): C 170.285 170.285 174.026 -3.741 RESID 664 (S): CA 58.598 58.598 60.248 -1.650 RESID 664 (S): CB 63.777 63.777 63.645 0.132 RESID 664 (S): H 7.891 7.891 7.786 0.105 N HA C CA CB H RESID 594 (E): -2.083 ----- -3.778 -1.913 -0.576 -0.296 RESID 595 (G): -1.861 ----- -3.609 -0.319 ----- -0.144 RESID 596 (K): -0.008 ----- -3.022 0.376 -1.986 0.504 RESID 597 (P): ----- ----- -2.095 0.076 -0.179 ----- RESID 598 (K): -0.038 ----- -1.744 -0.083 -2.065 0.069 RESID 599 (M): -1.665 ----- -2.433 -0.813 -1.480 -0.431 RESID 600 (E): 1.282 ----- -3.497 -2.289 -1.129 -0.233 RESID 601 (P): ----- ----- -1.763 0.182 -0.552 ----- RESID 602 (A): -1.024 ----- -0.982 0.897 -1.744 0.122 RESID 603 (A): -2.618 ----- -2.263 1.195 -1.734 0.180 RESID 604 (S): -1.829 ----- -4.291 -2.038 0.331 -0.463 RESID 605 (S): 2.919 ----- -4.218 -0.822 0.426 0.312 RESID 606 (Q): 0.380 ----- -3.536 -0.227 -0.681 0.936 RESID 607 (A): 0.831 ----- -2.198 -0.736 -0.522 0.561 RESID 608 (A): 0.119 ----- -2.488 -0.382 0.022 0.365 RESID 609 (V): -0.231 ----- -3.662 -0.746 -0.299 0.359 RESID 610 (E): -0.630 ----- -2.884 -0.912 -0.860 0.366 RESID 611 (E): 0.064 ----- -3.143 -0.124 -1.259 0.468 RESID 612 (L): -0.013 ----- -3.336 0.051 -0.106 0.136 RESID 613 (R): 0.268 ----- -1.960 0.059 -0.747 0.338 RESID 614 (T): 0.631 ----- -3.437 -0.549 -0.040 0.364 RESID 615 (Q): -0.380 ----- -2.431 0.042 -0.325 0.466 RESID 616 (V): -0.511 ----- -3.963 0.185 -0.711 0.504 RESID 617 (R): 0.959 ----- -2.409 0.203 -0.612 0.030 RESID 618 (E): 0.545 ----- -3.081 0.087 -0.953 0.349 RESID 619 (L): -1.911 ----- -3.226 -0.617 -1.007 0.346 RESID 620 (R): -0.354 ----- -3.450 0.013 -1.057 0.584 RESID 621 (S): -0.489 ----- -2.554 -0.106 -0.211 0.137 RESID 622 (I): 0.771 ----- -2.374 -0.063 -0.340 0.799 RESID 623 (I): 0.328 ----- -3.653 -0.835 -0.296 0.645 RESID 624 (E): -0.047 ----- -2.872 -0.683 -1.364 0.125 RESID 625 (T): 3.358 ----- -3.041 0.477 -0.296 0.360 RESID 626 (M): 1.562 ----- -2.882 -0.090 0.595 0.382 RESID 627 (K): 0.827 ----- -2.947 -0.011 -0.220 0.278 RESID 628 (D): -0.606 ----- -3.459 -0.600 0.150 0.063 RESID 629 (Q): 0.214 ----- ----- 0.288 -0.797 0.623 RESID 630 (Q): -0.081 ----- -3.735 -0.279 -1.088 0.253 RESID 631 (K): -1.192 ----- -3.184 0.675 -0.518 -0.274 RESID 632 (R): -1.512 ----- -2.821 0.142 -0.333 -0.184 RESID 633 (E): -0.044 ----- -3.224 -0.168 -1.218 0.543 RESID 634 (I): -0.956 ----- -3.630 -1.757 -2.049 0.465 RESID 635 (K): 0.069 ----- -3.053 0.725 -0.190 -0.104 RESID 636 (Q): -0.142 ----- -3.029 -0.156 -0.742 0.251 RESID 637 (L): 0.680 ----- -2.838 0.448 -0.532 0.583 RESID 638 (L): 0.149 ----- -2.206 -0.686 -0.723 0.954 RESID 639 (S): 0.646 ----- -2.894 -0.177 -0.420 0.264 RESID 640 (E): -0.584 ----- -2.451 -0.262 -1.586 0.501 RESID 641 (L): 1.310 ----- -2.678 0.308 -1.412 0.502 RESID 642 (D): 0.802 ----- -3.425 0.198 0.329 0.379 RESID 643 (E): 0.728 ----- -3.489 0.077 -1.040 0.367 RESID 644 (E): -0.860 ----- -3.050 -0.547 -1.630 0.353 RESID 645 (K): -0.102 ----- -2.154 0.851 -0.758 -0.133 RESID 646 (K): -0.558 ----- -2.335 0.628 -0.982 0.528 RESID 647 (I): 0.187 ----- -2.423 -0.346 0.002 0.196 RESID 648 (R): 0.275 ----- -4.031 0.595 ----- 0.380 RESID 649 (L): 2.456 ----- -2.658 -0.097 -0.888 0.456 RESID 650 (R): 1.211 ----- -2.867 -0.180 -1.077 0.103 RESID 651 (L): -0.447 ----- -3.328 -0.259 -0.216 0.124 RESID 652 (Q): 0.178 ----- -3.447 0.209 -0.233 1.019 RESID 653 (M): -0.904 ----- -3.681 3.408 -0.196 0.216 RESID 654 (E): -0.149 ----- -2.738 -0.418 -0.855 0.237 RESID 655 (V): 0.501 ----- -3.540 0.369 -0.806 1.128 RESID 656 (N): 0.610 ----- ----- -0.619 -0.865 0.392 RESID 657 (D): 0.087 ----- -2.125 0.033 -1.761 0.400 RESID 658 (I): 2.335 ----- -3.141 1.079 -0.482 0.235 RESID 659 (K): -2.086 ----- -2.373 0.387 -0.692 0.168 RESID 660 (K): -1.526 ----- -3.145 0.107 -0.468 0.049 RESID 661 (A): 0.876 ----- -2.959 -0.797 -0.557 0.056 RESID 662 (L): -1.098 ----- -3.861 -1.496 -0.516 -0.114 RESID 663 (Q): -0.004 ----- -4.629 -1.058 -0.612 -0.133 RESID 664 (S): 1.083 ----- -3.741 -1.650 0.132 0.105 DATA CS_STAT_INFO N RMS: 1.130 ppm Count: 70 Average Difference: -0.006 +/- 1.138 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.069 ppm Count: 70 Average Difference: 2.993 +/- 0.681 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 72 Average Difference: 0.159 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 70 Average Difference: 0.730 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 70 Average Difference: -0.277 +/- 0.321 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 120.385 2.400 RESID 593 (M): C 172.571 172.571 176.380 -3.809 RESID 593 (M): CA 55.315 55.315 54.786 0.529 RESID 593 (M): CB 32.362 32.362 34.575 -2.212 RESID 593 (M): H 8.561 8.561 8.331 0.230 RESID 594 (E): N 122.917 122.917 121.698 1.219 RESID 594 (E): C 173.462 173.462 177.450 -3.988 RESID 594 (E): CA 56.350 56.350 57.285 -0.935 RESID 594 (E): CB 29.674 29.674 30.009 -0.335 RESID 594 (E): H 8.539 8.539 8.765 -0.226 RESID 595 (G): N 109.978 109.978 105.758 4.220 RESID 595 (G): C 170.285 170.285 173.704 -3.419 RESID 595 (G): CA 44.822 44.822 45.049 -0.227 RESID 595 (G): H 8.387 8.387 7.824 0.563 RESID 596 (K): N 121.849 121.849 119.089 2.760 RESID 596 (K): C 171.403 171.403 175.004 -3.601 RESID 596 (K): CA 53.942 53.942 56.097 -2.155 RESID 596 (K): CB 31.959 31.959 31.209 0.750 RESID 596 (K): H 8.137 8.137 8.173 -0.036 RESID 597 (P): C 173.560 173.560 176.598 -3.038 RESID 597 (P): CA 62.855 62.855 63.802 -0.947 RESID 597 (P): CB 32.387 32.387 32.374 0.013 RESID 598 (K): N 121.659 121.659 118.070 3.589 RESID 598 (K): C 173.209 173.209 176.577 -3.368 RESID 598 (K): CA 56.286 56.286 55.268 1.018 RESID 598 (K): CB 32.387 32.387 31.215 1.172 RESID 598 (K): H 8.382 8.382 7.779 0.603 RESID 599 (M): N 121.884 121.884 118.920 2.964 RESID 599 (M): C 172.476 172.476 176.851 -4.375 RESID 599 (M): CA 55.038 55.038 57.685 -2.647 RESID 599 (M): CB 32.708 32.708 32.820 -0.112 RESID 599 (M): H 8.321 8.321 8.362 -0.041 RESID 600 (E): N 124.028 124.028 119.841 4.187 RESID 600 (E): C 171.293 171.293 174.552 -3.259 RESID 600 (E): CA 53.952 53.952 54.089 -0.137 RESID 600 (E): CB 28.933 28.933 30.500 -1.567 RESID 600 (E): H 8.456 8.456 8.090 0.366 RESID 601 (P): C 173.683 173.683 176.414 -2.731 RESID 601 (P): CA 63.104 63.104 62.585 0.519 RESID 601 (P): CB 31.571 31.571 32.657 -1.086 RESID 602 (A): N 123.810 123.810 122.026 1.784 RESID 602 (A): C 174.973 174.973 178.191 -3.218 RESID 602 (A): CA 52.579 52.579 52.230 0.349 RESID 602 (A): CB 18.396 18.396 19.397 -1.001 RESID 602 (A): H 8.446 8.446 8.254 0.192 RESID 603 (A): N 123.060 123.060 122.492 0.568 RESID 603 (A): C 174.957 174.957 178.070 -3.113 RESID 603 (A): CA 52.831 52.831 53.587 -0.755 RESID 603 (A): CB 18.511 18.511 18.981 -0.470 RESID 603 (A): H 8.331 8.331 8.332 -0.001 RESID 604 (S): N 113.944 113.944 114.772 -0.828 RESID 604 (S): C 172.290 172.290 175.270 -2.980 RESID 604 (S): CA 58.565 58.565 57.536 1.029 RESID 604 (S): CB 63.553 63.553 64.359 -0.806 RESID 604 (S): H 8.191 8.191 8.091 0.100 RESID 605 (S): N 118.421 118.421 120.613 -2.192 RESID 605 (S): C 172.251 172.251 176.635 -4.384 RESID 605 (S): CA 59.674 59.674 60.941 -1.267 RESID 605 (S): CB 63.467 63.467 63.086 0.381 RESID 605 (S): H 8.442 8.442 8.809 -0.367 RESID 606 (Q): N 121.762 121.762 120.932 0.830 RESID 606 (Q): C 174.393 174.393 177.670 -3.277 RESID 606 (Q): CA 57.781 57.781 59.128 -1.347 RESID 606 (Q): CB 27.901 27.901 28.458 -0.557 RESID 606 (Q): H 8.361 8.361 8.595 -0.234 RESID 607 (A): N 122.525 122.525 120.516 2.009 RESID 607 (A): C 176.737 176.737 178.790 -2.053 RESID 607 (A): CA 54.398 54.398 54.346 0.052 RESID 607 (A): CB 17.591 17.591 18.119 -0.528 RESID 607 (A): H 8.189 8.189 8.287 -0.098 RESID 608 (A): N 121.011 121.011 121.790 -0.779 RESID 608 (A): C 177.306 177.306 179.701 -2.395 RESID 608 (A): CA 54.499 54.499 55.000 -0.501 RESID 608 (A): CB 18.152 18.152 18.242 -0.090 RESID 608 (A): H 8.054 8.054 7.520 0.534 RESID 609 (V): N 117.809 117.809 118.574 -0.765 RESID 609 (V): C 174.481 174.481 178.103 -3.622 RESID 609 (V): CA 66.272 66.272 66.570 -0.298 RESID 609 (V): CB 30.991 30.991 31.132 -0.141 RESID 609 (V): H 7.884 7.884 7.690 0.194 RESID 610 (E): N 119.578 119.578 120.048 -0.470 RESID 610 (E): C 176.189 176.189 179.109 -2.920 RESID 610 (E): CA 58.981 58.981 59.940 -0.959 RESID 610 (E): CB 28.249 28.249 29.445 -1.196 RESID 610 (E): H 8.050 8.050 7.848 0.202 RESID 611 (E): N 119.896 119.896 120.305 -0.409 RESID 611 (E): C 176.102 176.102 179.245 -3.143 RESID 611 (E): CA 59.065 59.065 59.210 -0.145 RESID 611 (E): CB 28.407 28.407 29.741 -1.334 RESID 611 (E): H 8.084 8.084 7.914 0.170 RESID 612 (L): N 120.255 120.255 120.493 -0.238 RESID 612 (L): C 175.499 175.499 178.966 -3.467 RESID 612 (L): CA 57.766 57.766 57.848 -0.082 RESID 612 (L): CB 41.673 41.673 41.236 0.437 RESID 612 (L): H 7.890 7.890 7.930 -0.040 RESID 613 (R): N 119.566 119.566 119.250 0.316 RESID 613 (R): C 176.375 176.375 178.688 -2.313 RESID 613 (R): CA 60.238 60.238 59.356 0.882 RESID 613 (R): CB 29.383 29.383 29.933 -0.551 RESID 613 (R): H 8.664 8.664 8.364 0.300 RESID 614 (T): N 116.563 116.563 113.199 3.364 RESID 614 (T): C 173.276 173.276 176.825 -3.549 RESID 614 (T): CA 66.523 66.523 66.394 0.129 RESID 614 (T): CB 68.157 68.157 68.123 0.035 RESID 614 (T): H 8.094 8.094 7.933 0.161 RESID 615 (Q): N 121.133 121.133 121.934 -0.801 RESID 615 (Q): C 176.025 176.025 178.615 -2.590 RESID 615 (Q): CA 59.149 59.149 59.147 0.002 RESID 615 (Q): CB 28.249 28.249 28.851 -0.602 RESID 615 (Q): H 8.130 8.130 7.769 0.361 RESID 616 (V): N 119.974 119.974 119.825 0.149 RESID 616 (V): C 174.130 174.130 178.354 -4.224 RESID 616 (V): CA 67.172 67.172 66.407 0.765 RESID 616 (V): CB 30.864 30.864 31.315 -0.451 RESID 616 (V): H 8.663 8.663 8.307 0.356 RESID 617 (R): N 120.178 120.178 119.395 0.783 RESID 617 (R): C 176.463 176.463 178.679 -2.216 RESID 617 (R): CA 59.903 59.903 59.157 0.746 RESID 617 (R): CB 29.226 29.226 29.576 -0.350 RESID 617 (R): H 7.942 7.942 7.947 -0.005 RESID 618 (E): N 120.055 120.055 119.680 0.375 RESID 618 (E): C 176.091 176.091 179.225 -3.134 RESID 618 (E): CA 59.107 59.107 59.360 -0.253 RESID 618 (E): CB 28.470 28.470 29.519 -1.049 RESID 618 (E): H 8.206 8.206 7.640 0.566 RESID 619 (L): N 119.596 119.596 120.562 -0.966 RESID 619 (L): C 175.412 175.412 178.596 -3.184 RESID 619 (L): CA 57.792 57.792 57.286 0.506 RESID 619 (L): CB 41.028 41.028 41.917 -0.889 RESID 619 (L): H 8.339 8.339 8.020 0.319 RESID 620 (R): N 118.253 118.253 119.353 -1.100 RESID 620 (R): C 175.160 175.160 178.646 -3.486 RESID 620 (R): CA 59.949 59.949 59.814 0.135 RESID 620 (R): CB 29.042 29.042 29.837 -0.794 RESID 620 (R): H 8.405 8.405 8.084 0.321 RESID 621 (S): N 114.318 114.318 115.452 -1.134 RESID 621 (S): C 174.152 174.152 176.771 -2.619 RESID 621 (S): CA 61.594 61.594 62.350 -0.756 RESID 621 (S): CB 62.577 62.577 62.904 -0.327 RESID 621 (S): H 7.862 7.862 7.581 0.281 RESID 622 (I): N 123.691 123.691 122.471 1.220 RESID 622 (I): C 175.893 175.893 177.589 -1.696 RESID 622 (I): CA 65.332 65.332 65.380 -0.048 RESID 622 (I): CB 37.774 37.774 37.967 -0.193 RESID 622 (I): H 8.331 8.331 7.362 0.969 RESID 623 (I): N 121.094 121.094 120.474 0.620 RESID 623 (I): C 174.404 174.404 177.752 -3.348 RESID 623 (I): CA 65.140 65.140 66.336 -1.196 RESID 623 (I): CB 37.267 37.267 37.859 -0.592 RESID 623 (I): H 8.351 8.351 8.134 0.217 RESID 624 (E): N 119.352 119.352 119.224 0.128 RESID 624 (E): C 176.485 176.485 179.070 -2.585 RESID 624 (E): CA 59.415 59.415 59.910 -0.495 RESID 624 (E): CB 28.203 28.203 29.411 -1.208 RESID 624 (E): H 8.251 8.251 7.905 0.346 RESID 625 (T): N 116.447 116.447 116.785 -0.338 RESID 625 (T): C 173.560 173.560 176.564 -3.004 RESID 625 (T): CA 66.507 66.507 66.381 0.126 RESID 625 (T): CB 68.259 68.259 68.787 -0.528 RESID 625 (T): H 8.202 8.202 7.589 0.613 RESID 626 (M): N 122.740 122.740 121.277 1.463 RESID 626 (M): C 175.444 175.444 177.587 -2.143 RESID 626 (M): CA 59.415 59.415 58.963 0.452 RESID 626 (M): CB 32.915 32.915 32.649 0.266 RESID 626 (M): H 8.495 8.495 8.197 0.298 RESID 627 (K): N 120.543 120.543 120.628 -0.085 RESID 627 (K): C 176.080 176.080 178.770 -2.690 RESID 627 (K): CA 59.971 59.971 59.648 0.323 RESID 627 (K): CB 31.955 31.955 32.294 -0.339 RESID 627 (K): H 8.580 8.580 8.040 0.540 RESID 628 (D): N 119.427 119.427 119.387 0.040 RESID 628 (D): C 175.236 175.236 178.355 -3.119 RESID 628 (D): CA 57.490 57.490 57.754 -0.264 RESID 628 (D): CB 40.839 40.839 40.870 -0.031 RESID 628 (D): H 7.762 7.762 7.729 0.033 RESID 629 (Q): N 119.617 119.617 119.709 -0.092 RESID 629 (Q): CA 58.891 58.891 59.160 -0.269 RESID 629 (Q): CB 27.688 27.688 28.902 -1.214 RESID 629 (Q): H 8.456 8.456 8.146 0.310 RESID 630 (Q): N 119.192 119.192 118.857 0.335 RESID 630 (Q): C 174.973 174.973 178.410 -3.437 RESID 630 (Q): CA 59.140 59.140 58.589 0.551 RESID 630 (Q): CB 27.563 27.563 28.427 -0.865 RESID 630 (Q): H 8.548 8.548 8.200 0.348 RESID 631 (K): N 118.024 118.024 120.640 -2.616 RESID 631 (K): C 176.222 176.222 179.348 -3.126 RESID 631 (K): CA 59.409 59.409 59.591 -0.182 RESID 631 (K): CB 31.684 31.684 32.264 -0.580 RESID 631 (K): H 7.722 7.722 7.586 0.136 RESID 632 (R): N 118.369 118.369 119.547 -1.178 RESID 632 (R): C 176.156 176.156 178.662 -2.506 RESID 632 (R): CA 59.409 59.409 59.969 -0.560 RESID 632 (R): CB 29.624 29.624 30.190 -0.566 RESID 632 (R): H 7.773 7.773 7.882 -0.109 RESID 633 (E): N 119.542 119.542 119.964 -0.422 RESID 633 (E): C 175.883 175.883 179.235 -3.352 RESID 633 (E): CA 59.014 59.014 59.883 -0.869 RESID 633 (E): CB 28.284 28.284 29.592 -1.308 RESID 633 (E): H 8.391 8.391 7.891 0.500 RESID 634 (I): N 119.324 119.324 117.184 2.140 RESID 634 (I): C 174.437 174.437 177.769 -3.332 RESID 634 (I): CA 63.516 63.516 64.752 -1.236 RESID 634 (I): CB 35.626 35.626 37.458 -1.832 RESID 634 (I): H 8.363 8.363 7.743 0.620 RESID 635 (K): N 119.273 119.273 120.563 -1.290 RESID 635 (K): C 176.397 176.397 178.986 -2.589 RESID 635 (K): CA 59.858 59.858 58.913 0.945 RESID 635 (K): CB 31.484 31.484 31.738 -0.254 RESID 635 (K): H 7.844 7.844 7.831 0.013 RESID 636 (Q): N 119.213 119.213 119.180 0.033 RESID 636 (Q): C 175.532 175.532 178.760 -3.228 RESID 636 (Q): CA 58.878 58.878 59.013 -0.135 RESID 636 (Q): CB 27.688 27.688 28.521 -0.833 RESID 636 (Q): H 7.894 7.894 8.101 -0.207 RESID 637 (L): N 121.234 121.234 121.128 0.106 RESID 637 (L): C 175.937 175.937 179.183 -3.246 RESID 637 (L): CA 58.486 58.486 57.896 0.590 RESID 637 (L): CB 41.412 41.412 42.046 -0.634 RESID 637 (L): H 8.093 8.093 7.936 0.157 RESID 638 (L): N 118.970 118.970 119.382 -0.412 RESID 638 (L): C 176.912 176.912 179.065 -2.153 RESID 638 (L): CA 58.051 58.051 58.370 -0.320 RESID 638 (L): CB 40.846 40.846 41.555 -0.709 RESID 638 (L): H 8.795 8.795 8.214 0.581 RESID 639 (S): N 115.296 115.296 115.390 -0.094 RESID 639 (S): C 174.130 174.130 176.884 -2.754 RESID 639 (S): CA 61.609 61.609 62.541 -0.932 RESID 639 (S): CB 62.457 62.457 62.850 -0.393 RESID 639 (S): H 8.145 8.145 8.012 0.133 RESID 640 (E): N 122.437 122.437 123.303 -0.866 RESID 640 (E): C 176.529 176.529 178.990 -2.461 RESID 640 (E): CA 59.157 59.157 59.312 -0.155 RESID 640 (E): CB 28.003 28.003 29.850 -1.847 RESID 640 (E): H 8.123 8.123 7.799 0.324 RESID 641 (L): N 121.845 121.845 121.276 0.569 RESID 641 (L): C 175.718 175.718 178.686 -2.968 RESID 641 (L): CA 58.037 58.037 57.800 0.237 RESID 641 (L): CB 40.591 40.591 42.092 -1.501 RESID 641 (L): H 8.663 8.663 8.202 0.461 RESID 642 (D): N 120.749 120.749 119.390 1.359 RESID 642 (D): C 175.587 175.587 178.812 -3.225 RESID 642 (D): CA 57.772 57.772 57.951 -0.179 RESID 642 (D): CB 40.312 40.312 40.485 -0.173 RESID 642 (D): H 8.527 8.527 8.207 0.320 RESID 643 (E): N 119.649 119.649 120.489 -0.840 RESID 643 (E): C 175.619 175.619 178.708 -3.089 RESID 643 (E): CA 58.956 58.956 59.711 -0.755 RESID 643 (E): CB 28.236 28.236 29.776 -1.540 RESID 643 (E): H 8.035 8.035 7.974 0.061 RESID 644 (E): N 118.804 118.804 118.974 -0.170 RESID 644 (E): C 176.102 176.102 179.147 -3.045 RESID 644 (E): CA 58.867 58.867 59.412 -0.545 RESID 644 (E): CB 27.909 27.909 29.594 -1.685 RESID 644 (E): H 8.024 8.024 8.068 -0.044 RESID 645 (K): N 118.824 118.824 118.789 0.035 RESID 645 (K): C 176.848 176.848 178.995 -2.147 RESID 645 (K): CA 60.234 60.234 59.377 0.857 RESID 645 (K): CB 31.593 31.593 32.286 -0.693 RESID 645 (K): H 7.889 7.889 7.697 0.192 RESID 646 (K): N 119.745 119.745 120.200 -0.455 RESID 646 (K): C 176.933 176.933 178.897 -1.964 RESID 646 (K): CA 60.264 60.264 58.734 1.530 RESID 646 (K): CB 31.437 31.437 32.003 -0.566 RESID 646 (K): H 8.042 8.042 7.670 0.372 RESID 647 (I): N 119.713 119.713 120.184 -0.471 RESID 647 (I): C 175.433 175.433 177.456 -2.023 RESID 647 (I): CA 64.886 64.886 64.395 0.491 RESID 647 (I): CB 37.714 37.714 38.054 -0.340 RESID 647 (I): H 8.038 8.038 7.793 0.245 RESID 648 (R): N 120.784 120.784 119.942 0.842 RESID 648 (R): C 174.721 174.721 178.799 -4.078 RESID 648 (R): CA 60.218 60.218 59.511 0.707 RESID 648 (R): H 8.121 8.121 7.987 0.134 RESID 649 (L): N 121.582 121.582 120.013 1.569 RESID 649 (L): C 176.573 176.573 178.381 -1.808 RESID 649 (L): CA 58.047 58.047 58.511 -0.464 RESID 649 (L): CB 40.730 40.730 41.941 -1.211 RESID 649 (L): H 8.613 8.613 8.199 0.414 RESID 650 (R): N 119.686 119.686 119.105 0.581 RESID 650 (R): C 175.992 175.992 178.852 -2.860 RESID 650 (R): CA 59.145 59.145 59.570 -0.425 RESID 650 (R): CB 28.829 28.829 30.111 -1.282 RESID 650 (R): H 7.644 7.644 7.598 0.046 RESID 651 (L): N 121.140 121.140 120.940 0.200 RESID 651 (L): C 175.433 175.433 178.388 -2.955 RESID 651 (L): CA 57.772 57.772 57.834 -0.062 RESID 651 (L): CB 41.644 41.644 41.827 -0.183 RESID 651 (L): H 8.175 8.175 7.881 0.294 RESID 652 (Q): N 118.409 118.409 118.735 -0.326 RESID 652 (Q): C 175.160 175.160 178.669 -3.509 RESID 652 (Q): CA 59.020 59.020 59.198 -0.178 RESID 652 (Q): CB 28.517 28.517 28.564 -0.047 RESID 652 (Q): H 8.686 8.686 7.799 0.887 RESID 653 (M): N 118.707 118.707 117.450 1.257 RESID 653 (M): C 175.247 175.247 178.832 -3.585 RESID 653 (M): CA 60.242 60.242 56.349 3.893 RESID 653 (M): CB 31.589 31.589 31.241 0.348 RESID 653 (M): H 7.883 7.883 7.844 0.039 RESID 654 (E): N 119.578 119.578 120.377 -0.799 RESID 654 (E): C 176.277 176.277 179.229 -2.952 RESID 654 (E): CA 59.145 59.145 59.477 -0.332 RESID 654 (E): CB 28.818 28.818 29.862 -1.044 RESID 654 (E): H 8.080 8.080 7.678 0.402 RESID 655 (V): N 119.714 119.714 119.364 0.350 RESID 655 (V): C 174.218 174.218 177.949 -3.731 RESID 655 (V): CA 67.083 67.083 65.612 1.471 RESID 655 (V): CB 30.702 30.702 31.005 -0.303 RESID 655 (V): H 8.620 8.620 8.114 0.506 RESID 656 (N): N 119.340 119.340 119.187 0.153 RESID 656 (N): CA 56.151 56.151 56.374 -0.223 RESID 656 (N): CB 37.274 37.274 38.203 -0.929 RESID 656 (N): H 8.353 8.353 8.159 0.194 RESID 657 (D): N 121.097 121.097 121.192 -0.095 RESID 657 (D): C 176.091 176.091 178.554 -2.463 RESID 657 (D): CA 57.510 57.510 57.882 -0.372 RESID 657 (D): CB 39.460 39.460 40.984 -1.524 RESID 657 (D): H 8.103 8.103 7.645 0.458 RESID 658 (I): N 122.946 122.946 119.639 3.307 RESID 658 (I): C 174.218 174.218 178.284 -4.066 RESID 658 (I): CA 65.171 65.171 64.755 0.416 RESID 658 (I): CB 37.547 37.547 37.468 0.079 RESID 658 (I): H 8.099 8.099 7.710 0.389 RESID 659 (K): N 118.621 118.621 119.890 -1.269 RESID 659 (K): C 176.255 176.255 179.107 -2.852 RESID 659 (K): CA 60.204 60.204 58.727 1.478 RESID 659 (K): CB 31.486 31.486 31.777 -0.291 RESID 659 (K): H 8.428 8.428 8.233 0.195 RESID 660 (K): N 117.734 117.734 119.560 -1.826 RESID 660 (K): C 175.806 175.806 178.885 -3.079 RESID 660 (K): CA 58.869 58.869 58.882 -0.013 RESID 660 (K): CB 31.618 31.618 32.570 -0.952 RESID 660 (K): H 7.809 7.809 7.925 -0.116 RESID 661 (A): N 122.152 122.152 121.834 0.318 RESID 661 (A): C 176.744 176.744 179.751 -3.007 RESID 661 (A): CA 54.060 54.060 54.902 -0.842 RESID 661 (A): CB 17.727 17.727 18.240 -0.513 RESID 661 (A): H 7.758 7.758 8.103 -0.345 RESID 662 (L): N 117.559 117.559 119.614 -2.055 RESID 662 (L): C 174.864 174.864 178.640 -3.776 RESID 662 (L): CA 56.138 56.138 57.998 -1.860 RESID 662 (L): CB 41.646 41.646 42.145 -0.499 RESID 662 (L): H 7.898 7.898 8.215 -0.317 RESID 663 (Q): N 117.521 117.521 118.535 -1.014 RESID 663 (Q): C 173.002 173.002 177.830 -4.828 RESID 663 (Q): CA 56.399 56.399 57.565 -1.166 RESID 663 (Q): CB 28.458 28.458 28.795 -0.337 RESID 663 (Q): H 7.711 7.711 7.926 -0.215 RESID 664 (S): N 115.466 115.466 113.476 1.990 RESID 664 (S): C 170.285 170.285 174.948 -4.663 RESID 664 (S): CA 58.598 58.598 59.263 -0.665 RESID 664 (S): CB 63.777 63.777 63.709 0.068 RESID 664 (S): H 7.891 7.891 7.942 -0.051 N HA C CA CB H RESID 594 (E): 1.219 ----- -3.988 -0.935 -0.335 -0.226 RESID 595 (G): 4.220 ----- -3.419 -0.227 ----- 0.563 RESID 596 (K): 2.760 ----- -3.601 -2.155 0.750 -0.036 RESID 597 (P): ----- ----- -3.038 -0.947 0.013 ----- RESID 598 (K): 3.589 ----- -3.368 1.018 1.172 0.603 RESID 599 (M): 2.964 ----- -4.375 -2.647 -0.112 -0.041 RESID 600 (E): 4.187 ----- -3.259 -0.137 -1.567 0.366 RESID 601 (P): ----- ----- -2.731 0.519 -1.086 ----- RESID 602 (A): 1.784 ----- -3.218 0.349 -1.001 0.192 RESID 603 (A): 0.568 ----- -3.113 -0.755 -0.470 -0.001 RESID 604 (S): -0.828 ----- -2.980 1.029 -0.806 0.100 RESID 605 (S): -2.192 ----- -4.384 -1.267 0.381 -0.367 RESID 606 (Q): 0.830 ----- -3.277 -1.347 -0.557 -0.234 RESID 607 (A): 2.009 ----- -2.053 0.052 -0.528 -0.098 RESID 608 (A): -0.779 ----- -2.395 -0.501 -0.090 0.534 RESID 609 (V): -0.765 ----- -3.622 -0.298 -0.141 0.194 RESID 610 (E): -0.470 ----- -2.920 -0.959 -1.196 0.202 RESID 611 (E): -0.409 ----- -3.143 -0.145 -1.334 0.170 RESID 612 (L): -0.238 ----- -3.467 -0.082 0.437 -0.040 RESID 613 (R): 0.316 ----- -2.313 0.882 -0.551 0.300 RESID 614 (T): 3.364 ----- -3.549 0.129 0.035 0.161 RESID 615 (Q): -0.801 ----- -2.590 0.002 -0.602 0.361 RESID 616 (V): 0.149 ----- -4.224 0.765 -0.451 0.356 RESID 617 (R): 0.783 ----- -2.216 0.746 -0.350 -0.005 RESID 618 (E): 0.375 ----- -3.134 -0.253 -1.049 0.566 RESID 619 (L): -0.966 ----- -3.184 0.506 -0.889 0.319 RESID 620 (R): -1.100 ----- -3.486 0.135 -0.794 0.321 RESID 621 (S): -1.134 ----- -2.619 -0.756 -0.327 0.281 RESID 622 (I): 1.220 ----- -1.696 -0.048 -0.193 0.969 RESID 623 (I): 0.620 ----- -3.348 -1.196 -0.592 0.217 RESID 624 (E): 0.128 ----- -2.585 -0.495 -1.208 0.346 RESID 625 (T): -0.338 ----- -3.004 0.126 -0.528 0.613 RESID 626 (M): 1.463 ----- -2.143 0.452 0.266 0.298 RESID 627 (K): -0.085 ----- -2.690 0.323 -0.339 0.540 RESID 628 (D): 0.040 ----- -3.119 -0.264 -0.031 0.033 RESID 629 (Q): -0.092 ----- ----- -0.269 -1.214 0.310 RESID 630 (Q): 0.335 ----- -3.437 0.551 -0.865 0.348 RESID 631 (K): -2.616 ----- -3.126 -0.182 -0.580 0.136 RESID 632 (R): -1.178 ----- -2.506 -0.560 -0.566 -0.109 RESID 633 (E): -0.422 ----- -3.352 -0.869 -1.308 0.500 RESID 634 (I): 2.140 ----- -3.332 -1.236 -1.832 0.620 RESID 635 (K): -1.290 ----- -2.589 0.945 -0.254 0.013 RESID 636 (Q): 0.033 ----- -3.228 -0.135 -0.833 -0.207 RESID 637 (L): 0.106 ----- -3.246 0.590 -0.634 0.157 RESID 638 (L): -0.412 ----- -2.153 -0.320 -0.709 0.581 RESID 639 (S): -0.094 ----- -2.754 -0.932 -0.393 0.133 RESID 640 (E): -0.866 ----- -2.461 -0.155 -1.847 0.324 RESID 641 (L): 0.569 ----- -2.968 0.237 -1.501 0.461 RESID 642 (D): 1.359 ----- -3.225 -0.179 -0.173 0.320 RESID 643 (E): -0.840 ----- -3.089 -0.755 -1.540 0.061 RESID 644 (E): -0.170 ----- -3.045 -0.545 -1.685 -0.044 RESID 645 (K): 0.035 ----- -2.147 0.857 -0.693 0.192 RESID 646 (K): -0.455 ----- -1.964 1.530 -0.566 0.372 RESID 647 (I): -0.471 ----- -2.023 0.491 -0.340 0.245 RESID 648 (R): 0.842 ----- -4.078 0.707 ----- 0.134 RESID 649 (L): 1.569 ----- -1.808 -0.464 -1.211 0.414 RESID 650 (R): 0.581 ----- -2.860 -0.425 -1.282 0.046 RESID 651 (L): 0.200 ----- -2.955 -0.062 -0.183 0.294 RESID 652 (Q): -0.326 ----- -3.509 -0.178 -0.047 0.887 RESID 653 (M): 1.257 ----- -3.585 3.893 0.348 0.039 RESID 654 (E): -0.799 ----- -2.952 -0.332 -1.044 0.402 RESID 655 (V): 0.350 ----- -3.731 1.471 -0.303 0.506 RESID 656 (N): 0.153 ----- ----- -0.223 -0.929 0.194 RESID 657 (D): -0.095 ----- -2.463 -0.372 -1.524 0.458 RESID 658 (I): 3.307 ----- -4.066 0.416 0.079 0.389 RESID 659 (K): -1.269 ----- -2.852 1.478 -0.291 0.195 RESID 660 (K): -1.826 ----- -3.079 -0.013 -0.952 -0.116 RESID 661 (A): 0.318 ----- -3.007 -0.842 -0.513 -0.345 RESID 662 (L): -2.055 ----- -3.776 -1.860 -0.499 -0.317 RESID 663 (Q): -1.014 ----- -4.828 -1.166 -0.337 -0.215 RESID 664 (S): 1.990 ----- -4.663 -0.665 0.068 -0.051 DATA CS_STAT_INFO N RMS: 1.502 ppm Count: 70 Average Difference: -0.339 +/- 1.474 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.169 ppm Count: 70 Average Difference: 3.099 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 72 Average Difference: 0.103 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 70 Average Difference: 0.606 +/- 0.633 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 70 Average Difference: -0.216 +/- 0.277 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 119.358 3.427 RESID 593 (M): C 172.571 172.571 176.321 -3.750 RESID 593 (M): CA 55.315 55.315 55.115 0.200 RESID 593 (M): CB 32.362 32.362 34.439 -2.077 RESID 593 (M): H 8.561 8.561 7.896 0.665 RESID 594 (E): N 122.917 122.917 123.186 -0.269 RESID 594 (E): C 173.462 173.462 177.436 -3.974 RESID 594 (E): CA 56.350 56.350 56.916 -0.566 RESID 594 (E): CB 29.674 29.674 29.872 -0.198 RESID 594 (E): H 8.539 8.539 8.803 -0.264 RESID 595 (G): N 109.978 109.978 108.791 1.187 RESID 595 (G): C 170.285 170.285 174.092 -3.807 RESID 595 (G): CA 44.822 44.822 45.410 -0.589 RESID 595 (G): H 8.387 8.387 8.642 -0.255 RESID 596 (K): N 121.849 121.849 119.155 2.694 RESID 596 (K): C 171.403 171.403 174.536 -3.133 RESID 596 (K): CA 53.942 53.942 52.984 0.958 RESID 596 (K): CB 31.959 31.959 33.541 -1.582 RESID 596 (K): H 8.137 8.137 8.033 0.104 RESID 597 (P): C 173.560 173.560 176.006 -2.446 RESID 597 (P): CA 62.855 62.855 62.245 0.610 RESID 597 (P): CB 32.387 32.387 30.859 1.528 RESID 598 (K): N 121.659 121.659 123.523 -1.864 RESID 598 (K): C 173.209 173.209 175.647 -2.438 RESID 598 (K): CA 56.286 56.286 56.868 -0.582 RESID 598 (K): CB 32.387 32.387 32.632 -0.245 RESID 598 (K): H 8.382 8.382 8.032 0.350 RESID 599 (M): N 121.884 121.884 123.371 -1.487 RESID 599 (M): C 172.476 172.476 174.799 -2.323 RESID 599 (M): CA 55.038 55.038 54.825 0.213 RESID 599 (M): CB 32.708 32.708 34.829 -2.121 RESID 599 (M): H 8.321 8.321 8.278 0.043 RESID 600 (E): N 124.028 124.028 121.194 2.834 RESID 600 (E): C 171.293 171.293 175.454 -4.161 RESID 600 (E): CA 53.952 53.952 54.572 -0.620 RESID 600 (E): CB 28.933 28.933 30.302 -1.369 RESID 600 (E): H 8.456 8.456 8.673 -0.217 RESID 601 (P): C 173.683 173.683 176.360 -2.677 RESID 601 (P): CA 63.104 63.104 63.423 -0.319 RESID 601 (P): CB 31.571 31.571 32.263 -0.692 RESID 602 (A): N 123.810 123.810 122.581 1.229 RESID 602 (A): C 174.973 174.973 176.216 -1.243 RESID 602 (A): CA 52.579 52.579 51.666 0.913 RESID 602 (A): CB 18.396 18.396 19.478 -1.082 RESID 602 (A): H 8.446 8.446 7.977 0.469 RESID 603 (A): N 123.060 123.060 125.201 -2.141 RESID 603 (A): C 174.957 174.957 176.364 -1.407 RESID 603 (A): CA 52.831 52.831 51.542 1.288 RESID 603 (A): CB 18.511 18.511 20.082 -1.571 RESID 603 (A): H 8.331 8.331 8.086 0.245 RESID 604 (S): N 113.944 113.944 116.873 -2.929 RESID 604 (S): C 172.290 172.290 176.069 -3.779 RESID 604 (S): CA 58.565 58.565 58.018 0.547 RESID 604 (S): CB 63.553 63.553 63.838 -0.285 RESID 604 (S): H 8.191 8.191 8.488 -0.297 RESID 605 (S): N 118.421 118.421 121.827 -3.406 RESID 605 (S): C 172.251 172.251 176.588 -4.337 RESID 605 (S): CA 59.674 59.674 61.599 -1.925 RESID 605 (S): CB 63.467 63.467 63.353 0.114 RESID 605 (S): H 8.442 8.442 8.849 -0.407 RESID 606 (Q): N 121.762 121.762 120.975 0.787 RESID 606 (Q): C 174.393 174.393 178.196 -3.803 RESID 606 (Q): CA 57.781 57.781 58.685 -0.904 RESID 606 (Q): CB 27.901 27.901 28.695 -0.794 RESID 606 (Q): H 8.361 8.361 8.536 -0.175 RESID 607 (A): N 122.525 122.525 121.071 1.454 RESID 607 (A): C 176.737 176.737 179.188 -2.451 RESID 607 (A): CA 54.398 54.398 54.789 -0.391 RESID 607 (A): CB 17.591 17.591 18.052 -0.462 RESID 607 (A): H 8.189 8.189 8.296 -0.107 RESID 608 (A): N 121.011 121.011 121.277 -0.266 RESID 608 (A): C 177.306 177.306 179.792 -2.486 RESID 608 (A): CA 54.499 54.499 54.669 -0.170 RESID 608 (A): CB 18.152 18.152 18.434 -0.282 RESID 608 (A): H 8.054 8.054 7.943 0.111 RESID 609 (V): N 117.809 117.809 119.301 -1.492 RESID 609 (V): C 174.481 174.481 177.694 -3.213 RESID 609 (V): CA 66.272 66.272 66.955 -0.683 RESID 609 (V): CB 30.991 30.991 31.762 -0.771 RESID 609 (V): H 7.884 7.884 7.902 -0.018 RESID 610 (E): N 119.578 119.578 119.998 -0.420 RESID 610 (E): C 176.189 176.189 178.776 -2.587 RESID 610 (E): CA 58.981 58.981 60.080 -1.099 RESID 610 (E): CB 28.249 28.249 29.430 -1.181 RESID 610 (E): H 8.050 8.050 7.750 0.300 RESID 611 (E): N 119.896 119.896 119.785 0.111 RESID 611 (E): C 176.102 176.102 179.429 -3.327 RESID 611 (E): CA 59.065 59.065 59.186 -0.121 RESID 611 (E): CB 28.407 28.407 29.448 -1.041 RESID 611 (E): H 8.084 8.084 7.772 0.312 RESID 612 (L): N 120.255 120.255 120.373 -0.118 RESID 612 (L): C 175.499 175.499 179.193 -3.694 RESID 612 (L): CA 57.766 57.766 57.928 -0.163 RESID 612 (L): CB 41.673 41.673 41.829 -0.156 RESID 612 (L): H 7.890 7.890 7.902 -0.012 RESID 613 (R): N 119.566 119.566 118.682 0.884 RESID 613 (R): C 176.375 176.375 178.647 -2.272 RESID 613 (R): CA 60.238 60.238 59.905 0.333 RESID 613 (R): CB 29.383 29.383 30.123 -0.740 RESID 613 (R): H 8.664 8.664 7.939 0.725 RESID 614 (T): N 116.563 116.563 116.139 0.424 RESID 614 (T): C 173.276 173.276 176.790 -3.514 RESID 614 (T): CA 66.523 66.523 66.826 -0.303 RESID 614 (T): CB 68.157 68.157 68.264 -0.107 RESID 614 (T): H 8.094 8.094 8.094 0.000 RESID 615 (Q): N 121.133 121.133 120.874 0.259 RESID 615 (Q): C 176.025 176.025 178.408 -2.383 RESID 615 (Q): CA 59.149 59.149 59.016 0.133 RESID 615 (Q): CB 28.249 28.249 28.621 -0.372 RESID 615 (Q): H 8.130 8.130 7.690 0.440 RESID 616 (V): N 119.974 119.974 120.659 -0.685 RESID 616 (V): C 174.130 174.130 178.184 -4.054 RESID 616 (V): CA 67.172 67.172 66.083 1.089 RESID 616 (V): CB 30.864 30.864 31.329 -0.465 RESID 616 (V): H 8.663 8.663 7.773 0.890 RESID 617 (R): N 120.178 120.178 119.794 0.384 RESID 617 (R): C 176.463 176.463 178.674 -2.211 RESID 617 (R): CA 59.903 59.903 58.961 0.942 RESID 617 (R): CB 29.226 29.226 29.758 -0.531 RESID 617 (R): H 7.942 7.942 7.850 0.092 RESID 618 (E): N 120.055 120.055 120.028 0.027 RESID 618 (E): C 176.091 176.091 179.291 -3.200 RESID 618 (E): CA 59.107 59.107 59.242 -0.135 RESID 618 (E): CB 28.470 28.470 29.430 -0.960 RESID 618 (E): H 8.206 8.206 7.773 0.433 RESID 619 (L): N 119.596 119.596 120.475 -0.879 RESID 619 (L): C 175.412 175.412 178.697 -3.285 RESID 619 (L): CA 57.792 57.792 57.953 -0.161 RESID 619 (L): CB 41.028 41.028 42.063 -1.035 RESID 619 (L): H 8.339 8.339 7.781 0.558 RESID 620 (R): N 118.253 118.253 119.083 -0.830 RESID 620 (R): C 175.160 175.160 178.696 -3.536 RESID 620 (R): CA 59.949 59.949 59.130 0.819 RESID 620 (R): CB 29.042 29.042 29.897 -0.855 RESID 620 (R): H 8.405 8.405 8.033 0.372 RESID 621 (S): N 114.318 114.318 115.632 -1.314 RESID 621 (S): C 174.152 174.152 176.405 -2.253 RESID 621 (S): CA 61.594 61.594 62.003 -0.409 RESID 621 (S): CB 62.577 62.577 63.198 -0.621 RESID 621 (S): H 7.862 7.862 7.657 0.205 RESID 622 (I): N 123.691 123.691 122.924 0.767 RESID 622 (I): C 175.893 175.893 177.896 -2.003 RESID 622 (I): CA 65.332 65.332 65.068 0.264 RESID 622 (I): CB 37.774 37.774 37.868 -0.094 RESID 622 (I): H 8.331 8.331 7.446 0.885 RESID 623 (I): N 121.094 121.094 121.013 0.081 RESID 623 (I): C 174.404 174.404 177.708 -3.304 RESID 623 (I): CA 65.140 65.140 66.109 -0.969 RESID 623 (I): CB 37.267 37.267 38.025 -0.758 RESID 623 (I): H 8.351 8.351 7.803 0.548 RESID 624 (E): N 119.352 119.352 119.115 0.237 RESID 624 (E): C 176.485 176.485 179.042 -2.557 RESID 624 (E): CA 59.415 59.415 60.098 -0.683 RESID 624 (E): CB 28.203 28.203 29.681 -1.478 RESID 624 (E): H 8.251 8.251 7.876 0.375 RESID 625 (T): N 116.447 116.447 116.421 0.026 RESID 625 (T): C 173.560 173.560 176.332 -2.772 RESID 625 (T): CA 66.507 66.507 66.514 -0.007 RESID 625 (T): CB 68.259 68.259 68.754 -0.495 RESID 625 (T): H 8.202 8.202 7.746 0.456 RESID 626 (M): N 122.740 122.740 121.433 1.307 RESID 626 (M): C 175.444 175.444 177.828 -2.384 RESID 626 (M): CA 59.415 59.415 59.195 0.220 RESID 626 (M): CB 32.915 32.915 32.520 0.395 RESID 626 (M): H 8.495 8.495 8.418 0.077 RESID 627 (K): N 120.543 120.543 120.077 0.466 RESID 627 (K): C 176.080 176.080 178.686 -2.606 RESID 627 (K): CA 59.971 59.971 60.263 -0.292 RESID 627 (K): CB 31.955 31.955 32.285 -0.330 RESID 627 (K): H 8.580 8.580 8.193 0.388 RESID 628 (D): N 119.427 119.427 119.982 -0.555 RESID 628 (D): C 175.236 175.236 179.010 -3.774 RESID 628 (D): CA 57.490 57.490 57.592 -0.102 RESID 628 (D): CB 40.839 40.839 40.610 0.229 RESID 628 (D): H 7.762 7.762 7.957 -0.195 RESID 629 (Q): N 119.617 119.617 118.754 0.863 RESID 629 (Q): CA 58.891 58.891 59.186 -0.295 RESID 629 (Q): CB 27.688 27.688 28.822 -1.134 RESID 629 (Q): H 8.456 8.456 8.265 0.191 RESID 630 (Q): N 119.192 119.192 120.208 -1.016 RESID 630 (Q): C 174.973 174.973 177.983 -3.010 RESID 630 (Q): CA 59.140 59.140 59.224 -0.084 RESID 630 (Q): CB 27.563 27.563 28.581 -1.018 RESID 630 (Q): H 8.548 8.548 8.141 0.407 RESID 631 (K): N 118.024 118.024 119.559 -1.535 RESID 631 (K): C 176.222 176.222 179.292 -3.070 RESID 631 (K): CA 59.409 59.409 59.393 0.016 RESID 631 (K): CB 31.684 31.684 32.192 -0.508 RESID 631 (K): H 7.722 7.722 7.960 -0.238 RESID 632 (R): N 118.369 118.369 119.736 -1.367 RESID 632 (R): C 176.156 176.156 178.583 -2.427 RESID 632 (R): CA 59.409 59.409 59.699 -0.290 RESID 632 (R): CB 29.624 29.624 30.267 -0.643 RESID 632 (R): H 7.773 7.773 8.245 -0.472 RESID 633 (E): N 119.542 119.542 119.836 -0.294 RESID 633 (E): C 175.883 175.883 179.133 -3.250 RESID 633 (E): CA 59.014 59.014 59.613 -0.599 RESID 633 (E): CB 28.284 28.284 29.653 -1.369 RESID 633 (E): H 8.391 8.391 8.040 0.351 RESID 634 (I): N 119.324 119.324 119.579 -0.255 RESID 634 (I): C 174.437 174.437 177.856 -3.419 RESID 634 (I): CA 63.516 63.516 65.542 -2.026 RESID 634 (I): CB 35.626 35.626 38.064 -2.438 RESID 634 (I): H 8.363 8.363 8.296 0.067 RESID 635 (K): N 119.273 119.273 120.170 -0.897 RESID 635 (K): C 176.397 176.397 178.679 -2.282 RESID 635 (K): CA 59.858 59.858 60.017 -0.159 RESID 635 (K): CB 31.484 31.484 32.044 -0.560 RESID 635 (K): H 7.844 7.844 7.959 -0.115 RESID 636 (Q): N 119.213 119.213 119.455 -0.242 RESID 636 (Q): C 175.532 175.532 178.089 -2.557 RESID 636 (Q): CA 58.878 58.878 59.085 -0.207 RESID 636 (Q): CB 27.688 27.688 28.594 -0.906 RESID 636 (Q): H 7.894 7.894 7.838 0.056 RESID 637 (L): N 121.234 121.234 120.146 1.088 RESID 637 (L): C 175.937 175.937 179.618 -3.681 RESID 637 (L): CA 58.486 58.486 58.127 0.359 RESID 637 (L): CB 41.412 41.412 41.596 -0.184 RESID 637 (L): H 8.093 8.093 7.596 0.497 RESID 638 (L): N 118.970 118.970 119.591 -0.621 RESID 638 (L): C 176.912 176.912 179.078 -2.166 RESID 638 (L): CA 58.051 58.051 58.509 -0.458 RESID 638 (L): CB 40.846 40.846 41.751 -0.905 RESID 638 (L): H 8.795 8.795 8.110 0.685 RESID 639 (S): N 115.296 115.296 115.093 0.203 RESID 639 (S): C 174.130 174.130 176.777 -2.647 RESID 639 (S): CA 61.609 61.609 62.183 -0.574 RESID 639 (S): CB 62.457 62.457 62.977 -0.520 RESID 639 (S): H 8.145 8.145 7.943 0.202 RESID 640 (E): N 122.437 122.437 123.249 -0.812 RESID 640 (E): C 176.529 176.529 179.049 -2.520 RESID 640 (E): CA 59.157 59.157 59.169 -0.012 RESID 640 (E): CB 28.003 28.003 29.541 -1.538 RESID 640 (E): H 8.123 8.123 7.787 0.336 RESID 641 (L): N 121.845 121.845 119.856 1.989 RESID 641 (L): C 175.718 175.718 179.022 -3.304 RESID 641 (L): CA 58.037 58.037 57.985 0.052 RESID 641 (L): CB 40.591 40.591 41.895 -1.304 RESID 641 (L): H 8.663 8.663 7.973 0.690 RESID 642 (D): N 120.749 120.749 119.228 1.521 RESID 642 (D): C 175.587 175.587 179.050 -3.463 RESID 642 (D): CA 57.772 57.772 57.490 0.282 RESID 642 (D): CB 40.312 40.312 40.052 0.260 RESID 642 (D): H 8.527 8.527 8.052 0.475 RESID 643 (E): N 119.649 119.649 120.308 -0.659 RESID 643 (E): C 175.619 175.619 179.091 -3.472 RESID 643 (E): CA 58.956 58.956 59.676 -0.720 RESID 643 (E): CB 28.236 28.236 29.540 -1.304 RESID 643 (E): H 8.035 8.035 7.906 0.129 RESID 644 (E): N 118.804 118.804 119.423 -0.619 RESID 644 (E): C 176.102 176.102 179.065 -2.963 RESID 644 (E): CA 58.867 58.867 59.294 -0.427 RESID 644 (E): CB 27.909 27.909 29.409 -1.500 RESID 644 (E): H 8.024 8.024 8.193 -0.169 RESID 645 (K): N 118.824 118.824 120.010 -1.186 RESID 645 (K): C 176.848 176.848 179.105 -2.257 RESID 645 (K): CA 60.234 60.234 59.531 0.703 RESID 645 (K): CB 31.593 31.593 32.366 -0.773 RESID 645 (K): H 7.889 7.889 7.765 0.124 RESID 646 (K): N 119.745 119.745 119.495 0.250 RESID 646 (K): C 176.933 176.933 179.218 -2.285 RESID 646 (K): CA 60.264 60.264 59.450 0.814 RESID 646 (K): CB 31.437 31.437 32.428 -0.991 RESID 646 (K): H 8.042 8.042 7.629 0.413 RESID 647 (I): N 119.713 119.713 119.770 -0.057 RESID 647 (I): C 175.433 175.433 178.194 -2.761 RESID 647 (I): CA 64.886 64.886 65.081 -0.195 RESID 647 (I): CB 37.714 37.714 37.723 -0.009 RESID 647 (I): H 8.038 8.038 8.011 0.027 RESID 648 (R): N 120.784 120.784 119.810 0.974 RESID 648 (R): C 174.721 174.721 178.924 -4.203 RESID 648 (R): CA 60.218 60.218 59.579 0.639 RESID 648 (R): H 8.121 8.121 7.969 0.152 RESID 649 (L): N 121.582 121.582 120.128 1.454 RESID 649 (L): C 176.573 176.573 179.059 -2.486 RESID 649 (L): CA 58.047 58.047 58.653 -0.606 RESID 649 (L): CB 40.730 40.730 41.874 -1.144 RESID 649 (L): H 8.613 8.613 8.020 0.593 RESID 650 (R): N 119.686 119.686 118.316 1.370 RESID 650 (R): C 175.992 175.992 178.885 -2.893 RESID 650 (R): CA 59.145 59.145 59.171 -0.026 RESID 650 (R): CB 28.829 28.829 29.773 -0.944 RESID 650 (R): H 7.644 7.644 7.538 0.106 RESID 651 (L): N 121.140 121.140 121.500 -0.360 RESID 651 (L): C 175.433 175.433 178.983 -3.550 RESID 651 (L): CA 57.772 57.772 57.895 -0.123 RESID 651 (L): CB 41.644 41.644 41.906 -0.262 RESID 651 (L): H 8.175 8.175 7.746 0.429 RESID 652 (Q): N 118.409 118.409 118.268 0.141 RESID 652 (Q): C 175.160 175.160 178.683 -3.523 RESID 652 (Q): CA 59.020 59.020 58.863 0.157 RESID 652 (Q): CB 28.517 28.517 28.599 -0.082 RESID 652 (Q): H 8.686 8.686 7.721 0.965 RESID 653 (M): N 118.707 118.707 118.928 -0.221 RESID 653 (M): C 175.247 175.247 178.648 -3.401 RESID 653 (M): CA 60.242 60.242 58.770 1.472 RESID 653 (M): CB 31.589 31.589 32.498 -0.909 RESID 653 (M): H 7.883 7.883 7.615 0.268 RESID 654 (E): N 119.578 119.578 120.031 -0.453 RESID 654 (E): C 176.277 176.277 179.145 -2.868 RESID 654 (E): CA 59.145 59.145 59.941 -0.796 RESID 654 (E): CB 28.818 28.818 29.408 -0.590 RESID 654 (E): H 8.080 8.080 7.867 0.213 RESID 655 (V): N 119.714 119.714 119.962 -0.248 RESID 655 (V): C 174.218 174.218 177.827 -3.609 RESID 655 (V): CA 67.083 67.083 66.711 0.372 RESID 655 (V): CB 30.702 30.702 31.551 -0.849 RESID 655 (V): H 8.620 8.620 7.576 1.044 RESID 656 (N): N 119.340 119.340 118.050 1.290 RESID 656 (N): CA 56.151 56.151 56.191 -0.040 RESID 656 (N): CB 37.274 37.274 38.109 -0.835 RESID 656 (N): H 8.353 8.353 7.792 0.561 RESID 657 (D): N 121.097 121.097 120.838 0.259 RESID 657 (D): C 176.091 176.091 178.654 -2.563 RESID 657 (D): CA 57.510 57.510 57.690 -0.180 RESID 657 (D): CB 39.460 39.460 41.013 -1.553 RESID 657 (D): H 8.103 8.103 7.648 0.455 RESID 658 (I): N 122.946 122.946 120.041 2.905 RESID 658 (I): C 174.218 174.218 178.041 -3.823 RESID 658 (I): CA 65.171 65.171 64.961 0.210 RESID 658 (I): CB 37.547 37.547 37.909 -0.362 RESID 658 (I): H 8.099 8.099 7.810 0.289 RESID 659 (K): N 118.621 118.621 120.329 -1.708 RESID 659 (K): C 176.255 176.255 179.028 -2.773 RESID 659 (K): CA 60.204 60.204 59.375 0.829 RESID 659 (K): CB 31.486 31.486 31.966 -0.480 RESID 659 (K): H 8.428 8.428 8.183 0.245 RESID 660 (K): N 117.734 117.734 119.155 -1.421 RESID 660 (K): C 175.806 175.806 178.964 -3.158 RESID 660 (K): CA 58.869 58.869 59.762 -0.893 RESID 660 (K): CB 31.618 31.618 32.306 -0.688 RESID 660 (K): H 7.809 7.809 7.752 0.057 RESID 661 (A): N 122.152 122.152 121.338 0.814 RESID 661 (A): C 176.744 176.744 179.568 -2.824 RESID 661 (A): CA 54.060 54.060 54.784 -0.724 RESID 661 (A): CB 17.727 17.727 18.403 -0.676 RESID 661 (A): H 7.758 7.758 7.487 0.271 RESID 662 (L): N 117.559 117.559 119.547 -1.988 RESID 662 (L): C 174.864 174.864 178.789 -3.925 RESID 662 (L): CA 56.138 56.138 57.741 -1.603 RESID 662 (L): CB 41.646 41.646 42.117 -0.471 RESID 662 (L): H 7.898 7.898 8.195 -0.297 RESID 663 (Q): N 117.521 117.521 118.156 -0.635 RESID 663 (Q): C 173.002 173.002 177.717 -4.715 RESID 663 (Q): CA 56.399 56.399 58.032 -1.633 RESID 663 (Q): CB 28.458 28.458 28.922 -0.464 RESID 663 (Q): H 7.711 7.711 8.024 -0.313 RESID 664 (S): N 115.466 115.466 114.422 1.044 RESID 664 (S): C 170.285 170.285 174.814 -4.529 RESID 664 (S): CA 58.598 58.598 60.204 -1.606 RESID 664 (S): CB 63.777 63.777 63.860 -0.083 RESID 664 (S): H 7.891 7.891 7.676 0.215 N HA C CA CB H RESID 594 (E): -0.269 ----- -3.974 -0.566 -0.198 -0.264 RESID 595 (G): 1.187 ----- -3.807 -0.589 ----- -0.255 RESID 596 (K): 2.694 ----- -3.133 0.958 -1.582 0.104 RESID 597 (P): ----- ----- -2.446 0.610 1.528 ----- RESID 598 (K): -1.864 ----- -2.438 -0.582 -0.245 0.350 RESID 599 (M): -1.487 ----- -2.323 0.213 -2.121 0.043 RESID 600 (E): 2.834 ----- -4.161 -0.620 -1.369 -0.217 RESID 601 (P): ----- ----- -2.677 -0.319 -0.692 ----- RESID 602 (A): 1.229 ----- -1.243 0.913 -1.082 0.469 RESID 603 (A): -2.141 ----- -1.407 1.288 -1.571 0.245 RESID 604 (S): -2.929 ----- -3.779 0.547 -0.285 -0.297 RESID 605 (S): -3.406 ----- -4.337 -1.925 0.114 -0.407 RESID 606 (Q): 0.787 ----- -3.803 -0.904 -0.794 -0.175 RESID 607 (A): 1.454 ----- -2.451 -0.391 -0.462 -0.107 RESID 608 (A): -0.266 ----- -2.486 -0.170 -0.282 0.111 RESID 609 (V): -1.492 ----- -3.213 -0.683 -0.771 -0.018 RESID 610 (E): -0.420 ----- -2.587 -1.099 -1.181 0.300 RESID 611 (E): 0.111 ----- -3.327 -0.121 -1.041 0.312 RESID 612 (L): -0.118 ----- -3.694 -0.163 -0.156 -0.012 RESID 613 (R): 0.884 ----- -2.272 0.333 -0.740 0.725 RESID 614 (T): 0.424 ----- -3.514 -0.303 -0.107 0.000 RESID 615 (Q): 0.259 ----- -2.383 0.133 -0.372 0.440 RESID 616 (V): -0.685 ----- -4.054 1.089 -0.465 0.890 RESID 617 (R): 0.384 ----- -2.211 0.942 -0.531 0.092 RESID 618 (E): 0.027 ----- -3.200 -0.135 -0.960 0.433 RESID 619 (L): -0.879 ----- -3.285 -0.161 -1.035 0.558 RESID 620 (R): -0.830 ----- -3.536 0.819 -0.855 0.372 RESID 621 (S): -1.314 ----- -2.253 -0.409 -0.621 0.205 RESID 622 (I): 0.767 ----- -2.003 0.264 -0.094 0.885 RESID 623 (I): 0.081 ----- -3.304 -0.969 -0.758 0.548 RESID 624 (E): 0.237 ----- -2.557 -0.683 -1.478 0.375 RESID 625 (T): 0.026 ----- -2.772 -0.007 -0.495 0.456 RESID 626 (M): 1.307 ----- -2.384 0.220 0.395 0.077 RESID 627 (K): 0.466 ----- -2.606 -0.292 -0.330 0.388 RESID 628 (D): -0.555 ----- -3.774 -0.102 0.229 -0.195 RESID 629 (Q): 0.863 ----- ----- -0.295 -1.134 0.191 RESID 630 (Q): -1.016 ----- -3.010 -0.084 -1.018 0.407 RESID 631 (K): -1.535 ----- -3.070 0.016 -0.508 -0.238 RESID 632 (R): -1.367 ----- -2.427 -0.290 -0.643 -0.472 RESID 633 (E): -0.294 ----- -3.250 -0.599 -1.369 0.351 RESID 634 (I): -0.255 ----- -3.419 -2.026 -2.438 0.067 RESID 635 (K): -0.897 ----- -2.282 -0.159 -0.560 -0.115 RESID 636 (Q): -0.242 ----- -2.557 -0.207 -0.906 0.056 RESID 637 (L): 1.088 ----- -3.681 0.359 -0.184 0.497 RESID 638 (L): -0.621 ----- -2.166 -0.458 -0.905 0.685 RESID 639 (S): 0.203 ----- -2.647 -0.574 -0.520 0.202 RESID 640 (E): -0.812 ----- -2.520 -0.012 -1.538 0.336 RESID 641 (L): 1.989 ----- -3.304 0.052 -1.304 0.690 RESID 642 (D): 1.521 ----- -3.463 0.282 0.260 0.475 RESID 643 (E): -0.659 ----- -3.472 -0.720 -1.304 0.129 RESID 644 (E): -0.619 ----- -2.963 -0.427 -1.500 -0.169 RESID 645 (K): -1.186 ----- -2.257 0.703 -0.773 0.124 RESID 646 (K): 0.250 ----- -2.285 0.814 -0.991 0.413 RESID 647 (I): -0.057 ----- -2.761 -0.195 -0.009 0.027 RESID 648 (R): 0.974 ----- -4.203 0.639 ----- 0.152 RESID 649 (L): 1.454 ----- -2.486 -0.606 -1.144 0.593 RESID 650 (R): 1.370 ----- -2.893 -0.026 -0.944 0.106 RESID 651 (L): -0.360 ----- -3.550 -0.123 -0.262 0.429 RESID 652 (Q): 0.141 ----- -3.523 0.157 -0.082 0.965 RESID 653 (M): -0.221 ----- -3.401 1.472 -0.909 0.268 RESID 654 (E): -0.453 ----- -2.868 -0.796 -0.590 0.213 RESID 655 (V): -0.248 ----- -3.609 0.372 -0.849 1.044 RESID 656 (N): 1.290 ----- ----- -0.040 -0.835 0.561 RESID 657 (D): 0.259 ----- -2.563 -0.180 -1.553 0.455 RESID 658 (I): 2.905 ----- -3.823 0.210 -0.362 0.289 RESID 659 (K): -1.708 ----- -2.773 0.829 -0.480 0.245 RESID 660 (K): -1.421 ----- -3.158 -0.893 -0.688 0.057 RESID 661 (A): 0.814 ----- -2.824 -0.724 -0.676 0.271 RESID 662 (L): -1.988 ----- -3.925 -1.603 -0.471 -0.297 RESID 663 (Q): -0.635 ----- -4.715 -1.633 -0.464 -0.313 RESID 664 (S): 1.044 ----- -4.529 -1.606 -0.083 0.215 DATA CS_STAT_INFO N RMS: 1.298 ppm Count: 70 Average Difference: 0.007 +/- 1.307 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.132 ppm Count: 70 Average Difference: 3.050 +/- 0.715 ppm DATA CS_STAT_INFO CA RMS: 0.725 ppm Count: 72 Average Difference: 0.153 +/- 0.714 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 70 Average Difference: 0.717 +/- 0.628 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 70 Average Difference: -0.229 +/- 0.336 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.280 0.505 RESID 593 (M): C 172.571 172.571 174.835 -2.264 RESID 593 (M): CA 55.315 55.315 55.366 -0.051 RESID 593 (M): CB 32.362 32.362 35.513 -3.151 RESID 593 (M): H 8.561 8.561 8.340 0.221 RESID 594 (E): N 122.917 122.917 125.020 -2.103 RESID 594 (E): C 173.462 173.462 177.190 -3.728 RESID 594 (E): CA 56.350 56.350 57.688 -1.338 RESID 594 (E): CB 29.674 29.674 29.760 -0.086 RESID 594 (E): H 8.539 8.539 8.760 -0.221 RESID 595 (G): N 109.978 109.978 112.136 -2.158 RESID 595 (G): C 170.285 170.285 174.233 -3.948 RESID 595 (G): CA 44.822 44.822 44.808 0.014 RESID 595 (G): H 8.387 8.387 8.613 -0.226 RESID 596 (K): N 121.849 121.849 122.442 -0.593 RESID 596 (K): C 171.403 171.403 174.605 -3.202 RESID 596 (K): CA 53.942 53.942 53.673 0.269 RESID 596 (K): CB 31.959 31.959 33.926 -1.967 RESID 596 (K): H 8.137 8.137 7.654 0.483 RESID 597 (P): C 173.560 173.560 176.317 -2.757 RESID 597 (P): CA 62.855 62.855 62.512 0.343 RESID 597 (P): CB 32.387 32.387 32.553 -0.166 RESID 598 (K): N 121.659 121.659 119.775 1.884 RESID 598 (K): C 173.209 173.209 174.644 -1.435 RESID 598 (K): CA 56.286 56.286 56.162 0.124 RESID 598 (K): CB 32.387 32.387 34.599 -2.212 RESID 598 (K): H 8.382 8.382 8.280 0.102 RESID 599 (M): N 121.884 121.884 122.614 -0.730 RESID 599 (M): C 172.476 172.476 174.864 -2.388 RESID 599 (M): CA 55.038 55.038 56.157 -1.119 RESID 599 (M): CB 32.708 32.708 33.877 -1.169 RESID 599 (M): H 8.321 8.321 8.816 -0.495 RESID 600 (E): N 124.028 124.028 121.946 2.082 RESID 600 (E): C 171.293 171.293 174.659 -3.366 RESID 600 (E): CA 53.952 53.952 56.458 -2.506 RESID 600 (E): CB 28.933 28.933 29.532 -0.598 RESID 600 (E): H 8.456 8.456 8.657 -0.201 RESID 601 (P): C 173.683 173.683 175.740 -2.057 RESID 601 (P): CA 63.104 63.104 62.763 0.341 RESID 601 (P): CB 31.571 31.571 31.296 0.275 RESID 602 (A): N 123.810 123.810 126.680 -2.870 RESID 602 (A): C 174.973 174.973 176.548 -1.575 RESID 602 (A): CA 52.579 52.579 52.365 0.214 RESID 602 (A): CB 18.396 18.396 19.237 -0.841 RESID 602 (A): H 8.446 8.446 8.225 0.221 RESID 603 (A): N 123.060 123.060 126.029 -2.969 RESID 603 (A): C 174.957 174.957 177.352 -2.395 RESID 603 (A): CA 52.831 52.831 51.878 0.953 RESID 603 (A): CB 18.511 18.511 19.825 -1.313 RESID 603 (A): H 8.331 8.331 7.898 0.433 RESID 604 (S): N 113.944 113.944 115.808 -1.864 RESID 604 (S): C 172.290 172.290 176.736 -4.446 RESID 604 (S): CA 58.565 58.565 60.879 -2.314 RESID 604 (S): CB 63.553 63.553 63.289 0.264 RESID 604 (S): H 8.191 8.191 8.663 -0.472 RESID 605 (S): N 118.421 118.421 116.747 1.674 RESID 605 (S): C 172.251 172.251 176.614 -4.363 RESID 605 (S): CA 59.674 59.674 60.871 -1.197 RESID 605 (S): CB 63.467 63.467 62.791 0.676 RESID 605 (S): H 8.442 8.442 8.077 0.365 RESID 606 (Q): N 121.762 121.762 120.739 1.023 RESID 606 (Q): C 174.393 174.393 178.066 -3.673 RESID 606 (Q): CA 57.781 57.781 58.670 -0.890 RESID 606 (Q): CB 27.901 27.901 28.323 -0.422 RESID 606 (Q): H 8.361 8.361 8.379 -0.018 RESID 607 (A): N 122.525 122.525 121.889 0.636 RESID 607 (A): C 176.737 176.737 179.295 -2.558 RESID 607 (A): CA 54.398 54.398 55.001 -0.603 RESID 607 (A): CB 17.591 17.591 18.105 -0.514 RESID 607 (A): H 8.189 8.189 7.837 0.352 RESID 608 (A): N 121.011 121.011 120.806 0.205 RESID 608 (A): C 177.306 177.306 179.728 -2.422 RESID 608 (A): CA 54.499 54.499 55.195 -0.696 RESID 608 (A): CB 18.152 18.152 18.289 -0.137 RESID 608 (A): H 8.054 8.054 7.637 0.417 RESID 609 (V): N 117.809 117.809 116.665 1.144 RESID 609 (V): C 174.481 174.481 178.211 -3.730 RESID 609 (V): CA 66.272 66.272 65.356 0.916 RESID 609 (V): CB 30.991 30.991 30.247 0.744 RESID 609 (V): H 7.884 7.884 7.476 0.408 RESID 610 (E): N 119.578 119.578 120.518 -0.940 RESID 610 (E): C 176.189 176.189 178.921 -2.732 RESID 610 (E): CA 58.981 58.981 60.000 -1.019 RESID 610 (E): CB 28.249 28.249 29.067 -0.818 RESID 610 (E): H 8.050 8.050 7.705 0.345 RESID 611 (E): N 119.896 119.896 120.094 -0.198 RESID 611 (E): C 176.102 176.102 179.214 -3.112 RESID 611 (E): CA 59.065 59.065 59.335 -0.270 RESID 611 (E): CB 28.407 28.407 29.598 -1.191 RESID 611 (E): H 8.084 8.084 7.691 0.393 RESID 612 (L): N 120.255 120.255 119.477 0.778 RESID 612 (L): C 175.499 175.499 179.001 -3.502 RESID 612 (L): CA 57.766 57.766 57.534 0.232 RESID 612 (L): CB 41.673 41.673 41.605 0.068 RESID 612 (L): H 7.890 7.890 7.685 0.205 RESID 613 (R): N 119.566 119.566 119.613 -0.047 RESID 613 (R): C 176.375 176.375 178.443 -2.068 RESID 613 (R): CA 60.238 60.238 60.107 0.131 RESID 613 (R): CB 29.383 29.383 30.150 -0.767 RESID 613 (R): H 8.664 8.664 8.004 0.660 RESID 614 (T): N 116.563 116.563 115.854 0.709 RESID 614 (T): C 173.276 173.276 176.825 -3.549 RESID 614 (T): CA 66.523 66.523 66.809 -0.286 RESID 614 (T): CB 68.157 68.157 68.202 -0.045 RESID 614 (T): H 8.094 8.094 7.805 0.289 RESID 615 (Q): N 121.133 121.133 121.481 -0.348 RESID 615 (Q): C 176.025 176.025 178.470 -2.445 RESID 615 (Q): CA 59.149 59.149 59.095 0.054 RESID 615 (Q): CB 28.249 28.249 28.556 -0.307 RESID 615 (Q): H 8.130 8.130 7.685 0.445 RESID 616 (V): N 119.974 119.974 120.649 -0.675 RESID 616 (V): C 174.130 174.130 178.142 -4.012 RESID 616 (V): CA 67.172 67.172 66.829 0.343 RESID 616 (V): CB 30.864 30.864 31.625 -0.761 RESID 616 (V): H 8.663 8.663 8.238 0.425 RESID 617 (R): N 120.178 120.178 118.917 1.261 RESID 617 (R): C 176.463 176.463 178.731 -2.268 RESID 617 (R): CA 59.903 59.903 59.539 0.364 RESID 617 (R): CB 29.226 29.226 29.817 -0.591 RESID 617 (R): H 7.942 7.942 7.709 0.233 RESID 618 (E): N 120.055 120.055 120.085 -0.030 RESID 618 (E): C 176.091 176.091 179.177 -3.086 RESID 618 (E): CA 59.107 59.107 59.395 -0.288 RESID 618 (E): CB 28.470 28.470 29.641 -1.171 RESID 618 (E): H 8.206 8.206 7.803 0.403 RESID 619 (L): N 119.596 119.596 120.786 -1.190 RESID 619 (L): C 175.412 175.412 178.676 -3.264 RESID 619 (L): CA 57.792 57.792 58.201 -0.409 RESID 619 (L): CB 41.028 41.028 42.070 -1.042 RESID 619 (L): H 8.339 8.339 8.125 0.214 RESID 620 (R): N 118.253 118.253 118.946 -0.693 RESID 620 (R): C 175.160 175.160 178.545 -3.385 RESID 620 (R): CA 59.949 59.949 59.740 0.209 RESID 620 (R): CB 29.042 29.042 30.077 -1.035 RESID 620 (R): H 8.405 8.405 7.777 0.628 RESID 621 (S): N 114.318 114.318 115.124 -0.806 RESID 621 (S): C 174.152 174.152 176.684 -2.532 RESID 621 (S): CA 61.594 61.594 61.247 0.347 RESID 621 (S): CB 62.577 62.577 62.518 0.059 RESID 621 (S): H 7.862 7.862 7.784 0.078 RESID 622 (I): N 123.691 123.691 122.891 0.800 RESID 622 (I): C 175.893 175.893 178.244 -2.351 RESID 622 (I): CA 65.332 65.332 65.347 -0.015 RESID 622 (I): CB 37.774 37.774 38.060 -0.286 RESID 622 (I): H 8.331 8.331 7.420 0.911 RESID 623 (I): N 121.094 121.094 120.201 0.893 RESID 623 (I): C 174.404 174.404 178.310 -3.906 RESID 623 (I): CA 65.140 65.140 65.578 -0.438 RESID 623 (I): CB 37.267 37.267 37.503 -0.236 RESID 623 (I): H 8.351 8.351 7.547 0.804 RESID 624 (E): N 119.352 119.352 119.845 -0.493 RESID 624 (E): C 176.485 176.485 179.276 -2.791 RESID 624 (E): CA 59.415 59.415 59.846 -0.431 RESID 624 (E): CB 28.203 28.203 29.301 -1.098 RESID 624 (E): H 8.251 8.251 8.020 0.231 RESID 625 (T): N 116.447 116.447 113.932 2.515 RESID 625 (T): C 173.560 173.560 176.667 -3.107 RESID 625 (T): CA 66.507 66.507 65.840 0.667 RESID 625 (T): CB 68.259 68.259 68.266 -0.007 RESID 625 (T): H 8.202 8.202 7.952 0.250 RESID 626 (M): N 122.740 122.740 120.837 1.903 RESID 626 (M): C 175.444 175.444 178.468 -3.024 RESID 626 (M): CA 59.415 59.415 59.596 -0.181 RESID 626 (M): CB 32.915 32.915 32.102 0.813 RESID 626 (M): H 8.495 8.495 8.115 0.380 RESID 627 (K): N 120.543 120.543 120.460 0.083 RESID 627 (K): C 176.080 176.080 179.129 -3.049 RESID 627 (K): CA 59.971 59.971 59.488 0.483 RESID 627 (K): CB 31.955 31.955 31.975 -0.020 RESID 627 (K): H 8.580 8.580 8.174 0.406 RESID 628 (D): N 119.427 119.427 119.600 -0.173 RESID 628 (D): C 175.236 175.236 178.660 -3.424 RESID 628 (D): CA 57.490 57.490 57.620 -0.130 RESID 628 (D): CB 40.839 40.839 40.855 -0.016 RESID 628 (D): H 7.762 7.762 7.908 -0.146 RESID 629 (Q): N 119.617 119.617 120.344 -0.727 RESID 629 (Q): CA 58.891 58.891 58.522 0.369 RESID 629 (Q): CB 27.688 27.688 28.465 -0.777 RESID 629 (Q): H 8.456 8.456 8.328 0.128 RESID 630 (Q): N 119.192 119.192 118.974 0.218 RESID 630 (Q): C 174.973 174.973 178.691 -3.718 RESID 630 (Q): CA 59.140 59.140 59.160 -0.020 RESID 630 (Q): CB 27.563 27.563 28.658 -1.095 RESID 630 (Q): H 8.548 8.548 8.254 0.294 RESID 631 (K): N 118.024 118.024 119.571 -1.547 RESID 631 (K): C 176.222 176.222 179.340 -3.118 RESID 631 (K): CA 59.409 59.409 58.275 1.134 RESID 631 (K): CB 31.684 31.684 31.929 -0.245 RESID 631 (K): H 7.722 7.722 7.850 -0.128 RESID 632 (R): N 118.369 118.369 119.887 -1.518 RESID 632 (R): C 176.156 176.156 178.922 -2.766 RESID 632 (R): CA 59.409 59.409 59.031 0.378 RESID 632 (R): CB 29.624 29.624 29.925 -0.301 RESID 632 (R): H 7.773 7.773 7.790 -0.017 RESID 633 (E): N 119.542 119.542 119.960 -0.418 RESID 633 (E): C 175.883 175.883 179.155 -3.272 RESID 633 (E): CA 59.014 59.014 59.286 -0.272 RESID 633 (E): CB 28.284 28.284 29.612 -1.328 RESID 633 (E): H 8.391 8.391 7.612 0.779 RESID 634 (I): N 119.324 119.324 120.972 -1.648 RESID 634 (I): C 174.437 174.437 178.004 -3.567 RESID 634 (I): CA 63.516 63.516 65.445 -1.929 RESID 634 (I): CB 35.626 35.626 37.683 -2.057 RESID 634 (I): H 8.363 8.363 7.883 0.480 RESID 635 (K): N 119.273 119.273 119.138 0.135 RESID 635 (K): C 176.397 176.397 179.332 -2.935 RESID 635 (K): CA 59.858 59.858 58.930 0.928 RESID 635 (K): CB 31.484 31.484 31.488 -0.004 RESID 635 (K): H 7.844 7.844 7.951 -0.107 RESID 636 (Q): N 119.213 119.213 120.009 -0.796 RESID 636 (Q): C 175.532 175.532 178.809 -3.277 RESID 636 (Q): CA 58.878 58.878 58.876 0.002 RESID 636 (Q): CB 27.688 27.688 28.390 -0.702 RESID 636 (Q): H 7.894 7.894 7.549 0.345 RESID 637 (L): N 121.234 121.234 120.769 0.465 RESID 637 (L): C 175.937 175.937 179.129 -3.192 RESID 637 (L): CA 58.486 58.486 57.904 0.582 RESID 637 (L): CB 41.412 41.412 41.996 -0.584 RESID 637 (L): H 8.093 8.093 7.863 0.230 RESID 638 (L): N 118.970 118.970 118.610 0.360 RESID 638 (L): C 176.912 176.912 179.038 -2.126 RESID 638 (L): CA 58.051 58.051 58.377 -0.326 RESID 638 (L): CB 40.846 40.846 41.759 -0.913 RESID 638 (L): H 8.795 8.795 7.997 0.798 RESID 639 (S): N 115.296 115.296 115.484 -0.188 RESID 639 (S): C 174.130 174.130 177.017 -2.887 RESID 639 (S): CA 61.609 61.609 61.482 0.127 RESID 639 (S): CB 62.457 62.457 62.682 -0.225 RESID 639 (S): H 8.145 8.145 8.199 -0.054 RESID 640 (E): N 122.437 122.437 123.137 -0.700 RESID 640 (E): C 176.529 176.529 178.924 -2.395 RESID 640 (E): CA 59.157 59.157 59.094 0.063 RESID 640 (E): CB 28.003 28.003 29.541 -1.538 RESID 640 (E): H 8.123 8.123 7.821 0.302 RESID 641 (L): N 121.845 121.845 120.080 1.765 RESID 641 (L): C 175.718 175.718 178.612 -2.894 RESID 641 (L): CA 58.037 58.037 58.063 -0.026 RESID 641 (L): CB 40.591 40.591 42.082 -1.491 RESID 641 (L): H 8.663 8.663 7.697 0.966 RESID 642 (D): N 120.749 120.749 119.542 1.207 RESID 642 (D): C 175.587 175.587 178.961 -3.374 RESID 642 (D): CA 57.772 57.772 57.832 -0.060 RESID 642 (D): CB 40.312 40.312 40.227 0.085 RESID 642 (D): H 8.527 8.527 7.841 0.686 RESID 643 (E): N 119.649 119.649 119.573 0.076 RESID 643 (E): C 175.619 175.619 179.065 -3.446 RESID 643 (E): CA 58.956 58.956 59.271 -0.315 RESID 643 (E): CB 28.236 28.236 29.238 -1.002 RESID 643 (E): H 8.035 8.035 7.828 0.207 RESID 644 (E): N 118.804 118.804 119.671 -0.867 RESID 644 (E): C 176.102 176.102 179.065 -2.963 RESID 644 (E): CA 58.867 58.867 59.158 -0.291 RESID 644 (E): CB 27.909 27.909 29.678 -1.769 RESID 644 (E): H 8.024 8.024 7.847 0.177 RESID 645 (K): N 118.824 118.824 119.276 -0.452 RESID 645 (K): C 176.848 176.848 178.873 -2.025 RESID 645 (K): CA 60.234 60.234 59.667 0.567 RESID 645 (K): CB 31.593 31.593 32.378 -0.785 RESID 645 (K): H 7.889 7.889 8.194 -0.305 RESID 646 (K): N 119.745 119.745 120.027 -0.282 RESID 646 (K): C 176.933 176.933 178.999 -2.066 RESID 646 (K): CA 60.264 60.264 59.025 1.240 RESID 646 (K): CB 31.437 31.437 32.114 -0.677 RESID 646 (K): H 8.042 8.042 7.703 0.339 RESID 647 (I): N 119.713 119.713 119.348 0.365 RESID 647 (I): C 175.433 175.433 178.256 -2.823 RESID 647 (I): CA 64.886 64.886 64.932 -0.046 RESID 647 (I): CB 37.714 37.714 37.588 0.126 RESID 647 (I): H 8.038 8.038 7.652 0.386 RESID 648 (R): N 120.784 120.784 120.463 0.321 RESID 648 (R): C 174.721 174.721 178.684 -3.963 RESID 648 (R): CA 60.218 60.218 59.616 0.602 RESID 648 (R): H 8.121 8.121 7.773 0.348 RESID 649 (L): N 121.582 121.582 119.271 2.311 RESID 649 (L): C 176.573 176.573 179.288 -2.715 RESID 649 (L): CA 58.047 58.047 58.284 -0.237 RESID 649 (L): CB 40.730 40.730 41.810 -1.081 RESID 649 (L): H 8.613 8.613 8.115 0.498 RESID 650 (R): N 119.686 119.686 118.121 1.565 RESID 650 (R): C 175.992 175.992 178.921 -2.929 RESID 650 (R): CA 59.145 59.145 59.304 -0.159 RESID 650 (R): CB 28.829 28.829 29.866 -1.037 RESID 650 (R): H 7.644 7.644 7.781 -0.137 RESID 651 (L): N 121.140 121.140 121.994 -0.854 RESID 651 (L): C 175.433 175.433 178.823 -3.390 RESID 651 (L): CA 57.772 57.772 57.880 -0.108 RESID 651 (L): CB 41.644 41.644 41.860 -0.216 RESID 651 (L): H 8.175 8.175 7.994 0.181 RESID 652 (Q): N 118.409 118.409 118.282 0.127 RESID 652 (Q): C 175.160 175.160 178.766 -3.606 RESID 652 (Q): CA 59.020 59.020 59.049 -0.029 RESID 652 (Q): CB 28.517 28.517 28.564 -0.047 RESID 652 (Q): H 8.686 8.686 7.878 0.808 RESID 653 (M): N 118.707 118.707 118.615 0.092 RESID 653 (M): C 175.247 175.247 178.627 -3.380 RESID 653 (M): CA 60.242 60.242 58.259 1.983 RESID 653 (M): CB 31.589 31.589 32.381 -0.792 RESID 653 (M): H 7.883 7.883 7.662 0.221 RESID 654 (E): N 119.578 119.578 120.650 -1.072 RESID 654 (E): C 176.277 176.277 178.984 -2.707 RESID 654 (E): CA 59.145 59.145 59.668 -0.523 RESID 654 (E): CB 28.818 28.818 29.674 -0.856 RESID 654 (E): H 8.080 8.080 7.775 0.305 RESID 655 (V): N 119.714 119.714 119.162 0.552 RESID 655 (V): C 174.218 174.218 177.932 -3.714 RESID 655 (V): CA 67.083 67.083 66.267 0.816 RESID 655 (V): CB 30.702 30.702 31.308 -0.606 RESID 655 (V): H 8.620 8.620 7.806 0.814 RESID 656 (N): N 119.340 119.340 118.831 0.509 RESID 656 (N): CA 56.151 56.151 56.533 -0.382 RESID 656 (N): CB 37.274 37.274 38.163 -0.889 RESID 656 (N): H 8.353 8.353 7.934 0.419 RESID 657 (D): N 121.097 121.097 121.180 -0.083 RESID 657 (D): C 176.091 176.091 178.264 -2.173 RESID 657 (D): CA 57.510 57.510 57.826 -0.316 RESID 657 (D): CB 39.460 39.460 41.044 -1.584 RESID 657 (D): H 8.103 8.103 7.644 0.459 RESID 658 (I): N 122.946 122.946 121.076 1.870 RESID 658 (I): C 174.218 174.218 177.370 -3.152 RESID 658 (I): CA 65.171 65.171 64.509 0.662 RESID 658 (I): CB 37.547 37.547 38.099 -0.552 RESID 658 (I): H 8.099 8.099 7.963 0.136 RESID 659 (K): N 118.621 118.621 120.132 -1.511 RESID 659 (K): C 176.255 176.255 178.677 -2.422 RESID 659 (K): CA 60.204 60.204 60.079 0.125 RESID 659 (K): CB 31.486 31.486 32.296 -0.810 RESID 659 (K): H 8.428 8.428 8.338 0.090 RESID 660 (K): N 117.734 117.734 119.395 -1.661 RESID 660 (K): C 175.806 175.806 178.999 -3.193 RESID 660 (K): CA 58.869 58.869 59.120 -0.251 RESID 660 (K): CB 31.618 31.618 32.028 -0.410 RESID 660 (K): H 7.809 7.809 7.839 -0.030 RESID 661 (A): N 122.152 122.152 121.303 0.849 RESID 661 (A): C 176.744 176.744 179.633 -2.889 RESID 661 (A): CA 54.060 54.060 54.885 -0.825 RESID 661 (A): CB 17.727 17.727 18.233 -0.506 RESID 661 (A): H 7.758 7.758 7.715 0.043 RESID 662 (L): N 117.559 117.559 119.690 -2.131 RESID 662 (L): C 174.864 174.864 178.794 -3.930 RESID 662 (L): CA 56.138 56.138 57.873 -1.735 RESID 662 (L): CB 41.646 41.646 42.102 -0.456 RESID 662 (L): H 7.898 7.898 7.887 0.011 RESID 663 (Q): N 117.521 117.521 118.050 -0.529 RESID 663 (Q): C 173.002 173.002 177.831 -4.829 RESID 663 (Q): CA 56.399 56.399 58.144 -1.745 RESID 663 (Q): CB 28.458 28.458 29.289 -0.831 RESID 663 (Q): H 7.711 7.711 8.134 -0.423 RESID 664 (S): N 115.466 115.466 115.058 0.408 RESID 664 (S): C 170.285 170.285 174.550 -4.265 RESID 664 (S): CA 58.598 58.598 60.583 -1.985 RESID 664 (S): CB 63.777 63.777 63.641 0.136 RESID 664 (S): H 7.891 7.891 7.966 -0.075 N HA C CA CB H RESID 594 (E): -2.103 ----- -3.728 -1.338 -0.086 -0.221 RESID 595 (G): -2.158 ----- -3.948 0.014 ----- -0.226 RESID 596 (K): -0.593 ----- -3.202 0.269 -1.967 0.483 RESID 597 (P): ----- ----- -2.757 0.343 -0.166 ----- RESID 598 (K): 1.884 ----- -1.435 0.124 -2.212 0.102 RESID 599 (M): -0.730 ----- -2.388 -1.119 -1.169 -0.495 RESID 600 (E): 2.082 ----- -3.366 -2.506 -0.598 -0.201 RESID 601 (P): ----- ----- -2.057 0.341 0.275 ----- RESID 602 (A): -2.870 ----- -1.575 0.214 -0.841 0.221 RESID 603 (A): -2.969 ----- -2.395 0.953 -1.313 0.433 RESID 604 (S): -1.864 ----- -4.446 -2.314 0.264 -0.472 RESID 605 (S): 1.674 ----- -4.363 -1.197 0.676 0.365 RESID 606 (Q): 1.023 ----- -3.673 -0.890 -0.422 -0.018 RESID 607 (A): 0.636 ----- -2.558 -0.603 -0.514 0.352 RESID 608 (A): 0.205 ----- -2.422 -0.696 -0.137 0.417 RESID 609 (V): 1.144 ----- -3.730 0.916 0.744 0.408 RESID 610 (E): -0.940 ----- -2.732 -1.019 -0.818 0.345 RESID 611 (E): -0.198 ----- -3.112 -0.270 -1.191 0.393 RESID 612 (L): 0.778 ----- -3.502 0.232 0.068 0.205 RESID 613 (R): -0.047 ----- -2.068 0.131 -0.767 0.660 RESID 614 (T): 0.709 ----- -3.549 -0.286 -0.045 0.289 RESID 615 (Q): -0.348 ----- -2.445 0.054 -0.307 0.445 RESID 616 (V): -0.675 ----- -4.012 0.343 -0.761 0.425 RESID 617 (R): 1.261 ----- -2.268 0.364 -0.591 0.233 RESID 618 (E): -0.030 ----- -3.086 -0.288 -1.171 0.403 RESID 619 (L): -1.190 ----- -3.264 -0.409 -1.042 0.214 RESID 620 (R): -0.693 ----- -3.385 0.209 -1.035 0.628 RESID 621 (S): -0.806 ----- -2.532 0.347 0.059 0.078 RESID 622 (I): 0.800 ----- -2.351 -0.015 -0.286 0.911 RESID 623 (I): 0.893 ----- -3.906 -0.438 -0.236 0.804 RESID 624 (E): -0.493 ----- -2.791 -0.431 -1.098 0.231 RESID 625 (T): 2.515 ----- -3.107 0.667 -0.007 0.250 RESID 626 (M): 1.903 ----- -3.024 -0.181 0.813 0.380 RESID 627 (K): 0.083 ----- -3.049 0.483 -0.020 0.406 RESID 628 (D): -0.173 ----- -3.424 -0.130 -0.016 -0.146 RESID 629 (Q): -0.727 ----- ----- 0.369 -0.777 0.128 RESID 630 (Q): 0.218 ----- -3.718 -0.020 -1.095 0.294 RESID 631 (K): -1.547 ----- -3.118 1.134 -0.245 -0.128 RESID 632 (R): -1.518 ----- -2.766 0.378 -0.301 -0.017 RESID 633 (E): -0.418 ----- -3.272 -0.272 -1.328 0.779 RESID 634 (I): -1.648 ----- -3.567 -1.929 -2.057 0.480 RESID 635 (K): 0.135 ----- -2.935 0.928 -0.004 -0.107 RESID 636 (Q): -0.796 ----- -3.277 0.002 -0.702 0.345 RESID 637 (L): 0.465 ----- -3.192 0.582 -0.584 0.230 RESID 638 (L): 0.360 ----- -2.126 -0.326 -0.913 0.798 RESID 639 (S): -0.188 ----- -2.887 0.127 -0.225 -0.054 RESID 640 (E): -0.700 ----- -2.395 0.063 -1.538 0.302 RESID 641 (L): 1.765 ----- -2.894 -0.026 -1.491 0.966 RESID 642 (D): 1.207 ----- -3.374 -0.060 0.085 0.686 RESID 643 (E): 0.076 ----- -3.446 -0.315 -1.002 0.207 RESID 644 (E): -0.867 ----- -2.963 -0.291 -1.769 0.177 RESID 645 (K): -0.452 ----- -2.025 0.567 -0.785 -0.305 RESID 646 (K): -0.282 ----- -2.066 1.240 -0.677 0.339 RESID 647 (I): 0.365 ----- -2.823 -0.046 0.126 0.386 RESID 648 (R): 0.321 ----- -3.963 0.602 ----- 0.348 RESID 649 (L): 2.311 ----- -2.715 -0.237 -1.081 0.498 RESID 650 (R): 1.565 ----- -2.929 -0.159 -1.037 -0.137 RESID 651 (L): -0.854 ----- -3.390 -0.108 -0.216 0.181 RESID 652 (Q): 0.127 ----- -3.606 -0.029 -0.047 0.808 RESID 653 (M): 0.092 ----- -3.380 1.983 -0.792 0.221 RESID 654 (E): -1.072 ----- -2.707 -0.523 -0.856 0.305 RESID 655 (V): 0.552 ----- -3.714 0.816 -0.606 0.814 RESID 656 (N): 0.509 ----- ----- -0.382 -0.889 0.419 RESID 657 (D): -0.083 ----- -2.173 -0.316 -1.584 0.459 RESID 658 (I): 1.870 ----- -3.152 0.662 -0.552 0.136 RESID 659 (K): -1.511 ----- -2.422 0.125 -0.810 0.090 RESID 660 (K): -1.661 ----- -3.193 -0.251 -0.410 -0.030 RESID 661 (A): 0.849 ----- -2.889 -0.825 -0.506 0.043 RESID 662 (L): -2.131 ----- -3.930 -1.735 -0.456 0.011 RESID 663 (Q): -0.529 ----- -4.829 -1.745 -0.831 -0.423 RESID 664 (S): 0.408 ----- -4.265 -1.985 0.136 -0.075 DATA CS_STAT_INFO N RMS: 1.211 ppm Count: 70 Average Difference: 0.065 +/- 1.218 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.132 ppm Count: 70 Average Difference: 3.057 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 72 Average Difference: 0.141 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 70 Average Difference: 0.641 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 70 Average Difference: -0.253 +/- 0.324 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.320 0.465 RESID 593 (M): C 172.571 172.571 175.095 -2.524 RESID 593 (M): CA 55.315 55.315 55.166 0.149 RESID 593 (M): CB 32.362 32.362 34.794 -2.432 RESID 593 (M): H 8.561 8.561 8.295 0.266 RESID 594 (E): N 122.917 122.917 126.443 -3.526 RESID 594 (E): C 173.462 173.462 177.246 -3.784 RESID 594 (E): CA 56.350 56.350 57.924 -1.574 RESID 594 (E): CB 29.674 29.674 29.744 -0.070 RESID 594 (E): H 8.539 8.539 8.853 -0.314 RESID 595 (G): N 109.978 109.978 113.442 -3.464 RESID 595 (G): C 170.285 170.285 174.188 -3.903 RESID 595 (G): CA 44.822 44.822 44.777 0.045 RESID 595 (G): H 8.387 8.387 8.761 -0.374 RESID 596 (K): N 121.849 121.849 123.249 -1.400 RESID 596 (K): C 171.403 171.403 174.595 -3.192 RESID 596 (K): CA 53.942 53.942 53.849 0.093 RESID 596 (K): CB 31.959 31.959 33.342 -1.383 RESID 596 (K): H 8.137 8.137 7.669 0.468 RESID 597 (P): C 173.560 173.560 176.023 -2.463 RESID 597 (P): CA 62.855 62.855 62.743 0.112 RESID 597 (P): CB 32.387 32.387 32.651 -0.264 RESID 598 (K): N 121.659 121.659 120.641 1.018 RESID 598 (K): C 173.209 173.209 175.082 -1.873 RESID 598 (K): CA 56.286 56.286 56.277 0.009 RESID 598 (K): CB 32.387 32.387 34.786 -2.399 RESID 598 (K): H 8.382 8.382 8.194 0.188 RESID 599 (M): N 121.884 121.884 122.571 -0.687 RESID 599 (M): C 172.476 172.476 175.047 -2.571 RESID 599 (M): CA 55.038 55.038 55.729 -0.691 RESID 599 (M): CB 32.708 32.708 33.665 -0.957 RESID 599 (M): H 8.321 8.321 8.831 -0.510 RESID 600 (E): N 124.028 124.028 122.348 1.680 RESID 600 (E): C 171.293 171.293 174.750 -3.457 RESID 600 (E): CA 53.952 53.952 56.538 -2.586 RESID 600 (E): CB 28.933 28.933 30.085 -1.152 RESID 600 (E): H 8.456 8.456 8.666 -0.210 RESID 601 (P): C 173.683 173.683 175.550 -1.867 RESID 601 (P): CA 63.104 63.104 62.763 0.341 RESID 601 (P): CB 31.571 31.571 31.326 0.245 RESID 602 (A): N 123.810 123.810 127.002 -3.192 RESID 602 (A): C 174.973 174.973 176.478 -1.505 RESID 602 (A): CA 52.579 52.579 51.949 0.630 RESID 602 (A): CB 18.396 18.396 19.173 -0.777 RESID 602 (A): H 8.446 8.446 8.302 0.144 RESID 603 (A): N 123.060 123.060 126.328 -3.268 RESID 603 (A): C 174.957 174.957 177.257 -2.300 RESID 603 (A): CA 52.831 52.831 51.862 0.969 RESID 603 (A): CB 18.511 18.511 19.893 -1.382 RESID 603 (A): H 8.331 8.331 8.078 0.253 RESID 604 (S): N 113.944 113.944 116.009 -2.065 RESID 604 (S): C 172.290 172.290 176.764 -4.474 RESID 604 (S): CA 58.565 58.565 60.876 -2.311 RESID 604 (S): CB 63.553 63.553 63.194 0.359 RESID 604 (S): H 8.191 8.191 8.702 -0.511 RESID 605 (S): N 118.421 118.421 116.946 1.475 RESID 605 (S): C 172.251 172.251 176.698 -4.447 RESID 605 (S): CA 59.674 59.674 61.028 -1.354 RESID 605 (S): CB 63.467 63.467 62.845 0.622 RESID 605 (S): H 8.442 8.442 8.056 0.386 RESID 606 (Q): N 121.762 121.762 120.612 1.150 RESID 606 (Q): C 174.393 174.393 177.985 -3.592 RESID 606 (Q): CA 57.781 57.781 58.391 -0.610 RESID 606 (Q): CB 27.901 27.901 28.342 -0.441 RESID 606 (Q): H 8.361 8.361 8.477 -0.116 RESID 607 (A): N 122.525 122.525 121.869 0.656 RESID 607 (A): C 176.737 176.737 179.431 -2.694 RESID 607 (A): CA 54.398 54.398 55.017 -0.619 RESID 607 (A): CB 17.591 17.591 18.146 -0.555 RESID 607 (A): H 8.189 8.189 8.189 0.000 RESID 608 (A): N 121.011 121.011 120.664 0.347 RESID 608 (A): C 177.306 177.306 179.690 -2.384 RESID 608 (A): CA 54.499 54.499 54.942 -0.443 RESID 608 (A): CB 18.152 18.152 18.357 -0.205 RESID 608 (A): H 8.054 8.054 7.658 0.396 RESID 609 (V): N 117.809 117.809 117.843 -0.034 RESID 609 (V): C 174.481 174.481 178.194 -3.713 RESID 609 (V): CA 66.272 66.272 66.606 -0.334 RESID 609 (V): CB 30.991 30.991 30.856 0.135 RESID 609 (V): H 7.884 7.884 7.473 0.411 RESID 610 (E): N 119.578 119.578 119.164 0.414 RESID 610 (E): C 176.189 176.189 178.769 -2.580 RESID 610 (E): CA 58.981 58.981 59.790 -0.809 RESID 610 (E): CB 28.249 28.249 28.987 -0.738 RESID 610 (E): H 8.050 8.050 7.943 0.107 RESID 611 (E): N 119.896 119.896 120.391 -0.495 RESID 611 (E): C 176.102 176.102 179.005 -2.903 RESID 611 (E): CA 59.065 59.065 59.075 -0.010 RESID 611 (E): CB 28.407 28.407 29.619 -1.212 RESID 611 (E): H 8.084 8.084 7.502 0.582 RESID 612 (L): N 120.255 120.255 119.845 0.410 RESID 612 (L): C 175.499 175.499 178.992 -3.493 RESID 612 (L): CA 57.766 57.766 57.504 0.262 RESID 612 (L): CB 41.673 41.673 41.607 0.066 RESID 612 (L): H 7.890 7.890 7.611 0.279 RESID 613 (R): N 119.566 119.566 119.695 -0.129 RESID 613 (R): C 176.375 176.375 178.387 -2.012 RESID 613 (R): CA 60.238 60.238 60.195 0.043 RESID 613 (R): CB 29.383 29.383 30.131 -0.748 RESID 613 (R): H 8.664 8.664 7.822 0.842 RESID 614 (T): N 116.563 116.563 116.089 0.474 RESID 614 (T): C 173.276 173.276 176.669 -3.393 RESID 614 (T): CA 66.523 66.523 67.262 -0.739 RESID 614 (T): CB 68.157 68.157 68.304 -0.147 RESID 614 (T): H 8.094 8.094 7.751 0.343 RESID 615 (Q): N 121.133 121.133 121.443 -0.310 RESID 615 (Q): C 176.025 176.025 178.435 -2.410 RESID 615 (Q): CA 59.149 59.149 58.864 0.285 RESID 615 (Q): CB 28.249 28.249 28.647 -0.398 RESID 615 (Q): H 8.130 8.130 7.589 0.541 RESID 616 (V): N 119.974 119.974 121.040 -1.066 RESID 616 (V): C 174.130 174.130 178.064 -3.934 RESID 616 (V): CA 67.172 67.172 67.128 0.044 RESID 616 (V): CB 30.864 30.864 31.667 -0.803 RESID 616 (V): H 8.663 8.663 8.328 0.335 RESID 617 (R): N 120.178 120.178 119.166 1.012 RESID 617 (R): C 176.463 176.463 178.667 -2.204 RESID 617 (R): CA 59.903 59.903 59.599 0.304 RESID 617 (R): CB 29.226 29.226 29.941 -0.715 RESID 617 (R): H 7.942 7.942 8.114 -0.172 RESID 618 (E): N 120.055 120.055 119.745 0.310 RESID 618 (E): C 176.091 176.091 179.090 -2.999 RESID 618 (E): CA 59.107 59.107 59.227 -0.120 RESID 618 (E): CB 28.470 28.470 29.662 -1.192 RESID 618 (E): H 8.206 8.206 7.710 0.496 RESID 619 (L): N 119.596 119.596 120.530 -0.934 RESID 619 (L): C 175.412 175.412 178.687 -3.275 RESID 619 (L): CA 57.792 57.792 58.258 -0.466 RESID 619 (L): CB 41.028 41.028 42.013 -0.985 RESID 619 (L): H 8.339 8.339 7.890 0.449 RESID 620 (R): N 118.253 118.253 117.960 0.293 RESID 620 (R): C 175.160 175.160 178.319 -3.159 RESID 620 (R): CA 59.949 59.949 59.866 0.083 RESID 620 (R): CB 29.042 29.042 30.084 -1.042 RESID 620 (R): H 8.405 8.405 7.669 0.736 RESID 621 (S): N 114.318 114.318 113.756 0.562 RESID 621 (S): C 174.152 174.152 176.189 -2.037 RESID 621 (S): CA 61.594 61.594 60.867 0.727 RESID 621 (S): CB 62.577 62.577 62.410 0.167 RESID 621 (S): H 7.862 7.862 7.538 0.324 RESID 622 (I): N 123.691 123.691 122.274 1.417 RESID 622 (I): C 175.893 175.893 178.084 -2.191 RESID 622 (I): CA 65.332 65.332 64.666 0.666 RESID 622 (I): CB 37.774 37.774 37.977 -0.203 RESID 622 (I): H 8.331 8.331 7.320 1.011 RESID 623 (I): N 121.094 121.094 119.976 1.118 RESID 623 (I): C 174.404 174.404 178.184 -3.780 RESID 623 (I): CA 65.140 65.140 65.460 -0.320 RESID 623 (I): CB 37.267 37.267 37.282 -0.015 RESID 623 (I): H 8.351 8.351 7.344 1.007 RESID 624 (E): N 119.352 119.352 118.823 0.529 RESID 624 (E): C 176.485 176.485 179.384 -2.899 RESID 624 (E): CA 59.415 59.415 59.236 0.179 RESID 624 (E): CB 28.203 28.203 28.948 -0.745 RESID 624 (E): H 8.251 8.251 7.833 0.418 RESID 625 (T): N 116.447 116.447 113.856 2.591 RESID 625 (T): C 173.560 173.560 176.428 -2.868 RESID 625 (T): CA 66.507 66.507 65.701 0.806 RESID 625 (T): CB 68.259 68.259 68.548 -0.289 RESID 625 (T): H 8.202 8.202 7.954 0.248 RESID 626 (M): N 122.740 122.740 120.577 2.163 RESID 626 (M): C 175.444 175.444 178.412 -2.968 RESID 626 (M): CA 59.415 59.415 59.331 0.084 RESID 626 (M): CB 32.915 32.915 32.247 0.668 RESID 626 (M): H 8.495 8.495 8.118 0.377 RESID 627 (K): N 120.543 120.543 120.411 0.132 RESID 627 (K): C 176.080 176.080 178.941 -2.861 RESID 627 (K): CA 59.971 59.971 59.494 0.477 RESID 627 (K): CB 31.955 31.955 31.930 0.025 RESID 627 (K): H 8.580 8.580 8.041 0.539 RESID 628 (D): N 119.427 119.427 119.872 -0.445 RESID 628 (D): C 175.236 175.236 178.613 -3.377 RESID 628 (D): CA 57.490 57.490 57.564 -0.074 RESID 628 (D): CB 40.839 40.839 40.492 0.347 RESID 628 (D): H 7.762 7.762 7.810 -0.048 RESID 629 (Q): N 119.617 119.617 119.615 0.002 RESID 629 (Q): CA 58.891 58.891 58.631 0.260 RESID 629 (Q): CB 27.688 27.688 28.397 -0.709 RESID 629 (Q): H 8.456 8.456 7.845 0.611 RESID 630 (Q): N 119.192 119.192 118.781 0.411 RESID 630 (Q): C 174.973 174.973 178.676 -3.703 RESID 630 (Q): CA 59.140 59.140 59.287 -0.147 RESID 630 (Q): CB 27.563 27.563 28.635 -1.072 RESID 630 (Q): H 8.548 8.548 7.824 0.724 RESID 631 (K): N 118.024 118.024 120.224 -2.200 RESID 631 (K): C 176.222 176.222 179.531 -3.309 RESID 631 (K): CA 59.409 59.409 58.396 1.013 RESID 631 (K): CB 31.684 31.684 32.003 -0.319 RESID 631 (K): H 7.722 7.722 7.863 -0.141 RESID 632 (R): N 118.369 118.369 119.960 -1.591 RESID 632 (R): C 176.156 176.156 178.829 -2.673 RESID 632 (R): CA 59.409 59.409 59.004 0.405 RESID 632 (R): CB 29.624 29.624 29.902 -0.278 RESID 632 (R): H 7.773 7.773 8.431 -0.658 RESID 633 (E): N 119.542 119.542 119.691 -0.149 RESID 633 (E): C 175.883 175.883 179.113 -3.230 RESID 633 (E): CA 59.014 59.014 59.424 -0.410 RESID 633 (E): CB 28.284 28.284 29.591 -1.307 RESID 633 (E): H 8.391 8.391 7.685 0.706 RESID 634 (I): N 119.324 119.324 120.735 -1.411 RESID 634 (I): C 174.437 174.437 177.966 -3.529 RESID 634 (I): CA 63.516 63.516 65.255 -1.739 RESID 634 (I): CB 35.626 35.626 37.846 -2.220 RESID 634 (I): H 8.363 8.363 8.069 0.294 RESID 635 (K): N 119.273 119.273 118.958 0.315 RESID 635 (K): C 176.397 176.397 179.010 -2.613 RESID 635 (K): CA 59.858 59.858 59.502 0.356 RESID 635 (K): CB 31.484 31.484 31.976 -0.492 RESID 635 (K): H 7.844 7.844 7.907 -0.063 RESID 636 (Q): N 119.213 119.213 120.203 -0.990 RESID 636 (Q): C 175.532 175.532 178.630 -3.098 RESID 636 (Q): CA 58.878 58.878 59.087 -0.209 RESID 636 (Q): CB 27.688 27.688 28.417 -0.729 RESID 636 (Q): H 7.894 7.894 7.868 0.026 RESID 637 (L): N 121.234 121.234 120.301 0.933 RESID 637 (L): C 175.937 175.937 179.141 -3.204 RESID 637 (L): CA 58.486 58.486 57.473 1.013 RESID 637 (L): CB 41.412 41.412 41.947 -0.535 RESID 637 (L): H 8.093 8.093 7.757 0.336 RESID 638 (L): N 118.970 118.970 119.397 -0.427 RESID 638 (L): C 176.912 176.912 178.809 -1.897 RESID 638 (L): CA 58.051 58.051 58.453 -0.402 RESID 638 (L): CB 40.846 40.846 41.764 -0.918 RESID 638 (L): H 8.795 8.795 7.563 1.232 RESID 639 (S): N 115.296 115.296 114.592 0.704 RESID 639 (S): C 174.130 174.130 176.631 -2.501 RESID 639 (S): CA 61.609 61.609 61.922 -0.313 RESID 639 (S): CB 62.457 62.457 62.153 0.305 RESID 639 (S): H 8.145 8.145 7.867 0.278 RESID 640 (E): N 122.437 122.437 123.073 -0.636 RESID 640 (E): C 176.529 176.529 178.835 -2.306 RESID 640 (E): CA 59.157 59.157 59.271 -0.114 RESID 640 (E): CB 28.003 28.003 29.589 -1.586 RESID 640 (E): H 8.123 8.123 7.667 0.456 RESID 641 (L): N 121.845 121.845 120.641 1.204 RESID 641 (L): C 175.718 175.718 178.838 -3.120 RESID 641 (L): CA 58.037 58.037 57.779 0.258 RESID 641 (L): CB 40.591 40.591 42.210 -1.619 RESID 641 (L): H 8.663 8.663 7.702 0.962 RESID 642 (D): N 120.749 120.749 119.486 1.263 RESID 642 (D): C 175.587 175.587 178.737 -3.150 RESID 642 (D): CA 57.772 57.772 58.297 -0.525 RESID 642 (D): CB 40.312 40.312 40.459 -0.147 RESID 642 (D): H 8.527 8.527 8.172 0.355 RESID 643 (E): N 119.649 119.649 119.292 0.357 RESID 643 (E): C 175.619 175.619 178.867 -3.248 RESID 643 (E): CA 58.956 58.956 59.559 -0.603 RESID 643 (E): CB 28.236 28.236 29.285 -1.049 RESID 643 (E): H 8.035 8.035 7.899 0.136 RESID 644 (E): N 118.804 118.804 119.521 -0.717 RESID 644 (E): C 176.102 176.102 179.003 -2.901 RESID 644 (E): CA 58.867 58.867 59.082 -0.215 RESID 644 (E): CB 27.909 27.909 29.608 -1.699 RESID 644 (E): H 8.024 8.024 7.693 0.331 RESID 645 (K): N 118.824 118.824 119.333 -0.509 RESID 645 (K): C 176.848 176.848 178.975 -2.127 RESID 645 (K): CA 60.234 60.234 59.679 0.555 RESID 645 (K): CB 31.593 31.593 32.353 -0.760 RESID 645 (K): H 7.889 7.889 7.808 0.081 RESID 646 (K): N 119.745 119.745 119.856 -0.111 RESID 646 (K): C 176.933 176.933 179.070 -2.137 RESID 646 (K): CA 60.264 60.264 58.789 1.475 RESID 646 (K): CB 31.437 31.437 32.013 -0.576 RESID 646 (K): H 8.042 8.042 7.687 0.355 RESID 647 (I): N 119.713 119.713 119.814 -0.101 RESID 647 (I): C 175.433 175.433 178.116 -2.683 RESID 647 (I): CA 64.886 64.886 65.192 -0.306 RESID 647 (I): CB 37.714 37.714 37.772 -0.058 RESID 647 (I): H 8.038 8.038 7.616 0.422 RESID 648 (R): N 120.784 120.784 119.930 0.854 RESID 648 (R): C 174.721 174.721 178.440 -3.719 RESID 648 (R): CA 60.218 60.218 59.117 1.101 RESID 648 (R): H 8.121 8.121 8.215 -0.094 RESID 649 (L): N 121.582 121.582 120.077 1.505 RESID 649 (L): C 176.573 176.573 179.075 -2.502 RESID 649 (L): CA 58.047 58.047 58.027 0.020 RESID 649 (L): CB 40.730 40.730 41.811 -1.081 RESID 649 (L): H 8.613 8.613 8.198 0.415 RESID 650 (R): N 119.686 119.686 118.086 1.600 RESID 650 (R): C 175.992 175.992 178.880 -2.888 RESID 650 (R): CA 59.145 59.145 59.381 -0.236 RESID 650 (R): CB 28.829 28.829 29.907 -1.078 RESID 650 (R): H 7.644 7.644 7.677 -0.033 RESID 651 (L): N 121.140 121.140 122.089 -0.949 RESID 651 (L): C 175.433 175.433 178.703 -3.270 RESID 651 (L): CA 57.772 57.772 57.816 -0.044 RESID 651 (L): CB 41.644 41.644 41.853 -0.209 RESID 651 (L): H 8.175 8.175 8.005 0.170 RESID 652 (Q): N 118.409 118.409 118.327 0.082 RESID 652 (Q): C 175.160 175.160 178.727 -3.567 RESID 652 (Q): CA 59.020 59.020 59.090 -0.070 RESID 652 (Q): CB 28.517 28.517 28.632 -0.115 RESID 652 (Q): H 8.686 8.686 7.839 0.847 RESID 653 (M): N 118.707 118.707 117.219 1.488 RESID 653 (M): C 175.247 175.247 178.764 -3.517 RESID 653 (M): CA 60.242 60.242 57.906 2.336 RESID 653 (M): CB 31.589 31.589 31.920 -0.331 RESID 653 (M): H 7.883 7.883 7.645 0.238 RESID 654 (E): N 119.578 119.578 120.733 -1.155 RESID 654 (E): C 176.277 176.277 179.014 -2.737 RESID 654 (E): CA 59.145 59.145 59.504 -0.359 RESID 654 (E): CB 28.818 28.818 29.716 -0.898 RESID 654 (E): H 8.080 8.080 7.692 0.388 RESID 655 (V): N 119.714 119.714 119.051 0.663 RESID 655 (V): C 174.218 174.218 177.991 -3.773 RESID 655 (V): CA 67.083 67.083 66.552 0.531 RESID 655 (V): CB 30.702 30.702 31.389 -0.687 RESID 655 (V): H 8.620 8.620 7.639 0.981 RESID 656 (N): N 119.340 119.340 118.503 0.837 RESID 656 (N): CA 56.151 56.151 56.428 -0.277 RESID 656 (N): CB 37.274 37.274 38.298 -1.024 RESID 656 (N): H 8.353 8.353 7.932 0.421 RESID 657 (D): N 121.097 121.097 121.235 -0.138 RESID 657 (D): C 176.091 176.091 178.293 -2.202 RESID 657 (D): CA 57.510 57.510 57.632 -0.122 RESID 657 (D): CB 39.460 39.460 40.948 -1.488 RESID 657 (D): H 8.103 8.103 7.685 0.418 RESID 658 (I): N 122.946 122.946 120.227 2.719 RESID 658 (I): C 174.218 174.218 177.290 -3.072 RESID 658 (I): CA 65.171 65.171 64.033 1.138 RESID 658 (I): CB 37.547 37.547 38.165 -0.618 RESID 658 (I): H 8.099 8.099 7.752 0.347 RESID 659 (K): N 118.621 118.621 120.426 -1.805 RESID 659 (K): C 176.255 176.255 178.611 -2.356 RESID 659 (K): CA 60.204 60.204 59.784 0.420 RESID 659 (K): CB 31.486 31.486 32.153 -0.667 RESID 659 (K): H 8.428 8.428 7.749 0.679 RESID 660 (K): N 117.734 117.734 119.426 -1.692 RESID 660 (K): C 175.806 175.806 178.998 -3.192 RESID 660 (K): CA 58.869 58.869 59.117 -0.249 RESID 660 (K): CB 31.618 31.618 32.086 -0.468 RESID 660 (K): H 7.809 7.809 7.635 0.174 RESID 661 (A): N 122.152 122.152 121.067 1.085 RESID 661 (A): C 176.744 176.744 179.814 -3.070 RESID 661 (A): CA 54.060 54.060 54.693 -0.633 RESID 661 (A): CB 17.727 17.727 18.315 -0.588 RESID 661 (A): H 7.758 7.758 7.520 0.238 RESID 662 (L): N 117.559 117.559 119.037 -1.478 RESID 662 (L): C 174.864 174.864 178.982 -4.118 RESID 662 (L): CA 56.138 56.138 57.835 -1.697 RESID 662 (L): CB 41.646 41.646 42.157 -0.511 RESID 662 (L): H 7.898 7.898 7.812 0.086 RESID 663 (Q): N 117.521 117.521 118.054 -0.533 RESID 663 (Q): C 173.002 173.002 177.807 -4.805 RESID 663 (Q): CA 56.399 56.399 58.367 -1.968 RESID 663 (Q): CB 28.458 28.458 28.964 -0.506 RESID 663 (Q): H 7.711 7.711 8.222 -0.511 RESID 664 (S): N 115.466 115.466 114.052 1.414 RESID 664 (S): C 170.285 170.285 174.024 -3.739 RESID 664 (S): CA 58.598 58.598 60.507 -1.909 RESID 664 (S): CB 63.777 63.777 63.605 0.172 RESID 664 (S): H 7.891 7.891 7.880 0.011 N HA C CA CB H RESID 594 (E): -3.526 ----- -3.784 -1.574 -0.070 -0.314 RESID 595 (G): -3.464 ----- -3.903 0.045 ----- -0.374 RESID 596 (K): -1.400 ----- -3.192 0.093 -1.383 0.468 RESID 597 (P): ----- ----- -2.463 0.112 -0.264 ----- RESID 598 (K): 1.018 ----- -1.873 0.009 -2.399 0.188 RESID 599 (M): -0.687 ----- -2.571 -0.691 -0.957 -0.510 RESID 600 (E): 1.680 ----- -3.457 -2.586 -1.152 -0.210 RESID 601 (P): ----- ----- -1.867 0.341 0.245 ----- RESID 602 (A): -3.192 ----- -1.505 0.630 -0.777 0.144 RESID 603 (A): -3.268 ----- -2.300 0.969 -1.382 0.253 RESID 604 (S): -2.065 ----- -4.474 -2.311 0.359 -0.511 RESID 605 (S): 1.475 ----- -4.447 -1.354 0.622 0.386 RESID 606 (Q): 1.150 ----- -3.592 -0.610 -0.441 -0.116 RESID 607 (A): 0.656 ----- -2.694 -0.619 -0.555 0.000 RESID 608 (A): 0.347 ----- -2.384 -0.443 -0.205 0.396 RESID 609 (V): -0.034 ----- -3.713 -0.334 0.135 0.411 RESID 610 (E): 0.414 ----- -2.580 -0.809 -0.738 0.107 RESID 611 (E): -0.495 ----- -2.903 -0.010 -1.212 0.582 RESID 612 (L): 0.410 ----- -3.493 0.262 0.066 0.279 RESID 613 (R): -0.129 ----- -2.012 0.043 -0.748 0.842 RESID 614 (T): 0.474 ----- -3.393 -0.739 -0.147 0.343 RESID 615 (Q): -0.310 ----- -2.410 0.285 -0.398 0.541 RESID 616 (V): -1.066 ----- -3.934 0.044 -0.803 0.335 RESID 617 (R): 1.012 ----- -2.204 0.304 -0.715 -0.172 RESID 618 (E): 0.310 ----- -2.999 -0.120 -1.192 0.496 RESID 619 (L): -0.934 ----- -3.275 -0.466 -0.985 0.449 RESID 620 (R): 0.293 ----- -3.159 0.083 -1.042 0.736 RESID 621 (S): 0.562 ----- -2.037 0.727 0.167 0.324 RESID 622 (I): 1.417 ----- -2.191 0.666 -0.203 1.011 RESID 623 (I): 1.118 ----- -3.780 -0.320 -0.015 1.007 RESID 624 (E): 0.529 ----- -2.899 0.179 -0.745 0.418 RESID 625 (T): 2.591 ----- -2.868 0.806 -0.289 0.248 RESID 626 (M): 2.163 ----- -2.968 0.084 0.668 0.377 RESID 627 (K): 0.132 ----- -2.861 0.477 0.025 0.539 RESID 628 (D): -0.445 ----- -3.377 -0.074 0.347 -0.048 RESID 629 (Q): 0.002 ----- ----- 0.260 -0.709 0.611 RESID 630 (Q): 0.411 ----- -3.703 -0.147 -1.072 0.724 RESID 631 (K): -2.200 ----- -3.309 1.013 -0.319 -0.141 RESID 632 (R): -1.591 ----- -2.673 0.405 -0.278 -0.658 RESID 633 (E): -0.149 ----- -3.230 -0.410 -1.307 0.706 RESID 634 (I): -1.411 ----- -3.529 -1.739 -2.220 0.294 RESID 635 (K): 0.315 ----- -2.613 0.356 -0.492 -0.063 RESID 636 (Q): -0.990 ----- -3.098 -0.209 -0.729 0.026 RESID 637 (L): 0.933 ----- -3.204 1.013 -0.535 0.336 RESID 638 (L): -0.427 ----- -1.897 -0.402 -0.918 1.232 RESID 639 (S): 0.704 ----- -2.501 -0.313 0.305 0.278 RESID 640 (E): -0.636 ----- -2.306 -0.114 -1.586 0.456 RESID 641 (L): 1.204 ----- -3.120 0.258 -1.619 0.962 RESID 642 (D): 1.263 ----- -3.150 -0.525 -0.147 0.355 RESID 643 (E): 0.357 ----- -3.248 -0.603 -1.049 0.136 RESID 644 (E): -0.717 ----- -2.901 -0.215 -1.699 0.331 RESID 645 (K): -0.509 ----- -2.127 0.555 -0.760 0.081 RESID 646 (K): -0.111 ----- -2.137 1.475 -0.576 0.355 RESID 647 (I): -0.101 ----- -2.683 -0.306 -0.058 0.422 RESID 648 (R): 0.854 ----- -3.719 1.101 ----- -0.094 RESID 649 (L): 1.505 ----- -2.502 0.020 -1.081 0.415 RESID 650 (R): 1.600 ----- -2.888 -0.236 -1.078 -0.033 RESID 651 (L): -0.949 ----- -3.270 -0.044 -0.209 0.170 RESID 652 (Q): 0.082 ----- -3.567 -0.070 -0.115 0.847 RESID 653 (M): 1.488 ----- -3.517 2.336 -0.331 0.238 RESID 654 (E): -1.155 ----- -2.737 -0.359 -0.898 0.388 RESID 655 (V): 0.663 ----- -3.773 0.531 -0.687 0.981 RESID 656 (N): 0.837 ----- ----- -0.277 -1.024 0.421 RESID 657 (D): -0.138 ----- -2.202 -0.122 -1.488 0.418 RESID 658 (I): 2.719 ----- -3.072 1.138 -0.618 0.347 RESID 659 (K): -1.805 ----- -2.356 0.420 -0.667 0.679 RESID 660 (K): -1.692 ----- -3.192 -0.249 -0.468 0.174 RESID 661 (A): 1.085 ----- -3.070 -0.633 -0.588 0.238 RESID 662 (L): -1.478 ----- -4.118 -1.697 -0.511 0.086 RESID 663 (Q): -0.533 ----- -4.805 -1.968 -0.506 -0.511 RESID 664 (S): 1.414 ----- -3.739 -1.909 0.172 0.011 DATA CS_STAT_INFO N RMS: 1.345 ppm Count: 70 Average Difference: 0.028 +/- 1.354 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.077 ppm Count: 70 Average Difference: 3.001 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 72 Average Difference: 0.117 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 70 Average Difference: 0.635 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.287 +/- 0.384 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.256 0.529 RESID 593 (M): C 172.571 172.571 175.177 -2.606 RESID 593 (M): CA 55.315 55.315 55.048 0.267 RESID 593 (M): CB 32.362 32.362 34.460 -2.098 RESID 593 (M): H 8.561 8.561 8.302 0.259 RESID 594 (E): N 122.917 122.917 126.973 -4.056 RESID 594 (E): C 173.462 173.462 177.286 -3.824 RESID 594 (E): CA 56.350 56.350 57.796 -1.446 RESID 594 (E): CB 29.674 29.674 29.943 -0.269 RESID 594 (E): H 8.539 8.539 8.883 -0.344 RESID 595 (G): N 109.978 109.978 112.462 -2.484 RESID 595 (G): C 170.285 170.285 174.229 -3.944 RESID 595 (G): CA 44.822 44.822 44.874 -0.052 RESID 595 (G): H 8.387 8.387 8.635 -0.248 RESID 596 (K): N 121.849 121.849 122.733 -0.884 RESID 596 (K): C 171.403 171.403 174.329 -2.926 RESID 596 (K): CA 53.942 53.942 53.746 0.196 RESID 596 (K): CB 31.959 31.959 33.857 -1.898 RESID 596 (K): H 8.137 8.137 7.700 0.437 RESID 597 (P): C 173.560 173.560 175.990 -2.430 RESID 597 (P): CA 62.855 62.855 62.703 0.152 RESID 597 (P): CB 32.387 32.387 32.752 -0.365 RESID 598 (K): N 121.659 121.659 120.313 1.346 RESID 598 (K): C 173.209 173.209 175.277 -2.068 RESID 598 (K): CA 56.286 56.286 56.239 0.047 RESID 598 (K): CB 32.387 32.387 34.732 -2.345 RESID 598 (K): H 8.382 8.382 8.185 0.197 RESID 599 (M): N 121.884 121.884 122.818 -0.934 RESID 599 (M): C 172.476 172.476 175.133 -2.657 RESID 599 (M): CA 55.038 55.038 55.629 -0.591 RESID 599 (M): CB 32.708 32.708 33.503 -0.795 RESID 599 (M): H 8.321 8.321 8.866 -0.545 RESID 600 (E): N 124.028 124.028 122.226 1.802 RESID 600 (E): C 171.293 171.293 174.815 -3.522 RESID 600 (E): CA 53.952 53.952 56.740 -2.788 RESID 600 (E): CB 28.933 28.933 29.741 -0.808 RESID 600 (E): H 8.456 8.456 8.686 -0.230 RESID 601 (P): C 173.683 173.683 175.659 -1.976 RESID 601 (P): CA 63.104 63.104 62.859 0.245 RESID 601 (P): CB 31.571 31.571 31.630 -0.059 RESID 602 (A): N 123.810 123.810 127.358 -3.548 RESID 602 (A): C 174.973 174.973 176.379 -1.406 RESID 602 (A): CA 52.579 52.579 51.139 1.440 RESID 602 (A): CB 18.396 18.396 18.128 0.268 RESID 602 (A): H 8.446 8.446 8.596 -0.150 RESID 603 (A): N 123.060 123.060 125.264 -2.204 RESID 603 (A): C 174.957 174.957 177.717 -2.760 RESID 603 (A): CA 52.831 52.831 50.776 2.054 RESID 603 (A): CB 18.511 18.511 20.420 -1.909 RESID 603 (A): H 8.331 8.331 7.691 0.640 RESID 604 (S): N 113.944 113.944 115.459 -1.515 RESID 604 (S): C 172.290 172.290 176.925 -4.635 RESID 604 (S): CA 58.565 58.565 60.926 -2.361 RESID 604 (S): CB 63.553 63.553 63.191 0.362 RESID 604 (S): H 8.191 8.191 8.709 -0.518 RESID 605 (S): N 118.421 118.421 116.167 2.254 RESID 605 (S): C 172.251 172.251 176.640 -4.389 RESID 605 (S): CA 59.674 59.674 60.632 -0.958 RESID 605 (S): CB 63.467 63.467 63.063 0.404 RESID 605 (S): H 8.442 8.442 8.330 0.112 RESID 606 (Q): N 121.762 121.762 120.048 1.714 RESID 606 (Q): C 174.393 174.393 178.215 -3.822 RESID 606 (Q): CA 57.781 57.781 58.214 -0.433 RESID 606 (Q): CB 27.901 27.901 28.161 -0.260 RESID 606 (Q): H 8.361 8.361 8.442 -0.081 RESID 607 (A): N 122.525 122.525 122.071 0.454 RESID 607 (A): C 176.737 176.737 179.402 -2.665 RESID 607 (A): CA 54.398 54.398 55.048 -0.650 RESID 607 (A): CB 17.591 17.591 18.148 -0.557 RESID 607 (A): H 8.189 8.189 7.907 0.282 RESID 608 (A): N 121.011 121.011 120.247 0.764 RESID 608 (A): C 177.306 177.306 179.635 -2.329 RESID 608 (A): CA 54.499 54.499 54.847 -0.348 RESID 608 (A): CB 18.152 18.152 18.287 -0.135 RESID 608 (A): H 8.054 8.054 7.589 0.465 RESID 609 (V): N 117.809 117.809 118.176 -0.367 RESID 609 (V): C 174.481 174.481 178.136 -3.655 RESID 609 (V): CA 66.272 66.272 67.293 -1.021 RESID 609 (V): CB 30.991 30.991 31.383 -0.392 RESID 609 (V): H 7.884 7.884 7.378 0.506 RESID 610 (E): N 119.578 119.578 119.113 0.465 RESID 610 (E): C 176.189 176.189 178.616 -2.427 RESID 610 (E): CA 58.981 58.981 59.851 -0.870 RESID 610 (E): CB 28.249 28.249 29.054 -0.805 RESID 610 (E): H 8.050 8.050 7.768 0.282 RESID 611 (E): N 119.896 119.896 120.662 -0.766 RESID 611 (E): C 176.102 176.102 179.152 -3.050 RESID 611 (E): CA 59.065 59.065 59.302 -0.237 RESID 611 (E): CB 28.407 28.407 29.642 -1.234 RESID 611 (E): H 8.084 8.084 7.497 0.587 RESID 612 (L): N 120.255 120.255 119.329 0.926 RESID 612 (L): C 175.499 175.499 179.116 -3.617 RESID 612 (L): CA 57.766 57.766 57.433 0.333 RESID 612 (L): CB 41.673 41.673 41.628 0.045 RESID 612 (L): H 7.890 7.890 7.803 0.087 RESID 613 (R): N 119.566 119.566 119.900 -0.334 RESID 613 (R): C 176.375 176.375 178.373 -1.998 RESID 613 (R): CA 60.238 60.238 60.305 -0.067 RESID 613 (R): CB 29.383 29.383 30.249 -0.866 RESID 613 (R): H 8.664 8.664 7.813 0.851 RESID 614 (T): N 116.563 116.563 114.801 1.762 RESID 614 (T): C 173.276 173.276 176.823 -3.547 RESID 614 (T): CA 66.523 66.523 66.682 -0.159 RESID 614 (T): CB 68.157 68.157 68.290 -0.133 RESID 614 (T): H 8.094 8.094 7.912 0.182 RESID 615 (Q): N 121.133 121.133 121.362 -0.229 RESID 615 (Q): C 176.025 176.025 178.406 -2.381 RESID 615 (Q): CA 59.149 59.149 58.971 0.178 RESID 615 (Q): CB 28.249 28.249 28.682 -0.433 RESID 615 (Q): H 8.130 8.130 7.581 0.549 RESID 616 (V): N 119.974 119.974 120.636 -0.662 RESID 616 (V): C 174.130 174.130 178.286 -4.156 RESID 616 (V): CA 67.172 67.172 66.483 0.689 RESID 616 (V): CB 30.864 30.864 31.511 -0.647 RESID 616 (V): H 8.663 8.663 8.206 0.457 RESID 617 (R): N 120.178 120.178 119.059 1.119 RESID 617 (R): C 176.463 176.463 178.837 -2.374 RESID 617 (R): CA 59.903 59.903 59.531 0.372 RESID 617 (R): CB 29.226 29.226 29.878 -0.652 RESID 617 (R): H 7.942 7.942 8.046 -0.104 RESID 618 (E): N 120.055 120.055 120.060 -0.005 RESID 618 (E): C 176.091 176.091 179.178 -3.087 RESID 618 (E): CA 59.107 59.107 59.377 -0.270 RESID 618 (E): CB 28.470 28.470 29.557 -1.087 RESID 618 (E): H 8.206 8.206 7.813 0.393 RESID 619 (L): N 119.596 119.596 121.034 -1.438 RESID 619 (L): C 175.412 175.412 178.636 -3.224 RESID 619 (L): CA 57.792 57.792 58.963 -1.171 RESID 619 (L): CB 41.028 41.028 41.980 -0.952 RESID 619 (L): H 8.339 8.339 8.269 0.070 RESID 620 (R): N 118.253 118.253 118.623 -0.370 RESID 620 (R): C 175.160 175.160 178.590 -3.430 RESID 620 (R): CA 59.949 59.949 59.889 0.060 RESID 620 (R): CB 29.042 29.042 30.124 -1.082 RESID 620 (R): H 8.405 8.405 7.687 0.718 RESID 621 (S): N 114.318 114.318 115.181 -0.863 RESID 621 (S): C 174.152 174.152 176.794 -2.642 RESID 621 (S): CA 61.594 61.594 62.200 -0.606 RESID 621 (S): CB 62.577 62.577 62.883 -0.306 RESID 621 (S): H 7.862 7.862 7.790 0.072 RESID 622 (I): N 123.691 123.691 122.575 1.116 RESID 622 (I): C 175.893 175.893 178.067 -2.174 RESID 622 (I): CA 65.332 65.332 65.268 0.064 RESID 622 (I): CB 37.774 37.774 38.194 -0.420 RESID 622 (I): H 8.331 8.331 7.606 0.725 RESID 623 (I): N 121.094 121.094 121.081 0.013 RESID 623 (I): C 174.404 174.404 178.452 -4.048 RESID 623 (I): CA 65.140 65.140 65.378 -0.238 RESID 623 (I): CB 37.267 37.267 37.678 -0.411 RESID 623 (I): H 8.351 8.351 7.589 0.762 RESID 624 (E): N 119.352 119.352 118.822 0.530 RESID 624 (E): C 176.485 176.485 179.217 -2.732 RESID 624 (E): CA 59.415 59.415 59.155 0.260 RESID 624 (E): CB 28.203 28.203 28.668 -0.465 RESID 624 (E): H 8.251 8.251 8.040 0.211 RESID 625 (T): N 116.447 116.447 114.539 1.908 RESID 625 (T): C 173.560 173.560 176.483 -2.923 RESID 625 (T): CA 66.507 66.507 65.678 0.829 RESID 625 (T): CB 68.259 68.259 68.419 -0.160 RESID 625 (T): H 8.202 8.202 7.685 0.517 RESID 626 (M): N 122.740 122.740 120.193 2.547 RESID 626 (M): C 175.444 175.444 178.245 -2.801 RESID 626 (M): CA 59.415 59.415 59.228 0.187 RESID 626 (M): CB 32.915 32.915 32.090 0.825 RESID 626 (M): H 8.495 8.495 7.878 0.617 RESID 627 (K): N 120.543 120.543 121.106 -0.563 RESID 627 (K): C 176.080 176.080 178.937 -2.857 RESID 627 (K): CA 59.971 59.971 59.465 0.506 RESID 627 (K): CB 31.955 31.955 31.998 -0.043 RESID 627 (K): H 8.580 8.580 7.891 0.689 RESID 628 (D): N 119.427 119.427 119.026 0.401 RESID 628 (D): C 175.236 175.236 178.805 -3.569 RESID 628 (D): CA 57.490 57.490 57.091 0.399 RESID 628 (D): CB 40.839 40.839 40.359 0.479 RESID 628 (D): H 7.762 7.762 7.921 -0.159 RESID 629 (Q): N 119.617 119.617 120.314 -0.697 RESID 629 (Q): CA 58.891 58.891 58.616 0.275 RESID 629 (Q): CB 27.688 27.688 28.482 -0.794 RESID 629 (Q): H 8.456 8.456 7.759 0.697 RESID 630 (Q): N 119.192 119.192 118.829 0.363 RESID 630 (Q): C 174.973 174.973 178.544 -3.571 RESID 630 (Q): CA 59.140 59.140 59.277 -0.137 RESID 630 (Q): CB 27.563 27.563 28.637 -1.074 RESID 630 (Q): H 8.548 8.548 7.925 0.623 RESID 631 (K): N 118.024 118.024 120.314 -2.290 RESID 631 (K): C 176.222 176.222 179.469 -3.247 RESID 631 (K): CA 59.409 59.409 58.763 0.646 RESID 631 (K): CB 31.684 31.684 32.029 -0.345 RESID 631 (K): H 7.722 7.722 7.710 0.012 RESID 632 (R): N 118.369 118.369 119.054 -0.685 RESID 632 (R): C 176.156 176.156 178.845 -2.689 RESID 632 (R): CA 59.409 59.409 58.715 0.694 RESID 632 (R): CB 29.624 29.624 29.754 -0.130 RESID 632 (R): H 7.773 7.773 8.050 -0.277 RESID 633 (E): N 119.542 119.542 120.477 -0.935 RESID 633 (E): C 175.883 175.883 179.209 -3.326 RESID 633 (E): CA 59.014 59.014 59.342 -0.327 RESID 633 (E): CB 28.284 28.284 29.659 -1.375 RESID 633 (E): H 8.391 8.391 7.637 0.754 RESID 634 (I): N 119.324 119.324 119.836 -0.512 RESID 634 (I): C 174.437 174.437 178.052 -3.615 RESID 634 (I): CA 63.516 63.516 64.900 -1.384 RESID 634 (I): CB 35.626 35.626 37.706 -2.080 RESID 634 (I): H 8.363 8.363 8.200 0.163 RESID 635 (K): N 119.273 119.273 119.433 -0.160 RESID 635 (K): C 176.397 176.397 178.907 -2.510 RESID 635 (K): CA 59.858 59.858 59.691 0.167 RESID 635 (K): CB 31.484 31.484 31.910 -0.426 RESID 635 (K): H 7.844 7.844 7.828 0.016 RESID 636 (Q): N 119.213 119.213 119.745 -0.532 RESID 636 (Q): C 175.532 175.532 178.573 -3.041 RESID 636 (Q): CA 58.878 58.878 58.939 -0.061 RESID 636 (Q): CB 27.688 27.688 28.261 -0.573 RESID 636 (Q): H 7.894 7.894 7.691 0.203 RESID 637 (L): N 121.234 121.234 120.306 0.928 RESID 637 (L): C 175.937 175.937 179.100 -3.163 RESID 637 (L): CA 58.486 58.486 57.599 0.887 RESID 637 (L): CB 41.412 41.412 42.048 -0.636 RESID 637 (L): H 8.093 8.093 7.536 0.557 RESID 638 (L): N 118.970 118.970 118.826 0.144 RESID 638 (L): C 176.912 176.912 178.982 -2.070 RESID 638 (L): CA 58.051 58.051 58.752 -0.701 RESID 638 (L): CB 40.846 40.846 41.526 -0.680 RESID 638 (L): H 8.795 8.795 7.626 1.169 RESID 639 (S): N 115.296 115.296 114.741 0.555 RESID 639 (S): C 174.130 174.130 176.855 -2.725 RESID 639 (S): CA 61.609 61.609 61.664 -0.055 RESID 639 (S): CB 62.457 62.457 62.814 -0.357 RESID 639 (S): H 8.145 8.145 7.956 0.189 RESID 640 (E): N 122.437 122.437 123.210 -0.773 RESID 640 (E): C 176.529 176.529 178.909 -2.380 RESID 640 (E): CA 59.157 59.157 59.032 0.125 RESID 640 (E): CB 28.003 28.003 29.633 -1.630 RESID 640 (E): H 8.123 8.123 7.532 0.591 RESID 641 (L): N 121.845 121.845 120.889 0.956 RESID 641 (L): C 175.718 175.718 178.648 -2.930 RESID 641 (L): CA 58.037 58.037 57.805 0.232 RESID 641 (L): CB 40.591 40.591 42.195 -1.604 RESID 641 (L): H 8.663 8.663 7.818 0.845 RESID 642 (D): N 120.749 120.749 119.750 0.999 RESID 642 (D): C 175.587 175.587 178.740 -3.153 RESID 642 (D): CA 57.772 57.772 58.172 -0.400 RESID 642 (D): CB 40.312 40.312 40.364 -0.052 RESID 642 (D): H 8.527 8.527 8.196 0.331 RESID 643 (E): N 119.649 119.649 119.425 0.224 RESID 643 (E): C 175.619 175.619 179.093 -3.474 RESID 643 (E): CA 58.956 58.956 59.272 -0.316 RESID 643 (E): CB 28.236 28.236 29.238 -1.002 RESID 643 (E): H 8.035 8.035 7.930 0.105 RESID 644 (E): N 118.804 118.804 119.178 -0.374 RESID 644 (E): C 176.102 176.102 179.088 -2.986 RESID 644 (E): CA 58.867 58.867 58.975 -0.108 RESID 644 (E): CB 27.909 27.909 29.692 -1.783 RESID 644 (E): H 8.024 8.024 7.765 0.259 RESID 645 (K): N 118.824 118.824 119.810 -0.986 RESID 645 (K): C 176.848 176.848 178.965 -2.117 RESID 645 (K): CA 60.234 60.234 59.620 0.614 RESID 645 (K): CB 31.593 31.593 32.414 -0.821 RESID 645 (K): H 7.889 7.889 8.014 -0.125 RESID 646 (K): N 119.745 119.745 119.889 -0.144 RESID 646 (K): C 176.933 176.933 179.112 -2.179 RESID 646 (K): CA 60.264 60.264 58.808 1.456 RESID 646 (K): CB 31.437 31.437 32.033 -0.596 RESID 646 (K): H 8.042 8.042 7.972 0.070 RESID 647 (I): N 119.713 119.713 119.268 0.445 RESID 647 (I): C 175.433 175.433 178.232 -2.799 RESID 647 (I): CA 64.886 64.886 64.942 -0.056 RESID 647 (I): CB 37.714 37.714 37.705 0.009 RESID 647 (I): H 8.038 8.038 7.610 0.428 RESID 648 (R): N 120.784 120.784 120.203 0.581 RESID 648 (R): C 174.721 174.721 178.688 -3.967 RESID 648 (R): CA 60.218 60.218 59.165 1.053 RESID 648 (R): H 8.121 8.121 7.684 0.437 RESID 649 (L): N 121.582 121.582 119.778 1.804 RESID 649 (L): C 176.573 176.573 178.970 -2.397 RESID 649 (L): CA 58.047 58.047 57.937 0.110 RESID 649 (L): CB 40.730 40.730 41.864 -1.134 RESID 649 (L): H 8.613 8.613 8.105 0.508 RESID 650 (R): N 119.686 119.686 118.093 1.593 RESID 650 (R): C 175.992 175.992 178.921 -2.929 RESID 650 (R): CA 59.145 59.145 59.163 -0.018 RESID 650 (R): CB 28.829 28.829 29.838 -1.009 RESID 650 (R): H 7.644 7.644 7.720 -0.076 RESID 651 (L): N 121.140 121.140 122.118 -0.978 RESID 651 (L): C 175.433 175.433 178.720 -3.287 RESID 651 (L): CA 57.772 57.772 58.090 -0.318 RESID 651 (L): CB 41.644 41.644 41.937 -0.293 RESID 651 (L): H 8.175 8.175 7.778 0.397 RESID 652 (Q): N 118.409 118.409 118.442 -0.033 RESID 652 (Q): C 175.160 175.160 178.707 -3.547 RESID 652 (Q): CA 59.020 59.020 59.068 -0.048 RESID 652 (Q): CB 28.517 28.517 28.641 -0.124 RESID 652 (Q): H 8.686 8.686 7.635 1.051 RESID 653 (M): N 118.707 118.707 117.725 0.982 RESID 653 (M): C 175.247 175.247 178.533 -3.286 RESID 653 (M): CA 60.242 60.242 57.508 2.734 RESID 653 (M): CB 31.589 31.589 31.802 -0.213 RESID 653 (M): H 7.883 7.883 7.717 0.166 RESID 654 (E): N 119.578 119.578 120.642 -1.064 RESID 654 (E): C 176.277 176.277 179.090 -2.813 RESID 654 (E): CA 59.145 59.145 59.511 -0.366 RESID 654 (E): CB 28.818 28.818 29.696 -0.878 RESID 654 (E): H 8.080 8.080 7.752 0.328 RESID 655 (V): N 119.714 119.714 119.480 0.234 RESID 655 (V): C 174.218 174.218 177.942 -3.724 RESID 655 (V): CA 67.083 67.083 66.754 0.329 RESID 655 (V): CB 30.702 30.702 31.598 -0.896 RESID 655 (V): H 8.620 8.620 7.735 0.885 RESID 656 (N): N 119.340 119.340 118.781 0.559 RESID 656 (N): CA 56.151 56.151 56.646 -0.495 RESID 656 (N): CB 37.274 37.274 38.389 -1.115 RESID 656 (N): H 8.353 8.353 8.200 0.153 RESID 657 (D): N 121.097 121.097 120.872 0.225 RESID 657 (D): C 176.091 176.091 178.460 -2.369 RESID 657 (D): CA 57.510 57.510 57.717 -0.207 RESID 657 (D): CB 39.460 39.460 40.855 -1.395 RESID 657 (D): H 8.103 8.103 7.890 0.213 RESID 658 (I): N 122.946 122.946 120.250 2.696 RESID 658 (I): C 174.218 174.218 177.121 -2.903 RESID 658 (I): CA 65.171 65.171 64.041 1.129 RESID 658 (I): CB 37.547 37.547 38.093 -0.546 RESID 658 (I): H 8.099 8.099 7.708 0.391 RESID 659 (K): N 118.621 118.621 120.678 -2.057 RESID 659 (K): C 176.255 176.255 178.580 -2.325 RESID 659 (K): CA 60.204 60.204 59.830 0.374 RESID 659 (K): CB 31.486 31.486 32.257 -0.771 RESID 659 (K): H 8.428 8.428 8.109 0.319 RESID 660 (K): N 117.734 117.734 119.438 -1.704 RESID 660 (K): C 175.806 175.806 178.783 -2.977 RESID 660 (K): CA 58.869 58.869 58.790 0.079 RESID 660 (K): CB 31.618 31.618 32.063 -0.445 RESID 660 (K): H 7.809 7.809 7.823 -0.014 RESID 661 (A): N 122.152 122.152 121.432 0.720 RESID 661 (A): C 176.744 176.744 179.570 -2.826 RESID 661 (A): CA 54.060 54.060 54.826 -0.766 RESID 661 (A): CB 17.727 17.727 18.262 -0.535 RESID 661 (A): H 7.758 7.758 7.504 0.254 RESID 662 (L): N 117.559 117.559 119.277 -1.718 RESID 662 (L): C 174.864 174.864 178.827 -3.963 RESID 662 (L): CA 56.138 56.138 57.707 -1.569 RESID 662 (L): CB 41.646 41.646 42.215 -0.569 RESID 662 (L): H 7.898 7.898 8.005 -0.107 RESID 663 (Q): N 117.521 117.521 117.897 -0.376 RESID 663 (Q): C 173.002 173.002 177.509 -4.507 RESID 663 (Q): CA 56.399 56.399 57.986 -1.587 RESID 663 (Q): CB 28.458 28.458 28.960 -0.502 RESID 663 (Q): H 7.711 7.711 7.918 -0.207 RESID 664 (S): N 115.466 115.466 114.809 0.657 RESID 664 (S): C 170.285 170.285 174.578 -4.293 RESID 664 (S): CA 58.598 58.598 59.988 -1.390 RESID 664 (S): CB 63.777 63.777 63.656 0.121 RESID 664 (S): H 7.891 7.891 7.733 0.158 N HA C CA CB H RESID 594 (E): -4.056 ----- -3.824 -1.446 -0.269 -0.344 RESID 595 (G): -2.484 ----- -3.944 -0.052 ----- -0.248 RESID 596 (K): -0.884 ----- -2.926 0.196 -1.898 0.437 RESID 597 (P): ----- ----- -2.430 0.152 -0.365 ----- RESID 598 (K): 1.346 ----- -2.068 0.047 -2.345 0.197 RESID 599 (M): -0.934 ----- -2.657 -0.591 -0.795 -0.545 RESID 600 (E): 1.802 ----- -3.522 -2.788 -0.808 -0.230 RESID 601 (P): ----- ----- -1.976 0.245 -0.059 ----- RESID 602 (A): -3.548 ----- -1.406 1.440 0.268 -0.150 RESID 603 (A): -2.204 ----- -2.760 2.054 -1.909 0.640 RESID 604 (S): -1.515 ----- -4.635 -2.361 0.362 -0.518 RESID 605 (S): 2.254 ----- -4.389 -0.958 0.404 0.112 RESID 606 (Q): 1.714 ----- -3.822 -0.433 -0.260 -0.081 RESID 607 (A): 0.454 ----- -2.665 -0.650 -0.557 0.282 RESID 608 (A): 0.764 ----- -2.329 -0.348 -0.135 0.465 RESID 609 (V): -0.367 ----- -3.655 -1.021 -0.392 0.506 RESID 610 (E): 0.465 ----- -2.427 -0.870 -0.805 0.282 RESID 611 (E): -0.766 ----- -3.050 -0.237 -1.234 0.587 RESID 612 (L): 0.926 ----- -3.617 0.333 0.045 0.087 RESID 613 (R): -0.334 ----- -1.998 -0.067 -0.866 0.851 RESID 614 (T): 1.762 ----- -3.547 -0.159 -0.133 0.182 RESID 615 (Q): -0.229 ----- -2.381 0.178 -0.433 0.549 RESID 616 (V): -0.662 ----- -4.156 0.689 -0.647 0.457 RESID 617 (R): 1.119 ----- -2.374 0.372 -0.652 -0.104 RESID 618 (E): -0.005 ----- -3.087 -0.270 -1.087 0.393 RESID 619 (L): -1.438 ----- -3.224 -1.171 -0.952 0.070 RESID 620 (R): -0.370 ----- -3.430 0.060 -1.082 0.718 RESID 621 (S): -0.863 ----- -2.642 -0.606 -0.306 0.072 RESID 622 (I): 1.116 ----- -2.174 0.064 -0.420 0.725 RESID 623 (I): 0.013 ----- -4.048 -0.238 -0.411 0.762 RESID 624 (E): 0.530 ----- -2.732 0.260 -0.465 0.211 RESID 625 (T): 1.908 ----- -2.923 0.829 -0.160 0.517 RESID 626 (M): 2.547 ----- -2.801 0.187 0.825 0.617 RESID 627 (K): -0.563 ----- -2.857 0.506 -0.043 0.689 RESID 628 (D): 0.401 ----- -3.569 0.399 0.479 -0.159 RESID 629 (Q): -0.697 ----- ----- 0.275 -0.794 0.697 RESID 630 (Q): 0.363 ----- -3.571 -0.137 -1.074 0.623 RESID 631 (K): -2.290 ----- -3.247 0.646 -0.345 0.012 RESID 632 (R): -0.685 ----- -2.689 0.694 -0.130 -0.277 RESID 633 (E): -0.935 ----- -3.326 -0.327 -1.375 0.754 RESID 634 (I): -0.512 ----- -3.615 -1.384 -2.080 0.163 RESID 635 (K): -0.160 ----- -2.510 0.167 -0.426 0.016 RESID 636 (Q): -0.532 ----- -3.041 -0.061 -0.573 0.203 RESID 637 (L): 0.928 ----- -3.163 0.887 -0.636 0.557 RESID 638 (L): 0.144 ----- -2.070 -0.701 -0.680 1.169 RESID 639 (S): 0.555 ----- -2.725 -0.055 -0.357 0.189 RESID 640 (E): -0.773 ----- -2.380 0.125 -1.630 0.591 RESID 641 (L): 0.956 ----- -2.930 0.232 -1.604 0.845 RESID 642 (D): 0.999 ----- -3.153 -0.400 -0.052 0.331 RESID 643 (E): 0.224 ----- -3.474 -0.316 -1.002 0.105 RESID 644 (E): -0.374 ----- -2.986 -0.108 -1.783 0.259 RESID 645 (K): -0.986 ----- -2.117 0.614 -0.821 -0.125 RESID 646 (K): -0.144 ----- -2.179 1.456 -0.596 0.070 RESID 647 (I): 0.445 ----- -2.799 -0.056 0.009 0.428 RESID 648 (R): 0.581 ----- -3.967 1.053 ----- 0.437 RESID 649 (L): 1.804 ----- -2.397 0.110 -1.134 0.508 RESID 650 (R): 1.593 ----- -2.929 -0.018 -1.009 -0.076 RESID 651 (L): -0.978 ----- -3.287 -0.318 -0.293 0.397 RESID 652 (Q): -0.033 ----- -3.547 -0.048 -0.124 1.051 RESID 653 (M): 0.982 ----- -3.286 2.734 -0.213 0.166 RESID 654 (E): -1.064 ----- -2.813 -0.366 -0.878 0.328 RESID 655 (V): 0.234 ----- -3.724 0.329 -0.896 0.885 RESID 656 (N): 0.559 ----- ----- -0.495 -1.115 0.153 RESID 657 (D): 0.225 ----- -2.369 -0.207 -1.395 0.213 RESID 658 (I): 2.696 ----- -2.903 1.129 -0.546 0.391 RESID 659 (K): -2.057 ----- -2.325 0.374 -0.771 0.319 RESID 660 (K): -1.704 ----- -2.977 0.079 -0.445 -0.014 RESID 661 (A): 0.720 ----- -2.826 -0.766 -0.535 0.254 RESID 662 (L): -1.718 ----- -3.963 -1.569 -0.569 -0.107 RESID 663 (Q): -0.376 ----- -4.507 -1.587 -0.502 -0.207 RESID 664 (S): 0.657 ----- -4.293 -1.390 0.121 0.158 DATA CS_STAT_INFO N RMS: 1.314 ppm Count: 70 Average Difference: 0.042 +/- 1.323 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.114 ppm Count: 70 Average Difference: 3.039 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 72 Average Difference: 0.075 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 70 Average Difference: 0.649 +/- 0.639 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 70 Average Difference: -0.282 +/- 0.363 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 122.250 0.535 RESID 593 (M): C 172.571 172.571 174.746 -2.175 RESID 593 (M): CA 55.315 55.315 55.445 -0.130 RESID 593 (M): CB 32.362 32.362 35.126 -2.764 RESID 593 (M): H 8.561 8.561 8.193 0.368 RESID 594 (E): N 122.917 122.917 126.826 -3.909 RESID 594 (E): C 173.462 173.462 177.289 -3.827 RESID 594 (E): CA 56.350 56.350 57.869 -1.519 RESID 594 (E): CB 29.674 29.674 29.838 -0.164 RESID 594 (E): H 8.539 8.539 8.798 -0.259 RESID 595 (G): N 109.978 109.978 111.879 -1.901 RESID 595 (G): C 170.285 170.285 174.226 -3.941 RESID 595 (G): CA 44.822 44.822 44.903 -0.081 RESID 595 (G): H 8.387 8.387 8.605 -0.218 RESID 596 (K): N 121.849 121.849 122.524 -0.675 RESID 596 (K): C 171.403 171.403 174.563 -3.160 RESID 596 (K): CA 53.942 53.942 53.718 0.224 RESID 596 (K): CB 31.959 31.959 33.669 -1.710 RESID 596 (K): H 8.137 8.137 7.685 0.452 RESID 597 (P): C 173.560 173.560 175.912 -2.352 RESID 597 (P): CA 62.855 62.855 62.857 -0.002 RESID 597 (P): CB 32.387 32.387 32.343 0.044 RESID 598 (K): N 121.659 121.659 120.444 1.215 RESID 598 (K): C 173.209 173.209 175.347 -2.138 RESID 598 (K): CA 56.286 56.286 56.351 -0.065 RESID 598 (K): CB 32.387 32.387 34.430 -2.043 RESID 598 (K): H 8.382 8.382 8.191 0.191 RESID 599 (M): N 121.884 121.884 123.523 -1.639 RESID 599 (M): C 172.476 172.476 175.294 -2.818 RESID 599 (M): CA 55.038 55.038 55.254 -0.216 RESID 599 (M): CB 32.708 32.708 33.184 -0.476 RESID 599 (M): H 8.321 8.321 8.835 -0.514 RESID 600 (E): N 124.028 124.028 123.169 0.859 RESID 600 (E): C 171.293 171.293 174.927 -3.634 RESID 600 (E): CA 53.952 53.952 56.464 -2.511 RESID 600 (E): CB 28.933 28.933 30.364 -1.431 RESID 600 (E): H 8.456 8.456 8.773 -0.317 RESID 601 (P): C 173.683 173.683 176.019 -2.336 RESID 601 (P): CA 63.104 63.104 62.926 0.178 RESID 601 (P): CB 31.571 31.571 31.977 -0.406 RESID 602 (A): N 123.810 123.810 125.998 -2.188 RESID 602 (A): C 174.973 174.973 176.619 -1.646 RESID 602 (A): CA 52.579 52.579 50.935 1.644 RESID 602 (A): CB 18.396 18.396 18.141 0.255 RESID 602 (A): H 8.446 8.446 8.462 -0.016 RESID 603 (A): N 123.060 123.060 123.777 -0.717 RESID 603 (A): C 174.957 174.957 178.058 -3.101 RESID 603 (A): CA 52.831 52.831 50.715 2.115 RESID 603 (A): CB 18.511 18.511 20.215 -1.704 RESID 603 (A): H 8.331 8.331 7.683 0.648 RESID 604 (S): N 113.944 113.944 115.998 -2.054 RESID 604 (S): C 172.290 172.290 176.863 -4.573 RESID 604 (S): CA 58.565 58.565 60.832 -2.267 RESID 604 (S): CB 63.553 63.553 63.146 0.407 RESID 604 (S): H 8.191 8.191 8.705 -0.514 RESID 605 (S): N 118.421 118.421 116.331 2.090 RESID 605 (S): C 172.251 172.251 176.650 -4.399 RESID 605 (S): CA 59.674 59.674 60.605 -0.931 RESID 605 (S): CB 63.467 63.467 63.060 0.407 RESID 605 (S): H 8.442 8.442 8.272 0.170 RESID 606 (Q): N 121.762 121.762 119.918 1.844 RESID 606 (Q): C 174.393 174.393 177.752 -3.359 RESID 606 (Q): CA 57.781 57.781 57.873 -0.092 RESID 606 (Q): CB 27.901 27.901 28.128 -0.228 RESID 606 (Q): H 8.361 8.361 8.397 -0.036 RESID 607 (A): N 122.525 122.525 121.601 0.924 RESID 607 (A): C 176.737 176.737 179.287 -2.550 RESID 607 (A): CA 54.398 54.398 54.835 -0.437 RESID 607 (A): CB 17.591 17.591 18.110 -0.519 RESID 607 (A): H 8.189 8.189 7.563 0.626 RESID 608 (A): N 121.011 121.011 120.646 0.365 RESID 608 (A): C 177.306 177.306 179.613 -2.307 RESID 608 (A): CA 54.499 54.499 54.980 -0.480 RESID 608 (A): CB 18.152 18.152 18.311 -0.159 RESID 608 (A): H 8.054 8.054 7.486 0.568 RESID 609 (V): N 117.809 117.809 117.422 0.387 RESID 609 (V): C 174.481 174.481 178.140 -3.659 RESID 609 (V): CA 66.272 66.272 65.656 0.616 RESID 609 (V): CB 30.991 30.991 30.700 0.291 RESID 609 (V): H 7.884 7.884 7.389 0.495 RESID 610 (E): N 119.578 119.578 119.930 -0.352 RESID 610 (E): C 176.189 176.189 178.649 -2.460 RESID 610 (E): CA 58.981 58.981 59.995 -1.014 RESID 610 (E): CB 28.249 28.249 29.060 -0.811 RESID 610 (E): H 8.050 8.050 7.596 0.454 RESID 611 (E): N 119.896 119.896 120.515 -0.619 RESID 611 (E): C 176.102 176.102 179.120 -3.018 RESID 611 (E): CA 59.065 59.065 59.399 -0.334 RESID 611 (E): CB 28.407 28.407 29.729 -1.321 RESID 611 (E): H 8.084 8.084 7.518 0.566 RESID 612 (L): N 120.255 120.255 119.424 0.831 RESID 612 (L): C 175.499 175.499 179.012 -3.513 RESID 612 (L): CA 57.766 57.766 57.519 0.247 RESID 612 (L): CB 41.673 41.673 41.620 0.053 RESID 612 (L): H 7.890 7.890 7.631 0.259 RESID 613 (R): N 119.566 119.566 119.825 -0.259 RESID 613 (R): C 176.375 176.375 178.365 -1.990 RESID 613 (R): CA 60.238 60.238 60.311 -0.073 RESID 613 (R): CB 29.383 29.383 30.222 -0.839 RESID 613 (R): H 8.664 8.664 7.802 0.862 RESID 614 (T): N 116.563 116.563 114.518 2.045 RESID 614 (T): C 173.276 173.276 176.776 -3.500 RESID 614 (T): CA 66.523 66.523 66.584 -0.061 RESID 614 (T): CB 68.157 68.157 68.164 -0.007 RESID 614 (T): H 8.094 8.094 7.781 0.313 RESID 615 (Q): N 121.133 121.133 121.354 -0.221 RESID 615 (Q): C 176.025 176.025 178.349 -2.324 RESID 615 (Q): CA 59.149 59.149 59.069 0.080 RESID 615 (Q): CB 28.249 28.249 28.650 -0.401 RESID 615 (Q): H 8.130 8.130 7.607 0.523 RESID 616 (V): N 119.974 119.974 119.982 -0.008 RESID 616 (V): C 174.130 174.130 178.295 -4.165 RESID 616 (V): CA 67.172 67.172 65.990 1.182 RESID 616 (V): CB 30.864 30.864 31.259 -0.395 RESID 616 (V): H 8.663 8.663 8.162 0.501 RESID 617 (R): N 120.178 120.178 119.258 0.920 RESID 617 (R): C 176.463 176.463 178.829 -2.366 RESID 617 (R): CA 59.903 59.903 59.915 -0.012 RESID 617 (R): CB 29.226 29.226 29.993 -0.767 RESID 617 (R): H 7.942 7.942 7.782 0.160 RESID 618 (E): N 120.055 120.055 120.127 -0.072 RESID 618 (E): C 176.091 176.091 179.099 -3.008 RESID 618 (E): CA 59.107 59.107 59.417 -0.310 RESID 618 (E): CB 28.470 28.470 29.662 -1.192 RESID 618 (E): H 8.206 8.206 7.838 0.368 RESID 619 (L): N 119.596 119.596 121.259 -1.663 RESID 619 (L): C 175.412 175.412 178.668 -3.256 RESID 619 (L): CA 57.792 57.792 58.524 -0.732 RESID 619 (L): CB 41.028 41.028 42.053 -1.025 RESID 619 (L): H 8.339 8.339 8.254 0.085 RESID 620 (R): N 118.253 118.253 118.739 -0.486 RESID 620 (R): C 175.160 175.160 178.714 -3.554 RESID 620 (R): CA 59.949 59.949 59.793 0.156 RESID 620 (R): CB 29.042 29.042 30.060 -1.018 RESID 620 (R): H 8.405 8.405 7.761 0.644 RESID 621 (S): N 114.318 114.318 115.437 -1.119 RESID 621 (S): C 174.152 174.152 176.709 -2.557 RESID 621 (S): CA 61.594 61.594 62.105 -0.511 RESID 621 (S): CB 62.577 62.577 62.782 -0.205 RESID 621 (S): H 7.862 7.862 7.766 0.096 RESID 622 (I): N 123.691 123.691 122.957 0.734 RESID 622 (I): C 175.893 175.893 178.238 -2.345 RESID 622 (I): CA 65.332 65.332 65.506 -0.174 RESID 622 (I): CB 37.774 37.774 38.166 -0.392 RESID 622 (I): H 8.331 8.331 7.703 0.628 RESID 623 (I): N 121.094 121.094 120.571 0.523 RESID 623 (I): C 174.404 174.404 178.243 -3.839 RESID 623 (I): CA 65.140 65.140 65.631 -0.491 RESID 623 (I): CB 37.267 37.267 37.561 -0.294 RESID 623 (I): H 8.351 8.351 7.733 0.618 RESID 624 (E): N 119.352 119.352 119.354 -0.002 RESID 624 (E): C 176.485 176.485 179.259 -2.774 RESID 624 (E): CA 59.415 59.415 59.739 -0.324 RESID 624 (E): CB 28.203 28.203 29.081 -0.878 RESID 624 (E): H 8.251 8.251 8.170 0.081 RESID 625 (T): N 116.447 116.447 112.823 3.624 RESID 625 (T): C 173.560 173.560 176.616 -3.056 RESID 625 (T): CA 66.507 66.507 65.866 0.641 RESID 625 (T): CB 68.259 68.259 68.439 -0.180 RESID 625 (T): H 8.202 8.202 7.840 0.362 RESID 626 (M): N 122.740 122.740 120.933 1.807 RESID 626 (M): C 175.444 175.444 178.384 -2.940 RESID 626 (M): CA 59.415 59.415 59.325 0.090 RESID 626 (M): CB 32.915 32.915 32.250 0.665 RESID 626 (M): H 8.495 8.495 7.964 0.531 RESID 627 (K): N 120.543 120.543 120.798 -0.255 RESID 627 (K): C 176.080 176.080 178.967 -2.887 RESID 627 (K): CA 59.971 59.971 59.654 0.317 RESID 627 (K): CB 31.955 31.955 32.087 -0.132 RESID 627 (K): H 8.580 8.580 8.296 0.284 RESID 628 (D): N 119.427 119.427 119.741 -0.314 RESID 628 (D): C 175.236 175.236 178.798 -3.562 RESID 628 (D): CA 57.490 57.490 57.399 0.091 RESID 628 (D): CB 40.839 40.839 40.330 0.509 RESID 628 (D): H 7.762 7.762 7.823 -0.061 RESID 629 (Q): N 119.617 119.617 119.490 0.127 RESID 629 (Q): CA 58.891 58.891 58.528 0.363 RESID 629 (Q): CB 27.688 27.688 28.499 -0.811 RESID 629 (Q): H 8.456 8.456 7.968 0.488 RESID 630 (Q): N 119.192 119.192 119.198 -0.006 RESID 630 (Q): C 174.973 174.973 178.500 -3.527 RESID 630 (Q): CA 59.140 59.140 59.301 -0.161 RESID 630 (Q): CB 27.563 27.563 28.689 -1.125 RESID 630 (Q): H 8.548 8.548 7.916 0.632 RESID 631 (K): N 118.024 118.024 120.334 -2.310 RESID 631 (K): C 176.222 176.222 179.407 -3.185 RESID 631 (K): CA 59.409 59.409 58.549 0.860 RESID 631 (K): CB 31.684 31.684 32.027 -0.343 RESID 631 (K): H 7.722 7.722 8.149 -0.427 RESID 632 (R): N 118.369 118.369 119.649 -1.280 RESID 632 (R): C 176.156 176.156 178.638 -2.482 RESID 632 (R): CA 59.409 59.409 58.781 0.628 RESID 632 (R): CB 29.624 29.624 29.927 -0.303 RESID 632 (R): H 7.773 7.773 8.230 -0.457 RESID 633 (E): N 119.542 119.542 119.933 -0.391 RESID 633 (E): C 175.883 175.883 179.345 -3.462 RESID 633 (E): CA 59.014 59.014 59.575 -0.562 RESID 633 (E): CB 28.284 28.284 29.627 -1.343 RESID 633 (E): H 8.391 8.391 7.629 0.762 RESID 634 (I): N 119.324 119.324 120.322 -0.998 RESID 634 (I): C 174.437 174.437 177.916 -3.479 RESID 634 (I): CA 63.516 63.516 65.283 -1.767 RESID 634 (I): CB 35.626 35.626 37.847 -2.221 RESID 634 (I): H 8.363 8.363 8.159 0.204 RESID 635 (K): N 119.273 119.273 119.436 -0.163 RESID 635 (K): C 176.397 176.397 178.998 -2.601 RESID 635 (K): CA 59.858 59.858 59.722 0.136 RESID 635 (K): CB 31.484 31.484 31.948 -0.464 RESID 635 (K): H 7.844 7.844 8.097 -0.253 RESID 636 (Q): N 119.213 119.213 119.495 -0.282 RESID 636 (Q): C 175.532 175.532 178.409 -2.877 RESID 636 (Q): CA 58.878 58.878 58.963 -0.085 RESID 636 (Q): CB 27.688 27.688 28.328 -0.640 RESID 636 (Q): H 7.894 7.894 7.903 -0.009 RESID 637 (L): N 121.234 121.234 120.587 0.647 RESID 637 (L): C 175.937 175.937 179.218 -3.281 RESID 637 (L): CA 58.486 58.486 57.778 0.708 RESID 637 (L): CB 41.412 41.412 41.977 -0.565 RESID 637 (L): H 8.093 8.093 7.636 0.457 RESID 638 (L): N 118.970 118.970 118.498 0.472 RESID 638 (L): C 176.912 176.912 179.073 -2.161 RESID 638 (L): CA 58.051 58.051 58.672 -0.621 RESID 638 (L): CB 40.846 40.846 41.569 -0.723 RESID 638 (L): H 8.795 8.795 7.709 1.086 RESID 639 (S): N 115.296 115.296 114.671 0.625 RESID 639 (S): C 174.130 174.130 176.788 -2.658 RESID 639 (S): CA 61.609 61.609 61.729 -0.120 RESID 639 (S): CB 62.457 62.457 62.785 -0.328 RESID 639 (S): H 8.145 8.145 7.877 0.268 RESID 640 (E): N 122.437 122.437 123.215 -0.778 RESID 640 (E): C 176.529 176.529 178.897 -2.368 RESID 640 (E): CA 59.157 59.157 59.100 0.057 RESID 640 (E): CB 28.003 28.003 29.629 -1.626 RESID 640 (E): H 8.123 8.123 7.755 0.368 RESID 641 (L): N 121.845 121.845 120.340 1.505 RESID 641 (L): C 175.718 175.718 178.831 -3.113 RESID 641 (L): CA 58.037 58.037 57.703 0.334 RESID 641 (L): CB 40.591 40.591 42.125 -1.534 RESID 641 (L): H 8.663 8.663 7.921 0.742 RESID 642 (D): N 120.749 120.749 119.778 0.971 RESID 642 (D): C 175.587 175.587 178.799 -3.212 RESID 642 (D): CA 57.772 57.772 57.989 -0.217 RESID 642 (D): CB 40.312 40.312 40.322 -0.010 RESID 642 (D): H 8.527 8.527 8.273 0.254 RESID 643 (E): N 119.649 119.649 119.219 0.430 RESID 643 (E): C 175.619 175.619 178.985 -3.366 RESID 643 (E): CA 58.956 58.956 59.489 -0.533 RESID 643 (E): CB 28.236 28.236 29.647 -1.411 RESID 643 (E): H 8.035 8.035 7.938 0.097 RESID 644 (E): N 118.804 118.804 119.338 -0.534 RESID 644 (E): C 176.102 176.102 179.019 -2.917 RESID 644 (E): CA 58.867 58.867 59.172 -0.305 RESID 644 (E): CB 27.909 27.909 29.655 -1.746 RESID 644 (E): H 8.024 8.024 7.811 0.213 RESID 645 (K): N 118.824 118.824 119.420 -0.596 RESID 645 (K): C 176.848 176.848 178.999 -2.151 RESID 645 (K): CA 60.234 60.234 59.455 0.779 RESID 645 (K): CB 31.593 31.593 32.298 -0.705 RESID 645 (K): H 7.889 7.889 8.031 -0.142 RESID 646 (K): N 119.745 119.745 119.922 -0.177 RESID 646 (K): C 176.933 176.933 179.079 -2.146 RESID 646 (K): CA 60.264 60.264 58.842 1.422 RESID 646 (K): CB 31.437 31.437 32.088 -0.651 RESID 646 (K): H 8.042 8.042 7.638 0.404 RESID 647 (I): N 119.713 119.713 119.759 -0.046 RESID 647 (I): C 175.433 175.433 178.133 -2.700 RESID 647 (I): CA 64.886 64.886 64.968 -0.082 RESID 647 (I): CB 37.714 37.714 37.649 0.065 RESID 647 (I): H 8.038 8.038 7.647 0.391 RESID 648 (R): N 120.784 120.784 120.022 0.762 RESID 648 (R): C 174.721 174.721 178.733 -4.012 RESID 648 (R): CA 60.218 60.218 59.319 0.899 RESID 648 (R): H 8.121 8.121 7.981 0.140 RESID 649 (L): N 121.582 121.582 119.942 1.640 RESID 649 (L): C 176.573 176.573 179.028 -2.455 RESID 649 (L): CA 58.047 58.047 58.146 -0.099 RESID 649 (L): CB 40.730 40.730 41.860 -1.130 RESID 649 (L): H 8.613 8.613 8.035 0.578 RESID 650 (R): N 119.686 119.686 118.045 1.641 RESID 650 (R): C 175.992 175.992 178.999 -3.007 RESID 650 (R): CA 59.145 59.145 59.270 -0.126 RESID 650 (R): CB 28.829 28.829 29.854 -1.025 RESID 650 (R): H 7.644 7.644 7.613 0.031 RESID 651 (L): N 121.140 121.140 121.835 -0.695 RESID 651 (L): C 175.433 175.433 178.914 -3.481 RESID 651 (L): CA 57.772 57.772 58.327 -0.555 RESID 651 (L): CB 41.644 41.644 42.025 -0.381 RESID 651 (L): H 8.175 8.175 7.842 0.333 RESID 652 (Q): N 118.409 118.409 118.513 -0.104 RESID 652 (Q): C 175.160 175.160 178.691 -3.531 RESID 652 (Q): CA 59.020 59.020 59.008 0.012 RESID 652 (Q): CB 28.517 28.517 28.646 -0.129 RESID 652 (Q): H 8.686 8.686 7.842 0.844 RESID 653 (M): N 118.707 118.707 117.402 1.305 RESID 653 (M): C 175.247 175.247 178.578 -3.331 RESID 653 (M): CA 60.242 60.242 56.826 3.416 RESID 653 (M): CB 31.589 31.589 31.552 0.037 RESID 653 (M): H 7.883 7.883 7.615 0.268 RESID 654 (E): N 119.578 119.578 121.022 -1.444 RESID 654 (E): C 176.277 176.277 179.017 -2.740 RESID 654 (E): CA 59.145 59.145 59.665 -0.520 RESID 654 (E): CB 28.818 28.818 29.740 -0.922 RESID 654 (E): H 8.080 8.080 7.706 0.374 RESID 655 (V): N 119.714 119.714 119.367 0.347 RESID 655 (V): C 174.218 174.218 177.977 -3.759 RESID 655 (V): CA 67.083 67.083 66.817 0.266 RESID 655 (V): CB 30.702 30.702 31.663 -0.961 RESID 655 (V): H 8.620 8.620 7.771 0.849 RESID 656 (N): N 119.340 119.340 118.169 1.171 RESID 656 (N): CA 56.151 56.151 56.892 -0.741 RESID 656 (N): CB 37.274 37.274 38.381 -1.107 RESID 656 (N): H 8.353 8.353 7.935 0.418 RESID 657 (D): N 121.097 121.097 120.827 0.270 RESID 657 (D): C 176.091 176.091 178.356 -2.265 RESID 657 (D): CA 57.510 57.510 57.429 0.081 RESID 657 (D): CB 39.460 39.460 41.079 -1.619 RESID 657 (D): H 8.103 8.103 7.817 0.286 RESID 658 (I): N 122.946 122.946 120.306 2.640 RESID 658 (I): C 174.218 174.218 177.028 -2.810 RESID 658 (I): CA 65.171 65.171 64.149 1.022 RESID 658 (I): CB 37.547 37.547 38.139 -0.592 RESID 658 (I): H 8.099 8.099 7.751 0.348 RESID 659 (K): N 118.621 118.621 120.488 -1.867 RESID 659 (K): C 176.255 176.255 178.506 -2.251 RESID 659 (K): CA 60.204 60.204 59.704 0.500 RESID 659 (K): CB 31.486 31.486 32.207 -0.721 RESID 659 (K): H 8.428 8.428 7.904 0.524 RESID 660 (K): N 117.734 117.734 119.167 -1.433 RESID 660 (K): C 175.806 175.806 178.839 -3.033 RESID 660 (K): CA 58.869 58.869 59.031 -0.162 RESID 660 (K): CB 31.618 31.618 32.155 -0.537 RESID 660 (K): H 7.809 7.809 7.596 0.213 RESID 661 (A): N 122.152 122.152 120.855 1.297 RESID 661 (A): C 176.744 176.744 179.724 -2.980 RESID 661 (A): CA 54.060 54.060 54.758 -0.698 RESID 661 (A): CB 17.727 17.727 18.397 -0.670 RESID 661 (A): H 7.758 7.758 7.418 0.340 RESID 662 (L): N 117.559 117.559 117.613 -0.054 RESID 662 (L): C 174.864 174.864 178.240 -3.376 RESID 662 (L): CA 56.138 56.138 57.344 -1.206 RESID 662 (L): CB 41.646 41.646 42.205 -0.559 RESID 662 (L): H 7.898 7.898 8.001 -0.103 RESID 663 (Q): N 117.521 117.521 118.087 -0.566 RESID 663 (Q): C 173.002 173.002 176.962 -3.960 RESID 663 (Q): CA 56.399 56.399 57.795 -1.396 RESID 663 (Q): CB 28.458 28.458 28.907 -0.449 RESID 663 (Q): H 7.711 7.711 7.696 0.015 RESID 664 (S): N 115.466 115.466 114.288 1.178 RESID 664 (S): C 170.285 170.285 174.115 -3.830 RESID 664 (S): CA 58.598 58.598 59.791 -1.193 RESID 664 (S): CB 63.777 63.777 63.780 -0.003 RESID 664 (S): H 7.891 7.891 7.622 0.269 N HA C CA CB H RESID 594 (E): -3.909 ----- -3.827 -1.519 -0.164 -0.259 RESID 595 (G): -1.901 ----- -3.941 -0.081 ----- -0.218 RESID 596 (K): -0.675 ----- -3.160 0.224 -1.710 0.452 RESID 597 (P): ----- ----- -2.352 -0.002 0.044 ----- RESID 598 (K): 1.215 ----- -2.138 -0.065 -2.043 0.191 RESID 599 (M): -1.639 ----- -2.818 -0.216 -0.476 -0.514 RESID 600 (E): 0.859 ----- -3.634 -2.511 -1.431 -0.317 RESID 601 (P): ----- ----- -2.336 0.178 -0.406 ----- RESID 602 (A): -2.188 ----- -1.646 1.644 0.255 -0.016 RESID 603 (A): -0.717 ----- -3.101 2.115 -1.704 0.648 RESID 604 (S): -2.054 ----- -4.573 -2.267 0.407 -0.514 RESID 605 (S): 2.090 ----- -4.399 -0.931 0.407 0.170 RESID 606 (Q): 1.844 ----- -3.359 -0.092 -0.228 -0.036 RESID 607 (A): 0.924 ----- -2.550 -0.437 -0.519 0.626 RESID 608 (A): 0.365 ----- -2.307 -0.480 -0.159 0.568 RESID 609 (V): 0.387 ----- -3.659 0.616 0.291 0.495 RESID 610 (E): -0.352 ----- -2.460 -1.014 -0.811 0.454 RESID 611 (E): -0.619 ----- -3.018 -0.334 -1.321 0.566 RESID 612 (L): 0.831 ----- -3.513 0.247 0.053 0.259 RESID 613 (R): -0.259 ----- -1.990 -0.073 -0.839 0.862 RESID 614 (T): 2.045 ----- -3.500 -0.061 -0.007 0.313 RESID 615 (Q): -0.221 ----- -2.324 0.080 -0.401 0.523 RESID 616 (V): -0.008 ----- -4.165 1.182 -0.395 0.501 RESID 617 (R): 0.920 ----- -2.366 -0.012 -0.767 0.160 RESID 618 (E): -0.072 ----- -3.008 -0.310 -1.192 0.368 RESID 619 (L): -1.663 ----- -3.256 -0.732 -1.025 0.085 RESID 620 (R): -0.486 ----- -3.554 0.156 -1.018 0.644 RESID 621 (S): -1.119 ----- -2.557 -0.511 -0.205 0.096 RESID 622 (I): 0.734 ----- -2.345 -0.174 -0.392 0.628 RESID 623 (I): 0.523 ----- -3.839 -0.491 -0.294 0.618 RESID 624 (E): -0.002 ----- -2.774 -0.324 -0.878 0.081 RESID 625 (T): 3.624 ----- -3.056 0.641 -0.180 0.362 RESID 626 (M): 1.807 ----- -2.940 0.090 0.665 0.531 RESID 627 (K): -0.255 ----- -2.887 0.317 -0.132 0.284 RESID 628 (D): -0.314 ----- -3.562 0.091 0.509 -0.061 RESID 629 (Q): 0.127 ----- ----- 0.363 -0.811 0.488 RESID 630 (Q): -0.006 ----- -3.527 -0.161 -1.125 0.632 RESID 631 (K): -2.310 ----- -3.185 0.860 -0.343 -0.427 RESID 632 (R): -1.280 ----- -2.482 0.628 -0.303 -0.457 RESID 633 (E): -0.391 ----- -3.462 -0.562 -1.343 0.762 RESID 634 (I): -0.998 ----- -3.479 -1.767 -2.221 0.204 RESID 635 (K): -0.163 ----- -2.601 0.136 -0.464 -0.253 RESID 636 (Q): -0.282 ----- -2.877 -0.085 -0.640 -0.009 RESID 637 (L): 0.647 ----- -3.281 0.708 -0.565 0.457 RESID 638 (L): 0.472 ----- -2.161 -0.621 -0.723 1.086 RESID 639 (S): 0.625 ----- -2.658 -0.120 -0.328 0.268 RESID 640 (E): -0.778 ----- -2.368 0.057 -1.626 0.368 RESID 641 (L): 1.505 ----- -3.113 0.334 -1.534 0.742 RESID 642 (D): 0.971 ----- -3.212 -0.217 -0.010 0.254 RESID 643 (E): 0.430 ----- -3.366 -0.533 -1.411 0.097 RESID 644 (E): -0.534 ----- -2.917 -0.305 -1.746 0.213 RESID 645 (K): -0.596 ----- -2.151 0.779 -0.705 -0.142 RESID 646 (K): -0.177 ----- -2.146 1.422 -0.651 0.404 RESID 647 (I): -0.046 ----- -2.700 -0.082 0.065 0.391 RESID 648 (R): 0.762 ----- -4.012 0.899 ----- 0.140 RESID 649 (L): 1.640 ----- -2.455 -0.099 -1.130 0.578 RESID 650 (R): 1.641 ----- -3.007 -0.126 -1.025 0.031 RESID 651 (L): -0.695 ----- -3.481 -0.555 -0.381 0.333 RESID 652 (Q): -0.104 ----- -3.531 0.012 -0.129 0.844 RESID 653 (M): 1.305 ----- -3.331 3.416 0.037 0.268 RESID 654 (E): -1.444 ----- -2.740 -0.520 -0.922 0.374 RESID 655 (V): 0.347 ----- -3.759 0.266 -0.961 0.849 RESID 656 (N): 1.171 ----- ----- -0.741 -1.107 0.418 RESID 657 (D): 0.270 ----- -2.265 0.081 -1.619 0.286 RESID 658 (I): 2.640 ----- -2.810 1.022 -0.592 0.348 RESID 659 (K): -1.867 ----- -2.251 0.500 -0.721 0.524 RESID 660 (K): -1.433 ----- -3.033 -0.162 -0.537 0.213 RESID 661 (A): 1.297 ----- -2.980 -0.698 -0.670 0.340 RESID 662 (L): -0.054 ----- -3.376 -1.206 -0.559 -0.103 RESID 663 (Q): -0.566 ----- -3.960 -1.396 -0.449 0.015 RESID 664 (S): 1.178 ----- -3.830 -1.193 -0.003 0.269 DATA CS_STAT_INFO N RMS: 1.268 ppm Count: 70 Average Difference: -0.051 +/- 1.276 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.087 ppm Count: 70 Average Difference: 3.023 +/- 0.633 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 72 Average Difference: 0.067 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 70 Average Difference: 0.658 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 70 Average Difference: -0.282 +/- 0.343 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 118.673 4.112 RESID 593 (M): C 172.571 172.571 176.052 -3.481 RESID 593 (M): CA 55.315 55.315 55.225 0.090 RESID 593 (M): CB 32.362 32.362 35.390 -3.028 RESID 593 (M): H 8.561 8.561 7.907 0.654 RESID 594 (E): N 122.917 122.917 122.267 0.650 RESID 594 (E): C 173.462 173.462 177.017 -3.555 RESID 594 (E): CA 56.350 56.350 56.882 -0.532 RESID 594 (E): CB 29.674 29.674 30.169 -0.495 RESID 594 (E): H 8.539 8.539 8.901 -0.362 RESID 595 (G): N 109.978 109.978 107.223 2.755 RESID 595 (G): C 170.285 170.285 173.662 -3.377 RESID 595 (G): CA 44.822 44.822 44.696 0.126 RESID 595 (G): H 8.387 8.387 7.800 0.587 RESID 596 (K): N 121.849 121.849 119.012 2.837 RESID 596 (K): C 171.403 171.403 175.649 -4.246 RESID 596 (K): CA 53.942 53.942 56.299 -2.357 RESID 596 (K): CB 31.959 31.959 31.258 0.701 RESID 596 (K): H 8.137 8.137 8.339 -0.202 RESID 597 (P): C 173.560 173.560 176.636 -3.076 RESID 597 (P): CA 62.855 62.855 63.486 -0.631 RESID 597 (P): CB 32.387 32.387 32.339 0.048 RESID 598 (K): N 121.659 121.659 120.406 1.253 RESID 598 (K): C 173.209 173.209 175.362 -2.153 RESID 598 (K): CA 56.286 56.286 55.503 0.783 RESID 598 (K): CB 32.387 32.387 33.600 -1.213 RESID 598 (K): H 8.382 8.382 7.671 0.711 RESID 599 (M): N 121.884 121.884 122.277 -0.393 RESID 599 (M): C 172.476 172.476 175.423 -2.947 RESID 599 (M): CA 55.038 55.038 54.985 0.053 RESID 599 (M): CB 32.708 32.708 35.222 -2.514 RESID 599 (M): H 8.321 8.321 8.432 -0.111 RESID 600 (E): N 124.028 124.028 126.172 -2.144 RESID 600 (E): C 171.293 171.293 175.248 -3.955 RESID 600 (E): CA 53.952 53.952 54.479 -0.527 RESID 600 (E): CB 28.933 28.933 29.532 -0.599 RESID 600 (E): H 8.456 8.456 8.566 -0.110 RESID 601 (P): C 173.683 173.683 176.516 -2.833 RESID 601 (P): CA 63.104 63.104 63.276 -0.173 RESID 601 (P): CB 31.571 31.571 32.008 -0.437 RESID 602 (A): N 123.810 123.810 123.146 0.664 RESID 602 (A): C 174.973 174.973 177.368 -2.395 RESID 602 (A): CA 52.579 52.579 51.762 0.817 RESID 602 (A): CB 18.396 18.396 19.628 -1.232 RESID 602 (A): H 8.446 8.446 7.569 0.877 RESID 603 (A): N 123.060 123.060 126.215 -3.155 RESID 603 (A): C 174.957 174.957 177.651 -2.694 RESID 603 (A): CA 52.831 52.831 53.012 -0.181 RESID 603 (A): CB 18.511 18.511 19.056 -0.545 RESID 603 (A): H 8.331 8.331 8.426 -0.095 RESID 604 (S): N 113.944 113.944 114.187 -0.243 RESID 604 (S): C 172.290 172.290 175.874 -3.584 RESID 604 (S): CA 58.565 58.565 57.780 0.785 RESID 604 (S): CB 63.553 63.553 64.468 -0.915 RESID 604 (S): H 8.191 8.191 7.837 0.354 RESID 605 (S): N 118.421 118.421 118.732 -0.311 RESID 605 (S): C 172.251 172.251 176.638 -4.387 RESID 605 (S): CA 59.674 59.674 61.899 -2.225 RESID 605 (S): CB 63.467 63.467 63.038 0.429 RESID 605 (S): H 8.442 8.442 8.918 -0.476 RESID 606 (Q): N 121.762 121.762 121.056 0.706 RESID 606 (Q): C 174.393 174.393 178.120 -3.727 RESID 606 (Q): CA 57.781 57.781 58.455 -0.673 RESID 606 (Q): CB 27.901 27.901 28.196 -0.295 RESID 606 (Q): H 8.361 8.361 8.491 -0.130 RESID 607 (A): N 122.525 122.525 120.510 2.015 RESID 607 (A): C 176.737 176.737 179.223 -2.486 RESID 607 (A): CA 54.398 54.398 54.682 -0.284 RESID 607 (A): CB 17.591 17.591 18.057 -0.466 RESID 607 (A): H 8.189 8.189 8.158 0.031 RESID 608 (A): N 121.011 121.011 121.109 -0.098 RESID 608 (A): C 177.306 177.306 179.571 -2.265 RESID 608 (A): CA 54.499 54.499 54.615 -0.116 RESID 608 (A): CB 18.152 18.152 18.376 -0.224 RESID 608 (A): H 8.054 8.054 7.567 0.487 RESID 609 (V): N 117.809 117.809 117.604 0.205 RESID 609 (V): C 174.481 174.481 177.909 -3.428 RESID 609 (V): CA 66.272 66.272 66.638 -0.366 RESID 609 (V): CB 30.991 30.991 31.367 -0.376 RESID 609 (V): H 7.884 7.884 7.747 0.137 RESID 610 (E): N 119.578 119.578 119.953 -0.375 RESID 610 (E): C 176.189 176.189 178.730 -2.541 RESID 610 (E): CA 58.981 58.981 59.751 -0.770 RESID 610 (E): CB 28.249 28.249 29.143 -0.894 RESID 610 (E): H 8.050 8.050 7.763 0.287 RESID 611 (E): N 119.896 119.896 119.187 0.709 RESID 611 (E): C 176.102 176.102 179.341 -3.239 RESID 611 (E): CA 59.065 59.065 59.079 -0.014 RESID 611 (E): CB 28.407 28.407 29.467 -1.060 RESID 611 (E): H 8.084 8.084 7.576 0.508 RESID 612 (L): N 120.255 120.255 119.307 0.948 RESID 612 (L): C 175.499 175.499 179.047 -3.548 RESID 612 (L): CA 57.766 57.766 57.438 0.328 RESID 612 (L): CB 41.673 41.673 40.930 0.743 RESID 612 (L): H 7.890 7.890 7.437 0.453 RESID 613 (R): N 119.566 119.566 118.922 0.644 RESID 613 (R): C 176.375 176.375 178.689 -2.314 RESID 613 (R): CA 60.238 60.238 59.525 0.713 RESID 613 (R): CB 29.383 29.383 29.627 -0.244 RESID 613 (R): H 8.664 8.664 7.833 0.831 RESID 614 (T): N 116.563 116.563 114.246 2.317 RESID 614 (T): C 173.276 173.276 176.668 -3.392 RESID 614 (T): CA 66.523 66.523 65.389 1.134 RESID 614 (T): CB 68.157 68.157 68.488 -0.331 RESID 614 (T): H 8.094 8.094 7.739 0.355 RESID 615 (Q): N 121.133 121.133 120.070 1.063 RESID 615 (Q): C 176.025 176.025 178.594 -2.569 RESID 615 (Q): CA 59.149 59.149 59.466 -0.317 RESID 615 (Q): CB 28.249 28.249 28.821 -0.572 RESID 615 (Q): H 8.130 8.130 7.652 0.478 RESID 616 (V): N 119.974 119.974 116.919 3.055 RESID 616 (V): C 174.130 174.130 177.592 -3.462 RESID 616 (V): CA 67.172 67.172 66.065 1.107 RESID 616 (V): CB 30.864 30.864 31.382 -0.518 RESID 616 (V): H 8.663 8.663 7.941 0.722 RESID 617 (R): N 120.178 120.178 120.452 -0.274 RESID 617 (R): C 176.463 176.463 178.244 -1.781 RESID 617 (R): CA 59.903 59.903 59.286 0.617 RESID 617 (R): CB 29.226 29.226 29.966 -0.740 RESID 617 (R): H 7.942 7.942 7.783 0.159 RESID 618 (E): N 120.055 120.055 119.340 0.715 RESID 618 (E): C 176.091 176.091 179.036 -2.945 RESID 618 (E): CA 59.107 59.107 58.850 0.257 RESID 618 (E): CB 28.470 28.470 29.091 -0.621 RESID 618 (E): H 8.206 8.206 7.785 0.421 RESID 619 (L): N 119.596 119.596 120.421 -0.825 RESID 619 (L): C 175.412 175.412 178.968 -3.556 RESID 619 (L): CA 57.792 57.792 57.995 -0.203 RESID 619 (L): CB 41.028 41.028 41.692 -0.664 RESID 619 (L): H 8.339 8.339 7.662 0.677 RESID 620 (R): N 118.253 118.253 119.035 -0.782 RESID 620 (R): C 175.160 175.160 178.718 -3.558 RESID 620 (R): CA 59.949 59.949 59.910 0.039 RESID 620 (R): CB 29.042 29.042 30.015 -0.973 RESID 620 (R): H 8.405 8.405 7.741 0.664 RESID 621 (S): N 114.318 114.318 114.984 -0.666 RESID 621 (S): C 174.152 174.152 176.284 -2.132 RESID 621 (S): CA 61.594 61.594 61.613 -0.019 RESID 621 (S): CB 62.577 62.577 62.734 -0.157 RESID 621 (S): H 7.862 7.862 7.469 0.393 RESID 622 (I): N 123.691 123.691 123.472 0.219 RESID 622 (I): C 175.893 175.893 178.150 -2.257 RESID 622 (I): CA 65.332 65.332 65.705 -0.373 RESID 622 (I): CB 37.774 37.774 38.187 -0.413 RESID 622 (I): H 8.331 8.331 7.574 0.757 RESID 623 (I): N 121.094 121.094 118.972 2.122 RESID 623 (I): C 174.404 174.404 178.260 -3.856 RESID 623 (I): CA 65.140 65.140 65.645 -0.505 RESID 623 (I): CB 37.267 37.267 37.353 -0.086 RESID 623 (I): H 8.351 8.351 7.591 0.760 RESID 624 (E): N 119.352 119.352 120.074 -0.722 RESID 624 (E): C 176.485 176.485 179.141 -2.656 RESID 624 (E): CA 59.415 59.415 59.990 -0.575 RESID 624 (E): CB 28.203 28.203 29.667 -1.464 RESID 624 (E): H 8.251 8.251 7.793 0.458 RESID 625 (T): N 116.447 116.447 113.155 3.292 RESID 625 (T): C 173.560 173.560 176.929 -3.369 RESID 625 (T): CA 66.507 66.507 65.655 0.852 RESID 625 (T): CB 68.259 68.259 68.731 -0.472 RESID 625 (T): H 8.202 8.202 8.349 -0.147 RESID 626 (M): N 122.740 122.740 120.091 2.649 RESID 626 (M): C 175.444 175.444 178.129 -2.685 RESID 626 (M): CA 59.415 59.415 59.178 0.237 RESID 626 (M): CB 32.915 32.915 32.406 0.509 RESID 626 (M): H 8.495 8.495 8.068 0.427 RESID 627 (K): N 120.543 120.543 120.232 0.311 RESID 627 (K): C 176.080 176.080 178.851 -2.771 RESID 627 (K): CA 59.971 59.971 59.667 0.304 RESID 627 (K): CB 31.955 31.955 32.163 -0.208 RESID 627 (K): H 8.580 8.580 7.714 0.866 RESID 628 (D): N 119.427 119.427 119.729 -0.302 RESID 628 (D): C 175.236 175.236 178.762 -3.526 RESID 628 (D): CA 57.490 57.490 57.529 -0.039 RESID 628 (D): CB 40.839 40.839 40.649 0.190 RESID 628 (D): H 7.762 7.762 7.915 -0.153 RESID 629 (Q): N 119.617 119.617 119.654 -0.037 RESID 629 (Q): CA 58.891 58.891 58.577 0.314 RESID 629 (Q): CB 27.688 27.688 28.474 -0.786 RESID 629 (Q): H 8.456 8.456 7.650 0.806 RESID 630 (Q): N 119.192 119.192 119.452 -0.260 RESID 630 (Q): C 174.973 174.973 178.502 -3.529 RESID 630 (Q): CA 59.140 59.140 58.569 0.571 RESID 630 (Q): CB 27.563 27.563 28.436 -0.873 RESID 630 (Q): H 8.548 8.548 7.761 0.787 RESID 631 (K): N 118.024 118.024 119.862 -1.838 RESID 631 (K): C 176.222 176.222 179.017 -2.795 RESID 631 (K): CA 59.409 59.409 59.632 -0.223 RESID 631 (K): CB 31.684 31.684 32.358 -0.673 RESID 631 (K): H 7.722 7.722 7.960 -0.238 RESID 632 (R): N 118.369 118.369 119.397 -1.028 RESID 632 (R): C 176.156 176.156 178.783 -2.627 RESID 632 (R): CA 59.409 59.409 59.706 -0.297 RESID 632 (R): CB 29.624 29.624 30.144 -0.520 RESID 632 (R): H 7.773 7.773 7.680 0.093 RESID 633 (E): N 119.542 119.542 119.371 0.171 RESID 633 (E): C 175.883 175.883 179.176 -3.293 RESID 633 (E): CA 59.014 59.014 59.577 -0.563 RESID 633 (E): CB 28.284 28.284 29.583 -1.299 RESID 633 (E): H 8.391 8.391 7.706 0.685 RESID 634 (I): N 119.324 119.324 120.771 -1.447 RESID 634 (I): C 174.437 174.437 178.029 -3.592 RESID 634 (I): CA 63.516 63.516 65.367 -1.851 RESID 634 (I): CB 35.626 35.626 37.819 -2.193 RESID 634 (I): H 8.363 8.363 7.939 0.424 RESID 635 (K): N 119.273 119.273 119.194 0.079 RESID 635 (K): C 176.397 176.397 179.161 -2.764 RESID 635 (K): CA 59.858 59.858 59.379 0.479 RESID 635 (K): CB 31.484 31.484 31.838 -0.354 RESID 635 (K): H 7.844 7.844 7.883 -0.039 RESID 636 (Q): N 119.213 119.213 119.322 -0.109 RESID 636 (Q): C 175.532 175.532 178.508 -2.976 RESID 636 (Q): CA 58.878 58.878 58.973 -0.095 RESID 636 (Q): CB 27.688 27.688 28.745 -1.057 RESID 636 (Q): H 7.894 7.894 7.625 0.269 RESID 637 (L): N 121.234 121.234 120.726 0.508 RESID 637 (L): C 175.937 175.937 179.063 -3.126 RESID 637 (L): CA 58.486 58.486 57.745 0.741 RESID 637 (L): CB 41.412 41.412 42.064 -0.652 RESID 637 (L): H 8.093 8.093 7.685 0.408 RESID 638 (L): N 118.970 118.970 119.020 -0.050 RESID 638 (L): C 176.912 176.912 179.065 -2.153 RESID 638 (L): CA 58.051 58.051 58.153 -0.102 RESID 638 (L): CB 40.846 40.846 41.581 -0.735 RESID 638 (L): H 8.795 8.795 7.710 1.085 RESID 639 (S): N 115.296 115.296 115.270 0.026 RESID 639 (S): C 174.130 174.130 176.403 -2.273 RESID 639 (S): CA 61.609 61.609 62.406 -0.796 RESID 639 (S): CB 62.457 62.457 62.892 -0.435 RESID 639 (S): H 8.145 8.145 7.790 0.355 RESID 640 (E): N 122.437 122.437 123.259 -0.822 RESID 640 (E): C 176.529 176.529 178.984 -2.455 RESID 640 (E): CA 59.157 59.157 59.274 -0.117 RESID 640 (E): CB 28.003 28.003 29.750 -1.747 RESID 640 (E): H 8.123 8.123 7.637 0.486 RESID 641 (L): N 121.845 121.845 120.847 0.998 RESID 641 (L): C 175.718 175.718 178.610 -2.892 RESID 641 (L): CA 58.037 58.037 57.716 0.321 RESID 641 (L): CB 40.591 40.591 42.116 -1.525 RESID 641 (L): H 8.663 8.663 7.826 0.837 RESID 642 (D): N 120.749 120.749 119.255 1.494 RESID 642 (D): C 175.587 175.587 178.530 -2.943 RESID 642 (D): CA 57.772 57.772 58.109 -0.337 RESID 642 (D): CB 40.312 40.312 40.919 -0.607 RESID 642 (D): H 8.527 8.527 8.118 0.409 RESID 643 (E): N 119.649 119.649 119.818 -0.169 RESID 643 (E): C 175.619 175.619 178.812 -3.193 RESID 643 (E): CA 58.956 58.956 59.456 -0.500 RESID 643 (E): CB 28.236 28.236 29.602 -1.366 RESID 643 (E): H 8.035 8.035 8.041 -0.006 RESID 644 (E): N 118.804 118.804 119.412 -0.608 RESID 644 (E): C 176.102 176.102 179.021 -2.919 RESID 644 (E): CA 58.867 58.867 59.087 -0.220 RESID 644 (E): CB 27.909 27.909 29.585 -1.676 RESID 644 (E): H 8.024 8.024 8.016 0.008 RESID 645 (K): N 118.824 118.824 119.480 -0.656 RESID 645 (K): C 176.848 176.848 179.187 -2.339 RESID 645 (K): CA 60.234 60.234 59.278 0.956 RESID 645 (K): CB 31.593 31.593 32.254 -0.661 RESID 645 (K): H 7.889 7.889 8.033 -0.144 RESID 646 (K): N 119.745 119.745 119.496 0.249 RESID 646 (K): C 176.933 176.933 179.259 -2.326 RESID 646 (K): CA 60.264 60.264 58.974 1.290 RESID 646 (K): CB 31.437 31.437 32.279 -0.842 RESID 646 (K): H 8.042 8.042 7.760 0.282 RESID 647 (I): N 119.713 119.713 119.372 0.341 RESID 647 (I): C 175.433 175.433 178.064 -2.631 RESID 647 (I): CA 64.886 64.886 65.129 -0.243 RESID 647 (I): CB 37.714 37.714 37.472 0.242 RESID 647 (I): H 8.038 8.038 7.788 0.250 RESID 648 (R): N 120.784 120.784 120.405 0.379 RESID 648 (R): C 174.721 174.721 178.915 -4.194 RESID 648 (R): CA 60.218 60.218 59.694 0.524 RESID 648 (R): H 8.121 8.121 7.907 0.214 RESID 649 (L): N 121.582 121.582 119.621 1.961 RESID 649 (L): C 176.573 176.573 179.285 -2.712 RESID 649 (L): CA 58.047 58.047 57.976 0.071 RESID 649 (L): CB 40.730 40.730 41.707 -0.977 RESID 649 (L): H 8.613 8.613 8.037 0.576 RESID 650 (R): N 119.686 119.686 119.396 0.290 RESID 650 (R): C 175.992 175.992 178.870 -2.878 RESID 650 (R): CA 59.145 59.145 59.259 -0.114 RESID 650 (R): CB 28.829 28.829 30.160 -1.331 RESID 650 (R): H 7.644 7.644 7.667 -0.023 RESID 651 (L): N 121.140 121.140 120.392 0.748 RESID 651 (L): C 175.433 175.433 178.493 -3.060 RESID 651 (L): CA 57.772 57.772 57.368 0.404 RESID 651 (L): CB 41.644 41.644 41.621 0.023 RESID 651 (L): H 8.175 8.175 8.088 0.087 RESID 652 (Q): N 118.409 118.409 118.954 -0.545 RESID 652 (Q): C 175.160 175.160 178.473 -3.313 RESID 652 (Q): CA 59.020 59.020 59.178 -0.158 RESID 652 (Q): CB 28.517 28.517 28.470 0.047 RESID 652 (Q): H 8.686 8.686 7.690 0.996 RESID 653 (M): N 118.707 118.707 117.950 0.757 RESID 653 (M): C 175.247 175.247 178.790 -3.543 RESID 653 (M): CA 60.242 60.242 56.354 3.888 RESID 653 (M): CB 31.589 31.589 31.607 -0.018 RESID 653 (M): H 7.883 7.883 7.643 0.240 RESID 654 (E): N 119.578 119.578 120.647 -1.069 RESID 654 (E): C 176.277 176.277 179.104 -2.827 RESID 654 (E): CA 59.145 59.145 59.664 -0.519 RESID 654 (E): CB 28.818 28.818 29.607 -0.789 RESID 654 (E): H 8.080 8.080 7.742 0.338 RESID 655 (V): N 119.714 119.714 119.962 -0.248 RESID 655 (V): C 174.218 174.218 177.873 -3.655 RESID 655 (V): CA 67.083 67.083 67.240 -0.157 RESID 655 (V): CB 30.702 30.702 31.580 -0.878 RESID 655 (V): H 8.620 8.620 8.061 0.559 RESID 656 (N): N 119.340 119.340 118.281 1.059 RESID 656 (N): CA 56.151 56.151 56.461 -0.310 RESID 656 (N): CB 37.274 37.274 37.919 -0.645 RESID 656 (N): H 8.353 8.353 7.957 0.396 RESID 657 (D): N 121.097 121.097 120.978 0.119 RESID 657 (D): C 176.091 176.091 178.659 -2.568 RESID 657 (D): CA 57.510 57.510 57.369 0.141 RESID 657 (D): CB 39.460 39.460 40.865 -1.405 RESID 657 (D): H 8.103 8.103 7.781 0.322 RESID 658 (I): N 122.946 122.946 119.969 2.977 RESID 658 (I): C 174.218 174.218 177.834 -3.616 RESID 658 (I): CA 65.171 65.171 64.851 0.320 RESID 658 (I): CB 37.547 37.547 37.828 -0.281 RESID 658 (I): H 8.099 8.099 7.494 0.605 RESID 659 (K): N 118.621 118.621 120.416 -1.795 RESID 659 (K): C 176.255 176.255 178.988 -2.733 RESID 659 (K): CA 60.204 60.204 59.938 0.266 RESID 659 (K): CB 31.486 31.486 32.367 -0.881 RESID 659 (K): H 8.428 8.428 8.205 0.223 RESID 660 (K): N 117.734 117.734 118.467 -0.733 RESID 660 (K): C 175.806 175.806 178.956 -3.150 RESID 660 (K): CA 58.869 58.869 59.068 -0.199 RESID 660 (K): CB 31.618 31.618 32.241 -0.623 RESID 660 (K): H 7.809 7.809 8.126 -0.317 RESID 661 (A): N 122.152 122.152 122.317 -0.165 RESID 661 (A): C 176.744 176.744 180.067 -3.323 RESID 661 (A): CA 54.060 54.060 54.927 -0.867 RESID 661 (A): CB 17.727 17.727 18.109 -0.382 RESID 661 (A): H 7.758 7.758 8.013 -0.255 RESID 662 (L): N 117.559 117.559 118.380 -0.821 RESID 662 (L): C 174.864 174.864 178.770 -3.906 RESID 662 (L): CA 56.138 56.138 57.344 -1.206 RESID 662 (L): CB 41.646 41.646 42.157 -0.511 RESID 662 (L): H 7.898 7.898 7.971 -0.073 RESID 663 (Q): N 117.521 117.521 117.018 0.503 RESID 663 (Q): C 173.002 173.002 177.468 -4.466 RESID 663 (Q): CA 56.399 56.399 56.806 -0.407 RESID 663 (Q): CB 28.458 28.458 29.009 -0.551 RESID 663 (Q): H 7.711 7.711 7.875 -0.164 RESID 664 (S): N 115.466 115.466 113.941 1.525 RESID 664 (S): C 170.285 170.285 174.409 -4.124 RESID 664 (S): CA 58.598 58.598 59.655 -1.057 RESID 664 (S): CB 63.777 63.777 64.031 -0.254 RESID 664 (S): H 7.891 7.891 8.192 -0.301 N HA C CA CB H RESID 594 (E): 0.650 ----- -3.555 -0.532 -0.495 -0.362 RESID 595 (G): 2.755 ----- -3.377 0.126 ----- 0.587 RESID 596 (K): 2.837 ----- -4.246 -2.357 0.701 -0.202 RESID 597 (P): ----- ----- -3.076 -0.631 0.048 ----- RESID 598 (K): 1.253 ----- -2.153 0.783 -1.213 0.711 RESID 599 (M): -0.393 ----- -2.947 0.053 -2.514 -0.111 RESID 600 (E): -2.144 ----- -3.955 -0.527 -0.599 -0.110 RESID 601 (P): ----- ----- -2.833 -0.173 -0.437 ----- RESID 602 (A): 0.664 ----- -2.395 0.817 -1.232 0.877 RESID 603 (A): -3.155 ----- -2.694 -0.181 -0.545 -0.095 RESID 604 (S): -0.243 ----- -3.584 0.785 -0.915 0.354 RESID 605 (S): -0.311 ----- -4.387 -2.225 0.429 -0.476 RESID 606 (Q): 0.706 ----- -3.727 -0.673 -0.295 -0.130 RESID 607 (A): 2.015 ----- -2.486 -0.284 -0.466 0.031 RESID 608 (A): -0.098 ----- -2.265 -0.116 -0.224 0.487 RESID 609 (V): 0.205 ----- -3.428 -0.366 -0.376 0.137 RESID 610 (E): -0.375 ----- -2.541 -0.770 -0.894 0.287 RESID 611 (E): 0.709 ----- -3.239 -0.014 -1.060 0.508 RESID 612 (L): 0.948 ----- -3.548 0.328 0.743 0.453 RESID 613 (R): 0.644 ----- -2.314 0.713 -0.244 0.831 RESID 614 (T): 2.317 ----- -3.392 1.134 -0.331 0.355 RESID 615 (Q): 1.063 ----- -2.569 -0.317 -0.572 0.478 RESID 616 (V): 3.055 ----- -3.462 1.107 -0.518 0.722 RESID 617 (R): -0.274 ----- -1.781 0.617 -0.740 0.159 RESID 618 (E): 0.715 ----- -2.945 0.257 -0.621 0.421 RESID 619 (L): -0.825 ----- -3.556 -0.203 -0.664 0.677 RESID 620 (R): -0.782 ----- -3.558 0.039 -0.973 0.664 RESID 621 (S): -0.666 ----- -2.132 -0.019 -0.157 0.393 RESID 622 (I): 0.219 ----- -2.257 -0.373 -0.413 0.757 RESID 623 (I): 2.122 ----- -3.856 -0.505 -0.086 0.760 RESID 624 (E): -0.722 ----- -2.656 -0.575 -1.464 0.458 RESID 625 (T): 3.292 ----- -3.369 0.852 -0.472 -0.147 RESID 626 (M): 2.649 ----- -2.685 0.237 0.509 0.427 RESID 627 (K): 0.311 ----- -2.771 0.304 -0.208 0.866 RESID 628 (D): -0.302 ----- -3.526 -0.039 0.190 -0.153 RESID 629 (Q): -0.037 ----- ----- 0.314 -0.786 0.806 RESID 630 (Q): -0.260 ----- -3.529 0.571 -0.873 0.787 RESID 631 (K): -1.838 ----- -2.795 -0.223 -0.673 -0.238 RESID 632 (R): -1.028 ----- -2.627 -0.297 -0.520 0.093 RESID 633 (E): 0.171 ----- -3.293 -0.563 -1.299 0.685 RESID 634 (I): -1.447 ----- -3.592 -1.851 -2.193 0.424 RESID 635 (K): 0.079 ----- -2.764 0.479 -0.354 -0.039 RESID 636 (Q): -0.109 ----- -2.976 -0.095 -1.057 0.269 RESID 637 (L): 0.508 ----- -3.126 0.741 -0.652 0.408 RESID 638 (L): -0.050 ----- -2.153 -0.102 -0.735 1.085 RESID 639 (S): 0.026 ----- -2.273 -0.796 -0.435 0.355 RESID 640 (E): -0.822 ----- -2.455 -0.117 -1.747 0.486 RESID 641 (L): 0.998 ----- -2.892 0.321 -1.525 0.837 RESID 642 (D): 1.494 ----- -2.943 -0.337 -0.607 0.409 RESID 643 (E): -0.169 ----- -3.193 -0.500 -1.366 -0.006 RESID 644 (E): -0.608 ----- -2.919 -0.220 -1.676 0.008 RESID 645 (K): -0.656 ----- -2.339 0.956 -0.661 -0.144 RESID 646 (K): 0.249 ----- -2.326 1.290 -0.842 0.282 RESID 647 (I): 0.341 ----- -2.631 -0.243 0.242 0.250 RESID 648 (R): 0.379 ----- -4.194 0.524 ----- 0.214 RESID 649 (L): 1.961 ----- -2.712 0.071 -0.977 0.576 RESID 650 (R): 0.290 ----- -2.878 -0.114 -1.331 -0.023 RESID 651 (L): 0.748 ----- -3.060 0.404 0.023 0.087 RESID 652 (Q): -0.545 ----- -3.313 -0.158 0.047 0.996 RESID 653 (M): 0.757 ----- -3.543 3.888 -0.018 0.240 RESID 654 (E): -1.069 ----- -2.827 -0.519 -0.789 0.338 RESID 655 (V): -0.248 ----- -3.655 -0.157 -0.878 0.559 RESID 656 (N): 1.059 ----- ----- -0.310 -0.645 0.396 RESID 657 (D): 0.119 ----- -2.568 0.141 -1.405 0.322 RESID 658 (I): 2.977 ----- -3.616 0.320 -0.281 0.605 RESID 659 (K): -1.795 ----- -2.733 0.266 -0.881 0.223 RESID 660 (K): -0.733 ----- -3.150 -0.199 -0.623 -0.317 RESID 661 (A): -0.165 ----- -3.323 -0.867 -0.382 -0.255 RESID 662 (L): -0.821 ----- -3.906 -1.206 -0.511 -0.073 RESID 663 (Q): 0.503 ----- -4.466 -0.407 -0.551 -0.164 RESID 664 (S): 1.525 ----- -4.124 -1.057 -0.254 -0.301 DATA CS_STAT_INFO N RMS: 1.380 ppm Count: 70 Average Difference: -0.353 +/- 1.343 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.138 ppm Count: 70 Average Difference: 3.081 +/- 0.603 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 72 Average Difference: 0.037 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 70 Average Difference: 0.662 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 70 Average Difference: -0.306 +/- 0.374 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 120.355 2.430 RESID 593 (M): C 172.571 172.571 176.556 -3.985 RESID 593 (M): CA 55.315 55.315 54.944 0.371 RESID 593 (M): CB 32.362 32.362 35.007 -2.645 RESID 593 (M): H 8.561 8.561 8.425 0.136 RESID 594 (E): N 122.917 122.917 120.404 2.513 RESID 594 (E): C 173.462 173.462 176.993 -3.531 RESID 594 (E): CA 56.350 56.350 58.634 -2.284 RESID 594 (E): CB 29.674 29.674 29.882 -0.208 RESID 594 (E): H 8.539 8.539 9.192 -0.653 RESID 595 (G): N 109.978 109.978 106.225 3.753 RESID 595 (G): C 170.285 170.285 173.732 -3.447 RESID 595 (G): CA 44.822 44.822 45.097 -0.275 RESID 595 (G): H 8.387 8.387 7.827 0.560 RESID 596 (K): N 121.849 121.849 118.572 3.277 RESID 596 (K): C 171.403 171.403 174.926 -3.523 RESID 596 (K): CA 53.942 53.942 56.127 -2.184 RESID 596 (K): CB 31.959 31.959 30.823 1.136 RESID 596 (K): H 8.137 8.137 8.226 -0.089 RESID 597 (P): C 173.560 173.560 176.777 -3.217 RESID 597 (P): CA 62.855 62.855 63.757 -0.902 RESID 597 (P): CB 32.387 32.387 32.282 0.105 RESID 598 (K): N 121.659 121.659 117.145 4.514 RESID 598 (K): C 173.209 173.209 176.010 -2.801 RESID 598 (K): CA 56.286 56.286 55.344 0.942 RESID 598 (K): CB 32.387 32.387 31.140 1.248 RESID 598 (K): H 8.382 8.382 8.129 0.253 RESID 599 (M): N 121.884 121.884 118.812 3.072 RESID 599 (M): C 172.476 172.476 176.914 -4.438 RESID 599 (M): CA 55.038 55.038 57.397 -2.359 RESID 599 (M): CB 32.708 32.708 32.938 -0.230 RESID 599 (M): H 8.321 8.321 8.340 -0.019 RESID 600 (E): N 124.028 124.028 120.511 3.517 RESID 600 (E): C 171.293 171.293 174.843 -3.550 RESID 600 (E): CA 53.952 53.952 54.108 -0.156 RESID 600 (E): CB 28.933 28.933 30.432 -1.499 RESID 600 (E): H 8.456 8.456 8.072 0.384 RESID 601 (P): C 173.683 173.683 176.177 -2.494 RESID 601 (P): CA 63.104 63.104 62.474 0.630 RESID 601 (P): CB 31.571 31.571 32.813 -1.242 RESID 602 (A): N 123.810 123.810 121.675 2.135 RESID 602 (A): C 174.973 174.973 177.929 -2.956 RESID 602 (A): CA 52.579 52.579 52.394 0.185 RESID 602 (A): CB 18.396 18.396 19.315 -0.919 RESID 602 (A): H 8.446 8.446 8.184 0.262 RESID 603 (A): N 123.060 123.060 123.581 -0.521 RESID 603 (A): C 174.957 174.957 177.747 -2.790 RESID 603 (A): CA 52.831 52.831 53.728 -0.897 RESID 603 (A): CB 18.511 18.511 19.000 -0.489 RESID 603 (A): H 8.331 8.331 8.273 0.058 RESID 604 (S): N 113.944 113.944 112.207 1.737 RESID 604 (S): C 172.290 172.290 175.559 -3.269 RESID 604 (S): CA 58.565 58.565 57.153 1.412 RESID 604 (S): CB 63.553 63.553 64.642 -1.089 RESID 604 (S): H 8.191 8.191 7.903 0.288 RESID 605 (S): N 118.421 118.421 120.382 -1.961 RESID 605 (S): C 172.251 172.251 176.032 -3.781 RESID 605 (S): CA 59.674 59.674 61.930 -2.256 RESID 605 (S): CB 63.467 63.467 63.370 0.097 RESID 605 (S): H 8.442 8.442 8.878 -0.436 RESID 606 (Q): N 121.762 121.762 121.507 0.255 RESID 606 (Q): C 174.393 174.393 177.489 -3.096 RESID 606 (Q): CA 57.781 57.781 59.065 -1.284 RESID 606 (Q): CB 27.901 27.901 28.833 -0.932 RESID 606 (Q): H 8.361 8.361 8.675 -0.314 RESID 607 (A): N 122.525 122.525 120.898 1.627 RESID 607 (A): C 176.737 176.737 179.293 -2.556 RESID 607 (A): CA 54.398 54.398 54.536 -0.138 RESID 607 (A): CB 17.591 17.591 17.976 -0.385 RESID 607 (A): H 8.189 8.189 8.456 -0.267 RESID 608 (A): N 121.011 121.011 121.777 -0.766 RESID 608 (A): C 177.306 177.306 179.454 -2.148 RESID 608 (A): CA 54.499 54.499 54.729 -0.230 RESID 608 (A): CB 18.152 18.152 18.591 -0.439 RESID 608 (A): H 8.054 8.054 7.653 0.401 RESID 609 (V): N 117.809 117.809 118.825 -1.016 RESID 609 (V): C 174.481 174.481 178.199 -3.718 RESID 609 (V): CA 66.272 66.272 66.019 0.253 RESID 609 (V): CB 30.991 30.991 31.010 -0.019 RESID 609 (V): H 7.884 7.884 7.770 0.114 RESID 610 (E): N 119.578 119.578 119.673 -0.095 RESID 610 (E): C 176.189 176.189 179.155 -2.966 RESID 610 (E): CA 58.981 58.981 59.904 -0.923 RESID 610 (E): CB 28.249 28.249 29.317 -1.068 RESID 610 (E): H 8.050 8.050 8.244 -0.194 RESID 611 (E): N 119.896 119.896 119.583 0.313 RESID 611 (E): C 176.102 176.102 179.212 -3.110 RESID 611 (E): CA 59.065 59.065 58.662 0.403 RESID 611 (E): CB 28.407 28.407 29.654 -1.248 RESID 611 (E): H 8.084 8.084 7.651 0.433 RESID 612 (L): N 120.255 120.255 120.884 -0.629 RESID 612 (L): C 175.499 175.499 179.006 -3.507 RESID 612 (L): CA 57.766 57.766 57.523 0.243 RESID 612 (L): CB 41.673 41.673 41.211 0.462 RESID 612 (L): H 7.890 7.890 7.823 0.067 RESID 613 (R): N 119.566 119.566 119.134 0.432 RESID 613 (R): C 176.375 176.375 178.650 -2.275 RESID 613 (R): CA 60.238 60.238 59.079 1.159 RESID 613 (R): CB 29.383 29.383 30.027 -0.644 RESID 613 (R): H 8.664 8.664 8.414 0.250 RESID 614 (T): N 116.563 116.563 112.846 3.717 RESID 614 (T): C 173.276 173.276 176.947 -3.671 RESID 614 (T): CA 66.523 66.523 66.182 0.341 RESID 614 (T): CB 68.157 68.157 68.060 0.097 RESID 614 (T): H 8.094 8.094 7.917 0.177 RESID 615 (Q): N 121.133 121.133 121.446 -0.313 RESID 615 (Q): C 176.025 176.025 178.360 -2.335 RESID 615 (Q): CA 59.149 59.149 59.107 0.042 RESID 615 (Q): CB 28.249 28.249 28.817 -0.568 RESID 615 (Q): H 8.130 8.130 7.501 0.629 RESID 616 (V): N 119.974 119.974 119.531 0.443 RESID 616 (V): C 174.130 174.130 178.495 -4.365 RESID 616 (V): CA 67.172 67.172 65.555 1.617 RESID 616 (V): CB 30.864 30.864 30.603 0.261 RESID 616 (V): H 8.663 8.663 7.621 1.042 RESID 617 (R): N 120.178 120.178 119.563 0.615 RESID 617 (R): C 176.463 176.463 178.829 -2.366 RESID 617 (R): CA 59.903 59.903 59.110 0.793 RESID 617 (R): CB 29.226 29.226 29.432 -0.206 RESID 617 (R): H 7.942 7.942 8.044 -0.102 RESID 618 (E): N 120.055 120.055 119.705 0.350 RESID 618 (E): C 176.091 176.091 179.198 -3.107 RESID 618 (E): CA 59.107 59.107 59.078 0.029 RESID 618 (E): CB 28.470 28.470 29.439 -0.969 RESID 618 (E): H 8.206 8.206 7.526 0.680 RESID 619 (L): N 119.596 119.596 120.446 -0.850 RESID 619 (L): C 175.412 175.412 178.594 -3.182 RESID 619 (L): CA 57.792 57.792 57.174 0.618 RESID 619 (L): CB 41.028 41.028 41.656 -0.627 RESID 619 (L): H 8.339 8.339 7.996 0.343 RESID 620 (R): N 118.253 118.253 119.513 -1.260 RESID 620 (R): C 175.160 175.160 178.707 -3.547 RESID 620 (R): CA 59.949 59.949 59.535 0.414 RESID 620 (R): CB 29.042 29.042 29.906 -0.864 RESID 620 (R): H 8.405 8.405 8.272 0.133 RESID 621 (S): N 114.318 114.318 115.140 -0.822 RESID 621 (S): C 174.152 174.152 176.522 -2.370 RESID 621 (S): CA 61.594 61.594 61.828 -0.234 RESID 621 (S): CB 62.577 62.577 63.141 -0.564 RESID 621 (S): H 7.862 7.862 7.586 0.276 RESID 622 (I): N 123.691 123.691 122.529 1.162 RESID 622 (I): C 175.893 175.893 178.177 -2.284 RESID 622 (I): CA 65.332 65.332 64.979 0.353 RESID 622 (I): CB 37.774 37.774 38.040 -0.266 RESID 622 (I): H 8.331 8.331 7.336 0.995 RESID 623 (I): N 121.094 121.094 121.517 -0.423 RESID 623 (I): C 174.404 174.404 177.632 -3.228 RESID 623 (I): CA 65.140 65.140 65.985 -0.845 RESID 623 (I): CB 37.267 37.267 37.702 -0.435 RESID 623 (I): H 8.351 8.351 7.786 0.565 RESID 624 (E): N 119.352 119.352 118.935 0.417 RESID 624 (E): C 176.485 176.485 179.050 -2.565 RESID 624 (E): CA 59.415 59.415 60.052 -0.637 RESID 624 (E): CB 28.203 28.203 29.636 -1.433 RESID 624 (E): H 8.251 8.251 7.762 0.489 RESID 625 (T): N 116.447 116.447 114.902 1.545 RESID 625 (T): C 173.560 173.560 176.539 -2.979 RESID 625 (T): CA 66.507 66.507 65.870 0.637 RESID 625 (T): CB 68.259 68.259 68.355 -0.096 RESID 625 (T): H 8.202 8.202 7.740 0.462 RESID 626 (M): N 122.740 122.740 121.702 1.038 RESID 626 (M): C 175.444 175.444 177.657 -2.213 RESID 626 (M): CA 59.415 59.415 59.281 0.134 RESID 626 (M): CB 32.915 32.915 32.520 0.395 RESID 626 (M): H 8.495 8.495 8.385 0.110 RESID 627 (K): N 120.543 120.543 119.690 0.853 RESID 627 (K): C 176.080 176.080 178.972 -2.892 RESID 627 (K): CA 59.971 59.971 59.888 0.083 RESID 627 (K): CB 31.955 31.955 32.256 -0.301 RESID 627 (K): H 8.580 8.580 7.973 0.607 RESID 628 (D): N 119.427 119.427 118.794 0.633 RESID 628 (D): C 175.236 175.236 178.252 -3.016 RESID 628 (D): CA 57.490 57.490 57.527 -0.037 RESID 628 (D): CB 40.839 40.839 40.829 0.010 RESID 628 (D): H 7.762 7.762 8.003 -0.241 RESID 629 (Q): N 119.617 119.617 120.094 -0.477 RESID 629 (Q): CA 58.891 58.891 59.353 -0.462 RESID 629 (Q): CB 27.688 27.688 28.930 -1.242 RESID 629 (Q): H 8.456 8.456 7.995 0.461 RESID 630 (Q): N 119.192 119.192 118.249 0.943 RESID 630 (Q): C 174.973 174.973 178.586 -3.613 RESID 630 (Q): CA 59.140 59.140 58.582 0.558 RESID 630 (Q): CB 27.563 27.563 28.241 -0.678 RESID 630 (Q): H 8.548 8.548 8.056 0.492 RESID 631 (K): N 118.024 118.024 120.382 -2.358 RESID 631 (K): C 176.222 176.222 179.432 -3.210 RESID 631 (K): CA 59.409 59.409 59.471 -0.062 RESID 631 (K): CB 31.684 31.684 32.179 -0.495 RESID 631 (K): H 7.722 7.722 7.665 0.057 RESID 632 (R): N 118.369 118.369 119.023 -0.654 RESID 632 (R): C 176.156 176.156 178.673 -2.517 RESID 632 (R): CA 59.409 59.409 59.906 -0.497 RESID 632 (R): CB 29.624 29.624 30.216 -0.592 RESID 632 (R): H 7.773 7.773 7.897 -0.124 RESID 633 (E): N 119.542 119.542 119.812 -0.270 RESID 633 (E): C 175.883 175.883 179.339 -3.456 RESID 633 (E): CA 59.014 59.014 59.516 -0.502 RESID 633 (E): CB 28.284 28.284 29.628 -1.344 RESID 633 (E): H 8.391 8.391 8.104 0.287 RESID 634 (I): N 119.324 119.324 116.760 2.564 RESID 634 (I): C 174.437 174.437 177.594 -3.157 RESID 634 (I): CA 63.516 63.516 64.774 -1.258 RESID 634 (I): CB 35.626 35.626 37.406 -1.780 RESID 634 (I): H 8.363 8.363 8.349 0.014 RESID 635 (K): N 119.273 119.273 121.030 -1.757 RESID 635 (K): C 176.397 176.397 179.227 -2.830 RESID 635 (K): CA 59.858 59.858 59.971 -0.113 RESID 635 (K): CB 31.484 31.484 32.025 -0.541 RESID 635 (K): H 7.844 7.844 7.814 0.030 RESID 636 (Q): N 119.213 119.213 118.744 0.469 RESID 636 (Q): C 175.532 175.532 178.631 -3.099 RESID 636 (Q): CA 58.878 58.878 58.673 0.205 RESID 636 (Q): CB 27.688 27.688 28.396 -0.708 RESID 636 (Q): H 7.894 7.894 7.779 0.115 RESID 637 (L): N 121.234 121.234 120.887 0.347 RESID 637 (L): C 175.937 175.937 179.142 -3.205 RESID 637 (L): CA 58.486 58.486 57.797 0.689 RESID 637 (L): CB 41.412 41.412 42.081 -0.669 RESID 637 (L): H 8.093 8.093 7.540 0.553 RESID 638 (L): N 118.970 118.970 119.157 -0.187 RESID 638 (L): C 176.912 176.912 179.412 -2.500 RESID 638 (L): CA 58.051 58.051 58.638 -0.587 RESID 638 (L): CB 40.846 40.846 41.319 -0.473 RESID 638 (L): H 8.795 8.795 8.495 0.300 RESID 639 (S): N 115.296 115.296 114.487 0.809 RESID 639 (S): C 174.130 174.130 177.102 -2.972 RESID 639 (S): CA 61.609 61.609 61.894 -0.285 RESID 639 (S): CB 62.457 62.457 62.581 -0.124 RESID 639 (S): H 8.145 8.145 7.994 0.151 RESID 640 (E): N 122.437 122.437 122.411 0.026 RESID 640 (E): C 176.529 176.529 179.254 -2.725 RESID 640 (E): CA 59.157 59.157 59.456 -0.299 RESID 640 (E): CB 28.003 28.003 29.609 -1.606 RESID 640 (E): H 8.123 8.123 7.699 0.424 RESID 641 (L): N 121.845 121.845 120.633 1.212 RESID 641 (L): C 175.718 175.718 178.849 -3.131 RESID 641 (L): CA 58.037 58.037 57.923 0.114 RESID 641 (L): CB 40.591 40.591 42.115 -1.524 RESID 641 (L): H 8.663 8.663 8.010 0.653 RESID 642 (D): N 120.749 120.749 119.677 1.072 RESID 642 (D): C 175.587 175.587 178.755 -3.168 RESID 642 (D): CA 57.772 57.772 58.128 -0.356 RESID 642 (D): CB 40.312 40.312 40.663 -0.351 RESID 642 (D): H 8.527 8.527 8.077 0.450 RESID 643 (E): N 119.649 119.649 119.394 0.255 RESID 643 (E): C 175.619 175.619 178.832 -3.213 RESID 643 (E): CA 58.956 58.956 59.658 -0.702 RESID 643 (E): CB 28.236 28.236 29.753 -1.517 RESID 643 (E): H 8.035 8.035 8.008 0.027 RESID 644 (E): N 118.804 118.804 119.233 -0.429 RESID 644 (E): C 176.102 176.102 179.108 -3.006 RESID 644 (E): CA 58.867 58.867 59.285 -0.418 RESID 644 (E): CB 27.909 27.909 29.641 -1.732 RESID 644 (E): H 8.024 8.024 7.926 0.098 RESID 645 (K): N 118.824 118.824 119.134 -0.310 RESID 645 (K): C 176.848 176.848 178.954 -2.106 RESID 645 (K): CA 60.234 60.234 59.386 0.848 RESID 645 (K): CB 31.593 31.593 32.402 -0.809 RESID 645 (K): H 7.889 7.889 7.724 0.165 RESID 646 (K): N 119.745 119.745 120.247 -0.502 RESID 646 (K): C 176.933 176.933 178.709 -1.776 RESID 646 (K): CA 60.264 60.264 59.275 0.989 RESID 646 (K): CB 31.437 31.437 32.300 -0.862 RESID 646 (K): H 8.042 8.042 7.463 0.579 RESID 647 (I): N 119.713 119.713 120.016 -0.303 RESID 647 (I): C 175.433 175.433 177.519 -2.086 RESID 647 (I): CA 64.886 64.886 64.361 0.525 RESID 647 (I): CB 37.714 37.714 38.075 -0.361 RESID 647 (I): H 8.038 8.038 7.627 0.411 RESID 648 (R): N 120.784 120.784 119.764 1.020 RESID 648 (R): C 174.721 174.721 178.762 -4.041 RESID 648 (R): CA 60.218 60.218 59.509 0.709 RESID 648 (R): H 8.121 8.121 7.727 0.394 RESID 649 (L): N 121.582 121.582 120.867 0.715 RESID 649 (L): C 176.573 176.573 179.152 -2.579 RESID 649 (L): CA 58.047 58.047 58.014 0.033 RESID 649 (L): CB 40.730 40.730 41.679 -0.949 RESID 649 (L): H 8.613 8.613 7.956 0.657 RESID 650 (R): N 119.686 119.686 118.962 0.724 RESID 650 (R): C 175.992 175.992 178.930 -2.938 RESID 650 (R): CA 59.145 59.145 58.618 0.527 RESID 650 (R): CB 28.829 28.829 29.716 -0.887 RESID 650 (R): H 7.644 7.644 7.685 -0.041 RESID 651 (L): N 121.140 121.140 121.624 -0.484 RESID 651 (L): C 175.433 175.433 178.698 -3.265 RESID 651 (L): CA 57.772 57.772 57.297 0.475 RESID 651 (L): CB 41.644 41.644 41.694 -0.050 RESID 651 (L): H 8.175 8.175 7.607 0.568 RESID 652 (Q): N 118.409 118.409 118.353 0.056 RESID 652 (Q): C 175.160 175.160 178.791 -3.631 RESID 652 (Q): CA 59.020 59.020 59.055 -0.035 RESID 652 (Q): CB 28.517 28.517 28.444 0.073 RESID 652 (Q): H 8.686 8.686 7.993 0.693 RESID 653 (M): N 118.707 118.707 117.477 1.230 RESID 653 (M): C 175.247 175.247 178.532 -3.285 RESID 653 (M): CA 60.242 60.242 57.310 2.932 RESID 653 (M): CB 31.589 31.589 31.461 0.128 RESID 653 (M): H 7.883 7.883 7.761 0.122 RESID 654 (E): N 119.578 119.578 121.051 -1.473 RESID 654 (E): C 176.277 176.277 179.261 -2.984 RESID 654 (E): CA 59.145 59.145 59.580 -0.435 RESID 654 (E): CB 28.818 28.818 29.734 -0.916 RESID 654 (E): H 8.080 8.080 7.702 0.378 RESID 655 (V): N 119.714 119.714 118.704 1.010 RESID 655 (V): C 174.218 174.218 177.808 -3.590 RESID 655 (V): CA 67.083 67.083 66.683 0.399 RESID 655 (V): CB 30.702 30.702 31.490 -0.788 RESID 655 (V): H 8.620 8.620 8.098 0.522 RESID 656 (N): N 119.340 119.340 118.841 0.499 RESID 656 (N): CA 56.151 56.151 56.813 -0.662 RESID 656 (N): CB 37.274 37.274 38.446 -1.172 RESID 656 (N): H 8.353 8.353 7.909 0.444 RESID 657 (D): N 121.097 121.097 120.950 0.147 RESID 657 (D): C 176.091 176.091 178.574 -2.483 RESID 657 (D): CA 57.510 57.510 57.219 0.291 RESID 657 (D): CB 39.460 39.460 40.836 -1.376 RESID 657 (D): H 8.103 8.103 8.051 0.052 RESID 658 (I): N 122.946 122.946 120.103 2.843 RESID 658 (I): C 174.218 174.218 178.040 -3.822 RESID 658 (I): CA 65.171 65.171 64.445 0.726 RESID 658 (I): CB 37.547 37.547 37.648 -0.101 RESID 658 (I): H 8.099 8.099 7.631 0.468 RESID 659 (K): N 118.621 118.621 121.003 -2.382 RESID 659 (K): C 176.255 176.255 179.058 -2.803 RESID 659 (K): CA 60.204 60.204 60.009 0.195 RESID 659 (K): CB 31.486 31.486 32.266 -0.780 RESID 659 (K): H 8.428 8.428 8.106 0.322 RESID 660 (K): N 117.734 117.734 118.166 -0.432 RESID 660 (K): C 175.806 175.806 178.896 -3.090 RESID 660 (K): CA 58.869 58.869 59.303 -0.434 RESID 660 (K): CB 31.618 31.618 32.451 -0.833 RESID 660 (K): H 7.809 7.809 7.993 -0.184 RESID 661 (A): N 122.152 122.152 123.279 -1.127 RESID 661 (A): C 176.744 176.744 179.420 -2.676 RESID 661 (A): CA 54.060 54.060 54.771 -0.711 RESID 661 (A): CB 17.727 17.727 18.533 -0.806 RESID 661 (A): H 7.758 7.758 7.723 0.035 RESID 662 (L): N 117.559 117.559 119.180 -1.621 RESID 662 (L): C 174.864 174.864 179.022 -4.158 RESID 662 (L): CA 56.138 56.138 57.681 -1.544 RESID 662 (L): CB 41.646 41.646 42.148 -0.502 RESID 662 (L): H 7.898 7.898 8.303 -0.405 RESID 663 (Q): N 117.521 117.521 117.618 -0.097 RESID 663 (Q): C 173.002 173.002 177.532 -4.530 RESID 663 (Q): CA 56.399 56.399 58.099 -1.700 RESID 663 (Q): CB 28.458 28.458 29.045 -0.587 RESID 663 (Q): H 7.711 7.711 7.886 -0.175 RESID 664 (S): N 115.466 115.466 112.998 2.468 RESID 664 (S): C 170.285 170.285 174.853 -4.568 RESID 664 (S): CA 58.598 58.598 59.437 -0.839 RESID 664 (S): CB 63.777 63.777 63.755 0.022 RESID 664 (S): H 7.891 7.891 7.900 -0.009 N HA C CA CB H RESID 594 (E): 2.513 ----- -3.531 -2.284 -0.208 -0.653 RESID 595 (G): 3.753 ----- -3.447 -0.275 ----- 0.560 RESID 596 (K): 3.277 ----- -3.523 -2.184 1.136 -0.089 RESID 597 (P): ----- ----- -3.217 -0.902 0.105 ----- RESID 598 (K): 4.514 ----- -2.801 0.942 1.248 0.253 RESID 599 (M): 3.072 ----- -4.438 -2.359 -0.230 -0.019 RESID 600 (E): 3.517 ----- -3.550 -0.156 -1.499 0.384 RESID 601 (P): ----- ----- -2.494 0.630 -1.242 ----- RESID 602 (A): 2.135 ----- -2.956 0.185 -0.919 0.262 RESID 603 (A): -0.521 ----- -2.790 -0.897 -0.489 0.058 RESID 604 (S): 1.737 ----- -3.269 1.412 -1.089 0.288 RESID 605 (S): -1.961 ----- -3.781 -2.256 0.097 -0.436 RESID 606 (Q): 0.255 ----- -3.096 -1.284 -0.932 -0.314 RESID 607 (A): 1.627 ----- -2.556 -0.138 -0.385 -0.267 RESID 608 (A): -0.766 ----- -2.148 -0.230 -0.439 0.401 RESID 609 (V): -1.016 ----- -3.718 0.253 -0.019 0.114 RESID 610 (E): -0.095 ----- -2.966 -0.923 -1.068 -0.194 RESID 611 (E): 0.313 ----- -3.110 0.403 -1.248 0.433 RESID 612 (L): -0.629 ----- -3.507 0.243 0.462 0.067 RESID 613 (R): 0.432 ----- -2.275 1.159 -0.644 0.250 RESID 614 (T): 3.717 ----- -3.671 0.341 0.097 0.177 RESID 615 (Q): -0.313 ----- -2.335 0.042 -0.568 0.629 RESID 616 (V): 0.443 ----- -4.365 1.617 0.261 1.042 RESID 617 (R): 0.615 ----- -2.366 0.793 -0.206 -0.102 RESID 618 (E): 0.350 ----- -3.107 0.029 -0.969 0.680 RESID 619 (L): -0.850 ----- -3.182 0.618 -0.627 0.343 RESID 620 (R): -1.260 ----- -3.547 0.414 -0.864 0.133 RESID 621 (S): -0.822 ----- -2.370 -0.234 -0.564 0.276 RESID 622 (I): 1.162 ----- -2.284 0.353 -0.266 0.995 RESID 623 (I): -0.423 ----- -3.228 -0.845 -0.435 0.565 RESID 624 (E): 0.417 ----- -2.565 -0.637 -1.433 0.489 RESID 625 (T): 1.545 ----- -2.979 0.637 -0.096 0.462 RESID 626 (M): 1.038 ----- -2.213 0.134 0.395 0.110 RESID 627 (K): 0.853 ----- -2.892 0.083 -0.301 0.607 RESID 628 (D): 0.633 ----- -3.016 -0.037 0.010 -0.241 RESID 629 (Q): -0.477 ----- ----- -0.462 -1.242 0.461 RESID 630 (Q): 0.943 ----- -3.613 0.558 -0.678 0.492 RESID 631 (K): -2.358 ----- -3.210 -0.062 -0.495 0.057 RESID 632 (R): -0.654 ----- -2.517 -0.497 -0.592 -0.124 RESID 633 (E): -0.270 ----- -3.456 -0.502 -1.344 0.287 RESID 634 (I): 2.564 ----- -3.157 -1.258 -1.780 0.014 RESID 635 (K): -1.757 ----- -2.830 -0.113 -0.541 0.030 RESID 636 (Q): 0.469 ----- -3.099 0.205 -0.708 0.115 RESID 637 (L): 0.347 ----- -3.205 0.689 -0.669 0.553 RESID 638 (L): -0.187 ----- -2.500 -0.587 -0.473 0.300 RESID 639 (S): 0.809 ----- -2.972 -0.285 -0.124 0.151 RESID 640 (E): 0.026 ----- -2.725 -0.299 -1.606 0.424 RESID 641 (L): 1.212 ----- -3.131 0.114 -1.524 0.653 RESID 642 (D): 1.072 ----- -3.168 -0.356 -0.351 0.450 RESID 643 (E): 0.255 ----- -3.213 -0.702 -1.517 0.027 RESID 644 (E): -0.429 ----- -3.006 -0.418 -1.732 0.098 RESID 645 (K): -0.310 ----- -2.106 0.848 -0.809 0.165 RESID 646 (K): -0.502 ----- -1.776 0.989 -0.862 0.579 RESID 647 (I): -0.303 ----- -2.086 0.525 -0.361 0.411 RESID 648 (R): 1.020 ----- -4.041 0.709 ----- 0.394 RESID 649 (L): 0.715 ----- -2.579 0.033 -0.949 0.657 RESID 650 (R): 0.724 ----- -2.938 0.527 -0.887 -0.041 RESID 651 (L): -0.484 ----- -3.265 0.475 -0.050 0.568 RESID 652 (Q): 0.056 ----- -3.631 -0.035 0.073 0.693 RESID 653 (M): 1.230 ----- -3.285 2.932 0.128 0.122 RESID 654 (E): -1.473 ----- -2.984 -0.435 -0.916 0.378 RESID 655 (V): 1.010 ----- -3.590 0.399 -0.788 0.522 RESID 656 (N): 0.499 ----- ----- -0.662 -1.172 0.444 RESID 657 (D): 0.147 ----- -2.483 0.291 -1.376 0.052 RESID 658 (I): 2.843 ----- -3.822 0.726 -0.101 0.468 RESID 659 (K): -2.382 ----- -2.803 0.195 -0.780 0.322 RESID 660 (K): -0.432 ----- -3.090 -0.434 -0.833 -0.184 RESID 661 (A): -1.127 ----- -2.676 -0.711 -0.806 0.035 RESID 662 (L): -1.621 ----- -4.158 -1.544 -0.502 -0.405 RESID 663 (Q): -0.097 ----- -4.530 -1.700 -0.587 -0.175 RESID 664 (S): 2.468 ----- -4.568 -0.839 0.022 -0.009 DATA CS_STAT_INFO N RMS: 1.569 ppm Count: 70 Average Difference: -0.503 +/- 1.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.166 ppm Count: 70 Average Difference: 3.107 +/- 0.612 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 72 Average Difference: 0.093 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 70 Average Difference: 0.607 +/- 0.660 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 70 Average Difference: -0.234 +/- 0.328 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 124.407 -1.622 RESID 593 (M): C 172.571 172.571 174.841 -2.270 RESID 593 (M): CA 55.315 55.315 55.197 0.118 RESID 593 (M): CB 32.362 32.362 34.923 -2.561 RESID 593 (M): H 8.561 8.561 8.327 0.234 RESID 594 (E): N 122.917 122.917 126.320 -3.403 RESID 594 (E): C 173.462 173.462 177.261 -3.799 RESID 594 (E): CA 56.350 56.350 57.671 -1.321 RESID 594 (E): CB 29.674 29.674 30.027 -0.353 RESID 594 (E): H 8.539 8.539 8.749 -0.210 RESID 595 (G): N 109.978 109.978 111.505 -1.527 RESID 595 (G): C 170.285 170.285 173.998 -3.713 RESID 595 (G): CA 44.822 44.822 45.093 -0.271 RESID 595 (G): H 8.387 8.387 8.687 -0.300 RESID 596 (K): N 121.849 121.849 121.864 -0.015 RESID 596 (K): C 171.403 171.403 174.269 -2.866 RESID 596 (K): CA 53.942 53.942 53.674 0.268 RESID 596 (K): CB 31.959 31.959 34.607 -2.648 RESID 596 (K): H 8.137 8.137 7.678 0.459 RESID 597 (P): C 173.560 173.560 175.618 -2.058 RESID 597 (P): CA 62.855 62.855 62.698 0.157 RESID 597 (P): CB 32.387 32.387 32.589 -0.202 RESID 598 (K): N 121.659 121.659 121.667 -0.008 RESID 598 (K): C 173.209 173.209 175.186 -1.977 RESID 598 (K): CA 56.286 56.286 56.461 -0.175 RESID 598 (K): CB 32.387 32.387 34.718 -2.331 RESID 598 (K): H 8.382 8.382 8.308 0.074 RESID 599 (M): N 121.884 121.884 123.179 -1.295 RESID 599 (M): C 172.476 172.476 175.062 -2.586 RESID 599 (M): CA 55.038 55.038 55.576 -0.538 RESID 599 (M): CB 32.708 32.708 34.089 -1.381 RESID 599 (M): H 8.321 8.321 8.780 -0.459 RESID 600 (E): N 124.028 124.028 122.264 1.764 RESID 600 (E): C 171.293 171.293 174.760 -3.467 RESID 600 (E): CA 53.952 53.952 56.706 -2.754 RESID 600 (E): CB 28.933 28.933 29.724 -0.790 RESID 600 (E): H 8.456 8.456 8.718 -0.262 RESID 601 (P): C 173.683 173.683 175.622 -1.939 RESID 601 (P): CA 63.104 63.104 62.847 0.257 RESID 601 (P): CB 31.571 31.571 31.817 -0.246 RESID 602 (A): N 123.810 123.810 126.965 -3.155 RESID 602 (A): C 174.973 174.973 176.144 -1.171 RESID 602 (A): CA 52.579 52.579 51.840 0.739 RESID 602 (A): CB 18.396 18.396 18.784 -0.388 RESID 602 (A): H 8.446 8.446 8.489 -0.043 RESID 603 (A): N 123.060 123.060 125.930 -2.870 RESID 603 (A): C 174.957 174.957 177.143 -2.186 RESID 603 (A): CA 52.831 52.831 51.396 1.435 RESID 603 (A): CB 18.511 18.511 20.306 -1.795 RESID 603 (A): H 8.331 8.331 7.946 0.385 RESID 604 (S): N 113.944 113.944 116.428 -2.484 RESID 604 (S): C 172.290 172.290 176.812 -4.522 RESID 604 (S): CA 58.565 58.565 61.197 -2.632 RESID 604 (S): CB 63.553 63.553 63.262 0.291 RESID 604 (S): H 8.191 8.191 8.741 -0.550 RESID 605 (S): N 118.421 118.421 115.778 2.643 RESID 605 (S): C 172.251 172.251 176.691 -4.440 RESID 605 (S): CA 59.674 59.674 61.199 -1.525 RESID 605 (S): CB 63.467 63.467 62.934 0.533 RESID 605 (S): H 8.442 8.442 8.332 0.110 RESID 606 (Q): N 121.762 121.762 120.375 1.387 RESID 606 (Q): C 174.393 174.393 178.360 -3.967 RESID 606 (Q): CA 57.781 57.781 58.423 -0.643 RESID 606 (Q): CB 27.901 27.901 28.388 -0.487 RESID 606 (Q): H 8.361 8.361 8.392 -0.031 RESID 607 (A): N 122.525 122.525 121.397 1.128 RESID 607 (A): C 176.737 176.737 179.181 -2.444 RESID 607 (A): CA 54.398 54.398 54.857 -0.459 RESID 607 (A): CB 17.591 17.591 18.306 -0.715 RESID 607 (A): H 8.189 8.189 8.381 -0.192 RESID 608 (A): N 121.011 121.011 120.692 0.319 RESID 608 (A): C 177.306 177.306 179.392 -2.086 RESID 608 (A): CA 54.499 54.499 55.115 -0.616 RESID 608 (A): CB 18.152 18.152 18.238 -0.085 RESID 608 (A): H 8.054 8.054 7.679 0.375 RESID 609 (V): N 117.809 117.809 117.955 -0.146 RESID 609 (V): C 174.481 174.481 178.098 -3.617 RESID 609 (V): CA 66.272 66.272 66.117 0.155 RESID 609 (V): CB 30.991 30.991 31.227 -0.236 RESID 609 (V): H 7.884 7.884 7.294 0.590 RESID 610 (E): N 119.578 119.578 119.756 -0.178 RESID 610 (E): C 176.189 176.189 178.843 -2.654 RESID 610 (E): CA 58.981 58.981 59.824 -0.843 RESID 610 (E): CB 28.249 28.249 29.011 -0.762 RESID 610 (E): H 8.050 8.050 7.590 0.460 RESID 611 (E): N 119.896 119.896 120.577 -0.681 RESID 611 (E): C 176.102 176.102 179.181 -3.079 RESID 611 (E): CA 59.065 59.065 59.347 -0.282 RESID 611 (E): CB 28.407 28.407 29.736 -1.329 RESID 611 (E): H 8.084 8.084 7.467 0.617 RESID 612 (L): N 120.255 120.255 119.604 0.651 RESID 612 (L): C 175.499 175.499 179.083 -3.584 RESID 612 (L): CA 57.766 57.766 57.735 0.031 RESID 612 (L): CB 41.673 41.673 41.789 -0.116 RESID 612 (L): H 7.890 7.890 7.619 0.271 RESID 613 (R): N 119.566 119.566 119.457 0.109 RESID 613 (R): C 176.375 176.375 178.539 -2.164 RESID 613 (R): CA 60.238 60.238 60.487 -0.249 RESID 613 (R): CB 29.383 29.383 30.258 -0.875 RESID 613 (R): H 8.664 8.664 7.926 0.738 RESID 614 (T): N 116.563 116.563 113.629 2.934 RESID 614 (T): C 173.276 173.276 176.673 -3.397 RESID 614 (T): CA 66.523 66.523 66.569 -0.046 RESID 614 (T): CB 68.157 68.157 68.302 -0.145 RESID 614 (T): H 8.094 8.094 7.812 0.282 RESID 615 (Q): N 121.133 121.133 121.588 -0.455 RESID 615 (Q): C 176.025 176.025 178.396 -2.371 RESID 615 (Q): CA 59.149 59.149 58.844 0.305 RESID 615 (Q): CB 28.249 28.249 28.719 -0.470 RESID 615 (Q): H 8.130 8.130 7.562 0.568 RESID 616 (V): N 119.974 119.974 120.659 -0.685 RESID 616 (V): C 174.130 174.130 178.237 -4.107 RESID 616 (V): CA 67.172 67.172 66.417 0.755 RESID 616 (V): CB 30.864 30.864 31.451 -0.587 RESID 616 (V): H 8.663 8.663 8.416 0.247 RESID 617 (R): N 120.178 120.178 119.218 0.960 RESID 617 (R): C 176.463 176.463 178.878 -2.415 RESID 617 (R): CA 59.903 59.903 59.714 0.189 RESID 617 (R): CB 29.226 29.226 29.888 -0.662 RESID 617 (R): H 7.942 7.942 7.940 0.002 RESID 618 (E): N 120.055 120.055 119.921 0.134 RESID 618 (E): C 176.091 176.091 179.030 -2.939 RESID 618 (E): CA 59.107 59.107 59.058 0.049 RESID 618 (E): CB 28.470 28.470 29.594 -1.124 RESID 618 (E): H 8.206 8.206 7.743 0.463 RESID 619 (L): N 119.596 119.596 120.904 -1.308 RESID 619 (L): C 175.412 175.412 178.647 -3.235 RESID 619 (L): CA 57.792 57.792 58.279 -0.487 RESID 619 (L): CB 41.028 41.028 42.100 -1.072 RESID 619 (L): H 8.339 8.339 8.026 0.313 RESID 620 (R): N 118.253 118.253 118.649 -0.396 RESID 620 (R): C 175.160 175.160 178.621 -3.461 RESID 620 (R): CA 59.949 59.949 59.541 0.409 RESID 620 (R): CB 29.042 29.042 30.051 -1.009 RESID 620 (R): H 8.405 8.405 7.725 0.680 RESID 621 (S): N 114.318 114.318 114.427 -0.109 RESID 621 (S): C 174.152 174.152 176.563 -2.411 RESID 621 (S): CA 61.594 61.594 61.416 0.178 RESID 621 (S): CB 62.577 62.577 62.872 -0.295 RESID 621 (S): H 7.862 7.862 7.547 0.315 RESID 622 (I): N 123.691 123.691 123.284 0.407 RESID 622 (I): C 175.893 175.893 178.032 -2.139 RESID 622 (I): CA 65.332 65.332 65.492 -0.160 RESID 622 (I): CB 37.774 37.774 38.256 -0.482 RESID 622 (I): H 8.331 8.331 7.617 0.714 RESID 623 (I): N 121.094 121.094 119.436 1.658 RESID 623 (I): C 174.404 174.404 178.204 -3.800 RESID 623 (I): CA 65.140 65.140 65.413 -0.273 RESID 623 (I): CB 37.267 37.267 37.167 0.100 RESID 623 (I): H 8.351 8.351 7.558 0.793 RESID 624 (E): N 119.352 119.352 119.675 -0.323 RESID 624 (E): C 176.485 176.485 179.084 -2.599 RESID 624 (E): CA 59.415 59.415 59.954 -0.539 RESID 624 (E): CB 28.203 28.203 29.852 -1.649 RESID 624 (E): H 8.251 8.251 7.667 0.584 RESID 625 (T): N 116.447 116.447 113.350 3.097 RESID 625 (T): C 173.560 173.560 176.896 -3.336 RESID 625 (T): CA 66.507 66.507 65.788 0.719 RESID 625 (T): CB 68.259 68.259 68.743 -0.484 RESID 625 (T): H 8.202 8.202 7.873 0.329 RESID 626 (M): N 122.740 122.740 121.110 1.630 RESID 626 (M): C 175.444 175.444 178.321 -2.877 RESID 626 (M): CA 59.415 59.415 59.408 0.007 RESID 626 (M): CB 32.915 32.915 32.566 0.349 RESID 626 (M): H 8.495 8.495 8.450 0.045 RESID 627 (K): N 120.543 120.543 120.180 0.363 RESID 627 (K): C 176.080 176.080 179.075 -2.995 RESID 627 (K): CA 59.971 59.971 59.880 0.091 RESID 627 (K): CB 31.955 31.955 32.124 -0.169 RESID 627 (K): H 8.580 8.580 7.800 0.780 RESID 628 (D): N 119.427 119.427 119.875 -0.448 RESID 628 (D): C 175.236 175.236 178.625 -3.389 RESID 628 (D): CA 57.490 57.490 57.840 -0.350 RESID 628 (D): CB 40.839 40.839 40.634 0.205 RESID 628 (D): H 7.762 7.762 7.766 -0.004 RESID 629 (Q): N 119.617 119.617 119.601 0.016 RESID 629 (Q): CA 58.891 58.891 59.013 -0.122 RESID 629 (Q): CB 27.688 27.688 28.824 -1.136 RESID 629 (Q): H 8.456 8.456 7.659 0.797 RESID 630 (Q): N 119.192 119.192 118.953 0.239 RESID 630 (Q): C 174.973 174.973 178.670 -3.697 RESID 630 (Q): CA 59.140 59.140 59.188 -0.048 RESID 630 (Q): CB 27.563 27.563 28.576 -1.013 RESID 630 (Q): H 8.548 8.548 7.996 0.552 RESID 631 (K): N 118.024 118.024 120.273 -2.249 RESID 631 (K): C 176.222 176.222 179.364 -3.142 RESID 631 (K): CA 59.409 59.409 58.764 0.645 RESID 631 (K): CB 31.684 31.684 32.084 -0.400 RESID 631 (K): H 7.722 7.722 7.998 -0.276 RESID 632 (R): N 118.369 118.369 119.600 -1.231 RESID 632 (R): C 176.156 176.156 178.989 -2.833 RESID 632 (R): CA 59.409 59.409 58.972 0.437 RESID 632 (R): CB 29.624 29.624 29.752 -0.128 RESID 632 (R): H 7.773 7.773 7.977 -0.204 RESID 633 (E): N 119.542 119.542 119.899 -0.357 RESID 633 (E): C 175.883 175.883 179.340 -3.457 RESID 633 (E): CA 59.014 59.014 59.052 -0.038 RESID 633 (E): CB 28.284 28.284 29.300 -1.016 RESID 633 (E): H 8.391 8.391 7.669 0.722 RESID 634 (I): N 119.324 119.324 120.602 -1.278 RESID 634 (I): C 174.437 174.437 177.908 -3.471 RESID 634 (I): CA 63.516 63.516 65.272 -1.756 RESID 634 (I): CB 35.626 35.626 37.940 -2.314 RESID 634 (I): H 8.363 8.363 7.850 0.513 RESID 635 (K): N 119.273 119.273 119.509 -0.236 RESID 635 (K): C 176.397 176.397 178.781 -2.384 RESID 635 (K): CA 59.858 59.858 59.964 -0.106 RESID 635 (K): CB 31.484 31.484 32.143 -0.659 RESID 635 (K): H 7.844 7.844 7.910 -0.066 RESID 636 (Q): N 119.213 119.213 119.950 -0.737 RESID 636 (Q): C 175.532 175.532 178.517 -2.985 RESID 636 (Q): CA 58.878 58.878 58.825 0.053 RESID 636 (Q): CB 27.688 27.688 28.417 -0.729 RESID 636 (Q): H 7.894 7.894 7.896 -0.002 RESID 637 (L): N 121.234 121.234 120.794 0.440 RESID 637 (L): C 175.937 175.937 179.272 -3.335 RESID 637 (L): CA 58.486 58.486 57.641 0.845 RESID 637 (L): CB 41.412 41.412 42.098 -0.686 RESID 637 (L): H 8.093 8.093 7.575 0.518 RESID 638 (L): N 118.970 118.970 118.744 0.226 RESID 638 (L): C 176.912 176.912 178.877 -1.965 RESID 638 (L): CA 58.051 58.051 58.446 -0.395 RESID 638 (L): CB 40.846 40.846 41.533 -0.687 RESID 638 (L): H 8.795 8.795 7.828 0.967 RESID 639 (S): N 115.296 115.296 114.515 0.781 RESID 639 (S): C 174.130 174.130 176.691 -2.561 RESID 639 (S): CA 61.609 61.609 61.308 0.301 RESID 639 (S): CB 62.457 62.457 62.696 -0.239 RESID 639 (S): H 8.145 8.145 8.015 0.130 RESID 640 (E): N 122.437 122.437 123.304 -0.867 RESID 640 (E): C 176.529 176.529 178.679 -2.150 RESID 640 (E): CA 59.157 59.157 58.949 0.208 RESID 640 (E): CB 28.003 28.003 29.732 -1.729 RESID 640 (E): H 8.123 8.123 7.615 0.508 RESID 641 (L): N 121.845 121.845 120.683 1.162 RESID 641 (L): C 175.718 175.718 178.812 -3.094 RESID 641 (L): CA 58.037 58.037 57.815 0.222 RESID 641 (L): CB 40.591 40.591 42.170 -1.579 RESID 641 (L): H 8.663 8.663 8.261 0.402 RESID 642 (D): N 120.749 120.749 118.860 1.889 RESID 642 (D): C 175.587 175.587 178.805 -3.218 RESID 642 (D): CA 57.772 57.772 57.303 0.469 RESID 642 (D): CB 40.312 40.312 40.546 -0.234 RESID 642 (D): H 8.527 8.527 8.021 0.506 RESID 643 (E): N 119.649 119.649 119.624 0.025 RESID 643 (E): C 175.619 175.619 178.720 -3.101 RESID 643 (E): CA 58.956 58.956 59.769 -0.813 RESID 643 (E): CB 28.236 28.236 29.766 -1.530 RESID 643 (E): H 8.035 8.035 7.690 0.345 RESID 644 (E): N 118.804 118.804 119.489 -0.685 RESID 644 (E): C 176.102 176.102 178.958 -2.856 RESID 644 (E): CA 58.867 58.867 59.201 -0.334 RESID 644 (E): CB 27.909 27.909 29.578 -1.669 RESID 644 (E): H 8.024 8.024 7.803 0.221 RESID 645 (K): N 118.824 118.824 118.819 0.005 RESID 645 (K): C 176.848 176.848 178.946 -2.098 RESID 645 (K): CA 60.234 60.234 59.636 0.598 RESID 645 (K): CB 31.593 31.593 32.345 -0.752 RESID 645 (K): H 7.889 7.889 7.733 0.156 RESID 646 (K): N 119.745 119.745 119.951 -0.206 RESID 646 (K): C 176.933 176.933 179.113 -2.180 RESID 646 (K): CA 60.264 60.264 58.978 1.286 RESID 646 (K): CB 31.437 31.437 32.152 -0.715 RESID 646 (K): H 8.042 8.042 7.555 0.487 RESID 647 (I): N 119.713 119.713 119.379 0.334 RESID 647 (I): C 175.433 175.433 178.200 -2.767 RESID 647 (I): CA 64.886 64.886 64.779 0.107 RESID 647 (I): CB 37.714 37.714 37.632 0.082 RESID 647 (I): H 8.038 8.038 7.530 0.507 RESID 648 (R): N 120.784 120.784 120.426 0.358 RESID 648 (R): C 174.721 174.721 178.769 -4.048 RESID 648 (R): CA 60.218 60.218 59.474 0.744 RESID 648 (R): H 8.121 8.121 8.116 0.005 RESID 649 (L): N 121.582 121.582 119.814 1.768 RESID 649 (L): C 176.573 176.573 179.277 -2.704 RESID 649 (L): CA 58.047 58.047 58.562 -0.515 RESID 649 (L): CB 40.730 40.730 41.917 -1.187 RESID 649 (L): H 8.613 8.613 8.179 0.434 RESID 650 (R): N 119.686 119.686 118.480 1.206 RESID 650 (R): C 175.992 175.992 178.987 -2.995 RESID 650 (R): CA 59.145 59.145 59.287 -0.142 RESID 650 (R): CB 28.829 28.829 29.941 -1.112 RESID 650 (R): H 7.644 7.644 7.537 0.107 RESID 651 (L): N 121.140 121.140 121.982 -0.842 RESID 651 (L): C 175.433 175.433 178.826 -3.393 RESID 651 (L): CA 57.772 57.772 58.004 -0.232 RESID 651 (L): CB 41.644 41.644 41.913 -0.268 RESID 651 (L): H 8.175 8.175 7.742 0.433 RESID 652 (Q): N 118.409 118.409 118.386 0.023 RESID 652 (Q): C 175.160 175.160 178.807 -3.647 RESID 652 (Q): CA 59.020 59.020 59.059 -0.038 RESID 652 (Q): CB 28.517 28.517 28.640 -0.123 RESID 652 (Q): H 8.686 8.686 7.762 0.924 RESID 653 (M): N 118.707 118.707 117.396 1.311 RESID 653 (M): C 175.247 175.247 178.523 -3.276 RESID 653 (M): CA 60.242 60.242 57.632 2.610 RESID 653 (M): CB 31.589 31.589 31.904 -0.315 RESID 653 (M): H 7.883 7.883 7.550 0.333 RESID 654 (E): N 119.578 119.578 121.048 -1.470 RESID 654 (E): C 176.277 176.277 178.867 -2.590 RESID 654 (E): CA 59.145 59.145 59.914 -0.769 RESID 654 (E): CB 28.818 28.818 29.799 -0.981 RESID 654 (E): H 8.080 8.080 7.711 0.369 RESID 655 (V): N 119.714 119.714 118.996 0.718 RESID 655 (V): C 174.218 174.218 178.112 -3.894 RESID 655 (V): CA 67.083 67.083 66.527 0.556 RESID 655 (V): CB 30.702 30.702 31.362 -0.660 RESID 655 (V): H 8.620 8.620 7.851 0.769 RESID 656 (N): N 119.340 119.340 118.698 0.642 RESID 656 (N): CA 56.151 56.151 56.685 -0.534 RESID 656 (N): CB 37.274 37.274 38.377 -1.103 RESID 656 (N): H 8.353 8.353 7.969 0.384 RESID 657 (D): N 121.097 121.097 120.449 0.648 RESID 657 (D): C 176.091 176.091 178.084 -1.993 RESID 657 (D): CA 57.510 57.510 57.832 -0.322 RESID 657 (D): CB 39.460 39.460 41.079 -1.619 RESID 657 (D): H 8.103 8.103 7.673 0.430 RESID 658 (I): N 122.946 122.946 119.828 3.118 RESID 658 (I): C 174.218 174.218 177.174 -2.956 RESID 658 (I): CA 65.171 65.171 64.083 1.088 RESID 658 (I): CB 37.547 37.547 38.074 -0.527 RESID 658 (I): H 8.099 8.099 7.749 0.350 RESID 659 (K): N 118.621 118.621 120.698 -2.077 RESID 659 (K): C 176.255 176.255 178.593 -2.338 RESID 659 (K): CA 60.204 60.204 59.574 0.630 RESID 659 (K): CB 31.486 31.486 32.254 -0.768 RESID 659 (K): H 8.428 8.428 7.947 0.481 RESID 660 (K): N 117.734 117.734 119.307 -1.573 RESID 660 (K): C 175.806 175.806 178.913 -3.107 RESID 660 (K): CA 58.869 58.869 59.253 -0.384 RESID 660 (K): CB 31.618 31.618 32.573 -0.955 RESID 660 (K): H 7.809 7.809 7.785 0.024 RESID 661 (A): N 122.152 122.152 121.500 0.652 RESID 661 (A): C 176.744 176.744 179.348 -2.604 RESID 661 (A): CA 54.060 54.060 54.730 -0.670 RESID 661 (A): CB 17.727 17.727 18.456 -0.730 RESID 661 (A): H 7.758 7.758 7.693 0.065 RESID 662 (L): N 117.559 117.559 119.414 -1.855 RESID 662 (L): C 174.864 174.864 178.696 -3.832 RESID 662 (L): CA 56.138 56.138 57.763 -1.625 RESID 662 (L): CB 41.646 41.646 42.138 -0.492 RESID 662 (L): H 7.898 7.898 8.125 -0.227 RESID 663 (Q): N 117.521 117.521 118.298 -0.777 RESID 663 (Q): C 173.002 173.002 177.674 -4.672 RESID 663 (Q): CA 56.399 56.399 58.159 -1.760 RESID 663 (Q): CB 28.458 28.458 29.029 -0.571 RESID 663 (Q): H 7.711 7.711 7.936 -0.225 RESID 664 (S): N 115.466 115.466 114.531 0.935 RESID 664 (S): C 170.285 170.285 174.788 -4.503 RESID 664 (S): CA 58.598 58.598 60.196 -1.598 RESID 664 (S): CB 63.777 63.777 63.725 0.052 RESID 664 (S): H 7.891 7.891 7.712 0.179 N HA C CA CB H RESID 594 (E): -3.403 ----- -3.799 -1.321 -0.353 -0.210 RESID 595 (G): -1.527 ----- -3.713 -0.271 ----- -0.300 RESID 596 (K): -0.015 ----- -2.866 0.268 -2.648 0.459 RESID 597 (P): ----- ----- -2.058 0.157 -0.202 ----- RESID 598 (K): -0.008 ----- -1.977 -0.175 -2.331 0.074 RESID 599 (M): -1.295 ----- -2.586 -0.538 -1.381 -0.459 RESID 600 (E): 1.764 ----- -3.467 -2.754 -0.790 -0.262 RESID 601 (P): ----- ----- -1.939 0.257 -0.246 ----- RESID 602 (A): -3.155 ----- -1.171 0.739 -0.388 -0.043 RESID 603 (A): -2.870 ----- -2.186 1.435 -1.795 0.385 RESID 604 (S): -2.484 ----- -4.522 -2.632 0.291 -0.550 RESID 605 (S): 2.643 ----- -4.440 -1.525 0.533 0.110 RESID 606 (Q): 1.387 ----- -3.967 -0.643 -0.487 -0.031 RESID 607 (A): 1.128 ----- -2.444 -0.459 -0.715 -0.192 RESID 608 (A): 0.319 ----- -2.086 -0.616 -0.085 0.375 RESID 609 (V): -0.146 ----- -3.617 0.155 -0.236 0.590 RESID 610 (E): -0.178 ----- -2.654 -0.843 -0.762 0.460 RESID 611 (E): -0.681 ----- -3.079 -0.282 -1.329 0.617 RESID 612 (L): 0.651 ----- -3.584 0.031 -0.116 0.271 RESID 613 (R): 0.109 ----- -2.164 -0.249 -0.875 0.738 RESID 614 (T): 2.934 ----- -3.397 -0.046 -0.145 0.282 RESID 615 (Q): -0.455 ----- -2.371 0.305 -0.470 0.568 RESID 616 (V): -0.685 ----- -4.107 0.755 -0.587 0.247 RESID 617 (R): 0.960 ----- -2.415 0.189 -0.662 0.002 RESID 618 (E): 0.134 ----- -2.939 0.049 -1.124 0.463 RESID 619 (L): -1.308 ----- -3.235 -0.487 -1.072 0.313 RESID 620 (R): -0.396 ----- -3.461 0.409 -1.009 0.680 RESID 621 (S): -0.109 ----- -2.411 0.178 -0.295 0.315 RESID 622 (I): 0.407 ----- -2.139 -0.160 -0.482 0.714 RESID 623 (I): 1.658 ----- -3.800 -0.273 0.100 0.793 RESID 624 (E): -0.323 ----- -2.599 -0.539 -1.649 0.584 RESID 625 (T): 3.097 ----- -3.336 0.719 -0.484 0.329 RESID 626 (M): 1.630 ----- -2.877 0.007 0.349 0.045 RESID 627 (K): 0.363 ----- -2.995 0.091 -0.169 0.780 RESID 628 (D): -0.448 ----- -3.389 -0.350 0.205 -0.004 RESID 629 (Q): 0.016 ----- ----- -0.122 -1.136 0.797 RESID 630 (Q): 0.239 ----- -3.697 -0.048 -1.013 0.552 RESID 631 (K): -2.249 ----- -3.142 0.645 -0.400 -0.276 RESID 632 (R): -1.231 ----- -2.833 0.437 -0.128 -0.204 RESID 633 (E): -0.357 ----- -3.457 -0.038 -1.016 0.722 RESID 634 (I): -1.278 ----- -3.471 -1.756 -2.314 0.513 RESID 635 (K): -0.236 ----- -2.384 -0.106 -0.659 -0.066 RESID 636 (Q): -0.737 ----- -2.985 0.053 -0.729 -0.002 RESID 637 (L): 0.440 ----- -3.335 0.845 -0.686 0.518 RESID 638 (L): 0.226 ----- -1.965 -0.395 -0.687 0.967 RESID 639 (S): 0.781 ----- -2.561 0.301 -0.239 0.130 RESID 640 (E): -0.867 ----- -2.150 0.208 -1.729 0.508 RESID 641 (L): 1.162 ----- -3.094 0.222 -1.579 0.402 RESID 642 (D): 1.889 ----- -3.218 0.469 -0.234 0.506 RESID 643 (E): 0.025 ----- -3.101 -0.813 -1.530 0.345 RESID 644 (E): -0.685 ----- -2.856 -0.334 -1.669 0.221 RESID 645 (K): 0.005 ----- -2.098 0.598 -0.752 0.156 RESID 646 (K): -0.206 ----- -2.180 1.286 -0.715 0.487 RESID 647 (I): 0.334 ----- -2.767 0.107 0.082 0.507 RESID 648 (R): 0.358 ----- -4.048 0.744 ----- 0.005 RESID 649 (L): 1.768 ----- -2.704 -0.515 -1.187 0.434 RESID 650 (R): 1.206 ----- -2.995 -0.142 -1.112 0.107 RESID 651 (L): -0.842 ----- -3.393 -0.232 -0.268 0.433 RESID 652 (Q): 0.023 ----- -3.647 -0.038 -0.123 0.924 RESID 653 (M): 1.311 ----- -3.276 2.610 -0.315 0.333 RESID 654 (E): -1.470 ----- -2.590 -0.769 -0.981 0.369 RESID 655 (V): 0.718 ----- -3.894 0.556 -0.660 0.769 RESID 656 (N): 0.642 ----- ----- -0.534 -1.103 0.384 RESID 657 (D): 0.648 ----- -1.993 -0.322 -1.619 0.430 RESID 658 (I): 3.118 ----- -2.956 1.088 -0.527 0.350 RESID 659 (K): -2.077 ----- -2.338 0.630 -0.768 0.481 RESID 660 (K): -1.573 ----- -3.107 -0.384 -0.955 0.024 RESID 661 (A): 0.652 ----- -2.604 -0.670 -0.730 0.065 RESID 662 (L): -1.855 ----- -3.832 -1.625 -0.492 -0.227 RESID 663 (Q): -0.777 ----- -4.672 -1.760 -0.571 -0.225 RESID 664 (S): 0.935 ----- -4.503 -1.598 0.052 0.179 DATA CS_STAT_INFO N RMS: 1.380 ppm Count: 70 Average Difference: 0.027 +/- 1.390 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.085 ppm Count: 70 Average Difference: 2.999 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 72 Average Difference: 0.135 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 70 Average Difference: 0.749 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 70 Average Difference: -0.286 +/- 0.341 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 121.847 0.938 RESID 593 (M): C 172.571 172.571 177.226 -4.655 RESID 593 (M): CA 55.315 55.315 55.363 -0.048 RESID 593 (M): CB 32.362 32.362 34.418 -2.056 RESID 593 (M): H 8.561 8.561 8.401 0.160 RESID 594 (E): N 122.917 122.917 119.732 3.185 RESID 594 (E): C 173.462 173.462 176.856 -3.394 RESID 594 (E): CA 56.350 56.350 59.278 -2.928 RESID 594 (E): CB 29.674 29.674 29.997 -0.323 RESID 594 (E): H 8.539 8.539 9.073 -0.534 RESID 595 (G): N 109.978 109.978 106.538 3.440 RESID 595 (G): C 170.285 170.285 173.638 -3.353 RESID 595 (G): CA 44.822 44.822 44.812 0.010 RESID 595 (G): H 8.387 8.387 7.849 0.538 RESID 596 (K): N 121.849 121.849 119.992 1.857 RESID 596 (K): C 171.403 171.403 174.801 -3.398 RESID 596 (K): CA 53.942 53.942 56.049 -2.107 RESID 596 (K): CB 31.959 31.959 31.217 0.742 RESID 596 (K): H 8.137 8.137 8.254 -0.117 RESID 597 (P): C 173.560 173.560 176.624 -3.064 RESID 597 (P): CA 62.855 62.855 63.827 -0.972 RESID 597 (P): CB 32.387 32.387 32.279 0.108 RESID 598 (K): N 121.659 121.659 117.425 4.234 RESID 598 (K): C 173.209 173.209 176.273 -3.064 RESID 598 (K): CA 56.286 56.286 55.397 0.889 RESID 598 (K): CB 32.387 32.387 31.332 1.055 RESID 598 (K): H 8.382 8.382 8.011 0.371 RESID 599 (M): N 121.884 121.884 119.414 2.470 RESID 599 (M): C 172.476 172.476 176.705 -4.229 RESID 599 (M): CA 55.038 55.038 57.120 -2.082 RESID 599 (M): CB 32.708 32.708 32.922 -0.214 RESID 599 (M): H 8.321 8.321 8.397 -0.076 RESID 600 (E): N 124.028 124.028 120.412 3.616 RESID 600 (E): C 171.293 171.293 174.745 -3.452 RESID 600 (E): CA 53.952 53.952 53.932 0.020 RESID 600 (E): CB 28.933 28.933 30.408 -1.475 RESID 600 (E): H 8.456 8.456 8.122 0.334 RESID 601 (P): C 173.683 173.683 175.878 -2.195 RESID 601 (P): CA 63.104 63.104 62.374 0.730 RESID 601 (P): CB 31.571 31.571 32.617 -1.046 RESID 602 (A): N 123.810 123.810 122.409 1.401 RESID 602 (A): C 174.973 174.973 178.035 -3.062 RESID 602 (A): CA 52.579 52.579 52.136 0.443 RESID 602 (A): CB 18.396 18.396 19.632 -1.236 RESID 602 (A): H 8.446 8.446 8.029 0.417 RESID 603 (A): N 123.060 123.060 124.814 -1.754 RESID 603 (A): C 174.957 174.957 178.213 -3.256 RESID 603 (A): CA 52.831 52.831 54.028 -1.197 RESID 603 (A): CB 18.511 18.511 19.047 -0.536 RESID 603 (A): H 8.331 8.331 8.293 0.038 RESID 604 (S): N 113.944 113.944 112.332 1.612 RESID 604 (S): C 172.290 172.290 176.083 -3.793 RESID 604 (S): CA 58.565 58.565 56.978 1.587 RESID 604 (S): CB 63.553 63.553 64.320 -0.767 RESID 604 (S): H 8.191 8.191 8.097 0.094 RESID 605 (S): N 118.421 118.421 121.884 -3.463 RESID 605 (S): C 172.251 172.251 176.270 -4.019 RESID 605 (S): CA 59.674 59.674 61.702 -2.027 RESID 605 (S): CB 63.467 63.467 63.188 0.279 RESID 605 (S): H 8.442 8.442 8.848 -0.406 RESID 606 (Q): N 121.762 121.762 121.193 0.569 RESID 606 (Q): C 174.393 174.393 177.657 -3.264 RESID 606 (Q): CA 57.781 57.781 58.780 -0.999 RESID 606 (Q): CB 27.901 27.901 28.624 -0.723 RESID 606 (Q): H 8.361 8.361 7.907 0.454 RESID 607 (A): N 122.525 122.525 121.884 0.641 RESID 607 (A): C 176.737 176.737 179.304 -2.567 RESID 607 (A): CA 54.398 54.398 54.719 -0.321 RESID 607 (A): CB 17.591 17.591 18.100 -0.509 RESID 607 (A): H 8.189 8.189 7.596 0.593 RESID 608 (A): N 121.011 121.011 121.571 -0.560 RESID 608 (A): C 177.306 177.306 179.811 -2.505 RESID 608 (A): CA 54.499 54.499 55.162 -0.663 RESID 608 (A): CB 18.152 18.152 18.331 -0.179 RESID 608 (A): H 8.054 8.054 7.910 0.144 RESID 609 (V): N 117.809 117.809 118.063 -0.254 RESID 609 (V): C 174.481 174.481 178.141 -3.660 RESID 609 (V): CA 66.272 66.272 66.842 -0.570 RESID 609 (V): CB 30.991 30.991 31.329 -0.338 RESID 609 (V): H 7.884 7.884 7.564 0.320 RESID 610 (E): N 119.578 119.578 120.277 -0.699 RESID 610 (E): C 176.189 176.189 179.075 -2.886 RESID 610 (E): CA 58.981 58.981 59.900 -0.919 RESID 610 (E): CB 28.249 28.249 29.435 -1.186 RESID 610 (E): H 8.050 8.050 8.071 -0.021 RESID 611 (E): N 119.896 119.896 119.933 -0.037 RESID 611 (E): C 176.102 176.102 179.259 -3.157 RESID 611 (E): CA 59.065 59.065 58.641 0.424 RESID 611 (E): CB 28.407 28.407 29.683 -1.276 RESID 611 (E): H 8.084 8.084 8.118 -0.034 RESID 612 (L): N 120.255 120.255 120.911 -0.656 RESID 612 (L): C 175.499 175.499 178.585 -3.086 RESID 612 (L): CA 57.766 57.766 57.519 0.247 RESID 612 (L): CB 41.673 41.673 41.016 0.657 RESID 612 (L): H 7.890 7.890 7.913 -0.023 RESID 613 (R): N 119.566 119.566 119.003 0.563 RESID 613 (R): C 176.375 176.375 178.819 -2.444 RESID 613 (R): CA 60.238 60.238 58.928 1.310 RESID 613 (R): CB 29.383 29.383 29.930 -0.547 RESID 613 (R): H 8.664 8.664 8.303 0.361 RESID 614 (T): N 116.563 116.563 112.855 3.708 RESID 614 (T): C 173.276 173.276 176.832 -3.556 RESID 614 (T): CA 66.523 66.523 66.136 0.387 RESID 614 (T): CB 68.157 68.157 68.256 -0.099 RESID 614 (T): H 8.094 8.094 7.772 0.322 RESID 615 (Q): N 121.133 121.133 121.847 -0.714 RESID 615 (Q): C 176.025 176.025 178.457 -2.432 RESID 615 (Q): CA 59.149 59.149 59.253 -0.104 RESID 615 (Q): CB 28.249 28.249 28.924 -0.674 RESID 615 (Q): H 8.130 8.130 7.782 0.348 RESID 616 (V): N 119.974 119.974 119.008 0.966 RESID 616 (V): C 174.130 174.130 178.509 -4.379 RESID 616 (V): CA 67.172 67.172 65.616 1.556 RESID 616 (V): CB 30.864 30.864 30.633 0.232 RESID 616 (V): H 8.663 8.663 7.892 0.771 RESID 617 (R): N 120.178 120.178 120.118 0.060 RESID 617 (R): C 176.463 176.463 178.718 -2.255 RESID 617 (R): CA 59.903 59.903 59.313 0.590 RESID 617 (R): CB 29.226 29.226 29.626 -0.400 RESID 617 (R): H 7.942 7.942 7.913 0.029 RESID 618 (E): N 120.055 120.055 119.403 0.652 RESID 618 (E): C 176.091 176.091 179.224 -3.133 RESID 618 (E): CA 59.107 59.107 59.480 -0.373 RESID 618 (E): CB 28.470 28.470 29.475 -1.005 RESID 618 (E): H 8.206 8.206 7.639 0.567 RESID 619 (L): N 119.596 119.596 120.362 -0.766 RESID 619 (L): C 175.412 175.412 178.620 -3.208 RESID 619 (L): CA 57.792 57.792 57.175 0.617 RESID 619 (L): CB 41.028 41.028 41.913 -0.884 RESID 619 (L): H 8.339 8.339 7.730 0.609 RESID 620 (R): N 118.253 118.253 119.421 -1.168 RESID 620 (R): C 175.160 175.160 178.807 -3.647 RESID 620 (R): CA 59.949 59.949 59.392 0.556 RESID 620 (R): CB 29.042 29.042 29.770 -0.728 RESID 620 (R): H 8.405 8.405 8.146 0.259 RESID 621 (S): N 114.318 114.318 115.309 -0.991 RESID 621 (S): C 174.152 174.152 176.777 -2.625 RESID 621 (S): CA 61.594 61.594 62.076 -0.482 RESID 621 (S): CB 62.577 62.577 62.986 -0.409 RESID 621 (S): H 7.862 7.862 7.635 0.227 RESID 622 (I): N 123.691 123.691 122.061 1.630 RESID 622 (I): C 175.893 175.893 177.866 -1.973 RESID 622 (I): CA 65.332 65.332 65.146 0.186 RESID 622 (I): CB 37.774 37.774 37.881 -0.107 RESID 622 (I): H 8.331 8.331 7.305 1.026 RESID 623 (I): N 121.094 121.094 121.051 0.043 RESID 623 (I): C 174.404 174.404 177.821 -3.417 RESID 623 (I): CA 65.140 65.140 66.091 -0.951 RESID 623 (I): CB 37.267 37.267 37.639 -0.372 RESID 623 (I): H 8.351 8.351 7.933 0.418 RESID 624 (E): N 119.352 119.352 119.657 -0.305 RESID 624 (E): C 176.485 176.485 179.251 -2.766 RESID 624 (E): CA 59.415 59.415 60.193 -0.778 RESID 624 (E): CB 28.203 28.203 29.553 -1.350 RESID 624 (E): H 8.251 8.251 7.744 0.507 RESID 625 (T): N 116.447 116.447 116.140 0.307 RESID 625 (T): C 173.560 173.560 176.805 -3.245 RESID 625 (T): CA 66.507 66.507 66.824 -0.317 RESID 625 (T): CB 68.259 68.259 68.705 -0.446 RESID 625 (T): H 8.202 8.202 7.910 0.292 RESID 626 (M): N 122.740 122.740 121.094 1.646 RESID 626 (M): C 175.444 175.444 177.442 -1.998 RESID 626 (M): CA 59.415 59.415 58.927 0.488 RESID 626 (M): CB 32.915 32.915 32.608 0.307 RESID 626 (M): H 8.495 8.495 8.450 0.045 RESID 627 (K): N 120.543 120.543 120.177 0.366 RESID 627 (K): C 176.080 176.080 178.875 -2.795 RESID 627 (K): CA 59.971 59.971 60.013 -0.042 RESID 627 (K): CB 31.955 31.955 32.179 -0.224 RESID 627 (K): H 8.580 8.580 8.089 0.491 RESID 628 (D): N 119.427 119.427 119.138 0.289 RESID 628 (D): C 175.236 175.236 178.700 -3.464 RESID 628 (D): CA 57.490 57.490 57.191 0.299 RESID 628 (D): CB 40.839 40.839 40.741 0.098 RESID 628 (D): H 7.762 7.762 7.999 -0.237 RESID 629 (Q): N 119.617 119.617 119.404 0.213 RESID 629 (Q): CA 58.891 58.891 59.411 -0.520 RESID 629 (Q): CB 27.688 27.688 28.953 -1.265 RESID 629 (Q): H 8.456 8.456 7.776 0.680 RESID 630 (Q): N 119.192 119.192 117.932 1.260 RESID 630 (Q): C 174.973 174.973 178.775 -3.802 RESID 630 (Q): CA 59.140 59.140 58.400 0.740 RESID 630 (Q): CB 27.563 27.563 28.362 -0.799 RESID 630 (Q): H 8.548 8.548 8.017 0.531 RESID 631 (K): N 118.024 118.024 120.722 -2.698 RESID 631 (K): C 176.222 176.222 179.336 -3.114 RESID 631 (K): CA 59.409 59.409 59.529 -0.120 RESID 631 (K): CB 31.684 31.684 32.348 -0.664 RESID 631 (K): H 7.722 7.722 7.693 0.029 RESID 632 (R): N 118.369 118.369 119.286 -0.917 RESID 632 (R): C 176.156 176.156 178.722 -2.566 RESID 632 (R): CA 59.409 59.409 59.876 -0.467 RESID 632 (R): CB 29.624 29.624 30.186 -0.562 RESID 632 (R): H 7.773 7.773 8.011 -0.238 RESID 633 (E): N 119.542 119.542 120.107 -0.565 RESID 633 (E): C 175.883 175.883 179.249 -3.366 RESID 633 (E): CA 59.014 59.014 59.599 -0.585 RESID 633 (E): CB 28.284 28.284 29.571 -1.287 RESID 633 (E): H 8.391 8.391 8.234 0.157 RESID 634 (I): N 119.324 119.324 116.551 2.773 RESID 634 (I): C 174.437 174.437 177.763 -3.326 RESID 634 (I): CA 63.516 63.516 64.875 -1.359 RESID 634 (I): CB 35.626 35.626 37.461 -1.835 RESID 634 (I): H 8.363 8.363 8.050 0.313 RESID 635 (K): N 119.273 119.273 120.445 -1.172 RESID 635 (K): C 176.397 176.397 179.309 -2.912 RESID 635 (K): CA 59.858 59.858 59.684 0.174 RESID 635 (K): CB 31.484 31.484 31.944 -0.460 RESID 635 (K): H 7.844 7.844 7.607 0.237 RESID 636 (Q): N 119.213 119.213 119.523 -0.310 RESID 636 (Q): C 175.532 175.532 178.574 -3.042 RESID 636 (Q): CA 58.878 58.878 59.087 -0.209 RESID 636 (Q): CB 27.688 27.688 28.632 -0.944 RESID 636 (Q): H 7.894 7.894 8.021 -0.127 RESID 637 (L): N 121.234 121.234 120.814 0.420 RESID 637 (L): C 175.937 175.937 179.322 -3.385 RESID 637 (L): CA 58.486 58.486 57.971 0.514 RESID 637 (L): CB 41.412 41.412 41.976 -0.564 RESID 637 (L): H 8.093 8.093 7.913 0.180 RESID 638 (L): N 118.970 118.970 119.487 -0.517 RESID 638 (L): C 176.912 176.912 179.057 -2.145 RESID 638 (L): CA 58.051 58.051 58.473 -0.422 RESID 638 (L): CB 40.846 40.846 41.758 -0.912 RESID 638 (L): H 8.795 8.795 7.888 0.907 RESID 639 (S): N 115.296 115.296 114.999 0.297 RESID 639 (S): C 174.130 174.130 177.254 -3.124 RESID 639 (S): CA 61.609 61.609 61.643 -0.034 RESID 639 (S): CB 62.457 62.457 62.544 -0.087 RESID 639 (S): H 8.145 8.145 7.778 0.367 RESID 640 (E): N 122.437 122.437 122.369 0.068 RESID 640 (E): C 176.529 176.529 179.268 -2.739 RESID 640 (E): CA 59.157 59.157 59.245 -0.088 RESID 640 (E): CB 28.003 28.003 29.687 -1.684 RESID 640 (E): H 8.123 8.123 7.678 0.445 RESID 641 (L): N 121.845 121.845 121.282 0.563 RESID 641 (L): C 175.718 175.718 178.411 -2.693 RESID 641 (L): CA 58.037 58.037 57.798 0.238 RESID 641 (L): CB 40.591 40.591 42.143 -1.552 RESID 641 (L): H 8.663 8.663 7.844 0.819 RESID 642 (D): N 120.749 120.749 119.743 1.006 RESID 642 (D): C 175.587 175.587 178.998 -3.411 RESID 642 (D): CA 57.772 57.772 57.948 -0.176 RESID 642 (D): CB 40.312 40.312 40.425 -0.113 RESID 642 (D): H 8.527 8.527 8.435 0.092 RESID 643 (E): N 119.649 119.649 119.304 0.345 RESID 643 (E): C 175.619 175.619 178.914 -3.295 RESID 643 (E): CA 58.956 58.956 59.560 -0.604 RESID 643 (E): CB 28.236 28.236 29.621 -1.385 RESID 643 (E): H 8.035 8.035 7.866 0.169 RESID 644 (E): N 118.804 118.804 119.653 -0.849 RESID 644 (E): C 176.102 176.102 179.057 -2.955 RESID 644 (E): CA 58.867 58.867 59.402 -0.535 RESID 644 (E): CB 27.909 27.909 29.626 -1.717 RESID 644 (E): H 8.024 8.024 7.774 0.250 RESID 645 (K): N 118.824 118.824 119.343 -0.519 RESID 645 (K): C 176.848 176.848 179.022 -2.174 RESID 645 (K): CA 60.234 60.234 59.234 1.000 RESID 645 (K): CB 31.593 31.593 32.495 -0.902 RESID 645 (K): H 7.889 7.889 7.711 0.178 RESID 646 (K): N 119.745 119.745 120.434 -0.689 RESID 646 (K): C 176.933 176.933 179.085 -2.152 RESID 646 (K): CA 60.264 60.264 59.792 0.472 RESID 646 (K): CB 31.437 31.437 32.375 -0.938 RESID 646 (K): H 8.042 8.042 7.617 0.425 RESID 647 (I): N 119.713 119.713 120.106 -0.393 RESID 647 (I): C 175.433 175.433 177.122 -1.689 RESID 647 (I): CA 64.886 64.886 63.984 0.902 RESID 647 (I): CB 37.714 37.714 38.164 -0.450 RESID 647 (I): H 8.038 8.038 7.759 0.279 RESID 648 (R): N 120.784 120.784 120.297 0.487 RESID 648 (R): C 174.721 174.721 178.838 -4.117 RESID 648 (R): CA 60.218 60.218 59.474 0.744 RESID 648 (R): H 8.121 8.121 7.679 0.442 RESID 649 (L): N 121.582 121.582 119.885 1.697 RESID 649 (L): C 176.573 176.573 179.115 -2.542 RESID 649 (L): CA 58.047 58.047 57.913 0.134 RESID 649 (L): CB 40.730 40.730 41.631 -0.901 RESID 649 (L): H 8.613 8.613 8.252 0.361 RESID 650 (R): N 119.686 119.686 118.228 1.458 RESID 650 (R): C 175.992 175.992 178.963 -2.971 RESID 650 (R): CA 59.145 59.145 58.133 1.012 RESID 650 (R): CB 28.829 28.829 29.437 -0.608 RESID 650 (R): H 7.644 7.644 7.508 0.136 RESID 651 (L): N 121.140 121.140 121.586 -0.446 RESID 651 (L): C 175.433 175.433 178.463 -3.030 RESID 651 (L): CA 57.772 57.772 57.516 0.256 RESID 651 (L): CB 41.644 41.644 41.760 -0.116 RESID 651 (L): H 8.175 8.175 7.719 0.456 RESID 652 (Q): N 118.409 118.409 118.186 0.223 RESID 652 (Q): C 175.160 175.160 178.685 -3.525 RESID 652 (Q): CA 59.020 59.020 59.078 -0.058 RESID 652 (Q): CB 28.517 28.517 28.368 0.149 RESID 652 (Q): H 8.686 8.686 7.738 0.948 RESID 653 (M): N 118.707 118.707 118.477 0.230 RESID 653 (M): C 175.247 175.247 178.104 -2.857 RESID 653 (M): CA 60.242 60.242 59.783 0.459 RESID 653 (M): CB 31.589 31.589 32.486 -0.897 RESID 653 (M): H 7.883 7.883 7.697 0.186 RESID 654 (E): N 119.578 119.578 119.387 0.191 RESID 654 (E): C 176.277 176.277 179.016 -2.739 RESID 654 (E): CA 59.145 59.145 59.522 -0.376 RESID 654 (E): CB 28.818 28.818 29.341 -0.523 RESID 654 (E): H 8.080 8.080 7.908 0.172 RESID 655 (V): N 119.714 119.714 119.319 0.395 RESID 655 (V): C 174.218 174.218 178.064 -3.846 RESID 655 (V): CA 67.083 67.083 66.752 0.331 RESID 655 (V): CB 30.702 30.702 31.258 -0.556 RESID 655 (V): H 8.620 8.620 7.812 0.808 RESID 656 (N): N 119.340 119.340 118.340 1.000 RESID 656 (N): CA 56.151 56.151 56.803 -0.652 RESID 656 (N): CB 37.274 37.274 38.432 -1.158 RESID 656 (N): H 8.353 8.353 7.975 0.378 RESID 657 (D): N 121.097 121.097 121.390 -0.293 RESID 657 (D): C 176.091 176.091 178.616 -2.525 RESID 657 (D): CA 57.510 57.510 57.258 0.252 RESID 657 (D): CB 39.460 39.460 40.926 -1.466 RESID 657 (D): H 8.103 8.103 7.873 0.230 RESID 658 (I): N 122.946 122.946 120.399 2.547 RESID 658 (I): C 174.218 174.218 178.016 -3.798 RESID 658 (I): CA 65.171 65.171 65.158 0.013 RESID 658 (I): CB 37.547 37.547 37.858 -0.312 RESID 658 (I): H 8.099 8.099 8.181 -0.082 RESID 659 (K): N 118.621 118.621 120.048 -1.427 RESID 659 (K): C 176.255 176.255 178.852 -2.597 RESID 659 (K): CA 60.204 60.204 59.897 0.307 RESID 659 (K): CB 31.486 31.486 32.233 -0.747 RESID 659 (K): H 8.428 8.428 8.144 0.284 RESID 660 (K): N 117.734 117.734 118.986 -1.252 RESID 660 (K): C 175.806 175.806 178.825 -3.019 RESID 660 (K): CA 58.869 58.869 59.175 -0.306 RESID 660 (K): CB 31.618 31.618 32.520 -0.902 RESID 660 (K): H 7.809 7.809 7.699 0.110 RESID 661 (A): N 122.152 122.152 122.445 -0.293 RESID 661 (A): C 176.744 176.744 179.499 -2.755 RESID 661 (A): CA 54.060 54.060 54.805 -0.745 RESID 661 (A): CB 17.727 17.727 18.557 -0.830 RESID 661 (A): H 7.758 7.758 7.907 -0.149 RESID 662 (L): N 117.559 117.559 119.201 -1.642 RESID 662 (L): C 174.864 174.864 178.795 -3.931 RESID 662 (L): CA 56.138 56.138 57.572 -1.434 RESID 662 (L): CB 41.646 41.646 42.164 -0.518 RESID 662 (L): H 7.898 7.898 8.073 -0.175 RESID 663 (Q): N 117.521 117.521 118.383 -0.862 RESID 663 (Q): C 173.002 173.002 177.781 -4.779 RESID 663 (Q): CA 56.399 56.399 57.964 -1.565 RESID 663 (Q): CB 28.458 28.458 28.902 -0.444 RESID 663 (Q): H 7.711 7.711 7.914 -0.203 RESID 664 (S): N 115.466 115.466 114.078 1.388 RESID 664 (S): C 170.285 170.285 175.385 -5.100 RESID 664 (S): CA 58.598 58.598 59.293 -0.695 RESID 664 (S): CB 63.777 63.777 63.705 0.072 RESID 664 (S): H 7.891 7.891 8.058 -0.167 N HA C CA CB H RESID 594 (E): 3.185 ----- -3.394 -2.928 -0.323 -0.534 RESID 595 (G): 3.440 ----- -3.353 0.010 ----- 0.538 RESID 596 (K): 1.857 ----- -3.398 -2.107 0.742 -0.117 RESID 597 (P): ----- ----- -3.064 -0.972 0.108 ----- RESID 598 (K): 4.234 ----- -3.064 0.889 1.055 0.371 RESID 599 (M): 2.470 ----- -4.229 -2.082 -0.214 -0.076 RESID 600 (E): 3.616 ----- -3.452 0.020 -1.475 0.334 RESID 601 (P): ----- ----- -2.195 0.730 -1.046 ----- RESID 602 (A): 1.401 ----- -3.062 0.443 -1.236 0.417 RESID 603 (A): -1.754 ----- -3.256 -1.197 -0.536 0.038 RESID 604 (S): 1.612 ----- -3.793 1.587 -0.767 0.094 RESID 605 (S): -3.463 ----- -4.019 -2.027 0.279 -0.406 RESID 606 (Q): 0.569 ----- -3.264 -0.999 -0.723 0.454 RESID 607 (A): 0.641 ----- -2.567 -0.321 -0.509 0.593 RESID 608 (A): -0.560 ----- -2.505 -0.663 -0.179 0.144 RESID 609 (V): -0.254 ----- -3.660 -0.570 -0.338 0.320 RESID 610 (E): -0.699 ----- -2.886 -0.919 -1.186 -0.021 RESID 611 (E): -0.037 ----- -3.157 0.424 -1.276 -0.034 RESID 612 (L): -0.656 ----- -3.086 0.247 0.657 -0.023 RESID 613 (R): 0.563 ----- -2.444 1.310 -0.547 0.361 RESID 614 (T): 3.708 ----- -3.556 0.387 -0.099 0.322 RESID 615 (Q): -0.714 ----- -2.432 -0.104 -0.674 0.348 RESID 616 (V): 0.966 ----- -4.379 1.556 0.232 0.771 RESID 617 (R): 0.060 ----- -2.255 0.590 -0.400 0.029 RESID 618 (E): 0.652 ----- -3.133 -0.373 -1.005 0.567 RESID 619 (L): -0.766 ----- -3.208 0.617 -0.884 0.609 RESID 620 (R): -1.168 ----- -3.647 0.556 -0.728 0.259 RESID 621 (S): -0.991 ----- -2.625 -0.482 -0.409 0.227 RESID 622 (I): 1.630 ----- -1.973 0.186 -0.107 1.026 RESID 623 (I): 0.043 ----- -3.417 -0.951 -0.372 0.418 RESID 624 (E): -0.305 ----- -2.766 -0.778 -1.350 0.507 RESID 625 (T): 0.307 ----- -3.245 -0.317 -0.446 0.292 RESID 626 (M): 1.646 ----- -1.998 0.488 0.307 0.045 RESID 627 (K): 0.366 ----- -2.795 -0.042 -0.224 0.491 RESID 628 (D): 0.289 ----- -3.464 0.299 0.098 -0.237 RESID 629 (Q): 0.213 ----- ----- -0.520 -1.265 0.680 RESID 630 (Q): 1.260 ----- -3.802 0.740 -0.799 0.531 RESID 631 (K): -2.698 ----- -3.114 -0.120 -0.664 0.029 RESID 632 (R): -0.917 ----- -2.566 -0.467 -0.562 -0.238 RESID 633 (E): -0.565 ----- -3.366 -0.585 -1.287 0.157 RESID 634 (I): 2.773 ----- -3.326 -1.359 -1.835 0.313 RESID 635 (K): -1.172 ----- -2.912 0.174 -0.460 0.237 RESID 636 (Q): -0.310 ----- -3.042 -0.209 -0.944 -0.127 RESID 637 (L): 0.420 ----- -3.385 0.514 -0.564 0.180 RESID 638 (L): -0.517 ----- -2.145 -0.422 -0.912 0.907 RESID 639 (S): 0.297 ----- -3.124 -0.034 -0.087 0.367 RESID 640 (E): 0.068 ----- -2.739 -0.088 -1.684 0.445 RESID 641 (L): 0.563 ----- -2.693 0.238 -1.552 0.819 RESID 642 (D): 1.006 ----- -3.411 -0.176 -0.113 0.092 RESID 643 (E): 0.345 ----- -3.295 -0.604 -1.385 0.169 RESID 644 (E): -0.849 ----- -2.955 -0.535 -1.717 0.250 RESID 645 (K): -0.519 ----- -2.174 1.000 -0.902 0.178 RESID 646 (K): -0.689 ----- -2.152 0.472 -0.938 0.425 RESID 647 (I): -0.393 ----- -1.689 0.902 -0.450 0.279 RESID 648 (R): 0.487 ----- -4.117 0.744 ----- 0.442 RESID 649 (L): 1.697 ----- -2.542 0.134 -0.901 0.361 RESID 650 (R): 1.458 ----- -2.971 1.012 -0.608 0.136 RESID 651 (L): -0.446 ----- -3.030 0.256 -0.116 0.456 RESID 652 (Q): 0.223 ----- -3.525 -0.058 0.149 0.948 RESID 653 (M): 0.230 ----- -2.857 0.459 -0.897 0.186 RESID 654 (E): 0.191 ----- -2.739 -0.376 -0.523 0.172 RESID 655 (V): 0.395 ----- -3.846 0.331 -0.556 0.808 RESID 656 (N): 1.000 ----- ----- -0.652 -1.158 0.378 RESID 657 (D): -0.293 ----- -2.525 0.252 -1.466 0.230 RESID 658 (I): 2.547 ----- -3.798 0.013 -0.312 -0.082 RESID 659 (K): -1.427 ----- -2.597 0.307 -0.747 0.284 RESID 660 (K): -1.252 ----- -3.019 -0.306 -0.902 0.110 RESID 661 (A): -0.293 ----- -2.755 -0.745 -0.830 -0.149 RESID 662 (L): -1.642 ----- -3.931 -1.434 -0.518 -0.175 RESID 663 (Q): -0.862 ----- -4.779 -1.565 -0.444 -0.203 RESID 664 (S): 1.388 ----- -5.100 -0.695 0.072 -0.167 DATA CS_STAT_INFO N RMS: 1.488 ppm Count: 70 Average Difference: -0.351 +/- 1.456 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.205 ppm Count: 70 Average Difference: 3.135 +/- 0.673 ppm DATA CS_STAT_INFO CA RMS: 0.861 ppm Count: 72 Average Difference: 0.152 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 70 Average Difference: 0.622 +/- 0.613 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 70 Average Difference: -0.253 +/- 0.316 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 118.444 4.341 RESID 593 (M): C 172.571 172.571 175.531 -2.960 RESID 593 (M): CA 55.315 55.315 55.049 0.266 RESID 593 (M): CB 32.362 32.362 35.046 -2.684 RESID 593 (M): H 8.561 8.561 7.810 0.751 RESID 594 (E): N 122.917 122.917 122.084 0.833 RESID 594 (E): C 173.462 173.462 176.606 -3.144 RESID 594 (E): CA 56.350 56.350 56.145 0.205 RESID 594 (E): CB 29.674 29.674 30.052 -0.378 RESID 594 (E): H 8.539 8.539 8.777 -0.239 RESID 595 (G): N 109.978 109.978 108.504 1.474 RESID 595 (G): C 170.285 170.285 173.930 -3.645 RESID 595 (G): CA 44.822 44.822 45.047 -0.225 RESID 595 (G): H 8.387 8.387 7.849 0.538 RESID 596 (K): N 121.849 121.849 117.792 4.057 RESID 596 (K): C 171.403 171.403 175.607 -4.204 RESID 596 (K): CA 53.942 53.942 56.222 -2.280 RESID 596 (K): CB 31.959 31.959 31.002 0.957 RESID 596 (K): H 8.137 8.137 8.346 -0.209 RESID 597 (P): C 173.560 173.560 176.043 -2.483 RESID 597 (P): CA 62.855 62.855 63.203 -0.348 RESID 597 (P): CB 32.387 32.387 32.264 0.123 RESID 598 (K): N 121.659 121.659 120.287 1.372 RESID 598 (K): C 173.209 173.209 175.136 -1.927 RESID 598 (K): CA 56.286 56.286 55.508 0.778 RESID 598 (K): CB 32.387 32.387 34.030 -1.643 RESID 598 (K): H 8.382 8.382 7.519 0.863 RESID 599 (M): N 121.884 121.884 122.315 -0.431 RESID 599 (M): C 172.476 172.476 175.469 -2.993 RESID 599 (M): CA 55.038 55.038 55.160 -0.122 RESID 599 (M): CB 32.708 32.708 34.933 -2.225 RESID 599 (M): H 8.321 8.321 8.401 -0.080 RESID 600 (E): N 124.028 124.028 125.328 -1.300 RESID 600 (E): C 171.293 171.293 175.230 -3.937 RESID 600 (E): CA 53.952 53.952 54.273 -0.321 RESID 600 (E): CB 28.933 28.933 29.446 -0.513 RESID 600 (E): H 8.456 8.456 8.536 -0.080 RESID 601 (P): C 173.683 173.683 176.642 -2.959 RESID 601 (P): CA 63.104 63.104 63.288 -0.184 RESID 601 (P): CB 31.571 31.571 32.052 -0.481 RESID 602 (A): N 123.810 123.810 123.026 0.784 RESID 602 (A): C 174.973 174.973 177.531 -2.558 RESID 602 (A): CA 52.579 52.579 51.968 0.611 RESID 602 (A): CB 18.396 18.396 19.171 -0.775 RESID 602 (A): H 8.446 8.446 7.688 0.758 RESID 603 (A): N 123.060 123.060 127.067 -4.007 RESID 603 (A): C 174.957 174.957 177.436 -2.479 RESID 603 (A): CA 52.831 52.831 53.061 -0.230 RESID 603 (A): CB 18.511 18.511 19.072 -0.561 RESID 603 (A): H 8.331 8.331 8.446 -0.115 RESID 604 (S): N 113.944 113.944 113.841 0.103 RESID 604 (S): C 172.290 172.290 175.596 -3.306 RESID 604 (S): CA 58.565 58.565 57.679 0.886 RESID 604 (S): CB 63.553 63.553 64.475 -0.922 RESID 604 (S): H 8.191 8.191 7.781 0.410 RESID 605 (S): N 118.421 118.421 119.366 -0.945 RESID 605 (S): C 172.251 172.251 176.679 -4.428 RESID 605 (S): CA 59.674 59.674 61.871 -2.197 RESID 605 (S): CB 63.467 63.467 63.059 0.408 RESID 605 (S): H 8.442 8.442 8.944 -0.502 RESID 606 (Q): N 121.762 121.762 120.937 0.825 RESID 606 (Q): C 174.393 174.393 177.972 -3.579 RESID 606 (Q): CA 57.781 57.781 58.206 -0.425 RESID 606 (Q): CB 27.901 27.901 28.309 -0.409 RESID 606 (Q): H 8.361 8.361 8.468 -0.107 RESID 607 (A): N 122.525 122.525 121.107 1.418 RESID 607 (A): C 176.737 176.737 179.371 -2.634 RESID 607 (A): CA 54.398 54.398 54.492 -0.094 RESID 607 (A): CB 17.591 17.591 17.977 -0.386 RESID 607 (A): H 8.189 8.189 8.136 0.053 RESID 608 (A): N 121.011 121.011 120.778 0.233 RESID 608 (A): C 177.306 177.306 179.377 -2.071 RESID 608 (A): CA 54.499 54.499 54.480 0.019 RESID 608 (A): CB 18.152 18.152 18.392 -0.240 RESID 608 (A): H 8.054 8.054 7.641 0.413 RESID 609 (V): N 117.809 117.809 117.873 -0.064 RESID 609 (V): C 174.481 174.481 177.827 -3.346 RESID 609 (V): CA 66.272 66.272 66.782 -0.510 RESID 609 (V): CB 30.991 30.991 31.279 -0.288 RESID 609 (V): H 7.884 7.884 7.577 0.307 RESID 610 (E): N 119.578 119.578 119.584 -0.006 RESID 610 (E): C 176.189 176.189 178.521 -2.332 RESID 610 (E): CA 58.981 58.981 59.854 -0.873 RESID 610 (E): CB 28.249 28.249 29.104 -0.855 RESID 610 (E): H 8.050 8.050 7.925 0.125 RESID 611 (E): N 119.896 119.896 119.041 0.855 RESID 611 (E): C 176.102 176.102 179.243 -3.141 RESID 611 (E): CA 59.065 59.065 59.002 0.063 RESID 611 (E): CB 28.407 28.407 29.269 -0.862 RESID 611 (E): H 8.084 8.084 7.556 0.528 RESID 612 (L): N 120.255 120.255 119.440 0.815 RESID 612 (L): C 175.499 175.499 179.051 -3.552 RESID 612 (L): CA 57.766 57.766 57.461 0.305 RESID 612 (L): CB 41.673 41.673 40.947 0.726 RESID 612 (L): H 7.890 7.890 7.486 0.404 RESID 613 (R): N 119.566 119.566 118.791 0.775 RESID 613 (R): C 176.375 176.375 178.724 -2.349 RESID 613 (R): CA 60.238 60.238 60.038 0.200 RESID 613 (R): CB 29.383 29.383 29.793 -0.410 RESID 613 (R): H 8.664 8.664 8.018 0.646 RESID 614 (T): N 116.563 116.563 114.278 2.285 RESID 614 (T): C 173.276 173.276 176.780 -3.504 RESID 614 (T): CA 66.523 66.523 66.167 0.356 RESID 614 (T): CB 68.157 68.157 68.574 -0.417 RESID 614 (T): H 8.094 8.094 7.735 0.359 RESID 615 (Q): N 121.133 121.133 120.223 0.910 RESID 615 (Q): C 176.025 176.025 178.608 -2.583 RESID 615 (Q): CA 59.149 59.149 58.968 0.180 RESID 615 (Q): CB 28.249 28.249 28.464 -0.215 RESID 615 (Q): H 8.130 8.130 7.608 0.522 RESID 616 (V): N 119.974 119.974 117.192 2.782 RESID 616 (V): C 174.130 174.130 178.070 -3.940 RESID 616 (V): CA 67.172 67.172 65.474 1.698 RESID 616 (V): CB 30.864 30.864 30.570 0.294 RESID 616 (V): H 8.663 8.663 7.947 0.716 RESID 617 (R): N 120.178 120.178 121.036 -0.858 RESID 617 (R): C 176.463 176.463 178.133 -1.670 RESID 617 (R): CA 59.903 59.903 59.413 0.490 RESID 617 (R): CB 29.226 29.226 29.983 -0.757 RESID 617 (R): H 7.942 7.942 7.785 0.157 RESID 618 (E): N 120.055 120.055 119.708 0.347 RESID 618 (E): C 176.091 176.091 179.141 -3.050 RESID 618 (E): CA 59.107 59.107 58.633 0.474 RESID 618 (E): CB 28.470 28.470 29.037 -0.567 RESID 618 (E): H 8.206 8.206 7.825 0.381 RESID 619 (L): N 119.596 119.596 120.332 -0.736 RESID 619 (L): C 175.412 175.412 178.788 -3.376 RESID 619 (L): CA 57.792 57.792 58.025 -0.233 RESID 619 (L): CB 41.028 41.028 41.587 -0.558 RESID 619 (L): H 8.339 8.339 7.815 0.524 RESID 620 (R): N 118.253 118.253 119.965 -1.712 RESID 620 (R): C 175.160 175.160 178.688 -3.528 RESID 620 (R): CA 59.949 59.949 60.275 -0.326 RESID 620 (R): CB 29.042 29.042 30.306 -1.264 RESID 620 (R): H 8.405 8.405 8.233 0.172 RESID 621 (S): N 114.318 114.318 115.291 -0.973 RESID 621 (S): C 174.152 174.152 176.640 -2.488 RESID 621 (S): CA 61.594 61.594 61.792 -0.198 RESID 621 (S): CB 62.577 62.577 62.523 0.054 RESID 621 (S): H 7.862 7.862 7.774 0.088 RESID 622 (I): N 123.691 123.691 124.099 -0.408 RESID 622 (I): C 175.893 175.893 178.133 -2.240 RESID 622 (I): CA 65.332 65.332 65.467 -0.135 RESID 622 (I): CB 37.774 37.774 38.123 -0.349 RESID 622 (I): H 8.331 8.331 7.443 0.888 RESID 623 (I): N 121.094 121.094 119.761 1.333 RESID 623 (I): C 174.404 174.404 178.246 -3.842 RESID 623 (I): CA 65.140 65.140 65.665 -0.525 RESID 623 (I): CB 37.267 37.267 37.445 -0.178 RESID 623 (I): H 8.351 8.351 7.939 0.412 RESID 624 (E): N 119.352 119.352 120.076 -0.724 RESID 624 (E): C 176.485 176.485 179.229 -2.744 RESID 624 (E): CA 59.415 59.415 59.822 -0.406 RESID 624 (E): CB 28.203 28.203 29.435 -1.232 RESID 624 (E): H 8.251 8.251 7.994 0.257 RESID 625 (T): N 116.447 116.447 113.419 3.028 RESID 625 (T): C 173.560 173.560 176.807 -3.247 RESID 625 (T): CA 66.507 66.507 66.012 0.495 RESID 625 (T): CB 68.259 68.259 68.724 -0.465 RESID 625 (T): H 8.202 8.202 8.274 -0.072 RESID 626 (M): N 122.740 122.740 120.359 2.381 RESID 626 (M): C 175.444 175.444 178.409 -2.965 RESID 626 (M): CA 59.415 59.415 59.303 0.112 RESID 626 (M): CB 32.915 32.915 32.463 0.452 RESID 626 (M): H 8.495 8.495 8.167 0.328 RESID 627 (K): N 120.543 120.543 119.991 0.552 RESID 627 (K): C 176.080 176.080 178.706 -2.626 RESID 627 (K): CA 59.971 59.971 59.596 0.375 RESID 627 (K): CB 31.955 31.955 32.138 -0.183 RESID 627 (K): H 8.580 8.580 7.968 0.612 RESID 628 (D): N 119.427 119.427 120.478 -1.051 RESID 628 (D): C 175.236 175.236 178.708 -3.472 RESID 628 (D): CA 57.490 57.490 57.839 -0.349 RESID 628 (D): CB 40.839 40.839 40.725 0.114 RESID 628 (D): H 7.762 7.762 7.933 -0.171 RESID 629 (Q): N 119.617 119.617 119.105 0.512 RESID 629 (Q): CA 58.891 58.891 59.254 -0.363 RESID 629 (Q): CB 27.688 27.688 28.526 -0.838 RESID 629 (Q): H 8.456 8.456 8.059 0.397 RESID 630 (Q): N 119.192 119.192 119.507 -0.315 RESID 630 (Q): C 174.973 174.973 178.431 -3.458 RESID 630 (Q): CA 59.140 59.140 58.725 0.415 RESID 630 (Q): CB 27.563 27.563 28.495 -0.933 RESID 630 (Q): H 8.548 8.548 7.746 0.802 RESID 631 (K): N 118.024 118.024 120.057 -2.033 RESID 631 (K): C 176.222 176.222 179.099 -2.877 RESID 631 (K): CA 59.409 59.409 59.663 -0.254 RESID 631 (K): CB 31.684 31.684 32.370 -0.686 RESID 631 (K): H 7.722 7.722 8.147 -0.425 RESID 632 (R): N 118.369 118.369 119.628 -1.259 RESID 632 (R): C 176.156 176.156 178.620 -2.464 RESID 632 (R): CA 59.409 59.409 59.740 -0.331 RESID 632 (R): CB 29.624 29.624 30.169 -0.544 RESID 632 (R): H 7.773 7.773 8.032 -0.259 RESID 633 (E): N 119.542 119.542 118.871 0.671 RESID 633 (E): C 175.883 175.883 179.163 -3.280 RESID 633 (E): CA 59.014 59.014 59.609 -0.595 RESID 633 (E): CB 28.284 28.284 29.523 -1.238 RESID 633 (E): H 8.391 8.391 7.739 0.652 RESID 634 (I): N 119.324 119.324 120.677 -1.353 RESID 634 (I): C 174.437 174.437 177.700 -3.263 RESID 634 (I): CA 63.516 63.516 65.213 -1.697 RESID 634 (I): CB 35.626 35.626 38.020 -2.394 RESID 634 (I): H 8.363 8.363 7.684 0.679 RESID 635 (K): N 119.273 119.273 120.118 -0.845 RESID 635 (K): C 176.397 176.397 179.171 -2.774 RESID 635 (K): CA 59.858 59.858 59.880 -0.022 RESID 635 (K): CB 31.484 31.484 32.050 -0.566 RESID 635 (K): H 7.844 7.844 7.860 -0.016 RESID 636 (Q): N 119.213 119.213 119.073 0.140 RESID 636 (Q): C 175.532 175.532 178.585 -3.053 RESID 636 (Q): CA 58.878 58.878 58.837 0.041 RESID 636 (Q): CB 27.688 27.688 28.482 -0.794 RESID 636 (Q): H 7.894 7.894 7.873 0.021 RESID 637 (L): N 121.234 121.234 121.340 -0.106 RESID 637 (L): C 175.937 175.937 178.904 -2.967 RESID 637 (L): CA 58.486 58.486 57.996 0.490 RESID 637 (L): CB 41.412 41.412 42.039 -0.627 RESID 637 (L): H 8.093 8.093 7.499 0.594 RESID 638 (L): N 118.970 118.970 118.853 0.117 RESID 638 (L): C 176.912 176.912 178.978 -2.066 RESID 638 (L): CA 58.051 58.051 58.672 -0.621 RESID 638 (L): CB 40.846 40.846 41.539 -0.693 RESID 638 (L): H 8.795 8.795 7.913 0.882 RESID 639 (S): N 115.296 115.296 114.380 0.916 RESID 639 (S): C 174.130 174.130 176.614 -2.484 RESID 639 (S): CA 61.609 61.609 61.926 -0.317 RESID 639 (S): CB 62.457 62.457 62.860 -0.403 RESID 639 (S): H 8.145 8.145 7.903 0.242 RESID 640 (E): N 122.437 122.437 122.253 0.184 RESID 640 (E): C 176.529 176.529 178.757 -2.228 RESID 640 (E): CA 59.157 59.157 59.216 -0.059 RESID 640 (E): CB 28.003 28.003 29.676 -1.673 RESID 640 (E): H 8.123 8.123 7.534 0.589 RESID 641 (L): N 121.845 121.845 120.847 0.998 RESID 641 (L): C 175.718 175.718 178.849 -3.131 RESID 641 (L): CA 58.037 58.037 58.226 -0.189 RESID 641 (L): CB 40.591 40.591 42.176 -1.585 RESID 641 (L): H 8.663 8.663 7.781 0.882 RESID 642 (D): N 120.749 120.749 118.973 1.776 RESID 642 (D): C 175.587 175.587 178.714 -3.127 RESID 642 (D): CA 57.772 57.772 57.780 -0.008 RESID 642 (D): CB 40.312 40.312 40.730 -0.418 RESID 642 (D): H 8.527 8.527 8.087 0.440 RESID 643 (E): N 119.649 119.649 119.820 -0.171 RESID 643 (E): C 175.619 175.619 178.580 -2.961 RESID 643 (E): CA 58.956 58.956 59.706 -0.750 RESID 643 (E): CB 28.236 28.236 29.774 -1.538 RESID 643 (E): H 8.035 8.035 7.647 0.388 RESID 644 (E): N 118.804 118.804 119.178 -0.374 RESID 644 (E): C 176.102 176.102 179.157 -3.055 RESID 644 (E): CA 58.867 58.867 59.261 -0.394 RESID 644 (E): CB 27.909 27.909 29.633 -1.724 RESID 644 (E): H 8.024 8.024 7.855 0.169 RESID 645 (K): N 118.824 118.824 118.882 -0.058 RESID 645 (K): C 176.848 176.848 178.889 -2.041 RESID 645 (K): CA 60.234 60.234 59.493 0.741 RESID 645 (K): CB 31.593 31.593 32.324 -0.731 RESID 645 (K): H 7.889 7.889 8.146 -0.257 RESID 646 (K): N 119.745 119.745 120.193 -0.448 RESID 646 (K): C 176.933 176.933 179.151 -2.218 RESID 646 (K): CA 60.264 60.264 59.114 1.151 RESID 646 (K): CB 31.437 31.437 32.306 -0.869 RESID 646 (K): H 8.042 8.042 7.621 0.421 RESID 647 (I): N 119.713 119.713 119.139 0.574 RESID 647 (I): C 175.433 175.433 177.959 -2.526 RESID 647 (I): CA 64.886 64.886 65.091 -0.205 RESID 647 (I): CB 37.714 37.714 37.739 -0.025 RESID 647 (I): H 8.038 8.038 7.683 0.355 RESID 648 (R): N 120.784 120.784 120.519 0.265 RESID 648 (R): C 174.721 174.721 178.894 -4.173 RESID 648 (R): CA 60.218 60.218 59.726 0.492 RESID 648 (R): H 8.121 8.121 7.935 0.186 RESID 649 (L): N 121.582 121.582 119.576 2.006 RESID 649 (L): C 176.573 176.573 179.201 -2.628 RESID 649 (L): CA 58.047 58.047 57.668 0.379 RESID 649 (L): CB 40.730 40.730 41.734 -1.004 RESID 649 (L): H 8.613 8.613 8.184 0.429 RESID 650 (R): N 119.686 119.686 119.743 -0.057 RESID 650 (R): C 175.992 175.992 178.746 -2.754 RESID 650 (R): CA 59.145 59.145 58.865 0.280 RESID 650 (R): CB 28.829 28.829 29.927 -1.098 RESID 650 (R): H 7.644 7.644 7.437 0.207 RESID 651 (L): N 121.140 121.140 120.417 0.723 RESID 651 (L): C 175.433 175.433 178.740 -3.307 RESID 651 (L): CA 57.772 57.772 57.604 0.168 RESID 651 (L): CB 41.644 41.644 41.678 -0.034 RESID 651 (L): H 8.175 8.175 8.170 0.005 RESID 652 (Q): N 118.409 118.409 118.586 -0.177 RESID 652 (Q): C 175.160 175.160 178.441 -3.281 RESID 652 (Q): CA 59.020 59.020 59.122 -0.102 RESID 652 (Q): CB 28.517 28.517 28.545 -0.028 RESID 652 (Q): H 8.686 8.686 7.682 1.004 RESID 653 (M): N 118.707 118.707 119.048 -0.341 RESID 653 (M): C 175.247 175.247 178.327 -3.080 RESID 653 (M): CA 60.242 60.242 58.705 1.537 RESID 653 (M): CB 31.589 31.589 32.294 -0.705 RESID 653 (M): H 7.883 7.883 7.604 0.279 RESID 654 (E): N 119.578 119.578 120.207 -0.629 RESID 654 (E): C 176.277 176.277 179.152 -2.875 RESID 654 (E): CA 59.145 59.145 59.835 -0.690 RESID 654 (E): CB 28.818 28.818 29.778 -0.960 RESID 654 (E): H 8.080 8.080 7.692 0.388 RESID 655 (V): N 119.714 119.714 120.157 -0.443 RESID 655 (V): C 174.218 174.218 178.126 -3.908 RESID 655 (V): CA 67.083 67.083 67.030 0.053 RESID 655 (V): CB 30.702 30.702 31.538 -0.836 RESID 655 (V): H 8.620 8.620 8.125 0.495 RESID 656 (N): N 119.340 119.340 117.916 1.424 RESID 656 (N): CA 56.151 56.151 56.135 0.016 RESID 656 (N): CB 37.274 37.274 38.070 -0.796 RESID 656 (N): H 8.353 8.353 7.804 0.549 RESID 657 (D): N 121.097 121.097 121.114 -0.017 RESID 657 (D): C 176.091 176.091 178.668 -2.577 RESID 657 (D): CA 57.510 57.510 56.942 0.568 RESID 657 (D): CB 39.460 39.460 40.873 -1.413 RESID 657 (D): H 8.103 8.103 7.739 0.364 RESID 658 (I): N 122.946 122.946 120.635 2.311 RESID 658 (I): C 174.218 174.218 177.934 -3.716 RESID 658 (I): CA 65.171 65.171 64.877 0.294 RESID 658 (I): CB 37.547 37.547 37.863 -0.316 RESID 658 (I): H 8.099 8.099 7.824 0.275 RESID 659 (K): N 118.621 118.621 120.150 -1.529 RESID 659 (K): C 176.255 176.255 178.851 -2.596 RESID 659 (K): CA 60.204 60.204 59.811 0.393 RESID 659 (K): CB 31.486 31.486 32.259 -0.773 RESID 659 (K): H 8.428 8.428 8.003 0.425 RESID 660 (K): N 117.734 117.734 119.058 -1.324 RESID 660 (K): C 175.806 175.806 178.781 -2.975 RESID 660 (K): CA 58.869 58.869 59.235 -0.366 RESID 660 (K): CB 31.618 31.618 32.493 -0.875 RESID 660 (K): H 7.809 7.809 7.882 -0.073 RESID 661 (A): N 122.152 122.152 121.640 0.512 RESID 661 (A): C 176.744 176.744 179.869 -3.125 RESID 661 (A): CA 54.060 54.060 54.821 -0.761 RESID 661 (A): CB 17.727 17.727 18.190 -0.463 RESID 661 (A): H 7.758 7.758 7.867 -0.109 RESID 662 (L): N 117.559 117.559 119.318 -1.759 RESID 662 (L): C 174.864 174.864 178.748 -3.884 RESID 662 (L): CA 56.138 56.138 57.750 -1.612 RESID 662 (L): CB 41.646 41.646 42.169 -0.523 RESID 662 (L): H 7.898 7.898 8.061 -0.163 RESID 663 (Q): N 117.521 117.521 117.949 -0.428 RESID 663 (Q): C 173.002 173.002 177.589 -4.587 RESID 663 (Q): CA 56.399 56.399 58.146 -1.747 RESID 663 (Q): CB 28.458 28.458 29.152 -0.694 RESID 663 (Q): H 7.711 7.711 8.006 -0.295 RESID 664 (S): N 115.466 115.466 113.940 1.526 RESID 664 (S): C 170.285 170.285 173.851 -3.566 RESID 664 (S): CA 58.598 58.598 59.135 -0.537 RESID 664 (S): CB 63.777 63.777 63.767 0.010 RESID 664 (S): H 7.891 7.891 7.786 0.105 N HA C CA CB H RESID 594 (E): 0.833 ----- -3.144 0.205 -0.378 -0.239 RESID 595 (G): 1.474 ----- -3.645 -0.225 ----- 0.538 RESID 596 (K): 4.057 ----- -4.204 -2.280 0.957 -0.209 RESID 597 (P): ----- ----- -2.483 -0.348 0.123 ----- RESID 598 (K): 1.372 ----- -1.927 0.778 -1.643 0.863 RESID 599 (M): -0.431 ----- -2.993 -0.122 -2.225 -0.080 RESID 600 (E): -1.300 ----- -3.937 -0.321 -0.513 -0.080 RESID 601 (P): ----- ----- -2.959 -0.184 -0.481 ----- RESID 602 (A): 0.784 ----- -2.558 0.611 -0.775 0.758 RESID 603 (A): -4.007 ----- -2.479 -0.230 -0.561 -0.115 RESID 604 (S): 0.103 ----- -3.306 0.886 -0.922 0.410 RESID 605 (S): -0.945 ----- -4.428 -2.197 0.408 -0.502 RESID 606 (Q): 0.825 ----- -3.579 -0.425 -0.409 -0.107 RESID 607 (A): 1.418 ----- -2.634 -0.094 -0.386 0.053 RESID 608 (A): 0.233 ----- -2.071 0.019 -0.240 0.413 RESID 609 (V): -0.064 ----- -3.346 -0.510 -0.288 0.307 RESID 610 (E): -0.006 ----- -2.332 -0.873 -0.855 0.125 RESID 611 (E): 0.855 ----- -3.141 0.063 -0.862 0.528 RESID 612 (L): 0.815 ----- -3.552 0.305 0.726 0.404 RESID 613 (R): 0.775 ----- -2.349 0.200 -0.410 0.646 RESID 614 (T): 2.285 ----- -3.504 0.356 -0.417 0.359 RESID 615 (Q): 0.910 ----- -2.583 0.180 -0.215 0.522 RESID 616 (V): 2.782 ----- -3.940 1.698 0.294 0.716 RESID 617 (R): -0.858 ----- -1.670 0.490 -0.757 0.157 RESID 618 (E): 0.347 ----- -3.050 0.474 -0.567 0.381 RESID 619 (L): -0.736 ----- -3.376 -0.233 -0.558 0.524 RESID 620 (R): -1.712 ----- -3.528 -0.326 -1.264 0.172 RESID 621 (S): -0.973 ----- -2.488 -0.198 0.054 0.088 RESID 622 (I): -0.408 ----- -2.240 -0.135 -0.349 0.888 RESID 623 (I): 1.333 ----- -3.842 -0.525 -0.178 0.412 RESID 624 (E): -0.724 ----- -2.744 -0.406 -1.232 0.257 RESID 625 (T): 3.028 ----- -3.247 0.495 -0.465 -0.072 RESID 626 (M): 2.381 ----- -2.965 0.112 0.452 0.328 RESID 627 (K): 0.552 ----- -2.626 0.375 -0.183 0.612 RESID 628 (D): -1.051 ----- -3.472 -0.349 0.114 -0.171 RESID 629 (Q): 0.512 ----- ----- -0.363 -0.838 0.397 RESID 630 (Q): -0.315 ----- -3.458 0.415 -0.933 0.802 RESID 631 (K): -2.033 ----- -2.877 -0.254 -0.686 -0.425 RESID 632 (R): -1.259 ----- -2.464 -0.331 -0.544 -0.259 RESID 633 (E): 0.671 ----- -3.280 -0.595 -1.238 0.652 RESID 634 (I): -1.353 ----- -3.263 -1.697 -2.394 0.679 RESID 635 (K): -0.845 ----- -2.774 -0.022 -0.566 -0.016 RESID 636 (Q): 0.140 ----- -3.053 0.041 -0.794 0.021 RESID 637 (L): -0.106 ----- -2.967 0.490 -0.627 0.594 RESID 638 (L): 0.117 ----- -2.066 -0.621 -0.693 0.882 RESID 639 (S): 0.916 ----- -2.484 -0.317 -0.403 0.242 RESID 640 (E): 0.184 ----- -2.228 -0.059 -1.673 0.589 RESID 641 (L): 0.998 ----- -3.131 -0.189 -1.585 0.882 RESID 642 (D): 1.776 ----- -3.127 -0.008 -0.418 0.440 RESID 643 (E): -0.171 ----- -2.961 -0.750 -1.538 0.388 RESID 644 (E): -0.374 ----- -3.055 -0.394 -1.724 0.169 RESID 645 (K): -0.058 ----- -2.041 0.741 -0.731 -0.257 RESID 646 (K): -0.448 ----- -2.218 1.151 -0.869 0.421 RESID 647 (I): 0.574 ----- -2.526 -0.205 -0.025 0.355 RESID 648 (R): 0.265 ----- -4.173 0.492 ----- 0.186 RESID 649 (L): 2.006 ----- -2.628 0.379 -1.004 0.429 RESID 650 (R): -0.057 ----- -2.754 0.280 -1.098 0.207 RESID 651 (L): 0.723 ----- -3.307 0.168 -0.034 0.005 RESID 652 (Q): -0.177 ----- -3.281 -0.102 -0.028 1.004 RESID 653 (M): -0.341 ----- -3.080 1.537 -0.705 0.279 RESID 654 (E): -0.629 ----- -2.875 -0.690 -0.960 0.388 RESID 655 (V): -0.443 ----- -3.908 0.053 -0.836 0.495 RESID 656 (N): 1.424 ----- ----- 0.016 -0.796 0.549 RESID 657 (D): -0.017 ----- -2.577 0.568 -1.413 0.364 RESID 658 (I): 2.311 ----- -3.716 0.294 -0.316 0.275 RESID 659 (K): -1.529 ----- -2.596 0.393 -0.773 0.425 RESID 660 (K): -1.324 ----- -2.975 -0.366 -0.875 -0.073 RESID 661 (A): 0.512 ----- -3.125 -0.761 -0.463 -0.109 RESID 662 (L): -1.759 ----- -3.884 -1.612 -0.523 -0.163 RESID 663 (Q): -0.428 ----- -4.587 -1.747 -0.694 -0.295 RESID 664 (S): 1.526 ----- -3.566 -0.537 0.010 0.105 DATA CS_STAT_INFO N RMS: 1.412 ppm Count: 70 Average Difference: -0.275 +/- 1.395 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.094 ppm Count: 70 Average Difference: 3.033 +/- 0.617 ppm DATA CS_STAT_INFO CA RMS: 0.707 ppm Count: 72 Average Difference: 0.098 +/- 0.705 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 70 Average Difference: 0.650 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 70 Average Difference: -0.290 +/- 0.351 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 117.640 5.145 RESID 593 (M): C 172.571 172.571 175.304 -2.733 RESID 593 (M): CA 55.315 55.315 54.832 0.483 RESID 593 (M): CB 32.362 32.362 35.010 -2.648 RESID 593 (M): H 8.561 8.561 7.607 0.954 RESID 594 (E): N 122.917 122.917 119.657 3.260 RESID 594 (E): C 173.462 173.462 176.420 -2.958 RESID 594 (E): CA 56.350 56.350 55.827 0.523 RESID 594 (E): CB 29.674 29.674 30.221 -0.547 RESID 594 (E): H 8.539 8.539 8.744 -0.205 RESID 595 (G): N 109.978 109.978 108.267 1.711 RESID 595 (G): C 170.285 170.285 173.914 -3.629 RESID 595 (G): CA 44.822 44.822 44.931 -0.109 RESID 595 (G): H 8.387 8.387 7.772 0.615 RESID 596 (K): N 121.849 121.849 118.494 3.355 RESID 596 (K): C 171.403 171.403 175.522 -4.119 RESID 596 (K): CA 53.942 53.942 56.246 -2.304 RESID 596 (K): CB 31.959 31.959 31.233 0.726 RESID 596 (K): H 8.137 8.137 8.220 -0.083 RESID 597 (P): C 173.560 173.560 176.623 -3.063 RESID 597 (P): CA 62.855 62.855 63.401 -0.546 RESID 597 (P): CB 32.387 32.387 32.355 0.032 RESID 598 (K): N 121.659 121.659 120.372 1.287 RESID 598 (K): C 173.209 173.209 175.343 -2.134 RESID 598 (K): CA 56.286 56.286 55.453 0.833 RESID 598 (K): CB 32.387 32.387 33.654 -1.267 RESID 598 (K): H 8.382 8.382 7.619 0.763 RESID 599 (M): N 121.884 121.884 121.559 0.325 RESID 599 (M): C 172.476 172.476 175.398 -2.922 RESID 599 (M): CA 55.038 55.038 55.028 0.010 RESID 599 (M): CB 32.708 32.708 35.187 -2.478 RESID 599 (M): H 8.321 8.321 8.378 -0.057 RESID 600 (E): N 124.028 124.028 125.421 -1.393 RESID 600 (E): C 171.293 171.293 175.279 -3.986 RESID 600 (E): CA 53.952 53.952 54.393 -0.441 RESID 600 (E): CB 28.933 28.933 29.265 -0.332 RESID 600 (E): H 8.456 8.456 8.552 -0.096 RESID 601 (P): C 173.683 173.683 176.310 -2.627 RESID 601 (P): CA 63.104 63.104 63.350 -0.246 RESID 601 (P): CB 31.571 31.571 31.971 -0.400 RESID 602 (A): N 123.810 123.810 122.370 1.440 RESID 602 (A): C 174.973 174.973 177.392 -2.419 RESID 602 (A): CA 52.579 52.579 51.661 0.918 RESID 602 (A): CB 18.396 18.396 18.939 -0.543 RESID 602 (A): H 8.446 8.446 7.577 0.869 RESID 603 (A): N 123.060 123.060 128.098 -5.038 RESID 603 (A): C 174.957 174.957 177.950 -2.993 RESID 603 (A): CA 52.831 52.831 53.265 -0.434 RESID 603 (A): CB 18.511 18.511 19.047 -0.536 RESID 603 (A): H 8.331 8.331 8.539 -0.208 RESID 604 (S): N 113.944 113.944 114.195 -0.251 RESID 604 (S): C 172.290 172.290 175.943 -3.653 RESID 604 (S): CA 58.565 58.565 57.899 0.666 RESID 604 (S): CB 63.553 63.553 64.140 -0.587 RESID 604 (S): H 8.191 8.191 7.993 0.198 RESID 605 (S): N 118.421 118.421 119.606 -1.185 RESID 605 (S): C 172.251 172.251 176.656 -4.405 RESID 605 (S): CA 59.674 59.674 61.764 -2.090 RESID 605 (S): CB 63.467 63.467 63.030 0.437 RESID 605 (S): H 8.442 8.442 8.899 -0.457 RESID 606 (Q): N 121.762 121.762 120.784 0.978 RESID 606 (Q): C 174.393 174.393 178.187 -3.794 RESID 606 (Q): CA 57.781 57.781 58.384 -0.603 RESID 606 (Q): CB 27.901 27.901 28.142 -0.241 RESID 606 (Q): H 8.361 8.361 8.494 -0.133 RESID 607 (A): N 122.525 122.525 120.912 1.613 RESID 607 (A): C 176.737 176.737 179.398 -2.661 RESID 607 (A): CA 54.398 54.398 54.584 -0.186 RESID 607 (A): CB 17.591 17.591 17.894 -0.303 RESID 607 (A): H 8.189 8.189 8.314 -0.125 RESID 608 (A): N 121.011 121.011 120.994 0.017 RESID 608 (A): C 177.306 177.306 179.439 -2.133 RESID 608 (A): CA 54.499 54.499 54.505 -0.006 RESID 608 (A): CB 18.152 18.152 18.522 -0.370 RESID 608 (A): H 8.054 8.054 7.516 0.538 RESID 609 (V): N 117.809 117.809 118.478 -0.669 RESID 609 (V): C 174.481 174.481 178.100 -3.619 RESID 609 (V): CA 66.272 66.272 66.654 -0.382 RESID 609 (V): CB 30.991 30.991 31.339 -0.348 RESID 609 (V): H 7.884 7.884 7.682 0.202 RESID 610 (E): N 119.578 119.578 119.941 -0.363 RESID 610 (E): C 176.189 176.189 178.620 -2.431 RESID 610 (E): CA 58.981 58.981 59.437 -0.456 RESID 610 (E): CB 28.249 28.249 29.138 -0.889 RESID 610 (E): H 8.050 8.050 7.886 0.164 RESID 611 (E): N 119.896 119.896 118.753 1.143 RESID 611 (E): C 176.102 176.102 179.123 -3.021 RESID 611 (E): CA 59.065 59.065 59.269 -0.204 RESID 611 (E): CB 28.407 28.407 29.376 -0.969 RESID 611 (E): H 8.084 8.084 7.689 0.395 RESID 612 (L): N 120.255 120.255 119.408 0.847 RESID 612 (L): C 175.499 175.499 179.052 -3.553 RESID 612 (L): CA 57.766 57.766 57.259 0.507 RESID 612 (L): CB 41.673 41.673 40.825 0.848 RESID 612 (L): H 7.890 7.890 7.247 0.643 RESID 613 (R): N 119.566 119.566 119.060 0.506 RESID 613 (R): C 176.375 176.375 178.774 -2.399 RESID 613 (R): CA 60.238 60.238 59.767 0.471 RESID 613 (R): CB 29.383 29.383 29.663 -0.280 RESID 613 (R): H 8.664 8.664 7.780 0.884 RESID 614 (T): N 116.563 116.563 113.804 2.759 RESID 614 (T): C 173.276 173.276 176.509 -3.233 RESID 614 (T): CA 66.523 66.523 65.406 1.117 RESID 614 (T): CB 68.157 68.157 68.556 -0.399 RESID 614 (T): H 8.094 8.094 7.721 0.373 RESID 615 (Q): N 121.133 121.133 120.212 0.921 RESID 615 (Q): C 176.025 176.025 178.572 -2.547 RESID 615 (Q): CA 59.149 59.149 59.217 -0.068 RESID 615 (Q): CB 28.249 28.249 28.684 -0.435 RESID 615 (Q): H 8.130 8.130 7.581 0.549 RESID 616 (V): N 119.974 119.974 116.908 3.066 RESID 616 (V): C 174.130 174.130 177.881 -3.751 RESID 616 (V): CA 67.172 67.172 65.445 1.727 RESID 616 (V): CB 30.864 30.864 30.718 0.145 RESID 616 (V): H 8.663 8.663 8.246 0.417 RESID 617 (R): N 120.178 120.178 121.321 -1.143 RESID 617 (R): C 176.463 176.463 178.412 -1.949 RESID 617 (R): CA 59.903 59.903 59.312 0.591 RESID 617 (R): CB 29.226 29.226 30.024 -0.798 RESID 617 (R): H 7.942 7.942 7.720 0.222 RESID 618 (E): N 120.055 120.055 119.417 0.638 RESID 618 (E): C 176.091 176.091 178.776 -2.685 RESID 618 (E): CA 59.107 59.107 58.698 0.409 RESID 618 (E): CB 28.470 28.470 29.075 -0.605 RESID 618 (E): H 8.206 8.206 7.778 0.428 RESID 619 (L): N 119.596 119.596 120.874 -1.278 RESID 619 (L): C 175.412 175.412 178.776 -3.364 RESID 619 (L): CA 57.792 57.792 58.658 -0.867 RESID 619 (L): CB 41.028 41.028 41.894 -0.866 RESID 619 (L): H 8.339 8.339 7.868 0.471 RESID 620 (R): N 118.253 118.253 118.523 -0.270 RESID 620 (R): C 175.160 175.160 178.872 -3.712 RESID 620 (R): CA 59.949 59.949 59.810 0.139 RESID 620 (R): CB 29.042 29.042 30.185 -1.143 RESID 620 (R): H 8.405 8.405 7.873 0.532 RESID 621 (S): N 114.318 114.318 116.444 -2.126 RESID 621 (S): C 174.152 174.152 176.424 -2.272 RESID 621 (S): CA 61.594 61.594 62.194 -0.600 RESID 621 (S): CB 62.577 62.577 62.868 -0.291 RESID 621 (S): H 7.862 7.862 7.562 0.300 RESID 622 (I): N 123.691 123.691 123.436 0.255 RESID 622 (I): C 175.893 175.893 178.018 -2.125 RESID 622 (I): CA 65.332 65.332 65.484 -0.152 RESID 622 (I): CB 37.774 37.774 38.105 -0.331 RESID 622 (I): H 8.331 8.331 7.501 0.830 RESID 623 (I): N 121.094 121.094 119.374 1.720 RESID 623 (I): C 174.404 174.404 178.388 -3.984 RESID 623 (I): CA 65.140 65.140 65.156 -0.017 RESID 623 (I): CB 37.267 37.267 37.253 0.014 RESID 623 (I): H 8.351 8.351 7.544 0.807 RESID 624 (E): N 119.352 119.352 120.200 -0.848 RESID 624 (E): C 176.485 176.485 179.282 -2.797 RESID 624 (E): CA 59.415 59.415 59.772 -0.356 RESID 624 (E): CB 28.203 28.203 29.437 -1.234 RESID 624 (E): H 8.251 8.251 7.739 0.512 RESID 625 (T): N 116.447 116.447 113.961 2.486 RESID 625 (T): C 173.560 173.560 176.915 -3.355 RESID 625 (T): CA 66.507 66.507 65.876 0.631 RESID 625 (T): CB 68.259 68.259 68.639 -0.380 RESID 625 (T): H 8.202 8.202 8.101 0.101 RESID 626 (M): N 122.740 122.740 120.666 2.074 RESID 626 (M): C 175.444 175.444 178.228 -2.784 RESID 626 (M): CA 59.415 59.415 59.328 0.087 RESID 626 (M): CB 32.915 32.915 32.348 0.567 RESID 626 (M): H 8.495 8.495 8.112 0.383 RESID 627 (K): N 120.543 120.543 119.934 0.609 RESID 627 (K): C 176.080 176.080 179.050 -2.970 RESID 627 (K): CA 59.971 59.971 59.639 0.332 RESID 627 (K): CB 31.955 31.955 32.076 -0.121 RESID 627 (K): H 8.580 8.580 7.769 0.811 RESID 628 (D): N 119.427 119.427 119.737 -0.310 RESID 628 (D): C 175.236 175.236 178.617 -3.381 RESID 628 (D): CA 57.490 57.490 57.774 -0.284 RESID 628 (D): CB 40.839 40.839 40.845 -0.006 RESID 628 (D): H 7.762 7.762 7.908 -0.146 RESID 629 (Q): N 119.617 119.617 119.801 -0.184 RESID 629 (Q): CA 58.891 58.891 58.743 0.148 RESID 629 (Q): CB 27.688 27.688 28.481 -0.793 RESID 629 (Q): H 8.456 8.456 7.767 0.689 RESID 630 (Q): N 119.192 119.192 118.885 0.307 RESID 630 (Q): C 174.973 174.973 178.658 -3.685 RESID 630 (Q): CA 59.140 59.140 58.680 0.460 RESID 630 (Q): CB 27.563 27.563 28.504 -0.941 RESID 630 (Q): H 8.548 8.548 7.814 0.734 RESID 631 (K): N 118.024 118.024 119.988 -1.964 RESID 631 (K): C 176.222 176.222 179.103 -2.881 RESID 631 (K): CA 59.409 59.409 59.378 0.031 RESID 631 (K): CB 31.684 31.684 32.400 -0.716 RESID 631 (K): H 7.722 7.722 7.721 0.001 RESID 632 (R): N 118.369 118.369 120.325 -1.956 RESID 632 (R): C 176.156 176.156 178.662 -2.506 RESID 632 (R): CA 59.409 59.409 59.782 -0.373 RESID 632 (R): CB 29.624 29.624 30.149 -0.525 RESID 632 (R): H 7.773 7.773 7.857 -0.084 RESID 633 (E): N 119.542 119.542 119.322 0.220 RESID 633 (E): C 175.883 175.883 179.249 -3.366 RESID 633 (E): CA 59.014 59.014 59.494 -0.480 RESID 633 (E): CB 28.284 28.284 29.573 -1.289 RESID 633 (E): H 8.391 8.391 7.746 0.645 RESID 634 (I): N 119.324 119.324 120.605 -1.281 RESID 634 (I): C 174.437 174.437 177.883 -3.446 RESID 634 (I): CA 63.516 63.516 65.293 -1.776 RESID 634 (I): CB 35.626 35.626 37.895 -2.269 RESID 634 (I): H 8.363 8.363 7.786 0.577 RESID 635 (K): N 119.273 119.273 119.851 -0.578 RESID 635 (K): C 176.397 176.397 179.147 -2.750 RESID 635 (K): CA 59.858 59.858 59.703 0.155 RESID 635 (K): CB 31.484 31.484 32.093 -0.609 RESID 635 (K): H 7.844 7.844 7.691 0.152 RESID 636 (Q): N 119.213 119.213 119.291 -0.078 RESID 636 (Q): C 175.532 175.532 178.602 -3.070 RESID 636 (Q): CA 58.878 58.878 58.501 0.377 RESID 636 (Q): CB 27.688 27.688 28.499 -0.811 RESID 636 (Q): H 7.894 7.894 7.713 0.181 RESID 637 (L): N 121.234 121.234 121.249 -0.015 RESID 637 (L): C 175.937 175.937 178.977 -3.040 RESID 637 (L): CA 58.486 58.486 57.611 0.875 RESID 637 (L): CB 41.412 41.412 42.043 -0.631 RESID 637 (L): H 8.093 8.093 7.894 0.199 RESID 638 (L): N 118.970 118.970 119.084 -0.114 RESID 638 (L): C 176.912 176.912 178.881 -1.969 RESID 638 (L): CA 58.051 58.051 58.343 -0.292 RESID 638 (L): CB 40.846 40.846 41.569 -0.723 RESID 638 (L): H 8.795 8.795 7.955 0.840 RESID 639 (S): N 115.296 115.296 114.486 0.810 RESID 639 (S): C 174.130 174.130 176.352 -2.222 RESID 639 (S): CA 61.609 61.609 62.078 -0.469 RESID 639 (S): CB 62.457 62.457 62.958 -0.501 RESID 639 (S): H 8.145 8.145 7.824 0.321 RESID 640 (E): N 122.437 122.437 122.777 -0.340 RESID 640 (E): C 176.529 176.529 178.666 -2.137 RESID 640 (E): CA 59.157 59.157 59.245 -0.088 RESID 640 (E): CB 28.003 28.003 29.644 -1.641 RESID 640 (E): H 8.123 8.123 7.510 0.613 RESID 641 (L): N 121.845 121.845 120.825 1.020 RESID 641 (L): C 175.718 175.718 179.073 -3.355 RESID 641 (L): CA 58.037 58.037 57.903 0.134 RESID 641 (L): CB 40.591 40.591 42.195 -1.604 RESID 641 (L): H 8.663 8.663 7.745 0.918 RESID 642 (D): N 120.749 120.749 119.229 1.520 RESID 642 (D): C 175.587 175.587 178.814 -3.227 RESID 642 (D): CA 57.772 57.772 58.008 -0.236 RESID 642 (D): CB 40.312 40.312 40.670 -0.358 RESID 642 (D): H 8.527 8.527 8.272 0.255 RESID 643 (E): N 119.649 119.649 119.662 -0.013 RESID 643 (E): C 175.619 175.619 178.614 -2.995 RESID 643 (E): CA 58.956 58.956 59.852 -0.896 RESID 643 (E): CB 28.236 28.236 29.766 -1.530 RESID 643 (E): H 8.035 8.035 8.116 -0.081 RESID 644 (E): N 118.804 118.804 119.264 -0.460 RESID 644 (E): C 176.102 176.102 178.824 -2.722 RESID 644 (E): CA 58.867 58.867 59.070 -0.203 RESID 644 (E): CB 27.909 27.909 29.688 -1.779 RESID 644 (E): H 8.024 8.024 8.010 0.014 RESID 645 (K): N 118.824 118.824 119.424 -0.600 RESID 645 (K): C 176.848 176.848 178.809 -1.961 RESID 645 (K): CA 60.234 60.234 59.645 0.589 RESID 645 (K): CB 31.593 31.593 32.297 -0.704 RESID 645 (K): H 7.889 7.889 7.978 -0.089 RESID 646 (K): N 119.745 119.745 119.491 0.254 RESID 646 (K): C 176.933 176.933 179.111 -2.178 RESID 646 (K): CA 60.264 60.264 59.334 0.930 RESID 646 (K): CB 31.437 31.437 32.309 -0.872 RESID 646 (K): H 8.042 8.042 7.646 0.396 RESID 647 (I): N 119.713 119.713 119.396 0.317 RESID 647 (I): C 175.433 175.433 177.944 -2.511 RESID 647 (I): CA 64.886 64.886 64.704 0.182 RESID 647 (I): CB 37.714 37.714 37.725 -0.011 RESID 647 (I): H 8.038 8.038 7.449 0.589 RESID 648 (R): N 120.784 120.784 120.397 0.387 RESID 648 (R): C 174.721 174.721 178.907 -4.186 RESID 648 (R): CA 60.218 60.218 59.704 0.514 RESID 648 (R): H 8.121 8.121 8.117 0.004 RESID 649 (L): N 121.582 121.582 119.743 1.839 RESID 649 (L): C 176.573 176.573 179.052 -2.479 RESID 649 (L): CA 58.047 58.047 57.642 0.405 RESID 649 (L): CB 40.730 40.730 41.808 -1.078 RESID 649 (L): H 8.613 8.613 8.105 0.508 RESID 650 (R): N 119.686 119.686 119.245 0.441 RESID 650 (R): C 175.992 175.992 178.878 -2.886 RESID 650 (R): CA 59.145 59.145 58.920 0.225 RESID 650 (R): CB 28.829 28.829 29.993 -1.164 RESID 650 (R): H 7.644 7.644 7.407 0.237 RESID 651 (L): N 121.140 121.140 120.521 0.619 RESID 651 (L): C 175.433 175.433 178.601 -3.168 RESID 651 (L): CA 57.772 57.772 57.480 0.292 RESID 651 (L): CB 41.644 41.644 41.614 0.030 RESID 651 (L): H 8.175 8.175 7.928 0.247 RESID 652 (Q): N 118.409 118.409 118.809 -0.400 RESID 652 (Q): C 175.160 175.160 178.444 -3.284 RESID 652 (Q): CA 59.020 59.020 59.133 -0.113 RESID 652 (Q): CB 28.517 28.517 28.278 0.239 RESID 652 (Q): H 8.686 8.686 7.620 1.066 RESID 653 (M): N 118.707 118.707 118.483 0.224 RESID 653 (M): C 175.247 175.247 178.598 -3.351 RESID 653 (M): CA 60.242 60.242 57.623 2.619 RESID 653 (M): CB 31.589 31.589 32.034 -0.445 RESID 653 (M): H 7.883 7.883 7.685 0.198 RESID 654 (E): N 119.578 119.578 120.052 -0.474 RESID 654 (E): C 176.277 176.277 179.120 -2.843 RESID 654 (E): CA 59.145 59.145 59.667 -0.522 RESID 654 (E): CB 28.818 28.818 29.830 -1.012 RESID 654 (E): H 8.080 8.080 7.561 0.519 RESID 655 (V): N 119.714 119.714 120.023 -0.309 RESID 655 (V): C 174.218 174.218 178.108 -3.890 RESID 655 (V): CA 67.083 67.083 67.085 -0.002 RESID 655 (V): CB 30.702 30.702 31.548 -0.846 RESID 655 (V): H 8.620 8.620 8.274 0.346 RESID 656 (N): N 119.340 119.340 117.669 1.671 RESID 656 (N): CA 56.151 56.151 56.151 -0.000 RESID 656 (N): CB 37.274 37.274 37.987 -0.713 RESID 656 (N): H 8.353 8.353 8.144 0.209 RESID 657 (D): N 121.097 121.097 121.790 -0.693 RESID 657 (D): C 176.091 176.091 178.434 -2.343 RESID 657 (D): CA 57.510 57.510 57.098 0.412 RESID 657 (D): CB 39.460 39.460 40.821 -1.361 RESID 657 (D): H 8.103 8.103 7.875 0.228 RESID 658 (I): N 122.946 122.946 119.781 3.165 RESID 658 (I): C 174.218 174.218 177.917 -3.699 RESID 658 (I): CA 65.171 65.171 64.545 0.626 RESID 658 (I): CB 37.547 37.547 37.786 -0.239 RESID 658 (I): H 8.099 8.099 7.610 0.489 RESID 659 (K): N 118.621 118.621 120.579 -1.958 RESID 659 (K): C 176.255 176.255 178.759 -2.504 RESID 659 (K): CA 60.204 60.204 59.812 0.392 RESID 659 (K): CB 31.486 31.486 32.337 -0.851 RESID 659 (K): H 8.428 8.428 7.953 0.475 RESID 660 (K): N 117.734 117.734 119.139 -1.405 RESID 660 (K): C 175.806 175.806 178.704 -2.898 RESID 660 (K): CA 58.869 58.869 59.116 -0.247 RESID 660 (K): CB 31.618 31.618 32.505 -0.887 RESID 660 (K): H 7.809 7.809 7.958 -0.149 RESID 661 (A): N 122.152 122.152 122.404 -0.252 RESID 661 (A): C 176.744 176.744 179.918 -3.174 RESID 661 (A): CA 54.060 54.060 54.947 -0.886 RESID 661 (A): CB 17.727 17.727 18.203 -0.476 RESID 661 (A): H 7.758 7.758 7.662 0.096 RESID 662 (L): N 117.559 117.559 118.634 -1.075 RESID 662 (L): C 174.864 174.864 179.090 -4.226 RESID 662 (L): CA 56.138 56.138 57.328 -1.190 RESID 662 (L): CB 41.646 41.646 41.921 -0.275 RESID 662 (L): H 7.898 7.898 7.985 -0.087 RESID 663 (Q): N 117.521 117.521 118.178 -0.657 RESID 663 (Q): C 173.002 173.002 177.548 -4.546 RESID 663 (Q): CA 56.399 56.399 58.260 -1.861 RESID 663 (Q): CB 28.458 28.458 29.233 -0.775 RESID 663 (Q): H 7.711 7.711 7.794 -0.083 RESID 664 (S): N 115.466 115.466 113.227 2.239 RESID 664 (S): C 170.285 170.285 173.585 -3.300 RESID 664 (S): CA 58.598 58.598 59.268 -0.670 RESID 664 (S): CB 63.777 63.777 63.695 0.082 RESID 664 (S): H 7.891 7.891 7.608 0.283 N HA C CA CB H RESID 594 (E): 3.260 ----- -2.958 0.523 -0.547 -0.205 RESID 595 (G): 1.711 ----- -3.629 -0.109 ----- 0.615 RESID 596 (K): 3.355 ----- -4.119 -2.304 0.726 -0.083 RESID 597 (P): ----- ----- -3.063 -0.546 0.032 ----- RESID 598 (K): 1.287 ----- -2.134 0.833 -1.267 0.763 RESID 599 (M): 0.325 ----- -2.922 0.010 -2.478 -0.057 RESID 600 (E): -1.393 ----- -3.986 -0.441 -0.332 -0.096 RESID 601 (P): ----- ----- -2.627 -0.246 -0.400 ----- RESID 602 (A): 1.440 ----- -2.419 0.918 -0.543 0.869 RESID 603 (A): -5.038 ----- -2.993 -0.434 -0.536 -0.208 RESID 604 (S): -0.251 ----- -3.653 0.666 -0.587 0.198 RESID 605 (S): -1.185 ----- -4.405 -2.090 0.437 -0.457 RESID 606 (Q): 0.978 ----- -3.794 -0.603 -0.241 -0.133 RESID 607 (A): 1.613 ----- -2.661 -0.186 -0.303 -0.125 RESID 608 (A): 0.017 ----- -2.133 -0.006 -0.370 0.538 RESID 609 (V): -0.669 ----- -3.619 -0.382 -0.348 0.202 RESID 610 (E): -0.363 ----- -2.431 -0.456 -0.889 0.164 RESID 611 (E): 1.143 ----- -3.021 -0.204 -0.969 0.395 RESID 612 (L): 0.847 ----- -3.553 0.507 0.848 0.643 RESID 613 (R): 0.506 ----- -2.399 0.471 -0.280 0.884 RESID 614 (T): 2.759 ----- -3.233 1.117 -0.399 0.373 RESID 615 (Q): 0.921 ----- -2.547 -0.068 -0.435 0.549 RESID 616 (V): 3.066 ----- -3.751 1.727 0.145 0.417 RESID 617 (R): -1.143 ----- -1.949 0.591 -0.798 0.222 RESID 618 (E): 0.638 ----- -2.685 0.409 -0.605 0.428 RESID 619 (L): -1.278 ----- -3.364 -0.867 -0.866 0.471 RESID 620 (R): -0.270 ----- -3.712 0.139 -1.143 0.532 RESID 621 (S): -2.126 ----- -2.272 -0.600 -0.291 0.300 RESID 622 (I): 0.255 ----- -2.125 -0.152 -0.331 0.830 RESID 623 (I): 1.720 ----- -3.984 -0.017 0.014 0.807 RESID 624 (E): -0.848 ----- -2.797 -0.356 -1.234 0.512 RESID 625 (T): 2.486 ----- -3.355 0.631 -0.380 0.101 RESID 626 (M): 2.074 ----- -2.784 0.087 0.567 0.383 RESID 627 (K): 0.609 ----- -2.970 0.332 -0.121 0.811 RESID 628 (D): -0.310 ----- -3.381 -0.284 -0.006 -0.146 RESID 629 (Q): -0.184 ----- ----- 0.148 -0.793 0.689 RESID 630 (Q): 0.307 ----- -3.685 0.460 -0.941 0.734 RESID 631 (K): -1.964 ----- -2.881 0.031 -0.716 0.001 RESID 632 (R): -1.956 ----- -2.506 -0.373 -0.525 -0.084 RESID 633 (E): 0.220 ----- -3.366 -0.480 -1.289 0.645 RESID 634 (I): -1.281 ----- -3.446 -1.776 -2.269 0.577 RESID 635 (K): -0.578 ----- -2.750 0.155 -0.609 0.152 RESID 636 (Q): -0.078 ----- -3.070 0.377 -0.811 0.181 RESID 637 (L): -0.015 ----- -3.040 0.875 -0.631 0.199 RESID 638 (L): -0.114 ----- -1.969 -0.292 -0.723 0.840 RESID 639 (S): 0.810 ----- -2.222 -0.469 -0.501 0.321 RESID 640 (E): -0.340 ----- -2.137 -0.088 -1.641 0.613 RESID 641 (L): 1.020 ----- -3.355 0.134 -1.604 0.918 RESID 642 (D): 1.520 ----- -3.227 -0.236 -0.358 0.255 RESID 643 (E): -0.013 ----- -2.995 -0.896 -1.530 -0.081 RESID 644 (E): -0.460 ----- -2.722 -0.203 -1.779 0.014 RESID 645 (K): -0.600 ----- -1.961 0.589 -0.704 -0.089 RESID 646 (K): 0.254 ----- -2.178 0.930 -0.872 0.396 RESID 647 (I): 0.317 ----- -2.511 0.182 -0.011 0.589 RESID 648 (R): 0.387 ----- -4.186 0.514 ----- 0.004 RESID 649 (L): 1.839 ----- -2.479 0.405 -1.078 0.508 RESID 650 (R): 0.441 ----- -2.886 0.225 -1.164 0.237 RESID 651 (L): 0.619 ----- -3.168 0.292 0.030 0.247 RESID 652 (Q): -0.400 ----- -3.284 -0.113 0.239 1.066 RESID 653 (M): 0.224 ----- -3.351 2.619 -0.445 0.198 RESID 654 (E): -0.474 ----- -2.843 -0.522 -1.012 0.519 RESID 655 (V): -0.309 ----- -3.890 -0.002 -0.846 0.346 RESID 656 (N): 1.671 ----- ----- -0.000 -0.713 0.209 RESID 657 (D): -0.693 ----- -2.343 0.412 -1.361 0.228 RESID 658 (I): 3.165 ----- -3.699 0.626 -0.239 0.489 RESID 659 (K): -1.958 ----- -2.504 0.392 -0.851 0.475 RESID 660 (K): -1.405 ----- -2.898 -0.247 -0.887 -0.149 RESID 661 (A): -0.252 ----- -3.174 -0.886 -0.476 0.096 RESID 662 (L): -1.075 ----- -4.226 -1.190 -0.275 -0.087 RESID 663 (Q): -0.657 ----- -4.546 -1.861 -0.775 -0.083 RESID 664 (S): 2.239 ----- -3.300 -0.670 0.082 0.283 DATA CS_STAT_INFO N RMS: 1.585 ppm Count: 70 Average Difference: -0.307 +/- 1.567 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.108 ppm Count: 70 Average Difference: 3.042 +/- 0.638 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 72 Average Difference: 0.026 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 70 Average Difference: 0.638 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 70 Average Difference: -0.327 +/- 0.345 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 118.812 3.973 RESID 593 (M): C 172.571 172.571 175.808 -3.237 RESID 593 (M): CA 55.315 55.315 54.990 0.325 RESID 593 (M): CB 32.362 32.362 34.673 -2.311 RESID 593 (M): H 8.561 8.561 7.804 0.757 RESID 594 (E): N 122.917 122.917 122.249 0.668 RESID 594 (E): C 173.462 173.462 177.011 -3.549 RESID 594 (E): CA 56.350 56.350 56.612 -0.262 RESID 594 (E): CB 29.674 29.674 30.184 -0.510 RESID 594 (E): H 8.539 8.539 8.769 -0.230 RESID 595 (G): N 109.978 109.978 107.463 2.515 RESID 595 (G): C 170.285 170.285 173.822 -3.537 RESID 595 (G): CA 44.822 44.822 44.791 0.031 RESID 595 (G): H 8.387 8.387 7.780 0.607 RESID 596 (K): N 121.849 121.849 118.636 3.213 RESID 596 (K): C 171.403 171.403 175.554 -4.151 RESID 596 (K): CA 53.942 53.942 56.272 -2.330 RESID 596 (K): CB 31.959 31.959 31.292 0.667 RESID 596 (K): H 8.137 8.137 8.295 -0.158 RESID 597 (P): C 173.560 173.560 176.139 -2.579 RESID 597 (P): CA 62.855 62.855 63.329 -0.474 RESID 597 (P): CB 32.387 32.387 32.312 0.075 RESID 598 (K): N 121.659 121.659 120.750 0.909 RESID 598 (K): C 173.209 173.209 175.204 -1.995 RESID 598 (K): CA 56.286 56.286 55.529 0.757 RESID 598 (K): CB 32.387 32.387 34.029 -1.642 RESID 598 (K): H 8.382 8.382 7.592 0.790 RESID 599 (M): N 121.884 121.884 122.650 -0.766 RESID 599 (M): C 172.476 172.476 175.555 -3.079 RESID 599 (M): CA 55.038 55.038 55.394 -0.356 RESID 599 (M): CB 32.708 32.708 34.397 -1.689 RESID 599 (M): H 8.321 8.321 8.506 -0.185 RESID 600 (E): N 124.028 124.028 124.278 -0.250 RESID 600 (E): C 171.293 171.293 175.454 -4.161 RESID 600 (E): CA 53.952 53.952 54.066 -0.114 RESID 600 (E): CB 28.933 28.933 29.134 -0.201 RESID 600 (E): H 8.456 8.456 8.558 -0.102 RESID 601 (P): C 173.683 173.683 176.579 -2.896 RESID 601 (P): CA 63.104 63.104 63.333 -0.229 RESID 601 (P): CB 31.571 31.571 32.024 -0.453 RESID 602 (A): N 123.810 123.810 122.598 1.212 RESID 602 (A): C 174.973 174.973 177.486 -2.513 RESID 602 (A): CA 52.579 52.579 52.034 0.545 RESID 602 (A): CB 18.396 18.396 19.151 -0.755 RESID 602 (A): H 8.446 8.446 7.897 0.549 RESID 603 (A): N 123.060 123.060 128.028 -4.968 RESID 603 (A): C 174.957 174.957 178.010 -3.053 RESID 603 (A): CA 52.831 52.831 53.199 -0.368 RESID 603 (A): CB 18.511 18.511 19.122 -0.612 RESID 603 (A): H 8.331 8.331 8.513 -0.182 RESID 604 (S): N 113.944 113.944 113.924 0.020 RESID 604 (S): C 172.290 172.290 175.810 -3.520 RESID 604 (S): CA 58.565 58.565 57.410 1.155 RESID 604 (S): CB 63.553 63.553 64.282 -0.729 RESID 604 (S): H 8.191 8.191 7.931 0.260 RESID 605 (S): N 118.421 118.421 118.692 -0.271 RESID 605 (S): C 172.251 172.251 176.635 -4.384 RESID 605 (S): CA 59.674 59.674 61.682 -2.008 RESID 605 (S): CB 63.467 63.467 63.121 0.346 RESID 605 (S): H 8.442 8.442 8.939 -0.497 RESID 606 (Q): N 121.762 121.762 120.680 1.082 RESID 606 (Q): C 174.393 174.393 178.108 -3.715 RESID 606 (Q): CA 57.781 57.781 58.493 -0.712 RESID 606 (Q): CB 27.901 27.901 28.282 -0.381 RESID 606 (Q): H 8.361 8.361 8.450 -0.089 RESID 607 (A): N 122.525 122.525 121.040 1.485 RESID 607 (A): C 176.737 176.737 179.449 -2.712 RESID 607 (A): CA 54.398 54.398 54.657 -0.259 RESID 607 (A): CB 17.591 17.591 17.920 -0.329 RESID 607 (A): H 8.189 8.189 8.233 -0.044 RESID 608 (A): N 121.011 121.011 120.488 0.523 RESID 608 (A): C 177.306 177.306 179.644 -2.338 RESID 608 (A): CA 54.499 54.499 54.887 -0.388 RESID 608 (A): CB 18.152 18.152 18.212 -0.060 RESID 608 (A): H 8.054 8.054 7.661 0.393 RESID 609 (V): N 117.809 117.809 117.469 0.340 RESID 609 (V): C 174.481 174.481 178.016 -3.535 RESID 609 (V): CA 66.272 66.272 66.233 0.039 RESID 609 (V): CB 30.991 30.991 31.549 -0.558 RESID 609 (V): H 7.884 7.884 7.302 0.582 RESID 610 (E): N 119.578 119.578 119.391 0.187 RESID 610 (E): C 176.189 176.189 178.477 -2.288 RESID 610 (E): CA 58.981 58.981 59.987 -1.006 RESID 610 (E): CB 28.249 28.249 29.245 -0.996 RESID 610 (E): H 8.050 8.050 7.842 0.208 RESID 611 (E): N 119.896 119.896 118.821 1.075 RESID 611 (E): C 176.102 176.102 178.963 -2.861 RESID 611 (E): CA 59.065 59.065 59.416 -0.351 RESID 611 (E): CB 28.407 28.407 29.260 -0.853 RESID 611 (E): H 8.084 8.084 7.592 0.492 RESID 612 (L): N 120.255 120.255 118.963 1.292 RESID 612 (L): C 175.499 175.499 179.211 -3.712 RESID 612 (L): CA 57.766 57.766 56.946 0.820 RESID 612 (L): CB 41.673 41.673 40.751 0.922 RESID 612 (L): H 7.890 7.890 7.352 0.538 RESID 613 (R): N 119.566 119.566 119.032 0.534 RESID 613 (R): C 176.375 176.375 178.746 -2.371 RESID 613 (R): CA 60.238 60.238 59.889 0.349 RESID 613 (R): CB 29.383 29.383 29.703 -0.320 RESID 613 (R): H 8.664 8.664 7.823 0.841 RESID 614 (T): N 116.563 116.563 114.271 2.292 RESID 614 (T): C 173.276 173.276 176.448 -3.172 RESID 614 (T): CA 66.523 66.523 65.393 1.130 RESID 614 (T): CB 68.157 68.157 68.612 -0.455 RESID 614 (T): H 8.094 8.094 7.688 0.406 RESID 615 (Q): N 121.133 121.133 120.570 0.563 RESID 615 (Q): C 176.025 176.025 178.552 -2.527 RESID 615 (Q): CA 59.149 59.149 59.309 -0.160 RESID 615 (Q): CB 28.249 28.249 28.781 -0.532 RESID 615 (Q): H 8.130 8.130 7.657 0.472 RESID 616 (V): N 119.974 119.974 117.012 2.962 RESID 616 (V): C 174.130 174.130 177.692 -3.562 RESID 616 (V): CA 67.172 67.172 66.057 1.115 RESID 616 (V): CB 30.864 30.864 31.069 -0.205 RESID 616 (V): H 8.663 8.663 8.281 0.382 RESID 617 (R): N 120.178 120.178 121.192 -1.014 RESID 617 (R): C 176.463 176.463 178.531 -2.068 RESID 617 (R): CA 59.903 59.903 59.242 0.660 RESID 617 (R): CB 29.226 29.226 29.917 -0.691 RESID 617 (R): H 7.942 7.942 7.753 0.189 RESID 618 (E): N 120.055 120.055 119.386 0.669 RESID 618 (E): C 176.091 176.091 178.848 -2.757 RESID 618 (E): CA 59.107 59.107 58.379 0.728 RESID 618 (E): CB 28.470 28.470 28.882 -0.412 RESID 618 (E): H 8.206 8.206 7.909 0.297 RESID 619 (L): N 119.596 119.596 120.908 -1.312 RESID 619 (L): C 175.412 175.412 179.014 -3.602 RESID 619 (L): CA 57.792 57.792 58.529 -0.737 RESID 619 (L): CB 41.028 41.028 41.807 -0.779 RESID 619 (L): H 8.339 8.339 7.961 0.378 RESID 620 (R): N 118.253 118.253 118.774 -0.521 RESID 620 (R): C 175.160 175.160 178.775 -3.615 RESID 620 (R): CA 59.949 59.949 60.034 -0.085 RESID 620 (R): CB 29.042 29.042 30.220 -1.178 RESID 620 (R): H 8.405 8.405 7.894 0.511 RESID 621 (S): N 114.318 114.318 116.410 -2.092 RESID 621 (S): C 174.152 174.152 176.735 -2.583 RESID 621 (S): CA 61.594 61.594 62.326 -0.732 RESID 621 (S): CB 62.577 62.577 62.797 -0.220 RESID 621 (S): H 7.862 7.862 7.648 0.214 RESID 622 (I): N 123.691 123.691 123.203 0.488 RESID 622 (I): C 175.893 175.893 178.075 -2.182 RESID 622 (I): CA 65.332 65.332 65.276 0.056 RESID 622 (I): CB 37.774 37.774 38.176 -0.402 RESID 622 (I): H 8.331 8.331 7.764 0.567 RESID 623 (I): N 121.094 121.094 119.904 1.190 RESID 623 (I): C 174.404 174.404 178.339 -3.935 RESID 623 (I): CA 65.140 65.140 65.358 -0.218 RESID 623 (I): CB 37.267 37.267 37.368 -0.101 RESID 623 (I): H 8.351 8.351 7.814 0.537 RESID 624 (E): N 119.352 119.352 120.209 -0.857 RESID 624 (E): C 176.485 176.485 179.265 -2.780 RESID 624 (E): CA 59.415 59.415 60.070 -0.655 RESID 624 (E): CB 28.203 28.203 29.552 -1.349 RESID 624 (E): H 8.251 8.251 8.288 -0.037 RESID 625 (T): N 116.447 116.447 113.112 3.335 RESID 625 (T): C 173.560 173.560 176.811 -3.251 RESID 625 (T): CA 66.507 66.507 65.733 0.774 RESID 625 (T): CB 68.259 68.259 68.647 -0.388 RESID 625 (T): H 8.202 8.202 7.941 0.261 RESID 626 (M): N 122.740 122.740 121.335 1.405 RESID 626 (M): C 175.444 175.444 178.244 -2.800 RESID 626 (M): CA 59.415 59.415 59.550 -0.135 RESID 626 (M): CB 32.915 32.915 32.447 0.468 RESID 626 (M): H 8.495 8.495 8.178 0.317 RESID 627 (K): N 120.543 120.543 119.502 1.041 RESID 627 (K): C 176.080 176.080 179.158 -3.078 RESID 627 (K): CA 59.971 59.971 59.648 0.323 RESID 627 (K): CB 31.955 31.955 32.194 -0.239 RESID 627 (K): H 8.580 8.580 7.846 0.734 RESID 628 (D): N 119.427 119.427 120.194 -0.767 RESID 628 (D): C 175.236 175.236 178.722 -3.486 RESID 628 (D): CA 57.490 57.490 57.520 -0.030 RESID 628 (D): CB 40.839 40.839 40.727 0.112 RESID 628 (D): H 7.762 7.762 7.793 -0.031 RESID 629 (Q): N 119.617 119.617 119.252 0.365 RESID 629 (Q): CA 58.891 58.891 58.948 -0.057 RESID 629 (Q): CB 27.688 27.688 28.721 -1.033 RESID 629 (Q): H 8.456 8.456 8.050 0.406 RESID 630 (Q): N 119.192 119.192 119.125 0.067 RESID 630 (Q): C 174.973 174.973 178.415 -3.442 RESID 630 (Q): CA 59.140 59.140 58.449 0.691 RESID 630 (Q): CB 27.563 27.563 28.471 -0.908 RESID 630 (Q): H 8.548 8.548 7.906 0.642 RESID 631 (K): N 118.024 118.024 120.247 -2.223 RESID 631 (K): C 176.222 176.222 179.074 -2.852 RESID 631 (K): CA 59.409 59.409 59.655 -0.246 RESID 631 (K): CB 31.684 31.684 32.375 -0.691 RESID 631 (K): H 7.722 7.722 8.079 -0.357 RESID 632 (R): N 118.369 118.369 119.121 -0.752 RESID 632 (R): C 176.156 176.156 178.773 -2.617 RESID 632 (R): CA 59.409 59.409 59.716 -0.307 RESID 632 (R): CB 29.624 29.624 30.172 -0.548 RESID 632 (R): H 7.773 7.773 7.793 -0.020 RESID 633 (E): N 119.542 119.542 119.414 0.128 RESID 633 (E): C 175.883 175.883 179.127 -3.244 RESID 633 (E): CA 59.014 59.014 59.441 -0.427 RESID 633 (E): CB 28.284 28.284 29.534 -1.250 RESID 633 (E): H 8.391 8.391 7.564 0.827 RESID 634 (I): N 119.324 119.324 120.637 -1.313 RESID 634 (I): C 174.437 174.437 177.926 -3.489 RESID 634 (I): CA 63.516 63.516 65.059 -1.544 RESID 634 (I): CB 35.626 35.626 37.796 -2.170 RESID 634 (I): H 8.363 8.363 7.841 0.522 RESID 635 (K): N 119.273 119.273 119.835 -0.562 RESID 635 (K): C 176.397 176.397 179.127 -2.730 RESID 635 (K): CA 59.858 59.858 59.890 -0.032 RESID 635 (K): CB 31.484 31.484 32.030 -0.546 RESID 635 (K): H 7.844 7.844 7.926 -0.082 RESID 636 (Q): N 119.213 119.213 118.752 0.461 RESID 636 (Q): C 175.532 175.532 178.626 -3.094 RESID 636 (Q): CA 58.878 58.878 58.981 -0.103 RESID 636 (Q): CB 27.688 27.688 28.464 -0.776 RESID 636 (Q): H 7.894 7.894 7.813 0.081 RESID 637 (L): N 121.234 121.234 120.930 0.304 RESID 637 (L): C 175.937 175.937 179.179 -3.242 RESID 637 (L): CA 58.486 58.486 57.613 0.873 RESID 637 (L): CB 41.412 41.412 41.977 -0.565 RESID 637 (L): H 8.093 8.093 7.490 0.603 RESID 638 (L): N 118.970 118.970 119.593 -0.623 RESID 638 (L): C 176.912 176.912 178.989 -2.077 RESID 638 (L): CA 58.051 58.051 58.688 -0.637 RESID 638 (L): CB 40.846 40.846 41.695 -0.849 RESID 638 (L): H 8.795 8.795 7.797 0.998 RESID 639 (S): N 115.296 115.296 114.297 0.999 RESID 639 (S): C 174.130 174.130 176.430 -2.300 RESID 639 (S): CA 61.609 61.609 62.091 -0.482 RESID 639 (S): CB 62.457 62.457 62.994 -0.537 RESID 639 (S): H 8.145 8.145 7.814 0.331 RESID 640 (E): N 122.437 122.437 122.500 -0.063 RESID 640 (E): C 176.529 176.529 178.786 -2.257 RESID 640 (E): CA 59.157 59.157 59.279 -0.122 RESID 640 (E): CB 28.003 28.003 29.741 -1.738 RESID 640 (E): H 8.123 8.123 7.631 0.492 RESID 641 (L): N 121.845 121.845 120.742 1.103 RESID 641 (L): C 175.718 175.718 178.583 -2.865 RESID 641 (L): CA 58.037 58.037 57.806 0.231 RESID 641 (L): CB 40.591 40.591 42.172 -1.581 RESID 641 (L): H 8.663 8.663 7.978 0.685 RESID 642 (D): N 120.749 120.749 119.084 1.665 RESID 642 (D): C 175.587 175.587 178.831 -3.244 RESID 642 (D): CA 57.772 57.772 58.077 -0.305 RESID 642 (D): CB 40.312 40.312 40.590 -0.278 RESID 642 (D): H 8.527 8.527 7.935 0.592 RESID 643 (E): N 119.649 119.649 119.880 -0.231 RESID 643 (E): C 175.619 175.619 178.734 -3.115 RESID 643 (E): CA 58.956 58.956 59.206 -0.251 RESID 643 (E): CB 28.236 28.236 29.578 -1.342 RESID 643 (E): H 8.035 8.035 7.888 0.147 RESID 644 (E): N 118.804 118.804 118.782 0.022 RESID 644 (E): C 176.102 176.102 179.125 -3.023 RESID 644 (E): CA 58.867 58.867 59.224 -0.357 RESID 644 (E): CB 27.909 27.909 29.542 -1.633 RESID 644 (E): H 8.024 8.024 7.624 0.400 RESID 645 (K): N 118.824 118.824 118.906 -0.082 RESID 645 (K): C 176.848 176.848 178.857 -2.009 RESID 645 (K): CA 60.234 60.234 59.186 1.048 RESID 645 (K): CB 31.593 31.593 32.193 -0.600 RESID 645 (K): H 7.889 7.889 7.628 0.261 RESID 646 (K): N 119.745 119.745 120.320 -0.575 RESID 646 (K): C 176.933 176.933 179.039 -2.106 RESID 646 (K): CA 60.264 60.264 59.424 0.840 RESID 646 (K): CB 31.437 31.437 32.386 -0.949 RESID 646 (K): H 8.042 8.042 7.438 0.604 RESID 647 (I): N 119.713 119.713 118.718 0.995 RESID 647 (I): C 175.433 175.433 178.125 -2.692 RESID 647 (I): CA 64.886 64.886 64.728 0.158 RESID 647 (I): CB 37.714 37.714 37.499 0.215 RESID 647 (I): H 8.038 8.038 7.612 0.426 RESID 648 (R): N 120.784 120.784 120.356 0.428 RESID 648 (R): C 174.721 174.721 178.708 -3.987 RESID 648 (R): CA 60.218 60.218 59.645 0.572 RESID 648 (R): H 8.121 8.121 7.855 0.266 RESID 649 (L): N 121.582 121.582 120.768 0.814 RESID 649 (L): C 176.573 176.573 179.100 -2.527 RESID 649 (L): CA 58.047 58.047 57.811 0.236 RESID 649 (L): CB 40.730 40.730 41.964 -1.234 RESID 649 (L): H 8.613 8.613 8.199 0.414 RESID 650 (R): N 119.686 119.686 119.095 0.591 RESID 650 (R): C 175.992 175.992 178.835 -2.843 RESID 650 (R): CA 59.145 59.145 58.887 0.258 RESID 650 (R): CB 28.829 28.829 29.939 -1.110 RESID 650 (R): H 7.644 7.644 7.747 -0.103 RESID 651 (L): N 121.140 121.140 120.867 0.273 RESID 651 (L): C 175.433 175.433 178.618 -3.185 RESID 651 (L): CA 57.772 57.772 57.597 0.175 RESID 651 (L): CB 41.644 41.644 41.578 0.066 RESID 651 (L): H 8.175 8.175 7.910 0.265 RESID 652 (Q): N 118.409 118.409 118.499 -0.090 RESID 652 (Q): C 175.160 175.160 178.549 -3.389 RESID 652 (Q): CA 59.020 59.020 59.239 -0.219 RESID 652 (Q): CB 28.517 28.517 28.442 0.075 RESID 652 (Q): H 8.686 8.686 7.798 0.888 RESID 653 (M): N 118.707 118.707 117.675 1.032 RESID 653 (M): C 175.247 175.247 178.450 -3.203 RESID 653 (M): CA 60.242 60.242 58.434 1.808 RESID 653 (M): CB 31.589 31.589 32.088 -0.499 RESID 653 (M): H 7.883 7.883 7.734 0.149 RESID 654 (E): N 119.578 119.578 119.719 -0.141 RESID 654 (E): C 176.277 176.277 178.859 -2.582 RESID 654 (E): CA 59.145 59.145 59.498 -0.353 RESID 654 (E): CB 28.818 28.818 29.494 -0.676 RESID 654 (E): H 8.080 8.080 7.650 0.430 RESID 655 (V): N 119.714 119.714 120.031 -0.317 RESID 655 (V): C 174.218 174.218 178.087 -3.869 RESID 655 (V): CA 67.083 67.083 66.802 0.281 RESID 655 (V): CB 30.702 30.702 31.353 -0.651 RESID 655 (V): H 8.620 8.620 8.183 0.437 RESID 656 (N): N 119.340 119.340 117.730 1.610 RESID 656 (N): CA 56.151 56.151 56.117 0.034 RESID 656 (N): CB 37.274 37.274 37.787 -0.513 RESID 656 (N): H 8.353 8.353 8.222 0.131 RESID 657 (D): N 121.097 121.097 121.576 -0.479 RESID 657 (D): C 176.091 176.091 178.380 -2.289 RESID 657 (D): CA 57.510 57.510 56.907 0.603 RESID 657 (D): CB 39.460 39.460 40.771 -1.311 RESID 657 (D): H 8.103 8.103 7.533 0.570 RESID 658 (I): N 122.946 122.946 119.947 2.999 RESID 658 (I): C 174.218 174.218 178.010 -3.792 RESID 658 (I): CA 65.171 65.171 64.659 0.512 RESID 658 (I): CB 37.547 37.547 37.697 -0.150 RESID 658 (I): H 8.099 8.099 7.633 0.466 RESID 659 (K): N 118.621 118.621 120.206 -1.585 RESID 659 (K): C 176.255 176.255 178.909 -2.654 RESID 659 (K): CA 60.204 60.204 59.907 0.297 RESID 659 (K): CB 31.486 31.486 32.295 -0.809 RESID 659 (K): H 8.428 8.428 7.974 0.454 RESID 660 (K): N 117.734 117.734 119.245 -1.511 RESID 660 (K): C 175.806 175.806 178.710 -2.904 RESID 660 (K): CA 58.869 58.869 58.938 -0.069 RESID 660 (K): CB 31.618 31.618 32.498 -0.880 RESID 660 (K): H 7.809 7.809 7.833 -0.024 RESID 661 (A): N 122.152 122.152 122.416 -0.264 RESID 661 (A): C 176.744 176.744 179.686 -2.942 RESID 661 (A): CA 54.060 54.060 55.053 -0.993 RESID 661 (A): CB 17.727 17.727 18.144 -0.417 RESID 661 (A): H 7.758 7.758 7.637 0.121 RESID 662 (L): N 117.559 117.559 118.624 -1.065 RESID 662 (L): C 174.864 174.864 179.077 -4.213 RESID 662 (L): CA 56.138 56.138 57.510 -1.371 RESID 662 (L): CB 41.646 41.646 42.121 -0.475 RESID 662 (L): H 7.898 7.898 7.920 -0.022 RESID 663 (Q): N 117.521 117.521 117.030 0.491 RESID 663 (Q): C 173.002 173.002 177.255 -4.253 RESID 663 (Q): CA 56.399 56.399 57.805 -1.406 RESID 663 (Q): CB 28.458 28.458 29.389 -0.931 RESID 663 (Q): H 7.711 7.711 7.753 -0.042 RESID 664 (S): N 115.466 115.466 114.027 1.439 RESID 664 (S): C 170.285 170.285 174.429 -4.144 RESID 664 (S): CA 58.598 58.598 60.310 -1.712 RESID 664 (S): CB 63.777 63.777 64.047 -0.271 RESID 664 (S): H 7.891 7.891 8.006 -0.115 N HA C CA CB H RESID 594 (E): 0.668 ----- -3.549 -0.262 -0.510 -0.230 RESID 595 (G): 2.515 ----- -3.537 0.031 ----- 0.607 RESID 596 (K): 3.213 ----- -4.151 -2.330 0.667 -0.158 RESID 597 (P): ----- ----- -2.579 -0.474 0.075 ----- RESID 598 (K): 0.909 ----- -1.995 0.757 -1.642 0.790 RESID 599 (M): -0.766 ----- -3.079 -0.356 -1.689 -0.185 RESID 600 (E): -0.250 ----- -4.161 -0.114 -0.201 -0.102 RESID 601 (P): ----- ----- -2.896 -0.229 -0.453 ----- RESID 602 (A): 1.212 ----- -2.513 0.545 -0.755 0.549 RESID 603 (A): -4.968 ----- -3.053 -0.368 -0.612 -0.182 RESID 604 (S): 0.020 ----- -3.520 1.155 -0.729 0.260 RESID 605 (S): -0.271 ----- -4.384 -2.008 0.346 -0.497 RESID 606 (Q): 1.082 ----- -3.715 -0.712 -0.381 -0.089 RESID 607 (A): 1.485 ----- -2.712 -0.259 -0.329 -0.044 RESID 608 (A): 0.523 ----- -2.338 -0.388 -0.060 0.393 RESID 609 (V): 0.340 ----- -3.535 0.039 -0.558 0.582 RESID 610 (E): 0.187 ----- -2.288 -1.006 -0.996 0.208 RESID 611 (E): 1.075 ----- -2.861 -0.351 -0.853 0.492 RESID 612 (L): 1.292 ----- -3.712 0.820 0.922 0.538 RESID 613 (R): 0.534 ----- -2.371 0.349 -0.320 0.841 RESID 614 (T): 2.292 ----- -3.172 1.130 -0.455 0.406 RESID 615 (Q): 0.563 ----- -2.527 -0.160 -0.532 0.472 RESID 616 (V): 2.962 ----- -3.562 1.115 -0.205 0.382 RESID 617 (R): -1.014 ----- -2.068 0.660 -0.691 0.189 RESID 618 (E): 0.669 ----- -2.757 0.728 -0.412 0.297 RESID 619 (L): -1.312 ----- -3.602 -0.737 -0.779 0.378 RESID 620 (R): -0.521 ----- -3.615 -0.085 -1.178 0.511 RESID 621 (S): -2.092 ----- -2.583 -0.732 -0.220 0.214 RESID 622 (I): 0.488 ----- -2.182 0.056 -0.402 0.567 RESID 623 (I): 1.190 ----- -3.935 -0.218 -0.101 0.537 RESID 624 (E): -0.857 ----- -2.780 -0.655 -1.349 -0.037 RESID 625 (T): 3.335 ----- -3.251 0.774 -0.388 0.261 RESID 626 (M): 1.405 ----- -2.800 -0.135 0.468 0.317 RESID 627 (K): 1.041 ----- -3.078 0.323 -0.239 0.734 RESID 628 (D): -0.767 ----- -3.486 -0.030 0.112 -0.031 RESID 629 (Q): 0.365 ----- ----- -0.057 -1.033 0.406 RESID 630 (Q): 0.067 ----- -3.442 0.691 -0.908 0.642 RESID 631 (K): -2.223 ----- -2.852 -0.246 -0.691 -0.357 RESID 632 (R): -0.752 ----- -2.617 -0.307 -0.548 -0.020 RESID 633 (E): 0.128 ----- -3.244 -0.427 -1.250 0.827 RESID 634 (I): -1.313 ----- -3.489 -1.544 -2.170 0.522 RESID 635 (K): -0.562 ----- -2.730 -0.032 -0.546 -0.082 RESID 636 (Q): 0.461 ----- -3.094 -0.103 -0.776 0.081 RESID 637 (L): 0.304 ----- -3.242 0.873 -0.565 0.603 RESID 638 (L): -0.623 ----- -2.077 -0.637 -0.849 0.998 RESID 639 (S): 0.999 ----- -2.300 -0.482 -0.537 0.331 RESID 640 (E): -0.063 ----- -2.257 -0.122 -1.738 0.492 RESID 641 (L): 1.103 ----- -2.865 0.231 -1.581 0.685 RESID 642 (D): 1.665 ----- -3.244 -0.305 -0.278 0.592 RESID 643 (E): -0.231 ----- -3.115 -0.251 -1.342 0.147 RESID 644 (E): 0.022 ----- -3.023 -0.357 -1.633 0.400 RESID 645 (K): -0.082 ----- -2.009 1.048 -0.600 0.261 RESID 646 (K): -0.575 ----- -2.106 0.840 -0.949 0.604 RESID 647 (I): 0.995 ----- -2.692 0.158 0.215 0.426 RESID 648 (R): 0.428 ----- -3.987 0.572 ----- 0.266 RESID 649 (L): 0.814 ----- -2.527 0.236 -1.234 0.414 RESID 650 (R): 0.591 ----- -2.843 0.258 -1.110 -0.103 RESID 651 (L): 0.273 ----- -3.185 0.175 0.066 0.265 RESID 652 (Q): -0.090 ----- -3.389 -0.219 0.075 0.888 RESID 653 (M): 1.032 ----- -3.203 1.808 -0.499 0.149 RESID 654 (E): -0.141 ----- -2.582 -0.353 -0.676 0.430 RESID 655 (V): -0.317 ----- -3.869 0.281 -0.651 0.437 RESID 656 (N): 1.610 ----- ----- 0.034 -0.513 0.131 RESID 657 (D): -0.479 ----- -2.289 0.603 -1.311 0.570 RESID 658 (I): 2.999 ----- -3.792 0.512 -0.150 0.466 RESID 659 (K): -1.585 ----- -2.654 0.297 -0.809 0.454 RESID 660 (K): -1.511 ----- -2.904 -0.069 -0.880 -0.024 RESID 661 (A): -0.264 ----- -2.942 -0.993 -0.417 0.121 RESID 662 (L): -1.065 ----- -4.213 -1.371 -0.475 -0.022 RESID 663 (Q): 0.491 ----- -4.253 -1.406 -0.931 -0.042 RESID 664 (S): 1.439 ----- -4.144 -1.712 -0.271 -0.115 DATA CS_STAT_INFO N RMS: 1.435 ppm Count: 70 Average Difference: -0.344 +/- 1.404 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.129 ppm Count: 70 Average Difference: 3.068 +/- 0.618 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 72 Average Difference: 0.072 +/- 0.748 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 70 Average Difference: 0.633 +/- 0.608 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 70 Average Difference: -0.308 +/- 0.323 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 119.408 3.377 RESID 593 (M): C 172.571 172.571 176.146 -3.575 RESID 593 (M): CA 55.315 55.315 54.835 0.480 RESID 593 (M): CB 32.362 32.362 34.048 -1.686 RESID 593 (M): H 8.561 8.561 7.943 0.618 RESID 594 (E): N 122.917 122.917 124.190 -1.273 RESID 594 (E): C 173.462 173.462 177.112 -3.650 RESID 594 (E): CA 56.350 56.350 57.196 -0.846 RESID 594 (E): CB 29.674 29.674 30.303 -0.629 RESID 594 (E): H 8.539 8.539 8.846 -0.307 RESID 595 (G): N 109.978 109.978 106.781 3.197 RESID 595 (G): C 170.285 170.285 173.424 -3.139 RESID 595 (G): CA 44.822 44.822 44.634 0.188 RESID 595 (G): H 8.387 8.387 7.842 0.545 RESID 596 (K): N 121.849 121.849 119.203 2.646 RESID 596 (K): C 171.403 171.403 175.674 -4.271 RESID 596 (K): CA 53.942 53.942 56.435 -2.493 RESID 596 (K): CB 31.959 31.959 31.338 0.621 RESID 596 (K): H 8.137 8.137 8.368 -0.231 RESID 597 (P): C 173.560 173.560 176.757 -3.197 RESID 597 (P): CA 62.855 62.855 63.596 -0.741 RESID 597 (P): CB 32.387 32.387 32.413 -0.025 RESID 598 (K): N 121.659 121.659 120.912 0.747 RESID 598 (K): C 173.209 173.209 175.738 -2.529 RESID 598 (K): CA 56.286 56.286 55.632 0.654 RESID 598 (K): CB 32.387 32.387 32.787 -0.400 RESID 598 (K): H 8.382 8.382 7.860 0.522 RESID 599 (M): N 121.884 121.884 124.766 -2.882 RESID 599 (M): C 172.476 172.476 175.899 -3.423 RESID 599 (M): CA 55.038 55.038 55.758 -0.720 RESID 599 (M): CB 32.708 32.708 34.448 -1.740 RESID 599 (M): H 8.321 8.321 8.545 -0.224 RESID 600 (E): N 124.028 124.028 123.844 0.184 RESID 600 (E): C 171.293 171.293 175.412 -4.119 RESID 600 (E): CA 53.952 53.952 53.953 -0.001 RESID 600 (E): CB 28.933 28.933 29.391 -0.458 RESID 600 (E): H 8.456 8.456 8.471 -0.015 RESID 601 (P): C 173.683 173.683 176.627 -2.944 RESID 601 (P): CA 63.104 63.104 63.287 -0.183 RESID 601 (P): CB 31.571 31.571 32.063 -0.492 RESID 602 (A): N 123.810 123.810 123.063 0.747 RESID 602 (A): C 174.973 174.973 177.488 -2.515 RESID 602 (A): CA 52.579 52.579 51.870 0.709 RESID 602 (A): CB 18.396 18.396 19.527 -1.131 RESID 602 (A): H 8.446 8.446 7.939 0.507 RESID 603 (A): N 123.060 123.060 126.999 -3.939 RESID 603 (A): C 174.957 174.957 177.928 -2.971 RESID 603 (A): CA 52.831 52.831 53.220 -0.389 RESID 603 (A): CB 18.511 18.511 19.044 -0.533 RESID 603 (A): H 8.331 8.331 8.505 -0.174 RESID 604 (S): N 113.944 113.944 113.893 0.051 RESID 604 (S): C 172.290 172.290 175.739 -3.449 RESID 604 (S): CA 58.565 58.565 57.344 1.221 RESID 604 (S): CB 63.553 63.553 64.309 -0.756 RESID 604 (S): H 8.191 8.191 7.884 0.307 RESID 605 (S): N 118.421 118.421 119.085 -0.664 RESID 605 (S): C 172.251 172.251 176.561 -4.310 RESID 605 (S): CA 59.674 59.674 61.907 -2.233 RESID 605 (S): CB 63.467 63.467 63.093 0.374 RESID 605 (S): H 8.442 8.442 8.972 -0.530 RESID 606 (Q): N 121.762 121.762 120.809 0.953 RESID 606 (Q): C 174.393 174.393 178.072 -3.679 RESID 606 (Q): CA 57.781 57.781 58.622 -0.841 RESID 606 (Q): CB 27.901 27.901 28.305 -0.404 RESID 606 (Q): H 8.361 8.361 8.432 -0.071 RESID 607 (A): N 122.525 122.525 120.695 1.830 RESID 607 (A): C 176.737 176.737 179.350 -2.613 RESID 607 (A): CA 54.398 54.398 54.550 -0.152 RESID 607 (A): CB 17.591 17.591 17.884 -0.293 RESID 607 (A): H 8.189 8.189 8.281 -0.092 RESID 608 (A): N 121.011 121.011 120.049 0.962 RESID 608 (A): C 177.306 177.306 179.300 -1.994 RESID 608 (A): CA 54.499 54.499 54.628 -0.129 RESID 608 (A): CB 18.152 18.152 18.407 -0.255 RESID 608 (A): H 8.054 8.054 7.532 0.522 RESID 609 (V): N 117.809 117.809 118.392 -0.583 RESID 609 (V): C 174.481 174.481 178.062 -3.581 RESID 609 (V): CA 66.272 66.272 66.253 0.019 RESID 609 (V): CB 30.991 30.991 31.454 -0.463 RESID 609 (V): H 7.884 7.884 7.326 0.558 RESID 610 (E): N 119.578 119.578 120.279 -0.701 RESID 610 (E): C 176.189 176.189 178.729 -2.540 RESID 610 (E): CA 58.981 58.981 59.987 -1.006 RESID 610 (E): CB 28.249 28.249 29.311 -1.062 RESID 610 (E): H 8.050 8.050 7.736 0.314 RESID 611 (E): N 119.896 119.896 118.536 1.360 RESID 611 (E): C 176.102 176.102 179.282 -3.180 RESID 611 (E): CA 59.065 59.065 58.973 0.092 RESID 611 (E): CB 28.407 28.407 29.396 -0.989 RESID 611 (E): H 8.084 8.084 7.616 0.468 RESID 612 (L): N 120.255 120.255 119.444 0.811 RESID 612 (L): C 175.499 175.499 178.931 -3.432 RESID 612 (L): CA 57.766 57.766 56.959 0.807 RESID 612 (L): CB 41.673 41.673 40.925 0.748 RESID 612 (L): H 7.890 7.890 7.388 0.502 RESID 613 (R): N 119.566 119.566 119.024 0.542 RESID 613 (R): C 176.375 176.375 178.603 -2.228 RESID 613 (R): CA 60.238 60.238 59.848 0.390 RESID 613 (R): CB 29.383 29.383 29.686 -0.303 RESID 613 (R): H 8.664 8.664 7.893 0.771 RESID 614 (T): N 116.563 116.563 114.055 2.508 RESID 614 (T): C 173.276 173.276 176.562 -3.286 RESID 614 (T): CA 66.523 66.523 65.737 0.786 RESID 614 (T): CB 68.157 68.157 68.533 -0.376 RESID 614 (T): H 8.094 8.094 7.689 0.405 RESID 615 (Q): N 121.133 121.133 120.027 1.106 RESID 615 (Q): C 176.025 176.025 178.546 -2.521 RESID 615 (Q): CA 59.149 59.149 59.276 -0.127 RESID 615 (Q): CB 28.249 28.249 28.622 -0.372 RESID 615 (Q): H 8.130 8.130 7.588 0.542 RESID 616 (V): N 119.974 119.974 117.027 2.947 RESID 616 (V): C 174.130 174.130 177.963 -3.833 RESID 616 (V): CA 67.172 67.172 65.740 1.432 RESID 616 (V): CB 30.864 30.864 30.858 0.007 RESID 616 (V): H 8.663 8.663 7.964 0.699 RESID 617 (R): N 120.178 120.178 121.154 -0.976 RESID 617 (R): C 176.463 176.463 178.173 -1.710 RESID 617 (R): CA 59.903 59.903 59.459 0.444 RESID 617 (R): CB 29.226 29.226 30.025 -0.799 RESID 617 (R): H 7.942 7.942 7.857 0.085 RESID 618 (E): N 120.055 120.055 119.721 0.334 RESID 618 (E): C 176.091 176.091 179.104 -3.013 RESID 618 (E): CA 59.107 59.107 58.940 0.167 RESID 618 (E): CB 28.470 28.470 28.987 -0.517 RESID 618 (E): H 8.206 8.206 7.836 0.370 RESID 619 (L): N 119.596 119.596 120.008 -0.412 RESID 619 (L): C 175.412 175.412 179.112 -3.700 RESID 619 (L): CA 57.792 57.792 58.071 -0.279 RESID 619 (L): CB 41.028 41.028 41.669 -0.641 RESID 619 (L): H 8.339 8.339 8.038 0.301 RESID 620 (R): N 118.253 118.253 118.799 -0.546 RESID 620 (R): C 175.160 175.160 178.949 -3.789 RESID 620 (R): CA 59.949 59.949 59.558 0.391 RESID 620 (R): CB 29.042 29.042 30.121 -1.079 RESID 620 (R): H 8.405 8.405 7.805 0.600 RESID 621 (S): N 114.318 114.318 116.629 -2.311 RESID 621 (S): C 174.152 174.152 176.483 -2.331 RESID 621 (S): CA 61.594 61.594 62.057 -0.463 RESID 621 (S): CB 62.577 62.577 63.076 -0.499 RESID 621 (S): H 7.862 7.862 7.610 0.252 RESID 622 (I): N 123.691 123.691 123.799 -0.108 RESID 622 (I): C 175.893 175.893 178.048 -2.155 RESID 622 (I): CA 65.332 65.332 65.660 -0.328 RESID 622 (I): CB 37.774 37.774 38.132 -0.358 RESID 622 (I): H 8.331 8.331 7.991 0.340 RESID 623 (I): N 121.094 121.094 119.085 2.009 RESID 623 (I): C 174.404 174.404 178.251 -3.847 RESID 623 (I): CA 65.140 65.140 65.574 -0.434 RESID 623 (I): CB 37.267 37.267 37.160 0.106 RESID 623 (I): H 8.351 8.351 7.617 0.734 RESID 624 (E): N 119.352 119.352 119.844 -0.492 RESID 624 (E): C 176.485 176.485 179.079 -2.594 RESID 624 (E): CA 59.415 59.415 59.940 -0.525 RESID 624 (E): CB 28.203 28.203 29.585 -1.382 RESID 624 (E): H 8.251 8.251 7.682 0.569 RESID 625 (T): N 116.447 116.447 114.002 2.445 RESID 625 (T): C 173.560 173.560 176.831 -3.271 RESID 625 (T): CA 66.507 66.507 65.877 0.630 RESID 625 (T): CB 68.259 68.259 68.786 -0.527 RESID 625 (T): H 8.202 8.202 8.130 0.072 RESID 626 (M): N 122.740 122.740 120.896 1.844 RESID 626 (M): C 175.444 175.444 177.999 -2.555 RESID 626 (M): CA 59.415 59.415 59.547 -0.132 RESID 626 (M): CB 32.915 32.915 32.471 0.444 RESID 626 (M): H 8.495 8.495 8.447 0.048 RESID 627 (K): N 120.543 120.543 120.271 0.272 RESID 627 (K): C 176.080 176.080 179.081 -3.001 RESID 627 (K): CA 59.971 59.971 59.825 0.146 RESID 627 (K): CB 31.955 31.955 32.180 -0.225 RESID 627 (K): H 8.580 8.580 8.026 0.554 RESID 628 (D): N 119.427 119.427 119.897 -0.470 RESID 628 (D): C 175.236 175.236 178.754 -3.518 RESID 628 (D): CA 57.490 57.490 57.123 0.367 RESID 628 (D): CB 40.839 40.839 40.718 0.121 RESID 628 (D): H 7.762 7.762 7.797 -0.035 RESID 629 (Q): N 119.617 119.617 119.633 -0.016 RESID 629 (Q): CA 58.891 58.891 59.178 -0.287 RESID 629 (Q): CB 27.688 27.688 28.809 -1.121 RESID 629 (Q): H 8.456 8.456 7.786 0.670 RESID 630 (Q): N 119.192 119.192 119.026 0.166 RESID 630 (Q): C 174.973 174.973 178.552 -3.579 RESID 630 (Q): CA 59.140 59.140 58.543 0.597 RESID 630 (Q): CB 27.563 27.563 28.523 -0.960 RESID 630 (Q): H 8.548 8.548 8.010 0.538 RESID 631 (K): N 118.024 118.024 120.299 -2.275 RESID 631 (K): C 176.222 176.222 179.182 -2.960 RESID 631 (K): CA 59.409 59.409 59.553 -0.144 RESID 631 (K): CB 31.684 31.684 32.345 -0.661 RESID 631 (K): H 7.722 7.722 7.815 -0.093 RESID 632 (R): N 118.369 118.369 119.350 -0.981 RESID 632 (R): C 176.156 176.156 178.868 -2.712 RESID 632 (R): CA 59.409 59.409 59.713 -0.304 RESID 632 (R): CB 29.624 29.624 30.227 -0.604 RESID 632 (R): H 7.773 7.773 7.956 -0.183 RESID 633 (E): N 119.542 119.542 119.785 -0.243 RESID 633 (E): C 175.883 175.883 179.127 -3.244 RESID 633 (E): CA 59.014 59.014 59.172 -0.158 RESID 633 (E): CB 28.284 28.284 29.542 -1.258 RESID 633 (E): H 8.391 8.391 7.578 0.813 RESID 634 (I): N 119.324 119.324 120.678 -1.354 RESID 634 (I): C 174.437 174.437 178.211 -3.774 RESID 634 (I): CA 63.516 63.516 65.117 -1.601 RESID 634 (I): CB 35.626 35.626 37.755 -2.129 RESID 634 (I): H 8.363 8.363 7.972 0.391 RESID 635 (K): N 119.273 119.273 119.164 0.109 RESID 635 (K): C 176.397 176.397 179.002 -2.605 RESID 635 (K): CA 59.858 59.858 59.205 0.653 RESID 635 (K): CB 31.484 31.484 31.836 -0.352 RESID 635 (K): H 7.844 7.844 7.955 -0.111 RESID 636 (Q): N 119.213 119.213 119.589 -0.376 RESID 636 (Q): C 175.532 175.532 178.740 -3.208 RESID 636 (Q): CA 58.878 58.878 58.992 -0.114 RESID 636 (Q): CB 27.688 27.688 28.465 -0.777 RESID 636 (Q): H 7.894 7.894 7.554 0.340 RESID 637 (L): N 121.234 121.234 120.541 0.693 RESID 637 (L): C 175.937 175.937 179.069 -3.132 RESID 637 (L): CA 58.486 58.486 57.294 1.192 RESID 637 (L): CB 41.412 41.412 41.975 -0.563 RESID 637 (L): H 8.093 8.093 7.651 0.442 RESID 638 (L): N 118.970 118.970 120.218 -1.248 RESID 638 (L): C 176.912 176.912 178.991 -2.079 RESID 638 (L): CA 58.051 58.051 58.744 -0.693 RESID 638 (L): CB 40.846 40.846 41.749 -0.903 RESID 638 (L): H 8.795 8.795 7.556 1.239 RESID 639 (S): N 115.296 115.296 114.050 1.246 RESID 639 (S): C 174.130 174.130 176.500 -2.370 RESID 639 (S): CA 61.609 61.609 62.042 -0.433 RESID 639 (S): CB 62.457 62.457 62.978 -0.521 RESID 639 (S): H 8.145 8.145 7.801 0.344 RESID 640 (E): N 122.437 122.437 122.966 -0.529 RESID 640 (E): C 176.529 176.529 178.629 -2.100 RESID 640 (E): CA 59.157 59.157 59.354 -0.197 RESID 640 (E): CB 28.003 28.003 29.715 -1.712 RESID 640 (E): H 8.123 8.123 7.510 0.613 RESID 641 (L): N 121.845 121.845 119.947 1.898 RESID 641 (L): C 175.718 175.718 178.826 -3.108 RESID 641 (L): CA 58.037 58.037 57.721 0.315 RESID 641 (L): CB 40.591 40.591 42.066 -1.475 RESID 641 (L): H 8.663 8.663 7.978 0.685 RESID 642 (D): N 120.749 120.749 119.736 1.013 RESID 642 (D): C 175.587 175.587 178.793 -3.206 RESID 642 (D): CA 57.772 57.772 57.870 -0.098 RESID 642 (D): CB 40.312 40.312 40.485 -0.173 RESID 642 (D): H 8.527 8.527 7.878 0.649 RESID 643 (E): N 119.649 119.649 120.283 -0.634 RESID 643 (E): C 175.619 175.619 178.720 -3.101 RESID 643 (E): CA 58.956 58.956 59.571 -0.615 RESID 643 (E): CB 28.236 28.236 29.603 -1.367 RESID 643 (E): H 8.035 8.035 7.963 0.072 RESID 644 (E): N 118.804 118.804 118.676 0.128 RESID 644 (E): C 176.102 176.102 179.101 -2.999 RESID 644 (E): CA 58.867 58.867 59.199 -0.332 RESID 644 (E): CB 27.909 27.909 29.600 -1.691 RESID 644 (E): H 8.024 8.024 7.827 0.197 RESID 645 (K): N 118.824 118.824 119.165 -0.341 RESID 645 (K): C 176.848 176.848 178.875 -2.027 RESID 645 (K): CA 60.234 60.234 59.342 0.892 RESID 645 (K): CB 31.593 31.593 32.202 -0.609 RESID 645 (K): H 7.889 7.889 7.800 0.089 RESID 646 (K): N 119.745 119.745 120.053 -0.308 RESID 646 (K): C 176.933 176.933 179.110 -2.177 RESID 646 (K): CA 60.264 60.264 59.282 0.982 RESID 646 (K): CB 31.437 31.437 32.342 -0.905 RESID 646 (K): H 8.042 8.042 7.694 0.348 RESID 647 (I): N 119.713 119.713 119.943 -0.230 RESID 647 (I): C 175.433 175.433 178.157 -2.724 RESID 647 (I): CA 64.886 64.886 64.871 0.015 RESID 647 (I): CB 37.714 37.714 37.784 -0.070 RESID 647 (I): H 8.038 8.038 7.754 0.284 RESID 648 (R): N 120.784 120.784 120.303 0.481 RESID 648 (R): C 174.721 174.721 178.938 -4.217 RESID 648 (R): CA 60.218 60.218 59.606 0.612 RESID 648 (R): H 8.121 8.121 8.121 0.000 RESID 649 (L): N 121.582 121.582 119.981 1.601 RESID 649 (L): C 176.573 176.573 178.730 -2.157 RESID 649 (L): CA 58.047 58.047 58.156 -0.109 RESID 649 (L): CB 40.730 40.730 42.010 -1.280 RESID 649 (L): H 8.613 8.613 8.192 0.421 RESID 650 (R): N 119.686 119.686 119.619 0.067 RESID 650 (R): C 175.992 175.992 178.631 -2.639 RESID 650 (R): CA 59.145 59.145 59.247 -0.102 RESID 650 (R): CB 28.829 28.829 30.111 -1.282 RESID 650 (R): H 7.644 7.644 7.622 0.022 RESID 651 (L): N 121.140 121.140 120.398 0.742 RESID 651 (L): C 175.433 175.433 178.632 -3.199 RESID 651 (L): CA 57.772 57.772 57.669 0.103 RESID 651 (L): CB 41.644 41.644 41.562 0.082 RESID 651 (L): H 8.175 8.175 7.960 0.215 RESID 652 (Q): N 118.409 118.409 118.577 -0.168 RESID 652 (Q): C 175.160 175.160 178.432 -3.272 RESID 652 (Q): CA 59.020 59.020 59.082 -0.062 RESID 652 (Q): CB 28.517 28.517 28.384 0.133 RESID 652 (Q): H 8.686 8.686 7.654 1.032 RESID 653 (M): N 118.707 118.707 118.546 0.161 RESID 653 (M): C 175.247 175.247 178.575 -3.328 RESID 653 (M): CA 60.242 60.242 57.533 2.709 RESID 653 (M): CB 31.589 31.589 31.872 -0.283 RESID 653 (M): H 7.883 7.883 7.703 0.180 RESID 654 (E): N 119.578 119.578 120.484 -0.906 RESID 654 (E): C 176.277 176.277 179.054 -2.777 RESID 654 (E): CA 59.145 59.145 59.754 -0.609 RESID 654 (E): CB 28.818 28.818 29.673 -0.855 RESID 654 (E): H 8.080 8.080 7.746 0.334 RESID 655 (V): N 119.714 119.714 119.724 -0.010 RESID 655 (V): C 174.218 174.218 178.088 -3.870 RESID 655 (V): CA 67.083 67.083 67.013 0.070 RESID 655 (V): CB 30.702 30.702 31.374 -0.672 RESID 655 (V): H 8.620 8.620 8.177 0.443 RESID 656 (N): N 119.340 119.340 118.407 0.933 RESID 656 (N): CA 56.151 56.151 56.424 -0.273 RESID 656 (N): CB 37.274 37.274 38.006 -0.732 RESID 656 (N): H 8.353 8.353 8.308 0.045 RESID 657 (D): N 121.097 121.097 121.178 -0.081 RESID 657 (D): C 176.091 176.091 178.502 -2.411 RESID 657 (D): CA 57.510 57.510 57.092 0.418 RESID 657 (D): CB 39.460 39.460 40.900 -1.440 RESID 657 (D): H 8.103 8.103 7.894 0.209 RESID 658 (I): N 122.946 122.946 120.449 2.497 RESID 658 (I): C 174.218 174.218 177.897 -3.679 RESID 658 (I): CA 65.171 65.171 65.289 -0.118 RESID 658 (I): CB 37.547 37.547 37.991 -0.444 RESID 658 (I): H 8.099 8.099 7.808 0.291 RESID 659 (K): N 118.621 118.621 119.691 -1.070 RESID 659 (K): C 176.255 176.255 178.892 -2.637 RESID 659 (K): CA 60.204 60.204 59.635 0.569 RESID 659 (K): CB 31.486 31.486 32.273 -0.787 RESID 659 (K): H 8.428 8.428 8.149 0.279 RESID 660 (K): N 117.734 117.734 119.303 -1.569 RESID 660 (K): C 175.806 175.806 178.789 -2.983 RESID 660 (K): CA 58.869 58.869 59.142 -0.274 RESID 660 (K): CB 31.618 31.618 32.558 -0.940 RESID 660 (K): H 7.809 7.809 7.778 0.031 RESID 661 (A): N 122.152 122.152 122.293 -0.141 RESID 661 (A): C 176.744 176.744 179.313 -2.569 RESID 661 (A): CA 54.060 54.060 55.111 -1.051 RESID 661 (A): CB 17.727 17.727 18.406 -0.679 RESID 661 (A): H 7.758 7.758 8.041 -0.283 RESID 662 (L): N 117.559 117.559 118.588 -1.029 RESID 662 (L): C 174.864 174.864 179.069 -4.205 RESID 662 (L): CA 56.138 56.138 57.499 -1.361 RESID 662 (L): CB 41.646 41.646 42.125 -0.479 RESID 662 (L): H 7.898 7.898 7.880 0.018 RESID 663 (Q): N 117.521 117.521 117.619 -0.098 RESID 663 (Q): C 173.002 173.002 177.364 -4.362 RESID 663 (Q): CA 56.399 56.399 58.042 -1.643 RESID 663 (Q): CB 28.458 28.458 29.295 -0.837 RESID 663 (Q): H 7.711 7.711 7.863 -0.152 RESID 664 (S): N 115.466 115.466 114.929 0.537 RESID 664 (S): C 170.285 170.285 174.160 -3.875 RESID 664 (S): CA 58.598 58.598 60.074 -1.476 RESID 664 (S): CB 63.777 63.777 63.730 0.047 RESID 664 (S): H 7.891 7.891 7.715 0.176 N HA C CA CB H RESID 594 (E): -1.273 ----- -3.650 -0.846 -0.629 -0.307 RESID 595 (G): 3.197 ----- -3.139 0.188 ----- 0.545 RESID 596 (K): 2.646 ----- -4.271 -2.493 0.621 -0.231 RESID 597 (P): ----- ----- -3.197 -0.741 -0.025 ----- RESID 598 (K): 0.747 ----- -2.529 0.654 -0.400 0.522 RESID 599 (M): -2.882 ----- -3.423 -0.720 -1.740 -0.224 RESID 600 (E): 0.184 ----- -4.119 -0.001 -0.458 -0.015 RESID 601 (P): ----- ----- -2.944 -0.183 -0.492 ----- RESID 602 (A): 0.747 ----- -2.515 0.709 -1.131 0.507 RESID 603 (A): -3.939 ----- -2.971 -0.389 -0.533 -0.174 RESID 604 (S): 0.051 ----- -3.449 1.221 -0.756 0.307 RESID 605 (S): -0.664 ----- -4.310 -2.233 0.374 -0.530 RESID 606 (Q): 0.953 ----- -3.679 -0.841 -0.404 -0.071 RESID 607 (A): 1.830 ----- -2.613 -0.152 -0.293 -0.092 RESID 608 (A): 0.962 ----- -1.994 -0.129 -0.255 0.522 RESID 609 (V): -0.583 ----- -3.581 0.019 -0.463 0.558 RESID 610 (E): -0.701 ----- -2.540 -1.006 -1.062 0.314 RESID 611 (E): 1.360 ----- -3.180 0.092 -0.989 0.468 RESID 612 (L): 0.811 ----- -3.432 0.807 0.748 0.502 RESID 613 (R): 0.542 ----- -2.228 0.390 -0.303 0.771 RESID 614 (T): 2.508 ----- -3.286 0.786 -0.376 0.405 RESID 615 (Q): 1.106 ----- -2.521 -0.127 -0.372 0.542 RESID 616 (V): 2.947 ----- -3.833 1.432 0.007 0.699 RESID 617 (R): -0.976 ----- -1.710 0.444 -0.799 0.085 RESID 618 (E): 0.334 ----- -3.013 0.167 -0.517 0.370 RESID 619 (L): -0.412 ----- -3.700 -0.279 -0.641 0.301 RESID 620 (R): -0.546 ----- -3.789 0.391 -1.079 0.600 RESID 621 (S): -2.311 ----- -2.331 -0.463 -0.499 0.252 RESID 622 (I): -0.108 ----- -2.155 -0.328 -0.358 0.340 RESID 623 (I): 2.009 ----- -3.847 -0.434 0.106 0.734 RESID 624 (E): -0.492 ----- -2.594 -0.525 -1.382 0.569 RESID 625 (T): 2.445 ----- -3.271 0.630 -0.527 0.072 RESID 626 (M): 1.844 ----- -2.555 -0.132 0.444 0.048 RESID 627 (K): 0.272 ----- -3.001 0.146 -0.225 0.554 RESID 628 (D): -0.470 ----- -3.518 0.367 0.121 -0.035 RESID 629 (Q): -0.016 ----- ----- -0.287 -1.121 0.670 RESID 630 (Q): 0.166 ----- -3.579 0.597 -0.960 0.538 RESID 631 (K): -2.275 ----- -2.960 -0.144 -0.661 -0.093 RESID 632 (R): -0.981 ----- -2.712 -0.304 -0.604 -0.183 RESID 633 (E): -0.243 ----- -3.244 -0.158 -1.258 0.813 RESID 634 (I): -1.354 ----- -3.774 -1.601 -2.129 0.391 RESID 635 (K): 0.109 ----- -2.605 0.653 -0.352 -0.111 RESID 636 (Q): -0.376 ----- -3.208 -0.114 -0.777 0.340 RESID 637 (L): 0.693 ----- -3.132 1.192 -0.563 0.442 RESID 638 (L): -1.248 ----- -2.079 -0.693 -0.903 1.239 RESID 639 (S): 1.246 ----- -2.370 -0.433 -0.521 0.344 RESID 640 (E): -0.529 ----- -2.100 -0.197 -1.712 0.613 RESID 641 (L): 1.898 ----- -3.108 0.315 -1.475 0.685 RESID 642 (D): 1.013 ----- -3.206 -0.098 -0.173 0.649 RESID 643 (E): -0.634 ----- -3.101 -0.615 -1.367 0.072 RESID 644 (E): 0.128 ----- -2.999 -0.332 -1.691 0.197 RESID 645 (K): -0.341 ----- -2.027 0.892 -0.609 0.089 RESID 646 (K): -0.308 ----- -2.177 0.982 -0.905 0.348 RESID 647 (I): -0.230 ----- -2.724 0.015 -0.070 0.284 RESID 648 (R): 0.481 ----- -4.217 0.612 ----- 0.000 RESID 649 (L): 1.601 ----- -2.157 -0.109 -1.280 0.421 RESID 650 (R): 0.067 ----- -2.639 -0.102 -1.282 0.022 RESID 651 (L): 0.742 ----- -3.199 0.103 0.082 0.215 RESID 652 (Q): -0.168 ----- -3.272 -0.062 0.133 1.032 RESID 653 (M): 0.161 ----- -3.328 2.709 -0.283 0.180 RESID 654 (E): -0.906 ----- -2.777 -0.609 -0.855 0.334 RESID 655 (V): -0.010 ----- -3.870 0.070 -0.672 0.443 RESID 656 (N): 0.933 ----- ----- -0.273 -0.732 0.045 RESID 657 (D): -0.081 ----- -2.411 0.418 -1.440 0.209 RESID 658 (I): 2.497 ----- -3.679 -0.118 -0.444 0.291 RESID 659 (K): -1.070 ----- -2.637 0.569 -0.787 0.279 RESID 660 (K): -1.569 ----- -2.983 -0.274 -0.940 0.031 RESID 661 (A): -0.141 ----- -2.569 -1.051 -0.679 -0.283 RESID 662 (L): -1.029 ----- -4.205 -1.361 -0.479 0.018 RESID 663 (Q): -0.098 ----- -4.362 -1.643 -0.837 -0.152 RESID 664 (S): 0.537 ----- -3.875 -1.476 0.047 0.176 DATA CS_STAT_INFO N RMS: 1.390 ppm Count: 70 Average Difference: -0.203 +/- 1.385 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.148 ppm Count: 70 Average Difference: 3.082 +/- 0.646 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 72 Average Difference: 0.084 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 70 Average Difference: 0.632 +/- 0.577 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 70 Average Difference: -0.287 +/- 0.335 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 593 (M): N 122.785 122.785 119.387 3.398 RESID 593 (M): C 172.571 172.571 175.808 -3.237 RESID 593 (M): CA 55.315 55.315 54.901 0.414 RESID 593 (M): CB 32.362 32.362 34.332 -1.970 RESID 593 (M): H 8.561 8.561 7.869 0.692 RESID 594 (E): N 122.917 122.917 121.478 1.439 RESID 594 (E): C 173.462 173.462 176.700 -3.238 RESID 594 (E): CA 56.350 56.350 56.415 -0.065 RESID 594 (E): CB 29.674 29.674 30.572 -0.898 RESID 594 (E): H 8.539 8.539 8.749 -0.210 RESID 595 (G): N 109.978 109.978 108.255 1.723 RESID 595 (G): C 170.285 170.285 173.688 -3.403 RESID 595 (G): CA 44.822 44.822 44.773 0.049 RESID 595 (G): H 8.387 8.387 7.853 0.534 RESID 596 (K): N 121.849 121.849 118.885 2.964 RESID 596 (K): C 171.403 171.403 175.679 -4.276 RESID 596 (K): CA 53.942 53.942 56.186 -2.244 RESID 596 (K): CB 31.959 31.959 31.105 0.854 RESID 596 (K): H 8.137 8.137 8.358 -0.221 RESID 597 (P): C 173.560 173.560 176.701 -3.141 RESID 597 (P): CA 62.855 62.855 63.400 -0.545 RESID 597 (P): CB 32.387 32.387 32.367 0.020 RESID 598 (K): N 121.659 121.659 120.219 1.440 RESID 598 (K): C 173.209 173.209 175.329 -2.120 RESID 598 (K): CA 56.286 56.286 55.489 0.797 RESID 598 (K): CB 32.387 32.387 33.656 -1.269 RESID 598 (K): H 8.382 8.382 7.640 0.742 RESID 599 (M): N 121.884 121.884 121.121 0.763 RESID 599 (M): C 172.476 172.476 175.172 -2.696 RESID 599 (M): CA 55.038 55.038 55.065 -0.027 RESID 599 (M): CB 32.708 32.708 35.438 -2.730 RESID 599 (M): H 8.321 8.321 8.359 -0.038 RESID 600 (E): N 124.028 124.028 125.263 -1.235 RESID 600 (E): C 171.293 171.293 175.423 -4.130 RESID 600 (E): CA 53.952 53.952 54.325 -0.373 RESID 600 (E): CB 28.933 28.933 29.143 -0.210 RESID 600 (E): H 8.456 8.456 8.557 -0.101 RESID 601 (P): C 173.683 173.683 176.317 -2.634 RESID 601 (P): CA 63.104 63.104 63.449 -0.345 RESID 601 (P): CB 31.571 31.571 32.046 -0.475 RESID 602 (A): N 123.810 123.810 121.867 1.943 RESID 602 (A): C 174.973 174.973 177.776 -2.803 RESID 602 (A): CA 52.579 52.579 51.509 1.070 RESID 602 (A): CB 18.396 18.396 19.906 -1.510 RESID 602 (A): H 8.446 8.446 7.482 0.964 RESID 603 (A): N 123.060 123.060 125.594 -2.534 RESID 603 (A): C 174.957 174.957 177.786 -2.829 RESID 603 (A): CA 52.831 52.831 53.044 -0.213 RESID 603 (A): CB 18.511 18.511 19.090 -0.579 RESID 603 (A): H 8.331 8.331 8.458 -0.127 RESID 604 (S): N 113.944 113.944 113.983 -0.039 RESID 604 (S): C 172.290 172.290 175.825 -3.535 RESID 604 (S): CA 58.565 58.565 57.442 1.123 RESID 604 (S): CB 63.553 63.553 64.245 -0.692 RESID 604 (S): H 8.191 8.191 7.742 0.449 RESID 605 (S): N 118.421 118.421 119.865 -1.444 RESID 605 (S): C 172.251 172.251 176.742 -4.491 RESID 605 (S): CA 59.674 59.674 61.744 -2.070 RESID 605 (S): CB 63.467 63.467 63.021 0.446 RESID 605 (S): H 8.442 8.442 8.982 -0.540 RESID 606 (Q): N 121.762 121.762 120.961 0.801 RESID 606 (Q): C 174.393 174.393 178.016 -3.623 RESID 606 (Q): CA 57.781 57.781 58.487 -0.706 RESID 606 (Q): CB 27.901 27.901 28.287 -0.386 RESID 606 (Q): H 8.361 8.361 8.443 -0.082 RESID 607 (A): N 122.525 122.525 120.656 1.869 RESID 607 (A): C 176.737 176.737 179.369 -2.632 RESID 607 (A): CA 54.398 54.398 54.456 -0.058 RESID 607 (A): CB 17.591 17.591 17.921 -0.330 RESID 607 (A): H 8.189 8.189 8.221 -0.032 RESID 608 (A): N 121.011 121.011 120.849 0.162 RESID 608 (A): C 177.306 177.306 179.668 -2.362 RESID 608 (A): CA 54.499 54.499 54.768 -0.269 RESID 608 (A): CB 18.152 18.152 18.206 -0.054 RESID 608 (A): H 8.054 8.054 7.585 0.469 RESID 609 (V): N 117.809 117.809 117.563 0.246 RESID 609 (V): C 174.481 174.481 177.694 -3.213 RESID 609 (V): CA 66.272 66.272 66.191 0.081 RESID 609 (V): CB 30.991 30.991 31.502 -0.510 RESID 609 (V): H 7.884 7.884 7.492 0.392 RESID 610 (E): N 119.578 119.578 119.557 0.021 RESID 610 (E): C 176.189 176.189 178.412 -2.223 RESID 610 (E): CA 58.981 58.981 60.036 -1.055 RESID 610 (E): CB 28.249 28.249 29.038 -0.789 RESID 610 (E): H 8.050 8.050 7.999 0.051 RESID 611 (E): N 119.896 119.896 118.741 1.155 RESID 611 (E): C 176.102 176.102 179.118 -3.016 RESID 611 (E): CA 59.065 59.065 59.078 -0.013 RESID 611 (E): CB 28.407 28.407 29.202 -0.795 RESID 611 (E): H 8.084 8.084 7.744 0.340 RESID 612 (L): N 120.255 120.255 120.038 0.217 RESID 612 (L): C 175.499 175.499 178.931 -3.432 RESID 612 (L): CA 57.766 57.766 57.288 0.478 RESID 612 (L): CB 41.673 41.673 41.135 0.538 RESID 612 (L): H 7.890 7.890 7.394 0.496 RESID 613 (R): N 119.566 119.566 118.498 1.068 RESID 613 (R): C 176.375 176.375 178.729 -2.354 RESID 613 (R): CA 60.238 60.238 59.948 0.290 RESID 613 (R): CB 29.383 29.383 29.779 -0.396 RESID 613 (R): H 8.664 8.664 8.060 0.604 RESID 614 (T): N 116.563 116.563 113.050 3.513 RESID 614 (T): C 173.276 173.276 176.503 -3.227 RESID 614 (T): CA 66.523 66.523 65.337 1.186 RESID 614 (T): CB 68.157 68.157 68.544 -0.388 RESID 614 (T): H 8.094 8.094 7.700 0.394 RESID 615 (Q): N 121.133 121.133 119.955 1.178 RESID 615 (Q): C 176.025 176.025 178.479 -2.454 RESID 615 (Q): CA 59.149 59.149 59.398 -0.249 RESID 615 (Q): CB 28.249 28.249 28.468 -0.219 RESID 615 (Q): H 8.130 8.130 7.459 0.671 RESID 616 (V): N 119.974 119.974 116.978 2.996 RESID 616 (V): C 174.130 174.130 177.877 -3.747 RESID 616 (V): CA 67.172 67.172 65.920 1.252 RESID 616 (V): CB 30.864 30.864 30.878 -0.014 RESID 616 (V): H 8.663 8.663 8.199 0.464 RESID 617 (R): N 120.178 120.178 121.226 -1.048 RESID 617 (R): C 176.463 176.463 178.019 -1.556 RESID 617 (R): CA 59.903 59.903 59.209 0.694 RESID 617 (R): CB 29.226 29.226 29.830 -0.604 RESID 617 (R): H 7.942 7.942 7.621 0.321 RESID 618 (E): N 120.055 120.055 119.522 0.533 RESID 618 (E): C 176.091 176.091 179.103 -3.012 RESID 618 (E): CA 59.107 59.107 58.905 0.202 RESID 618 (E): CB 28.470 28.470 29.036 -0.566 RESID 618 (E): H 8.206 8.206 7.708 0.498 RESID 619 (L): N 119.596 119.596 120.648 -1.052 RESID 619 (L): C 175.412 175.412 178.981 -3.569 RESID 619 (L): CA 57.792 57.792 58.011 -0.219 RESID 619 (L): CB 41.028 41.028 41.805 -0.777 RESID 619 (L): H 8.339 8.339 7.838 0.501 RESID 620 (R): N 118.253 118.253 118.825 -0.572 RESID 620 (R): C 175.160 175.160 178.936 -3.776 RESID 620 (R): CA 59.949 59.949 59.734 0.215 RESID 620 (R): CB 29.042 29.042 30.148 -1.106 RESID 620 (R): H 8.405 8.405 8.044 0.361 RESID 621 (S): N 114.318 114.318 116.380 -2.062 RESID 621 (S): C 174.152 174.152 176.537 -2.385 RESID 621 (S): CA 61.594 61.594 61.714 -0.120 RESID 621 (S): CB 62.577 62.577 62.994 -0.417 RESID 621 (S): H 7.862 7.862 7.569 0.293 RESID 622 (I): N 123.691 123.691 123.191 0.500 RESID 622 (I): C 175.893 175.893 178.095 -2.202 RESID 622 (I): CA 65.332 65.332 65.550 -0.218 RESID 622 (I): CB 37.774 37.774 38.015 -0.241 RESID 622 (I): H 8.331 8.331 7.554 0.777 RESID 623 (I): N 121.094 121.094 118.416 2.678 RESID 623 (I): C 174.404 174.404 178.221 -3.817 RESID 623 (I): CA 65.140 65.140 65.280 -0.140 RESID 623 (I): CB 37.267 37.267 37.042 0.225 RESID 623 (I): H 8.351 8.351 7.514 0.837 RESID 624 (E): N 119.352 119.352 120.645 -1.293 RESID 624 (E): C 176.485 176.485 178.999 -2.514 RESID 624 (E): CA 59.415 59.415 59.622 -0.207 RESID 624 (E): CB 28.203 28.203 29.536 -1.333 RESID 624 (E): H 8.251 8.251 7.698 0.553 RESID 625 (T): N 116.447 116.447 112.654 3.793 RESID 625 (T): C 173.560 173.560 176.885 -3.325 RESID 625 (T): CA 66.507 66.507 65.506 1.001 RESID 625 (T): CB 68.259 68.259 68.778 -0.519 RESID 625 (T): H 8.202 8.202 8.006 0.196 RESID 626 (M): N 122.740 122.740 121.036 1.704 RESID 626 (M): C 175.444 175.444 178.168 -2.724 RESID 626 (M): CA 59.415 59.415 59.747 -0.332 RESID 626 (M): CB 32.915 32.915 32.300 0.615 RESID 626 (M): H 8.495 8.495 8.322 0.173 RESID 627 (K): N 120.543 120.543 119.898 0.645 RESID 627 (K): C 176.080 176.080 179.011 -2.931 RESID 627 (K): CA 59.971 59.971 59.658 0.313 RESID 627 (K): CB 31.955 31.955 32.235 -0.280 RESID 627 (K): H 8.580 8.580 8.039 0.541 RESID 628 (D): N 119.427 119.427 119.633 -0.206 RESID 628 (D): C 175.236 175.236 178.571 -3.335 RESID 628 (D): CA 57.490 57.490 57.209 0.281 RESID 628 (D): CB 40.839 40.839 40.419 0.421 RESID 628 (D): H 7.762 7.762 7.788 -0.026 RESID 629 (Q): N 119.617 119.617 119.945 -0.328 RESID 629 (Q): CA 58.891 58.891 59.061 -0.170 RESID 629 (Q): CB 27.688 27.688 28.706 -1.018 RESID 629 (Q): H 8.456 8.456 8.047 0.409 RESID 630 (Q): N 119.192 119.192 118.968 0.224 RESID 630 (Q): C 174.973 174.973 178.571 -3.598 RESID 630 (Q): CA 59.140 59.140 58.491 0.649 RESID 630 (Q): CB 27.563 27.563 28.405 -0.842 RESID 630 (Q): H 8.548 8.548 7.957 0.591 RESID 631 (K): N 118.024 118.024 120.675 -2.651 RESID 631 (K): C 176.222 176.222 179.134 -2.912 RESID 631 (K): CA 59.409 59.409 59.686 -0.277 RESID 631 (K): CB 31.684 31.684 32.364 -0.680 RESID 631 (K): H 7.722 7.722 7.834 -0.112 RESID 632 (R): N 118.369 118.369 119.275 -0.906 RESID 632 (R): C 176.156 176.156 178.770 -2.614 RESID 632 (R): CA 59.409 59.409 59.751 -0.342 RESID 632 (R): CB 29.624 29.624 30.191 -0.567 RESID 632 (R): H 7.773 7.773 7.884 -0.111 RESID 633 (E): N 119.542 119.542 119.804 -0.262 RESID 633 (E): C 175.883 175.883 179.238 -3.355 RESID 633 (E): CA 59.014 59.014 59.572 -0.558 RESID 633 (E): CB 28.284 28.284 29.493 -1.209 RESID 633 (E): H 8.391 8.391 7.773 0.618 RESID 634 (I): N 119.324 119.324 120.316 -0.992 RESID 634 (I): C 174.437 174.437 178.038 -3.601 RESID 634 (I): CA 63.516 63.516 64.978 -1.462 RESID 634 (I): CB 35.626 35.626 37.798 -2.172 RESID 634 (I): H 8.363 8.363 7.835 0.528 RESID 635 (K): N 119.273 119.273 119.897 -0.624 RESID 635 (K): C 176.397 176.397 179.088 -2.691 RESID 635 (K): CA 59.858 59.858 59.284 0.574 RESID 635 (K): CB 31.484 31.484 31.930 -0.447 RESID 635 (K): H 7.844 7.844 7.891 -0.047 RESID 636 (Q): N 119.213 119.213 119.373 -0.160 RESID 636 (Q): C 175.532 175.532 178.651 -3.119 RESID 636 (Q): CA 58.878 58.878 59.000 -0.122 RESID 636 (Q): CB 27.688 27.688 28.461 -0.773 RESID 636 (Q): H 7.894 7.894 7.901 -0.007 RESID 637 (L): N 121.234 121.234 121.033 0.201 RESID 637 (L): C 175.937 175.937 178.929 -2.992 RESID 637 (L): CA 58.486 58.486 57.879 0.607 RESID 637 (L): CB 41.412 41.412 42.062 -0.650 RESID 637 (L): H 8.093 8.093 7.555 0.538 RESID 638 (L): N 118.970 118.970 119.041 -0.071 RESID 638 (L): C 176.912 176.912 179.111 -2.199 RESID 638 (L): CA 58.051 58.051 58.318 -0.267 RESID 638 (L): CB 40.846 40.846 41.466 -0.620 RESID 638 (L): H 8.795 8.795 7.790 1.005 RESID 639 (S): N 115.296 115.296 115.082 0.214 RESID 639 (S): C 174.130 174.130 176.479 -2.349 RESID 639 (S): CA 61.609 61.609 61.959 -0.350 RESID 639 (S): CB 62.457 62.457 62.865 -0.408 RESID 639 (S): H 8.145 8.145 7.820 0.325 RESID 640 (E): N 122.437 122.437 122.469 -0.032 RESID 640 (E): C 176.529 176.529 178.675 -2.146 RESID 640 (E): CA 59.157 59.157 59.271 -0.114 RESID 640 (E): CB 28.003 28.003 29.674 -1.671 RESID 640 (E): H 8.123 8.123 7.561 0.562 RESID 641 (L): N 121.845 121.845 120.835 1.010 RESID 641 (L): C 175.718 175.718 178.897 -3.179 RESID 641 (L): CA 58.037 58.037 57.910 0.127 RESID 641 (L): CB 40.591 40.591 42.104 -1.513 RESID 641 (L): H 8.663 8.663 7.927 0.736 RESID 642 (D): N 120.749 120.749 118.937 1.812 RESID 642 (D): C 175.587 175.587 178.903 -3.316 RESID 642 (D): CA 57.772 57.772 57.550 0.222 RESID 642 (D): CB 40.312 40.312 40.123 0.189 RESID 642 (D): H 8.527 8.527 8.216 0.311 RESID 643 (E): N 119.649 119.649 120.143 -0.494 RESID 643 (E): C 175.619 175.619 178.611 -2.992 RESID 643 (E): CA 58.956 58.956 59.291 -0.335 RESID 643 (E): CB 28.236 28.236 29.672 -1.436 RESID 643 (E): H 8.035 8.035 7.730 0.305 RESID 644 (E): N 118.804 118.804 119.103 -0.299 RESID 644 (E): C 176.102 176.102 179.070 -2.968 RESID 644 (E): CA 58.867 58.867 59.256 -0.389 RESID 644 (E): CB 27.909 27.909 29.600 -1.691 RESID 644 (E): H 8.024 8.024 7.966 0.058 RESID 645 (K): N 118.824 118.824 119.024 -0.200 RESID 645 (K): C 176.848 176.848 178.792 -1.944 RESID 645 (K): CA 60.234 60.234 59.553 0.681 RESID 645 (K): CB 31.593 31.593 32.169 -0.576 RESID 645 (K): H 7.889 7.889 7.952 -0.063 RESID 646 (K): N 119.745 119.745 119.761 -0.016 RESID 646 (K): C 176.933 176.933 179.132 -2.199 RESID 646 (K): CA 60.264 60.264 59.339 0.925 RESID 646 (K): CB 31.437 31.437 32.349 -0.912 RESID 646 (K): H 8.042 8.042 7.523 0.519 RESID 647 (I): N 119.713 119.713 119.655 0.058 RESID 647 (I): C 175.433 175.433 178.198 -2.765 RESID 647 (I): CA 64.886 64.886 65.032 -0.146 RESID 647 (I): CB 37.714 37.714 37.639 0.075 RESID 647 (I): H 8.038 8.038 7.761 0.277 RESID 648 (R): N 120.784 120.784 120.129 0.655 RESID 648 (R): C 174.721 174.721 178.906 -4.185 RESID 648 (R): CA 60.218 60.218 59.633 0.585 RESID 648 (R): H 8.121 8.121 8.112 0.009 RESID 649 (L): N 121.582 121.582 120.130 1.452 RESID 649 (L): C 176.573 176.573 178.511 -1.938 RESID 649 (L): CA 58.047 58.047 58.152 -0.105 RESID 649 (L): CB 40.730 40.730 41.995 -1.265 RESID 649 (L): H 8.613 8.613 8.137 0.476 RESID 650 (R): N 119.686 119.686 119.401 0.285 RESID 650 (R): C 175.992 175.992 178.727 -2.735 RESID 650 (R): CA 59.145 59.145 59.324 -0.179 RESID 650 (R): CB 28.829 28.829 30.217 -1.388 RESID 650 (R): H 7.644 7.644 7.716 -0.072 RESID 651 (L): N 121.140 121.140 120.329 0.811 RESID 651 (L): C 175.433 175.433 178.458 -3.025 RESID 651 (L): CA 57.772 57.772 57.405 0.367 RESID 651 (L): CB 41.644 41.644 41.624 0.020 RESID 651 (L): H 8.175 8.175 7.916 0.259 RESID 652 (Q): N 118.409 118.409 118.349 0.060 RESID 652 (Q): C 175.160 175.160 178.085 -2.925 RESID 652 (Q): CA 59.020 59.020 59.191 -0.171 RESID 652 (Q): CB 28.517 28.517 28.492 0.025 RESID 652 (Q): H 8.686 8.686 7.680 1.006 RESID 653 (M): N 118.707 118.707 118.640 0.067 RESID 653 (M): C 175.247 175.247 178.831 -3.584 RESID 653 (M): CA 60.242 60.242 58.098 2.144 RESID 653 (M): CB 31.589 31.589 32.141 -0.552 RESID 653 (M): H 7.883 7.883 7.628 0.255 RESID 654 (E): N 119.578 119.578 119.841 -0.263 RESID 654 (E): C 176.277 176.277 179.033 -2.756 RESID 654 (E): CA 59.145 59.145 59.906 -0.761 RESID 654 (E): CB 28.818 28.818 29.467 -0.649 RESID 654 (E): H 8.080 8.080 7.642 0.438 RESID 655 (V): N 119.714 119.714 120.029 -0.315 RESID 655 (V): C 174.218 174.218 178.063 -3.845 RESID 655 (V): CA 67.083 67.083 66.750 0.333 RESID 655 (V): CB 30.702 30.702 31.331 -0.629 RESID 655 (V): H 8.620 8.620 7.721 0.899 RESID 656 (N): N 119.340 119.340 118.142 1.198 RESID 656 (N): CA 56.151 56.151 55.907 0.244 RESID 656 (N): CB 37.274 37.274 37.852 -0.578 RESID 656 (N): H 8.353 8.353 8.191 0.162 RESID 657 (D): N 121.097 121.097 121.469 -0.372 RESID 657 (D): C 176.091 176.091 178.444 -2.353 RESID 657 (D): CA 57.510 57.510 57.281 0.230 RESID 657 (D): CB 39.460 39.460 40.974 -1.514 RESID 657 (D): H 8.103 8.103 7.647 0.456 RESID 658 (I): N 122.946 122.946 120.078 2.868 RESID 658 (I): C 174.218 174.218 177.882 -3.664 RESID 658 (I): CA 65.171 65.171 64.925 0.245 RESID 658 (I): CB 37.547 37.547 37.887 -0.340 RESID 658 (I): H 8.099 8.099 7.827 0.272 RESID 659 (K): N 118.621 118.621 120.184 -1.563 RESID 659 (K): C 176.255 176.255 178.830 -2.575 RESID 659 (K): CA 60.204 60.204 59.856 0.348 RESID 659 (K): CB 31.486 31.486 32.292 -0.806 RESID 659 (K): H 8.428 8.428 7.953 0.475 RESID 660 (K): N 117.734 117.734 119.197 -1.463 RESID 660 (K): C 175.806 175.806 178.727 -2.921 RESID 660 (K): CA 58.869 58.869 59.061 -0.192 RESID 660 (K): CB 31.618 31.618 32.419 -0.801 RESID 660 (K): H 7.809 7.809 7.754 0.055 RESID 661 (A): N 122.152 122.152 121.866 0.286 RESID 661 (A): C 176.744 176.744 180.063 -3.319 RESID 661 (A): CA 54.060 54.060 55.018 -0.958 RESID 661 (A): CB 17.727 17.727 18.085 -0.358 RESID 661 (A): H 7.758 7.758 7.779 -0.021 RESID 662 (L): N 117.559 117.559 116.895 0.664 RESID 662 (L): C 174.864 174.864 178.280 -3.416 RESID 662 (L): CA 56.138 56.138 57.172 -1.034 RESID 662 (L): CB 41.646 41.646 42.026 -0.380 RESID 662 (L): H 7.898 7.898 7.770 0.128 RESID 663 (Q): N 117.521 117.521 116.708 0.813 RESID 663 (Q): C 173.002 173.002 177.208 -4.206 RESID 663 (Q): CA 56.399 56.399 57.946 -1.547 RESID 663 (Q): CB 28.458 28.458 28.996 -0.538 RESID 663 (Q): H 7.711 7.711 7.484 0.227 RESID 664 (S): N 115.466 115.466 114.392 1.074 RESID 664 (S): C 170.285 170.285 174.037 -3.752 RESID 664 (S): CA 58.598 58.598 60.083 -1.485 RESID 664 (S): CB 63.777 63.777 63.632 0.145 RESID 664 (S): H 7.891 7.891 7.873 0.018 N HA C CA CB H RESID 594 (E): 1.439 ----- -3.238 -0.065 -0.898 -0.210 RESID 595 (G): 1.723 ----- -3.403 0.049 ----- 0.534 RESID 596 (K): 2.964 ----- -4.276 -2.244 0.854 -0.221 RESID 597 (P): ----- ----- -3.141 -0.545 0.020 ----- RESID 598 (K): 1.440 ----- -2.120 0.797 -1.269 0.742 RESID 599 (M): 0.763 ----- -2.696 -0.027 -2.730 -0.038 RESID 600 (E): -1.235 ----- -4.130 -0.373 -0.210 -0.101 RESID 601 (P): ----- ----- -2.634 -0.345 -0.475 ----- RESID 602 (A): 1.943 ----- -2.803 1.070 -1.510 0.964 RESID 603 (A): -2.534 ----- -2.829 -0.213 -0.579 -0.127 RESID 604 (S): -0.039 ----- -3.535 1.123 -0.692 0.449 RESID 605 (S): -1.444 ----- -4.491 -2.070 0.446 -0.540 RESID 606 (Q): 0.801 ----- -3.623 -0.706 -0.386 -0.082 RESID 607 (A): 1.869 ----- -2.632 -0.058 -0.330 -0.032 RESID 608 (A): 0.162 ----- -2.362 -0.269 -0.054 0.469 RESID 609 (V): 0.246 ----- -3.213 0.081 -0.510 0.392 RESID 610 (E): 0.021 ----- -2.223 -1.055 -0.789 0.051 RESID 611 (E): 1.155 ----- -3.016 -0.013 -0.795 0.340 RESID 612 (L): 0.217 ----- -3.432 0.478 0.538 0.496 RESID 613 (R): 1.068 ----- -2.354 0.290 -0.396 0.604 RESID 614 (T): 3.513 ----- -3.227 1.186 -0.388 0.394 RESID 615 (Q): 1.178 ----- -2.454 -0.249 -0.219 0.671 RESID 616 (V): 2.996 ----- -3.747 1.252 -0.014 0.464 RESID 617 (R): -1.048 ----- -1.556 0.694 -0.604 0.321 RESID 618 (E): 0.533 ----- -3.012 0.202 -0.566 0.498 RESID 619 (L): -1.052 ----- -3.569 -0.219 -0.777 0.501 RESID 620 (R): -0.572 ----- -3.776 0.215 -1.106 0.361 RESID 621 (S): -2.062 ----- -2.385 -0.120 -0.417 0.293 RESID 622 (I): 0.500 ----- -2.202 -0.218 -0.241 0.777 RESID 623 (I): 2.678 ----- -3.817 -0.140 0.225 0.837 RESID 624 (E): -1.293 ----- -2.514 -0.207 -1.333 0.553 RESID 625 (T): 3.793 ----- -3.325 1.001 -0.519 0.196 RESID 626 (M): 1.704 ----- -2.724 -0.332 0.615 0.173 RESID 627 (K): 0.645 ----- -2.931 0.313 -0.280 0.541 RESID 628 (D): -0.206 ----- -3.335 0.281 0.421 -0.026 RESID 629 (Q): -0.328 ----- ----- -0.170 -1.018 0.409 RESID 630 (Q): 0.224 ----- -3.598 0.649 -0.842 0.591 RESID 631 (K): -2.651 ----- -2.912 -0.277 -0.680 -0.112 RESID 632 (R): -0.906 ----- -2.614 -0.342 -0.567 -0.111 RESID 633 (E): -0.262 ----- -3.355 -0.558 -1.209 0.618 RESID 634 (I): -0.992 ----- -3.601 -1.462 -2.172 0.528 RESID 635 (K): -0.624 ----- -2.691 0.574 -0.447 -0.047 RESID 636 (Q): -0.160 ----- -3.119 -0.122 -0.773 -0.007 RESID 637 (L): 0.201 ----- -2.992 0.607 -0.650 0.538 RESID 638 (L): -0.071 ----- -2.199 -0.267 -0.620 1.005 RESID 639 (S): 0.214 ----- -2.349 -0.350 -0.408 0.325 RESID 640 (E): -0.032 ----- -2.146 -0.114 -1.671 0.562 RESID 641 (L): 1.010 ----- -3.179 0.127 -1.513 0.736 RESID 642 (D): 1.812 ----- -3.316 0.222 0.189 0.311 RESID 643 (E): -0.494 ----- -2.992 -0.335 -1.436 0.305 RESID 644 (E): -0.299 ----- -2.968 -0.389 -1.691 0.058 RESID 645 (K): -0.200 ----- -1.944 0.681 -0.576 -0.063 RESID 646 (K): -0.016 ----- -2.199 0.925 -0.912 0.519 RESID 647 (I): 0.058 ----- -2.765 -0.146 0.075 0.277 RESID 648 (R): 0.655 ----- -4.185 0.585 ----- 0.009 RESID 649 (L): 1.452 ----- -1.938 -0.105 -1.265 0.476 RESID 650 (R): 0.285 ----- -2.735 -0.179 -1.388 -0.072 RESID 651 (L): 0.811 ----- -3.025 0.367 0.020 0.259 RESID 652 (Q): 0.060 ----- -2.925 -0.171 0.025 1.006 RESID 653 (M): 0.067 ----- -3.584 2.144 -0.552 0.255 RESID 654 (E): -0.263 ----- -2.756 -0.761 -0.649 0.438 RESID 655 (V): -0.315 ----- -3.845 0.333 -0.629 0.899 RESID 656 (N): 1.198 ----- ----- 0.244 -0.578 0.162 RESID 657 (D): -0.372 ----- -2.353 0.230 -1.514 0.456 RESID 658 (I): 2.868 ----- -3.664 0.245 -0.340 0.272 RESID 659 (K): -1.563 ----- -2.575 0.348 -0.806 0.475 RESID 660 (K): -1.463 ----- -2.921 -0.192 -0.801 0.055 RESID 661 (A): 0.286 ----- -3.319 -0.958 -0.358 -0.021 RESID 662 (L): 0.664 ----- -3.416 -1.034 -0.380 0.128 RESID 663 (Q): 0.813 ----- -4.206 -1.547 -0.538 0.227 RESID 664 (S): 1.074 ----- -3.752 -1.485 0.145 0.018 DATA CS_STAT_INFO N RMS: 1.412 ppm Count: 70 Average Difference: -0.400 +/- 1.364 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.093 ppm Count: 70 Average Difference: 3.030 +/- 0.625 ppm DATA CS_STAT_INFO CA RMS: 0.733 ppm Count: 72 Average Difference: 0.038 +/- 0.737 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 70 Average Difference: 0.621 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 70 Average Difference: -0.320 +/- 0.327 ppm