For BMRB entry 18986: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.641 -0.166 RESID 601 (S): CA 55.508 55.508 58.901 -3.393 RESID 601 (S): CB 61.220 61.220 63.559 -2.340 RESID 602 (H): HA 4.616 4.616 4.739 -0.123 RESID 602 (H): C 172.320 172.320 175.108 -2.788 RESID 602 (H): CA 53.854 53.854 55.257 -1.403 RESID 602 (H): CB 28.083 28.083 31.512 -3.429 RESID 603 (M): N 121.862 121.862 121.894 -0.032 RESID 603 (M): HA 4.425 4.425 4.442 -0.017 RESID 603 (M): C 173.948 173.948 176.550 -2.602 RESID 603 (M): CA 53.108 53.108 56.152 -3.044 RESID 603 (M): CB 30.049 30.049 32.746 -2.697 RESID 603 (M): H 8.394 8.394 8.743 -0.349 RESID 604 (G): N 110.382 110.382 107.886 2.496 RESID 604 (G): C 171.590 171.590 174.387 -2.797 RESID 604 (G): CA 42.617 42.617 45.016 -2.399 RESID 604 (G): H 8.411 8.411 8.403 0.008 RESID 605 (E): N 120.709 120.709 120.572 0.137 RESID 605 (E): HA 4.307 4.307 4.465 -0.158 RESID 605 (E): C 174.220 174.220 176.739 -2.519 RESID 605 (E): CA 53.966 53.966 55.909 -1.943 RESID 605 (E): CB 27.611 27.611 30.390 -2.779 RESID 605 (E): H 8.282 8.282 8.157 0.125 RESID 606 (S): N 116.679 116.679 114.951 1.728 RESID 606 (S): HA 4.405 4.405 4.228 0.177 RESID 606 (S): C 172.455 172.455 174.336 -1.881 RESID 606 (S): CA 56.028 56.028 59.157 -3.130 RESID 606 (S): CB 61.039 61.039 63.819 -2.780 RESID 606 (S): H 8.420 8.420 8.437 -0.017 RESID 607 (G): N 110.716 110.716 109.299 1.417 RESID 607 (G): C 171.173 171.173 173.341 -2.168 RESID 607 (G): CA 42.641 42.641 46.242 -3.601 RESID 607 (G): H 8.386 8.386 8.487 -0.101 RESID 608 (K): N 120.785 120.785 119.229 1.556 RESID 608 (K): HA 4.339 4.339 4.392 -0.053 RESID 608 (K): C 173.673 173.673 175.427 -1.754 RESID 608 (K): CA 53.365 53.365 56.045 -2.680 RESID 608 (K): CB 30.531 30.531 32.906 -2.375 RESID 608 (K): H 8.008 8.008 8.301 -0.293 RESID 609 (I): N 122.404 122.404 121.169 1.235 RESID 609 (I): HA 4.149 4.149 4.283 -0.134 RESID 609 (I): C 172.675 172.675 174.084 -1.409 RESID 609 (I): CA 58.003 58.003 60.659 -2.656 RESID 609 (I): CB 36.204 36.204 41.008 -4.804 RESID 609 (I): H 8.186 8.186 7.497 0.689 RESID 610 (D): N 125.357 125.357 122.382 2.975 RESID 610 (D): HA 4.703 4.703 4.986 -0.283 RESID 610 (D): C 173.668 173.668 175.731 -2.063 RESID 610 (D): CA 50.702 50.702 53.020 -2.318 RESID 610 (D): CB 38.690 38.690 43.564 -4.874 RESID 610 (D): H 8.369 8.369 8.248 0.121 RESID 611 (I): N 122.494 122.494 119.569 2.925 RESID 611 (I): HA 3.909 3.909 3.956 -0.047 RESID 611 (I): C 173.618 173.618 177.353 -3.735 RESID 611 (I): CA 60.040 60.040 63.477 -3.437 RESID 611 (I): CB 35.798 35.798 38.068 -2.270 RESID 611 (I): H 8.284 8.284 8.676 -0.392 RESID 612 (D): N 121.440 121.440 119.546 1.894 RESID 612 (D): HA 4.434 4.434 4.355 0.079 RESID 612 (D): C 175.129 175.129 178.403 -3.274 RESID 612 (D): CA 53.766 53.766 58.268 -4.502 RESID 612 (D): CB 38.138 38.138 39.906 -1.768 RESID 612 (D): H 8.279 8.279 8.597 -0.318 RESID 613 (T): N 114.422 114.422 112.099 2.323 RESID 613 (T): HA 4.106 4.106 4.134 -0.028 RESID 613 (T): C 173.338 173.338 175.433 -2.095 RESID 613 (T): CA 61.545 61.545 64.932 -3.387 RESID 613 (T): CB 66.267 66.267 68.823 -2.556 RESID 613 (T): H 7.866 7.866 8.272 -0.406 RESID 614 (I): N 121.654 121.654 118.865 2.789 RESID 614 (I): HA 4.029 4.029 4.146 -0.117 RESID 614 (I): C 174.471 174.471 177.967 -3.496 RESID 614 (I): CA 60.173 60.173 61.651 -1.478 RESID 614 (I): CB 35.815 35.815 37.993 -2.179 RESID 614 (I): H 7.819 7.819 7.533 0.286 RESID 615 (M): N 119.713 119.713 118.901 0.812 RESID 615 (M): HA 4.478 4.478 4.636 -0.158 RESID 615 (M): C 174.075 174.075 177.864 -3.789 RESID 615 (M): CA 52.764 52.764 57.512 -4.748 RESID 615 (M): CB 29.337 29.337 31.938 -2.601 RESID 615 (M): H 8.188 8.188 8.473 -0.285 RESID 616 (T): N 114.770 114.770 114.473 0.297 RESID 616 (T): HA 4.099 4.099 4.185 -0.086 RESID 616 (T): C 172.535 172.535 175.992 -3.457 RESID 616 (T): CA 61.112 61.112 64.754 -3.642 RESID 616 (T): CB 66.617 66.617 69.240 -2.623 RESID 616 (T): H 7.722 7.722 8.089 -0.367 RESID 617 (G): N 111.384 111.384 106.282 5.102 RESID 617 (G): C 171.437 171.437 173.677 -2.240 RESID 617 (G): CA 42.442 42.442 45.146 -2.704 RESID 617 (G): H 8.431 8.431 7.870 0.561 RESID 618 (K): N 120.996 120.996 120.735 0.261 RESID 618 (K): HA 4.667 4.667 4.839 -0.172 RESID 618 (K): CA 50.828 50.828 52.915 -2.087 RESID 618 (K): CB 29.477 29.477 34.788 -5.311 RESID 618 (K): H 7.821 7.821 7.898 -0.077 RESID 619 (P): HA 4.469 4.469 4.478 -0.009 RESID 619 (P): C 174.453 174.453 178.209 -3.756 RESID 619 (P): CA 60.192 60.192 62.545 -2.353 RESID 619 (P): CB 29.580 29.580 32.590 -3.010 RESID 620 (K): N 123.464 123.464 122.054 1.410 RESID 620 (K): HA 4.046 4.046 3.926 0.120 RESID 620 (K): C 174.895 174.895 178.247 -3.352 RESID 620 (K): CA 56.289 56.289 59.350 -3.061 RESID 620 (K): CB 30.454 30.454 31.330 -0.876 RESID 620 (K): H 8.728 8.728 8.727 0.001 RESID 621 (S): N 113.921 113.921 116.126 -2.205 RESID 621 (S): HA 4.336 4.336 4.181 0.155 RESID 621 (S): C 173.149 173.149 176.209 -3.060 RESID 621 (S): CA 56.691 56.691 60.441 -3.750 RESID 621 (S): CB 60.689 60.689 62.584 -1.895 RESID 621 (S): H 8.531 8.531 8.320 0.211 RESID 622 (A): N 124.177 124.177 124.114 0.063 RESID 622 (A): HA 4.168 4.168 4.023 0.145 RESID 622 (A): C 176.804 176.804 178.986 -2.182 RESID 622 (A): CA 52.368 52.368 55.171 -2.803 RESID 622 (A): CB 15.854 15.854 18.247 -2.393 RESID 622 (A): H 7.835 7.835 8.283 -0.448 RESID 623 (R): N 118.263 118.263 118.544 -0.281 RESID 623 (R): HA 3.950 3.950 3.951 -0.001 RESID 623 (R): C 175.683 175.683 178.407 -2.724 RESID 623 (R): CA 57.163 57.163 59.113 -1.950 RESID 623 (R): CB 27.451 27.451 29.441 -1.990 RESID 623 (R): H 8.148 8.148 8.191 -0.043 RESID 624 (E): N 117.953 117.953 119.997 -2.044 RESID 624 (E): HA 3.968 3.968 4.037 -0.069 RESID 624 (E): C 177.204 177.204 178.730 -1.526 RESID 624 (E): CA 56.857 56.857 59.164 -2.307 RESID 624 (E): CB 26.967 26.967 29.227 -2.260 RESID 624 (E): H 8.143 8.143 8.227 -0.084 RESID 625 (K): N 119.222 119.222 119.117 0.105 RESID 625 (K): HA 3.857 3.857 4.140 -0.283 RESID 625 (K): C 175.480 175.480 179.209 -3.729 RESID 625 (K): CA 57.487 57.487 59.136 -1.649 RESID 625 (K): CB 30.663 30.663 32.713 -2.050 RESID 625 (K): H 7.772 7.772 7.921 -0.149 RESID 626 (M): N 117.883 117.883 119.665 -1.782 RESID 626 (M): HA 3.807 3.807 4.026 -0.219 RESID 626 (M): C 175.278 175.278 178.403 -3.125 RESID 626 (M): CA 57.782 57.782 59.730 -1.948 RESID 626 (M): CB 30.657 30.657 32.743 -2.086 RESID 626 (M): H 8.367 8.367 8.583 -0.216 RESID 627 (M): N 116.185 116.185 117.354 -1.169 RESID 627 (M): HA 4.152 4.152 4.141 0.011 RESID 627 (M): C 176.393 176.393 178.423 -2.030 RESID 627 (M): CA 55.359 55.359 58.048 -2.689 RESID 627 (M): CB 28.803 28.803 31.207 -2.404 RESID 627 (M): H 8.197 8.197 8.762 -0.565 RESID 628 (K): N 119.859 119.859 120.524 -0.665 RESID 628 (K): HA 4.200 4.200 4.153 0.047 RESID 628 (K): C 175.885 175.885 179.345 -3.460 RESID 628 (K): CA 55.077 55.077 59.517 -4.440 RESID 628 (K): CB 28.531 28.531 32.246 -3.715 RESID 628 (K): H 7.700 7.700 7.421 0.279 RESID 629 (I): N 119.001 119.001 120.343 -1.342 RESID 629 (I): HA 3.548 3.548 3.626 -0.078 RESID 629 (I): C 174.891 174.891 177.893 -3.002 RESID 629 (I): CA 62.265 62.265 65.512 -3.247 RESID 629 (I): CB 33.849 33.849 37.969 -4.120 RESID 629 (I): H 7.970 7.970 8.286 -0.316 RESID 630 (I): N 120.737 120.737 117.350 3.387 RESID 630 (I): HA 3.467 3.467 3.620 -0.153 RESID 630 (I): C 173.875 173.875 177.766 -3.891 RESID 630 (I): CA 62.754 62.754 64.852 -2.098 RESID 630 (I): CB 34.277 34.277 36.868 -2.591 RESID 630 (I): H 8.213 8.213 8.135 0.078 RESID 631 (E): N 119.546 119.546 121.416 -1.870 RESID 631 (E): HA 4.065 4.065 3.992 0.073 RESID 631 (E): C 177.300 177.300 179.351 -2.051 RESID 631 (E): CA 56.980 56.980 59.708 -2.728 RESID 631 (E): CB 26.993 26.993 29.499 -2.506 RESID 631 (E): H 7.742 7.742 8.095 -0.353 RESID 632 (I): N 121.547 121.547 121.636 -0.089 RESID 632 (I): HA 3.683 3.683 3.757 -0.074 RESID 632 (I): C 175.454 175.454 178.398 -2.944 RESID 632 (I): CA 62.656 62.656 65.890 -3.234 RESID 632 (I): CB 35.830 35.830 38.089 -2.259 RESID 632 (I): H 8.013 8.013 8.326 -0.313 RESID 633 (I): N 121.605 121.605 119.717 1.888 RESID 633 (I): HA 3.335 3.335 3.580 -0.245 RESID 633 (I): C 174.558 174.558 177.891 -3.333 RESID 633 (I): CA 63.919 63.919 65.442 -1.524 RESID 633 (I): CB 35.284 35.284 37.009 -1.725 RESID 633 (I): H 8.594 8.594 8.446 0.148 RESID 634 (D): N 118.706 118.706 120.514 -1.808 RESID 634 (D): HA 4.435 4.435 4.298 0.137 RESID 634 (D): C 176.574 176.574 178.523 -1.949 RESID 634 (D): CA 54.571 54.571 57.590 -3.019 RESID 634 (D): CB 37.914 37.914 41.227 -3.312 RESID 634 (D): H 8.724 8.724 8.508 0.216 RESID 635 (S): N 114.064 114.064 115.989 -1.925 RESID 635 (S): HA 4.232 4.232 4.228 0.004 RESID 635 (S): C 174.487 174.487 177.190 -2.703 RESID 635 (S): CA 58.540 58.540 61.670 -3.130 RESID 635 (S): CB 60.319 60.319 63.177 -2.858 RESID 635 (S): H 7.992 7.992 8.130 -0.138 RESID 636 (L): N 122.493 122.493 123.116 -0.623 RESID 636 (L): HA 4.254 4.254 4.240 0.014 RESID 636 (L): C 176.194 176.194 178.526 -2.332 RESID 636 (L): CA 54.095 54.095 57.147 -3.052 RESID 636 (L): CB 39.706 39.706 41.414 -1.708 RESID 636 (L): H 8.169 8.169 8.624 -0.455 RESID 637 (A): N 121.891 121.891 120.093 1.798 RESID 637 (A): HA 4.089 4.089 4.404 -0.315 RESID 637 (A): C 175.131 175.131 178.229 -3.098 RESID 637 (A): CA 50.336 50.336 53.777 -3.441 RESID 637 (A): CB 15.488 15.488 18.475 -2.987 RESID 637 (A): H 8.482 8.482 8.116 0.366 RESID 638 (V): N 117.140 117.140 116.268 0.872 RESID 638 (V): HA 3.935 3.935 3.901 0.034 RESID 638 (V): C 174.712 174.712 176.522 -1.810 RESID 638 (V): CA 62.001 62.001 63.721 -1.720 RESID 638 (V): CB 29.351 29.351 32.167 -2.816 RESID 638 (V): H 7.291 7.291 7.624 -0.333 RESID 639 (S): N 114.143 114.143 115.273 -1.130 RESID 639 (S): HA 4.481 4.481 4.533 -0.052 RESID 639 (S): C 172.122 172.122 174.017 -1.895 RESID 639 (S): CA 56.002 56.002 59.760 -3.758 RESID 639 (S): CB 60.921 60.921 64.380 -3.459 RESID 639 (S): H 7.918 7.918 8.154 -0.236 RESID 640 (S): N 115.370 115.370 116.150 -0.780 RESID 640 (S): HA 4.711 4.711 4.906 -0.195 RESID 640 (S): C 171.185 171.185 174.369 -3.184 RESID 640 (S): CA 55.009 55.009 56.896 -1.887 RESID 640 (S): CB 61.974 61.974 65.116 -3.142 RESID 640 (S): H 7.765 7.765 7.970 -0.205 RESID 641 (E): N 119.994 119.994 119.245 0.749 RESID 641 (E): HA 4.044 4.044 4.134 -0.090 RESID 641 (E): C 173.167 173.167 175.925 -2.758 RESID 641 (E): CA 56.651 56.651 59.209 -2.558 RESID 641 (E): CB 27.484 27.484 29.692 -2.208 RESID 641 (E): H 8.363 8.363 8.866 -0.503 RESID 642 (C): N 110.257 110.257 111.328 -1.071 RESID 642 (C): HA 4.459 4.459 4.661 -0.202 RESID 642 (C): C 168.058 168.058 172.677 -4.619 RESID 642 (C): CA 50.946 50.946 55.430 -4.484 RESID 642 (C): CB 41.361 41.361 31.362 9.999 RESID 642 (C): H 7.881 7.881 7.323 0.558 RESID 643 (A): N 123.922 123.922 122.622 1.300 RESID 643 (A): HA 4.638 4.638 4.748 -0.110 RESID 643 (A): C 172.517 172.517 176.472 -3.955 RESID 643 (A): CA 47.620 47.620 50.549 -2.929 RESID 643 (A): CB 19.444 19.444 20.338 -0.894 RESID 643 (A): H 9.787 9.787 9.052 0.735 RESID 644 (K): N 128.479 128.479 125.941 2.538 RESID 644 (K): HA 4.511 4.511 4.346 0.165 RESID 644 (K): C 176.945 176.945 177.759 -0.814 RESID 644 (K): CA 54.338 54.338 56.776 -2.438 RESID 644 (K): CB 29.942 29.942 31.811 -1.869 RESID 644 (K): H 9.809 9.809 8.946 0.863 RESID 645 (V): N 124.257 124.257 127.507 -3.250 RESID 645 (V): HA 3.648 3.648 3.714 -0.066 RESID 645 (V): C 173.996 173.996 176.681 -2.685 RESID 645 (V): CA 64.862 64.862 64.464 0.398 RESID 645 (V): CB 29.201 29.201 31.598 -2.397 RESID 645 (V): H 8.458 8.458 9.298 -0.840 RESID 646 (K): N 117.598 117.598 121.190 -3.592 RESID 646 (K): HA 4.007 4.007 3.927 0.080 RESID 646 (K): C 176.047 176.047 178.252 -2.205 RESID 646 (K): CA 57.245 57.245 60.472 -3.227 RESID 646 (K): CB 29.398 29.398 32.135 -2.737 RESID 646 (K): H 8.706 8.706 9.345 -0.639 RESID 647 (D): N 119.229 119.229 119.039 0.190 RESID 647 (D): HA 4.618 4.618 4.494 0.124 RESID 647 (D): C 175.211 175.211 178.769 -3.558 RESID 647 (D): CA 54.323 54.323 57.227 -2.904 RESID 647 (D): CB 38.738 38.738 40.836 -2.098 RESID 647 (D): H 7.012 7.012 7.937 -0.925 RESID 648 (I): N 121.939 121.939 120.820 1.119 RESID 648 (I): HA 3.381 3.381 3.659 -0.278 RESID 648 (I): C 175.243 175.243 177.933 -2.690 RESID 648 (I): CA 63.041 63.041 65.086 -2.045 RESID 648 (I): CB 35.962 35.962 37.781 -1.819 RESID 648 (I): H 8.152 8.152 7.642 0.510 RESID 649 (L): N 117.310 117.310 120.773 -3.463 RESID 649 (L): HA 3.873 3.873 3.810 0.063 RESID 649 (L): C 176.439 176.439 178.853 -2.414 RESID 649 (L): CA 55.885 55.885 58.459 -2.574 RESID 649 (L): CB 39.306 39.306 41.595 -2.289 RESID 649 (L): H 8.638 8.638 8.741 -0.103 RESID 650 (K): N 118.810 118.810 118.276 0.534 RESID 650 (K): HA 4.046 4.046 4.060 -0.014 RESID 650 (K): C 176.801 176.801 179.237 -2.436 RESID 650 (K): CA 57.051 57.051 58.779 -1.728 RESID 650 (K): CB 30.064 30.064 31.528 -1.464 RESID 650 (K): H 7.296 7.296 7.953 -0.657 RESID 651 (E): N 117.713 117.713 120.651 -2.938 RESID 651 (E): HA 4.108 4.108 4.084 0.024 RESID 651 (E): C 176.903 176.903 178.905 -2.002 RESID 651 (E): CA 55.810 55.810 58.927 -3.117 RESID 651 (E): CB 27.448 27.448 29.280 -1.833 RESID 651 (E): H 8.036 8.036 8.414 -0.378 RESID 652 (A): N 121.206 121.206 121.900 -0.694 RESID 652 (A): HA 3.998 3.998 4.037 -0.039 RESID 652 (A): C 176.766 176.766 179.929 -3.163 RESID 652 (A): CA 51.734 51.734 55.230 -3.496 RESID 652 (A): CB 15.316 15.316 18.202 -2.886 RESID 652 (A): H 8.973 8.973 8.624 0.349 RESID 653 (Q): N 117.768 117.768 117.331 0.437 RESID 653 (Q): HA 4.477 4.477 4.363 0.114 RESID 653 (Q): C 177.388 177.388 179.069 -1.681 RESID 653 (Q): CA 56.060 56.060 58.208 -2.148 RESID 653 (Q): CB 26.769 26.769 28.714 -1.945 RESID 653 (Q): H 8.059 8.059 8.138 -0.079 RESID 654 (Q): N 117.979 117.979 118.773 -0.794 RESID 654 (Q): HA 4.177 4.177 4.114 0.063 RESID 654 (Q): C 174.834 174.834 177.813 -2.979 RESID 654 (Q): CA 55.418 55.418 58.124 -2.706 RESID 654 (Q): CB 25.977 25.977 28.705 -2.728 RESID 654 (Q): H 7.495 7.495 7.698 -0.203 RESID 655 (V): N 110.080 110.080 118.156 -8.076 RESID 655 (V): HA 4.527 4.527 3.875 0.652 RESID 655 (V): C 173.369 173.369 176.610 -3.241 RESID 655 (V): CA 58.067 58.067 64.822 -6.755 RESID 655 (V): CB 28.184 28.184 32.581 -4.397 RESID 655 (V): H 7.197 7.197 8.043 -0.846 RESID 656 (G): N 107.089 107.089 106.493 0.596 RESID 656 (G): C 171.639 171.639 172.955 -1.316 RESID 656 (G): CA 43.311 43.311 44.975 -1.664 RESID 656 (G): H 7.541 7.541 7.926 -0.385 RESID 657 (I): N 121.266 121.266 118.035 3.231 RESID 657 (I): HA 4.134 4.134 4.500 -0.366 RESID 657 (I): C 171.885 171.885 174.059 -2.174 RESID 657 (I): CA 58.230 58.230 59.342 -1.112 RESID 657 (I): CB 35.191 35.191 42.426 -7.235 RESID 657 (I): H 7.633 7.633 7.613 0.020 RESID 658 (E): N 127.252 127.252 120.743 6.509 RESID 658 (E): HA 4.203 4.203 4.893 -0.690 RESID 658 (E): C 175.316 175.316 177.418 -2.102 RESID 658 (E): CA 54.360 54.360 54.361 -0.001 RESID 658 (E): CB 27.610 27.610 32.647 -5.037 RESID 658 (E): H 8.690 8.690 8.326 0.364 RESID 659 (K): N 124.533 124.533 125.243 -0.710 RESID 659 (K): HA 3.788 3.788 3.769 0.019 RESID 659 (K): C 175.170 175.170 178.335 -3.165 RESID 659 (K): CA 58.171 58.171 60.884 -2.713 RESID 659 (K): CB 30.117 30.117 31.942 -1.825 RESID 659 (K): H 8.706 8.706 9.058 -0.352 RESID 660 (S): N 113.137 113.137 115.159 -2.022 RESID 660 (S): HA 4.273 4.273 4.268 0.005 RESID 660 (S): C 173.939 173.939 176.658 -2.719 RESID 660 (S): CA 58.350 58.350 60.756 -2.406 RESID 660 (S): CB 59.504 59.504 62.537 -3.033 RESID 660 (S): H 8.777 8.777 8.702 0.075 RESID 661 (N): N 119.986 119.986 121.163 -1.177 RESID 661 (N): HA 4.706 4.706 4.400 0.306 RESID 661 (N): C 174.516 174.516 177.816 -3.300 RESID 661 (N): CA 52.048 52.048 56.833 -4.785 RESID 661 (N): CB 36.743 36.743 38.566 -1.823 RESID 661 (N): H 7.486 7.486 8.680 -1.194 RESID 662 (I): N 120.639 120.639 121.025 -0.386 RESID 662 (I): HA 3.446 3.446 3.649 -0.203 RESID 662 (I): C 174.252 174.252 177.898 -3.646 RESID 662 (I): CA 62.606 62.606 65.751 -3.146 RESID 662 (I): CB 34.423 34.423 37.753 -3.330 RESID 662 (I): H 7.999 7.999 8.541 -0.542 RESID 663 (E): N 117.706 117.706 119.283 -1.577 RESID 663 (E): HA 3.790 3.790 4.091 -0.301 RESID 663 (E): C 176.509 176.509 178.945 -2.436 RESID 663 (E): CA 57.708 57.708 59.457 -1.749 RESID 663 (E): CB 26.755 26.755 29.443 -2.688 RESID 663 (E): H 8.190 8.190 8.188 0.002 RESID 664 (K): N 119.586 119.586 121.084 -1.498 RESID 664 (K): HA 4.053 4.053 4.078 -0.025 RESID 664 (K): C 175.941 175.941 178.921 -2.980 RESID 664 (K): CA 56.581 56.581 59.396 -2.815 RESID 664 (K): CB 29.823 29.823 32.148 -2.325 RESID 664 (K): H 7.590 7.590 8.326 -0.736 RESID 665 (L): N 119.756 119.756 121.554 -1.798 RESID 665 (L): HA 4.080 4.080 3.938 0.142 RESID 665 (L): C 176.700 176.700 179.078 -2.378 RESID 665 (L): CA 55.385 55.385 57.879 -2.494 RESID 665 (L): CB 39.192 39.192 41.822 -2.630 RESID 665 (L): H 8.075 8.075 8.221 -0.146 RESID 666 (L): N 118.788 118.788 118.751 0.037 RESID 666 (L): HA 3.764 3.764 3.727 0.037 RESID 666 (L): C 176.484 176.484 179.166 -2.682 RESID 666 (L): CA 55.658 55.658 58.235 -2.577 RESID 666 (L): CB 38.611 38.611 40.578 -1.967 RESID 666 (L): H 8.550 8.550 8.613 -0.063 RESID 667 (T): N 115.244 115.244 115.427 -0.183 RESID 667 (T): HA 3.839 3.839 3.934 -0.095 RESID 667 (T): C 173.740 173.740 176.840 -3.100 RESID 667 (T): CA 64.378 64.378 67.330 -2.952 RESID 667 (T): CB 65.748 65.748 68.118 -2.370 RESID 667 (T): H 7.662 7.662 8.144 -0.482 RESID 668 (D): N 122.862 122.862 122.807 0.055 RESID 668 (D): HA 4.383 4.383 4.406 -0.023 RESID 668 (D): C 177.192 177.192 178.406 -1.214 RESID 668 (D): CA 55.131 55.131 57.253 -2.122 RESID 668 (D): CB 37.886 37.886 40.838 -2.952 RESID 668 (D): H 8.291 8.291 8.156 0.135 RESID 669 (M): N 119.640 119.640 118.982 0.658 RESID 669 (M): HA 3.917 3.917 4.016 -0.099 RESID 669 (M): C 175.414 175.414 178.612 -3.198 RESID 669 (M): CA 57.234 57.234 59.967 -2.733 RESID 669 (M): CB 32.088 32.088 32.561 -0.473 RESID 669 (M): H 8.809 8.809 8.454 0.355 RESID 670 (R): N 122.614 122.614 117.631 4.983 RESID 670 (R): HA 4.517 4.517 4.631 -0.114 RESID 670 (R): C 177.928 177.928 178.958 -1.030 RESID 670 (R): CA 56.222 56.222 58.344 -2.122 RESID 670 (R): CB 27.304 27.304 29.822 -2.518 RESID 670 (R): H 8.450 8.450 8.535 -0.085 RESID 671 (K): N 121.976 121.976 120.073 1.903 RESID 671 (K): HA 4.113 4.113 4.167 -0.054 RESID 671 (K): C 176.143 176.143 178.343 -2.200 RESID 671 (K): CA 57.086 57.086 58.608 -1.522 RESID 671 (K): CB 29.504 29.504 32.669 -3.165 RESID 671 (K): H 8.609 8.609 8.042 0.567 RESID 672 (S): N 111.655 111.655 113.199 -1.544 RESID 672 (S): HA 4.469 4.469 4.350 0.119 RESID 672 (S): C 171.692 171.692 175.266 -3.574 RESID 672 (S): CA 56.790 56.790 59.560 -2.770 RESID 672 (S): CB 61.343 61.343 64.210 -2.867 RESID 672 (S): H 7.884 7.884 8.348 -0.465 RESID 673 (G): N 108.029 108.029 107.775 0.254 RESID 673 (G): C 171.492 171.492 175.432 -3.940 RESID 673 (G): CA 43.275 43.275 45.420 -2.145 RESID 673 (G): H 7.774 7.774 8.192 -0.418 RESID 674 (I): N 116.193 116.193 120.502 -4.309 RESID 674 (I): HA 4.101 4.101 3.937 0.164 RESID 674 (I): C 173.980 173.980 176.072 -2.092 RESID 674 (I): CA 60.242 60.242 64.056 -3.814 RESID 674 (I): CB 36.804 36.804 38.606 -1.802 RESID 674 (I): H 8.026 8.026 8.203 -0.177 RESID 675 (I): N 108.928 108.928 113.083 -4.155 RESID 675 (I): HA 5.358 5.358 4.518 0.840 RESID 675 (I): C 170.797 170.797 173.967 -3.170 RESID 675 (I): CA 56.024 56.024 58.805 -2.781 RESID 675 (I): CB 39.486 39.486 41.864 -2.378 RESID 675 (I): H 7.120 7.120 7.387 -0.267 RESID 676 (Y): N 118.062 118.062 116.151 1.911 RESID 676 (Y): HA 4.995 4.995 5.179 -0.184 RESID 676 (Y): C 170.020 170.020 173.713 -3.693 RESID 676 (Y): CA 52.893 52.893 56.136 -3.243 RESID 676 (Y): CB 38.516 38.516 41.284 -2.768 RESID 676 (Y): H 9.380 9.380 8.712 0.668 RESID 677 (E): N 123.578 123.578 122.975 0.603 RESID 677 (E): HA 3.826 3.826 4.075 -0.249 RESID 677 (E): C 172.146 172.146 175.798 -3.652 RESID 677 (E): CA 52.476 52.476 54.728 -2.252 RESID 677 (E): CB 26.612 26.612 28.608 -1.996 RESID 677 (E): H 8.951 8.951 8.820 0.131 RESID 678 (A): N 133.220 133.220 128.385 4.835 RESID 678 (A): HA 4.041 4.041 4.216 -0.175 RESID 678 (A): C 175.219 175.219 177.439 -2.220 RESID 678 (A): CA 51.601 51.601 53.965 -2.364 RESID 678 (A): CB 16.599 16.599 19.510 -2.911 RESID 678 (A): H 7.912 7.912 8.147 -0.235 RESID 679 (K): N 115.687 115.687 114.711 0.976 RESID 679 (K): HA 4.435 4.435 4.776 -0.341 RESID 679 (K): CA 51.016 51.016 52.567 -1.551 RESID 679 (K): CB 30.995 30.995 33.869 -2.874 RESID 679 (K): H 8.215 8.215 7.844 0.371 RESID 680 (P): HA 4.019 4.019 4.139 -0.120 RESID 680 (P): C 174.504 174.504 177.405 -2.901 RESID 680 (P): CA 62.518 62.518 63.787 -1.269 RESID 680 (P): CB 28.315 28.315 31.795 -3.480 RESID 681 (E): N 118.851 118.851 119.176 -0.325 RESID 681 (E): HA 3.438 3.438 3.984 -0.546 RESID 681 (E): C 172.890 172.890 174.640 -1.750 RESID 681 (E): CA 54.481 54.481 58.744 -4.263 RESID 681 (E): CB 24.789 24.789 29.474 -4.685 RESID 681 (E): H 10.003 10.003 9.025 0.978 RESID 682 (C): N 120.934 120.934 118.772 2.162 RESID 682 (C): HA 5.027 5.027 5.200 -0.173 RESID 682 (C): C 171.905 171.905 173.917 -2.012 RESID 682 (C): CA 54.244 54.244 57.649 -3.405 RESID 682 (C): CB 45.295 45.295 28.012 17.283 RESID 682 (C): H 7.860 7.860 7.627 0.233 RESID 683 (Y): N 126.183 126.183 124.174 2.009 RESID 683 (Y): HA 5.224 5.224 5.116 0.108 RESID 683 (Y): C 173.008 173.008 175.025 -2.017 RESID 683 (Y): CA 56.568 56.568 57.375 -0.807 RESID 683 (Y): CB 40.952 40.952 41.150 -0.198 RESID 683 (Y): H 9.297 9.297 9.395 -0.098 RESID 684 (K): N 118.604 118.604 120.737 -2.133 RESID 684 (K): HA 4.437 4.437 4.729 -0.292 RESID 684 (K): C 171.628 171.628 174.889 -3.261 RESID 684 (K): CA 52.303 52.303 53.923 -1.620 RESID 684 (K): CB 34.677 34.677 36.118 -1.441 RESID 684 (K): H 8.630 8.630 9.027 -0.397 RESID 685 (K): N 122.869 122.869 125.103 -2.234 RESID 685 (K): HA 4.644 4.644 3.993 0.651 RESID 685 (K): C 173.337 173.337 175.910 -2.573 RESID 685 (K): CA 54.253 54.253 55.902 -1.649 RESID 685 (K): CB 30.927 30.927 32.487 -1.560 RESID 685 (K): H 8.969 8.969 8.430 0.539 N HA C CA CB H RESID 602 (H): ----- -0.123 -2.788 -1.403 -3.429 ----- RESID 603 (M): -0.032 -0.017 -2.602 -3.044 -2.697 -0.349 RESID 604 (G): 2.496 ----- -2.797 -2.399 ----- 0.008 RESID 605 (E): 0.137 -0.158 -2.519 -1.943 -2.779 0.125 RESID 606 (S): 1.728 0.177 -1.881 -3.130 -2.780 -0.017 RESID 607 (G): 1.417 ----- -2.168 -3.601 ----- -0.101 RESID 608 (K): 1.556 -0.053 -1.754 -2.680 -2.375 -0.293 RESID 609 (I): 1.235 -0.134 -1.409 -2.656 -4.804 0.689 RESID 610 (D): 2.975 -0.283 -2.063 -2.318 -4.874 0.121 RESID 611 (I): 2.925 -0.047 -3.735 -3.437 -2.270 -0.392 RESID 612 (D): 1.894 0.079 -3.274 -4.502 -1.768 -0.318 RESID 613 (T): 2.323 -0.028 -2.095 -3.387 -2.556 -0.406 RESID 614 (I): 2.789 -0.117 -3.496 -1.478 -2.179 0.286 RESID 615 (M): 0.812 -0.158 -3.789 -4.748 -2.601 -0.285 RESID 616 (T): 0.297 -0.086 -3.457 -3.642 -2.623 -0.367 RESID 617 (G): 5.102 ----- -2.240 -2.704 ----- 0.561 RESID 618 (K): 0.261 -0.172 ----- -2.087 -5.311 -0.077 RESID 619 (P): ----- -0.009 -3.756 -2.353 -3.010 ----- RESID 620 (K): 1.410 0.120 -3.352 -3.061 -0.876 0.001 RESID 621 (S): -2.205 0.155 -3.060 -3.750 -1.895 0.211 RESID 622 (A): 0.063 0.145 -2.182 -2.803 -2.393 -0.448 RESID 623 (R): -0.281 -0.001 -2.724 -1.950 -1.990 -0.043 RESID 624 (E): -2.044 -0.069 -1.526 -2.307 -2.260 -0.084 RESID 625 (K): 0.105 -0.283 -3.729 -1.649 -2.050 -0.149 RESID 626 (M): -1.782 -0.219 -3.125 -1.948 -2.086 -0.216 RESID 627 (M): -1.169 0.011 -2.030 -2.689 -2.404 -0.565 RESID 628 (K): -0.665 0.047 -3.460 -4.440 -3.715 0.279 RESID 629 (I): -1.342 -0.078 -3.002 -3.247 -4.120 -0.316 RESID 630 (I): 3.387 -0.153 -3.891 -2.098 -2.591 0.078 RESID 631 (E): -1.870 0.073 -2.051 -2.728 -2.506 -0.353 RESID 632 (I): -0.089 -0.074 -2.944 -3.234 -2.259 -0.313 RESID 633 (I): 1.888 -0.245 -3.333 -1.524 -1.725 0.148 RESID 634 (D): -1.808 0.137 -1.949 -3.019 -3.312 0.216 RESID 635 (S): -1.925 0.004 -2.703 -3.130 -2.858 -0.138 RESID 636 (L): -0.623 0.014 -2.332 -3.052 -1.708 -0.455 RESID 637 (A): 1.798 -0.315 -3.098 -3.441 -2.987 0.366 RESID 638 (V): 0.872 0.034 -1.810 -1.720 -2.816 -0.333 RESID 639 (S): -1.130 -0.052 -1.895 -3.758 -3.459 -0.236 RESID 640 (S): -0.780 -0.195 -3.184 -1.887 -3.142 -0.205 RESID 641 (E): 0.749 -0.090 -2.758 -2.558 -2.208 -0.503 RESID 642 (C): -1.071 -0.202 -4.619 -4.484 9.999 0.558 RESID 643 (A): 1.300 -0.110 -3.955 -2.929 -0.894 0.735 RESID 644 (K): 2.538 0.165 -0.814 -2.438 -1.869 0.863 RESID 645 (V): -3.250 -0.066 -2.685 0.398 -2.397 -0.840 RESID 646 (K): -3.592 0.080 -2.205 -3.227 -2.737 -0.639 RESID 647 (D): 0.190 0.124 -3.558 -2.904 -2.098 -0.925 RESID 648 (I): 1.119 -0.278 -2.690 -2.045 -1.819 0.510 RESID 649 (L): -3.463 0.063 -2.414 -2.574 -2.289 -0.103 RESID 650 (K): 0.534 -0.014 -2.436 -1.728 -1.464 -0.657 RESID 651 (E): -2.938 0.024 -2.002 -3.117 -1.833 -0.378 RESID 652 (A): -0.694 -0.039 -3.163 -3.496 -2.886 0.349 RESID 653 (Q): 0.437 0.114 -1.681 -2.148 -1.945 -0.079 RESID 654 (Q): -0.794 0.063 -2.979 -2.706 -2.728 -0.203 RESID 655 (V): -8.076 0.652 -3.241 -6.755 -4.397 -0.846 RESID 656 (G): 0.596 ----- -1.316 -1.664 ----- -0.385 RESID 657 (I): 3.231 -0.366 -2.174 -1.112 -7.235 0.020 RESID 658 (E): 6.509 -0.690 -2.102 -0.001 -5.037 0.364 RESID 659 (K): -0.710 0.019 -3.165 -2.713 -1.825 -0.352 RESID 660 (S): -2.022 0.005 -2.719 -2.406 -3.033 0.075 RESID 661 (N): -1.177 0.306 -3.300 -4.785 -1.823 -1.194 RESID 662 (I): -0.386 -0.203 -3.646 -3.146 -3.330 -0.542 RESID 663 (E): -1.577 -0.301 -2.436 -1.749 -2.688 0.002 RESID 664 (K): -1.498 -0.025 -2.980 -2.815 -2.325 -0.736 RESID 665 (L): -1.798 0.142 -2.378 -2.494 -2.630 -0.146 RESID 666 (L): 0.037 0.037 -2.682 -2.577 -1.967 -0.063 RESID 667 (T): -0.183 -0.095 -3.100 -2.952 -2.370 -0.482 RESID 668 (D): 0.055 -0.023 -1.214 -2.122 -2.952 0.135 RESID 669 (M): 0.658 -0.099 -3.198 -2.733 -0.473 0.355 RESID 670 (R): 4.983 -0.114 -1.030 -2.122 -2.518 -0.085 RESID 671 (K): 1.903 -0.054 -2.200 -1.522 -3.165 0.567 RESID 672 (S): -1.544 0.119 -3.574 -2.770 -2.867 -0.465 RESID 673 (G): 0.254 ----- -3.940 -2.145 ----- -0.418 RESID 674 (I): -4.309 0.164 -2.092 -3.814 -1.802 -0.177 RESID 675 (I): -4.155 0.840 -3.170 -2.781 -2.378 -0.267 RESID 676 (Y): 1.911 -0.184 -3.693 -3.243 -2.768 0.668 RESID 677 (E): 0.603 -0.249 -3.652 -2.252 -1.996 0.131 RESID 678 (A): 4.835 -0.175 -2.220 -2.364 -2.911 -0.235 RESID 679 (K): 0.976 -0.341 ----- -1.551 -2.874 0.371 RESID 680 (P): ----- -0.120 -2.901 -1.269 -3.480 ----- RESID 681 (E): -0.325 -0.546 -1.750 -4.263 -4.685 0.978 RESID 682 (C): 2.162 -0.173 -2.012 -3.405 17.283 0.233 RESID 683 (Y): 2.009 0.108 -2.017 -0.807 -0.198 -0.098 RESID 684 (K): -2.133 -0.292 -3.261 -1.620 -1.441 -0.397 RESID 685 (K): -2.234 0.651 -2.573 -1.649 -1.560 0.539 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 81 Average Difference: -0.116 +/- 2.313 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 90 Average Difference: 0.027 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.801 ppm Count: 82 Average Difference: 2.694 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 2.856 ppm Count: 85 Average Difference: 2.658 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 3.589 ppm Count: 80 Average Difference: 2.227 +/- 2.832 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 81 Average Difference: 0.088 +/- 0.424 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.390 0.085 RESID 601 (S): CA 55.508 55.508 59.389 -3.881 RESID 601 (S): CB 61.220 61.220 63.509 -2.289 RESID 602 (H): HA 4.616 4.616 4.736 -0.120 RESID 602 (H): C 172.320 172.320 173.485 -1.165 RESID 602 (H): CA 53.854 53.854 55.569 -1.715 RESID 602 (H): CB 28.083 28.083 32.192 -4.109 RESID 603 (M): N 121.862 121.862 119.363 2.499 RESID 603 (M): HA 4.425 4.425 5.018 -0.593 RESID 603 (M): C 173.948 173.948 174.243 -0.295 RESID 603 (M): CA 53.108 53.108 55.075 -1.968 RESID 603 (M): CB 30.049 30.049 36.980 -6.931 RESID 603 (M): H 8.394 8.394 8.762 -0.368 RESID 604 (G): N 110.382 110.382 110.105 0.277 RESID 604 (G): C 171.590 171.590 172.224 -0.634 RESID 604 (G): CA 42.617 42.617 45.679 -3.062 RESID 604 (G): H 8.411 8.411 8.512 -0.101 RESID 605 (E): N 120.709 120.709 120.436 0.273 RESID 605 (E): HA 4.307 4.307 4.559 -0.252 RESID 605 (E): C 174.220 174.220 176.622 -2.402 RESID 605 (E): CA 53.966 53.966 55.990 -2.024 RESID 605 (E): CB 27.611 27.611 32.429 -4.818 RESID 605 (E): H 8.282 8.282 8.419 -0.137 RESID 606 (S): N 116.679 116.679 119.053 -2.374 RESID 606 (S): HA 4.405 4.405 4.457 -0.052 RESID 606 (S): C 172.455 172.455 173.971 -1.516 RESID 606 (S): CA 56.028 56.028 58.348 -2.320 RESID 606 (S): CB 61.039 61.039 62.627 -1.588 RESID 606 (S): H 8.420 8.420 8.676 -0.256 RESID 607 (G): N 110.716 110.716 109.734 0.982 RESID 607 (G): C 171.173 171.173 172.779 -1.606 RESID 607 (G): CA 42.641 42.641 44.751 -2.110 RESID 607 (G): H 8.386 8.386 7.667 0.719 RESID 608 (K): N 120.785 120.785 120.210 0.575 RESID 608 (K): HA 4.339 4.339 4.678 -0.339 RESID 608 (K): C 173.673 173.673 175.450 -1.777 RESID 608 (K): CA 53.365 53.365 55.720 -2.355 RESID 608 (K): CB 30.531 30.531 35.426 -4.895 RESID 608 (K): H 8.008 8.008 8.461 -0.453 RESID 609 (I): N 122.404 122.404 119.614 2.790 RESID 609 (I): HA 4.149 4.149 3.858 0.291 RESID 609 (I): C 172.675 172.675 173.879 -1.204 RESID 609 (I): CA 58.003 58.003 61.341 -3.338 RESID 609 (I): CB 36.204 36.204 38.910 -2.706 RESID 609 (I): H 8.186 8.186 8.406 -0.220 RESID 610 (D): N 125.357 125.357 122.678 2.679 RESID 610 (D): HA 4.703 4.703 4.876 -0.173 RESID 610 (D): C 173.668 173.668 175.677 -2.009 RESID 610 (D): CA 50.702 50.702 53.073 -2.371 RESID 610 (D): CB 38.690 38.690 42.203 -3.513 RESID 610 (D): H 8.369 8.369 7.977 0.392 RESID 611 (I): N 122.494 122.494 120.779 1.715 RESID 611 (I): HA 3.909 3.909 4.046 -0.137 RESID 611 (I): C 173.618 173.618 178.187 -4.569 RESID 611 (I): CA 60.040 60.040 62.888 -2.848 RESID 611 (I): CB 35.798 35.798 37.900 -2.102 RESID 611 (I): H 8.284 8.284 8.176 0.108 RESID 612 (D): N 121.440 121.440 119.840 1.600 RESID 612 (D): HA 4.434 4.434 4.367 0.067 RESID 612 (D): C 175.129 175.129 177.957 -2.828 RESID 612 (D): CA 53.766 53.766 57.889 -4.123 RESID 612 (D): CB 38.138 38.138 40.420 -2.282 RESID 612 (D): H 8.279 8.279 8.376 -0.097 RESID 613 (T): N 114.422 114.422 112.059 2.363 RESID 613 (T): HA 4.106 4.106 4.130 -0.024 RESID 613 (T): C 173.338 173.338 175.262 -1.924 RESID 613 (T): CA 61.545 61.545 64.580 -3.035 RESID 613 (T): CB 66.267 66.267 68.622 -2.355 RESID 613 (T): H 7.866 7.866 8.304 -0.438 RESID 614 (I): N 121.654 121.654 118.530 3.124 RESID 614 (I): HA 4.029 4.029 4.090 -0.061 RESID 614 (I): C 174.471 174.471 177.690 -3.219 RESID 614 (I): CA 60.173 60.173 61.826 -1.653 RESID 614 (I): CB 35.815 35.815 37.937 -2.122 RESID 614 (I): H 7.819 7.819 7.475 0.344 RESID 615 (M): N 119.713 119.713 118.004 1.709 RESID 615 (M): HA 4.478 4.478 4.314 0.164 RESID 615 (M): C 174.075 174.075 178.456 -4.381 RESID 615 (M): CA 52.764 52.764 57.998 -5.234 RESID 615 (M): CB 29.337 29.337 31.897 -2.560 RESID 615 (M): H 8.188 8.188 8.418 -0.230 RESID 616 (T): N 114.770 114.770 115.359 -0.589 RESID 616 (T): HA 4.099 4.099 4.126 -0.027 RESID 616 (T): C 172.535 172.535 175.691 -3.156 RESID 616 (T): CA 61.112 61.112 65.182 -4.070 RESID 616 (T): CB 66.617 66.617 68.888 -2.271 RESID 616 (T): H 7.722 7.722 8.659 -0.937 RESID 617 (G): N 111.384 111.384 106.811 4.573 RESID 617 (G): C 171.437 171.437 174.111 -2.674 RESID 617 (G): CA 42.442 42.442 45.192 -2.750 RESID 617 (G): H 8.431 8.431 7.660 0.771 RESID 618 (K): N 120.996 120.996 120.506 0.490 RESID 618 (K): HA 4.667 4.667 4.842 -0.175 RESID 618 (K): CA 50.828 50.828 53.076 -2.248 RESID 618 (K): CB 29.477 29.477 32.152 -2.675 RESID 618 (K): H 7.821 7.821 7.836 -0.015 RESID 619 (P): HA 4.469 4.469 3.998 0.471 RESID 619 (P): C 174.453 174.453 178.263 -3.810 RESID 619 (P): CA 60.192 60.192 66.121 -5.929 RESID 619 (P): CB 29.580 29.580 31.697 -2.116 RESID 620 (K): N 123.464 123.464 118.334 5.130 RESID 620 (K): HA 4.046 4.046 4.091 -0.045 RESID 620 (K): C 174.895 174.895 178.811 -3.916 RESID 620 (K): CA 56.289 56.289 59.489 -3.200 RESID 620 (K): CB 30.454 30.454 31.503 -1.049 RESID 620 (K): H 8.728 8.728 8.319 0.409 RESID 621 (S): N 113.921 113.921 115.352 -1.431 RESID 621 (S): HA 4.336 4.336 4.170 0.166 RESID 621 (S): C 173.149 173.149 176.522 -3.373 RESID 621 (S): CA 56.691 56.691 61.304 -4.613 RESID 621 (S): CB 60.689 60.689 62.689 -2.000 RESID 621 (S): H 8.531 8.531 8.241 0.290 RESID 622 (A): N 124.177 124.177 124.650 -0.473 RESID 622 (A): HA 4.168 4.168 3.926 0.242 RESID 622 (A): C 176.804 176.804 178.706 -1.902 RESID 622 (A): CA 52.368 52.368 55.336 -2.968 RESID 622 (A): CB 15.854 15.854 18.289 -2.435 RESID 622 (A): H 7.835 7.835 8.478 -0.643 RESID 623 (R): N 118.263 118.263 118.113 0.150 RESID 623 (R): HA 3.950 3.950 3.998 -0.048 RESID 623 (R): C 175.683 175.683 178.521 -2.838 RESID 623 (R): CA 57.163 57.163 59.009 -1.846 RESID 623 (R): CB 27.451 27.451 29.748 -2.297 RESID 623 (R): H 8.148 8.148 7.611 0.537 RESID 624 (E): N 117.953 117.953 119.741 -1.788 RESID 624 (E): HA 3.968 3.968 4.011 -0.043 RESID 624 (E): C 177.204 177.204 178.675 -1.471 RESID 624 (E): CA 56.857 56.857 59.633 -2.776 RESID 624 (E): CB 26.967 26.967 29.353 -2.386 RESID 624 (E): H 8.143 8.143 8.693 -0.550 RESID 625 (K): N 119.222 119.222 118.394 0.828 RESID 625 (K): HA 3.857 3.857 4.167 -0.310 RESID 625 (K): C 175.480 175.480 179.088 -3.608 RESID 625 (K): CA 57.487 57.487 59.111 -1.624 RESID 625 (K): CB 30.663 30.663 32.780 -2.117 RESID 625 (K): H 7.772 7.772 7.772 0.000 RESID 626 (M): N 117.883 117.883 118.909 -1.026 RESID 626 (M): HA 3.807 3.807 4.217 -0.410 RESID 626 (M): C 175.278 175.278 178.813 -3.535 RESID 626 (M): CA 57.782 57.782 57.039 0.743 RESID 626 (M): CB 30.657 30.657 31.628 -0.971 RESID 626 (M): H 8.367 8.367 8.407 -0.040 RESID 627 (M): N 116.185 116.185 117.106 -0.921 RESID 627 (M): HA 4.152 4.152 4.016 0.136 RESID 627 (M): C 176.393 176.393 178.304 -1.911 RESID 627 (M): CA 55.359 55.359 58.003 -2.644 RESID 627 (M): CB 28.803 28.803 31.054 -2.251 RESID 627 (M): H 8.197 8.197 8.677 -0.480 RESID 628 (K): N 119.859 119.859 120.069 -0.210 RESID 628 (K): HA 4.200 4.200 4.192 0.008 RESID 628 (K): C 175.885 175.885 179.390 -3.505 RESID 628 (K): CA 55.077 55.077 58.957 -3.880 RESID 628 (K): CB 28.531 28.531 31.923 -3.392 RESID 628 (K): H 7.700 7.700 7.489 0.211 RESID 629 (I): N 119.001 119.001 120.048 -1.047 RESID 629 (I): HA 3.548 3.548 3.652 -0.104 RESID 629 (I): C 174.891 174.891 177.923 -3.032 RESID 629 (I): CA 62.265 62.265 66.005 -3.740 RESID 629 (I): CB 33.849 33.849 37.841 -3.992 RESID 629 (I): H 7.970 7.970 8.157 -0.187 RESID 630 (I): N 120.737 120.737 117.331 3.406 RESID 630 (I): HA 3.467 3.467 3.635 -0.168 RESID 630 (I): C 173.875 173.875 177.710 -3.835 RESID 630 (I): CA 62.754 62.754 64.693 -1.939 RESID 630 (I): CB 34.277 34.277 36.909 -2.632 RESID 630 (I): H 8.213 8.213 7.951 0.262 RESID 631 (E): N 119.546 119.546 121.349 -1.803 RESID 631 (E): HA 4.065 4.065 3.957 0.108 RESID 631 (E): C 177.300 177.300 179.213 -1.913 RESID 631 (E): CA 56.980 56.980 59.765 -2.785 RESID 631 (E): CB 26.993 26.993 29.507 -2.514 RESID 631 (E): H 7.742 7.742 8.213 -0.471 RESID 632 (I): N 121.547 121.547 120.485 1.062 RESID 632 (I): HA 3.683 3.683 3.653 0.030 RESID 632 (I): C 175.454 175.454 178.100 -2.646 RESID 632 (I): CA 62.656 62.656 65.629 -2.973 RESID 632 (I): CB 35.830 35.830 37.828 -1.998 RESID 632 (I): H 8.013 8.013 7.989 0.024 RESID 633 (I): N 121.605 121.605 120.818 0.787 RESID 633 (I): HA 3.335 3.335 3.566 -0.231 RESID 633 (I): C 174.558 174.558 178.128 -3.570 RESID 633 (I): CA 63.919 63.919 65.752 -1.833 RESID 633 (I): CB 35.284 35.284 37.240 -1.956 RESID 633 (I): H 8.594 8.594 8.100 0.494 RESID 634 (D): N 118.706 118.706 119.485 -0.779 RESID 634 (D): HA 4.435 4.435 4.438 -0.003 RESID 634 (D): C 176.574 176.574 178.188 -1.614 RESID 634 (D): CA 54.571 54.571 56.953 -2.382 RESID 634 (D): CB 37.914 37.914 40.469 -2.555 RESID 634 (D): H 8.724 8.724 8.189 0.535 RESID 635 (S): N 114.064 114.064 115.601 -1.537 RESID 635 (S): HA 4.232 4.232 4.215 0.017 RESID 635 (S): C 174.487 174.487 177.322 -2.835 RESID 635 (S): CA 58.540 58.540 61.235 -2.695 RESID 635 (S): CB 60.319 60.319 63.339 -3.019 RESID 635 (S): H 7.992 7.992 8.055 -0.063 RESID 636 (L): N 122.493 122.493 122.774 -0.281 RESID 636 (L): HA 4.254 4.254 4.051 0.203 RESID 636 (L): C 176.194 176.194 178.723 -2.529 RESID 636 (L): CA 54.095 54.095 57.926 -3.831 RESID 636 (L): CB 39.706 39.706 41.910 -2.204 RESID 636 (L): H 8.169 8.169 8.530 -0.361 RESID 637 (A): N 121.891 121.891 119.066 2.825 RESID 637 (A): HA 4.089 4.089 4.456 -0.367 RESID 637 (A): C 175.131 175.131 178.664 -3.533 RESID 637 (A): CA 50.336 50.336 53.036 -2.700 RESID 637 (A): CB 15.488 15.488 18.360 -2.872 RESID 637 (A): H 8.482 8.482 8.214 0.268 RESID 638 (V): N 117.140 117.140 117.450 -0.310 RESID 638 (V): HA 3.935 3.935 3.886 0.049 RESID 638 (V): C 174.712 174.712 176.306 -1.594 RESID 638 (V): CA 62.001 62.001 64.201 -2.200 RESID 638 (V): CB 29.351 29.351 31.679 -2.328 RESID 638 (V): H 7.291 7.291 7.736 -0.445 RESID 639 (S): N 114.143 114.143 112.493 1.650 RESID 639 (S): HA 4.481 4.481 4.518 -0.037 RESID 639 (S): C 172.122 172.122 173.825 -1.703 RESID 639 (S): CA 56.002 56.002 58.197 -2.195 RESID 639 (S): CB 60.921 60.921 65.621 -4.700 RESID 639 (S): H 7.918 7.918 7.693 0.225 RESID 640 (S): N 115.370 115.370 118.363 -2.993 RESID 640 (S): HA 4.711 4.711 4.505 0.206 RESID 640 (S): C 171.185 171.185 175.796 -4.611 RESID 640 (S): CA 55.009 55.009 58.256 -3.247 RESID 640 (S): CB 61.974 61.974 63.957 -1.983 RESID 640 (S): H 7.765 7.765 8.123 -0.358 RESID 641 (E): N 119.994 119.994 120.974 -0.980 RESID 641 (E): HA 4.044 4.044 4.084 -0.040 RESID 641 (E): C 173.167 173.167 175.426 -2.259 RESID 641 (E): CA 56.651 56.651 58.871 -2.220 RESID 641 (E): CB 27.484 27.484 30.160 -2.676 RESID 641 (E): H 8.363 8.363 8.971 -0.608 RESID 642 (C): N 110.257 110.257 112.030 -1.773 RESID 642 (C): HA 4.459 4.459 4.634 -0.175 RESID 642 (C): C 168.058 168.058 173.366 -5.308 RESID 642 (C): CA 50.946 50.946 55.499 -4.553 RESID 642 (C): CB 41.361 41.361 31.111 10.250 RESID 642 (C): H 7.881 7.881 7.206 0.675 RESID 643 (A): N 123.922 123.922 125.073 -1.151 RESID 643 (A): HA 4.638 4.638 4.340 0.298 RESID 643 (A): C 172.517 172.517 176.580 -4.063 RESID 643 (A): CA 47.620 47.620 51.604 -3.984 RESID 643 (A): CB 19.444 19.444 18.953 0.491 RESID 643 (A): H 9.787 9.787 8.977 0.810 RESID 644 (K): N 128.479 128.479 126.075 2.404 RESID 644 (K): HA 4.511 4.511 4.249 0.262 RESID 644 (K): C 176.945 176.945 177.741 -0.796 RESID 644 (K): CA 54.338 54.338 56.777 -2.439 RESID 644 (K): CB 29.942 29.942 31.881 -1.939 RESID 644 (K): H 9.809 9.809 8.586 1.223 RESID 645 (V): N 124.257 124.257 126.031 -1.774 RESID 645 (V): HA 3.648 3.648 3.748 -0.100 RESID 645 (V): C 173.996 173.996 176.658 -2.662 RESID 645 (V): CA 64.862 64.862 65.610 -0.748 RESID 645 (V): CB 29.201 29.201 32.169 -2.968 RESID 645 (V): H 8.458 8.458 9.106 -0.648 RESID 646 (K): N 117.598 117.598 120.134 -2.536 RESID 646 (K): HA 4.007 4.007 3.927 0.080 RESID 646 (K): C 176.047 176.047 178.368 -2.321 RESID 646 (K): CA 57.245 57.245 60.250 -3.005 RESID 646 (K): CB 29.398 29.398 31.934 -2.536 RESID 646 (K): H 8.706 8.706 8.474 0.232 RESID 647 (D): N 119.229 119.229 119.740 -0.511 RESID 647 (D): HA 4.618 4.618 4.473 0.145 RESID 647 (D): C 175.211 175.211 178.665 -3.454 RESID 647 (D): CA 54.323 54.323 57.779 -3.456 RESID 647 (D): CB 38.738 38.738 40.607 -1.869 RESID 647 (D): H 7.012 7.012 7.975 -0.963 RESID 648 (I): N 121.939 121.939 120.917 1.022 RESID 648 (I): HA 3.381 3.381 3.561 -0.180 RESID 648 (I): C 175.243 175.243 177.850 -2.607 RESID 648 (I): CA 63.041 63.041 65.721 -2.680 RESID 648 (I): CB 35.962 35.962 37.813 -1.851 RESID 648 (I): H 8.152 8.152 7.451 0.701 RESID 649 (L): N 117.310 117.310 120.100 -2.790 RESID 649 (L): HA 3.873 3.873 3.782 0.091 RESID 649 (L): C 176.439 176.439 178.907 -2.468 RESID 649 (L): CA 55.885 55.885 58.486 -2.601 RESID 649 (L): CB 39.306 39.306 41.412 -2.106 RESID 649 (L): H 8.638 8.638 8.605 0.033 RESID 650 (K): N 118.810 118.810 119.632 -0.822 RESID 650 (K): HA 4.046 4.046 3.836 0.210 RESID 650 (K): C 176.801 176.801 178.720 -1.919 RESID 650 (K): CA 57.051 57.051 59.832 -2.781 RESID 650 (K): CB 30.064 30.064 32.344 -2.280 RESID 650 (K): H 7.296 7.296 7.983 -0.687 RESID 651 (E): N 117.713 117.713 118.476 -0.763 RESID 651 (E): HA 4.108 4.108 4.092 0.016 RESID 651 (E): C 176.903 176.903 179.197 -2.294 RESID 651 (E): CA 55.810 55.810 58.488 -2.678 RESID 651 (E): CB 27.448 27.448 28.975 -1.527 RESID 651 (E): H 8.036 8.036 8.458 -0.422 RESID 652 (A): N 121.206 121.206 122.324 -1.118 RESID 652 (A): HA 3.998 3.998 4.061 -0.063 RESID 652 (A): C 176.766 176.766 179.916 -3.150 RESID 652 (A): CA 51.734 51.734 55.134 -3.400 RESID 652 (A): CB 15.316 15.316 18.126 -2.810 RESID 652 (A): H 8.973 8.973 8.709 0.264 RESID 653 (Q): N 117.768 117.768 118.456 -0.688 RESID 653 (Q): HA 4.477 4.477 4.289 0.188 RESID 653 (Q): C 177.388 177.388 178.918 -1.530 RESID 653 (Q): CA 56.060 56.060 58.493 -2.433 RESID 653 (Q): CB 26.769 26.769 28.814 -2.045 RESID 653 (Q): H 8.059 8.059 8.251 -0.192 RESID 654 (Q): N 117.979 117.979 117.884 0.095 RESID 654 (Q): HA 4.177 4.177 4.086 0.091 RESID 654 (Q): C 174.834 174.834 178.462 -3.628 RESID 654 (Q): CA 55.418 55.418 58.017 -2.599 RESID 654 (Q): CB 25.977 25.977 28.503 -2.526 RESID 654 (Q): H 7.495 7.495 8.068 -0.573 RESID 655 (V): N 110.080 110.080 116.909 -6.829 RESID 655 (V): HA 4.527 4.527 3.847 0.680 RESID 655 (V): C 173.369 173.369 176.900 -3.531 RESID 655 (V): CA 58.067 58.067 64.236 -6.169 RESID 655 (V): CB 28.184 28.184 32.492 -4.308 RESID 655 (V): H 7.197 7.197 8.012 -0.815 RESID 656 (G): N 107.089 107.089 106.094 0.995 RESID 656 (G): C 171.639 171.639 174.239 -2.600 RESID 656 (G): CA 43.311 43.311 44.686 -1.375 RESID 656 (G): H 7.541 7.541 7.873 -0.332 RESID 657 (I): N 121.266 121.266 120.904 0.362 RESID 657 (I): HA 4.134 4.134 4.357 -0.224 RESID 657 (I): C 171.885 171.885 175.344 -3.459 RESID 657 (I): CA 58.230 58.230 60.532 -2.303 RESID 657 (I): CB 35.191 35.191 40.007 -4.816 RESID 657 (I): H 7.633 7.633 8.482 -0.849 RESID 658 (E): N 127.252 127.252 122.891 4.361 RESID 658 (E): HA 4.203 4.203 4.461 -0.258 RESID 658 (E): C 175.316 175.316 177.426 -2.110 RESID 658 (E): CA 54.360 54.360 55.520 -1.159 RESID 658 (E): CB 27.610 27.610 31.242 -3.632 RESID 658 (E): H 8.690 8.690 8.530 0.160 RESID 659 (K): N 124.533 124.533 124.979 -0.446 RESID 659 (K): HA 3.788 3.788 3.802 -0.014 RESID 659 (K): C 175.170 175.170 178.776 -3.606 RESID 659 (K): CA 58.171 58.171 60.522 -2.351 RESID 659 (K): CB 30.117 30.117 31.829 -1.712 RESID 659 (K): H 8.706 8.706 8.911 -0.205 RESID 660 (S): N 113.137 113.137 111.807 1.330 RESID 660 (S): HA 4.273 4.273 4.317 -0.044 RESID 660 (S): C 173.939 173.939 176.462 -2.523 RESID 660 (S): CA 58.350 58.350 60.563 -2.213 RESID 660 (S): CB 59.504 59.504 62.625 -3.121 RESID 660 (S): H 8.777 8.777 8.188 0.589 RESID 661 (N): N 119.986 119.986 121.426 -1.440 RESID 661 (N): HA 4.706 4.706 4.339 0.367 RESID 661 (N): C 174.516 174.516 177.548 -3.032 RESID 661 (N): CA 52.048 52.048 57.318 -5.270 RESID 661 (N): CB 36.743 36.743 38.502 -1.759 RESID 661 (N): H 7.486 7.486 8.694 -1.208 RESID 662 (I): N 120.639 120.639 121.270 -0.631 RESID 662 (I): HA 3.446 3.446 3.564 -0.118 RESID 662 (I): C 174.252 174.252 177.854 -3.602 RESID 662 (I): CA 62.606 62.606 65.986 -3.380 RESID 662 (I): CB 34.423 34.423 37.790 -3.367 RESID 662 (I): H 7.999 7.999 8.598 -0.599 RESID 663 (E): N 117.706 117.706 118.964 -1.258 RESID 663 (E): HA 3.790 3.790 3.897 -0.107 RESID 663 (E): C 176.509 176.509 179.161 -2.652 RESID 663 (E): CA 57.708 57.708 59.885 -2.176 RESID 663 (E): CB 26.755 26.755 29.295 -2.540 RESID 663 (E): H 8.190 8.190 8.204 -0.014 RESID 664 (K): N 119.586 119.586 120.705 -1.119 RESID 664 (K): HA 4.053 4.053 4.031 0.022 RESID 664 (K): C 175.941 175.941 179.004 -3.063 RESID 664 (K): CA 56.581 56.581 59.431 -2.850 RESID 664 (K): CB 29.823 29.823 32.145 -2.322 RESID 664 (K): H 7.590 7.590 8.212 -0.622 RESID 665 (L): N 119.756 119.756 120.355 -0.599 RESID 665 (L): HA 4.080 4.080 4.097 -0.017 RESID 665 (L): C 176.700 176.700 179.371 -2.671 RESID 665 (L): CA 55.385 55.385 57.871 -2.486 RESID 665 (L): CB 39.192 39.192 42.003 -2.811 RESID 665 (L): H 8.075 8.075 8.356 -0.281 RESID 666 (L): N 118.788 118.788 116.594 2.194 RESID 666 (L): HA 3.764 3.764 4.008 -0.244 RESID 666 (L): C 176.484 176.484 178.498 -2.014 RESID 666 (L): CA 55.658 55.658 58.186 -2.528 RESID 666 (L): CB 38.611 38.611 40.513 -1.902 RESID 666 (L): H 8.550 8.550 8.537 0.013 RESID 667 (T): N 115.244 115.244 117.533 -2.289 RESID 667 (T): HA 3.839 3.839 3.836 0.003 RESID 667 (T): C 173.740 173.740 176.486 -2.746 RESID 667 (T): CA 64.378 64.378 67.549 -3.171 RESID 667 (T): CB 65.748 65.748 68.433 -2.685 RESID 667 (T): H 7.662 7.662 7.938 -0.276 RESID 668 (D): N 122.862 122.862 121.705 1.157 RESID 668 (D): HA 4.383 4.383 4.400 -0.017 RESID 668 (D): C 177.192 177.192 178.703 -1.511 RESID 668 (D): CA 55.131 55.131 57.153 -2.022 RESID 668 (D): CB 37.886 37.886 40.272 -2.386 RESID 668 (D): H 8.291 8.291 8.416 -0.125 RESID 669 (M): N 119.640 119.640 119.332 0.308 RESID 669 (M): HA 3.917 3.917 4.140 -0.223 RESID 669 (M): C 175.414 175.414 178.441 -3.027 RESID 669 (M): CA 57.234 57.234 59.751 -2.517 RESID 669 (M): CB 32.088 32.088 32.788 -0.700 RESID 669 (M): H 8.809 8.809 8.523 0.286 RESID 670 (R): N 122.614 122.614 116.193 6.421 RESID 670 (R): HA 4.517 4.517 4.628 -0.111 RESID 670 (R): C 177.928 177.928 178.492 -0.564 RESID 670 (R): CA 56.222 56.222 57.906 -1.684 RESID 670 (R): CB 27.304 27.304 29.529 -2.225 RESID 670 (R): H 8.450 8.450 8.042 0.408 RESID 671 (K): N 121.976 121.976 118.862 3.114 RESID 671 (K): HA 4.113 4.113 4.402 -0.289 RESID 671 (K): C 176.143 176.143 177.822 -1.679 RESID 671 (K): CA 57.086 57.086 58.246 -1.160 RESID 671 (K): CB 29.504 29.504 32.912 -3.408 RESID 671 (K): H 8.609 8.609 8.003 0.606 RESID 672 (S): N 111.655 111.655 114.125 -2.470 RESID 672 (S): HA 4.469 4.469 4.559 -0.090 RESID 672 (S): C 171.692 171.692 175.791 -4.099 RESID 672 (S): CA 56.790 56.790 60.524 -3.734 RESID 672 (S): CB 61.343 61.343 64.353 -3.010 RESID 672 (S): H 7.884 7.884 8.068 -0.184 RESID 673 (G): N 108.029 108.029 107.727 0.302 RESID 673 (G): C 171.492 171.492 175.047 -3.555 RESID 673 (G): CA 43.275 43.275 45.080 -1.805 RESID 673 (G): H 7.774 7.774 8.431 -0.657 RESID 674 (I): N 116.193 116.193 120.388 -4.195 RESID 674 (I): HA 4.101 4.101 3.883 0.218 RESID 674 (I): C 173.980 173.980 175.622 -1.642 RESID 674 (I): CA 60.242 60.242 63.656 -3.414 RESID 674 (I): CB 36.804 36.804 37.819 -1.015 RESID 674 (I): H 8.026 8.026 7.947 0.079 RESID 675 (I): N 108.928 108.928 111.945 -3.017 RESID 675 (I): HA 5.358 5.358 4.747 0.611 RESID 675 (I): C 170.797 170.797 173.638 -2.841 RESID 675 (I): CA 56.024 56.024 58.994 -2.970 RESID 675 (I): CB 39.486 39.486 42.084 -2.598 RESID 675 (I): H 7.120 7.120 7.237 -0.117 RESID 676 (Y): N 118.062 118.062 118.224 -0.162 RESID 676 (Y): HA 4.995 4.995 5.207 -0.212 RESID 676 (Y): C 170.020 170.020 174.137 -4.117 RESID 676 (Y): CA 52.893 52.893 55.425 -2.531 RESID 676 (Y): CB 38.516 38.516 41.566 -3.050 RESID 676 (Y): H 9.380 9.380 8.656 0.724 RESID 677 (E): N 123.578 123.578 122.762 0.816 RESID 677 (E): HA 3.826 3.826 4.021 -0.195 RESID 677 (E): C 172.146 172.146 175.818 -3.672 RESID 677 (E): CA 52.476 52.476 54.965 -2.489 RESID 677 (E): CB 26.612 26.612 28.463 -1.851 RESID 677 (E): H 8.951 8.951 8.841 0.110 RESID 678 (A): N 133.220 133.220 128.134 5.086 RESID 678 (A): HA 4.041 4.041 4.301 -0.260 RESID 678 (A): C 175.219 175.219 177.487 -2.268 RESID 678 (A): CA 51.601 51.601 53.987 -2.386 RESID 678 (A): CB 16.599 16.599 19.434 -2.835 RESID 678 (A): H 7.912 7.912 8.013 -0.101 RESID 679 (K): N 115.687 115.687 114.493 1.194 RESID 679 (K): HA 4.435 4.435 4.786 -0.351 RESID 679 (K): CA 51.016 51.016 52.609 -1.593 RESID 679 (K): CB 30.995 30.995 33.910 -2.915 RESID 679 (K): H 8.215 8.215 7.842 0.373 RESID 680 (P): HA 4.019 4.019 4.211 -0.192 RESID 680 (P): C 174.504 174.504 177.159 -2.655 RESID 680 (P): CA 62.518 62.518 64.012 -1.494 RESID 680 (P): CB 28.315 28.315 31.623 -3.308 RESID 681 (E): N 118.851 118.851 115.123 3.728 RESID 681 (E): HA 3.438 3.438 3.905 -0.467 RESID 681 (E): C 172.890 172.890 174.785 -1.895 RESID 681 (E): CA 54.481 54.481 58.175 -3.694 RESID 681 (E): CB 24.789 24.789 27.887 -3.099 RESID 681 (E): H 10.003 10.003 9.108 0.895 RESID 682 (C): N 120.934 120.934 117.070 3.864 RESID 682 (C): HA 5.027 5.027 5.119 -0.092 RESID 682 (C): C 171.905 171.905 173.235 -1.330 RESID 682 (C): CA 54.244 54.244 58.272 -4.028 RESID 682 (C): CB 45.295 45.295 29.776 15.518 RESID 682 (C): H 7.860 7.860 7.556 0.304 RESID 683 (Y): N 126.183 126.183 123.329 2.854 RESID 683 (Y): HA 5.224 5.224 5.310 -0.086 RESID 683 (Y): C 173.008 173.008 174.790 -1.782 RESID 683 (Y): CA 56.568 56.568 56.673 -0.105 RESID 683 (Y): CB 40.952 40.952 41.981 -1.029 RESID 683 (Y): H 9.297 9.297 9.348 -0.051 RESID 684 (K): N 118.604 118.604 118.908 -0.304 RESID 684 (K): HA 4.437 4.437 4.625 -0.188 RESID 684 (K): C 171.628 171.628 174.245 -2.617 RESID 684 (K): CA 52.303 52.303 53.238 -0.935 RESID 684 (K): CB 34.677 34.677 36.425 -1.748 RESID 684 (K): H 8.630 8.630 8.826 -0.196 RESID 685 (K): N 122.869 122.869 125.563 -2.694 RESID 685 (K): HA 4.644 4.644 4.197 0.447 RESID 685 (K): C 173.337 173.337 175.201 -1.864 RESID 685 (K): CA 54.253 54.253 55.944 -1.692 RESID 685 (K): CB 30.927 30.927 33.478 -2.551 RESID 685 (K): H 8.969 8.969 8.522 0.447 N HA C CA CB H RESID 602 (H): ----- -0.120 -1.165 -1.715 -4.109 ----- RESID 603 (M): 2.499 -0.593 -0.295 -1.968 -6.931 -0.368 RESID 604 (G): 0.277 ----- -0.634 -3.062 ----- -0.101 RESID 605 (E): 0.273 -0.252 -2.402 -2.024 -4.818 -0.137 RESID 606 (S): -2.374 -0.052 -1.516 -2.320 -1.588 -0.256 RESID 607 (G): 0.982 ----- -1.606 -2.110 ----- 0.719 RESID 608 (K): 0.575 -0.339 -1.777 -2.355 -4.895 -0.453 RESID 609 (I): 2.790 0.291 -1.204 -3.338 -2.706 -0.220 RESID 610 (D): 2.679 -0.173 -2.009 -2.371 -3.513 0.392 RESID 611 (I): 1.715 -0.137 -4.569 -2.848 -2.102 0.108 RESID 612 (D): 1.600 0.067 -2.828 -4.123 -2.282 -0.097 RESID 613 (T): 2.363 -0.024 -1.924 -3.035 -2.355 -0.438 RESID 614 (I): 3.124 -0.061 -3.219 -1.653 -2.122 0.344 RESID 615 (M): 1.709 0.164 -4.381 -5.234 -2.560 -0.230 RESID 616 (T): -0.589 -0.027 -3.156 -4.070 -2.271 -0.937 RESID 617 (G): 4.573 ----- -2.674 -2.750 ----- 0.771 RESID 618 (K): 0.490 -0.175 ----- -2.248 -2.675 -0.015 RESID 619 (P): ----- 0.471 -3.810 -5.929 -2.116 ----- RESID 620 (K): 5.130 -0.045 -3.916 -3.200 -1.049 0.409 RESID 621 (S): -1.431 0.166 -3.373 -4.613 -2.000 0.290 RESID 622 (A): -0.473 0.242 -1.902 -2.968 -2.435 -0.643 RESID 623 (R): 0.150 -0.048 -2.838 -1.846 -2.297 0.537 RESID 624 (E): -1.788 -0.043 -1.471 -2.776 -2.386 -0.550 RESID 625 (K): 0.828 -0.310 -3.608 -1.624 -2.117 0.000 RESID 626 (M): -1.026 -0.410 -3.535 0.743 -0.971 -0.040 RESID 627 (M): -0.921 0.136 -1.911 -2.644 -2.251 -0.480 RESID 628 (K): -0.210 0.008 -3.505 -3.880 -3.392 0.211 RESID 629 (I): -1.047 -0.104 -3.032 -3.740 -3.992 -0.187 RESID 630 (I): 3.406 -0.168 -3.835 -1.939 -2.632 0.262 RESID 631 (E): -1.803 0.108 -1.913 -2.785 -2.514 -0.471 RESID 632 (I): 1.062 0.030 -2.646 -2.973 -1.998 0.024 RESID 633 (I): 0.787 -0.231 -3.570 -1.833 -1.956 0.494 RESID 634 (D): -0.779 -0.003 -1.614 -2.382 -2.555 0.535 RESID 635 (S): -1.537 0.017 -2.835 -2.695 -3.019 -0.063 RESID 636 (L): -0.281 0.203 -2.529 -3.831 -2.204 -0.361 RESID 637 (A): 2.825 -0.367 -3.533 -2.700 -2.872 0.268 RESID 638 (V): -0.310 0.049 -1.594 -2.200 -2.328 -0.445 RESID 639 (S): 1.650 -0.037 -1.703 -2.195 -4.700 0.225 RESID 640 (S): -2.993 0.206 -4.611 -3.247 -1.983 -0.358 RESID 641 (E): -0.980 -0.040 -2.259 -2.220 -2.676 -0.608 RESID 642 (C): -1.773 -0.175 -5.308 -4.553 10.250 0.675 RESID 643 (A): -1.151 0.298 -4.063 -3.984 0.491 0.810 RESID 644 (K): 2.404 0.262 -0.796 -2.439 -1.939 1.223 RESID 645 (V): -1.774 -0.100 -2.662 -0.748 -2.968 -0.648 RESID 646 (K): -2.536 0.080 -2.321 -3.005 -2.536 0.232 RESID 647 (D): -0.511 0.145 -3.454 -3.456 -1.869 -0.963 RESID 648 (I): 1.022 -0.180 -2.607 -2.680 -1.851 0.701 RESID 649 (L): -2.790 0.091 -2.468 -2.601 -2.106 0.033 RESID 650 (K): -0.822 0.210 -1.919 -2.781 -2.280 -0.687 RESID 651 (E): -0.763 0.016 -2.294 -2.678 -1.527 -0.422 RESID 652 (A): -1.118 -0.063 -3.150 -3.400 -2.810 0.264 RESID 653 (Q): -0.688 0.188 -1.530 -2.433 -2.045 -0.192 RESID 654 (Q): 0.095 0.091 -3.628 -2.599 -2.526 -0.573 RESID 655 (V): -6.829 0.680 -3.531 -6.169 -4.308 -0.815 RESID 656 (G): 0.995 ----- -2.600 -1.375 ----- -0.332 RESID 657 (I): 0.362 -0.224 -3.459 -2.303 -4.816 -0.849 RESID 658 (E): 4.361 -0.258 -2.110 -1.159 -3.632 0.160 RESID 659 (K): -0.446 -0.014 -3.606 -2.351 -1.712 -0.205 RESID 660 (S): 1.330 -0.044 -2.523 -2.213 -3.121 0.589 RESID 661 (N): -1.440 0.367 -3.032 -5.270 -1.759 -1.208 RESID 662 (I): -0.631 -0.118 -3.602 -3.380 -3.367 -0.599 RESID 663 (E): -1.258 -0.107 -2.652 -2.176 -2.540 -0.014 RESID 664 (K): -1.119 0.022 -3.063 -2.850 -2.322 -0.622 RESID 665 (L): -0.599 -0.017 -2.671 -2.486 -2.811 -0.281 RESID 666 (L): 2.194 -0.244 -2.014 -2.528 -1.902 0.013 RESID 667 (T): -2.289 0.003 -2.746 -3.171 -2.685 -0.276 RESID 668 (D): 1.157 -0.017 -1.511 -2.022 -2.386 -0.125 RESID 669 (M): 0.308 -0.223 -3.027 -2.517 -0.700 0.286 RESID 670 (R): 6.421 -0.111 -0.564 -1.684 -2.225 0.408 RESID 671 (K): 3.114 -0.289 -1.679 -1.160 -3.408 0.606 RESID 672 (S): -2.470 -0.090 -4.099 -3.734 -3.010 -0.184 RESID 673 (G): 0.302 ----- -3.555 -1.805 ----- -0.657 RESID 674 (I): -4.195 0.218 -1.642 -3.414 -1.015 0.079 RESID 675 (I): -3.017 0.611 -2.841 -2.970 -2.598 -0.117 RESID 676 (Y): -0.162 -0.212 -4.117 -2.531 -3.050 0.724 RESID 677 (E): 0.816 -0.195 -3.672 -2.489 -1.851 0.110 RESID 678 (A): 5.086 -0.260 -2.268 -2.386 -2.835 -0.101 RESID 679 (K): 1.194 -0.351 ----- -1.593 -2.915 0.373 RESID 680 (P): ----- -0.192 -2.655 -1.494 -3.308 ----- RESID 681 (E): 3.728 -0.467 -1.895 -3.694 -3.099 0.895 RESID 682 (C): 3.864 -0.092 -1.330 -4.028 15.518 0.304 RESID 683 (Y): 2.854 -0.086 -1.782 -0.105 -1.029 -0.051 RESID 684 (K): -0.304 -0.188 -2.617 -0.935 -1.748 -0.196 RESID 685 (K): -2.694 0.447 -1.864 -1.692 -2.551 0.447 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 81 Average Difference: -0.286 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 90 Average Difference: 0.035 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.818 ppm Count: 82 Average Difference: 2.632 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 2.928 ppm Count: 85 Average Difference: 2.701 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 3.439 ppm Count: 80 Average Difference: 2.182 +/- 2.675 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 81 Average Difference: 0.038 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.292 0.183 RESID 601 (S): CA 55.508 55.508 58.602 -3.095 RESID 601 (S): CB 61.220 61.220 63.539 -2.319 RESID 602 (H): HA 4.616 4.616 4.337 0.279 RESID 602 (H): C 172.320 172.320 174.461 -2.141 RESID 602 (H): CA 53.854 53.854 57.095 -3.241 RESID 602 (H): CB 28.083 28.083 28.762 -0.679 RESID 603 (M): N 121.862 121.862 118.514 3.348 RESID 603 (M): HA 4.425 4.425 4.600 -0.175 RESID 603 (M): C 173.948 173.948 176.196 -2.248 RESID 603 (M): CA 53.108 53.108 56.299 -3.191 RESID 603 (M): CB 30.049 30.049 33.611 -3.562 RESID 603 (M): H 8.394 8.394 7.279 1.115 RESID 604 (G): N 110.382 110.382 107.865 2.517 RESID 604 (G): C 171.590 171.590 173.911 -2.321 RESID 604 (G): CA 42.617 42.617 44.946 -2.329 RESID 604 (G): H 8.411 8.411 8.392 0.019 RESID 605 (E): N 120.709 120.709 119.849 0.860 RESID 605 (E): HA 4.307 4.307 4.695 -0.388 RESID 605 (E): C 174.220 174.220 175.442 -1.222 RESID 605 (E): CA 53.966 53.966 55.292 -1.326 RESID 605 (E): CB 27.611 27.611 30.651 -3.040 RESID 605 (E): H 8.282 8.282 8.037 0.245 RESID 606 (S): N 116.679 116.679 113.733 2.946 RESID 606 (S): HA 4.405 4.405 4.692 -0.287 RESID 606 (S): C 172.455 172.455 173.576 -1.121 RESID 606 (S): CA 56.028 56.028 57.498 -1.470 RESID 606 (S): CB 61.039 61.039 64.303 -3.264 RESID 606 (S): H 8.420 8.420 8.351 0.069 RESID 607 (G): N 110.716 110.716 109.100 1.616 RESID 607 (G): C 171.173 171.173 173.049 -1.876 RESID 607 (G): CA 42.641 42.641 45.557 -2.916 RESID 607 (G): H 8.386 8.386 8.266 0.120 RESID 608 (K): N 120.785 120.785 122.507 -1.722 RESID 608 (K): HA 4.339 4.339 4.716 -0.377 RESID 608 (K): C 173.673 173.673 175.382 -1.709 RESID 608 (K): CA 53.365 53.365 56.387 -3.022 RESID 608 (K): CB 30.531 30.531 33.143 -2.612 RESID 608 (K): H 8.008 8.008 8.325 -0.317 RESID 609 (I): N 122.404 122.404 124.822 -2.418 RESID 609 (I): HA 4.149 4.149 4.476 -0.327 RESID 609 (I): C 172.675 172.675 175.386 -2.711 RESID 609 (I): CA 58.003 58.003 60.294 -2.292 RESID 609 (I): CB 36.204 36.204 39.571 -3.367 RESID 609 (I): H 8.186 8.186 8.215 -0.029 RESID 610 (D): N 125.357 125.357 122.988 2.369 RESID 610 (D): HA 4.703 4.703 4.913 -0.210 RESID 610 (D): C 173.668 173.668 175.647 -1.979 RESID 610 (D): CA 50.702 50.702 53.360 -2.658 RESID 610 (D): CB 38.690 38.690 43.396 -4.706 RESID 610 (D): H 8.369 8.369 7.954 0.415 RESID 611 (I): N 122.494 122.494 121.522 0.972 RESID 611 (I): HA 3.909 3.909 3.883 0.026 RESID 611 (I): C 173.618 173.618 176.927 -3.309 RESID 611 (I): CA 60.040 60.040 64.421 -4.380 RESID 611 (I): CB 35.798 35.798 38.064 -2.266 RESID 611 (I): H 8.284 8.284 8.131 0.153 RESID 612 (D): N 121.440 121.440 119.998 1.442 RESID 612 (D): HA 4.434 4.434 4.339 0.095 RESID 612 (D): C 175.129 175.129 178.419 -3.290 RESID 612 (D): CA 53.766 53.766 58.108 -4.342 RESID 612 (D): CB 38.138 38.138 39.777 -1.639 RESID 612 (D): H 8.279 8.279 8.467 -0.188 RESID 613 (T): N 114.422 114.422 112.068 2.354 RESID 613 (T): HA 4.106 4.106 4.081 0.025 RESID 613 (T): C 173.338 173.338 175.179 -1.841 RESID 613 (T): CA 61.545 61.545 64.524 -2.979 RESID 613 (T): CB 66.267 66.267 68.501 -2.234 RESID 613 (T): H 7.866 7.866 8.189 -0.323 RESID 614 (I): N 121.654 121.654 118.692 2.962 RESID 614 (I): HA 4.029 4.029 4.126 -0.097 RESID 614 (I): C 174.471 174.471 178.107 -3.636 RESID 614 (I): CA 60.173 60.173 62.031 -1.858 RESID 614 (I): CB 35.815 35.815 38.092 -2.277 RESID 614 (I): H 7.819 7.819 7.779 0.040 RESID 615 (M): N 119.713 119.713 117.755 1.958 RESID 615 (M): HA 4.478 4.478 4.739 -0.261 RESID 615 (M): C 174.075 174.075 177.899 -3.824 RESID 615 (M): CA 52.764 52.764 56.977 -4.213 RESID 615 (M): CB 29.337 29.337 31.694 -2.357 RESID 615 (M): H 8.188 8.188 8.409 -0.221 RESID 616 (T): N 114.770 114.770 113.968 0.802 RESID 616 (T): HA 4.099 4.099 4.203 -0.104 RESID 616 (T): C 172.535 172.535 175.613 -3.078 RESID 616 (T): CA 61.112 61.112 64.266 -3.154 RESID 616 (T): CB 66.617 66.617 69.288 -2.671 RESID 616 (T): H 7.722 7.722 8.297 -0.575 RESID 617 (G): N 111.384 111.384 107.613 3.771 RESID 617 (G): C 171.437 171.437 173.506 -2.069 RESID 617 (G): CA 42.442 42.442 45.174 -2.732 RESID 617 (G): H 8.431 8.431 7.921 0.510 RESID 618 (K): N 120.996 120.996 120.800 0.196 RESID 618 (K): HA 4.667 4.667 4.854 -0.187 RESID 618 (K): CA 50.828 50.828 52.907 -2.079 RESID 618 (K): CB 29.477 29.477 34.612 -5.135 RESID 618 (K): H 7.821 7.821 7.891 -0.070 RESID 619 (P): HA 4.469 4.469 4.608 -0.139 RESID 619 (P): C 174.453 174.453 177.996 -3.543 RESID 619 (P): CA 60.192 60.192 62.745 -2.553 RESID 619 (P): CB 29.580 29.580 32.648 -3.068 RESID 620 (K): N 123.464 123.464 122.352 1.112 RESID 620 (K): HA 4.046 4.046 3.867 0.179 RESID 620 (K): C 174.895 174.895 178.794 -3.899 RESID 620 (K): CA 56.289 56.289 60.411 -4.122 RESID 620 (K): CB 30.454 30.454 31.881 -1.427 RESID 620 (K): H 8.728 8.728 8.661 0.067 RESID 621 (S): N 113.921 113.921 115.205 -1.284 RESID 621 (S): HA 4.336 4.336 4.031 0.305 RESID 621 (S): C 173.149 173.149 176.215 -3.066 RESID 621 (S): CA 56.691 56.691 60.874 -4.183 RESID 621 (S): CB 60.689 60.689 62.671 -1.982 RESID 621 (S): H 8.531 8.531 8.363 0.168 RESID 622 (A): N 124.177 124.177 123.483 0.694 RESID 622 (A): HA 4.168 4.168 3.993 0.175 RESID 622 (A): C 176.804 176.804 179.099 -2.295 RESID 622 (A): CA 52.368 52.368 55.000 -2.632 RESID 622 (A): CB 15.854 15.854 18.105 -2.252 RESID 622 (A): H 7.835 7.835 8.092 -0.257 RESID 623 (R): N 118.263 118.263 118.428 -0.165 RESID 623 (R): HA 3.950 3.950 3.915 0.035 RESID 623 (R): C 175.683 175.683 178.601 -2.918 RESID 623 (R): CA 57.163 57.163 58.985 -1.822 RESID 623 (R): CB 27.451 27.451 29.336 -1.885 RESID 623 (R): H 8.148 8.148 7.898 0.250 RESID 624 (E): N 117.953 117.953 119.775 -1.822 RESID 624 (E): HA 3.968 3.968 4.187 -0.219 RESID 624 (E): C 177.204 177.204 178.454 -1.250 RESID 624 (E): CA 56.857 56.857 58.447 -1.590 RESID 624 (E): CB 26.967 26.967 29.011 -2.044 RESID 624 (E): H 8.143 8.143 8.374 -0.231 RESID 625 (K): N 119.222 119.222 118.577 0.645 RESID 625 (K): HA 3.857 3.857 4.327 -0.470 RESID 625 (K): C 175.480 175.480 178.626 -3.146 RESID 625 (K): CA 57.487 57.487 58.407 -0.920 RESID 625 (K): CB 30.663 30.663 33.222 -2.559 RESID 625 (K): H 7.772 7.772 7.859 -0.087 RESID 626 (M): N 117.883 117.883 120.083 -2.200 RESID 626 (M): HA 3.807 3.807 4.040 -0.233 RESID 626 (M): C 175.278 175.278 178.766 -3.488 RESID 626 (M): CA 57.782 57.782 59.424 -1.642 RESID 626 (M): CB 30.657 30.657 32.766 -2.109 RESID 626 (M): H 8.367 8.367 8.647 -0.280 RESID 627 (M): N 116.185 116.185 117.996 -1.811 RESID 627 (M): HA 4.152 4.152 4.226 -0.074 RESID 627 (M): C 176.393 176.393 178.289 -1.896 RESID 627 (M): CA 55.359 55.359 57.607 -2.248 RESID 627 (M): CB 28.803 28.803 31.287 -2.484 RESID 627 (M): H 8.197 8.197 8.640 -0.443 RESID 628 (K): N 119.859 119.859 121.837 -1.978 RESID 628 (K): HA 4.200 4.200 4.260 -0.060 RESID 628 (K): C 175.885 175.885 179.071 -3.186 RESID 628 (K): CA 55.077 55.077 59.502 -4.425 RESID 628 (K): CB 28.531 28.531 32.136 -3.604 RESID 628 (K): H 7.700 7.700 7.687 0.013 RESID 629 (I): N 119.001 119.001 119.557 -0.556 RESID 629 (I): HA 3.548 3.548 3.614 -0.066 RESID 629 (I): C 174.891 174.891 177.943 -3.052 RESID 629 (I): CA 62.265 62.265 65.498 -3.233 RESID 629 (I): CB 33.849 33.849 38.032 -4.183 RESID 629 (I): H 7.970 7.970 8.134 -0.164 RESID 630 (I): N 120.737 120.737 117.525 3.212 RESID 630 (I): HA 3.467 3.467 3.603 -0.136 RESID 630 (I): C 173.875 173.875 177.747 -3.872 RESID 630 (I): CA 62.754 62.754 64.925 -2.171 RESID 630 (I): CB 34.277 34.277 36.898 -2.621 RESID 630 (I): H 8.213 8.213 8.125 0.088 RESID 631 (E): N 119.546 119.546 121.305 -1.759 RESID 631 (E): HA 4.065 4.065 3.989 0.076 RESID 631 (E): C 177.300 177.300 179.409 -2.109 RESID 631 (E): CA 56.980 56.980 59.801 -2.821 RESID 631 (E): CB 26.993 26.993 29.496 -2.503 RESID 631 (E): H 7.742 7.742 8.170 -0.428 RESID 632 (I): N 121.547 121.547 121.918 -0.371 RESID 632 (I): HA 3.683 3.683 3.729 -0.046 RESID 632 (I): C 175.454 175.454 178.385 -2.931 RESID 632 (I): CA 62.656 62.656 65.856 -3.200 RESID 632 (I): CB 35.830 35.830 37.985 -2.155 RESID 632 (I): H 8.013 8.013 8.450 -0.437 RESID 633 (I): N 121.605 121.605 120.377 1.228 RESID 633 (I): HA 3.335 3.335 3.577 -0.242 RESID 633 (I): C 174.558 174.558 178.229 -3.671 RESID 633 (I): CA 63.919 63.919 65.779 -1.860 RESID 633 (I): CB 35.284 35.284 37.258 -1.974 RESID 633 (I): H 8.594 8.594 8.499 0.095 RESID 634 (D): N 118.706 118.706 119.195 -0.489 RESID 634 (D): HA 4.435 4.435 4.527 -0.092 RESID 634 (D): C 176.574 176.574 178.349 -1.775 RESID 634 (D): CA 54.571 54.571 56.569 -1.998 RESID 634 (D): CB 37.914 37.914 41.100 -3.186 RESID 634 (D): H 8.724 8.724 8.210 0.514 RESID 635 (S): N 114.064 114.064 115.904 -1.840 RESID 635 (S): HA 4.232 4.232 4.277 -0.045 RESID 635 (S): C 174.487 174.487 177.193 -2.706 RESID 635 (S): CA 58.540 58.540 61.483 -2.943 RESID 635 (S): CB 60.319 60.319 63.700 -3.381 RESID 635 (S): H 7.992 7.992 8.182 -0.190 RESID 636 (L): N 122.493 122.493 124.267 -1.774 RESID 636 (L): HA 4.254 4.254 4.063 0.191 RESID 636 (L): C 176.194 176.194 178.723 -2.529 RESID 636 (L): CA 54.095 54.095 57.890 -3.795 RESID 636 (L): CB 39.706 39.706 41.540 -1.834 RESID 636 (L): H 8.169 8.169 8.675 -0.506 RESID 637 (A): N 121.891 121.891 118.718 3.173 RESID 637 (A): HA 4.089 4.089 4.439 -0.350 RESID 637 (A): C 175.131 175.131 178.185 -3.054 RESID 637 (A): CA 50.336 50.336 53.066 -2.730 RESID 637 (A): CB 15.488 15.488 18.311 -2.823 RESID 637 (A): H 8.482 8.482 8.017 0.465 RESID 638 (V): N 117.140 117.140 117.634 -0.494 RESID 638 (V): HA 3.935 3.935 3.938 -0.003 RESID 638 (V): C 174.712 174.712 176.250 -1.538 RESID 638 (V): CA 62.001 62.001 64.199 -2.198 RESID 638 (V): CB 29.351 29.351 31.891 -2.540 RESID 638 (V): H 7.291 7.291 7.573 -0.282 RESID 639 (S): N 114.143 114.143 113.785 0.358 RESID 639 (S): HA 4.481 4.481 4.547 -0.066 RESID 639 (S): C 172.122 172.122 175.468 -3.346 RESID 639 (S): CA 56.002 56.002 58.611 -2.609 RESID 639 (S): CB 60.921 60.921 64.924 -4.003 RESID 639 (S): H 7.918 7.918 7.697 0.221 RESID 640 (S): N 115.370 115.370 120.068 -4.698 RESID 640 (S): HA 4.711 4.711 4.485 0.226 RESID 640 (S): C 171.185 171.185 175.640 -4.455 RESID 640 (S): CA 55.009 55.009 58.578 -3.569 RESID 640 (S): CB 61.974 61.974 63.976 -2.002 RESID 640 (S): H 7.765 7.765 7.732 0.033 RESID 641 (E): N 119.994 119.994 121.017 -1.023 RESID 641 (E): HA 4.044 4.044 4.143 -0.099 RESID 641 (E): C 173.167 173.167 175.682 -2.515 RESID 641 (E): CA 56.651 56.651 58.746 -2.095 RESID 641 (E): CB 27.484 27.484 29.858 -2.373 RESID 641 (E): H 8.363 8.363 9.042 -0.679 RESID 642 (C): N 110.257 110.257 112.150 -1.893 RESID 642 (C): HA 4.459 4.459 4.613 -0.154 RESID 642 (C): C 168.058 168.058 173.172 -5.114 RESID 642 (C): CA 50.946 50.946 55.355 -4.409 RESID 642 (C): CB 41.361 41.361 30.992 10.369 RESID 642 (C): H 7.881 7.881 7.268 0.613 RESID 643 (A): N 123.922 123.922 122.226 1.696 RESID 643 (A): HA 4.638 4.638 4.453 0.185 RESID 643 (A): C 172.517 172.517 176.533 -4.016 RESID 643 (A): CA 47.620 47.620 51.770 -4.149 RESID 643 (A): CB 19.444 19.444 20.237 -0.793 RESID 643 (A): H 9.787 9.787 8.857 0.930 RESID 644 (K): N 128.479 128.479 118.795 9.684 RESID 644 (K): HA 4.511 4.511 5.093 -0.582 RESID 644 (K): C 176.945 176.945 177.513 -0.568 RESID 644 (K): CA 54.338 54.338 54.649 -0.311 RESID 644 (K): CB 29.942 29.942 34.027 -4.085 RESID 644 (K): H 9.809 9.809 8.919 0.890 RESID 645 (V): N 124.257 124.257 124.652 -0.395 RESID 645 (V): HA 3.648 3.648 3.677 -0.029 RESID 645 (V): C 173.996 173.996 176.749 -2.753 RESID 645 (V): CA 64.862 64.862 64.822 0.040 RESID 645 (V): CB 29.201 29.201 32.195 -2.994 RESID 645 (V): H 8.458 8.458 8.985 -0.527 RESID 646 (K): N 117.598 117.598 120.101 -2.503 RESID 646 (K): HA 4.007 4.007 3.909 0.098 RESID 646 (K): C 176.047 176.047 178.560 -2.513 RESID 646 (K): CA 57.245 57.245 60.472 -3.227 RESID 646 (K): CB 29.398 29.398 31.860 -2.462 RESID 646 (K): H 8.706 8.706 9.041 -0.335 RESID 647 (D): N 119.229 119.229 120.193 -0.964 RESID 647 (D): HA 4.618 4.618 4.425 0.193 RESID 647 (D): C 175.211 175.211 178.674 -3.463 RESID 647 (D): CA 54.323 54.323 57.225 -2.902 RESID 647 (D): CB 38.738 38.738 40.557 -1.819 RESID 647 (D): H 7.012 7.012 7.816 -0.804 RESID 648 (I): N 121.939 121.939 120.146 1.793 RESID 648 (I): HA 3.381 3.381 3.774 -0.393 RESID 648 (I): C 175.243 175.243 178.031 -2.788 RESID 648 (I): CA 63.041 63.041 64.657 -1.616 RESID 648 (I): CB 35.962 35.962 37.930 -1.968 RESID 648 (I): H 8.152 8.152 7.666 0.486 RESID 649 (L): N 117.310 117.310 121.493 -4.183 RESID 649 (L): HA 3.873 3.873 3.765 0.108 RESID 649 (L): C 176.439 176.439 178.827 -2.388 RESID 649 (L): CA 55.885 55.885 58.844 -2.959 RESID 649 (L): CB 39.306 39.306 41.315 -2.009 RESID 649 (L): H 8.638 8.638 8.702 -0.064 RESID 650 (K): N 118.810 118.810 118.997 -0.187 RESID 650 (K): HA 4.046 4.046 3.873 0.173 RESID 650 (K): C 176.801 176.801 179.116 -2.315 RESID 650 (K): CA 57.051 57.051 59.960 -2.909 RESID 650 (K): CB 30.064 30.064 32.061 -1.997 RESID 650 (K): H 7.296 7.296 7.911 -0.615 RESID 651 (E): N 117.713 117.713 119.083 -1.370 RESID 651 (E): HA 4.108 4.108 4.049 0.059 RESID 651 (E): C 176.903 176.903 178.993 -2.090 RESID 651 (E): CA 55.810 55.810 59.468 -3.658 RESID 651 (E): CB 27.448 27.448 29.652 -2.204 RESID 651 (E): H 8.036 8.036 7.954 0.082 RESID 652 (A): N 121.206 121.206 121.288 -0.082 RESID 652 (A): HA 3.998 3.998 4.106 -0.108 RESID 652 (A): C 176.766 176.766 180.012 -3.246 RESID 652 (A): CA 51.734 51.734 55.103 -3.369 RESID 652 (A): CB 15.316 15.316 18.297 -2.981 RESID 652 (A): H 8.973 8.973 8.464 0.509 RESID 653 (Q): N 117.768 117.768 118.410 -0.642 RESID 653 (Q): HA 4.477 4.477 4.330 0.147 RESID 653 (Q): C 177.388 177.388 178.878 -1.490 RESID 653 (Q): CA 56.060 56.060 58.766 -2.706 RESID 653 (Q): CB 26.769 26.769 28.989 -2.220 RESID 653 (Q): H 8.059 8.059 8.483 -0.424 RESID 654 (Q): N 117.979 117.979 118.663 -0.684 RESID 654 (Q): HA 4.177 4.177 4.070 0.107 RESID 654 (Q): C 174.834 174.834 178.238 -3.404 RESID 654 (Q): CA 55.418 55.418 58.401 -2.983 RESID 654 (Q): CB 25.977 25.977 28.334 -2.357 RESID 654 (Q): H 7.495 7.495 7.996 -0.501 RESID 655 (V): N 110.080 110.080 116.517 -6.437 RESID 655 (V): HA 4.527 4.527 3.852 0.675 RESID 655 (V): C 173.369 173.369 176.558 -3.189 RESID 655 (V): CA 58.067 58.067 63.513 -5.446 RESID 655 (V): CB 28.184 28.184 32.056 -3.873 RESID 655 (V): H 7.197 7.197 7.909 -0.712 RESID 656 (G): N 107.089 107.089 106.590 0.499 RESID 656 (G): C 171.639 171.639 174.652 -3.013 RESID 656 (G): CA 43.311 43.311 44.441 -1.130 RESID 656 (G): H 7.541 7.541 7.673 -0.132 RESID 657 (I): N 121.266 121.266 121.240 0.026 RESID 657 (I): HA 4.134 4.134 4.109 0.025 RESID 657 (I): C 171.885 171.885 175.178 -3.293 RESID 657 (I): CA 58.230 58.230 61.543 -3.313 RESID 657 (I): CB 35.191 35.191 39.046 -3.855 RESID 657 (I): H 7.633 7.633 8.348 -0.715 RESID 658 (E): N 127.252 127.252 124.144 3.108 RESID 658 (E): HA 4.203 4.203 4.421 -0.218 RESID 658 (E): C 175.316 175.316 176.982 -1.666 RESID 658 (E): CA 54.360 54.360 55.703 -1.343 RESID 658 (E): CB 27.610 27.610 31.072 -3.462 RESID 658 (E): H 8.690 8.690 8.533 0.157 RESID 659 (K): N 124.533 124.533 126.737 -2.204 RESID 659 (K): HA 3.788 3.788 3.885 -0.097 RESID 659 (K): C 175.170 175.170 177.871 -2.701 RESID 659 (K): CA 58.171 58.171 59.898 -1.727 RESID 659 (K): CB 30.117 30.117 31.651 -1.534 RESID 659 (K): H 8.706 8.706 8.720 -0.014 RESID 660 (S): N 113.137 113.137 115.221 -2.084 RESID 660 (S): HA 4.273 4.273 4.332 -0.059 RESID 660 (S): C 173.939 173.939 176.396 -2.457 RESID 660 (S): CA 58.350 58.350 61.082 -2.732 RESID 660 (S): CB 59.504 59.504 62.759 -3.255 RESID 660 (S): H 8.777 8.777 8.405 0.372 RESID 661 (N): N 119.986 119.986 119.188 0.798 RESID 661 (N): HA 4.706 4.706 4.659 0.047 RESID 661 (N): C 174.516 174.516 176.856 -2.340 RESID 661 (N): CA 52.048 52.048 55.231 -3.183 RESID 661 (N): CB 36.743 36.743 38.655 -1.912 RESID 661 (N): H 7.486 7.486 8.178 -0.692 RESID 662 (I): N 120.639 120.639 121.565 -0.926 RESID 662 (I): HA 3.446 3.446 3.801 -0.355 RESID 662 (I): C 174.252 174.252 177.107 -2.855 RESID 662 (I): CA 62.606 62.606 64.802 -2.196 RESID 662 (I): CB 34.423 34.423 38.224 -3.801 RESID 662 (I): H 7.999 7.999 8.195 -0.196 RESID 663 (E): N 117.706 117.706 121.299 -3.593 RESID 663 (E): HA 3.790 3.790 3.881 -0.091 RESID 663 (E): C 176.509 176.509 178.843 -2.334 RESID 663 (E): CA 57.708 57.708 60.025 -2.317 RESID 663 (E): CB 26.755 26.755 29.303 -2.548 RESID 663 (E): H 8.190 8.190 8.216 -0.026 RESID 664 (K): N 119.586 119.586 120.163 -0.577 RESID 664 (K): HA 4.053 4.053 4.007 0.046 RESID 664 (K): C 175.941 175.941 178.618 -2.677 RESID 664 (K): CA 56.581 56.581 59.623 -3.042 RESID 664 (K): CB 29.823 29.823 32.238 -2.415 RESID 664 (K): H 7.590 7.590 8.232 -0.642 RESID 665 (L): N 119.756 119.756 119.789 -0.033 RESID 665 (L): HA 4.080 4.080 4.019 0.061 RESID 665 (L): C 176.700 176.700 179.431 -2.731 RESID 665 (L): CA 55.385 55.385 58.019 -2.634 RESID 665 (L): CB 39.192 39.192 41.110 -1.918 RESID 665 (L): H 8.075 8.075 8.027 0.048 RESID 666 (L): N 118.788 118.788 118.538 0.250 RESID 666 (L): HA 3.764 3.764 3.554 0.210 RESID 666 (L): C 176.484 176.484 178.894 -2.410 RESID 666 (L): CA 55.658 55.658 58.119 -2.461 RESID 666 (L): CB 38.611 38.611 40.869 -2.258 RESID 666 (L): H 8.550 8.550 8.490 0.060 RESID 667 (T): N 115.244 115.244 116.477 -1.233 RESID 667 (T): HA 3.839 3.839 4.134 -0.295 RESID 667 (T): C 173.740 173.740 176.818 -3.078 RESID 667 (T): CA 64.378 64.378 67.179 -2.801 RESID 667 (T): CB 65.748 65.748 68.280 -2.532 RESID 667 (T): H 7.662 7.662 8.037 -0.375 RESID 668 (D): N 122.862 122.862 122.298 0.564 RESID 668 (D): HA 4.383 4.383 4.408 -0.025 RESID 668 (D): C 177.192 177.192 178.629 -1.437 RESID 668 (D): CA 55.131 55.131 57.488 -2.357 RESID 668 (D): CB 37.886 37.886 40.284 -2.398 RESID 668 (D): H 8.291 8.291 8.723 -0.432 RESID 669 (M): N 119.640 119.640 118.786 0.854 RESID 669 (M): HA 3.917 3.917 4.182 -0.265 RESID 669 (M): C 175.414 175.414 178.062 -2.648 RESID 669 (M): CA 57.234 57.234 58.351 -1.117 RESID 669 (M): CB 32.088 32.088 31.904 0.184 RESID 669 (M): H 8.809 8.809 8.645 0.164 RESID 670 (R): N 122.614 122.614 121.010 1.604 RESID 670 (R): HA 4.517 4.517 4.362 0.155 RESID 670 (R): C 177.928 177.928 178.969 -1.041 RESID 670 (R): CA 56.222 56.222 58.866 -2.644 RESID 670 (R): CB 27.304 27.304 29.868 -2.564 RESID 670 (R): H 8.450 8.450 8.387 0.063 RESID 671 (K): N 121.976 121.976 119.060 2.916 RESID 671 (K): HA 4.113 4.113 4.232 -0.119 RESID 671 (K): C 176.143 176.143 178.692 -2.549 RESID 671 (K): CA 57.086 57.086 58.830 -1.744 RESID 671 (K): CB 29.504 29.504 32.452 -2.948 RESID 671 (K): H 8.609 8.609 8.551 0.058 RESID 672 (S): N 111.655 111.655 113.206 -1.551 RESID 672 (S): HA 4.469 4.469 4.377 0.092 RESID 672 (S): C 171.692 171.692 175.369 -3.677 RESID 672 (S): CA 56.790 56.790 60.097 -3.307 RESID 672 (S): CB 61.343 61.343 64.029 -2.686 RESID 672 (S): H 7.884 7.884 8.017 -0.133 RESID 673 (G): N 108.029 108.029 107.365 0.664 RESID 673 (G): C 171.492 171.492 175.000 -3.508 RESID 673 (G): CA 43.275 43.275 45.422 -2.147 RESID 673 (G): H 7.774 7.774 8.164 -0.390 RESID 674 (I): N 116.193 116.193 119.584 -3.391 RESID 674 (I): HA 4.101 4.101 4.040 0.061 RESID 674 (I): C 173.980 173.980 175.824 -1.844 RESID 674 (I): CA 60.242 60.242 63.332 -3.090 RESID 674 (I): CB 36.804 36.804 38.773 -1.970 RESID 674 (I): H 8.026 8.026 8.253 -0.227 RESID 675 (I): N 108.928 108.928 114.019 -5.091 RESID 675 (I): HA 5.358 5.358 4.495 0.863 RESID 675 (I): C 170.797 170.797 174.134 -3.337 RESID 675 (I): CA 56.024 56.024 58.724 -2.700 RESID 675 (I): CB 39.486 39.486 41.534 -2.048 RESID 675 (I): H 7.120 7.120 7.419 -0.299 RESID 676 (Y): N 118.062 118.062 115.784 2.278 RESID 676 (Y): HA 4.995 4.995 5.156 -0.161 RESID 676 (Y): C 170.020 170.020 174.909 -4.889 RESID 676 (Y): CA 52.893 52.893 55.234 -2.341 RESID 676 (Y): CB 38.516 38.516 40.259 -1.743 RESID 676 (Y): H 9.380 9.380 8.594 0.786 RESID 677 (E): N 123.578 123.578 121.310 2.268 RESID 677 (E): HA 3.826 3.826 3.585 0.241 RESID 677 (E): C 172.146 172.146 175.890 -3.744 RESID 677 (E): CA 52.476 52.476 58.473 -5.997 RESID 677 (E): CB 26.612 26.612 29.809 -3.197 RESID 677 (E): H 8.951 8.951 8.775 0.176 RESID 678 (A): N 133.220 133.220 126.976 6.244 RESID 678 (A): HA 4.041 4.041 4.500 -0.459 RESID 678 (A): C 175.219 175.219 176.746 -1.527 RESID 678 (A): CA 51.601 51.601 53.233 -1.632 RESID 678 (A): CB 16.599 16.599 20.911 -4.312 RESID 678 (A): H 7.912 7.912 8.673 -0.761 RESID 679 (K): N 115.687 115.687 117.115 -1.428 RESID 679 (K): HA 4.435 4.435 4.725 -0.290 RESID 679 (K): CA 51.016 51.016 52.855 -1.839 RESID 679 (K): CB 30.995 30.995 33.703 -2.708 RESID 679 (K): H 8.215 8.215 7.454 0.761 RESID 680 (P): HA 4.019 4.019 4.299 -0.280 RESID 680 (P): C 174.504 174.504 177.488 -2.984 RESID 680 (P): CA 62.518 62.518 63.982 -1.464 RESID 680 (P): CB 28.315 28.315 32.040 -3.725 RESID 681 (E): N 118.851 118.851 118.021 0.830 RESID 681 (E): HA 3.438 3.438 4.038 -0.600 RESID 681 (E): C 172.890 172.890 174.613 -1.723 RESID 681 (E): CA 54.481 54.481 58.125 -3.644 RESID 681 (E): CB 24.789 24.789 29.399 -4.610 RESID 681 (E): H 10.003 10.003 9.052 0.951 RESID 682 (C): N 120.934 120.934 116.188 4.746 RESID 682 (C): HA 5.027 5.027 5.393 -0.366 RESID 682 (C): C 171.905 171.905 173.743 -1.838 RESID 682 (C): CA 54.244 54.244 57.902 -3.658 RESID 682 (C): CB 45.295 45.295 31.163 14.132 RESID 682 (C): H 7.860 7.860 7.897 -0.037 RESID 683 (Y): N 126.183 126.183 121.133 5.050 RESID 683 (Y): HA 5.224 5.224 5.364 -0.140 RESID 683 (Y): C 173.008 173.008 174.115 -1.107 RESID 683 (Y): CA 56.568 56.568 57.042 -0.474 RESID 683 (Y): CB 40.952 40.952 43.382 -2.430 RESID 683 (Y): H 9.297 9.297 9.430 -0.133 RESID 684 (K): N 118.604 118.604 119.571 -0.967 RESID 684 (K): HA 4.437 4.437 4.814 -0.377 RESID 684 (K): C 171.628 171.628 174.557 -2.929 RESID 684 (K): CA 52.303 52.303 53.997 -1.694 RESID 684 (K): CB 34.677 34.677 37.128 -2.451 RESID 684 (K): H 8.630 8.630 9.257 -0.627 RESID 685 (K): N 122.869 122.869 124.908 -2.039 RESID 685 (K): HA 4.644 4.644 3.976 0.668 RESID 685 (K): C 173.337 173.337 175.722 -2.385 RESID 685 (K): CA 54.253 54.253 56.493 -2.240 RESID 685 (K): CB 30.927 30.927 32.615 -1.688 RESID 685 (K): H 8.969 8.969 8.660 0.309 N HA C CA CB H RESID 602 (H): ----- 0.279 -2.141 -3.241 -0.679 ----- RESID 603 (M): 3.348 -0.175 -2.248 -3.191 -3.562 1.115 RESID 604 (G): 2.517 ----- -2.321 -2.329 ----- 0.019 RESID 605 (E): 0.860 -0.388 -1.222 -1.326 -3.040 0.245 RESID 606 (S): 2.946 -0.287 -1.121 -1.470 -3.264 0.069 RESID 607 (G): 1.616 ----- -1.876 -2.916 ----- 0.120 RESID 608 (K): -1.722 -0.377 -1.709 -3.022 -2.612 -0.317 RESID 609 (I): -2.418 -0.327 -2.711 -2.292 -3.367 -0.029 RESID 610 (D): 2.369 -0.210 -1.979 -2.658 -4.706 0.415 RESID 611 (I): 0.972 0.026 -3.309 -4.380 -2.266 0.153 RESID 612 (D): 1.442 0.095 -3.290 -4.342 -1.639 -0.188 RESID 613 (T): 2.354 0.025 -1.841 -2.979 -2.234 -0.323 RESID 614 (I): 2.962 -0.097 -3.636 -1.858 -2.277 0.040 RESID 615 (M): 1.958 -0.261 -3.824 -4.213 -2.357 -0.221 RESID 616 (T): 0.802 -0.104 -3.078 -3.154 -2.671 -0.575 RESID 617 (G): 3.771 ----- -2.069 -2.732 ----- 0.510 RESID 618 (K): 0.196 -0.187 ----- -2.079 -5.135 -0.070 RESID 619 (P): ----- -0.139 -3.543 -2.553 -3.068 ----- RESID 620 (K): 1.112 0.179 -3.899 -4.122 -1.427 0.067 RESID 621 (S): -1.284 0.305 -3.066 -4.183 -1.982 0.168 RESID 622 (A): 0.694 0.175 -2.295 -2.632 -2.252 -0.257 RESID 623 (R): -0.165 0.035 -2.918 -1.822 -1.885 0.250 RESID 624 (E): -1.822 -0.219 -1.250 -1.590 -2.044 -0.231 RESID 625 (K): 0.645 -0.470 -3.146 -0.920 -2.559 -0.087 RESID 626 (M): -2.200 -0.233 -3.488 -1.642 -2.109 -0.280 RESID 627 (M): -1.811 -0.074 -1.896 -2.248 -2.484 -0.443 RESID 628 (K): -1.978 -0.060 -3.186 -4.425 -3.604 0.013 RESID 629 (I): -0.556 -0.066 -3.052 -3.233 -4.183 -0.164 RESID 630 (I): 3.212 -0.136 -3.872 -2.171 -2.621 0.088 RESID 631 (E): -1.759 0.076 -2.109 -2.821 -2.503 -0.428 RESID 632 (I): -0.371 -0.046 -2.931 -3.200 -2.155 -0.437 RESID 633 (I): 1.228 -0.242 -3.671 -1.860 -1.974 0.095 RESID 634 (D): -0.489 -0.092 -1.775 -1.998 -3.186 0.514 RESID 635 (S): -1.840 -0.045 -2.706 -2.943 -3.381 -0.190 RESID 636 (L): -1.774 0.191 -2.529 -3.795 -1.834 -0.506 RESID 637 (A): 3.173 -0.350 -3.054 -2.730 -2.823 0.465 RESID 638 (V): -0.494 -0.003 -1.538 -2.198 -2.540 -0.282 RESID 639 (S): 0.358 -0.066 -3.346 -2.609 -4.003 0.221 RESID 640 (S): -4.698 0.226 -4.455 -3.569 -2.002 0.033 RESID 641 (E): -1.023 -0.099 -2.515 -2.095 -2.373 -0.679 RESID 642 (C): -1.893 -0.154 -5.114 -4.409 10.369 0.613 RESID 643 (A): 1.696 0.185 -4.016 -4.149 -0.793 0.930 RESID 644 (K): 9.684 -0.582 -0.568 -0.311 -4.085 0.890 RESID 645 (V): -0.395 -0.029 -2.753 0.040 -2.994 -0.527 RESID 646 (K): -2.503 0.098 -2.513 -3.227 -2.462 -0.335 RESID 647 (D): -0.964 0.193 -3.463 -2.902 -1.819 -0.804 RESID 648 (I): 1.793 -0.393 -2.788 -1.616 -1.968 0.486 RESID 649 (L): -4.183 0.108 -2.388 -2.959 -2.009 -0.064 RESID 650 (K): -0.187 0.173 -2.315 -2.909 -1.997 -0.615 RESID 651 (E): -1.370 0.059 -2.090 -3.658 -2.204 0.082 RESID 652 (A): -0.082 -0.108 -3.246 -3.369 -2.981 0.509 RESID 653 (Q): -0.642 0.147 -1.490 -2.706 -2.220 -0.424 RESID 654 (Q): -0.684 0.107 -3.404 -2.983 -2.357 -0.501 RESID 655 (V): -6.437 0.675 -3.189 -5.446 -3.873 -0.712 RESID 656 (G): 0.499 ----- -3.013 -1.130 ----- -0.132 RESID 657 (I): 0.026 0.025 -3.293 -3.313 -3.855 -0.715 RESID 658 (E): 3.108 -0.218 -1.666 -1.343 -3.462 0.157 RESID 659 (K): -2.204 -0.097 -2.701 -1.727 -1.534 -0.014 RESID 660 (S): -2.084 -0.059 -2.457 -2.732 -3.255 0.372 RESID 661 (N): 0.798 0.047 -2.340 -3.183 -1.912 -0.692 RESID 662 (I): -0.926 -0.355 -2.855 -2.196 -3.801 -0.196 RESID 663 (E): -3.593 -0.091 -2.334 -2.317 -2.548 -0.026 RESID 664 (K): -0.577 0.046 -2.677 -3.042 -2.415 -0.642 RESID 665 (L): -0.033 0.061 -2.731 -2.634 -1.918 0.048 RESID 666 (L): 0.250 0.210 -2.410 -2.461 -2.258 0.060 RESID 667 (T): -1.233 -0.295 -3.078 -2.801 -2.532 -0.375 RESID 668 (D): 0.564 -0.025 -1.437 -2.357 -2.398 -0.432 RESID 669 (M): 0.854 -0.265 -2.648 -1.117 0.184 0.164 RESID 670 (R): 1.604 0.155 -1.041 -2.644 -2.564 0.063 RESID 671 (K): 2.916 -0.119 -2.549 -1.744 -2.948 0.058 RESID 672 (S): -1.551 0.092 -3.677 -3.307 -2.686 -0.133 RESID 673 (G): 0.664 ----- -3.508 -2.147 ----- -0.390 RESID 674 (I): -3.391 0.061 -1.844 -3.090 -1.970 -0.227 RESID 675 (I): -5.091 0.863 -3.337 -2.700 -2.048 -0.299 RESID 676 (Y): 2.278 -0.161 -4.889 -2.341 -1.743 0.786 RESID 677 (E): 2.268 0.241 -3.744 -5.997 -3.197 0.176 RESID 678 (A): 6.244 -0.459 -1.527 -1.632 -4.312 -0.761 RESID 679 (K): -1.428 -0.290 ----- -1.839 -2.708 0.761 RESID 680 (P): ----- -0.280 -2.984 -1.464 -3.725 ----- RESID 681 (E): 0.830 -0.600 -1.723 -3.644 -4.610 0.951 RESID 682 (C): 4.746 -0.366 -1.838 -3.658 14.132 -0.037 RESID 683 (Y): 5.050 -0.140 -1.107 -0.474 -2.430 -0.133 RESID 684 (K): -0.967 -0.377 -2.929 -1.694 -2.451 -0.627 RESID 685 (K): -2.039 0.668 -2.385 -2.240 -1.688 0.309 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 81 Average Difference: -0.167 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 90 Average Difference: 0.043 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.808 ppm Count: 82 Average Difference: 2.667 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 2.862 ppm Count: 85 Average Difference: 2.661 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 3.360 ppm Count: 80 Average Difference: 2.240 +/- 2.520 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 81 Average Difference: 0.043 +/- 0.432 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.179 0.296 RESID 601 (S): CA 55.508 55.508 59.569 -4.061 RESID 601 (S): CB 61.220 61.220 62.490 -1.270 RESID 602 (H): HA 4.616 4.616 4.616 -0.000 RESID 602 (H): C 172.320 172.320 175.863 -3.543 RESID 602 (H): CA 53.854 53.854 55.327 -1.473 RESID 602 (H): CB 28.083 28.083 30.041 -1.958 RESID 603 (M): N 121.862 121.862 119.382 2.480 RESID 603 (M): HA 4.425 4.425 4.421 0.004 RESID 603 (M): C 173.948 173.948 176.824 -2.876 RESID 603 (M): CA 53.108 53.108 56.661 -3.553 RESID 603 (M): CB 30.049 30.049 32.843 -2.794 RESID 603 (M): H 8.394 8.394 8.773 -0.379 RESID 604 (G): N 110.382 110.382 106.522 3.860 RESID 604 (G): C 171.590 171.590 172.647 -1.057 RESID 604 (G): CA 42.617 42.617 44.359 -1.742 RESID 604 (G): H 8.411 8.411 7.626 0.785 RESID 605 (E): N 120.709 120.709 119.042 1.667 RESID 605 (E): HA 4.307 4.307 4.753 -0.446 RESID 605 (E): C 174.220 174.220 176.723 -2.503 RESID 605 (E): CA 53.966 53.966 55.304 -1.339 RESID 605 (E): CB 27.611 27.611 32.004 -4.393 RESID 605 (E): H 8.282 8.282 8.586 -0.304 RESID 606 (S): N 116.679 116.679 117.463 -0.784 RESID 606 (S): HA 4.405 4.405 4.337 0.068 RESID 606 (S): C 172.455 172.455 175.051 -2.596 RESID 606 (S): CA 56.028 56.028 59.012 -2.984 RESID 606 (S): CB 61.039 61.039 63.544 -2.505 RESID 606 (S): H 8.420 8.420 8.591 -0.171 RESID 607 (G): N 110.716 110.716 110.100 0.616 RESID 607 (G): C 171.173 171.173 173.977 -2.804 RESID 607 (G): CA 42.641 42.641 44.767 -2.126 RESID 607 (G): H 8.386 8.386 8.411 -0.025 RESID 608 (K): N 120.785 120.785 119.302 1.483 RESID 608 (K): HA 4.339 4.339 4.513 -0.174 RESID 608 (K): C 173.673 173.673 176.195 -2.522 RESID 608 (K): CA 53.365 53.365 55.754 -2.389 RESID 608 (K): CB 30.531 30.531 33.446 -2.915 RESID 608 (K): H 8.008 8.008 8.338 -0.330 RESID 609 (I): N 122.404 122.404 121.754 0.650 RESID 609 (I): HA 4.149 4.149 4.267 -0.118 RESID 609 (I): C 172.675 172.675 175.265 -2.590 RESID 609 (I): CA 58.003 58.003 59.368 -1.365 RESID 609 (I): CB 36.204 36.204 38.271 -2.067 RESID 609 (I): H 8.186 8.186 7.862 0.324 RESID 610 (D): N 125.357 125.357 124.325 1.032 RESID 610 (D): HA 4.703 4.703 4.809 -0.106 RESID 610 (D): C 173.668 173.668 175.332 -1.664 RESID 610 (D): CA 50.702 50.702 52.922 -2.220 RESID 610 (D): CB 38.690 38.690 42.574 -3.884 RESID 610 (D): H 8.369 8.369 8.089 0.280 RESID 611 (I): N 122.494 122.494 118.267 4.227 RESID 611 (I): HA 3.909 3.909 4.129 -0.220 RESID 611 (I): C 173.618 173.618 177.294 -3.676 RESID 611 (I): CA 60.040 60.040 63.216 -3.176 RESID 611 (I): CB 35.798 35.798 38.711 -2.913 RESID 611 (I): H 8.284 8.284 8.124 0.160 RESID 612 (D): N 121.440 121.440 121.416 0.024 RESID 612 (D): HA 4.434 4.434 4.405 0.029 RESID 612 (D): C 175.129 175.129 178.542 -3.413 RESID 612 (D): CA 53.766 53.766 58.303 -4.537 RESID 612 (D): CB 38.138 38.138 40.564 -2.426 RESID 612 (D): H 8.279 8.279 8.352 -0.073 RESID 613 (T): N 114.422 114.422 114.691 -0.269 RESID 613 (T): HA 4.106 4.106 4.000 0.106 RESID 613 (T): C 173.338 173.338 175.473 -2.135 RESID 613 (T): CA 61.545 61.545 65.577 -4.032 RESID 613 (T): CB 66.267 66.267 68.900 -2.632 RESID 613 (T): H 7.866 7.866 8.894 -1.028 RESID 614 (I): N 121.654 121.654 118.866 2.788 RESID 614 (I): HA 4.029 4.029 4.006 0.023 RESID 614 (I): C 174.471 174.471 177.718 -3.247 RESID 614 (I): CA 60.173 60.173 63.804 -3.631 RESID 614 (I): CB 35.815 35.815 38.805 -2.990 RESID 614 (I): H 7.819 7.819 7.388 0.431 RESID 615 (M): N 119.713 119.713 118.614 1.099 RESID 615 (M): HA 4.478 4.478 4.654 -0.176 RESID 615 (M): C 174.075 174.075 177.673 -3.598 RESID 615 (M): CA 52.764 52.764 57.132 -4.368 RESID 615 (M): CB 29.337 29.337 31.900 -2.563 RESID 615 (M): H 8.188 8.188 8.441 -0.253 RESID 616 (T): N 114.770 114.770 113.927 0.843 RESID 616 (T): HA 4.099 4.099 4.156 -0.057 RESID 616 (T): C 172.535 172.535 175.904 -3.369 RESID 616 (T): CA 61.112 61.112 63.779 -2.667 RESID 616 (T): CB 66.617 66.617 69.180 -2.563 RESID 616 (T): H 7.722 7.722 8.268 -0.546 RESID 617 (G): N 111.384 111.384 106.875 4.509 RESID 617 (G): C 171.437 171.437 173.481 -2.044 RESID 617 (G): CA 42.442 42.442 45.118 -2.676 RESID 617 (G): H 8.431 8.431 7.882 0.549 RESID 618 (K): N 120.996 120.996 120.590 0.406 RESID 618 (K): HA 4.667 4.667 4.830 -0.163 RESID 618 (K): CA 50.828 50.828 52.950 -2.122 RESID 618 (K): CB 29.477 29.477 34.432 -4.955 RESID 618 (K): H 7.821 7.821 7.917 -0.096 RESID 619 (P): HA 4.469 4.469 4.561 -0.092 RESID 619 (P): C 174.453 174.453 178.233 -3.780 RESID 619 (P): CA 60.192 60.192 62.355 -2.163 RESID 619 (P): CB 29.580 29.580 32.900 -3.320 RESID 620 (K): N 123.464 123.464 121.474 1.990 RESID 620 (K): HA 4.046 4.046 3.914 0.132 RESID 620 (K): C 174.895 174.895 178.588 -3.693 RESID 620 (K): CA 56.289 56.289 60.310 -4.021 RESID 620 (K): CB 30.454 30.454 31.767 -1.313 RESID 620 (K): H 8.728 8.728 8.743 -0.015 RESID 621 (S): N 113.921 113.921 114.293 -0.372 RESID 621 (S): HA 4.336 4.336 4.363 -0.027 RESID 621 (S): C 173.149 173.149 176.113 -2.964 RESID 621 (S): CA 56.691 56.691 60.997 -4.306 RESID 621 (S): CB 60.689 60.689 62.576 -1.887 RESID 621 (S): H 8.531 8.531 8.265 0.266 RESID 622 (A): N 124.177 124.177 123.922 0.255 RESID 622 (A): HA 4.168 4.168 3.983 0.185 RESID 622 (A): C 176.804 176.804 178.867 -2.063 RESID 622 (A): CA 52.368 52.368 55.488 -3.120 RESID 622 (A): CB 15.854 15.854 18.167 -2.313 RESID 622 (A): H 7.835 7.835 8.300 -0.465 RESID 623 (R): N 118.263 118.263 118.576 -0.313 RESID 623 (R): HA 3.950 3.950 3.940 0.010 RESID 623 (R): C 175.683 175.683 178.315 -2.632 RESID 623 (R): CA 57.163 57.163 58.946 -1.783 RESID 623 (R): CB 27.451 27.451 29.400 -1.949 RESID 623 (R): H 8.148 8.148 8.253 -0.105 RESID 624 (E): N 117.953 117.953 120.746 -2.793 RESID 624 (E): HA 3.968 3.968 4.010 -0.042 RESID 624 (E): C 177.204 177.204 178.935 -1.731 RESID 624 (E): CA 56.857 56.857 59.519 -2.662 RESID 624 (E): CB 26.967 26.967 29.484 -2.517 RESID 624 (E): H 8.143 8.143 8.504 -0.361 RESID 625 (K): N 119.222 119.222 117.907 1.315 RESID 625 (K): HA 3.857 3.857 4.230 -0.373 RESID 625 (K): C 175.480 175.480 179.250 -3.770 RESID 625 (K): CA 57.487 57.487 58.614 -1.127 RESID 625 (K): CB 30.663 30.663 32.952 -2.289 RESID 625 (K): H 7.772 7.772 7.838 -0.066 RESID 626 (M): N 117.883 117.883 120.229 -2.346 RESID 626 (M): HA 3.807 3.807 4.057 -0.250 RESID 626 (M): C 175.278 175.278 178.347 -3.069 RESID 626 (M): CA 57.782 57.782 59.767 -1.985 RESID 626 (M): CB 30.657 30.657 32.802 -2.145 RESID 626 (M): H 8.367 8.367 8.695 -0.328 RESID 627 (M): N 116.185 116.185 117.246 -1.061 RESID 627 (M): HA 4.152 4.152 4.160 -0.008 RESID 627 (M): C 176.393 176.393 178.420 -2.027 RESID 627 (M): CA 55.359 55.359 57.901 -2.542 RESID 627 (M): CB 28.803 28.803 31.185 -2.382 RESID 627 (M): H 8.197 8.197 8.544 -0.347 RESID 628 (K): N 119.859 119.859 120.593 -0.734 RESID 628 (K): HA 4.200 4.200 4.284 -0.084 RESID 628 (K): C 175.885 175.885 179.425 -3.540 RESID 628 (K): CA 55.077 55.077 59.379 -4.302 RESID 628 (K): CB 28.531 28.531 32.301 -3.770 RESID 628 (K): H 7.700 7.700 7.471 0.229 RESID 629 (I): N 119.001 119.001 120.306 -1.305 RESID 629 (I): HA 3.548 3.548 3.643 -0.095 RESID 629 (I): C 174.891 174.891 177.952 -3.061 RESID 629 (I): CA 62.265 62.265 65.485 -3.220 RESID 629 (I): CB 33.849 33.849 37.985 -4.136 RESID 629 (I): H 7.970 7.970 8.163 -0.193 RESID 630 (I): N 120.737 120.737 117.828 2.909 RESID 630 (I): HA 3.467 3.467 3.624 -0.157 RESID 630 (I): C 173.875 173.875 177.700 -3.825 RESID 630 (I): CA 62.754 62.754 64.885 -2.131 RESID 630 (I): CB 34.277 34.277 36.894 -2.616 RESID 630 (I): H 8.213 8.213 8.257 -0.044 RESID 631 (E): N 119.546 119.546 121.179 -1.633 RESID 631 (E): HA 4.065 4.065 4.001 0.064 RESID 631 (E): C 177.300 177.300 179.459 -2.159 RESID 631 (E): CA 56.980 56.980 59.780 -2.800 RESID 631 (E): CB 26.993 26.993 29.502 -2.509 RESID 631 (E): H 7.742 7.742 8.161 -0.419 RESID 632 (I): N 121.547 121.547 121.811 -0.264 RESID 632 (I): HA 3.683 3.683 3.772 -0.089 RESID 632 (I): C 175.454 175.454 178.436 -2.982 RESID 632 (I): CA 62.656 62.656 65.581 -2.925 RESID 632 (I): CB 35.830 35.830 37.919 -2.089 RESID 632 (I): H 8.013 8.013 8.151 -0.138 RESID 633 (I): N 121.605 121.605 121.090 0.515 RESID 633 (I): HA 3.335 3.335 3.610 -0.275 RESID 633 (I): C 174.558 174.558 178.440 -3.882 RESID 633 (I): CA 63.919 63.919 65.472 -1.552 RESID 633 (I): CB 35.284 35.284 36.871 -1.587 RESID 633 (I): H 8.594 8.594 8.441 0.153 RESID 634 (D): N 118.706 118.706 119.417 -0.711 RESID 634 (D): HA 4.435 4.435 4.592 -0.157 RESID 634 (D): C 176.574 176.574 179.082 -2.508 RESID 634 (D): CA 54.571 54.571 57.385 -2.814 RESID 634 (D): CB 37.914 37.914 40.896 -2.982 RESID 634 (D): H 8.724 8.724 8.462 0.262 RESID 635 (S): N 114.064 114.064 115.877 -1.813 RESID 635 (S): HA 4.232 4.232 4.270 -0.038 RESID 635 (S): C 174.487 174.487 176.290 -1.803 RESID 635 (S): CA 58.540 58.540 61.469 -2.929 RESID 635 (S): CB 60.319 60.319 63.205 -2.886 RESID 635 (S): H 7.992 7.992 8.193 -0.201 RESID 636 (L): N 122.493 122.493 122.398 0.095 RESID 636 (L): HA 4.254 4.254 4.265 -0.011 RESID 636 (L): C 176.194 176.194 178.640 -2.446 RESID 636 (L): CA 54.095 54.095 57.322 -3.227 RESID 636 (L): CB 39.706 39.706 41.260 -1.554 RESID 636 (L): H 8.169 8.169 8.265 -0.096 RESID 637 (A): N 121.891 121.891 121.900 -0.009 RESID 637 (A): HA 4.089 4.089 4.342 -0.253 RESID 637 (A): C 175.131 175.131 180.487 -5.356 RESID 637 (A): CA 50.336 50.336 54.334 -3.998 RESID 637 (A): CB 15.488 15.488 18.220 -2.732 RESID 637 (A): H 8.482 8.482 8.225 0.257 RESID 638 (V): N 117.140 117.140 118.415 -1.275 RESID 638 (V): HA 3.935 3.935 3.920 0.015 RESID 638 (V): C 174.712 174.712 176.670 -1.958 RESID 638 (V): CA 62.001 62.001 64.402 -2.401 RESID 638 (V): CB 29.351 29.351 31.747 -2.396 RESID 638 (V): H 7.291 7.291 8.073 -0.782 RESID 639 (S): N 114.143 114.143 114.255 -0.112 RESID 639 (S): HA 4.481 4.481 4.678 -0.197 RESID 639 (S): C 172.122 172.122 173.091 -0.969 RESID 639 (S): CA 56.002 56.002 58.228 -2.226 RESID 639 (S): CB 60.921 60.921 63.989 -3.067 RESID 639 (S): H 7.918 7.918 8.117 -0.199 RESID 640 (S): N 115.370 115.370 115.155 0.215 RESID 640 (S): HA 4.711 4.711 4.597 0.114 RESID 640 (S): C 171.185 171.185 174.257 -3.072 RESID 640 (S): CA 55.009 55.009 57.482 -2.473 RESID 640 (S): CB 61.974 61.974 64.844 -2.870 RESID 640 (S): H 7.765 7.765 7.420 0.345 RESID 641 (E): N 119.994 119.994 121.595 -1.601 RESID 641 (E): HA 4.044 4.044 4.089 -0.045 RESID 641 (E): C 173.167 173.167 175.721 -2.554 RESID 641 (E): CA 56.651 56.651 59.157 -2.506 RESID 641 (E): CB 27.484 27.484 29.957 -2.473 RESID 641 (E): H 8.363 8.363 8.797 -0.434 RESID 642 (C): N 110.257 110.257 114.158 -3.901 RESID 642 (C): HA 4.459 4.459 4.547 -0.088 RESID 642 (C): C 168.058 168.058 173.206 -5.148 RESID 642 (C): CA 50.946 50.946 56.255 -5.309 RESID 642 (C): CB 41.361 41.361 31.995 9.366 RESID 642 (C): H 7.881 7.881 7.299 0.582 RESID 643 (A): N 123.922 123.922 123.962 -0.040 RESID 643 (A): HA 4.638 4.638 4.396 0.242 RESID 643 (A): C 172.517 172.517 176.678 -4.161 RESID 643 (A): CA 47.620 47.620 51.617 -3.997 RESID 643 (A): CB 19.444 19.444 19.231 0.213 RESID 643 (A): H 9.787 9.787 8.804 0.983 RESID 644 (K): N 128.479 128.479 126.538 1.941 RESID 644 (K): HA 4.511 4.511 4.502 0.009 RESID 644 (K): C 176.945 176.945 177.184 -0.239 RESID 644 (K): CA 54.338 54.338 56.297 -1.959 RESID 644 (K): CB 29.942 29.942 31.956 -2.014 RESID 644 (K): H 9.809 9.809 8.697 1.112 RESID 645 (V): N 124.257 124.257 127.247 -2.990 RESID 645 (V): HA 3.648 3.648 3.626 0.022 RESID 645 (V): C 173.996 173.996 177.073 -3.077 RESID 645 (V): CA 64.862 64.862 65.220 -0.358 RESID 645 (V): CB 29.201 29.201 31.592 -2.391 RESID 645 (V): H 8.458 8.458 9.231 -0.773 RESID 646 (K): N 117.598 117.598 119.442 -1.844 RESID 646 (K): HA 4.007 4.007 3.871 0.136 RESID 646 (K): C 176.047 176.047 178.619 -2.572 RESID 646 (K): CA 57.245 57.245 60.511 -3.266 RESID 646 (K): CB 29.398 29.398 31.840 -2.442 RESID 646 (K): H 8.706 8.706 8.451 0.255 RESID 647 (D): N 119.229 119.229 119.302 -0.073 RESID 647 (D): HA 4.618 4.618 4.417 0.201 RESID 647 (D): C 175.211 175.211 178.459 -3.248 RESID 647 (D): CA 54.323 54.323 57.365 -3.042 RESID 647 (D): CB 38.738 38.738 40.977 -2.239 RESID 647 (D): H 7.012 7.012 7.940 -0.928 RESID 648 (I): N 121.939 121.939 120.228 1.711 RESID 648 (I): HA 3.381 3.381 3.563 -0.182 RESID 648 (I): C 175.243 175.243 177.989 -2.746 RESID 648 (I): CA 63.041 63.041 65.410 -2.369 RESID 648 (I): CB 35.962 35.962 37.686 -1.724 RESID 648 (I): H 8.152 8.152 7.347 0.805 RESID 649 (L): N 117.310 117.310 120.679 -3.369 RESID 649 (L): HA 3.873 3.873 3.808 0.065 RESID 649 (L): C 176.439 176.439 178.805 -2.366 RESID 649 (L): CA 55.885 55.885 58.693 -2.808 RESID 649 (L): CB 39.306 39.306 41.470 -2.164 RESID 649 (L): H 8.638 8.638 8.579 0.059 RESID 650 (K): N 118.810 118.810 118.430 0.380 RESID 650 (K): HA 4.046 4.046 3.998 0.048 RESID 650 (K): C 176.801 176.801 179.024 -2.223 RESID 650 (K): CA 57.051 57.051 58.886 -1.835 RESID 650 (K): CB 30.064 30.064 31.400 -1.336 RESID 650 (K): H 7.296 7.296 8.059 -0.763 RESID 651 (E): N 117.713 117.713 120.297 -2.584 RESID 651 (E): HA 4.108 4.108 4.017 0.091 RESID 651 (E): C 176.903 176.903 178.992 -2.089 RESID 651 (E): CA 55.810 55.810 59.037 -3.227 RESID 651 (E): CB 27.448 27.448 29.136 -1.688 RESID 651 (E): H 8.036 8.036 8.435 -0.399 RESID 652 (A): N 121.206 121.206 121.765 -0.559 RESID 652 (A): HA 3.998 3.998 4.042 -0.044 RESID 652 (A): C 176.766 176.766 180.037 -3.271 RESID 652 (A): CA 51.734 51.734 55.137 -3.403 RESID 652 (A): CB 15.316 15.316 18.175 -2.860 RESID 652 (A): H 8.973 8.973 8.501 0.472 RESID 653 (Q): N 117.768 117.768 118.288 -0.520 RESID 653 (Q): HA 4.477 4.477 4.307 0.170 RESID 653 (Q): C 177.388 177.388 178.940 -1.552 RESID 653 (Q): CA 56.060 56.060 58.477 -2.417 RESID 653 (Q): CB 26.769 26.769 28.831 -2.062 RESID 653 (Q): H 8.059 8.059 8.408 -0.349 RESID 654 (Q): N 117.979 117.979 118.150 -0.171 RESID 654 (Q): HA 4.177 4.177 4.100 0.077 RESID 654 (Q): C 174.834 174.834 178.494 -3.660 RESID 654 (Q): CA 55.418 55.418 58.045 -2.627 RESID 654 (Q): CB 25.977 25.977 28.583 -2.606 RESID 654 (Q): H 7.495 7.495 8.107 -0.612 RESID 655 (V): N 110.080 110.080 116.582 -6.502 RESID 655 (V): HA 4.527 4.527 3.879 0.648 RESID 655 (V): C 173.369 173.369 176.856 -3.487 RESID 655 (V): CA 58.067 58.067 64.305 -6.238 RESID 655 (V): CB 28.184 28.184 32.124 -3.941 RESID 655 (V): H 7.197 7.197 8.216 -1.019 RESID 656 (G): N 107.089 107.089 106.317 0.772 RESID 656 (G): C 171.639 171.639 174.282 -2.643 RESID 656 (G): CA 43.311 43.311 44.750 -1.439 RESID 656 (G): H 7.541 7.541 7.809 -0.268 RESID 657 (I): N 121.266 121.266 121.370 -0.104 RESID 657 (I): HA 4.134 4.134 4.243 -0.109 RESID 657 (I): C 171.885 171.885 175.408 -3.523 RESID 657 (I): CA 58.230 58.230 60.836 -2.606 RESID 657 (I): CB 35.191 35.191 39.433 -4.242 RESID 657 (I): H 7.633 7.633 8.269 -0.636 RESID 658 (E): N 127.252 127.252 126.386 0.866 RESID 658 (E): HA 4.203 4.203 4.234 -0.031 RESID 658 (E): C 175.316 175.316 176.720 -1.404 RESID 658 (E): CA 54.360 54.360 56.012 -1.652 RESID 658 (E): CB 27.610 27.610 30.859 -3.249 RESID 658 (E): H 8.690 8.690 8.416 0.274 RESID 659 (K): N 124.533 124.533 126.692 -2.159 RESID 659 (K): HA 3.788 3.788 3.960 -0.172 RESID 659 (K): C 175.170 175.170 178.166 -2.996 RESID 659 (K): CA 58.171 58.171 59.545 -1.374 RESID 659 (K): CB 30.117 30.117 31.842 -1.725 RESID 659 (K): H 8.706 8.706 8.687 0.019 RESID 660 (S): N 113.137 113.137 113.885 -0.748 RESID 660 (S): HA 4.273 4.273 4.418 -0.145 RESID 660 (S): C 173.939 173.939 176.455 -2.516 RESID 660 (S): CA 58.350 58.350 61.152 -2.802 RESID 660 (S): CB 59.504 59.504 62.357 -2.853 RESID 660 (S): H 8.777 8.777 8.386 0.391 RESID 661 (N): N 119.986 119.986 121.280 -1.294 RESID 661 (N): HA 4.706 4.706 4.545 0.161 RESID 661 (N): C 174.516 174.516 177.488 -2.972 RESID 661 (N): CA 52.048 52.048 56.231 -4.183 RESID 661 (N): CB 36.743 36.743 38.573 -1.830 RESID 661 (N): H 7.486 7.486 7.928 -0.442 RESID 662 (I): N 120.639 120.639 120.836 -0.197 RESID 662 (I): HA 3.446 3.446 3.707 -0.261 RESID 662 (I): C 174.252 174.252 177.365 -3.113 RESID 662 (I): CA 62.606 62.606 65.106 -2.500 RESID 662 (I): CB 34.423 34.423 37.986 -3.563 RESID 662 (I): H 7.999 7.999 8.084 -0.085 RESID 663 (E): N 117.706 117.706 120.669 -2.963 RESID 663 (E): HA 3.790 3.790 3.834 -0.044 RESID 663 (E): C 176.509 176.509 178.929 -2.420 RESID 663 (E): CA 57.708 57.708 60.440 -2.732 RESID 663 (E): CB 26.755 26.755 29.387 -2.632 RESID 663 (E): H 8.190 8.190 8.267 -0.077 RESID 664 (K): N 119.586 119.586 119.867 -0.281 RESID 664 (K): HA 4.053 4.053 4.137 -0.084 RESID 664 (K): C 175.941 175.941 178.816 -2.875 RESID 664 (K): CA 56.581 56.581 58.869 -2.288 RESID 664 (K): CB 29.823 29.823 31.783 -1.960 RESID 664 (K): H 7.590 7.590 8.068 -0.478 RESID 665 (L): N 119.756 119.756 121.316 -1.560 RESID 665 (L): HA 4.080 4.080 3.987 0.093 RESID 665 (L): C 176.700 176.700 178.999 -2.299 RESID 665 (L): CA 55.385 55.385 57.984 -2.599 RESID 665 (L): CB 39.192 39.192 41.816 -2.624 RESID 665 (L): H 8.075 8.075 8.116 -0.041 RESID 666 (L): N 118.788 118.788 119.006 -0.218 RESID 666 (L): HA 3.764 3.764 3.729 0.035 RESID 666 (L): C 176.484 176.484 179.162 -2.678 RESID 666 (L): CA 55.658 55.658 58.288 -2.630 RESID 666 (L): CB 38.611 38.611 41.038 -2.426 RESID 666 (L): H 8.550 8.550 8.594 -0.044 RESID 667 (T): N 115.244 115.244 115.863 -0.619 RESID 667 (T): HA 3.839 3.839 3.999 -0.160 RESID 667 (T): C 173.740 173.740 176.511 -2.771 RESID 667 (T): CA 64.378 64.378 67.543 -3.165 RESID 667 (T): CB 65.748 65.748 68.194 -2.446 RESID 667 (T): H 7.662 7.662 7.978 -0.316 RESID 668 (D): N 122.862 122.862 122.750 0.112 RESID 668 (D): HA 4.383 4.383 4.391 -0.008 RESID 668 (D): C 177.192 177.192 178.698 -1.506 RESID 668 (D): CA 55.131 55.131 57.269 -2.138 RESID 668 (D): CB 37.886 37.886 40.733 -2.847 RESID 668 (D): H 8.291 8.291 8.560 -0.269 RESID 669 (M): N 119.640 119.640 117.872 1.768 RESID 669 (M): HA 3.917 3.917 4.237 -0.320 RESID 669 (M): C 175.414 175.414 178.266 -2.852 RESID 669 (M): CA 57.234 57.234 59.227 -1.993 RESID 669 (M): CB 32.088 32.088 32.603 -0.515 RESID 669 (M): H 8.809 8.809 8.359 0.450 RESID 670 (R): N 122.614 122.614 119.907 2.707 RESID 670 (R): HA 4.517 4.517 4.496 0.021 RESID 670 (R): C 177.928 177.928 178.825 -0.897 RESID 670 (R): CA 56.222 56.222 58.736 -2.514 RESID 670 (R): CB 27.304 27.304 30.022 -2.718 RESID 670 (R): H 8.450 8.450 8.486 -0.036 RESID 671 (K): N 121.976 121.976 119.750 2.226 RESID 671 (K): HA 4.113 4.113 4.253 -0.140 RESID 671 (K): C 176.143 176.143 177.995 -1.852 RESID 671 (K): CA 57.086 57.086 58.465 -1.379 RESID 671 (K): CB 29.504 29.504 32.335 -2.831 RESID 671 (K): H 8.609 8.609 8.439 0.170 RESID 672 (S): N 111.655 111.655 113.354 -1.699 RESID 672 (S): HA 4.469 4.469 4.622 -0.153 RESID 672 (S): C 171.692 171.692 174.965 -3.273 RESID 672 (S): CA 56.790 56.790 58.659 -1.869 RESID 672 (S): CB 61.343 61.343 64.750 -3.407 RESID 672 (S): H 7.884 7.884 8.097 -0.213 RESID 673 (G): N 108.029 108.029 108.715 -0.686 RESID 673 (G): C 171.492 171.492 174.636 -3.144 RESID 673 (G): CA 43.275 43.275 45.305 -2.030 RESID 673 (G): H 7.774 7.774 8.048 -0.274 RESID 674 (I): N 116.193 116.193 120.009 -3.816 RESID 674 (I): HA 4.101 4.101 4.259 -0.158 RESID 674 (I): C 173.980 173.980 175.831 -1.851 RESID 674 (I): CA 60.242 60.242 63.287 -3.045 RESID 674 (I): CB 36.804 36.804 39.318 -2.514 RESID 674 (I): H 8.026 8.026 8.454 -0.428 RESID 675 (I): N 108.928 108.928 114.046 -5.118 RESID 675 (I): HA 5.358 5.358 5.158 0.200 RESID 675 (I): C 170.797 170.797 174.357 -3.560 RESID 675 (I): CA 56.024 56.024 58.652 -2.628 RESID 675 (I): CB 39.486 39.486 42.182 -2.696 RESID 675 (I): H 7.120 7.120 7.506 -0.386 RESID 676 (Y): N 118.062 118.062 115.407 2.655 RESID 676 (Y): HA 4.995 4.995 4.975 0.020 RESID 676 (Y): C 170.020 170.020 173.265 -3.245 RESID 676 (Y): CA 52.893 52.893 56.047 -3.154 RESID 676 (Y): CB 38.516 38.516 40.820 -2.304 RESID 676 (Y): H 9.380 9.380 8.825 0.555 RESID 677 (E): N 123.578 123.578 123.481 0.097 RESID 677 (E): HA 3.826 3.826 3.758 0.068 RESID 677 (E): C 172.146 172.146 175.779 -3.633 RESID 677 (E): CA 52.476 52.476 55.445 -2.969 RESID 677 (E): CB 26.612 26.612 28.587 -1.975 RESID 677 (E): H 8.951 8.951 8.758 0.193 RESID 678 (A): N 133.220 133.220 129.816 3.404 RESID 678 (A): HA 4.041 4.041 4.427 -0.386 RESID 678 (A): C 175.219 175.219 177.245 -2.026 RESID 678 (A): CA 51.601 51.601 53.791 -2.190 RESID 678 (A): CB 16.599 16.599 19.668 -3.069 RESID 678 (A): H 7.912 7.912 8.623 -0.711 RESID 679 (K): N 115.687 115.687 115.807 -0.120 RESID 679 (K): HA 4.435 4.435 4.733 -0.298 RESID 679 (K): CA 51.016 51.016 52.424 -1.408 RESID 679 (K): CB 30.995 30.995 33.702 -2.707 RESID 679 (K): H 8.215 8.215 7.375 0.840 RESID 680 (P): HA 4.019 4.019 4.394 -0.375 RESID 680 (P): C 174.504 174.504 177.895 -3.391 RESID 680 (P): CA 62.518 62.518 63.907 -1.389 RESID 680 (P): CB 28.315 28.315 31.652 -3.337 RESID 681 (E): N 118.851 118.851 118.247 0.604 RESID 681 (E): HA 3.438 3.438 3.967 -0.529 RESID 681 (E): C 172.890 172.890 175.425 -2.535 RESID 681 (E): CA 54.481 54.481 58.571 -4.090 RESID 681 (E): CB 24.789 24.789 28.768 -3.979 RESID 681 (E): H 10.003 10.003 9.856 0.147 RESID 682 (C): N 120.934 120.934 118.872 2.062 RESID 682 (C): HA 5.027 5.027 5.137 -0.110 RESID 682 (C): C 171.905 171.905 173.595 -1.690 RESID 682 (C): CA 54.244 54.244 58.336 -4.092 RESID 682 (C): CB 45.295 45.295 27.784 17.512 RESID 682 (C): H 7.860 7.860 8.165 -0.305 RESID 683 (Y): N 126.183 126.183 124.197 1.986 RESID 683 (Y): HA 5.224 5.224 5.241 -0.017 RESID 683 (Y): C 173.008 173.008 175.085 -2.077 RESID 683 (Y): CA 56.568 56.568 57.205 -0.637 RESID 683 (Y): CB 40.952 40.952 40.733 0.220 RESID 683 (Y): H 9.297 9.297 9.333 -0.036 RESID 684 (K): N 118.604 118.604 121.096 -2.492 RESID 684 (K): HA 4.437 4.437 4.696 -0.259 RESID 684 (K): C 171.628 171.628 174.796 -3.168 RESID 684 (K): CA 52.303 52.303 53.387 -1.084 RESID 684 (K): CB 34.677 34.677 36.664 -1.987 RESID 684 (K): H 8.630 8.630 8.773 -0.143 RESID 685 (K): N 122.869 122.869 126.321 -3.452 RESID 685 (K): HA 4.644 4.644 4.369 0.275 RESID 685 (K): C 173.337 173.337 176.007 -2.670 RESID 685 (K): CA 54.253 54.253 57.029 -2.776 RESID 685 (K): CB 30.927 30.927 32.528 -1.601 RESID 685 (K): H 8.969 8.969 8.684 0.285 N HA C CA CB H RESID 602 (H): ----- -0.000 -3.543 -1.473 -1.958 ----- RESID 603 (M): 2.480 0.004 -2.876 -3.553 -2.794 -0.379 RESID 604 (G): 3.860 ----- -1.057 -1.742 ----- 0.785 RESID 605 (E): 1.667 -0.446 -2.503 -1.339 -4.393 -0.304 RESID 606 (S): -0.784 0.068 -2.596 -2.984 -2.505 -0.171 RESID 607 (G): 0.616 ----- -2.804 -2.126 ----- -0.025 RESID 608 (K): 1.483 -0.174 -2.522 -2.389 -2.915 -0.330 RESID 609 (I): 0.650 -0.118 -2.590 -1.365 -2.067 0.324 RESID 610 (D): 1.032 -0.106 -1.664 -2.220 -3.884 0.280 RESID 611 (I): 4.227 -0.220 -3.676 -3.176 -2.913 0.160 RESID 612 (D): 0.024 0.029 -3.413 -4.537 -2.426 -0.073 RESID 613 (T): -0.269 0.106 -2.135 -4.032 -2.632 -1.028 RESID 614 (I): 2.788 0.023 -3.247 -3.631 -2.990 0.431 RESID 615 (M): 1.099 -0.176 -3.598 -4.368 -2.563 -0.253 RESID 616 (T): 0.843 -0.057 -3.369 -2.667 -2.563 -0.546 RESID 617 (G): 4.509 ----- -2.044 -2.676 ----- 0.549 RESID 618 (K): 0.406 -0.163 ----- -2.122 -4.955 -0.096 RESID 619 (P): ----- -0.092 -3.780 -2.163 -3.320 ----- RESID 620 (K): 1.990 0.132 -3.693 -4.021 -1.313 -0.015 RESID 621 (S): -0.372 -0.027 -2.964 -4.306 -1.887 0.266 RESID 622 (A): 0.255 0.185 -2.063 -3.120 -2.313 -0.465 RESID 623 (R): -0.313 0.010 -2.632 -1.783 -1.949 -0.105 RESID 624 (E): -2.793 -0.042 -1.731 -2.662 -2.517 -0.361 RESID 625 (K): 1.315 -0.373 -3.770 -1.127 -2.289 -0.066 RESID 626 (M): -2.346 -0.250 -3.069 -1.985 -2.145 -0.328 RESID 627 (M): -1.061 -0.008 -2.027 -2.542 -2.382 -0.347 RESID 628 (K): -0.734 -0.084 -3.540 -4.302 -3.770 0.229 RESID 629 (I): -1.305 -0.095 -3.061 -3.220 -4.136 -0.193 RESID 630 (I): 2.909 -0.157 -3.825 -2.131 -2.616 -0.044 RESID 631 (E): -1.633 0.064 -2.159 -2.800 -2.509 -0.419 RESID 632 (I): -0.264 -0.089 -2.982 -2.925 -2.089 -0.138 RESID 633 (I): 0.515 -0.275 -3.882 -1.552 -1.587 0.153 RESID 634 (D): -0.711 -0.157 -2.508 -2.814 -2.982 0.262 RESID 635 (S): -1.813 -0.038 -1.803 -2.929 -2.886 -0.201 RESID 636 (L): 0.095 -0.011 -2.446 -3.227 -1.554 -0.096 RESID 637 (A): -0.009 -0.253 -5.356 -3.998 -2.732 0.257 RESID 638 (V): -1.275 0.015 -1.958 -2.401 -2.396 -0.782 RESID 639 (S): -0.112 -0.197 -0.969 -2.226 -3.067 -0.199 RESID 640 (S): 0.215 0.114 -3.072 -2.473 -2.870 0.345 RESID 641 (E): -1.601 -0.045 -2.554 -2.506 -2.473 -0.434 RESID 642 (C): -3.901 -0.088 -5.148 -5.309 9.366 0.582 RESID 643 (A): -0.040 0.242 -4.161 -3.997 0.213 0.983 RESID 644 (K): 1.941 0.009 -0.239 -1.959 -2.014 1.112 RESID 645 (V): -2.990 0.022 -3.077 -0.358 -2.391 -0.773 RESID 646 (K): -1.844 0.136 -2.572 -3.266 -2.442 0.255 RESID 647 (D): -0.073 0.201 -3.248 -3.042 -2.239 -0.928 RESID 648 (I): 1.711 -0.182 -2.746 -2.369 -1.724 0.805 RESID 649 (L): -3.369 0.065 -2.366 -2.808 -2.164 0.059 RESID 650 (K): 0.380 0.048 -2.223 -1.835 -1.336 -0.763 RESID 651 (E): -2.584 0.091 -2.089 -3.227 -1.688 -0.399 RESID 652 (A): -0.559 -0.044 -3.271 -3.403 -2.860 0.472 RESID 653 (Q): -0.520 0.170 -1.552 -2.417 -2.062 -0.349 RESID 654 (Q): -0.171 0.077 -3.660 -2.627 -2.606 -0.612 RESID 655 (V): -6.502 0.648 -3.487 -6.238 -3.941 -1.019 RESID 656 (G): 0.772 ----- -2.643 -1.439 ----- -0.268 RESID 657 (I): -0.104 -0.109 -3.523 -2.606 -4.242 -0.636 RESID 658 (E): 0.866 -0.031 -1.404 -1.652 -3.249 0.274 RESID 659 (K): -2.159 -0.172 -2.996 -1.374 -1.725 0.019 RESID 660 (S): -0.748 -0.145 -2.516 -2.802 -2.853 0.391 RESID 661 (N): -1.294 0.161 -2.972 -4.183 -1.830 -0.442 RESID 662 (I): -0.197 -0.261 -3.113 -2.500 -3.563 -0.085 RESID 663 (E): -2.963 -0.044 -2.420 -2.732 -2.632 -0.077 RESID 664 (K): -0.281 -0.084 -2.875 -2.288 -1.960 -0.478 RESID 665 (L): -1.560 0.093 -2.299 -2.599 -2.624 -0.041 RESID 666 (L): -0.218 0.035 -2.678 -2.630 -2.426 -0.044 RESID 667 (T): -0.619 -0.160 -2.771 -3.165 -2.446 -0.316 RESID 668 (D): 0.112 -0.008 -1.506 -2.138 -2.847 -0.269 RESID 669 (M): 1.768 -0.320 -2.852 -1.993 -0.515 0.450 RESID 670 (R): 2.707 0.021 -0.897 -2.514 -2.718 -0.036 RESID 671 (K): 2.226 -0.140 -1.852 -1.379 -2.831 0.170 RESID 672 (S): -1.699 -0.153 -3.273 -1.869 -3.407 -0.213 RESID 673 (G): -0.686 ----- -3.144 -2.030 ----- -0.274 RESID 674 (I): -3.816 -0.158 -1.851 -3.045 -2.514 -0.428 RESID 675 (I): -5.118 0.200 -3.560 -2.628 -2.696 -0.386 RESID 676 (Y): 2.655 0.020 -3.245 -3.154 -2.304 0.555 RESID 677 (E): 0.097 0.068 -3.633 -2.969 -1.975 0.193 RESID 678 (A): 3.404 -0.386 -2.026 -2.190 -3.069 -0.711 RESID 679 (K): -0.120 -0.298 ----- -1.408 -2.707 0.840 RESID 680 (P): ----- -0.375 -3.391 -1.389 -3.337 ----- RESID 681 (E): 0.604 -0.529 -2.535 -4.090 -3.979 0.147 RESID 682 (C): 2.062 -0.110 -1.690 -4.092 17.512 -0.305 RESID 683 (Y): 1.986 -0.017 -2.077 -0.637 0.220 -0.036 RESID 684 (K): -2.492 -0.259 -3.168 -1.084 -1.987 -0.143 RESID 685 (K): -3.452 0.275 -2.670 -2.776 -1.601 0.285 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 81 Average Difference: 0.138 +/- 2.054 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 90 Average Difference: 0.028 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 2.877 ppm Count: 82 Average Difference: 2.743 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 2.870 ppm Count: 85 Average Difference: 2.681 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 3.438 ppm Count: 80 Average Difference: 2.110 +/- 2.732 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 81 Average Difference: 0.072 +/- 0.445 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.338 0.137 RESID 601 (S): CA 55.508 55.508 59.914 -4.406 RESID 601 (S): CB 61.220 61.220 62.894 -1.673 RESID 602 (H): HA 4.616 4.616 4.743 -0.127 RESID 602 (H): C 172.320 172.320 173.947 -1.627 RESID 602 (H): CA 53.854 53.854 55.028 -1.174 RESID 602 (H): CB 28.083 28.083 31.701 -3.618 RESID 603 (M): N 121.862 121.862 121.459 0.403 RESID 603 (M): HA 4.425 4.425 4.990 -0.565 RESID 603 (M): C 173.948 173.948 175.240 -1.292 RESID 603 (M): CA 53.108 53.108 55.058 -1.950 RESID 603 (M): CB 30.049 30.049 35.253 -5.204 RESID 603 (M): H 8.394 8.394 8.448 -0.054 RESID 604 (G): N 110.382 110.382 110.858 -0.476 RESID 604 (G): C 171.590 171.590 173.495 -1.905 RESID 604 (G): CA 42.617 42.617 44.901 -2.284 RESID 604 (G): H 8.411 8.411 8.776 -0.365 RESID 605 (E): N 120.709 120.709 120.769 -0.060 RESID 605 (E): HA 4.307 4.307 4.284 0.023 RESID 605 (E): C 174.220 174.220 175.431 -1.211 RESID 605 (E): CA 53.966 53.966 57.141 -3.175 RESID 605 (E): CB 27.611 27.611 29.388 -1.777 RESID 605 (E): H 8.282 8.282 8.449 -0.167 RESID 606 (S): N 116.679 116.679 119.190 -2.511 RESID 606 (S): HA 4.405 4.405 4.716 -0.311 RESID 606 (S): C 172.455 172.455 174.132 -1.677 RESID 606 (S): CA 56.028 56.028 57.784 -1.756 RESID 606 (S): CB 61.039 61.039 65.695 -4.656 RESID 606 (S): H 8.420 8.420 8.470 -0.050 RESID 607 (G): N 110.716 110.716 110.740 -0.024 RESID 607 (G): C 171.173 171.173 173.152 -1.979 RESID 607 (G): CA 42.641 42.641 44.802 -2.161 RESID 607 (G): H 8.386 8.386 8.161 0.225 RESID 608 (K): N 120.785 120.785 119.453 1.332 RESID 608 (K): HA 4.339 4.339 4.678 -0.339 RESID 608 (K): C 173.673 173.673 175.925 -2.252 RESID 608 (K): CA 53.365 53.365 55.686 -2.321 RESID 608 (K): CB 30.531 30.531 33.134 -2.603 RESID 608 (K): H 8.008 8.008 8.191 -0.183 RESID 609 (I): N 122.404 122.404 122.451 -0.047 RESID 609 (I): HA 4.149 4.149 4.440 -0.291 RESID 609 (I): C 172.675 172.675 175.079 -2.404 RESID 609 (I): CA 58.003 58.003 59.596 -1.593 RESID 609 (I): CB 36.204 36.204 39.031 -2.826 RESID 609 (I): H 8.186 8.186 7.681 0.505 RESID 610 (D): N 125.357 125.357 127.286 -1.929 RESID 610 (D): HA 4.703 4.703 4.931 -0.228 RESID 610 (D): C 173.668 173.668 175.566 -1.898 RESID 610 (D): CA 50.702 50.702 53.262 -2.560 RESID 610 (D): CB 38.690 38.690 43.413 -4.723 RESID 610 (D): H 8.369 8.369 7.973 0.396 RESID 611 (I): N 122.494 122.494 120.808 1.686 RESID 611 (I): HA 3.909 3.909 3.997 -0.088 RESID 611 (I): C 173.618 173.618 176.890 -3.272 RESID 611 (I): CA 60.040 60.040 63.207 -3.167 RESID 611 (I): CB 35.798 35.798 38.232 -2.434 RESID 611 (I): H 8.284 8.284 8.142 0.142 RESID 612 (D): N 121.440 121.440 119.677 1.763 RESID 612 (D): HA 4.434 4.434 4.409 0.025 RESID 612 (D): C 175.129 175.129 178.291 -3.162 RESID 612 (D): CA 53.766 53.766 57.767 -4.001 RESID 612 (D): CB 38.138 38.138 39.279 -1.141 RESID 612 (D): H 8.279 8.279 8.467 -0.188 RESID 613 (T): N 114.422 114.422 113.735 0.687 RESID 613 (T): HA 4.106 4.106 4.109 -0.003 RESID 613 (T): C 173.338 173.338 175.829 -2.491 RESID 613 (T): CA 61.545 61.545 65.269 -3.724 RESID 613 (T): CB 66.267 66.267 68.598 -2.331 RESID 613 (T): H 7.866 7.866 8.325 -0.459 RESID 614 (I): N 121.654 121.654 121.275 0.379 RESID 614 (I): HA 4.029 4.029 4.008 0.021 RESID 614 (I): C 174.471 174.471 176.913 -2.442 RESID 614 (I): CA 60.173 60.173 64.763 -4.590 RESID 614 (I): CB 35.815 35.815 38.303 -2.488 RESID 614 (I): H 7.819 7.819 7.399 0.420 RESID 615 (M): N 119.713 119.713 119.116 0.597 RESID 615 (M): HA 4.478 4.478 4.475 0.003 RESID 615 (M): C 174.075 174.075 178.222 -4.147 RESID 615 (M): CA 52.764 52.764 56.944 -4.180 RESID 615 (M): CB 29.337 29.337 31.489 -2.152 RESID 615 (M): H 8.188 8.188 8.551 -0.363 RESID 616 (T): N 114.770 114.770 116.376 -1.606 RESID 616 (T): HA 4.099 4.099 4.070 0.029 RESID 616 (T): C 172.535 172.535 176.249 -3.714 RESID 616 (T): CA 61.112 61.112 66.528 -5.415 RESID 616 (T): CB 66.617 66.617 68.944 -2.327 RESID 616 (T): H 7.722 7.722 8.557 -0.835 RESID 617 (G): N 111.384 111.384 105.743 5.641 RESID 617 (G): C 171.437 171.437 173.942 -2.505 RESID 617 (G): CA 42.442 42.442 45.124 -2.682 RESID 617 (G): H 8.431 8.431 7.755 0.676 RESID 618 (K): N 120.996 120.996 122.840 -1.844 RESID 618 (K): HA 4.667 4.667 4.810 -0.143 RESID 618 (K): CA 50.828 50.828 53.101 -2.273 RESID 618 (K): CB 29.477 29.477 32.188 -2.711 RESID 618 (K): H 7.821 7.821 8.266 -0.445 RESID 619 (P): HA 4.469 4.469 4.560 -0.091 RESID 619 (P): C 174.453 174.453 177.693 -3.240 RESID 619 (P): CA 60.192 60.192 62.780 -2.588 RESID 619 (P): CB 29.580 29.580 32.788 -3.208 RESID 620 (K): N 123.464 123.464 123.923 -0.459 RESID 620 (K): HA 4.046 4.046 3.962 0.084 RESID 620 (K): C 174.895 174.895 178.747 -3.852 RESID 620 (K): CA 56.289 56.289 59.753 -3.464 RESID 620 (K): CB 30.454 30.454 31.671 -1.217 RESID 620 (K): H 8.728 8.728 8.753 -0.025 RESID 621 (S): N 113.921 113.921 115.381 -1.460 RESID 621 (S): HA 4.336 4.336 4.030 0.305 RESID 621 (S): C 173.149 173.149 176.297 -3.148 RESID 621 (S): CA 56.691 56.691 61.169 -4.478 RESID 621 (S): CB 60.689 60.689 62.635 -1.946 RESID 621 (S): H 8.531 8.531 8.519 0.012 RESID 622 (A): N 124.177 124.177 123.273 0.904 RESID 622 (A): HA 4.168 4.168 4.036 0.132 RESID 622 (A): C 176.804 176.804 179.010 -2.206 RESID 622 (A): CA 52.368 52.368 55.117 -2.749 RESID 622 (A): CB 15.854 15.854 18.178 -2.324 RESID 622 (A): H 7.835 7.835 7.962 -0.127 RESID 623 (R): N 118.263 118.263 118.657 -0.394 RESID 623 (R): HA 3.950 3.950 4.031 -0.081 RESID 623 (R): C 175.683 175.683 178.686 -3.003 RESID 623 (R): CA 57.163 57.163 59.112 -1.949 RESID 623 (R): CB 27.451 27.451 29.359 -1.908 RESID 623 (R): H 8.148 8.148 7.910 0.238 RESID 624 (E): N 117.953 117.953 120.437 -2.484 RESID 624 (E): HA 3.968 3.968 4.152 -0.184 RESID 624 (E): C 177.204 177.204 178.470 -1.266 RESID 624 (E): CA 56.857 56.857 58.724 -1.867 RESID 624 (E): CB 26.967 26.967 29.136 -2.169 RESID 624 (E): H 8.143 8.143 8.487 -0.344 RESID 625 (K): N 119.222 119.222 118.085 1.137 RESID 625 (K): HA 3.857 3.857 4.336 -0.479 RESID 625 (K): C 175.480 175.480 178.689 -3.209 RESID 625 (K): CA 57.487 57.487 58.422 -0.935 RESID 625 (K): CB 30.663 30.663 33.304 -2.641 RESID 625 (K): H 7.772 7.772 7.747 0.025 RESID 626 (M): N 117.883 117.883 120.083 -2.200 RESID 626 (M): HA 3.807 3.807 4.057 -0.250 RESID 626 (M): C 175.278 175.278 178.058 -2.780 RESID 626 (M): CA 57.782 57.782 59.865 -2.083 RESID 626 (M): CB 30.657 30.657 32.842 -2.185 RESID 626 (M): H 8.367 8.367 8.696 -0.329 RESID 627 (M): N 116.185 116.185 116.262 -0.077 RESID 627 (M): HA 4.152 4.152 4.297 -0.145 RESID 627 (M): C 176.393 176.393 178.391 -1.998 RESID 627 (M): CA 55.359 55.359 56.707 -1.348 RESID 627 (M): CB 28.803 28.803 31.219 -2.416 RESID 627 (M): H 8.197 8.197 8.624 -0.427 RESID 628 (K): N 119.859 119.859 121.899 -2.040 RESID 628 (K): HA 4.200 4.200 4.068 0.132 RESID 628 (K): C 175.885 175.885 178.746 -2.861 RESID 628 (K): CA 55.077 55.077 59.625 -4.548 RESID 628 (K): CB 28.531 28.531 32.636 -4.105 RESID 628 (K): H 7.700 7.700 7.257 0.443 RESID 629 (I): N 119.001 119.001 119.930 -0.929 RESID 629 (I): HA 3.548 3.548 3.574 -0.026 RESID 629 (I): C 174.891 174.891 178.060 -3.169 RESID 629 (I): CA 62.265 62.265 65.900 -3.635 RESID 629 (I): CB 33.849 33.849 37.910 -4.061 RESID 629 (I): H 7.970 7.970 8.059 -0.089 RESID 630 (I): N 120.737 120.737 116.634 4.103 RESID 630 (I): HA 3.467 3.467 3.557 -0.090 RESID 630 (I): C 173.875 173.875 177.736 -3.861 RESID 630 (I): CA 62.754 62.754 65.803 -3.050 RESID 630 (I): CB 34.277 34.277 37.053 -2.776 RESID 630 (I): H 8.213 8.213 8.220 -0.007 RESID 631 (E): N 119.546 119.546 121.496 -1.950 RESID 631 (E): HA 4.065 4.065 4.221 -0.156 RESID 631 (E): C 177.300 177.300 179.208 -1.908 RESID 631 (E): CA 56.980 56.980 59.453 -2.473 RESID 631 (E): CB 26.993 26.993 29.430 -2.437 RESID 631 (E): H 7.742 7.742 7.371 0.371 RESID 632 (I): N 121.547 121.547 119.405 2.142 RESID 632 (I): HA 3.683 3.683 3.672 0.011 RESID 632 (I): C 175.454 175.454 178.389 -2.935 RESID 632 (I): CA 62.656 62.656 65.534 -2.878 RESID 632 (I): CB 35.830 35.830 37.651 -1.821 RESID 632 (I): H 8.013 8.013 8.320 -0.307 RESID 633 (I): N 121.605 121.605 121.142 0.463 RESID 633 (I): HA 3.335 3.335 3.603 -0.268 RESID 633 (I): C 174.558 174.558 177.987 -3.429 RESID 633 (I): CA 63.919 63.919 65.370 -1.451 RESID 633 (I): CB 35.284 35.284 37.045 -1.761 RESID 633 (I): H 8.594 8.594 8.023 0.571 RESID 634 (D): N 118.706 118.706 119.628 -0.922 RESID 634 (D): HA 4.435 4.435 4.342 0.093 RESID 634 (D): C 176.574 176.574 178.469 -1.895 RESID 634 (D): CA 54.571 54.571 57.050 -2.478 RESID 634 (D): CB 37.914 37.914 40.028 -2.114 RESID 634 (D): H 8.724 8.724 8.400 0.324 RESID 635 (S): N 114.064 114.064 115.266 -1.202 RESID 635 (S): HA 4.232 4.232 4.300 -0.068 RESID 635 (S): C 174.487 174.487 176.764 -2.277 RESID 635 (S): CA 58.540 58.540 60.949 -2.409 RESID 635 (S): CB 60.319 60.319 63.373 -3.054 RESID 635 (S): H 7.992 7.992 8.251 -0.259 RESID 636 (L): N 122.493 122.493 122.226 0.267 RESID 636 (L): HA 4.254 4.254 4.156 0.098 RESID 636 (L): C 176.194 176.194 178.343 -2.149 RESID 636 (L): CA 54.095 54.095 57.697 -3.602 RESID 636 (L): CB 39.706 39.706 42.295 -2.589 RESID 636 (L): H 8.169 8.169 8.079 0.090 RESID 637 (A): N 121.891 121.891 120.456 1.435 RESID 637 (A): HA 4.089 4.089 4.394 -0.305 RESID 637 (A): C 175.131 175.131 178.934 -3.803 RESID 637 (A): CA 50.336 50.336 53.432 -3.096 RESID 637 (A): CB 15.488 15.488 18.219 -2.731 RESID 637 (A): H 8.482 8.482 8.106 0.376 RESID 638 (V): N 117.140 117.140 117.173 -0.033 RESID 638 (V): HA 3.935 3.935 3.832 0.103 RESID 638 (V): C 174.712 174.712 176.402 -1.690 RESID 638 (V): CA 62.001 62.001 64.437 -2.436 RESID 638 (V): CB 29.351 29.351 32.241 -2.890 RESID 638 (V): H 7.291 7.291 7.652 -0.361 RESID 639 (S): N 114.143 114.143 112.167 1.976 RESID 639 (S): HA 4.481 4.481 4.520 -0.039 RESID 639 (S): C 172.122 172.122 173.879 -1.757 RESID 639 (S): CA 56.002 56.002 58.173 -2.171 RESID 639 (S): CB 60.921 60.921 65.341 -4.420 RESID 639 (S): H 7.918 7.918 7.658 0.260 RESID 640 (S): N 115.370 115.370 118.400 -3.030 RESID 640 (S): HA 4.711 4.711 4.481 0.230 RESID 640 (S): C 171.185 171.185 175.982 -4.797 RESID 640 (S): CA 55.009 55.009 58.391 -3.382 RESID 640 (S): CB 61.974 61.974 63.925 -1.951 RESID 640 (S): H 7.765 7.765 7.910 -0.145 RESID 641 (E): N 119.994 119.994 121.303 -1.309 RESID 641 (E): HA 4.044 4.044 4.106 -0.062 RESID 641 (E): C 173.167 173.167 175.545 -2.378 RESID 641 (E): CA 56.651 56.651 58.820 -2.169 RESID 641 (E): CB 27.484 27.484 29.841 -2.357 RESID 641 (E): H 8.363 8.363 9.010 -0.647 RESID 642 (C): N 110.257 110.257 112.208 -1.951 RESID 642 (C): HA 4.459 4.459 4.569 -0.110 RESID 642 (C): C 168.058 168.058 173.257 -5.199 RESID 642 (C): CA 50.946 50.946 55.571 -4.625 RESID 642 (C): CB 41.361 41.361 31.223 10.138 RESID 642 (C): H 7.881 7.881 7.246 0.635 RESID 643 (A): N 123.922 123.922 124.476 -0.554 RESID 643 (A): HA 4.638 4.638 4.362 0.276 RESID 643 (A): C 172.517 172.517 176.508 -3.991 RESID 643 (A): CA 47.620 47.620 51.950 -4.330 RESID 643 (A): CB 19.444 19.444 19.370 0.074 RESID 643 (A): H 9.787 9.787 8.892 0.895 RESID 644 (K): N 128.479 128.479 125.633 2.846 RESID 644 (K): HA 4.511 4.511 4.271 0.240 RESID 644 (K): C 176.945 176.945 177.262 -0.317 RESID 644 (K): CA 54.338 54.338 56.339 -2.001 RESID 644 (K): CB 29.942 29.942 31.555 -1.613 RESID 644 (K): H 9.809 9.809 8.666 1.143 RESID 645 (V): N 124.257 124.257 126.191 -1.934 RESID 645 (V): HA 3.648 3.648 3.720 -0.072 RESID 645 (V): C 173.996 173.996 176.612 -2.616 RESID 645 (V): CA 64.862 64.862 65.862 -1.000 RESID 645 (V): CB 29.201 29.201 32.254 -3.053 RESID 645 (V): H 8.458 8.458 9.090 -0.632 RESID 646 (K): N 117.598 117.598 119.618 -2.020 RESID 646 (K): HA 4.007 4.007 3.949 0.058 RESID 646 (K): C 176.047 176.047 178.520 -2.473 RESID 646 (K): CA 57.245 57.245 60.613 -3.368 RESID 646 (K): CB 29.398 29.398 31.852 -2.454 RESID 646 (K): H 8.706 8.706 8.568 0.138 RESID 647 (D): N 119.229 119.229 120.472 -1.243 RESID 647 (D): HA 4.618 4.618 4.426 0.192 RESID 647 (D): C 175.211 175.211 178.549 -3.338 RESID 647 (D): CA 54.323 54.323 57.697 -3.374 RESID 647 (D): CB 38.738 38.738 40.397 -1.659 RESID 647 (D): H 7.012 7.012 7.803 -0.791 RESID 648 (I): N 121.939 121.939 120.279 1.660 RESID 648 (I): HA 3.381 3.381 3.603 -0.222 RESID 648 (I): C 175.243 175.243 177.977 -2.734 RESID 648 (I): CA 63.041 63.041 65.165 -2.124 RESID 648 (I): CB 35.962 35.962 37.730 -1.768 RESID 648 (I): H 8.152 8.152 7.357 0.795 RESID 649 (L): N 117.310 117.310 120.462 -3.152 RESID 649 (L): HA 3.873 3.873 3.844 0.029 RESID 649 (L): C 176.439 176.439 179.199 -2.760 RESID 649 (L): CA 55.885 55.885 58.627 -2.742 RESID 649 (L): CB 39.306 39.306 41.334 -2.028 RESID 649 (L): H 8.638 8.638 8.708 -0.070 RESID 650 (K): N 118.810 118.810 119.115 -0.305 RESID 650 (K): HA 4.046 4.046 4.200 -0.154 RESID 650 (K): C 176.801 176.801 179.609 -2.808 RESID 650 (K): CA 57.051 57.051 58.290 -1.239 RESID 650 (K): CB 30.064 30.064 31.269 -1.205 RESID 650 (K): H 7.296 7.296 7.897 -0.601 RESID 651 (E): N 117.713 117.713 119.828 -2.115 RESID 651 (E): HA 4.108 4.108 4.033 0.075 RESID 651 (E): C 176.903 176.903 178.881 -1.978 RESID 651 (E): CA 55.810 55.810 59.427 -3.617 RESID 651 (E): CB 27.448 27.448 29.596 -2.147 RESID 651 (E): H 8.036 8.036 8.047 -0.011 RESID 652 (A): N 121.206 121.206 121.234 -0.028 RESID 652 (A): HA 3.998 3.998 4.004 -0.006 RESID 652 (A): C 176.766 176.766 180.011 -3.245 RESID 652 (A): CA 51.734 51.734 55.153 -3.419 RESID 652 (A): CB 15.316 15.316 18.204 -2.888 RESID 652 (A): H 8.973 8.973 8.401 0.572 RESID 653 (Q): N 117.768 117.768 118.224 -0.456 RESID 653 (Q): HA 4.477 4.477 4.262 0.215 RESID 653 (Q): C 177.388 177.388 179.357 -1.969 RESID 653 (Q): CA 56.060 56.060 58.596 -2.535 RESID 653 (Q): CB 26.769 26.769 28.689 -1.920 RESID 653 (Q): H 8.059 8.059 8.347 -0.288 RESID 654 (Q): N 117.979 117.979 118.352 -0.373 RESID 654 (Q): HA 4.177 4.177 4.112 0.065 RESID 654 (Q): C 174.834 174.834 178.145 -3.311 RESID 654 (Q): CA 55.418 55.418 58.087 -2.669 RESID 654 (Q): CB 25.977 25.977 28.728 -2.751 RESID 654 (Q): H 7.495 7.495 7.932 -0.437 RESID 655 (V): N 110.080 110.080 117.333 -7.253 RESID 655 (V): HA 4.527 4.527 3.806 0.721 RESID 655 (V): C 173.369 173.369 176.571 -3.202 RESID 655 (V): CA 58.067 58.067 64.303 -6.236 RESID 655 (V): CB 28.184 28.184 32.334 -4.151 RESID 655 (V): H 7.197 7.197 8.202 -1.005 RESID 656 (G): N 107.089 107.089 108.073 -0.984 RESID 656 (G): C 171.639 171.639 172.900 -1.261 RESID 656 (G): CA 43.311 43.311 44.775 -1.464 RESID 656 (G): H 7.541 7.541 7.966 -0.425 RESID 657 (I): N 121.266 121.266 120.007 1.259 RESID 657 (I): HA 4.134 4.134 4.410 -0.276 RESID 657 (I): C 171.885 171.885 174.254 -2.369 RESID 657 (I): CA 58.230 58.230 59.943 -1.713 RESID 657 (I): CB 35.191 35.191 42.581 -7.390 RESID 657 (I): H 7.633 7.633 7.728 -0.095 RESID 658 (E): N 127.252 127.252 125.160 2.092 RESID 658 (E): HA 4.203 4.203 4.338 -0.135 RESID 658 (E): C 175.316 175.316 177.359 -2.043 RESID 658 (E): CA 54.360 54.360 56.392 -2.032 RESID 658 (E): CB 27.610 27.610 31.664 -4.054 RESID 658 (E): H 8.690 8.690 8.677 0.013 RESID 659 (K): N 124.533 124.533 125.826 -1.293 RESID 659 (K): HA 3.788 3.788 3.865 -0.077 RESID 659 (K): C 175.170 175.170 178.134 -2.964 RESID 659 (K): CA 58.171 58.171 59.926 -1.755 RESID 659 (K): CB 30.117 30.117 31.489 -1.372 RESID 659 (K): H 8.706 8.706 8.890 -0.184 RESID 660 (S): N 113.137 113.137 114.308 -1.171 RESID 660 (S): HA 4.273 4.273 4.348 -0.075 RESID 660 (S): C 173.939 173.939 176.650 -2.711 RESID 660 (S): CA 58.350 58.350 61.558 -3.208 RESID 660 (S): CB 59.504 59.504 62.755 -3.251 RESID 660 (S): H 8.777 8.777 8.245 0.532 RESID 661 (N): N 119.986 119.986 120.779 -0.793 RESID 661 (N): HA 4.706 4.706 4.502 0.204 RESID 661 (N): C 174.516 174.516 177.302 -2.786 RESID 661 (N): CA 52.048 52.048 56.366 -4.318 RESID 661 (N): CB 36.743 36.743 38.530 -1.787 RESID 661 (N): H 7.486 7.486 7.660 -0.174 RESID 662 (I): N 120.639 120.639 121.250 -0.611 RESID 662 (I): HA 3.446 3.446 3.646 -0.200 RESID 662 (I): C 174.252 174.252 177.610 -3.358 RESID 662 (I): CA 62.606 62.606 65.499 -2.893 RESID 662 (I): CB 34.423 34.423 37.985 -3.562 RESID 662 (I): H 7.999 7.999 8.080 -0.081 RESID 663 (E): N 117.706 117.706 119.669 -1.963 RESID 663 (E): HA 3.790 3.790 3.878 -0.088 RESID 663 (E): C 176.509 176.509 178.865 -2.356 RESID 663 (E): CA 57.708 57.708 60.246 -2.538 RESID 663 (E): CB 26.755 26.755 29.469 -2.714 RESID 663 (E): H 8.190 8.190 8.614 -0.424 RESID 664 (K): N 119.586 119.586 120.569 -0.983 RESID 664 (K): HA 4.053 4.053 4.053 0.000 RESID 664 (K): C 175.941 175.941 178.690 -2.749 RESID 664 (K): CA 56.581 56.581 59.420 -2.839 RESID 664 (K): CB 29.823 29.823 32.227 -2.404 RESID 664 (K): H 7.590 7.590 8.218 -0.628 RESID 665 (L): N 119.756 119.756 121.523 -1.767 RESID 665 (L): HA 4.080 4.080 3.953 0.127 RESID 665 (L): C 176.700 176.700 179.248 -2.548 RESID 665 (L): CA 55.385 55.385 58.111 -2.726 RESID 665 (L): CB 39.192 39.192 41.726 -2.534 RESID 665 (L): H 8.075 8.075 8.170 -0.095 RESID 666 (L): N 118.788 118.788 118.649 0.139 RESID 666 (L): HA 3.764 3.764 3.634 0.130 RESID 666 (L): C 176.484 176.484 178.971 -2.487 RESID 666 (L): CA 55.658 55.658 58.192 -2.534 RESID 666 (L): CB 38.611 38.611 41.053 -2.442 RESID 666 (L): H 8.550 8.550 8.611 -0.061 RESID 667 (T): N 115.244 115.244 115.626 -0.382 RESID 667 (T): HA 3.839 3.839 3.935 -0.096 RESID 667 (T): C 173.740 173.740 176.718 -2.978 RESID 667 (T): CA 64.378 64.378 67.409 -3.031 RESID 667 (T): CB 65.748 65.748 68.230 -2.482 RESID 667 (T): H 7.662 7.662 7.899 -0.237 RESID 668 (D): N 122.862 122.862 122.580 0.282 RESID 668 (D): HA 4.383 4.383 4.487 -0.104 RESID 668 (D): C 177.192 177.192 178.503 -1.311 RESID 668 (D): CA 55.131 55.131 57.472 -2.341 RESID 668 (D): CB 37.886 37.886 40.878 -2.992 RESID 668 (D): H 8.291 8.291 8.539 -0.248 RESID 669 (M): N 119.640 119.640 117.695 1.945 RESID 669 (M): HA 3.917 3.917 4.292 -0.375 RESID 669 (M): C 175.414 175.414 177.772 -2.358 RESID 669 (M): CA 57.234 57.234 59.172 -1.938 RESID 669 (M): CB 32.088 32.088 32.420 -0.332 RESID 669 (M): H 8.809 8.809 8.511 0.298 RESID 670 (R): N 122.614 122.614 120.817 1.797 RESID 670 (R): HA 4.517 4.517 4.515 0.002 RESID 670 (R): C 177.928 177.928 178.742 -0.814 RESID 670 (R): CA 56.222 56.222 58.510 -2.288 RESID 670 (R): CB 27.304 27.304 29.724 -2.420 RESID 670 (R): H 8.450 8.450 8.544 -0.094 RESID 671 (K): N 121.976 121.976 120.288 1.688 RESID 671 (K): HA 4.113 4.113 4.156 -0.043 RESID 671 (K): C 176.143 176.143 178.406 -2.263 RESID 671 (K): CA 57.086 57.086 58.828 -1.742 RESID 671 (K): CB 29.504 29.504 32.439 -2.935 RESID 671 (K): H 8.609 8.609 8.387 0.222 RESID 672 (S): N 111.655 111.655 113.142 -1.487 RESID 672 (S): HA 4.469 4.469 4.376 0.093 RESID 672 (S): C 171.692 171.692 175.326 -3.634 RESID 672 (S): CA 56.790 56.790 59.970 -3.180 RESID 672 (S): CB 61.343 61.343 64.000 -2.657 RESID 672 (S): H 7.884 7.884 7.818 0.066 RESID 673 (G): N 108.029 108.029 107.525 0.504 RESID 673 (G): C 171.492 171.492 175.465 -3.973 RESID 673 (G): CA 43.275 43.275 45.602 -2.328 RESID 673 (G): H 7.774 7.774 7.962 -0.188 RESID 674 (I): N 116.193 116.193 120.477 -4.284 RESID 674 (I): HA 4.101 4.101 3.927 0.174 RESID 674 (I): C 173.980 173.980 176.140 -2.160 RESID 674 (I): CA 60.242 60.242 64.004 -3.762 RESID 674 (I): CB 36.804 36.804 38.596 -1.792 RESID 674 (I): H 8.026 8.026 8.145 -0.119 RESID 675 (I): N 108.928 108.928 113.024 -4.096 RESID 675 (I): HA 5.358 5.358 4.713 0.645 RESID 675 (I): C 170.797 170.797 174.197 -3.400 RESID 675 (I): CA 56.024 56.024 58.625 -2.601 RESID 675 (I): CB 39.486 39.486 41.852 -2.366 RESID 675 (I): H 7.120 7.120 7.396 -0.276 RESID 676 (Y): N 118.062 118.062 115.755 2.307 RESID 676 (Y): HA 4.995 4.995 5.189 -0.194 RESID 676 (Y): C 170.020 170.020 174.158 -4.138 RESID 676 (Y): CA 52.893 52.893 55.609 -2.716 RESID 676 (Y): CB 38.516 38.516 41.153 -2.637 RESID 676 (Y): H 9.380 9.380 8.656 0.724 RESID 677 (E): N 123.578 123.578 123.733 -0.155 RESID 677 (E): HA 3.826 3.826 3.973 -0.147 RESID 677 (E): C 172.146 172.146 176.003 -3.857 RESID 677 (E): CA 52.476 52.476 56.414 -3.938 RESID 677 (E): CB 26.612 26.612 28.921 -2.309 RESID 677 (E): H 8.951 8.951 8.865 0.086 RESID 678 (A): N 133.220 133.220 131.044 2.176 RESID 678 (A): HA 4.041 4.041 4.365 -0.324 RESID 678 (A): C 175.219 175.219 177.045 -1.826 RESID 678 (A): CA 51.601 51.601 53.937 -2.336 RESID 678 (A): CB 16.599 16.599 20.022 -3.423 RESID 678 (A): H 7.912 7.912 8.675 -0.763 RESID 679 (K): N 115.687 115.687 115.321 0.366 RESID 679 (K): HA 4.435 4.435 4.719 -0.284 RESID 679 (K): CA 51.016 51.016 52.642 -1.626 RESID 679 (K): CB 30.995 30.995 33.685 -2.690 RESID 679 (K): H 8.215 8.215 7.865 0.350 RESID 680 (P): HA 4.019 4.019 4.229 -0.210 RESID 680 (P): C 174.504 174.504 177.294 -2.790 RESID 680 (P): CA 62.518 62.518 63.970 -1.452 RESID 680 (P): CB 28.315 28.315 31.452 -3.137 RESID 681 (E): N 118.851 118.851 115.493 3.358 RESID 681 (E): HA 3.438 3.438 3.892 -0.454 RESID 681 (E): C 172.890 172.890 174.860 -1.970 RESID 681 (E): CA 54.481 54.481 58.264 -3.783 RESID 681 (E): CB 24.789 24.789 28.677 -3.888 RESID 681 (E): H 10.003 10.003 8.930 1.073 RESID 682 (C): N 120.934 120.934 116.684 4.250 RESID 682 (C): HA 5.027 5.027 5.356 -0.329 RESID 682 (C): C 171.905 171.905 173.650 -1.745 RESID 682 (C): CA 54.244 54.244 58.349 -4.105 RESID 682 (C): CB 45.295 45.295 30.444 14.851 RESID 682 (C): H 7.860 7.860 7.850 0.010 RESID 683 (Y): N 126.183 126.183 122.814 3.369 RESID 683 (Y): HA 5.224 5.224 5.434 -0.210 RESID 683 (Y): C 173.008 173.008 174.605 -1.597 RESID 683 (Y): CA 56.568 56.568 56.720 -0.152 RESID 683 (Y): CB 40.952 40.952 42.551 -1.599 RESID 683 (Y): H 9.297 9.297 9.485 -0.188 RESID 684 (K): N 118.604 118.604 119.025 -0.421 RESID 684 (K): HA 4.437 4.437 4.689 -0.252 RESID 684 (K): C 171.628 171.628 174.206 -2.578 RESID 684 (K): CA 52.303 52.303 53.755 -1.452 RESID 684 (K): CB 34.677 34.677 36.851 -2.174 RESID 684 (K): H 8.630 8.630 9.111 -0.481 RESID 685 (K): N 122.869 122.869 125.970 -3.101 RESID 685 (K): HA 4.644 4.644 3.968 0.676 RESID 685 (K): C 173.337 173.337 176.384 -3.047 RESID 685 (K): CA 54.253 54.253 56.527 -2.274 RESID 685 (K): CB 30.927 30.927 32.352 -1.425 RESID 685 (K): H 8.969 8.969 8.458 0.511 N HA C CA CB H RESID 602 (H): ----- -0.127 -1.627 -1.174 -3.618 ----- RESID 603 (M): 0.403 -0.565 -1.292 -1.950 -5.204 -0.054 RESID 604 (G): -0.476 ----- -1.905 -2.284 ----- -0.365 RESID 605 (E): -0.060 0.023 -1.211 -3.175 -1.777 -0.167 RESID 606 (S): -2.511 -0.311 -1.677 -1.756 -4.656 -0.050 RESID 607 (G): -0.024 ----- -1.979 -2.161 ----- 0.225 RESID 608 (K): 1.332 -0.339 -2.252 -2.321 -2.603 -0.183 RESID 609 (I): -0.047 -0.291 -2.404 -1.593 -2.826 0.505 RESID 610 (D): -1.929 -0.228 -1.898 -2.560 -4.723 0.396 RESID 611 (I): 1.686 -0.088 -3.272 -3.167 -2.434 0.142 RESID 612 (D): 1.763 0.025 -3.162 -4.001 -1.141 -0.188 RESID 613 (T): 0.687 -0.003 -2.491 -3.724 -2.331 -0.459 RESID 614 (I): 0.379 0.021 -2.442 -4.590 -2.488 0.420 RESID 615 (M): 0.597 0.003 -4.147 -4.180 -2.152 -0.363 RESID 616 (T): -1.606 0.029 -3.714 -5.415 -2.327 -0.835 RESID 617 (G): 5.641 ----- -2.505 -2.682 ----- 0.676 RESID 618 (K): -1.844 -0.143 ----- -2.273 -2.711 -0.445 RESID 619 (P): ----- -0.091 -3.240 -2.588 -3.208 ----- RESID 620 (K): -0.459 0.084 -3.852 -3.464 -1.217 -0.025 RESID 621 (S): -1.460 0.305 -3.148 -4.478 -1.946 0.012 RESID 622 (A): 0.904 0.132 -2.206 -2.749 -2.324 -0.127 RESID 623 (R): -0.394 -0.081 -3.003 -1.949 -1.908 0.238 RESID 624 (E): -2.484 -0.184 -1.266 -1.867 -2.169 -0.344 RESID 625 (K): 1.137 -0.479 -3.209 -0.935 -2.641 0.025 RESID 626 (M): -2.200 -0.250 -2.780 -2.083 -2.185 -0.329 RESID 627 (M): -0.077 -0.145 -1.998 -1.348 -2.416 -0.427 RESID 628 (K): -2.040 0.132 -2.861 -4.548 -4.105 0.443 RESID 629 (I): -0.929 -0.026 -3.169 -3.635 -4.061 -0.089 RESID 630 (I): 4.103 -0.090 -3.861 -3.050 -2.776 -0.007 RESID 631 (E): -1.950 -0.156 -1.908 -2.473 -2.437 0.371 RESID 632 (I): 2.142 0.011 -2.935 -2.878 -1.821 -0.307 RESID 633 (I): 0.463 -0.268 -3.429 -1.451 -1.761 0.571 RESID 634 (D): -0.922 0.093 -1.895 -2.478 -2.114 0.324 RESID 635 (S): -1.202 -0.068 -2.277 -2.409 -3.054 -0.259 RESID 636 (L): 0.267 0.098 -2.149 -3.602 -2.589 0.090 RESID 637 (A): 1.435 -0.305 -3.803 -3.096 -2.731 0.376 RESID 638 (V): -0.033 0.103 -1.690 -2.436 -2.890 -0.361 RESID 639 (S): 1.976 -0.039 -1.757 -2.171 -4.420 0.260 RESID 640 (S): -3.030 0.230 -4.797 -3.382 -1.951 -0.145 RESID 641 (E): -1.309 -0.062 -2.378 -2.169 -2.357 -0.647 RESID 642 (C): -1.951 -0.110 -5.199 -4.625 10.138 0.635 RESID 643 (A): -0.554 0.276 -3.991 -4.330 0.074 0.895 RESID 644 (K): 2.846 0.240 -0.317 -2.001 -1.613 1.143 RESID 645 (V): -1.934 -0.072 -2.616 -1.000 -3.053 -0.632 RESID 646 (K): -2.020 0.058 -2.473 -3.368 -2.454 0.138 RESID 647 (D): -1.243 0.192 -3.338 -3.374 -1.659 -0.791 RESID 648 (I): 1.660 -0.222 -2.734 -2.124 -1.768 0.795 RESID 649 (L): -3.152 0.029 -2.760 -2.742 -2.028 -0.070 RESID 650 (K): -0.305 -0.154 -2.808 -1.239 -1.205 -0.601 RESID 651 (E): -2.115 0.075 -1.978 -3.617 -2.147 -0.011 RESID 652 (A): -0.028 -0.006 -3.245 -3.419 -2.888 0.572 RESID 653 (Q): -0.456 0.215 -1.969 -2.535 -1.920 -0.288 RESID 654 (Q): -0.373 0.065 -3.311 -2.669 -2.751 -0.437 RESID 655 (V): -7.253 0.721 -3.202 -6.236 -4.151 -1.005 RESID 656 (G): -0.984 ----- -1.261 -1.464 ----- -0.425 RESID 657 (I): 1.259 -0.276 -2.369 -1.713 -7.390 -0.095 RESID 658 (E): 2.092 -0.135 -2.043 -2.032 -4.054 0.013 RESID 659 (K): -1.293 -0.077 -2.964 -1.755 -1.372 -0.184 RESID 660 (S): -1.171 -0.075 -2.711 -3.208 -3.251 0.532 RESID 661 (N): -0.793 0.204 -2.786 -4.318 -1.787 -0.174 RESID 662 (I): -0.611 -0.200 -3.358 -2.893 -3.562 -0.081 RESID 663 (E): -1.963 -0.088 -2.356 -2.538 -2.714 -0.424 RESID 664 (K): -0.983 0.000 -2.749 -2.839 -2.404 -0.628 RESID 665 (L): -1.767 0.127 -2.548 -2.726 -2.534 -0.095 RESID 666 (L): 0.139 0.130 -2.487 -2.534 -2.442 -0.061 RESID 667 (T): -0.382 -0.096 -2.978 -3.031 -2.482 -0.237 RESID 668 (D): 0.282 -0.104 -1.311 -2.341 -2.992 -0.248 RESID 669 (M): 1.945 -0.375 -2.358 -1.938 -0.332 0.298 RESID 670 (R): 1.797 0.002 -0.814 -2.288 -2.420 -0.094 RESID 671 (K): 1.688 -0.043 -2.263 -1.742 -2.935 0.222 RESID 672 (S): -1.487 0.093 -3.634 -3.180 -2.657 0.066 RESID 673 (G): 0.504 ----- -3.973 -2.328 ----- -0.188 RESID 674 (I): -4.284 0.174 -2.160 -3.762 -1.792 -0.119 RESID 675 (I): -4.096 0.645 -3.400 -2.601 -2.366 -0.276 RESID 676 (Y): 2.307 -0.194 -4.138 -2.716 -2.637 0.724 RESID 677 (E): -0.155 -0.147 -3.857 -3.938 -2.309 0.086 RESID 678 (A): 2.176 -0.324 -1.826 -2.336 -3.423 -0.763 RESID 679 (K): 0.366 -0.284 ----- -1.626 -2.690 0.350 RESID 680 (P): ----- -0.210 -2.790 -1.452 -3.137 ----- RESID 681 (E): 3.358 -0.454 -1.970 -3.783 -3.888 1.073 RESID 682 (C): 4.250 -0.329 -1.745 -4.105 14.851 0.010 RESID 683 (Y): 3.369 -0.210 -1.597 -0.152 -1.599 -0.188 RESID 684 (K): -0.421 -0.252 -2.578 -1.452 -2.174 -0.481 RESID 685 (K): -3.101 0.676 -3.047 -2.274 -1.425 0.511 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 81 Average Difference: 0.209 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 90 Average Difference: 0.021 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.774 ppm Count: 82 Average Difference: 2.629 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 2.941 ppm Count: 85 Average Difference: 2.741 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 3.422 ppm Count: 80 Average Difference: 2.214 +/- 2.626 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 81 Average Difference: 0.020 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.469 0.006 RESID 601 (S): CA 55.508 55.508 57.526 -2.018 RESID 601 (S): CB 61.220 61.220 65.030 -3.810 RESID 602 (H): HA 4.616 4.616 4.988 -0.372 RESID 602 (H): C 172.320 172.320 174.496 -2.176 RESID 602 (H): CA 53.854 53.854 55.825 -1.972 RESID 602 (H): CB 28.083 28.083 32.592 -4.509 RESID 603 (M): N 121.862 121.862 122.903 -1.041 RESID 603 (M): HA 4.425 4.425 4.713 -0.288 RESID 603 (M): C 173.948 173.948 174.548 -0.600 RESID 603 (M): CA 53.108 53.108 55.667 -2.559 RESID 603 (M): CB 30.049 30.049 33.294 -3.245 RESID 603 (M): H 8.394 8.394 9.716 -1.322 RESID 604 (G): N 110.382 110.382 110.263 0.119 RESID 604 (G): C 171.590 171.590 172.779 -1.189 RESID 604 (G): CA 42.617 42.617 44.968 -2.351 RESID 604 (G): H 8.411 8.411 8.290 0.121 RESID 605 (E): N 120.709 120.709 118.643 2.066 RESID 605 (E): HA 4.307 4.307 4.556 -0.249 RESID 605 (E): C 174.220 174.220 176.671 -2.451 RESID 605 (E): CA 53.966 53.966 55.918 -1.952 RESID 605 (E): CB 27.611 27.611 31.797 -4.186 RESID 605 (E): H 8.282 8.282 8.611 -0.329 RESID 606 (S): N 116.679 116.679 117.926 -1.247 RESID 606 (S): HA 4.405 4.405 4.467 -0.062 RESID 606 (S): C 172.455 172.455 174.259 -1.804 RESID 606 (S): CA 56.028 56.028 58.115 -2.087 RESID 606 (S): CB 61.039 61.039 61.775 -0.736 RESID 606 (S): H 8.420 8.420 8.724 -0.304 RESID 607 (G): N 110.716 110.716 110.024 0.692 RESID 607 (G): C 171.173 171.173 173.935 -2.762 RESID 607 (G): CA 42.641 42.641 45.137 -2.496 RESID 607 (G): H 8.386 8.386 8.046 0.340 RESID 608 (K): N 120.785 120.785 126.240 -5.455 RESID 608 (K): HA 4.339 4.339 4.280 0.059 RESID 608 (K): C 173.673 173.673 175.445 -1.772 RESID 608 (K): CA 53.365 53.365 56.249 -2.884 RESID 608 (K): CB 30.531 30.531 31.643 -1.112 RESID 608 (K): H 8.008 8.008 8.255 -0.247 RESID 609 (I): N 122.404 122.404 126.514 -4.110 RESID 609 (I): HA 4.149 4.149 4.229 -0.080 RESID 609 (I): C 172.675 172.675 174.712 -2.037 RESID 609 (I): CA 58.003 58.003 60.126 -2.123 RESID 609 (I): CB 36.204 36.204 39.821 -3.617 RESID 609 (I): H 8.186 8.186 7.898 0.288 RESID 610 (D): N 125.357 125.357 127.836 -2.479 RESID 610 (D): HA 4.703 4.703 4.720 -0.017 RESID 610 (D): C 173.668 173.668 175.335 -1.667 RESID 610 (D): CA 50.702 50.702 53.798 -3.096 RESID 610 (D): CB 38.690 38.690 41.468 -2.777 RESID 610 (D): H 8.369 8.369 8.218 0.151 RESID 611 (I): N 122.494 122.494 119.319 3.175 RESID 611 (I): HA 3.909 3.909 4.045 -0.136 RESID 611 (I): C 173.618 173.618 176.635 -3.017 RESID 611 (I): CA 60.040 60.040 63.023 -2.983 RESID 611 (I): CB 35.798 35.798 38.314 -2.516 RESID 611 (I): H 8.284 8.284 8.064 0.220 RESID 612 (D): N 121.440 121.440 120.088 1.352 RESID 612 (D): HA 4.434 4.434 4.418 0.016 RESID 612 (D): C 175.129 175.129 178.402 -3.273 RESID 612 (D): CA 53.766 53.766 57.610 -3.844 RESID 612 (D): CB 38.138 38.138 39.339 -1.201 RESID 612 (D): H 8.279 8.279 8.573 -0.294 RESID 613 (T): N 114.422 114.422 112.969 1.453 RESID 613 (T): HA 4.106 4.106 4.091 0.015 RESID 613 (T): C 173.338 173.338 175.541 -2.203 RESID 613 (T): CA 61.545 61.545 64.625 -3.080 RESID 613 (T): CB 66.267 66.267 68.644 -2.377 RESID 613 (T): H 7.866 7.866 8.166 -0.300 RESID 614 (I): N 121.654 121.654 118.879 2.775 RESID 614 (I): HA 4.029 4.029 4.037 -0.008 RESID 614 (I): C 174.471 174.471 178.112 -3.641 RESID 614 (I): CA 60.173 60.173 62.222 -2.049 RESID 614 (I): CB 35.815 35.815 37.973 -2.158 RESID 614 (I): H 7.819 7.819 7.379 0.440 RESID 615 (M): N 119.713 119.713 117.907 1.806 RESID 615 (M): HA 4.478 4.478 4.692 -0.214 RESID 615 (M): C 174.075 174.075 178.064 -3.989 RESID 615 (M): CA 52.764 52.764 57.579 -4.815 RESID 615 (M): CB 29.337 29.337 31.961 -2.624 RESID 615 (M): H 8.188 8.188 8.421 -0.233 RESID 616 (T): N 114.770 114.770 114.710 0.060 RESID 616 (T): HA 4.099 4.099 4.199 -0.100 RESID 616 (T): C 172.535 172.535 175.794 -3.259 RESID 616 (T): CA 61.112 61.112 65.161 -4.049 RESID 616 (T): CB 66.617 66.617 69.219 -2.602 RESID 616 (T): H 7.722 7.722 8.379 -0.657 RESID 617 (G): N 111.384 111.384 107.443 3.941 RESID 617 (G): C 171.437 171.437 173.700 -2.263 RESID 617 (G): CA 42.442 42.442 45.084 -2.642 RESID 617 (G): H 8.431 8.431 7.838 0.593 RESID 618 (K): N 120.996 120.996 120.925 0.071 RESID 618 (K): HA 4.667 4.667 4.848 -0.181 RESID 618 (K): CA 50.828 50.828 52.907 -2.079 RESID 618 (K): CB 29.477 29.477 34.649 -5.172 RESID 618 (K): H 7.821 7.821 8.020 -0.199 RESID 619 (P): HA 4.469 4.469 4.575 -0.106 RESID 619 (P): C 174.453 174.453 177.790 -3.337 RESID 619 (P): CA 60.192 60.192 62.630 -2.438 RESID 619 (P): CB 29.580 29.580 32.724 -3.144 RESID 620 (K): N 123.464 123.464 121.448 2.016 RESID 620 (K): HA 4.046 4.046 4.011 0.035 RESID 620 (K): C 174.895 174.895 178.848 -3.953 RESID 620 (K): CA 56.289 56.289 59.284 -2.995 RESID 620 (K): CB 30.454 30.454 31.622 -1.168 RESID 620 (K): H 8.728 8.728 8.720 0.007 RESID 621 (S): N 113.921 113.921 115.553 -1.632 RESID 621 (S): HA 4.336 4.336 4.174 0.162 RESID 621 (S): C 173.149 173.149 175.958 -2.809 RESID 621 (S): CA 56.691 56.691 60.697 -4.006 RESID 621 (S): CB 60.689 60.689 62.782 -2.093 RESID 621 (S): H 8.531 8.531 8.319 0.212 RESID 622 (A): N 124.177 124.177 123.890 0.287 RESID 622 (A): HA 4.168 4.168 4.007 0.161 RESID 622 (A): C 176.804 176.804 179.051 -2.247 RESID 622 (A): CA 52.368 52.368 55.126 -2.757 RESID 622 (A): CB 15.854 15.854 18.234 -2.380 RESID 622 (A): H 7.835 7.835 8.168 -0.333 RESID 623 (R): N 118.263 118.263 118.554 -0.291 RESID 623 (R): HA 3.950 3.950 3.953 -0.003 RESID 623 (R): C 175.683 175.683 178.533 -2.850 RESID 623 (R): CA 57.163 57.163 59.125 -1.962 RESID 623 (R): CB 27.451 27.451 29.456 -2.005 RESID 623 (R): H 8.148 8.148 8.199 -0.051 RESID 624 (E): N 117.953 117.953 120.163 -2.210 RESID 624 (E): HA 3.968 3.968 4.077 -0.109 RESID 624 (E): C 177.204 177.204 178.601 -1.397 RESID 624 (E): CA 56.857 56.857 59.119 -2.262 RESID 624 (E): CB 26.967 26.967 29.089 -2.122 RESID 624 (E): H 8.143 8.143 8.298 -0.155 RESID 625 (K): N 119.222 119.222 119.621 -0.399 RESID 625 (K): HA 3.857 3.857 4.223 -0.366 RESID 625 (K): C 175.480 175.480 179.267 -3.787 RESID 625 (K): CA 57.487 57.487 59.306 -1.819 RESID 625 (K): CB 30.663 30.663 32.660 -1.996 RESID 625 (K): H 7.772 7.772 7.958 -0.186 RESID 626 (M): N 117.883 117.883 119.502 -1.619 RESID 626 (M): HA 3.807 3.807 4.024 -0.217 RESID 626 (M): C 175.278 175.278 178.376 -3.098 RESID 626 (M): CA 57.782 57.782 59.700 -1.918 RESID 626 (M): CB 30.657 30.657 32.775 -2.118 RESID 626 (M): H 8.367 8.367 8.538 -0.171 RESID 627 (M): N 116.185 116.185 117.434 -1.249 RESID 627 (M): HA 4.152 4.152 4.150 0.002 RESID 627 (M): C 176.393 176.393 178.282 -1.889 RESID 627 (M): CA 55.359 55.359 58.012 -2.653 RESID 627 (M): CB 28.803 28.803 31.256 -2.453 RESID 627 (M): H 8.197 8.197 8.543 -0.346 RESID 628 (K): N 119.859 119.859 120.484 -0.625 RESID 628 (K): HA 4.200 4.200 4.200 -0.000 RESID 628 (K): C 175.885 175.885 179.485 -3.600 RESID 628 (K): CA 55.077 55.077 59.382 -4.305 RESID 628 (K): CB 28.531 28.531 32.282 -3.751 RESID 628 (K): H 7.700 7.700 7.424 0.276 RESID 629 (I): N 119.001 119.001 119.720 -0.719 RESID 629 (I): HA 3.548 3.548 3.636 -0.088 RESID 629 (I): C 174.891 174.891 178.353 -3.462 RESID 629 (I): CA 62.265 62.265 65.582 -3.317 RESID 629 (I): CB 33.849 33.849 37.941 -4.092 RESID 629 (I): H 7.970 7.970 7.951 0.019 RESID 630 (I): N 120.737 120.737 116.835 3.902 RESID 630 (I): HA 3.467 3.467 3.675 -0.208 RESID 630 (I): C 173.875 173.875 177.724 -3.849 RESID 630 (I): CA 62.754 62.754 64.670 -1.916 RESID 630 (I): CB 34.277 34.277 36.967 -2.690 RESID 630 (I): H 8.213 8.213 8.020 0.193 RESID 631 (E): N 119.546 119.546 121.187 -1.641 RESID 631 (E): HA 4.065 4.065 4.035 0.030 RESID 631 (E): C 177.300 177.300 178.989 -1.689 RESID 631 (E): CA 56.980 56.980 59.826 -2.846 RESID 631 (E): CB 26.993 26.993 29.654 -2.661 RESID 631 (E): H 7.742 7.742 7.843 -0.101 RESID 632 (I): N 121.547 121.547 120.180 1.367 RESID 632 (I): HA 3.683 3.683 3.800 -0.117 RESID 632 (I): C 175.454 175.454 177.946 -2.492 RESID 632 (I): CA 62.656 62.656 63.497 -0.841 RESID 632 (I): CB 35.830 35.830 36.333 -0.503 RESID 632 (I): H 8.013 8.013 8.196 -0.183 RESID 633 (I): N 121.605 121.605 121.046 0.559 RESID 633 (I): HA 3.335 3.335 3.551 -0.216 RESID 633 (I): C 174.558 174.558 177.993 -3.435 RESID 633 (I): CA 63.919 63.919 66.065 -2.146 RESID 633 (I): CB 35.284 35.284 37.303 -2.019 RESID 633 (I): H 8.594 8.594 8.062 0.532 RESID 634 (D): N 118.706 118.706 121.104 -2.398 RESID 634 (D): HA 4.435 4.435 4.363 0.072 RESID 634 (D): C 176.574 176.574 178.479 -1.905 RESID 634 (D): CA 54.571 54.571 57.574 -3.003 RESID 634 (D): CB 37.914 37.914 40.913 -2.998 RESID 634 (D): H 8.724 8.724 8.501 0.223 RESID 635 (S): N 114.064 114.064 114.816 -0.752 RESID 635 (S): HA 4.232 4.232 4.312 -0.080 RESID 635 (S): C 174.487 174.487 175.995 -1.508 RESID 635 (S): CA 58.540 58.540 61.726 -3.186 RESID 635 (S): CB 60.319 60.319 63.343 -3.025 RESID 635 (S): H 7.992 7.992 8.056 -0.064 RESID 636 (L): N 122.493 122.493 121.116 1.377 RESID 636 (L): HA 4.254 4.254 4.266 -0.012 RESID 636 (L): C 176.194 176.194 178.314 -2.120 RESID 636 (L): CA 54.095 54.095 57.397 -3.302 RESID 636 (L): CB 39.706 39.706 42.099 -2.393 RESID 636 (L): H 8.169 8.169 8.079 0.090 RESID 637 (A): N 121.891 121.891 122.710 -0.819 RESID 637 (A): HA 4.089 4.089 4.360 -0.271 RESID 637 (A): C 175.131 175.131 180.365 -5.234 RESID 637 (A): CA 50.336 50.336 54.594 -4.258 RESID 637 (A): CB 15.488 15.488 18.481 -2.993 RESID 637 (A): H 8.482 8.482 8.582 -0.100 RESID 638 (V): N 117.140 117.140 118.009 -0.869 RESID 638 (V): HA 3.935 3.935 3.892 0.043 RESID 638 (V): C 174.712 174.712 176.275 -1.563 RESID 638 (V): CA 62.001 62.001 64.358 -2.357 RESID 638 (V): CB 29.351 29.351 31.256 -1.905 RESID 638 (V): H 7.291 7.291 8.509 -1.218 RESID 639 (S): N 114.143 114.143 113.600 0.543 RESID 639 (S): HA 4.481 4.481 4.574 -0.093 RESID 639 (S): C 172.122 172.122 173.416 -1.294 RESID 639 (S): CA 56.002 56.002 57.772 -1.770 RESID 639 (S): CB 60.921 60.921 63.793 -2.872 RESID 639 (S): H 7.918 7.918 8.081 -0.163 RESID 640 (S): N 115.370 115.370 115.741 -0.371 RESID 640 (S): HA 4.711 4.711 4.609 0.102 RESID 640 (S): C 171.185 171.185 174.124 -2.939 RESID 640 (S): CA 55.009 55.009 57.560 -2.551 RESID 640 (S): CB 61.974 61.974 65.205 -3.231 RESID 640 (S): H 7.765 7.765 7.383 0.382 RESID 641 (E): N 119.994 119.994 122.424 -2.430 RESID 641 (E): HA 4.044 4.044 4.107 -0.063 RESID 641 (E): C 173.167 173.167 175.727 -2.560 RESID 641 (E): CA 56.651 56.651 59.664 -3.013 RESID 641 (E): CB 27.484 27.484 30.270 -2.785 RESID 641 (E): H 8.363 8.363 8.861 -0.498 RESID 642 (C): N 110.257 110.257 113.870 -3.613 RESID 642 (C): HA 4.459 4.459 4.756 -0.297 RESID 642 (C): C 168.058 168.058 173.263 -5.205 RESID 642 (C): CA 50.946 50.946 55.847 -4.901 RESID 642 (C): CB 41.361 41.361 31.546 9.815 RESID 642 (C): H 7.881 7.881 7.782 0.099 RESID 643 (A): N 123.922 123.922 123.964 -0.042 RESID 643 (A): HA 4.638 4.638 4.416 0.222 RESID 643 (A): C 172.517 172.517 176.663 -4.146 RESID 643 (A): CA 47.620 47.620 51.092 -3.471 RESID 643 (A): CB 19.444 19.444 19.785 -0.341 RESID 643 (A): H 9.787 9.787 8.987 0.800 RESID 644 (K): N 128.479 128.479 126.451 2.028 RESID 644 (K): HA 4.511 4.511 4.479 0.032 RESID 644 (K): C 176.945 176.945 177.521 -0.576 RESID 644 (K): CA 54.338 54.338 56.106 -1.768 RESID 644 (K): CB 29.942 29.942 31.224 -1.282 RESID 644 (K): H 9.809 9.809 8.904 0.905 RESID 645 (V): N 124.257 124.257 127.231 -2.974 RESID 645 (V): HA 3.648 3.648 3.643 0.005 RESID 645 (V): C 173.996 173.996 176.724 -2.728 RESID 645 (V): CA 64.862 64.862 64.901 -0.039 RESID 645 (V): CB 29.201 29.201 31.747 -2.546 RESID 645 (V): H 8.458 8.458 9.235 -0.777 RESID 646 (K): N 117.598 117.598 120.102 -2.504 RESID 646 (K): HA 4.007 4.007 3.928 0.079 RESID 646 (K): C 176.047 176.047 178.485 -2.438 RESID 646 (K): CA 57.245 57.245 60.383 -3.138 RESID 646 (K): CB 29.398 29.398 31.910 -2.512 RESID 646 (K): H 8.706 8.706 8.367 0.339 RESID 647 (D): N 119.229 119.229 120.173 -0.944 RESID 647 (D): HA 4.618 4.618 4.462 0.156 RESID 647 (D): C 175.211 175.211 178.266 -3.055 RESID 647 (D): CA 54.323 54.323 57.265 -2.942 RESID 647 (D): CB 38.738 38.738 40.829 -2.091 RESID 647 (D): H 7.012 7.012 7.933 -0.921 RESID 648 (I): N 121.939 121.939 120.566 1.373 RESID 648 (I): HA 3.381 3.381 3.624 -0.243 RESID 648 (I): C 175.243 175.243 177.986 -2.743 RESID 648 (I): CA 63.041 63.041 65.296 -2.255 RESID 648 (I): CB 35.962 35.962 37.899 -1.937 RESID 648 (I): H 8.152 8.152 7.859 0.293 RESID 649 (L): N 117.310 117.310 120.129 -2.819 RESID 649 (L): HA 3.873 3.873 3.757 0.116 RESID 649 (L): C 176.439 176.439 178.815 -2.376 RESID 649 (L): CA 55.885 55.885 58.641 -2.756 RESID 649 (L): CB 39.306 39.306 41.338 -2.032 RESID 649 (L): H 8.638 8.638 8.666 -0.028 RESID 650 (K): N 118.810 118.810 119.621 -0.811 RESID 650 (K): HA 4.046 4.046 3.877 0.169 RESID 650 (K): C 176.801 176.801 178.573 -1.772 RESID 650 (K): CA 57.051 57.051 59.965 -2.914 RESID 650 (K): CB 30.064 30.064 32.417 -2.353 RESID 650 (K): H 7.296 7.296 7.896 -0.600 RESID 651 (E): N 117.713 117.713 118.902 -1.189 RESID 651 (E): HA 4.108 4.108 4.027 0.081 RESID 651 (E): C 176.903 176.903 178.979 -2.076 RESID 651 (E): CA 55.810 55.810 59.120 -3.310 RESID 651 (E): CB 27.448 27.448 28.776 -1.329 RESID 651 (E): H 8.036 8.036 8.431 -0.395 RESID 652 (A): N 121.206 121.206 121.733 -0.527 RESID 652 (A): HA 3.998 3.998 4.074 -0.076 RESID 652 (A): C 176.766 176.766 179.998 -3.232 RESID 652 (A): CA 51.734 51.734 55.032 -3.298 RESID 652 (A): CB 15.316 15.316 18.156 -2.840 RESID 652 (A): H 8.973 8.973 8.537 0.436 RESID 653 (Q): N 117.768 117.768 117.752 0.016 RESID 653 (Q): HA 4.477 4.477 4.309 0.168 RESID 653 (Q): C 177.388 177.388 178.809 -1.421 RESID 653 (Q): CA 56.060 56.060 58.275 -2.215 RESID 653 (Q): CB 26.769 26.769 28.762 -1.993 RESID 653 (Q): H 8.059 8.059 8.011 0.048 RESID 654 (Q): N 117.979 117.979 118.472 -0.493 RESID 654 (Q): HA 4.177 4.177 4.113 0.064 RESID 654 (Q): C 174.834 174.834 178.117 -3.283 RESID 654 (Q): CA 55.418 55.418 58.075 -2.657 RESID 654 (Q): CB 25.977 25.977 28.475 -2.498 RESID 654 (Q): H 7.495 7.495 7.825 -0.330 RESID 655 (V): N 110.080 110.080 117.577 -7.497 RESID 655 (V): HA 4.527 4.527 3.891 0.636 RESID 655 (V): C 173.369 173.369 177.298 -3.929 RESID 655 (V): CA 58.067 58.067 64.270 -6.203 RESID 655 (V): CB 28.184 28.184 32.231 -4.047 RESID 655 (V): H 7.197 7.197 8.040 -0.843 RESID 656 (G): N 107.089 107.089 106.017 1.072 RESID 656 (G): C 171.639 171.639 174.898 -3.259 RESID 656 (G): CA 43.311 43.311 44.760 -1.449 RESID 656 (G): H 7.541 7.541 7.818 -0.277 RESID 657 (I): N 121.266 121.266 120.383 0.883 RESID 657 (I): HA 4.134 4.134 4.134 -0.000 RESID 657 (I): C 171.885 171.885 175.310 -3.425 RESID 657 (I): CA 58.230 58.230 58.908 -0.678 RESID 657 (I): CB 35.191 35.191 38.212 -3.021 RESID 657 (I): H 7.633 7.633 8.088 -0.455 RESID 658 (E): N 127.252 127.252 120.732 6.520 RESID 658 (E): HA 4.203 4.203 4.542 -0.339 RESID 658 (E): C 175.316 175.316 177.000 -1.684 RESID 658 (E): CA 54.360 54.360 54.611 -0.251 RESID 658 (E): CB 27.610 27.610 32.718 -5.108 RESID 658 (E): H 8.690 8.690 8.191 0.499 RESID 659 (K): N 124.533 124.533 125.927 -1.394 RESID 659 (K): HA 3.788 3.788 3.754 0.034 RESID 659 (K): C 175.170 175.170 177.876 -2.706 RESID 659 (K): CA 58.171 58.171 60.525 -2.354 RESID 659 (K): CB 30.117 30.117 32.377 -2.260 RESID 659 (K): H 8.706 8.706 8.707 -0.001 RESID 660 (S): N 113.137 113.137 113.137 0.000 RESID 660 (S): HA 4.273 4.273 4.473 -0.200 RESID 660 (S): C 173.939 173.939 176.699 -2.760 RESID 660 (S): CA 58.350 58.350 61.503 -3.153 RESID 660 (S): CB 59.504 59.504 63.177 -3.673 RESID 660 (S): H 8.777 8.777 8.656 0.121 RESID 661 (N): N 119.986 119.986 121.162 -1.176 RESID 661 (N): HA 4.706 4.706 4.425 0.281 RESID 661 (N): C 174.516 174.516 177.242 -2.726 RESID 661 (N): CA 52.048 52.048 56.512 -4.464 RESID 661 (N): CB 36.743 36.743 38.573 -1.830 RESID 661 (N): H 7.486 7.486 8.652 -1.166 RESID 662 (I): N 120.639 120.639 119.898 0.741 RESID 662 (I): HA 3.446 3.446 3.755 -0.309 RESID 662 (I): C 174.252 174.252 177.977 -3.725 RESID 662 (I): CA 62.606 62.606 63.732 -1.126 RESID 662 (I): CB 34.423 34.423 36.830 -2.407 RESID 662 (I): H 7.999 7.999 8.143 -0.144 RESID 663 (E): N 117.706 117.706 120.674 -2.968 RESID 663 (E): HA 3.790 3.790 3.885 -0.095 RESID 663 (E): C 176.509 176.509 179.179 -2.670 RESID 663 (E): CA 57.708 57.708 60.401 -2.693 RESID 663 (E): CB 26.755 26.755 29.377 -2.622 RESID 663 (E): H 8.190 8.190 8.251 -0.061 RESID 664 (K): N 119.586 119.586 120.113 -0.527 RESID 664 (K): HA 4.053 4.053 4.069 -0.016 RESID 664 (K): C 175.941 175.941 178.940 -2.999 RESID 664 (K): CA 56.581 56.581 59.224 -2.643 RESID 664 (K): CB 29.823 29.823 32.193 -2.370 RESID 664 (K): H 7.590 7.590 8.249 -0.659 RESID 665 (L): N 119.756 119.756 122.013 -2.257 RESID 665 (L): HA 4.080 4.080 3.916 0.164 RESID 665 (L): C 176.700 176.700 179.103 -2.403 RESID 665 (L): CA 55.385 55.385 58.107 -2.722 RESID 665 (L): CB 39.192 39.192 41.781 -2.589 RESID 665 (L): H 8.075 8.075 8.419 -0.344 RESID 666 (L): N 118.788 118.788 118.328 0.460 RESID 666 (L): HA 3.764 3.764 3.803 -0.039 RESID 666 (L): C 176.484 176.484 179.309 -2.825 RESID 666 (L): CA 55.658 55.658 58.347 -2.689 RESID 666 (L): CB 38.611 38.611 40.467 -1.856 RESID 666 (L): H 8.550 8.550 8.472 0.078 RESID 667 (T): N 115.244 115.244 116.338 -1.094 RESID 667 (T): HA 3.839 3.839 4.004 -0.165 RESID 667 (T): C 173.740 173.740 176.102 -2.362 RESID 667 (T): CA 64.378 64.378 67.947 -3.569 RESID 667 (T): CB 65.748 65.748 68.209 -2.461 RESID 667 (T): H 7.662 7.662 8.209 -0.547 RESID 668 (D): N 122.862 122.862 122.257 0.605 RESID 668 (D): HA 4.383 4.383 4.362 0.021 RESID 668 (D): C 177.192 177.192 178.383 -1.191 RESID 668 (D): CA 55.131 55.131 57.371 -2.240 RESID 668 (D): CB 37.886 37.886 40.920 -3.034 RESID 668 (D): H 8.291 8.291 8.341 -0.050 RESID 669 (M): N 119.640 119.640 118.416 1.224 RESID 669 (M): HA 3.917 3.917 4.033 -0.116 RESID 669 (M): C 175.414 175.414 178.711 -3.297 RESID 669 (M): CA 57.234 57.234 59.579 -2.345 RESID 669 (M): CB 32.088 32.088 32.531 -0.443 RESID 669 (M): H 8.809 8.809 8.512 0.297 RESID 670 (R): N 122.614 122.614 118.053 4.561 RESID 670 (R): HA 4.517 4.517 4.544 -0.027 RESID 670 (R): C 177.928 177.928 179.225 -1.297 RESID 670 (R): CA 56.222 56.222 58.613 -2.391 RESID 670 (R): CB 27.304 27.304 29.963 -2.659 RESID 670 (R): H 8.450 8.450 8.551 -0.101 RESID 671 (K): N 121.976 121.976 119.523 2.453 RESID 671 (K): HA 4.113 4.113 4.231 -0.118 RESID 671 (K): C 176.143 176.143 178.435 -2.292 RESID 671 (K): CA 57.086 57.086 58.400 -1.314 RESID 671 (K): CB 29.504 29.504 32.726 -3.222 RESID 671 (K): H 8.609 8.609 8.282 0.327 RESID 672 (S): N 111.655 111.655 114.073 -2.418 RESID 672 (S): HA 4.469 4.469 4.435 0.034 RESID 672 (S): C 171.692 171.692 175.667 -3.975 RESID 672 (S): CA 56.790 56.790 59.602 -2.812 RESID 672 (S): CB 61.343 61.343 64.305 -2.962 RESID 672 (S): H 7.884 7.884 8.228 -0.344 RESID 673 (G): N 108.029 108.029 107.995 0.034 RESID 673 (G): C 171.492 171.492 175.076 -3.584 RESID 673 (G): CA 43.275 43.275 45.249 -1.974 RESID 673 (G): H 7.774 7.774 8.190 -0.416 RESID 674 (I): N 116.193 116.193 119.475 -3.282 RESID 674 (I): HA 4.101 4.101 3.984 0.117 RESID 674 (I): C 173.980 173.980 175.606 -1.626 RESID 674 (I): CA 60.242 60.242 63.603 -3.361 RESID 674 (I): CB 36.804 36.804 38.603 -1.800 RESID 674 (I): H 8.026 8.026 8.304 -0.278 RESID 675 (I): N 108.928 108.928 113.265 -4.337 RESID 675 (I): HA 5.358 5.358 4.909 0.449 RESID 675 (I): C 170.797 170.797 174.109 -3.312 RESID 675 (I): CA 56.024 56.024 58.506 -2.482 RESID 675 (I): CB 39.486 39.486 42.104 -2.618 RESID 675 (I): H 7.120 7.120 7.445 -0.325 RESID 676 (Y): N 118.062 118.062 115.285 2.777 RESID 676 (Y): HA 4.995 4.995 5.004 -0.009 RESID 676 (Y): C 170.020 170.020 173.805 -3.785 RESID 676 (Y): CA 52.893 52.893 55.864 -2.971 RESID 676 (Y): CB 38.516 38.516 40.976 -2.460 RESID 676 (Y): H 9.380 9.380 8.545 0.835 RESID 677 (E): N 123.578 123.578 122.758 0.820 RESID 677 (E): HA 3.826 3.826 3.911 -0.085 RESID 677 (E): C 172.146 172.146 175.805 -3.659 RESID 677 (E): CA 52.476 52.476 54.639 -2.163 RESID 677 (E): CB 26.612 26.612 28.272 -1.660 RESID 677 (E): H 8.951 8.951 8.985 -0.034 RESID 678 (A): N 133.220 133.220 128.505 4.715 RESID 678 (A): HA 4.041 4.041 4.213 -0.172 RESID 678 (A): C 175.219 175.219 177.591 -2.372 RESID 678 (A): CA 51.601 51.601 53.899 -2.298 RESID 678 (A): CB 16.599 16.599 19.522 -2.923 RESID 678 (A): H 7.912 7.912 8.169 -0.257 RESID 679 (K): N 115.687 115.687 115.108 0.579 RESID 679 (K): HA 4.435 4.435 4.777 -0.342 RESID 679 (K): CA 51.016 51.016 52.991 -1.975 RESID 679 (K): CB 30.995 30.995 34.727 -3.732 RESID 679 (K): H 8.215 8.215 7.759 0.456 RESID 680 (P): HA 4.019 4.019 4.202 -0.183 RESID 680 (P): C 174.504 174.504 177.005 -2.501 RESID 680 (P): CA 62.518 62.518 64.149 -1.631 RESID 680 (P): CB 28.315 28.315 31.728 -3.413 RESID 681 (E): N 118.851 118.851 117.435 1.416 RESID 681 (E): HA 3.438 3.438 4.034 -0.596 RESID 681 (E): C 172.890 172.890 175.454 -2.564 RESID 681 (E): CA 54.481 54.481 58.617 -4.136 RESID 681 (E): CB 24.789 24.789 28.977 -4.188 RESID 681 (E): H 10.003 10.003 8.739 1.264 RESID 682 (C): N 120.934 120.934 118.784 2.150 RESID 682 (C): HA 5.027 5.027 5.169 -0.142 RESID 682 (C): C 171.905 171.905 173.284 -1.379 RESID 682 (C): CA 54.244 54.244 57.862 -3.618 RESID 682 (C): CB 45.295 45.295 29.339 15.956 RESID 682 (C): H 7.860 7.860 7.942 -0.082 RESID 683 (Y): N 126.183 126.183 124.902 1.281 RESID 683 (Y): HA 5.224 5.224 5.342 -0.118 RESID 683 (Y): C 173.008 173.008 174.811 -1.803 RESID 683 (Y): CA 56.568 56.568 56.213 0.355 RESID 683 (Y): CB 40.952 40.952 41.771 -0.819 RESID 683 (Y): H 9.297 9.297 9.385 -0.088 RESID 684 (K): N 118.604 118.604 119.579 -0.975 RESID 684 (K): HA 4.437 4.437 4.707 -0.270 RESID 684 (K): C 171.628 171.628 174.952 -3.324 RESID 684 (K): CA 52.303 52.303 54.345 -2.042 RESID 684 (K): CB 34.677 34.677 36.337 -1.660 RESID 684 (K): H 8.630 8.630 8.925 -0.295 RESID 685 (K): N 122.869 122.869 124.305 -1.436 RESID 685 (K): HA 4.644 4.644 4.370 0.274 RESID 685 (K): C 173.337 173.337 175.323 -1.986 RESID 685 (K): CA 54.253 54.253 56.188 -1.935 RESID 685 (K): CB 30.927 30.927 33.576 -2.649 RESID 685 (K): H 8.969 8.969 8.448 0.521 N HA C CA CB H RESID 602 (H): ----- -0.372 -2.176 -1.972 -4.509 ----- RESID 603 (M): -1.041 -0.288 -0.600 -2.559 -3.245 -1.322 RESID 604 (G): 0.119 ----- -1.189 -2.351 ----- 0.121 RESID 605 (E): 2.066 -0.249 -2.451 -1.952 -4.186 -0.329 RESID 606 (S): -1.247 -0.062 -1.804 -2.087 -0.736 -0.304 RESID 607 (G): 0.692 ----- -2.762 -2.496 ----- 0.340 RESID 608 (K): -5.455 0.059 -1.772 -2.884 -1.112 -0.247 RESID 609 (I): -4.110 -0.080 -2.037 -2.123 -3.617 0.288 RESID 610 (D): -2.479 -0.017 -1.667 -3.096 -2.777 0.151 RESID 611 (I): 3.175 -0.136 -3.017 -2.983 -2.516 0.220 RESID 612 (D): 1.352 0.016 -3.273 -3.844 -1.201 -0.294 RESID 613 (T): 1.453 0.015 -2.203 -3.080 -2.377 -0.300 RESID 614 (I): 2.775 -0.008 -3.641 -2.049 -2.158 0.440 RESID 615 (M): 1.806 -0.214 -3.989 -4.815 -2.624 -0.233 RESID 616 (T): 0.060 -0.100 -3.259 -4.049 -2.602 -0.657 RESID 617 (G): 3.941 ----- -2.263 -2.642 ----- 0.593 RESID 618 (K): 0.071 -0.181 ----- -2.079 -5.172 -0.199 RESID 619 (P): ----- -0.106 -3.337 -2.438 -3.144 ----- RESID 620 (K): 2.016 0.035 -3.953 -2.995 -1.168 0.007 RESID 621 (S): -1.632 0.162 -2.809 -4.006 -2.093 0.212 RESID 622 (A): 0.287 0.161 -2.247 -2.757 -2.380 -0.333 RESID 623 (R): -0.291 -0.003 -2.850 -1.962 -2.005 -0.051 RESID 624 (E): -2.210 -0.109 -1.397 -2.262 -2.122 -0.155 RESID 625 (K): -0.399 -0.366 -3.787 -1.819 -1.996 -0.186 RESID 626 (M): -1.619 -0.217 -3.098 -1.918 -2.118 -0.171 RESID 627 (M): -1.249 0.002 -1.889 -2.653 -2.453 -0.346 RESID 628 (K): -0.625 -0.000 -3.600 -4.305 -3.751 0.276 RESID 629 (I): -0.719 -0.088 -3.462 -3.317 -4.092 0.019 RESID 630 (I): 3.902 -0.208 -3.849 -1.916 -2.690 0.193 RESID 631 (E): -1.641 0.030 -1.689 -2.846 -2.661 -0.101 RESID 632 (I): 1.367 -0.117 -2.492 -0.841 -0.503 -0.183 RESID 633 (I): 0.559 -0.216 -3.435 -2.146 -2.019 0.532 RESID 634 (D): -2.398 0.072 -1.905 -3.003 -2.998 0.223 RESID 635 (S): -0.752 -0.080 -1.508 -3.186 -3.025 -0.064 RESID 636 (L): 1.377 -0.012 -2.120 -3.302 -2.393 0.090 RESID 637 (A): -0.819 -0.271 -5.234 -4.258 -2.993 -0.100 RESID 638 (V): -0.869 0.043 -1.563 -2.357 -1.905 -1.218 RESID 639 (S): 0.543 -0.093 -1.294 -1.770 -2.872 -0.163 RESID 640 (S): -0.371 0.102 -2.939 -2.551 -3.231 0.382 RESID 641 (E): -2.430 -0.063 -2.560 -3.013 -2.785 -0.498 RESID 642 (C): -3.613 -0.297 -5.205 -4.901 9.815 0.099 RESID 643 (A): -0.042 0.222 -4.146 -3.471 -0.341 0.800 RESID 644 (K): 2.028 0.032 -0.576 -1.768 -1.282 0.905 RESID 645 (V): -2.974 0.005 -2.728 -0.039 -2.546 -0.777 RESID 646 (K): -2.504 0.079 -2.438 -3.138 -2.512 0.339 RESID 647 (D): -0.944 0.156 -3.055 -2.942 -2.091 -0.921 RESID 648 (I): 1.373 -0.243 -2.743 -2.255 -1.937 0.293 RESID 649 (L): -2.819 0.116 -2.376 -2.756 -2.032 -0.028 RESID 650 (K): -0.811 0.169 -1.772 -2.914 -2.353 -0.600 RESID 651 (E): -1.189 0.081 -2.076 -3.310 -1.329 -0.395 RESID 652 (A): -0.527 -0.076 -3.232 -3.298 -2.840 0.436 RESID 653 (Q): 0.016 0.168 -1.421 -2.215 -1.993 0.048 RESID 654 (Q): -0.493 0.064 -3.283 -2.657 -2.498 -0.330 RESID 655 (V): -7.497 0.636 -3.929 -6.203 -4.047 -0.843 RESID 656 (G): 1.072 ----- -3.259 -1.449 ----- -0.277 RESID 657 (I): 0.883 -0.000 -3.425 -0.678 -3.021 -0.455 RESID 658 (E): 6.520 -0.339 -1.684 -0.251 -5.108 0.499 RESID 659 (K): -1.394 0.034 -2.706 -2.354 -2.260 -0.001 RESID 660 (S): 0.000 -0.200 -2.760 -3.153 -3.673 0.121 RESID 661 (N): -1.176 0.281 -2.726 -4.464 -1.830 -1.166 RESID 662 (I): 0.741 -0.309 -3.725 -1.126 -2.407 -0.144 RESID 663 (E): -2.968 -0.095 -2.670 -2.693 -2.622 -0.061 RESID 664 (K): -0.527 -0.016 -2.999 -2.643 -2.370 -0.659 RESID 665 (L): -2.257 0.164 -2.403 -2.722 -2.589 -0.344 RESID 666 (L): 0.460 -0.039 -2.825 -2.689 -1.856 0.078 RESID 667 (T): -1.094 -0.165 -2.362 -3.569 -2.461 -0.547 RESID 668 (D): 0.605 0.021 -1.191 -2.240 -3.034 -0.050 RESID 669 (M): 1.224 -0.116 -3.297 -2.345 -0.443 0.297 RESID 670 (R): 4.561 -0.027 -1.297 -2.391 -2.659 -0.101 RESID 671 (K): 2.453 -0.118 -2.292 -1.314 -3.222 0.327 RESID 672 (S): -2.418 0.034 -3.975 -2.812 -2.962 -0.344 RESID 673 (G): 0.034 ----- -3.584 -1.974 ----- -0.416 RESID 674 (I): -3.282 0.117 -1.626 -3.361 -1.800 -0.278 RESID 675 (I): -4.337 0.449 -3.312 -2.482 -2.618 -0.325 RESID 676 (Y): 2.777 -0.009 -3.785 -2.971 -2.460 0.835 RESID 677 (E): 0.820 -0.085 -3.659 -2.163 -1.660 -0.034 RESID 678 (A): 4.715 -0.172 -2.372 -2.298 -2.923 -0.257 RESID 679 (K): 0.579 -0.342 ----- -1.975 -3.732 0.456 RESID 680 (P): ----- -0.183 -2.501 -1.631 -3.413 ----- RESID 681 (E): 1.416 -0.596 -2.564 -4.136 -4.188 1.264 RESID 682 (C): 2.150 -0.142 -1.379 -3.618 15.956 -0.082 RESID 683 (Y): 1.281 -0.118 -1.803 0.355 -0.819 -0.088 RESID 684 (K): -0.975 -0.270 -3.324 -2.042 -1.660 -0.295 RESID 685 (K): -1.436 0.274 -1.986 -1.935 -2.649 0.521 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 81 Average Difference: 0.177 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 90 Average Difference: 0.039 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 2.814 ppm Count: 82 Average Difference: 2.654 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 2.805 ppm Count: 85 Average Difference: 2.608 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 3.407 ppm Count: 80 Average Difference: 2.156 +/- 2.654 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 81 Average Difference: 0.072 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.444 0.031 RESID 601 (S): CA 55.508 55.508 58.308 -2.800 RESID 601 (S): CB 61.220 61.220 64.117 -2.897 RESID 602 (H): HA 4.616 4.616 4.741 -0.125 RESID 602 (H): C 172.320 172.320 174.359 -2.039 RESID 602 (H): CA 53.854 53.854 56.482 -2.628 RESID 602 (H): CB 28.083 28.083 30.776 -2.693 RESID 603 (M): N 121.862 121.862 117.436 4.426 RESID 603 (M): HA 4.425 4.425 4.871 -0.446 RESID 603 (M): C 173.948 173.948 176.052 -2.104 RESID 603 (M): CA 53.108 53.108 55.094 -1.986 RESID 603 (M): CB 30.049 30.049 36.293 -6.244 RESID 603 (M): H 8.394 8.394 8.033 0.361 RESID 604 (G): N 110.382 110.382 107.062 3.320 RESID 604 (G): C 171.590 171.590 174.306 -2.716 RESID 604 (G): CA 42.617 42.617 45.590 -2.973 RESID 604 (G): H 8.411 8.411 8.588 -0.177 RESID 605 (E): N 120.709 120.709 118.833 1.876 RESID 605 (E): HA 4.307 4.307 4.718 -0.411 RESID 605 (E): C 174.220 174.220 175.290 -1.070 RESID 605 (E): CA 53.966 53.966 55.843 -1.877 RESID 605 (E): CB 27.611 27.611 31.765 -4.154 RESID 605 (E): H 8.282 8.282 8.156 0.126 RESID 606 (S): N 116.679 116.679 114.755 1.924 RESID 606 (S): HA 4.405 4.405 4.649 -0.244 RESID 606 (S): C 172.455 172.455 174.088 -1.633 RESID 606 (S): CA 56.028 56.028 58.232 -2.204 RESID 606 (S): CB 61.039 61.039 64.983 -3.944 RESID 606 (S): H 8.420 8.420 8.404 0.016 RESID 607 (G): N 110.716 110.716 111.885 -1.169 RESID 607 (G): C 171.173 171.173 173.350 -2.177 RESID 607 (G): CA 42.641 42.641 45.121 -2.480 RESID 607 (G): H 8.386 8.386 8.702 -0.316 RESID 608 (K): N 120.785 120.785 118.292 2.493 RESID 608 (K): HA 4.339 4.339 4.430 -0.091 RESID 608 (K): C 173.673 173.673 176.301 -2.628 RESID 608 (K): CA 53.365 53.365 56.334 -2.969 RESID 608 (K): CB 30.531 30.531 32.773 -2.242 RESID 608 (K): H 8.008 8.008 8.315 -0.307 RESID 609 (I): N 122.404 122.404 123.412 -1.008 RESID 609 (I): HA 4.149 4.149 4.146 0.003 RESID 609 (I): C 172.675 172.675 176.109 -3.434 RESID 609 (I): CA 58.003 58.003 60.340 -2.337 RESID 609 (I): CB 36.204 36.204 37.311 -1.107 RESID 609 (I): H 8.186 8.186 7.813 0.373 RESID 610 (D): N 125.357 125.357 128.440 -3.083 RESID 610 (D): HA 4.703 4.703 4.649 0.054 RESID 610 (D): C 173.668 173.668 176.209 -2.541 RESID 610 (D): CA 50.702 50.702 53.839 -3.137 RESID 610 (D): CB 38.690 38.690 41.425 -2.736 RESID 610 (D): H 8.369 8.369 8.244 0.125 RESID 611 (I): N 122.494 122.494 120.108 2.386 RESID 611 (I): HA 3.909 3.909 3.898 0.011 RESID 611 (I): C 173.618 173.618 176.817 -3.199 RESID 611 (I): CA 60.040 60.040 64.078 -4.038 RESID 611 (I): CB 35.798 35.798 38.070 -2.272 RESID 611 (I): H 8.284 8.284 7.997 0.287 RESID 612 (D): N 121.440 121.440 120.410 1.030 RESID 612 (D): HA 4.434 4.434 4.387 0.047 RESID 612 (D): C 175.129 175.129 178.198 -3.069 RESID 612 (D): CA 53.766 53.766 58.070 -4.304 RESID 612 (D): CB 38.138 38.138 39.644 -1.506 RESID 612 (D): H 8.279 8.279 8.423 -0.144 RESID 613 (T): N 114.422 114.422 113.006 1.416 RESID 613 (T): HA 4.106 4.106 4.122 -0.016 RESID 613 (T): C 173.338 173.338 175.381 -2.043 RESID 613 (T): CA 61.545 61.545 64.929 -3.384 RESID 613 (T): CB 66.267 66.267 68.535 -2.268 RESID 613 (T): H 7.866 7.866 8.271 -0.405 RESID 614 (I): N 121.654 121.654 120.820 0.834 RESID 614 (I): HA 4.029 4.029 4.072 -0.043 RESID 614 (I): C 174.471 174.471 177.748 -3.277 RESID 614 (I): CA 60.173 60.173 62.732 -2.559 RESID 614 (I): CB 35.815 35.815 37.414 -1.599 RESID 614 (I): H 7.819 7.819 7.714 0.105 RESID 615 (M): N 119.713 119.713 117.639 2.074 RESID 615 (M): HA 4.478 4.478 4.707 -0.229 RESID 615 (M): C 174.075 174.075 177.994 -3.919 RESID 615 (M): CA 52.764 52.764 56.676 -3.913 RESID 615 (M): CB 29.337 29.337 31.657 -2.320 RESID 615 (M): H 8.188 8.188 8.258 -0.070 RESID 616 (T): N 114.770 114.770 114.525 0.245 RESID 616 (T): HA 4.099 4.099 4.226 -0.127 RESID 616 (T): C 172.535 172.535 175.805 -3.270 RESID 616 (T): CA 61.112 61.112 64.148 -3.036 RESID 616 (T): CB 66.617 66.617 69.303 -2.686 RESID 616 (T): H 7.722 7.722 8.278 -0.556 RESID 617 (G): N 111.384 111.384 106.477 4.907 RESID 617 (G): C 171.437 171.437 173.640 -2.203 RESID 617 (G): CA 42.442 42.442 45.239 -2.797 RESID 617 (G): H 8.431 8.431 7.856 0.575 RESID 618 (K): N 120.996 120.996 121.258 -0.262 RESID 618 (K): HA 4.667 4.667 4.869 -0.202 RESID 618 (K): CA 50.828 50.828 52.867 -2.039 RESID 618 (K): CB 29.477 29.477 33.801 -4.324 RESID 618 (K): H 7.821 7.821 7.944 -0.123 RESID 619 (P): HA 4.469 4.469 4.631 -0.162 RESID 619 (P): C 174.453 174.453 177.907 -3.454 RESID 619 (P): CA 60.192 60.192 62.534 -2.342 RESID 619 (P): CB 29.580 29.580 32.838 -3.258 RESID 620 (K): N 123.464 123.464 121.100 2.364 RESID 620 (K): HA 4.046 4.046 3.914 0.132 RESID 620 (K): C 174.895 174.895 178.759 -3.864 RESID 620 (K): CA 56.289 56.289 60.298 -4.009 RESID 620 (K): CB 30.454 30.454 31.835 -1.381 RESID 620 (K): H 8.728 8.728 8.779 -0.051 RESID 621 (S): N 113.921 113.921 114.935 -1.014 RESID 621 (S): HA 4.336 4.336 4.178 0.158 RESID 621 (S): C 173.149 173.149 176.057 -2.908 RESID 621 (S): CA 56.691 56.691 61.502 -4.811 RESID 621 (S): CB 60.689 60.689 62.378 -1.689 RESID 621 (S): H 8.531 8.531 8.236 0.295 RESID 622 (A): N 124.177 124.177 123.744 0.433 RESID 622 (A): HA 4.168 4.168 4.076 0.092 RESID 622 (A): C 176.804 176.804 178.968 -2.164 RESID 622 (A): CA 52.368 52.368 55.308 -2.940 RESID 622 (A): CB 15.854 15.854 18.319 -2.465 RESID 622 (A): H 7.835 7.835 8.301 -0.466 RESID 623 (R): N 118.263 118.263 118.621 -0.358 RESID 623 (R): HA 3.950 3.950 4.010 -0.060 RESID 623 (R): C 175.683 175.683 178.323 -2.640 RESID 623 (R): CA 57.163 57.163 58.903 -1.740 RESID 623 (R): CB 27.451 27.451 29.672 -2.221 RESID 623 (R): H 8.148 8.148 7.963 0.185 RESID 624 (E): N 117.953 117.953 120.990 -3.037 RESID 624 (E): HA 3.968 3.968 4.041 -0.073 RESID 624 (E): C 177.204 177.204 178.725 -1.521 RESID 624 (E): CA 56.857 56.857 59.316 -2.458 RESID 624 (E): CB 26.967 26.967 29.064 -2.097 RESID 624 (E): H 8.143 8.143 8.687 -0.544 RESID 625 (K): N 119.222 119.222 119.241 -0.019 RESID 625 (K): HA 3.857 3.857 3.983 -0.126 RESID 625 (K): C 175.480 175.480 179.423 -3.943 RESID 625 (K): CA 57.487 57.487 59.517 -2.030 RESID 625 (K): CB 30.663 30.663 32.444 -1.781 RESID 625 (K): H 7.772 7.772 7.957 -0.185 RESID 626 (M): N 117.883 117.883 118.826 -0.943 RESID 626 (M): HA 3.807 3.807 4.068 -0.261 RESID 626 (M): C 175.278 175.278 178.468 -3.190 RESID 626 (M): CA 57.782 57.782 59.653 -1.871 RESID 626 (M): CB 30.657 30.657 32.784 -2.127 RESID 626 (M): H 8.367 8.367 8.560 -0.193 RESID 627 (M): N 116.185 116.185 118.497 -2.312 RESID 627 (M): HA 4.152 4.152 4.128 0.024 RESID 627 (M): C 176.393 176.393 178.789 -2.396 RESID 627 (M): CA 55.359 55.359 58.011 -2.652 RESID 627 (M): CB 28.803 28.803 31.315 -2.512 RESID 627 (M): H 8.197 8.197 8.669 -0.472 RESID 628 (K): N 119.859 119.859 119.822 0.037 RESID 628 (K): HA 4.200 4.200 4.053 0.147 RESID 628 (K): C 175.885 175.885 179.301 -3.416 RESID 628 (K): CA 55.077 55.077 59.054 -3.978 RESID 628 (K): CB 28.531 28.531 32.293 -3.762 RESID 628 (K): H 7.700 7.700 7.922 -0.222 RESID 629 (I): N 119.001 119.001 119.898 -0.897 RESID 629 (I): HA 3.548 3.548 3.649 -0.101 RESID 629 (I): C 174.891 174.891 178.046 -3.155 RESID 629 (I): CA 62.265 62.265 65.494 -3.229 RESID 629 (I): CB 33.849 33.849 37.971 -4.122 RESID 629 (I): H 7.970 7.970 8.311 -0.341 RESID 630 (I): N 120.737 120.737 115.462 5.275 RESID 630 (I): HA 3.467 3.467 3.725 -0.258 RESID 630 (I): C 173.875 173.875 177.462 -3.587 RESID 630 (I): CA 62.754 62.754 64.821 -2.067 RESID 630 (I): CB 34.277 34.277 37.025 -2.748 RESID 630 (I): H 8.213 8.213 8.329 -0.116 RESID 631 (E): N 119.546 119.546 120.842 -1.296 RESID 631 (E): HA 4.065 4.065 4.246 -0.181 RESID 631 (E): C 177.300 177.300 178.911 -1.611 RESID 631 (E): CA 56.980 56.980 58.848 -1.868 RESID 631 (E): CB 26.993 26.993 30.454 -3.461 RESID 631 (E): H 7.742 7.742 7.679 0.063 RESID 632 (I): N 121.547 121.547 120.927 0.620 RESID 632 (I): HA 3.683 3.683 3.781 -0.098 RESID 632 (I): C 175.454 175.454 178.303 -2.849 RESID 632 (I): CA 62.656 62.656 64.188 -1.532 RESID 632 (I): CB 35.830 35.830 36.674 -0.844 RESID 632 (I): H 8.013 8.013 8.282 -0.269 RESID 633 (I): N 121.605 121.605 120.397 1.208 RESID 633 (I): HA 3.335 3.335 3.612 -0.277 RESID 633 (I): C 174.558 174.558 177.998 -3.440 RESID 633 (I): CA 63.919 63.919 65.827 -1.908 RESID 633 (I): CB 35.284 35.284 37.522 -2.238 RESID 633 (I): H 8.594 8.594 8.336 0.258 RESID 634 (D): N 118.706 118.706 120.613 -1.907 RESID 634 (D): HA 4.435 4.435 4.319 0.116 RESID 634 (D): C 176.574 176.574 178.688 -2.114 RESID 634 (D): CA 54.571 54.571 58.171 -3.600 RESID 634 (D): CB 37.914 37.914 40.826 -2.912 RESID 634 (D): H 8.724 8.724 7.927 0.797 RESID 635 (S): N 114.064 114.064 115.612 -1.548 RESID 635 (S): HA 4.232 4.232 4.271 -0.039 RESID 635 (S): C 174.487 174.487 177.069 -2.582 RESID 635 (S): CA 58.540 58.540 61.422 -2.882 RESID 635 (S): CB 60.319 60.319 63.154 -2.835 RESID 635 (S): H 7.992 7.992 8.096 -0.104 RESID 636 (L): N 122.493 122.493 121.928 0.565 RESID 636 (L): HA 4.254 4.254 4.047 0.207 RESID 636 (L): C 176.194 176.194 178.626 -2.432 RESID 636 (L): CA 54.095 54.095 57.956 -3.861 RESID 636 (L): CB 39.706 39.706 41.252 -1.546 RESID 636 (L): H 8.169 8.169 8.565 -0.396 RESID 637 (A): N 121.891 121.891 120.477 1.414 RESID 637 (A): HA 4.089 4.089 4.305 -0.216 RESID 637 (A): C 175.131 175.131 179.095 -3.964 RESID 637 (A): CA 50.336 50.336 54.152 -3.816 RESID 637 (A): CB 15.488 15.488 18.489 -3.001 RESID 637 (A): H 8.482 8.482 7.969 0.513 RESID 638 (V): N 117.140 117.140 117.143 -0.003 RESID 638 (V): HA 3.935 3.935 3.832 0.103 RESID 638 (V): C 174.712 174.712 177.613 -2.901 RESID 638 (V): CA 62.001 62.001 64.792 -2.791 RESID 638 (V): CB 29.351 29.351 32.167 -2.816 RESID 638 (V): H 7.291 7.291 8.049 -0.758 RESID 639 (S): N 114.143 114.143 114.657 -0.514 RESID 639 (S): HA 4.481 4.481 4.415 0.066 RESID 639 (S): C 172.122 172.122 174.206 -2.084 RESID 639 (S): CA 56.002 56.002 60.882 -4.880 RESID 639 (S): CB 60.921 60.921 63.752 -2.831 RESID 639 (S): H 7.918 7.918 8.023 -0.105 RESID 640 (S): N 115.370 115.370 113.606 1.764 RESID 640 (S): HA 4.711 4.711 4.690 0.021 RESID 640 (S): C 171.185 171.185 173.797 -2.612 RESID 640 (S): CA 55.009 55.009 57.081 -2.072 RESID 640 (S): CB 61.974 61.974 63.982 -2.008 RESID 640 (S): H 7.765 7.765 7.792 -0.027 RESID 641 (E): N 119.994 119.994 120.360 -0.366 RESID 641 (E): HA 4.044 4.044 4.161 -0.117 RESID 641 (E): C 173.167 173.167 175.774 -2.607 RESID 641 (E): CA 56.651 56.651 59.042 -2.391 RESID 641 (E): CB 27.484 27.484 29.915 -2.431 RESID 641 (E): H 8.363 8.363 8.644 -0.281 RESID 642 (C): N 110.257 110.257 111.421 -1.164 RESID 642 (C): HA 4.459 4.459 4.572 -0.113 RESID 642 (C): C 168.058 168.058 173.054 -4.996 RESID 642 (C): CA 50.946 50.946 55.721 -4.775 RESID 642 (C): CB 41.361 41.361 31.302 10.059 RESID 642 (C): H 7.881 7.881 7.285 0.596 RESID 643 (A): N 123.922 123.922 123.880 0.042 RESID 643 (A): HA 4.638 4.638 4.445 0.193 RESID 643 (A): C 172.517 172.517 176.984 -4.467 RESID 643 (A): CA 47.620 47.620 51.178 -3.558 RESID 643 (A): CB 19.444 19.444 18.560 0.884 RESID 643 (A): H 9.787 9.787 8.841 0.946 RESID 644 (K): N 128.479 128.479 126.731 1.748 RESID 644 (K): HA 4.511 4.511 4.302 0.209 RESID 644 (K): C 176.945 176.945 177.419 -0.474 RESID 644 (K): CA 54.338 54.338 56.705 -2.367 RESID 644 (K): CB 29.942 29.942 31.626 -1.684 RESID 644 (K): H 9.809 9.809 8.408 1.401 RESID 645 (V): N 124.257 124.257 126.173 -1.916 RESID 645 (V): HA 3.648 3.648 3.569 0.079 RESID 645 (V): C 173.996 173.996 177.407 -3.411 RESID 645 (V): CA 64.862 64.862 66.127 -1.265 RESID 645 (V): CB 29.201 29.201 31.017 -1.816 RESID 645 (V): H 8.458 8.458 9.097 -0.639 RESID 646 (K): N 117.598 117.598 120.083 -2.485 RESID 646 (K): HA 4.007 4.007 3.915 0.092 RESID 646 (K): C 176.047 176.047 179.010 -2.963 RESID 646 (K): CA 57.245 57.245 60.022 -2.777 RESID 646 (K): CB 29.398 29.398 31.755 -2.357 RESID 646 (K): H 8.706 8.706 8.414 0.292 RESID 647 (D): N 119.229 119.229 119.842 -0.613 RESID 647 (D): HA 4.618 4.618 4.508 0.110 RESID 647 (D): C 175.211 175.211 178.381 -3.170 RESID 647 (D): CA 54.323 54.323 57.035 -2.712 RESID 647 (D): CB 38.738 38.738 40.703 -1.965 RESID 647 (D): H 7.012 7.012 7.964 -0.952 RESID 648 (I): N 121.939 121.939 120.949 0.990 RESID 648 (I): HA 3.381 3.381 3.587 -0.206 RESID 648 (I): C 175.243 175.243 177.995 -2.752 RESID 648 (I): CA 63.041 63.041 65.395 -2.354 RESID 648 (I): CB 35.962 35.962 37.816 -1.854 RESID 648 (I): H 8.152 8.152 7.613 0.539 RESID 649 (L): N 117.310 117.310 119.623 -2.313 RESID 649 (L): HA 3.873 3.873 3.767 0.106 RESID 649 (L): C 176.439 176.439 178.832 -2.393 RESID 649 (L): CA 55.885 55.885 58.420 -2.535 RESID 649 (L): CB 39.306 39.306 41.301 -1.995 RESID 649 (L): H 8.638 8.638 8.615 0.023 RESID 650 (K): N 118.810 118.810 119.623 -0.813 RESID 650 (K): HA 4.046 4.046 3.870 0.176 RESID 650 (K): C 176.801 176.801 178.774 -1.973 RESID 650 (K): CA 57.051 57.051 59.789 -2.738 RESID 650 (K): CB 30.064 30.064 32.223 -2.159 RESID 650 (K): H 7.296 7.296 7.878 -0.582 RESID 651 (E): N 117.713 117.713 118.615 -0.902 RESID 651 (E): HA 4.108 4.108 4.030 0.078 RESID 651 (E): C 176.903 176.903 179.136 -2.233 RESID 651 (E): CA 55.810 55.810 58.848 -3.038 RESID 651 (E): CB 27.448 27.448 29.019 -1.571 RESID 651 (E): H 8.036 8.036 8.303 -0.267 RESID 652 (A): N 121.206 121.206 123.110 -1.904 RESID 652 (A): HA 3.998 3.998 3.892 0.106 RESID 652 (A): C 176.766 176.766 179.537 -2.771 RESID 652 (A): CA 51.734 51.734 55.381 -3.647 RESID 652 (A): CB 15.316 15.316 18.084 -2.768 RESID 652 (A): H 8.973 8.973 8.704 0.269 RESID 653 (Q): N 117.768 117.768 117.896 -0.128 RESID 653 (Q): HA 4.477 4.477 4.284 0.193 RESID 653 (Q): C 177.388 177.388 179.024 -1.636 RESID 653 (Q): CA 56.060 56.060 58.635 -2.575 RESID 653 (Q): CB 26.769 26.769 28.482 -1.713 RESID 653 (Q): H 8.059 8.059 8.255 -0.196 RESID 654 (Q): N 117.979 117.979 118.275 -0.296 RESID 654 (Q): HA 4.177 4.177 4.097 0.080 RESID 654 (Q): C 174.834 174.834 178.521 -3.687 RESID 654 (Q): CA 55.418 55.418 58.045 -2.627 RESID 654 (Q): CB 25.977 25.977 28.585 -2.608 RESID 654 (Q): H 7.495 7.495 8.107 -0.612 RESID 655 (V): N 110.080 110.080 117.247 -7.167 RESID 655 (V): HA 4.527 4.527 3.862 0.665 RESID 655 (V): C 173.369 173.369 176.433 -3.064 RESID 655 (V): CA 58.067 58.067 64.272 -6.205 RESID 655 (V): CB 28.184 28.184 32.456 -4.271 RESID 655 (V): H 7.197 7.197 8.146 -0.949 RESID 656 (G): N 107.089 107.089 107.831 -0.742 RESID 656 (G): C 171.639 171.639 173.124 -1.485 RESID 656 (G): CA 43.311 43.311 44.724 -1.413 RESID 656 (G): H 7.541 7.541 7.776 -0.235 RESID 657 (I): N 121.266 121.266 118.676 2.590 RESID 657 (I): HA 4.134 4.134 4.397 -0.263 RESID 657 (I): C 171.885 171.885 173.977 -2.092 RESID 657 (I): CA 58.230 58.230 59.432 -1.202 RESID 657 (I): CB 35.191 35.191 41.857 -6.666 RESID 657 (I): H 7.633 7.633 7.686 -0.053 RESID 658 (E): N 127.252 127.252 124.386 2.866 RESID 658 (E): HA 4.203 4.203 4.555 -0.352 RESID 658 (E): C 175.316 175.316 177.983 -2.667 RESID 658 (E): CA 54.360 54.360 55.310 -0.950 RESID 658 (E): CB 27.610 27.610 30.647 -3.037 RESID 658 (E): H 8.690 8.690 8.681 0.009 RESID 659 (K): N 124.533 124.533 128.024 -3.491 RESID 659 (K): HA 3.788 3.788 3.829 -0.041 RESID 659 (K): C 175.170 175.170 178.240 -3.070 RESID 659 (K): CA 58.171 58.171 59.966 -1.795 RESID 659 (K): CB 30.117 30.117 31.870 -1.753 RESID 659 (K): H 8.706 8.706 9.235 -0.529 RESID 660 (S): N 113.137 113.137 115.907 -2.770 RESID 660 (S): HA 4.273 4.273 4.134 0.139 RESID 660 (S): C 173.939 173.939 176.653 -2.714 RESID 660 (S): CA 58.350 58.350 61.716 -3.366 RESID 660 (S): CB 59.504 59.504 62.685 -3.181 RESID 660 (S): H 8.777 8.777 8.538 0.239 RESID 661 (N): N 119.986 119.986 120.911 -0.925 RESID 661 (N): HA 4.706 4.706 4.470 0.236 RESID 661 (N): C 174.516 174.516 177.511 -2.995 RESID 661 (N): CA 52.048 52.048 56.329 -4.281 RESID 661 (N): CB 36.743 36.743 38.614 -1.871 RESID 661 (N): H 7.486 7.486 8.045 -0.559 RESID 662 (I): N 120.639 120.639 120.873 -0.234 RESID 662 (I): HA 3.446 3.446 3.637 -0.191 RESID 662 (I): C 174.252 174.252 177.788 -3.536 RESID 662 (I): CA 62.606 62.606 65.574 -2.968 RESID 662 (I): CB 34.423 34.423 37.821 -3.398 RESID 662 (I): H 7.999 7.999 7.761 0.238 RESID 663 (E): N 117.706 117.706 119.782 -2.076 RESID 663 (E): HA 3.790 3.790 4.008 -0.218 RESID 663 (E): C 176.509 176.509 178.984 -2.475 RESID 663 (E): CA 57.708 57.708 59.808 -2.100 RESID 663 (E): CB 26.755 26.755 29.246 -2.491 RESID 663 (E): H 8.190 8.190 8.648 -0.458 RESID 664 (K): N 119.586 119.586 120.433 -0.847 RESID 664 (K): HA 4.053 4.053 4.115 -0.062 RESID 664 (K): C 175.941 175.941 179.012 -3.071 RESID 664 (K): CA 56.581 56.581 59.375 -2.794 RESID 664 (K): CB 29.823 29.823 32.192 -2.369 RESID 664 (K): H 7.590 7.590 8.112 -0.522 RESID 665 (L): N 119.756 119.756 121.171 -1.415 RESID 665 (L): HA 4.080 4.080 4.029 0.051 RESID 665 (L): C 176.700 176.700 179.062 -2.362 RESID 665 (L): CA 55.385 55.385 57.677 -2.292 RESID 665 (L): CB 39.192 39.192 41.916 -2.724 RESID 665 (L): H 8.075 8.075 8.190 -0.115 RESID 666 (L): N 118.788 118.788 119.820 -1.032 RESID 666 (L): HA 3.764 3.764 3.784 -0.020 RESID 666 (L): C 176.484 176.484 178.960 -2.476 RESID 666 (L): CA 55.658 55.658 58.422 -2.764 RESID 666 (L): CB 38.611 38.611 41.127 -2.516 RESID 666 (L): H 8.550 8.550 8.758 -0.208 RESID 667 (T): N 115.244 115.244 115.760 -0.516 RESID 667 (T): HA 3.839 3.839 3.984 -0.145 RESID 667 (T): C 173.740 173.740 176.274 -2.534 RESID 667 (T): CA 64.378 64.378 67.642 -3.264 RESID 667 (T): CB 65.748 65.748 68.095 -2.347 RESID 667 (T): H 7.662 7.662 8.107 -0.445 RESID 668 (D): N 122.862 122.862 122.804 0.058 RESID 668 (D): HA 4.383 4.383 4.341 0.042 RESID 668 (D): C 177.192 177.192 178.703 -1.511 RESID 668 (D): CA 55.131 55.131 57.373 -2.242 RESID 668 (D): CB 37.886 37.886 40.920 -3.034 RESID 668 (D): H 8.291 8.291 8.375 -0.084 RESID 669 (M): N 119.640 119.640 118.643 0.997 RESID 669 (M): HA 3.917 3.917 4.131 -0.214 RESID 669 (M): C 175.414 175.414 178.672 -3.258 RESID 669 (M): CA 57.234 57.234 59.528 -2.293 RESID 669 (M): CB 32.088 32.088 32.645 -0.557 RESID 669 (M): H 8.809 8.809 8.514 0.295 RESID 670 (R): N 122.614 122.614 118.505 4.109 RESID 670 (R): HA 4.517 4.517 4.474 0.043 RESID 670 (R): C 177.928 177.928 179.016 -1.088 RESID 670 (R): CA 56.222 56.222 58.563 -2.341 RESID 670 (R): CB 27.304 27.304 29.925 -2.621 RESID 670 (R): H 8.450 8.450 8.546 -0.096 RESID 671 (K): N 121.976 121.976 119.838 2.138 RESID 671 (K): HA 4.113 4.113 4.222 -0.109 RESID 671 (K): C 176.143 176.143 178.346 -2.203 RESID 671 (K): CA 57.086 57.086 58.492 -1.406 RESID 671 (K): CB 29.504 29.504 32.763 -3.259 RESID 671 (K): H 8.609 8.609 8.397 0.212 RESID 672 (S): N 111.655 111.655 112.968 -1.313 RESID 672 (S): HA 4.469 4.469 4.444 0.025 RESID 672 (S): C 171.692 171.692 175.168 -3.476 RESID 672 (S): CA 56.790 56.790 59.789 -2.999 RESID 672 (S): CB 61.343 61.343 64.260 -2.917 RESID 672 (S): H 7.884 7.884 8.225 -0.341 RESID 673 (G): N 108.029 108.029 107.843 0.186 RESID 673 (G): C 171.492 171.492 174.970 -3.478 RESID 673 (G): CA 43.275 43.275 45.286 -2.011 RESID 673 (G): H 7.774 7.774 8.076 -0.302 RESID 674 (I): N 116.193 116.193 119.780 -3.587 RESID 674 (I): HA 4.101 4.101 4.122 -0.021 RESID 674 (I): C 173.980 173.980 175.820 -1.840 RESID 674 (I): CA 60.242 60.242 63.536 -3.294 RESID 674 (I): CB 36.804 36.804 38.922 -2.118 RESID 674 (I): H 8.026 8.026 8.284 -0.258 RESID 675 (I): N 108.928 108.928 113.618 -4.690 RESID 675 (I): HA 5.358 5.358 5.120 0.238 RESID 675 (I): C 170.797 170.797 174.234 -3.437 RESID 675 (I): CA 56.024 56.024 58.800 -2.776 RESID 675 (I): CB 39.486 39.486 42.186 -2.700 RESID 675 (I): H 7.120 7.120 7.528 -0.408 RESID 676 (Y): N 118.062 118.062 116.436 1.626 RESID 676 (Y): HA 4.995 4.995 5.071 -0.076 RESID 676 (Y): C 170.020 170.020 173.447 -3.427 RESID 676 (Y): CA 52.893 52.893 55.907 -3.014 RESID 676 (Y): CB 38.516 38.516 41.151 -2.635 RESID 676 (Y): H 9.380 9.380 8.911 0.469 RESID 677 (E): N 123.578 123.578 122.031 1.547 RESID 677 (E): HA 3.826 3.826 3.325 0.501 RESID 677 (E): C 172.146 172.146 175.211 -3.065 RESID 677 (E): CA 52.476 52.476 55.580 -3.104 RESID 677 (E): CB 26.612 26.612 28.170 -1.558 RESID 677 (E): H 8.951 8.951 8.476 0.475 RESID 678 (A): N 133.220 133.220 129.693 3.527 RESID 678 (A): HA 4.041 4.041 4.222 -0.181 RESID 678 (A): C 175.219 175.219 177.654 -2.435 RESID 678 (A): CA 51.601 51.601 53.738 -2.137 RESID 678 (A): CB 16.599 16.599 19.160 -2.561 RESID 678 (A): H 7.912 7.912 7.683 0.229 RESID 679 (K): N 115.687 115.687 116.537 -0.850 RESID 679 (K): HA 4.435 4.435 4.700 -0.265 RESID 679 (K): CA 51.016 51.016 53.040 -2.024 RESID 679 (K): CB 30.995 30.995 33.704 -2.709 RESID 679 (K): H 8.215 8.215 7.622 0.593 RESID 680 (P): HA 4.019 4.019 4.448 -0.429 RESID 680 (P): C 174.504 174.504 178.037 -3.533 RESID 680 (P): CA 62.518 62.518 63.665 -1.147 RESID 680 (P): CB 28.315 28.315 31.478 -3.163 RESID 681 (E): N 118.851 118.851 119.735 -0.884 RESID 681 (E): HA 3.438 3.438 3.965 -0.527 RESID 681 (E): C 172.890 172.890 174.927 -2.037 RESID 681 (E): CA 54.481 54.481 58.532 -4.051 RESID 681 (E): CB 24.789 24.789 27.831 -3.042 RESID 681 (E): H 10.003 10.003 9.818 0.185 RESID 682 (C): N 120.934 120.934 117.921 3.013 RESID 682 (C): HA 5.027 5.027 5.122 -0.095 RESID 682 (C): C 171.905 171.905 174.091 -2.186 RESID 682 (C): CA 54.244 54.244 57.978 -3.734 RESID 682 (C): CB 45.295 45.295 28.509 16.786 RESID 682 (C): H 7.860 7.860 8.104 -0.244 RESID 683 (Y): N 126.183 126.183 124.806 1.377 RESID 683 (Y): HA 5.224 5.224 4.855 0.369 RESID 683 (Y): C 173.008 173.008 174.752 -1.744 RESID 683 (Y): CA 56.568 56.568 57.727 -1.159 RESID 683 (Y): CB 40.952 40.952 40.791 0.161 RESID 683 (Y): H 9.297 9.297 9.328 -0.031 RESID 684 (K): N 118.604 118.604 118.958 -0.354 RESID 684 (K): HA 4.437 4.437 4.707 -0.270 RESID 684 (K): C 171.628 171.628 175.228 -3.600 RESID 684 (K): CA 52.303 52.303 53.605 -1.302 RESID 684 (K): CB 34.677 34.677 36.525 -1.848 RESID 684 (K): H 8.630 8.630 8.749 -0.119 RESID 685 (K): N 122.869 122.869 124.661 -1.792 RESID 685 (K): HA 4.644 4.644 4.269 0.375 RESID 685 (K): C 173.337 173.337 177.168 -3.831 RESID 685 (K): CA 54.253 54.253 57.062 -2.809 RESID 685 (K): CB 30.927 30.927 33.087 -2.160 RESID 685 (K): H 8.969 8.969 8.571 0.398 N HA C CA CB H RESID 602 (H): ----- -0.125 -2.039 -2.628 -2.693 ----- RESID 603 (M): 4.426 -0.446 -2.104 -1.986 -6.244 0.361 RESID 604 (G): 3.320 ----- -2.716 -2.973 ----- -0.177 RESID 605 (E): 1.876 -0.411 -1.070 -1.877 -4.154 0.126 RESID 606 (S): 1.924 -0.244 -1.633 -2.204 -3.944 0.016 RESID 607 (G): -1.169 ----- -2.177 -2.480 ----- -0.316 RESID 608 (K): 2.493 -0.091 -2.628 -2.969 -2.242 -0.307 RESID 609 (I): -1.008 0.003 -3.434 -2.337 -1.107 0.373 RESID 610 (D): -3.083 0.054 -2.541 -3.137 -2.736 0.125 RESID 611 (I): 2.386 0.011 -3.199 -4.038 -2.272 0.287 RESID 612 (D): 1.030 0.047 -3.069 -4.304 -1.506 -0.144 RESID 613 (T): 1.416 -0.016 -2.043 -3.384 -2.268 -0.405 RESID 614 (I): 0.834 -0.043 -3.277 -2.559 -1.599 0.105 RESID 615 (M): 2.074 -0.229 -3.919 -3.913 -2.320 -0.070 RESID 616 (T): 0.245 -0.127 -3.270 -3.036 -2.686 -0.556 RESID 617 (G): 4.907 ----- -2.203 -2.797 ----- 0.575 RESID 618 (K): -0.262 -0.202 ----- -2.039 -4.324 -0.123 RESID 619 (P): ----- -0.162 -3.454 -2.342 -3.258 ----- RESID 620 (K): 2.364 0.132 -3.864 -4.009 -1.381 -0.051 RESID 621 (S): -1.014 0.158 -2.908 -4.811 -1.689 0.295 RESID 622 (A): 0.433 0.092 -2.164 -2.940 -2.465 -0.466 RESID 623 (R): -0.358 -0.060 -2.640 -1.740 -2.221 0.185 RESID 624 (E): -3.037 -0.073 -1.521 -2.458 -2.097 -0.544 RESID 625 (K): -0.019 -0.126 -3.943 -2.030 -1.781 -0.185 RESID 626 (M): -0.943 -0.261 -3.190 -1.871 -2.127 -0.193 RESID 627 (M): -2.312 0.024 -2.396 -2.652 -2.512 -0.472 RESID 628 (K): 0.037 0.147 -3.416 -3.978 -3.762 -0.222 RESID 629 (I): -0.897 -0.101 -3.155 -3.229 -4.122 -0.341 RESID 630 (I): 5.275 -0.258 -3.587 -2.067 -2.748 -0.116 RESID 631 (E): -1.296 -0.181 -1.611 -1.868 -3.461 0.063 RESID 632 (I): 0.620 -0.098 -2.849 -1.532 -0.844 -0.269 RESID 633 (I): 1.208 -0.277 -3.440 -1.908 -2.238 0.258 RESID 634 (D): -1.907 0.116 -2.114 -3.600 -2.912 0.797 RESID 635 (S): -1.548 -0.039 -2.582 -2.882 -2.835 -0.104 RESID 636 (L): 0.565 0.207 -2.432 -3.861 -1.546 -0.396 RESID 637 (A): 1.414 -0.216 -3.964 -3.816 -3.001 0.513 RESID 638 (V): -0.003 0.103 -2.901 -2.791 -2.816 -0.758 RESID 639 (S): -0.514 0.066 -2.084 -4.880 -2.831 -0.105 RESID 640 (S): 1.764 0.021 -2.612 -2.072 -2.008 -0.027 RESID 641 (E): -0.366 -0.117 -2.607 -2.391 -2.431 -0.281 RESID 642 (C): -1.164 -0.113 -4.996 -4.775 10.059 0.596 RESID 643 (A): 0.042 0.193 -4.467 -3.558 0.884 0.946 RESID 644 (K): 1.748 0.209 -0.474 -2.367 -1.684 1.401 RESID 645 (V): -1.916 0.079 -3.411 -1.265 -1.816 -0.639 RESID 646 (K): -2.485 0.092 -2.963 -2.777 -2.357 0.292 RESID 647 (D): -0.613 0.110 -3.170 -2.712 -1.965 -0.952 RESID 648 (I): 0.990 -0.206 -2.752 -2.354 -1.854 0.539 RESID 649 (L): -2.313 0.106 -2.393 -2.535 -1.995 0.023 RESID 650 (K): -0.813 0.176 -1.973 -2.738 -2.159 -0.582 RESID 651 (E): -0.902 0.078 -2.233 -3.038 -1.571 -0.267 RESID 652 (A): -1.904 0.106 -2.771 -3.647 -2.768 0.269 RESID 653 (Q): -0.128 0.193 -1.636 -2.575 -1.713 -0.196 RESID 654 (Q): -0.296 0.080 -3.687 -2.627 -2.608 -0.612 RESID 655 (V): -7.167 0.665 -3.064 -6.205 -4.271 -0.949 RESID 656 (G): -0.742 ----- -1.485 -1.413 ----- -0.235 RESID 657 (I): 2.590 -0.263 -2.092 -1.202 -6.666 -0.053 RESID 658 (E): 2.866 -0.352 -2.667 -0.950 -3.037 0.009 RESID 659 (K): -3.491 -0.041 -3.070 -1.795 -1.753 -0.529 RESID 660 (S): -2.770 0.139 -2.714 -3.366 -3.181 0.239 RESID 661 (N): -0.925 0.236 -2.995 -4.281 -1.871 -0.559 RESID 662 (I): -0.234 -0.191 -3.536 -2.968 -3.398 0.238 RESID 663 (E): -2.076 -0.218 -2.475 -2.100 -2.491 -0.458 RESID 664 (K): -0.847 -0.062 -3.071 -2.794 -2.369 -0.522 RESID 665 (L): -1.415 0.051 -2.362 -2.292 -2.724 -0.115 RESID 666 (L): -1.032 -0.020 -2.476 -2.764 -2.516 -0.208 RESID 667 (T): -0.516 -0.145 -2.534 -3.264 -2.347 -0.445 RESID 668 (D): 0.058 0.042 -1.511 -2.242 -3.034 -0.084 RESID 669 (M): 0.997 -0.214 -3.258 -2.293 -0.557 0.295 RESID 670 (R): 4.109 0.043 -1.088 -2.341 -2.621 -0.096 RESID 671 (K): 2.138 -0.109 -2.203 -1.406 -3.259 0.212 RESID 672 (S): -1.313 0.025 -3.476 -2.999 -2.917 -0.341 RESID 673 (G): 0.186 ----- -3.478 -2.011 ----- -0.302 RESID 674 (I): -3.587 -0.021 -1.840 -3.294 -2.118 -0.258 RESID 675 (I): -4.690 0.238 -3.437 -2.776 -2.700 -0.408 RESID 676 (Y): 1.626 -0.076 -3.427 -3.014 -2.635 0.469 RESID 677 (E): 1.547 0.501 -3.065 -3.104 -1.558 0.475 RESID 678 (A): 3.527 -0.181 -2.435 -2.137 -2.561 0.229 RESID 679 (K): -0.850 -0.265 ----- -2.024 -2.709 0.593 RESID 680 (P): ----- -0.429 -3.533 -1.147 -3.163 ----- RESID 681 (E): -0.884 -0.527 -2.037 -4.051 -3.042 0.185 RESID 682 (C): 3.013 -0.095 -2.186 -3.734 16.786 -0.244 RESID 683 (Y): 1.377 0.369 -1.744 -1.159 0.161 -0.031 RESID 684 (K): -0.354 -0.270 -3.600 -1.302 -1.848 -0.119 RESID 685 (K): -1.792 0.375 -3.831 -2.809 -2.160 0.398 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 81 Average Difference: -0.006 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 90 Average Difference: 0.023 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 2.851 ppm Count: 82 Average Difference: 2.736 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 2.906 ppm Count: 85 Average Difference: 2.746 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 3.469 ppm Count: 80 Average Difference: 2.102 +/- 2.777 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 81 Average Difference: 0.054 +/- 0.420 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.341 0.134 RESID 601 (S): CA 55.508 55.508 58.515 -3.007 RESID 601 (S): CB 61.220 61.220 62.354 -1.134 RESID 602 (H): HA 4.616 4.616 4.569 0.047 RESID 602 (H): C 172.320 172.320 176.433 -4.113 RESID 602 (H): CA 53.854 53.854 55.339 -1.484 RESID 602 (H): CB 28.083 28.083 30.588 -2.505 RESID 603 (M): N 121.862 121.862 120.469 1.393 RESID 603 (M): HA 4.425 4.425 4.484 -0.059 RESID 603 (M): C 173.948 173.948 176.367 -2.419 RESID 603 (M): CA 53.108 53.108 56.308 -3.200 RESID 603 (M): CB 30.049 30.049 32.592 -2.543 RESID 603 (M): H 8.394 8.394 8.607 -0.213 RESID 604 (G): N 110.382 110.382 108.378 2.004 RESID 604 (G): C 171.590 171.590 174.804 -3.214 RESID 604 (G): CA 42.617 42.617 45.013 -2.396 RESID 604 (G): H 8.411 8.411 8.028 0.383 RESID 605 (E): N 120.709 120.709 121.143 -0.434 RESID 605 (E): HA 4.307 4.307 4.116 0.191 RESID 605 (E): C 174.220 174.220 177.792 -3.572 RESID 605 (E): CA 53.966 53.966 56.867 -2.901 RESID 605 (E): CB 27.611 27.611 29.413 -1.802 RESID 605 (E): H 8.282 8.282 8.833 -0.551 RESID 606 (S): N 116.679 116.679 117.306 -0.627 RESID 606 (S): HA 4.405 4.405 4.298 0.107 RESID 606 (S): C 172.455 172.455 174.612 -2.157 RESID 606 (S): CA 56.028 56.028 57.826 -1.798 RESID 606 (S): CB 61.039 61.039 61.808 -0.769 RESID 606 (S): H 8.420 8.420 8.165 0.255 RESID 607 (G): N 110.716 110.716 110.273 0.443 RESID 607 (G): C 171.173 171.173 175.183 -4.010 RESID 607 (G): CA 42.641 42.641 44.770 -2.129 RESID 607 (G): H 8.386 8.386 7.824 0.562 RESID 608 (K): N 120.785 120.785 125.592 -4.807 RESID 608 (K): HA 4.339 4.339 4.216 0.123 RESID 608 (K): C 173.673 173.673 175.609 -1.936 RESID 608 (K): CA 53.365 53.365 55.921 -2.556 RESID 608 (K): CB 30.531 30.531 30.422 0.109 RESID 608 (K): H 8.008 8.008 8.670 -0.662 RESID 609 (I): N 122.404 122.404 121.933 0.471 RESID 609 (I): HA 4.149 4.149 4.200 -0.051 RESID 609 (I): C 172.675 172.675 174.903 -2.228 RESID 609 (I): CA 58.003 58.003 60.513 -2.510 RESID 609 (I): CB 36.204 36.204 39.707 -3.503 RESID 609 (I): H 8.186 8.186 7.765 0.421 RESID 610 (D): N 125.357 125.357 127.582 -2.225 RESID 610 (D): HA 4.703 4.703 4.621 0.082 RESID 610 (D): C 173.668 173.668 176.069 -2.401 RESID 610 (D): CA 50.702 50.702 53.883 -3.181 RESID 610 (D): CB 38.690 38.690 41.466 -2.776 RESID 610 (D): H 8.369 8.369 8.240 0.129 RESID 611 (I): N 122.494 122.494 120.886 1.608 RESID 611 (I): HA 3.909 3.909 3.971 -0.062 RESID 611 (I): C 173.618 173.618 177.642 -4.024 RESID 611 (I): CA 60.040 60.040 63.941 -3.901 RESID 611 (I): CB 35.798 35.798 38.271 -2.473 RESID 611 (I): H 8.284 8.284 8.065 0.219 RESID 612 (D): N 121.440 121.440 120.407 1.033 RESID 612 (D): HA 4.434 4.434 4.402 0.032 RESID 612 (D): C 175.129 175.129 178.448 -3.319 RESID 612 (D): CA 53.766 53.766 57.939 -4.173 RESID 612 (D): CB 38.138 38.138 39.975 -1.837 RESID 612 (D): H 8.279 8.279 8.491 -0.212 RESID 613 (T): N 114.422 114.422 113.235 1.187 RESID 613 (T): HA 4.106 4.106 4.089 0.017 RESID 613 (T): C 173.338 173.338 175.585 -2.247 RESID 613 (T): CA 61.545 61.545 64.773 -3.228 RESID 613 (T): CB 66.267 66.267 68.400 -2.133 RESID 613 (T): H 7.866 7.866 8.240 -0.374 RESID 614 (I): N 121.654 121.654 121.209 0.445 RESID 614 (I): HA 4.029 4.029 4.094 -0.065 RESID 614 (I): C 174.471 174.471 177.798 -3.327 RESID 614 (I): CA 60.173 60.173 63.007 -2.834 RESID 614 (I): CB 35.815 35.815 37.542 -1.727 RESID 614 (I): H 7.819 7.819 7.750 0.069 RESID 615 (M): N 119.713 119.713 118.019 1.694 RESID 615 (M): HA 4.478 4.478 4.660 -0.182 RESID 615 (M): C 174.075 174.075 177.901 -3.826 RESID 615 (M): CA 52.764 52.764 57.440 -4.676 RESID 615 (M): CB 29.337 29.337 31.983 -2.646 RESID 615 (M): H 8.188 8.188 8.501 -0.313 RESID 616 (T): N 114.770 114.770 113.493 1.277 RESID 616 (T): HA 4.099 4.099 4.162 -0.063 RESID 616 (T): C 172.535 172.535 175.764 -3.229 RESID 616 (T): CA 61.112 61.112 63.394 -2.282 RESID 616 (T): CB 66.617 66.617 69.190 -2.573 RESID 616 (T): H 7.722 7.722 8.216 -0.494 RESID 617 (G): N 111.384 111.384 107.245 4.139 RESID 617 (G): C 171.437 171.437 173.382 -1.945 RESID 617 (G): CA 42.442 42.442 45.225 -2.783 RESID 617 (G): H 8.431 8.431 7.970 0.461 RESID 618 (K): N 120.996 120.996 121.102 -0.106 RESID 618 (K): HA 4.667 4.667 4.870 -0.203 RESID 618 (K): CA 50.828 50.828 52.846 -2.018 RESID 618 (K): CB 29.477 29.477 33.736 -4.259 RESID 618 (K): H 7.821 7.821 7.955 -0.134 RESID 619 (P): HA 4.469 4.469 4.549 -0.080 RESID 619 (P): C 174.453 174.453 178.286 -3.833 RESID 619 (P): CA 60.192 60.192 62.323 -2.131 RESID 619 (P): CB 29.580 29.580 32.874 -3.294 RESID 620 (K): N 123.464 123.464 121.966 1.498 RESID 620 (K): HA 4.046 4.046 3.862 0.184 RESID 620 (K): C 174.895 174.895 178.605 -3.710 RESID 620 (K): CA 56.289 56.289 60.372 -4.083 RESID 620 (K): CB 30.454 30.454 31.788 -1.333 RESID 620 (K): H 8.728 8.728 8.724 0.004 RESID 621 (S): N 113.921 113.921 115.006 -1.085 RESID 621 (S): HA 4.336 4.336 4.123 0.213 RESID 621 (S): C 173.149 173.149 176.133 -2.984 RESID 621 (S): CA 56.691 56.691 60.664 -3.973 RESID 621 (S): CB 60.689 60.689 62.653 -1.964 RESID 621 (S): H 8.531 8.531 8.395 0.136 RESID 622 (A): N 124.177 124.177 123.798 0.379 RESID 622 (A): HA 4.168 4.168 4.014 0.154 RESID 622 (A): C 176.804 176.804 178.990 -2.186 RESID 622 (A): CA 52.368 52.368 55.222 -2.854 RESID 622 (A): CB 15.854 15.854 18.141 -2.287 RESID 622 (A): H 7.835 7.835 8.070 -0.235 RESID 623 (R): N 118.263 118.263 118.856 -0.593 RESID 623 (R): HA 3.950 3.950 4.021 -0.071 RESID 623 (R): C 175.683 175.683 178.576 -2.893 RESID 623 (R): CA 57.163 57.163 59.012 -1.849 RESID 623 (R): CB 27.451 27.451 29.419 -1.968 RESID 623 (R): H 8.148 8.148 7.967 0.181 RESID 624 (E): N 117.953 117.953 119.167 -1.214 RESID 624 (E): HA 3.968 3.968 4.094 -0.126 RESID 624 (E): C 177.204 177.204 178.245 -1.041 RESID 624 (E): CA 56.857 56.857 59.062 -2.204 RESID 624 (E): CB 26.967 26.967 29.371 -2.404 RESID 624 (E): H 8.143 8.143 8.432 -0.289 RESID 625 (K): N 119.222 119.222 118.013 1.209 RESID 625 (K): HA 3.857 3.857 4.278 -0.421 RESID 625 (K): C 175.480 175.480 178.944 -3.464 RESID 625 (K): CA 57.487 57.487 58.857 -1.370 RESID 625 (K): CB 30.663 30.663 32.972 -2.309 RESID 625 (K): H 7.772 7.772 7.857 -0.085 RESID 626 (M): N 117.883 117.883 119.875 -1.992 RESID 626 (M): HA 3.807 3.807 4.137 -0.330 RESID 626 (M): C 175.278 175.278 178.507 -3.229 RESID 626 (M): CA 57.782 57.782 59.247 -1.465 RESID 626 (M): CB 30.657 30.657 32.904 -2.247 RESID 626 (M): H 8.367 8.367 8.596 -0.229 RESID 627 (M): N 116.185 116.185 117.576 -1.391 RESID 627 (M): HA 4.152 4.152 4.072 0.080 RESID 627 (M): C 176.393 176.393 178.196 -1.803 RESID 627 (M): CA 55.359 55.359 57.783 -2.424 RESID 627 (M): CB 28.803 28.803 31.420 -2.617 RESID 627 (M): H 8.197 8.197 8.693 -0.496 RESID 628 (K): N 119.859 119.859 120.470 -0.611 RESID 628 (K): HA 4.200 4.200 4.072 0.128 RESID 628 (K): C 175.885 175.885 179.382 -3.497 RESID 628 (K): CA 55.077 55.077 59.156 -4.079 RESID 628 (K): CB 28.531 28.531 31.793 -3.262 RESID 628 (K): H 7.700 7.700 7.890 -0.190 RESID 629 (I): N 119.001 119.001 119.686 -0.685 RESID 629 (I): HA 3.548 3.548 3.661 -0.113 RESID 629 (I): C 174.891 174.891 177.988 -3.097 RESID 629 (I): CA 62.265 62.265 65.533 -3.268 RESID 629 (I): CB 33.849 33.849 38.032 -4.183 RESID 629 (I): H 7.970 7.970 7.873 0.097 RESID 630 (I): N 120.737 120.737 117.468 3.269 RESID 630 (I): HA 3.467 3.467 3.610 -0.143 RESID 630 (I): C 173.875 173.875 177.725 -3.850 RESID 630 (I): CA 62.754 62.754 64.955 -2.201 RESID 630 (I): CB 34.277 34.277 36.883 -2.606 RESID 630 (I): H 8.213 8.213 8.124 0.089 RESID 631 (E): N 119.546 119.546 121.282 -1.736 RESID 631 (E): HA 4.065 4.065 3.975 0.090 RESID 631 (E): C 177.300 177.300 179.237 -1.937 RESID 631 (E): CA 56.980 56.980 59.758 -2.778 RESID 631 (E): CB 26.993 26.993 29.491 -2.498 RESID 631 (E): H 7.742 7.742 8.069 -0.327 RESID 632 (I): N 121.547 121.547 120.770 0.777 RESID 632 (I): HA 3.683 3.683 3.648 0.035 RESID 632 (I): C 175.454 175.454 178.091 -2.637 RESID 632 (I): CA 62.656 62.656 65.701 -3.046 RESID 632 (I): CB 35.830 35.830 37.770 -1.940 RESID 632 (I): H 8.013 8.013 8.093 -0.080 RESID 633 (I): N 121.605 121.605 120.429 1.176 RESID 633 (I): HA 3.335 3.335 3.571 -0.236 RESID 633 (I): C 174.558 174.558 178.086 -3.528 RESID 633 (I): CA 63.919 63.919 65.520 -1.601 RESID 633 (I): CB 35.284 35.284 36.752 -1.468 RESID 633 (I): H 8.594 8.594 8.436 0.158 RESID 634 (D): N 118.706 118.706 120.233 -1.527 RESID 634 (D): HA 4.435 4.435 4.363 0.072 RESID 634 (D): C 176.574 176.574 178.970 -2.396 RESID 634 (D): CA 54.571 54.571 57.882 -3.311 RESID 634 (D): CB 37.914 37.914 40.643 -2.729 RESID 634 (D): H 8.724 8.724 8.545 0.179 RESID 635 (S): N 114.064 114.064 116.320 -2.256 RESID 635 (S): HA 4.232 4.232 4.182 0.050 RESID 635 (S): C 174.487 174.487 176.808 -2.321 RESID 635 (S): CA 58.540 58.540 61.584 -3.044 RESID 635 (S): CB 60.319 60.319 63.068 -2.749 RESID 635 (S): H 7.992 7.992 8.164 -0.172 RESID 636 (L): N 122.493 122.493 121.165 1.328 RESID 636 (L): HA 4.254 4.254 4.068 0.186 RESID 636 (L): C 176.194 176.194 178.608 -2.414 RESID 636 (L): CA 54.095 54.095 57.476 -3.381 RESID 636 (L): CB 39.706 39.706 41.198 -1.492 RESID 636 (L): H 8.169 8.169 8.511 -0.342 RESID 637 (A): N 121.891 121.891 122.101 -0.210 RESID 637 (A): HA 4.089 4.089 4.048 0.041 RESID 637 (A): C 175.131 175.131 179.785 -4.654 RESID 637 (A): CA 50.336 50.336 55.037 -4.701 RESID 637 (A): CB 15.488 15.488 18.426 -2.938 RESID 637 (A): H 8.482 8.482 8.491 -0.009 RESID 638 (V): N 117.140 117.140 117.710 -0.570 RESID 638 (V): HA 3.935 3.935 3.869 0.066 RESID 638 (V): C 174.712 174.712 177.704 -2.992 RESID 638 (V): CA 62.001 62.001 65.781 -3.780 RESID 638 (V): CB 29.351 29.351 31.579 -2.228 RESID 638 (V): H 7.291 7.291 8.386 -1.095 RESID 639 (S): N 114.143 114.143 113.910 0.233 RESID 639 (S): HA 4.481 4.481 4.469 0.012 RESID 639 (S): C 172.122 172.122 174.171 -2.049 RESID 639 (S): CA 56.002 56.002 60.326 -4.324 RESID 639 (S): CB 60.921 60.921 63.957 -3.036 RESID 639 (S): H 7.918 7.918 8.244 -0.326 RESID 640 (S): N 115.370 115.370 114.004 1.366 RESID 640 (S): HA 4.711 4.711 4.622 0.089 RESID 640 (S): C 171.185 171.185 173.408 -2.223 RESID 640 (S): CA 55.009 55.009 56.655 -1.646 RESID 640 (S): CB 61.974 61.974 64.625 -2.651 RESID 640 (S): H 7.765 7.765 7.807 -0.042 RESID 641 (E): N 119.994 119.994 121.310 -1.316 RESID 641 (E): HA 4.044 4.044 4.139 -0.095 RESID 641 (E): C 173.167 173.167 175.602 -2.435 RESID 641 (E): CA 56.651 56.651 58.868 -2.217 RESID 641 (E): CB 27.484 27.484 30.141 -2.657 RESID 641 (E): H 8.363 8.363 8.713 -0.350 RESID 642 (C): N 110.257 110.257 110.127 0.130 RESID 642 (C): HA 4.459 4.459 4.582 -0.123 RESID 642 (C): C 168.058 168.058 172.577 -4.519 RESID 642 (C): CA 50.946 50.946 56.698 -5.752 RESID 642 (C): CB 41.361 41.361 31.377 9.984 RESID 642 (C): H 7.881 7.881 7.239 0.642 RESID 643 (A): N 123.922 123.922 123.051 0.871 RESID 643 (A): HA 4.638 4.638 4.493 0.145 RESID 643 (A): C 172.517 172.517 176.560 -4.043 RESID 643 (A): CA 47.620 47.620 51.138 -3.518 RESID 643 (A): CB 19.444 19.444 18.407 1.037 RESID 643 (A): H 9.787 9.787 8.945 0.842 RESID 644 (K): N 128.479 128.479 125.798 2.681 RESID 644 (K): HA 4.511 4.511 4.295 0.216 RESID 644 (K): C 176.945 176.945 177.617 -0.672 RESID 644 (K): CA 54.338 54.338 57.055 -2.717 RESID 644 (K): CB 29.942 29.942 32.468 -2.526 RESID 644 (K): H 9.809 9.809 8.186 1.623 RESID 645 (V): N 124.257 124.257 124.770 -0.513 RESID 645 (V): HA 3.648 3.648 3.686 -0.038 RESID 645 (V): C 173.996 173.996 177.283 -3.287 RESID 645 (V): CA 64.862 64.862 66.619 -1.757 RESID 645 (V): CB 29.201 29.201 31.447 -2.246 RESID 645 (V): H 8.458 8.458 8.897 -0.439 RESID 646 (K): N 117.598 117.598 120.652 -3.054 RESID 646 (K): HA 4.007 4.007 3.887 0.120 RESID 646 (K): C 176.047 176.047 178.735 -2.688 RESID 646 (K): CA 57.245 57.245 60.325 -3.080 RESID 646 (K): CB 29.398 29.398 31.862 -2.464 RESID 646 (K): H 8.706 8.706 7.931 0.775 RESID 647 (D): N 119.229 119.229 120.075 -0.846 RESID 647 (D): HA 4.618 4.618 4.428 0.190 RESID 647 (D): C 175.211 175.211 178.600 -3.389 RESID 647 (D): CA 54.323 54.323 57.861 -3.538 RESID 647 (D): CB 38.738 38.738 40.548 -1.810 RESID 647 (D): H 7.012 7.012 7.812 -0.800 RESID 648 (I): N 121.939 121.939 120.331 1.608 RESID 648 (I): HA 3.381 3.381 3.617 -0.236 RESID 648 (I): C 175.243 175.243 177.771 -2.528 RESID 648 (I): CA 63.041 63.041 65.482 -2.441 RESID 648 (I): CB 35.962 35.962 37.816 -1.854 RESID 648 (I): H 8.152 8.152 7.333 0.819 RESID 649 (L): N 117.310 117.310 120.650 -3.340 RESID 649 (L): HA 3.873 3.873 3.811 0.062 RESID 649 (L): C 176.439 176.439 178.937 -2.498 RESID 649 (L): CA 55.885 55.885 58.338 -2.453 RESID 649 (L): CB 39.306 39.306 41.394 -2.088 RESID 649 (L): H 8.638 8.638 8.577 0.061 RESID 650 (K): N 118.810 118.810 119.749 -0.939 RESID 650 (K): HA 4.046 4.046 3.909 0.137 RESID 650 (K): C 176.801 176.801 178.744 -1.943 RESID 650 (K): CA 57.051 57.051 59.196 -2.145 RESID 650 (K): CB 30.064 30.064 31.870 -1.806 RESID 650 (K): H 7.296 7.296 8.340 -1.044 RESID 651 (E): N 117.713 117.713 118.227 -0.514 RESID 651 (E): HA 4.108 4.108 4.136 -0.028 RESID 651 (E): C 176.903 176.903 179.499 -2.596 RESID 651 (E): CA 55.810 55.810 58.927 -3.117 RESID 651 (E): CB 27.448 27.448 29.354 -1.906 RESID 651 (E): H 8.036 8.036 8.165 -0.129 RESID 652 (A): N 121.206 121.206 123.504 -2.298 RESID 652 (A): HA 3.998 3.998 4.128 -0.130 RESID 652 (A): C 176.766 176.766 179.689 -2.923 RESID 652 (A): CA 51.734 51.734 55.262 -3.528 RESID 652 (A): CB 15.316 15.316 18.239 -2.923 RESID 652 (A): H 8.973 8.973 8.706 0.267 RESID 653 (Q): N 117.768 117.768 118.377 -0.609 RESID 653 (Q): HA 4.477 4.477 4.298 0.179 RESID 653 (Q): C 177.388 177.388 179.009 -1.621 RESID 653 (Q): CA 56.060 56.060 58.844 -2.784 RESID 653 (Q): CB 26.769 26.769 28.688 -1.919 RESID 653 (Q): H 8.059 8.059 8.405 -0.346 RESID 654 (Q): N 117.979 117.979 118.740 -0.761 RESID 654 (Q): HA 4.177 4.177 4.066 0.111 RESID 654 (Q): C 174.834 174.834 178.343 -3.509 RESID 654 (Q): CA 55.418 55.418 58.511 -3.093 RESID 654 (Q): CB 25.977 25.977 28.710 -2.733 RESID 654 (Q): H 7.495 7.495 8.266 -0.771 RESID 655 (V): N 110.080 110.080 117.146 -7.066 RESID 655 (V): HA 4.527 4.527 3.821 0.706 RESID 655 (V): C 173.369 173.369 176.886 -3.517 RESID 655 (V): CA 58.067 58.067 64.603 -6.536 RESID 655 (V): CB 28.184 28.184 32.507 -4.323 RESID 655 (V): H 7.197 7.197 7.921 -0.724 RESID 656 (G): N 107.089 107.089 106.390 0.699 RESID 656 (G): C 171.639 171.639 174.486 -2.847 RESID 656 (G): CA 43.311 43.311 44.584 -1.273 RESID 656 (G): H 7.541 7.541 7.822 -0.281 RESID 657 (I): N 121.266 121.266 121.156 0.110 RESID 657 (I): HA 4.134 4.134 4.112 0.022 RESID 657 (I): C 171.885 171.885 174.725 -2.840 RESID 657 (I): CA 58.230 58.230 60.768 -2.538 RESID 657 (I): CB 35.191 35.191 39.270 -4.079 RESID 657 (I): H 7.633 7.633 8.140 -0.507 RESID 658 (E): N 127.252 127.252 124.169 3.083 RESID 658 (E): HA 4.203 4.203 4.465 -0.262 RESID 658 (E): C 175.316 175.316 177.118 -1.802 RESID 658 (E): CA 54.360 54.360 55.583 -1.222 RESID 658 (E): CB 27.610 27.610 30.919 -3.308 RESID 658 (E): H 8.690 8.690 8.571 0.119 RESID 659 (K): N 124.533 124.533 126.658 -2.125 RESID 659 (K): HA 3.788 3.788 3.888 -0.100 RESID 659 (K): C 175.170 175.170 177.915 -2.745 RESID 659 (K): CA 58.171 58.171 60.279 -2.108 RESID 659 (K): CB 30.117 30.117 31.722 -1.605 RESID 659 (K): H 8.706 8.706 8.784 -0.078 RESID 660 (S): N 113.137 113.137 115.496 -2.359 RESID 660 (S): HA 4.273 4.273 4.180 0.093 RESID 660 (S): C 173.939 173.939 176.782 -2.843 RESID 660 (S): CA 58.350 58.350 61.150 -2.800 RESID 660 (S): CB 59.504 59.504 62.556 -3.052 RESID 660 (S): H 8.777 8.777 8.465 0.312 RESID 661 (N): N 119.986 119.986 121.219 -1.233 RESID 661 (N): HA 4.706 4.706 4.516 0.190 RESID 661 (N): C 174.516 174.516 177.601 -3.085 RESID 661 (N): CA 52.048 52.048 56.139 -4.091 RESID 661 (N): CB 36.743 36.743 38.625 -1.882 RESID 661 (N): H 7.486 7.486 7.831 -0.345 RESID 662 (I): N 120.639 120.639 121.818 -1.179 RESID 662 (I): HA 3.446 3.446 3.654 -0.208 RESID 662 (I): C 174.252 174.252 177.794 -3.542 RESID 662 (I): CA 62.606 62.606 66.063 -3.457 RESID 662 (I): CB 34.423 34.423 37.895 -3.472 RESID 662 (I): H 7.999 7.999 8.487 -0.488 RESID 663 (E): N 117.706 117.706 118.974 -1.268 RESID 663 (E): HA 3.790 3.790 4.134 -0.344 RESID 663 (E): C 176.509 176.509 178.707 -2.198 RESID 663 (E): CA 57.708 57.708 59.360 -1.652 RESID 663 (E): CB 26.755 26.755 29.298 -2.543 RESID 663 (E): H 8.190 8.190 8.394 -0.204 RESID 664 (K): N 119.586 119.586 121.971 -2.385 RESID 664 (K): HA 4.053 4.053 4.005 0.048 RESID 664 (K): C 175.941 175.941 178.785 -2.844 RESID 664 (K): CA 56.581 56.581 59.772 -3.191 RESID 664 (K): CB 29.823 29.823 32.224 -2.401 RESID 664 (K): H 7.590 7.590 8.031 -0.441 RESID 665 (L): N 119.756 119.756 119.671 0.085 RESID 665 (L): HA 4.080 4.080 4.005 0.075 RESID 665 (L): C 176.700 176.700 179.411 -2.711 RESID 665 (L): CA 55.385 55.385 57.753 -2.368 RESID 665 (L): CB 39.192 39.192 42.000 -2.808 RESID 665 (L): H 8.075 8.075 8.339 -0.264 RESID 666 (L): N 118.788 118.788 119.012 -0.224 RESID 666 (L): HA 3.764 3.764 3.671 0.093 RESID 666 (L): C 176.484 176.484 178.698 -2.214 RESID 666 (L): CA 55.658 55.658 58.250 -2.592 RESID 666 (L): CB 38.611 38.611 41.215 -2.604 RESID 666 (L): H 8.550 8.550 8.768 -0.218 RESID 667 (T): N 115.244 115.244 116.991 -1.747 RESID 667 (T): HA 3.839 3.839 3.812 0.027 RESID 667 (T): C 173.740 173.740 176.432 -2.692 RESID 667 (T): CA 64.378 64.378 67.651 -3.273 RESID 667 (T): CB 65.748 65.748 68.510 -2.762 RESID 667 (T): H 7.662 7.662 7.885 -0.223 RESID 668 (D): N 122.862 122.862 122.125 0.737 RESID 668 (D): HA 4.383 4.383 4.338 0.045 RESID 668 (D): C 177.192 177.192 178.743 -1.551 RESID 668 (D): CA 55.131 55.131 57.477 -2.346 RESID 668 (D): CB 37.886 37.886 40.593 -2.708 RESID 668 (D): H 8.291 8.291 8.492 -0.201 RESID 669 (M): N 119.640 119.640 118.069 1.571 RESID 669 (M): HA 3.917 3.917 4.034 -0.117 RESID 669 (M): C 175.414 175.414 178.401 -2.987 RESID 669 (M): CA 57.234 57.234 59.407 -2.173 RESID 669 (M): CB 32.088 32.088 32.392 -0.305 RESID 669 (M): H 8.809 8.809 8.405 0.404 RESID 670 (R): N 122.614 122.614 116.756 5.858 RESID 670 (R): HA 4.517 4.517 4.624 -0.107 RESID 670 (R): C 177.928 177.928 178.603 -0.675 RESID 670 (R): CA 56.222 56.222 57.839 -1.617 RESID 670 (R): CB 27.304 27.304 29.768 -2.464 RESID 670 (R): H 8.450 8.450 8.008 0.442 RESID 671 (K): N 121.976 121.976 119.608 2.368 RESID 671 (K): HA 4.113 4.113 4.248 -0.135 RESID 671 (K): C 176.143 176.143 177.798 -1.655 RESID 671 (K): CA 57.086 57.086 58.198 -1.112 RESID 671 (K): CB 29.504 29.504 32.214 -2.710 RESID 671 (K): H 8.609 8.609 8.165 0.444 RESID 672 (S): N 111.655 111.655 113.970 -2.315 RESID 672 (S): HA 4.469 4.469 4.449 0.020 RESID 672 (S): C 171.692 171.692 175.633 -3.941 RESID 672 (S): CA 56.790 56.790 59.187 -2.397 RESID 672 (S): CB 61.343 61.343 64.439 -3.095 RESID 672 (S): H 7.884 7.884 8.096 -0.212 RESID 673 (G): N 108.029 108.029 108.317 -0.288 RESID 673 (G): C 171.492 171.492 175.089 -3.597 RESID 673 (G): CA 43.275 43.275 45.168 -1.893 RESID 673 (G): H 7.774 7.774 8.188 -0.414 RESID 674 (I): N 116.193 116.193 120.399 -4.206 RESID 674 (I): HA 4.101 4.101 4.031 0.070 RESID 674 (I): C 173.980 173.980 175.925 -1.945 RESID 674 (I): CA 60.242 60.242 63.648 -3.406 RESID 674 (I): CB 36.804 36.804 38.683 -1.879 RESID 674 (I): H 8.026 8.026 8.448 -0.422 RESID 675 (I): N 108.928 108.928 113.218 -4.290 RESID 675 (I): HA 5.358 5.358 5.010 0.348 RESID 675 (I): C 170.797 170.797 173.829 -3.032 RESID 675 (I): CA 56.024 56.024 58.666 -2.642 RESID 675 (I): CB 39.486 39.486 41.990 -2.504 RESID 675 (I): H 7.120 7.120 7.306 -0.186 RESID 676 (Y): N 118.062 118.062 115.437 2.625 RESID 676 (Y): HA 4.995 4.995 5.124 -0.129 RESID 676 (Y): C 170.020 170.020 173.913 -3.893 RESID 676 (Y): CA 52.893 52.893 55.484 -2.591 RESID 676 (Y): CB 38.516 38.516 41.076 -2.560 RESID 676 (Y): H 9.380 9.380 8.725 0.655 RESID 677 (E): N 123.578 123.578 122.224 1.354 RESID 677 (E): HA 3.826 3.826 4.180 -0.354 RESID 677 (E): C 172.146 172.146 175.672 -3.526 RESID 677 (E): CA 52.476 52.476 57.718 -5.242 RESID 677 (E): CB 26.612 26.612 29.851 -3.239 RESID 677 (E): H 8.951 8.951 8.940 0.011 RESID 678 (A): N 133.220 133.220 129.027 4.193 RESID 678 (A): HA 4.041 4.041 4.604 -0.563 RESID 678 (A): C 175.219 175.219 176.569 -1.350 RESID 678 (A): CA 51.601 51.601 52.796 -1.195 RESID 678 (A): CB 16.599 16.599 21.194 -4.595 RESID 678 (A): H 7.912 7.912 8.938 -1.026 RESID 679 (K): N 115.687 115.687 118.625 -2.938 RESID 679 (K): HA 4.435 4.435 4.706 -0.271 RESID 679 (K): CA 51.016 51.016 52.815 -1.799 RESID 679 (K): CB 30.995 30.995 35.085 -4.090 RESID 679 (K): H 8.215 8.215 7.787 0.428 RESID 680 (P): HA 4.019 4.019 4.205 -0.186 RESID 680 (P): C 174.504 174.504 177.016 -2.512 RESID 680 (P): CA 62.518 62.518 64.299 -1.781 RESID 680 (P): CB 28.315 28.315 30.768 -2.453 RESID 681 (E): N 118.851 118.851 121.699 -2.848 RESID 681 (E): HA 3.438 3.438 3.832 -0.394 RESID 681 (E): C 172.890 172.890 174.970 -2.080 RESID 681 (E): CA 54.481 54.481 57.296 -2.815 RESID 681 (E): CB 24.789 24.789 29.319 -4.530 RESID 681 (E): H 10.003 10.003 9.757 0.246 RESID 682 (C): N 120.934 120.934 118.643 2.291 RESID 682 (C): HA 5.027 5.027 5.026 0.001 RESID 682 (C): C 171.905 171.905 173.746 -1.841 RESID 682 (C): CA 54.244 54.244 57.263 -3.018 RESID 682 (C): CB 45.295 45.295 29.075 16.220 RESID 682 (C): H 7.860 7.860 8.696 -0.836 RESID 683 (Y): N 126.183 126.183 124.182 2.001 RESID 683 (Y): HA 5.224 5.224 4.930 0.294 RESID 683 (Y): C 173.008 173.008 174.817 -1.809 RESID 683 (Y): CA 56.568 56.568 57.649 -1.081 RESID 683 (Y): CB 40.952 40.952 40.192 0.760 RESID 683 (Y): H 9.297 9.297 8.915 0.382 RESID 684 (K): N 118.604 118.604 117.935 0.669 RESID 684 (K): HA 4.437 4.437 4.635 -0.198 RESID 684 (K): C 171.628 171.628 174.637 -3.009 RESID 684 (K): CA 52.303 52.303 53.844 -1.541 RESID 684 (K): CB 34.677 34.677 36.426 -1.749 RESID 684 (K): H 8.630 8.630 8.768 -0.138 RESID 685 (K): N 122.869 122.869 125.861 -2.992 RESID 685 (K): HA 4.644 4.644 4.084 0.560 RESID 685 (K): C 173.337 173.337 176.984 -3.647 RESID 685 (K): CA 54.253 54.253 57.461 -3.208 RESID 685 (K): CB 30.927 30.927 32.830 -1.903 RESID 685 (K): H 8.969 8.969 8.620 0.349 N HA C CA CB H RESID 602 (H): ----- 0.047 -4.113 -1.484 -2.505 ----- RESID 603 (M): 1.393 -0.059 -2.419 -3.200 -2.543 -0.213 RESID 604 (G): 2.004 ----- -3.214 -2.396 ----- 0.383 RESID 605 (E): -0.434 0.191 -3.572 -2.901 -1.802 -0.551 RESID 606 (S): -0.627 0.107 -2.157 -1.798 -0.769 0.255 RESID 607 (G): 0.443 ----- -4.010 -2.129 ----- 0.562 RESID 608 (K): -4.807 0.123 -1.936 -2.556 0.109 -0.662 RESID 609 (I): 0.471 -0.051 -2.228 -2.510 -3.503 0.421 RESID 610 (D): -2.225 0.082 -2.401 -3.181 -2.776 0.129 RESID 611 (I): 1.608 -0.062 -4.024 -3.901 -2.473 0.219 RESID 612 (D): 1.033 0.032 -3.319 -4.173 -1.837 -0.212 RESID 613 (T): 1.187 0.017 -2.247 -3.228 -2.133 -0.374 RESID 614 (I): 0.445 -0.065 -3.327 -2.834 -1.727 0.069 RESID 615 (M): 1.694 -0.182 -3.826 -4.676 -2.646 -0.313 RESID 616 (T): 1.277 -0.063 -3.229 -2.282 -2.573 -0.494 RESID 617 (G): 4.139 ----- -1.945 -2.783 ----- 0.461 RESID 618 (K): -0.106 -0.203 ----- -2.018 -4.259 -0.134 RESID 619 (P): ----- -0.080 -3.833 -2.131 -3.294 ----- RESID 620 (K): 1.498 0.184 -3.710 -4.083 -1.333 0.004 RESID 621 (S): -1.085 0.213 -2.984 -3.973 -1.964 0.136 RESID 622 (A): 0.379 0.154 -2.186 -2.854 -2.287 -0.235 RESID 623 (R): -0.593 -0.071 -2.893 -1.849 -1.968 0.181 RESID 624 (E): -1.214 -0.126 -1.041 -2.204 -2.404 -0.289 RESID 625 (K): 1.209 -0.421 -3.464 -1.370 -2.309 -0.085 RESID 626 (M): -1.992 -0.330 -3.229 -1.465 -2.247 -0.229 RESID 627 (M): -1.391 0.080 -1.803 -2.424 -2.617 -0.496 RESID 628 (K): -0.611 0.128 -3.497 -4.079 -3.262 -0.190 RESID 629 (I): -0.685 -0.113 -3.097 -3.268 -4.183 0.097 RESID 630 (I): 3.269 -0.143 -3.850 -2.201 -2.606 0.089 RESID 631 (E): -1.736 0.090 -1.937 -2.778 -2.498 -0.327 RESID 632 (I): 0.777 0.035 -2.637 -3.046 -1.940 -0.080 RESID 633 (I): 1.176 -0.236 -3.528 -1.601 -1.468 0.158 RESID 634 (D): -1.527 0.072 -2.396 -3.311 -2.729 0.179 RESID 635 (S): -2.256 0.050 -2.321 -3.044 -2.749 -0.172 RESID 636 (L): 1.328 0.186 -2.414 -3.381 -1.492 -0.342 RESID 637 (A): -0.210 0.041 -4.654 -4.701 -2.938 -0.009 RESID 638 (V): -0.570 0.066 -2.992 -3.780 -2.228 -1.095 RESID 639 (S): 0.233 0.012 -2.049 -4.324 -3.036 -0.326 RESID 640 (S): 1.366 0.089 -2.223 -1.646 -2.651 -0.042 RESID 641 (E): -1.316 -0.095 -2.435 -2.217 -2.657 -0.350 RESID 642 (C): 0.130 -0.123 -4.519 -5.752 9.984 0.642 RESID 643 (A): 0.871 0.145 -4.043 -3.518 1.037 0.842 RESID 644 (K): 2.681 0.216 -0.672 -2.717 -2.526 1.623 RESID 645 (V): -0.513 -0.038 -3.287 -1.757 -2.246 -0.439 RESID 646 (K): -3.054 0.120 -2.688 -3.080 -2.464 0.775 RESID 647 (D): -0.846 0.190 -3.389 -3.538 -1.810 -0.800 RESID 648 (I): 1.608 -0.236 -2.528 -2.441 -1.854 0.819 RESID 649 (L): -3.340 0.062 -2.498 -2.453 -2.088 0.061 RESID 650 (K): -0.939 0.137 -1.943 -2.145 -1.806 -1.044 RESID 651 (E): -0.514 -0.028 -2.596 -3.117 -1.906 -0.129 RESID 652 (A): -2.298 -0.130 -2.923 -3.528 -2.923 0.267 RESID 653 (Q): -0.609 0.179 -1.621 -2.784 -1.919 -0.346 RESID 654 (Q): -0.761 0.111 -3.509 -3.093 -2.733 -0.771 RESID 655 (V): -7.066 0.706 -3.517 -6.536 -4.323 -0.724 RESID 656 (G): 0.699 ----- -2.847 -1.273 ----- -0.281 RESID 657 (I): 0.110 0.022 -2.840 -2.538 -4.079 -0.507 RESID 658 (E): 3.083 -0.262 -1.802 -1.222 -3.308 0.119 RESID 659 (K): -2.125 -0.100 -2.745 -2.108 -1.605 -0.078 RESID 660 (S): -2.359 0.093 -2.843 -2.800 -3.052 0.312 RESID 661 (N): -1.233 0.190 -3.085 -4.091 -1.882 -0.345 RESID 662 (I): -1.179 -0.208 -3.542 -3.457 -3.472 -0.488 RESID 663 (E): -1.268 -0.344 -2.198 -1.652 -2.543 -0.204 RESID 664 (K): -2.385 0.048 -2.844 -3.191 -2.401 -0.441 RESID 665 (L): 0.085 0.075 -2.711 -2.368 -2.808 -0.264 RESID 666 (L): -0.224 0.093 -2.214 -2.592 -2.604 -0.218 RESID 667 (T): -1.747 0.027 -2.692 -3.273 -2.762 -0.223 RESID 668 (D): 0.737 0.045 -1.551 -2.346 -2.708 -0.201 RESID 669 (M): 1.571 -0.117 -2.987 -2.173 -0.305 0.404 RESID 670 (R): 5.858 -0.107 -0.675 -1.617 -2.464 0.442 RESID 671 (K): 2.368 -0.135 -1.655 -1.112 -2.710 0.444 RESID 672 (S): -2.315 0.020 -3.941 -2.397 -3.095 -0.212 RESID 673 (G): -0.288 ----- -3.597 -1.893 ----- -0.414 RESID 674 (I): -4.206 0.070 -1.945 -3.406 -1.879 -0.422 RESID 675 (I): -4.290 0.348 -3.032 -2.642 -2.504 -0.186 RESID 676 (Y): 2.625 -0.129 -3.893 -2.591 -2.560 0.655 RESID 677 (E): 1.354 -0.354 -3.526 -5.242 -3.239 0.011 RESID 678 (A): 4.193 -0.563 -1.350 -1.195 -4.595 -1.026 RESID 679 (K): -2.938 -0.271 ----- -1.799 -4.090 0.428 RESID 680 (P): ----- -0.186 -2.512 -1.781 -2.453 ----- RESID 681 (E): -2.848 -0.394 -2.080 -2.815 -4.530 0.246 RESID 682 (C): 2.291 0.001 -1.841 -3.018 16.220 -0.836 RESID 683 (Y): 2.001 0.294 -1.809 -1.081 0.760 0.382 RESID 684 (K): 0.669 -0.198 -3.009 -1.541 -1.749 -0.138 RESID 685 (K): -2.992 0.560 -3.647 -3.208 -1.903 0.349 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 81 Average Difference: 0.196 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 90 Average Difference: -0.012 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 2.908 ppm Count: 82 Average Difference: 2.784 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 2.958 ppm Count: 85 Average Difference: 2.773 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 3.340 ppm Count: 80 Average Difference: 2.017 +/- 2.680 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 81 Average Difference: 0.072 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.155 0.320 RESID 601 (S): CA 55.508 55.508 60.139 -4.631 RESID 601 (S): CB 61.220 61.220 61.853 -0.633 RESID 602 (H): HA 4.616 4.616 4.710 -0.094 RESID 602 (H): C 172.320 172.320 174.273 -1.953 RESID 602 (H): CA 53.854 53.854 54.688 -0.834 RESID 602 (H): CB 28.083 28.083 30.201 -2.118 RESID 603 (M): N 121.862 121.862 121.633 0.229 RESID 603 (M): HA 4.425 4.425 4.595 -0.170 RESID 603 (M): C 173.948 173.948 177.078 -3.130 RESID 603 (M): CA 53.108 53.108 55.206 -2.098 RESID 603 (M): CB 30.049 30.049 33.158 -3.109 RESID 603 (M): H 8.394 8.394 8.594 -0.200 RESID 604 (G): N 110.382 110.382 108.812 1.570 RESID 604 (G): C 171.590 171.590 173.783 -2.193 RESID 604 (G): CA 42.617 42.617 44.634 -2.017 RESID 604 (G): H 8.411 8.411 9.233 -0.822 RESID 605 (E): N 120.709 120.709 119.666 1.043 RESID 605 (E): HA 4.307 4.307 4.404 -0.097 RESID 605 (E): C 174.220 174.220 176.847 -2.627 RESID 605 (E): CA 53.966 53.966 56.280 -2.314 RESID 605 (E): CB 27.611 27.611 30.700 -3.089 RESID 605 (E): H 8.282 8.282 8.678 -0.396 RESID 606 (S): N 116.679 116.679 113.810 2.869 RESID 606 (S): HA 4.405 4.405 4.416 -0.011 RESID 606 (S): C 172.455 172.455 176.370 -3.915 RESID 606 (S): CA 56.028 56.028 58.603 -2.575 RESID 606 (S): CB 61.039 61.039 63.552 -2.513 RESID 606 (S): H 8.420 8.420 8.118 0.302 RESID 607 (G): N 110.716 110.716 110.073 0.643 RESID 607 (G): C 171.173 171.173 173.926 -2.753 RESID 607 (G): CA 42.641 42.641 45.833 -3.192 RESID 607 (G): H 8.386 8.386 8.651 -0.265 RESID 608 (K): N 120.785 120.785 120.179 0.606 RESID 608 (K): HA 4.339 4.339 3.902 0.437 RESID 608 (K): C 173.673 173.673 176.720 -3.047 RESID 608 (K): CA 53.365 53.365 56.343 -2.978 RESID 608 (K): CB 30.531 30.531 31.753 -1.222 RESID 608 (K): H 8.008 8.008 7.981 0.027 RESID 609 (I): N 122.404 122.404 119.065 3.339 RESID 609 (I): HA 4.149 4.149 3.924 0.225 RESID 609 (I): C 172.675 172.675 175.544 -2.869 RESID 609 (I): CA 58.003 58.003 60.857 -2.854 RESID 609 (I): CB 36.204 36.204 38.262 -2.058 RESID 609 (I): H 8.186 8.186 8.537 -0.351 RESID 610 (D): N 125.357 125.357 119.016 6.341 RESID 610 (D): HA 4.703 4.703 4.431 0.272 RESID 610 (D): C 173.668 173.668 177.419 -3.751 RESID 610 (D): CA 50.702 50.702 55.141 -4.439 RESID 610 (D): CB 38.690 38.690 41.308 -2.618 RESID 610 (D): H 8.369 8.369 7.724 0.645 RESID 611 (I): N 122.494 122.494 121.158 1.336 RESID 611 (I): HA 3.909 3.909 3.736 0.173 RESID 611 (I): C 173.618 173.618 177.266 -3.648 RESID 611 (I): CA 60.040 60.040 65.010 -4.970 RESID 611 (I): CB 35.798 35.798 38.036 -2.239 RESID 611 (I): H 8.284 8.284 8.379 -0.095 RESID 612 (D): N 121.440 121.440 119.186 2.254 RESID 612 (D): HA 4.434 4.434 4.419 0.015 RESID 612 (D): C 175.129 175.129 178.518 -3.389 RESID 612 (D): CA 53.766 53.766 57.915 -4.149 RESID 612 (D): CB 38.138 38.138 39.929 -1.791 RESID 612 (D): H 8.279 8.279 8.576 -0.297 RESID 613 (T): N 114.422 114.422 113.842 0.580 RESID 613 (T): HA 4.106 4.106 4.165 -0.059 RESID 613 (T): C 173.338 173.338 175.353 -2.015 RESID 613 (T): CA 61.545 61.545 64.302 -2.756 RESID 613 (T): CB 66.267 66.267 68.703 -2.436 RESID 613 (T): H 7.866 7.866 7.636 0.230 RESID 614 (I): N 121.654 121.654 119.643 2.011 RESID 614 (I): HA 4.029 4.029 3.962 0.067 RESID 614 (I): C 174.471 174.471 177.314 -2.843 RESID 614 (I): CA 60.173 60.173 64.028 -3.854 RESID 614 (I): CB 35.815 35.815 38.694 -2.878 RESID 614 (I): H 7.819 7.819 7.259 0.560 RESID 615 (M): N 119.713 119.713 117.280 2.433 RESID 615 (M): HA 4.478 4.478 4.699 -0.221 RESID 615 (M): C 174.075 174.075 177.576 -3.501 RESID 615 (M): CA 52.764 52.764 57.809 -5.045 RESID 615 (M): CB 29.337 29.337 32.648 -3.312 RESID 615 (M): H 8.188 8.188 8.241 -0.053 RESID 616 (T): N 114.770 114.770 114.233 0.537 RESID 616 (T): HA 4.099 4.099 4.198 -0.099 RESID 616 (T): C 172.535 172.535 175.921 -3.386 RESID 616 (T): CA 61.112 61.112 64.975 -3.862 RESID 616 (T): CB 66.617 66.617 69.236 -2.619 RESID 616 (T): H 7.722 7.722 8.268 -0.546 RESID 617 (G): N 111.384 111.384 107.858 3.526 RESID 617 (G): C 171.437 171.437 173.858 -2.421 RESID 617 (G): CA 42.442 42.442 45.075 -2.633 RESID 617 (G): H 8.431 8.431 7.560 0.871 RESID 618 (K): N 120.996 120.996 120.551 0.445 RESID 618 (K): HA 4.667 4.667 4.826 -0.159 RESID 618 (K): CA 50.828 50.828 52.922 -2.094 RESID 618 (K): CB 29.477 29.477 34.804 -5.327 RESID 618 (K): H 7.821 7.821 7.866 -0.045 RESID 619 (P): HA 4.469 4.469 4.649 -0.180 RESID 619 (P): C 174.453 174.453 177.641 -3.188 RESID 619 (P): CA 60.192 60.192 62.433 -2.241 RESID 619 (P): CB 29.580 29.580 32.744 -3.164 RESID 620 (K): N 123.464 123.464 120.062 3.402 RESID 620 (K): HA 4.046 4.046 3.972 0.074 RESID 620 (K): C 174.895 174.895 178.677 -3.782 RESID 620 (K): CA 56.289 56.289 59.282 -2.993 RESID 620 (K): CB 30.454 30.454 31.347 -0.893 RESID 620 (K): H 8.728 8.728 8.704 0.024 RESID 621 (S): N 113.921 113.921 114.575 -0.654 RESID 621 (S): HA 4.336 4.336 4.410 -0.074 RESID 621 (S): C 173.149 173.149 176.024 -2.875 RESID 621 (S): CA 56.691 56.691 60.154 -3.463 RESID 621 (S): CB 60.689 60.689 62.281 -1.592 RESID 621 (S): H 8.531 8.531 8.165 0.366 RESID 622 (A): N 124.177 124.177 123.979 0.198 RESID 622 (A): HA 4.168 4.168 3.978 0.190 RESID 622 (A): C 176.804 176.804 178.984 -2.180 RESID 622 (A): CA 52.368 52.368 55.482 -3.114 RESID 622 (A): CB 15.854 15.854 18.190 -2.336 RESID 622 (A): H 7.835 7.835 8.161 -0.326 RESID 623 (R): N 118.263 118.263 118.708 -0.445 RESID 623 (R): HA 3.950 3.950 3.954 -0.004 RESID 623 (R): C 175.683 175.683 178.359 -2.676 RESID 623 (R): CA 57.163 57.163 59.098 -1.935 RESID 623 (R): CB 27.451 27.451 29.414 -1.963 RESID 623 (R): H 8.148 8.148 8.261 -0.113 RESID 624 (E): N 117.953 117.953 120.299 -2.346 RESID 624 (E): HA 3.968 3.968 4.019 -0.051 RESID 624 (E): C 177.204 177.204 178.714 -1.510 RESID 624 (E): CA 56.857 56.857 59.325 -2.468 RESID 624 (E): CB 26.967 26.967 29.402 -2.435 RESID 624 (E): H 8.143 8.143 8.465 -0.322 RESID 625 (K): N 119.222 119.222 118.228 0.994 RESID 625 (K): HA 3.857 3.857 4.169 -0.312 RESID 625 (K): C 175.480 175.480 179.230 -3.750 RESID 625 (K): CA 57.487 57.487 59.015 -1.528 RESID 625 (K): CB 30.663 30.663 32.837 -2.174 RESID 625 (K): H 7.772 7.772 7.765 0.007 RESID 626 (M): N 117.883 117.883 118.800 -0.917 RESID 626 (M): HA 3.807 3.807 4.218 -0.411 RESID 626 (M): C 175.278 175.278 178.431 -3.153 RESID 626 (M): CA 57.782 57.782 57.686 0.096 RESID 626 (M): CB 30.657 30.657 32.014 -1.357 RESID 626 (M): H 8.367 8.367 8.573 -0.206 RESID 627 (M): N 116.185 116.185 117.426 -1.241 RESID 627 (M): HA 4.152 4.152 4.012 0.140 RESID 627 (M): C 176.393 176.393 178.359 -1.966 RESID 627 (M): CA 55.359 55.359 57.641 -2.282 RESID 627 (M): CB 28.803 28.803 31.077 -2.274 RESID 627 (M): H 8.197 8.197 8.786 -0.589 RESID 628 (K): N 119.859 119.859 120.771 -0.912 RESID 628 (K): HA 4.200 4.200 4.211 -0.011 RESID 628 (K): C 175.885 175.885 179.496 -3.611 RESID 628 (K): CA 55.077 55.077 59.505 -4.428 RESID 628 (K): CB 28.531 28.531 32.271 -3.740 RESID 628 (K): H 7.700 7.700 7.719 -0.019 RESID 629 (I): N 119.001 119.001 119.953 -0.952 RESID 629 (I): HA 3.548 3.548 3.636 -0.088 RESID 629 (I): C 174.891 174.891 177.950 -3.059 RESID 629 (I): CA 62.265 62.265 65.447 -3.182 RESID 629 (I): CB 33.849 33.849 37.995 -4.146 RESID 629 (I): H 7.970 7.970 8.240 -0.270 RESID 630 (I): N 120.737 120.737 118.098 2.639 RESID 630 (I): HA 3.467 3.467 3.632 -0.165 RESID 630 (I): C 173.875 173.875 177.626 -3.751 RESID 630 (I): CA 62.754 62.754 65.245 -2.491 RESID 630 (I): CB 34.277 34.277 36.877 -2.600 RESID 630 (I): H 8.213 8.213 8.378 -0.165 RESID 631 (E): N 119.546 119.546 121.244 -1.698 RESID 631 (E): HA 4.065 4.065 3.965 0.100 RESID 631 (E): C 177.300 177.300 179.288 -1.988 RESID 631 (E): CA 56.980 56.980 59.992 -3.013 RESID 631 (E): CB 26.993 26.993 29.545 -2.552 RESID 631 (E): H 7.742 7.742 8.086 -0.344 RESID 632 (I): N 121.547 121.547 120.712 0.835 RESID 632 (I): HA 3.683 3.683 3.667 0.016 RESID 632 (I): C 175.454 175.454 178.039 -2.585 RESID 632 (I): CA 62.656 62.656 65.702 -3.046 RESID 632 (I): CB 35.830 35.830 37.831 -2.001 RESID 632 (I): H 8.013 8.013 8.294 -0.281 RESID 633 (I): N 121.605 121.605 120.968 0.637 RESID 633 (I): HA 3.335 3.335 3.559 -0.224 RESID 633 (I): C 174.558 174.558 178.098 -3.540 RESID 633 (I): CA 63.919 63.919 65.623 -1.704 RESID 633 (I): CB 35.284 35.284 36.974 -1.690 RESID 633 (I): H 8.594 8.594 8.300 0.294 RESID 634 (D): N 118.706 118.706 120.349 -1.643 RESID 634 (D): HA 4.435 4.435 4.351 0.084 RESID 634 (D): C 176.574 176.574 178.790 -2.216 RESID 634 (D): CA 54.571 54.571 57.659 -3.088 RESID 634 (D): CB 37.914 37.914 40.307 -2.393 RESID 634 (D): H 8.724 8.724 8.481 0.243 RESID 635 (S): N 114.064 114.064 115.989 -1.925 RESID 635 (S): HA 4.232 4.232 4.211 0.021 RESID 635 (S): C 174.487 174.487 177.433 -2.946 RESID 635 (S): CA 58.540 58.540 61.192 -2.652 RESID 635 (S): CB 60.319 60.319 63.236 -2.917 RESID 635 (S): H 7.992 7.992 8.123 -0.131 RESID 636 (L): N 122.493 122.493 122.499 -0.006 RESID 636 (L): HA 4.254 4.254 4.009 0.245 RESID 636 (L): C 176.194 176.194 178.741 -2.547 RESID 636 (L): CA 54.095 54.095 57.888 -3.793 RESID 636 (L): CB 39.706 39.706 41.904 -2.197 RESID 636 (L): H 8.169 8.169 8.385 -0.216 RESID 637 (A): N 121.891 121.891 120.204 1.687 RESID 637 (A): HA 4.089 4.089 4.291 -0.202 RESID 637 (A): C 175.131 175.131 179.729 -4.598 RESID 637 (A): CA 50.336 50.336 54.031 -3.695 RESID 637 (A): CB 15.488 15.488 18.292 -2.804 RESID 637 (A): H 8.482 8.482 8.345 0.137 RESID 638 (V): N 117.140 117.140 117.848 -0.708 RESID 638 (V): HA 3.935 3.935 3.867 0.068 RESID 638 (V): C 174.712 174.712 176.554 -1.842 RESID 638 (V): CA 62.001 62.001 64.387 -2.386 RESID 638 (V): CB 29.351 29.351 31.991 -2.640 RESID 638 (V): H 7.291 7.291 7.676 -0.385 RESID 639 (S): N 114.143 114.143 113.420 0.723 RESID 639 (S): HA 4.481 4.481 4.649 -0.168 RESID 639 (S): C 172.122 172.122 173.255 -1.133 RESID 639 (S): CA 56.002 56.002 58.240 -2.238 RESID 639 (S): CB 60.921 60.921 63.633 -2.712 RESID 639 (S): H 7.918 7.918 7.721 0.197 RESID 640 (S): N 115.370 115.370 116.363 -0.993 RESID 640 (S): HA 4.711 4.711 4.722 -0.011 RESID 640 (S): C 171.185 171.185 174.280 -3.095 RESID 640 (S): CA 55.009 55.009 57.526 -2.517 RESID 640 (S): CB 61.974 61.974 64.172 -2.198 RESID 640 (S): H 7.765 7.765 7.549 0.216 RESID 641 (E): N 119.994 119.994 121.275 -1.281 RESID 641 (E): HA 4.044 4.044 4.247 -0.203 RESID 641 (E): C 173.167 173.167 176.087 -2.920 RESID 641 (E): CA 56.651 56.651 58.140 -1.489 RESID 641 (E): CB 27.484 27.484 29.866 -2.382 RESID 641 (E): H 8.363 8.363 8.779 -0.416 RESID 642 (C): N 110.257 110.257 112.935 -2.678 RESID 642 (C): HA 4.459 4.459 4.881 -0.422 RESID 642 (C): C 168.058 168.058 173.066 -5.008 RESID 642 (C): CA 50.946 50.946 56.266 -5.320 RESID 642 (C): CB 41.361 41.361 31.770 9.591 RESID 642 (C): H 7.881 7.881 7.596 0.285 RESID 643 (A): N 123.922 123.922 124.376 -0.454 RESID 643 (A): HA 4.638 4.638 4.428 0.210 RESID 643 (A): C 172.517 172.517 176.287 -3.770 RESID 643 (A): CA 47.620 47.620 51.833 -4.213 RESID 643 (A): CB 19.444 19.444 20.049 -0.605 RESID 643 (A): H 9.787 9.787 9.124 0.663 RESID 644 (K): N 128.479 128.479 122.351 6.128 RESID 644 (K): HA 4.511 4.511 4.765 -0.254 RESID 644 (K): C 176.945 176.945 177.058 -0.113 RESID 644 (K): CA 54.338 54.338 55.176 -0.838 RESID 644 (K): CB 29.942 29.942 33.611 -3.669 RESID 644 (K): H 9.809 9.809 8.088 1.721 RESID 645 (V): N 124.257 124.257 127.031 -2.774 RESID 645 (V): HA 3.648 3.648 3.540 0.108 RESID 645 (V): C 173.996 173.996 177.307 -3.311 RESID 645 (V): CA 64.862 64.862 66.946 -2.084 RESID 645 (V): CB 29.201 29.201 31.320 -2.119 RESID 645 (V): H 8.458 8.458 9.308 -0.850 RESID 646 (K): N 117.598 117.598 120.097 -2.499 RESID 646 (K): HA 4.007 4.007 3.897 0.110 RESID 646 (K): C 176.047 176.047 178.860 -2.813 RESID 646 (K): CA 57.245 57.245 60.172 -2.927 RESID 646 (K): CB 29.398 29.398 31.933 -2.535 RESID 646 (K): H 8.706 8.706 7.845 0.861 RESID 647 (D): N 119.229 119.229 119.220 0.009 RESID 647 (D): HA 4.618 4.618 4.475 0.143 RESID 647 (D): C 175.211 175.211 178.574 -3.363 RESID 647 (D): CA 54.323 54.323 57.101 -2.778 RESID 647 (D): CB 38.738 38.738 40.928 -2.190 RESID 647 (D): H 7.012 7.012 7.912 -0.900 RESID 648 (I): N 121.939 121.939 120.881 1.058 RESID 648 (I): HA 3.381 3.381 3.662 -0.281 RESID 648 (I): C 175.243 175.243 178.013 -2.770 RESID 648 (I): CA 63.041 63.041 65.168 -2.127 RESID 648 (I): CB 35.962 35.962 37.952 -1.990 RESID 648 (I): H 8.152 8.152 7.555 0.597 RESID 649 (L): N 117.310 117.310 120.641 -3.331 RESID 649 (L): HA 3.873 3.873 3.758 0.115 RESID 649 (L): C 176.439 176.439 178.834 -2.395 RESID 649 (L): CA 55.885 55.885 58.648 -2.763 RESID 649 (L): CB 39.306 39.306 41.408 -2.102 RESID 649 (L): H 8.638 8.638 8.721 -0.083 RESID 650 (K): N 118.810 118.810 119.183 -0.373 RESID 650 (K): HA 4.046 4.046 3.912 0.134 RESID 650 (K): C 176.801 176.801 179.062 -2.261 RESID 650 (K): CA 57.051 57.051 59.482 -2.431 RESID 650 (K): CB 30.064 30.064 31.986 -1.922 RESID 650 (K): H 7.296 7.296 7.868 -0.572 RESID 651 (E): N 117.713 117.713 118.828 -1.115 RESID 651 (E): HA 4.108 4.108 4.061 0.047 RESID 651 (E): C 176.903 176.903 179.016 -2.113 RESID 651 (E): CA 55.810 55.810 59.057 -3.247 RESID 651 (E): CB 27.448 27.448 29.238 -1.790 RESID 651 (E): H 8.036 8.036 8.291 -0.255 RESID 652 (A): N 121.206 121.206 121.952 -0.746 RESID 652 (A): HA 3.998 3.998 4.056 -0.058 RESID 652 (A): C 176.766 176.766 179.965 -3.199 RESID 652 (A): CA 51.734 51.734 55.168 -3.434 RESID 652 (A): CB 15.316 15.316 18.131 -2.815 RESID 652 (A): H 8.973 8.973 8.569 0.404 RESID 653 (Q): N 117.768 117.768 117.951 -0.183 RESID 653 (Q): HA 4.477 4.477 4.297 0.180 RESID 653 (Q): C 177.388 177.388 179.004 -1.616 RESID 653 (Q): CA 56.060 56.060 58.761 -2.701 RESID 653 (Q): CB 26.769 26.769 28.794 -2.025 RESID 653 (Q): H 8.059 8.059 8.394 -0.335 RESID 654 (Q): N 117.979 117.979 119.356 -1.377 RESID 654 (Q): HA 4.177 4.177 4.023 0.154 RESID 654 (Q): C 174.834 174.834 178.226 -3.392 RESID 654 (Q): CA 55.418 55.418 58.579 -3.161 RESID 654 (Q): CB 25.977 25.977 28.728 -2.751 RESID 654 (Q): H 7.495 7.495 8.065 -0.570 RESID 655 (V): N 110.080 110.080 117.141 -7.061 RESID 655 (V): HA 4.527 4.527 3.828 0.699 RESID 655 (V): C 173.369 173.369 177.029 -3.660 RESID 655 (V): CA 58.067 58.067 64.775 -6.707 RESID 655 (V): CB 28.184 28.184 32.225 -4.041 RESID 655 (V): H 7.197 7.197 8.267 -1.070 RESID 656 (G): N 107.089 107.089 105.714 1.375 RESID 656 (G): C 171.639 171.639 174.490 -2.851 RESID 656 (G): CA 43.311 43.311 44.767 -1.456 RESID 656 (G): H 7.541 7.541 7.833 -0.292 RESID 657 (I): N 121.266 121.266 121.453 -0.187 RESID 657 (I): HA 4.134 4.134 4.192 -0.058 RESID 657 (I): C 171.885 171.885 175.651 -3.766 RESID 657 (I): CA 58.230 58.230 61.265 -3.035 RESID 657 (I): CB 35.191 35.191 39.255 -4.064 RESID 657 (I): H 7.633 7.633 8.425 -0.792 RESID 658 (E): N 127.252 127.252 124.377 2.875 RESID 658 (E): HA 4.203 4.203 4.593 -0.390 RESID 658 (E): C 175.316 175.316 178.101 -2.785 RESID 658 (E): CA 54.360 54.360 56.137 -1.777 RESID 658 (E): CB 27.610 27.610 31.402 -3.792 RESID 658 (E): H 8.690 8.690 8.340 0.350 RESID 659 (K): N 124.533 124.533 126.872 -2.339 RESID 659 (K): HA 3.788 3.788 3.823 -0.035 RESID 659 (K): C 175.170 175.170 178.141 -2.971 RESID 659 (K): CA 58.171 58.171 60.260 -2.089 RESID 659 (K): CB 30.117 30.117 32.095 -1.978 RESID 659 (K): H 8.706 8.706 9.259 -0.553 RESID 660 (S): N 113.137 113.137 113.298 -0.161 RESID 660 (S): HA 4.273 4.273 4.437 -0.164 RESID 660 (S): C 173.939 173.939 176.836 -2.897 RESID 660 (S): CA 58.350 58.350 61.633 -3.283 RESID 660 (S): CB 59.504 59.504 62.562 -3.058 RESID 660 (S): H 8.777 8.777 8.664 0.113 RESID 661 (N): N 119.986 119.986 120.874 -0.888 RESID 661 (N): HA 4.706 4.706 4.450 0.256 RESID 661 (N): C 174.516 174.516 177.414 -2.898 RESID 661 (N): CA 52.048 52.048 56.433 -4.385 RESID 661 (N): CB 36.743 36.743 38.607 -1.864 RESID 661 (N): H 7.486 7.486 8.394 -0.908 RESID 662 (I): N 120.639 120.639 120.640 -0.001 RESID 662 (I): HA 3.446 3.446 3.706 -0.260 RESID 662 (I): C 174.252 174.252 177.497 -3.245 RESID 662 (I): CA 62.606 62.606 65.167 -2.561 RESID 662 (I): CB 34.423 34.423 37.929 -3.506 RESID 662 (I): H 7.999 7.999 8.097 -0.098 RESID 663 (E): N 117.706 117.706 120.531 -2.825 RESID 663 (E): HA 3.790 3.790 3.843 -0.053 RESID 663 (E): C 176.509 176.509 178.613 -2.104 RESID 663 (E): CA 57.708 57.708 60.074 -2.366 RESID 663 (E): CB 26.755 26.755 29.287 -2.532 RESID 663 (E): H 8.190 8.190 8.199 -0.009 RESID 664 (K): N 119.586 119.586 121.034 -1.448 RESID 664 (K): HA 4.053 4.053 3.979 0.074 RESID 664 (K): C 175.941 175.941 178.870 -2.929 RESID 664 (K): CA 56.581 56.581 59.657 -3.076 RESID 664 (K): CB 29.823 29.823 32.367 -2.544 RESID 664 (K): H 7.590 7.590 8.310 -0.720 RESID 665 (L): N 119.756 119.756 120.087 -0.331 RESID 665 (L): HA 4.080 4.080 3.963 0.117 RESID 665 (L): C 176.700 176.700 179.138 -2.438 RESID 665 (L): CA 55.385 55.385 58.041 -2.656 RESID 665 (L): CB 39.192 39.192 42.053 -2.861 RESID 665 (L): H 8.075 8.075 8.314 -0.239 RESID 666 (L): N 118.788 118.788 118.658 0.130 RESID 666 (L): HA 3.764 3.764 3.758 0.006 RESID 666 (L): C 176.484 176.484 179.042 -2.558 RESID 666 (L): CA 55.658 55.658 58.178 -2.519 RESID 666 (L): CB 38.611 38.611 40.661 -2.050 RESID 666 (L): H 8.550 8.550 8.661 -0.111 RESID 667 (T): N 115.244 115.244 116.277 -1.033 RESID 667 (T): HA 3.839 3.839 3.988 -0.149 RESID 667 (T): C 173.740 173.740 176.376 -2.636 RESID 667 (T): CA 64.378 64.378 67.737 -3.360 RESID 667 (T): CB 65.748 65.748 68.518 -2.770 RESID 667 (T): H 7.662 7.662 8.109 -0.447 RESID 668 (D): N 122.862 122.862 122.274 0.588 RESID 668 (D): HA 4.383 4.383 4.378 0.005 RESID 668 (D): C 177.192 177.192 178.341 -1.149 RESID 668 (D): CA 55.131 55.131 57.423 -2.292 RESID 668 (D): CB 37.886 37.886 40.918 -3.032 RESID 668 (D): H 8.291 8.291 8.219 0.072 RESID 669 (M): N 119.640 119.640 118.493 1.147 RESID 669 (M): HA 3.917 3.917 4.010 -0.093 RESID 669 (M): C 175.414 175.414 178.774 -3.360 RESID 669 (M): CA 57.234 57.234 59.556 -2.322 RESID 669 (M): CB 32.088 32.088 32.578 -0.490 RESID 669 (M): H 8.809 8.809 8.410 0.399 RESID 670 (R): N 122.614 122.614 117.047 5.567 RESID 670 (R): HA 4.517 4.517 4.572 -0.055 RESID 670 (R): C 177.928 177.928 178.835 -0.907 RESID 670 (R): CA 56.222 56.222 58.309 -2.087 RESID 670 (R): CB 27.304 27.304 29.923 -2.619 RESID 670 (R): H 8.450 8.450 8.331 0.119 RESID 671 (K): N 121.976 121.976 119.243 2.733 RESID 671 (K): HA 4.113 4.113 4.235 -0.122 RESID 671 (K): C 176.143 176.143 178.036 -1.893 RESID 671 (K): CA 57.086 57.086 58.255 -1.169 RESID 671 (K): CB 29.504 29.504 32.570 -3.066 RESID 671 (K): H 8.609 8.609 7.976 0.633 RESID 672 (S): N 111.655 111.655 111.845 -0.190 RESID 672 (S): HA 4.469 4.469 4.486 -0.017 RESID 672 (S): C 171.692 171.692 175.313 -3.621 RESID 672 (S): CA 56.790 56.790 58.846 -2.055 RESID 672 (S): CB 61.343 61.343 64.638 -3.295 RESID 672 (S): H 7.884 7.884 8.275 -0.391 RESID 673 (G): N 108.029 108.029 108.212 -0.183 RESID 673 (G): C 171.492 171.492 174.983 -3.491 RESID 673 (G): CA 43.275 43.275 45.163 -1.888 RESID 673 (G): H 7.774 7.774 8.139 -0.365 RESID 674 (I): N 116.193 116.193 121.071 -4.878 RESID 674 (I): HA 4.101 4.101 4.105 -0.004 RESID 674 (I): C 173.980 173.980 175.693 -1.713 RESID 674 (I): CA 60.242 60.242 63.286 -3.044 RESID 674 (I): CB 36.804 36.804 38.840 -2.036 RESID 674 (I): H 8.026 8.026 8.211 -0.185 RESID 675 (I): N 108.928 108.928 113.347 -4.419 RESID 675 (I): HA 5.358 5.358 4.610 0.748 RESID 675 (I): C 170.797 170.797 173.661 -2.864 RESID 675 (I): CA 56.024 56.024 58.720 -2.696 RESID 675 (I): CB 39.486 39.486 41.917 -2.431 RESID 675 (I): H 7.120 7.120 7.312 -0.192 RESID 676 (Y): N 118.062 118.062 116.310 1.752 RESID 676 (Y): HA 4.995 4.995 5.035 -0.040 RESID 676 (Y): C 170.020 170.020 173.914 -3.894 RESID 676 (Y): CA 52.893 52.893 55.164 -2.271 RESID 676 (Y): CB 38.516 38.516 40.524 -2.008 RESID 676 (Y): H 9.380 9.380 8.876 0.504 RESID 677 (E): N 123.578 123.578 121.952 1.626 RESID 677 (E): HA 3.826 3.826 3.183 0.643 RESID 677 (E): C 172.146 172.146 175.635 -3.489 RESID 677 (E): CA 52.476 52.476 55.937 -3.461 RESID 677 (E): CB 26.612 26.612 28.903 -2.291 RESID 677 (E): H 8.951 8.951 8.859 0.092 RESID 678 (A): N 133.220 133.220 131.162 2.058 RESID 678 (A): HA 4.041 4.041 4.310 -0.269 RESID 678 (A): C 175.219 175.219 176.887 -1.668 RESID 678 (A): CA 51.601 51.601 53.633 -2.031 RESID 678 (A): CB 16.599 16.599 20.189 -3.590 RESID 678 (A): H 7.912 7.912 8.767 -0.855 RESID 679 (K): N 115.687 115.687 115.671 0.016 RESID 679 (K): HA 4.435 4.435 4.706 -0.271 RESID 679 (K): CA 51.016 51.016 52.713 -1.697 RESID 679 (K): CB 30.995 30.995 33.616 -2.621 RESID 679 (K): H 8.215 8.215 7.998 0.217 RESID 680 (P): HA 4.019 4.019 4.262 -0.243 RESID 680 (P): C 174.504 174.504 176.700 -2.196 RESID 680 (P): CA 62.518 62.518 64.399 -1.881 RESID 680 (P): CB 28.315 28.315 30.963 -2.648 RESID 681 (E): N 118.851 118.851 118.085 0.766 RESID 681 (E): HA 3.438 3.438 4.020 -0.582 RESID 681 (E): C 172.890 172.890 174.971 -2.081 RESID 681 (E): CA 54.481 54.481 58.140 -3.659 RESID 681 (E): CB 24.789 24.789 27.882 -3.093 RESID 681 (E): H 10.003 10.003 8.766 1.237 RESID 682 (C): N 120.934 120.934 117.020 3.914 RESID 682 (C): HA 5.027 5.027 5.515 -0.488 RESID 682 (C): C 171.905 171.905 173.753 -1.848 RESID 682 (C): CA 54.244 54.244 57.624 -3.380 RESID 682 (C): CB 45.295 45.295 31.469 13.826 RESID 682 (C): H 7.860 7.860 8.013 -0.153 RESID 683 (Y): N 126.183 126.183 122.146 4.037 RESID 683 (Y): HA 5.224 5.224 5.419 -0.195 RESID 683 (Y): C 173.008 173.008 174.203 -1.195 RESID 683 (Y): CA 56.568 56.568 56.729 -0.161 RESID 683 (Y): CB 40.952 40.952 42.823 -1.871 RESID 683 (Y): H 9.297 9.297 9.477 -0.180 RESID 684 (K): N 118.604 118.604 120.149 -1.545 RESID 684 (K): HA 4.437 4.437 4.844 -0.407 RESID 684 (K): C 171.628 171.628 174.980 -3.352 RESID 684 (K): CA 52.303 52.303 53.899 -1.596 RESID 684 (K): CB 34.677 34.677 36.718 -2.041 RESID 684 (K): H 8.630 8.630 9.294 -0.664 RESID 685 (K): N 122.869 122.869 126.596 -3.727 RESID 685 (K): HA 4.644 4.644 4.056 0.588 RESID 685 (K): C 173.337 173.337 176.974 -3.637 RESID 685 (K): CA 54.253 54.253 56.217 -1.964 RESID 685 (K): CB 30.927 30.927 32.139 -1.212 RESID 685 (K): H 8.969 8.969 8.695 0.274 N HA C CA CB H RESID 602 (H): ----- -0.094 -1.953 -0.834 -2.118 ----- RESID 603 (M): 0.229 -0.170 -3.130 -2.098 -3.109 -0.200 RESID 604 (G): 1.570 ----- -2.193 -2.017 ----- -0.822 RESID 605 (E): 1.043 -0.097 -2.627 -2.314 -3.089 -0.396 RESID 606 (S): 2.869 -0.011 -3.915 -2.575 -2.513 0.302 RESID 607 (G): 0.643 ----- -2.753 -3.192 ----- -0.265 RESID 608 (K): 0.606 0.437 -3.047 -2.978 -1.222 0.027 RESID 609 (I): 3.339 0.225 -2.869 -2.854 -2.058 -0.351 RESID 610 (D): 6.341 0.272 -3.751 -4.439 -2.618 0.645 RESID 611 (I): 1.336 0.173 -3.648 -4.970 -2.239 -0.095 RESID 612 (D): 2.254 0.015 -3.389 -4.149 -1.791 -0.297 RESID 613 (T): 0.580 -0.059 -2.015 -2.756 -2.436 0.230 RESID 614 (I): 2.011 0.067 -2.843 -3.854 -2.878 0.560 RESID 615 (M): 2.433 -0.221 -3.501 -5.045 -3.312 -0.053 RESID 616 (T): 0.537 -0.099 -3.386 -3.862 -2.619 -0.546 RESID 617 (G): 3.526 ----- -2.421 -2.633 ----- 0.871 RESID 618 (K): 0.445 -0.159 ----- -2.094 -5.327 -0.045 RESID 619 (P): ----- -0.180 -3.188 -2.241 -3.164 ----- RESID 620 (K): 3.402 0.074 -3.782 -2.993 -0.893 0.024 RESID 621 (S): -0.654 -0.074 -2.875 -3.463 -1.592 0.366 RESID 622 (A): 0.198 0.190 -2.180 -3.114 -2.336 -0.326 RESID 623 (R): -0.445 -0.004 -2.676 -1.935 -1.963 -0.113 RESID 624 (E): -2.346 -0.051 -1.510 -2.468 -2.435 -0.322 RESID 625 (K): 0.994 -0.312 -3.750 -1.528 -2.174 0.007 RESID 626 (M): -0.917 -0.411 -3.153 0.096 -1.357 -0.206 RESID 627 (M): -1.241 0.140 -1.966 -2.282 -2.274 -0.589 RESID 628 (K): -0.912 -0.011 -3.611 -4.428 -3.740 -0.019 RESID 629 (I): -0.952 -0.088 -3.059 -3.182 -4.146 -0.270 RESID 630 (I): 2.639 -0.165 -3.751 -2.491 -2.600 -0.165 RESID 631 (E): -1.698 0.100 -1.988 -3.013 -2.552 -0.344 RESID 632 (I): 0.835 0.016 -2.585 -3.046 -2.001 -0.281 RESID 633 (I): 0.637 -0.224 -3.540 -1.704 -1.690 0.294 RESID 634 (D): -1.643 0.084 -2.216 -3.088 -2.393 0.243 RESID 635 (S): -1.925 0.021 -2.946 -2.652 -2.917 -0.131 RESID 636 (L): -0.006 0.245 -2.547 -3.793 -2.197 -0.216 RESID 637 (A): 1.687 -0.202 -4.598 -3.695 -2.804 0.137 RESID 638 (V): -0.708 0.068 -1.842 -2.386 -2.640 -0.385 RESID 639 (S): 0.723 -0.168 -1.133 -2.238 -2.712 0.197 RESID 640 (S): -0.993 -0.011 -3.095 -2.517 -2.198 0.216 RESID 641 (E): -1.281 -0.203 -2.920 -1.489 -2.382 -0.416 RESID 642 (C): -2.678 -0.422 -5.008 -5.320 9.591 0.285 RESID 643 (A): -0.454 0.210 -3.770 -4.213 -0.605 0.663 RESID 644 (K): 6.128 -0.254 -0.113 -0.838 -3.669 1.721 RESID 645 (V): -2.774 0.108 -3.311 -2.084 -2.119 -0.850 RESID 646 (K): -2.499 0.110 -2.813 -2.927 -2.535 0.861 RESID 647 (D): 0.009 0.143 -3.363 -2.778 -2.190 -0.900 RESID 648 (I): 1.058 -0.281 -2.770 -2.127 -1.990 0.597 RESID 649 (L): -3.331 0.115 -2.395 -2.763 -2.102 -0.083 RESID 650 (K): -0.373 0.134 -2.261 -2.431 -1.922 -0.572 RESID 651 (E): -1.115 0.047 -2.113 -3.247 -1.790 -0.255 RESID 652 (A): -0.746 -0.058 -3.199 -3.434 -2.815 0.404 RESID 653 (Q): -0.183 0.180 -1.616 -2.701 -2.025 -0.335 RESID 654 (Q): -1.377 0.154 -3.392 -3.161 -2.751 -0.570 RESID 655 (V): -7.061 0.699 -3.660 -6.707 -4.041 -1.070 RESID 656 (G): 1.375 ----- -2.851 -1.456 ----- -0.292 RESID 657 (I): -0.187 -0.058 -3.766 -3.035 -4.064 -0.792 RESID 658 (E): 2.875 -0.390 -2.785 -1.777 -3.792 0.350 RESID 659 (K): -2.339 -0.035 -2.971 -2.089 -1.978 -0.553 RESID 660 (S): -0.161 -0.164 -2.897 -3.283 -3.058 0.113 RESID 661 (N): -0.888 0.256 -2.898 -4.385 -1.864 -0.908 RESID 662 (I): -0.001 -0.260 -3.245 -2.561 -3.506 -0.098 RESID 663 (E): -2.825 -0.053 -2.104 -2.366 -2.532 -0.009 RESID 664 (K): -1.448 0.074 -2.929 -3.076 -2.544 -0.720 RESID 665 (L): -0.331 0.117 -2.438 -2.656 -2.861 -0.239 RESID 666 (L): 0.130 0.006 -2.558 -2.519 -2.050 -0.111 RESID 667 (T): -1.033 -0.149 -2.636 -3.360 -2.770 -0.447 RESID 668 (D): 0.588 0.005 -1.149 -2.292 -3.032 0.072 RESID 669 (M): 1.147 -0.093 -3.360 -2.322 -0.490 0.399 RESID 670 (R): 5.567 -0.055 -0.907 -2.087 -2.619 0.119 RESID 671 (K): 2.733 -0.122 -1.893 -1.169 -3.066 0.633 RESID 672 (S): -0.190 -0.017 -3.621 -2.055 -3.295 -0.391 RESID 673 (G): -0.183 ----- -3.491 -1.888 ----- -0.365 RESID 674 (I): -4.878 -0.004 -1.713 -3.044 -2.036 -0.185 RESID 675 (I): -4.419 0.748 -2.864 -2.696 -2.431 -0.192 RESID 676 (Y): 1.752 -0.040 -3.894 -2.271 -2.008 0.504 RESID 677 (E): 1.626 0.643 -3.489 -3.461 -2.291 0.092 RESID 678 (A): 2.058 -0.269 -1.668 -2.031 -3.590 -0.855 RESID 679 (K): 0.016 -0.271 ----- -1.697 -2.621 0.217 RESID 680 (P): ----- -0.243 -2.196 -1.881 -2.648 ----- RESID 681 (E): 0.766 -0.582 -2.081 -3.659 -3.093 1.237 RESID 682 (C): 3.914 -0.488 -1.848 -3.380 13.826 -0.153 RESID 683 (Y): 4.037 -0.195 -1.195 -0.161 -1.871 -0.180 RESID 684 (K): -1.545 -0.407 -3.352 -1.596 -2.041 -0.664 RESID 685 (K): -3.727 0.588 -3.637 -1.964 -1.212 0.274 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 81 Average Difference: -0.175 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 90 Average Difference: -0.005 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 2.913 ppm Count: 82 Average Difference: 2.787 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 2.960 ppm Count: 85 Average Difference: 2.752 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 3.188 ppm Count: 80 Average Difference: 2.120 +/- 2.396 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 81 Average Difference: 0.074 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.596 -0.121 RESID 601 (S): CA 55.508 55.508 57.590 -2.082 RESID 601 (S): CB 61.220 61.220 64.342 -3.122 RESID 602 (H): HA 4.616 4.616 4.833 -0.217 RESID 602 (H): C 172.320 172.320 172.959 -0.639 RESID 602 (H): CA 53.854 53.854 55.558 -1.704 RESID 602 (H): CB 28.083 28.083 31.470 -3.387 RESID 603 (M): N 121.862 121.862 119.925 1.937 RESID 603 (M): HA 4.425 4.425 4.428 -0.003 RESID 603 (M): C 173.948 173.948 175.761 -1.813 RESID 603 (M): CA 53.108 53.108 56.358 -3.249 RESID 603 (M): CB 30.049 30.049 33.598 -3.549 RESID 603 (M): H 8.394 8.394 9.676 -1.282 RESID 604 (G): N 110.382 110.382 107.103 3.279 RESID 604 (G): C 171.590 171.590 174.146 -2.556 RESID 604 (G): CA 42.617 42.617 44.761 -2.144 RESID 604 (G): H 8.411 8.411 8.248 0.163 RESID 605 (E): N 120.709 120.709 120.514 0.195 RESID 605 (E): HA 4.307 4.307 4.293 0.014 RESID 605 (E): C 174.220 174.220 177.956 -3.736 RESID 605 (E): CA 53.966 53.966 56.418 -2.452 RESID 605 (E): CB 27.611 27.611 30.015 -2.404 RESID 605 (E): H 8.282 8.282 8.232 0.050 RESID 606 (S): N 116.679 116.679 121.708 -5.029 RESID 606 (S): HA 4.405 4.405 4.228 0.177 RESID 606 (S): C 172.455 172.455 175.946 -3.491 RESID 606 (S): CA 56.028 56.028 59.503 -3.475 RESID 606 (S): CB 61.039 61.039 63.182 -2.143 RESID 606 (S): H 8.420 8.420 8.435 -0.015 RESID 607 (G): N 110.716 110.716 110.052 0.664 RESID 607 (G): C 171.173 171.173 174.125 -2.952 RESID 607 (G): CA 42.641 42.641 45.265 -2.624 RESID 607 (G): H 8.386 8.386 8.098 0.288 RESID 608 (K): N 120.785 120.785 121.951 -1.166 RESID 608 (K): HA 4.339 4.339 4.539 -0.200 RESID 608 (K): C 173.673 173.673 175.770 -2.097 RESID 608 (K): CA 53.365 53.365 56.514 -3.150 RESID 608 (K): CB 30.531 30.531 33.380 -2.849 RESID 608 (K): H 8.008 8.008 8.324 -0.316 RESID 609 (I): N 122.404 122.404 117.474 4.930 RESID 609 (I): HA 4.149 4.149 4.062 0.087 RESID 609 (I): C 172.675 172.675 174.576 -1.901 RESID 609 (I): CA 58.003 58.003 60.434 -2.431 RESID 609 (I): CB 36.204 36.204 38.893 -2.689 RESID 609 (I): H 8.186 8.186 7.650 0.536 RESID 610 (D): N 125.357 125.357 120.017 5.340 RESID 610 (D): HA 4.703 4.703 4.445 0.258 RESID 610 (D): C 173.668 173.668 177.303 -3.635 RESID 610 (D): CA 50.702 50.702 53.719 -3.017 RESID 610 (D): CB 38.690 38.690 41.218 -2.529 RESID 610 (D): H 8.369 8.369 7.853 0.516 RESID 611 (I): N 122.494 122.494 121.145 1.349 RESID 611 (I): HA 3.909 3.909 3.750 0.159 RESID 611 (I): C 173.618 173.618 177.226 -3.608 RESID 611 (I): CA 60.040 60.040 64.403 -4.363 RESID 611 (I): CB 35.798 35.798 37.860 -2.062 RESID 611 (I): H 8.284 8.284 8.543 -0.259 RESID 612 (D): N 121.440 121.440 118.615 2.825 RESID 612 (D): HA 4.434 4.434 4.493 -0.059 RESID 612 (D): C 175.129 175.129 178.903 -3.774 RESID 612 (D): CA 53.766 53.766 58.314 -4.548 RESID 612 (D): CB 38.138 38.138 40.172 -2.034 RESID 612 (D): H 8.279 8.279 8.448 -0.169 RESID 613 (T): N 114.422 114.422 116.166 -1.744 RESID 613 (T): HA 4.106 4.106 3.897 0.209 RESID 613 (T): C 173.338 173.338 175.819 -2.481 RESID 613 (T): CA 61.545 61.545 65.755 -4.210 RESID 613 (T): CB 66.267 66.267 68.720 -2.453 RESID 613 (T): H 7.866 7.866 8.243 -0.377 RESID 614 (I): N 121.654 121.654 119.006 2.648 RESID 614 (I): HA 4.029 4.029 3.939 0.090 RESID 614 (I): C 174.471 174.471 177.767 -3.296 RESID 614 (I): CA 60.173 60.173 62.063 -1.890 RESID 614 (I): CB 35.815 35.815 37.697 -1.882 RESID 614 (I): H 7.819 7.819 7.761 0.058 RESID 615 (M): N 119.713 119.713 117.323 2.390 RESID 615 (M): HA 4.478 4.478 4.661 -0.183 RESID 615 (M): C 174.075 174.075 178.065 -3.990 RESID 615 (M): CA 52.764 52.764 57.309 -4.545 RESID 615 (M): CB 29.337 29.337 32.088 -2.751 RESID 615 (M): H 8.188 8.188 8.233 -0.045 RESID 616 (T): N 114.770 114.770 114.453 0.317 RESID 616 (T): HA 4.099 4.099 4.210 -0.111 RESID 616 (T): C 172.535 172.535 175.759 -3.224 RESID 616 (T): CA 61.112 61.112 64.300 -3.188 RESID 616 (T): CB 66.617 66.617 69.333 -2.716 RESID 616 (T): H 7.722 7.722 8.316 -0.594 RESID 617 (G): N 111.384 111.384 106.089 5.295 RESID 617 (G): C 171.437 171.437 173.510 -2.073 RESID 617 (G): CA 42.442 42.442 45.299 -2.857 RESID 617 (G): H 8.431 8.431 7.957 0.474 RESID 618 (K): N 120.996 120.996 120.906 0.090 RESID 618 (K): HA 4.667 4.667 4.852 -0.185 RESID 618 (K): CA 50.828 50.828 52.859 -2.031 RESID 618 (K): CB 29.477 29.477 34.607 -5.130 RESID 618 (K): H 7.821 7.821 8.032 -0.211 RESID 619 (P): HA 4.469 4.469 4.537 -0.068 RESID 619 (P): C 174.453 174.453 178.057 -3.604 RESID 619 (P): CA 60.192 60.192 62.642 -2.450 RESID 619 (P): CB 29.580 29.580 32.514 -2.934 RESID 620 (K): N 123.464 123.464 125.012 -1.548 RESID 620 (K): HA 4.046 4.046 3.879 0.167 RESID 620 (K): C 174.895 174.895 178.351 -3.456 RESID 620 (K): CA 56.289 56.289 59.687 -3.398 RESID 620 (K): CB 30.454 30.454 31.411 -0.957 RESID 620 (K): H 8.728 8.728 8.674 0.054 RESID 621 (S): N 113.921 113.921 114.273 -0.352 RESID 621 (S): HA 4.336 4.336 4.217 0.119 RESID 621 (S): C 173.149 173.149 176.644 -3.495 RESID 621 (S): CA 56.691 56.691 59.932 -3.241 RESID 621 (S): CB 60.689 60.689 62.434 -1.745 RESID 621 (S): H 8.531 8.531 8.336 0.195 RESID 622 (A): N 124.177 124.177 126.260 -2.083 RESID 622 (A): HA 4.168 4.168 3.990 0.178 RESID 622 (A): C 176.804 176.804 178.775 -1.971 RESID 622 (A): CA 52.368 52.368 55.127 -2.759 RESID 622 (A): CB 15.854 15.854 17.907 -2.053 RESID 622 (A): H 7.835 7.835 8.388 -0.553 RESID 623 (R): N 118.263 118.263 119.186 -0.923 RESID 623 (R): HA 3.950 3.950 3.940 0.010 RESID 623 (R): C 175.683 175.683 178.302 -2.619 RESID 623 (R): CA 57.163 57.163 59.386 -2.223 RESID 623 (R): CB 27.451 27.451 29.466 -2.015 RESID 623 (R): H 8.148 8.148 7.896 0.252 RESID 624 (E): N 117.953 117.953 119.641 -1.688 RESID 624 (E): HA 3.968 3.968 4.210 -0.242 RESID 624 (E): C 177.204 177.204 178.043 -0.839 RESID 624 (E): CA 56.857 56.857 58.605 -1.748 RESID 624 (E): CB 26.967 26.967 29.429 -2.462 RESID 624 (E): H 8.143 8.143 8.262 -0.119 RESID 625 (K): N 119.222 119.222 117.265 1.957 RESID 625 (K): HA 3.857 3.857 4.391 -0.534 RESID 625 (K): C 175.480 175.480 178.347 -2.867 RESID 625 (K): CA 57.487 57.487 57.987 -0.500 RESID 625 (K): CB 30.663 30.663 33.169 -2.506 RESID 625 (K): H 7.772 7.772 7.927 -0.155 RESID 626 (M): N 117.883 117.883 120.993 -3.110 RESID 626 (M): HA 3.807 3.807 4.143 -0.336 RESID 626 (M): C 175.278 175.278 178.616 -3.338 RESID 626 (M): CA 57.782 57.782 59.339 -1.557 RESID 626 (M): CB 30.657 30.657 32.962 -2.305 RESID 626 (M): H 8.367 8.367 8.449 -0.082 RESID 627 (M): N 116.185 116.185 116.211 -0.026 RESID 627 (M): HA 4.152 4.152 4.143 0.009 RESID 627 (M): C 176.393 176.393 178.627 -2.234 RESID 627 (M): CA 55.359 55.359 56.769 -1.410 RESID 627 (M): CB 28.803 28.803 30.790 -1.986 RESID 627 (M): H 8.197 8.197 8.671 -0.474 RESID 628 (K): N 119.859 119.859 121.477 -1.618 RESID 628 (K): HA 4.200 4.200 4.195 0.005 RESID 628 (K): C 175.885 175.885 179.015 -3.130 RESID 628 (K): CA 55.077 55.077 58.648 -3.571 RESID 628 (K): CB 28.531 28.531 32.405 -3.874 RESID 628 (K): H 7.700 7.700 7.496 0.204 RESID 629 (I): N 119.001 119.001 120.308 -1.307 RESID 629 (I): HA 3.548 3.548 3.626 -0.078 RESID 629 (I): C 174.891 174.891 178.065 -3.174 RESID 629 (I): CA 62.265 62.265 65.550 -3.285 RESID 629 (I): CB 33.849 33.849 37.988 -4.139 RESID 629 (I): H 7.970 7.970 8.294 -0.324 RESID 630 (I): N 120.737 120.737 116.716 4.021 RESID 630 (I): HA 3.467 3.467 3.546 -0.079 RESID 630 (I): C 173.875 173.875 177.499 -3.624 RESID 630 (I): CA 62.754 62.754 65.837 -3.083 RESID 630 (I): CB 34.277 34.277 36.989 -2.712 RESID 630 (I): H 8.213 8.213 8.146 0.067 RESID 631 (E): N 119.546 119.546 121.251 -1.705 RESID 631 (E): HA 4.065 4.065 3.992 0.073 RESID 631 (E): C 177.300 177.300 178.819 -1.519 RESID 631 (E): CA 56.980 56.980 59.615 -2.635 RESID 631 (E): CB 26.993 26.993 29.608 -2.615 RESID 631 (E): H 7.742 7.742 7.413 0.329 RESID 632 (I): N 121.547 121.547 119.573 1.974 RESID 632 (I): HA 3.683 3.683 3.729 -0.046 RESID 632 (I): C 175.454 175.454 178.710 -3.256 RESID 632 (I): CA 62.656 62.656 63.984 -1.328 RESID 632 (I): CB 35.830 35.830 36.437 -0.607 RESID 632 (I): H 8.013 8.013 8.464 -0.451 RESID 633 (I): N 121.605 121.605 120.807 0.798 RESID 633 (I): HA 3.335 3.335 3.579 -0.244 RESID 633 (I): C 174.558 174.558 178.363 -3.805 RESID 633 (I): CA 63.919 63.919 65.881 -1.962 RESID 633 (I): CB 35.284 35.284 37.047 -1.763 RESID 633 (I): H 8.594 8.594 8.028 0.566 RESID 634 (D): N 118.706 118.706 120.816 -2.110 RESID 634 (D): HA 4.435 4.435 4.437 -0.002 RESID 634 (D): C 176.574 176.574 179.041 -2.467 RESID 634 (D): CA 54.571 54.571 58.050 -3.479 RESID 634 (D): CB 37.914 37.914 40.382 -2.468 RESID 634 (D): H 8.724 8.724 8.412 0.312 RESID 635 (S): N 114.064 114.064 114.945 -0.881 RESID 635 (S): HA 4.232 4.232 4.260 -0.028 RESID 635 (S): C 174.487 174.487 176.225 -1.738 RESID 635 (S): CA 58.540 58.540 60.998 -2.458 RESID 635 (S): CB 60.319 60.319 63.190 -2.871 RESID 635 (S): H 7.992 7.992 8.314 -0.322 RESID 636 (L): N 122.493 122.493 121.103 1.390 RESID 636 (L): HA 4.254 4.254 4.248 0.006 RESID 636 (L): C 176.194 176.194 178.234 -2.040 RESID 636 (L): CA 54.095 54.095 57.545 -3.450 RESID 636 (L): CB 39.706 39.706 42.239 -2.533 RESID 636 (L): H 8.169 8.169 7.926 0.243 RESID 637 (A): N 121.891 121.891 122.718 -0.827 RESID 637 (A): HA 4.089 4.089 4.278 -0.189 RESID 637 (A): C 175.131 175.131 180.351 -5.220 RESID 637 (A): CA 50.336 50.336 54.701 -4.365 RESID 637 (A): CB 15.488 15.488 18.364 -2.876 RESID 637 (A): H 8.482 8.482 8.535 -0.053 RESID 638 (V): N 117.140 117.140 118.596 -1.456 RESID 638 (V): HA 3.935 3.935 3.891 0.044 RESID 638 (V): C 174.712 174.712 176.010 -1.298 RESID 638 (V): CA 62.001 62.001 64.454 -2.454 RESID 638 (V): CB 29.351 29.351 31.751 -2.400 RESID 638 (V): H 7.291 7.291 8.413 -1.122 RESID 639 (S): N 114.143 114.143 114.287 -0.144 RESID 639 (S): HA 4.481 4.481 4.696 -0.215 RESID 639 (S): C 172.122 172.122 172.853 -0.731 RESID 639 (S): CA 56.002 56.002 57.609 -1.607 RESID 639 (S): CB 60.921 60.921 64.009 -3.088 RESID 639 (S): H 7.918 7.918 8.087 -0.169 RESID 640 (S): N 115.370 115.370 115.599 -0.229 RESID 640 (S): HA 4.711 4.711 4.634 0.077 RESID 640 (S): C 171.185 171.185 174.010 -2.825 RESID 640 (S): CA 55.009 55.009 57.685 -2.676 RESID 640 (S): CB 61.974 61.974 66.213 -4.239 RESID 640 (S): H 7.765 7.765 7.724 0.041 RESID 641 (E): N 119.994 119.994 123.460 -3.466 RESID 641 (E): HA 4.044 4.044 4.067 -0.023 RESID 641 (E): C 173.167 173.167 176.312 -3.145 RESID 641 (E): CA 56.651 56.651 58.776 -2.125 RESID 641 (E): CB 27.484 27.484 29.679 -2.195 RESID 641 (E): H 8.363 8.363 8.871 -0.508 RESID 642 (C): N 110.257 110.257 115.126 -4.869 RESID 642 (C): HA 4.459 4.459 4.660 -0.201 RESID 642 (C): C 168.058 168.058 173.243 -5.185 RESID 642 (C): CA 50.946 50.946 55.825 -4.879 RESID 642 (C): CB 41.361 41.361 32.610 8.751 RESID 642 (C): H 7.881 7.881 7.499 0.382 RESID 643 (A): N 123.922 123.922 123.494 0.428 RESID 643 (A): HA 4.638 4.638 4.560 0.078 RESID 643 (A): C 172.517 172.517 176.907 -4.390 RESID 643 (A): CA 47.620 47.620 51.951 -4.331 RESID 643 (A): CB 19.444 19.444 18.564 0.881 RESID 643 (A): H 9.787 9.787 9.032 0.755 RESID 644 (K): N 128.479 128.479 126.557 1.922 RESID 644 (K): HA 4.511 4.511 4.326 0.185 RESID 644 (K): C 176.945 176.945 177.712 -0.767 RESID 644 (K): CA 54.338 54.338 56.823 -2.485 RESID 644 (K): CB 29.942 29.942 32.800 -2.858 RESID 644 (K): H 9.809 9.809 9.192 0.617 RESID 645 (V): N 124.257 124.257 124.972 -0.715 RESID 645 (V): HA 3.648 3.648 3.672 -0.024 RESID 645 (V): C 173.996 173.996 177.470 -3.474 RESID 645 (V): CA 64.862 64.862 66.825 -1.963 RESID 645 (V): CB 29.201 29.201 31.352 -2.151 RESID 645 (V): H 8.458 8.458 8.937 -0.479 RESID 646 (K): N 117.598 117.598 119.803 -2.205 RESID 646 (K): HA 4.007 4.007 3.911 0.096 RESID 646 (K): C 176.047 176.047 178.782 -2.735 RESID 646 (K): CA 57.245 57.245 60.057 -2.812 RESID 646 (K): CB 29.398 29.398 31.562 -2.164 RESID 646 (K): H 8.706 8.706 8.441 0.265 RESID 647 (D): N 119.229 119.229 120.352 -1.123 RESID 647 (D): HA 4.618 4.618 4.419 0.199 RESID 647 (D): C 175.211 175.211 178.607 -3.396 RESID 647 (D): CA 54.323 54.323 56.974 -2.651 RESID 647 (D): CB 38.738 38.738 40.298 -1.560 RESID 647 (D): H 7.012 7.012 7.910 -0.898 RESID 648 (I): N 121.939 121.939 120.274 1.665 RESID 648 (I): HA 3.381 3.381 3.682 -0.301 RESID 648 (I): C 175.243 175.243 178.183 -2.940 RESID 648 (I): CA 63.041 63.041 65.133 -2.092 RESID 648 (I): CB 35.962 35.962 37.873 -1.911 RESID 648 (I): H 8.152 8.152 7.888 0.264 RESID 649 (L): N 117.310 117.310 120.234 -2.924 RESID 649 (L): HA 3.873 3.873 3.824 0.050 RESID 649 (L): C 176.439 176.439 179.202 -2.763 RESID 649 (L): CA 55.885 55.885 58.325 -2.440 RESID 649 (L): CB 39.306 39.306 41.419 -2.113 RESID 649 (L): H 8.638 8.638 8.543 0.095 RESID 650 (K): N 118.810 118.810 119.501 -0.691 RESID 650 (K): HA 4.046 4.046 3.979 0.067 RESID 650 (K): C 176.801 176.801 178.966 -2.165 RESID 650 (K): CA 57.051 57.051 59.193 -2.142 RESID 650 (K): CB 30.064 30.064 32.173 -2.109 RESID 650 (K): H 7.296 7.296 7.957 -0.661 RESID 651 (E): N 117.713 117.713 118.604 -0.891 RESID 651 (E): HA 4.108 4.108 4.141 -0.033 RESID 651 (E): C 176.903 176.903 179.176 -2.273 RESID 651 (E): CA 55.810 55.810 58.676 -2.866 RESID 651 (E): CB 27.448 27.448 29.387 -1.939 RESID 651 (E): H 8.036 8.036 8.353 -0.317 RESID 652 (A): N 121.206 121.206 122.382 -1.176 RESID 652 (A): HA 3.998 3.998 4.068 -0.070 RESID 652 (A): C 176.766 176.766 179.827 -3.061 RESID 652 (A): CA 51.734 51.734 55.255 -3.521 RESID 652 (A): CB 15.316 15.316 18.199 -2.883 RESID 652 (A): H 8.973 8.973 8.639 0.334 RESID 653 (Q): N 117.768 117.768 117.518 0.250 RESID 653 (Q): HA 4.477 4.477 4.254 0.223 RESID 653 (Q): C 177.388 177.388 178.715 -1.327 RESID 653 (Q): CA 56.060 56.060 58.219 -2.159 RESID 653 (Q): CB 26.769 26.769 28.712 -1.943 RESID 653 (Q): H 8.059 8.059 7.997 0.062 RESID 654 (Q): N 117.979 117.979 118.608 -0.629 RESID 654 (Q): HA 4.177 4.177 4.099 0.078 RESID 654 (Q): C 174.834 174.834 178.200 -3.366 RESID 654 (Q): CA 55.418 55.418 58.113 -2.695 RESID 654 (Q): CB 25.977 25.977 28.275 -2.298 RESID 654 (Q): H 7.495 7.495 7.935 -0.440 RESID 655 (V): N 110.080 110.080 117.155 -7.075 RESID 655 (V): HA 4.527 4.527 3.852 0.675 RESID 655 (V): C 173.369 173.369 176.789 -3.420 RESID 655 (V): CA 58.067 58.067 64.270 -6.203 RESID 655 (V): CB 28.184 28.184 32.356 -4.172 RESID 655 (V): H 7.197 7.197 7.899 -0.702 RESID 656 (G): N 107.089 107.089 106.018 1.071 RESID 656 (G): C 171.639 171.639 174.874 -3.235 RESID 656 (G): CA 43.311 43.311 44.657 -1.346 RESID 656 (G): H 7.541 7.541 7.773 -0.232 RESID 657 (I): N 121.266 121.266 120.659 0.607 RESID 657 (I): HA 4.134 4.134 4.265 -0.131 RESID 657 (I): C 171.885 171.885 175.850 -3.965 RESID 657 (I): CA 58.230 58.230 59.631 -1.401 RESID 657 (I): CB 35.191 35.191 38.217 -3.026 RESID 657 (I): H 7.633 7.633 8.244 -0.611 RESID 658 (E): N 127.252 127.252 120.201 7.051 RESID 658 (E): HA 4.203 4.203 4.575 -0.372 RESID 658 (E): C 175.316 175.316 177.118 -1.802 RESID 658 (E): CA 54.360 54.360 54.510 -0.149 RESID 658 (E): CB 27.610 27.610 32.199 -4.589 RESID 658 (E): H 8.690 8.690 8.195 0.495 RESID 659 (K): N 124.533 124.533 126.309 -1.776 RESID 659 (K): HA 3.788 3.788 3.844 -0.056 RESID 659 (K): C 175.170 175.170 178.012 -2.842 RESID 659 (K): CA 58.171 58.171 59.938 -1.767 RESID 659 (K): CB 30.117 30.117 31.990 -1.873 RESID 659 (K): H 8.706 8.706 9.060 -0.354 RESID 660 (S): N 113.137 113.137 115.402 -2.265 RESID 660 (S): HA 4.273 4.273 4.419 -0.146 RESID 660 (S): C 173.939 173.939 176.567 -2.628 RESID 660 (S): CA 58.350 58.350 61.594 -3.244 RESID 660 (S): CB 59.504 59.504 62.949 -3.445 RESID 660 (S): H 8.777 8.777 8.629 0.148 RESID 661 (N): N 119.986 119.986 120.532 -0.546 RESID 661 (N): HA 4.706 4.706 4.525 0.181 RESID 661 (N): C 174.516 174.516 177.213 -2.697 RESID 661 (N): CA 52.048 52.048 56.299 -4.251 RESID 661 (N): CB 36.743 36.743 38.592 -1.849 RESID 661 (N): H 7.486 7.486 8.344 -0.858 RESID 662 (I): N 120.639 120.639 120.446 0.193 RESID 662 (I): HA 3.446 3.446 3.799 -0.353 RESID 662 (I): C 174.252 174.252 177.871 -3.619 RESID 662 (I): CA 62.606 62.606 63.575 -0.969 RESID 662 (I): CB 34.423 34.423 36.947 -2.525 RESID 662 (I): H 7.999 7.999 8.130 -0.131 RESID 663 (E): N 117.706 117.706 120.813 -3.107 RESID 663 (E): HA 3.790 3.790 3.893 -0.103 RESID 663 (E): C 176.509 176.509 179.123 -2.614 RESID 663 (E): CA 57.708 57.708 60.383 -2.675 RESID 663 (E): CB 26.755 26.755 29.434 -2.679 RESID 663 (E): H 8.190 8.190 8.296 -0.106 RESID 664 (K): N 119.586 119.586 120.265 -0.679 RESID 664 (K): HA 4.053 4.053 4.029 0.024 RESID 664 (K): C 175.941 175.941 178.914 -2.973 RESID 664 (K): CA 56.581 56.581 59.388 -2.807 RESID 664 (K): CB 29.823 29.823 32.208 -2.385 RESID 664 (K): H 7.590 7.590 8.193 -0.603 RESID 665 (L): N 119.756 119.756 120.561 -0.805 RESID 665 (L): HA 4.080 4.080 4.110 -0.030 RESID 665 (L): C 176.700 176.700 178.841 -2.141 RESID 665 (L): CA 55.385 55.385 57.572 -2.187 RESID 665 (L): CB 39.192 39.192 42.041 -2.849 RESID 665 (L): H 8.075 8.075 8.075 -0.000 RESID 666 (L): N 118.788 118.788 120.004 -1.216 RESID 666 (L): HA 3.764 3.764 3.632 0.132 RESID 666 (L): C 176.484 176.484 178.807 -2.323 RESID 666 (L): CA 55.658 55.658 58.170 -2.512 RESID 666 (L): CB 38.611 38.611 40.948 -2.337 RESID 666 (L): H 8.550 8.550 8.595 -0.045 RESID 667 (T): N 115.244 115.244 115.982 -0.738 RESID 667 (T): HA 3.839 3.839 3.914 -0.075 RESID 667 (T): C 173.740 173.740 176.213 -2.473 RESID 667 (T): CA 64.378 64.378 67.745 -3.366 RESID 667 (T): CB 65.748 65.748 68.118 -2.370 RESID 667 (T): H 7.662 7.662 8.046 -0.384 RESID 668 (D): N 122.862 122.862 122.109 0.753 RESID 668 (D): HA 4.383 4.383 4.319 0.064 RESID 668 (D): C 177.192 177.192 178.406 -1.214 RESID 668 (D): CA 55.131 55.131 57.346 -2.215 RESID 668 (D): CB 37.886 37.886 40.904 -3.018 RESID 668 (D): H 8.291 8.291 8.297 -0.006 RESID 669 (M): N 119.640 119.640 118.358 1.282 RESID 669 (M): HA 3.917 3.917 4.003 -0.086 RESID 669 (M): C 175.414 175.414 178.641 -3.227 RESID 669 (M): CA 57.234 57.234 59.379 -2.145 RESID 669 (M): CB 32.088 32.088 32.456 -0.368 RESID 669 (M): H 8.809 8.809 8.409 0.400 RESID 670 (R): N 122.614 122.614 118.458 4.156 RESID 670 (R): HA 4.517 4.517 4.539 -0.022 RESID 670 (R): C 177.928 177.928 178.950 -1.022 RESID 670 (R): CA 56.222 56.222 58.414 -2.192 RESID 670 (R): CB 27.304 27.304 29.823 -2.519 RESID 670 (R): H 8.450 8.450 8.440 0.010 RESID 671 (K): N 121.976 121.976 119.990 1.986 RESID 671 (K): HA 4.113 4.113 4.152 -0.039 RESID 671 (K): C 176.143 176.143 178.439 -2.296 RESID 671 (K): CA 57.086 57.086 58.673 -1.587 RESID 671 (K): CB 29.504 29.504 32.568 -3.064 RESID 671 (K): H 8.609 8.609 8.218 0.391 RESID 672 (S): N 111.655 111.655 112.820 -1.165 RESID 672 (S): HA 4.469 4.469 4.393 0.076 RESID 672 (S): C 171.692 171.692 175.445 -3.753 RESID 672 (S): CA 56.790 56.790 58.971 -2.181 RESID 672 (S): CB 61.343 61.343 64.018 -2.675 RESID 672 (S): H 7.884 7.884 8.175 -0.291 RESID 673 (G): N 108.029 108.029 108.852 -0.823 RESID 673 (G): C 171.492 171.492 175.179 -3.687 RESID 673 (G): CA 43.275 43.275 45.525 -2.250 RESID 673 (G): H 7.774 7.774 7.933 -0.159 RESID 674 (I): N 116.193 116.193 120.186 -3.993 RESID 674 (I): HA 4.101 4.101 3.855 0.246 RESID 674 (I): C 173.980 173.980 175.356 -1.376 RESID 674 (I): CA 60.242 60.242 63.760 -3.518 RESID 674 (I): CB 36.804 36.804 38.394 -1.590 RESID 674 (I): H 8.026 8.026 8.202 -0.176 RESID 675 (I): N 108.928 108.928 113.044 -4.116 RESID 675 (I): HA 5.358 5.358 4.456 0.902 RESID 675 (I): C 170.797 170.797 173.899 -3.102 RESID 675 (I): CA 56.024 56.024 58.992 -2.967 RESID 675 (I): CB 39.486 39.486 41.617 -2.131 RESID 675 (I): H 7.120 7.120 7.289 -0.169 RESID 676 (Y): N 118.062 118.062 118.232 -0.170 RESID 676 (Y): HA 4.995 4.995 5.137 -0.142 RESID 676 (Y): C 170.020 170.020 175.763 -5.743 RESID 676 (Y): CA 52.893 52.893 54.792 -1.899 RESID 676 (Y): CB 38.516 38.516 39.407 -0.891 RESID 676 (Y): H 9.380 9.380 9.146 0.234 RESID 677 (E): N 123.578 123.578 123.173 0.405 RESID 677 (E): HA 3.826 3.826 3.523 0.303 RESID 677 (E): C 172.146 172.146 178.710 -6.564 RESID 677 (E): CA 52.476 52.476 59.982 -7.506 RESID 677 (E): CB 26.612 26.612 29.493 -2.881 RESID 677 (E): H 8.951 8.951 9.032 -0.081 RESID 678 (A): N 133.220 133.220 120.265 12.955 RESID 678 (A): HA 4.041 4.041 3.941 0.100 RESID 678 (A): C 175.219 175.219 176.758 -1.539 RESID 678 (A): CA 51.601 51.601 53.908 -2.307 RESID 678 (A): CB 16.599 16.599 17.619 -1.020 RESID 678 (A): H 7.912 7.912 8.383 -0.471 RESID 679 (K): N 115.687 115.687 117.206 -1.519 RESID 679 (K): HA 4.435 4.435 4.623 -0.188 RESID 679 (K): CA 51.016 51.016 52.422 -1.406 RESID 679 (K): CB 30.995 30.995 34.579 -3.584 RESID 679 (K): H 8.215 8.215 7.656 0.559 RESID 680 (P): HA 4.019 4.019 4.262 -0.243 RESID 680 (P): C 174.504 174.504 177.236 -2.732 RESID 680 (P): CA 62.518 62.518 63.590 -1.072 RESID 680 (P): CB 28.315 28.315 31.988 -3.673 RESID 681 (E): N 118.851 118.851 118.383 0.468 RESID 681 (E): HA 3.438 3.438 3.972 -0.534 RESID 681 (E): C 172.890 172.890 175.033 -2.143 RESID 681 (E): CA 54.481 54.481 57.968 -3.487 RESID 681 (E): CB 24.789 24.789 29.098 -4.309 RESID 681 (E): H 10.003 10.003 8.737 1.266 RESID 682 (C): N 120.934 120.934 114.975 5.959 RESID 682 (C): HA 5.027 5.027 5.164 -0.137 RESID 682 (C): C 171.905 171.905 172.806 -0.901 RESID 682 (C): CA 54.244 54.244 57.492 -3.248 RESID 682 (C): CB 45.295 45.295 31.536 13.759 RESID 682 (C): H 7.860 7.860 7.292 0.568 RESID 683 (Y): N 126.183 126.183 119.318 6.865 RESID 683 (Y): HA 5.224 5.224 5.334 -0.110 RESID 683 (Y): C 173.008 173.008 174.094 -1.086 RESID 683 (Y): CA 56.568 56.568 57.169 -0.601 RESID 683 (Y): CB 40.952 40.952 43.301 -2.349 RESID 683 (Y): H 9.297 9.297 9.220 0.077 RESID 684 (K): N 118.604 118.604 118.285 0.319 RESID 684 (K): HA 4.437 4.437 4.902 -0.465 RESID 684 (K): C 171.628 171.628 175.094 -3.466 RESID 684 (K): CA 52.303 52.303 54.404 -2.101 RESID 684 (K): CB 34.677 34.677 37.192 -2.515 RESID 684 (K): H 8.630 8.630 9.396 -0.766 RESID 685 (K): N 122.869 122.869 122.968 -0.099 RESID 685 (K): HA 4.644 4.644 4.013 0.631 RESID 685 (K): C 173.337 173.337 176.546 -3.209 RESID 685 (K): CA 54.253 54.253 56.537 -2.284 RESID 685 (K): CB 30.927 30.927 32.373 -1.446 RESID 685 (K): H 8.969 8.969 8.636 0.333 N HA C CA CB H RESID 602 (H): ----- -0.217 -0.639 -1.704 -3.387 ----- RESID 603 (M): 1.937 -0.003 -1.813 -3.249 -3.549 -1.282 RESID 604 (G): 3.279 ----- -2.556 -2.144 ----- 0.163 RESID 605 (E): 0.195 0.014 -3.736 -2.452 -2.404 0.050 RESID 606 (S): -5.029 0.177 -3.491 -3.475 -2.143 -0.015 RESID 607 (G): 0.664 ----- -2.952 -2.624 ----- 0.288 RESID 608 (K): -1.166 -0.200 -2.097 -3.150 -2.849 -0.316 RESID 609 (I): 4.930 0.087 -1.901 -2.431 -2.689 0.536 RESID 610 (D): 5.340 0.258 -3.635 -3.017 -2.529 0.516 RESID 611 (I): 1.349 0.159 -3.608 -4.363 -2.062 -0.259 RESID 612 (D): 2.825 -0.059 -3.774 -4.548 -2.034 -0.169 RESID 613 (T): -1.744 0.209 -2.481 -4.210 -2.453 -0.377 RESID 614 (I): 2.648 0.090 -3.296 -1.890 -1.882 0.058 RESID 615 (M): 2.390 -0.183 -3.990 -4.545 -2.751 -0.045 RESID 616 (T): 0.317 -0.111 -3.224 -3.188 -2.716 -0.594 RESID 617 (G): 5.295 ----- -2.073 -2.857 ----- 0.474 RESID 618 (K): 0.090 -0.185 ----- -2.031 -5.130 -0.211 RESID 619 (P): ----- -0.068 -3.604 -2.450 -2.934 ----- RESID 620 (K): -1.548 0.167 -3.456 -3.398 -0.957 0.054 RESID 621 (S): -0.352 0.119 -3.495 -3.241 -1.745 0.195 RESID 622 (A): -2.083 0.178 -1.971 -2.759 -2.053 -0.553 RESID 623 (R): -0.923 0.010 -2.619 -2.223 -2.015 0.252 RESID 624 (E): -1.688 -0.242 -0.839 -1.748 -2.462 -0.119 RESID 625 (K): 1.957 -0.534 -2.867 -0.500 -2.506 -0.155 RESID 626 (M): -3.110 -0.336 -3.338 -1.557 -2.305 -0.082 RESID 627 (M): -0.026 0.009 -2.234 -1.410 -1.986 -0.474 RESID 628 (K): -1.618 0.005 -3.130 -3.571 -3.874 0.204 RESID 629 (I): -1.307 -0.078 -3.174 -3.285 -4.139 -0.324 RESID 630 (I): 4.021 -0.079 -3.624 -3.083 -2.712 0.067 RESID 631 (E): -1.705 0.073 -1.519 -2.635 -2.615 0.329 RESID 632 (I): 1.974 -0.046 -3.256 -1.328 -0.607 -0.451 RESID 633 (I): 0.798 -0.244 -3.805 -1.962 -1.763 0.566 RESID 634 (D): -2.110 -0.002 -2.467 -3.479 -2.468 0.312 RESID 635 (S): -0.881 -0.028 -1.738 -2.458 -2.871 -0.322 RESID 636 (L): 1.390 0.006 -2.040 -3.450 -2.533 0.243 RESID 637 (A): -0.827 -0.189 -5.220 -4.365 -2.876 -0.053 RESID 638 (V): -1.456 0.044 -1.298 -2.454 -2.400 -1.122 RESID 639 (S): -0.144 -0.215 -0.731 -1.607 -3.088 -0.169 RESID 640 (S): -0.229 0.077 -2.825 -2.676 -4.239 0.041 RESID 641 (E): -3.466 -0.023 -3.145 -2.125 -2.195 -0.508 RESID 642 (C): -4.869 -0.201 -5.185 -4.879 8.751 0.382 RESID 643 (A): 0.428 0.078 -4.390 -4.331 0.881 0.755 RESID 644 (K): 1.922 0.185 -0.767 -2.485 -2.858 0.617 RESID 645 (V): -0.715 -0.024 -3.474 -1.963 -2.151 -0.479 RESID 646 (K): -2.205 0.096 -2.735 -2.812 -2.164 0.265 RESID 647 (D): -1.123 0.199 -3.396 -2.651 -1.560 -0.898 RESID 648 (I): 1.665 -0.301 -2.940 -2.092 -1.911 0.264 RESID 649 (L): -2.924 0.050 -2.763 -2.440 -2.113 0.095 RESID 650 (K): -0.691 0.067 -2.165 -2.142 -2.109 -0.661 RESID 651 (E): -0.891 -0.033 -2.273 -2.866 -1.939 -0.317 RESID 652 (A): -1.176 -0.070 -3.061 -3.521 -2.883 0.334 RESID 653 (Q): 0.250 0.223 -1.327 -2.159 -1.943 0.062 RESID 654 (Q): -0.629 0.078 -3.366 -2.695 -2.298 -0.440 RESID 655 (V): -7.075 0.675 -3.420 -6.203 -4.172 -0.702 RESID 656 (G): 1.071 ----- -3.235 -1.346 ----- -0.232 RESID 657 (I): 0.607 -0.131 -3.965 -1.401 -3.026 -0.611 RESID 658 (E): 7.051 -0.372 -1.802 -0.149 -4.589 0.495 RESID 659 (K): -1.776 -0.056 -2.842 -1.767 -1.873 -0.354 RESID 660 (S): -2.265 -0.146 -2.628 -3.244 -3.445 0.148 RESID 661 (N): -0.546 0.181 -2.697 -4.251 -1.849 -0.858 RESID 662 (I): 0.193 -0.353 -3.619 -0.969 -2.525 -0.131 RESID 663 (E): -3.107 -0.103 -2.614 -2.675 -2.679 -0.106 RESID 664 (K): -0.679 0.024 -2.973 -2.807 -2.385 -0.603 RESID 665 (L): -0.805 -0.030 -2.141 -2.187 -2.849 -0.000 RESID 666 (L): -1.216 0.132 -2.323 -2.512 -2.337 -0.045 RESID 667 (T): -0.738 -0.075 -2.473 -3.366 -2.370 -0.384 RESID 668 (D): 0.753 0.064 -1.214 -2.215 -3.018 -0.006 RESID 669 (M): 1.282 -0.086 -3.227 -2.145 -0.368 0.400 RESID 670 (R): 4.156 -0.022 -1.022 -2.192 -2.519 0.010 RESID 671 (K): 1.986 -0.039 -2.296 -1.587 -3.064 0.391 RESID 672 (S): -1.165 0.076 -3.753 -2.181 -2.675 -0.291 RESID 673 (G): -0.823 ----- -3.687 -2.250 ----- -0.159 RESID 674 (I): -3.993 0.246 -1.376 -3.518 -1.590 -0.176 RESID 675 (I): -4.116 0.902 -3.102 -2.967 -2.131 -0.169 RESID 676 (Y): -0.170 -0.142 -5.743 -1.899 -0.891 0.234 RESID 677 (E): 0.405 0.303 -6.564 -7.506 -2.881 -0.081 RESID 678 (A): 12.955 0.100 -1.539 -2.307 -1.020 -0.471 RESID 679 (K): -1.519 -0.188 ----- -1.406 -3.584 0.559 RESID 680 (P): ----- -0.243 -2.732 -1.072 -3.673 ----- RESID 681 (E): 0.468 -0.534 -2.143 -3.487 -4.309 1.266 RESID 682 (C): 5.959 -0.137 -0.901 -3.248 13.759 0.568 RESID 683 (Y): 6.865 -0.110 -1.086 -0.601 -2.349 0.077 RESID 684 (K): 0.319 -0.465 -3.466 -2.101 -2.515 -0.766 RESID 685 (K): -0.099 0.631 -3.209 -2.284 -1.446 0.333 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 81 Average Difference: -0.161 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 90 Average Difference: -0.006 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 3.008 ppm Count: 82 Average Difference: 2.796 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 2.902 ppm Count: 85 Average Difference: 2.666 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 3.197 ppm Count: 80 Average Difference: 2.146 +/- 2.385 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 81 Average Difference: 0.061 +/- 0.443 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.340 0.135 RESID 601 (S): CA 55.508 55.508 59.779 -4.271 RESID 601 (S): CB 61.220 61.220 62.199 -0.979 RESID 602 (H): HA 4.616 4.616 4.855 -0.239 RESID 602 (H): C 172.320 172.320 174.745 -2.425 RESID 602 (H): CA 53.854 53.854 55.301 -1.447 RESID 602 (H): CB 28.083 28.083 31.584 -3.501 RESID 603 (M): N 121.862 121.862 119.650 2.212 RESID 603 (M): HA 4.425 4.425 4.761 -0.336 RESID 603 (M): C 173.948 173.948 175.688 -1.740 RESID 603 (M): CA 53.108 53.108 54.925 -1.817 RESID 603 (M): CB 30.049 30.049 36.400 -6.351 RESID 603 (M): H 8.394 8.394 8.525 -0.131 RESID 604 (G): N 110.382 110.382 109.323 1.059 RESID 604 (G): C 171.590 171.590 172.223 -0.633 RESID 604 (G): CA 42.617 42.617 44.585 -1.968 RESID 604 (G): H 8.411 8.411 8.916 -0.505 RESID 605 (E): N 120.709 120.709 118.565 2.144 RESID 605 (E): HA 4.307 4.307 4.916 -0.609 RESID 605 (E): C 174.220 174.220 176.172 -1.952 RESID 605 (E): CA 53.966 53.966 55.668 -1.702 RESID 605 (E): CB 27.611 27.611 31.596 -3.985 RESID 605 (E): H 8.282 8.282 8.610 -0.328 RESID 606 (S): N 116.679 116.679 116.066 0.613 RESID 606 (S): HA 4.405 4.405 4.391 0.014 RESID 606 (S): C 172.455 172.455 174.648 -2.193 RESID 606 (S): CA 56.028 56.028 58.180 -2.152 RESID 606 (S): CB 61.039 61.039 63.318 -2.279 RESID 606 (S): H 8.420 8.420 8.543 -0.123 RESID 607 (G): N 110.716 110.716 109.609 1.107 RESID 607 (G): C 171.173 171.173 174.937 -3.764 RESID 607 (G): CA 42.641 42.641 44.527 -1.886 RESID 607 (G): H 8.386 8.386 8.498 -0.112 RESID 608 (K): N 120.785 120.785 122.113 -1.328 RESID 608 (K): HA 4.339 4.339 4.281 0.058 RESID 608 (K): C 173.673 173.673 175.545 -1.872 RESID 608 (K): CA 53.365 53.365 55.889 -2.523 RESID 608 (K): CB 30.531 30.531 30.763 -0.232 RESID 608 (K): H 8.008 8.008 8.493 -0.485 RESID 609 (I): N 122.404 122.404 121.022 1.382 RESID 609 (I): HA 4.149 4.149 4.207 -0.058 RESID 609 (I): C 172.675 172.675 174.591 -1.916 RESID 609 (I): CA 58.003 58.003 60.761 -2.758 RESID 609 (I): CB 36.204 36.204 40.361 -4.157 RESID 609 (I): H 8.186 8.186 7.907 0.279 RESID 610 (D): N 125.357 125.357 124.395 0.962 RESID 610 (D): HA 4.703 4.703 4.852 -0.149 RESID 610 (D): C 173.668 173.668 175.068 -1.400 RESID 610 (D): CA 50.702 50.702 52.567 -1.865 RESID 610 (D): CB 38.690 38.690 43.802 -5.112 RESID 610 (D): H 8.369 8.369 8.163 0.206 RESID 611 (I): N 122.494 122.494 120.909 1.585 RESID 611 (I): HA 3.909 3.909 4.087 -0.178 RESID 611 (I): C 173.618 173.618 177.316 -3.698 RESID 611 (I): CA 60.040 60.040 62.958 -2.918 RESID 611 (I): CB 35.798 35.798 38.276 -2.478 RESID 611 (I): H 8.284 8.284 8.439 -0.155 RESID 612 (D): N 121.440 121.440 119.577 1.863 RESID 612 (D): HA 4.434 4.434 4.398 0.036 RESID 612 (D): C 175.129 175.129 178.396 -3.267 RESID 612 (D): CA 53.766 53.766 57.427 -3.661 RESID 612 (D): CB 38.138 38.138 39.359 -1.221 RESID 612 (D): H 8.279 8.279 8.496 -0.217 RESID 613 (T): N 114.422 114.422 113.629 0.793 RESID 613 (T): HA 4.106 4.106 4.104 0.002 RESID 613 (T): C 173.338 173.338 175.602 -2.264 RESID 613 (T): CA 61.545 61.545 64.828 -3.283 RESID 613 (T): CB 66.267 66.267 68.478 -2.211 RESID 613 (T): H 7.866 7.866 8.311 -0.445 RESID 614 (I): N 121.654 121.654 118.876 2.778 RESID 614 (I): HA 4.029 4.029 4.051 -0.022 RESID 614 (I): C 174.471 174.471 177.401 -2.930 RESID 614 (I): CA 60.173 60.173 63.512 -3.339 RESID 614 (I): CB 35.815 35.815 38.907 -3.092 RESID 614 (I): H 7.819 7.819 7.366 0.453 RESID 615 (M): N 119.713 119.713 118.670 1.043 RESID 615 (M): HA 4.478 4.478 4.624 -0.146 RESID 615 (M): C 174.075 174.075 177.622 -3.547 RESID 615 (M): CA 52.764 52.764 57.425 -4.662 RESID 615 (M): CB 29.337 29.337 32.207 -2.870 RESID 615 (M): H 8.188 8.188 8.224 -0.036 RESID 616 (T): N 114.770 114.770 113.963 0.807 RESID 616 (T): HA 4.099 4.099 4.143 -0.044 RESID 616 (T): C 172.535 172.535 176.040 -3.505 RESID 616 (T): CA 61.112 61.112 63.917 -2.805 RESID 616 (T): CB 66.617 66.617 69.104 -2.487 RESID 616 (T): H 7.722 7.722 8.333 -0.611 RESID 617 (G): N 111.384 111.384 107.392 3.992 RESID 617 (G): C 171.437 171.437 173.720 -2.283 RESID 617 (G): CA 42.442 42.442 45.017 -2.575 RESID 617 (G): H 8.431 8.431 7.705 0.726 RESID 618 (K): N 120.996 120.996 120.482 0.514 RESID 618 (K): HA 4.667 4.667 4.818 -0.151 RESID 618 (K): CA 50.828 50.828 52.860 -2.032 RESID 618 (K): CB 29.477 29.477 34.861 -5.384 RESID 618 (K): H 7.821 7.821 7.804 0.017 RESID 619 (P): HA 4.469 4.469 4.459 0.010 RESID 619 (P): C 174.453 174.453 178.217 -3.764 RESID 619 (P): CA 60.192 60.192 62.565 -2.373 RESID 619 (P): CB 29.580 29.580 32.691 -3.111 RESID 620 (K): N 123.464 123.464 122.104 1.360 RESID 620 (K): HA 4.046 4.046 3.883 0.163 RESID 620 (K): C 174.895 174.895 178.459 -3.564 RESID 620 (K): CA 56.289 56.289 59.493 -3.204 RESID 620 (K): CB 30.454 30.454 31.709 -1.255 RESID 620 (K): H 8.728 8.728 8.729 -0.001 RESID 621 (S): N 113.921 113.921 115.160 -1.239 RESID 621 (S): HA 4.336 4.336 4.157 0.179 RESID 621 (S): C 173.149 173.149 176.186 -3.037 RESID 621 (S): CA 56.691 56.691 60.509 -3.818 RESID 621 (S): CB 60.689 60.689 62.592 -1.903 RESID 621 (S): H 8.531 8.531 8.218 0.313 RESID 622 (A): N 124.177 124.177 123.347 0.830 RESID 622 (A): HA 4.168 4.168 3.950 0.218 RESID 622 (A): C 176.804 176.804 178.650 -1.846 RESID 622 (A): CA 52.368 52.368 55.212 -2.844 RESID 622 (A): CB 15.854 15.854 17.843 -1.989 RESID 622 (A): H 7.835 7.835 8.275 -0.440 RESID 623 (R): N 118.263 118.263 119.725 -1.462 RESID 623 (R): HA 3.950 3.950 3.854 0.096 RESID 623 (R): C 175.683 175.683 178.147 -2.464 RESID 623 (R): CA 57.163 57.163 59.368 -2.205 RESID 623 (R): CB 27.451 27.451 29.782 -2.331 RESID 623 (R): H 8.148 8.148 8.105 0.043 RESID 624 (E): N 117.953 117.953 117.959 -0.006 RESID 624 (E): HA 3.968 3.968 4.070 -0.102 RESID 624 (E): C 177.204 177.204 178.813 -1.609 RESID 624 (E): CA 56.857 56.857 59.002 -2.145 RESID 624 (E): CB 26.967 26.967 29.342 -2.375 RESID 624 (E): H 8.143 8.143 8.370 -0.227 RESID 625 (K): N 119.222 119.222 118.179 1.043 RESID 625 (K): HA 3.857 3.857 4.212 -0.355 RESID 625 (K): C 175.480 175.480 178.997 -3.517 RESID 625 (K): CA 57.487 57.487 58.850 -1.363 RESID 625 (K): CB 30.663 30.663 32.804 -2.141 RESID 625 (K): H 7.772 7.772 7.810 -0.038 RESID 626 (M): N 117.883 117.883 119.159 -1.276 RESID 626 (M): HA 3.807 3.807 4.020 -0.213 RESID 626 (M): C 175.278 175.278 178.571 -3.293 RESID 626 (M): CA 57.782 57.782 59.696 -1.914 RESID 626 (M): CB 30.657 30.657 32.572 -1.915 RESID 626 (M): H 8.367 8.367 8.543 -0.176 RESID 627 (M): N 116.185 116.185 117.207 -1.022 RESID 627 (M): HA 4.152 4.152 4.042 0.110 RESID 627 (M): C 176.393 176.393 177.586 -1.193 RESID 627 (M): CA 55.359 55.359 60.147 -4.788 RESID 627 (M): CB 28.803 28.803 32.290 -3.487 RESID 627 (M): H 8.197 8.197 8.762 -0.565 RESID 628 (K): N 119.859 119.859 120.513 -0.654 RESID 628 (K): HA 4.200 4.200 4.049 0.151 RESID 628 (K): C 175.885 175.885 179.252 -3.367 RESID 628 (K): CA 55.077 55.077 59.260 -4.183 RESID 628 (K): CB 28.531 28.531 32.234 -3.703 RESID 628 (K): H 7.700 7.700 7.682 0.018 RESID 629 (I): N 119.001 119.001 120.508 -1.507 RESID 629 (I): HA 3.548 3.548 3.613 -0.065 RESID 629 (I): C 174.891 174.891 177.907 -3.016 RESID 629 (I): CA 62.265 62.265 65.575 -3.310 RESID 629 (I): CB 33.849 33.849 37.916 -4.067 RESID 629 (I): H 7.970 7.970 8.378 -0.408 RESID 630 (I): N 120.737 120.737 117.270 3.467 RESID 630 (I): HA 3.467 3.467 3.606 -0.139 RESID 630 (I): C 173.875 173.875 177.759 -3.884 RESID 630 (I): CA 62.754 62.754 65.124 -2.370 RESID 630 (I): CB 34.277 34.277 36.934 -2.657 RESID 630 (I): H 8.213 8.213 8.149 0.064 RESID 631 (E): N 119.546 119.546 121.029 -1.483 RESID 631 (E): HA 4.065 4.065 3.982 0.083 RESID 631 (E): C 177.300 177.300 179.260 -1.960 RESID 631 (E): CA 56.980 56.980 59.866 -2.886 RESID 631 (E): CB 26.993 26.993 29.624 -2.631 RESID 631 (E): H 7.742 7.742 7.973 -0.231 RESID 632 (I): N 121.547 121.547 121.075 0.472 RESID 632 (I): HA 3.683 3.683 3.649 0.034 RESID 632 (I): C 175.454 175.454 178.107 -2.653 RESID 632 (I): CA 62.656 62.656 65.734 -3.078 RESID 632 (I): CB 35.830 35.830 37.892 -2.062 RESID 632 (I): H 8.013 8.013 8.273 -0.260 RESID 633 (I): N 121.605 121.605 119.588 2.017 RESID 633 (I): HA 3.335 3.335 3.572 -0.237 RESID 633 (I): C 174.558 174.558 177.983 -3.425 RESID 633 (I): CA 63.919 63.919 65.684 -1.765 RESID 633 (I): CB 35.284 35.284 37.106 -1.822 RESID 633 (I): H 8.594 8.594 8.432 0.162 RESID 634 (D): N 118.706 118.706 121.248 -2.542 RESID 634 (D): HA 4.435 4.435 4.367 0.068 RESID 634 (D): C 176.574 176.574 178.502 -1.928 RESID 634 (D): CA 54.571 54.571 58.054 -3.483 RESID 634 (D): CB 37.914 37.914 41.024 -3.110 RESID 634 (D): H 8.724 8.724 8.626 0.098 RESID 635 (S): N 114.064 114.064 115.219 -1.155 RESID 635 (S): HA 4.232 4.232 4.278 -0.046 RESID 635 (S): C 174.487 174.487 176.118 -1.631 RESID 635 (S): CA 58.540 58.540 61.215 -2.675 RESID 635 (S): CB 60.319 60.319 63.173 -2.854 RESID 635 (S): H 7.992 7.992 8.137 -0.145 RESID 636 (L): N 122.493 122.493 121.598 0.895 RESID 636 (L): HA 4.254 4.254 4.294 -0.040 RESID 636 (L): C 176.194 176.194 178.265 -2.071 RESID 636 (L): CA 54.095 54.095 57.051 -2.956 RESID 636 (L): CB 39.706 39.706 41.546 -1.840 RESID 636 (L): H 8.169 8.169 8.027 0.142 RESID 637 (A): N 121.891 121.891 122.768 -0.877 RESID 637 (A): HA 4.089 4.089 4.361 -0.272 RESID 637 (A): C 175.131 175.131 180.766 -5.635 RESID 637 (A): CA 50.336 50.336 54.474 -4.138 RESID 637 (A): CB 15.488 15.488 18.396 -2.908 RESID 637 (A): H 8.482 8.482 8.423 0.059 RESID 638 (V): N 117.140 117.140 117.719 -0.579 RESID 638 (V): HA 3.935 3.935 3.859 0.076 RESID 638 (V): C 174.712 174.712 175.964 -1.252 RESID 638 (V): CA 62.001 62.001 64.242 -2.241 RESID 638 (V): CB 29.351 29.351 32.188 -2.837 RESID 638 (V): H 7.291 7.291 8.337 -1.046 RESID 639 (S): N 114.143 114.143 113.548 0.595 RESID 639 (S): HA 4.481 4.481 4.724 -0.243 RESID 639 (S): C 172.122 172.122 173.061 -0.939 RESID 639 (S): CA 56.002 56.002 57.579 -1.577 RESID 639 (S): CB 60.921 60.921 64.485 -3.564 RESID 639 (S): H 7.918 7.918 7.958 -0.040 RESID 640 (S): N 115.370 115.370 115.631 -0.261 RESID 640 (S): HA 4.711 4.711 4.632 0.079 RESID 640 (S): C 171.185 171.185 175.025 -3.840 RESID 640 (S): CA 55.009 55.009 57.344 -2.335 RESID 640 (S): CB 61.974 61.974 65.686 -3.712 RESID 640 (S): H 7.765 7.765 7.373 0.392 RESID 641 (E): N 119.994 119.994 121.650 -1.656 RESID 641 (E): HA 4.044 4.044 4.132 -0.088 RESID 641 (E): C 173.167 173.167 175.681 -2.514 RESID 641 (E): CA 56.651 56.651 58.980 -2.329 RESID 641 (E): CB 27.484 27.484 29.995 -2.511 RESID 641 (E): H 8.363 8.363 8.828 -0.465 RESID 642 (C): N 110.257 110.257 114.791 -4.534 RESID 642 (C): HA 4.459 4.459 4.674 -0.215 RESID 642 (C): C 168.058 168.058 173.197 -5.139 RESID 642 (C): CA 50.946 50.946 56.478 -5.532 RESID 642 (C): CB 41.361 41.361 32.272 9.089 RESID 642 (C): H 7.881 7.881 7.482 0.399 RESID 643 (A): N 123.922 123.922 122.735 1.187 RESID 643 (A): HA 4.638 4.638 4.342 0.296 RESID 643 (A): C 172.517 172.517 175.837 -3.320 RESID 643 (A): CA 47.620 47.620 52.245 -4.625 RESID 643 (A): CB 19.444 19.444 19.448 -0.004 RESID 643 (A): H 9.787 9.787 8.977 0.810 RESID 644 (K): N 128.479 128.479 117.497 10.982 RESID 644 (K): HA 4.511 4.511 4.941 -0.430 RESID 644 (K): C 176.945 176.945 177.280 -0.335 RESID 644 (K): CA 54.338 54.338 54.955 -0.617 RESID 644 (K): CB 29.942 29.942 33.713 -3.771 RESID 644 (K): H 9.809 9.809 8.280 1.529 RESID 645 (V): N 124.257 124.257 125.006 -0.749 RESID 645 (V): HA 3.648 3.648 3.658 -0.010 RESID 645 (V): C 173.996 173.996 177.541 -3.545 RESID 645 (V): CA 64.862 64.862 66.735 -1.873 RESID 645 (V): CB 29.201 29.201 31.541 -2.340 RESID 645 (V): H 8.458 8.458 9.132 -0.674 RESID 646 (K): N 117.598 117.598 120.311 -2.713 RESID 646 (K): HA 4.007 4.007 3.942 0.065 RESID 646 (K): C 176.047 176.047 178.901 -2.854 RESID 646 (K): CA 57.245 57.245 59.852 -2.607 RESID 646 (K): CB 29.398 29.398 31.809 -2.411 RESID 646 (K): H 8.706 8.706 9.099 -0.393 RESID 647 (D): N 119.229 119.229 119.194 0.035 RESID 647 (D): HA 4.618 4.618 4.556 0.062 RESID 647 (D): C 175.211 175.211 178.511 -3.300 RESID 647 (D): CA 54.323 54.323 57.616 -3.293 RESID 647 (D): CB 38.738 38.738 40.733 -1.995 RESID 647 (D): H 7.012 7.012 7.766 -0.753 RESID 648 (I): N 121.939 121.939 121.074 0.865 RESID 648 (I): HA 3.381 3.381 3.599 -0.218 RESID 648 (I): C 175.243 175.243 177.723 -2.480 RESID 648 (I): CA 63.041 63.041 65.713 -2.672 RESID 648 (I): CB 35.962 35.962 37.876 -1.914 RESID 648 (I): H 8.152 8.152 7.578 0.574 RESID 649 (L): N 117.310 117.310 120.442 -3.132 RESID 649 (L): HA 3.873 3.873 3.799 0.074 RESID 649 (L): C 176.439 176.439 179.194 -2.755 RESID 649 (L): CA 55.885 55.885 58.409 -2.524 RESID 649 (L): CB 39.306 39.306 41.256 -1.950 RESID 649 (L): H 8.638 8.638 8.617 0.021 RESID 650 (K): N 118.810 118.810 119.753 -0.943 RESID 650 (K): HA 4.046 4.046 3.935 0.111 RESID 650 (K): C 176.801 176.801 179.422 -2.621 RESID 650 (K): CA 57.051 57.051 59.493 -2.442 RESID 650 (K): CB 30.064 30.064 32.021 -1.957 RESID 650 (K): H 7.296 7.296 8.165 -0.869 RESID 651 (E): N 117.713 117.713 118.035 -0.322 RESID 651 (E): HA 4.108 4.108 4.159 -0.051 RESID 651 (E): C 176.903 176.903 179.193 -2.290 RESID 651 (E): CA 55.810 55.810 58.682 -2.872 RESID 651 (E): CB 27.448 27.448 29.287 -1.839 RESID 651 (E): H 8.036 8.036 8.004 0.032 RESID 652 (A): N 121.206 121.206 123.395 -2.189 RESID 652 (A): HA 3.998 3.998 3.965 0.033 RESID 652 (A): C 176.766 176.766 179.380 -2.614 RESID 652 (A): CA 51.734 51.734 55.428 -3.694 RESID 652 (A): CB 15.316 15.316 18.294 -2.978 RESID 652 (A): H 8.973 8.973 8.770 0.203 RESID 653 (Q): N 117.768 117.768 118.381 -0.613 RESID 653 (Q): HA 4.477 4.477 4.304 0.173 RESID 653 (Q): C 177.388 177.388 179.366 -1.978 RESID 653 (Q): CA 56.060 56.060 58.641 -2.580 RESID 653 (Q): CB 26.769 26.769 28.860 -2.091 RESID 653 (Q): H 8.059 8.059 8.177 -0.118 RESID 654 (Q): N 117.979 117.979 119.039 -1.060 RESID 654 (Q): HA 4.177 4.177 4.062 0.115 RESID 654 (Q): C 174.834 174.834 178.127 -3.293 RESID 654 (Q): CA 55.418 55.418 58.329 -2.911 RESID 654 (Q): CB 25.977 25.977 28.669 -2.692 RESID 654 (Q): H 7.495 7.495 8.148 -0.653 RESID 655 (V): N 110.080 110.080 117.247 -7.167 RESID 655 (V): HA 4.527 4.527 3.845 0.682 RESID 655 (V): C 173.369 173.369 176.766 -3.397 RESID 655 (V): CA 58.067 58.067 64.319 -6.252 RESID 655 (V): CB 28.184 28.184 32.367 -4.184 RESID 655 (V): H 7.197 7.197 7.967 -0.770 RESID 656 (G): N 107.089 107.089 107.157 -0.068 RESID 656 (G): C 171.639 171.639 173.096 -1.457 RESID 656 (G): CA 43.311 43.311 44.794 -1.483 RESID 656 (G): H 7.541 7.541 7.887 -0.346 RESID 657 (I): N 121.266 121.266 118.873 2.393 RESID 657 (I): HA 4.134 4.134 4.439 -0.305 RESID 657 (I): C 171.885 171.885 174.830 -2.945 RESID 657 (I): CA 58.230 58.230 59.221 -0.991 RESID 657 (I): CB 35.191 35.191 42.191 -7.000 RESID 657 (I): H 7.633 7.633 7.416 0.217 RESID 658 (E): N 127.252 127.252 122.172 5.080 RESID 658 (E): HA 4.203 4.203 4.456 -0.253 RESID 658 (E): C 175.316 175.316 177.052 -1.736 RESID 658 (E): CA 54.360 54.360 55.312 -0.952 RESID 658 (E): CB 27.610 27.610 31.056 -3.446 RESID 658 (E): H 8.690 8.690 8.549 0.141 RESID 659 (K): N 124.533 124.533 127.130 -2.597 RESID 659 (K): HA 3.788 3.788 3.779 0.009 RESID 659 (K): C 175.170 175.170 177.697 -2.527 RESID 659 (K): CA 58.171 58.171 60.689 -2.518 RESID 659 (K): CB 30.117 30.117 32.001 -1.884 RESID 659 (K): H 8.706 8.706 9.159 -0.453 RESID 660 (S): N 113.137 113.137 111.929 1.208 RESID 660 (S): HA 4.273 4.273 4.467 -0.194 RESID 660 (S): C 173.939 173.939 176.627 -2.688 RESID 660 (S): CA 58.350 58.350 61.200 -2.850 RESID 660 (S): CB 59.504 59.504 62.431 -2.927 RESID 660 (S): H 8.777 8.777 8.366 0.411 RESID 661 (N): N 119.986 119.986 121.365 -1.379 RESID 661 (N): HA 4.706 4.706 4.507 0.199 RESID 661 (N): C 174.516 174.516 177.441 -2.925 RESID 661 (N): CA 52.048 52.048 56.467 -4.419 RESID 661 (N): CB 36.743 36.743 38.643 -1.900 RESID 661 (N): H 7.486 7.486 8.106 -0.620 RESID 662 (I): N 120.639 120.639 120.111 0.528 RESID 662 (I): HA 3.446 3.446 3.786 -0.340 RESID 662 (I): C 174.252 174.252 177.836 -3.584 RESID 662 (I): CA 62.606 62.606 63.390 -0.784 RESID 662 (I): CB 34.423 34.423 36.805 -2.382 RESID 662 (I): H 7.999 7.999 8.226 -0.227 RESID 663 (E): N 117.706 117.706 120.406 -2.700 RESID 663 (E): HA 3.790 3.790 3.862 -0.072 RESID 663 (E): C 176.509 176.509 179.103 -2.594 RESID 663 (E): CA 57.708 57.708 60.370 -2.663 RESID 663 (E): CB 26.755 26.755 29.357 -2.602 RESID 663 (E): H 8.190 8.190 8.287 -0.097 RESID 664 (K): N 119.586 119.586 119.976 -0.390 RESID 664 (K): HA 4.053 4.053 4.085 -0.032 RESID 664 (K): C 175.941 175.941 178.890 -2.949 RESID 664 (K): CA 56.581 56.581 59.297 -2.716 RESID 664 (K): CB 29.823 29.823 32.286 -2.463 RESID 664 (K): H 7.590 7.590 8.173 -0.583 RESID 665 (L): N 119.756 119.756 121.188 -1.432 RESID 665 (L): HA 4.080 4.080 4.053 0.027 RESID 665 (L): C 176.700 176.700 178.896 -2.196 RESID 665 (L): CA 55.385 55.385 57.727 -2.342 RESID 665 (L): CB 39.192 39.192 41.956 -2.764 RESID 665 (L): H 8.075 8.075 8.101 -0.026 RESID 666 (L): N 118.788 118.788 119.779 -0.991 RESID 666 (L): HA 3.764 3.764 3.599 0.165 RESID 666 (L): C 176.484 176.484 178.824 -2.340 RESID 666 (L): CA 55.658 55.658 58.149 -2.491 RESID 666 (L): CB 38.611 38.611 40.790 -2.179 RESID 666 (L): H 8.550 8.550 8.639 -0.089 RESID 667 (T): N 115.244 115.244 115.554 -0.310 RESID 667 (T): HA 3.839 3.839 3.992 -0.153 RESID 667 (T): C 173.740 173.740 176.353 -2.613 RESID 667 (T): CA 64.378 64.378 67.591 -3.213 RESID 667 (T): CB 65.748 65.748 68.257 -2.509 RESID 667 (T): H 7.662 7.662 8.028 -0.366 RESID 668 (D): N 122.862 122.862 121.946 0.916 RESID 668 (D): HA 4.383 4.383 4.357 0.026 RESID 668 (D): C 177.192 177.192 178.425 -1.233 RESID 668 (D): CA 55.131 55.131 57.229 -2.098 RESID 668 (D): CB 37.886 37.886 40.915 -3.029 RESID 668 (D): H 8.291 8.291 8.205 0.086 RESID 669 (M): N 119.640 119.640 118.641 0.999 RESID 669 (M): HA 3.917 3.917 3.978 -0.061 RESID 669 (M): C 175.414 175.414 178.538 -3.124 RESID 669 (M): CA 57.234 57.234 59.807 -2.573 RESID 669 (M): CB 32.088 32.088 32.557 -0.469 RESID 669 (M): H 8.809 8.809 8.426 0.383 RESID 670 (R): N 122.614 122.614 117.557 5.057 RESID 670 (R): HA 4.517 4.517 4.538 -0.021 RESID 670 (R): C 177.928 177.928 179.002 -1.074 RESID 670 (R): CA 56.222 56.222 58.557 -2.335 RESID 670 (R): CB 27.304 27.304 29.892 -2.588 RESID 670 (R): H 8.450 8.450 8.373 0.077 RESID 671 (K): N 121.976 121.976 119.704 2.272 RESID 671 (K): HA 4.113 4.113 4.242 -0.129 RESID 671 (K): C 176.143 176.143 178.132 -1.989 RESID 671 (K): CA 57.086 57.086 58.316 -1.230 RESID 671 (K): CB 29.504 29.504 32.687 -3.183 RESID 671 (K): H 8.609 8.609 7.913 0.696 RESID 672 (S): N 111.655 111.655 114.143 -2.488 RESID 672 (S): HA 4.469 4.469 4.434 0.035 RESID 672 (S): C 171.692 171.692 175.717 -4.025 RESID 672 (S): CA 56.790 56.790 59.589 -2.799 RESID 672 (S): CB 61.343 61.343 64.392 -3.049 RESID 672 (S): H 7.884 7.884 8.054 -0.170 RESID 673 (G): N 108.029 108.029 108.128 -0.099 RESID 673 (G): C 171.492 171.492 175.594 -4.102 RESID 673 (G): CA 43.275 43.275 45.168 -1.893 RESID 673 (G): H 7.774 7.774 8.287 -0.513 RESID 674 (I): N 116.193 116.193 119.762 -3.569 RESID 674 (I): HA 4.101 4.101 3.892 0.209 RESID 674 (I): C 173.980 173.980 176.142 -2.162 RESID 674 (I): CA 60.242 60.242 63.669 -3.427 RESID 674 (I): CB 36.804 36.804 38.264 -1.460 RESID 674 (I): H 8.026 8.026 8.265 -0.239 RESID 675 (I): N 108.928 108.928 111.977 -3.049 RESID 675 (I): HA 5.358 5.358 4.701 0.657 RESID 675 (I): C 170.797 170.797 174.119 -3.322 RESID 675 (I): CA 56.024 56.024 59.044 -3.020 RESID 675 (I): CB 39.486 39.486 41.938 -2.452 RESID 675 (I): H 7.120 7.120 7.250 -0.130 RESID 676 (Y): N 118.062 118.062 120.720 -2.658 RESID 676 (Y): HA 4.995 4.995 4.917 0.078 RESID 676 (Y): C 170.020 170.020 176.703 -6.683 RESID 676 (Y): CA 52.893 52.893 56.625 -3.732 RESID 676 (Y): CB 38.516 38.516 39.819 -1.303 RESID 676 (Y): H 9.380 9.380 8.788 0.592 RESID 677 (E): N 123.578 123.578 123.145 0.433 RESID 677 (E): HA 3.826 3.826 3.509 0.317 RESID 677 (E): C 172.146 172.146 177.970 -5.824 RESID 677 (E): CA 52.476 52.476 58.597 -6.121 RESID 677 (E): CB 26.612 26.612 30.058 -3.446 RESID 677 (E): H 8.951 8.951 8.804 0.147 RESID 678 (A): N 133.220 133.220 120.329 12.891 RESID 678 (A): HA 4.041 4.041 3.956 0.085 RESID 678 (A): C 175.219 175.219 176.922 -1.703 RESID 678 (A): CA 51.601 51.601 53.933 -2.332 RESID 678 (A): CB 16.599 16.599 17.727 -1.128 RESID 678 (A): H 7.912 7.912 8.302 -0.390 RESID 679 (K): N 115.687 115.687 117.255 -1.568 RESID 679 (K): HA 4.435 4.435 4.645 -0.210 RESID 679 (K): CA 51.016 51.016 52.544 -1.528 RESID 679 (K): CB 30.995 30.995 34.717 -3.722 RESID 679 (K): H 8.215 8.215 7.821 0.394 RESID 680 (P): HA 4.019 4.019 4.291 -0.272 RESID 680 (P): C 174.504 174.504 177.280 -2.776 RESID 680 (P): CA 62.518 62.518 63.550 -1.032 RESID 680 (P): CB 28.315 28.315 31.782 -3.467 RESID 681 (E): N 118.851 118.851 120.208 -1.357 RESID 681 (E): HA 3.438 3.438 3.988 -0.550 RESID 681 (E): C 172.890 172.890 175.358 -2.468 RESID 681 (E): CA 54.481 54.481 57.646 -3.165 RESID 681 (E): CB 24.789 24.789 29.428 -4.639 RESID 681 (E): H 10.003 10.003 8.842 1.161 RESID 682 (C): N 120.934 120.934 115.789 5.145 RESID 682 (C): HA 5.027 5.027 5.055 -0.028 RESID 682 (C): C 171.905 171.905 173.356 -1.451 RESID 682 (C): CA 54.244 54.244 57.569 -3.325 RESID 682 (C): CB 45.295 45.295 31.371 13.924 RESID 682 (C): H 7.860 7.860 7.734 0.126 RESID 683 (Y): N 126.183 126.183 118.616 7.567 RESID 683 (Y): HA 5.224 5.224 5.052 0.172 RESID 683 (Y): C 173.008 173.008 174.063 -1.055 RESID 683 (Y): CA 56.568 56.568 57.524 -0.956 RESID 683 (Y): CB 40.952 40.952 43.267 -2.315 RESID 683 (Y): H 9.297 9.297 8.927 0.370 RESID 684 (K): N 118.604 118.604 122.351 -3.747 RESID 684 (K): HA 4.437 4.437 4.880 -0.443 RESID 684 (K): C 171.628 171.628 175.241 -3.613 RESID 684 (K): CA 52.303 52.303 54.047 -1.744 RESID 684 (K): CB 34.677 34.677 36.144 -1.467 RESID 684 (K): H 8.630 8.630 9.130 -0.500 RESID 685 (K): N 122.869 122.869 127.861 -4.992 RESID 685 (K): HA 4.644 4.644 4.064 0.580 RESID 685 (K): C 173.337 173.337 176.338 -3.001 RESID 685 (K): CA 54.253 54.253 56.645 -2.392 RESID 685 (K): CB 30.927 30.927 31.713 -0.786 RESID 685 (K): H 8.969 8.969 8.771 0.198 N HA C CA CB H RESID 602 (H): ----- -0.239 -2.425 -1.447 -3.501 ----- RESID 603 (M): 2.212 -0.336 -1.740 -1.817 -6.351 -0.131 RESID 604 (G): 1.059 ----- -0.633 -1.968 ----- -0.505 RESID 605 (E): 2.144 -0.609 -1.952 -1.702 -3.985 -0.328 RESID 606 (S): 0.613 0.014 -2.193 -2.152 -2.279 -0.123 RESID 607 (G): 1.107 ----- -3.764 -1.886 ----- -0.112 RESID 608 (K): -1.328 0.058 -1.872 -2.523 -0.232 -0.485 RESID 609 (I): 1.382 -0.058 -1.916 -2.758 -4.157 0.279 RESID 610 (D): 0.962 -0.149 -1.400 -1.865 -5.112 0.206 RESID 611 (I): 1.585 -0.178 -3.698 -2.918 -2.478 -0.155 RESID 612 (D): 1.863 0.036 -3.267 -3.661 -1.221 -0.217 RESID 613 (T): 0.793 0.002 -2.264 -3.283 -2.211 -0.445 RESID 614 (I): 2.778 -0.022 -2.930 -3.339 -3.092 0.453 RESID 615 (M): 1.043 -0.146 -3.547 -4.662 -2.870 -0.036 RESID 616 (T): 0.807 -0.044 -3.505 -2.805 -2.487 -0.611 RESID 617 (G): 3.992 ----- -2.283 -2.575 ----- 0.726 RESID 618 (K): 0.514 -0.151 ----- -2.032 -5.384 0.017 RESID 619 (P): ----- 0.010 -3.764 -2.373 -3.111 ----- RESID 620 (K): 1.360 0.163 -3.564 -3.204 -1.255 -0.001 RESID 621 (S): -1.239 0.179 -3.037 -3.818 -1.903 0.313 RESID 622 (A): 0.830 0.218 -1.846 -2.844 -1.989 -0.440 RESID 623 (R): -1.462 0.096 -2.464 -2.205 -2.331 0.043 RESID 624 (E): -0.006 -0.102 -1.609 -2.145 -2.375 -0.227 RESID 625 (K): 1.043 -0.355 -3.517 -1.363 -2.141 -0.038 RESID 626 (M): -1.276 -0.213 -3.293 -1.914 -1.915 -0.176 RESID 627 (M): -1.022 0.110 -1.193 -4.788 -3.487 -0.565 RESID 628 (K): -0.654 0.151 -3.367 -4.183 -3.703 0.018 RESID 629 (I): -1.507 -0.065 -3.016 -3.310 -4.067 -0.408 RESID 630 (I): 3.467 -0.139 -3.884 -2.370 -2.657 0.064 RESID 631 (E): -1.483 0.083 -1.960 -2.886 -2.631 -0.231 RESID 632 (I): 0.472 0.034 -2.653 -3.078 -2.062 -0.260 RESID 633 (I): 2.017 -0.237 -3.425 -1.765 -1.822 0.162 RESID 634 (D): -2.542 0.068 -1.928 -3.483 -3.110 0.098 RESID 635 (S): -1.155 -0.046 -1.631 -2.675 -2.854 -0.145 RESID 636 (L): 0.895 -0.040 -2.071 -2.956 -1.840 0.142 RESID 637 (A): -0.877 -0.272 -5.635 -4.138 -2.908 0.059 RESID 638 (V): -0.579 0.076 -1.252 -2.241 -2.837 -1.046 RESID 639 (S): 0.595 -0.243 -0.939 -1.577 -3.564 -0.040 RESID 640 (S): -0.261 0.079 -3.840 -2.335 -3.712 0.392 RESID 641 (E): -1.656 -0.088 -2.514 -2.329 -2.511 -0.465 RESID 642 (C): -4.534 -0.215 -5.139 -5.532 9.089 0.399 RESID 643 (A): 1.187 0.296 -3.320 -4.625 -0.004 0.810 RESID 644 (K): 10.982 -0.430 -0.335 -0.617 -3.771 1.529 RESID 645 (V): -0.749 -0.010 -3.545 -1.873 -2.340 -0.674 RESID 646 (K): -2.713 0.065 -2.854 -2.607 -2.411 -0.393 RESID 647 (D): 0.035 0.062 -3.300 -3.293 -1.995 -0.753 RESID 648 (I): 0.865 -0.218 -2.480 -2.672 -1.914 0.574 RESID 649 (L): -3.132 0.074 -2.755 -2.524 -1.950 0.021 RESID 650 (K): -0.943 0.111 -2.621 -2.442 -1.957 -0.869 RESID 651 (E): -0.322 -0.051 -2.290 -2.872 -1.839 0.032 RESID 652 (A): -2.189 0.033 -2.614 -3.694 -2.978 0.203 RESID 653 (Q): -0.613 0.173 -1.978 -2.580 -2.091 -0.118 RESID 654 (Q): -1.060 0.115 -3.293 -2.911 -2.692 -0.653 RESID 655 (V): -7.167 0.682 -3.397 -6.252 -4.184 -0.770 RESID 656 (G): -0.068 ----- -1.457 -1.483 ----- -0.346 RESID 657 (I): 2.393 -0.305 -2.945 -0.991 -7.000 0.217 RESID 658 (E): 5.080 -0.253 -1.736 -0.952 -3.446 0.141 RESID 659 (K): -2.597 0.009 -2.527 -2.518 -1.884 -0.453 RESID 660 (S): 1.208 -0.194 -2.688 -2.850 -2.927 0.411 RESID 661 (N): -1.379 0.199 -2.925 -4.419 -1.900 -0.620 RESID 662 (I): 0.528 -0.340 -3.584 -0.784 -2.382 -0.227 RESID 663 (E): -2.700 -0.072 -2.594 -2.663 -2.602 -0.097 RESID 664 (K): -0.390 -0.032 -2.949 -2.716 -2.463 -0.583 RESID 665 (L): -1.432 0.027 -2.196 -2.342 -2.764 -0.026 RESID 666 (L): -0.991 0.165 -2.340 -2.491 -2.179 -0.089 RESID 667 (T): -0.310 -0.153 -2.613 -3.213 -2.509 -0.366 RESID 668 (D): 0.916 0.026 -1.233 -2.098 -3.029 0.086 RESID 669 (M): 0.999 -0.061 -3.124 -2.573 -0.469 0.383 RESID 670 (R): 5.057 -0.021 -1.074 -2.335 -2.588 0.077 RESID 671 (K): 2.272 -0.129 -1.989 -1.230 -3.183 0.696 RESID 672 (S): -2.488 0.035 -4.025 -2.799 -3.049 -0.170 RESID 673 (G): -0.099 ----- -4.102 -1.893 ----- -0.513 RESID 674 (I): -3.569 0.209 -2.162 -3.427 -1.460 -0.239 RESID 675 (I): -3.049 0.657 -3.322 -3.020 -2.452 -0.130 RESID 676 (Y): -2.658 0.078 -6.683 -3.732 -1.303 0.592 RESID 677 (E): 0.433 0.317 -5.824 -6.121 -3.446 0.147 RESID 678 (A): 12.891 0.085 -1.703 -2.332 -1.128 -0.390 RESID 679 (K): -1.568 -0.210 ----- -1.528 -3.722 0.394 RESID 680 (P): ----- -0.272 -2.776 -1.032 -3.467 ----- RESID 681 (E): -1.357 -0.550 -2.468 -3.165 -4.639 1.161 RESID 682 (C): 5.145 -0.028 -1.451 -3.325 13.924 0.126 RESID 683 (Y): 7.567 0.172 -1.055 -0.956 -2.315 0.370 RESID 684 (K): -3.747 -0.443 -3.613 -1.744 -1.467 -0.500 RESID 685 (K): -4.992 0.580 -3.001 -2.392 -0.786 0.198 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 81 Average Difference: -0.213 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 90 Average Difference: 0.019 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.925 ppm Count: 82 Average Difference: 2.706 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 2.912 ppm Count: 85 Average Difference: 2.697 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 3.433 ppm Count: 80 Average Difference: 2.310 +/- 2.555 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 81 Average Difference: 0.057 +/- 0.445 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.215 0.260 RESID 601 (S): CA 55.508 55.508 57.679 -2.171 RESID 601 (S): CB 61.220 61.220 64.647 -3.427 RESID 602 (H): HA 4.616 4.616 4.896 -0.280 RESID 602 (H): C 172.320 172.320 176.027 -3.707 RESID 602 (H): CA 53.854 53.854 56.078 -2.224 RESID 602 (H): CB 28.083 28.083 30.458 -2.375 RESID 603 (M): N 121.862 121.862 116.398 5.464 RESID 603 (M): HA 4.425 4.425 4.100 0.325 RESID 603 (M): C 173.948 173.948 176.091 -2.143 RESID 603 (M): CA 53.108 53.108 56.991 -3.883 RESID 603 (M): CB 30.049 30.049 29.977 0.072 RESID 603 (M): H 8.394 8.394 8.371 0.023 RESID 604 (G): N 110.382 110.382 106.764 3.618 RESID 604 (G): C 171.590 171.590 174.134 -2.544 RESID 604 (G): CA 42.617 42.617 44.724 -2.107 RESID 604 (G): H 8.411 8.411 8.027 0.384 RESID 605 (E): N 120.709 120.709 119.734 0.975 RESID 605 (E): HA 4.307 4.307 4.296 0.011 RESID 605 (E): C 174.220 174.220 176.045 -1.825 RESID 605 (E): CA 53.966 53.966 57.529 -3.563 RESID 605 (E): CB 27.611 27.611 29.671 -2.060 RESID 605 (E): H 8.282 8.282 8.601 -0.319 RESID 606 (S): N 116.679 116.679 113.052 3.627 RESID 606 (S): HA 4.405 4.405 4.649 -0.244 RESID 606 (S): C 172.455 172.455 173.001 -0.546 RESID 606 (S): CA 56.028 56.028 58.203 -2.175 RESID 606 (S): CB 61.039 61.039 64.818 -3.779 RESID 606 (S): H 8.420 8.420 7.888 0.532 RESID 607 (G): N 110.716 110.716 109.723 0.993 RESID 607 (G): C 171.173 171.173 171.691 -0.518 RESID 607 (G): CA 42.641 42.641 45.247 -2.606 RESID 607 (G): H 8.386 8.386 7.823 0.563 RESID 608 (K): N 120.785 120.785 118.983 1.802 RESID 608 (K): HA 4.339 4.339 4.525 -0.186 RESID 608 (K): C 173.673 173.673 175.168 -1.495 RESID 608 (K): CA 53.365 53.365 56.206 -2.841 RESID 608 (K): CB 30.531 30.531 33.987 -3.456 RESID 608 (K): H 8.008 8.008 8.073 -0.065 RESID 609 (I): N 122.404 122.404 121.483 0.921 RESID 609 (I): HA 4.149 4.149 4.378 -0.229 RESID 609 (I): C 172.675 172.675 173.839 -1.164 RESID 609 (I): CA 58.003 58.003 61.027 -3.024 RESID 609 (I): CB 36.204 36.204 39.902 -3.698 RESID 609 (I): H 8.186 8.186 7.614 0.572 RESID 610 (D): N 125.357 125.357 126.147 -0.790 RESID 610 (D): HA 4.703 4.703 4.866 -0.163 RESID 610 (D): C 173.668 173.668 175.752 -2.084 RESID 610 (D): CA 50.702 50.702 53.127 -2.425 RESID 610 (D): CB 38.690 38.690 43.012 -4.322 RESID 610 (D): H 8.369 8.369 8.007 0.362 RESID 611 (I): N 122.494 122.494 121.482 1.012 RESID 611 (I): HA 3.909 3.909 3.955 -0.046 RESID 611 (I): C 173.618 173.618 177.328 -3.710 RESID 611 (I): CA 60.040 60.040 63.678 -3.638 RESID 611 (I): CB 35.798 35.798 37.932 -2.134 RESID 611 (I): H 8.284 8.284 8.338 -0.054 RESID 612 (D): N 121.440 121.440 118.848 2.592 RESID 612 (D): HA 4.434 4.434 4.413 0.021 RESID 612 (D): C 175.129 175.129 178.559 -3.430 RESID 612 (D): CA 53.766 53.766 57.751 -3.985 RESID 612 (D): CB 38.138 38.138 39.223 -1.085 RESID 612 (D): H 8.279 8.279 8.556 -0.277 RESID 613 (T): N 114.422 114.422 113.238 1.184 RESID 613 (T): HA 4.106 4.106 4.066 0.040 RESID 613 (T): C 173.338 173.338 175.346 -2.008 RESID 613 (T): CA 61.545 61.545 64.686 -3.141 RESID 613 (T): CB 66.267 66.267 68.585 -2.318 RESID 613 (T): H 7.866 7.866 8.203 -0.337 RESID 614 (I): N 121.654 121.654 118.461 3.193 RESID 614 (I): HA 4.029 4.029 4.036 -0.007 RESID 614 (I): C 174.471 174.471 177.668 -3.197 RESID 614 (I): CA 60.173 60.173 63.443 -3.269 RESID 614 (I): CB 35.815 35.815 38.926 -3.111 RESID 614 (I): H 7.819 7.819 7.228 0.591 RESID 615 (M): N 119.713 119.713 119.192 0.521 RESID 615 (M): HA 4.478 4.478 4.571 -0.093 RESID 615 (M): C 174.075 174.075 177.695 -3.620 RESID 615 (M): CA 52.764 52.764 57.668 -4.904 RESID 615 (M): CB 29.337 29.337 32.139 -2.801 RESID 615 (M): H 8.188 8.188 8.429 -0.241 RESID 616 (T): N 114.770 114.770 113.600 1.170 RESID 616 (T): HA 4.099 4.099 4.141 -0.042 RESID 616 (T): C 172.535 172.535 175.896 -3.361 RESID 616 (T): CA 61.112 61.112 63.756 -2.644 RESID 616 (T): CB 66.617 66.617 69.218 -2.601 RESID 616 (T): H 7.722 7.722 8.196 -0.474 RESID 617 (G): N 111.384 111.384 106.770 4.614 RESID 617 (G): C 171.437 171.437 173.372 -1.935 RESID 617 (G): CA 42.442 42.442 45.150 -2.708 RESID 617 (G): H 8.431 8.431 7.880 0.551 RESID 618 (K): N 120.996 120.996 120.085 0.911 RESID 618 (K): HA 4.667 4.667 4.773 -0.106 RESID 618 (K): CA 50.828 50.828 52.901 -2.073 RESID 618 (K): CB 29.477 29.477 34.451 -4.974 RESID 618 (K): H 7.821 7.821 7.815 0.006 RESID 619 (P): HA 4.469 4.469 4.490 -0.021 RESID 619 (P): C 174.453 174.453 176.873 -2.420 RESID 619 (P): CA 60.192 60.192 63.366 -3.174 RESID 619 (P): CB 29.580 29.580 30.818 -1.238 RESID 620 (K): N 123.464 123.464 115.627 7.837 RESID 620 (K): HA 4.046 4.046 3.754 0.292 RESID 620 (K): C 174.895 174.895 177.439 -2.544 RESID 620 (K): CA 56.289 56.289 59.487 -3.198 RESID 620 (K): CB 30.454 30.454 30.698 -0.244 RESID 620 (K): H 8.728 8.728 8.549 0.179 RESID 621 (S): N 113.921 113.921 116.169 -2.248 RESID 621 (S): HA 4.336 4.336 4.155 0.181 RESID 621 (S): C 173.149 173.149 176.002 -2.853 RESID 621 (S): CA 56.691 56.691 61.171 -4.480 RESID 621 (S): CB 60.689 60.689 62.996 -2.307 RESID 621 (S): H 8.531 8.531 8.119 0.412 RESID 622 (A): N 124.177 124.177 125.662 -1.485 RESID 622 (A): HA 4.168 4.168 3.957 0.211 RESID 622 (A): C 176.804 176.804 179.062 -2.258 RESID 622 (A): CA 52.368 52.368 55.391 -3.023 RESID 622 (A): CB 15.854 15.854 18.074 -2.220 RESID 622 (A): H 7.835 7.835 8.453 -0.618 RESID 623 (R): N 118.263 118.263 119.220 -0.957 RESID 623 (R): HA 3.950 3.950 4.008 -0.058 RESID 623 (R): C 175.683 175.683 178.426 -2.743 RESID 623 (R): CA 57.163 57.163 59.268 -2.105 RESID 623 (R): CB 27.451 27.451 29.740 -2.289 RESID 623 (R): H 8.148 8.148 7.958 0.190 RESID 624 (E): N 117.953 117.953 117.620 0.333 RESID 624 (E): HA 3.968 3.968 4.179 -0.211 RESID 624 (E): C 177.204 177.204 177.201 0.003 RESID 624 (E): CA 56.857 56.857 58.041 -1.184 RESID 624 (E): CB 26.967 26.967 29.281 -2.314 RESID 624 (E): H 8.143 8.143 8.242 -0.099 RESID 625 (K): N 119.222 119.222 117.898 1.324 RESID 625 (K): HA 3.857 3.857 4.255 -0.398 RESID 625 (K): C 175.480 175.480 178.694 -3.214 RESID 625 (K): CA 57.487 57.487 58.681 -1.194 RESID 625 (K): CB 30.663 30.663 32.996 -2.333 RESID 625 (K): H 7.772 7.772 7.755 0.017 RESID 626 (M): N 117.883 117.883 119.952 -2.069 RESID 626 (M): HA 3.807 3.807 3.976 -0.169 RESID 626 (M): C 175.278 175.278 178.485 -3.207 RESID 626 (M): CA 57.782 57.782 59.896 -2.114 RESID 626 (M): CB 30.657 30.657 32.763 -2.106 RESID 626 (M): H 8.367 8.367 8.509 -0.142 RESID 627 (M): N 116.185 116.185 117.264 -1.079 RESID 627 (M): HA 4.152 4.152 4.026 0.126 RESID 627 (M): C 176.393 176.393 178.594 -2.201 RESID 627 (M): CA 55.359 55.359 57.851 -2.492 RESID 627 (M): CB 28.803 28.803 31.084 -2.281 RESID 627 (M): H 8.197 8.197 8.651 -0.454 RESID 628 (K): N 119.859 119.859 119.779 0.080 RESID 628 (K): HA 4.200 4.200 4.201 -0.001 RESID 628 (K): C 175.885 175.885 179.262 -3.377 RESID 628 (K): CA 55.077 55.077 59.236 -4.159 RESID 628 (K): CB 28.531 28.531 32.223 -3.692 RESID 628 (K): H 7.700 7.700 7.492 0.208 RESID 629 (I): N 119.001 119.001 120.967 -1.966 RESID 629 (I): HA 3.548 3.548 3.646 -0.098 RESID 629 (I): C 174.891 174.891 177.888 -2.997 RESID 629 (I): CA 62.265 62.265 65.638 -3.373 RESID 629 (I): CB 33.849 33.849 37.911 -4.062 RESID 629 (I): H 7.970 7.970 8.388 -0.418 RESID 630 (I): N 120.737 120.737 117.481 3.256 RESID 630 (I): HA 3.467 3.467 3.683 -0.216 RESID 630 (I): C 173.875 173.875 177.753 -3.878 RESID 630 (I): CA 62.754 62.754 64.668 -1.914 RESID 630 (I): CB 34.277 34.277 36.850 -2.573 RESID 630 (I): H 8.213 8.213 8.121 0.092 RESID 631 (E): N 119.546 119.546 121.467 -1.921 RESID 631 (E): HA 4.065 4.065 3.992 0.073 RESID 631 (E): C 177.300 177.300 179.209 -1.909 RESID 631 (E): CA 56.980 56.980 59.798 -2.818 RESID 631 (E): CB 26.993 26.993 29.512 -2.519 RESID 631 (E): H 7.742 7.742 8.083 -0.341 RESID 632 (I): N 121.547 121.547 120.797 0.750 RESID 632 (I): HA 3.683 3.683 3.662 0.021 RESID 632 (I): C 175.454 175.454 178.140 -2.686 RESID 632 (I): CA 62.656 62.656 65.647 -2.991 RESID 632 (I): CB 35.830 35.830 37.769 -1.938 RESID 632 (I): H 8.013 8.013 8.144 -0.131 RESID 633 (I): N 121.605 121.605 120.825 0.780 RESID 633 (I): HA 3.335 3.335 3.615 -0.280 RESID 633 (I): C 174.558 174.558 178.279 -3.721 RESID 633 (I): CA 63.919 63.919 65.848 -1.929 RESID 633 (I): CB 35.284 35.284 37.185 -1.901 RESID 633 (I): H 8.594 8.594 8.490 0.104 RESID 634 (D): N 118.706 118.706 119.272 -0.566 RESID 634 (D): HA 4.435 4.435 4.441 -0.006 RESID 634 (D): C 176.574 176.574 178.782 -2.208 RESID 634 (D): CA 54.571 54.571 57.276 -2.705 RESID 634 (D): CB 37.914 37.914 40.943 -3.029 RESID 634 (D): H 8.724 8.724 8.326 0.398 RESID 635 (S): N 114.064 114.064 115.545 -1.481 RESID 635 (S): HA 4.232 4.232 4.211 0.021 RESID 635 (S): C 174.487 174.487 177.424 -2.937 RESID 635 (S): CA 58.540 58.540 61.347 -2.807 RESID 635 (S): CB 60.319 60.319 63.256 -2.937 RESID 635 (S): H 7.992 7.992 8.109 -0.117 RESID 636 (L): N 122.493 122.493 122.318 0.175 RESID 636 (L): HA 4.254 4.254 4.114 0.140 RESID 636 (L): C 176.194 176.194 179.013 -2.819 RESID 636 (L): CA 54.095 54.095 57.974 -3.878 RESID 636 (L): CB 39.706 39.706 41.467 -1.761 RESID 636 (L): H 8.169 8.169 8.394 -0.225 RESID 637 (A): N 121.891 121.891 119.989 1.902 RESID 637 (A): HA 4.089 4.089 4.334 -0.245 RESID 637 (A): C 175.131 175.131 179.873 -4.742 RESID 637 (A): CA 50.336 50.336 53.839 -3.503 RESID 637 (A): CB 15.488 15.488 18.272 -2.784 RESID 637 (A): H 8.482 8.482 8.276 0.206 RESID 638 (V): N 117.140 117.140 119.358 -2.218 RESID 638 (V): HA 3.935 3.935 3.814 0.121 RESID 638 (V): C 174.712 174.712 176.511 -1.799 RESID 638 (V): CA 62.001 62.001 64.633 -2.632 RESID 638 (V): CB 29.351 29.351 32.258 -2.907 RESID 638 (V): H 7.291 7.291 7.571 -0.280 RESID 639 (S): N 114.143 114.143 112.358 1.785 RESID 639 (S): HA 4.481 4.481 4.652 -0.171 RESID 639 (S): C 172.122 172.122 174.170 -2.048 RESID 639 (S): CA 56.002 56.002 57.859 -1.857 RESID 639 (S): CB 60.921 60.921 63.885 -2.964 RESID 639 (S): H 7.918 7.918 7.844 0.074 RESID 640 (S): N 115.370 115.370 117.159 -1.789 RESID 640 (S): HA 4.711 4.711 4.573 0.138 RESID 640 (S): C 171.185 171.185 173.474 -2.289 RESID 640 (S): CA 55.009 55.009 57.347 -2.338 RESID 640 (S): CB 61.974 61.974 65.093 -3.119 RESID 640 (S): H 7.765 7.765 7.544 0.221 RESID 641 (E): N 119.994 119.994 120.651 -0.657 RESID 641 (E): HA 4.044 4.044 4.086 -0.042 RESID 641 (E): C 173.167 173.167 175.466 -2.299 RESID 641 (E): CA 56.651 56.651 58.459 -1.808 RESID 641 (E): CB 27.484 27.484 29.930 -2.446 RESID 641 (E): H 8.363 8.363 8.700 -0.337 RESID 642 (C): N 110.257 110.257 112.591 -2.334 RESID 642 (C): HA 4.459 4.459 4.626 -0.167 RESID 642 (C): C 168.058 168.058 173.129 -5.071 RESID 642 (C): CA 50.946 50.946 54.965 -4.019 RESID 642 (C): CB 41.361 41.361 30.715 10.646 RESID 642 (C): H 7.881 7.881 7.286 0.595 RESID 643 (A): N 123.922 123.922 122.761 1.161 RESID 643 (A): HA 4.638 4.638 4.382 0.256 RESID 643 (A): C 172.517 172.517 176.508 -3.991 RESID 643 (A): CA 47.620 47.620 51.478 -3.858 RESID 643 (A): CB 19.444 19.444 20.236 -0.792 RESID 643 (A): H 9.787 9.787 8.874 0.913 RESID 644 (K): N 128.479 128.479 122.164 6.315 RESID 644 (K): HA 4.511 4.511 4.407 0.103 RESID 644 (K): C 176.945 176.945 177.021 -0.076 RESID 644 (K): CA 54.338 54.338 55.483 -1.145 RESID 644 (K): CB 29.942 29.942 32.055 -2.113 RESID 644 (K): H 9.809 9.809 8.566 1.243 RESID 645 (V): N 124.257 124.257 125.316 -1.059 RESID 645 (V): HA 3.648 3.648 3.725 -0.077 RESID 645 (V): C 173.996 173.996 176.786 -2.790 RESID 645 (V): CA 64.862 64.862 66.034 -1.172 RESID 645 (V): CB 29.201 29.201 32.005 -2.804 RESID 645 (V): H 8.458 8.458 9.028 -0.570 RESID 646 (K): N 117.598 117.598 120.288 -2.690 RESID 646 (K): HA 4.007 4.007 3.939 0.068 RESID 646 (K): C 176.047 176.047 178.531 -2.484 RESID 646 (K): CA 57.245 57.245 60.102 -2.857 RESID 646 (K): CB 29.398 29.398 31.848 -2.450 RESID 646 (K): H 8.706 8.706 8.353 0.353 RESID 647 (D): N 119.229 119.229 119.299 -0.070 RESID 647 (D): HA 4.618 4.618 4.565 0.053 RESID 647 (D): C 175.211 175.211 178.738 -3.527 RESID 647 (D): CA 54.323 54.323 57.044 -2.721 RESID 647 (D): CB 38.738 38.738 40.693 -1.955 RESID 647 (D): H 7.012 7.012 7.788 -0.776 RESID 648 (I): N 121.939 121.939 121.340 0.599 RESID 648 (I): HA 3.381 3.381 3.585 -0.204 RESID 648 (I): C 175.243 175.243 177.864 -2.621 RESID 648 (I): CA 63.041 63.041 65.859 -2.818 RESID 648 (I): CB 35.962 35.962 37.872 -1.910 RESID 648 (I): H 8.152 8.152 7.576 0.576 RESID 649 (L): N 117.310 117.310 119.956 -2.646 RESID 649 (L): HA 3.873 3.873 3.801 0.072 RESID 649 (L): C 176.439 176.439 178.923 -2.484 RESID 649 (L): CA 55.885 55.885 58.441 -2.556 RESID 649 (L): CB 39.306 39.306 41.386 -2.079 RESID 649 (L): H 8.638 8.638 8.622 0.016 RESID 650 (K): N 118.810 118.810 119.894 -1.084 RESID 650 (K): HA 4.046 4.046 3.851 0.195 RESID 650 (K): C 176.801 176.801 178.742 -1.941 RESID 650 (K): CA 57.051 57.051 59.818 -2.767 RESID 650 (K): CB 30.064 30.064 32.355 -2.291 RESID 650 (K): H 7.296 7.296 7.970 -0.674 RESID 651 (E): N 117.713 117.713 118.438 -0.725 RESID 651 (E): HA 4.108 4.108 4.107 0.001 RESID 651 (E): C 176.903 176.903 179.135 -2.232 RESID 651 (E): CA 55.810 55.810 58.560 -2.750 RESID 651 (E): CB 27.448 27.448 29.074 -1.626 RESID 651 (E): H 8.036 8.036 8.417 -0.381 RESID 652 (A): N 121.206 121.206 123.785 -2.579 RESID 652 (A): HA 3.998 3.998 3.915 0.083 RESID 652 (A): C 176.766 176.766 179.317 -2.551 RESID 652 (A): CA 51.734 51.734 55.562 -3.828 RESID 652 (A): CB 15.316 15.316 18.102 -2.786 RESID 652 (A): H 8.973 8.973 8.828 0.145 RESID 653 (Q): N 117.768 117.768 118.178 -0.410 RESID 653 (Q): HA 4.477 4.477 4.324 0.153 RESID 653 (Q): C 177.388 177.388 178.993 -1.605 RESID 653 (Q): CA 56.060 56.060 58.786 -2.726 RESID 653 (Q): CB 26.769 26.769 28.570 -1.801 RESID 653 (Q): H 8.059 8.059 8.030 0.029 RESID 654 (Q): N 117.979 117.979 118.164 -0.185 RESID 654 (Q): HA 4.177 4.177 4.093 0.084 RESID 654 (Q): C 174.834 174.834 178.586 -3.752 RESID 654 (Q): CA 55.418 55.418 57.899 -2.481 RESID 654 (Q): CB 25.977 25.977 28.477 -2.500 RESID 654 (Q): H 7.495 7.495 8.206 -0.711 RESID 655 (V): N 110.080 110.080 117.047 -6.967 RESID 655 (V): HA 4.527 4.527 3.803 0.724 RESID 655 (V): C 173.369 173.369 177.035 -3.666 RESID 655 (V): CA 58.067 58.067 64.404 -6.337 RESID 655 (V): CB 28.184 28.184 32.447 -4.263 RESID 655 (V): H 7.197 7.197 8.148 -0.951 RESID 656 (G): N 107.089 107.089 105.702 1.387 RESID 656 (G): C 171.639 171.639 174.529 -2.890 RESID 656 (G): CA 43.311 43.311 44.474 -1.163 RESID 656 (G): H 7.541 7.541 7.932 -0.391 RESID 657 (I): N 121.266 121.266 120.333 0.933 RESID 657 (I): HA 4.134 4.134 4.190 -0.056 RESID 657 (I): C 171.885 171.885 175.082 -3.197 RESID 657 (I): CA 58.230 58.230 61.037 -2.807 RESID 657 (I): CB 35.191 35.191 39.115 -3.924 RESID 657 (I): H 7.633 7.633 8.233 -0.600 RESID 658 (E): N 127.252 127.252 122.722 4.530 RESID 658 (E): HA 4.203 4.203 4.484 -0.281 RESID 658 (E): C 175.316 175.316 177.301 -1.985 RESID 658 (E): CA 54.360 54.360 55.217 -0.857 RESID 658 (E): CB 27.610 27.610 31.704 -4.094 RESID 658 (E): H 8.690 8.690 8.469 0.221 RESID 659 (K): N 124.533 124.533 125.435 -0.902 RESID 659 (K): HA 3.788 3.788 3.892 -0.104 RESID 659 (K): C 175.170 175.170 178.384 -3.214 RESID 659 (K): CA 58.171 58.171 60.603 -2.432 RESID 659 (K): CB 30.117 30.117 32.321 -2.204 RESID 659 (K): H 8.706 8.706 8.952 -0.246 RESID 660 (S): N 113.137 113.137 113.119 0.018 RESID 660 (S): HA 4.273 4.273 4.265 0.008 RESID 660 (S): C 173.939 173.939 176.455 -2.516 RESID 660 (S): CA 58.350 58.350 60.071 -1.721 RESID 660 (S): CB 59.504 59.504 62.929 -3.425 RESID 660 (S): H 8.777 8.777 8.803 -0.026 RESID 661 (N): N 119.986 119.986 121.732 -1.746 RESID 661 (N): HA 4.706 4.706 4.368 0.338 RESID 661 (N): C 174.516 174.516 177.713 -3.197 RESID 661 (N): CA 52.048 52.048 56.802 -4.754 RESID 661 (N): CB 36.743 36.743 38.525 -1.782 RESID 661 (N): H 7.486 7.486 8.694 -1.208 RESID 662 (I): N 120.639 120.639 121.134 -0.495 RESID 662 (I): HA 3.446 3.446 3.608 -0.162 RESID 662 (I): C 174.252 174.252 177.870 -3.618 RESID 662 (I): CA 62.606 62.606 65.856 -3.250 RESID 662 (I): CB 34.423 34.423 37.775 -3.352 RESID 662 (I): H 7.999 7.999 8.358 -0.359 RESID 663 (E): N 117.706 117.706 119.577 -1.871 RESID 663 (E): HA 3.790 3.790 4.015 -0.225 RESID 663 (E): C 176.509 176.509 179.079 -2.570 RESID 663 (E): CA 57.708 57.708 59.722 -2.014 RESID 663 (E): CB 26.755 26.755 29.313 -2.558 RESID 663 (E): H 8.190 8.190 8.253 -0.063 RESID 664 (K): N 119.586 119.586 121.124 -1.538 RESID 664 (K): HA 4.053 4.053 4.100 -0.047 RESID 664 (K): C 175.941 175.941 178.922 -2.981 RESID 664 (K): CA 56.581 56.581 58.966 -2.385 RESID 664 (K): CB 29.823 29.823 31.733 -1.910 RESID 664 (K): H 7.590 7.590 8.318 -0.728 RESID 665 (L): N 119.756 119.756 121.339 -1.583 RESID 665 (L): HA 4.080 4.080 3.990 0.090 RESID 665 (L): C 176.700 176.700 179.081 -2.381 RESID 665 (L): CA 55.385 55.385 58.046 -2.661 RESID 665 (L): CB 39.192 39.192 41.777 -2.585 RESID 665 (L): H 8.075 8.075 8.217 -0.142 RESID 666 (L): N 118.788 118.788 118.976 -0.188 RESID 666 (L): HA 3.764 3.764 3.619 0.145 RESID 666 (L): C 176.484 176.484 178.917 -2.433 RESID 666 (L): CA 55.658 55.658 58.313 -2.655 RESID 666 (L): CB 38.611 38.611 41.020 -2.409 RESID 666 (L): H 8.550 8.550 8.630 -0.080 RESID 667 (T): N 115.244 115.244 116.430 -1.186 RESID 667 (T): HA 3.839 3.839 3.928 -0.089 RESID 667 (T): C 173.740 173.740 176.445 -2.705 RESID 667 (T): CA 64.378 64.378 67.539 -3.161 RESID 667 (T): CB 65.748 65.748 68.539 -2.791 RESID 667 (T): H 7.662 7.662 7.904 -0.242 RESID 668 (D): N 122.862 122.862 122.123 0.739 RESID 668 (D): HA 4.383 4.383 4.436 -0.053 RESID 668 (D): C 177.192 177.192 178.677 -1.485 RESID 668 (D): CA 55.131 55.131 57.158 -2.027 RESID 668 (D): CB 37.886 37.886 40.397 -2.511 RESID 668 (D): H 8.291 8.291 8.309 -0.018 RESID 669 (M): N 119.640 119.640 118.509 1.131 RESID 669 (M): HA 3.917 3.917 4.035 -0.118 RESID 669 (M): C 175.414 175.414 178.438 -3.024 RESID 669 (M): CA 57.234 57.234 59.613 -2.379 RESID 669 (M): CB 32.088 32.088 32.503 -0.415 RESID 669 (M): H 8.809 8.809 8.683 0.126 RESID 670 (R): N 122.614 122.614 117.397 5.217 RESID 670 (R): HA 4.517 4.517 4.474 0.043 RESID 670 (R): C 177.928 177.928 178.841 -0.913 RESID 670 (R): CA 56.222 56.222 58.458 -2.236 RESID 670 (R): CB 27.304 27.304 29.890 -2.586 RESID 670 (R): H 8.450 8.450 8.326 0.124 RESID 671 (K): N 121.976 121.976 119.310 2.666 RESID 671 (K): HA 4.113 4.113 4.251 -0.138 RESID 671 (K): C 176.143 176.143 177.828 -1.685 RESID 671 (K): CA 57.086 57.086 57.971 -0.885 RESID 671 (K): CB 29.504 29.504 32.724 -3.220 RESID 671 (K): H 8.609 8.609 7.902 0.707 RESID 672 (S): N 111.655 111.655 113.108 -1.453 RESID 672 (S): HA 4.469 4.469 4.365 0.104 RESID 672 (S): C 171.692 171.692 175.364 -3.672 RESID 672 (S): CA 56.790 56.790 59.451 -2.661 RESID 672 (S): CB 61.343 61.343 64.530 -3.187 RESID 672 (S): H 7.884 7.884 8.138 -0.254 RESID 673 (G): N 108.029 108.029 108.210 -0.181 RESID 673 (G): C 171.492 171.492 175.074 -3.582 RESID 673 (G): CA 43.275 43.275 44.844 -1.569 RESID 673 (G): H 7.774 7.774 8.094 -0.320 RESID 674 (I): N 116.193 116.193 119.411 -3.218 RESID 674 (I): HA 4.101 4.101 4.050 0.051 RESID 674 (I): C 173.980 173.980 175.398 -1.418 RESID 674 (I): CA 60.242 60.242 62.299 -2.057 RESID 674 (I): CB 36.804 36.804 38.261 -1.457 RESID 674 (I): H 8.026 8.026 8.289 -0.263 RESID 675 (I): N 108.928 108.928 112.720 -3.792 RESID 675 (I): HA 5.358 5.358 4.783 0.575 RESID 675 (I): C 170.797 170.797 174.021 -3.224 RESID 675 (I): CA 56.024 56.024 59.169 -3.145 RESID 675 (I): CB 39.486 39.486 41.963 -2.477 RESID 675 (I): H 7.120 7.120 7.249 -0.129 RESID 676 (Y): N 118.062 118.062 120.059 -1.997 RESID 676 (Y): HA 4.995 4.995 4.933 0.062 RESID 676 (Y): C 170.020 170.020 176.490 -6.470 RESID 676 (Y): CA 52.893 52.893 56.706 -3.813 RESID 676 (Y): CB 38.516 38.516 40.132 -1.616 RESID 676 (Y): H 9.380 9.380 8.949 0.431 RESID 677 (E): N 123.578 123.578 123.189 0.389 RESID 677 (E): HA 3.826 3.826 3.442 0.384 RESID 677 (E): C 172.146 172.146 177.988 -5.842 RESID 677 (E): CA 52.476 52.476 58.594 -6.118 RESID 677 (E): CB 26.612 26.612 29.959 -3.346 RESID 677 (E): H 8.951 8.951 8.861 0.090 RESID 678 (A): N 133.220 133.220 119.779 13.441 RESID 678 (A): HA 4.041 4.041 3.953 0.088 RESID 678 (A): C 175.219 175.219 177.273 -2.054 RESID 678 (A): CA 51.601 51.601 53.971 -2.369 RESID 678 (A): CB 16.599 16.599 17.739 -1.140 RESID 678 (A): H 7.912 7.912 8.225 -0.313 RESID 679 (K): N 115.687 115.687 117.868 -2.181 RESID 679 (K): HA 4.435 4.435 4.676 -0.241 RESID 679 (K): CA 51.016 51.016 52.800 -1.784 RESID 679 (K): CB 30.995 30.995 34.595 -3.600 RESID 679 (K): H 8.215 8.215 7.754 0.461 RESID 680 (P): HA 4.019 4.019 4.313 -0.294 RESID 680 (P): C 174.504 174.504 177.051 -2.547 RESID 680 (P): CA 62.518 62.518 63.903 -1.385 RESID 680 (P): CB 28.315 28.315 32.151 -3.836 RESID 681 (E): N 118.851 118.851 117.306 1.545 RESID 681 (E): HA 3.438 3.438 4.061 -0.623 RESID 681 (E): C 172.890 172.890 175.437 -2.547 RESID 681 (E): CA 54.481 54.481 58.060 -3.579 RESID 681 (E): CB 24.789 24.789 28.349 -3.560 RESID 681 (E): H 10.003 10.003 8.709 1.294 RESID 682 (C): N 120.934 120.934 115.433 5.501 RESID 682 (C): HA 5.027 5.027 5.372 -0.345 RESID 682 (C): C 171.905 171.905 173.161 -1.256 RESID 682 (C): CA 54.244 54.244 58.011 -3.767 RESID 682 (C): CB 45.295 45.295 31.881 13.414 RESID 682 (C): H 7.860 7.860 7.367 0.493 RESID 683 (Y): N 126.183 126.183 117.889 8.294 RESID 683 (Y): HA 5.224 5.224 5.076 0.148 RESID 683 (Y): C 173.008 173.008 174.016 -1.008 RESID 683 (Y): CA 56.568 56.568 57.303 -0.735 RESID 683 (Y): CB 40.952 40.952 43.470 -2.518 RESID 683 (Y): H 9.297 9.297 9.114 0.183 RESID 684 (K): N 118.604 118.604 119.343 -0.739 RESID 684 (K): HA 4.437 4.437 4.888 -0.451 RESID 684 (K): C 171.628 171.628 174.510 -2.882 RESID 684 (K): CA 52.303 52.303 54.033 -1.730 RESID 684 (K): CB 34.677 34.677 37.229 -2.552 RESID 684 (K): H 8.630 8.630 9.138 -0.508 RESID 685 (K): N 122.869 122.869 124.026 -1.157 RESID 685 (K): HA 4.644 4.644 4.222 0.422 RESID 685 (K): C 173.337 173.337 176.080 -2.743 RESID 685 (K): CA 54.253 54.253 56.253 -2.000 RESID 685 (K): CB 30.927 30.927 32.500 -1.573 RESID 685 (K): H 8.969 8.969 8.680 0.289 N HA C CA CB H RESID 602 (H): ----- -0.280 -3.707 -2.224 -2.375 ----- RESID 603 (M): 5.464 0.325 -2.143 -3.883 0.072 0.023 RESID 604 (G): 3.618 ----- -2.544 -2.107 ----- 0.384 RESID 605 (E): 0.975 0.011 -1.825 -3.563 -2.060 -0.319 RESID 606 (S): 3.627 -0.244 -0.546 -2.175 -3.779 0.532 RESID 607 (G): 0.993 ----- -0.518 -2.606 ----- 0.563 RESID 608 (K): 1.802 -0.186 -1.495 -2.841 -3.456 -0.065 RESID 609 (I): 0.921 -0.229 -1.164 -3.024 -3.698 0.572 RESID 610 (D): -0.790 -0.163 -2.084 -2.425 -4.322 0.362 RESID 611 (I): 1.012 -0.046 -3.710 -3.638 -2.134 -0.054 RESID 612 (D): 2.592 0.021 -3.430 -3.985 -1.085 -0.277 RESID 613 (T): 1.184 0.040 -2.008 -3.141 -2.318 -0.337 RESID 614 (I): 3.193 -0.007 -3.197 -3.269 -3.111 0.591 RESID 615 (M): 0.521 -0.093 -3.620 -4.904 -2.801 -0.241 RESID 616 (T): 1.170 -0.042 -3.361 -2.644 -2.601 -0.474 RESID 617 (G): 4.614 ----- -1.935 -2.708 ----- 0.551 RESID 618 (K): 0.911 -0.106 ----- -2.073 -4.974 0.006 RESID 619 (P): ----- -0.021 -2.420 -3.174 -1.238 ----- RESID 620 (K): 7.837 0.292 -2.544 -3.198 -0.244 0.179 RESID 621 (S): -2.248 0.181 -2.853 -4.480 -2.307 0.412 RESID 622 (A): -1.485 0.211 -2.258 -3.023 -2.220 -0.618 RESID 623 (R): -0.957 -0.058 -2.743 -2.105 -2.289 0.190 RESID 624 (E): 0.333 -0.211 0.003 -1.184 -2.314 -0.099 RESID 625 (K): 1.324 -0.398 -3.214 -1.194 -2.333 0.017 RESID 626 (M): -2.069 -0.169 -3.207 -2.114 -2.106 -0.142 RESID 627 (M): -1.079 0.126 -2.201 -2.492 -2.281 -0.454 RESID 628 (K): 0.080 -0.001 -3.377 -4.159 -3.692 0.208 RESID 629 (I): -1.966 -0.098 -2.997 -3.373 -4.062 -0.418 RESID 630 (I): 3.256 -0.216 -3.878 -1.914 -2.573 0.092 RESID 631 (E): -1.921 0.073 -1.909 -2.818 -2.519 -0.341 RESID 632 (I): 0.750 0.021 -2.686 -2.991 -1.938 -0.131 RESID 633 (I): 0.780 -0.280 -3.721 -1.929 -1.901 0.104 RESID 634 (D): -0.566 -0.006 -2.208 -2.705 -3.029 0.398 RESID 635 (S): -1.481 0.021 -2.937 -2.807 -2.937 -0.117 RESID 636 (L): 0.175 0.140 -2.819 -3.878 -1.761 -0.225 RESID 637 (A): 1.902 -0.245 -4.742 -3.503 -2.784 0.206 RESID 638 (V): -2.218 0.121 -1.799 -2.632 -2.907 -0.280 RESID 639 (S): 1.785 -0.171 -2.048 -1.857 -2.964 0.074 RESID 640 (S): -1.789 0.138 -2.289 -2.338 -3.119 0.221 RESID 641 (E): -0.657 -0.042 -2.299 -1.808 -2.446 -0.337 RESID 642 (C): -2.334 -0.167 -5.071 -4.019 10.646 0.595 RESID 643 (A): 1.161 0.256 -3.991 -3.858 -0.792 0.913 RESID 644 (K): 6.315 0.103 -0.076 -1.145 -2.113 1.243 RESID 645 (V): -1.059 -0.077 -2.790 -1.172 -2.804 -0.570 RESID 646 (K): -2.690 0.068 -2.484 -2.857 -2.450 0.353 RESID 647 (D): -0.070 0.053 -3.527 -2.721 -1.955 -0.776 RESID 648 (I): 0.599 -0.204 -2.621 -2.818 -1.910 0.576 RESID 649 (L): -2.646 0.072 -2.484 -2.556 -2.079 0.016 RESID 650 (K): -1.084 0.195 -1.941 -2.767 -2.291 -0.674 RESID 651 (E): -0.725 0.001 -2.232 -2.750 -1.626 -0.381 RESID 652 (A): -2.579 0.083 -2.551 -3.828 -2.786 0.145 RESID 653 (Q): -0.410 0.153 -1.605 -2.726 -1.801 0.029 RESID 654 (Q): -0.185 0.084 -3.752 -2.481 -2.500 -0.711 RESID 655 (V): -6.967 0.724 -3.666 -6.337 -4.263 -0.951 RESID 656 (G): 1.387 ----- -2.890 -1.163 ----- -0.391 RESID 657 (I): 0.933 -0.056 -3.197 -2.807 -3.924 -0.600 RESID 658 (E): 4.530 -0.281 -1.985 -0.857 -4.094 0.221 RESID 659 (K): -0.902 -0.104 -3.214 -2.432 -2.204 -0.246 RESID 660 (S): 0.018 0.008 -2.516 -1.721 -3.425 -0.026 RESID 661 (N): -1.746 0.338 -3.197 -4.754 -1.782 -1.208 RESID 662 (I): -0.495 -0.162 -3.618 -3.250 -3.352 -0.359 RESID 663 (E): -1.871 -0.225 -2.570 -2.014 -2.558 -0.063 RESID 664 (K): -1.538 -0.047 -2.981 -2.385 -1.910 -0.728 RESID 665 (L): -1.583 0.090 -2.381 -2.661 -2.585 -0.142 RESID 666 (L): -0.188 0.145 -2.433 -2.655 -2.409 -0.080 RESID 667 (T): -1.186 -0.089 -2.705 -3.161 -2.791 -0.242 RESID 668 (D): 0.739 -0.053 -1.485 -2.027 -2.511 -0.018 RESID 669 (M): 1.131 -0.118 -3.024 -2.379 -0.415 0.126 RESID 670 (R): 5.217 0.043 -0.913 -2.236 -2.586 0.124 RESID 671 (K): 2.666 -0.138 -1.685 -0.885 -3.220 0.707 RESID 672 (S): -1.453 0.104 -3.672 -2.661 -3.187 -0.254 RESID 673 (G): -0.181 ----- -3.582 -1.569 ----- -0.320 RESID 674 (I): -3.218 0.051 -1.418 -2.057 -1.457 -0.263 RESID 675 (I): -3.792 0.575 -3.224 -3.145 -2.477 -0.129 RESID 676 (Y): -1.997 0.062 -6.470 -3.813 -1.616 0.431 RESID 677 (E): 0.389 0.384 -5.842 -6.118 -3.346 0.090 RESID 678 (A): 13.441 0.088 -2.054 -2.369 -1.140 -0.313 RESID 679 (K): -2.181 -0.241 ----- -1.784 -3.600 0.461 RESID 680 (P): ----- -0.294 -2.547 -1.385 -3.836 ----- RESID 681 (E): 1.545 -0.623 -2.547 -3.579 -3.560 1.294 RESID 682 (C): 5.501 -0.345 -1.256 -3.767 13.414 0.493 RESID 683 (Y): 8.294 0.148 -1.008 -0.735 -2.518 0.183 RESID 684 (K): -0.739 -0.451 -2.882 -1.730 -2.552 -0.508 RESID 685 (K): -1.157 0.422 -2.743 -2.000 -1.573 0.289 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 81 Average Difference: -0.500 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 90 Average Difference: -0.004 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 82 Average Difference: 2.650 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 2.911 ppm Count: 85 Average Difference: 2.720 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 3.286 ppm Count: 80 Average Difference: 2.175 +/- 2.479 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 81 Average Difference: 0.011 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.454 0.021 RESID 601 (S): CA 55.508 55.508 57.279 -1.771 RESID 601 (S): CB 61.220 61.220 63.813 -2.593 RESID 602 (H): HA 4.616 4.616 4.640 -0.024 RESID 602 (H): C 172.320 172.320 174.886 -2.566 RESID 602 (H): CA 53.854 53.854 56.069 -2.215 RESID 602 (H): CB 28.083 28.083 30.100 -2.017 RESID 603 (M): N 121.862 121.862 119.934 1.928 RESID 603 (M): HA 4.425 4.425 4.372 0.053 RESID 603 (M): C 173.948 173.948 176.011 -2.063 RESID 603 (M): CA 53.108 53.108 56.031 -2.922 RESID 603 (M): CB 30.049 30.049 33.078 -3.029 RESID 603 (M): H 8.394 8.394 8.541 -0.147 RESID 604 (G): N 110.382 110.382 110.090 0.292 RESID 604 (G): C 171.590 171.590 172.838 -1.248 RESID 604 (G): CA 42.617 42.617 44.653 -2.036 RESID 604 (G): H 8.411 8.411 8.315 0.096 RESID 605 (E): N 120.709 120.709 119.842 0.867 RESID 605 (E): HA 4.307 4.307 4.403 -0.096 RESID 605 (E): C 174.220 174.220 177.158 -2.938 RESID 605 (E): CA 53.966 53.966 56.178 -2.212 RESID 605 (E): CB 27.611 27.611 30.878 -3.267 RESID 605 (E): H 8.282 8.282 8.379 -0.097 RESID 606 (S): N 116.679 116.679 120.532 -3.853 RESID 606 (S): HA 4.405 4.405 4.232 0.173 RESID 606 (S): C 172.455 172.455 175.971 -3.516 RESID 606 (S): CA 56.028 56.028 60.675 -4.647 RESID 606 (S): CB 61.039 61.039 63.104 -2.065 RESID 606 (S): H 8.420 8.420 8.706 -0.286 RESID 607 (G): N 110.716 110.716 109.552 1.164 RESID 607 (G): C 171.173 171.173 174.808 -3.635 RESID 607 (G): CA 42.641 42.641 45.575 -2.934 RESID 607 (G): H 8.386 8.386 8.688 -0.302 RESID 608 (K): N 120.785 120.785 120.242 0.543 RESID 608 (K): HA 4.339 4.339 3.964 0.375 RESID 608 (K): C 173.673 173.673 176.212 -2.539 RESID 608 (K): CA 53.365 53.365 57.184 -3.819 RESID 608 (K): CB 30.531 30.531 31.509 -0.978 RESID 608 (K): H 8.008 8.008 8.993 -0.985 RESID 609 (I): N 122.404 122.404 116.625 5.779 RESID 609 (I): HA 4.149 4.149 3.880 0.269 RESID 609 (I): C 172.675 172.675 176.424 -3.749 RESID 609 (I): CA 58.003 58.003 61.433 -3.430 RESID 609 (I): CB 36.204 36.204 34.935 1.269 RESID 609 (I): H 8.186 8.186 8.147 0.039 RESID 610 (D): N 125.357 125.357 123.794 1.563 RESID 610 (D): HA 4.703 4.703 4.555 0.148 RESID 610 (D): C 173.668 173.668 175.868 -2.200 RESID 610 (D): CA 50.702 50.702 54.485 -3.783 RESID 610 (D): CB 38.690 38.690 42.336 -3.646 RESID 610 (D): H 8.369 8.369 8.147 0.222 RESID 611 (I): N 122.494 122.494 118.699 3.795 RESID 611 (I): HA 3.909 3.909 4.433 -0.524 RESID 611 (I): C 173.618 173.618 177.444 -3.826 RESID 611 (I): CA 60.040 60.040 61.854 -1.814 RESID 611 (I): CB 35.798 35.798 38.018 -2.220 RESID 611 (I): H 8.284 8.284 8.005 0.279 RESID 612 (D): N 121.440 121.440 122.134 -0.694 RESID 612 (D): HA 4.434 4.434 4.278 0.156 RESID 612 (D): C 175.129 175.129 177.791 -2.662 RESID 612 (D): CA 53.766 53.766 58.356 -4.590 RESID 612 (D): CB 38.138 38.138 39.824 -1.686 RESID 612 (D): H 8.279 8.279 9.109 -0.830 RESID 613 (T): N 114.422 114.422 113.385 1.037 RESID 613 (T): HA 4.106 4.106 4.127 -0.021 RESID 613 (T): C 173.338 173.338 175.056 -1.718 RESID 613 (T): CA 61.545 61.545 64.910 -3.365 RESID 613 (T): CB 66.267 66.267 68.653 -2.386 RESID 613 (T): H 7.866 7.866 8.359 -0.493 RESID 614 (I): N 121.654 121.654 119.219 2.435 RESID 614 (I): HA 4.029 4.029 4.101 -0.072 RESID 614 (I): C 174.471 174.471 177.378 -2.907 RESID 614 (I): CA 60.173 60.173 63.007 -2.834 RESID 614 (I): CB 35.815 35.815 39.149 -3.334 RESID 614 (I): H 7.819 7.819 7.682 0.137 RESID 615 (M): N 119.713 119.713 119.854 -0.141 RESID 615 (M): HA 4.478 4.478 4.379 0.099 RESID 615 (M): C 174.075 174.075 178.325 -4.250 RESID 615 (M): CA 52.764 52.764 58.807 -6.043 RESID 615 (M): CB 29.337 29.337 32.816 -3.479 RESID 615 (M): H 8.188 8.188 8.545 -0.357 RESID 616 (T): N 114.770 114.770 113.057 1.713 RESID 616 (T): HA 4.099 4.099 4.136 -0.037 RESID 616 (T): C 172.535 172.535 175.611 -3.076 RESID 616 (T): CA 61.112 61.112 64.647 -3.535 RESID 616 (T): CB 66.617 66.617 69.226 -2.609 RESID 616 (T): H 7.722 7.722 8.214 -0.492 RESID 617 (G): N 111.384 111.384 105.768 5.616 RESID 617 (G): C 171.437 171.437 173.655 -2.218 RESID 617 (G): CA 42.442 42.442 45.182 -2.740 RESID 617 (G): H 8.431 8.431 7.832 0.599 RESID 618 (K): N 120.996 120.996 121.081 -0.085 RESID 618 (K): HA 4.667 4.667 4.864 -0.197 RESID 618 (K): CA 50.828 50.828 52.812 -1.984 RESID 618 (K): CB 29.477 29.477 33.916 -4.439 RESID 618 (K): H 7.821 7.821 7.820 0.001 RESID 619 (P): HA 4.469 4.469 4.561 -0.092 RESID 619 (P): C 174.453 174.453 177.840 -3.387 RESID 619 (P): CA 60.192 60.192 62.378 -2.186 RESID 619 (P): CB 29.580 29.580 33.018 -3.438 RESID 620 (K): N 123.464 123.464 122.042 1.422 RESID 620 (K): HA 4.046 4.046 3.968 0.078 RESID 620 (K): C 174.895 174.895 178.109 -3.214 RESID 620 (K): CA 56.289 56.289 59.639 -3.350 RESID 620 (K): CB 30.454 30.454 31.880 -1.426 RESID 620 (K): H 8.728 8.728 8.784 -0.056 RESID 621 (S): N 113.921 113.921 113.579 0.342 RESID 621 (S): HA 4.336 4.336 4.429 -0.093 RESID 621 (S): C 173.149 173.149 176.228 -3.079 RESID 621 (S): CA 56.691 56.691 60.862 -4.171 RESID 621 (S): CB 60.689 60.689 62.596 -1.907 RESID 621 (S): H 8.531 8.531 8.348 0.183 RESID 622 (A): N 124.177 124.177 125.204 -1.027 RESID 622 (A): HA 4.168 4.168 3.863 0.305 RESID 622 (A): C 176.804 176.804 178.570 -1.766 RESID 622 (A): CA 52.368 52.368 55.939 -3.571 RESID 622 (A): CB 15.854 15.854 18.312 -2.458 RESID 622 (A): H 7.835 7.835 8.371 -0.536 RESID 623 (R): N 118.263 118.263 119.070 -0.807 RESID 623 (R): HA 3.950 3.950 4.028 -0.078 RESID 623 (R): C 175.683 175.683 178.451 -2.768 RESID 623 (R): CA 57.163 57.163 58.982 -1.819 RESID 623 (R): CB 27.451 27.451 29.362 -1.911 RESID 623 (R): H 8.148 8.148 8.083 0.065 RESID 624 (E): N 117.953 117.953 120.507 -2.554 RESID 624 (E): HA 3.968 3.968 4.060 -0.092 RESID 624 (E): C 177.204 177.204 178.200 -0.996 RESID 624 (E): CA 56.857 56.857 59.238 -2.381 RESID 624 (E): CB 26.967 26.967 29.447 -2.480 RESID 624 (E): H 8.143 8.143 8.144 -0.001 RESID 625 (K): N 119.222 119.222 117.160 2.062 RESID 625 (K): HA 3.857 3.857 4.235 -0.378 RESID 625 (K): C 175.480 175.480 178.969 -3.489 RESID 625 (K): CA 57.487 57.487 58.752 -1.265 RESID 625 (K): CB 30.663 30.663 32.973 -2.310 RESID 625 (K): H 7.772 7.772 7.770 0.002 RESID 626 (M): N 117.883 117.883 120.069 -2.186 RESID 626 (M): HA 3.807 3.807 4.049 -0.242 RESID 626 (M): C 175.278 175.278 178.057 -2.779 RESID 626 (M): CA 57.782 57.782 59.795 -2.013 RESID 626 (M): CB 30.657 30.657 32.764 -2.107 RESID 626 (M): H 8.367 8.367 8.708 -0.341 RESID 627 (M): N 116.185 116.185 116.022 0.163 RESID 627 (M): HA 4.152 4.152 4.242 -0.090 RESID 627 (M): C 176.393 176.393 177.583 -1.190 RESID 627 (M): CA 55.359 55.359 57.498 -2.139 RESID 627 (M): CB 28.803 28.803 31.452 -2.649 RESID 627 (M): H 8.197 8.197 8.431 -0.234 RESID 628 (K): N 119.859 119.859 118.622 1.237 RESID 628 (K): HA 4.200 4.200 4.248 -0.048 RESID 628 (K): C 175.885 175.885 178.639 -2.754 RESID 628 (K): CA 55.077 55.077 58.544 -3.467 RESID 628 (K): CB 28.531 28.531 33.559 -5.028 RESID 628 (K): H 7.700 7.700 7.408 0.292 RESID 629 (I): N 119.001 119.001 121.068 -2.067 RESID 629 (I): HA 3.548 3.548 3.607 -0.059 RESID 629 (I): C 174.891 174.891 177.925 -3.034 RESID 629 (I): CA 62.265 62.265 65.609 -3.344 RESID 629 (I): CB 33.849 33.849 37.953 -4.104 RESID 629 (I): H 7.970 7.970 8.228 -0.258 RESID 630 (I): N 120.737 120.737 116.389 4.348 RESID 630 (I): HA 3.467 3.467 3.603 -0.136 RESID 630 (I): C 173.875 173.875 177.710 -3.835 RESID 630 (I): CA 62.754 62.754 65.398 -2.644 RESID 630 (I): CB 34.277 34.277 37.225 -2.948 RESID 630 (I): H 8.213 8.213 8.547 -0.334 RESID 631 (E): N 119.546 119.546 120.903 -1.357 RESID 631 (E): HA 4.065 4.065 4.095 -0.030 RESID 631 (E): C 177.300 177.300 178.777 -1.477 RESID 631 (E): CA 56.980 56.980 59.128 -2.148 RESID 631 (E): CB 26.993 26.993 29.711 -2.718 RESID 631 (E): H 7.742 7.742 7.488 0.254 RESID 632 (I): N 121.547 121.547 120.384 1.163 RESID 632 (I): HA 3.683 3.683 3.743 -0.060 RESID 632 (I): C 175.454 175.454 178.604 -3.150 RESID 632 (I): CA 62.656 62.656 63.876 -1.220 RESID 632 (I): CB 35.830 35.830 36.484 -0.654 RESID 632 (I): H 8.013 8.013 8.466 -0.453 RESID 633 (I): N 121.605 121.605 120.587 1.018 RESID 633 (I): HA 3.335 3.335 3.569 -0.234 RESID 633 (I): C 174.558 174.558 178.308 -3.750 RESID 633 (I): CA 63.919 63.919 66.018 -2.099 RESID 633 (I): CB 35.284 35.284 37.368 -2.084 RESID 633 (I): H 8.594 8.594 8.066 0.528 RESID 634 (D): N 118.706 118.706 120.572 -1.866 RESID 634 (D): HA 4.435 4.435 4.398 0.037 RESID 634 (D): C 176.574 176.574 178.596 -2.022 RESID 634 (D): CA 54.571 54.571 57.651 -3.080 RESID 634 (D): CB 37.914 37.914 40.862 -2.948 RESID 634 (D): H 8.724 8.724 8.296 0.428 RESID 635 (S): N 114.064 114.064 114.737 -0.673 RESID 635 (S): HA 4.232 4.232 4.220 0.012 RESID 635 (S): C 174.487 174.487 175.732 -1.245 RESID 635 (S): CA 58.540 58.540 61.378 -2.838 RESID 635 (S): CB 60.319 60.319 63.259 -2.940 RESID 635 (S): H 7.992 7.992 8.376 -0.384 RESID 636 (L): N 122.493 122.493 120.305 2.188 RESID 636 (L): HA 4.254 4.254 4.473 -0.219 RESID 636 (L): C 176.194 176.194 178.260 -2.066 RESID 636 (L): CA 54.095 54.095 56.175 -2.080 RESID 636 (L): CB 39.706 39.706 41.733 -2.027 RESID 636 (L): H 8.169 8.169 7.987 0.182 RESID 637 (A): N 121.891 121.891 124.204 -2.313 RESID 637 (A): HA 4.089 4.089 4.223 -0.134 RESID 637 (A): C 175.131 175.131 179.611 -4.480 RESID 637 (A): CA 50.336 50.336 54.894 -4.558 RESID 637 (A): CB 15.488 15.488 18.376 -2.888 RESID 637 (A): H 8.482 8.482 8.319 0.163 RESID 638 (V): N 117.140 117.140 116.111 1.029 RESID 638 (V): HA 3.935 3.935 3.861 0.074 RESID 638 (V): C 174.712 174.712 175.687 -0.975 RESID 638 (V): CA 62.001 62.001 64.037 -2.036 RESID 638 (V): CB 29.351 29.351 31.811 -2.460 RESID 638 (V): H 7.291 7.291 8.547 -1.256 RESID 639 (S): N 114.143 114.143 114.104 0.039 RESID 639 (S): HA 4.481 4.481 4.781 -0.300 RESID 639 (S): C 172.122 172.122 173.265 -1.143 RESID 639 (S): CA 56.002 56.002 58.021 -2.019 RESID 639 (S): CB 60.921 60.921 64.544 -3.623 RESID 639 (S): H 7.918 7.918 7.857 0.061 RESID 640 (S): N 115.370 115.370 114.771 0.599 RESID 640 (S): HA 4.711 4.711 4.621 0.090 RESID 640 (S): C 171.185 171.185 173.158 -1.973 RESID 640 (S): CA 55.009 55.009 58.888 -3.879 RESID 640 (S): CB 61.974 61.974 65.629 -3.655 RESID 640 (S): H 7.765 7.765 8.346 -0.581 RESID 641 (E): N 119.994 119.994 120.478 -0.484 RESID 641 (E): HA 4.044 4.044 3.996 0.048 RESID 641 (E): C 173.167 173.167 174.488 -1.321 RESID 641 (E): CA 56.651 56.651 58.291 -1.639 RESID 641 (E): CB 27.484 27.484 27.511 -0.027 RESID 641 (E): H 8.363 8.363 8.704 -0.341 RESID 642 (C): N 110.257 110.257 112.033 -1.776 RESID 642 (C): HA 4.459 4.459 4.449 0.010 RESID 642 (C): C 168.058 168.058 173.777 -5.719 RESID 642 (C): CA 50.946 50.946 58.106 -7.160 RESID 642 (C): CB 41.361 41.361 28.290 13.071 RESID 642 (C): H 7.881 7.881 7.607 0.274 RESID 643 (A): N 123.922 123.922 126.846 -2.924 RESID 643 (A): HA 4.638 4.638 4.396 0.242 RESID 643 (A): C 172.517 172.517 175.833 -3.316 RESID 643 (A): CA 47.620 47.620 52.314 -4.694 RESID 643 (A): CB 19.444 19.444 20.058 -0.614 RESID 643 (A): H 9.787 9.787 8.895 0.892 RESID 644 (K): N 128.479 128.479 118.000 10.479 RESID 644 (K): HA 4.511 4.511 4.784 -0.273 RESID 644 (K): C 176.945 176.945 176.577 0.368 RESID 644 (K): CA 54.338 54.338 55.422 -1.084 RESID 644 (K): CB 29.942 29.942 33.739 -3.797 RESID 644 (K): H 9.809 9.809 8.231 1.578 RESID 645 (V): N 124.257 124.257 125.710 -1.453 RESID 645 (V): HA 3.648 3.648 3.628 0.020 RESID 645 (V): C 173.996 173.996 176.282 -2.286 RESID 645 (V): CA 64.862 64.862 65.456 -0.594 RESID 645 (V): CB 29.201 29.201 31.948 -2.747 RESID 645 (V): H 8.458 8.458 9.161 -0.703 RESID 646 (K): N 117.598 117.598 120.722 -3.124 RESID 646 (K): HA 4.007 4.007 3.883 0.124 RESID 646 (K): C 176.047 176.047 178.673 -2.626 RESID 646 (K): CA 57.245 57.245 60.340 -3.095 RESID 646 (K): CB 29.398 29.398 31.823 -2.425 RESID 646 (K): H 8.706 8.706 8.423 0.283 RESID 647 (D): N 119.229 119.229 119.546 -0.317 RESID 647 (D): HA 4.618 4.618 4.487 0.131 RESID 647 (D): C 175.211 175.211 178.504 -3.293 RESID 647 (D): CA 54.323 54.323 57.461 -3.138 RESID 647 (D): CB 38.738 38.738 41.114 -2.376 RESID 647 (D): H 7.012 7.012 8.072 -1.060 RESID 648 (I): N 121.939 121.939 120.958 0.981 RESID 648 (I): HA 3.381 3.381 3.660 -0.279 RESID 648 (I): C 175.243 175.243 177.975 -2.732 RESID 648 (I): CA 63.041 63.041 65.174 -2.133 RESID 648 (I): CB 35.962 35.962 37.841 -1.879 RESID 648 (I): H 8.152 8.152 8.068 0.084 RESID 649 (L): N 117.310 117.310 120.427 -3.117 RESID 649 (L): HA 3.873 3.873 3.742 0.131 RESID 649 (L): C 176.439 176.439 178.741 -2.302 RESID 649 (L): CA 55.885 55.885 58.717 -2.832 RESID 649 (L): CB 39.306 39.306 41.349 -2.042 RESID 649 (L): H 8.638 8.638 8.558 0.080 RESID 650 (K): N 118.810 118.810 119.348 -0.538 RESID 650 (K): HA 4.046 4.046 3.846 0.200 RESID 650 (K): C 176.801 176.801 178.941 -2.140 RESID 650 (K): CA 57.051 57.051 59.658 -2.607 RESID 650 (K): CB 30.064 30.064 32.123 -2.059 RESID 650 (K): H 7.296 7.296 7.834 -0.538 RESID 651 (E): N 117.713 117.713 118.517 -0.804 RESID 651 (E): HA 4.108 4.108 4.043 0.065 RESID 651 (E): C 176.903 176.903 179.049 -2.146 RESID 651 (E): CA 55.810 55.810 58.966 -3.156 RESID 651 (E): CB 27.448 27.448 29.114 -1.667 RESID 651 (E): H 8.036 8.036 8.399 -0.363 RESID 652 (A): N 121.206 121.206 122.545 -1.339 RESID 652 (A): HA 3.998 3.998 4.010 -0.012 RESID 652 (A): C 176.766 176.766 179.925 -3.159 RESID 652 (A): CA 51.734 51.734 55.414 -3.680 RESID 652 (A): CB 15.316 15.316 18.020 -2.704 RESID 652 (A): H 8.973 8.973 8.575 0.398 RESID 653 (Q): N 117.768 117.768 118.555 -0.787 RESID 653 (Q): HA 4.477 4.477 4.422 0.055 RESID 653 (Q): C 177.388 177.388 178.584 -1.196 RESID 653 (Q): CA 56.060 56.060 58.409 -2.349 RESID 653 (Q): CB 26.769 26.769 28.915 -2.146 RESID 653 (Q): H 8.059 8.059 8.343 -0.284 RESID 654 (Q): N 117.979 117.979 118.111 -0.132 RESID 654 (Q): HA 4.177 4.177 4.120 0.057 RESID 654 (Q): C 174.834 174.834 178.682 -3.848 RESID 654 (Q): CA 55.418 55.418 57.786 -2.368 RESID 654 (Q): CB 25.977 25.977 28.644 -2.667 RESID 654 (Q): H 7.495 7.495 7.996 -0.501 RESID 655 (V): N 110.080 110.080 117.152 -7.072 RESID 655 (V): HA 4.527 4.527 3.941 0.587 RESID 655 (V): C 173.369 173.369 176.283 -2.914 RESID 655 (V): CA 58.067 58.067 63.548 -5.481 RESID 655 (V): CB 28.184 28.184 32.451 -4.267 RESID 655 (V): H 7.197 7.197 7.999 -0.802 RESID 656 (G): N 107.089 107.089 107.094 -0.005 RESID 656 (G): C 171.639 171.639 174.203 -2.564 RESID 656 (G): CA 43.311 43.311 44.779 -1.468 RESID 656 (G): H 7.541 7.541 7.868 -0.327 RESID 657 (I): N 121.266 121.266 121.164 0.102 RESID 657 (I): HA 4.134 4.134 4.314 -0.180 RESID 657 (I): C 171.885 171.885 175.614 -3.729 RESID 657 (I): CA 58.230 58.230 60.662 -2.432 RESID 657 (I): CB 35.191 35.191 39.889 -4.698 RESID 657 (I): H 7.633 7.633 8.441 -0.808 RESID 658 (E): N 127.252 127.252 123.419 3.833 RESID 658 (E): HA 4.203 4.203 4.394 -0.192 RESID 658 (E): C 175.316 175.316 177.219 -1.903 RESID 658 (E): CA 54.360 54.360 55.946 -1.586 RESID 658 (E): CB 27.610 27.610 31.471 -3.861 RESID 658 (E): H 8.690 8.690 8.600 0.090 RESID 659 (K): N 124.533 124.533 126.066 -1.533 RESID 659 (K): HA 3.788 3.788 3.843 -0.055 RESID 659 (K): C 175.170 175.170 178.152 -2.982 RESID 659 (K): CA 58.171 58.171 59.678 -1.507 RESID 659 (K): CB 30.117 30.117 31.225 -1.108 RESID 659 (K): H 8.706 8.706 8.851 -0.145 RESID 660 (S): N 113.137 113.137 114.433 -1.296 RESID 660 (S): HA 4.273 4.273 4.375 -0.102 RESID 660 (S): C 173.939 173.939 176.674 -2.735 RESID 660 (S): CA 58.350 58.350 61.667 -3.317 RESID 660 (S): CB 59.504 59.504 62.649 -3.145 RESID 660 (S): H 8.777 8.777 8.493 0.284 RESID 661 (N): N 119.986 119.986 120.716 -0.730 RESID 661 (N): HA 4.706 4.706 4.495 0.211 RESID 661 (N): C 174.516 174.516 177.375 -2.859 RESID 661 (N): CA 52.048 52.048 56.324 -4.276 RESID 661 (N): CB 36.743 36.743 38.525 -1.782 RESID 661 (N): H 7.486 7.486 7.645 -0.159 RESID 662 (I): N 120.639 120.639 121.034 -0.395 RESID 662 (I): HA 3.446 3.446 3.692 -0.246 RESID 662 (I): C 174.252 174.252 177.488 -3.236 RESID 662 (I): CA 62.606 62.606 65.293 -2.687 RESID 662 (I): CB 34.423 34.423 38.038 -3.615 RESID 662 (I): H 7.999 7.999 8.110 -0.111 RESID 663 (E): N 117.706 117.706 120.464 -2.758 RESID 663 (E): HA 3.790 3.790 3.853 -0.063 RESID 663 (E): C 176.509 176.509 178.862 -2.353 RESID 663 (E): CA 57.708 57.708 60.402 -2.694 RESID 663 (E): CB 26.755 26.755 29.470 -2.715 RESID 663 (E): H 8.190 8.190 8.467 -0.277 RESID 664 (K): N 119.586 119.586 120.998 -1.412 RESID 664 (K): HA 4.053 4.053 4.072 -0.019 RESID 664 (K): C 175.941 175.941 178.722 -2.781 RESID 664 (K): CA 56.581 56.581 59.165 -2.584 RESID 664 (K): CB 29.823 29.823 31.804 -1.981 RESID 664 (K): H 7.590 7.590 8.302 -0.712 RESID 665 (L): N 119.756 119.756 121.121 -1.365 RESID 665 (L): HA 4.080 4.080 4.065 0.015 RESID 665 (L): C 176.700 176.700 178.621 -1.921 RESID 665 (L): CA 55.385 55.385 57.602 -2.217 RESID 665 (L): CB 39.192 39.192 40.870 -1.678 RESID 665 (L): H 8.075 8.075 8.380 -0.305 RESID 666 (L): N 118.788 118.788 118.991 -0.203 RESID 666 (L): HA 3.764 3.764 3.743 0.021 RESID 666 (L): C 176.484 176.484 179.123 -2.639 RESID 666 (L): CA 55.658 55.658 58.634 -2.976 RESID 666 (L): CB 38.611 38.611 40.595 -1.984 RESID 666 (L): H 8.550 8.550 8.736 -0.186 RESID 667 (T): N 115.244 115.244 115.736 -0.492 RESID 667 (T): HA 3.839 3.839 3.973 -0.134 RESID 667 (T): C 173.740 173.740 176.568 -2.828 RESID 667 (T): CA 64.378 64.378 67.328 -2.950 RESID 667 (T): CB 65.748 65.748 68.283 -2.535 RESID 667 (T): H 7.662 7.662 8.111 -0.449 RESID 668 (D): N 122.862 122.862 122.173 0.689 RESID 668 (D): HA 4.383 4.383 4.396 -0.013 RESID 668 (D): C 177.192 177.192 178.812 -1.620 RESID 668 (D): CA 55.131 55.131 57.248 -2.117 RESID 668 (D): CB 37.886 37.886 40.869 -2.983 RESID 668 (D): H 8.291 8.291 8.359 -0.068 RESID 669 (M): N 119.640 119.640 119.332 0.308 RESID 669 (M): HA 3.917 3.917 4.128 -0.211 RESID 669 (M): C 175.414 175.414 178.708 -3.294 RESID 669 (M): CA 57.234 57.234 59.663 -2.429 RESID 669 (M): CB 32.088 32.088 32.859 -0.771 RESID 669 (M): H 8.809 8.809 8.539 0.270 RESID 670 (R): N 122.614 122.614 116.431 6.183 RESID 670 (R): HA 4.517 4.517 4.638 -0.121 RESID 670 (R): C 177.928 177.928 178.426 -0.498 RESID 670 (R): CA 56.222 56.222 58.009 -1.787 RESID 670 (R): CB 27.304 27.304 29.919 -2.615 RESID 670 (R): H 8.450 8.450 8.438 0.012 RESID 671 (K): N 121.976 121.976 119.535 2.441 RESID 671 (K): HA 4.113 4.113 4.388 -0.275 RESID 671 (K): C 176.143 176.143 177.765 -1.622 RESID 671 (K): CA 57.086 57.086 57.972 -0.886 RESID 671 (K): CB 29.504 29.504 33.399 -3.895 RESID 671 (K): H 8.609 8.609 8.016 0.593 RESID 672 (S): N 111.655 111.655 113.446 -1.791 RESID 672 (S): HA 4.469 4.469 4.447 0.022 RESID 672 (S): C 171.692 171.692 175.996 -4.304 RESID 672 (S): CA 56.790 56.790 59.542 -2.752 RESID 672 (S): CB 61.343 61.343 65.257 -3.914 RESID 672 (S): H 7.884 7.884 8.362 -0.478 RESID 673 (G): N 108.029 108.029 110.205 -2.176 RESID 673 (G): C 171.492 171.492 175.130 -3.638 RESID 673 (G): CA 43.275 43.275 45.084 -1.809 RESID 673 (G): H 7.774 7.774 8.310 -0.536 RESID 674 (I): N 116.193 116.193 120.069 -3.876 RESID 674 (I): HA 4.101 4.101 3.974 0.127 RESID 674 (I): C 173.980 173.980 175.960 -1.980 RESID 674 (I): CA 60.242 60.242 63.445 -3.203 RESID 674 (I): CB 36.804 36.804 38.135 -1.331 RESID 674 (I): H 8.026 8.026 8.293 -0.267 RESID 675 (I): N 108.928 108.928 112.488 -3.560 RESID 675 (I): HA 5.358 5.358 5.026 0.332 RESID 675 (I): C 170.797 170.797 173.969 -3.172 RESID 675 (I): CA 56.024 56.024 58.917 -2.893 RESID 675 (I): CB 39.486 39.486 42.297 -2.811 RESID 675 (I): H 7.120 7.120 7.375 -0.255 RESID 676 (Y): N 118.062 118.062 116.691 1.371 RESID 676 (Y): HA 4.995 4.995 5.149 -0.154 RESID 676 (Y): C 170.020 170.020 174.763 -4.743 RESID 676 (Y): CA 52.893 52.893 56.455 -3.562 RESID 676 (Y): CB 38.516 38.516 40.693 -2.177 RESID 676 (Y): H 9.380 9.380 8.347 1.033 RESID 677 (E): N 123.578 123.578 123.993 -0.415 RESID 677 (E): HA 3.826 3.826 3.780 0.046 RESID 677 (E): C 172.146 172.146 178.449 -6.303 RESID 677 (E): CA 52.476 52.476 58.429 -5.953 RESID 677 (E): CB 26.612 26.612 29.870 -3.258 RESID 677 (E): H 8.951 8.951 8.860 0.091 RESID 678 (A): N 133.220 133.220 120.264 12.956 RESID 678 (A): HA 4.041 4.041 4.054 -0.013 RESID 678 (A): C 175.219 175.219 177.076 -1.857 RESID 678 (A): CA 51.601 51.601 54.089 -2.488 RESID 678 (A): CB 16.599 16.599 17.937 -1.338 RESID 678 (A): H 7.912 7.912 8.364 -0.452 RESID 679 (K): N 115.687 115.687 117.464 -1.777 RESID 679 (K): HA 4.435 4.435 4.673 -0.238 RESID 679 (K): CA 51.016 51.016 52.496 -1.480 RESID 679 (K): CB 30.995 30.995 34.464 -3.469 RESID 679 (K): H 8.215 8.215 7.800 0.415 RESID 680 (P): HA 4.019 4.019 4.421 -0.402 RESID 680 (P): C 174.504 174.504 176.713 -2.209 RESID 680 (P): CA 62.518 62.518 63.944 -1.426 RESID 680 (P): CB 28.315 28.315 31.757 -3.442 RESID 681 (E): N 118.851 118.851 117.788 1.063 RESID 681 (E): HA 3.438 3.438 4.005 -0.567 RESID 681 (E): C 172.890 172.890 175.197 -2.307 RESID 681 (E): CA 54.481 54.481 58.044 -3.562 RESID 681 (E): CB 24.789 24.789 28.113 -3.324 RESID 681 (E): H 10.003 10.003 8.768 1.235 RESID 682 (C): N 120.934 120.934 116.121 4.813 RESID 682 (C): HA 5.027 5.027 5.187 -0.160 RESID 682 (C): C 171.905 171.905 173.404 -1.499 RESID 682 (C): CA 54.244 54.244 58.308 -4.064 RESID 682 (C): CB 45.295 45.295 31.361 13.934 RESID 682 (C): H 7.860 7.860 7.694 0.166 RESID 683 (Y): N 126.183 126.183 119.064 7.119 RESID 683 (Y): HA 5.224 5.224 5.027 0.197 RESID 683 (Y): C 173.008 173.008 174.054 -1.046 RESID 683 (Y): CA 56.568 56.568 57.100 -0.532 RESID 683 (Y): CB 40.952 40.952 43.026 -2.074 RESID 683 (Y): H 9.297 9.297 8.988 0.309 RESID 684 (K): N 118.604 118.604 120.619 -2.015 RESID 684 (K): HA 4.437 4.437 4.708 -0.271 RESID 684 (K): C 171.628 171.628 174.732 -3.104 RESID 684 (K): CA 52.303 52.303 53.039 -0.736 RESID 684 (K): CB 34.677 34.677 36.653 -1.976 RESID 684 (K): H 8.630 8.630 8.825 -0.195 RESID 685 (K): N 122.869 122.869 125.831 -2.962 RESID 685 (K): HA 4.644 4.644 4.061 0.583 RESID 685 (K): C 173.337 173.337 176.276 -2.939 RESID 685 (K): CA 54.253 54.253 56.764 -2.510 RESID 685 (K): CB 30.927 30.927 32.057 -1.131 RESID 685 (K): H 8.969 8.969 8.559 0.410 N HA C CA CB H RESID 602 (H): ----- -0.024 -2.566 -2.215 -2.017 ----- RESID 603 (M): 1.928 0.053 -2.063 -2.922 -3.029 -0.147 RESID 604 (G): 0.292 ----- -1.248 -2.036 ----- 0.096 RESID 605 (E): 0.867 -0.096 -2.938 -2.212 -3.267 -0.097 RESID 606 (S): -3.853 0.173 -3.516 -4.647 -2.065 -0.286 RESID 607 (G): 1.164 ----- -3.635 -2.934 ----- -0.302 RESID 608 (K): 0.543 0.375 -2.539 -3.819 -0.978 -0.985 RESID 609 (I): 5.779 0.269 -3.749 -3.430 1.269 0.039 RESID 610 (D): 1.563 0.148 -2.200 -3.783 -3.646 0.222 RESID 611 (I): 3.795 -0.524 -3.826 -1.814 -2.220 0.279 RESID 612 (D): -0.694 0.156 -2.662 -4.590 -1.686 -0.830 RESID 613 (T): 1.037 -0.021 -1.718 -3.365 -2.386 -0.493 RESID 614 (I): 2.435 -0.072 -2.907 -2.834 -3.334 0.137 RESID 615 (M): -0.141 0.099 -4.250 -6.043 -3.479 -0.357 RESID 616 (T): 1.713 -0.037 -3.076 -3.535 -2.609 -0.492 RESID 617 (G): 5.616 ----- -2.218 -2.740 ----- 0.599 RESID 618 (K): -0.085 -0.197 ----- -1.984 -4.439 0.001 RESID 619 (P): ----- -0.092 -3.387 -2.186 -3.438 ----- RESID 620 (K): 1.422 0.078 -3.214 -3.350 -1.426 -0.056 RESID 621 (S): 0.342 -0.093 -3.079 -4.171 -1.907 0.183 RESID 622 (A): -1.027 0.305 -1.766 -3.571 -2.458 -0.536 RESID 623 (R): -0.807 -0.078 -2.768 -1.819 -1.911 0.065 RESID 624 (E): -2.554 -0.092 -0.996 -2.381 -2.480 -0.001 RESID 625 (K): 2.062 -0.378 -3.489 -1.265 -2.310 0.002 RESID 626 (M): -2.186 -0.242 -2.779 -2.013 -2.107 -0.341 RESID 627 (M): 0.163 -0.090 -1.190 -2.139 -2.649 -0.234 RESID 628 (K): 1.237 -0.048 -2.754 -3.467 -5.028 0.292 RESID 629 (I): -2.067 -0.059 -3.034 -3.344 -4.104 -0.258 RESID 630 (I): 4.348 -0.136 -3.835 -2.644 -2.948 -0.334 RESID 631 (E): -1.357 -0.030 -1.477 -2.148 -2.718 0.254 RESID 632 (I): 1.163 -0.060 -3.150 -1.220 -0.654 -0.453 RESID 633 (I): 1.018 -0.234 -3.750 -2.099 -2.084 0.528 RESID 634 (D): -1.866 0.037 -2.022 -3.080 -2.948 0.428 RESID 635 (S): -0.673 0.012 -1.245 -2.838 -2.940 -0.384 RESID 636 (L): 2.188 -0.219 -2.066 -2.080 -2.027 0.182 RESID 637 (A): -2.313 -0.134 -4.480 -4.558 -2.888 0.163 RESID 638 (V): 1.029 0.074 -0.975 -2.036 -2.460 -1.256 RESID 639 (S): 0.039 -0.300 -1.143 -2.019 -3.623 0.061 RESID 640 (S): 0.599 0.090 -1.973 -3.879 -3.655 -0.581 RESID 641 (E): -0.484 0.048 -1.321 -1.639 -0.027 -0.341 RESID 642 (C): -1.776 0.010 -5.719 -7.160 13.071 0.274 RESID 643 (A): -2.924 0.242 -3.316 -4.694 -0.614 0.892 RESID 644 (K): 10.479 -0.273 0.368 -1.084 -3.797 1.578 RESID 645 (V): -1.453 0.020 -2.286 -0.594 -2.747 -0.703 RESID 646 (K): -3.124 0.124 -2.626 -3.095 -2.425 0.283 RESID 647 (D): -0.317 0.131 -3.293 -3.138 -2.376 -1.060 RESID 648 (I): 0.981 -0.279 -2.732 -2.133 -1.879 0.084 RESID 649 (L): -3.117 0.131 -2.302 -2.832 -2.042 0.080 RESID 650 (K): -0.538 0.200 -2.140 -2.607 -2.059 -0.538 RESID 651 (E): -0.804 0.065 -2.146 -3.156 -1.667 -0.363 RESID 652 (A): -1.339 -0.012 -3.159 -3.680 -2.704 0.398 RESID 653 (Q): -0.787 0.055 -1.196 -2.349 -2.146 -0.284 RESID 654 (Q): -0.132 0.057 -3.848 -2.368 -2.667 -0.501 RESID 655 (V): -7.072 0.587 -2.914 -5.481 -4.267 -0.802 RESID 656 (G): -0.005 ----- -2.564 -1.468 ----- -0.327 RESID 657 (I): 0.102 -0.180 -3.729 -2.432 -4.698 -0.808 RESID 658 (E): 3.833 -0.192 -1.903 -1.586 -3.861 0.090 RESID 659 (K): -1.533 -0.055 -2.982 -1.507 -1.108 -0.145 RESID 660 (S): -1.296 -0.102 -2.735 -3.317 -3.145 0.284 RESID 661 (N): -0.730 0.211 -2.859 -4.276 -1.782 -0.159 RESID 662 (I): -0.395 -0.246 -3.236 -2.687 -3.615 -0.111 RESID 663 (E): -2.758 -0.063 -2.353 -2.694 -2.715 -0.277 RESID 664 (K): -1.412 -0.019 -2.781 -2.584 -1.981 -0.712 RESID 665 (L): -1.365 0.015 -1.921 -2.217 -1.678 -0.305 RESID 666 (L): -0.203 0.021 -2.639 -2.976 -1.984 -0.186 RESID 667 (T): -0.492 -0.134 -2.828 -2.950 -2.535 -0.449 RESID 668 (D): 0.689 -0.013 -1.620 -2.117 -2.983 -0.068 RESID 669 (M): 0.308 -0.211 -3.294 -2.429 -0.771 0.270 RESID 670 (R): 6.183 -0.121 -0.498 -1.787 -2.615 0.012 RESID 671 (K): 2.441 -0.275 -1.622 -0.886 -3.895 0.593 RESID 672 (S): -1.791 0.022 -4.304 -2.752 -3.914 -0.478 RESID 673 (G): -2.176 ----- -3.638 -1.809 ----- -0.536 RESID 674 (I): -3.876 0.127 -1.980 -3.203 -1.331 -0.267 RESID 675 (I): -3.560 0.332 -3.172 -2.893 -2.811 -0.255 RESID 676 (Y): 1.371 -0.154 -4.743 -3.562 -2.177 1.033 RESID 677 (E): -0.415 0.046 -6.303 -5.953 -3.258 0.091 RESID 678 (A): 12.956 -0.013 -1.857 -2.488 -1.338 -0.452 RESID 679 (K): -1.777 -0.238 ----- -1.480 -3.469 0.415 RESID 680 (P): ----- -0.402 -2.209 -1.426 -3.442 ----- RESID 681 (E): 1.063 -0.567 -2.307 -3.562 -3.324 1.235 RESID 682 (C): 4.813 -0.160 -1.499 -4.064 13.934 0.166 RESID 683 (Y): 7.119 0.197 -1.046 -0.532 -2.074 0.309 RESID 684 (K): -2.015 -0.271 -3.104 -0.736 -1.976 -0.195 RESID 685 (K): -2.962 0.583 -2.939 -2.510 -1.131 0.410 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 81 Average Difference: -0.277 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 90 Average Difference: 0.017 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 2.862 ppm Count: 82 Average Difference: 2.646 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 3.026 ppm Count: 85 Average Difference: 2.775 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 3.441 ppm Count: 80 Average Difference: 2.116 +/- 2.730 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 81 Average Difference: 0.083 +/- 0.487 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.244 0.231 RESID 601 (S): CA 55.508 55.508 58.870 -3.362 RESID 601 (S): CB 61.220 61.220 63.124 -1.904 RESID 602 (H): HA 4.616 4.616 4.639 -0.023 RESID 602 (H): C 172.320 172.320 174.800 -2.480 RESID 602 (H): CA 53.854 53.854 55.697 -1.843 RESID 602 (H): CB 28.083 28.083 27.782 0.301 RESID 603 (M): N 121.862 121.862 119.254 2.608 RESID 603 (M): HA 4.425 4.425 4.322 0.103 RESID 603 (M): C 173.948 173.948 177.044 -3.096 RESID 603 (M): CA 53.108 53.108 55.642 -2.534 RESID 603 (M): CB 30.049 30.049 32.587 -2.538 RESID 603 (M): H 8.394 8.394 8.325 0.069 RESID 604 (G): N 110.382 110.382 107.698 2.684 RESID 604 (G): C 171.590 171.590 172.564 -0.974 RESID 604 (G): CA 42.617 42.617 44.474 -1.857 RESID 604 (G): H 8.411 8.411 7.860 0.551 RESID 605 (E): N 120.709 120.709 118.385 2.324 RESID 605 (E): HA 4.307 4.307 4.933 -0.626 RESID 605 (E): C 174.220 174.220 175.051 -0.831 RESID 605 (E): CA 53.966 53.966 55.572 -1.606 RESID 605 (E): CB 27.611 27.611 30.853 -3.242 RESID 605 (E): H 8.282 8.282 8.207 0.075 RESID 606 (S): N 116.679 116.679 115.865 0.814 RESID 606 (S): HA 4.405 4.405 4.699 -0.294 RESID 606 (S): C 172.455 172.455 174.394 -1.939 RESID 606 (S): CA 56.028 56.028 58.554 -2.526 RESID 606 (S): CB 61.039 61.039 64.279 -3.240 RESID 606 (S): H 8.420 8.420 8.265 0.155 RESID 607 (G): N 110.716 110.716 109.600 1.116 RESID 607 (G): C 171.173 171.173 173.886 -2.713 RESID 607 (G): CA 42.641 42.641 44.602 -1.962 RESID 607 (G): H 8.386 8.386 8.133 0.253 RESID 608 (K): N 120.785 120.785 120.130 0.655 RESID 608 (K): HA 4.339 4.339 4.565 -0.226 RESID 608 (K): C 173.673 173.673 175.373 -1.700 RESID 608 (K): CA 53.365 53.365 56.416 -3.051 RESID 608 (K): CB 30.531 30.531 33.421 -2.890 RESID 608 (K): H 8.008 8.008 8.336 -0.328 RESID 609 (I): N 122.404 122.404 121.839 0.565 RESID 609 (I): HA 4.149 4.149 4.318 -0.169 RESID 609 (I): C 172.675 172.675 175.395 -2.720 RESID 609 (I): CA 58.003 58.003 59.409 -1.406 RESID 609 (I): CB 36.204 36.204 38.121 -1.917 RESID 609 (I): H 8.186 8.186 7.891 0.295 RESID 610 (D): N 125.357 125.357 127.622 -2.265 RESID 610 (D): HA 4.703 4.703 4.635 0.068 RESID 610 (D): C 173.668 173.668 175.727 -2.059 RESID 610 (D): CA 50.702 50.702 53.497 -2.795 RESID 610 (D): CB 38.690 38.690 41.734 -3.044 RESID 610 (D): H 8.369 8.369 8.454 -0.085 RESID 611 (I): N 122.494 122.494 117.604 4.890 RESID 611 (I): HA 3.909 3.909 4.210 -0.301 RESID 611 (I): C 173.618 173.618 177.162 -3.544 RESID 611 (I): CA 60.040 60.040 62.114 -2.075 RESID 611 (I): CB 35.798 35.798 39.515 -3.717 RESID 611 (I): H 8.284 8.284 8.003 0.281 RESID 612 (D): N 121.440 121.440 121.166 0.274 RESID 612 (D): HA 4.434 4.434 4.445 -0.011 RESID 612 (D): C 175.129 175.129 178.322 -3.193 RESID 612 (D): CA 53.766 53.766 57.624 -3.858 RESID 612 (D): CB 38.138 38.138 41.106 -2.968 RESID 612 (D): H 8.279 8.279 8.667 -0.388 RESID 613 (T): N 114.422 114.422 114.933 -0.511 RESID 613 (T): HA 4.106 4.106 4.028 0.078 RESID 613 (T): C 173.338 173.338 175.895 -2.557 RESID 613 (T): CA 61.545 61.545 65.873 -4.328 RESID 613 (T): CB 66.267 66.267 68.835 -2.568 RESID 613 (T): H 7.866 7.866 9.030 -1.164 RESID 614 (I): N 121.654 121.654 119.157 2.497 RESID 614 (I): HA 4.029 4.029 3.956 0.073 RESID 614 (I): C 174.471 174.471 177.932 -3.461 RESID 614 (I): CA 60.173 60.173 63.724 -3.551 RESID 614 (I): CB 35.815 35.815 38.539 -2.724 RESID 614 (I): H 7.819 7.819 7.343 0.476 RESID 615 (M): N 119.713 119.713 118.977 0.736 RESID 615 (M): HA 4.478 4.478 4.357 0.121 RESID 615 (M): C 174.075 174.075 178.834 -4.759 RESID 615 (M): CA 52.764 52.764 58.720 -5.956 RESID 615 (M): CB 29.337 29.337 32.624 -3.288 RESID 615 (M): H 8.188 8.188 8.156 0.032 RESID 616 (T): N 114.770 114.770 112.899 1.871 RESID 616 (T): HA 4.099 4.099 4.179 -0.080 RESID 616 (T): C 172.535 172.535 175.568 -3.033 RESID 616 (T): CA 61.112 61.112 63.986 -2.874 RESID 616 (T): CB 66.617 66.617 68.932 -2.315 RESID 616 (T): H 7.722 7.722 8.458 -0.736 RESID 617 (G): N 111.384 111.384 107.131 4.253 RESID 617 (G): C 171.437 171.437 173.474 -2.037 RESID 617 (G): CA 42.442 42.442 45.169 -2.727 RESID 617 (G): H 8.431 8.431 7.855 0.576 RESID 618 (K): N 120.996 120.996 120.425 0.571 RESID 618 (K): HA 4.667 4.667 4.818 -0.151 RESID 618 (K): CA 50.828 50.828 53.006 -2.178 RESID 618 (K): CB 29.477 29.477 34.614 -5.137 RESID 618 (K): H 7.821 7.821 7.934 -0.113 RESID 619 (P): HA 4.469 4.469 4.526 -0.057 RESID 619 (P): C 174.453 174.453 178.054 -3.601 RESID 619 (P): CA 60.192 60.192 62.529 -2.337 RESID 619 (P): CB 29.580 29.580 32.907 -3.327 RESID 620 (K): N 123.464 123.464 122.308 1.156 RESID 620 (K): HA 4.046 4.046 3.918 0.128 RESID 620 (K): C 174.895 174.895 178.796 -3.901 RESID 620 (K): CA 56.289 56.289 60.124 -3.835 RESID 620 (K): CB 30.454 30.454 31.925 -1.471 RESID 620 (K): H 8.728 8.728 8.742 -0.014 RESID 621 (S): N 113.921 113.921 114.980 -1.059 RESID 621 (S): HA 4.336 4.336 4.350 -0.014 RESID 621 (S): C 173.149 173.149 176.322 -3.173 RESID 621 (S): CA 56.691 56.691 60.662 -3.971 RESID 621 (S): CB 60.689 60.689 62.622 -1.933 RESID 621 (S): H 8.531 8.531 8.148 0.383 RESID 622 (A): N 124.177 124.177 125.082 -0.905 RESID 622 (A): HA 4.168 4.168 3.995 0.173 RESID 622 (A): C 176.804 176.804 178.729 -1.925 RESID 622 (A): CA 52.368 52.368 55.538 -3.170 RESID 622 (A): CB 15.854 15.854 17.952 -2.098 RESID 622 (A): H 7.835 7.835 8.319 -0.484 RESID 623 (R): N 118.263 118.263 119.796 -1.533 RESID 623 (R): HA 3.950 3.950 4.007 -0.057 RESID 623 (R): C 175.683 175.683 178.239 -2.556 RESID 623 (R): CA 57.163 57.163 59.169 -2.006 RESID 623 (R): CB 27.451 27.451 29.259 -1.808 RESID 623 (R): H 8.148 8.148 7.835 0.313 RESID 624 (E): N 117.953 117.953 120.268 -2.315 RESID 624 (E): HA 3.968 3.968 4.056 -0.088 RESID 624 (E): C 177.204 177.204 178.228 -1.024 RESID 624 (E): CA 56.857 56.857 59.309 -2.452 RESID 624 (E): CB 26.967 26.967 29.497 -2.530 RESID 624 (E): H 8.143 8.143 8.310 -0.167 RESID 625 (K): N 119.222 119.222 116.245 2.977 RESID 625 (K): HA 3.857 3.857 4.385 -0.528 RESID 625 (K): C 175.480 175.480 178.878 -3.398 RESID 625 (K): CA 57.487 57.487 58.109 -0.622 RESID 625 (K): CB 30.663 30.663 33.158 -2.495 RESID 625 (K): H 7.772 7.772 7.766 0.006 RESID 626 (M): N 117.883 117.883 119.453 -1.570 RESID 626 (M): HA 3.807 3.807 4.223 -0.416 RESID 626 (M): C 175.278 175.278 178.511 -3.233 RESID 626 (M): CA 57.782 57.782 58.191 -0.409 RESID 626 (M): CB 30.657 30.657 32.140 -1.483 RESID 626 (M): H 8.367 8.367 8.698 -0.331 RESID 627 (M): N 116.185 116.185 117.650 -1.465 RESID 627 (M): HA 4.152 4.152 4.254 -0.102 RESID 627 (M): C 176.393 176.393 176.950 -0.557 RESID 627 (M): CA 55.359 55.359 59.183 -3.824 RESID 627 (M): CB 28.803 28.803 31.904 -3.101 RESID 627 (M): H 8.197 8.197 8.580 -0.383 RESID 628 (K): N 119.859 119.859 120.243 -0.384 RESID 628 (K): HA 4.200 4.200 4.113 0.087 RESID 628 (K): C 175.885 175.885 178.636 -2.751 RESID 628 (K): CA 55.077 55.077 58.706 -3.630 RESID 628 (K): CB 28.531 28.531 31.821 -3.290 RESID 628 (K): H 7.700 7.700 7.405 0.295 RESID 629 (I): N 119.001 119.001 121.763 -2.762 RESID 629 (I): HA 3.548 3.548 3.619 -0.071 RESID 629 (I): C 174.891 174.891 178.022 -3.131 RESID 629 (I): CA 62.265 62.265 65.679 -3.414 RESID 629 (I): CB 33.849 33.849 37.960 -4.111 RESID 629 (I): H 7.970 7.970 7.994 -0.024 RESID 630 (I): N 120.737 120.737 116.829 3.908 RESID 630 (I): HA 3.467 3.467 3.630 -0.163 RESID 630 (I): C 173.875 173.875 177.821 -3.946 RESID 630 (I): CA 62.754 62.754 65.255 -2.501 RESID 630 (I): CB 34.277 34.277 36.976 -2.699 RESID 630 (I): H 8.213 8.213 8.487 -0.274 RESID 631 (E): N 119.546 119.546 120.558 -1.012 RESID 631 (E): HA 4.065 4.065 4.088 -0.023 RESID 631 (E): C 177.300 177.300 179.337 -2.037 RESID 631 (E): CA 56.980 56.980 59.061 -2.081 RESID 631 (E): CB 26.993 26.993 29.226 -2.233 RESID 631 (E): H 7.742 7.742 7.437 0.305 RESID 632 (I): N 121.547 121.547 121.301 0.246 RESID 632 (I): HA 3.683 3.683 3.667 0.016 RESID 632 (I): C 175.454 175.454 178.129 -2.675 RESID 632 (I): CA 62.656 62.656 65.751 -3.095 RESID 632 (I): CB 35.830 35.830 37.843 -2.013 RESID 632 (I): H 8.013 8.013 8.206 -0.193 RESID 633 (I): N 121.605 121.605 120.090 1.515 RESID 633 (I): HA 3.335 3.335 3.534 -0.199 RESID 633 (I): C 174.558 174.558 177.855 -3.297 RESID 633 (I): CA 63.919 63.919 65.634 -1.715 RESID 633 (I): CB 35.284 35.284 37.097 -1.813 RESID 633 (I): H 8.594 8.594 8.312 0.282 RESID 634 (D): N 118.706 118.706 119.929 -1.223 RESID 634 (D): HA 4.435 4.435 4.318 0.117 RESID 634 (D): C 176.574 176.574 178.889 -2.315 RESID 634 (D): CA 54.571 54.571 57.503 -2.932 RESID 634 (D): CB 37.914 37.914 40.827 -2.913 RESID 634 (D): H 8.724 8.724 8.348 0.376 RESID 635 (S): N 114.064 114.064 115.735 -1.671 RESID 635 (S): HA 4.232 4.232 4.207 0.025 RESID 635 (S): C 174.487 174.487 177.050 -2.563 RESID 635 (S): CA 58.540 58.540 61.554 -3.014 RESID 635 (S): CB 60.319 60.319 63.090 -2.771 RESID 635 (S): H 7.992 7.992 8.189 -0.197 RESID 636 (L): N 122.493 122.493 122.018 0.475 RESID 636 (L): HA 4.254 4.254 4.341 -0.087 RESID 636 (L): C 176.194 176.194 179.176 -2.982 RESID 636 (L): CA 54.095 54.095 57.461 -3.366 RESID 636 (L): CB 39.706 39.706 41.880 -2.174 RESID 636 (L): H 8.169 8.169 8.360 -0.191 RESID 637 (A): N 121.891 121.891 118.974 2.917 RESID 637 (A): HA 4.089 4.089 4.174 -0.085 RESID 637 (A): C 175.131 175.131 178.075 -2.944 RESID 637 (A): CA 50.336 50.336 54.060 -3.724 RESID 637 (A): CB 15.488 15.488 18.287 -2.799 RESID 637 (A): H 8.482 8.482 8.311 0.171 RESID 638 (V): N 117.140 117.140 118.053 -0.913 RESID 638 (V): HA 3.935 3.935 4.069 -0.134 RESID 638 (V): C 174.712 174.712 177.447 -2.735 RESID 638 (V): CA 62.001 62.001 64.492 -2.491 RESID 638 (V): CB 29.351 29.351 32.383 -3.033 RESID 638 (V): H 7.291 7.291 7.803 -0.512 RESID 639 (S): N 114.143 114.143 115.233 -1.090 RESID 639 (S): HA 4.481 4.481 4.413 0.068 RESID 639 (S): C 172.122 172.122 174.717 -2.595 RESID 639 (S): CA 56.002 56.002 60.127 -4.125 RESID 639 (S): CB 60.921 60.921 63.647 -2.726 RESID 639 (S): H 7.918 7.918 8.490 -0.572 RESID 640 (S): N 115.370 115.370 114.544 0.826 RESID 640 (S): HA 4.711 4.711 4.602 0.109 RESID 640 (S): C 171.185 171.185 173.803 -2.618 RESID 640 (S): CA 55.009 55.009 56.831 -1.822 RESID 640 (S): CB 61.974 61.974 64.068 -2.094 RESID 640 (S): H 7.765 7.765 7.552 0.213 RESID 641 (E): N 119.994 119.994 119.215 0.779 RESID 641 (E): HA 4.044 4.044 4.154 -0.110 RESID 641 (E): C 173.167 173.167 175.916 -2.749 RESID 641 (E): CA 56.651 56.651 59.091 -2.440 RESID 641 (E): CB 27.484 27.484 30.060 -2.576 RESID 641 (E): H 8.363 8.363 8.639 -0.276 RESID 642 (C): N 110.257 110.257 112.692 -2.435 RESID 642 (C): HA 4.459 4.459 5.053 -0.594 RESID 642 (C): C 168.058 168.058 173.297 -5.239 RESID 642 (C): CA 50.946 50.946 55.806 -4.860 RESID 642 (C): CB 41.361 41.361 31.595 9.766 RESID 642 (C): H 7.881 7.881 7.527 0.354 RESID 643 (A): N 123.922 123.922 124.557 -0.635 RESID 643 (A): HA 4.638 4.638 4.391 0.247 RESID 643 (A): C 172.517 172.517 176.757 -4.240 RESID 643 (A): CA 47.620 47.620 51.378 -3.758 RESID 643 (A): CB 19.444 19.444 18.591 0.853 RESID 643 (A): H 9.787 9.787 9.019 0.768 RESID 644 (K): N 128.479 128.479 126.888 1.591 RESID 644 (K): HA 4.511 4.511 4.267 0.244 RESID 644 (K): C 176.945 176.945 177.591 -0.646 RESID 644 (K): CA 54.338 54.338 56.432 -2.094 RESID 644 (K): CB 29.942 29.942 31.704 -1.762 RESID 644 (K): H 9.809 9.809 8.477 1.332 RESID 645 (V): N 124.257 124.257 126.308 -2.051 RESID 645 (V): HA 3.648 3.648 3.777 -0.129 RESID 645 (V): C 173.996 173.996 176.698 -2.702 RESID 645 (V): CA 64.862 64.862 64.746 0.116 RESID 645 (V): CB 29.201 29.201 31.846 -2.645 RESID 645 (V): H 8.458 8.458 9.076 -0.618 RESID 646 (K): N 117.598 117.598 120.490 -2.892 RESID 646 (K): HA 4.007 4.007 3.911 0.096 RESID 646 (K): C 176.047 176.047 178.348 -2.301 RESID 646 (K): CA 57.245 57.245 60.360 -3.115 RESID 646 (K): CB 29.398 29.398 31.957 -2.559 RESID 646 (K): H 8.706 8.706 8.528 0.178 RESID 647 (D): N 119.229 119.229 119.286 -0.057 RESID 647 (D): HA 4.618 4.618 4.500 0.118 RESID 647 (D): C 175.211 175.211 178.768 -3.557 RESID 647 (D): CA 54.323 54.323 57.608 -3.285 RESID 647 (D): CB 38.738 38.738 40.514 -1.776 RESID 647 (D): H 7.012 7.012 7.935 -0.923 RESID 648 (I): N 121.939 121.939 120.743 1.196 RESID 648 (I): HA 3.381 3.381 3.576 -0.195 RESID 648 (I): C 175.243 175.243 177.888 -2.645 RESID 648 (I): CA 63.041 63.041 65.556 -2.515 RESID 648 (I): CB 35.962 35.962 37.771 -1.809 RESID 648 (I): H 8.152 8.152 7.369 0.783 RESID 649 (L): N 117.310 117.310 120.284 -2.974 RESID 649 (L): HA 3.873 3.873 3.790 0.083 RESID 649 (L): C 176.439 176.439 178.899 -2.460 RESID 649 (L): CA 55.885 55.885 58.503 -2.618 RESID 649 (L): CB 39.306 39.306 41.389 -2.083 RESID 649 (L): H 8.638 8.638 8.590 0.048 RESID 650 (K): N 118.810 118.810 119.878 -1.068 RESID 650 (K): HA 4.046 4.046 3.865 0.181 RESID 650 (K): C 176.801 176.801 178.737 -1.936 RESID 650 (K): CA 57.051 57.051 59.821 -2.770 RESID 650 (K): CB 30.064 30.064 32.289 -2.225 RESID 650 (K): H 7.296 7.296 8.197 -0.901 RESID 651 (E): N 117.713 117.713 118.115 -0.402 RESID 651 (E): HA 4.108 4.108 4.114 -0.006 RESID 651 (E): C 176.903 176.903 179.204 -2.301 RESID 651 (E): CA 55.810 55.810 58.420 -2.610 RESID 651 (E): CB 27.448 27.448 28.949 -1.501 RESID 651 (E): H 8.036 8.036 8.296 -0.260 RESID 652 (A): N 121.206 121.206 123.280 -2.074 RESID 652 (A): HA 3.998 3.998 4.116 -0.118 RESID 652 (A): C 176.766 176.766 179.866 -3.100 RESID 652 (A): CA 51.734 51.734 55.258 -3.524 RESID 652 (A): CB 15.316 15.316 18.180 -2.864 RESID 652 (A): H 8.973 8.973 8.438 0.535 RESID 653 (Q): N 117.768 117.768 118.340 -0.572 RESID 653 (Q): HA 4.477 4.477 4.345 0.132 RESID 653 (Q): C 177.388 177.388 179.044 -1.656 RESID 653 (Q): CA 56.060 56.060 58.587 -2.527 RESID 653 (Q): CB 26.769 26.769 28.566 -1.797 RESID 653 (Q): H 8.059 8.059 8.274 -0.215 RESID 654 (Q): N 117.979 117.979 118.737 -0.758 RESID 654 (Q): HA 4.177 4.177 4.081 0.096 RESID 654 (Q): C 174.834 174.834 178.276 -3.442 RESID 654 (Q): CA 55.418 55.418 58.536 -3.119 RESID 654 (Q): CB 25.977 25.977 28.732 -2.755 RESID 654 (Q): H 7.495 7.495 8.378 -0.883 RESID 655 (V): N 110.080 110.080 117.214 -7.134 RESID 655 (V): HA 4.527 4.527 3.809 0.718 RESID 655 (V): C 173.369 173.369 176.945 -3.576 RESID 655 (V): CA 58.067 58.067 64.595 -6.528 RESID 655 (V): CB 28.184 28.184 32.457 -4.273 RESID 655 (V): H 7.197 7.197 7.829 -0.632 RESID 656 (G): N 107.089 107.089 106.271 0.818 RESID 656 (G): C 171.639 171.639 174.549 -2.910 RESID 656 (G): CA 43.311 43.311 44.572 -1.261 RESID 656 (G): H 7.541 7.541 7.893 -0.352 RESID 657 (I): N 121.266 121.266 121.803 -0.537 RESID 657 (I): HA 4.134 4.134 4.069 0.065 RESID 657 (I): C 171.885 171.885 175.711 -3.826 RESID 657 (I): CA 58.230 58.230 61.800 -3.570 RESID 657 (I): CB 35.191 35.191 38.989 -3.798 RESID 657 (I): H 7.633 7.633 8.262 -0.629 RESID 658 (E): N 127.252 127.252 125.288 1.964 RESID 658 (E): HA 4.203 4.203 4.512 -0.309 RESID 658 (E): C 175.316 175.316 177.937 -2.621 RESID 658 (E): CA 54.360 54.360 56.079 -1.719 RESID 658 (E): CB 27.610 27.610 31.338 -3.728 RESID 658 (E): H 8.690 8.690 8.286 0.404 RESID 659 (K): N 124.533 124.533 125.300 -0.767 RESID 659 (K): HA 3.788 3.788 3.857 -0.069 RESID 659 (K): C 175.170 175.170 178.389 -3.219 RESID 659 (K): CA 58.171 58.171 60.381 -2.210 RESID 659 (K): CB 30.117 30.117 32.357 -2.240 RESID 659 (K): H 8.706 8.706 9.168 -0.462 RESID 660 (S): N 113.137 113.137 113.240 -0.103 RESID 660 (S): HA 4.273 4.273 4.509 -0.236 RESID 660 (S): C 173.939 173.939 176.511 -2.572 RESID 660 (S): CA 58.350 58.350 60.526 -2.176 RESID 660 (S): CB 59.504 59.504 63.153 -3.649 RESID 660 (S): H 8.777 8.777 8.744 0.033 RESID 661 (N): N 119.986 119.986 120.941 -0.955 RESID 661 (N): HA 4.706 4.706 4.424 0.282 RESID 661 (N): C 174.516 174.516 177.558 -3.042 RESID 661 (N): CA 52.048 52.048 56.814 -4.766 RESID 661 (N): CB 36.743 36.743 38.567 -1.824 RESID 661 (N): H 7.486 7.486 8.533 -1.047 RESID 662 (I): N 120.639 120.639 120.517 0.122 RESID 662 (I): HA 3.446 3.446 3.689 -0.243 RESID 662 (I): C 174.252 174.252 177.528 -3.276 RESID 662 (I): CA 62.606 62.606 65.224 -2.618 RESID 662 (I): CB 34.423 34.423 37.906 -3.483 RESID 662 (I): H 7.999 7.999 8.087 -0.088 RESID 663 (E): N 117.706 117.706 120.606 -2.900 RESID 663 (E): HA 3.790 3.790 3.872 -0.082 RESID 663 (E): C 176.509 176.509 179.038 -2.529 RESID 663 (E): CA 57.708 57.708 60.168 -2.460 RESID 663 (E): CB 26.755 26.755 29.314 -2.559 RESID 663 (E): H 8.190 8.190 8.184 0.006 RESID 664 (K): N 119.586 119.586 119.563 0.023 RESID 664 (K): HA 4.053 4.053 4.135 -0.082 RESID 664 (K): C 175.941 175.941 178.937 -2.996 RESID 664 (K): CA 56.581 56.581 59.255 -2.674 RESID 664 (K): CB 29.823 29.823 32.303 -2.479 RESID 664 (K): H 7.590 7.590 8.265 -0.675 RESID 665 (L): N 119.756 119.756 121.748 -1.992 RESID 665 (L): HA 4.080 4.080 3.997 0.083 RESID 665 (L): C 176.700 176.700 179.265 -2.565 RESID 665 (L): CA 55.385 55.385 58.010 -2.625 RESID 665 (L): CB 39.192 39.192 41.869 -2.677 RESID 665 (L): H 8.075 8.075 8.213 -0.138 RESID 666 (L): N 118.788 118.788 119.103 -0.315 RESID 666 (L): HA 3.764 3.764 3.602 0.162 RESID 666 (L): C 176.484 176.484 178.910 -2.426 RESID 666 (L): CA 55.658 55.658 58.337 -2.679 RESID 666 (L): CB 38.611 38.611 41.134 -2.523 RESID 666 (L): H 8.550 8.550 8.576 -0.026 RESID 667 (T): N 115.244 115.244 116.115 -0.871 RESID 667 (T): HA 3.839 3.839 3.857 -0.018 RESID 667 (T): C 173.740 173.740 175.947 -2.207 RESID 667 (T): CA 64.378 64.378 67.910 -3.533 RESID 667 (T): CB 65.748 65.748 68.402 -2.654 RESID 667 (T): H 7.662 7.662 8.169 -0.507 RESID 668 (D): N 122.862 122.862 121.824 1.038 RESID 668 (D): HA 4.383 4.383 4.354 0.029 RESID 668 (D): C 177.192 177.192 178.662 -1.470 RESID 668 (D): CA 55.131 55.131 57.316 -2.185 RESID 668 (D): CB 37.886 37.886 40.961 -3.075 RESID 668 (D): H 8.291 8.291 8.185 0.106 RESID 669 (M): N 119.640 119.640 118.931 0.709 RESID 669 (M): HA 3.917 3.917 4.061 -0.144 RESID 669 (M): C 175.414 175.414 178.538 -3.124 RESID 669 (M): CA 57.234 57.234 59.337 -2.103 RESID 669 (M): CB 32.088 32.088 32.506 -0.418 RESID 669 (M): H 8.809 8.809 8.350 0.459 RESID 670 (R): N 122.614 122.614 118.371 4.243 RESID 670 (R): HA 4.517 4.517 4.639 -0.122 RESID 670 (R): C 177.928 177.928 178.926 -0.998 RESID 670 (R): CA 56.222 56.222 58.387 -2.165 RESID 670 (R): CB 27.304 27.304 30.231 -2.927 RESID 670 (R): H 8.450 8.450 8.429 0.021 RESID 671 (K): N 121.976 121.976 119.133 2.843 RESID 671 (K): HA 4.113 4.113 4.220 -0.107 RESID 671 (K): C 176.143 176.143 178.428 -2.285 RESID 671 (K): CA 57.086 57.086 58.508 -1.422 RESID 671 (K): CB 29.504 29.504 32.100 -2.596 RESID 671 (K): H 8.609 8.609 8.430 0.179 RESID 672 (S): N 111.655 111.655 113.530 -1.875 RESID 672 (S): HA 4.469 4.469 4.555 -0.086 RESID 672 (S): C 171.692 171.692 175.326 -3.634 RESID 672 (S): CA 56.790 56.790 58.543 -1.753 RESID 672 (S): CB 61.343 61.343 64.299 -2.956 RESID 672 (S): H 7.884 7.884 7.930 -0.046 RESID 673 (G): N 108.029 108.029 108.709 -0.680 RESID 673 (G): C 171.492 171.492 175.276 -3.784 RESID 673 (G): CA 43.275 43.275 45.391 -2.116 RESID 673 (G): H 7.774 7.774 8.185 -0.411 RESID 674 (I): N 116.193 116.193 120.239 -4.046 RESID 674 (I): HA 4.101 4.101 4.013 0.088 RESID 674 (I): C 173.980 173.980 176.080 -2.100 RESID 674 (I): CA 60.242 60.242 63.739 -3.497 RESID 674 (I): CB 36.804 36.804 38.661 -1.857 RESID 674 (I): H 8.026 8.026 8.438 -0.412 RESID 675 (I): N 108.928 108.928 113.425 -4.497 RESID 675 (I): HA 5.358 5.358 4.802 0.556 RESID 675 (I): C 170.797 170.797 173.917 -3.120 RESID 675 (I): CA 56.024 56.024 58.789 -2.765 RESID 675 (I): CB 39.486 39.486 41.961 -2.475 RESID 675 (I): H 7.120 7.120 7.394 -0.274 RESID 676 (Y): N 118.062 118.062 115.536 2.526 RESID 676 (Y): HA 4.995 4.995 5.096 -0.101 RESID 676 (Y): C 170.020 170.020 173.841 -3.821 RESID 676 (Y): CA 52.893 52.893 55.492 -2.599 RESID 676 (Y): CB 38.516 38.516 40.709 -2.193 RESID 676 (Y): H 9.380 9.380 8.817 0.563 RESID 677 (E): N 123.578 123.578 123.311 0.267 RESID 677 (E): HA 3.826 3.826 3.816 0.010 RESID 677 (E): C 172.146 172.146 175.907 -3.761 RESID 677 (E): CA 52.476 52.476 57.345 -4.869 RESID 677 (E): CB 26.612 26.612 29.344 -2.732 RESID 677 (E): H 8.951 8.951 9.073 -0.122 RESID 678 (A): N 133.220 133.220 130.206 3.014 RESID 678 (A): HA 4.041 4.041 4.641 -0.600 RESID 678 (A): C 175.219 175.219 176.895 -1.676 RESID 678 (A): CA 51.601 51.601 53.425 -1.824 RESID 678 (A): CB 16.599 16.599 20.636 -4.037 RESID 678 (A): H 7.912 7.912 8.906 -0.994 RESID 679 (K): N 115.687 115.687 117.201 -1.514 RESID 679 (K): HA 4.435 4.435 4.761 -0.326 RESID 679 (K): CA 51.016 51.016 52.724 -1.708 RESID 679 (K): CB 30.995 30.995 34.029 -3.034 RESID 679 (K): H 8.215 8.215 7.766 0.449 RESID 680 (P): HA 4.019 4.019 4.243 -0.224 RESID 680 (P): C 174.504 174.504 177.313 -2.809 RESID 680 (P): CA 62.518 62.518 63.887 -1.369 RESID 680 (P): CB 28.315 28.315 31.632 -3.317 RESID 681 (E): N 118.851 118.851 116.750 2.101 RESID 681 (E): HA 3.438 3.438 3.910 -0.472 RESID 681 (E): C 172.890 172.890 174.797 -1.907 RESID 681 (E): CA 54.481 54.481 58.098 -3.617 RESID 681 (E): CB 24.789 24.789 29.042 -4.253 RESID 681 (E): H 10.003 10.003 8.869 1.134 RESID 682 (C): N 120.934 120.934 115.280 5.654 RESID 682 (C): HA 5.027 5.027 5.347 -0.320 RESID 682 (C): C 171.905 171.905 173.752 -1.847 RESID 682 (C): CA 54.244 54.244 57.939 -3.695 RESID 682 (C): CB 45.295 45.295 31.037 14.258 RESID 682 (C): H 7.860 7.860 7.808 0.052 RESID 683 (Y): N 126.183 126.183 120.989 5.194 RESID 683 (Y): HA 5.224 5.224 5.382 -0.158 RESID 683 (Y): C 173.008 173.008 175.078 -2.070 RESID 683 (Y): CA 56.568 56.568 56.611 -0.043 RESID 683 (Y): CB 40.952 40.952 42.592 -1.640 RESID 683 (Y): H 9.297 9.297 9.310 -0.013 RESID 684 (K): N 118.604 118.604 117.130 1.474 RESID 684 (K): HA 4.437 4.437 4.702 -0.265 RESID 684 (K): C 171.628 171.628 175.067 -3.439 RESID 684 (K): CA 52.303 52.303 54.089 -1.786 RESID 684 (K): CB 34.677 34.677 36.962 -2.285 RESID 684 (K): H 8.630 8.630 8.920 -0.290 RESID 685 (K): N 122.869 122.869 121.895 0.974 RESID 685 (K): HA 4.644 4.644 3.933 0.711 RESID 685 (K): C 173.337 173.337 176.370 -3.033 RESID 685 (K): CA 54.253 54.253 57.275 -3.022 RESID 685 (K): CB 30.927 30.927 32.609 -1.682 RESID 685 (K): H 8.969 8.969 8.516 0.453 N HA C CA CB H RESID 602 (H): ----- -0.023 -2.480 -1.843 0.301 ----- RESID 603 (M): 2.608 0.103 -3.096 -2.534 -2.538 0.069 RESID 604 (G): 2.684 ----- -0.974 -1.857 ----- 0.551 RESID 605 (E): 2.324 -0.626 -0.831 -1.606 -3.242 0.075 RESID 606 (S): 0.814 -0.294 -1.939 -2.526 -3.240 0.155 RESID 607 (G): 1.116 ----- -2.713 -1.962 ----- 0.253 RESID 608 (K): 0.655 -0.226 -1.700 -3.051 -2.890 -0.328 RESID 609 (I): 0.565 -0.169 -2.720 -1.406 -1.917 0.295 RESID 610 (D): -2.265 0.068 -2.059 -2.795 -3.044 -0.085 RESID 611 (I): 4.890 -0.301 -3.544 -2.075 -3.717 0.281 RESID 612 (D): 0.274 -0.011 -3.193 -3.858 -2.968 -0.388 RESID 613 (T): -0.511 0.078 -2.557 -4.328 -2.568 -1.164 RESID 614 (I): 2.497 0.073 -3.461 -3.551 -2.724 0.476 RESID 615 (M): 0.736 0.121 -4.759 -5.956 -3.288 0.032 RESID 616 (T): 1.871 -0.080 -3.033 -2.874 -2.315 -0.736 RESID 617 (G): 4.253 ----- -2.037 -2.727 ----- 0.576 RESID 618 (K): 0.571 -0.151 ----- -2.178 -5.137 -0.113 RESID 619 (P): ----- -0.057 -3.601 -2.337 -3.327 ----- RESID 620 (K): 1.156 0.128 -3.901 -3.835 -1.471 -0.014 RESID 621 (S): -1.059 -0.014 -3.173 -3.971 -1.933 0.383 RESID 622 (A): -0.905 0.173 -1.925 -3.170 -2.098 -0.484 RESID 623 (R): -1.533 -0.057 -2.556 -2.006 -1.808 0.313 RESID 624 (E): -2.315 -0.088 -1.024 -2.452 -2.530 -0.167 RESID 625 (K): 2.977 -0.528 -3.398 -0.622 -2.495 0.006 RESID 626 (M): -1.570 -0.416 -3.233 -0.409 -1.483 -0.331 RESID 627 (M): -1.465 -0.102 -0.557 -3.824 -3.101 -0.383 RESID 628 (K): -0.384 0.087 -2.751 -3.630 -3.290 0.295 RESID 629 (I): -2.762 -0.071 -3.131 -3.414 -4.111 -0.024 RESID 630 (I): 3.908 -0.163 -3.946 -2.501 -2.699 -0.274 RESID 631 (E): -1.012 -0.023 -2.037 -2.081 -2.233 0.305 RESID 632 (I): 0.246 0.016 -2.675 -3.095 -2.013 -0.193 RESID 633 (I): 1.515 -0.199 -3.297 -1.715 -1.813 0.282 RESID 634 (D): -1.223 0.117 -2.315 -2.932 -2.913 0.376 RESID 635 (S): -1.671 0.025 -2.563 -3.014 -2.771 -0.197 RESID 636 (L): 0.475 -0.087 -2.982 -3.366 -2.174 -0.191 RESID 637 (A): 2.917 -0.085 -2.944 -3.724 -2.799 0.171 RESID 638 (V): -0.913 -0.134 -2.735 -2.491 -3.033 -0.512 RESID 639 (S): -1.090 0.068 -2.595 -4.125 -2.726 -0.572 RESID 640 (S): 0.826 0.109 -2.618 -1.822 -2.094 0.213 RESID 641 (E): 0.779 -0.110 -2.749 -2.440 -2.576 -0.276 RESID 642 (C): -2.435 -0.594 -5.239 -4.860 9.766 0.354 RESID 643 (A): -0.635 0.247 -4.240 -3.758 0.853 0.768 RESID 644 (K): 1.591 0.244 -0.646 -2.094 -1.762 1.332 RESID 645 (V): -2.051 -0.129 -2.702 0.116 -2.645 -0.618 RESID 646 (K): -2.892 0.096 -2.301 -3.115 -2.559 0.178 RESID 647 (D): -0.057 0.118 -3.557 -3.285 -1.776 -0.923 RESID 648 (I): 1.196 -0.195 -2.645 -2.515 -1.809 0.783 RESID 649 (L): -2.974 0.083 -2.460 -2.618 -2.083 0.048 RESID 650 (K): -1.068 0.181 -1.936 -2.770 -2.225 -0.901 RESID 651 (E): -0.402 -0.006 -2.301 -2.610 -1.501 -0.260 RESID 652 (A): -2.074 -0.118 -3.100 -3.524 -2.864 0.535 RESID 653 (Q): -0.572 0.132 -1.656 -2.527 -1.797 -0.215 RESID 654 (Q): -0.758 0.096 -3.442 -3.119 -2.755 -0.883 RESID 655 (V): -7.134 0.718 -3.576 -6.528 -4.273 -0.632 RESID 656 (G): 0.818 ----- -2.910 -1.261 ----- -0.352 RESID 657 (I): -0.537 0.065 -3.826 -3.570 -3.798 -0.629 RESID 658 (E): 1.964 -0.309 -2.621 -1.719 -3.728 0.404 RESID 659 (K): -0.767 -0.069 -3.219 -2.210 -2.240 -0.462 RESID 660 (S): -0.103 -0.236 -2.572 -2.176 -3.649 0.033 RESID 661 (N): -0.955 0.282 -3.042 -4.766 -1.824 -1.047 RESID 662 (I): 0.122 -0.243 -3.276 -2.618 -3.483 -0.088 RESID 663 (E): -2.900 -0.082 -2.529 -2.460 -2.559 0.006 RESID 664 (K): 0.023 -0.082 -2.996 -2.674 -2.479 -0.675 RESID 665 (L): -1.992 0.083 -2.565 -2.625 -2.677 -0.138 RESID 666 (L): -0.315 0.162 -2.426 -2.679 -2.523 -0.026 RESID 667 (T): -0.871 -0.018 -2.207 -3.533 -2.654 -0.507 RESID 668 (D): 1.038 0.029 -1.470 -2.185 -3.075 0.106 RESID 669 (M): 0.709 -0.144 -3.124 -2.103 -0.418 0.459 RESID 670 (R): 4.243 -0.122 -0.998 -2.165 -2.927 0.021 RESID 671 (K): 2.843 -0.107 -2.285 -1.422 -2.596 0.179 RESID 672 (S): -1.875 -0.086 -3.634 -1.753 -2.956 -0.046 RESID 673 (G): -0.680 ----- -3.784 -2.116 ----- -0.411 RESID 674 (I): -4.046 0.088 -2.100 -3.497 -1.857 -0.412 RESID 675 (I): -4.497 0.556 -3.120 -2.765 -2.475 -0.274 RESID 676 (Y): 2.526 -0.101 -3.821 -2.599 -2.193 0.563 RESID 677 (E): 0.267 0.010 -3.761 -4.869 -2.732 -0.122 RESID 678 (A): 3.014 -0.600 -1.676 -1.824 -4.037 -0.994 RESID 679 (K): -1.514 -0.326 ----- -1.708 -3.034 0.449 RESID 680 (P): ----- -0.224 -2.809 -1.369 -3.317 ----- RESID 681 (E): 2.101 -0.472 -1.907 -3.617 -4.253 1.134 RESID 682 (C): 5.654 -0.320 -1.847 -3.695 14.258 0.052 RESID 683 (Y): 5.194 -0.158 -2.070 -0.043 -1.640 -0.013 RESID 684 (K): 1.474 -0.265 -3.439 -1.786 -2.285 -0.290 RESID 685 (K): 0.974 0.711 -3.033 -3.022 -1.682 0.453 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 81 Average Difference: -0.144 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 90 Average Difference: 0.030 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.852 ppm Count: 82 Average Difference: 2.715 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 2.943 ppm Count: 85 Average Difference: 2.724 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 3.301 ppm Count: 80 Average Difference: 2.187 +/- 2.489 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 81 Average Difference: 0.054 +/- 0.480 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 3.830 0.645 RESID 601 (S): CA 55.508 55.508 58.305 -2.797 RESID 601 (S): CB 61.220 61.220 62.572 -1.352 RESID 602 (H): HA 4.616 4.616 4.240 0.376 RESID 602 (H): C 172.320 172.320 176.447 -4.127 RESID 602 (H): CA 53.854 53.854 59.289 -5.435 RESID 602 (H): CB 28.083 28.083 29.925 -1.842 RESID 603 (M): N 121.862 121.862 117.232 4.630 RESID 603 (M): HA 4.425 4.425 4.887 -0.462 RESID 603 (M): C 173.948 173.948 175.538 -1.590 RESID 603 (M): CA 53.108 53.108 54.700 -1.591 RESID 603 (M): CB 30.049 30.049 34.637 -4.588 RESID 603 (M): H 8.394 8.394 7.814 0.580 RESID 604 (G): N 110.382 110.382 115.827 -5.445 RESID 604 (G): C 171.590 171.590 173.948 -2.358 RESID 604 (G): CA 42.617 42.617 45.587 -2.970 RESID 604 (G): H 8.411 8.411 9.141 -0.730 RESID 605 (E): N 120.709 120.709 122.762 -2.053 RESID 605 (E): HA 4.307 4.307 4.210 0.097 RESID 605 (E): C 174.220 174.220 177.222 -3.002 RESID 605 (E): CA 53.966 53.966 57.555 -3.589 RESID 605 (E): CB 27.611 27.611 30.748 -3.137 RESID 605 (E): H 8.282 8.282 8.283 -0.001 RESID 606 (S): N 116.679 116.679 116.363 0.316 RESID 606 (S): HA 4.405 4.405 4.395 0.010 RESID 606 (S): C 172.455 172.455 174.625 -2.170 RESID 606 (S): CA 56.028 56.028 59.258 -3.230 RESID 606 (S): CB 61.039 61.039 63.322 -2.283 RESID 606 (S): H 8.420 8.420 7.399 1.021 RESID 607 (G): N 110.716 110.716 113.345 -2.629 RESID 607 (G): C 171.173 171.173 174.311 -3.138 RESID 607 (G): CA 42.641 42.641 44.378 -1.737 RESID 607 (G): H 8.386 8.386 8.314 0.072 RESID 608 (K): N 120.785 120.785 118.715 2.070 RESID 608 (K): HA 4.339 4.339 4.138 0.201 RESID 608 (K): C 173.673 173.673 177.324 -3.651 RESID 608 (K): CA 53.365 53.365 56.736 -3.371 RESID 608 (K): CB 30.531 30.531 32.373 -1.842 RESID 608 (K): H 8.008 8.008 8.326 -0.318 RESID 609 (I): N 122.404 122.404 122.904 -0.500 RESID 609 (I): HA 4.149 4.149 4.062 0.087 RESID 609 (I): C 172.675 172.675 174.689 -2.014 RESID 609 (I): CA 58.003 58.003 59.768 -1.765 RESID 609 (I): CB 36.204 36.204 37.377 -1.173 RESID 609 (I): H 8.186 8.186 7.752 0.434 RESID 610 (D): N 125.357 125.357 127.486 -2.129 RESID 610 (D): HA 4.703 4.703 4.679 0.024 RESID 610 (D): C 173.668 173.668 176.787 -3.119 RESID 610 (D): CA 50.702 50.702 54.339 -3.637 RESID 610 (D): CB 38.690 38.690 41.572 -2.882 RESID 610 (D): H 8.369 8.369 7.858 0.511 RESID 611 (I): N 122.494 122.494 119.598 2.896 RESID 611 (I): HA 3.909 3.909 3.879 0.030 RESID 611 (I): C 173.618 173.618 177.142 -3.524 RESID 611 (I): CA 60.040 60.040 64.866 -4.826 RESID 611 (I): CB 35.798 35.798 38.431 -2.633 RESID 611 (I): H 8.284 8.284 8.485 -0.201 RESID 612 (D): N 121.440 121.440 120.063 1.377 RESID 612 (D): HA 4.434 4.434 4.334 0.100 RESID 612 (D): C 175.129 175.129 178.113 -2.984 RESID 612 (D): CA 53.766 53.766 58.332 -4.566 RESID 612 (D): CB 38.138 38.138 40.436 -2.298 RESID 612 (D): H 8.279 8.279 8.310 -0.031 RESID 613 (T): N 114.422 114.422 112.437 1.985 RESID 613 (T): HA 4.106 4.106 4.036 0.070 RESID 613 (T): C 173.338 173.338 175.521 -2.183 RESID 613 (T): CA 61.545 61.545 64.970 -3.425 RESID 613 (T): CB 66.267 66.267 68.528 -2.261 RESID 613 (T): H 7.866 7.866 8.275 -0.409 RESID 614 (I): N 121.654 121.654 119.251 2.403 RESID 614 (I): HA 4.029 4.029 3.954 0.075 RESID 614 (I): C 174.471 174.471 177.891 -3.420 RESID 614 (I): CA 60.173 60.173 63.953 -3.780 RESID 614 (I): CB 35.815 35.815 38.534 -2.719 RESID 614 (I): H 7.819 7.819 7.240 0.579 RESID 615 (M): N 119.713 119.713 117.953 1.760 RESID 615 (M): HA 4.478 4.478 4.466 0.012 RESID 615 (M): C 174.075 174.075 178.294 -4.219 RESID 615 (M): CA 52.764 52.764 57.773 -5.010 RESID 615 (M): CB 29.337 29.337 32.156 -2.819 RESID 615 (M): H 8.188 8.188 8.343 -0.155 RESID 616 (T): N 114.770 114.770 112.177 2.593 RESID 616 (T): HA 4.099 4.099 4.226 -0.127 RESID 616 (T): C 172.535 172.535 175.452 -2.917 RESID 616 (T): CA 61.112 61.112 64.407 -3.295 RESID 616 (T): CB 66.617 66.617 69.386 -2.769 RESID 616 (T): H 7.722 7.722 8.268 -0.546 RESID 617 (G): N 111.384 111.384 107.235 4.149 RESID 617 (G): C 171.437 171.437 173.375 -1.938 RESID 617 (G): CA 42.442 42.442 45.284 -2.842 RESID 617 (G): H 8.431 8.431 7.923 0.508 RESID 618 (K): N 120.996 120.996 120.625 0.371 RESID 618 (K): HA 4.667 4.667 4.840 -0.173 RESID 618 (K): CA 50.828 50.828 52.987 -2.159 RESID 618 (K): CB 29.477 29.477 34.584 -5.107 RESID 618 (K): H 7.821 7.821 7.933 -0.112 RESID 619 (P): HA 4.469 4.469 4.668 -0.199 RESID 619 (P): C 174.453 174.453 177.736 -3.283 RESID 619 (P): CA 60.192 60.192 62.477 -2.285 RESID 619 (P): CB 29.580 29.580 32.846 -3.266 RESID 620 (K): N 123.464 123.464 121.014 2.450 RESID 620 (K): HA 4.046 4.046 3.944 0.102 RESID 620 (K): C 174.895 174.895 178.949 -4.054 RESID 620 (K): CA 56.289 56.289 60.142 -3.853 RESID 620 (K): CB 30.454 30.454 32.073 -1.619 RESID 620 (K): H 8.728 8.728 8.614 0.114 RESID 621 (S): N 113.921 113.921 114.018 -0.097 RESID 621 (S): HA 4.336 4.336 4.486 -0.150 RESID 621 (S): C 173.149 173.149 176.241 -3.092 RESID 621 (S): CA 56.691 56.691 60.560 -3.869 RESID 621 (S): CB 60.689 60.689 62.590 -1.901 RESID 621 (S): H 8.531 8.531 8.316 0.215 RESID 622 (A): N 124.177 124.177 125.234 -1.057 RESID 622 (A): HA 4.168 4.168 3.957 0.211 RESID 622 (A): C 176.804 176.804 179.034 -2.230 RESID 622 (A): CA 52.368 52.368 55.505 -3.137 RESID 622 (A): CB 15.854 15.854 18.566 -2.712 RESID 622 (A): H 7.835 7.835 8.036 -0.201 RESID 623 (R): N 118.263 118.263 119.081 -0.818 RESID 623 (R): HA 3.950 3.950 4.066 -0.116 RESID 623 (R): C 175.683 175.683 178.125 -2.442 RESID 623 (R): CA 57.163 57.163 58.889 -1.726 RESID 623 (R): CB 27.451 27.451 29.458 -2.007 RESID 623 (R): H 8.148 8.148 7.793 0.355 RESID 624 (E): N 117.953 117.953 120.605 -2.652 RESID 624 (E): HA 3.968 3.968 3.987 -0.019 RESID 624 (E): C 177.204 177.204 178.919 -1.715 RESID 624 (E): CA 56.857 56.857 59.598 -2.741 RESID 624 (E): CB 26.967 26.967 29.392 -2.425 RESID 624 (E): H 8.143 8.143 8.611 -0.468 RESID 625 (K): N 119.222 119.222 118.804 0.418 RESID 625 (K): HA 3.857 3.857 4.148 -0.291 RESID 625 (K): C 175.480 175.480 179.229 -3.749 RESID 625 (K): CA 57.487 57.487 58.954 -1.467 RESID 625 (K): CB 30.663 30.663 32.692 -2.029 RESID 625 (K): H 7.772 7.772 7.831 -0.059 RESID 626 (M): N 117.883 117.883 119.552 -1.669 RESID 626 (M): HA 3.807 3.807 4.031 -0.224 RESID 626 (M): C 175.278 175.278 178.554 -3.276 RESID 626 (M): CA 57.782 57.782 59.834 -2.052 RESID 626 (M): CB 30.657 30.657 32.725 -2.068 RESID 626 (M): H 8.367 8.367 8.579 -0.212 RESID 627 (M): N 116.185 116.185 116.909 -0.724 RESID 627 (M): HA 4.152 4.152 4.292 -0.140 RESID 627 (M): C 176.393 176.393 178.053 -1.660 RESID 627 (M): CA 55.359 55.359 57.520 -2.161 RESID 627 (M): CB 28.803 28.803 31.418 -2.615 RESID 627 (M): H 8.197 8.197 8.629 -0.432 RESID 628 (K): N 119.859 119.859 121.823 -1.964 RESID 628 (K): HA 4.200 4.200 4.229 -0.029 RESID 628 (K): C 175.885 175.885 179.183 -3.298 RESID 628 (K): CA 55.077 55.077 59.423 -4.346 RESID 628 (K): CB 28.531 28.531 32.089 -3.558 RESID 628 (K): H 7.700 7.700 7.533 0.167 RESID 629 (I): N 119.001 119.001 119.456 -0.455 RESID 629 (I): HA 3.548 3.548 3.619 -0.071 RESID 629 (I): C 174.891 174.891 178.030 -3.139 RESID 629 (I): CA 62.265 62.265 65.483 -3.218 RESID 629 (I): CB 33.849 33.849 38.076 -4.227 RESID 629 (I): H 7.970 7.970 8.186 -0.216 RESID 630 (I): N 120.737 120.737 117.646 3.091 RESID 630 (I): HA 3.467 3.467 3.655 -0.188 RESID 630 (I): C 173.875 173.875 177.703 -3.828 RESID 630 (I): CA 62.754 62.754 65.028 -2.274 RESID 630 (I): CB 34.277 34.277 36.877 -2.600 RESID 630 (I): H 8.213 8.213 8.286 -0.073 RESID 631 (E): N 119.546 119.546 121.324 -1.778 RESID 631 (E): HA 4.065 4.065 4.008 0.057 RESID 631 (E): C 177.300 177.300 179.407 -2.107 RESID 631 (E): CA 56.980 56.980 59.763 -2.783 RESID 631 (E): CB 26.993 26.993 29.444 -2.451 RESID 631 (E): H 7.742 7.742 8.283 -0.541 RESID 632 (I): N 121.547 121.547 121.561 -0.014 RESID 632 (I): HA 3.683 3.683 3.786 -0.103 RESID 632 (I): C 175.454 175.454 178.387 -2.933 RESID 632 (I): CA 62.656 62.656 65.614 -2.958 RESID 632 (I): CB 35.830 35.830 38.054 -2.224 RESID 632 (I): H 8.013 8.013 7.962 0.051 RESID 633 (I): N 121.605 121.605 120.983 0.622 RESID 633 (I): HA 3.335 3.335 3.517 -0.182 RESID 633 (I): C 174.558 174.558 178.070 -3.512 RESID 633 (I): CA 63.919 63.919 65.942 -2.022 RESID 633 (I): CB 35.284 35.284 37.269 -1.985 RESID 633 (I): H 8.594 8.594 8.256 0.338 RESID 634 (D): N 118.706 118.706 120.270 -1.564 RESID 634 (D): HA 4.435 4.435 4.389 0.046 RESID 634 (D): C 176.574 176.574 178.710 -2.136 RESID 634 (D): CA 54.571 54.571 57.732 -3.161 RESID 634 (D): CB 37.914 37.914 40.803 -2.889 RESID 634 (D): H 8.724 8.724 8.626 0.098 RESID 635 (S): N 114.064 114.064 115.213 -1.149 RESID 635 (S): HA 4.232 4.232 4.260 -0.028 RESID 635 (S): C 174.487 174.487 176.149 -1.662 RESID 635 (S): CA 58.540 58.540 61.558 -3.018 RESID 635 (S): CB 60.319 60.319 63.011 -2.692 RESID 635 (S): H 7.992 7.992 8.247 -0.255 RESID 636 (L): N 122.493 122.493 121.578 0.915 RESID 636 (L): HA 4.254 4.254 4.273 -0.019 RESID 636 (L): C 176.194 176.194 179.068 -2.874 RESID 636 (L): CA 54.095 54.095 57.102 -3.007 RESID 636 (L): CB 39.706 39.706 42.125 -2.419 RESID 636 (L): H 8.169 8.169 7.929 0.240 RESID 637 (A): N 121.891 121.891 122.661 -0.770 RESID 637 (A): HA 4.089 4.089 4.232 -0.143 RESID 637 (A): C 175.131 175.131 180.340 -5.209 RESID 637 (A): CA 50.336 50.336 54.611 -4.275 RESID 637 (A): CB 15.488 15.488 18.320 -2.832 RESID 637 (A): H 8.482 8.482 8.521 -0.039 RESID 638 (V): N 117.140 117.140 117.103 0.037 RESID 638 (V): HA 3.935 3.935 3.812 0.123 RESID 638 (V): C 174.712 174.712 176.324 -1.612 RESID 638 (V): CA 62.001 62.001 64.350 -2.349 RESID 638 (V): CB 29.351 29.351 32.011 -2.660 RESID 638 (V): H 7.291 7.291 8.600 -1.309 RESID 639 (S): N 114.143 114.143 114.432 -0.289 RESID 639 (S): HA 4.481 4.481 4.730 -0.249 RESID 639 (S): C 172.122 172.122 172.953 -0.831 RESID 639 (S): CA 56.002 56.002 58.415 -2.413 RESID 639 (S): CB 60.921 60.921 64.225 -3.304 RESID 639 (S): H 7.918 7.918 8.048 -0.130 RESID 640 (S): N 115.370 115.370 115.669 -0.299 RESID 640 (S): HA 4.711 4.711 4.686 0.025 RESID 640 (S): C 171.185 171.185 174.160 -2.975 RESID 640 (S): CA 55.009 55.009 56.880 -1.871 RESID 640 (S): CB 61.974 61.974 64.189 -2.215 RESID 640 (S): H 7.765 7.765 7.713 0.052 RESID 641 (E): N 119.994 119.994 121.016 -1.022 RESID 641 (E): HA 4.044 4.044 4.219 -0.175 RESID 641 (E): C 173.167 173.167 175.739 -2.572 RESID 641 (E): CA 56.651 56.651 58.246 -1.595 RESID 641 (E): CB 27.484 27.484 29.845 -2.361 RESID 641 (E): H 8.363 8.363 8.796 -0.433 RESID 642 (C): N 110.257 110.257 112.927 -2.670 RESID 642 (C): HA 4.459 4.459 4.664 -0.205 RESID 642 (C): C 168.058 168.058 172.937 -4.879 RESID 642 (C): CA 50.946 50.946 56.931 -5.985 RESID 642 (C): CB 41.361 41.361 30.527 10.834 RESID 642 (C): H 7.881 7.881 7.648 0.233 RESID 643 (A): N 123.922 123.922 123.518 0.404 RESID 643 (A): HA 4.638 4.638 4.568 0.070 RESID 643 (A): C 172.517 172.517 176.369 -3.852 RESID 643 (A): CA 47.620 47.620 51.170 -3.550 RESID 643 (A): CB 19.444 19.444 20.063 -0.619 RESID 643 (A): H 9.787 9.787 9.136 0.651 RESID 644 (K): N 128.479 128.479 124.117 4.362 RESID 644 (K): HA 4.511 4.511 4.395 0.116 RESID 644 (K): C 176.945 176.945 177.862 -0.917 RESID 644 (K): CA 54.338 54.338 55.684 -1.345 RESID 644 (K): CB 29.942 29.942 32.796 -2.854 RESID 644 (K): H 9.809 9.809 8.850 0.959 RESID 645 (V): N 124.257 124.257 124.743 -0.486 RESID 645 (V): HA 3.648 3.648 3.606 0.042 RESID 645 (V): C 173.996 173.996 177.399 -3.403 RESID 645 (V): CA 64.862 64.862 66.878 -2.016 RESID 645 (V): CB 29.201 29.201 31.569 -2.368 RESID 645 (V): H 8.458 8.458 8.885 -0.427 RESID 646 (K): N 117.598 117.598 120.091 -2.493 RESID 646 (K): HA 4.007 4.007 3.970 0.037 RESID 646 (K): C 176.047 176.047 178.465 -2.418 RESID 646 (K): CA 57.245 57.245 59.316 -2.071 RESID 646 (K): CB 29.398 29.398 31.569 -2.171 RESID 646 (K): H 8.706 8.706 8.112 0.594 RESID 647 (D): N 119.229 119.229 120.098 -0.869 RESID 647 (D): HA 4.618 4.618 4.406 0.212 RESID 647 (D): C 175.211 175.211 178.761 -3.550 RESID 647 (D): CA 54.323 54.323 57.388 -3.065 RESID 647 (D): CB 38.738 38.738 40.613 -1.875 RESID 647 (D): H 7.012 7.012 7.821 -0.809 RESID 648 (I): N 121.939 121.939 120.534 1.405 RESID 648 (I): HA 3.381 3.381 3.639 -0.258 RESID 648 (I): C 175.243 175.243 177.988 -2.745 RESID 648 (I): CA 63.041 63.041 65.378 -2.337 RESID 648 (I): CB 35.962 35.962 37.766 -1.804 RESID 648 (I): H 8.152 8.152 7.476 0.676 RESID 649 (L): N 117.310 117.310 120.954 -3.644 RESID 649 (L): HA 3.873 3.873 3.786 0.087 RESID 649 (L): C 176.439 176.439 178.842 -2.403 RESID 649 (L): CA 55.885 55.885 58.750 -2.865 RESID 649 (L): CB 39.306 39.306 41.387 -2.081 RESID 649 (L): H 8.638 8.638 8.734 -0.096 RESID 650 (K): N 118.810 118.810 119.251 -0.441 RESID 650 (K): HA 4.046 4.046 3.866 0.180 RESID 650 (K): C 176.801 176.801 178.934 -2.133 RESID 650 (K): CA 57.051 57.051 59.770 -2.719 RESID 650 (K): CB 30.064 30.064 32.186 -2.122 RESID 650 (K): H 7.296 7.296 7.886 -0.590 RESID 651 (E): N 117.713 117.713 118.630 -0.917 RESID 651 (E): HA 4.108 4.108 4.046 0.062 RESID 651 (E): C 176.903 176.903 179.053 -2.150 RESID 651 (E): CA 55.810 55.810 59.194 -3.384 RESID 651 (E): CB 27.448 27.448 29.519 -2.071 RESID 651 (E): H 8.036 8.036 8.101 -0.065 RESID 652 (A): N 121.206 121.206 121.815 -0.609 RESID 652 (A): HA 3.998 3.998 4.082 -0.084 RESID 652 (A): C 176.766 176.766 179.556 -2.790 RESID 652 (A): CA 51.734 51.734 55.419 -3.685 RESID 652 (A): CB 15.316 15.316 18.478 -3.162 RESID 652 (A): H 8.973 8.973 8.411 0.562 RESID 653 (Q): N 117.768 117.768 117.447 0.321 RESID 653 (Q): HA 4.477 4.477 4.357 0.120 RESID 653 (Q): C 177.388 177.388 178.490 -1.102 RESID 653 (Q): CA 56.060 56.060 57.741 -1.681 RESID 653 (Q): CB 26.769 26.769 28.043 -1.274 RESID 653 (Q): H 8.059 8.059 8.337 -0.278 RESID 654 (Q): N 117.979 117.979 119.155 -1.176 RESID 654 (Q): HA 4.177 4.177 4.104 0.073 RESID 654 (Q): C 174.834 174.834 177.836 -3.002 RESID 654 (Q): CA 55.418 55.418 58.073 -2.655 RESID 654 (Q): CB 25.977 25.977 28.953 -2.976 RESID 654 (Q): H 7.495 7.495 7.920 -0.425 RESID 655 (V): N 110.080 110.080 117.446 -7.366 RESID 655 (V): HA 4.527 4.527 3.916 0.611 RESID 655 (V): C 173.369 173.369 176.080 -2.711 RESID 655 (V): CA 58.067 58.067 63.263 -5.196 RESID 655 (V): CB 28.184 28.184 32.816 -4.632 RESID 655 (V): H 7.197 7.197 7.667 -0.470 RESID 656 (G): N 107.089 107.089 108.404 -1.315 RESID 656 (G): C 171.639 171.639 172.778 -1.139 RESID 656 (G): CA 43.311 43.311 44.784 -1.473 RESID 656 (G): H 7.541 7.541 7.969 -0.428 RESID 657 (I): N 121.266 121.266 118.779 2.487 RESID 657 (I): HA 4.134 4.134 4.448 -0.314 RESID 657 (I): C 171.885 171.885 174.933 -3.048 RESID 657 (I): CA 58.230 58.230 58.559 -0.329 RESID 657 (I): CB 35.191 35.191 41.012 -5.821 RESID 657 (I): H 7.633 7.633 7.534 0.099 RESID 658 (E): N 127.252 127.252 124.732 2.520 RESID 658 (E): HA 4.203 4.203 4.246 -0.043 RESID 658 (E): C 175.316 175.316 177.141 -1.825 RESID 658 (E): CA 54.360 54.360 56.860 -2.500 RESID 658 (E): CB 27.610 27.610 30.601 -2.991 RESID 658 (E): H 8.690 8.690 8.815 -0.125 RESID 659 (K): N 124.533 124.533 127.473 -2.940 RESID 659 (K): HA 3.788 3.788 3.964 -0.176 RESID 659 (K): C 175.170 175.170 178.506 -3.336 RESID 659 (K): CA 58.171 58.171 59.408 -1.237 RESID 659 (K): CB 30.117 30.117 31.436 -1.319 RESID 659 (K): H 8.706 8.706 8.914 -0.208 RESID 660 (S): N 113.137 113.137 114.383 -1.246 RESID 660 (S): HA 4.273 4.273 4.414 -0.141 RESID 660 (S): C 173.939 173.939 176.273 -2.334 RESID 660 (S): CA 58.350 58.350 60.348 -1.998 RESID 660 (S): CB 59.504 59.504 62.359 -2.855 RESID 660 (S): H 8.777 8.777 8.255 0.522 RESID 661 (N): N 119.986 119.986 120.672 -0.686 RESID 661 (N): HA 4.706 4.706 4.461 0.245 RESID 661 (N): C 174.516 174.516 177.349 -2.833 RESID 661 (N): CA 52.048 52.048 56.370 -4.322 RESID 661 (N): CB 36.743 36.743 38.593 -1.851 RESID 661 (N): H 7.486 7.486 8.207 -0.721 RESID 662 (I): N 120.639 120.639 119.929 0.710 RESID 662 (I): HA 3.446 3.446 3.718 -0.272 RESID 662 (I): C 174.252 174.252 177.478 -3.226 RESID 662 (I): CA 62.606 62.606 65.024 -2.418 RESID 662 (I): CB 34.423 34.423 38.009 -3.586 RESID 662 (I): H 7.999 7.999 7.941 0.058 RESID 663 (E): N 117.706 117.706 120.484 -2.778 RESID 663 (E): HA 3.790 3.790 3.892 -0.102 RESID 663 (E): C 176.509 176.509 179.017 -2.508 RESID 663 (E): CA 57.708 57.708 60.332 -2.624 RESID 663 (E): CB 26.755 26.755 29.313 -2.558 RESID 663 (E): H 8.190 8.190 8.156 0.034 RESID 664 (K): N 119.586 119.586 119.384 0.202 RESID 664 (K): HA 4.053 4.053 4.079 -0.026 RESID 664 (K): C 175.941 175.941 178.824 -2.883 RESID 664 (K): CA 56.581 56.581 59.570 -2.989 RESID 664 (K): CB 29.823 29.823 32.288 -2.465 RESID 664 (K): H 7.590 7.590 8.441 -0.851 RESID 665 (L): N 119.756 119.756 121.663 -1.907 RESID 665 (L): HA 4.080 4.080 4.060 0.020 RESID 665 (L): C 176.700 176.700 178.831 -2.131 RESID 665 (L): CA 55.385 55.385 58.433 -3.048 RESID 665 (L): CB 39.192 39.192 41.517 -2.325 RESID 665 (L): H 8.075 8.075 8.291 -0.216 RESID 666 (L): N 118.788 118.788 118.501 0.287 RESID 666 (L): HA 3.764 3.764 3.789 -0.025 RESID 666 (L): C 176.484 176.484 179.217 -2.733 RESID 666 (L): CA 55.658 55.658 58.091 -2.433 RESID 666 (L): CB 38.611 38.611 40.489 -1.877 RESID 666 (L): H 8.550 8.550 8.491 0.059 RESID 667 (T): N 115.244 115.244 115.975 -0.731 RESID 667 (T): HA 3.839 3.839 3.958 -0.119 RESID 667 (T): C 173.740 173.740 176.234 -2.494 RESID 667 (T): CA 64.378 64.378 67.254 -2.876 RESID 667 (T): CB 65.748 65.748 68.280 -2.532 RESID 667 (T): H 7.662 7.662 8.133 -0.471 RESID 668 (D): N 122.862 122.862 122.941 -0.079 RESID 668 (D): HA 4.383 4.383 4.320 0.063 RESID 668 (D): C 177.192 177.192 178.231 -1.039 RESID 668 (D): CA 55.131 55.131 57.041 -1.910 RESID 668 (D): CB 37.886 37.886 40.706 -2.820 RESID 668 (D): H 8.291 8.291 8.038 0.253 RESID 669 (M): N 119.640 119.640 117.496 2.144 RESID 669 (M): HA 3.917 3.917 3.998 -0.081 RESID 669 (M): C 175.414 175.414 178.459 -3.045 RESID 669 (M): CA 57.234 57.234 59.090 -1.856 RESID 669 (M): CB 32.088 32.088 32.056 0.033 RESID 669 (M): H 8.809 8.809 8.427 0.382 RESID 670 (R): N 122.614 122.614 118.851 3.763 RESID 670 (R): HA 4.517 4.517 4.511 0.006 RESID 670 (R): C 177.928 177.928 178.635 -0.707 RESID 670 (R): CA 56.222 56.222 58.202 -1.980 RESID 670 (R): CB 27.304 27.304 29.701 -2.397 RESID 670 (R): H 8.450 8.450 8.037 0.413 RESID 671 (K): N 121.976 121.976 120.422 1.554 RESID 671 (K): HA 4.113 4.113 4.203 -0.090 RESID 671 (K): C 176.143 176.143 178.270 -2.127 RESID 671 (K): CA 57.086 57.086 58.548 -1.462 RESID 671 (K): CB 29.504 29.504 32.615 -3.111 RESID 671 (K): H 8.609 8.609 7.923 0.686 RESID 672 (S): N 111.655 111.655 112.465 -0.810 RESID 672 (S): HA 4.469 4.469 4.443 0.026 RESID 672 (S): C 171.692 171.692 174.987 -3.295 RESID 672 (S): CA 56.790 56.790 59.541 -2.752 RESID 672 (S): CB 61.343 61.343 64.265 -2.922 RESID 672 (S): H 7.884 7.884 8.454 -0.570 RESID 673 (G): N 108.029 108.029 108.146 -0.117 RESID 673 (G): C 171.492 171.492 175.302 -3.810 RESID 673 (G): CA 43.275 43.275 45.490 -2.215 RESID 673 (G): H 7.774 7.774 8.027 -0.253 RESID 674 (I): N 116.193 116.193 120.774 -4.581 RESID 674 (I): HA 4.101 4.101 4.049 0.052 RESID 674 (I): C 173.980 173.980 175.988 -2.008 RESID 674 (I): CA 60.242 60.242 63.536 -3.294 RESID 674 (I): CB 36.804 36.804 38.679 -1.875 RESID 674 (I): H 8.026 8.026 8.317 -0.291 RESID 675 (I): N 108.928 108.928 113.498 -4.570 RESID 675 (I): HA 5.358 5.358 4.917 0.441 RESID 675 (I): C 170.797 170.797 174.056 -3.259 RESID 675 (I): CA 56.024 56.024 58.672 -2.647 RESID 675 (I): CB 39.486 39.486 41.981 -2.495 RESID 675 (I): H 7.120 7.120 7.489 -0.369 RESID 676 (Y): N 118.062 118.062 116.549 1.513 RESID 676 (Y): HA 4.995 4.995 5.199 -0.204 RESID 676 (Y): C 170.020 170.020 174.099 -4.079 RESID 676 (Y): CA 52.893 52.893 56.065 -3.172 RESID 676 (Y): CB 38.516 38.516 41.664 -3.148 RESID 676 (Y): H 9.380 9.380 8.737 0.643 RESID 677 (E): N 123.578 123.578 124.103 -0.525 RESID 677 (E): HA 3.826 3.826 4.388 -0.562 RESID 677 (E): C 172.146 172.146 175.905 -3.759 RESID 677 (E): CA 52.476 52.476 55.408 -2.932 RESID 677 (E): CB 26.612 26.612 28.383 -1.771 RESID 677 (E): H 8.951 8.951 8.971 -0.020 RESID 678 (A): N 133.220 133.220 126.782 6.438 RESID 678 (A): HA 4.041 4.041 4.301 -0.260 RESID 678 (A): C 175.219 175.219 177.204 -1.985 RESID 678 (A): CA 51.601 51.601 53.675 -2.074 RESID 678 (A): CB 16.599 16.599 19.395 -2.796 RESID 678 (A): H 7.912 7.912 8.164 -0.252 RESID 679 (K): N 115.687 115.687 115.931 -0.244 RESID 679 (K): HA 4.435 4.435 4.721 -0.286 RESID 679 (K): CA 51.016 51.016 52.949 -1.933 RESID 679 (K): CB 30.995 30.995 35.105 -4.110 RESID 679 (K): H 8.215 8.215 7.427 0.788 RESID 680 (P): HA 4.019 4.019 4.206 -0.187 RESID 680 (P): C 174.504 174.504 177.440 -2.936 RESID 680 (P): CA 62.518 62.518 63.662 -1.144 RESID 680 (P): CB 28.315 28.315 32.150 -3.835 RESID 681 (E): N 118.851 118.851 117.576 1.275 RESID 681 (E): HA 3.438 3.438 3.734 -0.296 RESID 681 (E): C 172.890 172.890 174.699 -1.809 RESID 681 (E): CA 54.481 54.481 57.849 -3.368 RESID 681 (E): CB 24.789 24.789 29.212 -4.423 RESID 681 (E): H 10.003 10.003 8.762 1.241 RESID 682 (C): N 120.934 120.934 114.411 6.523 RESID 682 (C): HA 5.027 5.027 5.148 -0.121 RESID 682 (C): C 171.905 171.905 173.115 -1.210 RESID 682 (C): CA 54.244 54.244 57.492 -3.248 RESID 682 (C): CB 45.295 45.295 31.704 13.591 RESID 682 (C): H 7.860 7.860 7.445 0.415 RESID 683 (Y): N 126.183 126.183 117.186 8.997 RESID 683 (Y): HA 5.224 5.224 5.023 0.201 RESID 683 (Y): C 173.008 173.008 173.918 -0.910 RESID 683 (Y): CA 56.568 56.568 57.074 -0.506 RESID 683 (Y): CB 40.952 40.952 43.238 -2.286 RESID 683 (Y): H 9.297 9.297 9.359 -0.062 RESID 684 (K): N 118.604 118.604 118.829 -0.225 RESID 684 (K): HA 4.437 4.437 4.607 -0.170 RESID 684 (K): C 171.628 171.628 174.510 -2.882 RESID 684 (K): CA 52.303 52.303 53.064 -0.761 RESID 684 (K): CB 34.677 34.677 36.373 -1.696 RESID 684 (K): H 8.630 8.630 8.771 -0.141 RESID 685 (K): N 122.869 122.869 125.416 -2.547 RESID 685 (K): HA 4.644 4.644 4.123 0.521 RESID 685 (K): C 173.337 173.337 177.105 -3.768 RESID 685 (K): CA 54.253 54.253 56.717 -2.464 RESID 685 (K): CB 30.927 30.927 32.209 -1.282 RESID 685 (K): H 8.969 8.969 8.483 0.486 N HA C CA CB H RESID 602 (H): ----- 0.376 -4.127 -5.435 -1.842 ----- RESID 603 (M): 4.630 -0.462 -1.590 -1.591 -4.588 0.580 RESID 604 (G): -5.445 ----- -2.358 -2.970 ----- -0.730 RESID 605 (E): -2.053 0.097 -3.002 -3.589 -3.137 -0.001 RESID 606 (S): 0.316 0.010 -2.170 -3.230 -2.283 1.021 RESID 607 (G): -2.629 ----- -3.138 -1.737 ----- 0.072 RESID 608 (K): 2.070 0.201 -3.651 -3.371 -1.842 -0.318 RESID 609 (I): -0.500 0.087 -2.014 -1.765 -1.173 0.434 RESID 610 (D): -2.129 0.024 -3.119 -3.637 -2.882 0.511 RESID 611 (I): 2.896 0.030 -3.524 -4.826 -2.633 -0.201 RESID 612 (D): 1.377 0.100 -2.984 -4.566 -2.298 -0.031 RESID 613 (T): 1.985 0.070 -2.183 -3.425 -2.261 -0.409 RESID 614 (I): 2.403 0.075 -3.420 -3.780 -2.719 0.579 RESID 615 (M): 1.760 0.012 -4.219 -5.010 -2.819 -0.155 RESID 616 (T): 2.593 -0.127 -2.917 -3.295 -2.769 -0.546 RESID 617 (G): 4.149 ----- -1.938 -2.842 ----- 0.508 RESID 618 (K): 0.371 -0.173 ----- -2.159 -5.107 -0.112 RESID 619 (P): ----- -0.199 -3.283 -2.285 -3.266 ----- RESID 620 (K): 2.450 0.102 -4.054 -3.853 -1.619 0.114 RESID 621 (S): -0.097 -0.150 -3.092 -3.869 -1.901 0.215 RESID 622 (A): -1.057 0.211 -2.230 -3.137 -2.712 -0.201 RESID 623 (R): -0.818 -0.116 -2.442 -1.726 -2.007 0.355 RESID 624 (E): -2.652 -0.019 -1.715 -2.741 -2.425 -0.468 RESID 625 (K): 0.418 -0.291 -3.749 -1.467 -2.029 -0.059 RESID 626 (M): -1.669 -0.224 -3.276 -2.052 -2.068 -0.212 RESID 627 (M): -0.724 -0.140 -1.660 -2.161 -2.615 -0.432 RESID 628 (K): -1.964 -0.029 -3.298 -4.346 -3.558 0.167 RESID 629 (I): -0.455 -0.071 -3.139 -3.218 -4.227 -0.216 RESID 630 (I): 3.091 -0.188 -3.828 -2.274 -2.600 -0.073 RESID 631 (E): -1.778 0.057 -2.107 -2.783 -2.451 -0.541 RESID 632 (I): -0.014 -0.103 -2.933 -2.958 -2.224 0.051 RESID 633 (I): 0.622 -0.182 -3.512 -2.022 -1.985 0.338 RESID 634 (D): -1.564 0.046 -2.136 -3.161 -2.889 0.098 RESID 635 (S): -1.149 -0.028 -1.662 -3.018 -2.692 -0.255 RESID 636 (L): 0.915 -0.019 -2.874 -3.007 -2.419 0.240 RESID 637 (A): -0.770 -0.143 -5.209 -4.275 -2.832 -0.039 RESID 638 (V): 0.037 0.123 -1.612 -2.349 -2.660 -1.309 RESID 639 (S): -0.289 -0.249 -0.831 -2.413 -3.304 -0.130 RESID 640 (S): -0.299 0.025 -2.975 -1.871 -2.215 0.052 RESID 641 (E): -1.022 -0.175 -2.572 -1.595 -2.361 -0.433 RESID 642 (C): -2.670 -0.205 -4.879 -5.985 10.834 0.233 RESID 643 (A): 0.404 0.070 -3.852 -3.550 -0.619 0.651 RESID 644 (K): 4.362 0.116 -0.917 -1.345 -2.854 0.959 RESID 645 (V): -0.486 0.042 -3.403 -2.016 -2.368 -0.427 RESID 646 (K): -2.493 0.037 -2.418 -2.071 -2.171 0.594 RESID 647 (D): -0.869 0.212 -3.550 -3.065 -1.875 -0.809 RESID 648 (I): 1.405 -0.258 -2.745 -2.337 -1.804 0.676 RESID 649 (L): -3.644 0.087 -2.403 -2.865 -2.081 -0.096 RESID 650 (K): -0.441 0.180 -2.133 -2.719 -2.122 -0.590 RESID 651 (E): -0.917 0.062 -2.150 -3.384 -2.071 -0.065 RESID 652 (A): -0.609 -0.084 -2.790 -3.685 -3.162 0.562 RESID 653 (Q): 0.321 0.120 -1.102 -1.681 -1.274 -0.278 RESID 654 (Q): -1.176 0.073 -3.002 -2.655 -2.976 -0.425 RESID 655 (V): -7.366 0.611 -2.711 -5.196 -4.632 -0.470 RESID 656 (G): -1.315 ----- -1.139 -1.473 ----- -0.428 RESID 657 (I): 2.487 -0.314 -3.048 -0.329 -5.821 0.099 RESID 658 (E): 2.520 -0.043 -1.825 -2.500 -2.991 -0.125 RESID 659 (K): -2.940 -0.176 -3.336 -1.237 -1.319 -0.208 RESID 660 (S): -1.246 -0.141 -2.334 -1.998 -2.855 0.522 RESID 661 (N): -0.686 0.245 -2.833 -4.322 -1.851 -0.721 RESID 662 (I): 0.710 -0.272 -3.226 -2.418 -3.586 0.058 RESID 663 (E): -2.778 -0.102 -2.508 -2.624 -2.558 0.034 RESID 664 (K): 0.202 -0.026 -2.883 -2.989 -2.465 -0.851 RESID 665 (L): -1.907 0.020 -2.131 -3.048 -2.325 -0.216 RESID 666 (L): 0.287 -0.025 -2.733 -2.433 -1.877 0.059 RESID 667 (T): -0.731 -0.119 -2.494 -2.876 -2.532 -0.471 RESID 668 (D): -0.079 0.063 -1.039 -1.910 -2.820 0.253 RESID 669 (M): 2.144 -0.081 -3.045 -1.856 0.033 0.382 RESID 670 (R): 3.763 0.006 -0.707 -1.980 -2.397 0.413 RESID 671 (K): 1.554 -0.090 -2.127 -1.462 -3.111 0.686 RESID 672 (S): -0.810 0.026 -3.295 -2.752 -2.922 -0.570 RESID 673 (G): -0.117 ----- -3.810 -2.215 ----- -0.253 RESID 674 (I): -4.581 0.052 -2.008 -3.294 -1.875 -0.291 RESID 675 (I): -4.570 0.441 -3.259 -2.647 -2.495 -0.369 RESID 676 (Y): 1.513 -0.204 -4.079 -3.172 -3.148 0.643 RESID 677 (E): -0.525 -0.562 -3.759 -2.932 -1.771 -0.020 RESID 678 (A): 6.438 -0.260 -1.985 -2.074 -2.796 -0.252 RESID 679 (K): -0.244 -0.286 ----- -1.933 -4.110 0.788 RESID 680 (P): ----- -0.187 -2.936 -1.144 -3.835 ----- RESID 681 (E): 1.275 -0.296 -1.809 -3.368 -4.423 1.241 RESID 682 (C): 6.523 -0.121 -1.210 -3.248 13.591 0.415 RESID 683 (Y): 8.997 0.201 -0.910 -0.506 -2.286 -0.062 RESID 684 (K): -0.225 -0.170 -2.882 -0.761 -1.696 -0.141 RESID 685 (K): -2.547 0.521 -3.768 -2.464 -1.282 0.486 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 81 Average Difference: -0.024 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 90 Average Difference: 0.004 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 2.858 ppm Count: 82 Average Difference: 2.704 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 2.942 ppm Count: 85 Average Difference: 2.743 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 3.323 ppm Count: 80 Average Difference: 2.193 +/- 2.512 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 81 Average Difference: -0.001 +/- 0.469 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.689 -0.214 RESID 601 (S): CA 55.508 55.508 57.904 -2.396 RESID 601 (S): CB 61.220 61.220 65.145 -3.925 RESID 602 (H): HA 4.616 4.616 4.860 -0.244 RESID 602 (H): C 172.320 172.320 174.196 -1.876 RESID 602 (H): CA 53.854 53.854 55.901 -2.046 RESID 602 (H): CB 28.083 28.083 30.307 -2.224 RESID 603 (M): N 121.862 121.862 123.139 -1.277 RESID 603 (M): HA 4.425 4.425 4.641 -0.216 RESID 603 (M): C 173.948 173.948 175.493 -1.545 RESID 603 (M): CA 53.108 53.108 55.261 -2.153 RESID 603 (M): CB 30.049 30.049 33.206 -3.158 RESID 603 (M): H 8.394 8.394 8.383 0.011 RESID 604 (G): N 110.382 110.382 107.801 2.581 RESID 604 (G): C 171.590 171.590 174.622 -3.032 RESID 604 (G): CA 42.617 42.617 45.276 -2.659 RESID 604 (G): H 8.411 8.411 8.405 0.006 RESID 605 (E): N 120.709 120.709 119.562 1.147 RESID 605 (E): HA 4.307 4.307 4.168 0.139 RESID 605 (E): C 174.220 174.220 175.821 -1.601 RESID 605 (E): CA 53.966 53.966 56.309 -2.343 RESID 605 (E): CB 27.611 27.611 29.425 -1.814 RESID 605 (E): H 8.282 8.282 8.532 -0.250 RESID 606 (S): N 116.679 116.679 112.984 3.695 RESID 606 (S): HA 4.405 4.405 4.680 -0.275 RESID 606 (S): C 172.455 172.455 174.844 -2.389 RESID 606 (S): CA 56.028 56.028 57.887 -1.859 RESID 606 (S): CB 61.039 61.039 64.042 -3.003 RESID 606 (S): H 8.420 8.420 7.968 0.452 RESID 607 (G): N 110.716 110.716 108.812 1.904 RESID 607 (G): C 171.173 171.173 172.856 -1.683 RESID 607 (G): CA 42.641 42.641 44.886 -2.244 RESID 607 (G): H 8.386 8.386 8.343 0.043 RESID 608 (K): N 120.785 120.785 121.031 -0.246 RESID 608 (K): HA 4.339 4.339 4.007 0.332 RESID 608 (K): C 173.673 173.673 175.201 -1.528 RESID 608 (K): CA 53.365 53.365 56.675 -3.310 RESID 608 (K): CB 30.531 30.531 30.617 -0.086 RESID 608 (K): H 8.008 8.008 8.248 -0.240 RESID 609 (I): N 122.404 122.404 120.571 1.833 RESID 609 (I): HA 4.149 4.149 4.074 0.075 RESID 609 (I): C 172.675 172.675 175.568 -2.893 RESID 609 (I): CA 58.003 58.003 60.544 -2.542 RESID 609 (I): CB 36.204 36.204 37.221 -1.017 RESID 609 (I): H 8.186 8.186 8.262 -0.076 RESID 610 (D): N 125.357 125.357 128.102 -2.745 RESID 610 (D): HA 4.703 4.703 4.874 -0.171 RESID 610 (D): C 173.668 173.668 175.776 -2.108 RESID 610 (D): CA 50.702 50.702 53.361 -2.659 RESID 610 (D): CB 38.690 38.690 44.006 -5.316 RESID 610 (D): H 8.369 8.369 8.212 0.157 RESID 611 (I): N 122.494 122.494 120.012 2.482 RESID 611 (I): HA 3.909 3.909 4.276 -0.367 RESID 611 (I): C 173.618 173.618 177.183 -3.565 RESID 611 (I): CA 60.040 60.040 61.946 -1.906 RESID 611 (I): CB 35.798 35.798 38.936 -3.138 RESID 611 (I): H 8.284 8.284 8.052 0.232 RESID 612 (D): N 121.440 121.440 120.789 0.651 RESID 612 (D): HA 4.434 4.434 4.324 0.110 RESID 612 (D): C 175.129 175.129 178.409 -3.280 RESID 612 (D): CA 53.766 53.766 57.840 -4.074 RESID 612 (D): CB 38.138 38.138 39.443 -1.305 RESID 612 (D): H 8.279 8.279 8.746 -0.467 RESID 613 (T): N 114.422 114.422 112.803 1.619 RESID 613 (T): HA 4.106 4.106 4.093 0.013 RESID 613 (T): C 173.338 173.338 175.681 -2.343 RESID 613 (T): CA 61.545 61.545 64.521 -2.976 RESID 613 (T): CB 66.267 66.267 68.653 -2.386 RESID 613 (T): H 7.866 7.866 8.157 -0.291 RESID 614 (I): N 121.654 121.654 119.527 2.127 RESID 614 (I): HA 4.029 4.029 3.936 0.093 RESID 614 (I): C 174.471 174.471 178.290 -3.819 RESID 614 (I): CA 60.173 60.173 62.899 -2.726 RESID 614 (I): CB 35.815 35.815 37.767 -1.952 RESID 614 (I): H 7.819 7.819 7.300 0.519 RESID 615 (M): N 119.713 119.713 118.152 1.561 RESID 615 (M): HA 4.478 4.478 4.492 -0.014 RESID 615 (M): C 174.075 174.075 177.891 -3.816 RESID 615 (M): CA 52.764 52.764 57.931 -5.167 RESID 615 (M): CB 29.337 29.337 31.767 -2.430 RESID 615 (M): H 8.188 8.188 8.520 -0.332 RESID 616 (T): N 114.770 114.770 113.963 0.807 RESID 616 (T): HA 4.099 4.099 4.177 -0.078 RESID 616 (T): C 172.535 172.535 176.044 -3.509 RESID 616 (T): CA 61.112 61.112 65.117 -4.005 RESID 616 (T): CB 66.617 66.617 68.901 -2.284 RESID 616 (T): H 7.722 7.722 8.229 -0.507 RESID 617 (G): N 111.384 111.384 107.445 3.939 RESID 617 (G): C 171.437 171.437 173.865 -2.428 RESID 617 (G): CA 42.442 42.442 45.120 -2.678 RESID 617 (G): H 8.431 8.431 7.784 0.647 RESID 618 (K): N 120.996 120.996 121.299 -0.303 RESID 618 (K): HA 4.667 4.667 4.865 -0.198 RESID 618 (K): CA 50.828 50.828 52.541 -1.713 RESID 618 (K): CB 29.477 29.477 32.487 -3.010 RESID 618 (K): H 7.821 7.821 7.753 0.068 RESID 619 (P): HA 4.469 4.469 4.107 0.362 RESID 619 (P): C 174.453 174.453 177.313 -2.860 RESID 619 (P): CA 60.192 60.192 65.507 -5.314 RESID 619 (P): CB 29.580 29.580 32.264 -2.684 RESID 620 (K): N 123.464 123.464 117.327 6.137 RESID 620 (K): HA 4.046 4.046 4.372 -0.326 RESID 620 (K): C 174.895 174.895 178.385 -3.490 RESID 620 (K): CA 56.289 56.289 56.017 0.272 RESID 620 (K): CB 30.454 30.454 33.407 -2.953 RESID 620 (K): H 8.728 8.728 7.737 0.991 RESID 621 (S): N 113.921 113.921 115.382 -1.461 RESID 621 (S): HA 4.336 4.336 4.106 0.230 RESID 621 (S): C 173.149 173.149 176.282 -3.133 RESID 621 (S): CA 56.691 56.691 60.915 -4.224 RESID 621 (S): CB 60.689 60.689 62.443 -1.754 RESID 621 (S): H 8.531 8.531 8.679 -0.148 RESID 622 (A): N 124.177 124.177 126.882 -2.705 RESID 622 (A): HA 4.168 4.168 3.996 0.172 RESID 622 (A): C 176.804 176.804 179.327 -2.523 RESID 622 (A): CA 52.368 52.368 54.835 -2.467 RESID 622 (A): CB 15.854 15.854 18.044 -2.190 RESID 622 (A): H 7.835 7.835 8.182 -0.347 RESID 623 (R): N 118.263 118.263 118.792 -0.529 RESID 623 (R): HA 3.950 3.950 4.011 -0.061 RESID 623 (R): C 175.683 175.683 178.583 -2.900 RESID 623 (R): CA 57.163 57.163 58.745 -1.581 RESID 623 (R): CB 27.451 27.451 29.428 -1.977 RESID 623 (R): H 8.148 8.148 7.758 0.390 RESID 624 (E): N 117.953 117.953 119.593 -1.640 RESID 624 (E): HA 3.968 3.968 4.086 -0.118 RESID 624 (E): C 177.204 177.204 177.681 -0.477 RESID 624 (E): CA 56.857 56.857 58.561 -1.704 RESID 624 (E): CB 26.967 26.967 29.144 -2.177 RESID 624 (E): H 8.143 8.143 8.652 -0.509 RESID 625 (K): N 119.222 119.222 118.896 0.326 RESID 625 (K): HA 3.857 3.857 4.427 -0.570 RESID 625 (K): C 175.480 175.480 178.854 -3.374 RESID 625 (K): CA 57.487 57.487 58.788 -1.301 RESID 625 (K): CB 30.663 30.663 32.657 -1.994 RESID 625 (K): H 7.772 7.772 7.950 -0.178 RESID 626 (M): N 117.883 117.883 119.741 -1.858 RESID 626 (M): HA 3.807 3.807 4.326 -0.519 RESID 626 (M): C 175.278 175.278 178.438 -3.160 RESID 626 (M): CA 57.782 57.782 57.557 0.225 RESID 626 (M): CB 30.657 30.657 32.002 -1.345 RESID 626 (M): H 8.367 8.367 8.346 0.021 RESID 627 (M): N 116.185 116.185 118.945 -2.760 RESID 627 (M): HA 4.152 4.152 3.987 0.165 RESID 627 (M): C 176.393 176.393 178.502 -2.109 RESID 627 (M): CA 55.359 55.359 59.352 -3.993 RESID 627 (M): CB 28.803 28.803 31.234 -2.431 RESID 627 (M): H 8.197 8.197 8.824 -0.627 RESID 628 (K): N 119.859 119.859 119.699 0.160 RESID 628 (K): HA 4.200 4.200 4.206 -0.006 RESID 628 (K): C 175.885 175.885 179.575 -3.690 RESID 628 (K): CA 55.077 55.077 59.351 -4.274 RESID 628 (K): CB 28.531 28.531 32.262 -3.731 RESID 628 (K): H 7.700 7.700 7.634 0.066 RESID 629 (I): N 119.001 119.001 120.010 -1.009 RESID 629 (I): HA 3.548 3.548 3.653 -0.105 RESID 629 (I): C 174.891 174.891 177.983 -3.092 RESID 629 (I): CA 62.265 62.265 65.423 -3.158 RESID 629 (I): CB 33.849 33.849 37.922 -4.073 RESID 629 (I): H 7.970 7.970 8.006 -0.036 RESID 630 (I): N 120.737 120.737 117.757 2.980 RESID 630 (I): HA 3.467 3.467 3.665 -0.198 RESID 630 (I): C 173.875 173.875 177.719 -3.844 RESID 630 (I): CA 62.754 62.754 65.037 -2.283 RESID 630 (I): CB 34.277 34.277 36.859 -2.582 RESID 630 (I): H 8.213 8.213 8.236 -0.023 RESID 631 (E): N 119.546 119.546 121.342 -1.796 RESID 631 (E): HA 4.065 4.065 3.988 0.077 RESID 631 (E): C 177.300 177.300 179.227 -1.927 RESID 631 (E): CA 56.980 56.980 59.661 -2.681 RESID 631 (E): CB 26.993 26.993 29.588 -2.595 RESID 631 (E): H 7.742 7.742 8.299 -0.557 RESID 632 (I): N 121.547 121.547 121.011 0.536 RESID 632 (I): HA 3.683 3.683 3.629 0.054 RESID 632 (I): C 175.454 175.454 178.146 -2.692 RESID 632 (I): CA 62.656 62.656 65.735 -3.079 RESID 632 (I): CB 35.830 35.830 37.783 -1.953 RESID 632 (I): H 8.013 8.013 8.307 -0.294 RESID 633 (I): N 121.605 121.605 120.595 1.010 RESID 633 (I): HA 3.335 3.335 3.564 -0.229 RESID 633 (I): C 174.558 174.558 178.212 -3.654 RESID 633 (I): CA 63.919 63.919 65.811 -1.892 RESID 633 (I): CB 35.284 35.284 37.224 -1.940 RESID 633 (I): H 8.594 8.594 8.479 0.115 RESID 634 (D): N 118.706 118.706 119.743 -1.037 RESID 634 (D): HA 4.435 4.435 4.394 0.041 RESID 634 (D): C 176.574 176.574 178.708 -2.134 RESID 634 (D): CA 54.571 54.571 57.382 -2.811 RESID 634 (D): CB 37.914 37.914 40.376 -2.462 RESID 634 (D): H 8.724 8.724 8.387 0.337 RESID 635 (S): N 114.064 114.064 116.613 -2.549 RESID 635 (S): HA 4.232 4.232 4.213 0.019 RESID 635 (S): C 174.487 174.487 176.603 -2.116 RESID 635 (S): CA 58.540 58.540 61.930 -3.390 RESID 635 (S): CB 60.319 60.319 62.943 -2.624 RESID 635 (S): H 7.992 7.992 8.421 -0.429 RESID 636 (L): N 122.493 122.493 121.625 0.868 RESID 636 (L): HA 4.254 4.254 4.068 0.186 RESID 636 (L): C 176.194 176.194 178.806 -2.612 RESID 636 (L): CA 54.095 54.095 57.852 -3.757 RESID 636 (L): CB 39.706 39.706 41.601 -1.895 RESID 636 (L): H 8.169 8.169 8.535 -0.366 RESID 637 (A): N 121.891 121.891 122.400 -0.509 RESID 637 (A): HA 4.089 4.089 4.302 -0.213 RESID 637 (A): C 175.131 175.131 179.750 -4.619 RESID 637 (A): CA 50.336 50.336 54.627 -4.290 RESID 637 (A): CB 15.488 15.488 18.624 -3.136 RESID 637 (A): H 8.482 8.482 8.197 0.285 RESID 638 (V): N 117.140 117.140 116.945 0.195 RESID 638 (V): HA 3.935 3.935 3.927 0.008 RESID 638 (V): C 174.712 174.712 176.717 -2.005 RESID 638 (V): CA 62.001 62.001 64.556 -2.555 RESID 638 (V): CB 29.351 29.351 31.454 -2.103 RESID 638 (V): H 7.291 7.291 8.476 -1.185 RESID 639 (S): N 114.143 114.143 114.248 -0.105 RESID 639 (S): HA 4.481 4.481 4.560 -0.079 RESID 639 (S): C 172.122 172.122 173.601 -1.479 RESID 639 (S): CA 56.002 56.002 58.943 -2.941 RESID 639 (S): CB 60.921 60.921 64.224 -3.303 RESID 639 (S): H 7.918 7.918 7.956 -0.038 RESID 640 (S): N 115.370 115.370 115.655 -0.285 RESID 640 (S): HA 4.711 4.711 4.613 0.098 RESID 640 (S): C 171.185 171.185 174.558 -3.373 RESID 640 (S): CA 55.009 55.009 57.100 -2.091 RESID 640 (S): CB 61.974 61.974 63.972 -1.998 RESID 640 (S): H 7.765 7.765 7.624 0.141 RESID 641 (E): N 119.994 119.994 120.936 -0.942 RESID 641 (E): HA 4.044 4.044 4.151 -0.107 RESID 641 (E): C 173.167 173.167 176.230 -3.063 RESID 641 (E): CA 56.651 56.651 59.162 -2.511 RESID 641 (E): CB 27.484 27.484 29.973 -2.489 RESID 641 (E): H 8.363 8.363 8.729 -0.366 RESID 642 (C): N 110.257 110.257 114.208 -3.951 RESID 642 (C): HA 4.459 4.459 4.579 -0.120 RESID 642 (C): C 168.058 168.058 173.165 -5.107 RESID 642 (C): CA 50.946 50.946 57.016 -6.070 RESID 642 (C): CB 41.361 41.361 31.300 10.061 RESID 642 (C): H 7.881 7.881 7.820 0.061 RESID 643 (A): N 123.922 123.922 124.139 -0.217 RESID 643 (A): HA 4.638 4.638 4.452 0.186 RESID 643 (A): C 172.517 172.517 176.795 -4.278 RESID 643 (A): CA 47.620 47.620 51.145 -3.526 RESID 643 (A): CB 19.444 19.444 19.366 0.078 RESID 643 (A): H 9.787 9.787 8.806 0.981 RESID 644 (K): N 128.479 128.479 126.351 2.128 RESID 644 (K): HA 4.511 4.511 4.311 0.200 RESID 644 (K): C 176.945 176.945 177.513 -0.568 RESID 644 (K): CA 54.338 54.338 57.068 -2.730 RESID 644 (K): CB 29.942 29.942 32.035 -2.094 RESID 644 (K): H 9.809 9.809 8.633 1.176 RESID 645 (V): N 124.257 124.257 127.698 -3.441 RESID 645 (V): HA 3.648 3.648 3.375 0.273 RESID 645 (V): C 173.996 173.996 177.214 -3.218 RESID 645 (V): CA 64.862 64.862 66.268 -1.406 RESID 645 (V): CB 29.201 29.201 30.909 -1.708 RESID 645 (V): H 8.458 8.458 9.035 -0.577 RESID 646 (K): N 117.598 117.598 120.303 -2.705 RESID 646 (K): HA 4.007 4.007 3.816 0.191 RESID 646 (K): C 176.047 176.047 178.332 -2.285 RESID 646 (K): CA 57.245 57.245 60.231 -2.986 RESID 646 (K): CB 29.398 29.398 32.097 -2.699 RESID 646 (K): H 8.706 8.706 8.899 -0.193 RESID 647 (D): N 119.229 119.229 119.081 0.148 RESID 647 (D): HA 4.618 4.618 4.520 0.098 RESID 647 (D): C 175.211 175.211 178.720 -3.509 RESID 647 (D): CA 54.323 54.323 57.203 -2.881 RESID 647 (D): CB 38.738 38.738 40.605 -1.867 RESID 647 (D): H 7.012 7.012 7.764 -0.752 RESID 648 (I): N 121.939 121.939 120.903 1.036 RESID 648 (I): HA 3.381 3.381 3.633 -0.252 RESID 648 (I): C 175.243 175.243 177.935 -2.692 RESID 648 (I): CA 63.041 63.041 65.374 -2.333 RESID 648 (I): CB 35.962 35.962 37.781 -1.819 RESID 648 (I): H 8.152 8.152 7.845 0.307 RESID 649 (L): N 117.310 117.310 120.439 -3.129 RESID 649 (L): HA 3.873 3.873 3.782 0.091 RESID 649 (L): C 176.439 176.439 179.057 -2.618 RESID 649 (L): CA 55.885 55.885 58.428 -2.542 RESID 649 (L): CB 39.306 39.306 41.254 -1.948 RESID 649 (L): H 8.638 8.638 8.459 0.179 RESID 650 (K): N 118.810 118.810 119.915 -1.105 RESID 650 (K): HA 4.046 4.046 3.875 0.171 RESID 650 (K): C 176.801 176.801 179.135 -2.334 RESID 650 (K): CA 57.051 57.051 59.911 -2.861 RESID 650 (K): CB 30.064 30.064 32.338 -2.274 RESID 650 (K): H 7.296 7.296 8.056 -0.760 RESID 651 (E): N 117.713 117.713 118.000 -0.287 RESID 651 (E): HA 4.108 4.108 4.146 -0.038 RESID 651 (E): C 176.903 176.903 179.060 -2.157 RESID 651 (E): CA 55.810 55.810 58.493 -2.683 RESID 651 (E): CB 27.448 27.448 29.294 -1.847 RESID 651 (E): H 8.036 8.036 8.333 -0.297 RESID 652 (A): N 121.206 121.206 122.469 -1.263 RESID 652 (A): HA 3.998 3.998 4.092 -0.094 RESID 652 (A): C 176.766 176.766 179.761 -2.995 RESID 652 (A): CA 51.734 51.734 55.101 -3.367 RESID 652 (A): CB 15.316 15.316 18.188 -2.872 RESID 652 (A): H 8.973 8.973 8.664 0.309 RESID 653 (Q): N 117.768 117.768 118.484 -0.716 RESID 653 (Q): HA 4.477 4.477 4.225 0.252 RESID 653 (Q): C 177.388 177.388 178.899 -1.511 RESID 653 (Q): CA 56.060 56.060 58.614 -2.554 RESID 653 (Q): CB 26.769 26.769 28.745 -1.976 RESID 653 (Q): H 8.059 8.059 8.076 -0.017 RESID 654 (Q): N 117.979 117.979 118.520 -0.541 RESID 654 (Q): HA 4.177 4.177 4.103 0.074 RESID 654 (Q): C 174.834 174.834 178.185 -3.351 RESID 654 (Q): CA 55.418 55.418 58.419 -3.001 RESID 654 (Q): CB 25.977 25.977 28.834 -2.857 RESID 654 (Q): H 7.495 7.495 8.009 -0.514 RESID 655 (V): N 110.080 110.080 111.261 -1.181 RESID 655 (V): HA 4.527 4.527 4.134 0.393 RESID 655 (V): C 173.369 173.369 176.709 -3.340 RESID 655 (V): CA 58.067 58.067 62.441 -4.374 RESID 655 (V): CB 28.184 28.184 31.730 -3.546 RESID 655 (V): H 7.197 7.197 7.706 -0.509 RESID 656 (G): N 107.089 107.089 108.071 -0.982 RESID 656 (G): C 171.639 171.639 174.894 -3.255 RESID 656 (G): CA 43.311 43.311 44.737 -1.426 RESID 656 (G): H 7.541 7.541 7.754 -0.213 RESID 657 (I): N 121.266 121.266 121.633 -0.367 RESID 657 (I): HA 4.134 4.134 4.075 0.059 RESID 657 (I): C 171.885 171.885 176.094 -4.209 RESID 657 (I): CA 58.230 58.230 59.984 -1.754 RESID 657 (I): CB 35.191 35.191 37.679 -2.488 RESID 657 (I): H 7.633 7.633 8.168 -0.535 RESID 658 (E): N 127.252 127.252 125.286 1.966 RESID 658 (E): HA 4.203 4.203 4.206 -0.003 RESID 658 (E): C 175.316 175.316 177.060 -1.744 RESID 658 (E): CA 54.360 54.360 56.135 -1.774 RESID 658 (E): CB 27.610 27.610 30.982 -3.372 RESID 658 (E): H 8.690 8.690 8.653 0.037 RESID 659 (K): N 124.533 124.533 126.281 -1.748 RESID 659 (K): HA 3.788 3.788 3.840 -0.052 RESID 659 (K): C 175.170 175.170 178.215 -3.045 RESID 659 (K): CA 58.171 58.171 60.837 -2.666 RESID 659 (K): CB 30.117 30.117 31.798 -1.681 RESID 659 (K): H 8.706 8.706 8.847 -0.141 RESID 660 (S): N 113.137 113.137 114.842 -1.705 RESID 660 (S): HA 4.273 4.273 4.294 -0.021 RESID 660 (S): C 173.939 173.939 176.632 -2.693 RESID 660 (S): CA 58.350 58.350 61.473 -3.123 RESID 660 (S): CB 59.504 59.504 62.551 -3.047 RESID 660 (S): H 8.777 8.777 8.564 0.213 RESID 661 (N): N 119.986 119.986 118.717 1.269 RESID 661 (N): HA 4.706 4.706 4.543 0.163 RESID 661 (N): C 174.516 174.516 177.875 -3.359 RESID 661 (N): CA 52.048 52.048 55.947 -3.899 RESID 661 (N): CB 36.743 36.743 38.194 -1.451 RESID 661 (N): H 7.486 7.486 7.545 -0.059 RESID 662 (I): N 120.639 120.639 121.095 -0.456 RESID 662 (I): HA 3.446 3.446 3.703 -0.257 RESID 662 (I): C 174.252 174.252 177.559 -3.307 RESID 662 (I): CA 62.606 62.606 65.407 -2.801 RESID 662 (I): CB 34.423 34.423 37.927 -3.504 RESID 662 (I): H 7.999 7.999 8.081 -0.082 RESID 663 (E): N 117.706 117.706 120.732 -3.026 RESID 663 (E): HA 3.790 3.790 3.917 -0.127 RESID 663 (E): C 176.509 176.509 179.043 -2.534 RESID 663 (E): CA 57.708 57.708 60.534 -2.826 RESID 663 (E): CB 26.755 26.755 29.460 -2.705 RESID 663 (E): H 8.190 8.190 8.439 -0.249 RESID 664 (K): N 119.586 119.586 120.189 -0.603 RESID 664 (K): HA 4.053 4.053 4.077 -0.024 RESID 664 (K): C 175.941 175.941 178.935 -2.994 RESID 664 (K): CA 56.581 56.581 59.367 -2.786 RESID 664 (K): CB 29.823 29.823 32.224 -2.401 RESID 664 (K): H 7.590 7.590 8.191 -0.601 RESID 665 (L): N 119.756 119.756 121.550 -1.794 RESID 665 (L): HA 4.080 4.080 4.043 0.037 RESID 665 (L): C 176.700 176.700 179.124 -2.424 RESID 665 (L): CA 55.385 55.385 58.016 -2.631 RESID 665 (L): CB 39.192 39.192 41.886 -2.694 RESID 665 (L): H 8.075 8.075 8.261 -0.186 RESID 666 (L): N 118.788 118.788 119.055 -0.267 RESID 666 (L): HA 3.764 3.764 4.096 -0.332 RESID 666 (L): C 176.484 176.484 179.356 -2.872 RESID 666 (L): CA 55.658 55.658 58.189 -2.531 RESID 666 (L): CB 38.611 38.611 40.666 -2.055 RESID 666 (L): H 8.550 8.550 8.705 -0.155 RESID 667 (T): N 115.244 115.244 116.185 -0.941 RESID 667 (T): HA 3.839 3.839 3.941 -0.102 RESID 667 (T): C 173.740 173.740 176.476 -2.736 RESID 667 (T): CA 64.378 64.378 67.455 -3.077 RESID 667 (T): CB 65.748 65.748 68.271 -2.523 RESID 667 (T): H 7.662 7.662 8.193 -0.531 RESID 668 (D): N 122.862 122.862 123.036 -0.174 RESID 668 (D): HA 4.383 4.383 4.326 0.057 RESID 668 (D): C 177.192 177.192 178.232 -1.040 RESID 668 (D): CA 55.131 55.131 57.077 -1.946 RESID 668 (D): CB 37.886 37.886 40.770 -2.884 RESID 668 (D): H 8.291 8.291 8.267 0.024 RESID 669 (M): N 119.640 119.640 118.447 1.193 RESID 669 (M): HA 3.917 3.917 3.987 -0.070 RESID 669 (M): C 175.414 175.414 178.780 -3.366 RESID 669 (M): CA 57.234 57.234 59.516 -2.282 RESID 669 (M): CB 32.088 32.088 32.450 -0.362 RESID 669 (M): H 8.809 8.809 8.506 0.303 RESID 670 (R): N 122.614 122.614 116.581 6.033 RESID 670 (R): HA 4.517 4.517 4.496 0.021 RESID 670 (R): C 177.928 177.928 178.840 -0.912 RESID 670 (R): CA 56.222 56.222 58.153 -1.931 RESID 670 (R): CB 27.304 27.304 29.767 -2.463 RESID 670 (R): H 8.450 8.450 8.003 0.447 RESID 671 (K): N 121.976 121.976 120.037 1.939 RESID 671 (K): HA 4.113 4.113 4.241 -0.128 RESID 671 (K): C 176.143 176.143 178.281 -2.138 RESID 671 (K): CA 57.086 57.086 58.171 -1.085 RESID 671 (K): CB 29.504 29.504 32.645 -3.141 RESID 671 (K): H 8.609 8.609 7.928 0.681 RESID 672 (S): N 111.655 111.655 112.591 -0.936 RESID 672 (S): HA 4.469 4.469 4.480 -0.011 RESID 672 (S): C 171.692 171.692 175.137 -3.445 RESID 672 (S): CA 56.790 56.790 59.322 -2.532 RESID 672 (S): CB 61.343 61.343 64.278 -2.935 RESID 672 (S): H 7.884 7.884 8.542 -0.658 RESID 673 (G): N 108.029 108.029 108.277 -0.248 RESID 673 (G): C 171.492 171.492 175.132 -3.640 RESID 673 (G): CA 43.275 43.275 45.425 -2.150 RESID 673 (G): H 7.774 7.774 8.037 -0.263 RESID 674 (I): N 116.193 116.193 120.389 -4.196 RESID 674 (I): HA 4.101 4.101 4.072 0.029 RESID 674 (I): C 173.980 173.980 175.769 -1.789 RESID 674 (I): CA 60.242 60.242 63.336 -3.094 RESID 674 (I): CB 36.804 36.804 38.745 -1.941 RESID 674 (I): H 8.026 8.026 8.347 -0.321 RESID 675 (I): N 108.928 108.928 113.650 -4.722 RESID 675 (I): HA 5.358 5.358 4.343 1.015 RESID 675 (I): C 170.797 170.797 173.759 -2.962 RESID 675 (I): CA 56.024 56.024 58.984 -2.960 RESID 675 (I): CB 39.486 39.486 41.446 -1.960 RESID 675 (I): H 7.120 7.120 7.410 -0.290 RESID 676 (Y): N 118.062 118.062 116.205 1.857 RESID 676 (Y): HA 4.995 4.995 5.032 -0.037 RESID 676 (Y): C 170.020 170.020 173.641 -3.621 RESID 676 (Y): CA 52.893 52.893 55.725 -2.832 RESID 676 (Y): CB 38.516 38.516 41.326 -2.810 RESID 676 (Y): H 9.380 9.380 8.570 0.810 RESID 677 (E): N 123.578 123.578 123.056 0.522 RESID 677 (E): HA 3.826 3.826 4.262 -0.436 RESID 677 (E): C 172.146 172.146 175.796 -3.650 RESID 677 (E): CA 52.476 52.476 54.640 -2.164 RESID 677 (E): CB 26.612 26.612 29.065 -2.453 RESID 677 (E): H 8.951 8.951 8.630 0.321 RESID 678 (A): N 133.220 133.220 130.555 2.665 RESID 678 (A): HA 4.041 4.041 4.300 -0.259 RESID 678 (A): C 175.219 175.219 177.228 -2.009 RESID 678 (A): CA 51.601 51.601 53.968 -2.367 RESID 678 (A): CB 16.599 16.599 19.908 -3.309 RESID 678 (A): H 7.912 7.912 8.778 -0.866 RESID 679 (K): N 115.687 115.687 115.658 0.029 RESID 679 (K): HA 4.435 4.435 4.751 -0.316 RESID 679 (K): CA 51.016 51.016 52.815 -1.799 RESID 679 (K): CB 30.995 30.995 34.051 -3.056 RESID 679 (K): H 8.215 8.215 7.737 0.478 RESID 680 (P): HA 4.019 4.019 4.858 -0.839 RESID 680 (P): C 174.504 174.504 176.409 -1.905 RESID 680 (P): CA 62.518 62.518 64.559 -2.041 RESID 680 (P): CB 28.315 28.315 31.283 -2.968 RESID 681 (E): N 118.851 118.851 116.818 2.033 RESID 681 (E): HA 3.438 3.438 4.420 -0.982 RESID 681 (E): C 172.890 172.890 174.390 -1.500 RESID 681 (E): CA 54.481 54.481 56.437 -1.956 RESID 681 (E): CB 24.789 24.789 32.312 -7.523 RESID 681 (E): H 10.003 10.003 8.524 1.479 RESID 682 (C): N 120.934 120.934 121.838 -0.904 RESID 682 (C): HA 5.027 5.027 5.053 -0.026 RESID 682 (C): C 171.905 171.905 173.173 -1.268 RESID 682 (C): CA 54.244 54.244 57.723 -3.479 RESID 682 (C): CB 45.295 45.295 28.339 16.956 RESID 682 (C): H 7.860 7.860 8.800 -0.940 RESID 683 (Y): N 126.183 126.183 125.268 0.915 RESID 683 (Y): HA 5.224 5.224 5.341 -0.117 RESID 683 (Y): C 173.008 173.008 174.529 -1.521 RESID 683 (Y): CA 56.568 56.568 54.648 1.920 RESID 683 (Y): CB 40.952 40.952 40.845 0.107 RESID 683 (Y): H 9.297 9.297 9.420 -0.123 RESID 684 (K): N 118.604 118.604 122.146 -3.542 RESID 684 (K): HA 4.437 4.437 4.849 -0.412 RESID 684 (K): C 171.628 171.628 175.167 -3.539 RESID 684 (K): CA 52.303 52.303 53.512 -1.209 RESID 684 (K): CB 34.677 34.677 36.303 -1.626 RESID 684 (K): H 8.630 8.630 9.146 -0.516 RESID 685 (K): N 122.869 122.869 123.222 -0.353 RESID 685 (K): HA 4.644 4.644 4.282 0.362 RESID 685 (K): C 173.337 173.337 176.122 -2.785 RESID 685 (K): CA 54.253 54.253 55.576 -1.323 RESID 685 (K): CB 30.927 30.927 32.715 -1.788 RESID 685 (K): H 8.969 8.969 8.411 0.558 N HA C CA CB H RESID 602 (H): ----- -0.244 -1.876 -2.046 -2.224 ----- RESID 603 (M): -1.277 -0.216 -1.545 -2.153 -3.158 0.011 RESID 604 (G): 2.581 ----- -3.032 -2.659 ----- 0.006 RESID 605 (E): 1.147 0.139 -1.601 -2.343 -1.814 -0.250 RESID 606 (S): 3.695 -0.275 -2.389 -1.859 -3.003 0.452 RESID 607 (G): 1.904 ----- -1.683 -2.244 ----- 0.043 RESID 608 (K): -0.246 0.332 -1.528 -3.310 -0.086 -0.240 RESID 609 (I): 1.833 0.075 -2.893 -2.542 -1.017 -0.076 RESID 610 (D): -2.745 -0.171 -2.108 -2.659 -5.316 0.157 RESID 611 (I): 2.482 -0.367 -3.565 -1.906 -3.138 0.232 RESID 612 (D): 0.651 0.110 -3.280 -4.074 -1.305 -0.467 RESID 613 (T): 1.619 0.013 -2.343 -2.976 -2.386 -0.291 RESID 614 (I): 2.127 0.093 -3.819 -2.726 -1.952 0.519 RESID 615 (M): 1.561 -0.014 -3.816 -5.167 -2.430 -0.332 RESID 616 (T): 0.807 -0.078 -3.509 -4.005 -2.284 -0.507 RESID 617 (G): 3.939 ----- -2.428 -2.678 ----- 0.647 RESID 618 (K): -0.303 -0.198 ----- -1.713 -3.010 0.068 RESID 619 (P): ----- 0.362 -2.860 -5.314 -2.684 ----- RESID 620 (K): 6.137 -0.326 -3.490 0.272 -2.953 0.991 RESID 621 (S): -1.461 0.230 -3.133 -4.224 -1.754 -0.148 RESID 622 (A): -2.705 0.172 -2.523 -2.467 -2.190 -0.347 RESID 623 (R): -0.529 -0.061 -2.900 -1.581 -1.977 0.390 RESID 624 (E): -1.640 -0.118 -0.477 -1.704 -2.177 -0.509 RESID 625 (K): 0.326 -0.570 -3.374 -1.301 -1.994 -0.178 RESID 626 (M): -1.858 -0.519 -3.160 0.225 -1.345 0.021 RESID 627 (M): -2.760 0.165 -2.109 -3.993 -2.431 -0.627 RESID 628 (K): 0.160 -0.006 -3.690 -4.274 -3.731 0.066 RESID 629 (I): -1.009 -0.105 -3.092 -3.158 -4.073 -0.036 RESID 630 (I): 2.980 -0.198 -3.844 -2.283 -2.582 -0.023 RESID 631 (E): -1.796 0.077 -1.927 -2.681 -2.595 -0.557 RESID 632 (I): 0.536 0.054 -2.692 -3.079 -1.953 -0.294 RESID 633 (I): 1.010 -0.229 -3.654 -1.892 -1.940 0.115 RESID 634 (D): -1.037 0.041 -2.134 -2.811 -2.462 0.337 RESID 635 (S): -2.549 0.019 -2.116 -3.390 -2.624 -0.429 RESID 636 (L): 0.868 0.186 -2.612 -3.757 -1.895 -0.366 RESID 637 (A): -0.509 -0.213 -4.619 -4.290 -3.136 0.285 RESID 638 (V): 0.195 0.008 -2.005 -2.555 -2.103 -1.185 RESID 639 (S): -0.105 -0.079 -1.479 -2.941 -3.303 -0.038 RESID 640 (S): -0.285 0.098 -3.373 -2.091 -1.998 0.141 RESID 641 (E): -0.942 -0.107 -3.063 -2.511 -2.489 -0.366 RESID 642 (C): -3.951 -0.120 -5.107 -6.070 10.061 0.061 RESID 643 (A): -0.217 0.186 -4.278 -3.526 0.078 0.981 RESID 644 (K): 2.128 0.200 -0.568 -2.730 -2.094 1.176 RESID 645 (V): -3.441 0.273 -3.218 -1.406 -1.708 -0.577 RESID 646 (K): -2.705 0.191 -2.285 -2.986 -2.699 -0.193 RESID 647 (D): 0.148 0.098 -3.509 -2.881 -1.867 -0.752 RESID 648 (I): 1.036 -0.252 -2.692 -2.333 -1.819 0.307 RESID 649 (L): -3.129 0.091 -2.618 -2.542 -1.948 0.179 RESID 650 (K): -1.105 0.171 -2.334 -2.861 -2.274 -0.760 RESID 651 (E): -0.287 -0.038 -2.157 -2.683 -1.847 -0.297 RESID 652 (A): -1.263 -0.094 -2.995 -3.367 -2.872 0.309 RESID 653 (Q): -0.716 0.252 -1.511 -2.554 -1.976 -0.017 RESID 654 (Q): -0.541 0.074 -3.351 -3.001 -2.857 -0.514 RESID 655 (V): -1.181 0.393 -3.340 -4.374 -3.546 -0.509 RESID 656 (G): -0.982 ----- -3.255 -1.426 ----- -0.213 RESID 657 (I): -0.367 0.059 -4.209 -1.754 -2.488 -0.535 RESID 658 (E): 1.966 -0.003 -1.744 -1.774 -3.372 0.037 RESID 659 (K): -1.748 -0.052 -3.045 -2.666 -1.681 -0.141 RESID 660 (S): -1.705 -0.021 -2.693 -3.123 -3.047 0.213 RESID 661 (N): 1.269 0.163 -3.359 -3.899 -1.451 -0.059 RESID 662 (I): -0.456 -0.257 -3.307 -2.801 -3.504 -0.082 RESID 663 (E): -3.026 -0.127 -2.534 -2.826 -2.705 -0.249 RESID 664 (K): -0.603 -0.024 -2.994 -2.786 -2.401 -0.601 RESID 665 (L): -1.794 0.037 -2.424 -2.631 -2.694 -0.186 RESID 666 (L): -0.267 -0.332 -2.872 -2.531 -2.055 -0.155 RESID 667 (T): -0.941 -0.102 -2.736 -3.077 -2.523 -0.531 RESID 668 (D): -0.174 0.057 -1.040 -1.946 -2.884 0.024 RESID 669 (M): 1.193 -0.070 -3.366 -2.282 -0.362 0.303 RESID 670 (R): 6.033 0.021 -0.912 -1.931 -2.463 0.447 RESID 671 (K): 1.939 -0.128 -2.138 -1.085 -3.141 0.681 RESID 672 (S): -0.936 -0.011 -3.445 -2.532 -2.935 -0.658 RESID 673 (G): -0.248 ----- -3.640 -2.150 ----- -0.263 RESID 674 (I): -4.196 0.029 -1.789 -3.094 -1.941 -0.321 RESID 675 (I): -4.722 1.015 -2.962 -2.960 -1.960 -0.290 RESID 676 (Y): 1.857 -0.037 -3.621 -2.832 -2.810 0.810 RESID 677 (E): 0.522 -0.436 -3.650 -2.164 -2.453 0.321 RESID 678 (A): 2.665 -0.259 -2.009 -2.367 -3.309 -0.866 RESID 679 (K): 0.029 -0.316 ----- -1.799 -3.056 0.478 RESID 680 (P): ----- -0.839 -1.905 -2.041 -2.968 ----- RESID 681 (E): 2.033 -0.982 -1.500 -1.956 -7.523 1.479 RESID 682 (C): -0.904 -0.026 -1.268 -3.479 16.956 -0.940 RESID 683 (Y): 0.915 -0.117 -1.521 1.920 0.107 -0.123 RESID 684 (K): -3.542 -0.412 -3.539 -1.209 -1.626 -0.516 RESID 685 (K): -0.353 0.362 -2.785 -1.323 -1.788 0.558 DATA CS_STAT_INFO N RMS: 2.076 ppm Count: 81 Average Difference: 0.111 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 90 Average Difference: 0.025 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 2.854 ppm Count: 82 Average Difference: 2.707 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 2.837 ppm Count: 85 Average Difference: 2.601 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 3.423 ppm Count: 80 Average Difference: 2.036 +/- 2.768 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 81 Average Difference: 0.059 +/- 0.483 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.419 0.056 RESID 601 (S): CA 55.508 55.508 59.372 -3.864 RESID 601 (S): CB 61.220 61.220 63.239 -2.019 RESID 602 (H): HA 4.616 4.616 4.695 -0.079 RESID 602 (H): C 172.320 172.320 173.443 -1.123 RESID 602 (H): CA 53.854 53.854 55.797 -1.942 RESID 602 (H): CB 28.083 28.083 32.260 -4.177 RESID 603 (M): N 121.862 121.862 120.155 1.707 RESID 603 (M): HA 4.425 4.425 4.772 -0.347 RESID 603 (M): C 173.948 173.948 177.016 -3.068 RESID 603 (M): CA 53.108 53.108 53.882 -0.774 RESID 603 (M): CB 30.049 30.049 34.442 -4.393 RESID 603 (M): H 8.394 8.394 9.370 -0.976 RESID 604 (G): N 110.382 110.382 109.205 1.177 RESID 604 (G): C 171.590 171.590 173.789 -2.199 RESID 604 (G): CA 42.617 42.617 45.404 -2.787 RESID 604 (G): H 8.411 8.411 8.707 -0.296 RESID 605 (E): N 120.709 120.709 122.883 -2.174 RESID 605 (E): HA 4.307 4.307 4.660 -0.353 RESID 605 (E): C 174.220 174.220 175.797 -1.577 RESID 605 (E): CA 53.966 53.966 56.202 -2.236 RESID 605 (E): CB 27.611 27.611 32.416 -4.804 RESID 605 (E): H 8.282 8.282 8.292 -0.010 RESID 606 (S): N 116.679 116.679 116.654 0.025 RESID 606 (S): HA 4.405 4.405 4.666 -0.261 RESID 606 (S): C 172.455 172.455 173.551 -1.096 RESID 606 (S): CA 56.028 56.028 57.974 -1.946 RESID 606 (S): CB 61.039 61.039 64.793 -3.754 RESID 606 (S): H 8.420 8.420 8.556 -0.136 RESID 607 (G): N 110.716 110.716 109.397 1.319 RESID 607 (G): C 171.173 171.173 173.364 -2.191 RESID 607 (G): CA 42.641 42.641 45.720 -3.079 RESID 607 (G): H 8.386 8.386 8.574 -0.188 RESID 608 (K): N 120.785 120.785 120.816 -0.031 RESID 608 (K): HA 4.339 4.339 4.453 -0.114 RESID 608 (K): C 173.673 173.673 175.321 -1.648 RESID 608 (K): CA 53.365 53.365 55.641 -2.276 RESID 608 (K): CB 30.531 30.531 30.556 -0.025 RESID 608 (K): H 8.008 8.008 8.314 -0.306 RESID 609 (I): N 122.404 122.404 122.376 0.028 RESID 609 (I): HA 4.149 4.149 4.292 -0.143 RESID 609 (I): C 172.675 172.675 174.644 -1.969 RESID 609 (I): CA 58.003 58.003 61.045 -3.042 RESID 609 (I): CB 36.204 36.204 41.622 -5.418 RESID 609 (I): H 8.186 8.186 7.904 0.282 RESID 610 (D): N 125.357 125.357 126.856 -1.499 RESID 610 (D): HA 4.703 4.703 4.937 -0.234 RESID 610 (D): C 173.668 173.668 175.409 -1.741 RESID 610 (D): CA 50.702 50.702 52.728 -2.026 RESID 610 (D): CB 38.690 38.690 43.666 -4.976 RESID 610 (D): H 8.369 8.369 8.193 0.176 RESID 611 (I): N 122.494 122.494 121.853 0.641 RESID 611 (I): HA 3.909 3.909 4.101 -0.192 RESID 611 (I): C 173.618 173.618 178.027 -4.409 RESID 611 (I): CA 60.040 60.040 62.864 -2.824 RESID 611 (I): CB 35.798 35.798 37.453 -1.655 RESID 611 (I): H 8.284 8.284 8.221 0.063 RESID 612 (D): N 121.440 121.440 120.001 1.439 RESID 612 (D): HA 4.434 4.434 4.396 0.038 RESID 612 (D): C 175.129 175.129 178.272 -3.143 RESID 612 (D): CA 53.766 53.766 57.532 -3.767 RESID 612 (D): CB 38.138 38.138 39.258 -1.120 RESID 612 (D): H 8.279 8.279 8.538 -0.259 RESID 613 (T): N 114.422 114.422 112.643 1.779 RESID 613 (T): HA 4.106 4.106 4.117 -0.011 RESID 613 (T): C 173.338 173.338 175.249 -1.911 RESID 613 (T): CA 61.545 61.545 64.235 -2.690 RESID 613 (T): CB 66.267 66.267 68.522 -2.255 RESID 613 (T): H 7.866 7.866 8.168 -0.302 RESID 614 (I): N 121.654 121.654 118.621 3.033 RESID 614 (I): HA 4.029 4.029 4.093 -0.064 RESID 614 (I): C 174.471 174.471 177.028 -2.557 RESID 614 (I): CA 60.173 60.173 63.037 -2.864 RESID 614 (I): CB 35.815 35.815 39.380 -3.565 RESID 614 (I): H 7.819 7.819 7.356 0.463 RESID 615 (M): N 119.713 119.713 119.133 0.580 RESID 615 (M): HA 4.478 4.478 4.651 -0.173 RESID 615 (M): C 174.075 174.075 177.812 -3.737 RESID 615 (M): CA 52.764 52.764 57.501 -4.737 RESID 615 (M): CB 29.337 29.337 32.200 -2.863 RESID 615 (M): H 8.188 8.188 8.375 -0.187 RESID 616 (T): N 114.770 114.770 115.057 -0.287 RESID 616 (T): HA 4.099 4.099 4.126 -0.027 RESID 616 (T): C 172.535 172.535 176.151 -3.616 RESID 616 (T): CA 61.112 61.112 65.364 -4.252 RESID 616 (T): CB 66.617 66.617 69.177 -2.560 RESID 616 (T): H 7.722 7.722 8.026 -0.304 RESID 617 (G): N 111.384 111.384 106.404 4.980 RESID 617 (G): C 171.437 171.437 173.801 -2.364 RESID 617 (G): CA 42.442 42.442 45.081 -2.639 RESID 617 (G): H 8.431 8.431 7.840 0.592 RESID 618 (K): N 120.996 120.996 121.423 -0.427 RESID 618 (K): HA 4.667 4.667 4.855 -0.188 RESID 618 (K): CA 50.828 50.828 52.867 -2.039 RESID 618 (K): CB 29.477 29.477 34.624 -5.147 RESID 618 (K): H 7.821 7.821 8.087 -0.266 RESID 619 (P): HA 4.469 4.469 4.526 -0.057 RESID 619 (P): C 174.453 174.453 178.471 -4.018 RESID 619 (P): CA 60.192 60.192 62.374 -2.182 RESID 619 (P): CB 29.580 29.580 32.791 -3.211 RESID 620 (K): N 123.464 123.464 120.694 2.770 RESID 620 (K): HA 4.046 4.046 3.854 0.192 RESID 620 (K): C 174.895 174.895 178.451 -3.556 RESID 620 (K): CA 56.289 56.289 60.656 -4.367 RESID 620 (K): CB 30.454 30.454 31.788 -1.334 RESID 620 (K): H 8.728 8.728 8.614 0.114 RESID 621 (S): N 113.921 113.921 112.362 1.559 RESID 621 (S): HA 4.336 4.336 4.446 -0.110 RESID 621 (S): C 173.149 173.149 176.200 -3.051 RESID 621 (S): CA 56.691 56.691 60.910 -4.220 RESID 621 (S): CB 60.689 60.689 62.600 -1.911 RESID 621 (S): H 8.531 8.531 8.291 0.240 RESID 622 (A): N 124.177 124.177 126.299 -2.122 RESID 622 (A): HA 4.168 4.168 3.988 0.180 RESID 622 (A): C 176.804 176.804 178.910 -2.106 RESID 622 (A): CA 52.368 52.368 55.353 -2.985 RESID 622 (A): CB 15.854 15.854 18.671 -2.817 RESID 622 (A): H 7.835 7.835 7.944 -0.109 RESID 623 (R): N 118.263 118.263 119.289 -1.026 RESID 623 (R): HA 3.950 3.950 3.981 -0.031 RESID 623 (R): C 175.683 175.683 178.205 -2.522 RESID 623 (R): CA 57.163 57.163 59.074 -1.911 RESID 623 (R): CB 27.451 27.451 29.631 -2.180 RESID 623 (R): H 8.148 8.148 7.706 0.442 RESID 624 (E): N 117.953 117.953 120.967 -3.014 RESID 624 (E): HA 3.968 3.968 3.898 0.070 RESID 624 (E): C 177.204 177.204 178.572 -1.368 RESID 624 (E): CA 56.857 56.857 59.888 -3.031 RESID 624 (E): CB 26.967 26.967 29.491 -2.523 RESID 624 (E): H 8.143 8.143 8.595 -0.452 RESID 625 (K): N 119.222 119.222 118.383 0.839 RESID 625 (K): HA 3.857 3.857 4.085 -0.228 RESID 625 (K): C 175.480 175.480 179.524 -4.044 RESID 625 (K): CA 57.487 57.487 59.029 -1.542 RESID 625 (K): CB 30.663 30.663 32.624 -1.961 RESID 625 (K): H 7.772 7.772 7.852 -0.080 RESID 626 (M): N 117.883 117.883 119.666 -1.783 RESID 626 (M): HA 3.807 3.807 4.069 -0.262 RESID 626 (M): C 175.278 175.278 178.052 -2.774 RESID 626 (M): CA 57.782 57.782 59.660 -1.879 RESID 626 (M): CB 30.657 30.657 32.739 -2.082 RESID 626 (M): H 8.367 8.367 8.710 -0.343 RESID 627 (M): N 116.185 116.185 117.936 -1.751 RESID 627 (M): HA 4.152 4.152 4.050 0.102 RESID 627 (M): C 176.393 176.393 178.299 -1.906 RESID 627 (M): CA 55.359 55.359 57.657 -2.298 RESID 627 (M): CB 28.803 28.803 31.047 -2.244 RESID 627 (M): H 8.197 8.197 8.645 -0.448 RESID 628 (K): N 119.859 119.859 120.743 -0.884 RESID 628 (K): HA 4.200 4.200 4.338 -0.138 RESID 628 (K): C 175.885 175.885 179.471 -3.586 RESID 628 (K): CA 55.077 55.077 58.887 -3.810 RESID 628 (K): CB 28.531 28.531 31.937 -3.406 RESID 628 (K): H 7.700 7.700 7.494 0.206 RESID 629 (I): N 119.001 119.001 119.578 -0.577 RESID 629 (I): HA 3.548 3.548 3.654 -0.106 RESID 629 (I): C 174.891 174.891 177.947 -3.056 RESID 629 (I): CA 62.265 62.265 66.020 -3.755 RESID 629 (I): CB 33.849 33.849 37.915 -4.066 RESID 629 (I): H 7.970 7.970 8.060 -0.090 RESID 630 (I): N 120.737 120.737 117.692 3.045 RESID 630 (I): HA 3.467 3.467 3.621 -0.154 RESID 630 (I): C 173.875 173.875 177.703 -3.828 RESID 630 (I): CA 62.754 62.754 64.831 -2.077 RESID 630 (I): CB 34.277 34.277 36.860 -2.583 RESID 630 (I): H 8.213 8.213 8.098 0.115 RESID 631 (E): N 119.546 119.546 121.950 -2.404 RESID 631 (E): HA 4.065 4.065 4.309 -0.244 RESID 631 (E): C 177.300 177.300 179.422 -2.122 RESID 631 (E): CA 56.980 56.980 59.498 -2.518 RESID 631 (E): CB 26.993 26.993 29.693 -2.700 RESID 631 (E): H 7.742 7.742 8.176 -0.434 RESID 632 (I): N 121.547 121.547 120.670 0.877 RESID 632 (I): HA 3.683 3.683 3.669 0.014 RESID 632 (I): C 175.454 175.454 178.151 -2.697 RESID 632 (I): CA 62.656 62.656 65.612 -2.956 RESID 632 (I): CB 35.830 35.830 37.714 -1.884 RESID 632 (I): H 8.013 8.013 8.048 -0.035 RESID 633 (I): N 121.605 121.605 120.862 0.743 RESID 633 (I): HA 3.335 3.335 3.598 -0.263 RESID 633 (I): C 174.558 174.558 177.917 -3.359 RESID 633 (I): CA 63.919 63.919 65.440 -1.521 RESID 633 (I): CB 35.284 35.284 36.843 -1.559 RESID 633 (I): H 8.594 8.594 8.383 0.211 RESID 634 (D): N 118.706 118.706 120.123 -1.417 RESID 634 (D): HA 4.435 4.435 4.333 0.102 RESID 634 (D): C 176.574 176.574 178.585 -2.011 RESID 634 (D): CA 54.571 54.571 57.612 -3.041 RESID 634 (D): CB 37.914 37.914 40.172 -2.258 RESID 634 (D): H 8.724 8.724 8.592 0.132 RESID 635 (S): N 114.064 114.064 114.624 -0.560 RESID 635 (S): HA 4.232 4.232 4.274 -0.042 RESID 635 (S): C 174.487 174.487 176.296 -1.809 RESID 635 (S): CA 58.540 58.540 61.012 -2.472 RESID 635 (S): CB 60.319 60.319 63.269 -2.950 RESID 635 (S): H 7.992 7.992 8.050 -0.058 RESID 636 (L): N 122.493 122.493 121.494 0.999 RESID 636 (L): HA 4.254 4.254 4.137 0.117 RESID 636 (L): C 176.194 176.194 178.727 -2.533 RESID 636 (L): CA 54.095 54.095 57.877 -3.782 RESID 636 (L): CB 39.706 39.706 41.558 -1.852 RESID 636 (L): H 8.169 8.169 8.150 0.019 RESID 637 (A): N 121.891 121.891 122.598 -0.707 RESID 637 (A): HA 4.089 4.089 4.092 -0.003 RESID 637 (A): C 175.131 175.131 180.135 -5.004 RESID 637 (A): CA 50.336 50.336 54.768 -4.432 RESID 637 (A): CB 15.488 15.488 18.291 -2.803 RESID 637 (A): H 8.482 8.482 8.588 -0.106 RESID 638 (V): N 117.140 117.140 116.811 0.329 RESID 638 (V): HA 3.935 3.935 3.896 0.039 RESID 638 (V): C 174.712 174.712 176.564 -1.852 RESID 638 (V): CA 62.001 62.001 64.414 -2.413 RESID 638 (V): CB 29.351 29.351 32.101 -2.750 RESID 638 (V): H 7.291 7.291 8.517 -1.226 RESID 639 (S): N 114.143 114.143 113.962 0.181 RESID 639 (S): HA 4.481 4.481 4.658 -0.177 RESID 639 (S): C 172.122 172.122 173.246 -1.124 RESID 639 (S): CA 56.002 56.002 58.267 -2.265 RESID 639 (S): CB 60.921 60.921 63.704 -2.783 RESID 639 (S): H 7.918 7.918 7.952 -0.033 RESID 640 (S): N 115.370 115.370 116.126 -0.756 RESID 640 (S): HA 4.711 4.711 4.683 0.028 RESID 640 (S): C 171.185 171.185 173.881 -2.696 RESID 640 (S): CA 55.009 55.009 56.997 -1.988 RESID 640 (S): CB 61.974 61.974 64.587 -2.613 RESID 640 (S): H 7.765 7.765 7.405 0.360 RESID 641 (E): N 119.994 119.994 120.564 -0.570 RESID 641 (E): HA 4.044 4.044 4.147 -0.103 RESID 641 (E): C 173.167 173.167 176.213 -3.046 RESID 641 (E): CA 56.651 56.651 59.026 -2.375 RESID 641 (E): CB 27.484 27.484 29.944 -2.460 RESID 641 (E): H 8.363 8.363 8.765 -0.402 RESID 642 (C): N 110.257 110.257 112.777 -2.520 RESID 642 (C): HA 4.459 4.459 4.905 -0.446 RESID 642 (C): C 168.058 168.058 172.791 -4.733 RESID 642 (C): CA 50.946 50.946 56.984 -6.038 RESID 642 (C): CB 41.361 41.361 31.140 10.221 RESID 642 (C): H 7.881 7.881 7.717 0.164 RESID 643 (A): N 123.922 123.922 123.766 0.156 RESID 643 (A): HA 4.638 4.638 4.557 0.081 RESID 643 (A): C 172.517 172.517 176.413 -3.896 RESID 643 (A): CA 47.620 47.620 50.957 -3.337 RESID 643 (A): CB 19.444 19.444 18.650 0.794 RESID 643 (A): H 9.787 9.787 9.090 0.697 RESID 644 (K): N 128.479 128.479 126.425 2.054 RESID 644 (K): HA 4.511 4.511 4.357 0.154 RESID 644 (K): C 176.945 176.945 177.777 -0.832 RESID 644 (K): CA 54.338 54.338 56.431 -2.093 RESID 644 (K): CB 29.942 29.942 31.454 -1.512 RESID 644 (K): H 9.809 9.809 8.518 1.291 RESID 645 (V): N 124.257 124.257 126.768 -2.511 RESID 645 (V): HA 3.648 3.648 3.619 0.029 RESID 645 (V): C 173.996 173.996 177.327 -3.331 RESID 645 (V): CA 64.862 64.862 67.415 -2.553 RESID 645 (V): CB 29.201 29.201 31.399 -2.198 RESID 645 (V): H 8.458 8.458 9.051 -0.593 RESID 646 (K): N 117.598 117.598 120.365 -2.767 RESID 646 (K): HA 4.007 4.007 3.888 0.119 RESID 646 (K): C 176.047 176.047 178.484 -2.437 RESID 646 (K): CA 57.245 57.245 60.342 -3.097 RESID 646 (K): CB 29.398 29.398 32.105 -2.707 RESID 646 (K): H 8.706 8.706 8.414 0.292 RESID 647 (D): N 119.229 119.229 119.859 -0.630 RESID 647 (D): HA 4.618 4.618 4.440 0.178 RESID 647 (D): C 175.211 175.211 178.722 -3.511 RESID 647 (D): CA 54.323 54.323 57.641 -3.318 RESID 647 (D): CB 38.738 38.738 40.484 -1.746 RESID 647 (D): H 7.012 7.012 7.857 -0.845 RESID 648 (I): N 121.939 121.939 120.706 1.233 RESID 648 (I): HA 3.381 3.381 3.558 -0.177 RESID 648 (I): C 175.243 175.243 177.853 -2.610 RESID 648 (I): CA 63.041 63.041 65.620 -2.579 RESID 648 (I): CB 35.962 35.962 37.740 -1.778 RESID 648 (I): H 8.152 8.152 7.529 0.623 RESID 649 (L): N 117.310 117.310 120.009 -2.699 RESID 649 (L): HA 3.873 3.873 3.842 0.031 RESID 649 (L): C 176.439 176.439 178.942 -2.503 RESID 649 (L): CA 55.885 55.885 58.516 -2.631 RESID 649 (L): CB 39.306 39.306 41.352 -2.046 RESID 649 (L): H 8.638 8.638 8.718 -0.080 RESID 650 (K): N 118.810 118.810 119.621 -0.811 RESID 650 (K): HA 4.046 4.046 3.919 0.127 RESID 650 (K): C 176.801 176.801 178.903 -2.102 RESID 650 (K): CA 57.051 57.051 59.723 -2.672 RESID 650 (K): CB 30.064 30.064 32.140 -2.076 RESID 650 (K): H 7.296 7.296 7.916 -0.620 RESID 651 (E): N 117.713 117.713 119.287 -1.574 RESID 651 (E): HA 4.108 4.108 4.064 0.044 RESID 651 (E): C 176.903 176.903 178.903 -2.000 RESID 651 (E): CA 55.810 55.810 59.360 -3.550 RESID 651 (E): CB 27.448 27.448 29.685 -2.237 RESID 651 (E): H 8.036 8.036 8.165 -0.129 RESID 652 (A): N 121.206 121.206 121.209 -0.003 RESID 652 (A): HA 3.998 3.998 4.128 -0.130 RESID 652 (A): C 176.766 176.766 179.958 -3.192 RESID 652 (A): CA 51.734 51.734 55.069 -3.336 RESID 652 (A): CB 15.316 15.316 18.302 -2.986 RESID 652 (A): H 8.973 8.973 8.536 0.437 RESID 653 (Q): N 117.768 117.768 118.059 -0.291 RESID 653 (Q): HA 4.477 4.477 4.349 0.128 RESID 653 (Q): C 177.388 177.388 178.930 -1.542 RESID 653 (Q): CA 56.060 56.060 58.779 -2.719 RESID 653 (Q): CB 26.769 26.769 28.582 -1.813 RESID 653 (Q): H 8.059 8.059 8.276 -0.217 RESID 654 (Q): N 117.979 117.979 118.507 -0.528 RESID 654 (Q): HA 4.177 4.177 4.155 0.022 RESID 654 (Q): C 174.834 174.834 178.345 -3.511 RESID 654 (Q): CA 55.418 55.418 58.268 -2.850 RESID 654 (Q): CB 25.977 25.977 28.585 -2.608 RESID 654 (Q): H 7.495 7.495 7.954 -0.459 RESID 655 (V): N 110.080 110.080 113.530 -3.450 RESID 655 (V): HA 4.527 4.527 4.082 0.445 RESID 655 (V): C 173.369 173.369 176.964 -3.595 RESID 655 (V): CA 58.067 58.067 63.620 -5.553 RESID 655 (V): CB 28.184 28.184 32.084 -3.900 RESID 655 (V): H 7.197 7.197 8.067 -0.870 RESID 656 (G): N 107.089 107.089 107.578 -0.489 RESID 656 (G): C 171.639 171.639 174.357 -2.718 RESID 656 (G): CA 43.311 43.311 44.847 -1.536 RESID 656 (G): H 7.541 7.541 7.961 -0.420 RESID 657 (I): N 121.266 121.266 121.365 -0.099 RESID 657 (I): HA 4.134 4.134 4.167 -0.033 RESID 657 (I): C 171.885 171.885 175.514 -3.629 RESID 657 (I): CA 58.230 58.230 61.440 -3.210 RESID 657 (I): CB 35.191 35.191 39.164 -3.974 RESID 657 (I): H 7.633 7.633 8.508 -0.875 RESID 658 (E): N 127.252 127.252 123.361 3.891 RESID 658 (E): HA 4.203 4.203 4.782 -0.579 RESID 658 (E): C 175.316 175.316 177.959 -2.643 RESID 658 (E): CA 54.360 54.360 55.428 -1.068 RESID 658 (E): CB 27.610 27.610 31.575 -3.965 RESID 658 (E): H 8.690 8.690 8.331 0.359 RESID 659 (K): N 124.533 124.533 126.013 -1.480 RESID 659 (K): HA 3.788 3.788 3.885 -0.097 RESID 659 (K): C 175.170 175.170 178.495 -3.325 RESID 659 (K): CA 58.171 58.171 60.024 -1.853 RESID 659 (K): CB 30.117 30.117 32.023 -1.906 RESID 659 (K): H 8.706 8.706 9.345 -0.639 RESID 660 (S): N 113.137 113.137 114.996 -1.859 RESID 660 (S): HA 4.273 4.273 4.290 -0.017 RESID 660 (S): C 173.939 173.939 176.515 -2.576 RESID 660 (S): CA 58.350 58.350 60.547 -2.197 RESID 660 (S): CB 59.504 59.504 62.799 -3.295 RESID 660 (S): H 8.777 8.777 8.602 0.175 RESID 661 (N): N 119.986 119.986 120.180 -0.194 RESID 661 (N): HA 4.706 4.706 4.454 0.252 RESID 661 (N): C 174.516 174.516 177.776 -3.260 RESID 661 (N): CA 52.048 52.048 56.651 -4.604 RESID 661 (N): CB 36.743 36.743 38.575 -1.832 RESID 661 (N): H 7.486 7.486 8.839 -1.353 RESID 662 (I): N 120.639 120.639 120.709 -0.070 RESID 662 (I): HA 3.446 3.446 3.733 -0.287 RESID 662 (I): C 174.252 174.252 177.590 -3.338 RESID 662 (I): CA 62.606 62.606 65.211 -2.605 RESID 662 (I): CB 34.423 34.423 37.977 -3.554 RESID 662 (I): H 7.999 7.999 8.141 -0.142 RESID 663 (E): N 117.706 117.706 120.749 -3.043 RESID 663 (E): HA 3.790 3.790 3.931 -0.141 RESID 663 (E): C 176.509 176.509 178.994 -2.485 RESID 663 (E): CA 57.708 57.708 60.505 -2.797 RESID 663 (E): CB 26.755 26.755 29.519 -2.764 RESID 663 (E): H 8.190 8.190 8.341 -0.151 RESID 664 (K): N 119.586 119.586 120.304 -0.718 RESID 664 (K): HA 4.053 4.053 4.142 -0.089 RESID 664 (K): C 175.941 175.941 178.819 -2.878 RESID 664 (K): CA 56.581 56.581 58.897 -2.316 RESID 664 (K): CB 29.823 29.823 31.755 -1.932 RESID 664 (K): H 7.590 7.590 8.546 -0.956 RESID 665 (L): N 119.756 119.756 121.314 -1.558 RESID 665 (L): HA 4.080 4.080 4.016 0.064 RESID 665 (L): C 176.700 176.700 178.743 -2.043 RESID 665 (L): CA 55.385 55.385 57.999 -2.614 RESID 665 (L): CB 39.192 39.192 41.805 -2.613 RESID 665 (L): H 8.075 8.075 8.093 -0.018 RESID 666 (L): N 118.788 118.788 119.157 -0.369 RESID 666 (L): HA 3.764 3.764 3.617 0.147 RESID 666 (L): C 176.484 176.484 178.855 -2.371 RESID 666 (L): CA 55.658 55.658 58.378 -2.720 RESID 666 (L): CB 38.611 38.611 41.150 -2.539 RESID 666 (L): H 8.550 8.550 8.665 -0.115 RESID 667 (T): N 115.244 115.244 115.959 -0.715 RESID 667 (T): HA 3.839 3.839 3.889 -0.050 RESID 667 (T): C 173.740 173.740 176.067 -2.327 RESID 667 (T): CA 64.378 64.378 67.694 -3.316 RESID 667 (T): CB 65.748 65.748 68.441 -2.693 RESID 667 (T): H 7.662 7.662 8.072 -0.410 RESID 668 (D): N 122.862 122.862 122.444 0.418 RESID 668 (D): HA 4.383 4.383 4.305 0.078 RESID 668 (D): C 177.192 177.192 178.405 -1.213 RESID 668 (D): CA 55.131 55.131 57.508 -2.377 RESID 668 (D): CB 37.886 37.886 40.971 -3.084 RESID 668 (D): H 8.291 8.291 8.212 0.079 RESID 669 (M): N 119.640 119.640 119.027 0.613 RESID 669 (M): HA 3.917 3.917 4.013 -0.096 RESID 669 (M): C 175.414 175.414 178.597 -3.183 RESID 669 (M): CA 57.234 57.234 59.621 -2.387 RESID 669 (M): CB 32.088 32.088 32.423 -0.335 RESID 669 (M): H 8.809 8.809 8.309 0.500 RESID 670 (R): N 122.614 122.614 118.166 4.448 RESID 670 (R): HA 4.517 4.517 4.590 -0.073 RESID 670 (R): C 177.928 177.928 178.993 -1.065 RESID 670 (R): CA 56.222 56.222 58.388 -2.166 RESID 670 (R): CB 27.304 27.304 29.850 -2.546 RESID 670 (R): H 8.450 8.450 8.484 -0.034 RESID 671 (K): N 121.976 121.976 119.672 2.304 RESID 671 (K): HA 4.113 4.113 4.179 -0.066 RESID 671 (K): C 176.143 176.143 178.266 -2.123 RESID 671 (K): CA 57.086 57.086 58.524 -1.438 RESID 671 (K): CB 29.504 29.504 32.644 -3.140 RESID 671 (K): H 8.609 8.609 8.176 0.433 RESID 672 (S): N 111.655 111.655 112.847 -1.192 RESID 672 (S): HA 4.469 4.469 4.430 0.039 RESID 672 (S): C 171.692 171.692 175.317 -3.625 RESID 672 (S): CA 56.790 56.790 58.781 -1.991 RESID 672 (S): CB 61.343 61.343 64.082 -2.739 RESID 672 (S): H 7.884 7.884 7.944 -0.061 RESID 673 (G): N 108.029 108.029 108.841 -0.812 RESID 673 (G): C 171.492 171.492 174.709 -3.217 RESID 673 (G): CA 43.275 43.275 45.602 -2.327 RESID 673 (G): H 7.774 7.774 8.046 -0.272 RESID 674 (I): N 116.193 116.193 119.109 -2.916 RESID 674 (I): HA 4.101 4.101 4.085 0.016 RESID 674 (I): C 173.980 173.980 175.936 -1.956 RESID 674 (I): CA 60.242 60.242 63.030 -2.788 RESID 674 (I): CB 36.804 36.804 38.878 -2.074 RESID 674 (I): H 8.026 8.026 8.294 -0.268 RESID 675 (I): N 108.928 108.928 113.655 -4.727 RESID 675 (I): HA 5.358 5.358 5.082 0.276 RESID 675 (I): C 170.797 170.797 174.005 -3.208 RESID 675 (I): CA 56.024 56.024 58.764 -2.740 RESID 675 (I): CB 39.486 39.486 42.299 -2.813 RESID 675 (I): H 7.120 7.120 7.380 -0.260 RESID 676 (Y): N 118.062 118.062 115.849 2.213 RESID 676 (Y): HA 4.995 4.995 5.118 -0.123 RESID 676 (Y): C 170.020 170.020 173.649 -3.629 RESID 676 (Y): CA 52.893 52.893 55.940 -3.047 RESID 676 (Y): CB 38.516 38.516 41.240 -2.724 RESID 676 (Y): H 9.380 9.380 9.103 0.277 RESID 677 (E): N 123.578 123.578 122.916 0.662 RESID 677 (E): HA 3.826 3.826 3.781 0.045 RESID 677 (E): C 172.146 172.146 175.637 -3.491 RESID 677 (E): CA 52.476 52.476 55.011 -2.535 RESID 677 (E): CB 26.612 26.612 28.314 -1.702 RESID 677 (E): H 8.951 8.951 9.125 -0.174 RESID 678 (A): N 133.220 133.220 127.782 5.438 RESID 678 (A): HA 4.041 4.041 4.193 -0.152 RESID 678 (A): C 175.219 175.219 177.874 -2.655 RESID 678 (A): CA 51.601 51.601 54.034 -2.433 RESID 678 (A): CB 16.599 16.599 19.022 -2.423 RESID 678 (A): H 7.912 7.912 7.835 0.078 RESID 679 (K): N 115.687 115.687 116.954 -1.267 RESID 679 (K): HA 4.435 4.435 4.720 -0.285 RESID 679 (K): CA 51.016 51.016 52.931 -1.915 RESID 679 (K): CB 30.995 30.995 33.887 -2.892 RESID 679 (K): H 8.215 8.215 7.673 0.542 RESID 680 (P): HA 4.019 4.019 4.276 -0.257 RESID 680 (P): C 174.504 174.504 177.829 -3.325 RESID 680 (P): CA 62.518 62.518 63.765 -1.247 RESID 680 (P): CB 28.315 28.315 31.848 -3.533 RESID 681 (E): N 118.851 118.851 120.607 -1.756 RESID 681 (E): HA 3.438 3.438 3.766 -0.328 RESID 681 (E): C 172.890 172.890 175.100 -2.210 RESID 681 (E): CA 54.481 54.481 58.144 -3.663 RESID 681 (E): CB 24.789 24.789 29.331 -4.542 RESID 681 (E): H 10.003 10.003 9.541 0.462 RESID 682 (C): N 120.934 120.934 116.939 3.995 RESID 682 (C): HA 5.027 5.027 4.999 0.028 RESID 682 (C): C 171.905 171.905 173.722 -1.817 RESID 682 (C): CA 54.244 54.244 57.876 -3.632 RESID 682 (C): CB 45.295 45.295 28.813 16.482 RESID 682 (C): H 7.860 7.860 8.071 -0.211 RESID 683 (Y): N 126.183 126.183 124.449 1.734 RESID 683 (Y): HA 5.224 5.224 5.124 0.100 RESID 683 (Y): C 173.008 173.008 175.704 -2.696 RESID 683 (Y): CA 56.568 56.568 57.913 -1.345 RESID 683 (Y): CB 40.952 40.952 40.790 0.162 RESID 683 (Y): H 9.297 9.297 9.130 0.167 RESID 684 (K): N 118.604 118.604 117.489 1.115 RESID 684 (K): HA 4.437 4.437 4.657 -0.220 RESID 684 (K): C 171.628 171.628 174.917 -3.289 RESID 684 (K): CA 52.303 52.303 53.390 -1.087 RESID 684 (K): CB 34.677 34.677 36.715 -2.038 RESID 684 (K): H 8.630 8.630 8.658 -0.028 RESID 685 (K): N 122.869 122.869 123.263 -0.394 RESID 685 (K): HA 4.644 4.644 4.253 0.391 RESID 685 (K): C 173.337 173.337 176.310 -2.973 RESID 685 (K): CA 54.253 54.253 57.108 -2.855 RESID 685 (K): CB 30.927 30.927 32.863 -1.936 RESID 685 (K): H 8.969 8.969 8.537 0.432 N HA C CA CB H RESID 602 (H): ----- -0.079 -1.123 -1.942 -4.177 ----- RESID 603 (M): 1.707 -0.347 -3.068 -0.774 -4.393 -0.976 RESID 604 (G): 1.177 ----- -2.199 -2.787 ----- -0.296 RESID 605 (E): -2.174 -0.353 -1.577 -2.236 -4.804 -0.010 RESID 606 (S): 0.025 -0.261 -1.096 -1.946 -3.754 -0.136 RESID 607 (G): 1.319 ----- -2.191 -3.079 ----- -0.188 RESID 608 (K): -0.031 -0.114 -1.648 -2.276 -0.025 -0.306 RESID 609 (I): 0.028 -0.143 -1.969 -3.042 -5.418 0.282 RESID 610 (D): -1.499 -0.234 -1.741 -2.026 -4.976 0.176 RESID 611 (I): 0.641 -0.192 -4.409 -2.824 -1.655 0.063 RESID 612 (D): 1.439 0.038 -3.143 -3.767 -1.120 -0.259 RESID 613 (T): 1.779 -0.011 -1.911 -2.690 -2.255 -0.302 RESID 614 (I): 3.033 -0.064 -2.557 -2.864 -3.565 0.463 RESID 615 (M): 0.580 -0.173 -3.737 -4.737 -2.863 -0.187 RESID 616 (T): -0.287 -0.027 -3.616 -4.252 -2.560 -0.304 RESID 617 (G): 4.980 ----- -2.364 -2.639 ----- 0.592 RESID 618 (K): -0.427 -0.188 ----- -2.039 -5.147 -0.266 RESID 619 (P): ----- -0.057 -4.018 -2.182 -3.211 ----- RESID 620 (K): 2.770 0.192 -3.556 -4.367 -1.334 0.114 RESID 621 (S): 1.559 -0.110 -3.051 -4.220 -1.911 0.240 RESID 622 (A): -2.122 0.180 -2.106 -2.985 -2.817 -0.109 RESID 623 (R): -1.026 -0.031 -2.522 -1.911 -2.180 0.442 RESID 624 (E): -3.014 0.070 -1.368 -3.031 -2.523 -0.452 RESID 625 (K): 0.839 -0.228 -4.044 -1.542 -1.961 -0.080 RESID 626 (M): -1.783 -0.262 -2.774 -1.879 -2.082 -0.343 RESID 627 (M): -1.751 0.102 -1.906 -2.298 -2.244 -0.448 RESID 628 (K): -0.884 -0.138 -3.586 -3.810 -3.406 0.206 RESID 629 (I): -0.577 -0.106 -3.056 -3.755 -4.066 -0.090 RESID 630 (I): 3.045 -0.154 -3.828 -2.077 -2.583 0.115 RESID 631 (E): -2.404 -0.244 -2.122 -2.518 -2.700 -0.434 RESID 632 (I): 0.877 0.014 -2.697 -2.956 -1.884 -0.035 RESID 633 (I): 0.743 -0.263 -3.359 -1.521 -1.559 0.211 RESID 634 (D): -1.417 0.102 -2.011 -3.041 -2.258 0.132 RESID 635 (S): -0.560 -0.042 -1.809 -2.472 -2.950 -0.058 RESID 636 (L): 0.999 0.117 -2.533 -3.782 -1.852 0.019 RESID 637 (A): -0.707 -0.003 -5.004 -4.432 -2.803 -0.106 RESID 638 (V): 0.329 0.039 -1.852 -2.413 -2.750 -1.226 RESID 639 (S): 0.181 -0.177 -1.124 -2.265 -2.783 -0.033 RESID 640 (S): -0.756 0.028 -2.696 -1.988 -2.613 0.360 RESID 641 (E): -0.570 -0.103 -3.046 -2.375 -2.460 -0.402 RESID 642 (C): -2.520 -0.446 -4.733 -6.038 10.221 0.164 RESID 643 (A): 0.156 0.081 -3.896 -3.337 0.794 0.697 RESID 644 (K): 2.054 0.154 -0.832 -2.093 -1.512 1.291 RESID 645 (V): -2.511 0.029 -3.331 -2.553 -2.198 -0.593 RESID 646 (K): -2.767 0.119 -2.437 -3.097 -2.707 0.292 RESID 647 (D): -0.630 0.178 -3.511 -3.318 -1.746 -0.845 RESID 648 (I): 1.233 -0.177 -2.610 -2.579 -1.778 0.623 RESID 649 (L): -2.699 0.031 -2.503 -2.631 -2.046 -0.080 RESID 650 (K): -0.811 0.127 -2.102 -2.672 -2.076 -0.620 RESID 651 (E): -1.574 0.044 -2.000 -3.550 -2.237 -0.129 RESID 652 (A): -0.003 -0.130 -3.192 -3.336 -2.986 0.437 RESID 653 (Q): -0.291 0.128 -1.542 -2.719 -1.813 -0.217 RESID 654 (Q): -0.528 0.022 -3.511 -2.850 -2.608 -0.459 RESID 655 (V): -3.450 0.445 -3.595 -5.553 -3.900 -0.870 RESID 656 (G): -0.489 ----- -2.718 -1.536 ----- -0.420 RESID 657 (I): -0.099 -0.033 -3.629 -3.210 -3.974 -0.875 RESID 658 (E): 3.891 -0.579 -2.643 -1.068 -3.965 0.359 RESID 659 (K): -1.480 -0.097 -3.325 -1.853 -1.906 -0.639 RESID 660 (S): -1.859 -0.017 -2.576 -2.197 -3.295 0.175 RESID 661 (N): -0.194 0.252 -3.260 -4.604 -1.832 -1.353 RESID 662 (I): -0.070 -0.287 -3.338 -2.605 -3.554 -0.142 RESID 663 (E): -3.043 -0.141 -2.485 -2.797 -2.764 -0.151 RESID 664 (K): -0.718 -0.089 -2.878 -2.316 -1.932 -0.956 RESID 665 (L): -1.558 0.064 -2.043 -2.614 -2.613 -0.018 RESID 666 (L): -0.369 0.147 -2.371 -2.720 -2.539 -0.115 RESID 667 (T): -0.715 -0.050 -2.327 -3.316 -2.693 -0.410 RESID 668 (D): 0.418 0.078 -1.213 -2.377 -3.084 0.079 RESID 669 (M): 0.613 -0.096 -3.183 -2.387 -0.335 0.500 RESID 670 (R): 4.448 -0.073 -1.065 -2.166 -2.546 -0.034 RESID 671 (K): 2.304 -0.066 -2.123 -1.438 -3.140 0.433 RESID 672 (S): -1.192 0.039 -3.625 -1.991 -2.739 -0.061 RESID 673 (G): -0.812 ----- -3.217 -2.327 ----- -0.272 RESID 674 (I): -2.916 0.016 -1.956 -2.788 -2.074 -0.268 RESID 675 (I): -4.727 0.276 -3.208 -2.740 -2.813 -0.260 RESID 676 (Y): 2.213 -0.123 -3.629 -3.047 -2.724 0.277 RESID 677 (E): 0.662 0.045 -3.491 -2.535 -1.702 -0.174 RESID 678 (A): 5.438 -0.152 -2.655 -2.433 -2.423 0.078 RESID 679 (K): -1.267 -0.285 ----- -1.915 -2.892 0.542 RESID 680 (P): ----- -0.257 -3.325 -1.247 -3.533 ----- RESID 681 (E): -1.756 -0.328 -2.210 -3.663 -4.542 0.462 RESID 682 (C): 3.995 0.028 -1.817 -3.632 16.482 -0.211 RESID 683 (Y): 1.734 0.100 -2.696 -1.345 0.162 0.167 RESID 684 (K): 1.115 -0.220 -3.289 -1.087 -2.038 -0.028 RESID 685 (K): -0.394 0.391 -2.973 -2.855 -1.936 0.432 DATA CS_STAT_INFO N RMS: 1.953 ppm Count: 81 Average Difference: 0.063 +/- 1.964 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 90 Average Difference: 0.038 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 2.840 ppm Count: 82 Average Difference: 2.701 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 2.897 ppm Count: 85 Average Difference: 2.738 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 3.526 ppm Count: 80 Average Difference: 2.190 +/- 2.781 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 81 Average Difference: 0.084 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.838 -0.363 RESID 601 (S): CA 55.508 55.508 57.808 -2.300 RESID 601 (S): CB 61.220 61.220 65.058 -3.838 RESID 602 (H): HA 4.616 4.616 4.653 -0.037 RESID 602 (H): C 172.320 172.320 174.193 -1.873 RESID 602 (H): CA 53.854 53.854 56.787 -2.933 RESID 602 (H): CB 28.083 28.083 30.307 -2.224 RESID 603 (M): N 121.862 121.862 114.607 7.255 RESID 603 (M): HA 4.425 4.425 4.799 -0.374 RESID 603 (M): C 173.948 173.948 174.552 -0.604 RESID 603 (M): CA 53.108 53.108 54.980 -1.872 RESID 603 (M): CB 30.049 30.049 36.140 -6.091 RESID 603 (M): H 8.394 8.394 7.928 0.466 RESID 604 (G): N 110.382 110.382 107.857 2.525 RESID 604 (G): C 171.590 171.590 172.769 -1.179 RESID 604 (G): CA 42.617 42.617 44.671 -2.054 RESID 604 (G): H 8.411 8.411 8.748 -0.337 RESID 605 (E): N 120.709 120.709 119.315 1.394 RESID 605 (E): HA 4.307 4.307 4.692 -0.385 RESID 605 (E): C 174.220 174.220 175.685 -1.465 RESID 605 (E): CA 53.966 53.966 55.775 -1.809 RESID 605 (E): CB 27.611 27.611 32.616 -5.005 RESID 605 (E): H 8.282 8.282 8.731 -0.449 RESID 606 (S): N 116.679 116.679 115.818 0.861 RESID 606 (S): HA 4.405 4.405 4.766 -0.361 RESID 606 (S): C 172.455 172.455 174.275 -1.820 RESID 606 (S): CA 56.028 56.028 57.574 -1.546 RESID 606 (S): CB 61.039 61.039 64.022 -2.983 RESID 606 (S): H 8.420 8.420 8.637 -0.217 RESID 607 (G): N 110.716 110.716 109.115 1.601 RESID 607 (G): C 171.173 171.173 173.322 -2.149 RESID 607 (G): CA 42.641 42.641 44.872 -2.231 RESID 607 (G): H 8.386 8.386 8.305 0.081 RESID 608 (K): N 120.785 120.785 118.583 2.202 RESID 608 (K): HA 4.339 4.339 4.221 0.118 RESID 608 (K): C 173.673 173.673 175.326 -1.653 RESID 608 (K): CA 53.365 53.365 56.284 -2.919 RESID 608 (K): CB 30.531 30.531 32.452 -1.921 RESID 608 (K): H 8.008 8.008 8.002 0.006 RESID 609 (I): N 122.404 122.404 124.296 -1.892 RESID 609 (I): HA 4.149 4.149 4.236 -0.087 RESID 609 (I): C 172.675 172.675 174.535 -1.860 RESID 609 (I): CA 58.003 58.003 60.601 -2.598 RESID 609 (I): CB 36.204 36.204 39.135 -2.931 RESID 609 (I): H 8.186 8.186 8.191 -0.005 RESID 610 (D): N 125.357 125.357 123.245 2.112 RESID 610 (D): HA 4.703 4.703 4.824 -0.121 RESID 610 (D): C 173.668 173.668 175.367 -1.699 RESID 610 (D): CA 50.702 50.702 53.435 -2.733 RESID 610 (D): CB 38.690 38.690 42.699 -4.008 RESID 610 (D): H 8.369 8.369 8.001 0.368 RESID 611 (I): N 122.494 122.494 120.233 2.261 RESID 611 (I): HA 3.909 3.909 3.901 0.008 RESID 611 (I): C 173.618 173.618 177.225 -3.607 RESID 611 (I): CA 60.040 60.040 64.228 -4.188 RESID 611 (I): CB 35.798 35.798 38.225 -2.427 RESID 611 (I): H 8.284 8.284 8.302 -0.018 RESID 612 (D): N 121.440 121.440 119.544 1.896 RESID 612 (D): HA 4.434 4.434 4.386 0.048 RESID 612 (D): C 175.129 175.129 178.406 -3.277 RESID 612 (D): CA 53.766 53.766 58.299 -4.533 RESID 612 (D): CB 38.138 38.138 39.622 -1.484 RESID 612 (D): H 8.279 8.279 8.474 -0.195 RESID 613 (T): N 114.422 114.422 114.027 0.395 RESID 613 (T): HA 4.106 4.106 4.017 0.089 RESID 613 (T): C 173.338 173.338 175.710 -2.372 RESID 613 (T): CA 61.545 61.545 65.930 -4.385 RESID 613 (T): CB 66.267 66.267 68.620 -2.353 RESID 613 (T): H 7.866 7.866 8.404 -0.538 RESID 614 (I): N 121.654 121.654 118.929 2.725 RESID 614 (I): HA 4.029 4.029 3.921 0.108 RESID 614 (I): C 174.471 174.471 177.713 -3.242 RESID 614 (I): CA 60.173 60.173 64.188 -4.015 RESID 614 (I): CB 35.815 35.815 38.534 -2.719 RESID 614 (I): H 7.819 7.819 7.375 0.444 RESID 615 (M): N 119.713 119.713 118.509 1.204 RESID 615 (M): HA 4.478 4.478 4.503 -0.025 RESID 615 (M): C 174.075 174.075 178.430 -4.355 RESID 615 (M): CA 52.764 52.764 57.717 -4.953 RESID 615 (M): CB 29.337 29.337 31.729 -2.392 RESID 615 (M): H 8.188 8.188 8.473 -0.285 RESID 616 (T): N 114.770 114.770 114.866 -0.096 RESID 616 (T): HA 4.099 4.099 4.136 -0.037 RESID 616 (T): C 172.535 172.535 176.444 -3.909 RESID 616 (T): CA 61.112 61.112 66.077 -4.965 RESID 616 (T): CB 66.617 66.617 68.772 -2.155 RESID 616 (T): H 7.722 7.722 8.609 -0.887 RESID 617 (G): N 111.384 111.384 108.133 3.251 RESID 617 (G): C 171.437 171.437 174.459 -3.022 RESID 617 (G): CA 42.442 42.442 45.197 -2.755 RESID 617 (G): H 8.431 8.431 7.710 0.721 RESID 618 (K): N 120.996 120.996 121.799 -0.803 RESID 618 (K): HA 4.667 4.667 4.880 -0.213 RESID 618 (K): CA 50.828 50.828 52.119 -1.291 RESID 618 (K): CB 29.477 29.477 32.181 -2.704 RESID 618 (K): H 7.821 7.821 7.929 -0.108 RESID 619 (P): HA 4.469 4.469 4.126 0.343 RESID 619 (P): C 174.453 174.453 176.927 -2.474 RESID 619 (P): CA 60.192 60.192 65.256 -5.064 RESID 619 (P): CB 29.580 29.580 32.314 -2.734 RESID 620 (K): N 123.464 123.464 117.513 5.951 RESID 620 (K): HA 4.046 4.046 4.352 -0.306 RESID 620 (K): C 174.895 174.895 178.179 -3.284 RESID 620 (K): CA 56.289 56.289 55.487 0.802 RESID 620 (K): CB 30.454 30.454 33.349 -2.895 RESID 620 (K): H 8.728 8.728 7.576 1.152 RESID 621 (S): N 113.921 113.921 115.754 -1.833 RESID 621 (S): HA 4.336 4.336 4.277 0.059 RESID 621 (S): C 173.149 173.149 176.371 -3.222 RESID 621 (S): CA 56.691 56.691 61.293 -4.602 RESID 621 (S): CB 60.689 60.689 62.451 -1.762 RESID 621 (S): H 8.531 8.531 8.645 -0.114 RESID 622 (A): N 124.177 124.177 124.548 -0.371 RESID 622 (A): HA 4.168 4.168 4.021 0.147 RESID 622 (A): C 176.804 176.804 179.348 -2.544 RESID 622 (A): CA 52.368 52.368 55.223 -2.855 RESID 622 (A): CB 15.854 15.854 17.805 -1.951 RESID 622 (A): H 7.835 7.835 8.368 -0.533 RESID 623 (R): N 118.263 118.263 119.513 -1.250 RESID 623 (R): HA 3.950 3.950 4.019 -0.069 RESID 623 (R): C 175.683 175.683 178.425 -2.742 RESID 623 (R): CA 57.163 57.163 58.917 -1.754 RESID 623 (R): CB 27.451 27.451 29.391 -1.940 RESID 623 (R): H 8.148 8.148 7.997 0.151 RESID 624 (E): N 117.953 117.953 120.590 -2.637 RESID 624 (E): HA 3.968 3.968 4.035 -0.067 RESID 624 (E): C 177.204 177.204 178.777 -1.573 RESID 624 (E): CA 56.857 56.857 59.690 -2.833 RESID 624 (E): CB 26.967 26.967 29.384 -2.417 RESID 624 (E): H 8.143 8.143 8.362 -0.219 RESID 625 (K): N 119.222 119.222 118.888 0.334 RESID 625 (K): HA 3.857 3.857 4.157 -0.300 RESID 625 (K): C 175.480 175.480 179.214 -3.734 RESID 625 (K): CA 57.487 57.487 59.118 -1.631 RESID 625 (K): CB 30.663 30.663 32.712 -2.049 RESID 625 (K): H 7.772 7.772 7.935 -0.163 RESID 626 (M): N 117.883 117.883 119.674 -1.791 RESID 626 (M): HA 3.807 3.807 4.038 -0.231 RESID 626 (M): C 175.278 175.278 178.448 -3.170 RESID 626 (M): CA 57.782 57.782 59.588 -1.806 RESID 626 (M): CB 30.657 30.657 32.746 -2.089 RESID 626 (M): H 8.367 8.367 8.403 -0.036 RESID 627 (M): N 116.185 116.185 117.719 -1.534 RESID 627 (M): HA 4.152 4.152 4.112 0.040 RESID 627 (M): C 176.393 176.393 178.349 -1.956 RESID 627 (M): CA 55.359 55.359 57.572 -2.213 RESID 627 (M): CB 28.803 28.803 30.909 -2.106 RESID 627 (M): H 8.197 8.197 8.739 -0.542 RESID 628 (K): N 119.859 119.859 120.377 -0.518 RESID 628 (K): HA 4.200 4.200 4.260 -0.060 RESID 628 (K): C 175.885 175.885 179.652 -3.767 RESID 628 (K): CA 55.077 55.077 59.359 -4.282 RESID 628 (K): CB 28.531 28.531 32.325 -3.794 RESID 628 (K): H 7.700 7.700 7.572 0.128 RESID 629 (I): N 119.001 119.001 120.027 -1.026 RESID 629 (I): HA 3.548 3.548 3.645 -0.097 RESID 629 (I): C 174.891 174.891 177.954 -3.063 RESID 629 (I): CA 62.265 62.265 65.489 -3.224 RESID 629 (I): CB 33.849 33.849 37.976 -4.127 RESID 629 (I): H 7.970 7.970 8.232 -0.262 RESID 630 (I): N 120.737 120.737 117.573 3.164 RESID 630 (I): HA 3.467 3.467 3.629 -0.162 RESID 630 (I): C 173.875 173.875 177.719 -3.844 RESID 630 (I): CA 62.754 62.754 64.827 -2.073 RESID 630 (I): CB 34.277 34.277 36.927 -2.650 RESID 630 (I): H 8.213 8.213 8.105 0.108 RESID 631 (E): N 119.546 119.546 121.835 -2.289 RESID 631 (E): HA 4.065 4.065 4.296 -0.231 RESID 631 (E): C 177.300 177.300 179.462 -2.162 RESID 631 (E): CA 56.980 56.980 59.463 -2.483 RESID 631 (E): CB 26.993 26.993 29.670 -2.677 RESID 631 (E): H 7.742 7.742 8.304 -0.562 RESID 632 (I): N 121.547 121.547 120.736 0.811 RESID 632 (I): HA 3.683 3.683 3.651 0.032 RESID 632 (I): C 175.454 175.454 178.127 -2.673 RESID 632 (I): CA 62.656 62.656 65.633 -2.977 RESID 632 (I): CB 35.830 35.830 37.856 -2.026 RESID 632 (I): H 8.013 8.013 8.070 -0.057 RESID 633 (I): N 121.605 121.605 120.150 1.455 RESID 633 (I): HA 3.335 3.335 3.613 -0.278 RESID 633 (I): C 174.558 174.558 178.081 -3.523 RESID 633 (I): CA 63.919 63.919 65.353 -1.434 RESID 633 (I): CB 35.284 35.284 37.269 -1.985 RESID 633 (I): H 8.594 8.594 8.124 0.470 RESID 634 (D): N 118.706 118.706 120.022 -1.316 RESID 634 (D): HA 4.435 4.435 4.324 0.111 RESID 634 (D): C 176.574 176.574 178.196 -1.622 RESID 634 (D): CA 54.571 54.571 57.472 -2.901 RESID 634 (D): CB 37.914 37.914 40.185 -2.271 RESID 634 (D): H 8.724 8.724 8.663 0.061 RESID 635 (S): N 114.064 114.064 114.468 -0.404 RESID 635 (S): HA 4.232 4.232 4.353 -0.121 RESID 635 (S): C 174.487 174.487 175.697 -1.210 RESID 635 (S): CA 58.540 58.540 60.543 -2.003 RESID 635 (S): CB 60.319 60.319 63.079 -2.760 RESID 635 (S): H 7.992 7.992 8.023 -0.031 RESID 636 (L): N 122.493 122.493 121.007 1.486 RESID 636 (L): HA 4.254 4.254 4.447 -0.193 RESID 636 (L): C 176.194 176.194 178.422 -2.228 RESID 636 (L): CA 54.095 54.095 56.563 -2.468 RESID 636 (L): CB 39.706 39.706 41.994 -2.288 RESID 636 (L): H 8.169 8.169 8.003 0.166 RESID 637 (A): N 121.891 121.891 123.351 -1.460 RESID 637 (A): HA 4.089 4.089 4.357 -0.268 RESID 637 (A): C 175.131 175.131 180.578 -5.447 RESID 637 (A): CA 50.336 50.336 54.432 -4.096 RESID 637 (A): CB 15.488 15.488 18.369 -2.881 RESID 637 (A): H 8.482 8.482 8.421 0.061 RESID 638 (V): N 117.140 117.140 117.887 -0.747 RESID 638 (V): HA 3.935 3.935 3.803 0.132 RESID 638 (V): C 174.712 174.712 176.005 -1.293 RESID 638 (V): CA 62.001 62.001 64.483 -2.482 RESID 638 (V): CB 29.351 29.351 32.081 -2.730 RESID 638 (V): H 7.291 7.291 8.392 -1.101 RESID 639 (S): N 114.143 114.143 114.044 0.099 RESID 639 (S): HA 4.481 4.481 4.702 -0.221 RESID 639 (S): C 172.122 172.122 173.218 -1.096 RESID 639 (S): CA 56.002 56.002 58.179 -2.177 RESID 639 (S): CB 60.921 60.921 64.756 -3.835 RESID 639 (S): H 7.918 7.918 7.916 0.002 RESID 640 (S): N 115.370 115.370 116.855 -1.485 RESID 640 (S): HA 4.711 4.711 4.754 -0.043 RESID 640 (S): C 171.185 171.185 174.308 -3.123 RESID 640 (S): CA 55.009 55.009 57.257 -2.248 RESID 640 (S): CB 61.974 61.974 65.531 -3.557 RESID 640 (S): H 7.765 7.765 7.559 0.206 RESID 641 (E): N 119.994 119.994 121.753 -1.759 RESID 641 (E): HA 4.044 4.044 4.125 -0.081 RESID 641 (E): C 173.167 173.167 175.796 -2.629 RESID 641 (E): CA 56.651 56.651 59.000 -2.349 RESID 641 (E): CB 27.484 27.484 29.930 -2.446 RESID 641 (E): H 8.363 8.363 8.877 -0.514 RESID 642 (C): N 110.257 110.257 115.311 -5.054 RESID 642 (C): HA 4.459 4.459 4.636 -0.177 RESID 642 (C): C 168.058 168.058 173.584 -5.526 RESID 642 (C): CA 50.946 50.946 56.220 -5.274 RESID 642 (C): CB 41.361 41.361 31.647 9.714 RESID 642 (C): H 7.881 7.881 7.564 0.317 RESID 643 (A): N 123.922 123.922 124.375 -0.453 RESID 643 (A): HA 4.638 4.638 4.337 0.301 RESID 643 (A): C 172.517 172.517 176.399 -3.882 RESID 643 (A): CA 47.620 47.620 51.901 -4.281 RESID 643 (A): CB 19.444 19.444 19.997 -0.553 RESID 643 (A): H 9.787 9.787 9.030 0.757 RESID 644 (K): N 128.479 128.479 121.830 6.649 RESID 644 (K): HA 4.511 4.511 4.379 0.132 RESID 644 (K): C 176.945 176.945 177.871 -0.926 RESID 644 (K): CA 54.338 54.338 55.870 -1.532 RESID 644 (K): CB 29.942 29.942 31.871 -1.929 RESID 644 (K): H 9.809 9.809 8.500 1.309 RESID 645 (V): N 124.257 124.257 127.185 -2.928 RESID 645 (V): HA 3.648 3.648 3.751 -0.103 RESID 645 (V): C 173.996 173.996 176.796 -2.800 RESID 645 (V): CA 64.862 64.862 66.228 -1.366 RESID 645 (V): CB 29.201 29.201 32.372 -3.171 RESID 645 (V): H 8.458 8.458 8.804 -0.346 RESID 646 (K): N 117.598 117.598 118.598 -1.000 RESID 646 (K): HA 4.007 4.007 3.930 0.077 RESID 646 (K): C 176.047 176.047 178.349 -2.302 RESID 646 (K): CA 57.245 57.245 60.280 -3.035 RESID 646 (K): CB 29.398 29.398 32.028 -2.630 RESID 646 (K): H 8.706 8.706 8.326 0.380 RESID 647 (D): N 119.229 119.229 119.849 -0.620 RESID 647 (D): HA 4.618 4.618 4.458 0.160 RESID 647 (D): C 175.211 175.211 178.232 -3.021 RESID 647 (D): CA 54.323 54.323 57.278 -2.954 RESID 647 (D): CB 38.738 38.738 40.796 -2.058 RESID 647 (D): H 7.012 7.012 7.764 -0.752 RESID 648 (I): N 121.939 121.939 120.051 1.888 RESID 648 (I): HA 3.381 3.381 3.604 -0.223 RESID 648 (I): C 175.243 175.243 177.823 -2.580 RESID 648 (I): CA 63.041 63.041 65.725 -2.683 RESID 648 (I): CB 35.962 35.962 37.998 -2.036 RESID 648 (I): H 8.152 8.152 7.837 0.315 RESID 649 (L): N 117.310 117.310 120.265 -2.955 RESID 649 (L): HA 3.873 3.873 3.767 0.106 RESID 649 (L): C 176.439 176.439 178.671 -2.232 RESID 649 (L): CA 55.885 55.885 58.642 -2.757 RESID 649 (L): CB 39.306 39.306 41.373 -2.067 RESID 649 (L): H 8.638 8.638 8.544 0.094 RESID 650 (K): N 118.810 118.810 119.800 -0.990 RESID 650 (K): HA 4.046 4.046 3.824 0.222 RESID 650 (K): C 176.801 176.801 178.900 -2.099 RESID 650 (K): CA 57.051 57.051 59.898 -2.847 RESID 650 (K): CB 30.064 30.064 32.272 -2.208 RESID 650 (K): H 7.296 7.296 7.901 -0.605 RESID 651 (E): N 117.713 117.713 118.272 -0.559 RESID 651 (E): HA 4.108 4.108 4.112 -0.004 RESID 651 (E): C 176.903 176.903 179.168 -2.265 RESID 651 (E): CA 55.810 55.810 58.702 -2.892 RESID 651 (E): CB 27.448 27.448 29.249 -1.801 RESID 651 (E): H 8.036 8.036 8.371 -0.335 RESID 652 (A): N 121.206 121.206 122.522 -1.316 RESID 652 (A): HA 3.998 3.998 4.069 -0.071 RESID 652 (A): C 176.766 176.766 179.908 -3.142 RESID 652 (A): CA 51.734 51.734 55.191 -3.457 RESID 652 (A): CB 15.316 15.316 18.184 -2.868 RESID 652 (A): H 8.973 8.973 8.566 0.407 RESID 653 (Q): N 117.768 117.768 118.423 -0.655 RESID 653 (Q): HA 4.477 4.477 4.223 0.254 RESID 653 (Q): C 177.388 177.388 178.873 -1.485 RESID 653 (Q): CA 56.060 56.060 58.517 -2.457 RESID 653 (Q): CB 26.769 26.769 28.799 -2.030 RESID 653 (Q): H 8.059 8.059 8.319 -0.260 RESID 654 (Q): N 117.979 117.979 118.836 -0.857 RESID 654 (Q): HA 4.177 4.177 4.039 0.138 RESID 654 (Q): C 174.834 174.834 178.191 -3.357 RESID 654 (Q): CA 55.418 55.418 58.530 -3.112 RESID 654 (Q): CB 25.977 25.977 28.692 -2.715 RESID 654 (Q): H 7.495 7.495 8.087 -0.592 RESID 655 (V): N 110.080 110.080 117.422 -7.342 RESID 655 (V): HA 4.527 4.527 3.862 0.665 RESID 655 (V): C 173.369 173.369 176.844 -3.475 RESID 655 (V): CA 58.067 58.067 64.573 -6.506 RESID 655 (V): CB 28.184 28.184 32.272 -4.088 RESID 655 (V): H 7.197 7.197 7.859 -0.662 RESID 656 (G): N 107.089 107.089 106.098 0.991 RESID 656 (G): C 171.639 171.639 174.812 -3.173 RESID 656 (G): CA 43.311 43.311 44.502 -1.191 RESID 656 (G): H 7.541 7.541 7.812 -0.271 RESID 657 (I): N 121.266 121.266 120.125 1.141 RESID 657 (I): HA 4.134 4.134 4.122 0.012 RESID 657 (I): C 171.885 171.885 175.379 -3.494 RESID 657 (I): CA 58.230 58.230 59.187 -0.957 RESID 657 (I): CB 35.191 35.191 37.602 -2.411 RESID 657 (I): H 7.633 7.633 8.069 -0.436 RESID 658 (E): N 127.252 127.252 121.459 5.793 RESID 658 (E): HA 4.203 4.203 4.586 -0.383 RESID 658 (E): C 175.316 175.316 177.068 -1.752 RESID 658 (E): CA 54.360 54.360 54.424 -0.064 RESID 658 (E): CB 27.610 27.610 32.395 -4.785 RESID 658 (E): H 8.690 8.690 8.532 0.158 RESID 659 (K): N 124.533 124.533 125.575 -1.042 RESID 659 (K): HA 3.788 3.788 3.841 -0.053 RESID 659 (K): C 175.170 175.170 177.847 -2.677 RESID 659 (K): CA 58.171 58.171 60.252 -2.080 RESID 659 (K): CB 30.117 30.117 31.518 -1.401 RESID 659 (K): H 8.706 8.706 8.829 -0.123 RESID 660 (S): N 113.137 113.137 115.915 -2.778 RESID 660 (S): HA 4.273 4.273 4.136 0.137 RESID 660 (S): C 173.939 173.939 176.970 -3.031 RESID 660 (S): CA 58.350 58.350 61.728 -3.378 RESID 660 (S): CB 59.504 59.504 62.286 -2.782 RESID 660 (S): H 8.777 8.777 8.370 0.407 RESID 661 (N): N 119.986 119.986 120.585 -0.599 RESID 661 (N): HA 4.706 4.706 4.466 0.240 RESID 661 (N): C 174.516 174.516 177.855 -3.339 RESID 661 (N): CA 52.048 52.048 56.164 -4.116 RESID 661 (N): CB 36.743 36.743 38.596 -1.853 RESID 661 (N): H 7.486 7.486 7.955 -0.469 RESID 662 (I): N 120.639 120.639 120.851 -0.212 RESID 662 (I): HA 3.446 3.446 3.689 -0.243 RESID 662 (I): C 174.252 174.252 178.060 -3.808 RESID 662 (I): CA 62.606 62.606 64.566 -1.960 RESID 662 (I): CB 34.423 34.423 36.796 -2.373 RESID 662 (I): H 7.999 7.999 8.384 -0.385 RESID 663 (E): N 117.706 117.706 119.248 -1.542 RESID 663 (E): HA 3.790 3.790 3.981 -0.191 RESID 663 (E): C 176.509 176.509 179.208 -2.699 RESID 663 (E): CA 57.708 57.708 59.873 -2.165 RESID 663 (E): CB 26.755 26.755 29.371 -2.616 RESID 663 (E): H 8.190 8.190 8.789 -0.599 RESID 664 (K): N 119.586 119.586 120.618 -1.032 RESID 664 (K): HA 4.053 4.053 4.086 -0.033 RESID 664 (K): C 175.941 175.941 179.026 -3.085 RESID 664 (K): CA 56.581 56.581 59.362 -2.781 RESID 664 (K): CB 29.823 29.823 32.132 -2.309 RESID 664 (K): H 7.590 7.590 8.043 -0.453 RESID 665 (L): N 119.756 119.756 121.230 -1.474 RESID 665 (L): HA 4.080 4.080 3.975 0.105 RESID 665 (L): C 176.700 176.700 179.027 -2.327 RESID 665 (L): CA 55.385 55.385 57.737 -2.352 RESID 665 (L): CB 39.192 39.192 41.866 -2.674 RESID 665 (L): H 8.075 8.075 8.077 -0.002 RESID 666 (L): N 118.788 118.788 119.534 -0.746 RESID 666 (L): HA 3.764 3.764 3.590 0.174 RESID 666 (L): C 176.484 176.484 178.946 -2.462 RESID 666 (L): CA 55.658 55.658 58.297 -2.639 RESID 666 (L): CB 38.611 38.611 40.889 -2.278 RESID 666 (L): H 8.550 8.550 8.745 -0.195 RESID 667 (T): N 115.244 115.244 115.139 0.105 RESID 667 (T): HA 3.839 3.839 3.976 -0.137 RESID 667 (T): C 173.740 173.740 176.272 -2.532 RESID 667 (T): CA 64.378 64.378 67.504 -3.126 RESID 667 (T): CB 65.748 65.748 68.174 -2.426 RESID 667 (T): H 7.662 7.662 8.001 -0.339 RESID 668 (D): N 122.862 122.862 122.720 0.142 RESID 668 (D): HA 4.383 4.383 4.338 0.045 RESID 668 (D): C 177.192 177.192 178.589 -1.397 RESID 668 (D): CA 55.131 55.131 57.341 -2.210 RESID 668 (D): CB 37.886 37.886 40.904 -3.018 RESID 668 (D): H 8.291 8.291 8.146 0.145 RESID 669 (M): N 119.640 119.640 118.961 0.679 RESID 669 (M): HA 3.917 3.917 4.087 -0.170 RESID 669 (M): C 175.414 175.414 178.550 -3.136 RESID 669 (M): CA 57.234 57.234 59.606 -2.373 RESID 669 (M): CB 32.088 32.088 32.718 -0.630 RESID 669 (M): H 8.809 8.809 8.527 0.282 RESID 670 (R): N 122.614 122.614 117.275 5.339 RESID 670 (R): HA 4.517 4.517 4.654 -0.137 RESID 670 (R): C 177.928 177.928 178.563 -0.635 RESID 670 (R): CA 56.222 56.222 58.229 -2.007 RESID 670 (R): CB 27.304 27.304 29.933 -2.629 RESID 670 (R): H 8.450 8.450 8.453 -0.003 RESID 671 (K): N 121.976 121.976 119.518 2.458 RESID 671 (K): HA 4.113 4.113 4.312 -0.199 RESID 671 (K): C 176.143 176.143 177.832 -1.689 RESID 671 (K): CA 57.086 57.086 58.309 -1.223 RESID 671 (K): CB 29.504 29.504 32.931 -3.427 RESID 671 (K): H 8.609 8.609 8.028 0.581 RESID 672 (S): N 111.655 111.655 113.362 -1.707 RESID 672 (S): HA 4.469 4.469 4.466 0.003 RESID 672 (S): C 171.692 171.692 175.290 -3.598 RESID 672 (S): CA 56.790 56.790 59.821 -3.031 RESID 672 (S): CB 61.343 61.343 64.358 -3.015 RESID 672 (S): H 7.884 7.884 8.178 -0.294 RESID 673 (G): N 108.029 108.029 108.158 -0.129 RESID 673 (G): C 171.492 171.492 175.107 -3.615 RESID 673 (G): CA 43.275 43.275 45.237 -1.962 RESID 673 (G): H 7.774 7.774 8.278 -0.504 RESID 674 (I): N 116.193 116.193 119.846 -3.653 RESID 674 (I): HA 4.101 4.101 3.948 0.153 RESID 674 (I): C 173.980 173.980 175.668 -1.688 RESID 674 (I): CA 60.242 60.242 62.805 -2.563 RESID 674 (I): CB 36.804 36.804 37.846 -1.042 RESID 674 (I): H 8.026 8.026 8.110 -0.084 RESID 675 (I): N 108.928 108.928 112.315 -3.387 RESID 675 (I): HA 5.358 5.358 4.902 0.456 RESID 675 (I): C 170.797 170.797 174.328 -3.531 RESID 675 (I): CA 56.024 56.024 58.978 -2.954 RESID 675 (I): CB 39.486 39.486 42.064 -2.578 RESID 675 (I): H 7.120 7.120 7.311 -0.191 RESID 676 (Y): N 118.062 118.062 120.627 -2.565 RESID 676 (Y): HA 4.995 4.995 4.966 0.029 RESID 676 (Y): C 170.020 170.020 176.705 -6.685 RESID 676 (Y): CA 52.893 52.893 56.290 -3.397 RESID 676 (Y): CB 38.516 38.516 39.796 -1.280 RESID 676 (Y): H 9.380 9.380 8.711 0.669 RESID 677 (E): N 123.578 123.578 122.850 0.728 RESID 677 (E): HA 3.826 3.826 3.615 0.211 RESID 677 (E): C 172.146 172.146 178.106 -5.960 RESID 677 (E): CA 52.476 52.476 58.596 -6.120 RESID 677 (E): CB 26.612 26.612 30.189 -3.577 RESID 677 (E): H 8.951 8.951 8.889 0.062 RESID 678 (A): N 133.220 133.220 119.855 13.365 RESID 678 (A): HA 4.041 4.041 3.954 0.087 RESID 678 (A): C 175.219 175.219 177.262 -2.043 RESID 678 (A): CA 51.601 51.601 54.075 -2.474 RESID 678 (A): CB 16.599 16.599 17.846 -1.247 RESID 678 (A): H 7.912 7.912 8.214 -0.302 RESID 679 (K): N 115.687 115.687 117.998 -2.311 RESID 679 (K): HA 4.435 4.435 4.704 -0.269 RESID 679 (K): CA 51.016 51.016 52.749 -1.733 RESID 679 (K): CB 30.995 30.995 34.162 -3.167 RESID 679 (K): H 8.215 8.215 7.838 0.377 RESID 680 (P): HA 4.019 4.019 4.332 -0.313 RESID 680 (P): C 174.504 174.504 176.948 -2.444 RESID 680 (P): CA 62.518 62.518 63.475 -0.957 RESID 680 (P): CB 28.315 28.315 32.139 -3.824 RESID 681 (E): N 118.851 118.851 116.906 1.945 RESID 681 (E): HA 3.438 3.438 4.010 -0.572 RESID 681 (E): C 172.890 172.890 175.800 -2.910 RESID 681 (E): CA 54.481 54.481 58.014 -3.533 RESID 681 (E): CB 24.789 24.789 29.015 -4.226 RESID 681 (E): H 10.003 10.003 8.741 1.262 RESID 682 (C): N 120.934 120.934 115.509 5.425 RESID 682 (C): HA 5.027 5.027 5.545 -0.518 RESID 682 (C): C 171.905 171.905 173.126 -1.221 RESID 682 (C): CA 54.244 54.244 57.663 -3.419 RESID 682 (C): CB 45.295 45.295 31.723 13.572 RESID 682 (C): H 7.860 7.860 7.435 0.425 RESID 683 (Y): N 126.183 126.183 118.885 7.298 RESID 683 (Y): HA 5.224 5.224 5.056 0.168 RESID 683 (Y): C 173.008 173.008 173.959 -0.951 RESID 683 (Y): CA 56.568 56.568 57.374 -0.806 RESID 683 (Y): CB 40.952 40.952 43.684 -2.732 RESID 683 (Y): H 9.297 9.297 9.271 0.026 RESID 684 (K): N 118.604 118.604 121.136 -2.532 RESID 684 (K): HA 4.437 4.437 4.811 -0.374 RESID 684 (K): C 171.628 171.628 175.108 -3.480 RESID 684 (K): CA 52.303 52.303 54.124 -1.821 RESID 684 (K): CB 34.677 34.677 36.470 -1.793 RESID 684 (K): H 8.630 8.630 9.132 -0.502 RESID 685 (K): N 122.869 122.869 128.191 -5.322 RESID 685 (K): HA 4.644 4.644 4.036 0.608 RESID 685 (K): C 173.337 173.337 176.367 -3.030 RESID 685 (K): CA 54.253 54.253 57.001 -2.748 RESID 685 (K): CB 30.927 30.927 31.508 -0.581 RESID 685 (K): H 8.969 8.969 8.750 0.219 N HA C CA CB H RESID 602 (H): ----- -0.037 -1.873 -2.933 -2.224 ----- RESID 603 (M): 7.255 -0.374 -0.604 -1.872 -6.091 0.466 RESID 604 (G): 2.525 ----- -1.179 -2.054 ----- -0.337 RESID 605 (E): 1.394 -0.385 -1.465 -1.809 -5.005 -0.449 RESID 606 (S): 0.861 -0.361 -1.820 -1.546 -2.983 -0.217 RESID 607 (G): 1.601 ----- -2.149 -2.231 ----- 0.081 RESID 608 (K): 2.202 0.118 -1.653 -2.919 -1.921 0.006 RESID 609 (I): -1.892 -0.087 -1.860 -2.598 -2.931 -0.005 RESID 610 (D): 2.112 -0.121 -1.699 -2.733 -4.008 0.368 RESID 611 (I): 2.261 0.008 -3.607 -4.188 -2.427 -0.018 RESID 612 (D): 1.896 0.048 -3.277 -4.533 -1.484 -0.195 RESID 613 (T): 0.395 0.089 -2.372 -4.385 -2.353 -0.538 RESID 614 (I): 2.725 0.108 -3.242 -4.015 -2.719 0.444 RESID 615 (M): 1.204 -0.025 -4.355 -4.953 -2.392 -0.285 RESID 616 (T): -0.096 -0.037 -3.909 -4.965 -2.155 -0.887 RESID 617 (G): 3.251 ----- -3.022 -2.755 ----- 0.721 RESID 618 (K): -0.803 -0.213 ----- -1.291 -2.704 -0.108 RESID 619 (P): ----- 0.343 -2.474 -5.064 -2.734 ----- RESID 620 (K): 5.951 -0.306 -3.284 0.802 -2.895 1.152 RESID 621 (S): -1.833 0.059 -3.222 -4.602 -1.762 -0.114 RESID 622 (A): -0.371 0.147 -2.544 -2.855 -1.951 -0.533 RESID 623 (R): -1.250 -0.069 -2.742 -1.754 -1.940 0.151 RESID 624 (E): -2.637 -0.067 -1.573 -2.833 -2.417 -0.219 RESID 625 (K): 0.334 -0.300 -3.734 -1.631 -2.049 -0.163 RESID 626 (M): -1.791 -0.231 -3.170 -1.806 -2.089 -0.036 RESID 627 (M): -1.534 0.040 -1.956 -2.213 -2.106 -0.542 RESID 628 (K): -0.518 -0.060 -3.767 -4.282 -3.794 0.128 RESID 629 (I): -1.026 -0.097 -3.063 -3.224 -4.127 -0.262 RESID 630 (I): 3.164 -0.162 -3.844 -2.073 -2.650 0.108 RESID 631 (E): -2.289 -0.231 -2.162 -2.483 -2.677 -0.562 RESID 632 (I): 0.811 0.032 -2.673 -2.977 -2.026 -0.057 RESID 633 (I): 1.455 -0.278 -3.523 -1.434 -1.985 0.470 RESID 634 (D): -1.316 0.111 -1.622 -2.901 -2.271 0.061 RESID 635 (S): -0.404 -0.121 -1.210 -2.003 -2.760 -0.031 RESID 636 (L): 1.486 -0.193 -2.228 -2.468 -2.288 0.166 RESID 637 (A): -1.460 -0.268 -5.447 -4.096 -2.881 0.061 RESID 638 (V): -0.747 0.132 -1.293 -2.482 -2.730 -1.101 RESID 639 (S): 0.099 -0.221 -1.096 -2.177 -3.835 0.002 RESID 640 (S): -1.485 -0.043 -3.123 -2.248 -3.557 0.206 RESID 641 (E): -1.759 -0.081 -2.629 -2.349 -2.446 -0.514 RESID 642 (C): -5.054 -0.177 -5.526 -5.274 9.714 0.317 RESID 643 (A): -0.453 0.301 -3.882 -4.281 -0.553 0.757 RESID 644 (K): 6.649 0.132 -0.926 -1.532 -1.929 1.309 RESID 645 (V): -2.928 -0.103 -2.800 -1.366 -3.171 -0.346 RESID 646 (K): -1.000 0.077 -2.302 -3.035 -2.630 0.380 RESID 647 (D): -0.620 0.160 -3.021 -2.954 -2.058 -0.752 RESID 648 (I): 1.888 -0.223 -2.580 -2.683 -2.036 0.315 RESID 649 (L): -2.955 0.106 -2.232 -2.757 -2.067 0.094 RESID 650 (K): -0.990 0.222 -2.099 -2.847 -2.208 -0.605 RESID 651 (E): -0.559 -0.004 -2.265 -2.892 -1.801 -0.335 RESID 652 (A): -1.316 -0.071 -3.142 -3.457 -2.868 0.407 RESID 653 (Q): -0.655 0.254 -1.485 -2.457 -2.030 -0.260 RESID 654 (Q): -0.857 0.138 -3.357 -3.112 -2.715 -0.592 RESID 655 (V): -7.342 0.665 -3.475 -6.506 -4.088 -0.662 RESID 656 (G): 0.991 ----- -3.173 -1.191 ----- -0.271 RESID 657 (I): 1.141 0.012 -3.494 -0.957 -2.411 -0.436 RESID 658 (E): 5.793 -0.383 -1.752 -0.064 -4.785 0.158 RESID 659 (K): -1.042 -0.053 -2.677 -2.080 -1.401 -0.123 RESID 660 (S): -2.778 0.137 -3.031 -3.378 -2.782 0.407 RESID 661 (N): -0.599 0.240 -3.339 -4.116 -1.853 -0.469 RESID 662 (I): -0.212 -0.243 -3.808 -1.960 -2.373 -0.385 RESID 663 (E): -1.542 -0.191 -2.699 -2.165 -2.616 -0.599 RESID 664 (K): -1.032 -0.033 -3.085 -2.781 -2.309 -0.453 RESID 665 (L): -1.474 0.105 -2.327 -2.352 -2.674 -0.002 RESID 666 (L): -0.746 0.174 -2.462 -2.639 -2.278 -0.195 RESID 667 (T): 0.105 -0.137 -2.532 -3.126 -2.426 -0.339 RESID 668 (D): 0.142 0.045 -1.397 -2.210 -3.018 0.145 RESID 669 (M): 0.679 -0.170 -3.136 -2.373 -0.630 0.282 RESID 670 (R): 5.339 -0.137 -0.635 -2.007 -2.629 -0.003 RESID 671 (K): 2.458 -0.199 -1.689 -1.223 -3.427 0.581 RESID 672 (S): -1.707 0.003 -3.598 -3.031 -3.015 -0.294 RESID 673 (G): -0.129 ----- -3.615 -1.962 ----- -0.504 RESID 674 (I): -3.653 0.153 -1.688 -2.563 -1.042 -0.084 RESID 675 (I): -3.387 0.456 -3.531 -2.954 -2.578 -0.191 RESID 676 (Y): -2.565 0.029 -6.685 -3.397 -1.280 0.669 RESID 677 (E): 0.728 0.211 -5.960 -6.120 -3.577 0.062 RESID 678 (A): 13.365 0.087 -2.043 -2.474 -1.247 -0.302 RESID 679 (K): -2.311 -0.269 ----- -1.733 -3.167 0.377 RESID 680 (P): ----- -0.313 -2.444 -0.957 -3.824 ----- RESID 681 (E): 1.945 -0.572 -2.910 -3.533 -4.226 1.262 RESID 682 (C): 5.425 -0.518 -1.221 -3.419 13.572 0.425 RESID 683 (Y): 7.298 0.168 -0.951 -0.806 -2.732 0.026 RESID 684 (K): -2.532 -0.374 -3.480 -1.821 -1.793 -0.502 RESID 685 (K): -5.322 0.608 -3.030 -2.748 -0.581 0.219 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 81 Average Difference: -0.222 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 90 Average Difference: 0.040 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.935 ppm Count: 82 Average Difference: 2.707 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 2.977 ppm Count: 85 Average Difference: 2.712 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 3.303 ppm Count: 80 Average Difference: 2.234 +/- 2.449 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 81 Average Difference: 0.038 +/- 0.457 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.262 0.213 RESID 601 (S): CA 55.508 55.508 58.486 -2.978 RESID 601 (S): CB 61.220 61.220 63.175 -1.955 RESID 602 (H): HA 4.616 4.616 4.410 0.206 RESID 602 (H): C 172.320 172.320 175.692 -3.372 RESID 602 (H): CA 53.854 53.854 57.964 -4.110 RESID 602 (H): CB 28.083 28.083 30.238 -2.155 RESID 603 (M): N 121.862 121.862 118.055 3.807 RESID 603 (M): HA 4.425 4.425 4.628 -0.203 RESID 603 (M): C 173.948 173.948 175.724 -1.776 RESID 603 (M): CA 53.108 53.108 55.166 -2.058 RESID 603 (M): CB 30.049 30.049 34.554 -4.505 RESID 603 (M): H 8.394 8.394 8.216 0.178 RESID 604 (G): N 110.382 110.382 108.142 2.240 RESID 604 (G): C 171.590 171.590 172.863 -1.273 RESID 604 (G): CA 42.617 42.617 44.422 -1.805 RESID 604 (G): H 8.411 8.411 8.401 0.010 RESID 605 (E): N 120.709 120.709 119.239 1.470 RESID 605 (E): HA 4.307 4.307 4.593 -0.286 RESID 605 (E): C 174.220 174.220 176.428 -2.208 RESID 605 (E): CA 53.966 53.966 55.175 -1.209 RESID 605 (E): CB 27.611 27.611 31.174 -3.563 RESID 605 (E): H 8.282 8.282 8.221 0.061 RESID 606 (S): N 116.679 116.679 115.472 1.207 RESID 606 (S): HA 4.405 4.405 4.424 -0.019 RESID 606 (S): C 172.455 172.455 175.931 -3.476 RESID 606 (S): CA 56.028 56.028 58.562 -2.534 RESID 606 (S): CB 61.039 61.039 63.203 -2.164 RESID 606 (S): H 8.420 8.420 8.523 -0.103 RESID 607 (G): N 110.716 110.716 111.029 -0.313 RESID 607 (G): C 171.173 171.173 174.269 -3.096 RESID 607 (G): CA 42.641 42.641 44.371 -1.730 RESID 607 (G): H 8.386 8.386 8.171 0.215 RESID 608 (K): N 120.785 120.785 120.109 0.676 RESID 608 (K): HA 4.339 4.339 4.188 0.151 RESID 608 (K): C 173.673 173.673 175.996 -2.323 RESID 608 (K): CA 53.365 53.365 56.217 -2.852 RESID 608 (K): CB 30.531 30.531 32.609 -2.078 RESID 608 (K): H 8.008 8.008 8.105 -0.097 RESID 609 (I): N 122.404 122.404 115.997 6.407 RESID 609 (I): HA 4.149 4.149 4.226 -0.077 RESID 609 (I): C 172.675 172.675 173.998 -1.323 RESID 609 (I): CA 58.003 58.003 60.855 -2.852 RESID 609 (I): CB 36.204 36.204 39.540 -3.336 RESID 609 (I): H 8.186 8.186 7.306 0.880 RESID 610 (D): N 125.357 125.357 125.360 -0.003 RESID 610 (D): HA 4.703 4.703 4.779 -0.076 RESID 610 (D): C 173.668 173.668 175.530 -1.862 RESID 610 (D): CA 50.702 50.702 52.999 -2.297 RESID 610 (D): CB 38.690 38.690 43.854 -5.164 RESID 610 (D): H 8.369 8.369 8.124 0.245 RESID 611 (I): N 122.494 122.494 118.909 3.585 RESID 611 (I): HA 3.909 3.909 4.194 -0.285 RESID 611 (I): C 173.618 173.618 177.131 -3.513 RESID 611 (I): CA 60.040 60.040 62.504 -2.464 RESID 611 (I): CB 35.798 35.798 39.124 -3.326 RESID 611 (I): H 8.284 8.284 8.226 0.058 RESID 612 (D): N 121.440 121.440 120.682 0.758 RESID 612 (D): HA 4.434 4.434 4.284 0.150 RESID 612 (D): C 175.129 175.129 178.373 -3.244 RESID 612 (D): CA 53.766 53.766 58.365 -4.599 RESID 612 (D): CB 38.138 38.138 40.841 -2.703 RESID 612 (D): H 8.279 8.279 9.233 -0.954 RESID 613 (T): N 114.422 114.422 112.779 1.643 RESID 613 (T): HA 4.106 4.106 4.100 0.006 RESID 613 (T): C 173.338 173.338 175.304 -1.966 RESID 613 (T): CA 61.545 61.545 64.823 -3.278 RESID 613 (T): CB 66.267 66.267 68.463 -2.196 RESID 613 (T): H 7.866 7.866 8.255 -0.389 RESID 614 (I): N 121.654 121.654 118.074 3.580 RESID 614 (I): HA 4.029 4.029 4.246 -0.217 RESID 614 (I): C 174.471 174.471 177.515 -3.044 RESID 614 (I): CA 60.173 60.173 61.748 -1.575 RESID 614 (I): CB 35.815 35.815 38.269 -2.454 RESID 614 (I): H 7.819 7.819 7.486 0.333 RESID 615 (M): N 119.713 119.713 119.004 0.709 RESID 615 (M): HA 4.478 4.478 4.597 -0.119 RESID 615 (M): C 174.075 174.075 178.474 -4.399 RESID 615 (M): CA 52.764 52.764 56.573 -3.809 RESID 615 (M): CB 29.337 29.337 31.654 -2.317 RESID 615 (M): H 8.188 8.188 8.476 -0.288 RESID 616 (T): N 114.770 114.770 112.934 1.836 RESID 616 (T): HA 4.099 4.099 4.201 -0.102 RESID 616 (T): C 172.535 172.535 175.800 -3.265 RESID 616 (T): CA 61.112 61.112 64.713 -3.601 RESID 616 (T): CB 66.617 66.617 69.230 -2.613 RESID 616 (T): H 7.722 7.722 8.157 -0.435 RESID 617 (G): N 111.384 111.384 106.168 5.216 RESID 617 (G): C 171.437 171.437 173.726 -2.289 RESID 617 (G): CA 42.442 42.442 45.178 -2.736 RESID 617 (G): H 8.431 8.431 7.656 0.775 RESID 618 (K): N 120.996 120.996 120.585 0.411 RESID 618 (K): HA 4.667 4.667 4.865 -0.198 RESID 618 (K): CA 50.828 50.828 52.718 -1.890 RESID 618 (K): CB 29.477 29.477 34.066 -4.590 RESID 618 (K): H 7.821 7.821 7.631 0.190 RESID 619 (P): HA 4.469 4.469 4.411 0.058 RESID 619 (P): C 174.453 174.453 177.033 -2.580 RESID 619 (P): CA 60.192 60.192 65.282 -5.090 RESID 619 (P): CB 29.580 29.580 32.396 -2.816 RESID 620 (K): N 123.464 123.464 114.019 9.445 RESID 620 (K): HA 4.046 4.046 4.490 -0.444 RESID 620 (K): C 174.895 174.895 178.295 -3.400 RESID 620 (K): CA 56.289 56.289 57.388 -1.099 RESID 620 (K): CB 30.454 30.454 33.066 -2.612 RESID 620 (K): H 8.728 8.728 7.909 0.819 RESID 621 (S): N 113.921 113.921 116.919 -2.998 RESID 621 (S): HA 4.336 4.336 4.056 0.280 RESID 621 (S): C 173.149 173.149 175.955 -2.806 RESID 621 (S): CA 56.691 56.691 61.260 -4.569 RESID 621 (S): CB 60.689 60.689 62.609 -1.920 RESID 621 (S): H 8.531 8.531 8.455 0.076 RESID 622 (A): N 124.177 124.177 125.758 -1.581 RESID 622 (A): HA 4.168 4.168 3.967 0.201 RESID 622 (A): C 176.804 176.804 179.315 -2.511 RESID 622 (A): CA 52.368 52.368 54.868 -2.500 RESID 622 (A): CB 15.854 15.854 17.930 -2.076 RESID 622 (A): H 7.835 7.835 8.451 -0.616 RESID 623 (R): N 118.263 118.263 118.861 -0.598 RESID 623 (R): HA 3.950 3.950 3.943 0.007 RESID 623 (R): C 175.683 175.683 178.577 -2.894 RESID 623 (R): CA 57.163 57.163 59.011 -1.848 RESID 623 (R): CB 27.451 27.451 29.453 -2.002 RESID 623 (R): H 8.148 8.148 7.890 0.258 RESID 624 (E): N 117.953 117.953 119.710 -1.757 RESID 624 (E): HA 3.968 3.968 4.105 -0.137 RESID 624 (E): C 177.204 177.204 178.549 -1.345 RESID 624 (E): CA 56.857 56.857 58.995 -2.138 RESID 624 (E): CB 26.967 26.967 29.095 -2.128 RESID 624 (E): H 8.143 8.143 8.214 -0.071 RESID 625 (K): N 119.222 119.222 118.104 1.118 RESID 625 (K): HA 3.857 3.857 4.313 -0.456 RESID 625 (K): C 175.480 175.480 178.783 -3.303 RESID 625 (K): CA 57.487 57.487 58.582 -1.095 RESID 625 (K): CB 30.663 30.663 33.013 -2.350 RESID 625 (K): H 7.772 7.772 7.743 0.029 RESID 626 (M): N 117.883 117.883 120.002 -2.119 RESID 626 (M): HA 3.807 3.807 4.033 -0.226 RESID 626 (M): C 175.278 175.278 178.317 -3.039 RESID 626 (M): CA 57.782 57.782 59.469 -1.687 RESID 626 (M): CB 30.657 30.657 32.591 -1.934 RESID 626 (M): H 8.367 8.367 8.594 -0.227 RESID 627 (M): N 116.185 116.185 116.487 -0.302 RESID 627 (M): HA 4.152 4.152 4.081 0.071 RESID 627 (M): C 176.393 176.393 178.468 -2.075 RESID 627 (M): CA 55.359 55.359 58.129 -2.770 RESID 627 (M): CB 28.803 28.803 31.187 -2.384 RESID 627 (M): H 8.197 8.197 8.399 -0.202 RESID 628 (K): N 119.859 119.859 120.196 -0.337 RESID 628 (K): HA 4.200 4.200 4.062 0.138 RESID 628 (K): C 175.885 175.885 178.926 -3.041 RESID 628 (K): CA 55.077 55.077 59.231 -4.154 RESID 628 (K): CB 28.531 28.531 31.911 -3.380 RESID 628 (K): H 7.700 7.700 7.542 0.158 RESID 629 (I): N 119.001 119.001 120.990 -1.989 RESID 629 (I): HA 3.548 3.548 3.610 -0.062 RESID 629 (I): C 174.891 174.891 178.186 -3.295 RESID 629 (I): CA 62.265 62.265 65.357 -3.092 RESID 629 (I): CB 33.849 33.849 37.954 -4.105 RESID 629 (I): H 7.970 7.970 8.045 -0.075 RESID 630 (I): N 120.737 120.737 114.810 5.927 RESID 630 (I): HA 3.467 3.467 3.771 -0.304 RESID 630 (I): C 173.875 173.875 177.447 -3.572 RESID 630 (I): CA 62.754 62.754 64.685 -1.931 RESID 630 (I): CB 34.277 34.277 36.997 -2.720 RESID 630 (I): H 8.213 8.213 8.267 -0.054 RESID 631 (E): N 119.546 119.546 119.949 -0.403 RESID 631 (E): HA 4.065 4.065 4.376 -0.311 RESID 631 (E): C 177.300 177.300 178.985 -1.685 RESID 631 (E): CA 56.980 56.980 57.714 -0.734 RESID 631 (E): CB 26.993 26.993 29.511 -2.518 RESID 631 (E): H 7.742 7.742 7.548 0.194 RESID 632 (I): N 121.547 121.547 121.747 -0.200 RESID 632 (I): HA 3.683 3.683 3.750 -0.067 RESID 632 (I): C 175.454 175.454 178.164 -2.710 RESID 632 (I): CA 62.656 62.656 63.918 -1.262 RESID 632 (I): CB 35.830 35.830 36.493 -0.663 RESID 632 (I): H 8.013 8.013 8.179 -0.166 RESID 633 (I): N 121.605 121.605 121.154 0.451 RESID 633 (I): HA 3.335 3.335 3.569 -0.234 RESID 633 (I): C 174.558 174.558 178.381 -3.823 RESID 633 (I): CA 63.919 63.919 66.144 -2.225 RESID 633 (I): CB 35.284 35.284 37.465 -2.181 RESID 633 (I): H 8.594 8.594 8.151 0.443 RESID 634 (D): N 118.706 118.706 119.878 -1.172 RESID 634 (D): HA 4.435 4.435 4.368 0.067 RESID 634 (D): C 176.574 176.574 178.435 -1.861 RESID 634 (D): CA 54.571 54.571 57.646 -3.075 RESID 634 (D): CB 37.914 37.914 40.224 -2.310 RESID 634 (D): H 8.724 8.724 8.213 0.511 RESID 635 (S): N 114.064 114.064 114.254 -0.190 RESID 635 (S): HA 4.232 4.232 4.294 -0.062 RESID 635 (S): C 174.487 174.487 175.567 -1.080 RESID 635 (S): CA 58.540 58.540 60.197 -1.657 RESID 635 (S): CB 60.319 60.319 62.753 -2.434 RESID 635 (S): H 7.992 7.992 8.225 -0.233 RESID 636 (L): N 122.493 122.493 119.219 3.274 RESID 636 (L): HA 4.254 4.254 4.380 -0.126 RESID 636 (L): C 176.194 176.194 178.304 -2.110 RESID 636 (L): CA 54.095 54.095 56.386 -2.291 RESID 636 (L): CB 39.706 39.706 42.537 -2.831 RESID 636 (L): H 8.169 8.169 7.700 0.469 RESID 637 (A): N 121.891 121.891 122.653 -0.762 RESID 637 (A): HA 4.089 4.089 4.414 -0.325 RESID 637 (A): C 175.131 175.131 179.114 -3.983 RESID 637 (A): CA 50.336 50.336 54.475 -4.139 RESID 637 (A): CB 15.488 15.488 18.787 -3.299 RESID 637 (A): H 8.482 8.482 8.254 0.228 RESID 638 (V): N 117.140 117.140 116.513 0.627 RESID 638 (V): HA 3.935 3.935 3.859 0.076 RESID 638 (V): C 174.712 174.712 176.581 -1.869 RESID 638 (V): CA 62.001 62.001 64.176 -2.175 RESID 638 (V): CB 29.351 29.351 32.151 -2.800 RESID 638 (V): H 7.291 7.291 8.084 -0.793 RESID 639 (S): N 114.143 114.143 113.155 0.988 RESID 639 (S): HA 4.481 4.481 4.527 -0.046 RESID 639 (S): C 172.122 172.122 174.598 -2.476 RESID 639 (S): CA 56.002 56.002 58.205 -2.203 RESID 639 (S): CB 60.921 60.921 63.959 -3.038 RESID 639 (S): H 7.918 7.918 8.098 -0.180 RESID 640 (S): N 115.370 115.370 116.289 -0.919 RESID 640 (S): HA 4.711 4.711 4.826 -0.115 RESID 640 (S): C 171.185 171.185 174.637 -3.452 RESID 640 (S): CA 55.009 55.009 56.458 -1.449 RESID 640 (S): CB 61.974 61.974 64.645 -2.671 RESID 640 (S): H 7.765 7.765 8.011 -0.246 RESID 641 (E): N 119.994 119.994 121.539 -1.545 RESID 641 (E): HA 4.044 4.044 4.189 -0.145 RESID 641 (E): C 173.167 173.167 175.965 -2.798 RESID 641 (E): CA 56.651 56.651 58.351 -1.700 RESID 641 (E): CB 27.484 27.484 29.746 -2.262 RESID 641 (E): H 8.363 8.363 8.860 -0.497 RESID 642 (C): N 110.257 110.257 116.671 -6.414 RESID 642 (C): HA 4.459 4.459 4.642 -0.183 RESID 642 (C): C 168.058 168.058 173.426 -5.368 RESID 642 (C): CA 50.946 50.946 56.906 -5.960 RESID 642 (C): CB 41.361 41.361 32.107 9.254 RESID 642 (C): H 7.881 7.881 7.502 0.379 RESID 643 (A): N 123.922 123.922 124.608 -0.686 RESID 643 (A): HA 4.638 4.638 4.436 0.202 RESID 643 (A): C 172.517 172.517 176.356 -3.839 RESID 643 (A): CA 47.620 47.620 51.542 -3.922 RESID 643 (A): CB 19.444 19.444 19.434 0.010 RESID 643 (A): H 9.787 9.787 8.927 0.860 RESID 644 (K): N 128.479 128.479 126.110 2.369 RESID 644 (K): HA 4.511 4.511 4.374 0.137 RESID 644 (K): C 176.945 176.945 177.703 -0.758 RESID 644 (K): CA 54.338 54.338 56.744 -2.406 RESID 644 (K): CB 29.942 29.942 31.895 -1.953 RESID 644 (K): H 9.809 9.809 8.766 1.043 RESID 645 (V): N 124.257 124.257 126.740 -2.483 RESID 645 (V): HA 3.648 3.648 3.463 0.185 RESID 645 (V): C 173.996 173.996 177.348 -3.352 RESID 645 (V): CA 64.862 64.862 66.527 -1.665 RESID 645 (V): CB 29.201 29.201 30.873 -1.672 RESID 645 (V): H 8.458 8.458 9.217 -0.759 RESID 646 (K): N 117.598 117.598 120.535 -2.937 RESID 646 (K): HA 4.007 4.007 3.880 0.127 RESID 646 (K): C 176.047 176.047 178.457 -2.410 RESID 646 (K): CA 57.245 57.245 60.305 -3.060 RESID 646 (K): CB 29.398 29.398 32.189 -2.791 RESID 646 (K): H 8.706 8.706 9.268 -0.562 RESID 647 (D): N 119.229 119.229 119.793 -0.564 RESID 647 (D): HA 4.618 4.618 4.450 0.168 RESID 647 (D): C 175.211 175.211 178.668 -3.457 RESID 647 (D): CA 54.323 54.323 57.070 -2.747 RESID 647 (D): CB 38.738 38.738 40.444 -1.706 RESID 647 (D): H 7.012 7.012 7.816 -0.804 RESID 648 (I): N 121.939 121.939 120.867 1.072 RESID 648 (I): HA 3.381 3.381 3.595 -0.214 RESID 648 (I): C 175.243 175.243 177.972 -2.729 RESID 648 (I): CA 63.041 63.041 65.294 -2.253 RESID 648 (I): CB 35.962 35.962 37.754 -1.792 RESID 648 (I): H 8.152 8.152 7.474 0.678 RESID 649 (L): N 117.310 117.310 119.596 -2.286 RESID 649 (L): HA 3.873 3.873 3.811 0.062 RESID 649 (L): C 176.439 176.439 179.019 -2.580 RESID 649 (L): CA 55.885 55.885 58.297 -2.412 RESID 649 (L): CB 39.306 39.306 41.321 -2.015 RESID 649 (L): H 8.638 8.638 8.596 0.042 RESID 650 (K): N 118.810 118.810 119.750 -0.940 RESID 650 (K): HA 4.046 4.046 3.893 0.153 RESID 650 (K): C 176.801 176.801 178.638 -1.837 RESID 650 (K): CA 57.051 57.051 59.717 -2.666 RESID 650 (K): CB 30.064 30.064 32.147 -2.083 RESID 650 (K): H 7.296 7.296 7.883 -0.587 RESID 651 (E): N 117.713 117.713 119.105 -1.392 RESID 651 (E): HA 4.108 4.108 4.015 0.093 RESID 651 (E): C 176.903 176.903 178.972 -2.069 RESID 651 (E): CA 55.810 55.810 59.381 -3.571 RESID 651 (E): CB 27.448 27.448 29.520 -2.072 RESID 651 (E): H 8.036 8.036 8.225 -0.189 RESID 652 (A): N 121.206 121.206 120.938 0.268 RESID 652 (A): HA 3.998 3.998 4.055 -0.057 RESID 652 (A): C 176.766 176.766 179.968 -3.202 RESID 652 (A): CA 51.734 51.734 55.331 -3.597 RESID 652 (A): CB 15.316 15.316 18.330 -3.014 RESID 652 (A): H 8.973 8.973 8.477 0.496 RESID 653 (Q): N 117.768 117.768 118.266 -0.498 RESID 653 (Q): HA 4.477 4.477 4.308 0.169 RESID 653 (Q): C 177.388 177.388 178.989 -1.601 RESID 653 (Q): CA 56.060 56.060 58.370 -2.309 RESID 653 (Q): CB 26.769 26.769 28.923 -2.154 RESID 653 (Q): H 8.059 8.059 8.052 0.007 RESID 654 (Q): N 117.979 117.979 119.088 -1.109 RESID 654 (Q): HA 4.177 4.177 4.041 0.136 RESID 654 (Q): C 174.834 174.834 178.283 -3.449 RESID 654 (Q): CA 55.418 55.418 58.407 -2.989 RESID 654 (Q): CB 25.977 25.977 28.802 -2.825 RESID 654 (Q): H 7.495 7.495 8.196 -0.701 RESID 655 (V): N 110.080 110.080 117.243 -7.163 RESID 655 (V): HA 4.527 4.527 3.860 0.667 RESID 655 (V): C 173.369 173.369 176.992 -3.623 RESID 655 (V): CA 58.067 58.067 64.182 -6.115 RESID 655 (V): CB 28.184 28.184 32.297 -4.114 RESID 655 (V): H 7.197 7.197 8.190 -0.993 RESID 656 (G): N 107.089 107.089 105.788 1.301 RESID 656 (G): C 171.639 171.639 174.603 -2.964 RESID 656 (G): CA 43.311 43.311 44.779 -1.468 RESID 656 (G): H 7.541 7.541 7.790 -0.249 RESID 657 (I): N 121.266 121.266 120.669 0.597 RESID 657 (I): HA 4.134 4.134 4.234 -0.100 RESID 657 (I): C 171.885 171.885 175.551 -3.666 RESID 657 (I): CA 58.230 58.230 61.242 -3.012 RESID 657 (I): CB 35.191 35.191 39.138 -3.947 RESID 657 (I): H 7.633 7.633 8.524 -0.891 RESID 658 (E): N 127.252 127.252 120.094 7.158 RESID 658 (E): HA 4.203 4.203 4.647 -0.444 RESID 658 (E): C 175.316 175.316 177.440 -2.124 RESID 658 (E): CA 54.360 54.360 54.624 -0.264 RESID 658 (E): CB 27.610 27.610 32.119 -4.509 RESID 658 (E): H 8.690 8.690 8.308 0.382 RESID 659 (K): N 124.533 124.533 126.568 -2.035 RESID 659 (K): HA 3.788 3.788 3.805 -0.017 RESID 659 (K): C 175.170 175.170 178.164 -2.994 RESID 659 (K): CA 58.171 58.171 60.209 -2.038 RESID 659 (K): CB 30.117 30.117 31.949 -1.832 RESID 659 (K): H 8.706 8.706 8.514 0.192 RESID 660 (S): N 113.137 113.137 116.084 -2.947 RESID 660 (S): HA 4.273 4.273 4.093 0.180 RESID 660 (S): C 173.939 173.939 176.828 -2.889 RESID 660 (S): CA 58.350 58.350 62.085 -3.735 RESID 660 (S): CB 59.504 59.504 62.504 -3.000 RESID 660 (S): H 8.777 8.777 9.000 -0.223 RESID 661 (N): N 119.986 119.986 120.734 -0.748 RESID 661 (N): HA 4.706 4.706 4.467 0.239 RESID 661 (N): C 174.516 174.516 177.596 -3.080 RESID 661 (N): CA 52.048 52.048 56.374 -4.326 RESID 661 (N): CB 36.743 36.743 38.678 -1.935 RESID 661 (N): H 7.486 7.486 7.836 -0.350 RESID 662 (I): N 120.639 120.639 121.718 -1.079 RESID 662 (I): HA 3.446 3.446 3.603 -0.157 RESID 662 (I): C 174.252 174.252 177.733 -3.481 RESID 662 (I): CA 62.606 62.606 65.943 -3.337 RESID 662 (I): CB 34.423 34.423 37.880 -3.457 RESID 662 (I): H 7.999 7.999 7.942 0.057 RESID 663 (E): N 117.706 117.706 119.182 -1.476 RESID 663 (E): HA 3.790 3.790 3.903 -0.113 RESID 663 (E): C 176.509 176.509 179.188 -2.679 RESID 663 (E): CA 57.708 57.708 59.967 -2.259 RESID 663 (E): CB 26.755 26.755 29.242 -2.487 RESID 663 (E): H 8.190 8.190 8.718 -0.528 RESID 664 (K): N 119.586 119.586 120.411 -0.825 RESID 664 (K): HA 4.053 4.053 4.076 -0.023 RESID 664 (K): C 175.941 175.941 179.019 -3.078 RESID 664 (K): CA 56.581 56.581 59.225 -2.644 RESID 664 (K): CB 29.823 29.823 32.137 -2.314 RESID 664 (K): H 7.590 7.590 7.981 -0.391 RESID 665 (L): N 119.756 119.756 121.329 -1.573 RESID 665 (L): HA 4.080 4.080 4.050 0.030 RESID 665 (L): C 176.700 176.700 179.018 -2.318 RESID 665 (L): CA 55.385 55.385 58.085 -2.700 RESID 665 (L): CB 39.192 39.192 41.322 -2.130 RESID 665 (L): H 8.075 8.075 8.096 -0.021 RESID 666 (L): N 118.788 118.788 115.675 3.113 RESID 666 (L): HA 3.764 3.764 4.054 -0.290 RESID 666 (L): C 176.484 176.484 179.072 -2.588 RESID 666 (L): CA 55.658 55.658 58.386 -2.728 RESID 666 (L): CB 38.611 38.611 40.653 -2.042 RESID 666 (L): H 8.550 8.550 8.567 -0.017 RESID 667 (T): N 115.244 115.244 117.878 -2.634 RESID 667 (T): HA 3.839 3.839 4.054 -0.215 RESID 667 (T): C 173.740 173.740 176.392 -2.652 RESID 667 (T): CA 64.378 64.378 68.114 -3.736 RESID 667 (T): CB 65.748 65.748 68.142 -2.394 RESID 667 (T): H 7.662 7.662 8.173 -0.511 RESID 668 (D): N 122.862 122.862 122.990 -0.128 RESID 668 (D): HA 4.383 4.383 4.422 -0.039 RESID 668 (D): C 177.192 177.192 178.669 -1.477 RESID 668 (D): CA 55.131 55.131 57.242 -2.111 RESID 668 (D): CB 37.886 37.886 40.788 -2.902 RESID 668 (D): H 8.291 8.291 8.110 0.181 RESID 669 (M): N 119.640 119.640 119.509 0.131 RESID 669 (M): HA 3.917 3.917 4.009 -0.092 RESID 669 (M): C 175.414 175.414 178.404 -2.990 RESID 669 (M): CA 57.234 57.234 60.270 -3.035 RESID 669 (M): CB 32.088 32.088 32.674 -0.586 RESID 669 (M): H 8.809 8.809 8.447 0.362 RESID 670 (R): N 122.614 122.614 118.670 3.944 RESID 670 (R): HA 4.517 4.517 4.341 0.176 RESID 670 (R): C 177.928 177.928 178.833 -0.905 RESID 670 (R): CA 56.222 56.222 58.586 -2.364 RESID 670 (R): CB 27.304 27.304 29.794 -2.490 RESID 670 (R): H 8.450 8.450 8.496 -0.046 RESID 671 (K): N 121.976 121.976 119.628 2.348 RESID 671 (K): HA 4.113 4.113 4.193 -0.080 RESID 671 (K): C 176.143 176.143 178.387 -2.244 RESID 671 (K): CA 57.086 57.086 58.537 -1.451 RESID 671 (K): CB 29.504 29.504 32.730 -3.226 RESID 671 (K): H 8.609 8.609 8.280 0.329 RESID 672 (S): N 111.655 111.655 113.334 -1.679 RESID 672 (S): HA 4.469 4.469 4.427 0.042 RESID 672 (S): C 171.692 171.692 174.523 -2.831 RESID 672 (S): CA 56.790 56.790 59.612 -2.822 RESID 672 (S): CB 61.343 61.343 64.148 -2.805 RESID 672 (S): H 7.884 7.884 8.171 -0.287 RESID 673 (G): N 108.029 108.029 108.043 -0.014 RESID 673 (G): C 171.492 171.492 174.262 -2.770 RESID 673 (G): CA 43.275 43.275 45.219 -1.944 RESID 673 (G): H 7.774 7.774 8.024 -0.250 RESID 674 (I): N 116.193 116.193 118.518 -2.325 RESID 674 (I): HA 4.101 4.101 4.129 -0.028 RESID 674 (I): C 173.980 173.980 175.769 -1.789 RESID 674 (I): CA 60.242 60.242 62.989 -2.747 RESID 674 (I): CB 36.804 36.804 39.076 -2.272 RESID 674 (I): H 8.026 8.026 8.239 -0.213 RESID 675 (I): N 108.928 108.928 114.344 -5.416 RESID 675 (I): HA 5.358 5.358 4.287 1.071 RESID 675 (I): C 170.797 170.797 173.928 -3.131 RESID 675 (I): CA 56.024 56.024 59.037 -3.013 RESID 675 (I): CB 39.486 39.486 41.344 -1.858 RESID 675 (I): H 7.120 7.120 7.346 -0.226 RESID 676 (Y): N 118.062 118.062 115.267 2.795 RESID 676 (Y): HA 4.995 4.995 5.048 -0.053 RESID 676 (Y): C 170.020 170.020 173.725 -3.705 RESID 676 (Y): CA 52.893 52.893 55.767 -2.874 RESID 676 (Y): CB 38.516 38.516 41.272 -2.756 RESID 676 (Y): H 9.380 9.380 8.757 0.623 RESID 677 (E): N 123.578 123.578 122.050 1.528 RESID 677 (E): HA 3.826 3.826 4.326 -0.500 RESID 677 (E): C 172.146 172.146 174.955 -2.809 RESID 677 (E): CA 52.476 52.476 54.347 -1.871 RESID 677 (E): CB 26.612 26.612 27.195 -0.583 RESID 677 (E): H 8.951 8.951 8.517 0.434 RESID 678 (A): N 133.220 133.220 125.709 7.511 RESID 678 (A): HA 4.041 4.041 4.146 -0.105 RESID 678 (A): C 175.219 175.219 177.429 -2.210 RESID 678 (A): CA 51.601 51.601 53.593 -1.992 RESID 678 (A): CB 16.599 16.599 19.425 -2.826 RESID 678 (A): H 7.912 7.912 8.674 -0.762 RESID 679 (K): N 115.687 115.687 116.900 -1.213 RESID 679 (K): HA 4.435 4.435 4.754 -0.319 RESID 679 (K): CA 51.016 51.016 52.691 -1.675 RESID 679 (K): CB 30.995 30.995 34.133 -3.138 RESID 679 (K): H 8.215 8.215 7.429 0.786 RESID 680 (P): HA 4.019 4.019 4.474 -0.455 RESID 680 (P): C 174.504 174.504 177.383 -2.879 RESID 680 (P): CA 62.518 62.518 63.752 -1.234 RESID 680 (P): CB 28.315 28.315 31.915 -3.600 RESID 681 (E): N 118.851 118.851 119.304 -0.453 RESID 681 (E): HA 3.438 3.438 4.103 -0.665 RESID 681 (E): C 172.890 172.890 175.602 -2.712 RESID 681 (E): CA 54.481 54.481 58.667 -4.186 RESID 681 (E): CB 24.789 24.789 29.526 -4.737 RESID 681 (E): H 10.003 10.003 9.063 0.940 RESID 682 (C): N 120.934 120.934 119.024 1.910 RESID 682 (C): HA 5.027 5.027 5.264 -0.237 RESID 682 (C): C 171.905 171.905 173.590 -1.685 RESID 682 (C): CA 54.244 54.244 57.407 -3.163 RESID 682 (C): CB 45.295 45.295 28.828 16.467 RESID 682 (C): H 7.860 7.860 7.537 0.323 RESID 683 (Y): N 126.183 126.183 123.869 2.314 RESID 683 (Y): HA 5.224 5.224 5.117 0.107 RESID 683 (Y): C 173.008 173.008 174.864 -1.856 RESID 683 (Y): CA 56.568 56.568 55.992 0.576 RESID 683 (Y): CB 40.952 40.952 41.015 -0.063 RESID 683 (Y): H 9.297 9.297 9.518 -0.221 RESID 684 (K): N 118.604 118.604 120.734 -2.130 RESID 684 (K): HA 4.437 4.437 4.824 -0.387 RESID 684 (K): C 171.628 171.628 175.154 -3.526 RESID 684 (K): CA 52.303 52.303 53.139 -0.836 RESID 684 (K): CB 34.677 34.677 36.863 -2.186 RESID 684 (K): H 8.630 8.630 9.315 -0.685 RESID 685 (K): N 122.869 122.869 124.902 -2.033 RESID 685 (K): HA 4.644 4.644 3.839 0.805 RESID 685 (K): C 173.337 173.337 176.501 -3.164 RESID 685 (K): CA 54.253 54.253 57.012 -2.759 RESID 685 (K): CB 30.927 30.927 33.032 -2.106 RESID 685 (K): H 8.969 8.969 8.599 0.370 N HA C CA CB H RESID 602 (H): ----- 0.206 -3.372 -4.110 -2.155 ----- RESID 603 (M): 3.807 -0.203 -1.776 -2.058 -4.505 0.178 RESID 604 (G): 2.240 ----- -1.273 -1.805 ----- 0.010 RESID 605 (E): 1.470 -0.286 -2.208 -1.209 -3.563 0.061 RESID 606 (S): 1.207 -0.019 -3.476 -2.534 -2.164 -0.103 RESID 607 (G): -0.313 ----- -3.096 -1.730 ----- 0.215 RESID 608 (K): 0.676 0.151 -2.323 -2.852 -2.078 -0.097 RESID 609 (I): 6.407 -0.077 -1.323 -2.852 -3.336 0.880 RESID 610 (D): -0.003 -0.076 -1.862 -2.297 -5.164 0.245 RESID 611 (I): 3.585 -0.285 -3.513 -2.464 -3.326 0.058 RESID 612 (D): 0.758 0.150 -3.244 -4.599 -2.703 -0.954 RESID 613 (T): 1.643 0.006 -1.966 -3.278 -2.196 -0.389 RESID 614 (I): 3.580 -0.217 -3.044 -1.575 -2.454 0.333 RESID 615 (M): 0.709 -0.119 -4.399 -3.809 -2.317 -0.288 RESID 616 (T): 1.836 -0.102 -3.265 -3.601 -2.613 -0.435 RESID 617 (G): 5.216 ----- -2.289 -2.736 ----- 0.775 RESID 618 (K): 0.411 -0.198 ----- -1.890 -4.590 0.190 RESID 619 (P): ----- 0.058 -2.580 -5.090 -2.816 ----- RESID 620 (K): 9.445 -0.444 -3.400 -1.099 -2.612 0.819 RESID 621 (S): -2.998 0.280 -2.806 -4.569 -1.920 0.076 RESID 622 (A): -1.581 0.201 -2.511 -2.500 -2.076 -0.616 RESID 623 (R): -0.598 0.007 -2.894 -1.848 -2.002 0.258 RESID 624 (E): -1.757 -0.137 -1.345 -2.138 -2.128 -0.071 RESID 625 (K): 1.118 -0.456 -3.303 -1.095 -2.350 0.029 RESID 626 (M): -2.119 -0.226 -3.039 -1.687 -1.934 -0.227 RESID 627 (M): -0.302 0.071 -2.075 -2.770 -2.384 -0.202 RESID 628 (K): -0.337 0.138 -3.041 -4.154 -3.380 0.158 RESID 629 (I): -1.989 -0.062 -3.295 -3.092 -4.105 -0.075 RESID 630 (I): 5.927 -0.304 -3.572 -1.931 -2.720 -0.054 RESID 631 (E): -0.403 -0.311 -1.685 -0.734 -2.518 0.194 RESID 632 (I): -0.200 -0.067 -2.710 -1.262 -0.663 -0.166 RESID 633 (I): 0.451 -0.234 -3.823 -2.225 -2.181 0.443 RESID 634 (D): -1.172 0.067 -1.861 -3.075 -2.310 0.511 RESID 635 (S): -0.190 -0.062 -1.080 -1.657 -2.434 -0.233 RESID 636 (L): 3.274 -0.126 -2.110 -2.291 -2.831 0.469 RESID 637 (A): -0.762 -0.325 -3.983 -4.139 -3.299 0.228 RESID 638 (V): 0.627 0.076 -1.869 -2.175 -2.800 -0.793 RESID 639 (S): 0.988 -0.046 -2.476 -2.203 -3.038 -0.180 RESID 640 (S): -0.919 -0.115 -3.452 -1.449 -2.671 -0.246 RESID 641 (E): -1.545 -0.145 -2.798 -1.700 -2.262 -0.497 RESID 642 (C): -6.414 -0.183 -5.368 -5.960 9.254 0.379 RESID 643 (A): -0.686 0.202 -3.839 -3.922 0.010 0.860 RESID 644 (K): 2.369 0.137 -0.758 -2.406 -1.953 1.043 RESID 645 (V): -2.483 0.185 -3.352 -1.665 -1.672 -0.759 RESID 646 (K): -2.937 0.127 -2.410 -3.060 -2.791 -0.562 RESID 647 (D): -0.564 0.168 -3.457 -2.747 -1.706 -0.804 RESID 648 (I): 1.072 -0.214 -2.729 -2.253 -1.792 0.678 RESID 649 (L): -2.286 0.062 -2.580 -2.412 -2.015 0.042 RESID 650 (K): -0.940 0.153 -1.837 -2.666 -2.083 -0.587 RESID 651 (E): -1.392 0.093 -2.069 -3.571 -2.072 -0.189 RESID 652 (A): 0.268 -0.057 -3.202 -3.597 -3.014 0.496 RESID 653 (Q): -0.498 0.169 -1.601 -2.309 -2.154 0.007 RESID 654 (Q): -1.109 0.136 -3.449 -2.989 -2.825 -0.701 RESID 655 (V): -7.163 0.667 -3.623 -6.115 -4.114 -0.993 RESID 656 (G): 1.301 ----- -2.964 -1.468 ----- -0.249 RESID 657 (I): 0.597 -0.100 -3.666 -3.012 -3.947 -0.891 RESID 658 (E): 7.158 -0.444 -2.124 -0.264 -4.509 0.382 RESID 659 (K): -2.035 -0.017 -2.994 -2.038 -1.832 0.192 RESID 660 (S): -2.947 0.180 -2.889 -3.735 -3.000 -0.223 RESID 661 (N): -0.748 0.239 -3.080 -4.326 -1.935 -0.350 RESID 662 (I): -1.079 -0.157 -3.481 -3.337 -3.457 0.057 RESID 663 (E): -1.476 -0.113 -2.679 -2.259 -2.487 -0.528 RESID 664 (K): -0.825 -0.023 -3.078 -2.644 -2.314 -0.391 RESID 665 (L): -1.573 0.030 -2.318 -2.700 -2.130 -0.021 RESID 666 (L): 3.113 -0.290 -2.588 -2.728 -2.042 -0.017 RESID 667 (T): -2.634 -0.215 -2.652 -3.736 -2.394 -0.511 RESID 668 (D): -0.128 -0.039 -1.477 -2.111 -2.902 0.181 RESID 669 (M): 0.131 -0.092 -2.990 -3.035 -0.586 0.362 RESID 670 (R): 3.944 0.176 -0.905 -2.364 -2.490 -0.046 RESID 671 (K): 2.348 -0.080 -2.244 -1.451 -3.226 0.329 RESID 672 (S): -1.679 0.042 -2.831 -2.822 -2.805 -0.287 RESID 673 (G): -0.014 ----- -2.770 -1.944 ----- -0.250 RESID 674 (I): -2.325 -0.028 -1.789 -2.747 -2.272 -0.213 RESID 675 (I): -5.416 1.071 -3.131 -3.013 -1.858 -0.226 RESID 676 (Y): 2.795 -0.053 -3.705 -2.874 -2.756 0.623 RESID 677 (E): 1.528 -0.500 -2.809 -1.871 -0.583 0.434 RESID 678 (A): 7.511 -0.105 -2.210 -1.992 -2.826 -0.762 RESID 679 (K): -1.213 -0.319 ----- -1.675 -3.138 0.786 RESID 680 (P): ----- -0.455 -2.879 -1.234 -3.600 ----- RESID 681 (E): -0.453 -0.665 -2.712 -4.186 -4.737 0.940 RESID 682 (C): 1.910 -0.237 -1.685 -3.163 16.467 0.323 RESID 683 (Y): 2.314 0.107 -1.856 0.576 -0.063 -0.221 RESID 684 (K): -2.130 -0.387 -3.526 -0.836 -2.186 -0.685 RESID 685 (K): -2.033 0.805 -3.164 -2.759 -2.106 0.370 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 81 Average Difference: -0.264 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 90 Average Difference: 0.036 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.825 ppm Count: 82 Average Difference: 2.703 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 2.835 ppm Count: 85 Average Difference: 2.596 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 3.418 ppm Count: 80 Average Difference: 2.165 +/- 2.661 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 81 Average Difference: 0.018 +/- 0.474 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 601 (S): HA 4.475 4.475 4.186 0.289 RESID 601 (S): CA 55.508 55.508 59.772 -4.264 RESID 601 (S): CB 61.220 61.220 63.026 -1.806 RESID 602 (H): HA 4.616 4.616 4.237 0.379 RESID 602 (H): C 172.320 172.320 174.303 -1.983 RESID 602 (H): CA 53.854 53.854 56.673 -2.819 RESID 602 (H): CB 28.083 28.083 29.545 -1.462 RESID 603 (M): N 121.862 121.862 119.277 2.585 RESID 603 (M): HA 4.425 4.425 4.319 0.106 RESID 603 (M): C 173.948 173.948 176.875 -2.927 RESID 603 (M): CA 53.108 53.108 57.084 -3.977 RESID 603 (M): CB 30.049 30.049 33.895 -3.846 RESID 603 (M): H 8.394 8.394 7.962 0.432 RESID 604 (G): N 110.382 110.382 108.746 1.636 RESID 604 (G): C 171.590 171.590 173.285 -1.695 RESID 604 (G): CA 42.617 42.617 44.714 -2.097 RESID 604 (G): H 8.411 8.411 8.357 0.054 RESID 605 (E): N 120.709 120.709 122.005 -1.296 RESID 605 (E): HA 4.307 4.307 5.138 -0.831 RESID 605 (E): C 174.220 174.220 176.188 -1.968 RESID 605 (E): CA 53.966 53.966 55.446 -1.480 RESID 605 (E): CB 27.611 27.611 32.641 -5.029 RESID 605 (E): H 8.282 8.282 8.592 -0.310 RESID 606 (S): N 116.679 116.679 115.498 1.181 RESID 606 (S): HA 4.405 4.405 4.784 -0.379 RESID 606 (S): C 172.455 172.455 173.048 -0.593 RESID 606 (S): CA 56.028 56.028 58.244 -2.216 RESID 606 (S): CB 61.039 61.039 64.078 -3.039 RESID 606 (S): H 8.420 8.420 8.605 -0.185 RESID 607 (G): N 110.716 110.716 110.010 0.706 RESID 607 (G): C 171.173 171.173 173.807 -2.634 RESID 607 (G): CA 42.641 42.641 44.784 -2.143 RESID 607 (G): H 8.386 8.386 8.433 -0.047 RESID 608 (K): N 120.785 120.785 119.371 1.414 RESID 608 (K): HA 4.339 4.339 4.418 -0.079 RESID 608 (K): C 173.673 173.673 176.143 -2.470 RESID 608 (K): CA 53.365 53.365 55.585 -2.220 RESID 608 (K): CB 30.531 30.531 32.266 -1.735 RESID 608 (K): H 8.008 8.008 8.310 -0.302 RESID 609 (I): N 122.404 122.404 121.204 1.200 RESID 609 (I): HA 4.149 4.149 4.115 0.034 RESID 609 (I): C 172.675 172.675 175.654 -2.979 RESID 609 (I): CA 58.003 58.003 60.881 -2.878 RESID 609 (I): CB 36.204 36.204 38.448 -2.244 RESID 609 (I): H 8.186 8.186 7.947 0.239 RESID 610 (D): N 125.357 125.357 128.081 -2.724 RESID 610 (D): HA 4.703 4.703 4.743 -0.040 RESID 610 (D): C 173.668 173.668 175.653 -1.985 RESID 610 (D): CA 50.702 50.702 53.208 -2.506 RESID 610 (D): CB 38.690 38.690 42.170 -3.480 RESID 610 (D): H 8.369 8.369 8.423 -0.054 RESID 611 (I): N 122.494 122.494 119.949 2.545 RESID 611 (I): HA 3.909 3.909 4.054 -0.145 RESID 611 (I): C 173.618 173.618 176.595 -2.977 RESID 611 (I): CA 60.040 60.040 62.988 -2.948 RESID 611 (I): CB 35.798 35.798 38.075 -2.277 RESID 611 (I): H 8.284 8.284 8.116 0.168 RESID 612 (D): N 121.440 121.440 119.278 2.162 RESID 612 (D): HA 4.434 4.434 4.363 0.071 RESID 612 (D): C 175.129 175.129 178.250 -3.121 RESID 612 (D): CA 53.766 53.766 57.337 -3.571 RESID 612 (D): CB 38.138 38.138 39.170 -1.032 RESID 612 (D): H 8.279 8.279 8.487 -0.208 RESID 613 (T): N 114.422 114.422 113.967 0.455 RESID 613 (T): HA 4.106 4.106 4.110 -0.004 RESID 613 (T): C 173.338 173.338 176.252 -2.914 RESID 613 (T): CA 61.545 61.545 64.889 -3.345 RESID 613 (T): CB 66.267 66.267 68.410 -2.143 RESID 613 (T): H 7.866 7.866 8.366 -0.500 RESID 614 (I): N 121.654 121.654 121.454 0.200 RESID 614 (I): HA 4.029 4.029 4.020 0.009 RESID 614 (I): C 174.471 174.471 177.742 -3.271 RESID 614 (I): CA 60.173 60.173 63.419 -3.246 RESID 614 (I): CB 35.815 35.815 37.290 -1.475 RESID 614 (I): H 7.819 7.819 7.603 0.216 RESID 615 (M): N 119.713 119.713 116.637 3.076 RESID 615 (M): HA 4.478 4.478 4.751 -0.273 RESID 615 (M): C 174.075 174.075 178.107 -4.032 RESID 615 (M): CA 52.764 52.764 56.389 -3.625 RESID 615 (M): CB 29.337 29.337 31.682 -2.345 RESID 615 (M): H 8.188 8.188 8.138 0.050 RESID 616 (T): N 114.770 114.770 115.225 -0.455 RESID 616 (T): HA 4.099 4.099 4.188 -0.089 RESID 616 (T): C 172.535 172.535 176.064 -3.529 RESID 616 (T): CA 61.112 61.112 64.958 -3.846 RESID 616 (T): CB 66.617 66.617 69.369 -2.752 RESID 616 (T): H 7.722 7.722 8.366 -0.644 RESID 617 (G): N 111.384 111.384 106.147 5.237 RESID 617 (G): C 171.437 171.437 173.652 -2.215 RESID 617 (G): CA 42.442 42.442 45.148 -2.706 RESID 617 (G): H 8.431 8.431 7.687 0.744 RESID 618 (K): N 120.996 120.996 121.033 -0.037 RESID 618 (K): HA 4.667 4.667 4.852 -0.185 RESID 618 (K): CA 50.828 50.828 52.843 -2.015 RESID 618 (K): CB 29.477 29.477 34.158 -4.681 RESID 618 (K): H 7.821 7.821 7.832 -0.011 RESID 619 (P): HA 4.469 4.469 4.530 -0.061 RESID 619 (P): C 174.453 174.453 178.168 -3.715 RESID 619 (P): CA 60.192 60.192 62.305 -2.113 RESID 619 (P): CB 29.580 29.580 32.788 -3.208 RESID 620 (K): N 123.464 123.464 121.443 2.021 RESID 620 (K): HA 4.046 4.046 3.869 0.177 RESID 620 (K): C 174.895 174.895 178.549 -3.654 RESID 620 (K): CA 56.289 56.289 59.873 -3.584 RESID 620 (K): CB 30.454 30.454 31.528 -1.074 RESID 620 (K): H 8.728 8.728 8.674 0.054 RESID 621 (S): N 113.921 113.921 115.383 -1.462 RESID 621 (S): HA 4.336 4.336 4.132 0.204 RESID 621 (S): C 173.149 173.149 176.019 -2.870 RESID 621 (S): CA 56.691 56.691 60.945 -4.254 RESID 621 (S): CB 60.689 60.689 62.549 -1.860 RESID 621 (S): H 8.531 8.531 8.217 0.314 RESID 622 (A): N 124.177 124.177 123.232 0.945 RESID 622 (A): HA 4.168 4.168 3.979 0.189 RESID 622 (A): C 176.804 176.804 179.139 -2.335 RESID 622 (A): CA 52.368 52.368 55.431 -3.062 RESID 622 (A): CB 15.854 15.854 18.032 -2.178 RESID 622 (A): H 7.835 7.835 8.257 -0.422 RESID 623 (R): N 118.263 118.263 118.844 -0.581 RESID 623 (R): HA 3.950 3.950 4.024 -0.074 RESID 623 (R): C 175.683 175.683 178.696 -3.013 RESID 623 (R): CA 57.163 57.163 59.010 -1.847 RESID 623 (R): CB 27.451 27.451 29.395 -1.944 RESID 623 (R): H 8.148 8.148 7.826 0.322 RESID 624 (E): N 117.953 117.953 120.278 -2.325 RESID 624 (E): HA 3.968 3.968 4.077 -0.109 RESID 624 (E): C 177.204 177.204 178.869 -1.665 RESID 624 (E): CA 56.857 56.857 59.169 -2.312 RESID 624 (E): CB 26.967 26.967 29.144 -2.177 RESID 624 (E): H 8.143 8.143 8.588 -0.445 RESID 625 (K): N 119.222 119.222 118.872 0.350 RESID 625 (K): HA 3.857 3.857 4.229 -0.372 RESID 625 (K): C 175.480 175.480 179.007 -3.527 RESID 625 (K): CA 57.487 57.487 58.964 -1.476 RESID 625 (K): CB 30.663 30.663 32.856 -2.193 RESID 625 (K): H 7.772 7.772 7.966 -0.194 RESID 626 (M): N 117.883 117.883 120.075 -2.192 RESID 626 (M): HA 3.807 3.807 4.014 -0.207 RESID 626 (M): C 175.278 175.278 178.583 -3.305 RESID 626 (M): CA 57.782 57.782 59.537 -1.755 RESID 626 (M): CB 30.657 30.657 32.758 -2.102 RESID 626 (M): H 8.367 8.367 8.633 -0.266 RESID 627 (M): N 116.185 116.185 116.732 -0.547 RESID 627 (M): HA 4.152 4.152 4.009 0.143 RESID 627 (M): C 176.393 176.393 178.345 -1.952 RESID 627 (M): CA 55.359 55.359 58.197 -2.838 RESID 627 (M): CB 28.803 28.803 31.213 -2.410 RESID 627 (M): H 8.197 8.197 8.701 -0.504 RESID 628 (K): N 119.859 119.859 120.069 -0.210 RESID 628 (K): HA 4.200 4.200 4.290 -0.090 RESID 628 (K): C 175.885 175.885 179.586 -3.701 RESID 628 (K): CA 55.077 55.077 59.048 -3.971 RESID 628 (K): CB 28.531 28.531 32.032 -3.501 RESID 628 (K): H 7.700 7.700 7.612 0.088 RESID 629 (I): N 119.001 119.001 120.137 -1.136 RESID 629 (I): HA 3.548 3.548 3.651 -0.103 RESID 629 (I): C 174.891 174.891 178.084 -3.193 RESID 629 (I): CA 62.265 62.265 66.000 -3.735 RESID 629 (I): CB 33.849 33.849 37.880 -4.032 RESID 629 (I): H 7.970 7.970 8.317 -0.347 RESID 630 (I): N 120.737 120.737 117.424 3.313 RESID 630 (I): HA 3.467 3.467 3.641 -0.174 RESID 630 (I): C 173.875 173.875 177.772 -3.897 RESID 630 (I): CA 62.754 62.754 64.761 -2.007 RESID 630 (I): CB 34.277 34.277 36.856 -2.579 RESID 630 (I): H 8.213 8.213 8.408 -0.195 RESID 631 (E): N 119.546 119.546 120.980 -1.434 RESID 631 (E): HA 4.065 4.065 3.927 0.138 RESID 631 (E): C 177.300 177.300 178.925 -1.625 RESID 631 (E): CA 56.980 56.980 60.102 -3.122 RESID 631 (E): CB 26.993 26.993 29.670 -2.677 RESID 631 (E): H 7.742 7.742 8.043 -0.301 RESID 632 (I): N 121.547 121.547 120.561 0.986 RESID 632 (I): HA 3.683 3.683 3.656 0.027 RESID 632 (I): C 175.454 175.454 177.992 -2.538 RESID 632 (I): CA 62.656 62.656 65.688 -3.032 RESID 632 (I): CB 35.830 35.830 37.878 -2.048 RESID 632 (I): H 8.013 8.013 7.967 0.046 RESID 633 (I): N 121.605 121.605 120.016 1.589 RESID 633 (I): HA 3.335 3.335 3.517 -0.182 RESID 633 (I): C 174.558 174.558 177.732 -3.174 RESID 633 (I): CA 63.919 63.919 65.772 -1.853 RESID 633 (I): CB 35.284 35.284 37.125 -1.841 RESID 633 (I): H 8.594 8.594 8.376 0.218 RESID 634 (D): N 118.706 118.706 120.253 -1.547 RESID 634 (D): HA 4.435 4.435 4.255 0.180 RESID 634 (D): C 176.574 176.574 178.561 -1.987 RESID 634 (D): CA 54.571 54.571 57.795 -3.224 RESID 634 (D): CB 37.914 37.914 41.027 -3.113 RESID 634 (D): H 8.724 8.724 8.489 0.235 RESID 635 (S): N 114.064 114.064 115.881 -1.817 RESID 635 (S): HA 4.232 4.232 4.174 0.058 RESID 635 (S): C 174.487 174.487 176.831 -2.344 RESID 635 (S): CA 58.540 58.540 61.314 -2.774 RESID 635 (S): CB 60.319 60.319 63.134 -2.815 RESID 635 (S): H 7.992 7.992 7.924 0.068 RESID 636 (L): N 122.493 122.493 121.223 1.270 RESID 636 (L): HA 4.254 4.254 3.955 0.299 RESID 636 (L): C 176.194 176.194 178.642 -2.448 RESID 636 (L): CA 54.095 54.095 57.829 -3.734 RESID 636 (L): CB 39.706 39.706 42.007 -2.301 RESID 636 (L): H 8.169 8.169 8.409 -0.240 RESID 637 (A): N 121.891 121.891 117.566 4.325 RESID 637 (A): HA 4.089 4.089 4.318 -0.229 RESID 637 (A): C 175.131 175.131 177.733 -2.602 RESID 637 (A): CA 50.336 50.336 53.431 -3.095 RESID 637 (A): CB 15.488 15.488 18.399 -2.911 RESID 637 (A): H 8.482 8.482 8.518 -0.036 RESID 638 (V): N 117.140 117.140 117.697 -0.557 RESID 638 (V): HA 3.935 3.935 4.177 -0.242 RESID 638 (V): C 174.712 174.712 177.191 -2.479 RESID 638 (V): CA 62.001 62.001 64.212 -2.211 RESID 638 (V): CB 29.351 29.351 32.617 -3.266 RESID 638 (V): H 7.291 7.291 7.424 -0.133 RESID 639 (S): N 114.143 114.143 115.478 -1.335 RESID 639 (S): HA 4.481 4.481 4.405 0.076 RESID 639 (S): C 172.122 172.122 174.238 -2.116 RESID 639 (S): CA 56.002 56.002 60.333 -4.331 RESID 639 (S): CB 60.921 60.921 63.735 -2.814 RESID 639 (S): H 7.918 7.918 8.191 -0.273 RESID 640 (S): N 115.370 115.370 113.533 1.837 RESID 640 (S): HA 4.711 4.711 4.595 0.116 RESID 640 (S): C 171.185 171.185 173.439 -2.254 RESID 640 (S): CA 55.009 55.009 56.916 -1.907 RESID 640 (S): CB 61.974 61.974 64.409 -2.435 RESID 640 (S): H 7.765 7.765 7.504 0.261 RESID 641 (E): N 119.994 119.994 119.707 0.287 RESID 641 (E): HA 4.044 4.044 4.163 -0.119 RESID 641 (E): C 173.167 173.167 175.766 -2.599 RESID 641 (E): CA 56.651 56.651 58.808 -2.157 RESID 641 (E): CB 27.484 27.484 30.041 -2.557 RESID 641 (E): H 8.363 8.363 8.711 -0.348 RESID 642 (C): N 110.257 110.257 112.750 -2.493 RESID 642 (C): HA 4.459 4.459 4.681 -0.222 RESID 642 (C): C 168.058 168.058 173.283 -5.225 RESID 642 (C): CA 50.946 50.946 55.984 -5.038 RESID 642 (C): CB 41.361 41.361 31.618 9.743 RESID 642 (C): H 7.881 7.881 7.374 0.507 RESID 643 (A): N 123.922 123.922 124.555 -0.633 RESID 643 (A): HA 4.638 4.638 4.539 0.099 RESID 643 (A): C 172.517 172.517 176.489 -3.972 RESID 643 (A): CA 47.620 47.620 50.963 -3.343 RESID 643 (A): CB 19.444 19.444 19.169 0.275 RESID 643 (A): H 9.787 9.787 8.979 0.808 RESID 644 (K): N 128.479 128.479 126.135 2.344 RESID 644 (K): HA 4.511 4.511 4.445 0.066 RESID 644 (K): C 176.945 176.945 177.505 -0.560 RESID 644 (K): CA 54.338 54.338 56.479 -2.141 RESID 644 (K): CB 29.942 29.942 32.154 -2.212 RESID 644 (K): H 9.809 9.809 8.539 1.270 RESID 645 (V): N 124.257 124.257 126.804 -2.547 RESID 645 (V): HA 3.648 3.648 3.534 0.114 RESID 645 (V): C 173.996 173.996 177.596 -3.600 RESID 645 (V): CA 64.862 64.862 66.652 -1.790 RESID 645 (V): CB 29.201 29.201 31.387 -2.186 RESID 645 (V): H 8.458 8.458 9.132 -0.674 RESID 646 (K): N 117.598 117.598 119.946 -2.348 RESID 646 (K): HA 4.007 4.007 3.915 0.092 RESID 646 (K): C 176.047 176.047 178.960 -2.913 RESID 646 (K): CA 57.245 57.245 59.942 -2.697 RESID 646 (K): CB 29.398 29.398 31.581 -2.183 RESID 646 (K): H 8.706 8.706 8.394 0.312 RESID 647 (D): N 119.229 119.229 119.938 -0.709 RESID 647 (D): HA 4.618 4.618 4.512 0.106 RESID 647 (D): C 175.211 175.211 178.543 -3.332 RESID 647 (D): CA 54.323 54.323 57.026 -2.703 RESID 647 (D): CB 38.738 38.738 40.722 -1.984 RESID 647 (D): H 7.012 7.012 7.961 -0.949 RESID 648 (I): N 121.939 121.939 120.938 1.001 RESID 648 (I): HA 3.381 3.381 3.558 -0.177 RESID 648 (I): C 175.243 175.243 177.907 -2.664 RESID 648 (I): CA 63.041 63.041 65.753 -2.712 RESID 648 (I): CB 35.962 35.962 37.828 -1.866 RESID 648 (I): H 8.152 8.152 7.712 0.440 RESID 649 (L): N 117.310 117.310 120.263 -2.953 RESID 649 (L): HA 3.873 3.873 3.767 0.106 RESID 649 (L): C 176.439 176.439 178.979 -2.540 RESID 649 (L): CA 55.885 55.885 58.456 -2.571 RESID 649 (L): CB 39.306 39.306 41.313 -2.007 RESID 649 (L): H 8.638 8.638 8.459 0.179 RESID 650 (K): N 118.810 118.810 119.727 -0.917 RESID 650 (K): HA 4.046 4.046 3.863 0.183 RESID 650 (K): C 176.801 176.801 179.113 -2.312 RESID 650 (K): CA 57.051 57.051 59.983 -2.932 RESID 650 (K): CB 30.064 30.064 32.222 -2.158 RESID 650 (K): H 7.296 7.296 8.136 -0.840 RESID 651 (E): N 117.713 117.713 118.328 -0.615 RESID 651 (E): HA 4.108 4.108 4.080 0.028 RESID 651 (E): C 176.903 176.903 179.178 -2.275 RESID 651 (E): CA 55.810 55.810 58.687 -2.877 RESID 651 (E): CB 27.448 27.448 28.962 -1.514 RESID 651 (E): H 8.036 8.036 8.318 -0.282 RESID 652 (A): N 121.206 121.206 122.223 -1.017 RESID 652 (A): HA 3.998 3.998 4.102 -0.104 RESID 652 (A): C 176.766 176.766 179.960 -3.194 RESID 652 (A): CA 51.734 51.734 55.166 -3.432 RESID 652 (A): CB 15.316 15.316 18.172 -2.856 RESID 652 (A): H 8.973 8.973 8.482 0.491 RESID 653 (Q): N 117.768 117.768 117.904 -0.136 RESID 653 (Q): HA 4.477 4.477 4.341 0.136 RESID 653 (Q): C 177.388 177.388 178.765 -1.377 RESID 653 (Q): CA 56.060 56.060 58.554 -2.494 RESID 653 (Q): CB 26.769 26.769 28.814 -2.045 RESID 653 (Q): H 8.059 8.059 8.284 -0.225 RESID 654 (Q): N 117.979 117.979 118.605 -0.626 RESID 654 (Q): HA 4.177 4.177 4.103 0.074 RESID 654 (Q): C 174.834 174.834 178.634 -3.800 RESID 654 (Q): CA 55.418 55.418 58.008 -2.590 RESID 654 (Q): CB 25.977 25.977 28.507 -2.530 RESID 654 (Q): H 7.495 7.495 8.129 -0.634 RESID 655 (V): N 110.080 110.080 116.739 -6.659 RESID 655 (V): HA 4.527 4.527 3.859 0.668 RESID 655 (V): C 173.369 173.369 176.852 -3.483 RESID 655 (V): CA 58.067 58.067 64.436 -6.369 RESID 655 (V): CB 28.184 28.184 32.073 -3.889 RESID 655 (V): H 7.197 7.197 8.127 -0.930 RESID 656 (G): N 107.089 107.089 105.883 1.206 RESID 656 (G): C 171.639 171.639 174.377 -2.738 RESID 656 (G): CA 43.311 43.311 44.792 -1.481 RESID 656 (G): H 7.541 7.541 7.812 -0.271 RESID 657 (I): N 121.266 121.266 120.747 0.519 RESID 657 (I): HA 4.134 4.134 4.266 -0.132 RESID 657 (I): C 171.885 171.885 175.372 -3.487 RESID 657 (I): CA 58.230 58.230 60.730 -2.500 RESID 657 (I): CB 35.191 35.191 39.448 -4.257 RESID 657 (I): H 7.633 7.633 8.411 -0.778 RESID 658 (E): N 127.252 127.252 121.411 5.841 RESID 658 (E): HA 4.203 4.203 4.580 -0.377 RESID 658 (E): C 175.316 175.316 176.885 -1.569 RESID 658 (E): CA 54.360 54.360 54.674 -0.314 RESID 658 (E): CB 27.610 27.610 31.379 -3.769 RESID 658 (E): H 8.690 8.690 8.500 0.190 RESID 659 (K): N 124.533 124.533 127.262 -2.729 RESID 659 (K): HA 3.788 3.788 3.795 -0.007 RESID 659 (K): C 175.170 175.170 177.810 -2.640 RESID 659 (K): CA 58.171 58.171 59.998 -1.827 RESID 659 (K): CB 30.117 30.117 31.694 -1.577 RESID 659 (K): H 8.706 8.706 9.085 -0.379 RESID 660 (S): N 113.137 113.137 114.800 -1.663 RESID 660 (S): HA 4.273 4.273 4.298 -0.025 RESID 660 (S): C 173.939 173.939 176.524 -2.585 RESID 660 (S): CA 58.350 58.350 60.552 -2.202 RESID 660 (S): CB 59.504 59.504 62.833 -3.329 RESID 660 (S): H 8.777 8.777 8.843 -0.066 RESID 661 (N): N 119.986 119.986 119.773 0.213 RESID 661 (N): HA 4.706 4.706 4.435 0.271 RESID 661 (N): C 174.516 174.516 177.228 -2.712 RESID 661 (N): CA 52.048 52.048 56.706 -4.658 RESID 661 (N): CB 36.743 36.743 38.505 -1.762 RESID 661 (N): H 7.486 7.486 8.255 -0.769 RESID 662 (I): N 120.639 120.639 120.713 -0.074 RESID 662 (I): HA 3.446 3.446 3.737 -0.291 RESID 662 (I): C 174.252 174.252 178.022 -3.770 RESID 662 (I): CA 62.606 62.606 63.756 -1.150 RESID 662 (I): CB 34.423 34.423 36.870 -2.447 RESID 662 (I): H 7.999 7.999 8.112 -0.113 RESID 663 (E): N 117.706 117.706 120.235 -2.529 RESID 663 (E): HA 3.790 3.790 3.893 -0.103 RESID 663 (E): C 176.509 176.509 178.964 -2.455 RESID 663 (E): CA 57.708 57.708 60.175 -2.467 RESID 663 (E): CB 26.755 26.755 29.458 -2.703 RESID 663 (E): H 8.190 8.190 8.511 -0.321 RESID 664 (K): N 119.586 119.586 120.854 -1.268 RESID 664 (K): HA 4.053 4.053 4.124 -0.071 RESID 664 (K): C 175.941 175.941 178.783 -2.842 RESID 664 (K): CA 56.581 56.581 59.045 -2.464 RESID 664 (K): CB 29.823 29.823 31.854 -2.031 RESID 664 (K): H 7.590 7.590 8.329 -0.739 RESID 665 (L): N 119.756 119.756 121.661 -1.905 RESID 665 (L): HA 4.080 4.080 4.087 -0.007 RESID 665 (L): C 176.700 176.700 179.073 -2.373 RESID 665 (L): CA 55.385 55.385 58.795 -3.410 RESID 665 (L): CB 39.192 39.192 41.724 -2.532 RESID 665 (L): H 8.075 8.075 8.128 -0.053 RESID 666 (L): N 118.788 118.788 119.675 -0.887 RESID 666 (L): HA 3.764 3.764 3.703 0.061 RESID 666 (L): C 176.484 176.484 179.048 -2.564 RESID 666 (L): CA 55.658 55.658 58.572 -2.914 RESID 666 (L): CB 38.611 38.611 40.938 -2.326 RESID 666 (L): H 8.550 8.550 8.738 -0.188 RESID 667 (T): N 115.244 115.244 115.733 -0.489 RESID 667 (T): HA 3.839 3.839 4.111 -0.272 RESID 667 (T): C 173.740 173.740 176.962 -3.222 RESID 667 (T): CA 64.378 64.378 67.218 -2.840 RESID 667 (T): CB 65.748 65.748 68.105 -2.357 RESID 667 (T): H 7.662 7.662 7.940 -0.278 RESID 668 (D): N 122.862 122.862 122.667 0.195 RESID 668 (D): HA 4.383 4.383 4.443 -0.060 RESID 668 (D): C 177.192 177.192 178.898 -1.706 RESID 668 (D): CA 55.131 55.131 57.446 -2.315 RESID 668 (D): CB 37.886 37.886 40.483 -2.597 RESID 668 (D): H 8.291 8.291 8.458 -0.167 RESID 669 (M): N 119.640 119.640 118.758 0.882 RESID 669 (M): HA 3.917 3.917 4.165 -0.248 RESID 669 (M): C 175.414 175.414 178.589 -3.175 RESID 669 (M): CA 57.234 57.234 59.282 -2.048 RESID 669 (M): CB 32.088 32.088 32.342 -0.254 RESID 669 (M): H 8.809 8.809 8.546 0.263 RESID 670 (R): N 122.614 122.614 119.984 2.630 RESID 670 (R): HA 4.517 4.517 4.457 0.060 RESID 670 (R): C 177.928 177.928 178.586 -0.658 RESID 670 (R): CA 56.222 56.222 58.619 -2.397 RESID 670 (R): CB 27.304 27.304 29.877 -2.572 RESID 670 (R): H 8.450 8.450 8.622 -0.172 RESID 671 (K): N 121.976 121.976 119.577 2.399 RESID 671 (K): HA 4.113 4.113 4.224 -0.111 RESID 671 (K): C 176.143 176.143 178.394 -2.251 RESID 671 (K): CA 57.086 57.086 58.595 -1.509 RESID 671 (K): CB 29.504 29.504 32.690 -3.186 RESID 671 (K): H 8.609 8.609 8.145 0.464 RESID 672 (S): N 111.655 111.655 112.638 -0.983 RESID 672 (S): HA 4.469 4.469 4.285 0.184 RESID 672 (S): C 171.692 171.692 175.795 -4.103 RESID 672 (S): CA 56.790 56.790 59.849 -3.059 RESID 672 (S): CB 61.343 61.343 64.256 -2.913 RESID 672 (S): H 7.884 7.884 8.119 -0.235 RESID 673 (G): N 108.029 108.029 107.643 0.386 RESID 673 (G): C 171.492 171.492 175.304 -3.812 RESID 673 (G): CA 43.275 43.275 45.193 -1.918 RESID 673 (G): H 7.774 7.774 8.187 -0.413 RESID 674 (I): N 116.193 116.193 120.560 -4.367 RESID 674 (I): HA 4.101 4.101 3.895 0.206 RESID 674 (I): C 173.980 173.980 176.098 -2.118 RESID 674 (I): CA 60.242 60.242 64.425 -4.183 RESID 674 (I): CB 36.804 36.804 38.495 -1.691 RESID 674 (I): H 8.026 8.026 7.832 0.194 RESID 675 (I): N 108.928 108.928 113.326 -4.398 RESID 675 (I): HA 5.358 5.358 4.778 0.580 RESID 675 (I): C 170.797 170.797 174.519 -3.722 RESID 675 (I): CA 56.024 56.024 58.419 -2.395 RESID 675 (I): CB 39.486 39.486 41.894 -2.408 RESID 675 (I): H 7.120 7.120 7.492 -0.372 RESID 676 (Y): N 118.062 118.062 114.848 3.214 RESID 676 (Y): HA 4.995 4.995 5.047 -0.052 RESID 676 (Y): C 170.020 170.020 174.156 -4.136 RESID 676 (Y): CA 52.893 52.893 55.990 -3.097 RESID 676 (Y): CB 38.516 38.516 40.247 -1.731 RESID 676 (Y): H 9.380 9.380 8.424 0.956 RESID 677 (E): N 123.578 123.578 121.839 1.739 RESID 677 (E): HA 3.826 3.826 3.544 0.282 RESID 677 (E): C 172.146 172.146 175.795 -3.649 RESID 677 (E): CA 52.476 52.476 55.522 -3.046 RESID 677 (E): CB 26.612 26.612 27.538 -0.926 RESID 677 (E): H 8.951 8.951 8.769 0.182 RESID 678 (A): N 133.220 133.220 123.530 9.690 RESID 678 (A): HA 4.041 4.041 4.148 -0.107 RESID 678 (A): C 175.219 175.219 177.871 -2.652 RESID 678 (A): CA 51.601 51.601 54.088 -2.487 RESID 678 (A): CB 16.599 16.599 19.436 -2.837 RESID 678 (A): H 7.912 7.912 8.296 -0.384 RESID 679 (K): N 115.687 115.687 114.836 0.851 RESID 679 (K): HA 4.435 4.435 4.821 -0.386 RESID 679 (K): CA 51.016 51.016 52.636 -1.620 RESID 679 (K): CB 30.995 30.995 34.282 -3.287 RESID 679 (K): H 8.215 8.215 7.561 0.654 RESID 680 (P): HA 4.019 4.019 4.303 -0.284 RESID 680 (P): C 174.504 174.504 176.555 -2.051 RESID 680 (P): CA 62.518 62.518 64.356 -1.838 RESID 680 (P): CB 28.315 28.315 32.108 -3.793 RESID 681 (E): N 118.851 118.851 118.556 0.295 RESID 681 (E): HA 3.438 3.438 4.165 -0.727 RESID 681 (E): C 172.890 172.890 175.786 -2.896 RESID 681 (E): CA 54.481 54.481 57.991 -3.510 RESID 681 (E): CB 24.789 24.789 28.861 -4.072 RESID 681 (E): H 10.003 10.003 8.906 1.097 RESID 682 (C): N 120.934 120.934 118.508 2.426 RESID 682 (C): HA 5.027 5.027 5.192 -0.165 RESID 682 (C): C 171.905 171.905 173.747 -1.842 RESID 682 (C): CA 54.244 54.244 57.669 -3.425 RESID 682 (C): CB 45.295 45.295 28.422 16.873 RESID 682 (C): H 7.860 7.860 8.180 -0.320 RESID 683 (Y): N 126.183 126.183 123.293 2.890 RESID 683 (Y): HA 5.224 5.224 4.886 0.338 RESID 683 (Y): C 173.008 173.008 174.801 -1.793 RESID 683 (Y): CA 56.568 56.568 58.027 -1.459 RESID 683 (Y): CB 40.952 40.952 40.535 0.417 RESID 683 (Y): H 9.297 9.297 9.188 0.109 RESID 684 (K): N 118.604 118.604 120.450 -1.846 RESID 684 (K): HA 4.437 4.437 4.690 -0.253 RESID 684 (K): C 171.628 171.628 174.711 -3.083 RESID 684 (K): CA 52.303 52.303 53.975 -1.672 RESID 684 (K): CB 34.677 34.677 36.123 -1.446 RESID 684 (K): H 8.630 8.630 9.094 -0.464 RESID 685 (K): N 122.869 122.869 127.852 -4.983 RESID 685 (K): HA 4.644 4.644 4.080 0.564 RESID 685 (K): C 173.337 173.337 176.232 -2.895 RESID 685 (K): CA 54.253 54.253 56.046 -1.793 RESID 685 (K): CB 30.927 30.927 31.929 -1.002 RESID 685 (K): H 8.969 8.969 8.578 0.391 N HA C CA CB H RESID 602 (H): ----- 0.379 -1.983 -2.819 -1.462 ----- RESID 603 (M): 2.585 0.106 -2.927 -3.977 -3.846 0.432 RESID 604 (G): 1.636 ----- -1.695 -2.097 ----- 0.054 RESID 605 (E): -1.296 -0.831 -1.968 -1.480 -5.029 -0.310 RESID 606 (S): 1.181 -0.379 -0.593 -2.216 -3.039 -0.185 RESID 607 (G): 0.706 ----- -2.634 -2.143 ----- -0.047 RESID 608 (K): 1.414 -0.079 -2.470 -2.220 -1.735 -0.302 RESID 609 (I): 1.200 0.034 -2.979 -2.878 -2.244 0.239 RESID 610 (D): -2.724 -0.040 -1.985 -2.506 -3.480 -0.054 RESID 611 (I): 2.545 -0.145 -2.977 -2.948 -2.277 0.168 RESID 612 (D): 2.162 0.071 -3.121 -3.571 -1.032 -0.208 RESID 613 (T): 0.455 -0.004 -2.914 -3.345 -2.143 -0.500 RESID 614 (I): 0.200 0.009 -3.271 -3.246 -1.475 0.216 RESID 615 (M): 3.076 -0.273 -4.032 -3.625 -2.345 0.050 RESID 616 (T): -0.455 -0.089 -3.529 -3.846 -2.752 -0.644 RESID 617 (G): 5.237 ----- -2.215 -2.706 ----- 0.744 RESID 618 (K): -0.037 -0.185 ----- -2.015 -4.681 -0.011 RESID 619 (P): ----- -0.061 -3.715 -2.113 -3.208 ----- RESID 620 (K): 2.021 0.177 -3.654 -3.584 -1.074 0.054 RESID 621 (S): -1.462 0.204 -2.870 -4.254 -1.860 0.314 RESID 622 (A): 0.945 0.189 -2.335 -3.062 -2.178 -0.422 RESID 623 (R): -0.581 -0.074 -3.013 -1.847 -1.944 0.322 RESID 624 (E): -2.325 -0.109 -1.665 -2.312 -2.177 -0.445 RESID 625 (K): 0.350 -0.372 -3.527 -1.476 -2.193 -0.194 RESID 626 (M): -2.192 -0.207 -3.305 -1.755 -2.102 -0.266 RESID 627 (M): -0.547 0.143 -1.952 -2.838 -2.410 -0.504 RESID 628 (K): -0.210 -0.090 -3.701 -3.971 -3.501 0.088 RESID 629 (I): -1.136 -0.103 -3.193 -3.735 -4.032 -0.347 RESID 630 (I): 3.313 -0.174 -3.897 -2.007 -2.579 -0.195 RESID 631 (E): -1.434 0.138 -1.625 -3.122 -2.677 -0.301 RESID 632 (I): 0.986 0.027 -2.538 -3.032 -2.048 0.046 RESID 633 (I): 1.589 -0.182 -3.174 -1.853 -1.841 0.218 RESID 634 (D): -1.547 0.180 -1.987 -3.224 -3.113 0.235 RESID 635 (S): -1.817 0.058 -2.344 -2.774 -2.815 0.068 RESID 636 (L): 1.270 0.299 -2.448 -3.734 -2.301 -0.240 RESID 637 (A): 4.325 -0.229 -2.602 -3.095 -2.911 -0.036 RESID 638 (V): -0.557 -0.242 -2.479 -2.211 -3.266 -0.133 RESID 639 (S): -1.335 0.076 -2.116 -4.331 -2.814 -0.273 RESID 640 (S): 1.837 0.116 -2.254 -1.907 -2.435 0.261 RESID 641 (E): 0.287 -0.119 -2.599 -2.157 -2.557 -0.348 RESID 642 (C): -2.493 -0.222 -5.225 -5.038 9.743 0.507 RESID 643 (A): -0.633 0.099 -3.972 -3.343 0.275 0.808 RESID 644 (K): 2.344 0.066 -0.560 -2.141 -2.212 1.270 RESID 645 (V): -2.547 0.114 -3.600 -1.790 -2.186 -0.674 RESID 646 (K): -2.348 0.092 -2.913 -2.697 -2.183 0.312 RESID 647 (D): -0.709 0.106 -3.332 -2.703 -1.984 -0.949 RESID 648 (I): 1.001 -0.177 -2.664 -2.712 -1.866 0.440 RESID 649 (L): -2.953 0.106 -2.540 -2.571 -2.007 0.179 RESID 650 (K): -0.917 0.183 -2.312 -2.932 -2.158 -0.840 RESID 651 (E): -0.615 0.028 -2.275 -2.877 -1.514 -0.282 RESID 652 (A): -1.017 -0.104 -3.194 -3.432 -2.856 0.491 RESID 653 (Q): -0.136 0.136 -1.377 -2.494 -2.045 -0.225 RESID 654 (Q): -0.626 0.074 -3.800 -2.590 -2.530 -0.634 RESID 655 (V): -6.659 0.668 -3.483 -6.369 -3.889 -0.930 RESID 656 (G): 1.206 ----- -2.738 -1.481 ----- -0.271 RESID 657 (I): 0.519 -0.132 -3.487 -2.500 -4.257 -0.778 RESID 658 (E): 5.841 -0.377 -1.569 -0.314 -3.769 0.190 RESID 659 (K): -2.729 -0.007 -2.640 -1.827 -1.577 -0.379 RESID 660 (S): -1.663 -0.025 -2.585 -2.202 -3.329 -0.066 RESID 661 (N): 0.213 0.271 -2.712 -4.658 -1.762 -0.769 RESID 662 (I): -0.074 -0.291 -3.770 -1.150 -2.447 -0.113 RESID 663 (E): -2.529 -0.103 -2.455 -2.467 -2.703 -0.321 RESID 664 (K): -1.268 -0.071 -2.842 -2.464 -2.031 -0.739 RESID 665 (L): -1.905 -0.007 -2.373 -3.410 -2.532 -0.053 RESID 666 (L): -0.887 0.061 -2.564 -2.914 -2.326 -0.188 RESID 667 (T): -0.489 -0.272 -3.222 -2.840 -2.357 -0.278 RESID 668 (D): 0.195 -0.060 -1.706 -2.315 -2.597 -0.167 RESID 669 (M): 0.882 -0.248 -3.175 -2.048 -0.254 0.263 RESID 670 (R): 2.630 0.060 -0.658 -2.397 -2.572 -0.172 RESID 671 (K): 2.399 -0.111 -2.251 -1.509 -3.186 0.464 RESID 672 (S): -0.983 0.184 -4.103 -3.059 -2.913 -0.235 RESID 673 (G): 0.386 ----- -3.812 -1.918 ----- -0.413 RESID 674 (I): -4.367 0.206 -2.118 -4.183 -1.691 0.194 RESID 675 (I): -4.398 0.580 -3.722 -2.395 -2.408 -0.372 RESID 676 (Y): 3.214 -0.052 -4.136 -3.097 -1.731 0.956 RESID 677 (E): 1.739 0.282 -3.649 -3.046 -0.926 0.182 RESID 678 (A): 9.690 -0.107 -2.652 -2.487 -2.837 -0.384 RESID 679 (K): 0.851 -0.386 ----- -1.620 -3.287 0.654 RESID 680 (P): ----- -0.284 -2.051 -1.838 -3.793 ----- RESID 681 (E): 0.295 -0.727 -2.896 -3.510 -4.072 1.097 RESID 682 (C): 2.426 -0.165 -1.842 -3.425 16.873 -0.320 RESID 683 (Y): 2.890 0.338 -1.793 -1.459 0.417 0.109 RESID 684 (K): -1.846 -0.253 -3.083 -1.672 -1.446 -0.464 RESID 685 (K): -4.983 0.564 -2.895 -1.793 -1.002 0.391 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 81 Average Difference: -0.106 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 90 Average Difference: 0.011 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 2.869 ppm Count: 82 Average Difference: 2.744 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 85 Average Difference: 2.729 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 3.366 ppm Count: 80 Average Difference: 2.016 +/- 2.712 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 81 Average Difference: 0.061 +/- 0.446 ppm