For BMRB entry 18694: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 122.413 -2.661 RESID 587 (V): HA 4.098 4.098 3.914 0.184 RESID 587 (V): C 176.340 176.340 177.417 -1.077 RESID 587 (V): CA 62.229 62.229 63.783 -1.554 RESID 587 (V): CB 32.782 32.782 32.022 0.760 RESID 587 (V): H 8.027 8.027 8.256 -0.229 RESID 588 (R): N 125.669 125.669 118.123 7.546 RESID 588 (R): HA 4.322 4.322 4.395 -0.073 RESID 588 (R): C 176.109 176.109 176.001 0.108 RESID 588 (R): CA 56.167 56.167 56.279 -0.112 RESID 588 (R): CB 30.651 30.651 30.556 0.095 RESID 588 (R): H 8.528 8.528 8.048 0.480 RESID 589 (K): N 121.018 121.018 122.203 -1.185 RESID 589 (K): HA 4.186 4.186 4.168 0.018 RESID 589 (K): C 177.598 177.598 174.657 2.941 RESID 589 (K): CA 54.923 54.923 55.673 -0.750 RESID 589 (K): CB 32.589 32.589 32.349 0.240 RESID 589 (K): H 8.116 8.116 7.783 0.333 RESID 590 (G): N 112.531 112.531 112.906 -0.375 RESID 590 (G): C 176.465 176.465 173.713 2.752 RESID 590 (G): CA 47.196 47.196 44.878 2.318 RESID 590 (G): H 8.669 8.669 8.073 0.596 RESID 591 (W): N 119.435 119.435 121.465 -2.030 RESID 591 (W): HA 4.505 4.505 4.731 -0.226 RESID 591 (W): C 178.177 178.177 177.008 1.169 RESID 591 (W): CA 58.128 58.128 57.547 0.581 RESID 591 (W): CB 27.754 27.754 29.225 -1.471 RESID 591 (W): H 8.026 8.026 7.305 0.721 RESID 592 (H): N 119.340 119.340 119.738 -0.398 RESID 592 (H): HA 3.501 3.501 4.371 -0.870 RESID 592 (H): CA 56.278 56.278 58.386 -2.108 RESID 592 (H): CB 28.484 28.484 29.942 -1.458 RESID 592 (H): H 7.165 7.165 8.829 -1.664 RESID 593 (E): N 116.536 116.536 119.655 -3.119 RESID 593 (E): HA 3.980 3.980 3.990 -0.010 RESID 593 (E): C 176.675 176.675 177.104 -0.429 RESID 593 (E): CA 58.108 58.108 58.733 -0.625 RESID 593 (E): CB 29.180 29.180 28.756 0.423 RESID 593 (E): H 7.726 7.726 8.526 -0.800 RESID 594 (H): N 112.885 112.885 114.671 -1.786 RESID 594 (H): HA 4.950 4.950 4.500 0.450 RESID 594 (H): CA 54.264 54.264 56.401 -2.136 RESID 594 (H): CB 29.182 29.182 29.326 -0.144 RESID 594 (H): H 7.530 7.530 8.094 -0.564 RESID 595 (V): N 120.678 120.678 120.070 0.608 RESID 595 (V): HA 4.500 4.500 4.339 0.161 RESID 595 (V): C 174.593 174.593 174.720 -0.127 RESID 595 (V): CA 62.043 62.043 60.906 1.137 RESID 595 (V): CB 33.362 33.362 34.876 -1.514 RESID 595 (V): H 7.492 7.492 7.873 -0.381 RESID 596 (T): N 115.525 115.525 119.027 -3.502 RESID 596 (T): HA 4.494 4.494 4.497 -0.003 RESID 596 (T): C 175.419 175.419 175.589 -0.170 RESID 596 (T): CA 60.001 60.001 61.098 -1.097 RESID 596 (T): CB 71.072 71.072 71.212 -0.140 RESID 596 (T): H 7.583 7.583 8.374 -0.791 RESID 597 (Q): N 120.346 120.346 126.410 -6.064 RESID 597 (Q): HA 3.818 3.818 3.990 -0.172 RESID 597 (Q): C 178.079 178.079 177.398 0.681 RESID 597 (Q): CA 58.754 58.754 59.615 -0.861 RESID 597 (Q): CB 28.012 28.012 28.482 -0.470 RESID 597 (Q): H 8.929 8.929 8.880 0.049 RESID 598 (D): N 117.842 117.842 119.616 -1.774 RESID 598 (D): HA 4.340 4.340 4.407 -0.067 RESID 598 (D): C 178.494 178.494 178.575 -0.081 RESID 598 (D): CA 56.893 56.893 57.415 -0.522 RESID 598 (D): CB 40.534 40.534 40.545 -0.011 RESID 598 (D): H 8.382 8.382 7.728 0.654 RESID 599 (L): N 123.174 123.174 120.334 2.840 RESID 599 (L): HA 4.243 4.243 4.085 0.158 RESID 599 (L): C 179.129 179.129 178.719 0.410 RESID 599 (L): CA 58.443 58.443 57.920 0.522 RESID 599 (L): CB 41.634 41.634 41.958 -0.324 RESID 599 (L): H 7.671 7.671 7.433 0.238 RESID 600 (R): N 118.132 118.132 118.433 -0.301 RESID 600 (R): HA 4.322 4.322 4.124 0.198 RESID 600 (R): C 179.103 179.103 179.015 0.088 RESID 600 (R): CA 60.396 60.396 59.950 0.446 RESID 600 (R): CB 30.520 30.520 30.251 0.269 RESID 600 (R): H 7.768 7.768 7.855 -0.087 RESID 601 (S): N 112.865 112.865 114.633 -1.768 RESID 601 (S): HA 4.134 4.134 3.963 0.171 RESID 601 (S): C 177.665 177.665 176.438 1.227 RESID 601 (S): CA 61.534 61.534 61.999 -0.466 RESID 601 (S): CB 62.758 62.758 62.700 0.058 RESID 601 (S): H 8.501 8.501 8.454 0.047 RESID 602 (H): N 121.543 121.543 123.735 -2.192 RESID 602 (H): HA 4.493 4.493 4.427 0.066 RESID 602 (H): CA 58.909 58.909 59.841 -0.932 RESID 602 (H): CB 28.089 28.089 30.314 -2.224 RESID 602 (H): H 8.098 8.098 8.435 -0.337 RESID 603 (L): N 122.394 122.394 119.450 2.944 RESID 603 (L): HA 4.028 4.028 3.911 0.117 RESID 603 (L): C 179.275 179.275 179.193 0.082 RESID 603 (L): CA 58.097 58.097 57.931 0.166 RESID 603 (L): CB 40.222 40.222 41.882 -1.660 RESID 603 (L): H 8.293 8.293 8.431 -0.138 RESID 604 (V): N 120.325 120.325 120.124 0.201 RESID 604 (V): HA 3.428 3.428 3.553 -0.125 RESID 604 (V): C 178.026 178.026 178.288 -0.262 RESID 604 (V): CA 67.892 67.892 66.284 1.608 RESID 604 (V): CB 31.603 31.603 30.823 0.780 RESID 604 (V): H 8.409 8.409 8.269 0.140 RESID 605 (H): N 116.275 116.275 118.439 -2.164 RESID 605 (H): HA 4.252 4.252 4.202 0.050 RESID 605 (H): CA 59.091 59.091 59.814 -0.723 RESID 605 (H): CB 27.880 27.880 29.488 -1.608 RESID 605 (H): H 7.908 7.908 8.128 -0.220 RESID 606 (K): N 119.506 119.506 121.155 -1.649 RESID 606 (K): HA 4.273 4.273 3.921 0.352 RESID 606 (K): C 178.947 178.947 178.618 0.329 RESID 606 (K): CA 58.804 58.804 59.846 -1.042 RESID 606 (K): H 8.092 8.092 8.062 0.030 RESID 607 (L): N 121.321 121.321 120.818 0.503 RESID 607 (L): HA 3.958 3.958 3.937 0.021 RESID 607 (L): C 177.899 177.899 178.699 -0.800 RESID 607 (L): CA 58.826 58.826 58.002 0.825 RESID 607 (L): CB 42.523 42.523 42.091 0.432 RESID 607 (L): H 7.994 7.994 7.996 -0.002 RESID 608 (V): N 118.191 118.191 118.680 -0.489 RESID 608 (V): HA 3.347 3.347 3.503 -0.156 RESID 608 (V): C 177.033 177.033 177.976 -0.943 RESID 608 (V): CA 67.943 67.943 66.751 1.192 RESID 608 (V): CB 31.652 31.652 31.654 -0.002 RESID 608 (V): H 8.036 8.036 8.117 -0.081 RESID 609 (Q): N 116.772 116.772 119.937 -3.165 RESID 609 (Q): HA 3.888 3.888 4.195 -0.307 RESID 609 (Q): C 176.992 176.992 177.982 -0.990 RESID 609 (Q): CA 58.108 58.108 58.600 -0.492 RESID 609 (Q): CB 29.153 29.153 28.841 0.312 RESID 609 (Q): H 8.108 8.108 8.564 -0.456 RESID 610 (A): N 119.316 119.316 121.227 -1.911 RESID 610 (A): HA 4.033 4.033 4.128 -0.095 RESID 610 (A): C 178.498 178.498 179.030 -0.532 RESID 610 (A): CA 53.778 53.778 54.730 -0.952 RESID 610 (A): CB 19.392 19.392 18.586 0.806 RESID 610 (A): H 7.756 7.756 8.102 -0.346 RESID 611 (I): N 115.839 115.839 115.521 0.318 RESID 611 (I): HA 3.675 3.675 3.973 -0.298 RESID 611 (I): C 174.299 174.299 176.213 -1.914 RESID 611 (I): CA 63.725 63.725 63.073 0.652 RESID 611 (I): CB 39.306 39.306 38.767 0.539 RESID 611 (I): H 7.498 7.498 7.151 0.347 RESID 612 (F): N 116.531 116.531 119.900 -3.369 RESID 612 (F): HA 5.096 5.096 5.019 0.077 RESID 612 (F): C 171.610 171.610 173.307 -1.697 RESID 612 (F): CA 51.716 51.716 54.632 -2.916 RESID 612 (F): CB 39.682 39.682 40.892 -1.210 RESID 612 (F): H 8.235 8.235 7.865 0.370 RESID 613 (P): HA 4.573 4.573 4.523 0.050 RESID 613 (P): C 178.269 178.269 176.298 1.971 RESID 613 (P): CA 64.778 64.778 63.867 0.911 RESID 613 (P): CB 32.444 32.444 31.474 0.970 RESID 614 (T): N 109.561 109.561 113.644 -4.083 RESID 614 (T): HA 4.470 4.470 4.306 0.164 RESID 614 (T): C 172.048 172.048 172.115 -0.067 RESID 614 (T): CA 58.106 58.106 58.849 -0.743 RESID 614 (T): CB 69.549 69.549 68.019 1.530 RESID 614 (T): H 8.025 8.025 7.340 0.685 RESID 615 (P): HA 3.990 3.990 4.431 -0.441 RESID 615 (P): C 176.462 176.462 176.193 0.269 RESID 615 (P): CA 62.692 62.692 62.309 0.383 RESID 615 (P): CB 31.302 31.302 31.572 -0.270 RESID 616 (D): N 122.743 122.743 125.212 -2.469 RESID 616 (D): HA 4.753 4.753 4.842 -0.089 RESID 616 (D): C 174.226 174.226 176.284 -2.058 RESID 616 (D): CA 51.858 51.858 50.926 0.932 RESID 616 (D): CB 39.930 39.930 42.399 -2.469 RESID 616 (D): H 8.145 8.145 7.850 0.295 RESID 617 (P): HA 4.110 4.110 4.245 -0.135 RESID 617 (P): C 178.885 178.885 176.609 2.276 RESID 617 (P): CA 66.015 66.015 64.924 1.091 RESID 617 (P): CB 31.934 31.934 31.939 -0.005 RESID 618 (A): N 118.548 118.548 119.336 -0.788 RESID 618 (A): HA 4.083 4.083 4.274 -0.191 RESID 618 (A): C 180.518 180.518 180.073 0.445 RESID 618 (A): CA 54.722 54.722 53.633 1.089 RESID 618 (A): CB 18.191 18.191 18.732 -0.541 RESID 618 (A): H 8.093 8.093 7.512 0.581 RESID 619 (A): N 122.623 122.623 122.666 -0.043 RESID 619 (A): HA 4.325 4.325 4.114 0.211 RESID 619 (A): C 179.318 179.318 180.004 -0.686 RESID 619 (A): CA 54.685 54.685 54.778 -0.093 RESID 619 (A): CB 18.655 18.655 18.423 0.232 RESID 619 (A): H 8.039 8.039 9.064 -1.025 RESID 620 (L): N 114.041 114.041 117.041 -3.000 RESID 620 (L): HA 4.047 4.047 4.253 -0.206 RESID 620 (L): C 178.288 178.288 177.546 0.742 RESID 620 (L): CA 57.139 57.139 57.070 0.069 RESID 620 (L): CB 42.147 42.147 41.583 0.564 RESID 620 (L): H 7.606 7.606 8.176 -0.570 RESID 621 (K): N 115.255 115.255 115.211 0.044 RESID 621 (K): HA 4.337 4.337 4.333 0.004 RESID 621 (K): C 175.867 175.867 175.581 0.286 RESID 621 (K): CA 55.453 55.453 55.506 -0.053 RESID 621 (K): CB 32.881 32.881 32.564 0.317 RESID 621 (K): H 7.272 7.272 7.501 -0.229 RESID 622 (D): N 123.382 123.382 120.218 3.164 RESID 622 (D): HA 4.493 4.493 4.714 -0.221 RESID 622 (D): C 178.117 178.117 177.049 1.068 RESID 622 (D): CA 53.884 53.884 52.725 1.159 RESID 622 (D): CB 43.987 43.987 42.987 1.000 RESID 622 (D): H 7.454 7.454 7.631 -0.177 RESID 623 (R): N 130.356 130.356 125.921 4.435 RESID 623 (R): HA 4.087 4.087 4.144 -0.057 RESID 623 (R): C 178.321 178.321 178.420 -0.099 RESID 623 (R): CA 58.789 58.789 58.911 -0.122 RESID 623 (R): CB 29.511 29.511 29.982 -0.471 RESID 623 (R): H 9.107 9.107 8.828 0.279 RESID 624 (R): N 119.125 119.125 119.806 -0.681 RESID 624 (R): HA 3.834 3.834 4.061 -0.227 RESID 624 (R): C 178.521 178.521 178.523 -0.002 RESID 624 (R): CA 58.679 58.679 59.166 -0.486 RESID 624 (R): CB 28.099 28.099 29.874 -1.775 RESID 624 (R): H 9.582 9.582 8.222 1.360 RESID 625 (M): N 120.202 120.202 119.274 0.928 RESID 625 (M): HA 4.527 4.527 4.137 0.390 RESID 625 (M): C 178.749 178.749 177.928 0.821 RESID 625 (M): CA 56.796 56.796 58.913 -2.117 RESID 625 (M): CB 30.890 30.890 32.462 -1.573 RESID 625 (M): H 7.953 7.953 7.804 0.149 RESID 626 (E): N 117.897 117.897 119.672 -1.775 RESID 626 (E): HA 4.060 4.060 3.913 0.147 RESID 626 (E): C 179.640 179.640 179.075 0.565 RESID 626 (E): CA 58.980 58.980 59.731 -0.751 RESID 626 (E): CB 28.532 28.532 29.244 -0.712 RESID 626 (E): H 7.431 7.431 7.833 -0.402 RESID 627 (N): N 117.950 117.950 118.555 -0.605 RESID 627 (N): HA 4.489 4.489 4.458 0.031 RESID 627 (N): C 177.540 177.540 177.969 -0.429 RESID 627 (N): CA 55.798 55.798 56.017 -0.219 RESID 627 (N): CB 37.504 37.504 38.609 -1.105 RESID 627 (N): H 7.442 7.442 8.384 -0.942 RESID 628 (L): N 124.396 124.396 121.392 3.004 RESID 628 (L): HA 4.189 4.189 4.206 -0.017 RESID 628 (L): C 177.838 177.838 178.299 -0.461 RESID 628 (L): CA 59.342 59.342 58.317 1.025 RESID 628 (L): CB 41.701 41.701 41.709 -0.008 RESID 628 (L): H 7.873 7.873 7.480 0.393 RESID 629 (V): N 120.503 120.503 120.478 0.025 RESID 629 (V): HA 3.483 3.483 3.640 -0.157 RESID 629 (V): C 177.552 177.552 178.036 -0.484 RESID 629 (V): CA 67.225 67.225 67.135 0.090 RESID 629 (V): CB 31.687 31.687 31.146 0.541 RESID 629 (V): H 8.246 8.246 8.127 0.119 RESID 630 (A): N 120.687 120.687 122.631 -1.944 RESID 630 (A): HA 4.032 4.032 4.058 -0.026 RESID 630 (A): C 180.849 180.849 179.401 1.448 RESID 630 (A): CA 55.414 55.414 55.166 0.248 RESID 630 (A): CB 18.092 18.092 18.119 -0.027 RESID 630 (A): H 8.159 8.159 8.360 -0.201 RESID 631 (Y): N 121.083 121.083 120.387 0.696 RESID 631 (Y): HA 4.239 4.239 4.049 0.190 RESID 631 (Y): C 177.591 177.591 177.299 0.292 RESID 631 (Y): CA 61.311 61.311 61.472 -0.161 RESID 631 (Y): CB 38.219 38.219 38.319 -0.100 RESID 631 (Y): H 8.102 8.102 8.200 -0.098 RESID 632 (A): N 122.444 122.444 121.358 1.086 RESID 632 (A): HA 3.682 3.682 3.925 -0.243 RESID 632 (A): C 179.014 179.014 179.684 -0.670 RESID 632 (A): CA 55.342 55.342 55.303 0.039 RESID 632 (A): CB 19.824 19.824 18.016 1.808 RESID 632 (A): H 8.292 8.292 8.241 0.051 RESID 633 (K): N 115.912 115.912 118.360 -2.448 RESID 633 (K): HA 4.010 4.010 3.956 0.054 RESID 633 (K): C 180.004 180.004 178.653 1.351 RESID 633 (K): CA 59.704 59.704 59.276 0.428 RESID 633 (K): CB 32.667 32.667 31.927 0.740 RESID 633 (K): H 8.548 8.548 7.813 0.735 RESID 634 (K): N 123.870 123.870 120.471 3.399 RESID 634 (K): HA 4.012 4.012 3.921 0.091 RESID 634 (K): C 178.603 178.603 178.702 -0.099 RESID 634 (K): CA 59.102 59.102 59.633 -0.531 RESID 634 (K): CB 31.789 31.789 32.164 -0.375 RESID 634 (K): H 7.943 7.943 7.838 0.105 RESID 635 (V): N 119.215 119.215 119.029 0.186 RESID 635 (V): HA 3.676 3.676 3.427 0.249 RESID 635 (V): C 178.574 178.574 177.392 1.182 RESID 635 (V): CA 66.100 66.100 66.926 -0.826 RESID 635 (V): CB 31.611 31.611 31.477 0.134 RESID 635 (V): H 8.165 8.165 8.002 0.163 RESID 636 (E): N 120.094 120.094 119.844 0.250 RESID 636 (E): HA 3.862 3.862 4.025 -0.163 RESID 636 (E): C 178.666 178.666 179.183 -0.517 RESID 636 (E): CA 61.689 61.689 59.859 1.830 RESID 636 (E): CB 28.719 28.719 29.301 -0.582 RESID 636 (E): H 8.331 8.331 8.002 0.329 RESID 637 (G): N 106.839 106.839 107.508 -0.669 RESID 637 (G): C 176.614 176.614 176.138 0.476 RESID 637 (G): CA 47.337 47.337 46.980 0.358 RESID 637 (G): H 8.145 8.145 8.241 -0.096 RESID 638 (D): N 122.731 122.731 122.422 0.309 RESID 638 (D): HA 4.543 4.543 4.417 0.126 RESID 638 (D): C 180.109 180.109 179.140 0.969 RESID 638 (D): CA 56.894 56.894 56.643 0.251 RESID 638 (D): CB 40.088 40.088 41.169 -1.081 RESID 638 (D): H 8.338 8.338 8.095 0.243 RESID 639 (M): N 121.055 121.055 119.201 1.854 RESID 639 (M): HA 4.389 4.389 4.241 0.148 RESID 639 (M): C 177.737 177.737 178.401 -0.664 RESID 639 (M): CA 58.675 58.675 57.282 1.393 RESID 639 (M): CB 32.530 32.530 31.436 1.095 RESID 639 (M): H 8.193 8.193 8.477 -0.284 RESID 640 (Y): N 121.235 121.235 119.773 1.462 RESID 640 (Y): HA 4.298 4.298 4.008 0.290 RESID 640 (Y): C 178.311 178.311 176.659 1.652 RESID 640 (Y): CA 61.907 61.907 61.269 0.638 RESID 640 (Y): CB 38.950 38.950 38.058 0.892 RESID 640 (Y): H 9.328 9.328 8.078 1.250 RESID 641 (E): N 115.098 115.098 116.471 -1.373 RESID 641 (E): HA 4.366 4.366 3.798 0.568 RESID 641 (E): C 178.006 178.006 178.964 -0.958 RESID 641 (E): CA 57.446 57.446 58.883 -1.437 RESID 641 (E): CB 29.702 29.702 29.348 0.354 RESID 641 (E): H 8.079 8.079 7.919 0.160 RESID 642 (S): N 112.869 112.869 115.205 -2.336 RESID 642 (S): HA 4.394 4.394 4.280 0.114 RESID 642 (S): C 175.251 175.251 176.392 -1.141 RESID 642 (S): CA 60.175 60.175 60.465 -0.291 RESID 642 (S): CB 64.388 64.388 63.092 1.296 RESID 642 (S): H 7.968 7.968 7.686 0.282 RESID 643 (A): N 123.763 123.763 122.694 1.069 RESID 643 (A): HA 4.227 4.227 4.281 -0.054 RESID 643 (A): C 177.897 177.897 176.912 0.985 RESID 643 (A): CA 52.599 52.599 52.866 -0.267 RESID 643 (A): CB 19.692 19.692 17.582 2.110 RESID 643 (A): H 8.096 8.096 8.219 -0.123 RESID 644 (N): N 117.176 117.176 116.761 0.415 RESID 644 (N): HA 5.110 5.110 4.514 0.596 RESID 644 (N): C 173.978 173.978 174.104 -0.126 RESID 644 (N): CA 53.354 53.354 53.372 -0.018 RESID 644 (N): CB 40.219 40.219 38.672 1.547 RESID 644 (N): H 9.102 9.102 8.054 1.048 RESID 645 (S): N 111.225 111.225 113.247 -2.022 RESID 645 (S): HA 3.632 3.632 4.523 -0.891 RESID 645 (S): C 171.965 171.965 173.992 -2.027 RESID 645 (S): CA 56.522 56.522 57.585 -1.063 RESID 645 (S): CB 64.968 64.968 64.787 0.181 RESID 645 (S): H 6.865 6.865 7.261 -0.396 RESID 646 (R): N 121.944 121.944 123.839 -1.895 RESID 646 (R): HA 3.186 3.186 4.157 -0.971 RESID 646 (R): C 177.709 177.709 178.333 -0.624 RESID 646 (R): CA 59.031 59.031 59.790 -0.759 RESID 646 (R): CB 30.253 30.253 29.937 0.316 RESID 646 (R): H 8.685 8.685 8.810 -0.125 RESID 647 (D): N 116.817 116.817 118.132 -1.315 RESID 647 (D): HA 4.295 4.295 4.462 -0.167 RESID 647 (D): C 178.860 178.860 178.346 0.514 RESID 647 (D): CA 57.125 57.125 57.617 -0.492 RESID 647 (D): CB 40.289 40.289 40.317 -0.028 RESID 647 (D): H 8.119 8.119 8.512 -0.393 RESID 648 (E): N 121.231 121.231 120.858 0.373 RESID 648 (E): HA 3.990 3.990 4.084 -0.094 RESID 648 (E): C 177.064 177.064 178.293 -1.229 RESID 648 (E): CA 59.262 59.262 59.567 -0.305 RESID 648 (E): CB 30.138 30.138 29.310 0.828 RESID 648 (E): H 7.799 7.799 8.312 -0.513 RESID 649 (Y): N 122.045 122.045 120.687 1.358 RESID 649 (Y): HA 3.999 3.999 4.202 -0.203 RESID 649 (Y): C 176.140 176.140 177.620 -1.480 RESID 649 (Y): CA 60.669 60.669 60.799 -0.130 RESID 649 (Y): CB 38.957 38.957 38.480 0.477 RESID 649 (Y): H 7.338 7.338 8.180 -0.842 RESID 650 (Y): N 115.581 115.581 118.982 -3.401 RESID 650 (Y): HA 3.999 3.999 3.906 0.093 RESID 650 (Y): C 179.058 179.058 177.678 1.380 RESID 650 (Y): CA 60.493 60.493 62.057 -1.564 RESID 650 (Y): CB 37.642 37.642 38.710 -1.068 RESID 650 (Y): H 8.072 8.072 8.084 -0.012 RESID 651 (H): N 118.435 118.435 119.548 -1.113 RESID 651 (H): HA 4.313 4.313 4.295 0.018 RESID 651 (H): CA 59.303 59.303 60.361 -1.058 RESID 651 (H): CB 28.256 28.256 30.438 -2.182 RESID 651 (H): H 8.311 8.311 8.064 0.247 RESID 652 (L): N 121.135 121.135 119.913 1.222 RESID 652 (L): HA 3.993 3.993 3.948 0.045 RESID 652 (L): C 180.822 180.822 179.276 1.546 RESID 652 (L): CA 57.893 57.893 58.391 -0.498 RESID 652 (L): CB 42.037 42.037 42.045 -0.009 RESID 652 (L): H 9.141 9.141 8.481 0.660 RESID 653 (L): N 120.947 120.947 118.576 2.371 RESID 653 (L): HA 3.833 3.833 3.795 0.038 RESID 653 (L): C 178.085 178.085 178.727 -0.642 RESID 653 (L): CA 58.338 58.338 57.990 0.348 RESID 653 (L): CB 41.886 41.886 41.295 0.591 RESID 653 (L): H 7.769 7.769 7.314 0.455 RESID 654 (A): N 120.863 120.863 120.866 -0.003 RESID 654 (A): HA 3.884 3.884 3.731 0.153 RESID 654 (A): C 180.274 180.274 179.275 0.999 RESID 654 (A): CA 55.356 55.356 55.061 0.295 RESID 654 (A): CB 18.190 18.190 17.644 0.546 RESID 654 (A): H 8.111 8.111 7.909 0.202 RESID 655 (E): N 118.047 118.047 118.349 -0.302 RESID 655 (E): HA 4.018 4.018 3.804 0.214 RESID 655 (E): C 178.311 178.311 178.673 -0.362 RESID 655 (E): CA 59.079 59.079 59.403 -0.324 RESID 655 (E): CB 29.414 29.414 29.322 0.092 RESID 655 (E): H 8.363 8.363 8.088 0.275 RESID 656 (K): N 120.122 120.122 118.711 1.411 RESID 656 (K): HA 4.050 4.050 4.077 -0.027 RESID 656 (K): C 178.388 178.388 179.297 -0.909 RESID 656 (K): CA 58.129 58.129 58.278 -0.149 RESID 656 (K): CB 31.410 31.410 31.841 -0.431 RESID 656 (K): H 7.852 7.852 7.488 0.364 RESID 657 (I): N 118.294 118.294 120.788 -2.494 RESID 657 (I): HA 3.391 3.391 3.637 -0.246 RESID 657 (I): C 177.061 177.061 177.963 -0.902 RESID 657 (I): CA 66.526 66.526 65.845 0.681 RESID 657 (I): CB 37.900 37.900 37.865 0.035 RESID 657 (I): H 8.199 8.199 7.965 0.234 RESID 658 (Y): N 119.430 119.430 120.720 -1.290 RESID 658 (Y): HA 4.303 4.303 4.391 -0.088 RESID 658 (Y): C 177.869 177.869 177.830 0.039 RESID 658 (Y): CA 60.869 60.869 60.194 0.675 RESID 658 (Y): CB 38.205 38.205 38.188 0.017 RESID 658 (Y): H 8.066 8.066 8.218 -0.152 RESID 659 (K): N 118.321 118.321 120.079 -1.758 RESID 659 (K): HA 3.814 3.814 3.935 -0.121 RESID 659 (K): C 180.019 180.019 178.916 1.103 RESID 659 (K): CA 59.860 59.860 58.986 0.874 RESID 659 (K): CB 32.691 32.691 31.719 0.972 RESID 659 (K): H 8.309 8.309 7.983 0.326 RESID 660 (I): N 121.103 121.103 119.477 1.626 RESID 660 (I): HA 3.586 3.586 3.589 -0.003 RESID 660 (I): C 177.404 177.404 178.180 -0.776 RESID 660 (I): CA 66.076 66.076 65.202 0.874 RESID 660 (I): CB 38.384 38.384 37.849 0.535 RESID 660 (I): H 8.546 8.546 8.305 0.241 RESID 661 (Q): N 118.093 118.093 118.465 -0.372 RESID 661 (Q): HA 3.931 3.931 3.897 0.034 RESID 661 (Q): C 179.682 179.682 178.147 1.535 RESID 661 (Q): CA 59.868 59.868 59.088 0.780 RESID 661 (Q): CB 28.061 28.061 28.488 -0.427 RESID 661 (Q): H 8.554 8.554 8.304 0.250 RESID 662 (K): N 119.532 119.532 120.160 -0.628 RESID 662 (K): HA 3.961 3.961 3.822 0.139 RESID 662 (K): C 178.745 178.745 178.809 -0.064 RESID 662 (K): CA 58.521 58.521 59.459 -0.938 RESID 662 (K): CB 31.622 31.622 32.139 -0.517 RESID 662 (K): H 8.110 8.110 7.718 0.392 RESID 663 (E): N 121.313 121.313 119.152 2.161 RESID 663 (E): HA 4.021 4.021 4.044 -0.023 RESID 663 (E): C 179.429 179.429 179.156 0.273 RESID 663 (E): CA 59.493 59.493 59.334 0.159 RESID 663 (E): CB 29.164 29.164 29.296 -0.132 RESID 663 (E): H 8.011 8.011 7.783 0.228 RESID 664 (L): N 119.460 119.460 119.723 -0.263 RESID 664 (L): HA 3.918 3.918 3.929 -0.011 RESID 664 (L): C 178.785 178.785 179.364 -0.579 RESID 664 (L): CA 58.174 58.174 58.085 0.089 RESID 664 (L): CB 41.905 41.905 41.541 0.364 RESID 664 (L): H 8.342 8.342 7.735 0.607 RESID 665 (E): N 118.822 118.822 117.855 0.967 RESID 665 (E): HA 3.973 3.973 3.986 -0.013 RESID 665 (E): C 179.161 179.161 179.223 -0.062 RESID 665 (E): CA 58.815 58.815 58.858 -0.043 RESID 665 (E): CB 29.133 29.133 28.938 0.195 RESID 665 (E): H 8.018 8.018 7.697 0.321 RESID 666 (E): N 118.722 118.722 119.699 -0.977 RESID 666 (E): HA 3.972 3.972 4.046 -0.074 RESID 666 (E): C 179.536 179.536 179.477 0.059 RESID 666 (E): CA 58.910 58.910 59.172 -0.262 RESID 666 (E): CB 28.881 28.881 29.797 -0.916 RESID 666 (E): H 8.014 8.014 8.324 -0.310 RESID 667 (K): N 119.177 119.177 118.701 0.476 RESID 667 (K): HA 4.141 4.141 4.055 0.086 RESID 667 (K): C 179.425 179.425 178.972 0.453 RESID 667 (K): CA 57.383 57.383 58.948 -1.565 RESID 667 (K): CB 32.005 32.005 32.121 -0.116 RESID 667 (K): H 8.056 8.056 8.191 -0.135 RESID 668 (R): N 119.491 119.491 119.653 -0.162 RESID 668 (R): HA 3.959 3.959 4.100 -0.141 RESID 668 (R): C 178.260 178.260 178.413 -0.153 RESID 668 (R): CA 58.964 58.964 58.365 0.599 RESID 668 (R): CB 30.211 30.211 30.000 0.211 RESID 668 (R): H 8.218 8.218 8.094 0.124 RESID 669 (R): N 117.972 117.972 120.314 -2.342 RESID 669 (R): HA 4.170 4.170 4.148 0.022 RESID 669 (R): C 177.325 177.325 177.637 -0.312 RESID 669 (R): CA 57.551 57.551 58.565 -1.014 RESID 669 (R): CB 30.109 30.109 30.100 0.009 RESID 669 (R): H 7.793 7.793 7.485 0.308 RESID 670 (S): N 114.336 114.336 113.388 0.948 RESID 670 (S): HA 4.410 4.410 4.484 -0.074 RESID 670 (S): C 174.266 174.266 174.537 -0.271 RESID 670 (S): CA 58.946 58.946 57.159 1.787 RESID 670 (S): CB 63.814 63.814 63.428 0.386 RESID 670 (S): H 7.794 7.794 7.757 0.037 RESID 671 (R): N 122.062 122.062 121.080 0.982 RESID 671 (R): HA 4.347 4.347 4.166 0.181 RESID 671 (R): C 175.272 175.272 175.525 -0.253 RESID 671 (R): CA 56.121 56.121 56.412 -0.291 RESID 671 (R): CB 30.507 30.507 30.690 -0.183 RESID 671 (R): H 7.740 7.740 7.512 0.228 N HA C CA CB H RESID 588 (R): 7.546 -0.073 0.108 -0.112 0.095 0.480 RESID 589 (K): -1.185 0.018 2.941 -0.750 0.240 0.333 RESID 590 (G): -0.375 ----- 2.752 2.318 ----- 0.596 RESID 591 (W): -2.030 -0.226 1.169 0.581 -1.471 0.721 RESID 592 (H): -0.398 -0.870 ----- -2.108 -1.458 -1.664 RESID 593 (E): -3.119 -0.010 -0.429 -0.625 0.423 -0.800 RESID 594 (H): -1.786 0.450 ----- -2.136 -0.144 -0.564 RESID 595 (V): 0.608 0.161 -0.127 1.137 -1.514 -0.381 RESID 596 (T): -3.502 -0.003 -0.170 -1.097 -0.140 -0.791 RESID 597 (Q): -6.064 -0.172 0.681 -0.861 -0.470 0.049 RESID 598 (D): -1.774 -0.067 -0.081 -0.522 -0.011 0.654 RESID 599 (L): 2.840 0.158 0.410 0.522 -0.324 0.238 RESID 600 (R): -0.301 0.198 0.088 0.446 0.269 -0.087 RESID 601 (S): -1.768 0.171 1.227 -0.466 0.058 0.047 RESID 602 (H): -2.192 0.066 ----- -0.932 -2.224 -0.337 RESID 603 (L): 2.944 0.117 0.082 0.166 -1.660 -0.138 RESID 604 (V): 0.201 -0.125 -0.262 1.608 0.780 0.140 RESID 605 (H): -2.164 0.050 ----- -0.723 -1.608 -0.220 RESID 606 (K): -1.649 0.352 0.329 -1.042 ----- 0.030 RESID 607 (L): 0.503 0.021 -0.800 0.825 0.432 -0.002 RESID 608 (V): -0.489 -0.156 -0.943 1.192 -0.002 -0.081 RESID 609 (Q): -3.165 -0.307 -0.990 -0.492 0.312 -0.456 RESID 610 (A): -1.911 -0.095 -0.532 -0.952 0.806 -0.346 RESID 611 (I): 0.318 -0.298 -1.914 0.652 0.539 0.347 RESID 612 (F): -3.369 0.077 -1.697 -2.916 -1.210 0.370 RESID 613 (P): ----- 0.050 1.971 0.911 0.970 ----- RESID 614 (T): -4.083 0.164 -0.067 -0.743 1.530 0.685 RESID 615 (P): ----- -0.441 0.269 0.383 -0.270 ----- RESID 616 (D): -2.469 -0.089 -2.058 0.932 -2.469 0.295 RESID 617 (P): ----- -0.135 2.276 1.091 -0.005 ----- RESID 618 (A): -0.788 -0.191 0.445 1.089 -0.541 0.581 RESID 619 (A): -0.043 0.211 -0.686 -0.093 0.232 -1.025 RESID 620 (L): -3.000 -0.206 0.742 0.069 0.564 -0.570 RESID 621 (K): 0.044 0.004 0.286 -0.053 0.317 -0.229 RESID 622 (D): 3.164 -0.221 1.068 1.159 1.000 -0.177 RESID 623 (R): 4.435 -0.057 -0.099 -0.122 -0.471 0.279 RESID 624 (R): -0.681 -0.227 -0.002 -0.486 -1.775 1.360 RESID 625 (M): 0.928 0.390 0.821 -2.117 -1.573 0.149 RESID 626 (E): -1.775 0.147 0.565 -0.751 -0.712 -0.402 RESID 627 (N): -0.605 0.031 -0.429 -0.219 -1.105 -0.942 RESID 628 (L): 3.004 -0.017 -0.461 1.025 -0.008 0.393 RESID 629 (V): 0.025 -0.157 -0.484 0.090 0.541 0.119 RESID 630 (A): -1.944 -0.026 1.448 0.248 -0.027 -0.201 RESID 631 (Y): 0.696 0.190 0.292 -0.161 -0.100 -0.098 RESID 632 (A): 1.086 -0.243 -0.670 0.039 1.808 0.051 RESID 633 (K): -2.448 0.054 1.351 0.428 0.740 0.735 RESID 634 (K): 3.399 0.091 -0.099 -0.531 -0.375 0.105 RESID 635 (V): 0.186 0.249 1.182 -0.826 0.134 0.163 RESID 636 (E): 0.250 -0.163 -0.517 1.830 -0.582 0.329 RESID 637 (G): -0.669 ----- 0.476 0.358 ----- -0.096 RESID 638 (D): 0.309 0.126 0.969 0.251 -1.081 0.243 RESID 639 (M): 1.854 0.148 -0.664 1.393 1.095 -0.284 RESID 640 (Y): 1.462 0.290 1.652 0.638 0.892 1.250 RESID 641 (E): -1.373 0.568 -0.958 -1.437 0.354 0.160 RESID 642 (S): -2.336 0.114 -1.141 -0.291 1.296 0.282 RESID 643 (A): 1.069 -0.054 0.985 -0.267 2.110 -0.123 RESID 644 (N): 0.415 0.596 -0.126 -0.018 1.547 1.048 RESID 645 (S): -2.022 -0.891 -2.027 -1.063 0.181 -0.396 RESID 646 (R): -1.895 -0.971 -0.624 -0.759 0.316 -0.125 RESID 647 (D): -1.315 -0.167 0.514 -0.492 -0.028 -0.393 RESID 648 (E): 0.373 -0.094 -1.229 -0.305 0.828 -0.513 RESID 649 (Y): 1.358 -0.203 -1.480 -0.130 0.477 -0.842 RESID 650 (Y): -3.401 0.093 1.380 -1.564 -1.068 -0.012 RESID 651 (H): -1.113 0.018 ----- -1.058 -2.182 0.247 RESID 652 (L): 1.222 0.045 1.546 -0.498 -0.009 0.660 RESID 653 (L): 2.371 0.038 -0.642 0.348 0.591 0.455 RESID 654 (A): -0.003 0.153 0.999 0.295 0.546 0.202 RESID 655 (E): -0.302 0.214 -0.362 -0.324 0.092 0.275 RESID 656 (K): 1.411 -0.027 -0.909 -0.149 -0.431 0.364 RESID 657 (I): -2.494 -0.246 -0.902 0.681 0.035 0.234 RESID 658 (Y): -1.290 -0.088 0.039 0.675 0.017 -0.152 RESID 659 (K): -1.758 -0.121 1.103 0.874 0.972 0.326 RESID 660 (I): 1.626 -0.003 -0.776 0.874 0.535 0.241 RESID 661 (Q): -0.372 0.034 1.535 0.780 -0.427 0.250 RESID 662 (K): -0.628 0.139 -0.064 -0.938 -0.517 0.392 RESID 663 (E): 2.161 -0.023 0.273 0.159 -0.132 0.228 RESID 664 (L): -0.263 -0.011 -0.579 0.089 0.364 0.607 RESID 665 (E): 0.967 -0.013 -0.062 -0.043 0.195 0.321 RESID 666 (E): -0.977 -0.074 0.059 -0.262 -0.916 -0.310 RESID 667 (K): 0.476 0.086 0.453 -1.565 -0.116 -0.135 RESID 668 (R): -0.162 -0.141 -0.153 0.599 0.211 0.124 RESID 669 (R): -2.342 0.022 -0.312 -1.014 0.009 0.308 RESID 670 (S): 0.948 -0.074 -0.271 1.787 0.386 0.037 RESID 671 (R): 0.982 0.181 -0.253 -0.291 -0.183 0.228 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 82 Average Difference: 0.381 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 87 Average Difference: 0.014 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 80 Average Difference: -0.079 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 85 Average Difference: 0.086 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 82 Average Difference: 0.046 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 82 Average Difference: -0.056 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.811 -0.059 RESID 587 (V): HA 4.098 4.098 4.478 -0.380 RESID 587 (V): C 176.340 176.340 176.150 0.190 RESID 587 (V): CA 62.229 62.229 61.038 1.191 RESID 587 (V): CB 32.782 32.782 33.674 -0.892 RESID 587 (V): H 8.027 8.027 7.978 0.049 RESID 588 (R): N 125.669 125.669 121.048 4.621 RESID 588 (R): HA 4.322 4.322 4.301 0.021 RESID 588 (R): C 176.109 176.109 176.184 -0.075 RESID 588 (R): CA 56.167 56.167 56.315 -0.148 RESID 588 (R): CB 30.651 30.651 30.420 0.231 RESID 588 (R): H 8.528 8.528 8.426 0.102 RESID 589 (K): N 121.018 121.018 121.510 -0.492 RESID 589 (K): HA 4.186 4.186 4.141 0.045 RESID 589 (K): C 177.598 177.598 174.740 2.858 RESID 589 (K): CA 54.923 54.923 55.678 -0.755 RESID 589 (K): CB 32.589 32.589 32.074 0.515 RESID 589 (K): H 8.116 8.116 7.589 0.527 RESID 590 (G): N 112.531 112.531 114.240 -1.709 RESID 590 (G): C 176.465 176.465 173.574 2.891 RESID 590 (G): CA 47.196 47.196 45.035 2.161 RESID 590 (G): H 8.669 8.669 8.134 0.535 RESID 591 (W): N 119.435 119.435 122.336 -2.901 RESID 591 (W): HA 4.505 4.505 4.558 -0.053 RESID 591 (W): C 178.177 178.177 175.932 2.245 RESID 591 (W): CA 58.128 58.128 57.781 0.347 RESID 591 (W): CB 27.754 27.754 29.166 -1.412 RESID 591 (W): H 8.026 8.026 7.310 0.716 RESID 592 (H): N 119.340 119.340 118.453 0.887 RESID 592 (H): HA 3.501 3.501 4.745 -1.244 RESID 592 (H): CA 56.278 56.278 58.764 -2.486 RESID 592 (H): CB 28.484 28.484 30.118 -1.634 RESID 592 (H): H 7.165 7.165 8.906 -1.741 RESID 593 (E): N 116.536 116.536 119.838 -3.302 RESID 593 (E): HA 3.980 3.980 4.136 -0.156 RESID 593 (E): C 176.675 176.675 177.171 -0.496 RESID 593 (E): CA 58.108 58.108 58.899 -0.791 RESID 593 (E): CB 29.180 29.180 28.545 0.635 RESID 593 (E): H 7.726 7.726 8.849 -1.123 RESID 594 (H): N 112.885 112.885 114.663 -1.778 RESID 594 (H): HA 4.950 4.950 4.570 0.380 RESID 594 (H): CA 54.264 54.264 55.667 -1.403 RESID 594 (H): CB 29.182 29.182 29.073 0.109 RESID 594 (H): H 7.530 7.530 8.619 -1.089 RESID 595 (V): N 120.678 120.678 118.152 2.526 RESID 595 (V): HA 4.500 4.500 4.225 0.275 RESID 595 (V): C 174.593 174.593 174.869 -0.276 RESID 595 (V): CA 62.043 62.043 60.710 1.333 RESID 595 (V): CB 33.362 33.362 34.742 -1.380 RESID 595 (V): H 7.492 7.492 7.716 -0.224 RESID 596 (T): N 115.525 115.525 119.012 -3.487 RESID 596 (T): HA 4.494 4.494 4.552 -0.058 RESID 596 (T): C 175.419 175.419 175.679 -0.260 RESID 596 (T): CA 60.001 60.001 60.392 -0.391 RESID 596 (T): CB 71.072 71.072 70.545 0.527 RESID 596 (T): H 7.583 7.583 8.342 -0.759 RESID 597 (Q): N 120.346 120.346 126.431 -6.085 RESID 597 (Q): HA 3.818 3.818 4.024 -0.206 RESID 597 (Q): C 178.079 178.079 177.820 0.259 RESID 597 (Q): CA 58.754 58.754 59.424 -0.670 RESID 597 (Q): CB 28.012 28.012 28.689 -0.677 RESID 597 (Q): H 8.929 8.929 8.959 -0.030 RESID 598 (D): N 117.842 117.842 120.279 -2.437 RESID 598 (D): HA 4.340 4.340 4.388 -0.048 RESID 598 (D): C 178.494 178.494 178.327 0.167 RESID 598 (D): CA 56.893 56.893 57.162 -0.269 RESID 598 (D): CB 40.534 40.534 40.647 -0.113 RESID 598 (D): H 8.382 8.382 7.832 0.550 RESID 599 (L): N 123.174 123.174 120.488 2.686 RESID 599 (L): HA 4.243 4.243 4.058 0.185 RESID 599 (L): C 179.129 179.129 178.712 0.417 RESID 599 (L): CA 58.443 58.443 58.016 0.427 RESID 599 (L): CB 41.634 41.634 41.947 -0.313 RESID 599 (L): H 7.671 7.671 7.369 0.302 RESID 600 (R): N 118.132 118.132 118.605 -0.473 RESID 600 (R): HA 4.322 4.322 4.312 0.010 RESID 600 (R): C 179.103 179.103 179.243 -0.140 RESID 600 (R): CA 60.396 60.396 59.615 0.781 RESID 600 (R): CB 30.520 30.520 30.286 0.234 RESID 600 (R): H 7.768 7.768 7.802 -0.034 RESID 601 (S): N 112.865 112.865 115.046 -2.181 RESID 601 (S): HA 4.134 4.134 4.205 -0.071 RESID 601 (S): C 177.665 177.665 176.564 1.101 RESID 601 (S): CA 61.534 61.534 62.159 -0.625 RESID 601 (S): CB 62.758 62.758 62.938 -0.180 RESID 601 (S): H 8.501 8.501 8.391 0.110 RESID 602 (H): N 121.543 121.543 123.658 -2.115 RESID 602 (H): HA 4.493 4.493 4.375 0.118 RESID 602 (H): CA 58.909 58.909 60.154 -1.246 RESID 602 (H): CB 28.089 28.089 30.309 -2.220 RESID 602 (H): H 8.098 8.098 8.438 -0.340 RESID 603 (L): N 122.394 122.394 118.944 3.450 RESID 603 (L): HA 4.028 4.028 3.940 0.088 RESID 603 (L): C 179.275 179.275 179.086 0.189 RESID 603 (L): CA 58.097 58.097 57.970 0.127 RESID 603 (L): CB 40.222 40.222 41.910 -1.688 RESID 603 (L): H 8.293 8.293 8.152 0.141 RESID 604 (V): N 120.325 120.325 120.197 0.128 RESID 604 (V): HA 3.428 3.428 3.497 -0.069 RESID 604 (V): C 178.026 178.026 177.993 0.033 RESID 604 (V): CA 67.892 67.892 67.367 0.525 RESID 604 (V): CB 31.603 31.603 31.302 0.301 RESID 604 (V): H 8.409 8.409 7.811 0.598 RESID 605 (H): N 116.275 116.275 118.194 -1.919 RESID 605 (H): HA 4.252 4.252 4.242 0.010 RESID 605 (H): CA 59.091 59.091 60.329 -1.238 RESID 605 (H): CB 27.880 27.880 29.433 -1.553 RESID 605 (H): H 7.908 7.908 7.966 -0.058 RESID 606 (K): N 119.506 119.506 120.361 -0.855 RESID 606 (K): HA 4.273 4.273 3.950 0.323 RESID 606 (K): C 178.947 178.947 178.929 0.018 RESID 606 (K): CA 58.804 58.804 59.678 -0.874 RESID 606 (K): H 8.092 8.092 7.911 0.181 RESID 607 (L): N 121.321 121.321 121.370 -0.049 RESID 607 (L): HA 3.958 3.958 3.944 0.014 RESID 607 (L): C 177.899 177.899 178.347 -0.448 RESID 607 (L): CA 58.826 58.826 58.093 0.733 RESID 607 (L): CB 42.523 42.523 42.042 0.481 RESID 607 (L): H 7.994 7.994 8.157 -0.163 RESID 608 (V): N 118.191 118.191 119.153 -0.962 RESID 608 (V): HA 3.347 3.347 3.589 -0.242 RESID 608 (V): C 177.033 177.033 178.271 -1.238 RESID 608 (V): CA 67.943 67.943 66.497 1.446 RESID 608 (V): CB 31.652 31.652 30.749 0.903 RESID 608 (V): H 8.036 8.036 8.277 -0.241 RESID 609 (Q): N 116.772 116.772 120.120 -3.348 RESID 609 (Q): HA 3.888 3.888 4.219 -0.331 RESID 609 (Q): C 176.992 176.992 178.285 -1.293 RESID 609 (Q): CA 58.108 58.108 58.895 -0.787 RESID 609 (Q): CB 29.153 29.153 28.503 0.650 RESID 609 (Q): H 8.108 8.108 8.508 -0.400 RESID 610 (A): N 119.316 119.316 120.997 -1.681 RESID 610 (A): HA 4.033 4.033 4.132 -0.099 RESID 610 (A): C 178.498 178.498 179.424 -0.926 RESID 610 (A): CA 53.778 53.778 54.691 -0.913 RESID 610 (A): CB 19.392 19.392 18.575 0.817 RESID 610 (A): H 7.756 7.756 7.771 -0.015 RESID 611 (I): N 115.839 115.839 116.332 -0.493 RESID 611 (I): HA 3.675 3.675 3.929 -0.254 RESID 611 (I): C 174.299 174.299 175.632 -1.333 RESID 611 (I): CA 63.725 63.725 64.090 -0.365 RESID 611 (I): CB 39.306 39.306 39.045 0.261 RESID 611 (I): H 7.498 7.498 7.328 0.170 RESID 612 (F): N 116.531 116.531 118.604 -2.073 RESID 612 (F): HA 5.096 5.096 4.898 0.198 RESID 612 (F): C 171.610 171.610 173.627 -2.017 RESID 612 (F): CA 51.716 51.716 55.151 -3.435 RESID 612 (F): CB 39.682 39.682 41.869 -2.187 RESID 612 (F): H 8.235 8.235 8.010 0.225 RESID 613 (P): HA 4.573 4.573 4.564 0.009 RESID 613 (P): C 178.269 178.269 176.603 1.666 RESID 613 (P): CA 64.778 64.778 63.917 0.861 RESID 613 (P): CB 32.444 32.444 31.299 1.145 RESID 614 (T): N 109.561 109.561 113.902 -4.341 RESID 614 (T): HA 4.470 4.470 4.349 0.121 RESID 614 (T): C 172.048 172.048 172.710 -0.662 RESID 614 (T): CA 58.106 58.106 59.645 -1.540 RESID 614 (T): CB 69.549 69.549 68.038 1.511 RESID 614 (T): H 8.025 8.025 7.589 0.436 RESID 615 (P): HA 3.990 3.990 4.629 -0.639 RESID 615 (P): C 176.462 176.462 176.163 0.299 RESID 615 (P): CA 62.692 62.692 62.451 0.241 RESID 615 (P): CB 31.302 31.302 31.221 0.081 RESID 616 (D): N 122.743 122.743 123.224 -0.481 RESID 616 (D): HA 4.753 4.753 4.936 -0.183 RESID 616 (D): C 174.226 174.226 176.160 -1.934 RESID 616 (D): CA 51.858 51.858 50.729 1.129 RESID 616 (D): CB 39.930 39.930 42.712 -2.782 RESID 616 (D): H 8.145 8.145 7.959 0.186 RESID 617 (P): HA 4.110 4.110 4.271 -0.161 RESID 617 (P): C 178.885 178.885 177.574 1.311 RESID 617 (P): CA 66.015 66.015 65.341 0.674 RESID 617 (P): CB 31.934 31.934 31.969 -0.035 RESID 618 (A): N 118.548 118.548 120.885 -2.337 RESID 618 (A): HA 4.083 4.083 4.232 -0.149 RESID 618 (A): C 180.518 180.518 179.965 0.553 RESID 618 (A): CA 54.722 54.722 54.416 0.306 RESID 618 (A): CB 18.191 18.191 18.171 0.020 RESID 618 (A): H 8.093 8.093 7.838 0.255 RESID 619 (A): N 122.623 122.623 122.578 0.045 RESID 619 (A): HA 4.325 4.325 4.044 0.281 RESID 619 (A): C 179.318 179.318 179.949 -0.631 RESID 619 (A): CA 54.685 54.685 54.717 -0.031 RESID 619 (A): CB 18.655 18.655 18.370 0.284 RESID 619 (A): H 8.039 8.039 8.802 -0.763 RESID 620 (L): N 114.041 114.041 116.629 -2.588 RESID 620 (L): HA 4.047 4.047 4.186 -0.139 RESID 620 (L): C 178.288 178.288 177.447 0.841 RESID 620 (L): CA 57.139 57.139 57.128 0.011 RESID 620 (L): CB 42.147 42.147 41.583 0.564 RESID 620 (L): H 7.606 7.606 8.210 -0.604 RESID 621 (K): N 115.255 115.255 114.875 0.380 RESID 621 (K): HA 4.337 4.337 4.281 0.056 RESID 621 (K): C 175.867 175.867 175.541 0.326 RESID 621 (K): CA 55.453 55.453 55.429 0.024 RESID 621 (K): CB 32.881 32.881 32.887 -0.006 RESID 621 (K): H 7.272 7.272 7.419 -0.147 RESID 622 (D): N 123.382 123.382 120.554 2.828 RESID 622 (D): HA 4.493 4.493 4.625 -0.132 RESID 622 (D): C 178.117 178.117 177.108 1.009 RESID 622 (D): CA 53.884 53.884 52.822 1.062 RESID 622 (D): CB 43.987 43.987 42.763 1.224 RESID 622 (D): H 7.454 7.454 7.543 -0.089 RESID 623 (R): N 130.356 130.356 126.526 3.830 RESID 623 (R): HA 4.087 4.087 4.111 -0.024 RESID 623 (R): C 178.321 178.321 178.367 -0.046 RESID 623 (R): CA 58.789 58.789 59.124 -0.335 RESID 623 (R): CB 29.511 29.511 29.978 -0.467 RESID 623 (R): H 9.107 9.107 8.774 0.333 RESID 624 (R): N 119.125 119.125 119.518 -0.393 RESID 624 (R): HA 3.834 3.834 3.995 -0.161 RESID 624 (R): C 178.521 178.521 178.288 0.233 RESID 624 (R): CA 58.679 58.679 59.082 -0.403 RESID 624 (R): CB 28.099 28.099 29.610 -1.511 RESID 624 (R): H 9.582 9.582 7.856 1.726 RESID 625 (M): N 120.202 120.202 119.110 1.092 RESID 625 (M): HA 4.527 4.527 3.980 0.547 RESID 625 (M): C 178.749 178.749 177.958 0.791 RESID 625 (M): CA 56.796 56.796 58.649 -1.853 RESID 625 (M): CB 30.890 30.890 32.208 -1.318 RESID 625 (M): H 7.953 7.953 7.617 0.336 RESID 626 (E): N 117.897 117.897 119.510 -1.613 RESID 626 (E): HA 4.060 4.060 3.860 0.200 RESID 626 (E): C 179.640 179.640 179.108 0.532 RESID 626 (E): CA 58.980 58.980 59.714 -0.734 RESID 626 (E): CB 28.532 28.532 29.227 -0.695 RESID 626 (E): H 7.431 7.431 7.852 -0.421 RESID 627 (N): N 117.950 117.950 118.545 -0.595 RESID 627 (N): HA 4.489 4.489 4.433 0.056 RESID 627 (N): C 177.540 177.540 178.034 -0.494 RESID 627 (N): CA 55.798 55.798 56.076 -0.278 RESID 627 (N): CB 37.504 37.504 38.677 -1.173 RESID 627 (N): H 7.442 7.442 8.364 -0.922 RESID 628 (L): N 124.396 124.396 119.337 5.059 RESID 628 (L): HA 4.189 4.189 4.249 -0.060 RESID 628 (L): C 177.838 177.838 178.399 -0.561 RESID 628 (L): CA 59.342 59.342 58.183 1.159 RESID 628 (L): CB 41.701 41.701 41.493 0.208 RESID 628 (L): H 7.873 7.873 7.600 0.273 RESID 629 (V): N 120.503 120.503 120.153 0.350 RESID 629 (V): HA 3.483 3.483 3.491 -0.008 RESID 629 (V): C 177.552 177.552 178.047 -0.495 RESID 629 (V): CA 67.225 67.225 66.717 0.508 RESID 629 (V): CB 31.687 31.687 31.312 0.375 RESID 629 (V): H 8.246 8.246 8.306 -0.060 RESID 630 (A): N 120.687 120.687 122.789 -2.102 RESID 630 (A): HA 4.032 4.032 3.988 0.044 RESID 630 (A): C 180.849 180.849 179.332 1.517 RESID 630 (A): CA 55.414 55.414 55.200 0.214 RESID 630 (A): CB 18.092 18.092 18.003 0.088 RESID 630 (A): H 8.159 8.159 8.351 -0.192 RESID 631 (Y): N 121.083 121.083 120.069 1.014 RESID 631 (Y): HA 4.239 4.239 4.095 0.144 RESID 631 (Y): C 177.591 177.591 177.180 0.411 RESID 631 (Y): CA 61.311 61.311 60.215 1.096 RESID 631 (Y): CB 38.219 38.219 38.152 0.067 RESID 631 (Y): H 8.102 8.102 7.792 0.310 RESID 632 (A): N 122.444 122.444 121.727 0.717 RESID 632 (A): HA 3.682 3.682 3.786 -0.104 RESID 632 (A): C 179.014 179.014 179.631 -0.617 RESID 632 (A): CA 55.342 55.342 55.166 0.176 RESID 632 (A): CB 19.824 19.824 17.898 1.926 RESID 632 (A): H 8.292 8.292 7.802 0.490 RESID 633 (K): N 115.912 115.912 118.506 -2.594 RESID 633 (K): HA 4.010 4.010 4.011 -0.001 RESID 633 (K): C 180.004 180.004 178.664 1.340 RESID 633 (K): CA 59.704 59.704 59.070 0.634 RESID 633 (K): CB 32.667 32.667 31.985 0.682 RESID 633 (K): H 8.548 8.548 7.818 0.730 RESID 634 (K): N 123.870 123.870 120.116 3.754 RESID 634 (K): HA 4.012 4.012 4.007 0.005 RESID 634 (K): C 178.603 178.603 178.725 -0.122 RESID 634 (K): CA 59.102 59.102 59.151 -0.049 RESID 634 (K): CB 31.789 31.789 31.996 -0.207 RESID 634 (K): H 7.943 7.943 7.627 0.316 RESID 635 (V): N 119.215 119.215 118.764 0.451 RESID 635 (V): HA 3.676 3.676 3.498 0.178 RESID 635 (V): C 178.574 178.574 177.407 1.167 RESID 635 (V): CA 66.100 66.100 67.550 -1.450 RESID 635 (V): CB 31.611 31.611 31.308 0.303 RESID 635 (V): H 8.165 8.165 8.088 0.077 RESID 636 (E): N 120.094 120.094 119.722 0.372 RESID 636 (E): HA 3.862 3.862 4.116 -0.254 RESID 636 (E): C 178.666 178.666 179.239 -0.573 RESID 636 (E): CA 61.689 61.689 59.488 2.201 RESID 636 (E): CB 28.719 28.719 28.935 -0.216 RESID 636 (E): H 8.331 8.331 7.843 0.488 RESID 637 (G): N 106.839 106.839 107.402 -0.563 RESID 637 (G): C 176.614 176.614 176.271 0.343 RESID 637 (G): CA 47.337 47.337 47.073 0.264 RESID 637 (G): H 8.145 8.145 8.319 -0.174 RESID 638 (D): N 122.731 122.731 122.748 -0.017 RESID 638 (D): HA 4.543 4.543 4.448 0.095 RESID 638 (D): C 180.109 180.109 179.033 1.076 RESID 638 (D): CA 56.894 56.894 56.895 -0.001 RESID 638 (D): CB 40.088 40.088 41.148 -1.060 RESID 638 (D): H 8.338 8.338 8.290 0.048 RESID 639 (M): N 121.055 121.055 118.986 2.069 RESID 639 (M): HA 4.389 4.389 4.200 0.189 RESID 639 (M): C 177.737 177.737 178.438 -0.701 RESID 639 (M): CA 58.675 58.675 57.481 1.194 RESID 639 (M): CB 32.530 32.530 31.444 1.087 RESID 639 (M): H 8.193 8.193 8.587 -0.394 RESID 640 (Y): N 121.235 121.235 119.795 1.440 RESID 640 (Y): HA 4.298 4.298 3.980 0.318 RESID 640 (Y): C 178.311 178.311 176.586 1.725 RESID 640 (Y): CA 61.907 61.907 61.267 0.640 RESID 640 (Y): CB 38.950 38.950 37.975 0.975 RESID 640 (Y): H 9.328 9.328 8.136 1.192 RESID 641 (E): N 115.098 115.098 116.624 -1.526 RESID 641 (E): HA 4.366 4.366 3.883 0.483 RESID 641 (E): C 178.006 178.006 178.979 -0.973 RESID 641 (E): CA 57.446 57.446 58.647 -1.201 RESID 641 (E): CB 29.702 29.702 29.373 0.329 RESID 641 (E): H 8.079 8.079 7.657 0.422 RESID 642 (S): N 112.869 112.869 115.346 -2.477 RESID 642 (S): HA 4.394 4.394 4.291 0.103 RESID 642 (S): C 175.251 175.251 176.566 -1.315 RESID 642 (S): CA 60.175 60.175 60.295 -0.120 RESID 642 (S): CB 64.388 64.388 63.085 1.303 RESID 642 (S): H 7.968 7.968 7.669 0.299 RESID 643 (A): N 123.763 123.763 122.999 0.764 RESID 643 (A): HA 4.227 4.227 4.246 -0.019 RESID 643 (A): C 177.897 177.897 177.111 0.786 RESID 643 (A): CA 52.599 52.599 53.058 -0.459 RESID 643 (A): CB 19.692 19.692 17.417 2.275 RESID 643 (A): H 8.096 8.096 8.290 -0.194 RESID 644 (N): N 117.176 117.176 116.018 1.158 RESID 644 (N): HA 5.110 5.110 4.523 0.587 RESID 644 (N): C 173.978 173.978 175.134 -1.156 RESID 644 (N): CA 53.354 53.354 54.019 -0.665 RESID 644 (N): CB 40.219 40.219 38.976 1.243 RESID 644 (N): H 9.102 9.102 8.183 0.919 RESID 645 (S): N 111.225 111.225 113.888 -2.663 RESID 645 (S): HA 3.632 3.632 4.916 -1.284 RESID 645 (S): C 171.965 171.965 174.890 -2.925 RESID 645 (S): CA 56.522 56.522 57.231 -0.709 RESID 645 (S): CB 64.968 64.968 66.890 -1.922 RESID 645 (S): H 6.865 6.865 7.447 -0.582 RESID 646 (R): N 121.944 121.944 123.595 -1.651 RESID 646 (R): HA 3.186 3.186 4.036 -0.850 RESID 646 (R): C 177.709 177.709 178.172 -0.463 RESID 646 (R): CA 59.031 59.031 59.866 -0.835 RESID 646 (R): CB 30.253 30.253 29.590 0.663 RESID 646 (R): H 8.685 8.685 9.021 -0.336 RESID 647 (D): N 116.817 116.817 118.200 -1.383 RESID 647 (D): HA 4.295 4.295 4.520 -0.225 RESID 647 (D): C 178.860 178.860 178.446 0.414 RESID 647 (D): CA 57.125 57.125 57.733 -0.608 RESID 647 (D): CB 40.289 40.289 40.708 -0.419 RESID 647 (D): H 8.119 8.119 8.645 -0.526 RESID 648 (E): N 121.231 121.231 121.082 0.149 RESID 648 (E): HA 3.990 3.990 4.114 -0.124 RESID 648 (E): C 177.064 177.064 178.530 -1.466 RESID 648 (E): CA 59.262 59.262 59.299 -0.037 RESID 648 (E): CB 30.138 30.138 29.336 0.802 RESID 648 (E): H 7.799 7.799 7.950 -0.151 RESID 649 (Y): N 122.045 122.045 120.862 1.183 RESID 649 (Y): HA 3.999 3.999 4.183 -0.184 RESID 649 (Y): C 176.140 176.140 177.628 -1.488 RESID 649 (Y): CA 60.669 60.669 60.478 0.191 RESID 649 (Y): CB 38.957 38.957 38.310 0.647 RESID 649 (Y): H 7.338 7.338 8.156 -0.818 RESID 650 (Y): N 115.581 115.581 119.007 -3.426 RESID 650 (Y): HA 3.999 3.999 3.865 0.134 RESID 650 (Y): C 179.058 179.058 177.676 1.382 RESID 650 (Y): CA 60.493 60.493 61.597 -1.104 RESID 650 (Y): CB 37.642 37.642 38.183 -0.541 RESID 650 (Y): H 8.072 8.072 8.061 0.011 RESID 651 (H): N 118.435 118.435 119.415 -0.980 RESID 651 (H): HA 4.313 4.313 4.060 0.253 RESID 651 (H): CA 59.303 59.303 60.339 -1.036 RESID 651 (H): CB 28.256 28.256 30.054 -1.798 RESID 651 (H): H 8.311 8.311 8.166 0.145 RESID 652 (L): N 121.135 121.135 119.948 1.187 RESID 652 (L): HA 3.993 3.993 3.948 0.045 RESID 652 (L): C 180.822 180.822 178.925 1.897 RESID 652 (L): CA 57.893 57.893 58.373 -0.480 RESID 652 (L): CB 42.037 42.037 41.852 0.185 RESID 652 (L): H 9.141 9.141 8.564 0.577 RESID 653 (L): N 120.947 120.947 118.939 2.008 RESID 653 (L): HA 3.833 3.833 3.825 0.008 RESID 653 (L): C 178.085 178.085 178.668 -0.583 RESID 653 (L): CA 58.338 58.338 58.017 0.321 RESID 653 (L): CB 41.886 41.886 41.239 0.647 RESID 653 (L): H 7.769 7.769 7.434 0.335 RESID 654 (A): N 120.863 120.863 121.239 -0.376 RESID 654 (A): HA 3.884 3.884 3.682 0.202 RESID 654 (A): C 180.274 180.274 179.461 0.813 RESID 654 (A): CA 55.356 55.356 55.171 0.185 RESID 654 (A): CB 18.190 18.190 17.381 0.809 RESID 654 (A): H 8.111 8.111 8.200 -0.089 RESID 655 (E): N 118.047 118.047 118.440 -0.393 RESID 655 (E): HA 4.018 4.018 4.028 -0.010 RESID 655 (E): C 178.311 178.311 178.752 -0.441 RESID 655 (E): CA 59.079 59.079 59.502 -0.423 RESID 655 (E): CB 29.414 29.414 29.667 -0.253 RESID 655 (E): H 8.363 8.363 8.015 0.348 RESID 656 (K): N 120.122 120.122 119.849 0.273 RESID 656 (K): HA 4.050 4.050 4.123 -0.073 RESID 656 (K): C 178.388 178.388 179.309 -0.921 RESID 656 (K): CA 58.129 58.129 58.609 -0.480 RESID 656 (K): CB 31.410 31.410 32.117 -0.707 RESID 656 (K): H 7.852 7.852 7.555 0.297 RESID 657 (I): N 118.294 118.294 119.671 -1.377 RESID 657 (I): HA 3.391 3.391 3.689 -0.298 RESID 657 (I): C 177.061 177.061 177.853 -0.792 RESID 657 (I): CA 66.526 66.526 65.547 0.979 RESID 657 (I): CB 37.900 37.900 38.053 -0.153 RESID 657 (I): H 8.199 8.199 8.535 -0.336 RESID 658 (Y): N 119.430 119.430 120.405 -0.975 RESID 658 (Y): HA 4.303 4.303 4.054 0.249 RESID 658 (Y): C 177.869 177.869 177.532 0.337 RESID 658 (Y): CA 60.869 60.869 61.463 -0.594 RESID 658 (Y): CB 38.205 38.205 38.241 -0.036 RESID 658 (Y): H 8.066 8.066 7.896 0.170 RESID 659 (K): N 118.321 118.321 118.963 -0.642 RESID 659 (K): HA 3.814 3.814 3.928 -0.114 RESID 659 (K): C 180.019 180.019 179.039 0.980 RESID 659 (K): CA 59.860 59.860 58.905 0.955 RESID 659 (K): CB 32.691 32.691 31.873 0.818 RESID 659 (K): H 8.309 8.309 8.233 0.076 RESID 660 (I): N 121.103 121.103 120.301 0.802 RESID 660 (I): HA 3.586 3.586 3.654 -0.068 RESID 660 (I): C 177.404 177.404 177.967 -0.563 RESID 660 (I): CA 66.076 66.076 64.967 1.109 RESID 660 (I): CB 38.384 38.384 37.923 0.461 RESID 660 (I): H 8.546 8.546 7.845 0.701 RESID 661 (Q): N 118.093 118.093 118.729 -0.636 RESID 661 (Q): HA 3.931 3.931 3.887 0.044 RESID 661 (Q): C 179.682 179.682 178.250 1.432 RESID 661 (Q): CA 59.868 59.868 58.990 0.878 RESID 661 (Q): CB 28.061 28.061 28.351 -0.290 RESID 661 (Q): H 8.554 8.554 7.783 0.771 RESID 662 (K): N 119.532 119.532 120.570 -1.038 RESID 662 (K): HA 3.961 3.961 4.233 -0.272 RESID 662 (K): C 178.745 178.745 179.098 -0.353 RESID 662 (K): CA 58.521 58.521 58.322 0.199 RESID 662 (K): CB 31.622 31.622 31.808 -0.186 RESID 662 (K): H 8.110 8.110 7.853 0.257 RESID 663 (E): N 121.313 121.313 119.750 1.563 RESID 663 (E): HA 4.021 4.021 4.022 -0.001 RESID 663 (E): C 179.429 179.429 179.068 0.361 RESID 663 (E): CA 59.493 59.493 59.347 0.145 RESID 663 (E): CB 29.164 29.164 29.293 -0.129 RESID 663 (E): H 8.011 8.011 7.829 0.182 RESID 664 (L): N 119.460 119.460 119.480 -0.020 RESID 664 (L): HA 3.918 3.918 3.894 0.024 RESID 664 (L): C 178.785 178.785 179.185 -0.400 RESID 664 (L): CA 58.174 58.174 58.056 0.118 RESID 664 (L): CB 41.905 41.905 41.403 0.502 RESID 664 (L): H 8.342 8.342 8.044 0.298 RESID 665 (E): N 118.822 118.822 118.814 0.008 RESID 665 (E): HA 3.973 3.973 3.893 0.080 RESID 665 (E): C 179.161 179.161 179.162 -0.001 RESID 665 (E): CA 58.815 58.815 59.419 -0.604 RESID 665 (E): CB 29.133 29.133 29.279 -0.146 RESID 665 (E): H 8.018 8.018 7.842 0.176 RESID 666 (E): N 118.722 118.722 119.709 -0.987 RESID 666 (E): HA 3.972 3.972 4.055 -0.083 RESID 666 (E): C 179.536 179.536 179.056 0.480 RESID 666 (E): CA 58.910 58.910 58.972 -0.062 RESID 666 (E): CB 28.881 28.881 29.428 -0.547 RESID 666 (E): H 8.014 8.014 8.033 -0.019 RESID 667 (K): N 119.177 119.177 117.644 1.533 RESID 667 (K): HA 4.141 4.141 4.083 0.058 RESID 667 (K): C 179.425 179.425 179.684 -0.259 RESID 667 (K): CA 57.383 57.383 58.304 -0.921 RESID 667 (K): CB 32.005 32.005 32.169 -0.164 RESID 667 (K): H 8.056 8.056 8.428 -0.372 RESID 668 (R): N 119.491 119.491 119.897 -0.406 RESID 668 (R): HA 3.959 3.959 4.156 -0.197 RESID 668 (R): C 178.260 178.260 178.591 -0.331 RESID 668 (R): CA 58.964 58.964 58.232 0.732 RESID 668 (R): CB 30.211 30.211 30.141 0.070 RESID 668 (R): H 8.218 8.218 7.904 0.314 RESID 669 (R): N 117.972 117.972 119.385 -1.413 RESID 669 (R): HA 4.170 4.170 4.137 0.033 RESID 669 (R): C 177.325 177.325 177.217 0.108 RESID 669 (R): CA 57.551 57.551 57.890 -0.339 RESID 669 (R): CB 30.109 30.109 29.627 0.482 RESID 669 (R): H 7.793 7.793 7.676 0.117 RESID 670 (S): N 114.336 114.336 114.125 0.211 RESID 670 (S): HA 4.410 4.410 4.401 0.009 RESID 670 (S): C 174.266 174.266 174.639 -0.373 RESID 670 (S): CA 58.946 58.946 58.350 0.596 RESID 670 (S): CB 63.814 63.814 63.290 0.524 RESID 670 (S): H 7.794 7.794 7.511 0.283 RESID 671 (R): N 122.062 122.062 120.269 1.793 RESID 671 (R): HA 4.347 4.347 4.229 0.118 RESID 671 (R): C 175.272 175.272 174.955 0.317 RESID 671 (R): CA 56.121 56.121 56.361 -0.240 RESID 671 (R): CB 30.507 30.507 30.812 -0.305 RESID 671 (R): H 7.740 7.740 7.514 0.226 N HA C CA CB H RESID 588 (R): 4.621 0.021 -0.075 -0.148 0.231 0.102 RESID 589 (K): -0.492 0.045 2.858 -0.755 0.515 0.527 RESID 590 (G): -1.709 ----- 2.891 2.161 ----- 0.535 RESID 591 (W): -2.901 -0.053 2.245 0.347 -1.412 0.716 RESID 592 (H): 0.887 -1.244 ----- -2.486 -1.634 -1.741 RESID 593 (E): -3.302 -0.156 -0.496 -0.791 0.635 -1.123 RESID 594 (H): -1.778 0.380 ----- -1.403 0.109 -1.089 RESID 595 (V): 2.526 0.275 -0.276 1.333 -1.380 -0.224 RESID 596 (T): -3.487 -0.058 -0.260 -0.391 0.527 -0.759 RESID 597 (Q): -6.085 -0.206 0.259 -0.670 -0.677 -0.030 RESID 598 (D): -2.437 -0.048 0.167 -0.269 -0.113 0.550 RESID 599 (L): 2.686 0.185 0.417 0.427 -0.313 0.302 RESID 600 (R): -0.473 0.010 -0.140 0.781 0.234 -0.034 RESID 601 (S): -2.181 -0.071 1.101 -0.625 -0.180 0.110 RESID 602 (H): -2.115 0.118 ----- -1.246 -2.220 -0.340 RESID 603 (L): 3.450 0.088 0.189 0.127 -1.688 0.141 RESID 604 (V): 0.128 -0.069 0.033 0.525 0.301 0.598 RESID 605 (H): -1.919 0.010 ----- -1.238 -1.553 -0.058 RESID 606 (K): -0.855 0.323 0.018 -0.874 ----- 0.181 RESID 607 (L): -0.049 0.014 -0.448 0.733 0.481 -0.163 RESID 608 (V): -0.962 -0.242 -1.238 1.446 0.903 -0.241 RESID 609 (Q): -3.348 -0.331 -1.293 -0.787 0.650 -0.400 RESID 610 (A): -1.681 -0.099 -0.926 -0.913 0.817 -0.015 RESID 611 (I): -0.493 -0.254 -1.333 -0.365 0.261 0.170 RESID 612 (F): -2.073 0.198 -2.017 -3.435 -2.187 0.225 RESID 613 (P): ----- 0.009 1.666 0.861 1.145 ----- RESID 614 (T): -4.341 0.121 -0.662 -1.540 1.511 0.436 RESID 615 (P): ----- -0.639 0.299 0.241 0.081 ----- RESID 616 (D): -0.481 -0.183 -1.934 1.129 -2.782 0.186 RESID 617 (P): ----- -0.161 1.311 0.674 -0.035 ----- RESID 618 (A): -2.337 -0.149 0.553 0.306 0.020 0.255 RESID 619 (A): 0.045 0.281 -0.631 -0.031 0.284 -0.763 RESID 620 (L): -2.588 -0.139 0.841 0.011 0.564 -0.604 RESID 621 (K): 0.380 0.056 0.326 0.024 -0.006 -0.147 RESID 622 (D): 2.828 -0.132 1.009 1.062 1.224 -0.089 RESID 623 (R): 3.830 -0.024 -0.046 -0.335 -0.467 0.333 RESID 624 (R): -0.393 -0.161 0.233 -0.403 -1.511 1.726 RESID 625 (M): 1.092 0.547 0.791 -1.853 -1.318 0.336 RESID 626 (E): -1.613 0.200 0.532 -0.734 -0.695 -0.421 RESID 627 (N): -0.595 0.056 -0.494 -0.278 -1.173 -0.922 RESID 628 (L): 5.059 -0.060 -0.561 1.159 0.208 0.273 RESID 629 (V): 0.350 -0.008 -0.495 0.508 0.375 -0.060 RESID 630 (A): -2.102 0.044 1.517 0.214 0.088 -0.192 RESID 631 (Y): 1.014 0.144 0.411 1.096 0.067 0.310 RESID 632 (A): 0.717 -0.104 -0.617 0.176 1.926 0.490 RESID 633 (K): -2.594 -0.001 1.340 0.634 0.682 0.730 RESID 634 (K): 3.754 0.005 -0.122 -0.049 -0.207 0.316 RESID 635 (V): 0.451 0.178 1.167 -1.450 0.303 0.077 RESID 636 (E): 0.372 -0.254 -0.573 2.201 -0.216 0.488 RESID 637 (G): -0.563 ----- 0.343 0.264 ----- -0.174 RESID 638 (D): -0.017 0.095 1.076 -0.001 -1.060 0.048 RESID 639 (M): 2.069 0.189 -0.701 1.194 1.087 -0.394 RESID 640 (Y): 1.440 0.318 1.725 0.640 0.975 1.192 RESID 641 (E): -1.526 0.483 -0.973 -1.201 0.329 0.422 RESID 642 (S): -2.477 0.103 -1.315 -0.120 1.303 0.299 RESID 643 (A): 0.764 -0.019 0.786 -0.459 2.275 -0.194 RESID 644 (N): 1.158 0.587 -1.156 -0.665 1.243 0.919 RESID 645 (S): -2.663 -1.284 -2.925 -0.709 -1.922 -0.582 RESID 646 (R): -1.651 -0.850 -0.463 -0.835 0.663 -0.336 RESID 647 (D): -1.383 -0.225 0.414 -0.608 -0.419 -0.526 RESID 648 (E): 0.149 -0.124 -1.466 -0.037 0.802 -0.151 RESID 649 (Y): 1.183 -0.184 -1.488 0.191 0.647 -0.818 RESID 650 (Y): -3.426 0.134 1.382 -1.104 -0.541 0.011 RESID 651 (H): -0.980 0.253 ----- -1.036 -1.798 0.145 RESID 652 (L): 1.187 0.045 1.897 -0.480 0.185 0.577 RESID 653 (L): 2.008 0.008 -0.583 0.321 0.647 0.335 RESID 654 (A): -0.376 0.202 0.813 0.185 0.809 -0.089 RESID 655 (E): -0.393 -0.010 -0.441 -0.423 -0.253 0.348 RESID 656 (K): 0.273 -0.073 -0.921 -0.480 -0.707 0.297 RESID 657 (I): -1.377 -0.298 -0.792 0.979 -0.153 -0.336 RESID 658 (Y): -0.975 0.249 0.337 -0.594 -0.036 0.170 RESID 659 (K): -0.642 -0.114 0.980 0.955 0.818 0.076 RESID 660 (I): 0.802 -0.068 -0.563 1.109 0.461 0.701 RESID 661 (Q): -0.636 0.044 1.432 0.878 -0.290 0.771 RESID 662 (K): -1.038 -0.272 -0.353 0.199 -0.186 0.257 RESID 663 (E): 1.563 -0.001 0.361 0.145 -0.129 0.182 RESID 664 (L): -0.020 0.024 -0.400 0.118 0.502 0.298 RESID 665 (E): 0.008 0.080 -0.001 -0.604 -0.146 0.176 RESID 666 (E): -0.987 -0.083 0.480 -0.062 -0.547 -0.019 RESID 667 (K): 1.533 0.058 -0.259 -0.921 -0.164 -0.372 RESID 668 (R): -0.406 -0.197 -0.331 0.732 0.070 0.314 RESID 669 (R): -1.413 0.033 0.108 -0.339 0.482 0.117 RESID 670 (S): 0.211 0.009 -0.373 0.596 0.524 0.283 RESID 671 (R): 1.793 0.118 0.317 -0.240 -0.305 0.226 DATA CS_STAT_INFO N RMS: 2.031 ppm Count: 82 Average Difference: 0.342 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 87 Average Difference: 0.028 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 80 Average Difference: -0.058 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 85 Average Difference: 0.072 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 82 Average Difference: 0.041 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 82 Average Difference: -0.060 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.873 -0.121 RESID 587 (V): HA 4.098 4.098 4.562 -0.464 RESID 587 (V): C 176.340 176.340 175.592 0.748 RESID 587 (V): CA 62.229 62.229 60.715 1.514 RESID 587 (V): CB 32.782 32.782 33.946 -1.164 RESID 587 (V): H 8.027 8.027 7.829 0.198 RESID 588 (R): N 125.669 125.669 121.203 4.466 RESID 588 (R): HA 4.322 4.322 4.351 -0.029 RESID 588 (R): C 176.109 176.109 176.180 -0.071 RESID 588 (R): CA 56.167 56.167 56.027 0.140 RESID 588 (R): CB 30.651 30.651 30.834 -0.183 RESID 588 (R): H 8.528 8.528 8.387 0.141 RESID 589 (K): N 121.018 121.018 121.784 -0.766 RESID 589 (K): HA 4.186 4.186 4.000 0.186 RESID 589 (K): C 177.598 177.598 174.859 2.739 RESID 589 (K): CA 54.923 54.923 55.725 -0.802 RESID 589 (K): CB 32.589 32.589 31.588 1.000 RESID 589 (K): H 8.116 8.116 7.692 0.424 RESID 590 (G): N 112.531 112.531 111.841 0.690 RESID 590 (G): C 176.465 176.465 173.783 2.682 RESID 590 (G): CA 47.196 47.196 44.956 2.240 RESID 590 (G): H 8.669 8.669 7.849 0.820 RESID 591 (W): N 119.435 119.435 119.841 -0.406 RESID 591 (W): HA 4.505 4.505 4.401 0.104 RESID 591 (W): C 178.177 178.177 176.156 2.021 RESID 591 (W): CA 58.128 58.128 57.956 0.172 RESID 591 (W): CB 27.754 27.754 29.279 -1.525 RESID 591 (W): H 8.026 8.026 7.140 0.886 RESID 592 (H): N 119.340 119.340 116.218 3.122 RESID 592 (H): HA 3.501 3.501 4.947 -1.446 RESID 592 (H): CA 56.278 56.278 56.884 -0.606 RESID 592 (H): CB 28.484 28.484 30.404 -1.920 RESID 592 (H): H 7.165 7.165 8.751 -1.586 RESID 593 (E): N 116.536 116.536 119.424 -2.888 RESID 593 (E): HA 3.980 3.980 4.140 -0.160 RESID 593 (E): C 176.675 176.675 176.770 -0.095 RESID 593 (E): CA 58.108 58.108 58.626 -0.518 RESID 593 (E): CB 29.180 29.180 29.062 0.118 RESID 593 (E): H 7.726 7.726 8.591 -0.865 RESID 594 (H): N 112.885 112.885 113.389 -0.504 RESID 594 (H): HA 4.950 4.950 4.662 0.288 RESID 594 (H): CA 54.264 54.264 55.066 -0.803 RESID 594 (H): CB 29.182 29.182 28.722 0.460 RESID 594 (H): H 7.530 7.530 8.590 -1.060 RESID 595 (V): N 120.678 120.678 118.390 2.288 RESID 595 (V): HA 4.500 4.500 4.471 0.029 RESID 595 (V): C 174.593 174.593 174.920 -0.327 RESID 595 (V): CA 62.043 62.043 61.188 0.855 RESID 595 (V): CB 33.362 33.362 35.616 -2.254 RESID 595 (V): H 7.492 7.492 7.421 0.071 RESID 596 (T): N 115.525 115.525 118.672 -3.147 RESID 596 (T): HA 4.494 4.494 4.572 -0.078 RESID 596 (T): C 175.419 175.419 175.766 -0.347 RESID 596 (T): CA 60.001 60.001 61.015 -1.014 RESID 596 (T): CB 71.072 71.072 70.587 0.485 RESID 596 (T): H 7.583 7.583 8.507 -0.924 RESID 597 (Q): N 120.346 120.346 125.773 -5.427 RESID 597 (Q): HA 3.818 3.818 4.106 -0.288 RESID 597 (Q): C 178.079 178.079 177.658 0.421 RESID 597 (Q): CA 58.754 58.754 59.453 -0.699 RESID 597 (Q): CB 28.012 28.012 28.655 -0.643 RESID 597 (Q): H 8.929 8.929 8.875 0.054 RESID 598 (D): N 117.842 117.842 120.326 -2.484 RESID 598 (D): HA 4.340 4.340 4.420 -0.080 RESID 598 (D): C 178.494 178.494 178.745 -0.251 RESID 598 (D): CA 56.893 56.893 57.553 -0.660 RESID 598 (D): CB 40.534 40.534 40.605 -0.070 RESID 598 (D): H 8.382 8.382 7.883 0.499 RESID 599 (L): N 123.174 123.174 119.825 3.349 RESID 599 (L): HA 4.243 4.243 4.089 0.154 RESID 599 (L): C 179.129 179.129 178.336 0.793 RESID 599 (L): CA 58.443 58.443 58.151 0.292 RESID 599 (L): CB 41.634 41.634 41.871 -0.237 RESID 599 (L): H 7.671 7.671 8.162 -0.491 RESID 600 (R): N 118.132 118.132 117.846 0.286 RESID 600 (R): HA 4.322 4.322 4.222 0.100 RESID 600 (R): C 179.103 179.103 179.175 -0.072 RESID 600 (R): CA 60.396 60.396 59.841 0.555 RESID 600 (R): CB 30.520 30.520 30.181 0.339 RESID 600 (R): H 7.768 7.768 7.651 0.117 RESID 601 (S): N 112.865 112.865 114.767 -1.902 RESID 601 (S): HA 4.134 4.134 4.239 -0.105 RESID 601 (S): C 177.665 177.665 176.721 0.944 RESID 601 (S): CA 61.534 61.534 62.058 -0.524 RESID 601 (S): CB 62.758 62.758 63.026 -0.268 RESID 601 (S): H 8.501 8.501 8.349 0.152 RESID 602 (H): N 121.543 121.543 123.950 -2.407 RESID 602 (H): HA 4.493 4.493 4.376 0.117 RESID 602 (H): CA 58.909 58.909 59.834 -0.925 RESID 602 (H): CB 28.089 28.089 30.080 -1.991 RESID 602 (H): H 8.098 8.098 8.333 -0.235 RESID 603 (L): N 122.394 122.394 119.260 3.134 RESID 603 (L): HA 4.028 4.028 4.023 0.005 RESID 603 (L): C 179.275 179.275 178.844 0.431 RESID 603 (L): CA 58.097 58.097 58.088 0.009 RESID 603 (L): CB 40.222 40.222 41.826 -1.604 RESID 603 (L): H 8.293 8.293 8.226 0.067 RESID 604 (V): N 120.325 120.325 119.914 0.411 RESID 604 (V): HA 3.428 3.428 3.502 -0.074 RESID 604 (V): C 178.026 178.026 178.157 -0.131 RESID 604 (V): CA 67.892 67.892 66.996 0.896 RESID 604 (V): CB 31.603 31.603 31.548 0.055 RESID 604 (V): H 8.409 8.409 7.703 0.706 RESID 605 (H): N 116.275 116.275 118.324 -2.049 RESID 605 (H): HA 4.252 4.252 4.247 0.005 RESID 605 (H): CA 59.091 59.091 60.739 -1.649 RESID 605 (H): CB 27.880 27.880 29.242 -1.362 RESID 605 (H): H 7.908 7.908 7.931 -0.023 RESID 606 (K): N 119.506 119.506 120.751 -1.245 RESID 606 (K): HA 4.273 4.273 4.007 0.266 RESID 606 (K): C 178.947 178.947 178.944 0.003 RESID 606 (K): CA 58.804 58.804 59.896 -1.092 RESID 606 (K): H 8.092 8.092 7.716 0.376 RESID 607 (L): N 121.321 121.321 121.186 0.135 RESID 607 (L): HA 3.958 3.958 4.032 -0.074 RESID 607 (L): C 177.899 177.899 178.509 -0.610 RESID 607 (L): CA 58.826 58.826 58.102 0.724 RESID 607 (L): CB 42.523 42.523 42.065 0.459 RESID 607 (L): H 7.994 7.994 7.798 0.196 RESID 608 (V): N 118.191 118.191 119.301 -1.110 RESID 608 (V): HA 3.347 3.347 3.542 -0.195 RESID 608 (V): C 177.033 177.033 177.979 -0.946 RESID 608 (V): CA 67.943 67.943 67.195 0.748 RESID 608 (V): CB 31.652 31.652 31.520 0.132 RESID 608 (V): H 8.036 8.036 7.906 0.130 RESID 609 (Q): N 116.772 116.772 119.931 -3.159 RESID 609 (Q): HA 3.888 3.888 4.212 -0.324 RESID 609 (Q): C 176.992 176.992 178.146 -1.154 RESID 609 (Q): CA 58.108 58.108 58.702 -0.594 RESID 609 (Q): CB 29.153 29.153 28.863 0.290 RESID 609 (Q): H 8.108 8.108 8.456 -0.348 RESID 610 (A): N 119.316 119.316 121.350 -2.034 RESID 610 (A): HA 4.033 4.033 4.159 -0.126 RESID 610 (A): C 178.498 178.498 179.269 -0.771 RESID 610 (A): CA 53.778 53.778 54.714 -0.936 RESID 610 (A): CB 19.392 19.392 18.549 0.843 RESID 610 (A): H 7.756 7.756 7.877 -0.121 RESID 611 (I): N 115.839 115.839 116.266 -0.427 RESID 611 (I): HA 3.675 3.675 3.954 -0.279 RESID 611 (I): C 174.299 174.299 175.319 -1.020 RESID 611 (I): CA 63.725 63.725 63.580 0.145 RESID 611 (I): CB 39.306 39.306 39.006 0.300 RESID 611 (I): H 7.498 7.498 7.321 0.177 RESID 612 (F): N 116.531 116.531 118.442 -1.911 RESID 612 (F): HA 5.096 5.096 4.916 0.180 RESID 612 (F): C 171.610 171.610 173.568 -1.958 RESID 612 (F): CA 51.716 51.716 54.314 -2.598 RESID 612 (F): CB 39.682 39.682 41.754 -2.072 RESID 612 (F): H 8.235 8.235 7.796 0.439 RESID 613 (P): HA 4.573 4.573 4.598 -0.025 RESID 613 (P): C 178.269 178.269 176.446 1.823 RESID 613 (P): CA 64.778 64.778 63.660 1.118 RESID 613 (P): CB 32.444 32.444 31.692 0.752 RESID 614 (T): N 109.561 109.561 113.474 -3.913 RESID 614 (T): HA 4.470 4.470 4.451 0.019 RESID 614 (T): C 172.048 172.048 172.506 -0.458 RESID 614 (T): CA 58.106 58.106 58.692 -0.586 RESID 614 (T): CB 69.549 69.549 68.519 1.030 RESID 614 (T): H 8.025 8.025 7.385 0.640 RESID 615 (P): HA 3.990 3.990 4.654 -0.664 RESID 615 (P): C 176.462 176.462 176.138 0.324 RESID 615 (P): CA 62.692 62.692 62.147 0.545 RESID 615 (P): CB 31.302 31.302 31.116 0.186 RESID 616 (D): N 122.743 122.743 124.017 -1.274 RESID 616 (D): HA 4.753 4.753 4.777 -0.024 RESID 616 (D): C 174.226 174.226 176.349 -2.123 RESID 616 (D): CA 51.858 51.858 51.352 0.506 RESID 616 (D): CB 39.930 39.930 42.289 -2.359 RESID 616 (D): H 8.145 8.145 7.871 0.274 RESID 617 (P): HA 4.110 4.110 4.253 -0.143 RESID 617 (P): C 178.885 178.885 177.088 1.797 RESID 617 (P): CA 66.015 66.015 65.128 0.887 RESID 617 (P): CB 31.934 31.934 31.969 -0.035 RESID 618 (A): N 118.548 118.548 120.281 -1.733 RESID 618 (A): HA 4.083 4.083 4.294 -0.211 RESID 618 (A): C 180.518 180.518 179.979 0.539 RESID 618 (A): CA 54.722 54.722 54.137 0.585 RESID 618 (A): CB 18.191 18.191 18.370 -0.179 RESID 618 (A): H 8.093 8.093 7.860 0.233 RESID 619 (A): N 122.623 122.623 122.745 -0.122 RESID 619 (A): HA 4.325 4.325 4.112 0.213 RESID 619 (A): C 179.318 179.318 179.959 -0.641 RESID 619 (A): CA 54.685 54.685 54.747 -0.062 RESID 619 (A): CB 18.655 18.655 18.388 0.267 RESID 619 (A): H 8.039 8.039 8.812 -0.773 RESID 620 (L): N 114.041 114.041 116.706 -2.665 RESID 620 (L): HA 4.047 4.047 4.253 -0.206 RESID 620 (L): C 178.288 178.288 177.756 0.532 RESID 620 (L): CA 57.139 57.139 57.001 0.138 RESID 620 (L): CB 42.147 42.147 41.621 0.526 RESID 620 (L): H 7.606 7.606 8.169 -0.563 RESID 621 (K): N 115.255 115.255 116.505 -1.250 RESID 621 (K): HA 4.337 4.337 4.378 -0.041 RESID 621 (K): C 175.867 175.867 175.633 0.234 RESID 621 (K): CA 55.453 55.453 55.487 -0.034 RESID 621 (K): CB 32.881 32.881 32.766 0.115 RESID 621 (K): H 7.272 7.272 7.564 -0.292 RESID 622 (D): N 123.382 123.382 120.875 2.507 RESID 622 (D): HA 4.493 4.493 4.677 -0.184 RESID 622 (D): C 178.117 178.117 177.081 1.036 RESID 622 (D): CA 53.884 53.884 52.917 0.967 RESID 622 (D): CB 43.987 43.987 42.870 1.117 RESID 622 (D): H 7.454 7.454 7.590 -0.136 RESID 623 (R): N 130.356 130.356 126.134 4.222 RESID 623 (R): HA 4.087 4.087 4.106 -0.019 RESID 623 (R): C 178.321 178.321 178.313 0.008 RESID 623 (R): CA 58.789 58.789 59.813 -1.024 RESID 623 (R): CB 29.511 29.511 30.292 -0.781 RESID 623 (R): H 9.107 9.107 8.787 0.320 RESID 624 (R): N 119.125 119.125 119.459 -0.334 RESID 624 (R): HA 3.834 3.834 3.953 -0.119 RESID 624 (R): C 178.521 178.521 178.254 0.267 RESID 624 (R): CA 58.679 58.679 59.136 -0.457 RESID 624 (R): CB 28.099 28.099 29.788 -1.689 RESID 624 (R): H 9.582 9.582 7.879 1.703 RESID 625 (M): N 120.202 120.202 118.890 1.312 RESID 625 (M): HA 4.527 4.527 4.033 0.494 RESID 625 (M): C 178.749 178.749 177.977 0.772 RESID 625 (M): CA 56.796 56.796 58.763 -1.967 RESID 625 (M): CB 30.890 30.890 32.336 -1.446 RESID 625 (M): H 7.953 7.953 7.658 0.295 RESID 626 (E): N 117.897 117.897 119.357 -1.460 RESID 626 (E): HA 4.060 4.060 3.894 0.166 RESID 626 (E): C 179.640 179.640 179.059 0.581 RESID 626 (E): CA 58.980 58.980 59.669 -0.689 RESID 626 (E): CB 28.532 28.532 29.089 -0.557 RESID 626 (E): H 7.431 7.431 7.779 -0.348 RESID 627 (N): N 117.950 117.950 118.542 -0.592 RESID 627 (N): HA 4.489 4.489 4.435 0.054 RESID 627 (N): C 177.540 177.540 178.037 -0.497 RESID 627 (N): CA 55.798 55.798 56.025 -0.227 RESID 627 (N): CB 37.504 37.504 38.681 -1.177 RESID 627 (N): H 7.442 7.442 8.420 -0.978 RESID 628 (L): N 124.396 124.396 119.715 4.681 RESID 628 (L): HA 4.189 4.189 4.213 -0.024 RESID 628 (L): C 177.838 177.838 178.429 -0.591 RESID 628 (L): CA 59.342 59.342 58.175 1.167 RESID 628 (L): CB 41.701 41.701 41.479 0.222 RESID 628 (L): H 7.873 7.873 7.592 0.281 RESID 629 (V): N 120.503 120.503 120.383 0.120 RESID 629 (V): HA 3.483 3.483 3.561 -0.078 RESID 629 (V): C 177.552 177.552 177.964 -0.412 RESID 629 (V): CA 67.225 67.225 66.870 0.355 RESID 629 (V): CB 31.687 31.687 31.086 0.601 RESID 629 (V): H 8.246 8.246 8.042 0.204 RESID 630 (A): N 120.687 120.687 122.735 -2.048 RESID 630 (A): HA 4.032 4.032 3.993 0.039 RESID 630 (A): C 180.849 180.849 179.366 1.483 RESID 630 (A): CA 55.414 55.414 55.150 0.264 RESID 630 (A): CB 18.092 18.092 18.081 0.011 RESID 630 (A): H 8.159 8.159 8.217 -0.058 RESID 631 (Y): N 121.083 121.083 119.748 1.335 RESID 631 (Y): HA 4.239 4.239 4.080 0.159 RESID 631 (Y): C 177.591 177.591 176.905 0.686 RESID 631 (Y): CA 61.311 61.311 60.472 0.839 RESID 631 (Y): CB 38.219 38.219 37.975 0.244 RESID 631 (Y): H 8.102 8.102 7.808 0.294 RESID 632 (A): N 122.444 122.444 121.284 1.160 RESID 632 (A): HA 3.682 3.682 3.838 -0.156 RESID 632 (A): C 179.014 179.014 179.813 -0.799 RESID 632 (A): CA 55.342 55.342 55.246 0.096 RESID 632 (A): CB 19.824 19.824 17.930 1.894 RESID 632 (A): H 8.292 8.292 7.548 0.744 RESID 633 (K): N 115.912 115.912 118.434 -2.522 RESID 633 (K): HA 4.010 4.010 3.996 0.014 RESID 633 (K): C 180.004 180.004 179.100 0.904 RESID 633 (K): CA 59.704 59.704 59.083 0.621 RESID 633 (K): CB 32.667 32.667 31.997 0.670 RESID 633 (K): H 8.548 8.548 7.575 0.973 RESID 634 (K): N 123.870 123.870 120.262 3.608 RESID 634 (K): HA 4.012 4.012 3.976 0.036 RESID 634 (K): C 178.603 178.603 178.913 -0.310 RESID 634 (K): CA 59.102 59.102 58.816 0.286 RESID 634 (K): CB 31.789 31.789 31.902 -0.113 RESID 634 (K): H 7.943 7.943 7.695 0.248 RESID 635 (V): N 119.215 119.215 119.447 -0.232 RESID 635 (V): HA 3.676 3.676 3.434 0.242 RESID 635 (V): C 178.574 178.574 177.357 1.217 RESID 635 (V): CA 66.100 66.100 67.272 -1.172 RESID 635 (V): CB 31.611 31.611 31.403 0.208 RESID 635 (V): H 8.165 8.165 8.214 -0.049 RESID 636 (E): N 120.094 120.094 119.655 0.439 RESID 636 (E): HA 3.862 3.862 4.072 -0.210 RESID 636 (E): C 178.666 178.666 179.036 -0.370 RESID 636 (E): CA 61.689 61.689 59.422 2.267 RESID 636 (E): CB 28.719 28.719 28.791 -0.072 RESID 636 (E): H 8.331 8.331 7.973 0.358 RESID 637 (G): N 106.839 106.839 107.576 -0.737 RESID 637 (G): C 176.614 176.614 176.294 0.320 RESID 637 (G): CA 47.337 47.337 47.150 0.187 RESID 637 (G): H 8.145 8.145 8.284 -0.139 RESID 638 (D): N 122.731 122.731 122.445 0.286 RESID 638 (D): HA 4.543 4.543 4.391 0.152 RESID 638 (D): C 180.109 180.109 179.223 0.886 RESID 638 (D): CA 56.894 56.894 56.690 0.204 RESID 638 (D): CB 40.088 40.088 41.181 -1.093 RESID 638 (D): H 8.338 8.338 8.266 0.072 RESID 639 (M): N 121.055 121.055 119.279 1.776 RESID 639 (M): HA 4.389 4.389 4.231 0.158 RESID 639 (M): C 177.737 177.737 178.417 -0.680 RESID 639 (M): CA 58.675 58.675 57.056 1.619 RESID 639 (M): CB 32.530 32.530 31.377 1.153 RESID 639 (M): H 8.193 8.193 8.531 -0.338 RESID 640 (Y): N 121.235 121.235 120.582 0.653 RESID 640 (Y): HA 4.298 4.298 3.805 0.493 RESID 640 (Y): C 178.311 178.311 177.412 0.899 RESID 640 (Y): CA 61.907 61.907 61.357 0.550 RESID 640 (Y): CB 38.950 38.950 37.545 1.405 RESID 640 (Y): H 9.328 9.328 8.834 0.494 RESID 641 (E): N 115.098 115.098 117.908 -2.810 RESID 641 (E): HA 4.366 4.366 3.875 0.491 RESID 641 (E): C 178.006 178.006 178.835 -0.829 RESID 641 (E): CA 57.446 57.446 59.339 -1.893 RESID 641 (E): CB 29.702 29.702 28.924 0.778 RESID 641 (E): H 8.079 8.079 7.983 0.096 RESID 642 (S): N 112.869 112.869 114.751 -1.882 RESID 642 (S): HA 4.394 4.394 4.219 0.175 RESID 642 (S): C 175.251 175.251 176.493 -1.242 RESID 642 (S): CA 60.175 60.175 60.309 -0.135 RESID 642 (S): CB 64.388 64.388 62.754 1.634 RESID 642 (S): H 7.968 7.968 7.705 0.263 RESID 643 (A): N 123.763 123.763 122.681 1.082 RESID 643 (A): HA 4.227 4.227 4.091 0.136 RESID 643 (A): C 177.897 177.897 176.529 1.368 RESID 643 (A): CA 52.599 52.599 52.785 -0.186 RESID 643 (A): CB 19.692 19.692 17.433 2.259 RESID 643 (A): H 8.096 8.096 8.264 -0.168 RESID 644 (N): N 117.176 117.176 116.347 0.829 RESID 644 (N): HA 5.110 5.110 4.535 0.575 RESID 644 (N): C 173.978 173.978 174.118 -0.140 RESID 644 (N): CA 53.354 53.354 53.390 -0.036 RESID 644 (N): CB 40.219 40.219 39.012 1.207 RESID 644 (N): H 9.102 9.102 8.097 1.005 RESID 645 (S): N 111.225 111.225 112.787 -1.562 RESID 645 (S): HA 3.632 3.632 4.837 -1.205 RESID 645 (S): C 171.965 171.965 174.121 -2.156 RESID 645 (S): CA 56.522 56.522 57.120 -0.598 RESID 645 (S): CB 64.968 64.968 66.650 -1.682 RESID 645 (S): H 6.865 6.865 7.401 -0.536 RESID 646 (R): N 121.944 121.944 124.714 -2.770 RESID 646 (R): HA 3.186 3.186 3.748 -0.562 RESID 646 (R): C 177.709 177.709 177.929 -0.220 RESID 646 (R): CA 59.031 59.031 59.489 -0.459 RESID 646 (R): CB 30.253 30.253 29.658 0.595 RESID 646 (R): H 8.685 8.685 8.804 -0.119 RESID 647 (D): N 116.817 116.817 117.957 -1.140 RESID 647 (D): HA 4.295 4.295 4.568 -0.273 RESID 647 (D): C 178.860 178.860 178.328 0.532 RESID 647 (D): CA 57.125 57.125 57.632 -0.507 RESID 647 (D): CB 40.289 40.289 40.312 -0.023 RESID 647 (D): H 8.119 8.119 8.459 -0.340 RESID 648 (E): N 121.231 121.231 120.770 0.461 RESID 648 (E): HA 3.990 3.990 4.034 -0.044 RESID 648 (E): C 177.064 177.064 178.244 -1.180 RESID 648 (E): CA 59.262 59.262 59.708 -0.446 RESID 648 (E): CB 30.138 30.138 29.220 0.918 RESID 648 (E): H 7.799 7.799 8.200 -0.401 RESID 649 (Y): N 122.045 122.045 120.970 1.075 RESID 649 (Y): HA 3.999 3.999 4.104 -0.105 RESID 649 (Y): C 176.140 176.140 177.870 -1.730 RESID 649 (Y): CA 60.669 60.669 59.939 0.730 RESID 649 (Y): CB 38.957 38.957 38.046 0.911 RESID 649 (Y): H 7.338 7.338 8.258 -0.920 RESID 650 (Y): N 115.581 115.581 116.578 -0.997 RESID 650 (Y): HA 3.999 3.999 4.022 -0.023 RESID 650 (Y): C 179.058 179.058 178.334 0.724 RESID 650 (Y): CA 60.493 60.493 60.883 -0.390 RESID 650 (Y): CB 37.642 37.642 37.121 0.521 RESID 650 (Y): H 8.072 8.072 7.725 0.347 RESID 651 (H): N 118.435 118.435 119.754 -1.319 RESID 651 (H): HA 4.313 4.313 4.239 0.074 RESID 651 (H): CA 59.303 59.303 60.293 -0.990 RESID 651 (H): CB 28.256 28.256 30.094 -1.838 RESID 651 (H): H 8.311 8.311 7.924 0.387 RESID 652 (L): N 121.135 121.135 119.719 1.416 RESID 652 (L): HA 3.993 3.993 4.073 -0.080 RESID 652 (L): C 180.822 180.822 179.242 1.580 RESID 652 (L): CA 57.893 57.893 58.387 -0.494 RESID 652 (L): CB 42.037 42.037 41.928 0.109 RESID 652 (L): H 9.141 9.141 8.187 0.954 RESID 653 (L): N 120.947 120.947 118.897 2.050 RESID 653 (L): HA 3.833 3.833 3.929 -0.096 RESID 653 (L): C 178.085 178.085 178.864 -0.779 RESID 653 (L): CA 58.338 58.338 58.100 0.238 RESID 653 (L): CB 41.886 41.886 41.436 0.450 RESID 653 (L): H 7.769 7.769 7.534 0.235 RESID 654 (A): N 120.863 120.863 121.389 -0.526 RESID 654 (A): HA 3.884 3.884 3.859 0.025 RESID 654 (A): C 180.274 180.274 179.392 0.882 RESID 654 (A): CA 55.356 55.356 55.306 0.050 RESID 654 (A): CB 18.190 18.190 17.754 0.436 RESID 654 (A): H 8.111 8.111 8.328 -0.217 RESID 655 (E): N 118.047 118.047 118.508 -0.461 RESID 655 (E): HA 4.018 4.018 3.991 0.027 RESID 655 (E): C 178.311 178.311 179.068 -0.757 RESID 655 (E): CA 59.079 59.079 59.719 -0.640 RESID 655 (E): CB 29.414 29.414 29.613 -0.199 RESID 655 (E): H 8.363 8.363 8.278 0.085 RESID 656 (K): N 120.122 120.122 118.896 1.226 RESID 656 (K): HA 4.050 4.050 4.147 -0.097 RESID 656 (K): C 178.388 178.388 179.339 -0.951 RESID 656 (K): CA 58.129 58.129 58.435 -0.306 RESID 656 (K): CB 31.410 31.410 32.002 -0.592 RESID 656 (K): H 7.852 7.852 7.475 0.377 RESID 657 (I): N 118.294 118.294 120.813 -2.519 RESID 657 (I): HA 3.391 3.391 3.697 -0.306 RESID 657 (I): C 177.061 177.061 178.108 -1.047 RESID 657 (I): CA 66.526 66.526 65.909 0.618 RESID 657 (I): CB 37.900 37.900 37.986 -0.086 RESID 657 (I): H 8.199 8.199 8.417 -0.218 RESID 658 (Y): N 119.430 119.430 120.618 -1.188 RESID 658 (Y): HA 4.303 4.303 4.246 0.057 RESID 658 (Y): C 177.869 177.869 177.638 0.231 RESID 658 (Y): CA 60.869 60.869 59.689 1.180 RESID 658 (Y): CB 38.205 38.205 38.118 0.087 RESID 658 (Y): H 8.066 8.066 8.190 -0.124 RESID 659 (K): N 118.321 118.321 120.272 -1.951 RESID 659 (K): HA 3.814 3.814 3.907 -0.093 RESID 659 (K): C 180.019 180.019 179.040 0.979 RESID 659 (K): CA 59.860 59.860 59.175 0.685 RESID 659 (K): CB 32.691 32.691 31.711 0.980 RESID 659 (K): H 8.309 8.309 8.085 0.224 RESID 660 (I): N 121.103 121.103 119.945 1.158 RESID 660 (I): HA 3.586 3.586 3.622 -0.036 RESID 660 (I): C 177.404 177.404 177.942 -0.538 RESID 660 (I): CA 66.076 66.076 65.086 0.990 RESID 660 (I): CB 38.384 38.384 37.973 0.411 RESID 660 (I): H 8.546 8.546 8.438 0.108 RESID 661 (Q): N 118.093 118.093 118.742 -0.649 RESID 661 (Q): HA 3.931 3.931 3.908 0.023 RESID 661 (Q): C 179.682 179.682 178.148 1.534 RESID 661 (Q): CA 59.868 59.868 59.122 0.746 RESID 661 (Q): CB 28.061 28.061 28.464 -0.403 RESID 661 (Q): H 8.554 8.554 7.982 0.572 RESID 662 (K): N 119.532 119.532 120.447 -0.915 RESID 662 (K): HA 3.961 3.961 3.835 0.126 RESID 662 (K): C 178.745 178.745 178.848 -0.103 RESID 662 (K): CA 58.521 58.521 59.425 -0.904 RESID 662 (K): CB 31.622 31.622 32.170 -0.548 RESID 662 (K): H 8.110 8.110 8.116 -0.006 RESID 663 (E): N 121.313 121.313 119.468 1.845 RESID 663 (E): HA 4.021 4.021 4.039 -0.018 RESID 663 (E): C 179.429 179.429 179.079 0.350 RESID 663 (E): CA 59.493 59.493 58.958 0.535 RESID 663 (E): CB 29.164 29.164 29.267 -0.103 RESID 663 (E): H 8.011 8.011 7.839 0.172 RESID 664 (L): N 119.460 119.460 119.981 -0.521 RESID 664 (L): HA 3.918 3.918 3.891 0.027 RESID 664 (L): C 178.785 178.785 179.175 -0.390 RESID 664 (L): CA 58.174 58.174 58.307 -0.133 RESID 664 (L): CB 41.905 41.905 41.496 0.409 RESID 664 (L): H 8.342 8.342 8.474 -0.132 RESID 665 (E): N 118.822 118.822 118.283 0.539 RESID 665 (E): HA 3.973 3.973 3.928 0.045 RESID 665 (E): C 179.161 179.161 179.270 -0.109 RESID 665 (E): CA 58.815 58.815 59.311 -0.496 RESID 665 (E): CB 29.133 29.133 29.304 -0.171 RESID 665 (E): H 8.018 8.018 7.829 0.189 RESID 666 (E): N 118.722 118.722 119.324 -0.602 RESID 666 (E): HA 3.972 3.972 4.094 -0.122 RESID 666 (E): C 179.536 179.536 179.334 0.202 RESID 666 (E): CA 58.910 58.910 58.939 -0.029 RESID 666 (E): CB 28.881 28.881 29.508 -0.627 RESID 666 (E): H 8.014 8.014 7.602 0.412 RESID 667 (K): N 119.177 119.177 118.837 0.340 RESID 667 (K): HA 4.141 4.141 4.082 0.059 RESID 667 (K): C 179.425 179.425 179.058 0.367 RESID 667 (K): CA 57.383 57.383 59.020 -1.637 RESID 667 (K): CB 32.005 32.005 32.117 -0.112 RESID 667 (K): H 8.056 8.056 8.157 -0.101 RESID 668 (R): N 119.491 119.491 118.454 1.037 RESID 668 (R): HA 3.959 3.959 4.198 -0.239 RESID 668 (R): C 178.260 178.260 177.434 0.826 RESID 668 (R): CA 58.964 58.964 57.451 1.513 RESID 668 (R): CB 30.211 30.211 29.596 0.615 RESID 668 (R): H 8.218 8.218 8.154 0.064 RESID 669 (R): N 117.972 117.972 118.480 -0.508 RESID 669 (R): HA 4.170 4.170 4.070 0.100 RESID 669 (R): C 177.325 177.325 177.244 0.081 RESID 669 (R): CA 57.551 57.551 58.761 -1.210 RESID 669 (R): CB 30.109 30.109 30.243 -0.134 RESID 669 (R): H 7.793 7.793 7.450 0.343 RESID 670 (S): N 114.336 114.336 110.596 3.740 RESID 670 (S): HA 4.410 4.410 4.480 -0.070 RESID 670 (S): C 174.266 174.266 173.726 0.540 RESID 670 (S): CA 58.946 58.946 58.564 0.382 RESID 670 (S): CB 63.814 63.814 64.927 -1.113 RESID 670 (S): H 7.794 7.794 7.780 0.014 RESID 671 (R): N 122.062 122.062 120.359 1.703 RESID 671 (R): HA 4.347 4.347 3.980 0.367 RESID 671 (R): C 175.272 175.272 174.671 0.601 RESID 671 (R): CA 56.121 56.121 57.302 -1.181 RESID 671 (R): CB 30.507 30.507 27.645 2.862 RESID 671 (R): H 7.740 7.740 7.727 0.013 N HA C CA CB H RESID 588 (R): 4.466 -0.029 -0.071 0.140 -0.183 0.141 RESID 589 (K): -0.766 0.186 2.739 -0.802 1.000 0.424 RESID 590 (G): 0.690 ----- 2.682 2.240 ----- 0.820 RESID 591 (W): -0.406 0.104 2.021 0.172 -1.525 0.886 RESID 592 (H): 3.122 -1.446 ----- -0.606 -1.920 -1.586 RESID 593 (E): -2.888 -0.160 -0.095 -0.518 0.118 -0.865 RESID 594 (H): -0.504 0.288 ----- -0.803 0.460 -1.060 RESID 595 (V): 2.288 0.029 -0.327 0.855 -2.254 0.071 RESID 596 (T): -3.147 -0.078 -0.347 -1.014 0.485 -0.924 RESID 597 (Q): -5.427 -0.288 0.421 -0.699 -0.643 0.054 RESID 598 (D): -2.484 -0.080 -0.251 -0.660 -0.070 0.499 RESID 599 (L): 3.349 0.154 0.793 0.292 -0.237 -0.491 RESID 600 (R): 0.286 0.100 -0.072 0.555 0.339 0.117 RESID 601 (S): -1.902 -0.105 0.944 -0.524 -0.268 0.152 RESID 602 (H): -2.407 0.117 ----- -0.925 -1.991 -0.235 RESID 603 (L): 3.134 0.005 0.431 0.009 -1.604 0.067 RESID 604 (V): 0.411 -0.074 -0.131 0.896 0.055 0.706 RESID 605 (H): -2.049 0.005 ----- -1.649 -1.362 -0.023 RESID 606 (K): -1.245 0.266 0.003 -1.092 ----- 0.376 RESID 607 (L): 0.135 -0.074 -0.610 0.724 0.459 0.196 RESID 608 (V): -1.110 -0.195 -0.946 0.748 0.132 0.130 RESID 609 (Q): -3.159 -0.324 -1.154 -0.594 0.290 -0.348 RESID 610 (A): -2.034 -0.126 -0.771 -0.936 0.843 -0.121 RESID 611 (I): -0.427 -0.279 -1.020 0.145 0.300 0.177 RESID 612 (F): -1.911 0.180 -1.958 -2.598 -2.072 0.439 RESID 613 (P): ----- -0.025 1.823 1.118 0.752 ----- RESID 614 (T): -3.913 0.019 -0.458 -0.586 1.030 0.640 RESID 615 (P): ----- -0.664 0.324 0.545 0.186 ----- RESID 616 (D): -1.274 -0.024 -2.123 0.506 -2.359 0.274 RESID 617 (P): ----- -0.143 1.797 0.887 -0.035 ----- RESID 618 (A): -1.733 -0.211 0.539 0.585 -0.179 0.233 RESID 619 (A): -0.122 0.213 -0.641 -0.062 0.267 -0.773 RESID 620 (L): -2.665 -0.206 0.532 0.138 0.526 -0.563 RESID 621 (K): -1.250 -0.041 0.234 -0.034 0.115 -0.292 RESID 622 (D): 2.507 -0.184 1.036 0.967 1.117 -0.136 RESID 623 (R): 4.222 -0.019 0.008 -1.024 -0.781 0.320 RESID 624 (R): -0.334 -0.119 0.267 -0.457 -1.689 1.703 RESID 625 (M): 1.312 0.494 0.772 -1.967 -1.446 0.295 RESID 626 (E): -1.460 0.166 0.581 -0.689 -0.557 -0.348 RESID 627 (N): -0.592 0.054 -0.497 -0.227 -1.177 -0.978 RESID 628 (L): 4.681 -0.024 -0.591 1.167 0.222 0.281 RESID 629 (V): 0.120 -0.078 -0.412 0.355 0.601 0.204 RESID 630 (A): -2.048 0.039 1.483 0.264 0.011 -0.058 RESID 631 (Y): 1.335 0.159 0.686 0.839 0.244 0.294 RESID 632 (A): 1.160 -0.156 -0.799 0.096 1.894 0.744 RESID 633 (K): -2.522 0.014 0.904 0.621 0.670 0.973 RESID 634 (K): 3.608 0.036 -0.310 0.286 -0.113 0.248 RESID 635 (V): -0.232 0.242 1.217 -1.172 0.208 -0.049 RESID 636 (E): 0.439 -0.210 -0.370 2.267 -0.072 0.358 RESID 637 (G): -0.737 ----- 0.320 0.187 ----- -0.139 RESID 638 (D): 0.286 0.152 0.886 0.204 -1.093 0.072 RESID 639 (M): 1.776 0.158 -0.680 1.619 1.153 -0.338 RESID 640 (Y): 0.653 0.493 0.899 0.550 1.405 0.494 RESID 641 (E): -2.810 0.491 -0.829 -1.893 0.778 0.096 RESID 642 (S): -1.882 0.175 -1.242 -0.135 1.634 0.263 RESID 643 (A): 1.082 0.136 1.368 -0.186 2.259 -0.168 RESID 644 (N): 0.829 0.575 -0.140 -0.036 1.207 1.005 RESID 645 (S): -1.562 -1.205 -2.156 -0.598 -1.682 -0.536 RESID 646 (R): -2.770 -0.562 -0.220 -0.459 0.595 -0.119 RESID 647 (D): -1.140 -0.273 0.532 -0.507 -0.023 -0.340 RESID 648 (E): 0.461 -0.044 -1.180 -0.446 0.918 -0.401 RESID 649 (Y): 1.075 -0.105 -1.730 0.730 0.911 -0.920 RESID 650 (Y): -0.997 -0.023 0.724 -0.390 0.521 0.347 RESID 651 (H): -1.319 0.074 ----- -0.990 -1.838 0.387 RESID 652 (L): 1.416 -0.080 1.580 -0.494 0.109 0.954 RESID 653 (L): 2.050 -0.096 -0.779 0.238 0.450 0.235 RESID 654 (A): -0.526 0.025 0.882 0.050 0.436 -0.217 RESID 655 (E): -0.461 0.027 -0.757 -0.640 -0.199 0.085 RESID 656 (K): 1.226 -0.097 -0.951 -0.306 -0.592 0.377 RESID 657 (I): -2.519 -0.306 -1.047 0.618 -0.086 -0.218 RESID 658 (Y): -1.188 0.057 0.231 1.180 0.087 -0.124 RESID 659 (K): -1.951 -0.093 0.979 0.685 0.980 0.224 RESID 660 (I): 1.158 -0.036 -0.538 0.990 0.411 0.108 RESID 661 (Q): -0.649 0.023 1.534 0.746 -0.403 0.572 RESID 662 (K): -0.915 0.126 -0.103 -0.904 -0.548 -0.006 RESID 663 (E): 1.845 -0.018 0.350 0.535 -0.103 0.172 RESID 664 (L): -0.521 0.027 -0.390 -0.133 0.409 -0.132 RESID 665 (E): 0.539 0.045 -0.109 -0.496 -0.171 0.189 RESID 666 (E): -0.602 -0.122 0.202 -0.029 -0.627 0.412 RESID 667 (K): 0.340 0.059 0.367 -1.637 -0.112 -0.101 RESID 668 (R): 1.037 -0.239 0.826 1.513 0.615 0.064 RESID 669 (R): -0.508 0.100 0.081 -1.210 -0.134 0.343 RESID 670 (S): 3.740 -0.070 0.540 0.382 -1.113 0.014 RESID 671 (R): 1.703 0.367 0.601 -1.181 2.862 0.013 DATA CS_STAT_INFO N RMS: 2.006 ppm Count: 82 Average Difference: 0.179 +/- 2.010 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 87 Average Difference: 0.035 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 80 Average Difference: -0.114 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 85 Average Difference: 0.037 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 82 Average Difference: 0.029 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 82 Average Difference: -0.071 +/- 0.509 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 120.923 -1.171 RESID 587 (V): HA 4.098 4.098 3.923 0.175 RESID 587 (V): C 176.340 176.340 175.593 0.747 RESID 587 (V): CA 62.229 62.229 62.427 -0.198 RESID 587 (V): CB 32.782 32.782 32.641 0.141 RESID 587 (V): H 8.027 8.027 7.783 0.244 RESID 588 (R): N 125.669 125.669 123.443 2.226 RESID 588 (R): HA 4.322 4.322 4.342 -0.020 RESID 588 (R): C 176.109 176.109 175.899 0.210 RESID 588 (R): CA 56.167 56.167 56.071 0.096 RESID 588 (R): CB 30.651 30.651 30.653 -0.002 RESID 588 (R): H 8.528 8.528 8.387 0.141 RESID 589 (K): N 121.018 121.018 121.991 -0.973 RESID 589 (K): HA 4.186 4.186 4.061 0.125 RESID 589 (K): C 177.598 177.598 175.013 2.585 RESID 589 (K): CA 54.923 54.923 55.860 -0.937 RESID 589 (K): CB 32.589 32.589 31.943 0.646 RESID 589 (K): H 8.116 8.116 7.733 0.383 RESID 590 (G): N 112.531 112.531 114.615 -2.084 RESID 590 (G): C 176.465 176.465 174.144 2.321 RESID 590 (G): CA 47.196 47.196 45.079 2.117 RESID 590 (G): H 8.669 8.669 7.979 0.690 RESID 591 (W): N 119.435 119.435 122.663 -3.228 RESID 591 (W): HA 4.505 4.505 3.954 0.551 RESID 591 (W): C 178.177 178.177 177.075 1.102 RESID 591 (W): CA 58.128 58.128 58.644 -0.516 RESID 591 (W): CB 27.754 27.754 28.787 -1.033 RESID 591 (W): H 8.026 8.026 7.658 0.368 RESID 592 (H): N 119.340 119.340 115.335 4.005 RESID 592 (H): HA 3.501 3.501 4.526 -1.025 RESID 592 (H): CA 56.278 56.278 57.963 -1.685 RESID 592 (H): CB 28.484 28.484 29.642 -1.158 RESID 592 (H): H 7.165 7.165 8.179 -1.014 RESID 593 (E): N 116.536 116.536 117.387 -0.851 RESID 593 (E): HA 3.980 3.980 4.291 -0.311 RESID 593 (E): C 176.675 176.675 177.448 -0.773 RESID 593 (E): CA 58.108 58.108 57.280 0.828 RESID 593 (E): CB 29.180 29.180 30.135 -0.955 RESID 593 (E): H 7.726 7.726 7.647 0.079 RESID 594 (H): N 112.885 112.885 113.294 -0.409 RESID 594 (H): HA 4.950 4.950 4.996 -0.046 RESID 594 (H): CA 54.264 54.264 55.067 -0.803 RESID 594 (H): CB 29.182 29.182 31.134 -1.952 RESID 594 (H): H 7.530 7.530 7.643 -0.113 RESID 595 (V): N 120.678 120.678 121.005 -0.327 RESID 595 (V): HA 4.500 4.500 4.486 0.014 RESID 595 (V): C 174.593 174.593 174.683 -0.090 RESID 595 (V): CA 62.043 62.043 61.411 0.632 RESID 595 (V): CB 33.362 33.362 35.439 -2.077 RESID 595 (V): H 7.492 7.492 7.924 -0.432 RESID 596 (T): N 115.525 115.525 118.573 -3.048 RESID 596 (T): HA 4.494 4.494 4.653 -0.159 RESID 596 (T): C 175.419 175.419 175.695 -0.276 RESID 596 (T): CA 60.001 60.001 59.967 0.034 RESID 596 (T): CB 71.072 71.072 70.641 0.431 RESID 596 (T): H 7.583 7.583 8.184 -0.601 RESID 597 (Q): N 120.346 120.346 125.564 -5.218 RESID 597 (Q): HA 3.818 3.818 4.033 -0.215 RESID 597 (Q): C 178.079 178.079 177.419 0.660 RESID 597 (Q): CA 58.754 58.754 59.276 -0.522 RESID 597 (Q): CB 28.012 28.012 28.575 -0.563 RESID 597 (Q): H 8.929 8.929 8.957 -0.028 RESID 598 (D): N 117.842 117.842 119.594 -1.752 RESID 598 (D): HA 4.340 4.340 4.396 -0.056 RESID 598 (D): C 178.494 178.494 178.297 0.197 RESID 598 (D): CA 56.893 56.893 57.004 -0.111 RESID 598 (D): CB 40.534 40.534 40.693 -0.159 RESID 598 (D): H 8.382 8.382 7.718 0.664 RESID 599 (L): N 123.174 123.174 120.649 2.525 RESID 599 (L): HA 4.243 4.243 3.911 0.332 RESID 599 (L): C 179.129 179.129 178.392 0.737 RESID 599 (L): CA 58.443 58.443 58.121 0.322 RESID 599 (L): CB 41.634 41.634 41.839 -0.205 RESID 599 (L): H 7.671 7.671 7.420 0.251 RESID 600 (R): N 118.132 118.132 118.003 0.129 RESID 600 (R): HA 4.322 4.322 3.857 0.465 RESID 600 (R): C 179.103 179.103 178.795 0.308 RESID 600 (R): CA 60.396 60.396 59.953 0.443 RESID 600 (R): CB 30.520 30.520 30.041 0.479 RESID 600 (R): H 7.768 7.768 7.693 0.075 RESID 601 (S): N 112.865 112.865 114.402 -1.537 RESID 601 (S): HA 4.134 4.134 3.961 0.173 RESID 601 (S): C 177.665 177.665 176.165 1.500 RESID 601 (S): CA 61.534 61.534 61.765 -0.231 RESID 601 (S): CB 62.758 62.758 62.779 -0.021 RESID 601 (S): H 8.501 8.501 7.682 0.819 RESID 602 (H): N 121.543 121.543 123.602 -2.059 RESID 602 (H): HA 4.493 4.493 4.346 0.147 RESID 602 (H): CA 58.909 58.909 60.179 -1.270 RESID 602 (H): CB 28.089 28.089 30.078 -1.988 RESID 602 (H): H 8.098 8.098 8.343 -0.245 RESID 603 (L): N 122.394 122.394 119.036 3.358 RESID 603 (L): HA 4.028 4.028 3.931 0.097 RESID 603 (L): C 179.275 179.275 178.896 0.379 RESID 603 (L): CA 58.097 58.097 57.965 0.133 RESID 603 (L): CB 40.222 40.222 41.534 -1.312 RESID 603 (L): H 8.293 8.293 8.275 0.018 RESID 604 (V): N 120.325 120.325 120.170 0.155 RESID 604 (V): HA 3.428 3.428 3.463 -0.035 RESID 604 (V): C 178.026 178.026 177.999 0.027 RESID 604 (V): CA 67.892 67.892 67.405 0.487 RESID 604 (V): CB 31.603 31.603 31.240 0.363 RESID 604 (V): H 8.409 8.409 8.005 0.404 RESID 605 (H): N 116.275 116.275 117.981 -1.706 RESID 605 (H): HA 4.252 4.252 4.138 0.114 RESID 605 (H): CA 59.091 59.091 59.565 -0.474 RESID 605 (H): CB 27.880 27.880 29.398 -1.518 RESID 605 (H): H 7.908 7.908 7.835 0.073 RESID 606 (K): N 119.506 119.506 120.814 -1.308 RESID 606 (K): HA 4.273 4.273 4.001 0.272 RESID 606 (K): C 178.947 178.947 178.787 0.160 RESID 606 (K): CA 58.804 58.804 59.502 -0.698 RESID 606 (K): H 8.092 8.092 7.907 0.185 RESID 607 (L): N 121.321 121.321 120.891 0.430 RESID 607 (L): HA 3.958 3.958 4.010 -0.052 RESID 607 (L): C 177.899 177.899 178.431 -0.532 RESID 607 (L): CA 58.826 58.826 57.940 0.886 RESID 607 (L): CB 42.523 42.523 42.145 0.378 RESID 607 (L): H 7.994 7.994 8.252 -0.258 RESID 608 (V): N 118.191 118.191 119.360 -1.169 RESID 608 (V): HA 3.347 3.347 3.596 -0.249 RESID 608 (V): C 177.033 177.033 178.200 -1.167 RESID 608 (V): CA 67.943 67.943 66.752 1.191 RESID 608 (V): CB 31.652 31.652 31.081 0.572 RESID 608 (V): H 8.036 8.036 8.317 -0.281 RESID 609 (Q): N 116.772 116.772 119.857 -3.085 RESID 609 (Q): HA 3.888 3.888 4.164 -0.276 RESID 609 (Q): C 176.992 176.992 177.673 -0.681 RESID 609 (Q): CA 58.108 58.108 58.663 -0.555 RESID 609 (Q): CB 29.153 29.153 28.704 0.449 RESID 609 (Q): H 8.108 8.108 8.408 -0.300 RESID 610 (A): N 119.316 119.316 120.984 -1.668 RESID 610 (A): HA 4.033 4.033 4.194 -0.161 RESID 610 (A): C 178.498 178.498 179.264 -0.766 RESID 610 (A): CA 53.778 53.778 54.475 -0.697 RESID 610 (A): CB 19.392 19.392 18.772 0.620 RESID 610 (A): H 7.756 7.756 7.616 0.140 RESID 611 (I): N 115.839 115.839 116.541 -0.702 RESID 611 (I): HA 3.675 3.675 3.986 -0.311 RESID 611 (I): C 174.299 174.299 176.776 -2.477 RESID 611 (I): CA 63.725 63.725 63.953 -0.228 RESID 611 (I): CB 39.306 39.306 38.972 0.334 RESID 611 (I): H 7.498 7.498 7.707 -0.209 RESID 612 (F): N 116.531 116.531 119.472 -2.941 RESID 612 (F): HA 5.096 5.096 4.995 0.101 RESID 612 (F): C 171.610 171.610 173.391 -1.781 RESID 612 (F): CA 51.716 51.716 54.833 -3.117 RESID 612 (F): CB 39.682 39.682 41.027 -1.345 RESID 612 (F): H 8.235 8.235 8.003 0.232 RESID 613 (P): HA 4.573 4.573 4.464 0.109 RESID 613 (P): C 178.269 178.269 175.877 2.392 RESID 613 (P): CA 64.778 64.778 63.607 1.171 RESID 613 (P): CB 32.444 32.444 31.859 0.585 RESID 614 (T): N 109.561 109.561 111.935 -2.374 RESID 614 (T): HA 4.470 4.470 4.589 -0.119 RESID 614 (T): C 172.048 172.048 172.745 -0.697 RESID 614 (T): CA 58.106 58.106 58.221 -0.115 RESID 614 (T): CB 69.549 69.549 68.932 0.617 RESID 614 (T): H 8.025 8.025 6.860 1.165 RESID 615 (P): HA 3.990 3.990 4.456 -0.466 RESID 615 (P): C 176.462 176.462 175.912 0.550 RESID 615 (P): CA 62.692 62.692 62.317 0.375 RESID 615 (P): CB 31.302 31.302 30.223 1.079 RESID 616 (D): N 122.743 122.743 122.746 -0.003 RESID 616 (D): HA 4.753 4.753 4.651 0.102 RESID 616 (D): C 174.226 174.226 176.889 -2.663 RESID 616 (D): CA 51.858 51.858 52.192 -0.334 RESID 616 (D): CB 39.930 39.930 43.014 -3.084 RESID 616 (D): H 8.145 8.145 7.924 0.221 RESID 617 (P): HA 4.110 4.110 4.232 -0.122 RESID 617 (P): C 178.885 178.885 177.750 1.135 RESID 617 (P): CA 66.015 66.015 65.230 0.785 RESID 617 (P): CB 31.934 31.934 32.031 -0.097 RESID 618 (A): N 118.548 118.548 120.274 -1.726 RESID 618 (A): HA 4.083 4.083 4.162 -0.079 RESID 618 (A): C 180.518 180.518 180.089 0.429 RESID 618 (A): CA 54.722 54.722 54.503 0.219 RESID 618 (A): CB 18.191 18.191 18.052 0.139 RESID 618 (A): H 8.093 8.093 7.813 0.280 RESID 619 (A): N 122.623 122.623 122.748 -0.125 RESID 619 (A): HA 4.325 4.325 4.124 0.201 RESID 619 (A): C 179.318 179.318 179.865 -0.547 RESID 619 (A): CA 54.685 54.685 54.682 0.003 RESID 619 (A): CB 18.655 18.655 18.517 0.138 RESID 619 (A): H 8.039 8.039 8.027 0.012 RESID 620 (L): N 114.041 114.041 117.015 -2.974 RESID 620 (L): HA 4.047 4.047 4.200 -0.153 RESID 620 (L): C 178.288 178.288 177.677 0.611 RESID 620 (L): CA 57.139 57.139 57.438 -0.299 RESID 620 (L): CB 42.147 42.147 41.463 0.684 RESID 620 (L): H 7.606 7.606 8.474 -0.868 RESID 621 (K): N 115.255 115.255 115.916 -0.661 RESID 621 (K): HA 4.337 4.337 4.358 -0.021 RESID 621 (K): C 175.867 175.867 175.892 -0.025 RESID 621 (K): CA 55.453 55.453 55.561 -0.108 RESID 621 (K): CB 32.881 32.881 32.522 0.359 RESID 621 (K): H 7.272 7.272 7.445 -0.173 RESID 622 (D): N 123.382 123.382 120.758 2.624 RESID 622 (D): HA 4.493 4.493 4.661 -0.168 RESID 622 (D): C 178.117 178.117 176.810 1.307 RESID 622 (D): CA 53.884 53.884 53.528 0.356 RESID 622 (D): CB 43.987 43.987 42.843 1.145 RESID 622 (D): H 7.454 7.454 7.835 -0.381 RESID 623 (R): N 130.356 130.356 124.786 5.570 RESID 623 (R): HA 4.087 4.087 4.042 0.045 RESID 623 (R): C 178.321 178.321 178.386 -0.065 RESID 623 (R): CA 58.789 58.789 57.814 0.975 RESID 623 (R): CB 29.511 29.511 29.810 -0.299 RESID 623 (R): H 9.107 9.107 8.791 0.316 RESID 624 (R): N 119.125 119.125 118.835 0.290 RESID 624 (R): HA 3.834 3.834 4.221 -0.387 RESID 624 (R): C 178.521 178.521 178.517 0.004 RESID 624 (R): CA 58.679 58.679 59.146 -0.467 RESID 624 (R): CB 28.099 28.099 29.917 -1.818 RESID 624 (R): H 9.582 9.582 8.474 1.108 RESID 625 (M): N 120.202 120.202 118.528 1.674 RESID 625 (M): HA 4.527 4.527 4.108 0.419 RESID 625 (M): C 178.749 178.749 177.451 1.298 RESID 625 (M): CA 56.796 56.796 59.162 -2.366 RESID 625 (M): CB 30.890 30.890 32.096 -1.206 RESID 625 (M): H 7.953 7.953 7.951 0.002 RESID 626 (E): N 117.897 117.897 118.988 -1.091 RESID 626 (E): HA 4.060 4.060 3.967 0.093 RESID 626 (E): C 179.640 179.640 178.984 0.656 RESID 626 (E): CA 58.980 58.980 59.868 -0.888 RESID 626 (E): CB 28.532 28.532 28.950 -0.418 RESID 626 (E): H 7.431 7.431 7.714 -0.283 RESID 627 (N): N 117.950 117.950 117.968 -0.018 RESID 627 (N): HA 4.489 4.489 4.439 0.050 RESID 627 (N): C 177.540 177.540 178.059 -0.519 RESID 627 (N): CA 55.798 55.798 55.921 -0.123 RESID 627 (N): CB 37.504 37.504 38.383 -0.879 RESID 627 (N): H 7.442 7.442 7.653 -0.211 RESID 628 (L): N 124.396 124.396 120.044 4.352 RESID 628 (L): HA 4.189 4.189 4.276 -0.087 RESID 628 (L): C 177.838 177.838 178.345 -0.507 RESID 628 (L): CA 59.342 59.342 58.346 0.996 RESID 628 (L): CB 41.701 41.701 41.413 0.288 RESID 628 (L): H 7.873 7.873 7.494 0.379 RESID 629 (V): N 120.503 120.503 120.551 -0.048 RESID 629 (V): HA 3.483 3.483 3.605 -0.122 RESID 629 (V): C 177.552 177.552 178.260 -0.708 RESID 629 (V): CA 67.225 67.225 66.458 0.767 RESID 629 (V): CB 31.687 31.687 30.586 1.101 RESID 629 (V): H 8.246 8.246 8.477 -0.231 RESID 630 (A): N 120.687 120.687 123.181 -2.494 RESID 630 (A): HA 4.032 4.032 4.008 0.024 RESID 630 (A): C 180.849 180.849 179.249 1.600 RESID 630 (A): CA 55.414 55.414 55.267 0.147 RESID 630 (A): CB 18.092 18.092 18.385 -0.293 RESID 630 (A): H 8.159 8.159 8.327 -0.168 RESID 631 (Y): N 121.083 121.083 120.542 0.541 RESID 631 (Y): HA 4.239 4.239 4.061 0.178 RESID 631 (Y): C 177.591 177.591 177.306 0.285 RESID 631 (Y): CA 61.311 61.311 60.614 0.697 RESID 631 (Y): CB 38.219 38.219 38.288 -0.069 RESID 631 (Y): H 8.102 8.102 8.209 -0.107 RESID 632 (A): N 122.444 122.444 121.616 0.828 RESID 632 (A): HA 3.682 3.682 3.730 -0.048 RESID 632 (A): C 179.014 179.014 179.496 -0.482 RESID 632 (A): CA 55.342 55.342 55.225 0.117 RESID 632 (A): CB 19.824 19.824 18.019 1.805 RESID 632 (A): H 8.292 8.292 8.445 -0.153 RESID 633 (K): N 115.912 115.912 118.443 -2.531 RESID 633 (K): HA 4.010 4.010 4.016 -0.006 RESID 633 (K): C 180.004 180.004 178.837 1.167 RESID 633 (K): CA 59.704 59.704 58.931 0.772 RESID 633 (K): CB 32.667 32.667 32.136 0.531 RESID 633 (K): H 8.548 8.548 8.104 0.444 RESID 634 (K): N 123.870 123.870 120.096 3.774 RESID 634 (K): HA 4.012 4.012 4.029 -0.017 RESID 634 (K): C 178.603 178.603 178.668 -0.065 RESID 634 (K): CA 59.102 59.102 58.816 0.286 RESID 634 (K): CB 31.789 31.789 31.721 0.068 RESID 634 (K): H 7.943 7.943 7.896 0.047 RESID 635 (V): N 119.215 119.215 118.878 0.337 RESID 635 (V): HA 3.676 3.676 3.503 0.173 RESID 635 (V): C 178.574 178.574 177.398 1.176 RESID 635 (V): CA 66.100 66.100 66.591 -0.491 RESID 635 (V): CB 31.611 31.611 30.865 0.746 RESID 635 (V): H 8.165 8.165 7.881 0.284 RESID 636 (E): N 120.094 120.094 120.109 -0.015 RESID 636 (E): HA 3.862 3.862 3.998 -0.136 RESID 636 (E): C 178.666 178.666 179.322 -0.656 RESID 636 (E): CA 61.689 61.689 59.402 2.287 RESID 636 (E): CB 28.719 28.719 28.747 -0.028 RESID 636 (E): H 8.331 8.331 8.246 0.085 RESID 637 (G): N 106.839 106.839 108.302 -1.463 RESID 637 (G): C 176.614 176.614 175.746 0.868 RESID 637 (G): CA 47.337 47.337 46.737 0.600 RESID 637 (G): H 8.145 8.145 7.868 0.277 RESID 638 (D): N 122.731 122.731 123.176 -0.445 RESID 638 (D): HA 4.543 4.543 4.401 0.142 RESID 638 (D): C 180.109 180.109 178.617 1.492 RESID 638 (D): CA 56.894 56.894 56.964 -0.070 RESID 638 (D): CB 40.088 40.088 41.137 -1.049 RESID 638 (D): H 8.338 8.338 8.047 0.291 RESID 639 (M): N 121.055 121.055 117.773 3.282 RESID 639 (M): HA 4.389 4.389 4.114 0.275 RESID 639 (M): C 177.737 177.737 177.961 -0.224 RESID 639 (M): CA 58.675 58.675 56.369 2.306 RESID 639 (M): CB 32.530 32.530 31.219 1.311 RESID 639 (M): H 8.193 8.193 8.376 -0.183 RESID 640 (Y): N 121.235 121.235 119.922 1.313 RESID 640 (Y): HA 4.298 4.298 3.374 0.924 RESID 640 (Y): C 178.311 178.311 175.742 2.569 RESID 640 (Y): CA 61.907 61.907 60.784 1.123 RESID 640 (Y): CB 38.950 38.950 37.612 1.338 RESID 640 (Y): H 9.328 9.328 7.796 1.532 RESID 641 (E): N 115.098 115.098 116.443 -1.345 RESID 641 (E): HA 4.366 4.366 3.653 0.713 RESID 641 (E): C 178.006 178.006 178.710 -0.704 RESID 641 (E): CA 57.446 57.446 58.718 -1.272 RESID 641 (E): CB 29.702 29.702 29.429 0.273 RESID 641 (E): H 8.079 8.079 7.482 0.597 RESID 642 (S): N 112.869 112.869 116.337 -3.468 RESID 642 (S): HA 4.394 4.394 4.232 0.162 RESID 642 (S): C 175.251 175.251 176.580 -1.329 RESID 642 (S): CA 60.175 60.175 60.755 -0.580 RESID 642 (S): CB 64.388 64.388 62.936 1.452 RESID 642 (S): H 7.968 7.968 7.395 0.573 RESID 643 (A): N 123.763 123.763 123.306 0.457 RESID 643 (A): HA 4.227 4.227 3.864 0.363 RESID 643 (A): C 177.897 177.897 176.506 1.391 RESID 643 (A): CA 52.599 52.599 52.706 -0.107 RESID 643 (A): CB 19.692 19.692 16.350 3.342 RESID 643 (A): H 8.096 8.096 8.196 -0.100 RESID 644 (N): N 117.176 117.176 115.073 2.103 RESID 644 (N): HA 5.110 5.110 5.031 0.079 RESID 644 (N): C 173.978 173.978 174.937 -0.959 RESID 644 (N): CA 53.354 53.354 54.566 -1.212 RESID 644 (N): CB 40.219 40.219 39.373 0.846 RESID 644 (N): H 9.102 9.102 8.337 0.765 RESID 645 (S): N 111.225 111.225 114.085 -2.860 RESID 645 (S): HA 3.632 3.632 4.891 -1.259 RESID 645 (S): C 171.965 171.965 174.312 -2.347 RESID 645 (S): CA 56.522 56.522 57.648 -1.126 RESID 645 (S): CB 64.968 64.968 66.261 -1.293 RESID 645 (S): H 6.865 6.865 7.494 -0.629 RESID 646 (R): N 121.944 121.944 125.009 -3.065 RESID 646 (R): HA 3.186 3.186 4.187 -1.001 RESID 646 (R): C 177.709 177.709 178.172 -0.463 RESID 646 (R): CA 59.031 59.031 60.454 -1.423 RESID 646 (R): CB 30.253 30.253 29.928 0.325 RESID 646 (R): H 8.685 8.685 9.015 -0.330 RESID 647 (D): N 116.817 116.817 117.739 -0.922 RESID 647 (D): HA 4.295 4.295 4.522 -0.227 RESID 647 (D): C 178.860 178.860 178.494 0.366 RESID 647 (D): CA 57.125 57.125 57.850 -0.725 RESID 647 (D): CB 40.289 40.289 40.291 -0.002 RESID 647 (D): H 8.119 8.119 8.592 -0.473 RESID 648 (E): N 121.231 121.231 120.492 0.739 RESID 648 (E): HA 3.990 3.990 4.120 -0.130 RESID 648 (E): C 177.064 177.064 178.354 -1.290 RESID 648 (E): CA 59.262 59.262 59.543 -0.281 RESID 648 (E): CB 30.138 30.138 29.308 0.830 RESID 648 (E): H 7.799 7.799 8.298 -0.499 RESID 649 (Y): N 122.045 122.045 120.980 1.065 RESID 649 (Y): HA 3.999 3.999 4.114 -0.115 RESID 649 (Y): C 176.140 176.140 177.976 -1.836 RESID 649 (Y): CA 60.669 60.669 59.865 0.804 RESID 649 (Y): CB 38.957 38.957 38.143 0.814 RESID 649 (Y): H 7.338 7.338 8.281 -0.943 RESID 650 (Y): N 115.581 115.581 117.138 -1.557 RESID 650 (Y): HA 3.999 3.999 4.103 -0.104 RESID 650 (Y): C 179.058 179.058 178.282 0.776 RESID 650 (Y): CA 60.493 60.493 62.709 -2.216 RESID 650 (Y): CB 37.642 37.642 38.026 -0.384 RESID 650 (Y): H 8.072 8.072 8.289 -0.217 RESID 651 (H): N 118.435 118.435 120.031 -1.596 RESID 651 (H): HA 4.313 4.313 4.250 0.063 RESID 651 (H): CA 59.303 59.303 60.418 -1.115 RESID 651 (H): CB 28.256 28.256 30.327 -2.071 RESID 651 (H): H 8.311 8.311 8.047 0.264 RESID 652 (L): N 121.135 121.135 119.398 1.737 RESID 652 (L): HA 3.993 3.993 3.936 0.057 RESID 652 (L): C 180.822 180.822 179.528 1.294 RESID 652 (L): CA 57.893 57.893 58.155 -0.262 RESID 652 (L): CB 42.037 42.037 41.987 0.050 RESID 652 (L): H 9.141 9.141 8.208 0.933 RESID 653 (L): N 120.947 120.947 118.972 1.975 RESID 653 (L): HA 3.833 3.833 3.901 -0.068 RESID 653 (L): C 178.085 178.085 178.918 -0.833 RESID 653 (L): CA 58.338 58.338 57.981 0.357 RESID 653 (L): CB 41.886 41.886 41.495 0.391 RESID 653 (L): H 7.769 7.769 7.607 0.162 RESID 654 (A): N 120.863 120.863 121.267 -0.404 RESID 654 (A): HA 3.884 3.884 3.918 -0.034 RESID 654 (A): C 180.274 180.274 179.402 0.872 RESID 654 (A): CA 55.356 55.356 55.319 0.037 RESID 654 (A): CB 18.190 18.190 17.868 0.322 RESID 654 (A): H 8.111 8.111 8.514 -0.403 RESID 655 (E): N 118.047 118.047 118.997 -0.950 RESID 655 (E): HA 4.018 4.018 3.883 0.135 RESID 655 (E): C 178.311 178.311 178.369 -0.058 RESID 655 (E): CA 59.079 59.079 59.668 -0.589 RESID 655 (E): CB 29.414 29.414 29.273 0.141 RESID 655 (E): H 8.363 8.363 8.005 0.358 RESID 656 (K): N 120.122 120.122 119.712 0.410 RESID 656 (K): HA 4.050 4.050 4.098 -0.048 RESID 656 (K): C 178.388 178.388 179.240 -0.852 RESID 656 (K): CA 58.129 58.129 59.391 -1.262 RESID 656 (K): CB 31.410 31.410 32.370 -0.960 RESID 656 (K): H 7.852 7.852 7.415 0.437 RESID 657 (I): N 118.294 118.294 119.654 -1.360 RESID 657 (I): HA 3.391 3.391 3.723 -0.332 RESID 657 (I): C 177.061 177.061 178.085 -1.024 RESID 657 (I): CA 66.526 66.526 65.376 1.150 RESID 657 (I): CB 37.900 37.900 38.084 -0.184 RESID 657 (I): H 8.199 8.199 7.995 0.204 RESID 658 (Y): N 119.430 119.430 120.458 -1.028 RESID 658 (Y): HA 4.303 4.303 4.082 0.221 RESID 658 (Y): C 177.869 177.869 177.564 0.305 RESID 658 (Y): CA 60.869 60.869 61.032 -0.164 RESID 658 (Y): CB 38.205 38.205 38.265 -0.060 RESID 658 (Y): H 8.066 8.066 8.383 -0.317 RESID 659 (K): N 118.321 118.321 119.338 -1.017 RESID 659 (K): HA 3.814 3.814 3.862 -0.048 RESID 659 (K): C 180.019 180.019 179.164 0.855 RESID 659 (K): CA 59.860 59.860 58.808 1.052 RESID 659 (K): CB 32.691 32.691 31.712 0.979 RESID 659 (K): H 8.309 8.309 8.298 0.011 RESID 660 (I): N 121.103 121.103 119.744 1.359 RESID 660 (I): HA 3.586 3.586 3.707 -0.121 RESID 660 (I): C 177.404 177.404 177.456 -0.052 RESID 660 (I): CA 66.076 66.076 65.477 0.599 RESID 660 (I): CB 38.384 38.384 37.882 0.502 RESID 660 (I): H 8.546 8.546 8.098 0.448 RESID 661 (Q): N 118.093 118.093 118.184 -0.091 RESID 661 (Q): HA 3.931 3.931 3.894 0.037 RESID 661 (Q): C 179.682 179.682 178.206 1.476 RESID 661 (Q): CA 59.868 59.868 59.074 0.794 RESID 661 (Q): CB 28.061 28.061 28.274 -0.213 RESID 661 (Q): H 8.554 8.554 7.607 0.947 RESID 662 (K): N 119.532 119.532 120.882 -1.350 RESID 662 (K): HA 3.961 3.961 3.900 0.061 RESID 662 (K): C 178.745 178.745 178.848 -0.103 RESID 662 (K): CA 58.521 58.521 58.903 -0.382 RESID 662 (K): CB 31.622 31.622 31.852 -0.230 RESID 662 (K): H 8.110 8.110 7.746 0.364 RESID 663 (E): N 121.313 121.313 120.125 1.188 RESID 663 (E): HA 4.021 4.021 3.995 0.026 RESID 663 (E): C 179.429 179.429 179.119 0.310 RESID 663 (E): CA 59.493 59.493 59.537 -0.044 RESID 663 (E): CB 29.164 29.164 29.652 -0.488 RESID 663 (E): H 8.011 8.011 8.167 -0.156 RESID 664 (L): N 119.460 119.460 119.562 -0.102 RESID 664 (L): HA 3.918 3.918 3.901 0.017 RESID 664 (L): C 178.785 178.785 179.167 -0.382 RESID 664 (L): CA 58.174 58.174 57.888 0.286 RESID 664 (L): CB 41.905 41.905 41.592 0.313 RESID 664 (L): H 8.342 8.342 8.517 -0.175 RESID 665 (E): N 118.822 118.822 119.136 -0.314 RESID 665 (E): HA 3.973 3.973 3.968 0.005 RESID 665 (E): C 179.161 179.161 178.922 0.239 RESID 665 (E): CA 58.815 58.815 59.348 -0.533 RESID 665 (E): CB 29.133 29.133 29.204 -0.071 RESID 665 (E): H 8.018 8.018 7.857 0.161 RESID 666 (E): N 118.722 118.722 118.864 -0.142 RESID 666 (E): HA 3.972 3.972 4.003 -0.031 RESID 666 (E): C 179.536 179.536 179.342 0.194 RESID 666 (E): CA 58.910 58.910 59.047 -0.137 RESID 666 (E): CB 28.881 28.881 29.064 -0.183 RESID 666 (E): H 8.014 8.014 8.161 -0.147 RESID 667 (K): N 119.177 119.177 118.849 0.328 RESID 667 (K): HA 4.141 4.141 4.035 0.106 RESID 667 (K): C 179.425 179.425 179.418 0.007 RESID 667 (K): CA 57.383 57.383 58.743 -1.360 RESID 667 (K): CB 32.005 32.005 31.907 0.098 RESID 667 (K): H 8.056 8.056 8.488 -0.432 RESID 668 (R): N 119.491 119.491 118.979 0.512 RESID 668 (R): HA 3.959 3.959 4.180 -0.221 RESID 668 (R): C 178.260 178.260 177.711 0.549 RESID 668 (R): CA 58.964 58.964 58.102 0.862 RESID 668 (R): CB 30.211 30.211 30.411 -0.200 RESID 668 (R): H 8.218 8.218 7.458 0.760 RESID 669 (R): N 117.972 117.972 117.925 0.047 RESID 669 (R): HA 4.170 4.170 4.172 -0.002 RESID 669 (R): C 177.325 177.325 177.921 -0.596 RESID 669 (R): CA 57.551 57.551 58.003 -0.452 RESID 669 (R): CB 30.109 30.109 30.173 -0.064 RESID 669 (R): H 7.793 7.793 8.081 -0.288 RESID 670 (S): N 114.336 114.336 113.117 1.219 RESID 670 (S): HA 4.410 4.410 4.266 0.144 RESID 670 (S): C 174.266 174.266 175.338 -1.072 RESID 670 (S): CA 58.946 58.946 60.518 -1.572 RESID 670 (S): CB 63.814 63.814 63.531 0.283 RESID 670 (S): H 7.794 7.794 8.174 -0.380 RESID 671 (R): N 122.062 122.062 123.965 -1.903 RESID 671 (R): HA 4.347 4.347 4.248 0.099 RESID 671 (R): C 175.272 175.272 175.268 0.004 RESID 671 (R): CA 56.121 56.121 56.056 0.065 RESID 671 (R): CB 30.507 30.507 29.490 1.017 RESID 671 (R): H 7.740 7.740 7.546 0.194 N HA C CA CB H RESID 588 (R): 2.226 -0.020 0.210 0.096 -0.002 0.141 RESID 589 (K): -0.973 0.125 2.585 -0.937 0.646 0.383 RESID 590 (G): -2.084 ----- 2.321 2.117 ----- 0.690 RESID 591 (W): -3.228 0.551 1.102 -0.516 -1.033 0.368 RESID 592 (H): 4.005 -1.025 ----- -1.685 -1.158 -1.014 RESID 593 (E): -0.851 -0.311 -0.773 0.828 -0.955 0.079 RESID 594 (H): -0.409 -0.046 ----- -0.803 -1.952 -0.113 RESID 595 (V): -0.327 0.014 -0.090 0.632 -2.077 -0.432 RESID 596 (T): -3.048 -0.159 -0.276 0.034 0.431 -0.601 RESID 597 (Q): -5.218 -0.215 0.660 -0.522 -0.563 -0.028 RESID 598 (D): -1.752 -0.056 0.197 -0.111 -0.159 0.664 RESID 599 (L): 2.525 0.332 0.737 0.322 -0.205 0.251 RESID 600 (R): 0.129 0.465 0.308 0.443 0.479 0.075 RESID 601 (S): -1.537 0.173 1.500 -0.231 -0.021 0.819 RESID 602 (H): -2.059 0.147 ----- -1.270 -1.988 -0.245 RESID 603 (L): 3.358 0.097 0.379 0.133 -1.312 0.018 RESID 604 (V): 0.155 -0.035 0.027 0.487 0.363 0.404 RESID 605 (H): -1.706 0.114 ----- -0.474 -1.518 0.073 RESID 606 (K): -1.308 0.272 0.160 -0.698 ----- 0.185 RESID 607 (L): 0.430 -0.052 -0.532 0.886 0.378 -0.258 RESID 608 (V): -1.169 -0.249 -1.167 1.191 0.572 -0.281 RESID 609 (Q): -3.085 -0.276 -0.681 -0.555 0.449 -0.300 RESID 610 (A): -1.668 -0.161 -0.766 -0.697 0.620 0.140 RESID 611 (I): -0.702 -0.311 -2.477 -0.228 0.334 -0.209 RESID 612 (F): -2.941 0.101 -1.781 -3.117 -1.345 0.232 RESID 613 (P): ----- 0.109 2.392 1.171 0.585 ----- RESID 614 (T): -2.374 -0.119 -0.697 -0.115 0.617 1.165 RESID 615 (P): ----- -0.466 0.550 0.375 1.079 ----- RESID 616 (D): -0.003 0.102 -2.663 -0.334 -3.084 0.221 RESID 617 (P): ----- -0.122 1.135 0.785 -0.097 ----- RESID 618 (A): -1.726 -0.079 0.429 0.219 0.139 0.280 RESID 619 (A): -0.125 0.201 -0.547 0.003 0.138 0.012 RESID 620 (L): -2.974 -0.153 0.611 -0.299 0.684 -0.868 RESID 621 (K): -0.661 -0.021 -0.025 -0.108 0.359 -0.173 RESID 622 (D): 2.624 -0.168 1.307 0.356 1.145 -0.381 RESID 623 (R): 5.570 0.045 -0.065 0.975 -0.299 0.316 RESID 624 (R): 0.290 -0.387 0.004 -0.467 -1.818 1.108 RESID 625 (M): 1.674 0.419 1.298 -2.366 -1.206 0.002 RESID 626 (E): -1.091 0.093 0.656 -0.888 -0.418 -0.283 RESID 627 (N): -0.018 0.050 -0.519 -0.123 -0.879 -0.211 RESID 628 (L): 4.352 -0.087 -0.507 0.996 0.288 0.379 RESID 629 (V): -0.048 -0.122 -0.708 0.767 1.101 -0.231 RESID 630 (A): -2.494 0.024 1.600 0.147 -0.293 -0.168 RESID 631 (Y): 0.541 0.178 0.285 0.697 -0.069 -0.107 RESID 632 (A): 0.828 -0.048 -0.482 0.117 1.805 -0.153 RESID 633 (K): -2.531 -0.006 1.167 0.772 0.531 0.444 RESID 634 (K): 3.774 -0.017 -0.065 0.286 0.068 0.047 RESID 635 (V): 0.337 0.173 1.176 -0.491 0.746 0.284 RESID 636 (E): -0.015 -0.136 -0.656 2.287 -0.028 0.085 RESID 637 (G): -1.463 ----- 0.868 0.600 ----- 0.277 RESID 638 (D): -0.445 0.142 1.492 -0.070 -1.049 0.291 RESID 639 (M): 3.282 0.275 -0.224 2.306 1.311 -0.183 RESID 640 (Y): 1.313 0.924 2.569 1.123 1.338 1.532 RESID 641 (E): -1.345 0.713 -0.704 -1.272 0.273 0.597 RESID 642 (S): -3.468 0.162 -1.329 -0.580 1.452 0.573 RESID 643 (A): 0.457 0.363 1.391 -0.107 3.342 -0.100 RESID 644 (N): 2.103 0.079 -0.959 -1.212 0.846 0.765 RESID 645 (S): -2.860 -1.259 -2.347 -1.126 -1.293 -0.629 RESID 646 (R): -3.065 -1.001 -0.463 -1.423 0.325 -0.330 RESID 647 (D): -0.922 -0.227 0.366 -0.725 -0.002 -0.473 RESID 648 (E): 0.739 -0.130 -1.290 -0.281 0.830 -0.499 RESID 649 (Y): 1.065 -0.115 -1.836 0.804 0.814 -0.943 RESID 650 (Y): -1.557 -0.104 0.776 -2.216 -0.384 -0.217 RESID 651 (H): -1.596 0.063 ----- -1.115 -2.071 0.264 RESID 652 (L): 1.737 0.057 1.294 -0.262 0.050 0.933 RESID 653 (L): 1.975 -0.068 -0.833 0.357 0.391 0.162 RESID 654 (A): -0.404 -0.034 0.872 0.037 0.322 -0.403 RESID 655 (E): -0.950 0.135 -0.058 -0.589 0.141 0.358 RESID 656 (K): 0.410 -0.048 -0.852 -1.262 -0.960 0.437 RESID 657 (I): -1.360 -0.332 -1.024 1.150 -0.184 0.204 RESID 658 (Y): -1.028 0.221 0.305 -0.164 -0.060 -0.317 RESID 659 (K): -1.017 -0.048 0.855 1.052 0.979 0.011 RESID 660 (I): 1.359 -0.121 -0.052 0.599 0.502 0.448 RESID 661 (Q): -0.091 0.037 1.476 0.794 -0.213 0.947 RESID 662 (K): -1.350 0.061 -0.103 -0.382 -0.230 0.364 RESID 663 (E): 1.188 0.026 0.310 -0.044 -0.488 -0.156 RESID 664 (L): -0.102 0.017 -0.382 0.286 0.313 -0.175 RESID 665 (E): -0.314 0.005 0.239 -0.533 -0.071 0.161 RESID 666 (E): -0.142 -0.031 0.194 -0.137 -0.183 -0.147 RESID 667 (K): 0.328 0.106 0.007 -1.360 0.098 -0.432 RESID 668 (R): 0.512 -0.221 0.549 0.862 -0.200 0.760 RESID 669 (R): 0.047 -0.002 -0.596 -0.452 -0.064 -0.288 RESID 670 (S): 1.219 0.144 -1.072 -1.572 0.283 -0.380 RESID 671 (R): -1.903 0.099 0.004 0.065 1.017 0.194 DATA CS_STAT_INFO N RMS: 1.971 ppm Count: 82 Average Difference: 0.294 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 87 Average Difference: 0.006 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 80 Average Difference: -0.094 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 85 Average Difference: 0.082 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 82 Average Difference: 0.020 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 82 Average Difference: -0.081 +/- 0.469 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.596 0.156 RESID 587 (V): HA 4.098 4.098 4.565 -0.467 RESID 587 (V): C 176.340 176.340 174.882 1.458 RESID 587 (V): CA 62.229 62.229 59.569 2.660 RESID 587 (V): CB 32.782 32.782 35.027 -2.245 RESID 587 (V): H 8.027 8.027 7.442 0.585 RESID 588 (R): N 125.669 125.669 117.861 7.808 RESID 588 (R): HA 4.322 4.322 4.139 0.183 RESID 588 (R): C 176.109 176.109 175.579 0.530 RESID 588 (R): CA 56.167 56.167 57.044 -0.877 RESID 588 (R): CB 30.651 30.651 30.056 0.595 RESID 588 (R): H 8.528 8.528 8.363 0.165 RESID 589 (K): N 121.018 121.018 120.006 1.012 RESID 589 (K): HA 4.186 4.186 4.066 0.120 RESID 589 (K): C 177.598 177.598 175.152 2.446 RESID 589 (K): CA 54.923 54.923 55.298 -0.375 RESID 589 (K): CB 32.589 32.589 32.484 0.105 RESID 589 (K): H 8.116 8.116 7.459 0.657 RESID 590 (G): N 112.531 112.531 113.620 -1.089 RESID 590 (G): C 176.465 176.465 173.645 2.820 RESID 590 (G): CA 47.196 47.196 44.510 2.687 RESID 590 (G): H 8.669 8.669 7.397 1.272 RESID 591 (W): N 119.435 119.435 120.766 -1.331 RESID 591 (W): HA 4.505 4.505 4.539 -0.034 RESID 591 (W): C 178.177 178.177 176.892 1.285 RESID 591 (W): CA 58.128 58.128 58.264 -0.136 RESID 591 (W): CB 27.754 27.754 29.046 -1.292 RESID 591 (W): H 8.026 8.026 7.365 0.661 RESID 592 (H): N 119.340 119.340 117.806 1.534 RESID 592 (H): HA 3.501 3.501 4.842 -1.341 RESID 592 (H): CA 56.278 56.278 56.824 -0.546 RESID 592 (H): CB 28.484 28.484 29.762 -1.278 RESID 592 (H): H 7.165 7.165 8.518 -1.353 RESID 593 (E): N 116.536 116.536 120.282 -3.746 RESID 593 (E): HA 3.980 3.980 4.298 -0.318 RESID 593 (E): C 176.675 176.675 176.746 -0.071 RESID 593 (E): CA 58.108 58.108 57.960 0.148 RESID 593 (E): CB 29.180 29.180 28.849 0.331 RESID 593 (E): H 7.726 7.726 8.648 -0.922 RESID 594 (H): N 112.885 112.885 114.060 -1.175 RESID 594 (H): HA 4.950 4.950 4.993 -0.043 RESID 594 (H): CA 54.264 54.264 54.521 -0.257 RESID 594 (H): CB 29.182 29.182 30.354 -1.172 RESID 594 (H): H 7.530 7.530 7.818 -0.288 RESID 595 (V): N 120.678 120.678 120.556 0.122 RESID 595 (V): HA 4.500 4.500 4.371 0.129 RESID 595 (V): C 174.593 174.593 175.035 -0.442 RESID 595 (V): CA 62.043 62.043 62.140 -0.097 RESID 595 (V): CB 33.362 33.362 35.221 -1.859 RESID 595 (V): H 7.492 7.492 7.281 0.211 RESID 596 (T): N 115.525 115.525 119.297 -3.772 RESID 596 (T): HA 4.494 4.494 4.679 -0.185 RESID 596 (T): C 175.419 175.419 175.641 -0.222 RESID 596 (T): CA 60.001 60.001 59.926 0.075 RESID 596 (T): CB 71.072 71.072 70.549 0.523 RESID 596 (T): H 7.583 7.583 8.202 -0.619 RESID 597 (Q): N 120.346 120.346 122.841 -2.495 RESID 597 (Q): HA 3.818 3.818 4.121 -0.303 RESID 597 (Q): C 178.079 178.079 177.602 0.477 RESID 597 (Q): CA 58.754 58.754 59.161 -0.407 RESID 597 (Q): CB 28.012 28.012 28.624 -0.612 RESID 597 (Q): H 8.929 8.929 8.926 0.003 RESID 598 (D): N 117.842 117.842 120.041 -2.199 RESID 598 (D): HA 4.340 4.340 4.401 -0.061 RESID 598 (D): C 178.494 178.494 178.707 -0.213 RESID 598 (D): CA 56.893 56.893 57.420 -0.527 RESID 598 (D): CB 40.534 40.534 40.559 -0.025 RESID 598 (D): H 8.382 8.382 7.977 0.405 RESID 599 (L): N 123.174 123.174 120.075 3.099 RESID 599 (L): HA 4.243 4.243 4.041 0.202 RESID 599 (L): C 179.129 179.129 178.256 0.873 RESID 599 (L): CA 58.443 58.443 58.115 0.328 RESID 599 (L): CB 41.634 41.634 41.836 -0.202 RESID 599 (L): H 7.671 7.671 8.179 -0.508 RESID 600 (R): N 118.132 118.132 117.731 0.401 RESID 600 (R): HA 4.322 4.322 4.168 0.154 RESID 600 (R): C 179.103 179.103 179.112 -0.009 RESID 600 (R): CA 60.396 60.396 59.804 0.592 RESID 600 (R): CB 30.520 30.520 30.187 0.333 RESID 600 (R): H 7.768 7.768 7.863 -0.095 RESID 601 (S): N 112.865 112.865 114.483 -1.618 RESID 601 (S): HA 4.134 4.134 4.283 -0.149 RESID 601 (S): C 177.665 177.665 176.460 1.205 RESID 601 (S): CA 61.534 61.534 61.860 -0.326 RESID 601 (S): CB 62.758 62.758 62.907 -0.149 RESID 601 (S): H 8.501 8.501 8.087 0.414 RESID 602 (H): N 121.543 121.543 122.761 -1.218 RESID 602 (H): HA 4.493 4.493 4.168 0.325 RESID 602 (H): CA 58.909 58.909 60.255 -1.346 RESID 602 (H): CB 28.089 28.089 30.005 -1.916 RESID 602 (H): H 8.098 8.098 8.313 -0.215 RESID 603 (L): N 122.394 122.394 118.915 3.479 RESID 603 (L): HA 4.028 4.028 3.953 0.075 RESID 603 (L): C 179.275 179.275 178.935 0.340 RESID 603 (L): CA 58.097 58.097 57.942 0.155 RESID 603 (L): CB 40.222 40.222 41.568 -1.346 RESID 603 (L): H 8.293 8.293 8.066 0.227 RESID 604 (V): N 120.325 120.325 119.512 0.813 RESID 604 (V): HA 3.428 3.428 3.564 -0.136 RESID 604 (V): C 178.026 178.026 177.958 0.068 RESID 604 (V): CA 67.892 67.892 67.327 0.565 RESID 604 (V): CB 31.603 31.603 31.289 0.314 RESID 604 (V): H 8.409 8.409 7.621 0.788 RESID 605 (H): N 116.275 116.275 118.696 -2.421 RESID 605 (H): HA 4.252 4.252 4.200 0.052 RESID 605 (H): CA 59.091 59.091 59.734 -0.643 RESID 605 (H): CB 27.880 27.880 29.454 -1.574 RESID 605 (H): H 7.908 7.908 7.904 0.004 RESID 606 (K): N 119.506 119.506 119.696 -0.190 RESID 606 (K): HA 4.273 4.273 4.008 0.265 RESID 606 (K): C 178.947 178.947 179.054 -0.107 RESID 606 (K): CA 58.804 58.804 58.844 -0.040 RESID 606 (K): H 8.092 8.092 7.638 0.454 RESID 607 (L): N 121.321 121.321 121.294 0.027 RESID 607 (L): HA 3.958 3.958 4.006 -0.048 RESID 607 (L): C 177.899 177.899 178.503 -0.604 RESID 607 (L): CA 58.826 58.826 58.068 0.758 RESID 607 (L): CB 42.523 42.523 42.126 0.397 RESID 607 (L): H 7.994 7.994 7.878 0.116 RESID 608 (V): N 118.191 118.191 118.739 -0.548 RESID 608 (V): HA 3.347 3.347 3.579 -0.232 RESID 608 (V): C 177.033 177.033 178.417 -1.384 RESID 608 (V): CA 67.943 67.943 66.270 1.673 RESID 608 (V): CB 31.652 31.652 30.873 0.779 RESID 608 (V): H 8.036 8.036 8.248 -0.212 RESID 609 (Q): N 116.772 116.772 119.755 -2.983 RESID 609 (Q): HA 3.888 3.888 4.142 -0.254 RESID 609 (Q): C 176.992 176.992 177.229 -0.237 RESID 609 (Q): CA 58.108 58.108 58.320 -0.212 RESID 609 (Q): CB 29.153 29.153 28.461 0.692 RESID 609 (Q): H 8.108 8.108 8.461 -0.353 RESID 610 (A): N 119.316 119.316 119.990 -0.674 RESID 610 (A): HA 4.033 4.033 4.214 -0.181 RESID 610 (A): C 178.498 178.498 178.860 -0.362 RESID 610 (A): CA 53.778 53.778 54.459 -0.681 RESID 610 (A): CB 19.392 19.392 18.685 0.707 RESID 610 (A): H 7.756 7.756 7.560 0.196 RESID 611 (I): N 115.839 115.839 115.990 -0.151 RESID 611 (I): HA 3.675 3.675 4.064 -0.389 RESID 611 (I): C 174.299 174.299 176.634 -2.335 RESID 611 (I): CA 63.725 63.725 63.269 0.456 RESID 611 (I): CB 39.306 39.306 39.026 0.280 RESID 611 (I): H 7.498 7.498 7.295 0.203 RESID 612 (F): N 116.531 116.531 119.878 -3.347 RESID 612 (F): HA 5.096 5.096 5.000 0.096 RESID 612 (F): C 171.610 171.610 173.375 -1.765 RESID 612 (F): CA 51.716 51.716 54.864 -3.147 RESID 612 (F): CB 39.682 39.682 41.045 -1.363 RESID 612 (F): H 8.235 8.235 8.072 0.163 RESID 613 (P): HA 4.573 4.573 4.501 0.072 RESID 613 (P): C 178.269 178.269 176.216 2.053 RESID 613 (P): CA 64.778 64.778 63.870 0.908 RESID 613 (P): CB 32.444 32.444 31.870 0.574 RESID 614 (T): N 109.561 109.561 112.492 -2.931 RESID 614 (T): HA 4.470 4.470 4.202 0.268 RESID 614 (T): C 172.048 172.048 172.968 -0.920 RESID 614 (T): CA 58.106 58.106 59.430 -1.324 RESID 614 (T): CB 69.549 69.549 67.996 1.553 RESID 614 (T): H 8.025 8.025 7.276 0.749 RESID 615 (P): HA 3.990 3.990 4.480 -0.490 RESID 615 (P): C 176.462 176.462 176.056 0.406 RESID 615 (P): CA 62.692 62.692 62.307 0.385 RESID 615 (P): CB 31.302 31.302 31.048 0.254 RESID 616 (D): N 122.743 122.743 123.800 -1.057 RESID 616 (D): HA 4.753 4.753 4.811 -0.058 RESID 616 (D): C 174.226 174.226 176.082 -1.856 RESID 616 (D): CA 51.858 51.858 51.245 0.613 RESID 616 (D): CB 39.930 39.930 43.216 -3.286 RESID 616 (D): H 8.145 8.145 7.903 0.242 RESID 617 (P): HA 4.110 4.110 4.333 -0.223 RESID 617 (P): C 178.885 178.885 176.861 2.024 RESID 617 (P): CA 66.015 66.015 64.814 1.200 RESID 617 (P): CB 31.934 31.934 31.915 0.019 RESID 618 (A): N 118.548 118.548 120.475 -1.927 RESID 618 (A): HA 4.083 4.083 4.290 -0.207 RESID 618 (A): C 180.518 180.518 179.974 0.544 RESID 618 (A): CA 54.722 54.722 53.960 0.762 RESID 618 (A): CB 18.191 18.191 18.651 -0.460 RESID 618 (A): H 8.093 8.093 7.921 0.172 RESID 619 (A): N 122.623 122.623 122.728 -0.105 RESID 619 (A): HA 4.325 4.325 4.101 0.224 RESID 619 (A): C 179.318 179.318 179.959 -0.641 RESID 619 (A): CA 54.685 54.685 54.744 -0.059 RESID 619 (A): CB 18.655 18.655 18.446 0.209 RESID 619 (A): H 8.039 8.039 9.104 -1.065 RESID 620 (L): N 114.041 114.041 116.590 -2.549 RESID 620 (L): HA 4.047 4.047 4.231 -0.184 RESID 620 (L): C 178.288 178.288 177.774 0.514 RESID 620 (L): CA 57.139 57.139 57.121 0.018 RESID 620 (L): CB 42.147 42.147 41.531 0.616 RESID 620 (L): H 7.606 7.606 8.207 -0.601 RESID 621 (K): N 115.255 115.255 116.582 -1.327 RESID 621 (K): HA 4.337 4.337 4.368 -0.031 RESID 621 (K): C 175.867 175.867 175.586 0.281 RESID 621 (K): CA 55.453 55.453 55.472 -0.019 RESID 621 (K): CB 32.881 32.881 32.782 0.099 RESID 621 (K): H 7.272 7.272 7.438 -0.166 RESID 622 (D): N 123.382 123.382 120.472 2.910 RESID 622 (D): HA 4.493 4.493 4.705 -0.212 RESID 622 (D): C 178.117 178.117 176.612 1.505 RESID 622 (D): CA 53.884 53.884 52.988 0.896 RESID 622 (D): CB 43.987 43.987 42.610 1.377 RESID 622 (D): H 7.454 7.454 7.695 -0.241 RESID 623 (R): N 130.356 130.356 125.893 4.463 RESID 623 (R): HA 4.087 4.087 4.246 -0.159 RESID 623 (R): C 178.321 178.321 178.326 -0.005 RESID 623 (R): CA 58.789 58.789 59.307 -0.518 RESID 623 (R): CB 29.511 29.511 30.299 -0.788 RESID 623 (R): H 9.107 9.107 8.738 0.369 RESID 624 (R): N 119.125 119.125 118.483 0.642 RESID 624 (R): HA 3.834 3.834 4.242 -0.408 RESID 624 (R): C 178.521 178.521 178.521 0.000 RESID 624 (R): CA 58.679 58.679 58.591 0.088 RESID 624 (R): CB 28.099 28.099 29.986 -1.887 RESID 624 (R): H 9.582 9.582 7.829 1.753 RESID 625 (M): N 120.202 120.202 119.014 1.188 RESID 625 (M): HA 4.527 4.527 4.040 0.487 RESID 625 (M): C 178.749 178.749 177.396 1.353 RESID 625 (M): CA 56.796 56.796 59.273 -2.477 RESID 625 (M): CB 30.890 30.890 32.259 -1.369 RESID 625 (M): H 7.953 7.953 7.764 0.189 RESID 626 (E): N 117.897 117.897 117.947 -0.050 RESID 626 (E): HA 4.060 4.060 3.886 0.174 RESID 626 (E): C 179.640 179.640 178.728 0.912 RESID 626 (E): CA 58.980 58.980 59.630 -0.650 RESID 626 (E): CB 28.532 28.532 28.919 -0.387 RESID 626 (E): H 7.431 7.431 7.969 -0.538 RESID 627 (N): N 117.950 117.950 118.153 -0.203 RESID 627 (N): HA 4.489 4.489 4.426 0.063 RESID 627 (N): C 177.540 177.540 177.651 -0.111 RESID 627 (N): CA 55.798 55.798 55.780 0.018 RESID 627 (N): CB 37.504 37.504 38.183 -0.679 RESID 627 (N): H 7.442 7.442 7.820 -0.378 RESID 628 (L): N 124.396 124.396 120.617 3.779 RESID 628 (L): HA 4.189 4.189 4.192 -0.003 RESID 628 (L): C 177.838 177.838 178.099 -0.261 RESID 628 (L): CA 59.342 59.342 58.052 1.290 RESID 628 (L): CB 41.701 41.701 41.612 0.089 RESID 628 (L): H 7.873 7.873 7.273 0.600 RESID 629 (V): N 120.503 120.503 120.343 0.160 RESID 629 (V): HA 3.483 3.483 3.578 -0.095 RESID 629 (V): C 177.552 177.552 178.031 -0.479 RESID 629 (V): CA 67.225 67.225 67.010 0.215 RESID 629 (V): CB 31.687 31.687 31.058 0.629 RESID 629 (V): H 8.246 8.246 7.918 0.328 RESID 630 (A): N 120.687 120.687 122.644 -1.957 RESID 630 (A): HA 4.032 4.032 4.039 -0.007 RESID 630 (A): C 180.849 180.849 179.466 1.383 RESID 630 (A): CA 55.414 55.414 55.124 0.290 RESID 630 (A): CB 18.092 18.092 18.150 -0.058 RESID 630 (A): H 8.159 8.159 8.384 -0.225 RESID 631 (Y): N 121.083 121.083 120.137 0.946 RESID 631 (Y): HA 4.239 4.239 4.061 0.178 RESID 631 (Y): C 177.591 177.591 177.163 0.428 RESID 631 (Y): CA 61.311 61.311 60.943 0.368 RESID 631 (Y): CB 38.219 38.219 38.364 -0.145 RESID 631 (Y): H 8.102 8.102 8.343 -0.241 RESID 632 (A): N 122.444 122.444 121.450 0.994 RESID 632 (A): HA 3.682 3.682 3.843 -0.161 RESID 632 (A): C 179.014 179.014 179.616 -0.602 RESID 632 (A): CA 55.342 55.342 55.285 0.057 RESID 632 (A): CB 19.824 19.824 17.927 1.897 RESID 632 (A): H 8.292 8.292 8.106 0.186 RESID 633 (K): N 115.912 115.912 118.216 -2.304 RESID 633 (K): HA 4.010 4.010 4.042 -0.031 RESID 633 (K): C 180.004 180.004 179.113 0.891 RESID 633 (K): CA 59.704 59.704 59.082 0.622 RESID 633 (K): CB 32.667 32.667 31.964 0.703 RESID 633 (K): H 8.548 8.548 7.745 0.803 RESID 634 (K): N 123.870 123.870 120.490 3.380 RESID 634 (K): HA 4.012 4.012 3.956 0.056 RESID 634 (K): C 178.603 178.603 178.866 -0.263 RESID 634 (K): CA 59.102 59.102 59.187 -0.085 RESID 634 (K): CB 31.789 31.789 31.761 0.028 RESID 634 (K): H 7.943 7.943 7.480 0.463 RESID 635 (V): N 119.215 119.215 119.712 -0.497 RESID 635 (V): HA 3.676 3.676 3.406 0.270 RESID 635 (V): C 178.574 178.574 177.190 1.384 RESID 635 (V): CA 66.100 66.100 67.408 -1.308 RESID 635 (V): CB 31.611 31.611 31.449 0.162 RESID 635 (V): H 8.165 8.165 7.871 0.294 RESID 636 (E): N 120.094 120.094 119.699 0.395 RESID 636 (E): HA 3.862 3.862 4.039 -0.177 RESID 636 (E): C 178.666 178.666 179.290 -0.624 RESID 636 (E): CA 61.689 61.689 59.724 1.965 RESID 636 (E): CB 28.719 28.719 29.333 -0.614 RESID 636 (E): H 8.331 8.331 8.087 0.244 RESID 637 (G): N 106.839 106.839 107.549 -0.710 RESID 637 (G): C 176.614 176.614 176.044 0.570 RESID 637 (G): CA 47.337 47.337 46.859 0.478 RESID 637 (G): H 8.145 8.145 8.241 -0.096 RESID 638 (D): N 122.731 122.731 123.224 -0.493 RESID 638 (D): HA 4.543 4.543 4.404 0.139 RESID 638 (D): C 180.109 180.109 179.068 1.041 RESID 638 (D): CA 56.894 56.894 56.968 -0.074 RESID 638 (D): CB 40.088 40.088 41.155 -1.067 RESID 638 (D): H 8.338 8.338 8.409 -0.071 RESID 639 (M): N 121.055 121.055 118.239 2.816 RESID 639 (M): HA 4.389 4.389 4.230 0.159 RESID 639 (M): C 177.737 177.737 178.216 -0.479 RESID 639 (M): CA 58.675 58.675 56.890 1.785 RESID 639 (M): CB 32.530 32.530 31.166 1.364 RESID 639 (M): H 8.193 8.193 8.448 -0.255 RESID 640 (Y): N 121.235 121.235 118.191 3.044 RESID 640 (Y): HA 4.298 4.298 3.923 0.375 RESID 640 (Y): C 178.311 178.311 177.019 1.292 RESID 640 (Y): CA 61.907 61.907 61.523 0.384 RESID 640 (Y): CB 38.950 38.950 38.041 0.909 RESID 640 (Y): H 9.328 9.328 7.683 1.645 RESID 641 (E): N 115.098 115.098 117.001 -1.903 RESID 641 (E): HA 4.366 4.366 4.013 0.353 RESID 641 (E): C 178.006 178.006 178.877 -0.871 RESID 641 (E): CA 57.446 57.446 58.937 -1.491 RESID 641 (E): CB 29.702 29.702 29.520 0.182 RESID 641 (E): H 8.079 8.079 7.868 0.211 RESID 642 (S): N 112.869 112.869 115.752 -2.883 RESID 642 (S): HA 4.394 4.394 4.230 0.164 RESID 642 (S): C 175.251 175.251 176.335 -1.084 RESID 642 (S): CA 60.175 60.175 60.746 -0.571 RESID 642 (S): CB 64.388 64.388 63.113 1.275 RESID 642 (S): H 7.968 7.968 7.661 0.307 RESID 643 (A): N 123.763 123.763 124.739 -0.976 RESID 643 (A): HA 4.227 4.227 4.077 0.150 RESID 643 (A): C 177.897 177.897 176.500 1.397 RESID 643 (A): CA 52.599 52.599 52.639 -0.040 RESID 643 (A): CB 19.692 19.692 16.483 3.209 RESID 643 (A): H 8.096 8.096 8.667 -0.571 RESID 644 (N): N 117.176 117.176 116.077 1.099 RESID 644 (N): HA 5.110 5.110 4.585 0.525 RESID 644 (N): C 173.978 173.978 174.237 -0.259 RESID 644 (N): CA 53.354 53.354 54.281 -0.927 RESID 644 (N): CB 40.219 40.219 39.081 1.138 RESID 644 (N): H 9.102 9.102 8.222 0.880 RESID 645 (S): N 111.225 111.225 111.553 -0.328 RESID 645 (S): HA 3.632 3.632 4.640 -1.008 RESID 645 (S): C 171.965 171.965 174.790 -2.825 RESID 645 (S): CA 56.522 56.522 56.997 -0.475 RESID 645 (S): CB 64.968 64.968 66.501 -1.533 RESID 645 (S): H 6.865 6.865 7.336 -0.471 RESID 646 (R): N 121.944 121.944 123.360 -1.416 RESID 646 (R): HA 3.186 3.186 4.211 -1.025 RESID 646 (R): C 177.709 177.709 178.610 -0.901 RESID 646 (R): CA 59.031 59.031 59.793 -0.762 RESID 646 (R): CB 30.253 30.253 29.752 0.501 RESID 646 (R): H 8.685 8.685 8.854 -0.169 RESID 647 (D): N 116.817 116.817 117.551 -0.734 RESID 647 (D): HA 4.295 4.295 4.510 -0.215 RESID 647 (D): C 178.860 178.860 178.383 0.477 RESID 647 (D): CA 57.125 57.125 57.628 -0.503 RESID 647 (D): CB 40.289 40.289 40.550 -0.261 RESID 647 (D): H 8.119 8.119 8.546 -0.427 RESID 648 (E): N 121.231 121.231 120.503 0.728 RESID 648 (E): HA 3.990 3.990 4.131 -0.141 RESID 648 (E): C 177.064 177.064 178.461 -1.397 RESID 648 (E): CA 59.262 59.262 59.365 -0.103 RESID 648 (E): CB 30.138 30.138 29.276 0.862 RESID 648 (E): H 7.799 7.799 7.801 -0.002 RESID 649 (Y): N 122.045 122.045 121.044 1.001 RESID 649 (Y): HA 3.999 3.999 4.134 -0.135 RESID 649 (Y): C 176.140 176.140 177.851 -1.711 RESID 649 (Y): CA 60.669 60.669 60.345 0.324 RESID 649 (Y): CB 38.957 38.957 38.192 0.765 RESID 649 (Y): H 7.338 7.338 7.936 -0.598 RESID 650 (Y): N 115.581 115.581 116.790 -1.209 RESID 650 (Y): HA 3.999 3.999 3.993 0.006 RESID 650 (Y): C 179.058 179.058 178.142 0.916 RESID 650 (Y): CA 60.493 60.493 62.597 -2.104 RESID 650 (Y): CB 37.642 37.642 37.962 -0.320 RESID 650 (Y): H 8.072 8.072 8.050 0.022 RESID 651 (H): N 118.435 118.435 119.653 -1.218 RESID 651 (H): HA 4.313 4.313 4.270 0.043 RESID 651 (H): CA 59.303 59.303 59.703 -0.400 RESID 651 (H): CB 28.256 28.256 29.670 -1.414 RESID 651 (H): H 8.311 8.311 7.975 0.336 RESID 652 (L): N 121.135 121.135 119.681 1.454 RESID 652 (L): HA 3.993 3.993 3.778 0.215 RESID 652 (L): C 180.822 180.822 179.002 1.820 RESID 652 (L): CA 57.893 57.893 58.226 -0.333 RESID 652 (L): CB 42.037 42.037 41.745 0.292 RESID 652 (L): H 9.141 9.141 8.248 0.893 RESID 653 (L): N 120.947 120.947 118.838 2.109 RESID 653 (L): HA 3.833 3.833 3.839 -0.006 RESID 653 (L): C 178.085 178.085 178.834 -0.749 RESID 653 (L): CA 58.338 58.338 58.043 0.295 RESID 653 (L): CB 41.886 41.886 41.291 0.595 RESID 653 (L): H 7.769 7.769 7.438 0.331 RESID 654 (A): N 120.863 120.863 121.292 -0.429 RESID 654 (A): HA 3.884 3.884 3.885 -0.001 RESID 654 (A): C 180.274 180.274 179.468 0.806 RESID 654 (A): CA 55.356 55.356 55.280 0.076 RESID 654 (A): CB 18.190 18.190 17.849 0.341 RESID 654 (A): H 8.111 8.111 8.077 0.034 RESID 655 (E): N 118.047 118.047 118.621 -0.574 RESID 655 (E): HA 4.018 4.018 3.994 0.024 RESID 655 (E): C 178.311 178.311 179.030 -0.719 RESID 655 (E): CA 59.079 59.079 59.600 -0.521 RESID 655 (E): CB 29.414 29.414 29.491 -0.077 RESID 655 (E): H 8.363 8.363 8.105 0.258 RESID 656 (K): N 120.122 120.122 118.762 1.360 RESID 656 (K): HA 4.050 4.050 4.103 -0.053 RESID 656 (K): C 178.388 178.388 179.369 -0.981 RESID 656 (K): CA 58.129 58.129 58.346 -0.217 RESID 656 (K): CB 31.410 31.410 31.898 -0.488 RESID 656 (K): H 7.852 7.852 7.636 0.216 RESID 657 (I): N 118.294 118.294 120.546 -2.252 RESID 657 (I): HA 3.391 3.391 3.680 -0.289 RESID 657 (I): C 177.061 177.061 177.958 -0.897 RESID 657 (I): CA 66.526 66.526 65.719 0.807 RESID 657 (I): CB 37.900 37.900 37.872 0.028 RESID 657 (I): H 8.199 8.199 8.294 -0.095 RESID 658 (Y): N 119.430 119.430 120.817 -1.387 RESID 658 (Y): HA 4.303 4.303 4.382 -0.079 RESID 658 (Y): C 177.869 177.869 177.724 0.145 RESID 658 (Y): CA 60.869 60.869 60.057 0.812 RESID 658 (Y): CB 38.205 38.205 38.213 -0.008 RESID 658 (Y): H 8.066 8.066 8.083 -0.017 RESID 659 (K): N 118.321 118.321 119.254 -0.933 RESID 659 (K): HA 3.814 3.814 3.889 -0.075 RESID 659 (K): C 180.019 180.019 179.171 0.848 RESID 659 (K): CA 59.860 59.860 58.998 0.862 RESID 659 (K): CB 32.691 32.691 31.820 0.871 RESID 659 (K): H 8.309 8.309 8.173 0.136 RESID 660 (I): N 121.103 121.103 120.454 0.649 RESID 660 (I): HA 3.586 3.586 3.649 -0.063 RESID 660 (I): C 177.404 177.404 177.939 -0.535 RESID 660 (I): CA 66.076 66.076 65.005 1.071 RESID 660 (I): CB 38.384 38.384 37.941 0.443 RESID 660 (I): H 8.546 8.546 8.283 0.263 RESID 661 (Q): N 118.093 118.093 118.973 -0.880 RESID 661 (Q): HA 3.931 3.931 3.912 0.019 RESID 661 (Q): C 179.682 179.682 178.326 1.356 RESID 661 (Q): CA 59.868 59.868 59.186 0.682 RESID 661 (Q): CB 28.061 28.061 28.498 -0.437 RESID 661 (Q): H 8.554 8.554 8.150 0.404 RESID 662 (K): N 119.532 119.532 120.255 -0.723 RESID 662 (K): HA 3.961 3.961 3.842 0.119 RESID 662 (K): C 178.745 178.745 178.732 0.013 RESID 662 (K): CA 58.521 58.521 59.041 -0.520 RESID 662 (K): CB 31.622 31.622 31.783 -0.161 RESID 662 (K): H 8.110 8.110 8.042 0.068 RESID 663 (E): N 121.313 121.313 119.843 1.470 RESID 663 (E): HA 4.021 4.021 3.987 0.034 RESID 663 (E): C 179.429 179.429 179.201 0.228 RESID 663 (E): CA 59.493 59.493 59.422 0.071 RESID 663 (E): CB 29.164 29.164 29.288 -0.124 RESID 663 (E): H 8.011 8.011 7.898 0.113 RESID 664 (L): N 119.460 119.460 119.462 -0.002 RESID 664 (L): HA 3.918 3.918 3.959 -0.041 RESID 664 (L): C 178.785 178.785 179.047 -0.262 RESID 664 (L): CA 58.174 58.174 57.903 0.271 RESID 664 (L): CB 41.905 41.905 41.590 0.315 RESID 664 (L): H 8.342 8.342 7.895 0.447 RESID 665 (E): N 118.822 118.822 119.720 -0.898 RESID 665 (E): HA 3.973 3.973 3.915 0.058 RESID 665 (E): C 179.161 179.161 178.839 0.322 RESID 665 (E): CA 58.815 58.815 59.717 -0.902 RESID 665 (E): CB 29.133 29.133 29.622 -0.489 RESID 665 (E): H 8.018 8.018 7.971 0.047 RESID 666 (E): N 118.722 118.722 119.654 -0.932 RESID 666 (E): HA 3.972 3.972 4.003 -0.031 RESID 666 (E): C 179.536 179.536 179.035 0.501 RESID 666 (E): CA 58.910 58.910 59.190 -0.280 RESID 666 (E): CB 28.881 28.881 29.444 -0.563 RESID 666 (E): H 8.014 8.014 8.435 -0.421 RESID 667 (K): N 119.177 119.177 117.580 1.597 RESID 667 (K): HA 4.141 4.141 4.115 0.026 RESID 667 (K): C 179.425 179.425 179.220 0.205 RESID 667 (K): CA 57.383 57.383 58.867 -1.484 RESID 667 (K): CB 32.005 32.005 32.188 -0.183 RESID 667 (K): H 8.056 8.056 7.974 0.082 RESID 668 (R): N 119.491 119.491 117.348 2.143 RESID 668 (R): HA 3.959 3.959 4.540 -0.581 RESID 668 (R): C 178.260 178.260 178.938 -0.678 RESID 668 (R): CA 58.964 58.964 56.393 2.571 RESID 668 (R): CB 30.211 30.211 29.821 0.390 RESID 668 (R): H 8.218 8.218 7.726 0.492 RESID 669 (R): N 117.972 117.972 120.826 -2.854 RESID 669 (R): HA 4.170 4.170 4.168 0.002 RESID 669 (R): C 177.325 177.325 177.180 0.145 RESID 669 (R): CA 57.551 57.551 58.307 -0.756 RESID 669 (R): CB 30.109 30.109 29.815 0.294 RESID 669 (R): H 7.793 7.793 7.902 -0.109 RESID 670 (S): N 114.336 114.336 113.250 1.086 RESID 670 (S): HA 4.410 4.410 4.439 -0.029 RESID 670 (S): C 174.266 174.266 174.281 -0.015 RESID 670 (S): CA 58.946 58.946 58.473 0.473 RESID 670 (S): CB 63.814 63.814 63.542 0.272 RESID 670 (S): H 7.794 7.794 7.508 0.286 RESID 671 (R): N 122.062 122.062 120.818 1.244 RESID 671 (R): HA 4.347 4.347 4.387 -0.040 RESID 671 (R): C 175.272 175.272 174.162 1.110 RESID 671 (R): CA 56.121 56.121 56.268 -0.147 RESID 671 (R): CB 30.507 30.507 30.150 0.357 RESID 671 (R): H 7.740 7.740 7.434 0.306 N HA C CA CB H RESID 588 (R): 7.808 0.183 0.530 -0.877 0.595 0.165 RESID 589 (K): 1.012 0.120 2.446 -0.375 0.105 0.657 RESID 590 (G): -1.089 ----- 2.820 2.687 ----- 1.272 RESID 591 (W): -1.331 -0.034 1.285 -0.136 -1.292 0.661 RESID 592 (H): 1.534 -1.341 ----- -0.546 -1.278 -1.353 RESID 593 (E): -3.746 -0.318 -0.071 0.148 0.331 -0.922 RESID 594 (H): -1.175 -0.043 ----- -0.257 -1.172 -0.288 RESID 595 (V): 0.122 0.129 -0.442 -0.097 -1.859 0.211 RESID 596 (T): -3.772 -0.185 -0.222 0.075 0.523 -0.619 RESID 597 (Q): -2.495 -0.303 0.477 -0.407 -0.612 0.003 RESID 598 (D): -2.199 -0.061 -0.213 -0.527 -0.025 0.405 RESID 599 (L): 3.099 0.202 0.873 0.328 -0.202 -0.508 RESID 600 (R): 0.401 0.154 -0.009 0.592 0.333 -0.095 RESID 601 (S): -1.618 -0.149 1.205 -0.326 -0.149 0.414 RESID 602 (H): -1.218 0.325 ----- -1.346 -1.916 -0.215 RESID 603 (L): 3.479 0.075 0.340 0.155 -1.346 0.227 RESID 604 (V): 0.813 -0.136 0.068 0.565 0.314 0.788 RESID 605 (H): -2.421 0.052 ----- -0.643 -1.574 0.004 RESID 606 (K): -0.190 0.265 -0.107 -0.040 ----- 0.454 RESID 607 (L): 0.027 -0.048 -0.604 0.758 0.397 0.116 RESID 608 (V): -0.548 -0.232 -1.384 1.673 0.779 -0.212 RESID 609 (Q): -2.983 -0.254 -0.237 -0.212 0.692 -0.353 RESID 610 (A): -0.674 -0.181 -0.362 -0.681 0.707 0.196 RESID 611 (I): -0.151 -0.389 -2.335 0.456 0.280 0.203 RESID 612 (F): -3.347 0.096 -1.765 -3.147 -1.363 0.163 RESID 613 (P): ----- 0.072 2.053 0.908 0.574 ----- RESID 614 (T): -2.931 0.268 -0.920 -1.324 1.553 0.749 RESID 615 (P): ----- -0.490 0.406 0.385 0.254 ----- RESID 616 (D): -1.057 -0.058 -1.856 0.613 -3.286 0.242 RESID 617 (P): ----- -0.223 2.024 1.200 0.019 ----- RESID 618 (A): -1.927 -0.207 0.544 0.762 -0.460 0.172 RESID 619 (A): -0.105 0.224 -0.641 -0.059 0.209 -1.065 RESID 620 (L): -2.549 -0.184 0.514 0.018 0.616 -0.601 RESID 621 (K): -1.327 -0.031 0.281 -0.019 0.099 -0.166 RESID 622 (D): 2.910 -0.212 1.505 0.896 1.377 -0.241 RESID 623 (R): 4.463 -0.159 -0.005 -0.518 -0.788 0.369 RESID 624 (R): 0.642 -0.408 0.000 0.088 -1.887 1.753 RESID 625 (M): 1.188 0.487 1.353 -2.477 -1.369 0.189 RESID 626 (E): -0.050 0.174 0.912 -0.650 -0.387 -0.538 RESID 627 (N): -0.203 0.063 -0.111 0.018 -0.679 -0.378 RESID 628 (L): 3.779 -0.003 -0.261 1.290 0.089 0.600 RESID 629 (V): 0.160 -0.095 -0.479 0.215 0.629 0.328 RESID 630 (A): -1.957 -0.007 1.383 0.290 -0.058 -0.225 RESID 631 (Y): 0.946 0.178 0.428 0.368 -0.145 -0.241 RESID 632 (A): 0.994 -0.161 -0.602 0.057 1.897 0.186 RESID 633 (K): -2.304 -0.031 0.891 0.622 0.703 0.803 RESID 634 (K): 3.380 0.056 -0.263 -0.085 0.028 0.463 RESID 635 (V): -0.497 0.270 1.384 -1.308 0.162 0.294 RESID 636 (E): 0.395 -0.177 -0.624 1.965 -0.614 0.244 RESID 637 (G): -0.710 ----- 0.570 0.478 ----- -0.096 RESID 638 (D): -0.493 0.139 1.041 -0.074 -1.067 -0.071 RESID 639 (M): 2.816 0.159 -0.479 1.785 1.364 -0.255 RESID 640 (Y): 3.044 0.375 1.292 0.384 0.909 1.645 RESID 641 (E): -1.903 0.353 -0.871 -1.491 0.182 0.211 RESID 642 (S): -2.883 0.164 -1.084 -0.571 1.275 0.307 RESID 643 (A): -0.976 0.150 1.397 -0.040 3.209 -0.571 RESID 644 (N): 1.099 0.525 -0.259 -0.927 1.138 0.880 RESID 645 (S): -0.328 -1.008 -2.825 -0.475 -1.533 -0.471 RESID 646 (R): -1.416 -1.025 -0.901 -0.762 0.501 -0.169 RESID 647 (D): -0.734 -0.215 0.477 -0.503 -0.261 -0.427 RESID 648 (E): 0.728 -0.141 -1.397 -0.103 0.862 -0.002 RESID 649 (Y): 1.001 -0.135 -1.711 0.324 0.765 -0.598 RESID 650 (Y): -1.209 0.006 0.916 -2.104 -0.320 0.022 RESID 651 (H): -1.218 0.043 ----- -0.400 -1.414 0.336 RESID 652 (L): 1.454 0.215 1.820 -0.333 0.292 0.893 RESID 653 (L): 2.109 -0.006 -0.749 0.295 0.595 0.331 RESID 654 (A): -0.429 -0.001 0.806 0.076 0.341 0.034 RESID 655 (E): -0.574 0.024 -0.719 -0.521 -0.077 0.258 RESID 656 (K): 1.360 -0.053 -0.981 -0.217 -0.488 0.216 RESID 657 (I): -2.252 -0.289 -0.897 0.807 0.028 -0.095 RESID 658 (Y): -1.387 -0.079 0.145 0.812 -0.008 -0.017 RESID 659 (K): -0.933 -0.075 0.848 0.862 0.871 0.136 RESID 660 (I): 0.649 -0.063 -0.535 1.071 0.443 0.263 RESID 661 (Q): -0.880 0.019 1.356 0.682 -0.437 0.404 RESID 662 (K): -0.723 0.119 0.013 -0.520 -0.161 0.068 RESID 663 (E): 1.470 0.034 0.228 0.071 -0.124 0.113 RESID 664 (L): -0.002 -0.041 -0.262 0.271 0.315 0.447 RESID 665 (E): -0.898 0.058 0.322 -0.902 -0.489 0.047 RESID 666 (E): -0.932 -0.031 0.501 -0.280 -0.563 -0.421 RESID 667 (K): 1.597 0.026 0.205 -1.484 -0.183 0.082 RESID 668 (R): 2.143 -0.581 -0.678 2.571 0.390 0.492 RESID 669 (R): -2.854 0.002 0.145 -0.756 0.294 -0.109 RESID 670 (S): 1.086 -0.029 -0.015 0.473 0.272 0.286 RESID 671 (R): 1.244 -0.040 1.110 -0.147 0.357 0.306 DATA CS_STAT_INFO N RMS: 2.006 ppm Count: 82 Average Difference: 0.104 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 87 Average Difference: 0.048 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 80 Average Difference: -0.131 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 85 Average Difference: -0.024 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 82 Average Difference: 0.051 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 82 Average Difference: -0.114 +/- 0.513 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 118.516 1.236 RESID 587 (V): HA 4.098 4.098 4.465 -0.367 RESID 587 (V): C 176.340 176.340 176.468 -0.128 RESID 587 (V): CA 62.229 62.229 60.606 1.623 RESID 587 (V): CB 32.782 32.782 34.330 -1.548 RESID 587 (V): H 8.027 8.027 8.029 -0.002 RESID 588 (R): N 125.669 125.669 121.375 4.294 RESID 588 (R): HA 4.322 4.322 4.178 0.144 RESID 588 (R): C 176.109 176.109 176.214 -0.105 RESID 588 (R): CA 56.167 56.167 57.143 -0.976 RESID 588 (R): CB 30.651 30.651 30.356 0.295 RESID 588 (R): H 8.528 8.528 8.461 0.067 RESID 589 (K): N 121.018 121.018 120.133 0.885 RESID 589 (K): HA 4.186 4.186 3.744 0.442 RESID 589 (K): C 177.598 177.598 174.849 2.749 RESID 589 (K): CA 54.923 54.923 55.123 -0.200 RESID 589 (K): CB 32.589 32.589 31.868 0.721 RESID 589 (K): H 8.116 8.116 7.582 0.534 RESID 590 (G): N 112.531 112.531 109.163 3.368 RESID 590 (G): C 176.465 176.465 174.581 1.884 RESID 590 (G): CA 47.196 47.196 44.169 3.027 RESID 590 (G): H 8.669 8.669 7.126 1.543 RESID 591 (W): N 119.435 119.435 118.650 0.785 RESID 591 (W): HA 4.505 4.505 4.487 0.018 RESID 591 (W): C 178.177 178.177 175.786 2.391 RESID 591 (W): CA 58.128 58.128 57.832 0.296 RESID 591 (W): CB 27.754 27.754 28.928 -1.174 RESID 591 (W): H 8.026 8.026 6.979 1.047 RESID 592 (H): N 119.340 119.340 116.871 2.469 RESID 592 (H): HA 3.501 3.501 4.701 -1.200 RESID 592 (H): CA 56.278 56.278 56.564 -0.286 RESID 592 (H): CB 28.484 28.484 30.227 -1.743 RESID 592 (H): H 7.165 7.165 8.527 -1.362 RESID 593 (E): N 116.536 116.536 119.610 -3.074 RESID 593 (E): HA 3.980 3.980 4.084 -0.104 RESID 593 (E): C 176.675 176.675 176.886 -0.211 RESID 593 (E): CA 58.108 58.108 58.458 -0.349 RESID 593 (E): CB 29.180 29.180 28.257 0.923 RESID 593 (E): H 7.726 7.726 8.602 -0.876 RESID 594 (H): N 112.885 112.885 114.315 -1.430 RESID 594 (H): HA 4.950 4.950 4.706 0.244 RESID 594 (H): CA 54.264 54.264 55.163 -0.898 RESID 594 (H): CB 29.182 29.182 28.366 0.816 RESID 594 (H): H 7.530 7.530 8.607 -1.077 RESID 595 (V): N 120.678 120.678 117.610 3.068 RESID 595 (V): HA 4.500 4.500 4.475 0.025 RESID 595 (V): C 174.593 174.593 174.963 -0.370 RESID 595 (V): CA 62.043 62.043 60.612 1.431 RESID 595 (V): CB 33.362 33.362 35.237 -1.875 RESID 595 (V): H 7.492 7.492 7.464 0.028 RESID 596 (T): N 115.525 115.525 118.110 -2.585 RESID 596 (T): HA 4.494 4.494 4.503 -0.009 RESID 596 (T): C 175.419 175.419 175.584 -0.165 RESID 596 (T): CA 60.001 60.001 61.025 -1.024 RESID 596 (T): CB 71.072 71.072 70.757 0.315 RESID 596 (T): H 7.583 7.583 8.468 -0.885 RESID 597 (Q): N 120.346 120.346 125.845 -5.499 RESID 597 (Q): HA 3.818 3.818 4.029 -0.211 RESID 597 (Q): C 178.079 178.079 177.616 0.463 RESID 597 (Q): CA 58.754 58.754 59.254 -0.500 RESID 597 (Q): CB 28.012 28.012 28.624 -0.612 RESID 597 (Q): H 8.929 8.929 8.866 0.063 RESID 598 (D): N 117.842 117.842 120.286 -2.444 RESID 598 (D): HA 4.340 4.340 4.399 -0.059 RESID 598 (D): C 178.494 178.494 178.727 -0.233 RESID 598 (D): CA 56.893 56.893 57.594 -0.701 RESID 598 (D): CB 40.534 40.534 40.655 -0.121 RESID 598 (D): H 8.382 8.382 7.812 0.570 RESID 599 (L): N 123.174 123.174 120.126 3.048 RESID 599 (L): HA 4.243 4.243 4.069 0.174 RESID 599 (L): C 179.129 179.129 178.487 0.642 RESID 599 (L): CA 58.443 58.443 57.732 0.711 RESID 599 (L): CB 41.634 41.634 41.775 -0.141 RESID 599 (L): H 7.671 7.671 8.040 -0.369 RESID 600 (R): N 118.132 118.132 118.211 -0.079 RESID 600 (R): HA 4.322 4.322 4.013 0.309 RESID 600 (R): C 179.103 179.103 179.037 0.066 RESID 600 (R): CA 60.396 60.396 59.694 0.702 RESID 600 (R): CB 30.520 30.520 30.157 0.364 RESID 600 (R): H 7.768 7.768 7.631 0.137 RESID 601 (S): N 112.865 112.865 114.915 -2.050 RESID 601 (S): HA 4.134 4.134 3.928 0.206 RESID 601 (S): C 177.665 177.665 176.255 1.410 RESID 601 (S): CA 61.534 61.534 61.819 -0.285 RESID 601 (S): CB 62.758 62.758 62.635 0.123 RESID 601 (S): H 8.501 8.501 8.455 0.046 RESID 602 (H): N 121.543 121.543 123.560 -2.017 RESID 602 (H): HA 4.493 4.493 4.359 0.134 RESID 602 (H): CA 58.909 58.909 59.360 -0.451 RESID 602 (H): CB 28.089 28.089 30.077 -1.988 RESID 602 (H): H 8.098 8.098 8.293 -0.195 RESID 603 (L): N 122.394 122.394 119.091 3.303 RESID 603 (L): HA 4.028 4.028 3.960 0.068 RESID 603 (L): C 179.275 179.275 178.910 0.365 RESID 603 (L): CA 58.097 58.097 57.973 0.124 RESID 603 (L): CB 40.222 40.222 41.647 -1.425 RESID 603 (L): H 8.293 8.293 7.966 0.327 RESID 604 (V): N 120.325 120.325 120.022 0.303 RESID 604 (V): HA 3.428 3.428 3.557 -0.129 RESID 604 (V): C 178.026 178.026 178.315 -0.289 RESID 604 (V): CA 67.892 67.892 66.109 1.783 RESID 604 (V): CB 31.603 31.603 30.737 0.866 RESID 604 (V): H 8.409 8.409 7.778 0.631 RESID 605 (H): N 116.275 116.275 118.708 -2.433 RESID 605 (H): HA 4.252 4.252 4.185 0.067 RESID 605 (H): CA 59.091 59.091 59.927 -0.836 RESID 605 (H): CB 27.880 27.880 29.386 -1.506 RESID 605 (H): H 7.908 7.908 8.194 -0.286 RESID 606 (K): N 119.506 119.506 120.301 -0.795 RESID 606 (K): HA 4.273 4.273 4.034 0.239 RESID 606 (K): C 178.947 178.947 178.928 0.019 RESID 606 (K): CA 58.804 58.804 59.651 -0.847 RESID 606 (K): H 8.092 8.092 7.746 0.346 RESID 607 (L): N 121.321 121.321 121.661 -0.340 RESID 607 (L): HA 3.958 3.958 3.994 -0.036 RESID 607 (L): C 177.899 177.899 178.444 -0.545 RESID 607 (L): CA 58.826 58.826 58.025 0.801 RESID 607 (L): CB 42.523 42.523 42.077 0.446 RESID 607 (L): H 7.994 7.994 7.974 0.020 RESID 608 (V): N 118.191 118.191 119.183 -0.992 RESID 608 (V): HA 3.347 3.347 3.642 -0.295 RESID 608 (V): C 177.033 177.033 178.255 -1.222 RESID 608 (V): CA 67.943 67.943 66.476 1.467 RESID 608 (V): CB 31.652 31.652 30.976 0.676 RESID 608 (V): H 8.036 8.036 8.354 -0.318 RESID 609 (Q): N 116.772 116.772 120.042 -3.270 RESID 609 (Q): HA 3.888 3.888 4.204 -0.316 RESID 609 (Q): C 176.992 176.992 177.763 -0.771 RESID 609 (Q): CA 58.108 58.108 58.628 -0.520 RESID 609 (Q): CB 29.153 29.153 28.726 0.427 RESID 609 (Q): H 8.108 8.108 8.483 -0.375 RESID 610 (A): N 119.316 119.316 120.527 -1.211 RESID 610 (A): HA 4.033 4.033 4.138 -0.105 RESID 610 (A): C 178.498 178.498 179.252 -0.754 RESID 610 (A): CA 53.778 53.778 54.648 -0.870 RESID 610 (A): CB 19.392 19.392 19.007 0.385 RESID 610 (A): H 7.756 7.756 7.748 0.008 RESID 611 (I): N 115.839 115.839 115.879 -0.040 RESID 611 (I): HA 3.675 3.675 4.034 -0.359 RESID 611 (I): C 174.299 174.299 176.650 -2.351 RESID 611 (I): CA 63.725 63.725 63.870 -0.145 RESID 611 (I): CB 39.306 39.306 39.144 0.162 RESID 611 (I): H 7.498 7.498 7.477 0.021 RESID 612 (F): N 116.531 116.531 119.745 -3.214 RESID 612 (F): HA 5.096 5.096 5.007 0.089 RESID 612 (F): C 171.610 171.610 173.385 -1.775 RESID 612 (F): CA 51.716 51.716 54.699 -2.983 RESID 612 (F): CB 39.682 39.682 41.079 -1.397 RESID 612 (F): H 8.235 8.235 7.986 0.249 RESID 613 (P): HA 4.573 4.573 4.430 0.143 RESID 613 (P): C 178.269 178.269 176.125 2.144 RESID 613 (P): CA 64.778 64.778 64.133 0.645 RESID 613 (P): CB 32.444 32.444 31.931 0.513 RESID 614 (T): N 109.561 109.561 112.713 -3.152 RESID 614 (T): HA 4.470 4.470 4.410 0.060 RESID 614 (T): C 172.048 172.048 172.580 -0.532 RESID 614 (T): CA 58.106 58.106 58.381 -0.275 RESID 614 (T): CB 69.549 69.549 68.185 1.364 RESID 614 (T): H 8.025 8.025 7.145 0.880 RESID 615 (P): HA 3.990 3.990 4.403 -0.413 RESID 615 (P): C 176.462 176.462 175.985 0.477 RESID 615 (P): CA 62.692 62.692 62.344 0.348 RESID 615 (P): CB 31.302 31.302 30.945 0.357 RESID 616 (D): N 122.743 122.743 124.032 -1.289 RESID 616 (D): HA 4.753 4.753 4.683 0.070 RESID 616 (D): C 174.226 174.226 176.855 -2.629 RESID 616 (D): CA 51.858 51.858 51.793 0.065 RESID 616 (D): CB 39.930 39.930 43.188 -3.258 RESID 616 (D): H 8.145 8.145 7.805 0.340 RESID 617 (P): HA 4.110 4.110 4.255 -0.145 RESID 617 (P): C 178.885 178.885 177.165 1.720 RESID 617 (P): CA 66.015 66.015 64.899 1.116 RESID 617 (P): CB 31.934 31.934 31.997 -0.063 RESID 618 (A): N 118.548 118.548 120.130 -1.582 RESID 618 (A): HA 4.083 4.083 4.265 -0.182 RESID 618 (A): C 180.518 180.518 179.965 0.553 RESID 618 (A): CA 54.722 54.722 54.073 0.649 RESID 618 (A): CB 18.191 18.191 18.570 -0.379 RESID 618 (A): H 8.093 8.093 7.929 0.164 RESID 619 (A): N 122.623 122.623 122.600 0.023 RESID 619 (A): HA 4.325 4.325 4.122 0.203 RESID 619 (A): C 179.318 179.318 180.017 -0.699 RESID 619 (A): CA 54.685 54.685 54.726 -0.041 RESID 619 (A): CB 18.655 18.655 18.393 0.262 RESID 619 (A): H 8.039 8.039 8.606 -0.567 RESID 620 (L): N 114.041 114.041 117.128 -3.087 RESID 620 (L): HA 4.047 4.047 4.222 -0.175 RESID 620 (L): C 178.288 178.288 177.536 0.752 RESID 620 (L): CA 57.139 57.139 57.045 0.094 RESID 620 (L): CB 42.147 42.147 41.532 0.615 RESID 620 (L): H 7.606 7.606 8.083 -0.477 RESID 621 (K): N 115.255 115.255 115.380 -0.125 RESID 621 (K): HA 4.337 4.337 4.396 -0.059 RESID 621 (K): C 175.867 175.867 175.735 0.132 RESID 621 (K): CA 55.453 55.453 55.465 -0.012 RESID 621 (K): CB 32.881 32.881 32.724 0.157 RESID 621 (K): H 7.272 7.272 7.536 -0.264 RESID 622 (D): N 123.382 123.382 120.975 2.407 RESID 622 (D): HA 4.493 4.493 4.659 -0.166 RESID 622 (D): C 178.117 178.117 177.035 1.082 RESID 622 (D): CA 53.884 53.884 53.099 0.784 RESID 622 (D): CB 43.987 43.987 43.328 0.659 RESID 622 (D): H 7.454 7.454 7.753 -0.299 RESID 623 (R): N 130.356 130.356 125.660 4.696 RESID 623 (R): HA 4.087 4.087 4.193 -0.106 RESID 623 (R): C 178.321 178.321 178.753 -0.432 RESID 623 (R): CA 58.789 58.789 58.590 0.199 RESID 623 (R): CB 29.511 29.511 29.967 -0.456 RESID 623 (R): H 9.107 9.107 8.792 0.315 RESID 624 (R): N 119.125 119.125 119.756 -0.631 RESID 624 (R): HA 3.834 3.834 3.982 -0.148 RESID 624 (R): C 178.521 178.521 178.441 0.080 RESID 624 (R): CA 58.679 58.679 59.430 -0.751 RESID 624 (R): CB 28.099 28.099 29.863 -1.764 RESID 624 (R): H 9.582 9.582 8.840 0.742 RESID 625 (M): N 120.202 120.202 118.859 1.343 RESID 625 (M): HA 4.527 4.527 4.180 0.347 RESID 625 (M): C 178.749 178.749 177.985 0.764 RESID 625 (M): CA 56.796 56.796 58.650 -1.854 RESID 625 (M): CB 30.890 30.890 32.409 -1.519 RESID 625 (M): H 7.953 7.953 7.652 0.301 RESID 626 (E): N 117.897 117.897 119.667 -1.770 RESID 626 (E): HA 4.060 4.060 3.893 0.167 RESID 626 (E): C 179.640 179.640 179.098 0.542 RESID 626 (E): CA 58.980 58.980 59.823 -0.843 RESID 626 (E): CB 28.532 28.532 29.232 -0.700 RESID 626 (E): H 7.431 7.431 7.837 -0.406 RESID 627 (N): N 117.950 117.950 118.210 -0.260 RESID 627 (N): HA 4.489 4.489 4.484 0.005 RESID 627 (N): C 177.540 177.540 177.790 -0.250 RESID 627 (N): CA 55.798 55.798 56.261 -0.463 RESID 627 (N): CB 37.504 37.504 38.614 -1.110 RESID 627 (N): H 7.442 7.442 8.254 -0.812 RESID 628 (L): N 124.396 124.396 118.965 5.431 RESID 628 (L): HA 4.189 4.189 4.267 -0.078 RESID 628 (L): C 177.838 177.838 178.101 -0.263 RESID 628 (L): CA 59.342 59.342 57.870 1.472 RESID 628 (L): CB 41.701 41.701 41.447 0.254 RESID 628 (L): H 7.873 7.873 7.409 0.464 RESID 629 (V): N 120.503 120.503 120.372 0.131 RESID 629 (V): HA 3.483 3.483 3.574 -0.091 RESID 629 (V): C 177.552 177.552 178.153 -0.601 RESID 629 (V): CA 67.225 67.225 66.909 0.316 RESID 629 (V): CB 31.687 31.687 31.372 0.315 RESID 629 (V): H 8.246 8.246 8.059 0.187 RESID 630 (A): N 120.687 120.687 122.675 -1.988 RESID 630 (A): HA 4.032 4.032 4.042 -0.010 RESID 630 (A): C 180.849 180.849 179.310 1.539 RESID 630 (A): CA 55.414 55.414 55.198 0.216 RESID 630 (A): CB 18.092 18.092 18.078 0.014 RESID 630 (A): H 8.159 8.159 8.364 -0.204 RESID 631 (Y): N 121.083 121.083 120.359 0.724 RESID 631 (Y): HA 4.239 4.239 4.060 0.179 RESID 631 (Y): C 177.591 177.591 177.231 0.360 RESID 631 (Y): CA 61.311 61.311 61.143 0.168 RESID 631 (Y): CB 38.219 38.219 38.304 -0.085 RESID 631 (Y): H 8.102 8.102 8.210 -0.108 RESID 632 (A): N 122.444 122.444 121.719 0.725 RESID 632 (A): HA 3.682 3.682 3.865 -0.183 RESID 632 (A): C 179.014 179.014 179.653 -0.639 RESID 632 (A): CA 55.342 55.342 55.368 -0.026 RESID 632 (A): CB 19.824 19.824 18.004 1.820 RESID 632 (A): H 8.292 8.292 8.127 0.165 RESID 633 (K): N 115.912 115.912 118.444 -2.532 RESID 633 (K): HA 4.010 4.010 3.988 0.022 RESID 633 (K): C 180.004 180.004 178.692 1.312 RESID 633 (K): CA 59.704 59.704 59.130 0.574 RESID 633 (K): CB 32.667 32.667 32.030 0.637 RESID 633 (K): H 8.548 8.548 7.822 0.726 RESID 634 (K): N 123.870 123.870 120.150 3.720 RESID 634 (K): HA 4.012 4.012 3.949 0.063 RESID 634 (K): C 178.603 178.603 178.692 -0.089 RESID 634 (K): CA 59.102 59.102 59.315 -0.213 RESID 634 (K): CB 31.789 31.789 32.079 -0.290 RESID 634 (K): H 7.943 7.943 7.766 0.177 RESID 635 (V): N 119.215 119.215 118.982 0.233 RESID 635 (V): HA 3.676 3.676 3.467 0.209 RESID 635 (V): C 178.574 178.574 177.569 1.005 RESID 635 (V): CA 66.100 66.100 67.287 -1.187 RESID 635 (V): CB 31.611 31.611 31.443 0.168 RESID 635 (V): H 8.165 8.165 8.128 0.037 RESID 636 (E): N 120.094 120.094 119.807 0.287 RESID 636 (E): HA 3.862 3.862 4.016 -0.154 RESID 636 (E): C 178.666 178.666 179.111 -0.445 RESID 636 (E): CA 61.689 61.689 59.476 2.213 RESID 636 (E): CB 28.719 28.719 28.748 -0.029 RESID 636 (E): H 8.331 8.331 8.083 0.248 RESID 637 (G): N 106.839 106.839 107.987 -1.148 RESID 637 (G): C 176.614 176.614 176.319 0.295 RESID 637 (G): CA 47.337 47.337 47.377 -0.040 RESID 637 (G): H 8.145 8.145 8.265 -0.120 RESID 638 (D): N 122.731 122.731 123.015 -0.284 RESID 638 (D): HA 4.543 4.543 4.417 0.126 RESID 638 (D): C 180.109 180.109 178.940 1.169 RESID 638 (D): CA 56.894 56.894 57.609 -0.715 RESID 638 (D): CB 40.088 40.088 40.705 -0.617 RESID 638 (D): H 8.338 8.338 8.007 0.331 RESID 639 (M): N 121.055 121.055 119.021 2.034 RESID 639 (M): HA 4.389 4.389 4.242 0.147 RESID 639 (M): C 177.737 177.737 178.180 -0.443 RESID 639 (M): CA 58.675 58.675 56.459 2.216 RESID 639 (M): CB 32.530 32.530 31.801 0.729 RESID 639 (M): H 8.193 8.193 8.613 -0.420 RESID 640 (Y): N 121.235 121.235 120.278 0.957 RESID 640 (Y): HA 4.298 4.298 3.723 0.575 RESID 640 (Y): C 178.311 178.311 177.431 0.880 RESID 640 (Y): CA 61.907 61.907 61.119 0.788 RESID 640 (Y): CB 38.950 38.950 37.525 1.425 RESID 640 (Y): H 9.328 9.328 8.833 0.495 RESID 641 (E): N 115.098 115.098 117.461 -2.363 RESID 641 (E): HA 4.366 4.366 3.876 0.490 RESID 641 (E): C 178.006 178.006 178.512 -0.506 RESID 641 (E): CA 57.446 57.446 58.923 -1.477 RESID 641 (E): CB 29.702 29.702 29.061 0.641 RESID 641 (E): H 8.079 8.079 7.795 0.284 RESID 642 (S): N 112.869 112.869 115.961 -3.092 RESID 642 (S): HA 4.394 4.394 4.219 0.175 RESID 642 (S): C 175.251 175.251 176.513 -1.262 RESID 642 (S): CA 60.175 60.175 61.070 -0.895 RESID 642 (S): CB 64.388 64.388 63.524 0.864 RESID 642 (S): H 7.968 7.968 7.454 0.514 RESID 643 (A): N 123.763 123.763 123.286 0.477 RESID 643 (A): HA 4.227 4.227 4.125 0.102 RESID 643 (A): C 177.897 177.897 176.611 1.286 RESID 643 (A): CA 52.599 52.599 52.817 -0.218 RESID 643 (A): CB 19.692 19.692 16.886 2.806 RESID 643 (A): H 8.096 8.096 8.388 -0.292 RESID 644 (N): N 117.176 117.176 116.184 0.992 RESID 644 (N): HA 5.110 5.110 4.457 0.653 RESID 644 (N): C 173.978 173.978 174.890 -0.912 RESID 644 (N): CA 53.354 53.354 54.193 -0.839 RESID 644 (N): CB 40.219 40.219 39.085 1.134 RESID 644 (N): H 9.102 9.102 8.326 0.776 RESID 645 (S): N 111.225 111.225 112.614 -1.389 RESID 645 (S): HA 3.632 3.632 4.932 -1.300 RESID 645 (S): C 171.965 171.965 174.809 -2.844 RESID 645 (S): CA 56.522 56.522 57.326 -0.804 RESID 645 (S): CB 64.968 64.968 66.505 -1.537 RESID 645 (S): H 6.865 6.865 7.478 -0.613 RESID 646 (R): N 121.944 121.944 124.027 -2.083 RESID 646 (R): HA 3.186 3.186 4.238 -1.052 RESID 646 (R): C 177.709 177.709 178.548 -0.839 RESID 646 (R): CA 59.031 59.031 60.155 -1.124 RESID 646 (R): CB 30.253 30.253 29.920 0.333 RESID 646 (R): H 8.685 8.685 9.132 -0.447 RESID 647 (D): N 116.817 116.817 117.820 -1.003 RESID 647 (D): HA 4.295 4.295 4.543 -0.248 RESID 647 (D): C 178.860 178.860 178.394 0.466 RESID 647 (D): CA 57.125 57.125 57.788 -0.663 RESID 647 (D): CB 40.289 40.289 40.609 -0.320 RESID 647 (D): H 8.119 8.119 8.652 -0.533 RESID 648 (E): N 121.231 121.231 120.220 1.011 RESID 648 (E): HA 3.990 3.990 4.109 -0.119 RESID 648 (E): C 177.064 177.064 178.552 -1.488 RESID 648 (E): CA 59.262 59.262 59.542 -0.280 RESID 648 (E): CB 30.138 30.138 29.640 0.498 RESID 648 (E): H 7.799 7.799 8.062 -0.263 RESID 649 (Y): N 122.045 122.045 121.169 0.876 RESID 649 (Y): HA 3.999 3.999 4.142 -0.143 RESID 649 (Y): C 176.140 176.140 177.885 -1.745 RESID 649 (Y): CA 60.669 60.669 60.177 0.492 RESID 649 (Y): CB 38.957 38.957 38.231 0.726 RESID 649 (Y): H 7.338 7.338 8.122 -0.784 RESID 650 (Y): N 115.581 115.581 116.715 -1.134 RESID 650 (Y): HA 3.999 3.999 3.928 0.071 RESID 650 (Y): C 179.058 179.058 178.179 0.879 RESID 650 (Y): CA 60.493 60.493 62.661 -2.168 RESID 650 (Y): CB 37.642 37.642 38.000 -0.358 RESID 650 (Y): H 8.072 8.072 8.091 -0.019 RESID 651 (H): N 118.435 118.435 119.694 -1.259 RESID 651 (H): HA 4.313 4.313 4.345 -0.032 RESID 651 (H): CA 59.303 59.303 59.760 -0.457 RESID 651 (H): CB 28.256 28.256 29.669 -1.413 RESID 651 (H): H 8.311 8.311 8.058 0.253 RESID 652 (L): N 121.135 121.135 119.897 1.238 RESID 652 (L): HA 3.993 3.993 3.853 0.140 RESID 652 (L): C 180.822 180.822 179.116 1.706 RESID 652 (L): CA 57.893 57.893 58.348 -0.455 RESID 652 (L): CB 42.037 42.037 41.832 0.205 RESID 652 (L): H 9.141 9.141 8.269 0.872 RESID 653 (L): N 120.947 120.947 118.844 2.103 RESID 653 (L): HA 3.833 3.833 3.853 -0.020 RESID 653 (L): C 178.085 178.085 178.797 -0.712 RESID 653 (L): CA 58.338 58.338 58.002 0.336 RESID 653 (L): CB 41.886 41.886 41.301 0.585 RESID 653 (L): H 7.769 7.769 7.434 0.335 RESID 654 (A): N 120.863 120.863 121.470 -0.607 RESID 654 (A): HA 3.884 3.884 3.887 -0.003 RESID 654 (A): C 180.274 180.274 179.416 0.858 RESID 654 (A): CA 55.356 55.356 55.323 0.033 RESID 654 (A): CB 18.190 18.190 17.838 0.352 RESID 654 (A): H 8.111 8.111 8.364 -0.253 RESID 655 (E): N 118.047 118.047 118.446 -0.399 RESID 655 (E): HA 4.018 4.018 3.969 0.049 RESID 655 (E): C 178.311 178.311 178.977 -0.666 RESID 655 (E): CA 59.079 59.079 59.569 -0.490 RESID 655 (E): CB 29.414 29.414 29.441 -0.027 RESID 655 (E): H 8.363 8.363 8.292 0.071 RESID 656 (K): N 120.122 120.122 119.031 1.091 RESID 656 (K): HA 4.050 4.050 4.098 -0.048 RESID 656 (K): C 178.388 178.388 179.396 -1.008 RESID 656 (K): CA 58.129 58.129 58.659 -0.530 RESID 656 (K): CB 31.410 31.410 32.006 -0.596 RESID 656 (K): H 7.852 7.852 7.608 0.244 RESID 657 (I): N 118.294 118.294 120.116 -1.822 RESID 657 (I): HA 3.391 3.391 3.704 -0.313 RESID 657 (I): C 177.061 177.061 178.084 -1.023 RESID 657 (I): CA 66.526 66.526 65.577 0.949 RESID 657 (I): CB 37.900 37.900 37.936 -0.036 RESID 657 (I): H 8.199 8.199 8.218 -0.019 RESID 658 (Y): N 119.430 119.430 120.414 -0.984 RESID 658 (Y): HA 4.303 4.303 4.040 0.263 RESID 658 (Y): C 177.869 177.869 177.407 0.462 RESID 658 (Y): CA 60.869 60.869 61.647 -0.778 RESID 658 (Y): CB 38.205 38.205 38.177 0.028 RESID 658 (Y): H 8.066 8.066 8.239 -0.173 RESID 659 (K): N 118.321 118.321 119.739 -1.418 RESID 659 (K): HA 3.814 3.814 3.947 -0.133 RESID 659 (K): C 180.019 180.019 178.958 1.061 RESID 659 (K): CA 59.860 59.860 59.078 0.782 RESID 659 (K): CB 32.691 32.691 31.677 1.014 RESID 659 (K): H 8.309 8.309 8.186 0.123 RESID 660 (I): N 121.103 121.103 120.010 1.093 RESID 660 (I): HA 3.586 3.586 3.642 -0.056 RESID 660 (I): C 177.404 177.404 177.710 -0.306 RESID 660 (I): CA 66.076 66.076 64.809 1.267 RESID 660 (I): CB 38.384 38.384 37.950 0.434 RESID 660 (I): H 8.546 8.546 8.175 0.371 RESID 661 (Q): N 118.093 118.093 118.872 -0.779 RESID 661 (Q): HA 3.931 3.931 3.877 0.054 RESID 661 (Q): C 179.682 179.682 178.322 1.360 RESID 661 (Q): CA 59.868 59.868 59.423 0.445 RESID 661 (Q): CB 28.061 28.061 28.556 -0.495 RESID 661 (Q): H 8.554 8.554 8.137 0.417 RESID 662 (K): N 119.532 119.532 118.684 0.848 RESID 662 (K): HA 3.961 3.961 4.098 -0.137 RESID 662 (K): C 178.745 178.745 178.997 -0.252 RESID 662 (K): CA 58.521 58.521 58.939 -0.418 RESID 662 (K): CB 31.622 31.622 31.493 0.129 RESID 662 (K): H 8.110 8.110 7.893 0.217 RESID 663 (E): N 121.313 121.313 120.242 1.071 RESID 663 (E): HA 4.021 4.021 4.034 -0.013 RESID 663 (E): C 179.429 179.429 178.879 0.550 RESID 663 (E): CA 59.493 59.493 59.087 0.405 RESID 663 (E): CB 29.164 29.164 29.304 -0.140 RESID 663 (E): H 8.011 8.011 7.517 0.494 RESID 664 (L): N 119.460 119.460 119.393 0.067 RESID 664 (L): HA 3.918 3.918 3.889 0.029 RESID 664 (L): C 178.785 178.785 179.147 -0.362 RESID 664 (L): CA 58.174 58.174 58.106 0.068 RESID 664 (L): CB 41.905 41.905 41.536 0.369 RESID 664 (L): H 8.342 8.342 8.545 -0.203 RESID 665 (E): N 118.822 118.822 118.017 0.805 RESID 665 (E): HA 3.973 3.973 3.924 0.049 RESID 665 (E): C 179.161 179.161 179.138 0.023 RESID 665 (E): CA 58.815 58.815 59.023 -0.208 RESID 665 (E): CB 29.133 29.133 28.904 0.229 RESID 665 (E): H 8.018 8.018 7.851 0.167 RESID 666 (E): N 118.722 118.722 120.733 -2.011 RESID 666 (E): HA 3.972 3.972 4.108 -0.136 RESID 666 (E): C 179.536 179.536 179.275 0.261 RESID 666 (E): CA 58.910 58.910 58.727 0.183 RESID 666 (E): CB 28.881 28.881 29.413 -0.532 RESID 666 (E): H 8.014 8.014 7.635 0.379 RESID 667 (K): N 119.177 119.177 118.832 0.345 RESID 667 (K): HA 4.141 4.141 4.099 0.042 RESID 667 (K): C 179.425 179.425 178.989 0.436 RESID 667 (K): CA 57.383 57.383 58.116 -0.733 RESID 667 (K): CB 32.005 32.005 32.011 -0.006 RESID 667 (K): H 8.056 8.056 8.405 -0.349 RESID 668 (R): N 119.491 119.491 118.339 1.152 RESID 668 (R): HA 3.959 3.959 4.038 -0.079 RESID 668 (R): C 178.260 178.260 177.463 0.797 RESID 668 (R): CA 58.964 58.964 58.084 0.880 RESID 668 (R): CB 30.211 30.211 29.985 0.226 RESID 668 (R): H 8.218 8.218 8.021 0.197 RESID 669 (R): N 117.972 117.972 118.331 -0.359 RESID 669 (R): HA 4.170 4.170 4.122 0.048 RESID 669 (R): C 177.325 177.325 177.694 -0.369 RESID 669 (R): CA 57.551 57.551 58.490 -0.939 RESID 669 (R): CB 30.109 30.109 30.324 -0.215 RESID 669 (R): H 7.793 7.793 7.532 0.261 RESID 670 (S): N 114.336 114.336 112.520 1.816 RESID 670 (S): HA 4.410 4.410 4.434 -0.024 RESID 670 (S): C 174.266 174.266 174.868 -0.602 RESID 670 (S): CA 58.946 58.946 58.740 0.206 RESID 670 (S): CB 63.814 63.814 65.206 -1.391 RESID 670 (S): H 7.794 7.794 7.803 -0.009 RESID 671 (R): N 122.062 122.062 121.772 0.290 RESID 671 (R): HA 4.347 4.347 4.043 0.304 RESID 671 (R): C 175.272 175.272 174.817 0.455 RESID 671 (R): CA 56.121 56.121 56.503 -0.382 RESID 671 (R): CB 30.507 30.507 28.198 2.309 RESID 671 (R): H 7.740 7.740 7.658 0.082 N HA C CA CB H RESID 588 (R): 4.294 0.144 -0.105 -0.976 0.295 0.067 RESID 589 (K): 0.885 0.442 2.749 -0.200 0.721 0.534 RESID 590 (G): 3.368 ----- 1.884 3.027 ----- 1.543 RESID 591 (W): 0.785 0.018 2.391 0.296 -1.174 1.047 RESID 592 (H): 2.469 -1.200 ----- -0.286 -1.743 -1.362 RESID 593 (E): -3.074 -0.104 -0.211 -0.349 0.923 -0.876 RESID 594 (H): -1.430 0.244 ----- -0.898 0.816 -1.077 RESID 595 (V): 3.068 0.025 -0.370 1.431 -1.875 0.028 RESID 596 (T): -2.585 -0.009 -0.165 -1.024 0.315 -0.885 RESID 597 (Q): -5.499 -0.211 0.463 -0.500 -0.612 0.063 RESID 598 (D): -2.444 -0.059 -0.233 -0.701 -0.121 0.570 RESID 599 (L): 3.048 0.174 0.642 0.711 -0.141 -0.369 RESID 600 (R): -0.079 0.309 0.066 0.702 0.364 0.137 RESID 601 (S): -2.050 0.206 1.410 -0.285 0.123 0.046 RESID 602 (H): -2.017 0.134 ----- -0.451 -1.988 -0.195 RESID 603 (L): 3.303 0.068 0.365 0.124 -1.425 0.327 RESID 604 (V): 0.303 -0.129 -0.289 1.783 0.866 0.631 RESID 605 (H): -2.433 0.067 ----- -0.836 -1.506 -0.286 RESID 606 (K): -0.795 0.239 0.019 -0.847 ----- 0.346 RESID 607 (L): -0.340 -0.036 -0.545 0.801 0.446 0.020 RESID 608 (V): -0.992 -0.295 -1.222 1.467 0.676 -0.318 RESID 609 (Q): -3.270 -0.316 -0.771 -0.520 0.427 -0.375 RESID 610 (A): -1.211 -0.105 -0.754 -0.870 0.385 0.008 RESID 611 (I): -0.040 -0.359 -2.351 -0.145 0.162 0.021 RESID 612 (F): -3.214 0.089 -1.775 -2.983 -1.397 0.249 RESID 613 (P): ----- 0.143 2.144 0.645 0.513 ----- RESID 614 (T): -3.152 0.060 -0.532 -0.275 1.364 0.880 RESID 615 (P): ----- -0.413 0.477 0.348 0.357 ----- RESID 616 (D): -1.289 0.070 -2.629 0.065 -3.258 0.340 RESID 617 (P): ----- -0.145 1.720 1.116 -0.063 ----- RESID 618 (A): -1.582 -0.182 0.553 0.649 -0.379 0.164 RESID 619 (A): 0.023 0.203 -0.699 -0.041 0.262 -0.567 RESID 620 (L): -3.087 -0.175 0.752 0.094 0.615 -0.477 RESID 621 (K): -0.125 -0.059 0.132 -0.012 0.157 -0.264 RESID 622 (D): 2.407 -0.166 1.082 0.784 0.659 -0.299 RESID 623 (R): 4.696 -0.106 -0.432 0.199 -0.456 0.315 RESID 624 (R): -0.631 -0.148 0.080 -0.751 -1.764 0.742 RESID 625 (M): 1.343 0.347 0.764 -1.854 -1.519 0.301 RESID 626 (E): -1.770 0.167 0.542 -0.843 -0.700 -0.406 RESID 627 (N): -0.260 0.005 -0.250 -0.463 -1.110 -0.812 RESID 628 (L): 5.431 -0.078 -0.263 1.472 0.254 0.464 RESID 629 (V): 0.131 -0.091 -0.601 0.316 0.315 0.187 RESID 630 (A): -1.988 -0.010 1.539 0.216 0.014 -0.204 RESID 631 (Y): 0.724 0.179 0.360 0.168 -0.085 -0.108 RESID 632 (A): 0.725 -0.183 -0.639 -0.026 1.820 0.165 RESID 633 (K): -2.532 0.022 1.312 0.574 0.637 0.726 RESID 634 (K): 3.720 0.063 -0.089 -0.213 -0.290 0.177 RESID 635 (V): 0.233 0.209 1.005 -1.187 0.168 0.037 RESID 636 (E): 0.287 -0.154 -0.445 2.213 -0.029 0.248 RESID 637 (G): -1.148 ----- 0.295 -0.040 ----- -0.120 RESID 638 (D): -0.284 0.126 1.169 -0.715 -0.617 0.331 RESID 639 (M): 2.034 0.147 -0.443 2.216 0.729 -0.420 RESID 640 (Y): 0.957 0.575 0.880 0.788 1.425 0.495 RESID 641 (E): -2.363 0.490 -0.506 -1.477 0.641 0.284 RESID 642 (S): -3.092 0.175 -1.262 -0.895 0.864 0.514 RESID 643 (A): 0.477 0.102 1.286 -0.218 2.806 -0.292 RESID 644 (N): 0.992 0.653 -0.912 -0.839 1.134 0.776 RESID 645 (S): -1.389 -1.300 -2.844 -0.804 -1.537 -0.613 RESID 646 (R): -2.083 -1.052 -0.839 -1.124 0.333 -0.447 RESID 647 (D): -1.003 -0.248 0.466 -0.663 -0.320 -0.533 RESID 648 (E): 1.011 -0.119 -1.488 -0.280 0.498 -0.263 RESID 649 (Y): 0.876 -0.143 -1.745 0.492 0.726 -0.784 RESID 650 (Y): -1.134 0.071 0.879 -2.168 -0.358 -0.019 RESID 651 (H): -1.259 -0.032 ----- -0.457 -1.413 0.253 RESID 652 (L): 1.238 0.140 1.706 -0.455 0.205 0.872 RESID 653 (L): 2.103 -0.020 -0.712 0.336 0.585 0.335 RESID 654 (A): -0.607 -0.003 0.858 0.033 0.352 -0.253 RESID 655 (E): -0.399 0.049 -0.666 -0.490 -0.027 0.071 RESID 656 (K): 1.091 -0.048 -1.008 -0.530 -0.596 0.244 RESID 657 (I): -1.822 -0.313 -1.023 0.949 -0.036 -0.019 RESID 658 (Y): -0.984 0.263 0.462 -0.778 0.028 -0.173 RESID 659 (K): -1.418 -0.133 1.061 0.782 1.014 0.123 RESID 660 (I): 1.093 -0.056 -0.306 1.267 0.434 0.371 RESID 661 (Q): -0.779 0.054 1.360 0.445 -0.495 0.417 RESID 662 (K): 0.848 -0.137 -0.252 -0.418 0.129 0.217 RESID 663 (E): 1.071 -0.013 0.550 0.405 -0.140 0.494 RESID 664 (L): 0.067 0.029 -0.362 0.068 0.369 -0.203 RESID 665 (E): 0.805 0.049 0.023 -0.208 0.229 0.167 RESID 666 (E): -2.011 -0.136 0.261 0.183 -0.532 0.379 RESID 667 (K): 0.345 0.042 0.436 -0.733 -0.006 -0.349 RESID 668 (R): 1.152 -0.079 0.797 0.880 0.226 0.197 RESID 669 (R): -0.359 0.048 -0.369 -0.939 -0.215 0.261 RESID 670 (S): 1.816 -0.024 -0.602 0.206 -1.391 -0.009 RESID 671 (R): 0.290 0.304 0.455 -0.382 2.309 0.082 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 82 Average Difference: 0.113 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 87 Average Difference: 0.024 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 80 Average Difference: -0.057 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 85 Average Difference: 0.027 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 82 Average Difference: 0.027 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 82 Average Difference: -0.047 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 120.435 -0.683 RESID 587 (V): HA 4.098 4.098 4.574 -0.476 RESID 587 (V): C 176.340 176.340 175.583 0.757 RESID 587 (V): CA 62.229 62.229 60.965 1.264 RESID 587 (V): CB 32.782 32.782 34.188 -1.406 RESID 587 (V): H 8.027 8.027 7.810 0.217 RESID 588 (R): N 125.669 125.669 121.553 4.116 RESID 588 (R): HA 4.322 4.322 4.398 -0.076 RESID 588 (R): C 176.109 176.109 176.082 0.027 RESID 588 (R): CA 56.167 56.167 56.102 0.064 RESID 588 (R): CB 30.651 30.651 30.323 0.328 RESID 588 (R): H 8.528 8.528 8.443 0.085 RESID 589 (K): N 121.018 121.018 121.124 -0.106 RESID 589 (K): HA 4.186 4.186 3.913 0.273 RESID 589 (K): C 177.598 177.598 176.222 1.376 RESID 589 (K): CA 54.923 54.923 56.320 -1.397 RESID 589 (K): CB 32.589 32.589 31.879 0.710 RESID 589 (K): H 8.116 8.116 7.403 0.713 RESID 590 (G): N 112.531 112.531 113.043 -0.512 RESID 590 (G): C 176.465 176.465 173.858 2.607 RESID 590 (G): CA 47.196 47.196 45.093 2.103 RESID 590 (G): H 8.669 8.669 8.301 0.368 RESID 591 (W): N 119.435 119.435 121.127 -1.692 RESID 591 (W): HA 4.505 4.505 4.012 0.493 RESID 591 (W): C 178.177 178.177 176.045 2.132 RESID 591 (W): CA 58.128 58.128 58.587 -0.459 RESID 591 (W): CB 27.754 27.754 28.665 -0.911 RESID 591 (W): H 8.026 8.026 7.722 0.304 RESID 592 (H): N 119.340 119.340 113.827 5.513 RESID 592 (H): HA 3.501 3.501 4.321 -0.820 RESID 592 (H): CA 56.278 56.278 57.693 -1.415 RESID 592 (H): CB 28.484 28.484 29.931 -1.447 RESID 592 (H): H 7.165 7.165 8.000 -0.835 RESID 593 (E): N 116.536 116.536 119.509 -2.973 RESID 593 (E): HA 3.980 3.980 4.334 -0.354 RESID 593 (E): C 176.675 176.675 177.316 -0.641 RESID 593 (E): CA 58.108 58.108 57.873 0.235 RESID 593 (E): CB 29.180 29.180 29.341 -0.161 RESID 593 (E): H 7.726 7.726 7.849 -0.123 RESID 594 (H): N 112.885 112.885 115.575 -2.690 RESID 594 (H): HA 4.950 4.950 4.944 0.006 RESID 594 (H): CA 54.264 54.264 54.293 -0.029 RESID 594 (H): CB 29.182 29.182 28.364 0.818 RESID 594 (H): H 7.530 7.530 7.696 -0.166 RESID 595 (V): N 120.678 120.678 120.309 0.369 RESID 595 (V): HA 4.500 4.500 4.523 -0.023 RESID 595 (V): C 174.593 174.593 175.515 -0.922 RESID 595 (V): CA 62.043 62.043 61.287 0.756 RESID 595 (V): CB 33.362 33.362 35.166 -1.804 RESID 595 (V): H 7.492 7.492 7.357 0.135 RESID 596 (T): N 115.525 115.525 119.965 -4.440 RESID 596 (T): HA 4.494 4.494 4.607 -0.113 RESID 596 (T): C 175.419 175.419 175.440 -0.021 RESID 596 (T): CA 60.001 60.001 60.651 -0.650 RESID 596 (T): CB 71.072 71.072 71.014 0.058 RESID 596 (T): H 7.583 7.583 8.306 -0.723 RESID 597 (Q): N 120.346 120.346 123.232 -2.886 RESID 597 (Q): HA 3.818 3.818 4.081 -0.263 RESID 597 (Q): C 178.079 178.079 177.683 0.396 RESID 597 (Q): CA 58.754 58.754 58.977 -0.223 RESID 597 (Q): CB 28.012 28.012 28.692 -0.680 RESID 597 (Q): H 8.929 8.929 8.907 0.022 RESID 598 (D): N 117.842 117.842 120.111 -2.269 RESID 598 (D): HA 4.340 4.340 4.421 -0.081 RESID 598 (D): C 178.494 178.494 178.661 -0.167 RESID 598 (D): CA 56.893 56.893 57.422 -0.529 RESID 598 (D): CB 40.534 40.534 40.683 -0.149 RESID 598 (D): H 8.382 8.382 7.831 0.551 RESID 599 (L): N 123.174 123.174 120.004 3.170 RESID 599 (L): HA 4.243 4.243 4.018 0.225 RESID 599 (L): C 179.129 179.129 178.346 0.783 RESID 599 (L): CA 58.443 58.443 58.148 0.295 RESID 599 (L): CB 41.634 41.634 41.852 -0.218 RESID 599 (L): H 7.671 7.671 8.172 -0.501 RESID 600 (R): N 118.132 118.132 117.681 0.451 RESID 600 (R): HA 4.322 4.322 3.984 0.338 RESID 600 (R): C 179.103 179.103 178.827 0.276 RESID 600 (R): CA 60.396 60.396 59.798 0.598 RESID 600 (R): CB 30.520 30.520 30.065 0.455 RESID 600 (R): H 7.768 7.768 7.813 -0.045 RESID 601 (S): N 112.865 112.865 115.308 -2.443 RESID 601 (S): HA 4.134 4.134 4.177 -0.043 RESID 601 (S): C 177.665 177.665 176.630 1.035 RESID 601 (S): CA 61.534 61.534 61.735 -0.201 RESID 601 (S): CB 62.758 62.758 63.185 -0.427 RESID 601 (S): H 8.501 8.501 8.034 0.467 RESID 602 (H): N 121.543 121.543 123.958 -2.415 RESID 602 (H): HA 4.493 4.493 4.317 0.176 RESID 602 (H): CA 58.909 58.909 60.273 -1.364 RESID 602 (H): CB 28.089 28.089 30.053 -1.964 RESID 602 (H): H 8.098 8.098 8.480 -0.382 RESID 603 (L): N 122.394 122.394 118.637 3.757 RESID 603 (L): HA 4.028 4.028 3.969 0.059 RESID 603 (L): C 179.275 179.275 178.966 0.309 RESID 603 (L): CA 58.097 58.097 57.753 0.344 RESID 603 (L): CB 40.222 40.222 41.634 -1.412 RESID 603 (L): H 8.293 8.293 7.857 0.436 RESID 604 (V): N 120.325 120.325 119.288 1.037 RESID 604 (V): HA 3.428 3.428 3.575 -0.147 RESID 604 (V): C 178.026 178.026 178.137 -0.111 RESID 604 (V): CA 67.892 67.892 66.894 0.998 RESID 604 (V): CB 31.603 31.603 31.373 0.230 RESID 604 (V): H 8.409 8.409 7.829 0.580 RESID 605 (H): N 116.275 116.275 118.226 -1.951 RESID 605 (H): HA 4.252 4.252 4.226 0.026 RESID 605 (H): CA 59.091 59.091 61.002 -1.911 RESID 605 (H): CB 27.880 27.880 29.298 -1.418 RESID 605 (H): H 7.908 7.908 7.861 0.047 RESID 606 (K): N 119.506 119.506 120.293 -0.787 RESID 606 (K): HA 4.273 4.273 3.971 0.302 RESID 606 (K): C 178.947 178.947 178.879 0.068 RESID 606 (K): CA 58.804 58.804 59.788 -0.984 RESID 606 (K): H 8.092 8.092 7.596 0.496 RESID 607 (L): N 121.321 121.321 120.613 0.708 RESID 607 (L): HA 3.958 3.958 4.033 -0.075 RESID 607 (L): C 177.899 177.899 178.551 -0.652 RESID 607 (L): CA 58.826 58.826 57.870 0.956 RESID 607 (L): CB 42.523 42.523 42.091 0.432 RESID 607 (L): H 7.994 7.994 7.463 0.531 RESID 608 (V): N 118.191 118.191 118.585 -0.394 RESID 608 (V): HA 3.347 3.347 3.591 -0.244 RESID 608 (V): C 177.033 177.033 178.108 -1.075 RESID 608 (V): CA 67.943 67.943 66.981 0.962 RESID 608 (V): CB 31.652 31.652 31.611 0.041 RESID 608 (V): H 8.036 8.036 7.735 0.301 RESID 609 (Q): N 116.772 116.772 119.858 -3.086 RESID 609 (Q): HA 3.888 3.888 4.042 -0.154 RESID 609 (Q): C 176.992 176.992 177.644 -0.652 RESID 609 (Q): CA 58.108 58.108 58.351 -0.243 RESID 609 (Q): CB 29.153 29.153 28.603 0.550 RESID 609 (Q): H 8.108 8.108 8.497 -0.389 RESID 610 (A): N 119.316 119.316 120.624 -1.308 RESID 610 (A): HA 4.033 4.033 4.179 -0.146 RESID 610 (A): C 178.498 178.498 179.414 -0.916 RESID 610 (A): CA 53.778 53.778 54.490 -0.712 RESID 610 (A): CB 19.392 19.392 18.638 0.754 RESID 610 (A): H 7.756 7.756 7.925 -0.169 RESID 611 (I): N 115.839 115.839 116.154 -0.315 RESID 611 (I): HA 3.675 3.675 3.971 -0.296 RESID 611 (I): C 174.299 174.299 176.568 -2.269 RESID 611 (I): CA 63.725 63.725 63.754 -0.029 RESID 611 (I): CB 39.306 39.306 38.880 0.426 RESID 611 (I): H 7.498 7.498 7.283 0.215 RESID 612 (F): N 116.531 116.531 119.070 -2.539 RESID 612 (F): HA 5.096 5.096 4.943 0.153 RESID 612 (F): C 171.610 171.610 173.254 -1.644 RESID 612 (F): CA 51.716 51.716 54.745 -3.029 RESID 612 (F): CB 39.682 39.682 41.050 -1.368 RESID 612 (F): H 8.235 8.235 7.774 0.461 RESID 613 (P): HA 4.573 4.573 4.942 -0.369 RESID 613 (P): C 178.269 178.269 176.593 1.676 RESID 613 (P): CA 64.778 64.778 63.232 1.546 RESID 613 (P): CB 32.444 32.444 31.783 0.661 RESID 614 (T): N 109.561 109.561 112.977 -3.416 RESID 614 (T): HA 4.470 4.470 4.344 0.126 RESID 614 (T): C 172.048 172.048 172.491 -0.443 RESID 614 (T): CA 58.106 58.106 58.669 -0.563 RESID 614 (T): CB 69.549 69.549 68.416 1.133 RESID 614 (T): H 8.025 8.025 7.306 0.719 RESID 615 (P): HA 3.990 3.990 4.490 -0.500 RESID 615 (P): C 176.462 176.462 175.964 0.498 RESID 615 (P): CA 62.692 62.692 62.273 0.420 RESID 615 (P): CB 31.302 31.302 30.718 0.584 RESID 616 (D): N 122.743 122.743 124.037 -1.294 RESID 616 (D): HA 4.753 4.753 4.686 0.067 RESID 616 (D): C 174.226 174.226 176.932 -2.706 RESID 616 (D): CA 51.858 51.858 51.773 0.085 RESID 616 (D): CB 39.930 39.930 42.865 -2.935 RESID 616 (D): H 8.145 8.145 7.756 0.389 RESID 617 (P): HA 4.110 4.110 4.214 -0.104 RESID 617 (P): C 178.885 178.885 177.075 1.810 RESID 617 (P): CA 66.015 66.015 64.889 1.125 RESID 617 (P): CB 31.934 31.934 32.033 -0.099 RESID 618 (A): N 118.548 118.548 119.552 -1.004 RESID 618 (A): HA 4.083 4.083 4.307 -0.224 RESID 618 (A): C 180.518 180.518 180.095 0.423 RESID 618 (A): CA 54.722 54.722 53.880 0.842 RESID 618 (A): CB 18.191 18.191 18.529 -0.338 RESID 618 (A): H 8.093 8.093 8.171 -0.078 RESID 619 (A): N 122.623 122.623 122.714 -0.091 RESID 619 (A): HA 4.325 4.325 4.140 0.185 RESID 619 (A): C 179.318 179.318 179.952 -0.634 RESID 619 (A): CA 54.685 54.685 54.753 -0.068 RESID 619 (A): CB 18.655 18.655 18.551 0.104 RESID 619 (A): H 8.039 8.039 8.304 -0.265 RESID 620 (L): N 114.041 114.041 116.228 -2.187 RESID 620 (L): HA 4.047 4.047 4.304 -0.258 RESID 620 (L): C 178.288 178.288 177.476 0.812 RESID 620 (L): CA 57.139 57.139 56.697 0.443 RESID 620 (L): CB 42.147 42.147 41.602 0.545 RESID 620 (L): H 7.606 7.606 8.367 -0.761 RESID 621 (K): N 115.255 115.255 116.744 -1.489 RESID 621 (K): HA 4.337 4.337 4.438 -0.101 RESID 621 (K): C 175.867 175.867 175.861 0.006 RESID 621 (K): CA 55.453 55.453 54.817 0.636 RESID 621 (K): CB 32.881 32.881 32.515 0.366 RESID 621 (K): H 7.272 7.272 7.453 -0.181 RESID 622 (D): N 123.382 123.382 120.486 2.896 RESID 622 (D): HA 4.493 4.493 4.704 -0.211 RESID 622 (D): C 178.117 178.117 176.846 1.271 RESID 622 (D): CA 53.884 53.884 53.054 0.829 RESID 622 (D): CB 43.987 43.987 43.018 0.969 RESID 622 (D): H 7.454 7.454 7.595 -0.141 RESID 623 (R): N 130.356 130.356 126.296 4.060 RESID 623 (R): HA 4.087 4.087 4.209 -0.122 RESID 623 (R): C 178.321 178.321 178.229 0.092 RESID 623 (R): CA 58.789 58.789 58.662 0.127 RESID 623 (R): CB 29.511 29.511 30.125 -0.614 RESID 623 (R): H 9.107 9.107 8.754 0.353 RESID 624 (R): N 119.125 119.125 119.768 -0.643 RESID 624 (R): HA 3.834 3.834 4.055 -0.221 RESID 624 (R): C 178.521 178.521 178.395 0.126 RESID 624 (R): CA 58.679 58.679 58.816 -0.137 RESID 624 (R): CB 28.099 28.099 29.803 -1.704 RESID 624 (R): H 9.582 9.582 7.860 1.722 RESID 625 (M): N 120.202 120.202 118.347 1.855 RESID 625 (M): HA 4.527 4.527 4.133 0.394 RESID 625 (M): C 178.749 178.749 177.683 1.066 RESID 625 (M): CA 56.796 56.796 59.145 -2.349 RESID 625 (M): CB 30.890 30.890 32.429 -1.539 RESID 625 (M): H 7.953 7.953 8.114 -0.161 RESID 626 (E): N 117.897 117.897 118.327 -0.430 RESID 626 (E): HA 4.060 4.060 3.935 0.125 RESID 626 (E): C 179.640 179.640 178.810 0.830 RESID 626 (E): CA 58.980 58.980 59.723 -0.743 RESID 626 (E): CB 28.532 28.532 28.858 -0.326 RESID 626 (E): H 7.431 7.431 7.858 -0.427 RESID 627 (N): N 117.950 117.950 117.611 0.339 RESID 627 (N): HA 4.489 4.489 4.472 0.017 RESID 627 (N): C 177.540 177.540 177.803 -0.263 RESID 627 (N): CA 55.798 55.798 55.906 -0.108 RESID 627 (N): CB 37.504 37.504 38.269 -0.765 RESID 627 (N): H 7.442 7.442 7.673 -0.231 RESID 628 (L): N 124.396 124.396 119.119 5.277 RESID 628 (L): HA 4.189 4.189 4.243 -0.054 RESID 628 (L): C 177.838 177.838 178.063 -0.225 RESID 628 (L): CA 59.342 59.342 57.959 1.383 RESID 628 (L): CB 41.701 41.701 41.427 0.274 RESID 628 (L): H 7.873 7.873 7.416 0.457 RESID 629 (V): N 120.503 120.503 120.182 0.321 RESID 629 (V): HA 3.483 3.483 3.505 -0.022 RESID 629 (V): C 177.552 177.552 178.181 -0.629 RESID 629 (V): CA 67.225 67.225 66.732 0.493 RESID 629 (V): CB 31.687 31.687 31.354 0.333 RESID 629 (V): H 8.246 8.246 7.597 0.649 RESID 630 (A): N 120.687 120.687 122.500 -1.813 RESID 630 (A): HA 4.032 4.032 4.005 0.027 RESID 630 (A): C 180.849 180.849 179.256 1.593 RESID 630 (A): CA 55.414 55.414 55.165 0.249 RESID 630 (A): CB 18.092 18.092 18.070 0.022 RESID 630 (A): H 8.159 8.159 8.478 -0.319 RESID 631 (Y): N 121.083 121.083 120.172 0.911 RESID 631 (Y): HA 4.239 4.239 4.048 0.191 RESID 631 (Y): C 177.591 177.591 177.139 0.452 RESID 631 (Y): CA 61.311 61.311 60.800 0.511 RESID 631 (Y): CB 38.219 38.219 38.232 -0.013 RESID 631 (Y): H 8.102 8.102 8.019 0.083 RESID 632 (A): N 122.444 122.444 121.293 1.151 RESID 632 (A): HA 3.682 3.682 3.806 -0.124 RESID 632 (A): C 179.014 179.014 179.582 -0.568 RESID 632 (A): CA 55.342 55.342 55.287 0.055 RESID 632 (A): CB 19.824 19.824 17.893 1.931 RESID 632 (A): H 8.292 8.292 7.829 0.463 RESID 633 (K): N 115.912 115.912 118.218 -2.306 RESID 633 (K): HA 4.010 4.010 3.929 0.081 RESID 633 (K): C 180.004 180.004 179.103 0.901 RESID 633 (K): CA 59.704 59.704 59.384 0.320 RESID 633 (K): CB 32.667 32.667 31.965 0.702 RESID 633 (K): H 8.548 8.548 7.677 0.871 RESID 634 (K): N 123.870 123.870 120.258 3.612 RESID 634 (K): HA 4.012 4.012 3.889 0.123 RESID 634 (K): C 178.603 178.603 178.640 -0.037 RESID 634 (K): CA 59.102 59.102 59.848 -0.746 RESID 634 (K): CB 31.789 31.789 32.141 -0.352 RESID 634 (K): H 7.943 7.943 7.695 0.248 RESID 635 (V): N 119.215 119.215 119.225 -0.010 RESID 635 (V): HA 3.676 3.676 3.518 0.158 RESID 635 (V): C 178.574 178.574 177.661 0.913 RESID 635 (V): CA 66.100 66.100 66.541 -0.441 RESID 635 (V): CB 31.611 31.611 30.968 0.643 RESID 635 (V): H 8.165 8.165 8.032 0.133 RESID 636 (E): N 120.094 120.094 120.208 -0.114 RESID 636 (E): HA 3.862 3.862 4.096 -0.234 RESID 636 (E): C 178.666 178.666 179.326 -0.660 RESID 636 (E): CA 61.689 61.689 59.469 2.220 RESID 636 (E): CB 28.719 28.719 28.475 0.244 RESID 636 (E): H 8.331 8.331 8.542 -0.211 RESID 637 (G): N 106.839 106.839 108.215 -1.376 RESID 637 (G): C 176.614 176.614 176.032 0.582 RESID 637 (G): CA 47.337 47.337 46.730 0.607 RESID 637 (G): H 8.145 8.145 8.279 -0.134 RESID 638 (D): N 122.731 122.731 122.772 -0.041 RESID 638 (D): HA 4.543 4.543 4.406 0.137 RESID 638 (D): C 180.109 180.109 178.705 1.404 RESID 638 (D): CA 56.894 56.894 56.712 0.182 RESID 638 (D): CB 40.088 40.088 41.121 -1.033 RESID 638 (D): H 8.338 8.338 8.088 0.250 RESID 639 (M): N 121.055 121.055 118.613 2.442 RESID 639 (M): HA 4.389 4.389 4.141 0.248 RESID 639 (M): C 177.737 177.737 178.271 -0.534 RESID 639 (M): CA 58.675 58.675 57.485 1.190 RESID 639 (M): CB 32.530 32.530 31.638 0.892 RESID 639 (M): H 8.193 8.193 8.651 -0.458 RESID 640 (Y): N 121.235 121.235 119.522 1.713 RESID 640 (Y): HA 4.298 4.298 3.659 0.639 RESID 640 (Y): C 178.311 178.311 177.760 0.551 RESID 640 (Y): CA 61.907 61.907 61.846 0.061 RESID 640 (Y): CB 38.950 38.950 37.949 1.001 RESID 640 (Y): H 9.328 9.328 8.072 1.256 RESID 641 (E): N 115.098 115.098 117.450 -2.352 RESID 641 (E): HA 4.366 4.366 3.972 0.394 RESID 641 (E): C 178.006 178.006 178.456 -0.450 RESID 641 (E): CA 57.446 57.446 58.835 -1.389 RESID 641 (E): CB 29.702 29.702 29.142 0.560 RESID 641 (E): H 8.079 8.079 7.666 0.413 RESID 642 (S): N 112.869 112.869 115.016 -2.147 RESID 642 (S): HA 4.394 4.394 4.223 0.171 RESID 642 (S): C 175.251 175.251 176.553 -1.302 RESID 642 (S): CA 60.175 60.175 60.454 -0.279 RESID 642 (S): CB 64.388 64.388 63.289 1.099 RESID 642 (S): H 7.968 7.968 7.562 0.406 RESID 643 (A): N 123.763 123.763 123.804 -0.041 RESID 643 (A): HA 4.227 4.227 3.997 0.230 RESID 643 (A): C 177.897 177.897 176.454 1.443 RESID 643 (A): CA 52.599 52.599 52.652 -0.053 RESID 643 (A): CB 19.692 19.692 16.582 3.110 RESID 643 (A): H 8.096 8.096 8.237 -0.141 RESID 644 (N): N 117.176 117.176 115.648 1.528 RESID 644 (N): HA 5.110 5.110 4.215 0.895 RESID 644 (N): C 173.978 173.978 174.127 -0.149 RESID 644 (N): CA 53.354 53.354 53.632 -0.278 RESID 644 (N): CB 40.219 40.219 38.605 1.615 RESID 644 (N): H 9.102 9.102 8.041 1.061 RESID 645 (S): N 111.225 111.225 111.976 -0.751 RESID 645 (S): HA 3.632 3.632 4.576 -0.944 RESID 645 (S): C 171.965 171.965 174.025 -2.060 RESID 645 (S): CA 56.522 56.522 57.209 -0.687 RESID 645 (S): CB 64.968 64.968 66.055 -1.087 RESID 645 (S): H 6.865 6.865 7.254 -0.389 RESID 646 (R): N 121.944 121.944 124.021 -2.077 RESID 646 (R): HA 3.186 3.186 4.201 -1.015 RESID 646 (R): C 177.709 177.709 178.279 -0.570 RESID 646 (R): CA 59.031 59.031 59.952 -0.921 RESID 646 (R): CB 30.253 30.253 29.900 0.353 RESID 646 (R): H 8.685 8.685 8.920 -0.235 RESID 647 (D): N 116.817 116.817 118.752 -1.935 RESID 647 (D): HA 4.295 4.295 4.500 -0.205 RESID 647 (D): C 178.860 178.860 178.526 0.334 RESID 647 (D): CA 57.125 57.125 57.678 -0.553 RESID 647 (D): CB 40.289 40.289 40.749 -0.460 RESID 647 (D): H 8.119 8.119 8.562 -0.443 RESID 648 (E): N 121.231 121.231 120.506 0.725 RESID 648 (E): HA 3.990 3.990 4.126 -0.136 RESID 648 (E): C 177.064 177.064 178.648 -1.584 RESID 648 (E): CA 59.262 59.262 59.449 -0.187 RESID 648 (E): CB 30.138 30.138 29.049 1.089 RESID 648 (E): H 7.799 7.799 8.639 -0.840 RESID 649 (Y): N 122.045 122.045 120.784 1.261 RESID 649 (Y): HA 3.999 3.999 4.149 -0.150 RESID 649 (Y): C 176.140 176.140 177.933 -1.793 RESID 649 (Y): CA 60.669 60.669 59.907 0.762 RESID 649 (Y): CB 38.957 38.957 38.153 0.804 RESID 649 (Y): H 7.338 7.338 8.001 -0.663 RESID 650 (Y): N 115.581 115.581 117.075 -1.494 RESID 650 (Y): HA 3.999 3.999 3.971 0.028 RESID 650 (Y): C 179.058 179.058 178.421 0.637 RESID 650 (Y): CA 60.493 60.493 62.930 -2.437 RESID 650 (Y): CB 37.642 37.642 37.817 -0.175 RESID 650 (Y): H 8.072 8.072 7.985 0.087 RESID 651 (H): N 118.435 118.435 119.606 -1.171 RESID 651 (H): HA 4.313 4.313 4.312 0.001 RESID 651 (H): CA 59.303 59.303 60.384 -1.081 RESID 651 (H): CB 28.256 28.256 29.990 -1.734 RESID 651 (H): H 8.311 8.311 8.055 0.256 RESID 652 (L): N 121.135 121.135 120.153 0.982 RESID 652 (L): HA 3.993 3.993 3.988 0.005 RESID 652 (L): C 180.822 180.822 178.722 2.100 RESID 652 (L): CA 57.893 57.893 58.405 -0.512 RESID 652 (L): CB 42.037 42.037 41.764 0.273 RESID 652 (L): H 9.141 9.141 8.412 0.729 RESID 653 (L): N 120.947 120.947 119.041 1.906 RESID 653 (L): HA 3.833 3.833 3.915 -0.082 RESID 653 (L): C 178.085 178.085 178.898 -0.813 RESID 653 (L): CA 58.338 58.338 58.316 0.022 RESID 653 (L): CB 41.886 41.886 41.402 0.484 RESID 653 (L): H 7.769 7.769 7.623 0.146 RESID 654 (A): N 120.863 120.863 121.149 -0.286 RESID 654 (A): HA 3.884 3.884 3.942 -0.058 RESID 654 (A): C 180.274 180.274 179.627 0.647 RESID 654 (A): CA 55.356 55.356 55.289 0.067 RESID 654 (A): CB 18.190 18.190 17.916 0.274 RESID 654 (A): H 8.111 8.111 8.175 -0.064 RESID 655 (E): N 118.047 118.047 118.781 -0.734 RESID 655 (E): HA 4.018 4.018 4.092 -0.074 RESID 655 (E): C 178.311 178.311 179.082 -0.771 RESID 655 (E): CA 59.079 59.079 59.682 -0.603 RESID 655 (E): CB 29.414 29.414 29.705 -0.291 RESID 655 (E): H 8.363 8.363 8.320 0.043 RESID 656 (K): N 120.122 120.122 118.812 1.310 RESID 656 (K): HA 4.050 4.050 4.154 -0.104 RESID 656 (K): C 178.388 178.388 179.417 -1.029 RESID 656 (K): CA 58.129 58.129 58.416 -0.287 RESID 656 (K): CB 31.410 31.410 31.910 -0.500 RESID 656 (K): H 7.852 7.852 7.841 0.011 RESID 657 (I): N 118.294 118.294 120.223 -1.929 RESID 657 (I): HA 3.391 3.391 3.725 -0.334 RESID 657 (I): C 177.061 177.061 177.962 -0.901 RESID 657 (I): CA 66.526 66.526 65.543 0.983 RESID 657 (I): CB 37.900 37.900 37.903 -0.003 RESID 657 (I): H 8.199 8.199 8.242 -0.043 RESID 658 (Y): N 119.430 119.430 120.818 -1.388 RESID 658 (Y): HA 4.303 4.303 4.401 -0.098 RESID 658 (Y): C 177.869 177.869 177.718 0.151 RESID 658 (Y): CA 60.869 60.869 60.708 0.161 RESID 658 (Y): CB 38.205 38.205 38.301 -0.096 RESID 658 (Y): H 8.066 8.066 7.937 0.129 RESID 659 (K): N 118.321 118.321 119.241 -0.920 RESID 659 (K): HA 3.814 3.814 3.955 -0.141 RESID 659 (K): C 180.019 180.019 179.167 0.852 RESID 659 (K): CA 59.860 59.860 59.023 0.837 RESID 659 (K): CB 32.691 32.691 31.752 0.939 RESID 659 (K): H 8.309 8.309 8.027 0.282 RESID 660 (I): N 121.103 121.103 120.417 0.686 RESID 660 (I): HA 3.586 3.586 3.668 -0.082 RESID 660 (I): C 177.404 177.404 177.912 -0.508 RESID 660 (I): CA 66.076 66.076 64.990 1.086 RESID 660 (I): CB 38.384 38.384 37.870 0.514 RESID 660 (I): H 8.546 8.546 7.982 0.564 RESID 661 (Q): N 118.093 118.093 118.669 -0.576 RESID 661 (Q): HA 3.931 3.931 3.876 0.055 RESID 661 (Q): C 179.682 179.682 178.163 1.519 RESID 661 (Q): CA 59.868 59.868 59.071 0.797 RESID 661 (Q): CB 28.061 28.061 28.376 -0.315 RESID 661 (Q): H 8.554 8.554 8.008 0.546 RESID 662 (K): N 119.532 119.532 120.177 -0.645 RESID 662 (K): HA 3.961 3.961 3.804 0.157 RESID 662 (K): C 178.745 178.745 178.792 -0.047 RESID 662 (K): CA 58.521 58.521 59.469 -0.948 RESID 662 (K): CB 31.622 31.622 32.175 -0.553 RESID 662 (K): H 8.110 8.110 8.236 -0.126 RESID 663 (E): N 121.313 121.313 119.678 1.635 RESID 663 (E): HA 4.021 4.021 4.044 -0.023 RESID 663 (E): C 179.429 179.429 179.267 0.162 RESID 663 (E): CA 59.493 59.493 59.185 0.308 RESID 663 (E): CB 29.164 29.164 29.231 -0.067 RESID 663 (E): H 8.011 8.011 7.902 0.109 RESID 664 (L): N 119.460 119.460 119.686 -0.226 RESID 664 (L): HA 3.918 3.918 3.935 -0.017 RESID 664 (L): C 178.785 178.785 178.996 -0.211 RESID 664 (L): CA 58.174 58.174 58.095 0.079 RESID 664 (L): CB 41.905 41.905 41.521 0.384 RESID 664 (L): H 8.342 8.342 8.356 -0.014 RESID 665 (E): N 118.822 118.822 119.781 -0.959 RESID 665 (E): HA 3.973 3.973 3.926 0.047 RESID 665 (E): C 179.161 179.161 179.068 0.093 RESID 665 (E): CA 58.815 58.815 59.680 -0.865 RESID 665 (E): CB 29.133 29.133 29.466 -0.333 RESID 665 (E): H 8.018 8.018 7.809 0.209 RESID 666 (E): N 118.722 118.722 119.233 -0.511 RESID 666 (E): HA 3.972 3.972 4.001 -0.029 RESID 666 (E): C 179.536 179.536 179.265 0.271 RESID 666 (E): CA 58.910 58.910 59.078 -0.168 RESID 666 (E): CB 28.881 28.881 29.564 -0.683 RESID 666 (E): H 8.014 8.014 8.055 -0.041 RESID 667 (K): N 119.177 119.177 118.840 0.337 RESID 667 (K): HA 4.141 4.141 4.041 0.100 RESID 667 (K): C 179.425 179.425 179.164 0.261 RESID 667 (K): CA 57.383 57.383 58.282 -0.899 RESID 667 (K): CB 32.005 32.005 32.073 -0.068 RESID 667 (K): H 8.056 8.056 8.430 -0.374 RESID 668 (R): N 119.491 119.491 118.239 1.252 RESID 668 (R): HA 3.959 3.959 4.138 -0.179 RESID 668 (R): C 178.260 178.260 178.303 -0.043 RESID 668 (R): CA 58.964 58.964 57.730 1.234 RESID 668 (R): CB 30.211 30.211 29.997 0.214 RESID 668 (R): H 8.218 8.218 7.818 0.400 RESID 669 (R): N 117.972 117.972 117.545 0.427 RESID 669 (R): HA 4.170 4.170 4.231 -0.061 RESID 669 (R): C 177.325 177.325 177.723 -0.398 RESID 669 (R): CA 57.551 57.551 58.183 -0.632 RESID 669 (R): CB 30.109 30.109 30.434 -0.325 RESID 669 (R): H 7.793 7.793 7.822 -0.029 RESID 670 (S): N 114.336 114.336 112.051 2.285 RESID 670 (S): HA 4.410 4.410 4.503 -0.093 RESID 670 (S): C 174.266 174.266 173.232 1.034 RESID 670 (S): CA 58.946 58.946 57.879 1.067 RESID 670 (S): CB 63.814 63.814 63.589 0.225 RESID 670 (S): H 7.794 7.794 7.629 0.165 RESID 671 (R): N 122.062 122.062 119.284 2.778 RESID 671 (R): HA 4.347 4.347 3.989 0.358 RESID 671 (R): C 175.272 175.272 175.031 0.241 RESID 671 (R): CA 56.121 56.121 56.937 -0.816 RESID 671 (R): CB 30.507 30.507 27.478 3.029 RESID 671 (R): H 7.740 7.740 7.400 0.340 N HA C CA CB H RESID 588 (R): 4.116 -0.076 0.027 0.064 0.328 0.085 RESID 589 (K): -0.106 0.273 1.376 -1.397 0.710 0.713 RESID 590 (G): -0.512 ----- 2.607 2.103 ----- 0.368 RESID 591 (W): -1.692 0.493 2.132 -0.459 -0.911 0.304 RESID 592 (H): 5.513 -0.820 ----- -1.415 -1.447 -0.835 RESID 593 (E): -2.973 -0.354 -0.641 0.235 -0.161 -0.123 RESID 594 (H): -2.690 0.006 ----- -0.029 0.818 -0.166 RESID 595 (V): 0.369 -0.023 -0.922 0.756 -1.804 0.135 RESID 596 (T): -4.440 -0.113 -0.021 -0.650 0.058 -0.723 RESID 597 (Q): -2.886 -0.263 0.396 -0.223 -0.680 0.022 RESID 598 (D): -2.269 -0.081 -0.167 -0.529 -0.149 0.551 RESID 599 (L): 3.170 0.225 0.783 0.295 -0.218 -0.501 RESID 600 (R): 0.451 0.338 0.276 0.598 0.455 -0.045 RESID 601 (S): -2.443 -0.043 1.035 -0.201 -0.427 0.467 RESID 602 (H): -2.415 0.176 ----- -1.364 -1.964 -0.382 RESID 603 (L): 3.757 0.059 0.309 0.344 -1.412 0.436 RESID 604 (V): 1.037 -0.147 -0.111 0.998 0.230 0.580 RESID 605 (H): -1.951 0.026 ----- -1.911 -1.418 0.047 RESID 606 (K): -0.787 0.302 0.068 -0.984 ----- 0.496 RESID 607 (L): 0.708 -0.075 -0.652 0.956 0.432 0.531 RESID 608 (V): -0.394 -0.244 -1.075 0.962 0.041 0.301 RESID 609 (Q): -3.086 -0.154 -0.652 -0.243 0.550 -0.389 RESID 610 (A): -1.308 -0.146 -0.916 -0.712 0.754 -0.169 RESID 611 (I): -0.315 -0.296 -2.269 -0.029 0.426 0.215 RESID 612 (F): -2.539 0.153 -1.644 -3.029 -1.368 0.461 RESID 613 (P): ----- -0.369 1.676 1.546 0.661 ----- RESID 614 (T): -3.416 0.126 -0.443 -0.563 1.133 0.719 RESID 615 (P): ----- -0.500 0.498 0.420 0.584 ----- RESID 616 (D): -1.294 0.067 -2.706 0.085 -2.935 0.389 RESID 617 (P): ----- -0.104 1.810 1.125 -0.099 ----- RESID 618 (A): -1.004 -0.224 0.423 0.842 -0.338 -0.078 RESID 619 (A): -0.091 0.185 -0.634 -0.068 0.104 -0.265 RESID 620 (L): -2.187 -0.258 0.812 0.443 0.545 -0.761 RESID 621 (K): -1.489 -0.101 0.006 0.636 0.366 -0.181 RESID 622 (D): 2.896 -0.211 1.271 0.829 0.969 -0.141 RESID 623 (R): 4.060 -0.122 0.092 0.127 -0.614 0.353 RESID 624 (R): -0.643 -0.221 0.126 -0.137 -1.704 1.722 RESID 625 (M): 1.855 0.394 1.066 -2.349 -1.539 -0.161 RESID 626 (E): -0.430 0.125 0.830 -0.743 -0.326 -0.427 RESID 627 (N): 0.339 0.017 -0.263 -0.108 -0.765 -0.231 RESID 628 (L): 5.277 -0.054 -0.225 1.383 0.274 0.457 RESID 629 (V): 0.321 -0.022 -0.629 0.493 0.333 0.649 RESID 630 (A): -1.813 0.027 1.593 0.249 0.022 -0.319 RESID 631 (Y): 0.911 0.191 0.452 0.511 -0.013 0.083 RESID 632 (A): 1.151 -0.124 -0.568 0.055 1.931 0.463 RESID 633 (K): -2.306 0.081 0.901 0.320 0.702 0.871 RESID 634 (K): 3.612 0.123 -0.037 -0.746 -0.352 0.248 RESID 635 (V): -0.010 0.158 0.913 -0.441 0.643 0.133 RESID 636 (E): -0.114 -0.234 -0.660 2.220 0.244 -0.211 RESID 637 (G): -1.376 ----- 0.582 0.607 ----- -0.134 RESID 638 (D): -0.041 0.137 1.404 0.182 -1.033 0.250 RESID 639 (M): 2.442 0.248 -0.534 1.190 0.892 -0.458 RESID 640 (Y): 1.713 0.639 0.551 0.061 1.001 1.256 RESID 641 (E): -2.352 0.394 -0.450 -1.389 0.560 0.413 RESID 642 (S): -2.147 0.171 -1.302 -0.279 1.099 0.406 RESID 643 (A): -0.041 0.230 1.443 -0.053 3.110 -0.141 RESID 644 (N): 1.528 0.895 -0.149 -0.278 1.615 1.061 RESID 645 (S): -0.751 -0.944 -2.060 -0.687 -1.087 -0.389 RESID 646 (R): -2.077 -1.015 -0.570 -0.921 0.353 -0.235 RESID 647 (D): -1.935 -0.205 0.334 -0.553 -0.460 -0.443 RESID 648 (E): 0.725 -0.136 -1.584 -0.187 1.089 -0.840 RESID 649 (Y): 1.261 -0.150 -1.793 0.762 0.804 -0.663 RESID 650 (Y): -1.494 0.028 0.637 -2.437 -0.175 0.087 RESID 651 (H): -1.171 0.001 ----- -1.081 -1.734 0.256 RESID 652 (L): 0.982 0.005 2.100 -0.512 0.273 0.729 RESID 653 (L): 1.906 -0.082 -0.813 0.022 0.484 0.146 RESID 654 (A): -0.286 -0.058 0.647 0.067 0.274 -0.064 RESID 655 (E): -0.734 -0.074 -0.771 -0.603 -0.291 0.043 RESID 656 (K): 1.310 -0.104 -1.029 -0.287 -0.500 0.011 RESID 657 (I): -1.929 -0.334 -0.901 0.983 -0.003 -0.043 RESID 658 (Y): -1.388 -0.098 0.151 0.161 -0.096 0.129 RESID 659 (K): -0.920 -0.141 0.852 0.837 0.939 0.282 RESID 660 (I): 0.686 -0.082 -0.508 1.086 0.514 0.564 RESID 661 (Q): -0.576 0.055 1.519 0.797 -0.315 0.546 RESID 662 (K): -0.645 0.157 -0.047 -0.948 -0.553 -0.126 RESID 663 (E): 1.635 -0.023 0.162 0.308 -0.067 0.109 RESID 664 (L): -0.226 -0.017 -0.211 0.079 0.384 -0.014 RESID 665 (E): -0.959 0.047 0.093 -0.865 -0.333 0.209 RESID 666 (E): -0.511 -0.029 0.271 -0.168 -0.683 -0.041 RESID 667 (K): 0.337 0.100 0.261 -0.899 -0.068 -0.374 RESID 668 (R): 1.252 -0.179 -0.043 1.234 0.214 0.400 RESID 669 (R): 0.427 -0.061 -0.398 -0.632 -0.325 -0.029 RESID 670 (S): 2.285 -0.093 1.034 1.067 0.225 0.165 RESID 671 (R): 2.778 0.358 0.241 -0.816 3.029 0.340 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 82 Average Difference: 0.110 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 87 Average Difference: 0.029 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 80 Average Difference: -0.076 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 85 Average Difference: 0.031 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 82 Average Difference: -0.005 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 82 Average Difference: -0.114 +/- 0.456 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.800 -0.048 RESID 587 (V): HA 4.098 4.098 4.423 -0.325 RESID 587 (V): C 176.340 176.340 175.651 0.689 RESID 587 (V): CA 62.229 62.229 59.932 2.297 RESID 587 (V): CB 32.782 32.782 34.982 -2.200 RESID 587 (V): H 8.027 8.027 7.709 0.318 RESID 588 (R): N 125.669 125.669 121.699 3.970 RESID 588 (R): HA 4.322 4.322 4.145 0.177 RESID 588 (R): C 176.109 176.109 175.906 0.203 RESID 588 (R): CA 56.167 56.167 56.318 -0.151 RESID 588 (R): CB 30.651 30.651 29.763 0.888 RESID 588 (R): H 8.528 8.528 8.422 0.106 RESID 589 (K): N 121.018 121.018 121.212 -0.194 RESID 589 (K): HA 4.186 4.186 3.854 0.332 RESID 589 (K): C 177.598 177.598 176.079 1.519 RESID 589 (K): CA 54.923 54.923 56.699 -1.776 RESID 589 (K): CB 32.589 32.589 32.067 0.522 RESID 589 (K): H 8.116 8.116 7.603 0.513 RESID 590 (G): N 112.531 112.531 112.844 -0.313 RESID 590 (G): C 176.465 176.465 173.588 2.877 RESID 590 (G): CA 47.196 47.196 44.221 2.975 RESID 590 (G): H 8.669 8.669 7.829 0.840 RESID 591 (W): N 119.435 119.435 121.793 -2.358 RESID 591 (W): HA 4.505 4.505 4.481 0.024 RESID 591 (W): C 178.177 178.177 175.238 2.939 RESID 591 (W): CA 58.128 58.128 57.530 0.598 RESID 591 (W): CB 27.754 27.754 29.248 -1.494 RESID 591 (W): H 8.026 8.026 7.348 0.678 RESID 592 (H): N 119.340 119.340 117.521 1.819 RESID 592 (H): HA 3.501 3.501 4.890 -1.389 RESID 592 (H): CA 56.278 56.278 57.017 -0.739 RESID 592 (H): CB 28.484 28.484 29.974 -1.490 RESID 592 (H): H 7.165 7.165 8.589 -1.424 RESID 593 (E): N 116.536 116.536 119.180 -2.644 RESID 593 (E): HA 3.980 3.980 4.084 -0.104 RESID 593 (E): C 176.675 176.675 176.726 -0.051 RESID 593 (E): CA 58.108 58.108 58.612 -0.504 RESID 593 (E): CB 29.180 29.180 29.046 0.134 RESID 593 (E): H 7.726 7.726 8.492 -0.766 RESID 594 (H): N 112.885 112.885 113.544 -0.659 RESID 594 (H): HA 4.950 4.950 4.749 0.201 RESID 594 (H): CA 54.264 54.264 54.756 -0.492 RESID 594 (H): CB 29.182 29.182 28.754 0.428 RESID 594 (H): H 7.530 7.530 8.572 -1.042 RESID 595 (V): N 120.678 120.678 119.185 1.493 RESID 595 (V): HA 4.500 4.500 4.457 0.043 RESID 595 (V): C 174.593 174.593 175.050 -0.457 RESID 595 (V): CA 62.043 62.043 60.762 1.281 RESID 595 (V): CB 33.362 33.362 35.603 -2.241 RESID 595 (V): H 7.492 7.492 7.762 -0.270 RESID 596 (T): N 115.525 115.525 119.976 -4.451 RESID 596 (T): HA 4.494 4.494 4.591 -0.097 RESID 596 (T): C 175.419 175.419 175.386 0.033 RESID 596 (T): CA 60.001 60.001 61.058 -1.057 RESID 596 (T): CB 71.072 71.072 71.028 0.044 RESID 596 (T): H 7.583 7.583 8.426 -0.843 RESID 597 (Q): N 120.346 120.346 123.443 -3.097 RESID 597 (Q): HA 3.818 3.818 4.143 -0.325 RESID 597 (Q): C 178.079 178.079 177.639 0.440 RESID 597 (Q): CA 58.754 58.754 59.076 -0.322 RESID 597 (Q): CB 28.012 28.012 28.686 -0.674 RESID 597 (Q): H 8.929 8.929 8.898 0.031 RESID 598 (D): N 117.842 117.842 119.987 -2.145 RESID 598 (D): HA 4.340 4.340 4.411 -0.071 RESID 598 (D): C 178.494 178.494 178.598 -0.104 RESID 598 (D): CA 56.893 56.893 57.434 -0.541 RESID 598 (D): CB 40.534 40.534 40.702 -0.168 RESID 598 (D): H 8.382 8.382 7.790 0.592 RESID 599 (L): N 123.174 123.174 120.073 3.101 RESID 599 (L): HA 4.243 4.243 4.035 0.208 RESID 599 (L): C 179.129 179.129 178.239 0.890 RESID 599 (L): CA 58.443 58.443 57.999 0.444 RESID 599 (L): CB 41.634 41.634 41.743 -0.109 RESID 599 (L): H 7.671 7.671 8.199 -0.528 RESID 600 (R): N 118.132 118.132 118.089 0.043 RESID 600 (R): HA 4.322 4.322 4.050 0.272 RESID 600 (R): C 179.103 179.103 178.803 0.300 RESID 600 (R): CA 60.396 60.396 59.772 0.624 RESID 600 (R): CB 30.520 30.520 29.918 0.603 RESID 600 (R): H 7.768 7.768 7.913 -0.145 RESID 601 (S): N 112.865 112.865 114.994 -2.129 RESID 601 (S): HA 4.134 4.134 4.216 -0.082 RESID 601 (S): C 177.665 177.665 176.585 1.080 RESID 601 (S): CA 61.534 61.534 61.699 -0.165 RESID 601 (S): CB 62.758 62.758 62.522 0.236 RESID 601 (S): H 8.501 8.501 7.695 0.806 RESID 602 (H): N 121.543 121.543 123.758 -2.215 RESID 602 (H): HA 4.493 4.493 4.392 0.101 RESID 602 (H): CA 58.909 58.909 60.418 -1.509 RESID 602 (H): CB 28.089 28.089 29.992 -1.903 RESID 602 (H): H 8.098 8.098 8.342 -0.244 RESID 603 (L): N 122.394 122.394 119.018 3.376 RESID 603 (L): HA 4.028 4.028 3.931 0.097 RESID 603 (L): C 179.275 179.275 178.996 0.279 RESID 603 (L): CA 58.097 58.097 57.885 0.212 RESID 603 (L): CB 40.222 40.222 41.639 -1.417 RESID 603 (L): H 8.293 8.293 8.398 -0.105 RESID 604 (V): N 120.325 120.325 119.505 0.820 RESID 604 (V): HA 3.428 3.428 3.492 -0.064 RESID 604 (V): C 178.026 178.026 177.940 0.086 RESID 604 (V): CA 67.892 67.892 67.097 0.795 RESID 604 (V): CB 31.603 31.603 31.191 0.412 RESID 604 (V): H 8.409 8.409 8.015 0.394 RESID 605 (H): N 116.275 116.275 118.208 -1.933 RESID 605 (H): HA 4.252 4.252 4.203 0.049 RESID 605 (H): CA 59.091 59.091 60.277 -1.186 RESID 605 (H): CB 27.880 27.880 29.298 -1.418 RESID 605 (H): H 7.908 7.908 7.804 0.104 RESID 606 (K): N 119.506 119.506 120.190 -0.684 RESID 606 (K): HA 4.273 4.273 3.982 0.291 RESID 606 (K): C 178.947 178.947 178.939 0.008 RESID 606 (K): CA 58.804 58.804 59.668 -0.864 RESID 606 (K): H 8.092 8.092 7.507 0.585 RESID 607 (L): N 121.321 121.321 121.363 -0.042 RESID 607 (L): HA 3.958 3.958 3.960 -0.002 RESID 607 (L): C 177.899 177.899 178.403 -0.504 RESID 607 (L): CA 58.826 58.826 58.006 0.820 RESID 607 (L): CB 42.523 42.523 42.049 0.474 RESID 607 (L): H 7.994 7.994 7.635 0.359 RESID 608 (V): N 118.191 118.191 118.650 -0.459 RESID 608 (V): HA 3.347 3.347 3.589 -0.242 RESID 608 (V): C 177.033 177.033 178.333 -1.300 RESID 608 (V): CA 67.943 67.943 66.346 1.597 RESID 608 (V): CB 31.652 31.652 30.876 0.776 RESID 608 (V): H 8.036 8.036 8.150 -0.114 RESID 609 (Q): N 116.772 116.772 119.989 -3.217 RESID 609 (Q): HA 3.888 3.888 4.046 -0.158 RESID 609 (Q): C 176.992 176.992 177.344 -0.352 RESID 609 (Q): CA 58.108 58.108 58.346 -0.238 RESID 609 (Q): CB 29.153 29.153 28.484 0.669 RESID 609 (Q): H 8.108 8.108 8.524 -0.416 RESID 610 (A): N 119.316 119.316 120.301 -0.985 RESID 610 (A): HA 4.033 4.033 4.205 -0.172 RESID 610 (A): C 178.498 178.498 179.092 -0.594 RESID 610 (A): CA 53.778 53.778 54.455 -0.677 RESID 610 (A): CB 19.392 19.392 18.737 0.655 RESID 610 (A): H 7.756 7.756 7.707 0.049 RESID 611 (I): N 115.839 115.839 116.038 -0.199 RESID 611 (I): HA 3.675 3.675 4.045 -0.370 RESID 611 (I): C 174.299 174.299 176.790 -2.491 RESID 611 (I): CA 63.725 63.725 63.815 -0.090 RESID 611 (I): CB 39.306 39.306 39.243 0.063 RESID 611 (I): H 7.498 7.498 7.451 0.047 RESID 612 (F): N 116.531 116.531 119.304 -2.773 RESID 612 (F): HA 5.096 5.096 4.969 0.127 RESID 612 (F): C 171.610 171.610 173.525 -1.915 RESID 612 (F): CA 51.716 51.716 55.163 -3.447 RESID 612 (F): CB 39.682 39.682 41.394 -1.712 RESID 612 (F): H 8.235 8.235 8.170 0.065 RESID 613 (P): HA 4.573 4.573 4.521 0.052 RESID 613 (P): C 178.269 178.269 176.549 1.720 RESID 613 (P): CA 64.778 64.778 63.738 1.040 RESID 613 (P): CB 32.444 32.444 31.980 0.464 RESID 614 (T): N 109.561 109.561 113.415 -3.854 RESID 614 (T): HA 4.470 4.470 4.306 0.164 RESID 614 (T): C 172.048 172.048 172.993 -0.945 RESID 614 (T): CA 58.106 58.106 59.588 -1.482 RESID 614 (T): CB 69.549 69.549 68.439 1.110 RESID 614 (T): H 8.025 8.025 7.500 0.525 RESID 615 (P): HA 3.990 3.990 4.618 -0.628 RESID 615 (P): C 176.462 176.462 175.933 0.529 RESID 615 (P): CA 62.692 62.692 62.652 0.040 RESID 615 (P): CB 31.302 31.302 31.506 -0.204 RESID 616 (D): N 122.743 122.743 125.227 -2.484 RESID 616 (D): HA 4.753 4.753 4.972 -0.219 RESID 616 (D): C 174.226 174.226 175.922 -1.696 RESID 616 (D): CA 51.858 51.858 50.671 1.187 RESID 616 (D): CB 39.930 39.930 43.966 -4.036 RESID 616 (D): H 8.145 8.145 8.058 0.087 RESID 617 (P): HA 4.110 4.110 4.329 -0.219 RESID 617 (P): C 178.885 178.885 176.711 2.174 RESID 617 (P): CA 66.015 66.015 64.804 1.211 RESID 617 (P): CB 31.934 31.934 32.045 -0.111 RESID 618 (A): N 118.548 118.548 119.817 -1.269 RESID 618 (A): HA 4.083 4.083 4.340 -0.257 RESID 618 (A): C 180.518 180.518 179.933 0.585 RESID 618 (A): CA 54.722 54.722 53.524 1.198 RESID 618 (A): CB 18.191 18.191 19.049 -0.858 RESID 618 (A): H 8.093 8.093 8.048 0.045 RESID 619 (A): N 122.623 122.623 122.773 -0.150 RESID 619 (A): HA 4.325 4.325 4.051 0.274 RESID 619 (A): C 179.318 179.318 179.852 -0.534 RESID 619 (A): CA 54.685 54.685 54.712 -0.028 RESID 619 (A): CB 18.655 18.655 18.293 0.363 RESID 619 (A): H 8.039 8.039 8.938 -0.899 RESID 620 (L): N 114.041 114.041 116.340 -2.299 RESID 620 (L): HA 4.047 4.047 4.204 -0.157 RESID 620 (L): C 178.288 178.288 177.749 0.539 RESID 620 (L): CA 57.139 57.139 56.922 0.217 RESID 620 (L): CB 42.147 42.147 41.576 0.571 RESID 620 (L): H 7.606 7.606 7.824 -0.218 RESID 621 (K): N 115.255 115.255 116.762 -1.507 RESID 621 (K): HA 4.337 4.337 4.380 -0.043 RESID 621 (K): C 175.867 175.867 175.565 0.302 RESID 621 (K): CA 55.453 55.453 55.441 0.012 RESID 621 (K): CB 32.881 32.881 32.864 0.017 RESID 621 (K): H 7.272 7.272 7.504 -0.232 RESID 622 (D): N 123.382 123.382 120.143 3.239 RESID 622 (D): HA 4.493 4.493 4.674 -0.181 RESID 622 (D): C 178.117 178.117 176.996 1.121 RESID 622 (D): CA 53.884 53.884 52.777 1.107 RESID 622 (D): CB 43.987 43.987 42.793 1.194 RESID 622 (D): H 7.454 7.454 7.561 -0.107 RESID 623 (R): N 130.356 130.356 126.292 4.064 RESID 623 (R): HA 4.087 4.087 4.148 -0.061 RESID 623 (R): C 178.321 178.321 178.305 0.016 RESID 623 (R): CA 58.789 58.789 58.869 -0.080 RESID 623 (R): CB 29.511 29.511 29.821 -0.310 RESID 623 (R): H 9.107 9.107 8.761 0.346 RESID 624 (R): N 119.125 119.125 119.630 -0.505 RESID 624 (R): HA 3.834 3.834 4.037 -0.203 RESID 624 (R): C 178.521 178.521 178.349 0.172 RESID 624 (R): CA 58.679 58.679 58.762 -0.083 RESID 624 (R): CB 28.099 28.099 29.309 -1.210 RESID 624 (R): H 9.582 9.582 7.660 1.922 RESID 625 (M): N 120.202 120.202 118.890 1.312 RESID 625 (M): HA 4.527 4.527 4.025 0.502 RESID 625 (M): C 178.749 178.749 177.687 1.062 RESID 625 (M): CA 56.796 56.796 59.173 -2.377 RESID 625 (M): CB 30.890 30.890 32.215 -1.325 RESID 625 (M): H 7.953 7.953 7.902 0.051 RESID 626 (E): N 117.897 117.897 118.843 -0.946 RESID 626 (E): HA 4.060 4.060 3.873 0.187 RESID 626 (E): C 179.640 179.640 179.036 0.604 RESID 626 (E): CA 58.980 58.980 59.700 -0.721 RESID 626 (E): CB 28.532 28.532 28.983 -0.451 RESID 626 (E): H 7.431 7.431 7.751 -0.320 RESID 627 (N): N 117.950 117.950 118.411 -0.461 RESID 627 (N): HA 4.489 4.489 4.413 0.076 RESID 627 (N): C 177.540 177.540 177.974 -0.434 RESID 627 (N): CA 55.798 55.798 56.070 -0.272 RESID 627 (N): CB 37.504 37.504 38.554 -1.050 RESID 627 (N): H 7.442 7.442 7.810 -0.368 RESID 628 (L): N 124.396 124.396 119.657 4.739 RESID 628 (L): HA 4.189 4.189 4.217 -0.028 RESID 628 (L): C 177.838 177.838 178.499 -0.661 RESID 628 (L): CA 59.342 59.342 58.312 1.030 RESID 628 (L): CB 41.701 41.701 41.471 0.230 RESID 628 (L): H 7.873 7.873 7.431 0.442 RESID 629 (V): N 120.503 120.503 120.575 -0.072 RESID 629 (V): HA 3.483 3.483 3.566 -0.083 RESID 629 (V): C 177.552 177.552 178.067 -0.515 RESID 629 (V): CA 67.225 67.225 66.940 0.285 RESID 629 (V): CB 31.687 31.687 31.048 0.639 RESID 629 (V): H 8.246 8.246 7.848 0.398 RESID 630 (A): N 120.687 120.687 122.727 -2.040 RESID 630 (A): HA 4.032 4.032 4.003 0.029 RESID 630 (A): C 180.849 180.849 179.439 1.410 RESID 630 (A): CA 55.414 55.414 55.137 0.277 RESID 630 (A): CB 18.092 18.092 18.136 -0.044 RESID 630 (A): H 8.159 8.159 8.517 -0.358 RESID 631 (Y): N 121.083 121.083 119.988 1.095 RESID 631 (Y): HA 4.239 4.239 4.061 0.178 RESID 631 (Y): C 177.591 177.591 177.068 0.523 RESID 631 (Y): CA 61.311 61.311 60.531 0.780 RESID 631 (Y): CB 38.219 38.219 38.290 -0.071 RESID 631 (Y): H 8.102 8.102 8.054 0.048 RESID 632 (A): N 122.444 122.444 121.510 0.934 RESID 632 (A): HA 3.682 3.682 3.786 -0.104 RESID 632 (A): C 179.014 179.014 179.637 -0.623 RESID 632 (A): CA 55.342 55.342 55.225 0.117 RESID 632 (A): CB 19.824 19.824 17.873 1.951 RESID 632 (A): H 8.292 8.292 8.025 0.267 RESID 633 (K): N 115.912 115.912 118.283 -2.371 RESID 633 (K): HA 4.010 4.010 3.945 0.065 RESID 633 (K): C 180.004 180.004 178.884 1.120 RESID 633 (K): CA 59.704 59.704 58.901 0.803 RESID 633 (K): CB 32.667 32.667 32.036 0.631 RESID 633 (K): H 8.548 8.548 7.615 0.933 RESID 634 (K): N 123.870 123.870 120.450 3.420 RESID 634 (K): HA 4.012 4.012 3.929 0.083 RESID 634 (K): C 178.603 178.603 178.873 -0.270 RESID 634 (K): CA 59.102 59.102 59.210 -0.108 RESID 634 (K): CB 31.789 31.789 31.807 -0.018 RESID 634 (K): H 7.943 7.943 7.372 0.571 RESID 635 (V): N 119.215 119.215 118.955 0.260 RESID 635 (V): HA 3.676 3.676 3.399 0.277 RESID 635 (V): C 178.574 178.574 177.053 1.521 RESID 635 (V): CA 66.100 66.100 67.042 -0.942 RESID 635 (V): CB 31.611 31.611 31.419 0.192 RESID 635 (V): H 8.165 8.165 7.647 0.518 RESID 636 (E): N 120.094 120.094 119.897 0.197 RESID 636 (E): HA 3.862 3.862 3.987 -0.125 RESID 636 (E): C 178.666 178.666 179.093 -0.427 RESID 636 (E): CA 61.689 61.689 59.821 1.868 RESID 636 (E): CB 28.719 28.719 29.205 -0.486 RESID 636 (E): H 8.331 8.331 7.761 0.570 RESID 637 (G): N 106.839 106.839 107.602 -0.763 RESID 637 (G): C 176.614 176.614 176.076 0.538 RESID 637 (G): CA 47.337 47.337 46.952 0.385 RESID 637 (G): H 8.145 8.145 8.028 0.117 RESID 638 (D): N 122.731 122.731 122.528 0.203 RESID 638 (D): HA 4.543 4.543 4.412 0.131 RESID 638 (D): C 180.109 180.109 178.751 1.358 RESID 638 (D): CA 56.894 56.894 56.732 0.162 RESID 638 (D): CB 40.088 40.088 41.127 -1.039 RESID 638 (D): H 8.338 8.338 8.037 0.301 RESID 639 (M): N 121.055 121.055 118.308 2.747 RESID 639 (M): HA 4.389 4.389 4.204 0.185 RESID 639 (M): C 177.737 177.737 178.172 -0.435 RESID 639 (M): CA 58.675 58.675 56.774 1.901 RESID 639 (M): CB 32.530 32.530 31.706 0.824 RESID 639 (M): H 8.193 8.193 8.305 -0.112 RESID 640 (Y): N 121.235 121.235 120.156 1.079 RESID 640 (Y): HA 4.298 4.298 3.762 0.536 RESID 640 (Y): C 178.311 178.311 177.548 0.763 RESID 640 (Y): CA 61.907 61.907 61.723 0.184 RESID 640 (Y): CB 38.950 38.950 37.592 1.358 RESID 640 (Y): H 9.328 9.328 8.335 0.993 RESID 641 (E): N 115.098 115.098 117.835 -2.737 RESID 641 (E): HA 4.366 4.366 3.917 0.449 RESID 641 (E): C 178.006 178.006 178.971 -0.965 RESID 641 (E): CA 57.446 57.446 59.674 -2.228 RESID 641 (E): CB 29.702 29.702 28.938 0.764 RESID 641 (E): H 8.079 8.079 7.960 0.119 RESID 642 (S): N 112.869 112.869 115.350 -2.481 RESID 642 (S): HA 4.394 4.394 4.227 0.167 RESID 642 (S): C 175.251 175.251 176.198 -0.947 RESID 642 (S): CA 60.175 60.175 60.694 -0.519 RESID 642 (S): CB 64.388 64.388 62.730 1.658 RESID 642 (S): H 7.968 7.968 7.571 0.397 RESID 643 (A): N 123.763 123.763 123.438 0.325 RESID 643 (A): HA 4.227 4.227 4.054 0.173 RESID 643 (A): C 177.897 177.897 176.343 1.554 RESID 643 (A): CA 52.599 52.599 52.711 -0.112 RESID 643 (A): CB 19.692 19.692 16.832 2.860 RESID 643 (A): H 8.096 8.096 8.212 -0.116 RESID 644 (N): N 117.176 117.176 115.617 1.559 RESID 644 (N): HA 5.110 5.110 4.516 0.594 RESID 644 (N): C 173.978 173.978 174.219 -0.241 RESID 644 (N): CA 53.354 53.354 53.343 0.011 RESID 644 (N): CB 40.219 40.219 38.958 1.261 RESID 644 (N): H 9.102 9.102 8.055 1.047 RESID 645 (S): N 111.225 111.225 113.383 -2.158 RESID 645 (S): HA 3.632 3.632 5.031 -1.399 RESID 645 (S): C 171.965 171.965 174.306 -2.341 RESID 645 (S): CA 56.522 56.522 57.054 -0.532 RESID 645 (S): CB 64.968 64.968 66.196 -1.228 RESID 645 (S): H 6.865 6.865 7.473 -0.608 RESID 646 (R): N 121.944 121.944 124.694 -2.750 RESID 646 (R): HA 3.186 3.186 4.092 -0.906 RESID 646 (R): C 177.709 177.709 178.444 -0.735 RESID 646 (R): CA 59.031 59.031 60.008 -0.977 RESID 646 (R): CB 30.253 30.253 30.031 0.222 RESID 646 (R): H 8.685 8.685 8.976 -0.291 RESID 647 (D): N 116.817 116.817 118.140 -1.323 RESID 647 (D): HA 4.295 4.295 4.550 -0.255 RESID 647 (D): C 178.860 178.860 178.424 0.436 RESID 647 (D): CA 57.125 57.125 57.680 -0.555 RESID 647 (D): CB 40.289 40.289 40.380 -0.091 RESID 647 (D): H 8.119 8.119 8.577 -0.458 RESID 648 (E): N 121.231 121.231 120.639 0.592 RESID 648 (E): HA 3.990 3.990 4.140 -0.150 RESID 648 (E): C 177.064 177.064 178.407 -1.343 RESID 648 (E): CA 59.262 59.262 59.709 -0.447 RESID 648 (E): CB 30.138 30.138 29.674 0.464 RESID 648 (E): H 7.799 7.799 8.289 -0.490 RESID 649 (Y): N 122.045 122.045 120.993 1.052 RESID 649 (Y): HA 3.999 3.999 4.149 -0.150 RESID 649 (Y): C 176.140 176.140 177.840 -1.700 RESID 649 (Y): CA 60.669 60.669 59.751 0.918 RESID 649 (Y): CB 38.957 38.957 38.174 0.783 RESID 649 (Y): H 7.338 7.338 8.319 -0.981 RESID 650 (Y): N 115.581 115.581 116.874 -1.293 RESID 650 (Y): HA 3.999 3.999 4.030 -0.031 RESID 650 (Y): C 179.058 179.058 178.253 0.805 RESID 650 (Y): CA 60.493 60.493 62.691 -2.198 RESID 650 (Y): CB 37.642 37.642 38.127 -0.485 RESID 650 (Y): H 8.072 8.072 7.916 0.156 RESID 651 (H): N 118.435 118.435 119.990 -1.555 RESID 651 (H): HA 4.313 4.313 4.299 0.014 RESID 651 (H): CA 59.303 59.303 60.054 -0.751 RESID 651 (H): CB 28.256 28.256 30.353 -2.097 RESID 651 (H): H 8.311 8.311 8.241 0.070 RESID 652 (L): N 121.135 121.135 119.852 1.283 RESID 652 (L): HA 3.993 3.993 3.883 0.110 RESID 652 (L): C 180.822 180.822 179.106 1.716 RESID 652 (L): CA 57.893 57.893 58.094 -0.201 RESID 652 (L): CB 42.037 42.037 42.000 0.037 RESID 652 (L): H 9.141 9.141 8.308 0.833 RESID 653 (L): N 120.947 120.947 119.350 1.597 RESID 653 (L): HA 3.833 3.833 3.874 -0.041 RESID 653 (L): C 178.085 178.085 178.996 -0.911 RESID 653 (L): CA 58.338 58.338 58.057 0.281 RESID 653 (L): CB 41.886 41.886 41.390 0.496 RESID 653 (L): H 7.769 7.769 7.654 0.115 RESID 654 (A): N 120.863 120.863 121.288 -0.425 RESID 654 (A): HA 3.884 3.884 3.954 -0.070 RESID 654 (A): C 180.274 180.274 179.524 0.750 RESID 654 (A): CA 55.356 55.356 55.375 -0.019 RESID 654 (A): CB 18.190 18.190 17.989 0.201 RESID 654 (A): H 8.111 8.111 8.491 -0.380 RESID 655 (E): N 118.047 118.047 119.267 -1.220 RESID 655 (E): HA 4.018 4.018 3.957 0.061 RESID 655 (E): C 178.311 178.311 178.731 -0.420 RESID 655 (E): CA 59.079 59.079 59.331 -0.252 RESID 655 (E): CB 29.414 29.414 29.019 0.395 RESID 655 (E): H 8.363 8.363 8.163 0.200 RESID 656 (K): N 120.122 120.122 119.398 0.724 RESID 656 (K): HA 4.050 4.050 4.083 -0.033 RESID 656 (K): C 178.388 178.388 179.067 -0.679 RESID 656 (K): CA 58.129 58.129 58.978 -0.849 RESID 656 (K): CB 31.410 31.410 32.065 -0.655 RESID 656 (K): H 7.852 7.852 7.901 -0.049 RESID 657 (I): N 118.294 118.294 119.513 -1.219 RESID 657 (I): HA 3.391 3.391 3.690 -0.299 RESID 657 (I): C 177.061 177.061 178.033 -0.972 RESID 657 (I): CA 66.526 66.526 65.439 1.087 RESID 657 (I): CB 37.900 37.900 37.964 -0.064 RESID 657 (I): H 8.199 8.199 7.859 0.340 RESID 658 (Y): N 119.430 119.430 120.618 -1.188 RESID 658 (Y): HA 4.303 4.303 4.200 0.103 RESID 658 (Y): C 177.869 177.869 177.656 0.213 RESID 658 (Y): CA 60.869 60.869 59.123 1.746 RESID 658 (Y): CB 38.205 38.205 38.037 0.168 RESID 658 (Y): H 8.066 8.066 8.132 -0.066 RESID 659 (K): N 118.321 118.321 118.957 -0.636 RESID 659 (K): HA 3.814 3.814 3.856 -0.042 RESID 659 (K): C 180.019 180.019 179.221 0.798 RESID 659 (K): CA 59.860 59.860 59.053 0.807 RESID 659 (K): CB 32.691 32.691 31.808 0.883 RESID 659 (K): H 8.309 8.309 8.022 0.287 RESID 660 (I): N 121.103 121.103 120.471 0.632 RESID 660 (I): HA 3.586 3.586 3.673 -0.087 RESID 660 (I): C 177.404 177.404 177.704 -0.300 RESID 660 (I): CA 66.076 66.076 64.803 1.273 RESID 660 (I): CB 38.384 38.384 37.932 0.452 RESID 660 (I): H 8.546 8.546 7.973 0.573 RESID 661 (Q): N 118.093 118.093 119.099 -1.006 RESID 661 (Q): HA 3.931 3.931 3.936 -0.005 RESID 661 (Q): C 179.682 179.682 178.565 1.117 RESID 661 (Q): CA 59.868 59.868 59.310 0.558 RESID 661 (Q): CB 28.061 28.061 28.553 -0.492 RESID 661 (Q): H 8.554 8.554 7.842 0.712 RESID 662 (K): N 119.532 119.532 118.982 0.550 RESID 662 (K): HA 3.961 3.961 4.066 -0.105 RESID 662 (K): C 178.745 178.745 179.306 -0.561 RESID 662 (K): CA 58.521 58.521 58.433 0.088 RESID 662 (K): CB 31.622 31.622 31.843 -0.221 RESID 662 (K): H 8.110 8.110 7.905 0.205 RESID 663 (E): N 121.313 121.313 120.221 1.092 RESID 663 (E): HA 4.021 4.021 4.040 -0.019 RESID 663 (E): C 179.429 179.429 179.147 0.282 RESID 663 (E): CA 59.493 59.493 59.201 0.292 RESID 663 (E): CB 29.164 29.164 29.263 -0.099 RESID 663 (E): H 8.011 8.011 7.728 0.283 RESID 664 (L): N 119.460 119.460 119.692 -0.232 RESID 664 (L): HA 3.918 3.918 3.916 0.002 RESID 664 (L): C 178.785 178.785 179.153 -0.368 RESID 664 (L): CA 58.174 58.174 58.225 -0.051 RESID 664 (L): CB 41.905 41.905 41.599 0.306 RESID 664 (L): H 8.342 8.342 8.284 0.058 RESID 665 (E): N 118.822 118.822 118.529 0.293 RESID 665 (E): HA 3.973 3.973 3.937 0.036 RESID 665 (E): C 179.161 179.161 179.237 -0.076 RESID 665 (E): CA 58.815 58.815 59.417 -0.602 RESID 665 (E): CB 29.133 29.133 29.354 -0.221 RESID 665 (E): H 8.018 8.018 7.961 0.057 RESID 666 (E): N 118.722 118.722 119.783 -1.061 RESID 666 (E): HA 3.972 3.972 4.025 -0.053 RESID 666 (E): C 179.536 179.536 178.781 0.755 RESID 666 (E): CA 58.910 58.910 59.154 -0.244 RESID 666 (E): CB 28.881 28.881 29.485 -0.605 RESID 666 (E): H 8.014 8.014 8.328 -0.314 RESID 667 (K): N 119.177 119.177 117.489 1.688 RESID 667 (K): HA 4.141 4.141 4.089 0.052 RESID 667 (K): C 179.425 179.425 179.512 -0.087 RESID 667 (K): CA 57.383 57.383 58.954 -1.571 RESID 667 (K): CB 32.005 32.005 32.347 -0.342 RESID 667 (K): H 8.056 8.056 8.079 -0.023 RESID 668 (R): N 119.491 119.491 118.351 1.140 RESID 668 (R): HA 3.959 3.959 4.231 -0.272 RESID 668 (R): C 178.260 178.260 178.840 -0.580 RESID 668 (R): CA 58.964 58.964 58.183 0.781 RESID 668 (R): CB 30.211 30.211 29.673 0.538 RESID 668 (R): H 8.218 8.218 8.165 0.053 RESID 669 (R): N 117.972 117.972 120.923 -2.951 RESID 669 (R): HA 4.170 4.170 4.166 0.004 RESID 669 (R): C 177.325 177.325 177.394 -0.069 RESID 669 (R): CA 57.551 57.551 58.705 -1.154 RESID 669 (R): CB 30.109 30.109 30.237 -0.128 RESID 669 (R): H 7.793 7.793 7.942 -0.149 RESID 670 (S): N 114.336 114.336 111.594 2.742 RESID 670 (S): HA 4.410 4.410 4.506 -0.096 RESID 670 (S): C 174.266 174.266 174.158 0.108 RESID 670 (S): CA 58.946 58.946 57.508 1.438 RESID 670 (S): CB 63.814 63.814 63.691 0.123 RESID 670 (S): H 7.794 7.794 7.630 0.164 RESID 671 (R): N 122.062 122.062 123.605 -1.543 RESID 671 (R): HA 4.347 4.347 4.427 -0.080 RESID 671 (R): C 175.272 175.272 174.917 0.355 RESID 671 (R): CA 56.121 56.121 54.081 2.040 RESID 671 (R): CB 30.507 30.507 28.911 1.596 RESID 671 (R): H 7.740 7.740 7.348 0.392 N HA C CA CB H RESID 588 (R): 3.970 0.177 0.203 -0.151 0.888 0.106 RESID 589 (K): -0.194 0.332 1.519 -1.776 0.522 0.513 RESID 590 (G): -0.313 ----- 2.877 2.975 ----- 0.840 RESID 591 (W): -2.358 0.024 2.939 0.598 -1.494 0.678 RESID 592 (H): 1.819 -1.389 ----- -0.739 -1.490 -1.424 RESID 593 (E): -2.644 -0.104 -0.051 -0.504 0.134 -0.766 RESID 594 (H): -0.659 0.201 ----- -0.492 0.428 -1.042 RESID 595 (V): 1.493 0.043 -0.457 1.281 -2.241 -0.270 RESID 596 (T): -4.451 -0.097 0.033 -1.057 0.044 -0.843 RESID 597 (Q): -3.097 -0.325 0.440 -0.322 -0.674 0.031 RESID 598 (D): -2.145 -0.071 -0.104 -0.541 -0.168 0.592 RESID 599 (L): 3.101 0.208 0.890 0.444 -0.109 -0.528 RESID 600 (R): 0.043 0.272 0.300 0.624 0.603 -0.145 RESID 601 (S): -2.129 -0.082 1.080 -0.165 0.236 0.806 RESID 602 (H): -2.215 0.101 ----- -1.509 -1.903 -0.244 RESID 603 (L): 3.376 0.097 0.279 0.212 -1.417 -0.105 RESID 604 (V): 0.820 -0.064 0.086 0.795 0.412 0.394 RESID 605 (H): -1.933 0.049 ----- -1.186 -1.418 0.104 RESID 606 (K): -0.684 0.291 0.008 -0.864 ----- 0.585 RESID 607 (L): -0.042 -0.002 -0.504 0.820 0.474 0.359 RESID 608 (V): -0.459 -0.242 -1.300 1.597 0.776 -0.114 RESID 609 (Q): -3.217 -0.158 -0.352 -0.238 0.669 -0.416 RESID 610 (A): -0.985 -0.172 -0.594 -0.677 0.655 0.049 RESID 611 (I): -0.199 -0.370 -2.491 -0.090 0.063 0.047 RESID 612 (F): -2.773 0.127 -1.915 -3.447 -1.712 0.065 RESID 613 (P): ----- 0.052 1.720 1.040 0.464 ----- RESID 614 (T): -3.854 0.164 -0.945 -1.482 1.110 0.525 RESID 615 (P): ----- -0.628 0.529 0.040 -0.204 ----- RESID 616 (D): -2.484 -0.219 -1.696 1.187 -4.036 0.087 RESID 617 (P): ----- -0.219 2.174 1.211 -0.111 ----- RESID 618 (A): -1.269 -0.257 0.585 1.198 -0.858 0.045 RESID 619 (A): -0.150 0.274 -0.534 -0.028 0.363 -0.899 RESID 620 (L): -2.299 -0.157 0.539 0.217 0.571 -0.218 RESID 621 (K): -1.507 -0.043 0.302 0.012 0.017 -0.232 RESID 622 (D): 3.239 -0.181 1.121 1.107 1.194 -0.107 RESID 623 (R): 4.064 -0.061 0.016 -0.080 -0.310 0.346 RESID 624 (R): -0.505 -0.203 0.172 -0.083 -1.210 1.922 RESID 625 (M): 1.312 0.502 1.062 -2.377 -1.325 0.051 RESID 626 (E): -0.946 0.187 0.604 -0.721 -0.451 -0.320 RESID 627 (N): -0.461 0.076 -0.434 -0.272 -1.050 -0.368 RESID 628 (L): 4.739 -0.028 -0.661 1.030 0.230 0.442 RESID 629 (V): -0.072 -0.083 -0.515 0.285 0.639 0.398 RESID 630 (A): -2.040 0.029 1.410 0.277 -0.044 -0.358 RESID 631 (Y): 1.095 0.178 0.523 0.780 -0.071 0.048 RESID 632 (A): 0.934 -0.104 -0.623 0.117 1.951 0.267 RESID 633 (K): -2.371 0.065 1.120 0.803 0.631 0.933 RESID 634 (K): 3.420 0.083 -0.270 -0.108 -0.018 0.571 RESID 635 (V): 0.260 0.277 1.521 -0.942 0.192 0.518 RESID 636 (E): 0.197 -0.125 -0.427 1.868 -0.486 0.570 RESID 637 (G): -0.763 ----- 0.538 0.385 ----- 0.117 RESID 638 (D): 0.203 0.131 1.358 0.162 -1.039 0.301 RESID 639 (M): 2.747 0.185 -0.435 1.901 0.824 -0.112 RESID 640 (Y): 1.079 0.536 0.763 0.184 1.358 0.993 RESID 641 (E): -2.737 0.449 -0.965 -2.228 0.764 0.119 RESID 642 (S): -2.481 0.167 -0.947 -0.519 1.658 0.397 RESID 643 (A): 0.325 0.173 1.554 -0.112 2.860 -0.116 RESID 644 (N): 1.559 0.594 -0.241 0.011 1.261 1.047 RESID 645 (S): -2.158 -1.399 -2.341 -0.532 -1.228 -0.608 RESID 646 (R): -2.750 -0.906 -0.735 -0.977 0.222 -0.291 RESID 647 (D): -1.323 -0.255 0.436 -0.555 -0.091 -0.458 RESID 648 (E): 0.592 -0.150 -1.343 -0.447 0.464 -0.490 RESID 649 (Y): 1.052 -0.150 -1.700 0.918 0.783 -0.981 RESID 650 (Y): -1.293 -0.031 0.805 -2.198 -0.485 0.156 RESID 651 (H): -1.555 0.014 ----- -0.751 -2.097 0.070 RESID 652 (L): 1.283 0.110 1.716 -0.201 0.037 0.833 RESID 653 (L): 1.597 -0.041 -0.911 0.281 0.496 0.115 RESID 654 (A): -0.425 -0.070 0.750 -0.019 0.201 -0.380 RESID 655 (E): -1.220 0.061 -0.420 -0.252 0.395 0.200 RESID 656 (K): 0.724 -0.033 -0.679 -0.849 -0.655 -0.049 RESID 657 (I): -1.219 -0.299 -0.972 1.087 -0.064 0.340 RESID 658 (Y): -1.188 0.103 0.213 1.746 0.168 -0.066 RESID 659 (K): -0.636 -0.042 0.798 0.807 0.883 0.287 RESID 660 (I): 0.632 -0.087 -0.300 1.273 0.452 0.573 RESID 661 (Q): -1.006 -0.005 1.117 0.558 -0.492 0.712 RESID 662 (K): 0.550 -0.105 -0.561 0.088 -0.221 0.205 RESID 663 (E): 1.092 -0.019 0.282 0.292 -0.099 0.283 RESID 664 (L): -0.232 0.002 -0.368 -0.051 0.306 0.058 RESID 665 (E): 0.293 0.036 -0.076 -0.602 -0.221 0.057 RESID 666 (E): -1.061 -0.053 0.755 -0.244 -0.605 -0.314 RESID 667 (K): 1.688 0.052 -0.087 -1.571 -0.342 -0.023 RESID 668 (R): 1.140 -0.272 -0.580 0.781 0.538 0.053 RESID 669 (R): -2.951 0.004 -0.069 -1.154 -0.128 -0.149 RESID 670 (S): 2.742 -0.096 0.108 1.438 0.123 0.164 RESID 671 (R): -1.543 -0.080 0.355 2.040 1.596 0.392 DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 82 Average Difference: 0.267 +/- 1.941 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 87 Average Difference: 0.036 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 80 Average Difference: -0.109 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 85 Average Difference: -0.043 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 82 Average Difference: 0.050 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 82 Average Difference: -0.088 +/- 0.519 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 117.599 2.153 RESID 587 (V): HA 4.098 4.098 4.547 -0.449 RESID 587 (V): C 176.340 176.340 176.245 0.095 RESID 587 (V): CA 62.229 62.229 59.935 2.294 RESID 587 (V): CB 32.782 32.782 34.803 -2.021 RESID 587 (V): H 8.027 8.027 7.931 0.096 RESID 588 (R): N 125.669 125.669 120.170 5.499 RESID 588 (R): HA 4.322 4.322 4.137 0.185 RESID 588 (R): C 176.109 176.109 176.663 -0.554 RESID 588 (R): CA 56.167 56.167 57.085 -0.918 RESID 588 (R): CB 30.651 30.651 29.853 0.798 RESID 588 (R): H 8.528 8.528 8.442 0.086 RESID 589 (K): N 121.018 121.018 119.997 1.021 RESID 589 (K): HA 4.186 4.186 3.417 0.769 RESID 589 (K): C 177.598 177.598 175.508 2.090 RESID 589 (K): CA 54.923 54.923 54.916 0.007 RESID 589 (K): CB 32.589 32.589 29.930 2.659 RESID 589 (K): H 8.116 8.116 7.865 0.251 RESID 590 (G): N 112.531 112.531 108.557 3.974 RESID 590 (G): C 176.465 176.465 173.878 2.587 RESID 590 (G): CA 47.196 47.196 44.194 3.002 RESID 590 (G): H 8.669 8.669 7.547 1.122 RESID 591 (W): N 119.435 119.435 117.408 2.027 RESID 591 (W): HA 4.505 4.505 4.400 0.105 RESID 591 (W): C 178.177 178.177 176.706 1.471 RESID 591 (W): CA 58.128 58.128 57.856 0.272 RESID 591 (W): CB 27.754 27.754 29.020 -1.266 RESID 591 (W): H 8.026 8.026 6.722 1.304 RESID 592 (H): N 119.340 119.340 117.547 1.793 RESID 592 (H): HA 3.501 3.501 4.621 -1.120 RESID 592 (H): CA 56.278 56.278 56.458 -0.180 RESID 592 (H): CB 28.484 28.484 30.465 -1.981 RESID 592 (H): H 7.165 7.165 8.510 -1.345 RESID 593 (E): N 116.536 116.536 120.143 -3.607 RESID 593 (E): HA 3.980 3.980 3.968 0.012 RESID 593 (E): C 176.675 176.675 176.793 -0.118 RESID 593 (E): CA 58.108 58.108 58.840 -0.731 RESID 593 (E): CB 29.180 29.180 28.862 0.318 RESID 593 (E): H 7.726 7.726 8.424 -0.698 RESID 594 (H): N 112.885 112.885 114.284 -1.399 RESID 594 (H): HA 4.950 4.950 4.683 0.267 RESID 594 (H): CA 54.264 54.264 55.274 -1.010 RESID 594 (H): CB 29.182 29.182 29.009 0.173 RESID 594 (H): H 7.530 7.530 8.008 -0.478 RESID 595 (V): N 120.678 120.678 121.242 -0.564 RESID 595 (V): HA 4.500 4.500 4.410 0.090 RESID 595 (V): C 174.593 174.593 175.325 -0.732 RESID 595 (V): CA 62.043 62.043 61.334 0.709 RESID 595 (V): CB 33.362 33.362 34.072 -0.710 RESID 595 (V): H 7.492 7.492 7.838 -0.346 RESID 596 (T): N 115.525 115.525 118.781 -3.256 RESID 596 (T): HA 4.494 4.494 4.554 -0.060 RESID 596 (T): C 175.419 175.419 175.696 -0.277 RESID 596 (T): CA 60.001 60.001 60.777 -0.776 RESID 596 (T): CB 71.072 71.072 71.264 -0.192 RESID 596 (T): H 7.583 7.583 8.428 -0.845 RESID 597 (Q): N 120.346 120.346 125.832 -5.486 RESID 597 (Q): HA 3.818 3.818 4.020 -0.202 RESID 597 (Q): C 178.079 178.079 177.417 0.662 RESID 597 (Q): CA 58.754 58.754 59.365 -0.611 RESID 597 (Q): CB 28.012 28.012 28.557 -0.545 RESID 597 (Q): H 8.929 8.929 8.910 0.019 RESID 598 (D): N 117.842 117.842 119.922 -2.080 RESID 598 (D): HA 4.340 4.340 4.388 -0.048 RESID 598 (D): C 178.494 178.494 178.507 -0.013 RESID 598 (D): CA 56.893 56.893 57.454 -0.561 RESID 598 (D): CB 40.534 40.534 40.567 -0.033 RESID 598 (D): H 8.382 8.382 7.766 0.616 RESID 599 (L): N 123.174 123.174 119.983 3.191 RESID 599 (L): HA 4.243 4.243 4.049 0.194 RESID 599 (L): C 179.129 179.129 178.645 0.484 RESID 599 (L): CA 58.443 58.443 57.992 0.451 RESID 599 (L): CB 41.634 41.634 41.968 -0.334 RESID 599 (L): H 7.671 7.671 7.408 0.263 RESID 600 (R): N 118.132 118.132 118.468 -0.336 RESID 600 (R): HA 4.322 4.322 4.019 0.303 RESID 600 (R): C 179.103 179.103 178.965 0.138 RESID 600 (R): CA 60.396 60.396 59.651 0.745 RESID 600 (R): CB 30.520 30.520 30.091 0.429 RESID 600 (R): H 7.768 7.768 7.630 0.138 RESID 601 (S): N 112.865 112.865 114.955 -2.090 RESID 601 (S): HA 4.134 4.134 4.043 0.091 RESID 601 (S): C 177.665 177.665 176.142 1.523 RESID 601 (S): CA 61.534 61.534 61.913 -0.379 RESID 601 (S): CB 62.758 62.758 62.293 0.465 RESID 601 (S): H 8.501 8.501 8.367 0.134 RESID 602 (H): N 121.543 121.543 123.966 -2.423 RESID 602 (H): HA 4.493 4.493 4.422 0.071 RESID 602 (H): CA 58.909 58.909 59.742 -0.833 RESID 602 (H): CB 28.089 28.089 30.130 -2.041 RESID 602 (H): H 8.098 8.098 8.322 -0.224 RESID 603 (L): N 122.394 122.394 118.882 3.512 RESID 603 (L): HA 4.028 4.028 3.893 0.135 RESID 603 (L): C 179.275 179.275 179.084 0.191 RESID 603 (L): CA 58.097 58.097 57.794 0.303 RESID 603 (L): CB 40.222 40.222 41.695 -1.473 RESID 603 (L): H 8.293 8.293 7.879 0.414 RESID 604 (V): N 120.325 120.325 120.222 0.103 RESID 604 (V): HA 3.428 3.428 3.516 -0.088 RESID 604 (V): C 178.026 178.026 178.325 -0.299 RESID 604 (V): CA 67.892 67.892 66.326 1.566 RESID 604 (V): CB 31.603 31.603 30.703 0.900 RESID 604 (V): H 8.409 8.409 7.872 0.537 RESID 605 (H): N 116.275 116.275 118.302 -2.027 RESID 605 (H): HA 4.252 4.252 4.200 0.052 RESID 605 (H): CA 59.091 59.091 60.281 -1.190 RESID 605 (H): CB 27.880 27.880 29.387 -1.507 RESID 605 (H): H 7.908 7.908 8.200 -0.292 RESID 606 (K): N 119.506 119.506 121.013 -1.507 RESID 606 (K): HA 4.273 4.273 3.933 0.340 RESID 606 (K): C 178.947 178.947 178.649 0.298 RESID 606 (K): CA 58.804 58.804 59.460 -0.656 RESID 606 (K): H 8.092 8.092 7.656 0.436 RESID 607 (L): N 121.321 121.321 120.808 0.513 RESID 607 (L): HA 3.958 3.958 3.961 -0.003 RESID 607 (L): C 177.899 177.899 178.588 -0.689 RESID 607 (L): CA 58.826 58.826 57.813 1.013 RESID 607 (L): CB 42.523 42.523 42.099 0.424 RESID 607 (L): H 7.994 7.994 7.971 0.023 RESID 608 (V): N 118.191 118.191 119.168 -0.977 RESID 608 (V): HA 3.347 3.347 3.513 -0.166 RESID 608 (V): C 177.033 177.033 177.879 -0.846 RESID 608 (V): CA 67.943 67.943 66.708 1.235 RESID 608 (V): CB 31.652 31.652 31.567 0.085 RESID 608 (V): H 8.036 8.036 8.236 -0.200 RESID 609 (Q): N 116.772 116.772 119.864 -3.092 RESID 609 (Q): HA 3.888 3.888 4.145 -0.257 RESID 609 (Q): C 176.992 176.992 177.302 -0.310 RESID 609 (Q): CA 58.108 58.108 58.671 -0.563 RESID 609 (Q): CB 29.153 29.153 28.798 0.355 RESID 609 (Q): H 8.108 8.108 8.408 -0.300 RESID 610 (A): N 119.316 119.316 120.535 -1.219 RESID 610 (A): HA 4.033 4.033 4.191 -0.158 RESID 610 (A): C 178.498 178.498 178.742 -0.244 RESID 610 (A): CA 53.778 53.778 54.401 -0.623 RESID 610 (A): CB 19.392 19.392 18.685 0.707 RESID 610 (A): H 7.756 7.756 7.872 -0.116 RESID 611 (I): N 115.839 115.839 115.875 -0.036 RESID 611 (I): HA 3.675 3.675 4.058 -0.383 RESID 611 (I): C 174.299 174.299 176.572 -2.273 RESID 611 (I): CA 63.725 63.725 63.389 0.336 RESID 611 (I): CB 39.306 39.306 39.105 0.201 RESID 611 (I): H 7.498 7.498 7.432 0.066 RESID 612 (F): N 116.531 116.531 119.764 -3.233 RESID 612 (F): HA 5.096 5.096 5.006 0.090 RESID 612 (F): C 171.610 171.610 173.479 -1.869 RESID 612 (F): CA 51.716 51.716 54.570 -2.854 RESID 612 (F): CB 39.682 39.682 40.921 -1.239 RESID 612 (F): H 8.235 8.235 8.076 0.159 RESID 613 (P): HA 4.573 4.573 4.419 0.154 RESID 613 (P): C 178.269 178.269 176.445 1.824 RESID 613 (P): CA 64.778 64.778 64.072 0.706 RESID 613 (P): CB 32.444 32.444 32.079 0.365 RESID 614 (T): N 109.561 109.561 112.564 -3.003 RESID 614 (T): HA 4.470 4.470 4.474 -0.004 RESID 614 (T): C 172.048 172.048 172.577 -0.529 RESID 614 (T): CA 58.106 58.106 58.262 -0.156 RESID 614 (T): CB 69.549 69.549 68.312 1.237 RESID 614 (T): H 8.025 8.025 7.165 0.860 RESID 615 (P): HA 3.990 3.990 4.396 -0.406 RESID 615 (P): C 176.462 176.462 175.927 0.535 RESID 615 (P): CA 62.692 62.692 62.362 0.330 RESID 615 (P): CB 31.302 31.302 30.555 0.747 RESID 616 (D): N 122.743 122.743 122.872 -0.129 RESID 616 (D): HA 4.753 4.753 4.557 0.196 RESID 616 (D): C 174.226 174.226 176.866 -2.640 RESID 616 (D): CA 51.858 51.858 52.285 -0.427 RESID 616 (D): CB 39.930 39.930 42.715 -2.785 RESID 616 (D): H 8.145 8.145 7.722 0.423 RESID 617 (P): HA 4.110 4.110 4.239 -0.129 RESID 617 (P): C 178.885 178.885 177.188 1.697 RESID 617 (P): CA 66.015 66.015 64.898 1.117 RESID 617 (P): CB 31.934 31.934 32.097 -0.163 RESID 618 (A): N 118.548 118.548 120.814 -2.266 RESID 618 (A): HA 4.083 4.083 4.245 -0.162 RESID 618 (A): C 180.518 180.518 179.986 0.532 RESID 618 (A): CA 54.722 54.722 54.327 0.395 RESID 618 (A): CB 18.191 18.191 18.338 -0.147 RESID 618 (A): H 8.093 8.093 7.717 0.376 RESID 619 (A): N 122.623 122.623 122.221 0.402 RESID 619 (A): HA 4.325 4.325 4.137 0.188 RESID 619 (A): C 179.318 179.318 180.091 -0.773 RESID 619 (A): CA 54.685 54.685 54.678 0.007 RESID 619 (A): CB 18.655 18.655 18.430 0.225 RESID 619 (A): H 8.039 8.039 8.677 -0.638 RESID 620 (L): N 114.041 114.041 117.507 -3.466 RESID 620 (L): HA 4.047 4.047 4.280 -0.233 RESID 620 (L): C 178.288 178.288 177.562 0.726 RESID 620 (L): CA 57.139 57.139 57.011 0.128 RESID 620 (L): CB 42.147 42.147 41.431 0.716 RESID 620 (L): H 7.606 7.606 7.940 -0.334 RESID 621 (K): N 115.255 115.255 114.870 0.385 RESID 621 (K): HA 4.337 4.337 4.432 -0.095 RESID 621 (K): C 175.867 175.867 176.244 -0.377 RESID 621 (K): CA 55.453 55.453 55.491 -0.038 RESID 621 (K): CB 32.881 32.881 32.637 0.244 RESID 621 (K): H 7.272 7.272 7.465 -0.193 RESID 622 (D): N 123.382 123.382 121.269 2.113 RESID 622 (D): HA 4.493 4.493 4.660 -0.167 RESID 622 (D): C 178.117 178.117 176.980 1.137 RESID 622 (D): CA 53.884 53.884 53.612 0.272 RESID 622 (D): CB 43.987 43.987 43.085 0.902 RESID 622 (D): H 7.454 7.454 7.639 -0.185 RESID 623 (R): N 130.356 130.356 125.802 4.554 RESID 623 (R): HA 4.087 4.087 3.971 0.116 RESID 623 (R): C 178.321 178.321 178.467 -0.146 RESID 623 (R): CA 58.789 58.789 58.807 -0.018 RESID 623 (R): CB 29.511 29.511 29.984 -0.473 RESID 623 (R): H 9.107 9.107 8.840 0.267 RESID 624 (R): N 119.125 119.125 119.817 -0.692 RESID 624 (R): HA 3.834 3.834 4.210 -0.376 RESID 624 (R): C 178.521 178.521 178.606 -0.085 RESID 624 (R): CA 58.679 58.679 59.303 -0.624 RESID 624 (R): CB 28.099 28.099 29.933 -1.834 RESID 624 (R): H 9.582 9.582 9.001 0.581 RESID 625 (M): N 120.202 120.202 119.240 0.962 RESID 625 (M): HA 4.527 4.527 4.172 0.355 RESID 625 (M): C 178.749 178.749 177.951 0.798 RESID 625 (M): CA 56.796 56.796 58.822 -2.026 RESID 625 (M): CB 30.890 30.890 32.383 -1.493 RESID 625 (M): H 7.953 7.953 7.687 0.266 RESID 626 (E): N 117.897 117.897 119.080 -1.183 RESID 626 (E): HA 4.060 4.060 3.974 0.086 RESID 626 (E): C 179.640 179.640 179.146 0.494 RESID 626 (E): CA 58.980 58.980 59.575 -0.595 RESID 626 (E): CB 28.532 28.532 28.751 -0.219 RESID 626 (E): H 7.431 7.431 7.805 -0.374 RESID 627 (N): N 117.950 117.950 118.798 -0.848 RESID 627 (N): HA 4.489 4.489 4.459 0.030 RESID 627 (N): C 177.540 177.540 178.017 -0.477 RESID 627 (N): CA 55.798 55.798 56.042 -0.244 RESID 627 (N): CB 37.504 37.504 38.463 -0.959 RESID 627 (N): H 7.442 7.442 8.089 -0.647 RESID 628 (L): N 124.396 124.396 120.016 4.380 RESID 628 (L): HA 4.189 4.189 4.209 -0.020 RESID 628 (L): C 177.838 177.838 178.210 -0.372 RESID 628 (L): CA 59.342 59.342 58.365 0.976 RESID 628 (L): CB 41.701 41.701 41.336 0.365 RESID 628 (L): H 7.873 7.873 7.735 0.138 RESID 629 (V): N 120.503 120.503 120.438 0.065 RESID 629 (V): HA 3.483 3.483 3.557 -0.074 RESID 629 (V): C 177.552 177.552 178.098 -0.546 RESID 629 (V): CA 67.225 67.225 66.941 0.284 RESID 629 (V): CB 31.687 31.687 31.340 0.347 RESID 629 (V): H 8.246 8.246 8.190 0.056 RESID 630 (A): N 120.687 120.687 122.831 -2.144 RESID 630 (A): HA 4.032 4.032 4.028 0.004 RESID 630 (A): C 180.849 180.849 179.297 1.552 RESID 630 (A): CA 55.414 55.414 55.204 0.210 RESID 630 (A): CB 18.092 18.092 18.050 0.042 RESID 630 (A): H 8.159 8.159 8.477 -0.318 RESID 631 (Y): N 121.083 121.083 120.304 0.779 RESID 631 (Y): HA 4.239 4.239 4.016 0.223 RESID 631 (Y): C 177.591 177.591 177.302 0.289 RESID 631 (Y): CA 61.311 61.311 61.683 -0.372 RESID 631 (Y): CB 38.219 38.219 38.349 -0.130 RESID 631 (Y): H 8.102 8.102 8.472 -0.370 RESID 632 (A): N 122.444 122.444 121.445 0.999 RESID 632 (A): HA 3.682 3.682 3.877 -0.195 RESID 632 (A): C 179.014 179.014 179.563 -0.549 RESID 632 (A): CA 55.342 55.342 55.409 -0.067 RESID 632 (A): CB 19.824 19.824 18.031 1.793 RESID 632 (A): H 8.292 8.292 8.338 -0.046 RESID 633 (K): N 115.912 115.912 118.303 -2.391 RESID 633 (K): HA 4.010 4.010 3.882 0.128 RESID 633 (K): C 180.004 180.004 179.119 0.885 RESID 633 (K): CA 59.704 59.704 59.396 0.308 RESID 633 (K): CB 32.667 32.667 31.877 0.790 RESID 633 (K): H 8.548 8.548 8.000 0.548 RESID 634 (K): N 123.870 123.870 120.015 3.855 RESID 634 (K): HA 4.012 4.012 3.862 0.150 RESID 634 (K): C 178.603 178.603 178.691 -0.088 RESID 634 (K): CA 59.102 59.102 59.878 -0.776 RESID 634 (K): CB 31.789 31.789 32.148 -0.359 RESID 634 (K): H 7.943 7.943 7.951 -0.008 RESID 635 (V): N 119.215 119.215 119.335 -0.120 RESID 635 (V): HA 3.676 3.676 3.426 0.250 RESID 635 (V): C 178.574 178.574 177.716 0.858 RESID 635 (V): CA 66.100 66.100 66.595 -0.495 RESID 635 (V): CB 31.611 31.611 31.667 -0.056 RESID 635 (V): H 8.165 8.165 7.972 0.193 RESID 636 (E): N 120.094 120.094 119.677 0.417 RESID 636 (E): HA 3.862 3.862 4.071 -0.209 RESID 636 (E): C 178.666 178.666 179.313 -0.647 RESID 636 (E): CA 61.689 61.689 59.437 2.252 RESID 636 (E): CB 28.719 28.719 28.523 0.196 RESID 636 (E): H 8.331 8.331 8.492 -0.161 RESID 637 (G): N 106.839 106.839 108.230 -1.391 RESID 637 (G): C 176.614 176.614 176.012 0.602 RESID 637 (G): CA 47.337 47.337 46.799 0.538 RESID 637 (G): H 8.145 8.145 8.430 -0.285 RESID 638 (D): N 122.731 122.731 122.649 0.082 RESID 638 (D): HA 4.543 4.543 4.384 0.159 RESID 638 (D): C 180.109 180.109 178.681 1.428 RESID 638 (D): CA 56.894 56.894 56.791 0.103 RESID 638 (D): CB 40.088 40.088 41.157 -1.069 RESID 638 (D): H 8.338 8.338 8.048 0.290 RESID 639 (M): N 121.055 121.055 118.673 2.382 RESID 639 (M): HA 4.389 4.389 4.190 0.199 RESID 639 (M): C 177.737 177.737 178.328 -0.591 RESID 639 (M): CA 58.675 58.675 57.234 1.441 RESID 639 (M): CB 32.530 32.530 31.573 0.957 RESID 639 (M): H 8.193 8.193 8.571 -0.378 RESID 640 (Y): N 121.235 121.235 120.125 1.110 RESID 640 (Y): HA 4.298 4.298 3.674 0.624 RESID 640 (Y): C 178.311 178.311 177.152 1.159 RESID 640 (Y): CA 61.907 61.907 60.686 1.221 RESID 640 (Y): CB 38.950 38.950 37.438 1.512 RESID 640 (Y): H 9.328 9.328 8.151 1.177 RESID 641 (E): N 115.098 115.098 116.843 -1.745 RESID 641 (E): HA 4.366 4.366 3.813 0.553 RESID 641 (E): C 178.006 178.006 178.428 -0.422 RESID 641 (E): CA 57.446 57.446 58.805 -1.359 RESID 641 (E): CB 29.702 29.702 28.973 0.729 RESID 641 (E): H 8.079 8.079 7.554 0.525 RESID 642 (S): N 112.869 112.869 114.641 -1.772 RESID 642 (S): HA 4.394 4.394 4.251 0.143 RESID 642 (S): C 175.251 175.251 176.464 -1.213 RESID 642 (S): CA 60.175 60.175 60.083 0.092 RESID 642 (S): CB 64.388 64.388 63.048 1.339 RESID 642 (S): H 7.968 7.968 7.672 0.296 RESID 643 (A): N 123.763 123.763 123.925 -0.162 RESID 643 (A): HA 4.227 4.227 4.184 0.043 RESID 643 (A): C 177.897 177.897 176.878 1.019 RESID 643 (A): CA 52.599 52.599 52.959 -0.360 RESID 643 (A): CB 19.692 19.692 16.786 2.906 RESID 643 (A): H 8.096 8.096 8.139 -0.043 RESID 644 (N): N 117.176 117.176 115.917 1.259 RESID 644 (N): HA 5.110 5.110 4.523 0.587 RESID 644 (N): C 173.978 173.978 174.890 -0.912 RESID 644 (N): CA 53.354 53.354 54.049 -0.695 RESID 644 (N): CB 40.219 40.219 39.175 1.044 RESID 644 (N): H 9.102 9.102 8.245 0.857 RESID 645 (S): N 111.225 111.225 115.297 -4.072 RESID 645 (S): HA 3.632 3.632 4.796 -1.164 RESID 645 (S): C 171.965 171.965 174.429 -2.464 RESID 645 (S): CA 56.522 56.522 57.661 -1.139 RESID 645 (S): CB 64.968 64.968 66.171 -1.204 RESID 645 (S): H 6.865 6.865 7.504 -0.639 RESID 646 (R): N 121.944 121.944 126.495 -4.551 RESID 646 (R): HA 3.186 3.186 4.269 -1.083 RESID 646 (R): C 177.709 177.709 178.126 -0.417 RESID 646 (R): CA 59.031 59.031 59.988 -0.957 RESID 646 (R): CB 30.253 30.253 29.938 0.316 RESID 646 (R): H 8.685 8.685 9.016 -0.331 RESID 647 (D): N 116.817 116.817 118.609 -1.792 RESID 647 (D): HA 4.295 4.295 4.545 -0.250 RESID 647 (D): C 178.860 178.860 178.566 0.294 RESID 647 (D): CA 57.125 57.125 57.373 -0.248 RESID 647 (D): CB 40.289 40.289 40.538 -0.249 RESID 647 (D): H 8.119 8.119 8.476 -0.357 RESID 648 (E): N 121.231 121.231 120.319 0.912 RESID 648 (E): HA 3.990 3.990 4.166 -0.176 RESID 648 (E): C 177.064 177.064 178.617 -1.553 RESID 648 (E): CA 59.262 59.262 59.298 -0.036 RESID 648 (E): CB 30.138 30.138 29.115 1.023 RESID 648 (E): H 7.799 7.799 8.478 -0.679 RESID 649 (Y): N 122.045 122.045 121.341 0.704 RESID 649 (Y): HA 3.999 3.999 4.163 -0.164 RESID 649 (Y): C 176.140 176.140 177.927 -1.787 RESID 649 (Y): CA 60.669 60.669 60.259 0.410 RESID 649 (Y): CB 38.957 38.957 38.247 0.710 RESID 649 (Y): H 7.338 7.338 8.442 -1.104 RESID 650 (Y): N 115.581 115.581 116.596 -1.015 RESID 650 (Y): HA 3.999 3.999 3.994 0.005 RESID 650 (Y): C 179.058 179.058 178.311 0.747 RESID 650 (Y): CA 60.493 60.493 62.690 -2.197 RESID 650 (Y): CB 37.642 37.642 38.174 -0.532 RESID 650 (Y): H 8.072 8.072 8.080 -0.008 RESID 651 (H): N 118.435 118.435 119.777 -1.342 RESID 651 (H): HA 4.313 4.313 4.263 0.050 RESID 651 (H): CA 59.303 59.303 60.129 -0.826 RESID 651 (H): CB 28.256 28.256 30.368 -2.112 RESID 651 (H): H 8.311 8.311 7.943 0.368 RESID 652 (L): N 121.135 121.135 119.900 1.235 RESID 652 (L): HA 3.993 3.993 3.964 0.029 RESID 652 (L): C 180.822 180.822 179.165 1.657 RESID 652 (L): CA 57.893 57.893 58.252 -0.359 RESID 652 (L): CB 42.037 42.037 41.989 0.048 RESID 652 (L): H 9.141 9.141 8.488 0.653 RESID 653 (L): N 120.947 120.947 118.973 1.974 RESID 653 (L): HA 3.833 3.833 3.844 -0.011 RESID 653 (L): C 178.085 178.085 178.826 -0.741 RESID 653 (L): CA 58.338 58.338 58.003 0.335 RESID 653 (L): CB 41.886 41.886 41.314 0.572 RESID 653 (L): H 7.769 7.769 7.535 0.234 RESID 654 (A): N 120.863 120.863 121.276 -0.413 RESID 654 (A): HA 3.884 3.884 3.868 0.016 RESID 654 (A): C 180.274 180.274 179.379 0.895 RESID 654 (A): CA 55.356 55.356 55.269 0.087 RESID 654 (A): CB 18.190 18.190 17.785 0.405 RESID 654 (A): H 8.111 8.111 8.326 -0.215 RESID 655 (E): N 118.047 118.047 118.414 -0.367 RESID 655 (E): HA 4.018 4.018 3.888 0.130 RESID 655 (E): C 178.311 178.311 178.751 -0.440 RESID 655 (E): CA 59.079 59.079 59.437 -0.358 RESID 655 (E): CB 29.414 29.414 29.451 -0.037 RESID 655 (E): H 8.363 8.363 7.969 0.394 RESID 656 (K): N 120.122 120.122 118.639 1.483 RESID 656 (K): HA 4.050 4.050 4.111 -0.061 RESID 656 (K): C 178.388 178.388 179.395 -1.007 RESID 656 (K): CA 58.129 58.129 58.514 -0.385 RESID 656 (K): CB 31.410 31.410 32.004 -0.594 RESID 656 (K): H 7.852 7.852 7.532 0.320 RESID 657 (I): N 118.294 118.294 120.169 -1.875 RESID 657 (I): HA 3.391 3.391 3.696 -0.305 RESID 657 (I): C 177.061 177.061 178.020 -0.959 RESID 657 (I): CA 66.526 66.526 65.467 1.059 RESID 657 (I): CB 37.900 37.900 37.828 0.072 RESID 657 (I): H 8.199 8.199 8.149 0.050 RESID 658 (Y): N 119.430 119.430 120.654 -1.224 RESID 658 (Y): HA 4.303 4.303 4.041 0.262 RESID 658 (Y): C 177.869 177.869 177.369 0.500 RESID 658 (Y): CA 60.869 60.869 60.738 0.131 RESID 658 (Y): CB 38.205 38.205 38.009 0.196 RESID 658 (Y): H 8.066 8.066 8.185 -0.119 RESID 659 (K): N 118.321 118.321 120.150 -1.829 RESID 659 (K): HA 3.814 3.814 3.867 -0.053 RESID 659 (K): C 180.019 180.019 178.930 1.089 RESID 659 (K): CA 59.860 59.860 59.007 0.853 RESID 659 (K): CB 32.691 32.691 31.549 1.142 RESID 659 (K): H 8.309 8.309 8.065 0.244 RESID 660 (I): N 121.103 121.103 119.926 1.177 RESID 660 (I): HA 3.586 3.586 3.589 -0.003 RESID 660 (I): C 177.404 177.404 177.837 -0.433 RESID 660 (I): CA 66.076 66.076 65.127 0.949 RESID 660 (I): CB 38.384 38.384 37.914 0.470 RESID 660 (I): H 8.546 8.546 8.116 0.430 RESID 661 (Q): N 118.093 118.093 118.434 -0.341 RESID 661 (Q): HA 3.931 3.931 3.898 0.033 RESID 661 (Q): C 179.682 179.682 178.236 1.446 RESID 661 (Q): CA 59.868 59.868 59.076 0.792 RESID 661 (Q): CB 28.061 28.061 28.465 -0.404 RESID 661 (Q): H 8.554 8.554 8.022 0.532 RESID 662 (K): N 119.532 119.532 120.348 -0.816 RESID 662 (K): HA 3.961 3.961 3.796 0.165 RESID 662 (K): C 178.745 178.745 178.520 0.225 RESID 662 (K): CA 58.521 58.521 59.711 -1.190 RESID 662 (K): CB 31.622 31.622 32.119 -0.497 RESID 662 (K): H 8.110 8.110 8.146 -0.036 RESID 663 (E): N 121.313 121.313 119.484 1.829 RESID 663 (E): HA 4.021 4.021 4.007 0.014 RESID 663 (E): C 179.429 179.429 179.274 0.155 RESID 663 (E): CA 59.493 59.493 59.164 0.329 RESID 663 (E): CB 29.164 29.164 29.291 -0.127 RESID 663 (E): H 8.011 8.011 7.984 0.027 RESID 664 (L): N 119.460 119.460 119.130 0.330 RESID 664 (L): HA 3.918 3.918 3.926 -0.008 RESID 664 (L): C 178.785 178.785 179.380 -0.595 RESID 664 (L): CA 58.174 58.174 58.146 0.028 RESID 664 (L): CB 41.905 41.905 41.546 0.359 RESID 664 (L): H 8.342 8.342 8.414 -0.072 RESID 665 (E): N 118.822 118.822 119.069 -0.247 RESID 665 (E): HA 3.973 3.973 3.995 -0.022 RESID 665 (E): C 179.161 179.161 178.883 0.278 RESID 665 (E): CA 58.815 58.815 59.105 -0.290 RESID 665 (E): CB 29.133 29.133 29.306 -0.173 RESID 665 (E): H 8.018 8.018 7.714 0.304 RESID 666 (E): N 118.722 118.722 118.563 0.159 RESID 666 (E): HA 3.972 3.972 4.018 -0.046 RESID 666 (E): C 179.536 179.536 178.585 0.951 RESID 666 (E): CA 58.910 58.910 58.893 0.017 RESID 666 (E): CB 28.881 28.881 29.878 -0.997 RESID 666 (E): H 8.014 8.014 8.321 -0.307 RESID 667 (K): N 119.177 119.177 116.797 2.380 RESID 667 (K): HA 4.141 4.141 4.072 0.069 RESID 667 (K): C 179.425 179.425 179.052 0.373 RESID 667 (K): CA 57.383 57.383 58.750 -1.367 RESID 667 (K): CB 32.005 32.005 32.175 -0.170 RESID 667 (K): H 8.056 8.056 8.118 -0.062 RESID 668 (R): N 119.491 119.491 120.176 -0.685 RESID 668 (R): HA 3.959 3.959 4.325 -0.366 RESID 668 (R): C 178.260 178.260 178.812 -0.552 RESID 668 (R): CA 58.964 58.964 58.352 0.612 RESID 668 (R): CB 30.211 30.211 29.722 0.489 RESID 668 (R): H 8.218 8.218 7.833 0.385 RESID 669 (R): N 117.972 117.972 118.529 -0.557 RESID 669 (R): HA 4.170 4.170 4.099 0.071 RESID 669 (R): C 177.325 177.325 177.255 0.070 RESID 669 (R): CA 57.551 57.551 58.900 -1.349 RESID 669 (R): CB 30.109 30.109 29.669 0.440 RESID 669 (R): H 7.793 7.793 8.183 -0.390 RESID 670 (S): N 114.336 114.336 112.866 1.470 RESID 670 (S): HA 4.410 4.410 4.391 0.019 RESID 670 (S): C 174.266 174.266 174.808 -0.542 RESID 670 (S): CA 58.946 58.946 59.716 -0.770 RESID 670 (S): CB 63.814 63.814 65.120 -1.306 RESID 670 (S): H 7.794 7.794 7.612 0.182 RESID 671 (R): N 122.062 122.062 120.725 1.337 RESID 671 (R): HA 4.347 4.347 4.417 -0.070 RESID 671 (R): C 175.272 175.272 174.510 0.762 RESID 671 (R): CA 56.121 56.121 55.975 0.146 RESID 671 (R): CB 30.507 30.507 29.126 1.381 RESID 671 (R): H 7.740 7.740 7.961 -0.221 N HA C CA CB H RESID 588 (R): 5.499 0.185 -0.554 -0.918 0.798 0.086 RESID 589 (K): 1.021 0.769 2.090 0.007 2.659 0.251 RESID 590 (G): 3.974 ----- 2.587 3.002 ----- 1.122 RESID 591 (W): 2.027 0.105 1.471 0.272 -1.266 1.304 RESID 592 (H): 1.793 -1.120 ----- -0.180 -1.981 -1.345 RESID 593 (E): -3.607 0.012 -0.118 -0.731 0.318 -0.698 RESID 594 (H): -1.399 0.267 ----- -1.010 0.173 -0.478 RESID 595 (V): -0.564 0.090 -0.732 0.709 -0.710 -0.346 RESID 596 (T): -3.256 -0.060 -0.277 -0.776 -0.192 -0.845 RESID 597 (Q): -5.486 -0.202 0.662 -0.611 -0.545 0.019 RESID 598 (D): -2.080 -0.048 -0.013 -0.561 -0.033 0.616 RESID 599 (L): 3.191 0.194 0.484 0.451 -0.334 0.263 RESID 600 (R): -0.336 0.303 0.138 0.745 0.429 0.138 RESID 601 (S): -2.090 0.091 1.523 -0.379 0.465 0.134 RESID 602 (H): -2.423 0.071 ----- -0.833 -2.041 -0.224 RESID 603 (L): 3.512 0.135 0.191 0.303 -1.473 0.414 RESID 604 (V): 0.103 -0.088 -0.299 1.566 0.900 0.537 RESID 605 (H): -2.027 0.052 ----- -1.190 -1.507 -0.292 RESID 606 (K): -1.507 0.340 0.298 -0.656 ----- 0.436 RESID 607 (L): 0.513 -0.003 -0.689 1.013 0.424 0.023 RESID 608 (V): -0.977 -0.166 -0.846 1.235 0.085 -0.200 RESID 609 (Q): -3.092 -0.257 -0.310 -0.563 0.355 -0.300 RESID 610 (A): -1.219 -0.158 -0.244 -0.623 0.707 -0.116 RESID 611 (I): -0.036 -0.383 -2.273 0.336 0.201 0.066 RESID 612 (F): -3.233 0.090 -1.869 -2.854 -1.239 0.159 RESID 613 (P): ----- 0.154 1.824 0.706 0.365 ----- RESID 614 (T): -3.003 -0.004 -0.529 -0.156 1.237 0.860 RESID 615 (P): ----- -0.406 0.535 0.330 0.747 ----- RESID 616 (D): -0.129 0.196 -2.640 -0.427 -2.785 0.423 RESID 617 (P): ----- -0.129 1.697 1.117 -0.163 ----- RESID 618 (A): -2.266 -0.162 0.532 0.395 -0.147 0.376 RESID 619 (A): 0.402 0.188 -0.773 0.007 0.225 -0.638 RESID 620 (L): -3.466 -0.233 0.726 0.128 0.716 -0.334 RESID 621 (K): 0.385 -0.095 -0.377 -0.038 0.244 -0.193 RESID 622 (D): 2.113 -0.167 1.137 0.272 0.902 -0.185 RESID 623 (R): 4.554 0.116 -0.146 -0.018 -0.473 0.267 RESID 624 (R): -0.692 -0.376 -0.085 -0.624 -1.834 0.581 RESID 625 (M): 0.962 0.355 0.798 -2.026 -1.493 0.266 RESID 626 (E): -1.183 0.086 0.494 -0.595 -0.219 -0.374 RESID 627 (N): -0.848 0.030 -0.477 -0.244 -0.959 -0.647 RESID 628 (L): 4.380 -0.020 -0.372 0.976 0.365 0.138 RESID 629 (V): 0.065 -0.074 -0.546 0.284 0.347 0.056 RESID 630 (A): -2.144 0.004 1.552 0.210 0.042 -0.318 RESID 631 (Y): 0.779 0.223 0.289 -0.372 -0.130 -0.370 RESID 632 (A): 0.999 -0.195 -0.549 -0.067 1.793 -0.046 RESID 633 (K): -2.391 0.128 0.885 0.308 0.790 0.548 RESID 634 (K): 3.855 0.150 -0.088 -0.776 -0.359 -0.008 RESID 635 (V): -0.120 0.250 0.858 -0.495 -0.056 0.193 RESID 636 (E): 0.417 -0.209 -0.647 2.252 0.196 -0.161 RESID 637 (G): -1.391 ----- 0.602 0.538 ----- -0.285 RESID 638 (D): 0.082 0.159 1.428 0.103 -1.069 0.290 RESID 639 (M): 2.382 0.199 -0.591 1.441 0.957 -0.378 RESID 640 (Y): 1.110 0.624 1.159 1.221 1.512 1.177 RESID 641 (E): -1.745 0.553 -0.422 -1.359 0.729 0.525 RESID 642 (S): -1.772 0.143 -1.213 0.092 1.339 0.296 RESID 643 (A): -0.162 0.043 1.019 -0.360 2.906 -0.043 RESID 644 (N): 1.259 0.587 -0.912 -0.695 1.044 0.857 RESID 645 (S): -4.072 -1.164 -2.464 -1.139 -1.204 -0.639 RESID 646 (R): -4.551 -1.083 -0.417 -0.957 0.316 -0.331 RESID 647 (D): -1.792 -0.250 0.294 -0.248 -0.249 -0.357 RESID 648 (E): 0.912 -0.176 -1.553 -0.036 1.023 -0.679 RESID 649 (Y): 0.704 -0.164 -1.787 0.410 0.710 -1.104 RESID 650 (Y): -1.015 0.005 0.747 -2.197 -0.532 -0.008 RESID 651 (H): -1.342 0.050 ----- -0.826 -2.112 0.368 RESID 652 (L): 1.235 0.029 1.657 -0.359 0.048 0.653 RESID 653 (L): 1.974 -0.011 -0.741 0.335 0.572 0.234 RESID 654 (A): -0.413 0.016 0.895 0.087 0.405 -0.215 RESID 655 (E): -0.367 0.130 -0.440 -0.358 -0.037 0.394 RESID 656 (K): 1.483 -0.061 -1.007 -0.385 -0.594 0.320 RESID 657 (I): -1.875 -0.305 -0.959 1.059 0.072 0.050 RESID 658 (Y): -1.224 0.262 0.500 0.131 0.196 -0.119 RESID 659 (K): -1.829 -0.053 1.089 0.853 1.142 0.244 RESID 660 (I): 1.177 -0.003 -0.433 0.949 0.470 0.430 RESID 661 (Q): -0.341 0.033 1.446 0.792 -0.404 0.532 RESID 662 (K): -0.816 0.165 0.225 -1.190 -0.497 -0.036 RESID 663 (E): 1.829 0.014 0.155 0.329 -0.127 0.027 RESID 664 (L): 0.330 -0.008 -0.595 0.028 0.359 -0.072 RESID 665 (E): -0.247 -0.022 0.278 -0.290 -0.173 0.304 RESID 666 (E): 0.159 -0.046 0.951 0.017 -0.997 -0.307 RESID 667 (K): 2.380 0.069 0.373 -1.367 -0.170 -0.062 RESID 668 (R): -0.685 -0.366 -0.552 0.612 0.489 0.385 RESID 669 (R): -0.557 0.071 0.070 -1.349 0.440 -0.390 RESID 670 (S): 1.470 0.019 -0.542 -0.770 -1.306 0.182 RESID 671 (R): 1.337 -0.070 0.762 0.146 1.381 -0.221 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 82 Average Difference: 0.162 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 87 Average Difference: 0.008 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 80 Average Difference: -0.055 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 85 Average Difference: 0.042 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 82 Average Difference: -0.002 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 82 Average Difference: -0.040 +/- 0.474 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 116.222 3.530 RESID 587 (V): HA 4.098 4.098 3.693 0.405 RESID 587 (V): C 176.340 176.340 175.580 0.760 RESID 587 (V): CA 62.229 62.229 63.497 -1.268 RESID 587 (V): CB 32.782 32.782 31.828 0.955 RESID 587 (V): H 8.027 8.027 8.145 -0.118 RESID 588 (R): N 125.669 125.669 120.465 5.204 RESID 588 (R): HA 4.322 4.322 4.090 0.232 RESID 588 (R): C 176.109 176.109 175.983 0.126 RESID 588 (R): CA 56.167 56.167 57.366 -1.199 RESID 588 (R): CB 30.651 30.651 29.833 0.818 RESID 588 (R): H 8.528 8.528 8.386 0.142 RESID 589 (K): N 121.018 121.018 120.840 0.178 RESID 589 (K): HA 4.186 4.186 3.918 0.268 RESID 589 (K): C 177.598 177.598 175.885 1.713 RESID 589 (K): CA 54.923 54.923 56.937 -2.014 RESID 589 (K): CB 32.589 32.589 32.271 0.318 RESID 589 (K): H 8.116 8.116 7.759 0.357 RESID 590 (G): N 112.531 112.531 111.627 0.904 RESID 590 (G): C 176.465 176.465 173.666 2.799 RESID 590 (G): CA 47.196 47.196 43.841 3.355 RESID 590 (G): H 8.669 8.669 7.524 1.145 RESID 591 (W): N 119.435 119.435 123.320 -3.885 RESID 591 (W): HA 4.505 4.505 4.188 0.317 RESID 591 (W): C 178.177 178.177 176.452 1.725 RESID 591 (W): CA 58.128 58.128 58.150 -0.022 RESID 591 (W): CB 27.754 27.754 28.278 -0.524 RESID 591 (W): H 8.026 8.026 7.228 0.798 RESID 592 (H): N 119.340 119.340 116.561 2.779 RESID 592 (H): HA 3.501 3.501 4.729 -1.228 RESID 592 (H): CA 56.278 56.278 57.167 -0.889 RESID 592 (H): CB 28.484 28.484 30.025 -1.541 RESID 592 (H): H 7.165 7.165 8.476 -1.311 RESID 593 (E): N 116.536 116.536 119.257 -2.721 RESID 593 (E): HA 3.980 3.980 4.295 -0.315 RESID 593 (E): C 176.675 176.675 176.775 -0.100 RESID 593 (E): CA 58.108 58.108 57.495 0.613 RESID 593 (E): CB 29.180 29.180 29.719 -0.539 RESID 593 (E): H 7.726 7.726 8.350 -0.624 RESID 594 (H): N 112.885 112.885 114.426 -1.541 RESID 594 (H): HA 4.950 4.950 4.825 0.125 RESID 594 (H): CA 54.264 54.264 54.803 -0.539 RESID 594 (H): CB 29.182 29.182 30.253 -1.071 RESID 594 (H): H 7.530 7.530 7.700 -0.170 RESID 595 (V): N 120.678 120.678 121.278 -0.600 RESID 595 (V): HA 4.500 4.500 4.381 0.119 RESID 595 (V): C 174.593 174.593 175.418 -0.825 RESID 595 (V): CA 62.043 62.043 61.099 0.944 RESID 595 (V): CB 33.362 33.362 35.586 -2.224 RESID 595 (V): H 7.492 7.492 7.685 -0.193 RESID 596 (T): N 115.525 115.525 119.349 -3.824 RESID 596 (T): HA 4.494 4.494 4.599 -0.105 RESID 596 (T): C 175.419 175.419 175.857 -0.438 RESID 596 (T): CA 60.001 60.001 60.947 -0.946 RESID 596 (T): CB 71.072 71.072 70.855 0.217 RESID 596 (T): H 7.583 7.583 8.115 -0.532 RESID 597 (Q): N 120.346 120.346 125.364 -5.018 RESID 597 (Q): HA 3.818 3.818 4.081 -0.263 RESID 597 (Q): C 178.079 178.079 177.421 0.658 RESID 597 (Q): CA 58.754 58.754 59.353 -0.599 RESID 597 (Q): CB 28.012 28.012 28.570 -0.558 RESID 597 (Q): H 8.929 8.929 8.892 0.037 RESID 598 (D): N 117.842 117.842 120.351 -2.509 RESID 598 (D): HA 4.340 4.340 4.420 -0.080 RESID 598 (D): C 178.494 178.494 178.681 -0.187 RESID 598 (D): CA 56.893 56.893 57.489 -0.596 RESID 598 (D): CB 40.534 40.534 40.587 -0.054 RESID 598 (D): H 8.382 8.382 7.840 0.542 RESID 599 (L): N 123.174 123.174 120.244 2.930 RESID 599 (L): HA 4.243 4.243 4.036 0.207 RESID 599 (L): C 179.129 179.129 178.479 0.650 RESID 599 (L): CA 58.443 58.443 57.742 0.701 RESID 599 (L): CB 41.634 41.634 41.718 -0.084 RESID 599 (L): H 7.671 7.671 7.979 -0.308 RESID 600 (R): N 118.132 118.132 118.612 -0.480 RESID 600 (R): HA 4.322 4.322 4.159 0.163 RESID 600 (R): C 179.103 179.103 179.059 0.044 RESID 600 (R): CA 60.396 60.396 58.666 1.730 RESID 600 (R): CB 30.520 30.520 29.847 0.673 RESID 600 (R): H 7.768 7.768 7.672 0.096 RESID 601 (S): N 112.865 112.865 114.781 -1.916 RESID 601 (S): HA 4.134 4.134 4.019 0.115 RESID 601 (S): C 177.665 177.665 176.194 1.471 RESID 601 (S): CA 61.534 61.534 61.672 -0.138 RESID 601 (S): CB 62.758 62.758 62.774 -0.016 RESID 601 (S): H 8.501 8.501 8.490 0.011 RESID 602 (H): N 121.543 121.543 123.483 -1.940 RESID 602 (H): HA 4.493 4.493 4.332 0.161 RESID 602 (H): CA 58.909 58.909 60.208 -1.299 RESID 602 (H): CB 28.089 28.089 30.021 -1.932 RESID 602 (H): H 8.098 8.098 8.321 -0.223 RESID 603 (L): N 122.394 122.394 118.617 3.777 RESID 603 (L): HA 4.028 4.028 3.956 0.072 RESID 603 (L): C 179.275 179.275 178.817 0.458 RESID 603 (L): CA 58.097 58.097 57.881 0.216 RESID 603 (L): CB 40.222 40.222 41.652 -1.430 RESID 603 (L): H 8.293 8.293 7.689 0.604 RESID 604 (V): N 120.325 120.325 119.941 0.384 RESID 604 (V): HA 3.428 3.428 3.447 -0.019 RESID 604 (V): C 178.026 178.026 177.978 0.048 RESID 604 (V): CA 67.892 67.892 67.013 0.879 RESID 604 (V): CB 31.603 31.603 31.448 0.155 RESID 604 (V): H 8.409 8.409 7.391 1.018 RESID 605 (H): N 116.275 116.275 118.524 -2.249 RESID 605 (H): HA 4.252 4.252 4.173 0.079 RESID 605 (H): CA 59.091 59.091 59.687 -0.596 RESID 605 (H): CB 27.880 27.880 29.459 -1.579 RESID 605 (H): H 7.908 7.908 7.781 0.127 RESID 606 (K): N 119.506 119.506 120.406 -0.900 RESID 606 (K): HA 4.273 4.273 3.949 0.324 RESID 606 (K): C 178.947 178.947 178.920 0.027 RESID 606 (K): CA 58.804 58.804 59.693 -0.889 RESID 606 (K): H 8.092 8.092 7.681 0.411 RESID 607 (L): N 121.321 121.321 121.439 -0.118 RESID 607 (L): HA 3.958 3.958 3.990 -0.032 RESID 607 (L): C 177.899 177.899 178.556 -0.657 RESID 607 (L): CA 58.826 58.826 57.890 0.936 RESID 607 (L): CB 42.523 42.523 42.100 0.423 RESID 607 (L): H 7.994 7.994 7.888 0.106 RESID 608 (V): N 118.191 118.191 119.144 -0.953 RESID 608 (V): HA 3.347 3.347 3.561 -0.214 RESID 608 (V): C 177.033 177.033 178.132 -1.099 RESID 608 (V): CA 67.943 67.943 66.542 1.401 RESID 608 (V): CB 31.652 31.652 31.668 -0.016 RESID 608 (V): H 8.036 8.036 7.937 0.099 RESID 609 (Q): N 116.772 116.772 120.013 -3.241 RESID 609 (Q): HA 3.888 3.888 4.170 -0.282 RESID 609 (Q): C 176.992 176.992 177.884 -0.892 RESID 609 (Q): CA 58.108 58.108 58.393 -0.285 RESID 609 (Q): CB 29.153 29.153 28.355 0.798 RESID 609 (Q): H 8.108 8.108 8.546 -0.438 RESID 610 (A): N 119.316 119.316 120.523 -1.207 RESID 610 (A): HA 4.033 4.033 4.181 -0.148 RESID 610 (A): C 178.498 178.498 178.809 -0.311 RESID 610 (A): CA 53.778 53.778 54.581 -0.804 RESID 610 (A): CB 19.392 19.392 18.457 0.935 RESID 610 (A): H 7.756 7.756 7.870 -0.114 RESID 611 (I): N 115.839 115.839 116.177 -0.338 RESID 611 (I): HA 3.675 3.675 4.029 -0.354 RESID 611 (I): C 174.299 174.299 176.648 -2.349 RESID 611 (I): CA 63.725 63.725 63.517 0.208 RESID 611 (I): CB 39.306 39.306 38.899 0.407 RESID 611 (I): H 7.498 7.498 7.374 0.124 RESID 612 (F): N 116.531 116.531 119.688 -3.157 RESID 612 (F): HA 5.096 5.096 4.999 0.097 RESID 612 (F): C 171.610 171.610 173.296 -1.686 RESID 612 (F): CA 51.716 51.716 54.638 -2.922 RESID 612 (F): CB 39.682 39.682 41.090 -1.408 RESID 612 (F): H 8.235 8.235 7.812 0.423 RESID 613 (P): HA 4.573 4.573 4.680 -0.107 RESID 613 (P): C 178.269 178.269 176.398 1.871 RESID 613 (P): CA 64.778 64.778 63.783 0.995 RESID 613 (P): CB 32.444 32.444 31.438 1.006 RESID 614 (T): N 109.561 109.561 113.032 -3.471 RESID 614 (T): HA 4.470 4.470 4.286 0.184 RESID 614 (T): C 172.048 172.048 172.497 -0.449 RESID 614 (T): CA 58.106 58.106 59.364 -1.258 RESID 614 (T): CB 69.549 69.549 68.398 1.151 RESID 614 (T): H 8.025 8.025 7.397 0.628 RESID 615 (P): HA 3.990 3.990 4.488 -0.498 RESID 615 (P): C 176.462 176.462 175.876 0.586 RESID 615 (P): CA 62.692 62.692 62.055 0.637 RESID 615 (P): CB 31.302 31.302 30.491 0.811 RESID 616 (D): N 122.743 122.743 123.346 -0.603 RESID 616 (D): HA 4.753 4.753 4.601 0.152 RESID 616 (D): C 174.226 174.226 176.871 -2.645 RESID 616 (D): CA 51.858 51.858 52.084 -0.226 RESID 616 (D): CB 39.930 39.930 42.794 -2.864 RESID 616 (D): H 8.145 8.145 7.679 0.466 RESID 617 (P): HA 4.110 4.110 4.234 -0.124 RESID 617 (P): C 178.885 178.885 176.950 1.935 RESID 617 (P): CA 66.015 66.015 64.847 1.168 RESID 617 (P): CB 31.934 31.934 31.986 -0.052 RESID 618 (A): N 118.548 118.548 120.125 -1.577 RESID 618 (A): HA 4.083 4.083 4.295 -0.212 RESID 618 (A): C 180.518 180.518 179.905 0.613 RESID 618 (A): CA 54.722 54.722 53.857 0.865 RESID 618 (A): CB 18.191 18.191 18.800 -0.609 RESID 618 (A): H 8.093 8.093 7.918 0.175 RESID 619 (A): N 122.623 122.623 122.577 0.046 RESID 619 (A): HA 4.325 4.325 4.127 0.198 RESID 619 (A): C 179.318 179.318 180.059 -0.741 RESID 619 (A): CA 54.685 54.685 54.735 -0.050 RESID 619 (A): CB 18.655 18.655 18.435 0.220 RESID 619 (A): H 8.039 8.039 8.877 -0.838 RESID 620 (L): N 114.041 114.041 116.687 -2.646 RESID 620 (L): HA 4.047 4.047 4.262 -0.215 RESID 620 (L): C 178.288 178.288 177.807 0.481 RESID 620 (L): CA 57.139 57.139 56.967 0.172 RESID 620 (L): CB 42.147 42.147 41.614 0.533 RESID 620 (L): H 7.606 7.606 8.135 -0.529 RESID 621 (K): N 115.255 115.255 116.345 -1.090 RESID 621 (K): HA 4.337 4.337 4.349 -0.012 RESID 621 (K): C 175.867 175.867 175.448 0.419 RESID 621 (K): CA 55.453 55.453 55.380 0.073 RESID 621 (K): CB 32.881 32.881 33.006 -0.125 RESID 621 (K): H 7.272 7.272 7.505 -0.233 RESID 622 (D): N 123.382 123.382 120.633 2.749 RESID 622 (D): HA 4.493 4.493 4.682 -0.189 RESID 622 (D): C 178.117 178.117 176.884 1.233 RESID 622 (D): CA 53.884 53.884 52.929 0.954 RESID 622 (D): CB 43.987 43.987 42.547 1.440 RESID 622 (D): H 7.454 7.454 7.604 -0.150 RESID 623 (R): N 130.356 130.356 126.513 3.843 RESID 623 (R): HA 4.087 4.087 3.967 0.120 RESID 623 (R): C 178.321 178.321 177.977 0.344 RESID 623 (R): CA 58.789 58.789 58.400 0.389 RESID 623 (R): CB 29.511 29.511 29.889 -0.378 RESID 623 (R): H 9.107 9.107 8.842 0.265 RESID 624 (R): N 119.125 119.125 119.663 -0.538 RESID 624 (R): HA 3.834 3.834 4.029 -0.195 RESID 624 (R): C 178.521 178.521 178.331 0.190 RESID 624 (R): CA 58.679 58.679 58.936 -0.257 RESID 624 (R): CB 28.099 28.099 29.787 -1.688 RESID 624 (R): H 9.582 9.582 7.781 1.801 RESID 625 (M): N 120.202 120.202 119.349 0.853 RESID 625 (M): HA 4.527 4.527 4.146 0.381 RESID 625 (M): C 178.749 178.749 177.985 0.764 RESID 625 (M): CA 56.796 56.796 58.936 -2.140 RESID 625 (M): CB 30.890 30.890 32.347 -1.457 RESID 625 (M): H 7.953 7.953 7.720 0.233 RESID 626 (E): N 117.897 117.897 118.915 -1.018 RESID 626 (E): HA 4.060 4.060 3.943 0.117 RESID 626 (E): C 179.640 179.640 179.290 0.350 RESID 626 (E): CA 58.980 58.980 59.543 -0.563 RESID 626 (E): CB 28.532 28.532 28.645 -0.113 RESID 626 (E): H 7.431 7.431 7.806 -0.375 RESID 627 (N): N 117.950 117.950 118.107 -0.157 RESID 627 (N): HA 4.489 4.489 4.473 0.016 RESID 627 (N): C 177.540 177.540 177.960 -0.420 RESID 627 (N): CA 55.798 55.798 55.962 -0.164 RESID 627 (N): CB 37.504 37.504 38.624 -1.120 RESID 627 (N): H 7.442 7.442 7.669 -0.227 RESID 628 (L): N 124.396 124.396 119.593 4.803 RESID 628 (L): HA 4.189 4.189 4.241 -0.052 RESID 628 (L): C 177.838 177.838 178.582 -0.744 RESID 628 (L): CA 59.342 59.342 58.246 1.096 RESID 628 (L): CB 41.701 41.701 41.490 0.210 RESID 628 (L): H 7.873 7.873 7.552 0.321 RESID 629 (V): N 120.503 120.503 119.926 0.577 RESID 629 (V): HA 3.483 3.483 3.658 -0.175 RESID 629 (V): C 177.552 177.552 178.301 -0.749 RESID 629 (V): CA 67.225 67.225 65.896 1.329 RESID 629 (V): CB 31.687 31.687 30.636 1.051 RESID 629 (V): H 8.246 8.246 8.260 -0.014 RESID 630 (A): N 120.687 120.687 123.560 -2.873 RESID 630 (A): HA 4.032 4.032 3.956 0.076 RESID 630 (A): C 180.849 180.849 178.955 1.894 RESID 630 (A): CA 55.414 55.414 55.262 0.152 RESID 630 (A): CB 18.092 18.092 18.270 -0.178 RESID 630 (A): H 8.159 8.159 8.320 -0.161 RESID 631 (Y): N 121.083 121.083 120.050 1.033 RESID 631 (Y): HA 4.239 4.239 4.026 0.213 RESID 631 (Y): C 177.591 177.591 176.915 0.676 RESID 631 (Y): CA 61.311 61.311 61.301 0.010 RESID 631 (Y): CB 38.219 38.219 38.003 0.216 RESID 631 (Y): H 8.102 8.102 8.069 0.033 RESID 632 (A): N 122.444 122.444 120.982 1.462 RESID 632 (A): HA 3.682 3.682 3.868 -0.186 RESID 632 (A): C 179.014 179.014 179.771 -0.757 RESID 632 (A): CA 55.342 55.342 55.179 0.163 RESID 632 (A): CB 19.824 19.824 18.098 1.726 RESID 632 (A): H 8.292 8.292 7.682 0.610 RESID 633 (K): N 115.912 115.912 118.671 -2.759 RESID 633 (K): HA 4.010 4.010 4.265 -0.255 RESID 633 (K): C 180.004 180.004 179.500 0.504 RESID 633 (K): CA 59.704 59.704 58.388 1.316 RESID 633 (K): CB 32.667 32.667 31.723 0.944 RESID 633 (K): H 8.548 8.548 7.925 0.623 RESID 634 (K): N 123.870 123.870 120.058 3.812 RESID 634 (K): HA 4.012 4.012 4.010 0.002 RESID 634 (K): C 178.603 178.603 179.020 -0.417 RESID 634 (K): CA 59.102 59.102 59.177 -0.075 RESID 634 (K): CB 31.789 31.789 32.075 -0.286 RESID 634 (K): H 7.943 7.943 8.115 -0.172 RESID 635 (V): N 119.215 119.215 119.180 0.035 RESID 635 (V): HA 3.676 3.676 3.396 0.280 RESID 635 (V): C 178.574 178.574 177.186 1.388 RESID 635 (V): CA 66.100 66.100 67.104 -1.004 RESID 635 (V): CB 31.611 31.611 31.451 0.160 RESID 635 (V): H 8.165 8.165 8.073 0.092 RESID 636 (E): N 120.094 120.094 119.480 0.614 RESID 636 (E): HA 3.862 3.862 4.035 -0.173 RESID 636 (E): C 178.666 178.666 179.502 -0.836 RESID 636 (E): CA 61.689 61.689 59.677 2.012 RESID 636 (E): CB 28.719 28.719 28.912 -0.193 RESID 636 (E): H 8.331 8.331 8.473 -0.142 RESID 637 (G): N 106.839 106.839 108.718 -1.879 RESID 637 (G): C 176.614 176.614 175.692 0.922 RESID 637 (G): CA 47.337 47.337 46.741 0.596 RESID 637 (G): H 8.145 8.145 8.157 -0.012 RESID 638 (D): N 122.731 122.731 123.211 -0.480 RESID 638 (D): HA 4.543 4.543 4.416 0.127 RESID 638 (D): C 180.109 180.109 179.108 1.001 RESID 638 (D): CA 56.894 56.894 57.026 -0.132 RESID 638 (D): CB 40.088 40.088 41.160 -1.072 RESID 638 (D): H 8.338 8.338 8.279 0.059 RESID 639 (M): N 121.055 121.055 118.430 2.625 RESID 639 (M): HA 4.389 4.389 4.188 0.201 RESID 639 (M): C 177.737 177.737 178.171 -0.434 RESID 639 (M): CA 58.675 58.675 56.888 1.787 RESID 639 (M): CB 32.530 32.530 31.184 1.346 RESID 639 (M): H 8.193 8.193 8.619 -0.426 RESID 640 (Y): N 121.235 121.235 120.096 1.139 RESID 640 (Y): HA 4.298 4.298 3.831 0.467 RESID 640 (Y): C 178.311 178.311 176.529 1.782 RESID 640 (Y): CA 61.907 61.907 61.130 0.777 RESID 640 (Y): CB 38.950 38.950 37.916 1.034 RESID 640 (Y): H 9.328 9.328 7.747 1.581 RESID 641 (E): N 115.098 115.098 116.890 -1.792 RESID 641 (E): HA 4.366 4.366 3.988 0.378 RESID 641 (E): C 178.006 178.006 179.201 -1.195 RESID 641 (E): CA 57.446 57.446 58.748 -1.302 RESID 641 (E): CB 29.702 29.702 29.265 0.437 RESID 641 (E): H 8.079 8.079 7.607 0.472 RESID 642 (S): N 112.869 112.869 115.460 -2.591 RESID 642 (S): HA 4.394 4.394 4.278 0.116 RESID 642 (S): C 175.251 175.251 176.400 -1.149 RESID 642 (S): CA 60.175 60.175 60.741 -0.566 RESID 642 (S): CB 64.388 64.388 62.964 1.424 RESID 642 (S): H 7.968 7.968 7.647 0.321 RESID 643 (A): N 123.763 123.763 122.974 0.789 RESID 643 (A): HA 4.227 4.227 4.206 0.021 RESID 643 (A): C 177.897 177.897 176.894 1.003 RESID 643 (A): CA 52.599 52.599 52.810 -0.211 RESID 643 (A): CB 19.692 19.692 17.125 2.567 RESID 643 (A): H 8.096 8.096 8.212 -0.116 RESID 644 (N): N 117.176 117.176 116.663 0.513 RESID 644 (N): HA 5.110 5.110 4.421 0.689 RESID 644 (N): C 173.978 173.978 174.386 -0.408 RESID 644 (N): CA 53.354 53.354 53.770 -0.416 RESID 644 (N): CB 40.219 40.219 38.988 1.231 RESID 644 (N): H 9.102 9.102 8.035 1.067 RESID 645 (S): N 111.225 111.225 113.204 -1.979 RESID 645 (S): HA 3.632 3.632 4.789 -1.157 RESID 645 (S): C 171.965 171.965 174.372 -2.407 RESID 645 (S): CA 56.522 56.522 57.427 -0.905 RESID 645 (S): CB 64.968 64.968 66.134 -1.166 RESID 645 (S): H 6.865 6.865 7.333 -0.468 RESID 646 (R): N 121.944 121.944 125.409 -3.465 RESID 646 (R): HA 3.186 3.186 4.193 -1.007 RESID 646 (R): C 177.709 177.709 178.382 -0.673 RESID 646 (R): CA 59.031 59.031 60.022 -0.991 RESID 646 (R): CB 30.253 30.253 30.044 0.209 RESID 646 (R): H 8.685 8.685 8.968 -0.283 RESID 647 (D): N 116.817 116.817 117.995 -1.178 RESID 647 (D): HA 4.295 4.295 4.469 -0.174 RESID 647 (D): C 178.860 178.860 178.449 0.411 RESID 647 (D): CA 57.125 57.125 57.650 -0.525 RESID 647 (D): CB 40.289 40.289 40.391 -0.102 RESID 647 (D): H 8.119 8.119 8.503 -0.384 RESID 648 (E): N 121.231 121.231 120.372 0.859 RESID 648 (E): HA 3.990 3.990 4.180 -0.190 RESID 648 (E): C 177.064 177.064 178.345 -1.281 RESID 648 (E): CA 59.262 59.262 59.135 0.127 RESID 648 (E): CB 30.138 30.138 29.270 0.868 RESID 648 (E): H 7.799 7.799 8.305 -0.506 RESID 649 (Y): N 122.045 122.045 121.379 0.666 RESID 649 (Y): HA 3.999 3.999 4.158 -0.159 RESID 649 (Y): C 176.140 176.140 177.790 -1.650 RESID 649 (Y): CA 60.669 60.669 60.120 0.549 RESID 649 (Y): CB 38.957 38.957 38.161 0.796 RESID 649 (Y): H 7.338 7.338 8.235 -0.897 RESID 650 (Y): N 115.581 115.581 116.479 -0.898 RESID 650 (Y): HA 3.999 3.999 4.020 -0.021 RESID 650 (Y): C 179.058 179.058 178.229 0.829 RESID 650 (Y): CA 60.493 60.493 62.667 -2.174 RESID 650 (Y): CB 37.642 37.642 37.865 -0.223 RESID 650 (Y): H 8.072 8.072 8.010 0.062 RESID 651 (H): N 118.435 118.435 119.385 -0.950 RESID 651 (H): HA 4.313 4.313 4.323 -0.010 RESID 651 (H): CA 59.303 59.303 59.551 -0.248 RESID 651 (H): CB 28.256 28.256 30.031 -1.775 RESID 651 (H): H 8.311 8.311 7.618 0.693 RESID 652 (L): N 121.135 121.135 119.601 1.534 RESID 652 (L): HA 3.993 3.993 3.755 0.238 RESID 652 (L): C 180.822 180.822 179.173 1.649 RESID 652 (L): CA 57.893 57.893 57.950 -0.057 RESID 652 (L): CB 42.037 42.037 41.767 0.269 RESID 652 (L): H 9.141 9.141 8.123 1.018 RESID 653 (L): N 120.947 120.947 118.736 2.211 RESID 653 (L): HA 3.833 3.833 3.879 -0.046 RESID 653 (L): C 178.085 178.085 178.893 -0.808 RESID 653 (L): CA 58.338 58.338 57.978 0.360 RESID 653 (L): CB 41.886 41.886 41.363 0.523 RESID 653 (L): H 7.769 7.769 7.409 0.360 RESID 654 (A): N 120.863 120.863 121.338 -0.475 RESID 654 (A): HA 3.884 3.884 3.908 -0.024 RESID 654 (A): C 180.274 180.274 179.484 0.790 RESID 654 (A): CA 55.356 55.356 55.269 0.087 RESID 654 (A): CB 18.190 18.190 17.894 0.296 RESID 654 (A): H 8.111 8.111 8.125 -0.014 RESID 655 (E): N 118.047 118.047 118.636 -0.589 RESID 655 (E): HA 4.018 4.018 4.020 -0.002 RESID 655 (E): C 178.311 178.311 179.019 -0.708 RESID 655 (E): CA 59.079 59.079 59.637 -0.558 RESID 655 (E): CB 29.414 29.414 29.463 -0.049 RESID 655 (E): H 8.363 8.363 8.080 0.283 RESID 656 (K): N 120.122 120.122 118.433 1.689 RESID 656 (K): HA 4.050 4.050 4.119 -0.069 RESID 656 (K): C 178.388 178.388 179.204 -0.816 RESID 656 (K): CA 58.129 58.129 58.534 -0.405 RESID 656 (K): CB 31.410 31.410 32.181 -0.770 RESID 656 (K): H 7.852 7.852 7.386 0.466 RESID 657 (I): N 118.294 118.294 120.076 -1.782 RESID 657 (I): HA 3.391 3.391 3.724 -0.333 RESID 657 (I): C 177.061 177.061 178.098 -1.037 RESID 657 (I): CA 66.526 66.526 65.430 1.096 RESID 657 (I): CB 37.900 37.900 37.896 0.004 RESID 657 (I): H 8.199 8.199 8.002 0.197 RESID 658 (Y): N 119.430 119.430 120.500 -1.070 RESID 658 (Y): HA 4.303 4.303 4.074 0.229 RESID 658 (Y): C 177.869 177.869 177.448 0.421 RESID 658 (Y): CA 60.869 60.869 61.552 -0.683 RESID 658 (Y): CB 38.205 38.205 38.221 -0.016 RESID 658 (Y): H 8.066 8.066 8.290 -0.224 RESID 659 (K): N 118.321 118.321 119.358 -1.037 RESID 659 (K): HA 3.814 3.814 3.886 -0.072 RESID 659 (K): C 180.019 180.019 179.244 0.775 RESID 659 (K): CA 59.860 59.860 59.048 0.812 RESID 659 (K): CB 32.691 32.691 31.764 0.927 RESID 659 (K): H 8.309 8.309 7.907 0.402 RESID 660 (I): N 121.103 121.103 120.421 0.682 RESID 660 (I): HA 3.586 3.586 3.695 -0.109 RESID 660 (I): C 177.404 177.404 177.844 -0.440 RESID 660 (I): CA 66.076 66.076 65.294 0.782 RESID 660 (I): CB 38.384 38.384 37.881 0.503 RESID 660 (I): H 8.546 8.546 7.953 0.593 RESID 661 (Q): N 118.093 118.093 118.651 -0.558 RESID 661 (Q): HA 3.931 3.931 3.877 0.054 RESID 661 (Q): C 179.682 179.682 178.270 1.412 RESID 661 (Q): CA 59.868 59.868 59.110 0.758 RESID 661 (Q): CB 28.061 28.061 28.360 -0.299 RESID 661 (Q): H 8.554 8.554 7.936 0.618 RESID 662 (K): N 119.532 119.532 120.613 -1.081 RESID 662 (K): HA 3.961 3.961 3.828 0.133 RESID 662 (K): C 178.745 178.745 178.796 -0.051 RESID 662 (K): CA 58.521 58.521 59.728 -1.207 RESID 662 (K): CB 31.622 31.622 32.277 -0.655 RESID 662 (K): H 8.110 8.110 8.062 0.048 RESID 663 (E): N 121.313 121.313 119.977 1.336 RESID 663 (E): HA 4.021 4.021 3.992 0.029 RESID 663 (E): C 179.429 179.429 179.112 0.317 RESID 663 (E): CA 59.493 59.493 59.480 0.013 RESID 663 (E): CB 29.164 29.164 29.592 -0.428 RESID 663 (E): H 8.011 8.011 7.973 0.038 RESID 664 (L): N 119.460 119.460 119.498 -0.038 RESID 664 (L): HA 3.918 3.918 3.955 -0.037 RESID 664 (L): C 178.785 178.785 179.248 -0.463 RESID 664 (L): CA 58.174 58.174 57.974 0.200 RESID 664 (L): CB 41.905 41.905 41.545 0.360 RESID 664 (L): H 8.342 8.342 8.692 -0.350 RESID 665 (E): N 118.822 118.822 119.542 -0.720 RESID 665 (E): HA 3.973 3.973 3.960 0.013 RESID 665 (E): C 179.161 179.161 178.841 0.320 RESID 665 (E): CA 58.815 58.815 59.304 -0.489 RESID 665 (E): CB 29.133 29.133 29.505 -0.372 RESID 665 (E): H 8.018 8.018 7.686 0.332 RESID 666 (E): N 118.722 118.722 118.595 0.127 RESID 666 (E): HA 3.972 3.972 4.097 -0.125 RESID 666 (E): C 179.536 179.536 179.042 0.494 RESID 666 (E): CA 58.910 58.910 58.682 0.228 RESID 666 (E): CB 28.881 28.881 29.477 -0.596 RESID 666 (E): H 8.014 8.014 8.086 -0.072 RESID 667 (K): N 119.177 119.177 118.713 0.464 RESID 667 (K): HA 4.141 4.141 3.979 0.162 RESID 667 (K): C 179.425 179.425 178.489 0.936 RESID 667 (K): CA 57.383 57.383 59.206 -1.823 RESID 667 (K): CB 32.005 32.005 32.035 -0.029 RESID 667 (K): H 8.056 8.056 8.597 -0.541 RESID 668 (R): N 119.491 119.491 118.956 0.535 RESID 668 (R): HA 3.959 3.959 4.321 -0.362 RESID 668 (R): C 178.260 178.260 177.123 1.137 RESID 668 (R): CA 58.964 58.964 56.669 2.295 RESID 668 (R): CB 30.211 30.211 29.602 0.609 RESID 668 (R): H 8.218 8.218 7.656 0.562 RESID 669 (R): N 117.972 117.972 118.890 -0.918 RESID 669 (R): HA 4.170 4.170 4.103 0.067 RESID 669 (R): C 177.325 177.325 177.363 -0.038 RESID 669 (R): CA 57.551 57.551 58.727 -1.175 RESID 669 (R): CB 30.109 30.109 29.999 0.110 RESID 669 (R): H 7.793 7.793 7.793 -0.000 RESID 670 (S): N 114.336 114.336 111.145 3.191 RESID 670 (S): HA 4.410 4.410 4.468 -0.058 RESID 670 (S): C 174.266 174.266 174.158 0.108 RESID 670 (S): CA 58.946 58.946 58.959 -0.013 RESID 670 (S): CB 63.814 63.814 65.083 -1.269 RESID 670 (S): H 7.794 7.794 7.795 -0.001 RESID 671 (R): N 122.062 122.062 120.364 1.698 RESID 671 (R): HA 4.347 4.347 4.560 -0.213 RESID 671 (R): C 175.272 175.272 175.206 0.066 RESID 671 (R): CA 56.121 56.121 55.279 0.842 RESID 671 (R): CB 30.507 30.507 32.378 -1.871 RESID 671 (R): H 7.740 7.740 7.955 -0.215 N HA C CA CB H RESID 588 (R): 5.204 0.232 0.126 -1.199 0.818 0.142 RESID 589 (K): 0.178 0.268 1.713 -2.014 0.318 0.357 RESID 590 (G): 0.904 ----- 2.799 3.355 ----- 1.145 RESID 591 (W): -3.885 0.317 1.725 -0.022 -0.524 0.798 RESID 592 (H): 2.779 -1.228 ----- -0.889 -1.541 -1.311 RESID 593 (E): -2.721 -0.315 -0.100 0.613 -0.539 -0.624 RESID 594 (H): -1.541 0.125 ----- -0.539 -1.071 -0.170 RESID 595 (V): -0.600 0.119 -0.825 0.944 -2.224 -0.193 RESID 596 (T): -3.824 -0.105 -0.438 -0.946 0.217 -0.532 RESID 597 (Q): -5.018 -0.263 0.658 -0.599 -0.558 0.037 RESID 598 (D): -2.509 -0.080 -0.187 -0.596 -0.054 0.542 RESID 599 (L): 2.930 0.207 0.650 0.701 -0.084 -0.308 RESID 600 (R): -0.480 0.163 0.044 1.730 0.673 0.096 RESID 601 (S): -1.916 0.115 1.471 -0.138 -0.016 0.011 RESID 602 (H): -1.940 0.161 ----- -1.299 -1.932 -0.223 RESID 603 (L): 3.777 0.072 0.458 0.216 -1.430 0.604 RESID 604 (V): 0.384 -0.019 0.048 0.879 0.155 1.018 RESID 605 (H): -2.249 0.079 ----- -0.596 -1.579 0.127 RESID 606 (K): -0.900 0.324 0.027 -0.889 ----- 0.411 RESID 607 (L): -0.118 -0.032 -0.657 0.936 0.423 0.106 RESID 608 (V): -0.953 -0.214 -1.099 1.401 -0.016 0.099 RESID 609 (Q): -3.241 -0.282 -0.892 -0.285 0.798 -0.438 RESID 610 (A): -1.207 -0.148 -0.311 -0.804 0.935 -0.114 RESID 611 (I): -0.338 -0.354 -2.349 0.208 0.407 0.124 RESID 612 (F): -3.157 0.097 -1.686 -2.922 -1.408 0.423 RESID 613 (P): ----- -0.107 1.871 0.995 1.006 ----- RESID 614 (T): -3.471 0.184 -0.449 -1.258 1.151 0.628 RESID 615 (P): ----- -0.498 0.586 0.637 0.811 ----- RESID 616 (D): -0.603 0.152 -2.645 -0.226 -2.864 0.466 RESID 617 (P): ----- -0.124 1.935 1.168 -0.052 ----- RESID 618 (A): -1.577 -0.212 0.613 0.865 -0.609 0.175 RESID 619 (A): 0.046 0.198 -0.741 -0.050 0.220 -0.838 RESID 620 (L): -2.646 -0.215 0.481 0.172 0.533 -0.529 RESID 621 (K): -1.090 -0.012 0.419 0.073 -0.125 -0.233 RESID 622 (D): 2.749 -0.189 1.233 0.954 1.440 -0.150 RESID 623 (R): 3.843 0.120 0.344 0.389 -0.378 0.265 RESID 624 (R): -0.538 -0.195 0.190 -0.257 -1.688 1.801 RESID 625 (M): 0.853 0.381 0.764 -2.140 -1.457 0.233 RESID 626 (E): -1.018 0.117 0.350 -0.563 -0.113 -0.375 RESID 627 (N): -0.157 0.016 -0.420 -0.164 -1.120 -0.227 RESID 628 (L): 4.803 -0.052 -0.744 1.096 0.210 0.321 RESID 629 (V): 0.577 -0.175 -0.749 1.329 1.051 -0.014 RESID 630 (A): -2.873 0.076 1.894 0.152 -0.178 -0.161 RESID 631 (Y): 1.033 0.213 0.676 0.010 0.216 0.033 RESID 632 (A): 1.462 -0.186 -0.757 0.163 1.726 0.610 RESID 633 (K): -2.759 -0.255 0.504 1.316 0.944 0.623 RESID 634 (K): 3.812 0.002 -0.417 -0.075 -0.286 -0.172 RESID 635 (V): 0.035 0.280 1.388 -1.004 0.160 0.092 RESID 636 (E): 0.614 -0.173 -0.836 2.012 -0.193 -0.142 RESID 637 (G): -1.879 ----- 0.922 0.596 ----- -0.012 RESID 638 (D): -0.480 0.127 1.001 -0.132 -1.072 0.059 RESID 639 (M): 2.625 0.201 -0.434 1.787 1.346 -0.426 RESID 640 (Y): 1.139 0.467 1.782 0.777 1.034 1.581 RESID 641 (E): -1.792 0.378 -1.195 -1.302 0.437 0.472 RESID 642 (S): -2.591 0.116 -1.149 -0.566 1.424 0.321 RESID 643 (A): 0.789 0.021 1.003 -0.211 2.567 -0.116 RESID 644 (N): 0.513 0.689 -0.408 -0.416 1.231 1.067 RESID 645 (S): -1.979 -1.157 -2.407 -0.905 -1.166 -0.468 RESID 646 (R): -3.465 -1.007 -0.673 -0.991 0.209 -0.283 RESID 647 (D): -1.178 -0.174 0.411 -0.525 -0.102 -0.384 RESID 648 (E): 0.859 -0.190 -1.281 0.127 0.868 -0.506 RESID 649 (Y): 0.666 -0.159 -1.650 0.549 0.796 -0.897 RESID 650 (Y): -0.898 -0.021 0.829 -2.174 -0.223 0.062 RESID 651 (H): -0.950 -0.010 ----- -0.248 -1.775 0.693 RESID 652 (L): 1.534 0.238 1.649 -0.057 0.269 1.018 RESID 653 (L): 2.211 -0.046 -0.808 0.360 0.523 0.360 RESID 654 (A): -0.475 -0.024 0.790 0.087 0.296 -0.014 RESID 655 (E): -0.589 -0.002 -0.708 -0.558 -0.049 0.283 RESID 656 (K): 1.689 -0.069 -0.816 -0.405 -0.770 0.466 RESID 657 (I): -1.782 -0.333 -1.037 1.096 0.004 0.197 RESID 658 (Y): -1.070 0.229 0.421 -0.683 -0.016 -0.224 RESID 659 (K): -1.037 -0.072 0.775 0.812 0.927 0.402 RESID 660 (I): 0.682 -0.109 -0.440 0.782 0.503 0.593 RESID 661 (Q): -0.558 0.054 1.412 0.758 -0.299 0.618 RESID 662 (K): -1.081 0.133 -0.051 -1.207 -0.655 0.048 RESID 663 (E): 1.336 0.029 0.317 0.013 -0.428 0.038 RESID 664 (L): -0.038 -0.037 -0.463 0.200 0.360 -0.350 RESID 665 (E): -0.720 0.013 0.320 -0.489 -0.372 0.332 RESID 666 (E): 0.127 -0.125 0.494 0.228 -0.596 -0.072 RESID 667 (K): 0.464 0.162 0.936 -1.823 -0.029 -0.541 RESID 668 (R): 0.535 -0.362 1.137 2.295 0.609 0.562 RESID 669 (R): -0.918 0.067 -0.038 -1.175 0.110 -0.000 RESID 670 (S): 3.191 -0.058 0.108 -0.013 -1.269 -0.001 RESID 671 (R): 1.698 -0.213 0.066 0.842 -1.871 -0.215 DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 82 Average Difference: 0.210 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 87 Average Difference: 0.016 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 80 Average Difference: -0.103 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 85 Average Difference: 0.012 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 82 Average Difference: 0.049 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 82 Average Difference: -0.111 +/- 0.518 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 117.972 1.780 RESID 587 (V): HA 4.098 4.098 4.403 -0.305 RESID 587 (V): C 176.340 176.340 176.236 0.104 RESID 587 (V): CA 62.229 62.229 60.586 1.643 RESID 587 (V): CB 32.782 32.782 33.075 -0.293 RESID 587 (V): H 8.027 8.027 8.118 -0.091 RESID 588 (R): N 125.669 125.669 118.957 6.712 RESID 588 (R): HA 4.322 4.322 4.081 0.241 RESID 588 (R): C 176.109 176.109 176.055 0.054 RESID 588 (R): CA 56.167 56.167 56.904 -0.737 RESID 588 (R): CB 30.651 30.651 29.718 0.933 RESID 588 (R): H 8.528 8.528 8.287 0.241 RESID 589 (K): N 121.018 121.018 122.193 -1.175 RESID 589 (K): HA 4.186 4.186 3.979 0.207 RESID 589 (K): C 177.598 177.598 175.823 1.775 RESID 589 (K): CA 54.923 54.923 56.590 -1.667 RESID 589 (K): CB 32.589 32.589 32.465 0.124 RESID 589 (K): H 8.116 8.116 7.677 0.439 RESID 590 (G): N 112.531 112.531 112.461 0.070 RESID 590 (G): C 176.465 176.465 173.626 2.839 RESID 590 (G): CA 47.196 47.196 44.547 2.649 RESID 590 (G): H 8.669 8.669 7.864 0.805 RESID 591 (W): N 119.435 119.435 122.211 -2.776 RESID 591 (W): HA 4.505 4.505 4.667 -0.162 RESID 591 (W): C 178.177 178.177 176.963 1.214 RESID 591 (W): CA 58.128 58.128 57.567 0.561 RESID 591 (W): CB 27.754 27.754 29.214 -1.460 RESID 591 (W): H 8.026 8.026 7.390 0.636 RESID 592 (H): N 119.340 119.340 118.351 0.989 RESID 592 (H): HA 3.501 3.501 4.831 -1.330 RESID 592 (H): CA 56.278 56.278 57.129 -0.851 RESID 592 (H): CB 28.484 28.484 29.611 -1.127 RESID 592 (H): H 7.165 7.165 8.721 -1.556 RESID 593 (E): N 116.536 116.536 120.314 -3.778 RESID 593 (E): HA 3.980 3.980 4.008 -0.028 RESID 593 (E): C 176.675 176.675 177.437 -0.762 RESID 593 (E): CA 58.108 58.108 58.817 -0.709 RESID 593 (E): CB 29.180 29.180 28.454 0.726 RESID 593 (E): H 7.726 7.726 8.515 -0.789 RESID 594 (H): N 112.885 112.885 114.942 -2.057 RESID 594 (H): HA 4.950 4.950 4.475 0.475 RESID 594 (H): CA 54.264 54.264 56.988 -2.724 RESID 594 (H): CB 29.182 29.182 29.453 -0.271 RESID 594 (H): H 7.530 7.530 8.452 -0.922 RESID 595 (V): N 120.678 120.678 118.948 1.730 RESID 595 (V): HA 4.500 4.500 4.246 0.254 RESID 595 (V): C 174.593 174.593 174.782 -0.189 RESID 595 (V): CA 62.043 62.043 61.308 0.735 RESID 595 (V): CB 33.362 33.362 34.864 -1.502 RESID 595 (V): H 7.492 7.492 7.847 -0.355 RESID 596 (T): N 115.525 115.525 118.644 -3.119 RESID 596 (T): HA 4.494 4.494 4.474 0.020 RESID 596 (T): C 175.419 175.419 175.373 0.046 RESID 596 (T): CA 60.001 60.001 60.339 -0.338 RESID 596 (T): CB 71.072 71.072 71.010 0.062 RESID 596 (T): H 7.583 7.583 8.287 -0.704 RESID 597 (Q): N 120.346 120.346 126.696 -6.350 RESID 597 (Q): HA 3.818 3.818 3.980 -0.162 RESID 597 (Q): C 178.079 178.079 177.427 0.652 RESID 597 (Q): CA 58.754 58.754 59.845 -1.091 RESID 597 (Q): CB 28.012 28.012 28.566 -0.554 RESID 597 (Q): H 8.929 8.929 8.919 0.010 RESID 598 (D): N 117.842 117.842 119.734 -1.892 RESID 598 (D): HA 4.340 4.340 4.410 -0.070 RESID 598 (D): C 178.494 178.494 178.556 -0.062 RESID 598 (D): CA 56.893 56.893 57.326 -0.433 RESID 598 (D): CB 40.534 40.534 40.584 -0.050 RESID 598 (D): H 8.382 8.382 7.780 0.602 RESID 599 (L): N 123.174 123.174 120.249 2.925 RESID 599 (L): HA 4.243 4.243 3.951 0.292 RESID 599 (L): C 179.129 179.129 178.568 0.561 RESID 599 (L): CA 58.443 58.443 58.053 0.390 RESID 599 (L): CB 41.634 41.634 41.952 -0.318 RESID 599 (L): H 7.671 7.671 7.338 0.333 RESID 600 (R): N 118.132 118.132 118.243 -0.111 RESID 600 (R): HA 4.322 4.322 3.989 0.333 RESID 600 (R): C 179.103 179.103 179.031 0.072 RESID 600 (R): CA 60.396 60.396 59.691 0.705 RESID 600 (R): CB 30.520 30.520 30.241 0.280 RESID 600 (R): H 7.768 7.768 7.697 0.071 RESID 601 (S): N 112.865 112.865 115.146 -2.281 RESID 601 (S): HA 4.134 4.134 4.117 0.017 RESID 601 (S): C 177.665 177.665 176.293 1.372 RESID 601 (S): CA 61.534 61.534 62.153 -0.619 RESID 601 (S): CB 62.758 62.758 63.061 -0.303 RESID 601 (S): H 8.501 8.501 8.565 -0.064 RESID 602 (H): N 121.543 121.543 123.558 -2.015 RESID 602 (H): HA 4.493 4.493 4.401 0.092 RESID 602 (H): CA 58.909 58.909 60.521 -1.612 RESID 602 (H): CB 28.089 28.089 29.966 -1.877 RESID 602 (H): H 8.098 8.098 8.242 -0.144 RESID 603 (L): N 122.394 122.394 119.018 3.376 RESID 603 (L): HA 4.028 4.028 3.950 0.078 RESID 603 (L): C 179.275 179.275 178.844 0.431 RESID 603 (L): CA 58.097 58.097 58.018 0.079 RESID 603 (L): CB 40.222 40.222 41.613 -1.391 RESID 603 (L): H 8.293 8.293 7.778 0.515 RESID 604 (V): N 120.325 120.325 120.149 0.176 RESID 604 (V): HA 3.428 3.428 3.436 -0.008 RESID 604 (V): C 178.026 178.026 178.001 0.025 RESID 604 (V): CA 67.892 67.892 66.948 0.944 RESID 604 (V): CB 31.603 31.603 31.384 0.219 RESID 604 (V): H 8.409 8.409 7.581 0.828 RESID 605 (H): N 116.275 116.275 118.054 -1.779 RESID 605 (H): HA 4.252 4.252 4.220 0.032 RESID 605 (H): CA 59.091 59.091 60.058 -0.967 RESID 605 (H): CB 27.880 27.880 29.264 -1.383 RESID 605 (H): H 7.908 7.908 8.071 -0.163 RESID 606 (K): N 119.506 119.506 120.779 -1.273 RESID 606 (K): HA 4.273 4.273 4.023 0.250 RESID 606 (K): C 178.947 178.947 178.970 -0.023 RESID 606 (K): CA 58.804 58.804 59.462 -0.658 RESID 606 (K): H 8.092 8.092 7.795 0.297 RESID 607 (L): N 121.321 121.321 120.844 0.477 RESID 607 (L): HA 3.958 3.958 3.983 -0.025 RESID 607 (L): C 177.899 177.899 178.405 -0.506 RESID 607 (L): CA 58.826 58.826 57.852 0.974 RESID 607 (L): CB 42.523 42.523 42.105 0.418 RESID 607 (L): H 7.994 7.994 7.975 0.019 RESID 608 (V): N 118.191 118.191 118.941 -0.750 RESID 608 (V): HA 3.347 3.347 3.576 -0.229 RESID 608 (V): C 177.033 177.033 178.247 -1.214 RESID 608 (V): CA 67.943 67.943 66.543 1.400 RESID 608 (V): CB 31.652 31.652 30.830 0.822 RESID 608 (V): H 8.036 8.036 8.392 -0.356 RESID 609 (Q): N 116.772 116.772 119.421 -2.649 RESID 609 (Q): HA 3.888 3.888 4.128 -0.240 RESID 609 (Q): C 176.992 176.992 177.228 -0.236 RESID 609 (Q): CA 58.108 58.108 58.635 -0.526 RESID 609 (Q): CB 29.153 29.153 28.632 0.521 RESID 609 (Q): H 8.108 8.108 8.399 -0.291 RESID 610 (A): N 119.316 119.316 120.821 -1.505 RESID 610 (A): HA 4.033 4.033 4.188 -0.155 RESID 610 (A): C 178.498 178.498 179.077 -0.579 RESID 610 (A): CA 53.778 53.778 54.440 -0.662 RESID 610 (A): CB 19.392 19.392 18.710 0.682 RESID 610 (A): H 7.756 7.756 7.673 0.083 RESID 611 (I): N 115.839 115.839 115.810 0.029 RESID 611 (I): HA 3.675 3.675 4.039 -0.364 RESID 611 (I): C 174.299 174.299 176.647 -2.348 RESID 611 (I): CA 63.725 63.725 63.700 0.025 RESID 611 (I): CB 39.306 39.306 39.187 0.119 RESID 611 (I): H 7.498 7.498 7.443 0.055 RESID 612 (F): N 116.531 116.531 119.845 -3.314 RESID 612 (F): HA 5.096 5.096 5.008 0.088 RESID 612 (F): C 171.610 171.610 173.453 -1.843 RESID 612 (F): CA 51.716 51.716 54.694 -2.978 RESID 612 (F): CB 39.682 39.682 40.797 -1.115 RESID 612 (F): H 8.235 8.235 8.002 0.233 RESID 613 (P): HA 4.573 4.573 4.387 0.186 RESID 613 (P): C 178.269 178.269 176.336 1.933 RESID 613 (P): CA 64.778 64.778 63.825 0.953 RESID 613 (P): CB 32.444 32.444 31.983 0.461 RESID 614 (T): N 109.561 109.561 113.243 -3.682 RESID 614 (T): HA 4.470 4.470 4.373 0.097 RESID 614 (T): C 172.048 172.048 172.687 -0.639 RESID 614 (T): CA 58.106 58.106 58.857 -0.751 RESID 614 (T): CB 69.549 69.549 68.324 1.225 RESID 614 (T): H 8.025 8.025 7.366 0.659 RESID 615 (P): HA 3.990 3.990 4.450 -0.460 RESID 615 (P): C 176.462 176.462 175.924 0.538 RESID 615 (P): CA 62.692 62.692 62.225 0.467 RESID 615 (P): CB 31.302 31.302 30.764 0.538 RESID 616 (D): N 122.743 122.743 124.134 -1.391 RESID 616 (D): HA 4.753 4.753 4.710 0.043 RESID 616 (D): C 174.226 174.226 176.804 -2.578 RESID 616 (D): CA 51.858 51.858 51.650 0.208 RESID 616 (D): CB 39.930 39.930 43.229 -3.299 RESID 616 (D): H 8.145 8.145 7.774 0.371 RESID 617 (P): HA 4.110 4.110 4.255 -0.145 RESID 617 (P): C 178.885 178.885 177.395 1.490 RESID 617 (P): CA 66.015 66.015 65.009 1.006 RESID 617 (P): CB 31.934 31.934 32.017 -0.083 RESID 618 (A): N 118.548 118.548 120.338 -1.790 RESID 618 (A): HA 4.083 4.083 4.318 -0.235 RESID 618 (A): C 180.518 180.518 179.963 0.555 RESID 618 (A): CA 54.722 54.722 54.117 0.605 RESID 618 (A): CB 18.191 18.191 18.383 -0.192 RESID 618 (A): H 8.093 8.093 8.212 -0.119 RESID 619 (A): N 122.623 122.623 122.757 -0.134 RESID 619 (A): HA 4.325 4.325 4.118 0.207 RESID 619 (A): C 179.318 179.318 179.937 -0.619 RESID 619 (A): CA 54.685 54.685 54.756 -0.071 RESID 619 (A): CB 18.655 18.655 18.403 0.252 RESID 619 (A): H 8.039 8.039 8.539 -0.500 RESID 620 (L): N 114.041 114.041 117.677 -3.636 RESID 620 (L): HA 4.047 4.047 4.259 -0.212 RESID 620 (L): C 178.288 178.288 177.638 0.650 RESID 620 (L): CA 57.139 57.139 57.292 -0.153 RESID 620 (L): CB 42.147 42.147 41.651 0.496 RESID 620 (L): H 7.606 7.606 8.225 -0.619 RESID 621 (K): N 115.255 115.255 115.267 -0.012 RESID 621 (K): HA 4.337 4.337 4.294 0.043 RESID 621 (K): C 175.867 175.867 176.104 -0.237 RESID 621 (K): CA 55.453 55.453 55.776 -0.323 RESID 621 (K): CB 32.881 32.881 32.727 0.154 RESID 621 (K): H 7.272 7.272 7.515 -0.243 RESID 622 (D): N 123.382 123.382 119.982 3.400 RESID 622 (D): HA 4.493 4.493 4.738 -0.245 RESID 622 (D): C 178.117 178.117 176.671 1.446 RESID 622 (D): CA 53.884 53.884 52.398 1.486 RESID 622 (D): CB 43.987 43.987 42.614 1.373 RESID 622 (D): H 7.454 7.454 7.682 -0.228 RESID 623 (R): N 130.356 130.356 125.173 5.183 RESID 623 (R): HA 4.087 4.087 4.024 0.063 RESID 623 (R): C 178.321 178.321 178.126 0.195 RESID 623 (R): CA 58.789 58.789 58.345 0.444 RESID 623 (R): CB 29.511 29.511 29.895 -0.384 RESID 623 (R): H 9.107 9.107 8.807 0.300 RESID 624 (R): N 119.125 119.125 120.279 -1.154 RESID 624 (R): HA 3.834 3.834 4.037 -0.203 RESID 624 (R): C 178.521 178.521 178.563 -0.042 RESID 624 (R): CA 58.679 58.679 58.986 -0.307 RESID 624 (R): CB 28.099 28.099 29.950 -1.851 RESID 624 (R): H 9.582 9.582 7.904 1.678 RESID 625 (M): N 120.202 120.202 118.617 1.585 RESID 625 (M): HA 4.527 4.527 4.129 0.398 RESID 625 (M): C 178.749 178.749 177.784 0.965 RESID 625 (M): CA 56.796 56.796 58.837 -2.041 RESID 625 (M): CB 30.890 30.890 32.451 -1.561 RESID 625 (M): H 7.953 7.953 8.652 -0.699 RESID 626 (E): N 117.897 117.897 120.078 -2.181 RESID 626 (E): HA 4.060 4.060 3.909 0.151 RESID 626 (E): C 179.640 179.640 178.827 0.813 RESID 626 (E): CA 58.980 58.980 59.803 -0.823 RESID 626 (E): CB 28.532 28.532 29.130 -0.598 RESID 626 (E): H 7.431 7.431 7.849 -0.418 RESID 627 (N): N 117.950 117.950 117.579 0.371 RESID 627 (N): HA 4.489 4.489 4.455 0.034 RESID 627 (N): C 177.540 177.540 177.780 -0.240 RESID 627 (N): CA 55.798 55.798 56.201 -0.403 RESID 627 (N): CB 37.504 37.504 38.550 -1.046 RESID 627 (N): H 7.442 7.442 7.904 -0.462 RESID 628 (L): N 124.396 124.396 119.344 5.052 RESID 628 (L): HA 4.189 4.189 4.259 -0.070 RESID 628 (L): C 177.838 177.838 178.332 -0.494 RESID 628 (L): CA 59.342 59.342 58.038 1.304 RESID 628 (L): CB 41.701 41.701 41.469 0.232 RESID 628 (L): H 7.873 7.873 7.308 0.565 RESID 629 (V): N 120.503 120.503 120.252 0.251 RESID 629 (V): HA 3.483 3.483 3.618 -0.135 RESID 629 (V): C 177.552 177.552 178.310 -0.758 RESID 629 (V): CA 67.225 67.225 65.888 1.337 RESID 629 (V): CB 31.687 31.687 30.517 1.170 RESID 629 (V): H 8.246 8.246 8.103 0.143 RESID 630 (A): N 120.687 120.687 123.297 -2.610 RESID 630 (A): HA 4.032 4.032 4.016 0.016 RESID 630 (A): C 180.849 180.849 179.414 1.435 RESID 630 (A): CA 55.414 55.414 55.268 0.146 RESID 630 (A): CB 18.092 18.092 18.065 0.027 RESID 630 (A): H 8.159 8.159 8.329 -0.170 RESID 631 (Y): N 121.083 121.083 120.252 0.831 RESID 631 (Y): HA 4.239 4.239 4.074 0.165 RESID 631 (Y): C 177.591 177.591 177.241 0.350 RESID 631 (Y): CA 61.311 61.311 60.842 0.470 RESID 631 (Y): CB 38.219 38.219 38.277 -0.058 RESID 631 (Y): H 8.102 8.102 8.046 0.056 RESID 632 (A): N 122.444 122.444 121.493 0.951 RESID 632 (A): HA 3.682 3.682 3.838 -0.156 RESID 632 (A): C 179.014 179.014 179.646 -0.632 RESID 632 (A): CA 55.342 55.342 55.283 0.059 RESID 632 (A): CB 19.824 19.824 18.031 1.793 RESID 632 (A): H 8.292 8.292 8.003 0.289 RESID 633 (K): N 115.912 115.912 118.539 -2.627 RESID 633 (K): HA 4.010 4.010 4.185 -0.175 RESID 633 (K): C 180.004 180.004 179.118 0.886 RESID 633 (K): CA 59.704 59.704 57.988 1.716 RESID 633 (K): CB 32.667 32.667 31.734 0.933 RESID 633 (K): H 8.548 8.548 8.106 0.442 RESID 634 (K): N 123.870 123.870 120.156 3.714 RESID 634 (K): HA 4.012 4.012 3.995 0.017 RESID 634 (K): C 178.603 178.603 178.809 -0.206 RESID 634 (K): CA 59.102 59.102 58.792 0.310 RESID 634 (K): CB 31.789 31.789 31.725 0.064 RESID 634 (K): H 7.943 7.943 7.902 0.041 RESID 635 (V): N 119.215 119.215 118.777 0.438 RESID 635 (V): HA 3.676 3.676 3.515 0.161 RESID 635 (V): C 178.574 178.574 177.415 1.159 RESID 635 (V): CA 66.100 66.100 66.637 -0.537 RESID 635 (V): CB 31.611 31.611 30.938 0.673 RESID 635 (V): H 8.165 8.165 7.950 0.215 RESID 636 (E): N 120.094 120.094 120.218 -0.124 RESID 636 (E): HA 3.862 3.862 4.055 -0.193 RESID 636 (E): C 178.666 178.666 179.347 -0.681 RESID 636 (E): CA 61.689 61.689 59.459 2.230 RESID 636 (E): CB 28.719 28.719 28.868 -0.149 RESID 636 (E): H 8.331 8.331 8.326 0.005 RESID 637 (G): N 106.839 106.839 108.300 -1.461 RESID 637 (G): C 176.614 176.614 175.718 0.896 RESID 637 (G): CA 47.337 47.337 46.745 0.592 RESID 637 (G): H 8.145 8.145 8.091 0.054 RESID 638 (D): N 122.731 122.731 122.426 0.305 RESID 638 (D): HA 4.543 4.543 4.576 -0.033 RESID 638 (D): C 180.109 180.109 179.259 0.850 RESID 638 (D): CA 56.894 56.894 56.554 0.340 RESID 638 (D): CB 40.088 40.088 41.218 -1.131 RESID 638 (D): H 8.338 8.338 7.973 0.365 RESID 639 (M): N 121.055 121.055 119.003 2.052 RESID 639 (M): HA 4.389 4.389 4.161 0.228 RESID 639 (M): C 177.737 177.737 178.251 -0.514 RESID 639 (M): CA 58.675 58.675 57.640 1.035 RESID 639 (M): CB 32.530 32.530 31.391 1.139 RESID 639 (M): H 8.193 8.193 8.482 -0.289 RESID 640 (Y): N 121.235 121.235 120.132 1.103 RESID 640 (Y): HA 4.298 4.298 3.753 0.545 RESID 640 (Y): C 178.311 178.311 176.328 1.983 RESID 640 (Y): CA 61.907 61.907 61.328 0.579 RESID 640 (Y): CB 38.950 38.950 38.021 0.929 RESID 640 (Y): H 9.328 9.328 7.716 1.612 RESID 641 (E): N 115.098 115.098 116.466 -1.368 RESID 641 (E): HA 4.366 4.366 3.910 0.456 RESID 641 (E): C 178.006 178.006 179.181 -1.175 RESID 641 (E): CA 57.446 57.446 58.761 -1.315 RESID 641 (E): CB 29.702 29.702 29.289 0.413 RESID 641 (E): H 8.079 8.079 7.539 0.540 RESID 642 (S): N 112.869 112.869 114.817 -1.948 RESID 642 (S): HA 4.394 4.394 4.230 0.164 RESID 642 (S): C 175.251 175.251 176.265 -1.014 RESID 642 (S): CA 60.175 60.175 60.085 0.090 RESID 642 (S): CB 64.388 64.388 62.543 1.845 RESID 642 (S): H 7.968 7.968 7.725 0.243 RESID 643 (A): N 123.763 123.763 123.550 0.213 RESID 643 (A): HA 4.227 4.227 4.207 0.020 RESID 643 (A): C 177.897 177.897 177.183 0.714 RESID 643 (A): CA 52.599 52.599 52.994 -0.395 RESID 643 (A): CB 19.692 19.692 17.095 2.597 RESID 643 (A): H 8.096 8.096 8.129 -0.033 RESID 644 (N): N 117.176 117.176 116.456 0.720 RESID 644 (N): HA 5.110 5.110 4.485 0.625 RESID 644 (N): C 173.978 173.978 174.905 -0.927 RESID 644 (N): CA 53.354 53.354 53.853 -0.499 RESID 644 (N): CB 40.219 40.219 38.891 1.328 RESID 644 (N): H 9.102 9.102 7.971 1.131 RESID 645 (S): N 111.225 111.225 115.110 -3.885 RESID 645 (S): HA 3.632 3.632 4.723 -1.091 RESID 645 (S): C 171.965 171.965 174.464 -2.499 RESID 645 (S): CA 56.522 56.522 57.289 -0.767 RESID 645 (S): CB 64.968 64.968 65.978 -1.010 RESID 645 (S): H 6.865 6.865 7.411 -0.546 RESID 646 (R): N 121.944 121.944 126.124 -4.180 RESID 646 (R): HA 3.186 3.186 4.218 -1.032 RESID 646 (R): C 177.709 177.709 178.202 -0.493 RESID 646 (R): CA 59.031 59.031 59.850 -0.819 RESID 646 (R): CB 30.253 30.253 29.912 0.341 RESID 646 (R): H 8.685 8.685 8.980 -0.295 RESID 647 (D): N 116.817 116.817 117.812 -0.995 RESID 647 (D): HA 4.295 4.295 4.396 -0.101 RESID 647 (D): C 178.860 178.860 178.339 0.521 RESID 647 (D): CA 57.125 57.125 57.590 -0.465 RESID 647 (D): CB 40.289 40.289 40.392 -0.103 RESID 647 (D): H 8.119 8.119 8.515 -0.396 RESID 648 (E): N 121.231 121.231 120.255 0.976 RESID 648 (E): HA 3.990 3.990 4.112 -0.122 RESID 648 (E): C 177.064 177.064 178.302 -1.238 RESID 648 (E): CA 59.262 59.262 59.388 -0.126 RESID 648 (E): CB 30.138 30.138 29.277 0.861 RESID 648 (E): H 7.799 7.799 8.177 -0.378 RESID 649 (Y): N 122.045 122.045 121.087 0.958 RESID 649 (Y): HA 3.999 3.999 4.202 -0.203 RESID 649 (Y): C 176.140 176.140 177.911 -1.771 RESID 649 (Y): CA 60.669 60.669 59.953 0.716 RESID 649 (Y): CB 38.957 38.957 38.211 0.747 RESID 649 (Y): H 7.338 7.338 8.122 -0.784 RESID 650 (Y): N 115.581 115.581 115.849 -0.268 RESID 650 (Y): HA 3.999 3.999 4.075 -0.076 RESID 650 (Y): C 179.058 179.058 178.276 0.782 RESID 650 (Y): CA 60.493 60.493 62.555 -2.062 RESID 650 (Y): CB 37.642 37.642 37.873 -0.231 RESID 650 (Y): H 8.072 8.072 8.163 -0.091 RESID 651 (H): N 118.435 118.435 119.713 -1.278 RESID 651 (H): HA 4.313 4.313 4.348 -0.035 RESID 651 (H): CA 59.303 59.303 59.988 -0.685 RESID 651 (H): CB 28.256 28.256 30.228 -1.972 RESID 651 (H): H 8.311 8.311 7.700 0.611 RESID 652 (L): N 121.135 121.135 119.758 1.377 RESID 652 (L): HA 3.993 3.993 4.004 -0.011 RESID 652 (L): C 180.822 180.822 179.159 1.663 RESID 652 (L): CA 57.893 57.893 58.198 -0.305 RESID 652 (L): CB 42.037 42.037 41.996 0.041 RESID 652 (L): H 9.141 9.141 8.182 0.959 RESID 653 (L): N 120.947 120.947 118.800 2.147 RESID 653 (L): HA 3.833 3.833 3.887 -0.054 RESID 653 (L): C 178.085 178.085 178.821 -0.736 RESID 653 (L): CA 58.338 58.338 58.002 0.336 RESID 653 (L): CB 41.886 41.886 41.306 0.580 RESID 653 (L): H 7.769 7.769 7.522 0.247 RESID 654 (A): N 120.863 120.863 121.297 -0.434 RESID 654 (A): HA 3.884 3.884 3.871 0.013 RESID 654 (A): C 180.274 180.274 179.422 0.852 RESID 654 (A): CA 55.356 55.356 55.268 0.088 RESID 654 (A): CB 18.190 18.190 17.782 0.408 RESID 654 (A): H 8.111 8.111 7.939 0.172 RESID 655 (E): N 118.047 118.047 118.711 -0.664 RESID 655 (E): HA 4.018 4.018 3.957 0.061 RESID 655 (E): C 178.311 178.311 178.990 -0.679 RESID 655 (E): CA 59.079 59.079 59.653 -0.574 RESID 655 (E): CB 29.414 29.414 29.492 -0.078 RESID 655 (E): H 8.363 8.363 7.854 0.509 RESID 656 (K): N 120.122 120.122 118.749 1.373 RESID 656 (K): HA 4.050 4.050 4.127 -0.077 RESID 656 (K): C 178.388 178.388 179.455 -1.067 RESID 656 (K): CA 58.129 58.129 58.535 -0.406 RESID 656 (K): CB 31.410 31.410 32.077 -0.667 RESID 656 (K): H 7.852 7.852 7.496 0.356 RESID 657 (I): N 118.294 118.294 120.139 -1.845 RESID 657 (I): HA 3.391 3.391 3.707 -0.316 RESID 657 (I): C 177.061 177.061 178.053 -0.992 RESID 657 (I): CA 66.526 66.526 65.503 1.023 RESID 657 (I): CB 37.900 37.900 37.945 -0.045 RESID 657 (I): H 8.199 8.199 8.284 -0.085 RESID 658 (Y): N 119.430 119.430 120.596 -1.166 RESID 658 (Y): HA 4.303 4.303 4.054 0.249 RESID 658 (Y): C 177.869 177.869 177.443 0.426 RESID 658 (Y): CA 60.869 60.869 61.731 -0.862 RESID 658 (Y): CB 38.205 38.205 38.246 -0.041 RESID 658 (Y): H 8.066 8.066 8.268 -0.202 RESID 659 (K): N 118.321 118.321 119.038 -0.717 RESID 659 (K): HA 3.814 3.814 3.930 -0.116 RESID 659 (K): C 180.019 180.019 179.148 0.871 RESID 659 (K): CA 59.860 59.860 58.831 1.029 RESID 659 (K): CB 32.691 32.691 31.717 0.974 RESID 659 (K): H 8.309 8.309 8.123 0.186 RESID 660 (I): N 121.103 121.103 120.379 0.724 RESID 660 (I): HA 3.586 3.586 3.659 -0.073 RESID 660 (I): C 177.404 177.404 177.892 -0.488 RESID 660 (I): CA 66.076 66.076 64.927 1.149 RESID 660 (I): CB 38.384 38.384 37.901 0.483 RESID 660 (I): H 8.546 8.546 7.900 0.646 RESID 661 (Q): N 118.093 118.093 118.806 -0.713 RESID 661 (Q): HA 3.931 3.931 3.822 0.109 RESID 661 (Q): C 179.682 179.682 177.987 1.695 RESID 661 (Q): CA 59.868 59.868 59.050 0.818 RESID 661 (Q): CB 28.061 28.061 28.275 -0.214 RESID 661 (Q): H 8.554 8.554 7.864 0.690 RESID 662 (K): N 119.532 119.532 120.863 -1.331 RESID 662 (K): HA 3.961 3.961 3.947 0.014 RESID 662 (K): C 178.745 178.745 178.746 -0.001 RESID 662 (K): CA 58.521 58.521 59.566 -1.045 RESID 662 (K): CB 31.622 31.622 32.181 -0.558 RESID 662 (K): H 8.110 8.110 8.185 -0.075 RESID 663 (E): N 121.313 121.313 119.297 2.016 RESID 663 (E): HA 4.021 4.021 4.034 -0.013 RESID 663 (E): C 179.429 179.429 179.205 0.224 RESID 663 (E): CA 59.493 59.493 59.056 0.437 RESID 663 (E): CB 29.164 29.164 29.196 -0.032 RESID 663 (E): H 8.011 8.011 7.714 0.297 RESID 664 (L): N 119.460 119.460 119.680 -0.220 RESID 664 (L): HA 3.918 3.918 3.958 -0.040 RESID 664 (L): C 178.785 178.785 179.315 -0.530 RESID 664 (L): CA 58.174 58.174 57.803 0.370 RESID 664 (L): CB 41.905 41.905 41.625 0.280 RESID 664 (L): H 8.342 8.342 8.309 0.033 RESID 665 (E): N 118.822 118.822 118.373 0.449 RESID 665 (E): HA 3.973 3.973 3.969 0.004 RESID 665 (E): C 179.161 179.161 178.804 0.357 RESID 665 (E): CA 58.815 58.815 59.178 -0.363 RESID 665 (E): CB 29.133 29.133 29.429 -0.296 RESID 665 (E): H 8.018 8.018 8.242 -0.224 RESID 666 (E): N 118.722 118.722 119.931 -1.209 RESID 666 (E): HA 3.972 3.972 4.066 -0.094 RESID 666 (E): C 179.536 179.536 178.908 0.628 RESID 666 (E): CA 58.910 58.910 59.121 -0.211 RESID 666 (E): CB 28.881 28.881 29.845 -0.964 RESID 666 (E): H 8.014 8.014 8.214 -0.200 RESID 667 (K): N 119.177 119.177 118.412 0.765 RESID 667 (K): HA 4.141 4.141 3.990 0.151 RESID 667 (K): C 179.425 179.425 178.662 0.763 RESID 667 (K): CA 57.383 57.383 59.096 -1.713 RESID 667 (K): CB 32.005 32.005 31.797 0.209 RESID 667 (K): H 8.056 8.056 8.388 -0.332 RESID 668 (R): N 119.491 119.491 118.824 0.667 RESID 668 (R): HA 3.959 3.959 4.154 -0.195 RESID 668 (R): C 178.260 178.260 177.010 1.250 RESID 668 (R): CA 58.964 58.964 56.902 2.062 RESID 668 (R): CB 30.211 30.211 29.672 0.539 RESID 668 (R): H 8.218 8.218 7.824 0.394 RESID 669 (R): N 117.972 117.972 118.398 -0.426 RESID 669 (R): HA 4.170 4.170 4.066 0.104 RESID 669 (R): C 177.325 177.325 177.420 -0.095 RESID 669 (R): CA 57.551 57.551 58.523 -0.972 RESID 669 (R): CB 30.109 30.109 30.174 -0.065 RESID 669 (R): H 7.793 7.793 7.735 0.058 RESID 670 (S): N 114.336 114.336 110.393 3.943 RESID 670 (S): HA 4.410 4.410 4.479 -0.069 RESID 670 (S): C 174.266 174.266 174.150 0.116 RESID 670 (S): CA 58.946 58.946 58.892 0.054 RESID 670 (S): CB 63.814 63.814 64.945 -1.131 RESID 670 (S): H 7.794 7.794 7.652 0.142 RESID 671 (R): N 122.062 122.062 121.335 0.727 RESID 671 (R): HA 4.347 4.347 4.513 -0.166 RESID 671 (R): C 175.272 175.272 175.885 -0.613 RESID 671 (R): CA 56.121 56.121 56.161 -0.040 RESID 671 (R): CB 30.507 30.507 31.288 -0.781 RESID 671 (R): H 7.740 7.740 7.993 -0.253 N HA C CA CB H RESID 588 (R): 6.712 0.241 0.054 -0.737 0.933 0.241 RESID 589 (K): -1.175 0.207 1.775 -1.667 0.124 0.439 RESID 590 (G): 0.070 ----- 2.839 2.649 ----- 0.805 RESID 591 (W): -2.776 -0.162 1.214 0.561 -1.460 0.636 RESID 592 (H): 0.989 -1.330 ----- -0.851 -1.127 -1.556 RESID 593 (E): -3.778 -0.028 -0.762 -0.709 0.726 -0.789 RESID 594 (H): -2.057 0.475 ----- -2.724 -0.271 -0.922 RESID 595 (V): 1.730 0.254 -0.189 0.735 -1.502 -0.355 RESID 596 (T): -3.119 0.020 0.046 -0.338 0.062 -0.704 RESID 597 (Q): -6.350 -0.162 0.652 -1.091 -0.554 0.010 RESID 598 (D): -1.892 -0.070 -0.062 -0.433 -0.050 0.602 RESID 599 (L): 2.925 0.292 0.561 0.390 -0.318 0.333 RESID 600 (R): -0.111 0.333 0.072 0.705 0.280 0.071 RESID 601 (S): -2.281 0.017 1.372 -0.619 -0.303 -0.064 RESID 602 (H): -2.015 0.092 ----- -1.612 -1.877 -0.144 RESID 603 (L): 3.376 0.078 0.431 0.079 -1.391 0.515 RESID 604 (V): 0.176 -0.008 0.025 0.944 0.219 0.828 RESID 605 (H): -1.779 0.032 ----- -0.967 -1.383 -0.163 RESID 606 (K): -1.273 0.250 -0.023 -0.658 ----- 0.297 RESID 607 (L): 0.477 -0.025 -0.506 0.974 0.418 0.019 RESID 608 (V): -0.750 -0.229 -1.214 1.400 0.822 -0.356 RESID 609 (Q): -2.649 -0.240 -0.236 -0.526 0.521 -0.291 RESID 610 (A): -1.505 -0.155 -0.579 -0.662 0.682 0.083 RESID 611 (I): 0.029 -0.364 -2.348 0.025 0.119 0.055 RESID 612 (F): -3.314 0.088 -1.843 -2.978 -1.115 0.233 RESID 613 (P): ----- 0.186 1.933 0.953 0.461 ----- RESID 614 (T): -3.682 0.097 -0.639 -0.751 1.225 0.659 RESID 615 (P): ----- -0.460 0.538 0.467 0.538 ----- RESID 616 (D): -1.391 0.043 -2.578 0.208 -3.299 0.371 RESID 617 (P): ----- -0.145 1.490 1.006 -0.083 ----- RESID 618 (A): -1.790 -0.235 0.555 0.605 -0.192 -0.119 RESID 619 (A): -0.134 0.207 -0.619 -0.071 0.252 -0.500 RESID 620 (L): -3.636 -0.212 0.650 -0.153 0.496 -0.619 RESID 621 (K): -0.012 0.043 -0.237 -0.323 0.154 -0.243 RESID 622 (D): 3.400 -0.245 1.446 1.486 1.373 -0.228 RESID 623 (R): 5.183 0.063 0.195 0.444 -0.384 0.300 RESID 624 (R): -1.154 -0.203 -0.042 -0.307 -1.851 1.678 RESID 625 (M): 1.585 0.398 0.965 -2.041 -1.561 -0.699 RESID 626 (E): -2.181 0.151 0.813 -0.823 -0.598 -0.418 RESID 627 (N): 0.371 0.034 -0.240 -0.403 -1.046 -0.462 RESID 628 (L): 5.052 -0.070 -0.494 1.304 0.232 0.565 RESID 629 (V): 0.251 -0.135 -0.758 1.337 1.170 0.143 RESID 630 (A): -2.610 0.016 1.435 0.146 0.027 -0.170 RESID 631 (Y): 0.831 0.165 0.350 0.470 -0.058 0.056 RESID 632 (A): 0.951 -0.156 -0.632 0.059 1.793 0.289 RESID 633 (K): -2.627 -0.175 0.886 1.716 0.933 0.442 RESID 634 (K): 3.714 0.017 -0.206 0.310 0.064 0.041 RESID 635 (V): 0.438 0.161 1.159 -0.537 0.673 0.215 RESID 636 (E): -0.124 -0.193 -0.681 2.230 -0.149 0.005 RESID 637 (G): -1.461 ----- 0.896 0.592 ----- 0.054 RESID 638 (D): 0.305 -0.033 0.850 0.340 -1.131 0.365 RESID 639 (M): 2.052 0.228 -0.514 1.035 1.139 -0.289 RESID 640 (Y): 1.103 0.545 1.983 0.579 0.929 1.612 RESID 641 (E): -1.368 0.456 -1.175 -1.315 0.413 0.540 RESID 642 (S): -1.948 0.164 -1.014 0.090 1.845 0.243 RESID 643 (A): 0.213 0.020 0.714 -0.395 2.597 -0.033 RESID 644 (N): 0.720 0.625 -0.927 -0.499 1.328 1.131 RESID 645 (S): -3.885 -1.091 -2.499 -0.767 -1.010 -0.546 RESID 646 (R): -4.180 -1.032 -0.493 -0.819 0.341 -0.295 RESID 647 (D): -0.995 -0.101 0.521 -0.465 -0.103 -0.396 RESID 648 (E): 0.976 -0.122 -1.238 -0.126 0.861 -0.378 RESID 649 (Y): 0.958 -0.203 -1.771 0.716 0.747 -0.784 RESID 650 (Y): -0.268 -0.076 0.782 -2.062 -0.231 -0.091 RESID 651 (H): -1.278 -0.035 ----- -0.685 -1.972 0.611 RESID 652 (L): 1.377 -0.011 1.663 -0.305 0.041 0.959 RESID 653 (L): 2.147 -0.054 -0.736 0.336 0.580 0.247 RESID 654 (A): -0.434 0.013 0.852 0.088 0.408 0.172 RESID 655 (E): -0.664 0.061 -0.679 -0.574 -0.078 0.509 RESID 656 (K): 1.373 -0.077 -1.067 -0.406 -0.667 0.356 RESID 657 (I): -1.845 -0.316 -0.992 1.023 -0.045 -0.085 RESID 658 (Y): -1.166 0.249 0.426 -0.862 -0.041 -0.202 RESID 659 (K): -0.717 -0.116 0.871 1.029 0.974 0.186 RESID 660 (I): 0.724 -0.073 -0.488 1.149 0.483 0.646 RESID 661 (Q): -0.713 0.109 1.695 0.818 -0.214 0.690 RESID 662 (K): -1.331 0.014 -0.001 -1.045 -0.558 -0.075 RESID 663 (E): 2.016 -0.013 0.224 0.437 -0.032 0.297 RESID 664 (L): -0.220 -0.040 -0.530 0.370 0.280 0.033 RESID 665 (E): 0.449 0.004 0.357 -0.363 -0.296 -0.224 RESID 666 (E): -1.209 -0.094 0.628 -0.211 -0.964 -0.200 RESID 667 (K): 0.765 0.151 0.763 -1.713 0.209 -0.332 RESID 668 (R): 0.667 -0.195 1.250 2.062 0.539 0.394 RESID 669 (R): -0.426 0.104 -0.095 -0.972 -0.065 0.058 RESID 670 (S): 3.943 -0.069 0.116 0.054 -1.131 0.142 RESID 671 (R): 0.727 -0.166 -0.613 -0.040 -0.781 -0.253 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 82 Average Difference: 0.240 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 87 Average Difference: 0.026 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 80 Average Difference: -0.080 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 85 Average Difference: 0.024 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 82 Average Difference: 0.027 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 82 Average Difference: -0.074 +/- 0.522 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.764 -0.012 RESID 587 (V): HA 4.098 4.098 4.578 -0.480 RESID 587 (V): C 176.340 176.340 175.401 0.939 RESID 587 (V): CA 62.229 62.229 59.766 2.463 RESID 587 (V): CB 32.782 32.782 34.924 -2.142 RESID 587 (V): H 8.027 8.027 7.720 0.307 RESID 588 (R): N 125.669 125.669 118.972 6.697 RESID 588 (R): HA 4.322 4.322 4.438 -0.116 RESID 588 (R): C 176.109 176.109 175.635 0.474 RESID 588 (R): CA 56.167 56.167 56.902 -0.735 RESID 588 (R): CB 30.651 30.651 30.092 0.559 RESID 588 (R): H 8.528 8.528 8.393 0.135 RESID 589 (K): N 121.018 121.018 120.027 0.991 RESID 589 (K): HA 4.186 4.186 3.913 0.273 RESID 589 (K): C 177.598 177.598 175.080 2.518 RESID 589 (K): CA 54.923 54.923 55.553 -0.630 RESID 589 (K): CB 32.589 32.589 33.189 -0.600 RESID 589 (K): H 8.116 8.116 7.494 0.622 RESID 590 (G): N 112.531 112.531 114.245 -1.714 RESID 590 (G): C 176.465 176.465 174.470 1.995 RESID 590 (G): CA 47.196 47.196 44.291 2.905 RESID 590 (G): H 8.669 8.669 7.518 1.151 RESID 591 (W): N 119.435 119.435 119.117 0.318 RESID 591 (W): HA 4.505 4.505 4.637 -0.132 RESID 591 (W): C 178.177 178.177 176.357 1.820 RESID 591 (W): CA 58.128 58.128 57.597 0.531 RESID 591 (W): CB 27.754 27.754 28.670 -0.916 RESID 591 (W): H 8.026 8.026 7.023 1.003 RESID 592 (H): N 119.340 119.340 118.728 0.612 RESID 592 (H): HA 3.501 3.501 4.411 -0.910 RESID 592 (H): CA 56.278 56.278 57.288 -1.010 RESID 592 (H): CB 28.484 28.484 30.005 -1.521 RESID 592 (H): H 7.165 7.165 8.726 -1.561 RESID 593 (E): N 116.536 116.536 120.304 -3.768 RESID 593 (E): HA 3.980 3.980 4.063 -0.083 RESID 593 (E): C 176.675 176.675 177.240 -0.565 RESID 593 (E): CA 58.108 58.108 58.724 -0.615 RESID 593 (E): CB 29.180 29.180 28.595 0.585 RESID 593 (E): H 7.726 7.726 8.598 -0.872 RESID 594 (H): N 112.885 112.885 114.329 -1.444 RESID 594 (H): HA 4.950 4.950 4.663 0.287 RESID 594 (H): CA 54.264 54.264 55.704 -1.440 RESID 594 (H): CB 29.182 29.182 28.837 0.345 RESID 594 (H): H 7.530 7.530 8.369 -0.839 RESID 595 (V): N 120.678 120.678 118.926 1.752 RESID 595 (V): HA 4.500 4.500 4.425 0.075 RESID 595 (V): C 174.593 174.593 175.235 -0.642 RESID 595 (V): CA 62.043 62.043 60.939 1.104 RESID 595 (V): CB 33.362 33.362 35.087 -1.725 RESID 595 (V): H 7.492 7.492 7.251 0.241 RESID 596 (T): N 115.525 115.525 118.955 -3.430 RESID 596 (T): HA 4.494 4.494 4.455 0.039 RESID 596 (T): C 175.419 175.419 175.670 -0.251 RESID 596 (T): CA 60.001 60.001 60.709 -0.708 RESID 596 (T): CB 71.072 71.072 70.956 0.116 RESID 596 (T): H 7.583 7.583 8.289 -0.706 RESID 597 (Q): N 120.346 120.346 125.888 -5.542 RESID 597 (Q): HA 3.818 3.818 3.957 -0.139 RESID 597 (Q): C 178.079 178.079 177.344 0.735 RESID 597 (Q): CA 58.754 58.754 59.345 -0.591 RESID 597 (Q): CB 28.012 28.012 28.348 -0.336 RESID 597 (Q): H 8.929 8.929 8.843 0.086 RESID 598 (D): N 117.842 117.842 119.911 -2.069 RESID 598 (D): HA 4.340 4.340 4.328 0.012 RESID 598 (D): C 178.494 178.494 178.448 0.046 RESID 598 (D): CA 56.893 56.893 57.578 -0.685 RESID 598 (D): CB 40.534 40.534 40.611 -0.077 RESID 598 (D): H 8.382 8.382 7.758 0.624 RESID 599 (L): N 123.174 123.174 120.882 2.292 RESID 599 (L): HA 4.243 4.243 4.059 0.184 RESID 599 (L): C 179.129 179.129 178.743 0.386 RESID 599 (L): CA 58.443 58.443 57.573 0.870 RESID 599 (L): CB 41.634 41.634 41.913 -0.279 RESID 599 (L): H 7.671 7.671 7.357 0.314 RESID 600 (R): N 118.132 118.132 118.927 -0.795 RESID 600 (R): HA 4.322 4.322 4.072 0.250 RESID 600 (R): C 179.103 179.103 179.156 -0.053 RESID 600 (R): CA 60.396 60.396 59.757 0.639 RESID 600 (R): CB 30.520 30.520 30.197 0.323 RESID 600 (R): H 7.768 7.768 7.796 -0.028 RESID 601 (S): N 112.865 112.865 115.147 -2.282 RESID 601 (S): HA 4.134 4.134 4.148 -0.014 RESID 601 (S): C 177.665 177.665 176.082 1.583 RESID 601 (S): CA 61.534 61.534 62.072 -0.538 RESID 601 (S): CB 62.758 62.758 63.052 -0.294 RESID 601 (S): H 8.501 8.501 8.444 0.057 RESID 602 (H): N 121.543 121.543 123.546 -2.003 RESID 602 (H): HA 4.493 4.493 4.138 0.355 RESID 602 (H): CA 58.909 58.909 60.019 -1.110 RESID 602 (H): CB 28.089 28.089 30.035 -1.946 RESID 602 (H): H 8.098 8.098 8.162 -0.064 RESID 603 (L): N 122.394 122.394 119.042 3.352 RESID 603 (L): HA 4.028 4.028 4.030 -0.002 RESID 603 (L): C 179.275 179.275 179.025 0.250 RESID 603 (L): CA 58.097 58.097 58.068 0.029 RESID 603 (L): CB 40.222 40.222 41.819 -1.597 RESID 603 (L): H 8.293 8.293 8.255 0.038 RESID 604 (V): N 120.325 120.325 120.415 -0.090 RESID 604 (V): HA 3.428 3.428 3.541 -0.113 RESID 604 (V): C 178.026 178.026 178.170 -0.144 RESID 604 (V): CA 67.892 67.892 67.266 0.626 RESID 604 (V): CB 31.603 31.603 31.729 -0.126 RESID 604 (V): H 8.409 8.409 7.938 0.471 RESID 605 (H): N 116.275 116.275 118.261 -1.986 RESID 605 (H): HA 4.252 4.252 4.216 0.036 RESID 605 (H): CA 59.091 59.091 59.622 -0.531 RESID 605 (H): CB 27.880 27.880 29.670 -1.790 RESID 605 (H): H 7.908 7.908 8.727 -0.819 RESID 606 (K): N 119.506 119.506 120.881 -1.375 RESID 606 (K): HA 4.273 4.273 4.078 0.195 RESID 606 (K): C 178.947 178.947 178.828 0.119 RESID 606 (K): CA 58.804 58.804 59.513 -0.709 RESID 606 (K): H 8.092 8.092 7.980 0.112 RESID 607 (L): N 121.321 121.321 121.000 0.321 RESID 607 (L): HA 3.958 3.958 4.001 -0.043 RESID 607 (L): C 177.899 177.899 178.648 -0.749 RESID 607 (L): CA 58.826 58.826 57.966 0.860 RESID 607 (L): CB 42.523 42.523 42.145 0.378 RESID 607 (L): H 7.994 7.994 8.084 -0.090 RESID 608 (V): N 118.191 118.191 119.086 -0.895 RESID 608 (V): HA 3.347 3.347 3.523 -0.176 RESID 608 (V): C 177.033 177.033 177.921 -0.888 RESID 608 (V): CA 67.943 67.943 66.730 1.213 RESID 608 (V): CB 31.652 31.652 31.513 0.139 RESID 608 (V): H 8.036 8.036 8.103 -0.067 RESID 609 (Q): N 116.772 116.772 120.096 -3.324 RESID 609 (Q): HA 3.888 3.888 4.215 -0.327 RESID 609 (Q): C 176.992 176.992 178.015 -1.023 RESID 609 (Q): CA 58.108 58.108 58.724 -0.616 RESID 609 (Q): CB 29.153 29.153 28.809 0.344 RESID 609 (Q): H 8.108 8.108 8.392 -0.284 RESID 610 (A): N 119.316 119.316 120.993 -1.677 RESID 610 (A): HA 4.033 4.033 4.169 -0.136 RESID 610 (A): C 178.498 178.498 179.198 -0.700 RESID 610 (A): CA 53.778 53.778 54.677 -0.899 RESID 610 (A): CB 19.392 19.392 18.710 0.682 RESID 610 (A): H 7.756 7.756 7.835 -0.079 RESID 611 (I): N 115.839 115.839 115.358 0.481 RESID 611 (I): HA 3.675 3.675 4.004 -0.329 RESID 611 (I): C 174.299 174.299 176.293 -1.994 RESID 611 (I): CA 63.725 63.725 63.502 0.223 RESID 611 (I): CB 39.306 39.306 38.964 0.342 RESID 611 (I): H 7.498 7.498 7.412 0.086 RESID 612 (F): N 116.531 116.531 119.837 -3.306 RESID 612 (F): HA 5.096 5.096 4.990 0.106 RESID 612 (F): C 171.610 171.610 173.342 -1.732 RESID 612 (F): CA 51.716 51.716 55.205 -3.489 RESID 612 (F): CB 39.682 39.682 41.600 -1.918 RESID 612 (F): H 8.235 8.235 8.029 0.206 RESID 613 (P): HA 4.573 4.573 4.555 0.018 RESID 613 (P): C 178.269 178.269 176.433 1.836 RESID 613 (P): CA 64.778 64.778 63.670 1.108 RESID 613 (P): CB 32.444 32.444 31.502 0.942 RESID 614 (T): N 109.561 109.561 113.400 -3.839 RESID 614 (T): HA 4.470 4.470 4.365 0.105 RESID 614 (T): C 172.048 172.048 172.805 -0.757 RESID 614 (T): CA 58.106 58.106 59.070 -0.964 RESID 614 (T): CB 69.549 69.549 68.385 1.164 RESID 614 (T): H 8.025 8.025 7.365 0.660 RESID 615 (P): HA 3.990 3.990 4.630 -0.640 RESID 615 (P): C 176.462 176.462 175.969 0.493 RESID 615 (P): CA 62.692 62.692 62.264 0.428 RESID 615 (P): CB 31.302 31.302 30.860 0.442 RESID 616 (D): N 122.743 122.743 123.940 -1.197 RESID 616 (D): HA 4.753 4.753 4.787 -0.034 RESID 616 (D): C 174.226 174.226 176.917 -2.691 RESID 616 (D): CA 51.858 51.858 51.345 0.513 RESID 616 (D): CB 39.930 39.930 42.963 -3.033 RESID 616 (D): H 8.145 8.145 7.794 0.351 RESID 617 (P): HA 4.110 4.110 4.252 -0.142 RESID 617 (P): C 178.885 178.885 176.812 2.073 RESID 617 (P): CA 66.015 66.015 64.807 1.208 RESID 617 (P): CB 31.934 31.934 31.983 -0.049 RESID 618 (A): N 118.548 118.548 119.492 -0.944 RESID 618 (A): HA 4.083 4.083 4.362 -0.279 RESID 618 (A): C 180.518 180.518 179.800 0.718 RESID 618 (A): CA 54.722 54.722 53.279 1.443 RESID 618 (A): CB 18.191 18.191 19.291 -1.101 RESID 618 (A): H 8.093 8.093 8.023 0.070 RESID 619 (A): N 122.623 122.623 122.906 -0.283 RESID 619 (A): HA 4.325 4.325 4.070 0.255 RESID 619 (A): C 179.318 179.318 179.836 -0.518 RESID 619 (A): CA 54.685 54.685 54.727 -0.042 RESID 619 (A): CB 18.655 18.655 18.386 0.270 RESID 619 (A): H 8.039 8.039 8.650 -0.611 RESID 620 (L): N 114.041 114.041 117.188 -3.147 RESID 620 (L): HA 4.047 4.047 4.229 -0.182 RESID 620 (L): C 178.288 178.288 177.351 0.937 RESID 620 (L): CA 57.139 57.139 56.983 0.156 RESID 620 (L): CB 42.147 42.147 41.553 0.594 RESID 620 (L): H 7.606 7.606 8.151 -0.545 RESID 621 (K): N 115.255 115.255 114.787 0.468 RESID 621 (K): HA 4.337 4.337 4.324 0.013 RESID 621 (K): C 175.867 175.867 175.771 0.096 RESID 621 (K): CA 55.453 55.453 54.675 0.778 RESID 621 (K): CB 32.881 32.881 32.234 0.647 RESID 621 (K): H 7.272 7.272 7.499 -0.227 RESID 622 (D): N 123.382 123.382 120.718 2.664 RESID 622 (D): HA 4.493 4.493 4.614 -0.121 RESID 622 (D): C 178.117 178.117 176.946 1.171 RESID 622 (D): CA 53.884 53.884 53.289 0.595 RESID 622 (D): CB 43.987 43.987 42.555 1.432 RESID 622 (D): H 7.454 7.454 7.581 -0.127 RESID 623 (R): N 130.356 130.356 127.129 3.227 RESID 623 (R): HA 4.087 4.087 4.130 -0.043 RESID 623 (R): C 178.321 178.321 178.269 0.052 RESID 623 (R): CA 58.789 58.789 59.889 -1.100 RESID 623 (R): CB 29.511 29.511 30.306 -0.795 RESID 623 (R): H 9.107 9.107 8.835 0.273 RESID 624 (R): N 119.125 119.125 119.363 -0.238 RESID 624 (R): HA 3.834 3.834 3.983 -0.149 RESID 624 (R): C 178.521 178.521 178.311 0.210 RESID 624 (R): CA 58.679 58.679 59.007 -0.328 RESID 624 (R): CB 28.099 28.099 29.860 -1.762 RESID 624 (R): H 9.582 9.582 7.832 1.750 RESID 625 (M): N 120.202 120.202 119.165 1.037 RESID 625 (M): HA 4.527 4.527 4.026 0.501 RESID 625 (M): C 178.749 178.749 177.947 0.802 RESID 625 (M): CA 56.796 56.796 58.665 -1.869 RESID 625 (M): CB 30.890 30.890 32.375 -1.485 RESID 625 (M): H 7.953 7.953 8.183 -0.230 RESID 626 (E): N 117.897 117.897 119.581 -1.684 RESID 626 (E): HA 4.060 4.060 3.826 0.234 RESID 626 (E): C 179.640 179.640 179.093 0.547 RESID 626 (E): CA 58.980 58.980 59.778 -0.798 RESID 626 (E): CB 28.532 28.532 29.151 -0.619 RESID 626 (E): H 7.431 7.431 8.375 -0.944 RESID 627 (N): N 117.950 117.950 117.862 0.088 RESID 627 (N): HA 4.489 4.489 4.464 0.025 RESID 627 (N): C 177.540 177.540 177.811 -0.271 RESID 627 (N): CA 55.798 55.798 55.985 -0.187 RESID 627 (N): CB 37.504 37.504 38.580 -1.076 RESID 627 (N): H 7.442 7.442 8.235 -0.793 RESID 628 (L): N 124.396 124.396 119.170 5.226 RESID 628 (L): HA 4.189 4.189 4.252 -0.063 RESID 628 (L): C 177.838 177.838 178.268 -0.430 RESID 628 (L): CA 59.342 59.342 57.922 1.420 RESID 628 (L): CB 41.701 41.701 41.467 0.235 RESID 628 (L): H 7.873 7.873 7.267 0.606 RESID 629 (V): N 120.503 120.503 119.843 0.660 RESID 629 (V): HA 3.483 3.483 3.601 -0.118 RESID 629 (V): C 177.552 177.552 178.364 -0.812 RESID 629 (V): CA 67.225 67.225 65.842 1.383 RESID 629 (V): CB 31.687 31.687 30.640 1.047 RESID 629 (V): H 8.246 8.246 8.129 0.117 RESID 630 (A): N 120.687 120.687 123.082 -2.395 RESID 630 (A): HA 4.032 4.032 3.943 0.089 RESID 630 (A): C 180.849 180.849 178.992 1.857 RESID 630 (A): CA 55.414 55.414 55.172 0.242 RESID 630 (A): CB 18.092 18.092 18.288 -0.197 RESID 630 (A): H 8.159 8.159 8.435 -0.276 RESID 631 (Y): N 121.083 121.083 119.646 1.437 RESID 631 (Y): HA 4.239 4.239 4.068 0.171 RESID 631 (Y): C 177.591 177.591 177.060 0.531 RESID 631 (Y): CA 61.311 61.311 61.109 0.202 RESID 631 (Y): CB 38.219 38.219 38.098 0.121 RESID 631 (Y): H 8.102 8.102 7.913 0.189 RESID 632 (A): N 122.444 122.444 121.022 1.422 RESID 632 (A): HA 3.682 3.682 3.897 -0.215 RESID 632 (A): C 179.014 179.014 179.707 -0.693 RESID 632 (A): CA 55.342 55.342 55.126 0.216 RESID 632 (A): CB 19.824 19.824 17.984 1.840 RESID 632 (A): H 8.292 8.292 7.605 0.687 RESID 633 (K): N 115.912 115.912 118.467 -2.555 RESID 633 (K): HA 4.010 4.010 4.227 -0.217 RESID 633 (K): C 180.004 180.004 179.073 0.931 RESID 633 (K): CA 59.704 59.704 58.782 0.922 RESID 633 (K): CB 32.667 32.667 32.017 0.650 RESID 633 (K): H 8.548 8.548 7.550 0.998 RESID 634 (K): N 123.870 123.870 120.034 3.836 RESID 634 (K): HA 4.012 4.012 3.976 0.036 RESID 634 (K): C 178.603 178.603 178.904 -0.301 RESID 634 (K): CA 59.102 59.102 58.828 0.274 RESID 634 (K): CB 31.789 31.789 31.862 -0.073 RESID 634 (K): H 7.943 7.943 7.924 0.019 RESID 635 (V): N 119.215 119.215 119.201 0.014 RESID 635 (V): HA 3.676 3.676 3.447 0.229 RESID 635 (V): C 178.574 178.574 177.273 1.301 RESID 635 (V): CA 66.100 66.100 67.187 -1.087 RESID 635 (V): CB 31.611 31.611 31.363 0.247 RESID 635 (V): H 8.165 8.165 8.057 0.108 RESID 636 (E): N 120.094 120.094 119.708 0.386 RESID 636 (E): HA 3.862 3.862 4.087 -0.225 RESID 636 (E): C 178.666 178.666 179.299 -0.633 RESID 636 (E): CA 61.689 61.689 59.680 2.009 RESID 636 (E): CB 28.719 28.719 28.917 -0.198 RESID 636 (E): H 8.331 8.331 7.830 0.501 RESID 637 (G): N 106.839 106.839 108.539 -1.700 RESID 637 (G): C 176.614 176.614 175.963 0.651 RESID 637 (G): CA 47.337 47.337 46.838 0.499 RESID 637 (G): H 8.145 8.145 7.963 0.182 RESID 638 (D): N 122.731 122.731 122.097 0.634 RESID 638 (D): HA 4.543 4.543 4.452 0.091 RESID 638 (D): C 180.109 180.109 179.103 1.006 RESID 638 (D): CA 56.894 56.894 57.009 -0.115 RESID 638 (D): CB 40.088 40.088 41.135 -1.047 RESID 638 (D): H 8.338 8.338 8.078 0.260 RESID 639 (M): N 121.055 121.055 118.953 2.102 RESID 639 (M): HA 4.389 4.389 4.251 0.138 RESID 639 (M): C 177.737 177.737 178.078 -0.341 RESID 639 (M): CA 58.675 58.675 56.538 2.137 RESID 639 (M): CB 32.530 32.530 31.426 1.104 RESID 639 (M): H 8.193 8.193 8.688 -0.495 RESID 640 (Y): N 121.235 121.235 120.181 1.054 RESID 640 (Y): HA 4.298 4.298 3.890 0.408 RESID 640 (Y): C 178.311 178.311 176.525 1.786 RESID 640 (Y): CA 61.907 61.907 60.913 0.994 RESID 640 (Y): CB 38.950 38.950 37.927 1.023 RESID 640 (Y): H 9.328 9.328 8.136 1.192 RESID 641 (E): N 115.098 115.098 116.671 -1.573 RESID 641 (E): HA 4.366 4.366 3.840 0.526 RESID 641 (E): C 178.006 178.006 179.145 -1.139 RESID 641 (E): CA 57.446 57.446 58.364 -0.918 RESID 641 (E): CB 29.702 29.702 29.222 0.480 RESID 641 (E): H 8.079 8.079 7.748 0.331 RESID 642 (S): N 112.869 112.869 116.169 -3.300 RESID 642 (S): HA 4.394 4.394 4.218 0.176 RESID 642 (S): C 175.251 175.251 176.495 -1.244 RESID 642 (S): CA 60.175 60.175 60.668 -0.493 RESID 642 (S): CB 64.388 64.388 63.047 1.341 RESID 642 (S): H 7.968 7.968 7.650 0.318 RESID 643 (A): N 123.763 123.763 123.050 0.713 RESID 643 (A): HA 4.227 4.227 4.173 0.054 RESID 643 (A): C 177.897 177.897 176.562 1.335 RESID 643 (A): CA 52.599 52.599 52.798 -0.199 RESID 643 (A): CB 19.692 19.692 17.183 2.509 RESID 643 (A): H 8.096 8.096 8.400 -0.304 RESID 644 (N): N 117.176 117.176 115.530 1.646 RESID 644 (N): HA 5.110 5.110 4.640 0.470 RESID 644 (N): C 173.978 173.978 174.741 -0.763 RESID 644 (N): CA 53.354 53.354 53.962 -0.608 RESID 644 (N): CB 40.219 40.219 39.014 1.205 RESID 644 (N): H 9.102 9.102 8.093 1.009 RESID 645 (S): N 111.225 111.225 114.261 -3.036 RESID 645 (S): HA 3.632 3.632 4.585 -0.953 RESID 645 (S): C 171.965 171.965 174.499 -2.534 RESID 645 (S): CA 56.522 56.522 57.036 -0.514 RESID 645 (S): CB 64.968 64.968 65.892 -0.924 RESID 645 (S): H 6.865 6.865 7.398 -0.533 RESID 646 (R): N 121.944 121.944 124.918 -2.974 RESID 646 (R): HA 3.186 3.186 4.146 -0.960 RESID 646 (R): C 177.709 177.709 177.939 -0.230 RESID 646 (R): CA 59.031 59.031 60.026 -0.995 RESID 646 (R): CB 30.253 30.253 29.718 0.535 RESID 646 (R): H 8.685 8.685 8.882 -0.197 RESID 647 (D): N 116.817 116.817 118.409 -1.592 RESID 647 (D): HA 4.295 4.295 4.512 -0.217 RESID 647 (D): C 178.860 178.860 178.517 0.343 RESID 647 (D): CA 57.125 57.125 57.834 -0.709 RESID 647 (D): CB 40.289 40.289 40.371 -0.082 RESID 647 (D): H 8.119 8.119 8.607 -0.488 RESID 648 (E): N 121.231 121.231 121.096 0.135 RESID 648 (E): HA 3.990 3.990 4.190 -0.200 RESID 648 (E): C 177.064 177.064 178.481 -1.417 RESID 648 (E): CA 59.262 59.262 59.546 -0.284 RESID 648 (E): CB 30.138 30.138 29.328 0.810 RESID 648 (E): H 7.799 7.799 8.404 -0.605 RESID 649 (Y): N 122.045 122.045 121.152 0.893 RESID 649 (Y): HA 3.999 3.999 4.134 -0.135 RESID 649 (Y): C 176.140 176.140 177.821 -1.681 RESID 649 (Y): CA 60.669 60.669 60.406 0.264 RESID 649 (Y): CB 38.957 38.957 38.149 0.808 RESID 649 (Y): H 7.338 7.338 8.021 -0.683 RESID 650 (Y): N 115.581 115.581 116.540 -0.959 RESID 650 (Y): HA 3.999 3.999 3.929 0.070 RESID 650 (Y): C 179.058 179.058 178.394 0.664 RESID 650 (Y): CA 60.493 60.493 62.772 -2.279 RESID 650 (Y): CB 37.642 37.642 37.672 -0.030 RESID 650 (Y): H 8.072 8.072 7.828 0.244 RESID 651 (H): N 118.435 118.435 119.616 -1.181 RESID 651 (H): HA 4.313 4.313 4.297 0.016 RESID 651 (H): CA 59.303 59.303 60.213 -0.910 RESID 651 (H): CB 28.256 28.256 30.015 -1.759 RESID 651 (H): H 8.311 8.311 7.743 0.568 RESID 652 (L): N 121.135 121.135 119.932 1.203 RESID 652 (L): HA 3.993 3.993 4.015 -0.022 RESID 652 (L): C 180.822 180.822 178.890 1.932 RESID 652 (L): CA 57.893 57.893 58.190 -0.297 RESID 652 (L): CB 42.037 42.037 41.877 0.160 RESID 652 (L): H 9.141 9.141 8.264 0.877 RESID 653 (L): N 120.947 120.947 118.702 2.245 RESID 653 (L): HA 3.833 3.833 3.907 -0.074 RESID 653 (L): C 178.085 178.085 178.883 -0.798 RESID 653 (L): CA 58.338 58.338 57.880 0.458 RESID 653 (L): CB 41.886 41.886 41.400 0.486 RESID 653 (L): H 7.769 7.769 7.459 0.310 RESID 654 (A): N 120.863 120.863 121.155 -0.292 RESID 654 (A): HA 3.884 3.884 3.907 -0.023 RESID 654 (A): C 180.274 180.274 179.378 0.896 RESID 654 (A): CA 55.356 55.356 55.266 0.090 RESID 654 (A): CB 18.190 18.190 17.864 0.326 RESID 654 (A): H 8.111 8.111 8.050 0.061 RESID 655 (E): N 118.047 118.047 118.011 0.036 RESID 655 (E): HA 4.018 4.018 4.059 -0.040 RESID 655 (E): C 178.311 178.311 178.661 -0.350 RESID 655 (E): CA 59.079 59.079 60.203 -1.123 RESID 655 (E): CB 29.414 29.414 29.631 -0.217 RESID 655 (E): H 8.363 8.363 7.926 0.437 RESID 656 (K): N 120.122 120.122 118.296 1.826 RESID 656 (K): HA 4.050 4.050 4.148 -0.098 RESID 656 (K): C 178.388 178.388 179.347 -0.959 RESID 656 (K): CA 58.129 58.129 58.598 -0.469 RESID 656 (K): CB 31.410 31.410 31.633 -0.223 RESID 656 (K): H 7.852 7.852 7.449 0.403 RESID 657 (I): N 118.294 118.294 120.516 -2.222 RESID 657 (I): HA 3.391 3.391 3.719 -0.328 RESID 657 (I): C 177.061 177.061 178.078 -1.017 RESID 657 (I): CA 66.526 66.526 65.784 0.742 RESID 657 (I): CB 37.900 37.900 37.970 -0.070 RESID 657 (I): H 8.199 8.199 7.680 0.519 RESID 658 (Y): N 119.430 119.430 120.663 -1.233 RESID 658 (Y): HA 4.303 4.303 4.405 -0.102 RESID 658 (Y): C 177.869 177.869 177.870 -0.001 RESID 658 (Y): CA 60.869 60.869 60.616 0.253 RESID 658 (Y): CB 38.205 38.205 38.443 -0.238 RESID 658 (Y): H 8.066 8.066 7.814 0.252 RESID 659 (K): N 118.321 118.321 119.631 -1.310 RESID 659 (K): HA 3.814 3.814 3.925 -0.111 RESID 659 (K): C 180.019 180.019 179.280 0.739 RESID 659 (K): CA 59.860 59.860 59.056 0.805 RESID 659 (K): CB 32.691 32.691 31.893 0.798 RESID 659 (K): H 8.309 8.309 8.222 0.087 RESID 660 (I): N 121.103 121.103 120.324 0.779 RESID 660 (I): HA 3.586 3.586 3.717 -0.131 RESID 660 (I): C 177.404 177.404 178.137 -0.733 RESID 660 (I): CA 66.076 66.076 65.309 0.767 RESID 660 (I): CB 38.384 38.384 37.947 0.437 RESID 660 (I): H 8.546 8.546 8.065 0.481 RESID 661 (Q): N 118.093 118.093 118.955 -0.862 RESID 661 (Q): HA 3.931 3.931 3.892 0.039 RESID 661 (Q): C 179.682 179.682 178.262 1.420 RESID 661 (Q): CA 59.868 59.868 59.141 0.728 RESID 661 (Q): CB 28.061 28.061 28.424 -0.363 RESID 661 (Q): H 8.554 8.554 8.014 0.540 RESID 662 (K): N 119.532 119.532 120.514 -0.982 RESID 662 (K): HA 3.961 3.961 3.823 0.138 RESID 662 (K): C 178.745 178.745 178.850 -0.105 RESID 662 (K): CA 58.521 58.521 58.766 -0.245 RESID 662 (K): CB 31.622 31.622 31.859 -0.237 RESID 662 (K): H 8.110 8.110 8.077 0.033 RESID 663 (E): N 121.313 121.313 119.962 1.351 RESID 663 (E): HA 4.021 4.021 4.002 0.019 RESID 663 (E): C 179.429 179.429 179.135 0.294 RESID 663 (E): CA 59.493 59.493 59.531 -0.038 RESID 663 (E): CB 29.164 29.164 29.598 -0.433 RESID 663 (E): H 8.011 8.011 8.038 -0.027 RESID 664 (L): N 119.460 119.460 120.290 -0.830 RESID 664 (L): HA 3.918 3.918 3.915 0.003 RESID 664 (L): C 178.785 178.785 179.214 -0.429 RESID 664 (L): CA 58.174 58.174 58.130 0.043 RESID 664 (L): CB 41.905 41.905 41.551 0.354 RESID 664 (L): H 8.342 8.342 8.236 0.106 RESID 665 (E): N 118.822 118.822 118.945 -0.123 RESID 665 (E): HA 3.973 3.973 3.972 0.001 RESID 665 (E): C 179.161 179.161 179.212 -0.051 RESID 665 (E): CA 58.815 58.815 59.361 -0.546 RESID 665 (E): CB 29.133 29.133 29.372 -0.239 RESID 665 (E): H 8.018 8.018 7.889 0.129 RESID 666 (E): N 118.722 118.722 119.552 -0.830 RESID 666 (E): HA 3.972 3.972 4.070 -0.098 RESID 666 (E): C 179.536 179.536 179.665 -0.129 RESID 666 (E): CA 58.910 58.910 58.925 -0.015 RESID 666 (E): CB 28.881 28.881 29.500 -0.619 RESID 666 (E): H 8.014 8.014 8.189 -0.175 RESID 667 (K): N 119.177 119.177 118.880 0.297 RESID 667 (K): HA 4.141 4.141 4.032 0.109 RESID 667 (K): C 179.425 179.425 179.053 0.372 RESID 667 (K): CA 57.383 57.383 59.370 -1.987 RESID 667 (K): CB 32.005 32.005 32.221 -0.216 RESID 667 (K): H 8.056 8.056 8.311 -0.255 RESID 668 (R): N 119.491 119.491 117.432 2.059 RESID 668 (R): HA 3.959 3.959 4.082 -0.123 RESID 668 (R): C 178.260 178.260 176.828 1.432 RESID 668 (R): CA 58.964 58.964 57.741 1.223 RESID 668 (R): CB 30.211 30.211 29.623 0.588 RESID 668 (R): H 8.218 8.218 7.585 0.633 RESID 669 (R): N 117.972 117.972 118.614 -0.642 RESID 669 (R): HA 4.170 4.170 4.100 0.070 RESID 669 (R): C 177.325 177.325 177.535 -0.210 RESID 669 (R): CA 57.551 57.551 58.522 -0.971 RESID 669 (R): CB 30.109 30.109 30.176 -0.067 RESID 669 (R): H 7.793 7.793 7.384 0.409 RESID 670 (S): N 114.336 114.336 112.072 2.264 RESID 670 (S): HA 4.410 4.410 4.501 -0.091 RESID 670 (S): C 174.266 174.266 174.182 0.084 RESID 670 (S): CA 58.946 58.946 58.527 0.419 RESID 670 (S): CB 63.814 63.814 64.876 -1.062 RESID 670 (S): H 7.794 7.794 7.783 0.011 RESID 671 (R): N 122.062 122.062 118.848 3.214 RESID 671 (R): HA 4.347 4.347 3.986 0.361 RESID 671 (R): C 175.272 175.272 174.681 0.591 RESID 671 (R): CA 56.121 56.121 56.614 -0.493 RESID 671 (R): CB 30.507 30.507 29.618 0.889 RESID 671 (R): H 7.740 7.740 7.652 0.088 N HA C CA CB H RESID 588 (R): 6.697 -0.116 0.474 -0.735 0.559 0.135 RESID 589 (K): 0.991 0.273 2.518 -0.630 -0.600 0.622 RESID 590 (G): -1.714 ----- 1.995 2.905 ----- 1.151 RESID 591 (W): 0.318 -0.132 1.820 0.531 -0.916 1.003 RESID 592 (H): 0.612 -0.910 ----- -1.010 -1.521 -1.561 RESID 593 (E): -3.768 -0.083 -0.565 -0.615 0.585 -0.872 RESID 594 (H): -1.444 0.287 ----- -1.440 0.345 -0.839 RESID 595 (V): 1.752 0.075 -0.642 1.104 -1.725 0.241 RESID 596 (T): -3.430 0.039 -0.251 -0.708 0.116 -0.706 RESID 597 (Q): -5.542 -0.139 0.735 -0.591 -0.336 0.086 RESID 598 (D): -2.069 0.012 0.046 -0.685 -0.077 0.624 RESID 599 (L): 2.292 0.184 0.386 0.870 -0.279 0.314 RESID 600 (R): -0.795 0.250 -0.053 0.639 0.323 -0.028 RESID 601 (S): -2.282 -0.014 1.583 -0.538 -0.294 0.057 RESID 602 (H): -2.003 0.355 ----- -1.110 -1.946 -0.064 RESID 603 (L): 3.352 -0.002 0.250 0.029 -1.597 0.038 RESID 604 (V): -0.090 -0.113 -0.144 0.626 -0.126 0.471 RESID 605 (H): -1.986 0.036 ----- -0.531 -1.790 -0.819 RESID 606 (K): -1.375 0.195 0.119 -0.709 ----- 0.112 RESID 607 (L): 0.321 -0.043 -0.749 0.860 0.378 -0.090 RESID 608 (V): -0.895 -0.176 -0.888 1.213 0.139 -0.067 RESID 609 (Q): -3.324 -0.327 -1.023 -0.616 0.344 -0.284 RESID 610 (A): -1.677 -0.136 -0.700 -0.899 0.682 -0.079 RESID 611 (I): 0.481 -0.329 -1.994 0.223 0.342 0.086 RESID 612 (F): -3.306 0.106 -1.732 -3.489 -1.918 0.206 RESID 613 (P): ----- 0.018 1.836 1.108 0.942 ----- RESID 614 (T): -3.839 0.105 -0.757 -0.964 1.164 0.660 RESID 615 (P): ----- -0.640 0.493 0.428 0.442 ----- RESID 616 (D): -1.197 -0.034 -2.691 0.513 -3.033 0.351 RESID 617 (P): ----- -0.142 2.073 1.208 -0.049 ----- RESID 618 (A): -0.944 -0.279 0.718 1.443 -1.101 0.070 RESID 619 (A): -0.283 0.255 -0.518 -0.042 0.270 -0.611 RESID 620 (L): -3.147 -0.182 0.937 0.156 0.594 -0.545 RESID 621 (K): 0.468 0.013 0.096 0.778 0.647 -0.227 RESID 622 (D): 2.664 -0.121 1.171 0.595 1.432 -0.127 RESID 623 (R): 3.227 -0.043 0.052 -1.100 -0.795 0.273 RESID 624 (R): -0.238 -0.149 0.210 -0.328 -1.762 1.750 RESID 625 (M): 1.037 0.501 0.802 -1.869 -1.485 -0.230 RESID 626 (E): -1.684 0.234 0.547 -0.798 -0.619 -0.944 RESID 627 (N): 0.088 0.025 -0.271 -0.187 -1.076 -0.793 RESID 628 (L): 5.226 -0.063 -0.430 1.420 0.235 0.606 RESID 629 (V): 0.660 -0.118 -0.812 1.383 1.047 0.117 RESID 630 (A): -2.395 0.089 1.857 0.242 -0.197 -0.276 RESID 631 (Y): 1.437 0.171 0.531 0.202 0.121 0.189 RESID 632 (A): 1.422 -0.215 -0.693 0.216 1.840 0.687 RESID 633 (K): -2.555 -0.217 0.931 0.922 0.650 0.998 RESID 634 (K): 3.836 0.036 -0.301 0.274 -0.073 0.019 RESID 635 (V): 0.014 0.229 1.301 -1.087 0.247 0.108 RESID 636 (E): 0.386 -0.225 -0.633 2.009 -0.198 0.501 RESID 637 (G): -1.700 ----- 0.651 0.499 ----- 0.182 RESID 638 (D): 0.634 0.091 1.006 -0.115 -1.047 0.260 RESID 639 (M): 2.102 0.138 -0.341 2.137 1.104 -0.495 RESID 640 (Y): 1.054 0.408 1.786 0.994 1.023 1.192 RESID 641 (E): -1.573 0.526 -1.139 -0.918 0.480 0.331 RESID 642 (S): -3.300 0.176 -1.244 -0.493 1.341 0.318 RESID 643 (A): 0.713 0.054 1.335 -0.199 2.509 -0.304 RESID 644 (N): 1.646 0.470 -0.763 -0.608 1.205 1.009 RESID 645 (S): -3.036 -0.953 -2.534 -0.514 -0.924 -0.533 RESID 646 (R): -2.974 -0.960 -0.230 -0.995 0.535 -0.197 RESID 647 (D): -1.592 -0.217 0.343 -0.709 -0.082 -0.488 RESID 648 (E): 0.135 -0.200 -1.417 -0.284 0.810 -0.605 RESID 649 (Y): 0.893 -0.135 -1.681 0.264 0.808 -0.683 RESID 650 (Y): -0.959 0.070 0.664 -2.279 -0.030 0.244 RESID 651 (H): -1.181 0.016 ----- -0.910 -1.759 0.568 RESID 652 (L): 1.203 -0.022 1.932 -0.297 0.160 0.877 RESID 653 (L): 2.245 -0.074 -0.798 0.458 0.486 0.310 RESID 654 (A): -0.292 -0.023 0.896 0.090 0.326 0.061 RESID 655 (E): 0.036 -0.040 -0.350 -1.123 -0.217 0.437 RESID 656 (K): 1.826 -0.098 -0.959 -0.469 -0.223 0.403 RESID 657 (I): -2.222 -0.328 -1.017 0.742 -0.070 0.519 RESID 658 (Y): -1.233 -0.102 -0.001 0.253 -0.238 0.252 RESID 659 (K): -1.310 -0.111 0.739 0.805 0.798 0.087 RESID 660 (I): 0.779 -0.131 -0.733 0.767 0.437 0.481 RESID 661 (Q): -0.862 0.039 1.420 0.728 -0.363 0.540 RESID 662 (K): -0.982 0.138 -0.105 -0.245 -0.237 0.033 RESID 663 (E): 1.351 0.019 0.294 -0.038 -0.433 -0.027 RESID 664 (L): -0.830 0.003 -0.429 0.043 0.354 0.106 RESID 665 (E): -0.123 0.001 -0.051 -0.546 -0.239 0.129 RESID 666 (E): -0.830 -0.098 -0.129 -0.015 -0.619 -0.175 RESID 667 (K): 0.297 0.109 0.372 -1.987 -0.216 -0.255 RESID 668 (R): 2.059 -0.123 1.432 1.223 0.588 0.633 RESID 669 (R): -0.642 0.070 -0.210 -0.971 -0.067 0.409 RESID 670 (S): 2.264 -0.091 0.084 0.419 -1.062 0.011 RESID 671 (R): 3.214 0.361 0.591 -0.493 0.889 0.088 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 82 Average Difference: 0.218 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 87 Average Difference: 0.026 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 80 Average Difference: -0.100 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 85 Average Difference: 0.013 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 82 Average Difference: 0.075 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 82 Average Difference: -0.102 +/- 0.543 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.452 0.300 RESID 587 (V): HA 4.098 4.098 4.430 -0.332 RESID 587 (V): C 176.340 176.340 176.871 -0.531 RESID 587 (V): CA 62.229 62.229 60.712 1.517 RESID 587 (V): CB 32.782 32.782 33.232 -0.450 RESID 587 (V): H 8.027 8.027 8.056 -0.029 RESID 588 (R): N 125.669 125.669 121.612 4.057 RESID 588 (R): HA 4.322 4.322 4.014 0.308 RESID 588 (R): C 176.109 176.109 176.634 -0.525 RESID 588 (R): CA 56.167 56.167 57.151 -0.984 RESID 588 (R): CB 30.651 30.651 29.712 0.939 RESID 588 (R): H 8.528 8.528 8.592 -0.064 RESID 589 (K): N 121.018 121.018 119.544 1.474 RESID 589 (K): HA 4.186 4.186 3.659 0.527 RESID 589 (K): C 177.598 177.598 175.184 2.414 RESID 589 (K): CA 54.923 54.923 55.249 -0.326 RESID 589 (K): CB 32.589 32.589 30.558 2.031 RESID 589 (K): H 8.116 8.116 7.732 0.384 RESID 590 (G): N 112.531 112.531 108.194 4.337 RESID 590 (G): C 176.465 176.465 173.807 2.658 RESID 590 (G): CA 47.196 47.196 43.980 3.216 RESID 590 (G): H 8.669 8.669 7.183 1.486 RESID 591 (W): N 119.435 119.435 118.030 1.405 RESID 591 (W): HA 4.505 4.505 4.572 -0.067 RESID 591 (W): C 178.177 178.177 176.686 1.491 RESID 591 (W): CA 58.128 58.128 57.621 0.507 RESID 591 (W): CB 27.754 27.754 29.048 -1.294 RESID 591 (W): H 8.026 8.026 6.737 1.289 RESID 592 (H): N 119.340 119.340 116.825 2.515 RESID 592 (H): HA 3.501 3.501 4.548 -1.047 RESID 592 (H): CA 56.278 56.278 56.595 -0.317 RESID 592 (H): CB 28.484 28.484 30.236 -1.752 RESID 592 (H): H 7.165 7.165 8.517 -1.352 RESID 593 (E): N 116.536 116.536 119.655 -3.119 RESID 593 (E): HA 3.980 3.980 3.975 0.005 RESID 593 (E): C 176.675 176.675 176.725 -0.050 RESID 593 (E): CA 58.108 58.108 58.653 -0.545 RESID 593 (E): CB 29.180 29.180 29.023 0.157 RESID 593 (E): H 7.726 7.726 8.276 -0.550 RESID 594 (H): N 112.885 112.885 114.403 -1.518 RESID 594 (H): HA 4.950 4.950 4.687 0.263 RESID 594 (H): CA 54.264 54.264 54.992 -0.728 RESID 594 (H): CB 29.182 29.182 28.343 0.838 RESID 594 (H): H 7.530 7.530 7.944 -0.414 RESID 595 (V): N 120.678 120.678 119.717 0.961 RESID 595 (V): HA 4.500 4.500 4.355 0.145 RESID 595 (V): C 174.593 174.593 175.164 -0.571 RESID 595 (V): CA 62.043 62.043 61.097 0.945 RESID 595 (V): CB 33.362 33.362 34.289 -0.927 RESID 595 (V): H 7.492 7.492 7.581 -0.089 RESID 596 (T): N 115.525 115.525 119.206 -3.681 RESID 596 (T): HA 4.494 4.494 4.593 -0.099 RESID 596 (T): C 175.419 175.419 175.667 -0.248 RESID 596 (T): CA 60.001 60.001 61.111 -1.111 RESID 596 (T): CB 71.072 71.072 71.281 -0.209 RESID 596 (T): H 7.583 7.583 8.367 -0.784 RESID 597 (Q): N 120.346 120.346 125.400 -5.054 RESID 597 (Q): HA 3.818 3.818 4.088 -0.270 RESID 597 (Q): C 178.079 178.079 177.533 0.546 RESID 597 (Q): CA 58.754 58.754 59.433 -0.679 RESID 597 (Q): CB 28.012 28.012 28.689 -0.677 RESID 597 (Q): H 8.929 8.929 8.866 0.063 RESID 598 (D): N 117.842 117.842 120.103 -2.261 RESID 598 (D): HA 4.340 4.340 4.409 -0.069 RESID 598 (D): C 178.494 178.494 178.742 -0.248 RESID 598 (D): CA 56.893 56.893 57.643 -0.750 RESID 598 (D): CB 40.534 40.534 40.688 -0.154 RESID 598 (D): H 8.382 8.382 7.842 0.540 RESID 599 (L): N 123.174 123.174 120.092 3.082 RESID 599 (L): HA 4.243 4.243 4.031 0.212 RESID 599 (L): C 179.129 179.129 178.466 0.663 RESID 599 (L): CA 58.443 58.443 57.885 0.558 RESID 599 (L): CB 41.634 41.634 41.862 -0.228 RESID 599 (L): H 7.671 7.671 7.973 -0.302 RESID 600 (R): N 118.132 118.132 118.062 0.070 RESID 600 (R): HA 4.322 4.322 4.053 0.269 RESID 600 (R): C 179.103 179.103 179.027 0.076 RESID 600 (R): CA 60.396 60.396 59.814 0.582 RESID 600 (R): CB 30.520 30.520 30.306 0.214 RESID 600 (R): H 7.768 7.768 7.709 0.059 RESID 601 (S): N 112.865 112.865 115.040 -2.175 RESID 601 (S): HA 4.134 4.134 4.230 -0.096 RESID 601 (S): C 177.665 177.665 176.361 1.304 RESID 601 (S): CA 61.534 61.534 61.775 -0.241 RESID 601 (S): CB 62.758 62.758 63.259 -0.501 RESID 601 (S): H 8.501 8.501 8.580 -0.079 RESID 602 (H): N 121.543 121.543 122.889 -1.346 RESID 602 (H): HA 4.493 4.493 4.275 0.218 RESID 602 (H): CA 58.909 58.909 60.022 -1.113 RESID 602 (H): CB 28.089 28.089 30.059 -1.970 RESID 602 (H): H 8.098 8.098 8.131 -0.033 RESID 603 (L): N 122.394 122.394 119.062 3.332 RESID 603 (L): HA 4.028 4.028 4.032 -0.004 RESID 603 (L): C 179.275 179.275 178.912 0.363 RESID 603 (L): CA 58.097 58.097 57.880 0.217 RESID 603 (L): CB 40.222 40.222 41.566 -1.345 RESID 603 (L): H 8.293 8.293 7.686 0.607 RESID 604 (V): N 120.325 120.325 119.596 0.729 RESID 604 (V): HA 3.428 3.428 3.558 -0.130 RESID 604 (V): C 178.026 178.026 178.220 -0.194 RESID 604 (V): CA 67.892 67.892 66.350 1.542 RESID 604 (V): CB 31.603 31.603 30.654 0.949 RESID 604 (V): H 8.409 8.409 7.670 0.739 RESID 605 (H): N 116.275 116.275 118.080 -1.805 RESID 605 (H): HA 4.252 4.252 4.061 0.191 RESID 605 (H): CA 59.091 59.091 60.228 -1.137 RESID 605 (H): CB 27.880 27.880 29.592 -1.712 RESID 605 (H): H 7.908 7.908 7.863 0.045 RESID 606 (K): N 119.506 119.506 119.719 -0.213 RESID 606 (K): HA 4.273 4.273 4.021 0.252 RESID 606 (K): C 178.947 178.947 179.039 -0.092 RESID 606 (K): CA 58.804 58.804 59.055 -0.251 RESID 606 (K): H 8.092 8.092 7.654 0.438 RESID 607 (L): N 121.321 121.321 121.148 0.173 RESID 607 (L): HA 3.958 3.958 4.019 -0.061 RESID 607 (L): C 177.899 177.899 178.763 -0.864 RESID 607 (L): CA 58.826 58.826 57.895 0.931 RESID 607 (L): CB 42.523 42.523 42.055 0.468 RESID 607 (L): H 7.994 7.994 7.674 0.320 RESID 608 (V): N 118.191 118.191 119.481 -1.290 RESID 608 (V): HA 3.347 3.347 3.455 -0.108 RESID 608 (V): C 177.033 177.033 177.946 -0.913 RESID 608 (V): CA 67.943 67.943 66.870 1.073 RESID 608 (V): CB 31.652 31.652 31.561 0.091 RESID 608 (V): H 8.036 8.036 8.185 -0.149 RESID 609 (Q): N 116.772 116.772 119.620 -2.848 RESID 609 (Q): HA 3.888 3.888 4.133 -0.245 RESID 609 (Q): C 176.992 176.992 177.385 -0.393 RESID 609 (Q): CA 58.108 58.108 58.527 -0.419 RESID 609 (Q): CB 29.153 29.153 28.970 0.183 RESID 609 (Q): H 8.108 8.108 8.576 -0.468 RESID 610 (A): N 119.316 119.316 120.822 -1.506 RESID 610 (A): HA 4.033 4.033 4.198 -0.165 RESID 610 (A): C 178.498 178.498 178.960 -0.462 RESID 610 (A): CA 53.778 53.778 54.511 -0.733 RESID 610 (A): CB 19.392 19.392 18.835 0.557 RESID 610 (A): H 7.756 7.756 7.787 -0.031 RESID 611 (I): N 115.839 115.839 115.659 0.180 RESID 611 (I): HA 3.675 3.675 4.071 -0.396 RESID 611 (I): C 174.299 174.299 176.619 -2.320 RESID 611 (I): CA 63.725 63.725 63.584 0.141 RESID 611 (I): CB 39.306 39.306 39.297 0.009 RESID 611 (I): H 7.498 7.498 7.456 0.042 RESID 612 (F): N 116.531 116.531 119.834 -3.303 RESID 612 (F): HA 5.096 5.096 5.013 0.083 RESID 612 (F): C 171.610 171.610 173.480 -1.870 RESID 612 (F): CA 51.716 51.716 54.802 -3.086 RESID 612 (F): CB 39.682 39.682 40.870 -1.188 RESID 612 (F): H 8.235 8.235 8.135 0.100 RESID 613 (P): HA 4.573 4.573 4.371 0.202 RESID 613 (P): C 178.269 178.269 176.587 1.682 RESID 613 (P): CA 64.778 64.778 63.886 0.891 RESID 613 (P): CB 32.444 32.444 32.070 0.374 RESID 614 (T): N 109.561 109.561 113.405 -3.844 RESID 614 (T): HA 4.470 4.470 4.328 0.142 RESID 614 (T): C 172.048 172.048 172.820 -0.772 RESID 614 (T): CA 58.106 58.106 58.898 -0.791 RESID 614 (T): CB 69.549 69.549 68.147 1.402 RESID 614 (T): H 8.025 8.025 7.324 0.701 RESID 615 (P): HA 3.990 3.990 4.408 -0.418 RESID 615 (P): C 176.462 176.462 175.871 0.591 RESID 615 (P): CA 62.692 62.692 62.180 0.512 RESID 615 (P): CB 31.302 31.302 30.482 0.820 RESID 616 (D): N 122.743 122.743 122.700 0.043 RESID 616 (D): HA 4.753 4.753 4.615 0.138 RESID 616 (D): C 174.226 174.226 176.920 -2.694 RESID 616 (D): CA 51.858 51.858 52.212 -0.354 RESID 616 (D): CB 39.930 39.930 42.793 -2.863 RESID 616 (D): H 8.145 8.145 7.663 0.482 RESID 617 (P): HA 4.110 4.110 4.252 -0.142 RESID 617 (P): C 178.885 178.885 176.912 1.973 RESID 617 (P): CA 66.015 66.015 64.877 1.138 RESID 617 (P): CB 31.934 31.934 32.000 -0.066 RESID 618 (A): N 118.548 118.548 120.139 -1.591 RESID 618 (A): HA 4.083 4.083 4.328 -0.245 RESID 618 (A): C 180.518 180.518 179.950 0.568 RESID 618 (A): CA 54.722 54.722 53.732 0.990 RESID 618 (A): CB 18.191 18.191 18.904 -0.713 RESID 618 (A): H 8.093 8.093 8.027 0.066 RESID 619 (A): N 122.623 122.623 122.619 0.004 RESID 619 (A): HA 4.325 4.325 4.122 0.203 RESID 619 (A): C 179.318 179.318 179.983 -0.665 RESID 619 (A): CA 54.685 54.685 54.713 -0.028 RESID 619 (A): CB 18.655 18.655 18.493 0.162 RESID 619 (A): H 8.039 8.039 8.925 -0.886 RESID 620 (L): N 114.041 114.041 117.011 -2.970 RESID 620 (L): HA 4.047 4.047 4.228 -0.181 RESID 620 (L): C 178.288 178.288 177.511 0.777 RESID 620 (L): CA 57.139 57.139 56.839 0.300 RESID 620 (L): CB 42.147 42.147 41.284 0.863 RESID 620 (L): H 7.606 7.606 8.274 -0.668 RESID 621 (K): N 115.255 115.255 115.580 -0.325 RESID 621 (K): HA 4.337 4.337 4.313 0.024 RESID 621 (K): C 175.867 175.867 175.734 0.133 RESID 621 (K): CA 55.453 55.453 54.976 0.477 RESID 621 (K): CB 32.881 32.881 32.130 0.751 RESID 621 (K): H 7.272 7.272 7.500 -0.228 RESID 622 (D): N 123.382 123.382 121.231 2.151 RESID 622 (D): HA 4.493 4.493 4.631 -0.138 RESID 622 (D): C 178.117 178.117 176.677 1.440 RESID 622 (D): CA 53.884 53.884 53.728 0.156 RESID 622 (D): CB 43.987 43.987 42.987 1.000 RESID 622 (D): H 7.454 7.454 7.547 -0.093 RESID 623 (R): N 130.356 130.356 126.422 3.934 RESID 623 (R): HA 4.087 4.087 4.212 -0.125 RESID 623 (R): C 178.321 178.321 178.758 -0.437 RESID 623 (R): CA 58.789 58.789 58.360 0.429 RESID 623 (R): CB 29.511 29.511 29.953 -0.442 RESID 623 (R): H 9.107 9.107 8.772 0.335 RESID 624 (R): N 119.125 119.125 119.617 -0.492 RESID 624 (R): HA 3.834 3.834 4.296 -0.462 RESID 624 (R): C 178.521 178.521 178.511 0.010 RESID 624 (R): CA 58.679 58.679 59.013 -0.334 RESID 624 (R): CB 28.099 28.099 30.040 -1.941 RESID 624 (R): H 9.582 9.582 8.636 0.946 RESID 625 (M): N 120.202 120.202 119.020 1.182 RESID 625 (M): HA 4.527 4.527 4.075 0.452 RESID 625 (M): C 178.749 178.749 177.968 0.781 RESID 625 (M): CA 56.796 56.796 58.177 -1.381 RESID 625 (M): CB 30.890 30.890 31.894 -1.004 RESID 625 (M): H 7.953 7.953 7.752 0.201 RESID 626 (E): N 117.897 117.897 119.203 -1.306 RESID 626 (E): HA 4.060 4.060 3.874 0.186 RESID 626 (E): C 179.640 179.640 179.024 0.616 RESID 626 (E): CA 58.980 58.980 59.540 -0.560 RESID 626 (E): CB 28.532 28.532 28.831 -0.298 RESID 626 (E): H 7.431 7.431 7.850 -0.419 RESID 627 (N): N 117.950 117.950 118.558 -0.608 RESID 627 (N): HA 4.489 4.489 4.440 0.049 RESID 627 (N): C 177.540 177.540 177.965 -0.425 RESID 627 (N): CA 55.798 55.798 55.989 -0.190 RESID 627 (N): CB 37.504 37.504 38.368 -0.864 RESID 627 (N): H 7.442 7.442 7.730 -0.288 RESID 628 (L): N 124.396 124.396 119.754 4.642 RESID 628 (L): HA 4.189 4.189 4.203 -0.014 RESID 628 (L): C 177.838 177.838 178.089 -0.251 RESID 628 (L): CA 59.342 59.342 58.375 0.967 RESID 628 (L): CB 41.701 41.701 41.357 0.344 RESID 628 (L): H 7.873 7.873 7.552 0.321 RESID 629 (V): N 120.503 120.503 120.352 0.151 RESID 629 (V): HA 3.483 3.483 3.516 -0.033 RESID 629 (V): C 177.552 177.552 178.089 -0.537 RESID 629 (V): CA 67.225 67.225 66.847 0.378 RESID 629 (V): CB 31.687 31.687 31.294 0.393 RESID 629 (V): H 8.246 8.246 7.587 0.659 RESID 630 (A): N 120.687 120.687 122.763 -2.076 RESID 630 (A): HA 4.032 4.032 4.007 0.025 RESID 630 (A): C 180.849 180.849 179.206 1.643 RESID 630 (A): CA 55.414 55.414 55.217 0.197 RESID 630 (A): CB 18.092 18.092 18.005 0.087 RESID 630 (A): H 8.159 8.159 8.455 -0.296 RESID 631 (Y): N 121.083 121.083 120.377 0.706 RESID 631 (Y): HA 4.239 4.239 4.037 0.202 RESID 631 (Y): C 177.591 177.591 177.300 0.291 RESID 631 (Y): CA 61.311 61.311 60.946 0.365 RESID 631 (Y): CB 38.219 38.219 38.205 0.014 RESID 631 (Y): H 8.102 8.102 8.361 -0.259 RESID 632 (A): N 122.444 122.444 121.367 1.077 RESID 632 (A): HA 3.682 3.682 3.832 -0.150 RESID 632 (A): C 179.014 179.014 179.673 -0.659 RESID 632 (A): CA 55.342 55.342 55.308 0.034 RESID 632 (A): CB 19.824 19.824 18.085 1.739 RESID 632 (A): H 8.292 8.292 7.997 0.295 RESID 633 (K): N 115.912 115.912 118.676 -2.764 RESID 633 (K): HA 4.010 4.010 3.917 0.093 RESID 633 (K): C 180.004 180.004 179.166 0.838 RESID 633 (K): CA 59.704 59.704 58.815 0.889 RESID 633 (K): CB 32.667 32.667 31.797 0.870 RESID 633 (K): H 8.548 8.548 7.990 0.558 RESID 634 (K): N 123.870 123.870 119.903 3.967 RESID 634 (K): HA 4.012 4.012 3.941 0.071 RESID 634 (K): C 178.603 178.603 178.958 -0.355 RESID 634 (K): CA 59.102 59.102 59.360 -0.258 RESID 634 (K): CB 31.789 31.789 32.283 -0.494 RESID 634 (K): H 7.943 7.943 8.098 -0.155 RESID 635 (V): N 119.215 119.215 119.551 -0.336 RESID 635 (V): HA 3.676 3.676 3.484 0.192 RESID 635 (V): C 178.574 178.574 177.638 0.936 RESID 635 (V): CA 66.100 66.100 66.490 -0.390 RESID 635 (V): CB 31.611 31.611 30.892 0.719 RESID 635 (V): H 8.165 8.165 8.208 -0.043 RESID 636 (E): N 120.094 120.094 120.364 -0.270 RESID 636 (E): HA 3.862 3.862 3.991 -0.129 RESID 636 (E): C 178.666 178.666 179.216 -0.550 RESID 636 (E): CA 61.689 61.689 59.706 1.983 RESID 636 (E): CB 28.719 28.719 29.177 -0.458 RESID 636 (E): H 8.331 8.331 8.421 -0.090 RESID 637 (G): N 106.839 106.839 107.583 -0.744 RESID 637 (G): C 176.614 176.614 175.977 0.637 RESID 637 (G): CA 47.337 47.337 46.920 0.417 RESID 637 (G): H 8.145 8.145 8.124 0.021 RESID 638 (D): N 122.731 122.731 122.791 -0.060 RESID 638 (D): HA 4.543 4.543 4.394 0.149 RESID 638 (D): C 180.109 180.109 178.721 1.388 RESID 638 (D): CA 56.894 56.894 56.774 0.120 RESID 638 (D): CB 40.088 40.088 41.172 -1.084 RESID 638 (D): H 8.338 8.338 8.044 0.294 RESID 639 (M): N 121.055 121.055 118.703 2.352 RESID 639 (M): HA 4.389 4.389 4.198 0.191 RESID 639 (M): C 177.737 177.737 178.335 -0.598 RESID 639 (M): CA 58.675 58.675 57.374 1.301 RESID 639 (M): CB 32.530 32.530 31.601 0.929 RESID 639 (M): H 8.193 8.193 8.643 -0.450 RESID 640 (Y): N 121.235 121.235 120.151 1.084 RESID 640 (Y): HA 4.298 4.298 3.742 0.556 RESID 640 (Y): C 178.311 178.311 177.439 0.872 RESID 640 (Y): CA 61.907 61.907 61.372 0.535 RESID 640 (Y): CB 38.950 38.950 37.514 1.436 RESID 640 (Y): H 9.328 9.328 8.248 1.080 RESID 641 (E): N 115.098 115.098 117.192 -2.094 RESID 641 (E): HA 4.366 4.366 3.899 0.467 RESID 641 (E): C 178.006 178.006 178.770 -0.764 RESID 641 (E): CA 57.446 57.446 58.972 -1.526 RESID 641 (E): CB 29.702 29.702 29.009 0.693 RESID 641 (E): H 8.079 8.079 7.631 0.448 RESID 642 (S): N 112.869 112.869 114.938 -2.069 RESID 642 (S): HA 4.394 4.394 4.273 0.121 RESID 642 (S): C 175.251 175.251 176.438 -1.187 RESID 642 (S): CA 60.175 60.175 60.544 -0.369 RESID 642 (S): CB 64.388 64.388 63.182 1.206 RESID 642 (S): H 7.968 7.968 7.496 0.472 RESID 643 (A): N 123.763 123.763 124.074 -0.311 RESID 643 (A): HA 4.227 4.227 4.157 0.070 RESID 643 (A): C 177.897 177.897 176.709 1.188 RESID 643 (A): CA 52.599 52.599 52.965 -0.366 RESID 643 (A): CB 19.692 19.692 16.817 2.875 RESID 643 (A): H 8.096 8.096 8.327 -0.231 RESID 644 (N): N 117.176 117.176 115.601 1.575 RESID 644 (N): HA 5.110 5.110 4.402 0.708 RESID 644 (N): C 173.978 173.978 174.809 -0.831 RESID 644 (N): CA 53.354 53.354 53.984 -0.630 RESID 644 (N): CB 40.219 40.219 39.096 1.123 RESID 644 (N): H 9.102 9.102 8.221 0.881 RESID 645 (S): N 111.225 111.225 114.545 -3.320 RESID 645 (S): HA 3.632 3.632 4.748 -1.116 RESID 645 (S): C 171.965 171.965 174.451 -2.486 RESID 645 (S): CA 56.522 56.522 57.296 -0.774 RESID 645 (S): CB 64.968 64.968 65.776 -0.808 RESID 645 (S): H 6.865 6.865 7.449 -0.584 RESID 646 (R): N 121.944 121.944 126.394 -4.450 RESID 646 (R): HA 3.186 3.186 4.213 -1.027 RESID 646 (R): C 177.709 177.709 178.087 -0.378 RESID 646 (R): CA 59.031 59.031 60.038 -1.007 RESID 646 (R): CB 30.253 30.253 29.880 0.373 RESID 646 (R): H 8.685 8.685 8.953 -0.268 RESID 647 (D): N 116.817 116.817 118.771 -1.954 RESID 647 (D): HA 4.295 4.295 4.581 -0.286 RESID 647 (D): C 178.860 178.860 178.660 0.200 RESID 647 (D): CA 57.125 57.125 57.309 -0.184 RESID 647 (D): CB 40.289 40.289 40.570 -0.281 RESID 647 (D): H 8.119 8.119 8.466 -0.347 RESID 648 (E): N 121.231 121.231 120.114 1.117 RESID 648 (E): HA 3.990 3.990 4.113 -0.123 RESID 648 (E): C 177.064 177.064 178.787 -1.723 RESID 648 (E): CA 59.262 59.262 59.514 -0.252 RESID 648 (E): CB 30.138 30.138 29.449 0.689 RESID 648 (E): H 7.799 7.799 8.526 -0.727 RESID 649 (Y): N 122.045 122.045 121.025 1.020 RESID 649 (Y): HA 3.999 3.999 4.173 -0.174 RESID 649 (Y): C 176.140 176.140 177.867 -1.727 RESID 649 (Y): CA 60.669 60.669 59.997 0.672 RESID 649 (Y): CB 38.957 38.957 38.252 0.705 RESID 649 (Y): H 7.338 7.338 8.244 -0.906 RESID 650 (Y): N 115.581 115.581 116.731 -1.150 RESID 650 (Y): HA 3.999 3.999 4.000 -0.001 RESID 650 (Y): C 179.058 179.058 178.261 0.797 RESID 650 (Y): CA 60.493 60.493 62.632 -2.139 RESID 650 (Y): CB 37.642 37.642 38.165 -0.523 RESID 650 (Y): H 8.072 8.072 7.986 0.086 RESID 651 (H): N 118.435 118.435 119.792 -1.357 RESID 651 (H): HA 4.313 4.313 4.293 0.020 RESID 651 (H): CA 59.303 59.303 60.106 -0.803 RESID 651 (H): CB 28.256 28.256 30.333 -2.077 RESID 651 (H): H 8.311 8.311 7.922 0.389 RESID 652 (L): N 121.135 121.135 119.917 1.218 RESID 652 (L): HA 3.993 3.993 3.929 0.064 RESID 652 (L): C 180.822 180.822 179.012 1.810 RESID 652 (L): CA 57.893 57.893 58.321 -0.428 RESID 652 (L): CB 42.037 42.037 42.025 0.012 RESID 652 (L): H 9.141 9.141 8.231 0.910 RESID 653 (L): N 120.947 120.947 118.799 2.148 RESID 653 (L): HA 3.833 3.833 3.837 -0.004 RESID 653 (L): C 178.085 178.085 178.884 -0.799 RESID 653 (L): CA 58.338 58.338 58.095 0.243 RESID 653 (L): CB 41.886 41.886 41.333 0.553 RESID 653 (L): H 7.769 7.769 7.481 0.288 RESID 654 (A): N 120.863 120.863 120.962 -0.099 RESID 654 (A): HA 3.884 3.884 3.894 -0.010 RESID 654 (A): C 180.274 180.274 179.392 0.882 RESID 654 (A): CA 55.356 55.356 55.240 0.116 RESID 654 (A): CB 18.190 18.190 17.839 0.351 RESID 654 (A): H 8.111 8.111 8.088 0.023 RESID 655 (E): N 118.047 118.047 118.655 -0.608 RESID 655 (E): HA 4.018 4.018 3.895 0.123 RESID 655 (E): C 178.311 178.311 178.719 -0.408 RESID 655 (E): CA 59.079 59.079 59.515 -0.436 RESID 655 (E): CB 29.414 29.414 29.434 -0.020 RESID 655 (E): H 8.363 8.363 7.993 0.370 RESID 656 (K): N 120.122 120.122 119.204 0.918 RESID 656 (K): HA 4.050 4.050 4.106 -0.056 RESID 656 (K): C 178.388 178.388 179.430 -1.042 RESID 656 (K): CA 58.129 58.129 59.066 -0.937 RESID 656 (K): CB 31.410 31.410 32.129 -0.719 RESID 656 (K): H 7.852 7.852 7.623 0.229 RESID 657 (I): N 118.294 118.294 120.759 -2.465 RESID 657 (I): HA 3.391 3.391 3.709 -0.318 RESID 657 (I): C 177.061 177.061 177.880 -0.819 RESID 657 (I): CA 66.526 66.526 65.505 1.021 RESID 657 (I): CB 37.900 37.900 38.085 -0.185 RESID 657 (I): H 8.199 8.199 7.974 0.225 RESID 658 (Y): N 119.430 119.430 120.874 -1.444 RESID 658 (Y): HA 4.303 4.303 4.391 -0.088 RESID 658 (Y): C 177.869 177.869 177.714 0.155 RESID 658 (Y): CA 60.869 60.869 60.014 0.855 RESID 658 (Y): CB 38.205 38.205 38.274 -0.069 RESID 658 (Y): H 8.066 8.066 8.382 -0.316 RESID 659 (K): N 118.321 118.321 119.038 -0.717 RESID 659 (K): HA 3.814 3.814 3.903 -0.089 RESID 659 (K): C 180.019 180.019 179.135 0.884 RESID 659 (K): CA 59.860 59.860 58.932 0.928 RESID 659 (K): CB 32.691 32.691 31.792 0.899 RESID 659 (K): H 8.309 8.309 8.259 0.050 RESID 660 (I): N 121.103 121.103 120.297 0.806 RESID 660 (I): HA 3.586 3.586 3.640 -0.054 RESID 660 (I): C 177.404 177.404 177.856 -0.452 RESID 660 (I): CA 66.076 66.076 65.075 1.001 RESID 660 (I): CB 38.384 38.384 37.881 0.503 RESID 660 (I): H 8.546 8.546 7.875 0.671 RESID 661 (Q): N 118.093 118.093 118.996 -0.903 RESID 661 (Q): HA 3.931 3.931 3.889 0.042 RESID 661 (Q): C 179.682 179.682 178.509 1.173 RESID 661 (Q): CA 59.868 59.868 59.303 0.565 RESID 661 (Q): CB 28.061 28.061 28.508 -0.447 RESID 661 (Q): H 8.554 8.554 7.822 0.732 RESID 662 (K): N 119.532 119.532 119.430 0.102 RESID 662 (K): HA 3.961 3.961 3.824 0.137 RESID 662 (K): C 178.745 178.745 178.982 -0.237 RESID 662 (K): CA 58.521 58.521 60.065 -1.544 RESID 662 (K): CB 31.622 31.622 32.014 -0.392 RESID 662 (K): H 8.110 8.110 8.174 -0.064 RESID 663 (E): N 121.313 121.313 119.970 1.343 RESID 663 (E): HA 4.021 4.021 4.032 -0.011 RESID 663 (E): C 179.429 179.429 179.101 0.328 RESID 663 (E): CA 59.493 59.493 59.253 0.240 RESID 663 (E): CB 29.164 29.164 29.378 -0.214 RESID 663 (E): H 8.011 8.011 7.907 0.104 RESID 664 (L): N 119.460 119.460 119.625 -0.165 RESID 664 (L): HA 3.918 3.918 3.943 -0.025 RESID 664 (L): C 178.785 178.785 178.945 -0.160 RESID 664 (L): CA 58.174 58.174 57.940 0.234 RESID 664 (L): CB 41.905 41.905 41.545 0.360 RESID 664 (L): H 8.342 8.342 8.458 -0.116 RESID 665 (E): N 118.822 118.822 119.688 -0.866 RESID 665 (E): HA 3.973 3.973 3.902 0.071 RESID 665 (E): C 179.161 179.161 179.026 0.135 RESID 665 (E): CA 58.815 58.815 59.754 -0.939 RESID 665 (E): CB 29.133 29.133 29.502 -0.369 RESID 665 (E): H 8.018 8.018 7.950 0.068 RESID 666 (E): N 118.722 118.722 119.032 -0.310 RESID 666 (E): HA 3.972 3.972 4.043 -0.071 RESID 666 (E): C 179.536 179.536 179.256 0.280 RESID 666 (E): CA 58.910 58.910 59.058 -0.148 RESID 666 (E): CB 28.881 28.881 29.260 -0.379 RESID 666 (E): H 8.014 8.014 8.253 -0.239 RESID 667 (K): N 119.177 119.177 119.339 -0.162 RESID 667 (K): HA 4.141 4.141 3.971 0.170 RESID 667 (K): C 179.425 179.425 179.093 0.332 RESID 667 (K): CA 57.383 57.383 59.474 -2.091 RESID 667 (K): CB 32.005 32.005 32.453 -0.448 RESID 667 (K): H 8.056 8.056 8.131 -0.075 RESID 668 (R): N 119.491 119.491 116.080 3.411 RESID 668 (R): HA 3.959 3.959 4.212 -0.253 RESID 668 (R): C 178.260 178.260 178.767 -0.507 RESID 668 (R): CA 58.964 58.964 57.805 1.159 RESID 668 (R): CB 30.211 30.211 30.006 0.204 RESID 668 (R): H 8.218 8.218 7.520 0.698 RESID 669 (R): N 117.972 117.972 119.492 -1.520 RESID 669 (R): HA 4.170 4.170 4.267 -0.097 RESID 669 (R): C 177.325 177.325 177.540 -0.215 RESID 669 (R): CA 57.551 57.551 58.333 -0.782 RESID 669 (R): CB 30.109 30.109 30.408 -0.299 RESID 669 (R): H 7.793 7.793 7.976 -0.183 RESID 670 (S): N 114.336 114.336 113.491 0.845 RESID 670 (S): HA 4.410 4.410 4.498 -0.088 RESID 670 (S): C 174.266 174.266 174.021 0.245 RESID 670 (S): CA 58.946 58.946 57.271 1.675 RESID 670 (S): CB 63.814 63.814 63.259 0.555 RESID 670 (S): H 7.794 7.794 8.067 -0.273 RESID 671 (R): N 122.062 122.062 121.761 0.301 RESID 671 (R): HA 4.347 4.347 4.082 0.265 RESID 671 (R): C 175.272 175.272 175.696 -0.424 RESID 671 (R): CA 56.121 56.121 56.905 -0.784 RESID 671 (R): CB 30.507 30.507 29.706 0.801 RESID 671 (R): H 7.740 7.740 7.210 0.530 N HA C CA CB H RESID 588 (R): 4.057 0.308 -0.525 -0.984 0.939 -0.064 RESID 589 (K): 1.474 0.527 2.414 -0.326 2.031 0.384 RESID 590 (G): 4.337 ----- 2.658 3.216 ----- 1.486 RESID 591 (W): 1.405 -0.067 1.491 0.507 -1.294 1.289 RESID 592 (H): 2.515 -1.047 ----- -0.317 -1.752 -1.352 RESID 593 (E): -3.119 0.005 -0.050 -0.545 0.157 -0.550 RESID 594 (H): -1.518 0.263 ----- -0.728 0.838 -0.414 RESID 595 (V): 0.961 0.145 -0.571 0.945 -0.927 -0.089 RESID 596 (T): -3.681 -0.099 -0.248 -1.111 -0.209 -0.784 RESID 597 (Q): -5.054 -0.270 0.546 -0.679 -0.677 0.063 RESID 598 (D): -2.261 -0.069 -0.248 -0.750 -0.154 0.540 RESID 599 (L): 3.082 0.212 0.663 0.558 -0.228 -0.302 RESID 600 (R): 0.070 0.269 0.076 0.582 0.214 0.059 RESID 601 (S): -2.175 -0.096 1.304 -0.241 -0.501 -0.079 RESID 602 (H): -1.346 0.218 ----- -1.113 -1.970 -0.033 RESID 603 (L): 3.332 -0.004 0.363 0.217 -1.345 0.607 RESID 604 (V): 0.729 -0.130 -0.194 1.542 0.949 0.739 RESID 605 (H): -1.805 0.191 ----- -1.137 -1.712 0.045 RESID 606 (K): -0.213 0.252 -0.092 -0.251 ----- 0.438 RESID 607 (L): 0.173 -0.061 -0.864 0.931 0.468 0.320 RESID 608 (V): -1.290 -0.108 -0.913 1.073 0.091 -0.149 RESID 609 (Q): -2.848 -0.245 -0.393 -0.419 0.183 -0.468 RESID 610 (A): -1.506 -0.165 -0.462 -0.733 0.557 -0.031 RESID 611 (I): 0.180 -0.396 -2.320 0.141 0.009 0.042 RESID 612 (F): -3.303 0.083 -1.870 -3.086 -1.188 0.100 RESID 613 (P): ----- 0.202 1.682 0.891 0.374 ----- RESID 614 (T): -3.844 0.142 -0.772 -0.791 1.402 0.701 RESID 615 (P): ----- -0.418 0.591 0.512 0.820 ----- RESID 616 (D): 0.043 0.138 -2.694 -0.354 -2.863 0.482 RESID 617 (P): ----- -0.142 1.973 1.138 -0.066 ----- RESID 618 (A): -1.591 -0.245 0.568 0.990 -0.713 0.066 RESID 619 (A): 0.004 0.203 -0.665 -0.028 0.162 -0.886 RESID 620 (L): -2.970 -0.181 0.777 0.300 0.863 -0.668 RESID 621 (K): -0.325 0.024 0.133 0.477 0.751 -0.228 RESID 622 (D): 2.151 -0.138 1.440 0.156 1.000 -0.093 RESID 623 (R): 3.934 -0.125 -0.437 0.429 -0.442 0.335 RESID 624 (R): -0.492 -0.462 0.010 -0.334 -1.941 0.946 RESID 625 (M): 1.182 0.452 0.781 -1.381 -1.004 0.201 RESID 626 (E): -1.306 0.186 0.616 -0.560 -0.298 -0.419 RESID 627 (N): -0.608 0.049 -0.425 -0.190 -0.864 -0.288 RESID 628 (L): 4.642 -0.014 -0.251 0.967 0.344 0.321 RESID 629 (V): 0.151 -0.033 -0.537 0.378 0.393 0.659 RESID 630 (A): -2.076 0.025 1.643 0.197 0.087 -0.296 RESID 631 (Y): 0.706 0.202 0.291 0.365 0.014 -0.259 RESID 632 (A): 1.077 -0.150 -0.659 0.034 1.739 0.295 RESID 633 (K): -2.764 0.093 0.838 0.889 0.870 0.558 RESID 634 (K): 3.967 0.071 -0.355 -0.258 -0.494 -0.155 RESID 635 (V): -0.336 0.192 0.936 -0.390 0.719 -0.043 RESID 636 (E): -0.270 -0.129 -0.550 1.983 -0.458 -0.090 RESID 637 (G): -0.744 ----- 0.637 0.417 ----- 0.021 RESID 638 (D): -0.060 0.149 1.388 0.120 -1.084 0.294 RESID 639 (M): 2.352 0.191 -0.598 1.301 0.929 -0.450 RESID 640 (Y): 1.084 0.556 0.872 0.535 1.436 1.080 RESID 641 (E): -2.094 0.467 -0.764 -1.526 0.693 0.448 RESID 642 (S): -2.069 0.121 -1.187 -0.369 1.206 0.472 RESID 643 (A): -0.311 0.070 1.188 -0.366 2.875 -0.231 RESID 644 (N): 1.575 0.708 -0.831 -0.630 1.123 0.881 RESID 645 (S): -3.320 -1.116 -2.486 -0.774 -0.808 -0.584 RESID 646 (R): -4.450 -1.027 -0.378 -1.007 0.373 -0.268 RESID 647 (D): -1.954 -0.286 0.200 -0.184 -0.281 -0.347 RESID 648 (E): 1.117 -0.123 -1.723 -0.252 0.689 -0.727 RESID 649 (Y): 1.020 -0.174 -1.727 0.672 0.705 -0.906 RESID 650 (Y): -1.150 -0.001 0.797 -2.139 -0.523 0.086 RESID 651 (H): -1.357 0.020 ----- -0.803 -2.077 0.389 RESID 652 (L): 1.218 0.064 1.810 -0.428 0.012 0.910 RESID 653 (L): 2.148 -0.004 -0.799 0.243 0.553 0.288 RESID 654 (A): -0.099 -0.010 0.882 0.116 0.351 0.023 RESID 655 (E): -0.608 0.123 -0.408 -0.436 -0.020 0.370 RESID 656 (K): 0.918 -0.056 -1.042 -0.937 -0.719 0.229 RESID 657 (I): -2.465 -0.318 -0.819 1.021 -0.185 0.225 RESID 658 (Y): -1.444 -0.088 0.155 0.855 -0.069 -0.316 RESID 659 (K): -0.717 -0.089 0.884 0.928 0.899 0.050 RESID 660 (I): 0.806 -0.054 -0.452 1.001 0.503 0.671 RESID 661 (Q): -0.903 0.042 1.173 0.565 -0.447 0.732 RESID 662 (K): 0.102 0.137 -0.237 -1.544 -0.392 -0.064 RESID 663 (E): 1.343 -0.011 0.328 0.240 -0.214 0.104 RESID 664 (L): -0.165 -0.025 -0.160 0.234 0.360 -0.116 RESID 665 (E): -0.866 0.071 0.135 -0.939 -0.369 0.068 RESID 666 (E): -0.310 -0.071 0.280 -0.148 -0.379 -0.239 RESID 667 (K): -0.162 0.170 0.332 -2.091 -0.448 -0.075 RESID 668 (R): 3.411 -0.253 -0.507 1.159 0.204 0.698 RESID 669 (R): -1.520 -0.097 -0.215 -0.782 -0.299 -0.183 RESID 670 (S): 0.845 -0.088 0.245 1.675 0.555 -0.273 RESID 671 (R): 0.301 0.265 -0.424 -0.784 0.801 0.530 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 82 Average Difference: 0.180 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 87 Average Difference: 0.017 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 80 Average Difference: -0.021 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 85 Average Difference: 0.010 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 82 Average Difference: -0.005 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 82 Average Difference: -0.082 +/- 0.505 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.069 0.683 RESID 587 (V): HA 4.098 4.098 4.483 -0.385 RESID 587 (V): C 176.340 176.340 176.087 0.253 RESID 587 (V): CA 62.229 62.229 61.387 0.842 RESID 587 (V): CB 32.782 32.782 33.350 -0.568 RESID 587 (V): H 8.027 8.027 7.624 0.403 RESID 588 (R): N 125.669 125.669 122.651 3.018 RESID 588 (R): HA 4.322 4.322 4.223 0.099 RESID 588 (R): C 176.109 176.109 176.671 -0.562 RESID 588 (R): CA 56.167 56.167 56.896 -0.729 RESID 588 (R): CB 30.651 30.651 30.438 0.213 RESID 588 (R): H 8.528 8.528 8.532 -0.004 RESID 589 (K): N 121.018 121.018 121.556 -0.538 RESID 589 (K): HA 4.186 4.186 4.212 -0.026 RESID 589 (K): C 177.598 177.598 174.822 2.776 RESID 589 (K): CA 54.923 54.923 55.660 -0.737 RESID 589 (K): CB 32.589 32.589 32.147 0.442 RESID 589 (K): H 8.116 8.116 7.699 0.416 RESID 590 (G): N 112.531 112.531 114.301 -1.770 RESID 590 (G): C 176.465 176.465 173.619 2.846 RESID 590 (G): CA 47.196 47.196 45.097 2.099 RESID 590 (G): H 8.669 8.669 8.263 0.406 RESID 591 (W): N 119.435 119.435 119.993 -0.558 RESID 591 (W): HA 4.505 4.505 4.504 0.001 RESID 591 (W): C 178.177 178.177 175.950 2.227 RESID 591 (W): CA 58.128 58.128 57.663 0.465 RESID 591 (W): CB 27.754 27.754 29.195 -1.441 RESID 591 (W): H 8.026 8.026 7.120 0.906 RESID 592 (H): N 119.340 119.340 116.814 2.526 RESID 592 (H): HA 3.501 3.501 4.618 -1.117 RESID 592 (H): CA 56.278 56.278 56.625 -0.347 RESID 592 (H): CB 28.484 28.484 30.279 -1.795 RESID 592 (H): H 7.165 7.165 8.608 -1.443 RESID 593 (E): N 116.536 116.536 119.982 -3.446 RESID 593 (E): HA 3.980 3.980 4.115 -0.135 RESID 593 (E): C 176.675 176.675 177.180 -0.505 RESID 593 (E): CA 58.108 58.108 58.542 -0.434 RESID 593 (E): CB 29.180 29.180 28.433 0.747 RESID 593 (E): H 7.726 7.726 8.635 -0.909 RESID 594 (H): N 112.885 112.885 115.207 -2.322 RESID 594 (H): HA 4.950 4.950 4.727 0.223 RESID 594 (H): CA 54.264 54.264 55.398 -1.134 RESID 594 (H): CB 29.182 29.182 28.770 0.412 RESID 594 (H): H 7.530 7.530 8.449 -0.919 RESID 595 (V): N 120.678 120.678 120.144 0.534 RESID 595 (V): HA 4.500 4.500 4.368 0.132 RESID 595 (V): C 174.593 174.593 175.588 -0.995 RESID 595 (V): CA 62.043 62.043 61.189 0.854 RESID 595 (V): CB 33.362 33.362 34.651 -1.290 RESID 595 (V): H 7.492 7.492 7.696 -0.204 RESID 596 (T): N 115.525 115.525 120.226 -4.701 RESID 596 (T): HA 4.494 4.494 4.563 -0.069 RESID 596 (T): C 175.419 175.419 175.616 -0.197 RESID 596 (T): CA 60.001 60.001 60.433 -0.432 RESID 596 (T): CB 71.072 71.072 71.088 -0.016 RESID 596 (T): H 7.583 7.583 8.607 -1.024 RESID 597 (Q): N 120.346 120.346 124.360 -4.014 RESID 597 (Q): HA 3.818 3.818 4.059 -0.241 RESID 597 (Q): C 178.079 178.079 177.414 0.665 RESID 597 (Q): CA 58.754 58.754 59.537 -0.783 RESID 597 (Q): CB 28.012 28.012 28.564 -0.552 RESID 597 (Q): H 8.929 8.929 8.867 0.062 RESID 598 (D): N 117.842 117.842 120.200 -2.358 RESID 598 (D): HA 4.340 4.340 4.361 -0.021 RESID 598 (D): C 178.494 178.494 178.698 -0.204 RESID 598 (D): CA 56.893 56.893 57.573 -0.680 RESID 598 (D): CB 40.534 40.534 40.603 -0.070 RESID 598 (D): H 8.382 8.382 7.807 0.575 RESID 599 (L): N 123.174 123.174 119.878 3.296 RESID 599 (L): HA 4.243 4.243 4.014 0.229 RESID 599 (L): C 179.129 179.129 178.409 0.720 RESID 599 (L): CA 58.443 58.443 57.731 0.712 RESID 599 (L): CB 41.634 41.634 41.792 -0.158 RESID 599 (L): H 7.671 7.671 8.082 -0.411 RESID 600 (R): N 118.132 118.132 118.505 -0.373 RESID 600 (R): HA 4.322 4.322 4.097 0.225 RESID 600 (R): C 179.103 179.103 179.109 -0.006 RESID 600 (R): CA 60.396 60.396 59.540 0.856 RESID 600 (R): CB 30.520 30.520 30.239 0.281 RESID 600 (R): H 7.768 7.768 7.595 0.173 RESID 601 (S): N 112.865 112.865 114.712 -1.847 RESID 601 (S): HA 4.134 4.134 4.173 -0.039 RESID 601 (S): C 177.665 177.665 176.224 1.441 RESID 601 (S): CA 61.534 61.534 61.522 0.012 RESID 601 (S): CB 62.758 62.758 63.205 -0.446 RESID 601 (S): H 8.501 8.501 8.278 0.223 RESID 602 (H): N 121.543 121.543 122.872 -1.329 RESID 602 (H): HA 4.493 4.493 4.078 0.415 RESID 602 (H): CA 58.909 58.909 59.599 -0.690 RESID 602 (H): CB 28.089 28.089 30.025 -1.936 RESID 602 (H): H 8.098 8.098 8.042 0.056 RESID 603 (L): N 122.394 122.394 118.625 3.769 RESID 603 (L): HA 4.028 4.028 3.959 0.069 RESID 603 (L): C 179.275 179.275 178.725 0.550 RESID 603 (L): CA 58.097 58.097 57.934 0.164 RESID 603 (L): CB 40.222 40.222 41.514 -1.292 RESID 603 (L): H 8.293 8.293 7.888 0.405 RESID 604 (V): N 120.325 120.325 118.147 2.178 RESID 604 (V): HA 3.428 3.428 3.552 -0.124 RESID 604 (V): C 178.026 178.026 177.913 0.113 RESID 604 (V): CA 67.892 67.892 66.939 0.953 RESID 604 (V): CB 31.603 31.603 31.422 0.182 RESID 604 (V): H 8.409 8.409 7.341 1.068 RESID 605 (H): N 116.275 116.275 117.975 -1.700 RESID 605 (H): HA 4.252 4.252 4.186 0.066 RESID 605 (H): CA 59.091 59.091 59.458 -0.367 RESID 605 (H): CB 27.880 27.880 29.510 -1.630 RESID 605 (H): H 7.908 7.908 7.657 0.251 RESID 606 (K): N 119.506 119.506 119.694 -0.188 RESID 606 (K): HA 4.273 4.273 4.034 0.239 RESID 606 (K): C 178.947 178.947 178.996 -0.049 RESID 606 (K): CA 58.804 58.804 58.929 -0.125 RESID 606 (K): H 8.092 8.092 7.614 0.478 RESID 607 (L): N 121.321 121.321 121.071 0.250 RESID 607 (L): HA 3.958 3.958 4.003 -0.045 RESID 607 (L): C 177.899 177.899 178.628 -0.729 RESID 607 (L): CA 58.826 58.826 57.927 0.899 RESID 607 (L): CB 42.523 42.523 42.069 0.454 RESID 607 (L): H 7.994 7.994 7.666 0.328 RESID 608 (V): N 118.191 118.191 119.043 -0.852 RESID 608 (V): HA 3.347 3.347 3.611 -0.264 RESID 608 (V): C 177.033 177.033 178.604 -1.571 RESID 608 (V): CA 67.943 67.943 66.281 1.662 RESID 608 (V): CB 31.652 31.652 30.894 0.758 RESID 608 (V): H 8.036 8.036 7.999 0.037 RESID 609 (Q): N 116.772 116.772 117.840 -1.068 RESID 609 (Q): HA 3.888 3.888 4.201 -0.313 RESID 609 (Q): C 176.992 176.992 177.701 -0.709 RESID 609 (Q): CA 58.108 58.108 57.853 0.255 RESID 609 (Q): CB 29.153 29.153 28.171 0.982 RESID 609 (Q): H 8.108 8.108 8.602 -0.494 RESID 610 (A): N 119.316 119.316 120.247 -0.931 RESID 610 (A): HA 4.033 4.033 4.191 -0.158 RESID 610 (A): C 178.498 178.498 178.583 -0.085 RESID 610 (A): CA 53.778 53.778 54.404 -0.626 RESID 610 (A): CB 19.392 19.392 18.621 0.771 RESID 610 (A): H 7.756 7.756 7.848 -0.092 RESID 611 (I): N 115.839 115.839 116.101 -0.262 RESID 611 (I): HA 3.675 3.675 4.053 -0.378 RESID 611 (I): C 174.299 174.299 176.669 -2.370 RESID 611 (I): CA 63.725 63.725 63.468 0.257 RESID 611 (I): CB 39.306 39.306 39.007 0.299 RESID 611 (I): H 7.498 7.498 7.451 0.047 RESID 612 (F): N 116.531 116.531 119.477 -2.946 RESID 612 (F): HA 5.096 5.096 5.006 0.090 RESID 612 (F): C 171.610 171.610 173.412 -1.802 RESID 612 (F): CA 51.716 51.716 54.768 -3.052 RESID 612 (F): CB 39.682 39.682 41.057 -1.375 RESID 612 (F): H 8.235 8.235 7.963 0.272 RESID 613 (P): HA 4.573 4.573 4.373 0.200 RESID 613 (P): C 178.269 178.269 176.155 2.114 RESID 613 (P): CA 64.778 64.778 63.791 0.987 RESID 613 (P): CB 32.444 32.444 32.114 0.330 RESID 614 (T): N 109.561 109.561 113.250 -3.689 RESID 614 (T): HA 4.470 4.470 4.437 0.033 RESID 614 (T): C 172.048 172.048 172.548 -0.500 RESID 614 (T): CA 58.106 58.106 58.552 -0.446 RESID 614 (T): CB 69.549 69.549 68.534 1.015 RESID 614 (T): H 8.025 8.025 7.244 0.781 RESID 615 (P): HA 3.990 3.990 4.450 -0.460 RESID 615 (P): C 176.462 176.462 175.880 0.582 RESID 615 (P): CA 62.692 62.692 62.259 0.433 RESID 615 (P): CB 31.302 31.302 30.747 0.555 RESID 616 (D): N 122.743 122.743 125.116 -2.373 RESID 616 (D): HA 4.753 4.753 4.676 0.077 RESID 616 (D): C 174.226 174.226 176.965 -2.739 RESID 616 (D): CA 51.858 51.858 51.678 0.180 RESID 616 (D): CB 39.930 39.930 42.854 -2.924 RESID 616 (D): H 8.145 8.145 7.720 0.425 RESID 617 (P): HA 4.110 4.110 4.260 -0.150 RESID 617 (P): C 178.885 178.885 176.726 2.159 RESID 617 (P): CA 66.015 66.015 64.647 1.368 RESID 617 (P): CB 31.934 31.934 32.017 -0.083 RESID 618 (A): N 118.548 118.548 119.793 -1.245 RESID 618 (A): HA 4.083 4.083 4.337 -0.254 RESID 618 (A): C 180.518 180.518 179.839 0.679 RESID 618 (A): CA 54.722 54.722 53.457 1.265 RESID 618 (A): CB 18.191 18.191 19.227 -1.036 RESID 618 (A): H 8.093 8.093 7.906 0.187 RESID 619 (A): N 122.623 122.623 122.772 -0.149 RESID 619 (A): HA 4.325 4.325 4.112 0.213 RESID 619 (A): C 179.318 179.318 179.929 -0.611 RESID 619 (A): CA 54.685 54.685 54.764 -0.079 RESID 619 (A): CB 18.655 18.655 18.339 0.316 RESID 619 (A): H 8.039 8.039 9.176 -1.137 RESID 620 (L): N 114.041 114.041 116.655 -2.614 RESID 620 (L): HA 4.047 4.047 4.165 -0.118 RESID 620 (L): C 178.288 178.288 177.362 0.926 RESID 620 (L): CA 57.139 57.139 56.768 0.371 RESID 620 (L): CB 42.147 42.147 41.187 0.960 RESID 620 (L): H 7.606 7.606 7.925 -0.319 RESID 621 (K): N 115.255 115.255 115.511 -0.256 RESID 621 (K): HA 4.337 4.337 4.304 0.033 RESID 621 (K): C 175.867 175.867 175.594 0.273 RESID 621 (K): CA 55.453 55.453 55.566 -0.113 RESID 621 (K): CB 32.881 32.881 33.009 -0.128 RESID 621 (K): H 7.272 7.272 7.561 -0.289 RESID 622 (D): N 123.382 123.382 120.308 3.074 RESID 622 (D): HA 4.493 4.493 4.638 -0.145 RESID 622 (D): C 178.117 178.117 177.120 0.997 RESID 622 (D): CA 53.884 53.884 53.173 0.710 RESID 622 (D): CB 43.987 43.987 42.910 1.077 RESID 622 (D): H 7.454 7.454 7.791 -0.337 RESID 623 (R): N 130.356 130.356 126.202 4.154 RESID 623 (R): HA 4.087 4.087 4.185 -0.098 RESID 623 (R): C 178.321 178.321 178.567 -0.246 RESID 623 (R): CA 58.789 58.789 58.587 0.202 RESID 623 (R): CB 29.511 29.511 29.851 -0.340 RESID 623 (R): H 9.107 9.107 8.772 0.335 RESID 624 (R): N 119.125 119.125 119.499 -0.374 RESID 624 (R): HA 3.834 3.834 4.016 -0.182 RESID 624 (R): C 178.521 178.521 178.336 0.185 RESID 624 (R): CA 58.679 58.679 59.227 -0.548 RESID 624 (R): CB 28.099 28.099 29.838 -1.739 RESID 624 (R): H 9.582 9.582 8.038 1.544 RESID 625 (M): N 120.202 120.202 118.885 1.317 RESID 625 (M): HA 4.527 4.527 4.177 0.350 RESID 625 (M): C 178.749 178.749 178.006 0.743 RESID 625 (M): CA 56.796 56.796 58.021 -1.225 RESID 625 (M): CB 30.890 30.890 32.131 -1.241 RESID 625 (M): H 7.953 7.953 7.840 0.113 RESID 626 (E): N 117.897 117.897 119.870 -1.973 RESID 626 (E): HA 4.060 4.060 3.877 0.183 RESID 626 (E): C 179.640 179.640 179.113 0.527 RESID 626 (E): CA 58.980 58.980 59.719 -0.739 RESID 626 (E): CB 28.532 28.532 29.120 -0.588 RESID 626 (E): H 7.431 7.431 7.833 -0.402 RESID 627 (N): N 117.950 117.950 118.535 -0.585 RESID 627 (N): HA 4.489 4.489 4.447 0.042 RESID 627 (N): C 177.540 177.540 178.024 -0.484 RESID 627 (N): CA 55.798 55.798 56.095 -0.297 RESID 627 (N): CB 37.504 37.504 38.625 -1.121 RESID 627 (N): H 7.442 7.442 8.227 -0.785 RESID 628 (L): N 124.396 124.396 119.774 4.622 RESID 628 (L): HA 4.189 4.189 4.244 -0.055 RESID 628 (L): C 177.838 177.838 178.418 -0.580 RESID 628 (L): CA 59.342 59.342 58.319 1.023 RESID 628 (L): CB 41.701 41.701 41.472 0.229 RESID 628 (L): H 7.873 7.873 7.499 0.374 RESID 629 (V): N 120.503 120.503 120.206 0.297 RESID 629 (V): HA 3.483 3.483 3.580 -0.097 RESID 629 (V): C 177.552 177.552 177.753 -0.201 RESID 629 (V): CA 67.225 67.225 66.838 0.387 RESID 629 (V): CB 31.687 31.687 31.088 0.599 RESID 629 (V): H 8.246 8.246 7.860 0.386 RESID 630 (A): N 120.687 120.687 122.995 -2.308 RESID 630 (A): HA 4.032 4.032 3.923 0.109 RESID 630 (A): C 180.849 180.849 178.858 1.991 RESID 630 (A): CA 55.414 55.414 55.273 0.141 RESID 630 (A): CB 18.092 18.092 18.377 -0.285 RESID 630 (A): H 8.159 8.159 8.728 -0.569 RESID 631 (Y): N 121.083 121.083 120.388 0.695 RESID 631 (Y): HA 4.239 4.239 4.017 0.222 RESID 631 (Y): C 177.591 177.591 177.214 0.377 RESID 631 (Y): CA 61.311 61.311 60.876 0.435 RESID 631 (Y): CB 38.219 38.219 38.129 0.090 RESID 631 (Y): H 8.102 8.102 8.184 -0.082 RESID 632 (A): N 122.444 122.444 121.052 1.392 RESID 632 (A): HA 3.682 3.682 3.735 -0.053 RESID 632 (A): C 179.014 179.014 179.546 -0.532 RESID 632 (A): CA 55.342 55.342 55.117 0.225 RESID 632 (A): CB 19.824 19.824 18.096 1.728 RESID 632 (A): H 8.292 8.292 7.707 0.585 RESID 633 (K): N 115.912 115.912 118.639 -2.727 RESID 633 (K): HA 4.010 4.010 4.213 -0.203 RESID 633 (K): C 180.004 180.004 179.483 0.521 RESID 633 (K): CA 59.704 59.704 58.494 1.210 RESID 633 (K): CB 32.667 32.667 31.766 0.901 RESID 633 (K): H 8.548 8.548 7.862 0.686 RESID 634 (K): N 123.870 123.870 119.596 4.274 RESID 634 (K): HA 4.012 4.012 4.013 -0.001 RESID 634 (K): C 178.603 178.603 178.955 -0.352 RESID 634 (K): CA 59.102 59.102 59.025 0.077 RESID 634 (K): CB 31.789 31.789 32.011 -0.223 RESID 634 (K): H 7.943 7.943 8.209 -0.266 RESID 635 (V): N 119.215 119.215 119.160 0.055 RESID 635 (V): HA 3.676 3.676 3.480 0.196 RESID 635 (V): C 178.574 178.574 177.372 1.202 RESID 635 (V): CA 66.100 66.100 66.527 -0.427 RESID 635 (V): CB 31.611 31.611 30.807 0.804 RESID 635 (V): H 8.165 8.165 8.030 0.135 RESID 636 (E): N 120.094 120.094 119.797 0.297 RESID 636 (E): HA 3.862 3.862 4.018 -0.156 RESID 636 (E): C 178.666 178.666 179.207 -0.541 RESID 636 (E): CA 61.689 61.689 59.698 1.991 RESID 636 (E): CB 28.719 28.719 28.865 -0.146 RESID 636 (E): H 8.331 8.331 8.386 -0.055 RESID 637 (G): N 106.839 106.839 108.350 -1.511 RESID 637 (G): C 176.614 176.614 175.794 0.820 RESID 637 (G): CA 47.337 47.337 46.771 0.566 RESID 637 (G): H 8.145 8.145 7.787 0.358 RESID 638 (D): N 122.731 122.731 123.121 -0.390 RESID 638 (D): HA 4.543 4.543 4.414 0.129 RESID 638 (D): C 180.109 180.109 179.050 1.059 RESID 638 (D): CA 56.894 56.894 56.953 -0.059 RESID 638 (D): CB 40.088 40.088 41.136 -1.048 RESID 638 (D): H 8.338 8.338 8.040 0.298 RESID 639 (M): N 121.055 121.055 118.706 2.349 RESID 639 (M): HA 4.389 4.389 4.178 0.211 RESID 639 (M): C 177.737 177.737 178.075 -0.338 RESID 639 (M): CA 58.675 58.675 56.605 2.070 RESID 639 (M): CB 32.530 32.530 31.137 1.393 RESID 639 (M): H 8.193 8.193 8.722 -0.529 RESID 640 (Y): N 121.235 121.235 120.519 0.716 RESID 640 (Y): HA 4.298 4.298 3.701 0.597 RESID 640 (Y): C 178.311 178.311 177.271 1.040 RESID 640 (Y): CA 61.907 61.907 61.057 0.850 RESID 640 (Y): CB 38.950 38.950 37.424 1.526 RESID 640 (Y): H 9.328 9.328 8.309 1.019 RESID 641 (E): N 115.098 115.098 117.969 -2.871 RESID 641 (E): HA 4.366 4.366 3.807 0.559 RESID 641 (E): C 178.006 178.006 178.863 -0.857 RESID 641 (E): CA 57.446 57.446 59.336 -1.890 RESID 641 (E): CB 29.702 29.702 28.946 0.756 RESID 641 (E): H 8.079 8.079 7.682 0.397 RESID 642 (S): N 112.869 112.869 115.317 -2.448 RESID 642 (S): HA 4.394 4.394 4.179 0.215 RESID 642 (S): C 175.251 175.251 176.366 -1.115 RESID 642 (S): CA 60.175 60.175 60.590 -0.415 RESID 642 (S): CB 64.388 64.388 63.049 1.339 RESID 642 (S): H 7.968 7.968 7.609 0.359 RESID 643 (A): N 123.763 123.763 122.904 0.859 RESID 643 (A): HA 4.227 4.227 4.094 0.133 RESID 643 (A): C 177.897 177.897 176.377 1.520 RESID 643 (A): CA 52.599 52.599 52.531 0.068 RESID 643 (A): CB 19.692 19.692 17.150 2.542 RESID 643 (A): H 8.096 8.096 8.357 -0.261 RESID 644 (N): N 117.176 117.176 116.704 0.472 RESID 644 (N): HA 5.110 5.110 4.478 0.632 RESID 644 (N): C 173.978 173.978 174.336 -0.358 RESID 644 (N): CA 53.354 53.354 53.452 -0.098 RESID 644 (N): CB 40.219 40.219 39.165 1.054 RESID 644 (N): H 9.102 9.102 8.042 1.060 RESID 645 (S): N 111.225 111.225 110.923 0.302 RESID 645 (S): HA 3.632 3.632 5.031 -1.399 RESID 645 (S): C 171.965 171.965 174.612 -2.647 RESID 645 (S): CA 56.522 56.522 57.125 -0.603 RESID 645 (S): CB 64.968 64.968 66.399 -1.431 RESID 645 (S): H 6.865 6.865 7.375 -0.510 RESID 646 (R): N 121.944 121.944 123.563 -1.619 RESID 646 (R): HA 3.186 3.186 4.309 -1.123 RESID 646 (R): C 177.709 177.709 178.540 -0.831 RESID 646 (R): CA 59.031 59.031 59.793 -0.762 RESID 646 (R): CB 30.253 30.253 29.797 0.456 RESID 646 (R): H 8.685 8.685 9.199 -0.514 RESID 647 (D): N 116.817 116.817 118.000 -1.183 RESID 647 (D): HA 4.295 4.295 4.553 -0.258 RESID 647 (D): C 178.860 178.860 178.561 0.299 RESID 647 (D): CA 57.125 57.125 57.838 -0.713 RESID 647 (D): CB 40.289 40.289 40.670 -0.381 RESID 647 (D): H 8.119 8.119 8.631 -0.512 RESID 648 (E): N 121.231 121.231 120.472 0.759 RESID 648 (E): HA 3.990 3.990 4.118 -0.128 RESID 648 (E): C 177.064 177.064 178.546 -1.482 RESID 648 (E): CA 59.262 59.262 59.117 0.145 RESID 648 (E): CB 30.138 30.138 29.376 0.762 RESID 648 (E): H 7.799 7.799 7.736 0.063 RESID 649 (Y): N 122.045 122.045 121.280 0.765 RESID 649 (Y): HA 3.999 3.999 4.174 -0.175 RESID 649 (Y): C 176.140 176.140 177.957 -1.817 RESID 649 (Y): CA 60.669 60.669 59.945 0.724 RESID 649 (Y): CB 38.957 38.957 38.242 0.715 RESID 649 (Y): H 7.338 7.338 8.150 -0.812 RESID 650 (Y): N 115.581 115.581 117.142 -1.561 RESID 650 (Y): HA 3.999 3.999 3.995 0.004 RESID 650 (Y): C 179.058 179.058 178.181 0.877 RESID 650 (Y): CA 60.493 60.493 62.791 -2.298 RESID 650 (Y): CB 37.642 37.642 38.048 -0.406 RESID 650 (Y): H 8.072 8.072 8.208 -0.136 RESID 651 (H): N 118.435 118.435 119.995 -1.560 RESID 651 (H): HA 4.313 4.313 4.282 0.031 RESID 651 (H): CA 59.303 59.303 60.212 -0.909 RESID 651 (H): CB 28.256 28.256 30.088 -1.832 RESID 651 (H): H 8.311 8.311 7.960 0.351 RESID 652 (L): N 121.135 121.135 119.681 1.454 RESID 652 (L): HA 3.993 3.993 4.093 -0.100 RESID 652 (L): C 180.822 180.822 179.175 1.647 RESID 652 (L): CA 57.893 57.893 58.328 -0.435 RESID 652 (L): CB 42.037 42.037 42.014 0.023 RESID 652 (L): H 9.141 9.141 8.322 0.819 RESID 653 (L): N 120.947 120.947 118.885 2.062 RESID 653 (L): HA 3.833 3.833 3.866 -0.033 RESID 653 (L): C 178.085 178.085 178.840 -0.755 RESID 653 (L): CA 58.338 58.338 58.010 0.328 RESID 653 (L): CB 41.886 41.886 41.385 0.501 RESID 653 (L): H 7.769 7.769 7.476 0.293 RESID 654 (A): N 120.863 120.863 121.241 -0.378 RESID 654 (A): HA 3.884 3.884 3.612 0.272 RESID 654 (A): C 180.274 180.274 179.002 1.272 RESID 654 (A): CA 55.356 55.356 54.982 0.374 RESID 654 (A): CB 18.190 18.190 17.693 0.497 RESID 654 (A): H 8.111 8.111 8.167 -0.056 RESID 655 (E): N 118.047 118.047 118.629 -0.582 RESID 655 (E): HA 4.018 4.018 3.987 0.031 RESID 655 (E): C 178.311 178.311 178.877 -0.566 RESID 655 (E): CA 59.079 59.079 59.663 -0.584 RESID 655 (E): CB 29.414 29.414 29.526 -0.112 RESID 655 (E): H 8.363 8.363 8.328 0.035 RESID 656 (K): N 120.122 120.122 118.939 1.183 RESID 656 (K): HA 4.050 4.050 4.077 -0.027 RESID 656 (K): C 178.388 178.388 179.236 -0.848 RESID 656 (K): CA 58.129 58.129 59.439 -1.310 RESID 656 (K): CB 31.410 31.410 32.405 -0.995 RESID 656 (K): H 7.852 7.852 7.498 0.354 RESID 657 (I): N 118.294 118.294 119.810 -1.516 RESID 657 (I): HA 3.391 3.391 3.659 -0.268 RESID 657 (I): C 177.061 177.061 178.231 -1.170 RESID 657 (I): CA 66.526 66.526 65.106 1.420 RESID 657 (I): CB 37.900 37.900 37.677 0.223 RESID 657 (I): H 8.199 8.199 7.505 0.694 RESID 658 (Y): N 119.430 119.430 118.113 1.317 RESID 658 (Y): HA 4.303 4.303 4.142 0.161 RESID 658 (Y): C 177.869 177.869 178.131 -0.262 RESID 658 (Y): CA 60.869 60.869 59.322 1.547 RESID 658 (Y): CB 38.205 38.205 37.047 1.158 RESID 658 (Y): H 8.066 8.066 7.627 0.439 RESID 659 (K): N 118.321 118.321 119.540 -1.219 RESID 659 (K): HA 3.814 3.814 4.038 -0.224 RESID 659 (K): C 180.019 180.019 179.221 0.798 RESID 659 (K): CA 59.860 59.860 58.698 1.162 RESID 659 (K): CB 32.691 32.691 31.852 0.839 RESID 659 (K): H 8.309 8.309 7.896 0.413 RESID 660 (I): N 121.103 121.103 119.594 1.509 RESID 660 (I): HA 3.586 3.586 3.700 -0.114 RESID 660 (I): C 177.404 177.404 177.532 -0.128 RESID 660 (I): CA 66.076 66.076 65.027 1.049 RESID 660 (I): CB 38.384 38.384 37.935 0.449 RESID 660 (I): H 8.546 8.546 8.364 0.182 RESID 661 (Q): N 118.093 118.093 118.319 -0.226 RESID 661 (Q): HA 3.931 3.931 3.973 -0.042 RESID 661 (Q): C 179.682 179.682 178.492 1.190 RESID 661 (Q): CA 59.868 59.868 59.330 0.538 RESID 661 (Q): CB 28.061 28.061 28.555 -0.494 RESID 661 (Q): H 8.554 8.554 7.755 0.799 RESID 662 (K): N 119.532 119.532 119.948 -0.416 RESID 662 (K): HA 3.961 3.961 4.000 -0.039 RESID 662 (K): C 178.745 178.745 179.177 -0.432 RESID 662 (K): CA 58.521 58.521 59.791 -1.270 RESID 662 (K): CB 31.622 31.622 32.193 -0.571 RESID 662 (K): H 8.110 8.110 7.584 0.526 RESID 663 (E): N 121.313 121.313 119.904 1.409 RESID 663 (E): HA 4.021 4.021 4.100 -0.079 RESID 663 (E): C 179.429 179.429 179.278 0.151 RESID 663 (E): CA 59.493 59.493 59.327 0.166 RESID 663 (E): CB 29.164 29.164 29.491 -0.327 RESID 663 (E): H 8.011 8.011 7.712 0.299 RESID 664 (L): N 119.460 119.460 119.694 -0.234 RESID 664 (L): HA 3.918 3.918 3.945 -0.027 RESID 664 (L): C 178.785 178.785 179.387 -0.602 RESID 664 (L): CA 58.174 58.174 58.091 0.083 RESID 664 (L): CB 41.905 41.905 41.612 0.293 RESID 664 (L): H 8.342 8.342 8.487 -0.145 RESID 665 (E): N 118.822 118.822 118.683 0.139 RESID 665 (E): HA 3.973 3.973 4.030 -0.057 RESID 665 (E): C 179.161 179.161 179.461 -0.300 RESID 665 (E): CA 58.815 58.815 59.184 -0.369 RESID 665 (E): CB 29.133 29.133 28.984 0.149 RESID 665 (E): H 8.018 8.018 7.974 0.044 RESID 666 (E): N 118.722 118.722 119.485 -0.763 RESID 666 (E): HA 3.972 3.972 4.039 -0.067 RESID 666 (E): C 179.536 179.536 179.485 0.051 RESID 666 (E): CA 58.910 58.910 59.185 -0.275 RESID 666 (E): CB 28.881 28.881 29.498 -0.617 RESID 666 (E): H 8.014 8.014 8.346 -0.332 RESID 667 (K): N 119.177 119.177 118.487 0.690 RESID 667 (K): HA 4.141 4.141 4.128 0.013 RESID 667 (K): C 179.425 179.425 178.609 0.816 RESID 667 (K): CA 57.383 57.383 58.282 -0.899 RESID 667 (K): CB 32.005 32.005 32.060 -0.055 RESID 667 (K): H 8.056 8.056 8.292 -0.236 RESID 668 (R): N 119.491 119.491 117.516 1.975 RESID 668 (R): HA 3.959 3.959 4.394 -0.435 RESID 668 (R): C 178.260 178.260 178.431 -0.171 RESID 668 (R): CA 58.964 58.964 58.010 0.954 RESID 668 (R): CB 30.211 30.211 29.570 0.641 RESID 668 (R): H 8.218 8.218 7.787 0.431 RESID 669 (R): N 117.972 117.972 119.690 -1.718 RESID 669 (R): HA 4.170 4.170 4.056 0.114 RESID 669 (R): C 177.325 177.325 177.841 -0.516 RESID 669 (R): CA 57.551 57.551 58.721 -1.170 RESID 669 (R): CB 30.109 30.109 30.218 -0.109 RESID 669 (R): H 7.793 7.793 7.888 -0.095 RESID 670 (S): N 114.336 114.336 112.572 1.764 RESID 670 (S): HA 4.410 4.410 4.534 -0.124 RESID 670 (S): C 174.266 174.266 175.144 -0.878 RESID 670 (S): CA 58.946 58.946 58.754 0.192 RESID 670 (S): CB 63.814 63.814 64.762 -0.948 RESID 670 (S): H 7.794 7.794 7.701 0.093 RESID 671 (R): N 122.062 122.062 125.116 -3.054 RESID 671 (R): HA 4.347 4.347 4.228 0.119 RESID 671 (R): C 175.272 175.272 175.198 0.074 RESID 671 (R): CA 56.121 56.121 56.196 -0.075 RESID 671 (R): CB 30.507 30.507 28.983 1.524 RESID 671 (R): H 7.740 7.740 7.810 -0.070 N HA C CA CB H RESID 588 (R): 3.018 0.099 -0.562 -0.729 0.213 -0.004 RESID 589 (K): -0.538 -0.026 2.776 -0.737 0.442 0.416 RESID 590 (G): -1.770 ----- 2.846 2.099 ----- 0.406 RESID 591 (W): -0.558 0.001 2.227 0.465 -1.441 0.906 RESID 592 (H): 2.526 -1.117 ----- -0.347 -1.795 -1.443 RESID 593 (E): -3.446 -0.135 -0.505 -0.434 0.747 -0.909 RESID 594 (H): -2.322 0.223 ----- -1.134 0.412 -0.919 RESID 595 (V): 0.534 0.132 -0.995 0.854 -1.290 -0.204 RESID 596 (T): -4.701 -0.069 -0.197 -0.432 -0.016 -1.024 RESID 597 (Q): -4.014 -0.241 0.665 -0.783 -0.552 0.062 RESID 598 (D): -2.358 -0.021 -0.204 -0.680 -0.070 0.575 RESID 599 (L): 3.296 0.229 0.720 0.712 -0.158 -0.411 RESID 600 (R): -0.373 0.225 -0.006 0.856 0.281 0.173 RESID 601 (S): -1.847 -0.039 1.441 0.012 -0.446 0.223 RESID 602 (H): -1.329 0.415 ----- -0.690 -1.936 0.056 RESID 603 (L): 3.769 0.069 0.550 0.164 -1.292 0.405 RESID 604 (V): 2.178 -0.124 0.113 0.953 0.182 1.068 RESID 605 (H): -1.700 0.066 ----- -0.367 -1.630 0.251 RESID 606 (K): -0.188 0.239 -0.049 -0.125 ----- 0.478 RESID 607 (L): 0.250 -0.045 -0.729 0.899 0.454 0.328 RESID 608 (V): -0.852 -0.264 -1.571 1.662 0.758 0.037 RESID 609 (Q): -1.068 -0.313 -0.709 0.255 0.982 -0.494 RESID 610 (A): -0.931 -0.158 -0.085 -0.626 0.771 -0.092 RESID 611 (I): -0.262 -0.378 -2.370 0.257 0.299 0.047 RESID 612 (F): -2.946 0.090 -1.802 -3.052 -1.375 0.272 RESID 613 (P): ----- 0.200 2.114 0.987 0.330 ----- RESID 614 (T): -3.689 0.033 -0.500 -0.446 1.015 0.781 RESID 615 (P): ----- -0.460 0.582 0.433 0.555 ----- RESID 616 (D): -2.373 0.077 -2.739 0.180 -2.924 0.425 RESID 617 (P): ----- -0.150 2.159 1.368 -0.083 ----- RESID 618 (A): -1.245 -0.254 0.679 1.265 -1.036 0.187 RESID 619 (A): -0.149 0.213 -0.611 -0.079 0.316 -1.137 RESID 620 (L): -2.614 -0.118 0.926 0.371 0.960 -0.319 RESID 621 (K): -0.256 0.033 0.273 -0.113 -0.128 -0.289 RESID 622 (D): 3.074 -0.145 0.997 0.710 1.077 -0.337 RESID 623 (R): 4.154 -0.098 -0.246 0.202 -0.340 0.335 RESID 624 (R): -0.374 -0.182 0.185 -0.548 -1.739 1.544 RESID 625 (M): 1.317 0.350 0.743 -1.225 -1.241 0.113 RESID 626 (E): -1.973 0.183 0.527 -0.739 -0.588 -0.402 RESID 627 (N): -0.585 0.042 -0.484 -0.297 -1.121 -0.785 RESID 628 (L): 4.622 -0.055 -0.580 1.023 0.229 0.374 RESID 629 (V): 0.297 -0.097 -0.201 0.387 0.599 0.386 RESID 630 (A): -2.308 0.109 1.991 0.141 -0.285 -0.569 RESID 631 (Y): 0.695 0.222 0.377 0.435 0.090 -0.082 RESID 632 (A): 1.392 -0.053 -0.532 0.225 1.728 0.585 RESID 633 (K): -2.727 -0.203 0.521 1.210 0.901 0.686 RESID 634 (K): 4.274 -0.001 -0.352 0.077 -0.223 -0.266 RESID 635 (V): 0.055 0.196 1.202 -0.427 0.804 0.135 RESID 636 (E): 0.297 -0.156 -0.541 1.991 -0.146 -0.055 RESID 637 (G): -1.511 ----- 0.820 0.566 ----- 0.358 RESID 638 (D): -0.390 0.129 1.059 -0.059 -1.048 0.298 RESID 639 (M): 2.349 0.211 -0.338 2.070 1.393 -0.529 RESID 640 (Y): 0.716 0.597 1.040 0.850 1.526 1.019 RESID 641 (E): -2.871 0.559 -0.857 -1.890 0.756 0.397 RESID 642 (S): -2.448 0.215 -1.115 -0.415 1.339 0.359 RESID 643 (A): 0.859 0.133 1.520 0.068 2.542 -0.261 RESID 644 (N): 0.472 0.632 -0.358 -0.098 1.054 1.060 RESID 645 (S): 0.302 -1.399 -2.647 -0.603 -1.431 -0.510 RESID 646 (R): -1.619 -1.123 -0.831 -0.762 0.456 -0.514 RESID 647 (D): -1.183 -0.258 0.299 -0.713 -0.381 -0.512 RESID 648 (E): 0.759 -0.128 -1.482 0.145 0.762 0.063 RESID 649 (Y): 0.765 -0.175 -1.817 0.724 0.715 -0.812 RESID 650 (Y): -1.561 0.004 0.877 -2.298 -0.406 -0.136 RESID 651 (H): -1.560 0.031 ----- -0.909 -1.832 0.351 RESID 652 (L): 1.454 -0.100 1.647 -0.435 0.023 0.819 RESID 653 (L): 2.062 -0.033 -0.755 0.328 0.501 0.293 RESID 654 (A): -0.378 0.272 1.272 0.374 0.497 -0.056 RESID 655 (E): -0.582 0.031 -0.566 -0.584 -0.112 0.035 RESID 656 (K): 1.183 -0.027 -0.848 -1.310 -0.995 0.354 RESID 657 (I): -1.516 -0.268 -1.170 1.420 0.223 0.694 RESID 658 (Y): 1.317 0.161 -0.262 1.547 1.158 0.439 RESID 659 (K): -1.219 -0.224 0.798 1.162 0.839 0.413 RESID 660 (I): 1.509 -0.114 -0.128 1.049 0.449 0.182 RESID 661 (Q): -0.226 -0.042 1.190 0.538 -0.494 0.799 RESID 662 (K): -0.416 -0.039 -0.432 -1.270 -0.571 0.526 RESID 663 (E): 1.409 -0.079 0.151 0.166 -0.327 0.299 RESID 664 (L): -0.234 -0.027 -0.602 0.083 0.293 -0.145 RESID 665 (E): 0.139 -0.057 -0.300 -0.369 0.149 0.044 RESID 666 (E): -0.763 -0.067 0.051 -0.275 -0.617 -0.332 RESID 667 (K): 0.690 0.013 0.816 -0.899 -0.055 -0.236 RESID 668 (R): 1.975 -0.435 -0.171 0.954 0.641 0.431 RESID 669 (R): -1.718 0.114 -0.516 -1.170 -0.109 -0.095 RESID 670 (S): 1.764 -0.124 -0.878 0.192 -0.948 0.093 RESID 671 (R): -3.054 0.119 0.074 -0.075 1.524 -0.070 DATA CS_STAT_INFO N RMS: 1.971 ppm Count: 82 Average Difference: 0.202 +/- 1.973 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 87 Average Difference: 0.036 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 80 Average Difference: -0.048 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 85 Average Difference: -0.060 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 82 Average Difference: 0.009 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 82 Average Difference: -0.086 +/- 0.535 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.815 -0.063 RESID 587 (V): HA 4.098 4.098 4.638 -0.540 RESID 587 (V): C 176.340 176.340 176.244 0.096 RESID 587 (V): CA 62.229 62.229 61.555 0.674 RESID 587 (V): CB 32.782 32.782 33.908 -1.126 RESID 587 (V): H 8.027 8.027 8.688 -0.661 RESID 588 (R): N 125.669 125.669 121.554 4.115 RESID 588 (R): HA 4.322 4.322 4.314 0.008 RESID 588 (R): C 176.109 176.109 175.492 0.617 RESID 588 (R): CA 56.167 56.167 55.544 0.623 RESID 588 (R): CB 30.651 30.651 29.929 0.722 RESID 588 (R): H 8.528 8.528 8.511 0.017 RESID 589 (K): N 121.018 121.018 121.362 -0.344 RESID 589 (K): HA 4.186 4.186 3.765 0.421 RESID 589 (K): C 177.598 177.598 175.611 1.987 RESID 589 (K): CA 54.923 54.923 56.805 -1.882 RESID 589 (K): CB 32.589 32.589 31.882 0.707 RESID 589 (K): H 8.116 8.116 7.689 0.427 RESID 590 (G): N 112.531 112.531 113.508 -0.977 RESID 590 (G): C 176.465 176.465 174.096 2.369 RESID 590 (G): CA 47.196 47.196 44.271 2.925 RESID 590 (G): H 8.669 8.669 7.849 0.820 RESID 591 (W): N 119.435 119.435 122.022 -2.587 RESID 591 (W): HA 4.505 4.505 4.520 -0.015 RESID 591 (W): C 178.177 178.177 176.565 1.612 RESID 591 (W): CA 58.128 58.128 58.245 -0.117 RESID 591 (W): CB 27.754 27.754 29.160 -1.406 RESID 591 (W): H 8.026 8.026 7.531 0.495 RESID 592 (H): N 119.340 119.340 116.561 2.779 RESID 592 (H): HA 3.501 3.501 4.984 -1.483 RESID 592 (H): CA 56.278 56.278 56.424 -0.146 RESID 592 (H): CB 28.484 28.484 30.261 -1.776 RESID 592 (H): H 7.165 7.165 8.777 -1.612 RESID 593 (E): N 116.536 116.536 119.735 -3.199 RESID 593 (E): HA 3.980 3.980 4.179 -0.199 RESID 593 (E): C 176.675 176.675 177.055 -0.380 RESID 593 (E): CA 58.108 58.108 58.596 -0.488 RESID 593 (E): CB 29.180 29.180 28.163 1.016 RESID 593 (E): H 7.726 7.726 8.798 -1.072 RESID 594 (H): N 112.885 112.885 114.492 -1.607 RESID 594 (H): HA 4.950 4.950 4.637 0.313 RESID 594 (H): CA 54.264 54.264 55.965 -1.701 RESID 594 (H): CB 29.182 29.182 29.324 -0.142 RESID 594 (H): H 7.530 7.530 8.679 -1.149 RESID 595 (V): N 120.678 120.678 119.177 1.501 RESID 595 (V): HA 4.500 4.500 4.308 0.192 RESID 595 (V): C 174.593 174.593 174.786 -0.193 RESID 595 (V): CA 62.043 62.043 61.398 0.645 RESID 595 (V): CB 33.362 33.362 34.280 -0.918 RESID 595 (V): H 7.492 7.492 7.825 -0.333 RESID 596 (T): N 115.525 115.525 116.891 -1.366 RESID 596 (T): HA 4.494 4.494 4.465 0.029 RESID 596 (T): C 175.419 175.419 175.668 -0.249 RESID 596 (T): CA 60.001 60.001 61.028 -1.027 RESID 596 (T): CB 71.072 71.072 70.753 0.319 RESID 596 (T): H 7.583 7.583 8.350 -0.767 RESID 597 (Q): N 120.346 120.346 125.366 -5.020 RESID 597 (Q): HA 3.818 3.818 4.021 -0.203 RESID 597 (Q): C 178.079 178.079 177.430 0.649 RESID 597 (Q): CA 58.754 58.754 59.340 -0.586 RESID 597 (Q): CB 28.012 28.012 28.547 -0.535 RESID 597 (Q): H 8.929 8.929 8.913 0.016 RESID 598 (D): N 117.842 117.842 119.910 -2.068 RESID 598 (D): HA 4.340 4.340 4.360 -0.020 RESID 598 (D): C 178.494 178.494 178.499 -0.005 RESID 598 (D): CA 56.893 56.893 57.430 -0.537 RESID 598 (D): CB 40.534 40.534 40.597 -0.063 RESID 598 (D): H 8.382 8.382 7.753 0.629 RESID 599 (L): N 123.174 123.174 119.525 3.649 RESID 599 (L): HA 4.243 4.243 3.955 0.288 RESID 599 (L): C 179.129 179.129 178.395 0.734 RESID 599 (L): CA 58.443 58.443 58.151 0.291 RESID 599 (L): CB 41.634 41.634 41.897 -0.263 RESID 599 (L): H 7.671 7.671 7.391 0.280 RESID 600 (R): N 118.132 118.132 117.425 0.707 RESID 600 (R): HA 4.322 4.322 3.957 0.365 RESID 600 (R): C 179.103 179.103 178.850 0.253 RESID 600 (R): CA 60.396 60.396 59.615 0.781 RESID 600 (R): CB 30.520 30.520 29.980 0.540 RESID 600 (R): H 7.768 7.768 7.592 0.176 RESID 601 (S): N 112.865 112.865 114.768 -1.903 RESID 601 (S): HA 4.134 4.134 3.959 0.175 RESID 601 (S): C 177.665 177.665 176.360 1.305 RESID 601 (S): CA 61.534 61.534 61.715 -0.181 RESID 601 (S): CB 62.758 62.758 62.676 0.082 RESID 601 (S): H 8.501 8.501 8.277 0.224 RESID 602 (H): N 121.543 121.543 123.335 -1.792 RESID 602 (H): HA 4.493 4.493 4.303 0.190 RESID 602 (H): CA 58.909 58.909 59.738 -0.829 RESID 602 (H): CB 28.089 28.089 30.051 -1.962 RESID 602 (H): H 8.098 8.098 8.203 -0.105 RESID 603 (L): N 122.394 122.394 119.344 3.050 RESID 603 (L): HA 4.028 4.028 3.953 0.075 RESID 603 (L): C 179.275 179.275 178.967 0.308 RESID 603 (L): CA 58.097 58.097 57.967 0.130 RESID 603 (L): CB 40.222 40.222 41.478 -1.256 RESID 603 (L): H 8.293 8.293 7.955 0.338 RESID 604 (V): N 120.325 120.325 119.664 0.661 RESID 604 (V): HA 3.428 3.428 3.549 -0.121 RESID 604 (V): C 178.026 178.026 178.364 -0.338 RESID 604 (V): CA 67.892 67.892 66.239 1.653 RESID 604 (V): CB 31.603 31.603 30.763 0.840 RESID 604 (V): H 8.409 8.409 7.633 0.776 RESID 605 (H): N 116.275 116.275 118.325 -2.050 RESID 605 (H): HA 4.252 4.252 4.171 0.081 RESID 605 (H): CA 59.091 59.091 59.394 -0.303 RESID 605 (H): CB 27.880 27.880 29.342 -1.462 RESID 605 (H): H 7.908 7.908 7.441 0.467 RESID 606 (K): N 119.506 119.506 120.821 -1.315 RESID 606 (K): HA 4.273 4.273 3.966 0.307 RESID 606 (K): C 178.947 178.947 178.823 0.124 RESID 606 (K): CA 58.804 58.804 59.679 -0.875 RESID 606 (K): H 8.092 8.092 8.026 0.066 RESID 607 (L): N 121.321 121.321 120.493 0.828 RESID 607 (L): HA 3.958 3.958 4.002 -0.044 RESID 607 (L): C 177.899 177.899 178.488 -0.589 RESID 607 (L): CA 58.826 58.826 57.897 0.929 RESID 607 (L): CB 42.523 42.523 42.112 0.411 RESID 607 (L): H 7.994 7.994 7.873 0.121 RESID 608 (V): N 118.191 118.191 118.954 -0.763 RESID 608 (V): HA 3.347 3.347 3.605 -0.258 RESID 608 (V): C 177.033 177.033 178.750 -1.717 RESID 608 (V): CA 67.943 67.943 66.444 1.499 RESID 608 (V): CB 31.652 31.652 31.050 0.602 RESID 608 (V): H 8.036 8.036 8.073 -0.037 RESID 609 (Q): N 116.772 116.772 118.218 -1.446 RESID 609 (Q): HA 3.888 3.888 4.232 -0.344 RESID 609 (Q): C 176.992 176.992 177.691 -0.699 RESID 609 (Q): CA 58.108 58.108 58.032 0.076 RESID 609 (Q): CB 29.153 29.153 28.277 0.876 RESID 609 (Q): H 8.108 8.108 8.626 -0.518 RESID 610 (A): N 119.316 119.316 120.318 -1.002 RESID 610 (A): HA 4.033 4.033 4.197 -0.164 RESID 610 (A): C 178.498 178.498 178.635 -0.137 RESID 610 (A): CA 53.778 53.778 54.452 -0.674 RESID 610 (A): CB 19.392 19.392 18.646 0.746 RESID 610 (A): H 7.756 7.756 7.718 0.038 RESID 611 (I): N 115.839 115.839 115.850 -0.011 RESID 611 (I): HA 3.675 3.675 4.086 -0.411 RESID 611 (I): C 174.299 174.299 176.580 -2.281 RESID 611 (I): CA 63.725 63.725 63.281 0.444 RESID 611 (I): CB 39.306 39.306 39.137 0.169 RESID 611 (I): H 7.498 7.498 7.449 0.049 RESID 612 (F): N 116.531 116.531 119.626 -3.095 RESID 612 (F): HA 5.096 5.096 5.027 0.069 RESID 612 (F): C 171.610 171.610 173.492 -1.882 RESID 612 (F): CA 51.716 51.716 54.660 -2.943 RESID 612 (F): CB 39.682 39.682 40.877 -1.195 RESID 612 (F): H 8.235 8.235 8.066 0.169 RESID 613 (P): HA 4.573 4.573 4.418 0.155 RESID 613 (P): C 178.269 178.269 176.444 1.825 RESID 613 (P): CA 64.778 64.778 63.991 0.787 RESID 613 (P): CB 32.444 32.444 32.156 0.288 RESID 614 (T): N 109.561 109.561 112.906 -3.345 RESID 614 (T): HA 4.470 4.470 4.454 0.016 RESID 614 (T): C 172.048 172.048 172.387 -0.339 RESID 614 (T): CA 58.106 58.106 58.186 -0.080 RESID 614 (T): CB 69.549 69.549 68.373 1.177 RESID 614 (T): H 8.025 8.025 7.204 0.821 RESID 615 (P): HA 3.990 3.990 4.404 -0.414 RESID 615 (P): C 176.462 176.462 176.084 0.378 RESID 615 (P): CA 62.692 62.692 62.229 0.463 RESID 615 (P): CB 31.302 31.302 31.270 0.032 RESID 616 (D): N 122.743 122.743 124.935 -2.192 RESID 616 (D): HA 4.753 4.753 4.646 0.107 RESID 616 (D): C 174.226 174.226 176.973 -2.747 RESID 616 (D): CA 51.858 51.858 51.691 0.167 RESID 616 (D): CB 39.930 39.930 42.835 -2.905 RESID 616 (D): H 8.145 8.145 7.682 0.463 RESID 617 (P): HA 4.110 4.110 4.214 -0.104 RESID 617 (P): C 178.885 178.885 176.537 2.348 RESID 617 (P): CA 66.015 66.015 64.975 1.040 RESID 617 (P): CB 31.934 31.934 31.828 0.106 RESID 618 (A): N 118.548 118.548 120.155 -1.607 RESID 618 (A): HA 4.083 4.083 4.331 -0.248 RESID 618 (A): C 180.518 180.518 179.552 0.966 RESID 618 (A): CA 54.722 54.722 53.043 1.679 RESID 618 (A): CB 18.191 18.191 19.319 -1.128 RESID 618 (A): H 8.093 8.093 8.049 0.044 RESID 619 (A): N 122.623 122.623 123.055 -0.432 RESID 619 (A): HA 4.325 4.325 4.127 0.198 RESID 619 (A): C 179.318 179.318 179.880 -0.562 RESID 619 (A): CA 54.685 54.685 54.809 -0.124 RESID 619 (A): CB 18.655 18.655 18.423 0.232 RESID 619 (A): H 8.039 8.039 8.936 -0.897 RESID 620 (L): N 114.041 114.041 117.177 -3.136 RESID 620 (L): HA 4.047 4.047 4.260 -0.213 RESID 620 (L): C 178.288 178.288 177.398 0.890 RESID 620 (L): CA 57.139 57.139 57.029 0.110 RESID 620 (L): CB 42.147 42.147 41.501 0.646 RESID 620 (L): H 7.606 7.606 8.137 -0.531 RESID 621 (K): N 115.255 115.255 115.687 -0.432 RESID 621 (K): HA 4.337 4.337 4.390 -0.053 RESID 621 (K): C 175.867 175.867 175.795 0.072 RESID 621 (K): CA 55.453 55.453 55.454 -0.001 RESID 621 (K): CB 32.881 32.881 32.536 0.345 RESID 621 (K): H 7.272 7.272 7.670 -0.398 RESID 622 (D): N 123.382 123.382 120.882 2.500 RESID 622 (D): HA 4.493 4.493 4.641 -0.148 RESID 622 (D): C 178.117 178.117 176.844 1.273 RESID 622 (D): CA 53.884 53.884 53.553 0.331 RESID 622 (D): CB 43.987 43.987 42.886 1.101 RESID 622 (D): H 7.454 7.454 7.738 -0.284 RESID 623 (R): N 130.356 130.356 125.483 4.873 RESID 623 (R): HA 4.087 4.087 4.237 -0.150 RESID 623 (R): C 178.321 178.321 178.813 -0.492 RESID 623 (R): CA 58.789 58.789 58.535 0.254 RESID 623 (R): CB 29.511 29.511 29.916 -0.405 RESID 623 (R): H 9.107 9.107 8.756 0.351 RESID 624 (R): N 119.125 119.125 119.395 -0.270 RESID 624 (R): HA 3.834 3.834 4.067 -0.233 RESID 624 (R): C 178.521 178.521 178.509 0.012 RESID 624 (R): CA 58.679 58.679 58.946 -0.266 RESID 624 (R): CB 28.099 28.099 29.934 -1.835 RESID 624 (R): H 9.582 9.582 8.257 1.325 RESID 625 (M): N 120.202 120.202 119.106 1.096 RESID 625 (M): HA 4.527 4.527 4.105 0.422 RESID 625 (M): C 178.749 178.749 177.427 1.322 RESID 625 (M): CA 56.796 56.796 59.529 -2.733 RESID 625 (M): CB 30.890 30.890 32.361 -1.471 RESID 625 (M): H 7.953 7.953 7.816 0.137 RESID 626 (E): N 117.897 117.897 118.201 -0.304 RESID 626 (E): HA 4.060 4.060 3.898 0.162 RESID 626 (E): C 179.640 179.640 178.841 0.799 RESID 626 (E): CA 58.980 58.980 59.970 -0.990 RESID 626 (E): CB 28.532 28.532 29.008 -0.476 RESID 626 (E): H 7.431 7.431 8.023 -0.592 RESID 627 (N): N 117.950 117.950 117.995 -0.045 RESID 627 (N): HA 4.489 4.489 4.488 0.001 RESID 627 (N): C 177.540 177.540 177.986 -0.446 RESID 627 (N): CA 55.798 55.798 55.785 0.013 RESID 627 (N): CB 37.504 37.504 38.236 -0.732 RESID 627 (N): H 7.442 7.442 7.531 -0.089 RESID 628 (L): N 124.396 124.396 121.010 3.386 RESID 628 (L): HA 4.189 4.189 4.233 -0.044 RESID 628 (L): C 177.838 177.838 178.186 -0.348 RESID 628 (L): CA 59.342 59.342 58.335 1.007 RESID 628 (L): CB 41.701 41.701 41.591 0.110 RESID 628 (L): H 7.873 7.873 7.610 0.263 RESID 629 (V): N 120.503 120.503 120.169 0.334 RESID 629 (V): HA 3.483 3.483 3.564 -0.081 RESID 629 (V): C 177.552 177.552 178.111 -0.559 RESID 629 (V): CA 67.225 67.225 66.921 0.304 RESID 629 (V): CB 31.687 31.687 31.348 0.339 RESID 629 (V): H 8.246 8.246 8.138 0.108 RESID 630 (A): N 120.687 120.687 122.863 -2.176 RESID 630 (A): HA 4.032 4.032 4.037 -0.005 RESID 630 (A): C 180.849 180.849 179.303 1.546 RESID 630 (A): CA 55.414 55.414 55.282 0.132 RESID 630 (A): CB 18.092 18.092 18.052 0.040 RESID 630 (A): H 8.159 8.159 8.526 -0.367 RESID 631 (Y): N 121.083 121.083 120.312 0.771 RESID 631 (Y): HA 4.239 4.239 4.093 0.146 RESID 631 (Y): C 177.591 177.591 177.261 0.330 RESID 631 (Y): CA 61.311 61.311 60.557 0.754 RESID 631 (Y): CB 38.219 38.219 38.247 -0.028 RESID 631 (Y): H 8.102 8.102 8.244 -0.142 RESID 632 (A): N 122.444 122.444 121.629 0.815 RESID 632 (A): HA 3.682 3.682 3.838 -0.156 RESID 632 (A): C 179.014 179.014 179.670 -0.656 RESID 632 (A): CA 55.342 55.342 55.372 -0.030 RESID 632 (A): CB 19.824 19.824 18.068 1.756 RESID 632 (A): H 8.292 8.292 8.294 -0.002 RESID 633 (K): N 115.912 115.912 118.776 -2.864 RESID 633 (K): HA 4.010 4.010 3.937 0.073 RESID 633 (K): C 180.004 180.004 178.939 1.065 RESID 633 (K): CA 59.704 59.704 58.536 1.168 RESID 633 (K): CB 32.667 32.667 31.791 0.876 RESID 633 (K): H 8.548 8.548 8.169 0.379 RESID 634 (K): N 123.870 123.870 120.331 3.539 RESID 634 (K): HA 4.012 4.012 3.977 0.035 RESID 634 (K): C 178.603 178.603 178.673 -0.070 RESID 634 (K): CA 59.102 59.102 58.791 0.311 RESID 634 (K): CB 31.789 31.789 31.535 0.254 RESID 634 (K): H 7.943 7.943 7.944 -0.001 RESID 635 (V): N 119.215 119.215 118.634 0.581 RESID 635 (V): HA 3.676 3.676 3.514 0.162 RESID 635 (V): C 178.574 178.574 177.557 1.017 RESID 635 (V): CA 66.100 66.100 66.781 -0.681 RESID 635 (V): CB 31.611 31.611 30.965 0.645 RESID 635 (V): H 8.165 8.165 8.146 0.019 RESID 636 (E): N 120.094 120.094 119.907 0.187 RESID 636 (E): HA 3.862 3.862 4.057 -0.195 RESID 636 (E): C 178.666 178.666 179.228 -0.562 RESID 636 (E): CA 61.689 61.689 59.385 2.304 RESID 636 (E): CB 28.719 28.719 28.475 0.244 RESID 636 (E): H 8.331 8.331 8.217 0.114 RESID 637 (G): N 106.839 106.839 108.286 -1.447 RESID 637 (G): C 176.614 176.614 175.984 0.630 RESID 637 (G): CA 47.337 47.337 46.895 0.442 RESID 637 (G): H 8.145 8.145 8.342 -0.197 RESID 638 (D): N 122.731 122.731 123.302 -0.571 RESID 638 (D): HA 4.543 4.543 4.410 0.133 RESID 638 (D): C 180.109 180.109 178.475 1.634 RESID 638 (D): CA 56.894 56.894 57.043 -0.149 RESID 638 (D): CB 40.088 40.088 41.086 -0.998 RESID 638 (D): H 8.338 8.338 8.066 0.272 RESID 639 (M): N 121.055 121.055 118.225 2.830 RESID 639 (M): HA 4.389 4.389 4.184 0.205 RESID 639 (M): C 177.737 177.737 178.246 -0.509 RESID 639 (M): CA 58.675 58.675 56.884 1.791 RESID 639 (M): CB 32.530 32.530 31.498 1.032 RESID 639 (M): H 8.193 8.193 8.571 -0.378 RESID 640 (Y): N 121.235 121.235 119.711 1.524 RESID 640 (Y): HA 4.298 4.298 3.676 0.622 RESID 640 (Y): C 178.311 178.311 177.157 1.154 RESID 640 (Y): CA 61.907 61.907 61.029 0.879 RESID 640 (Y): CB 38.950 38.950 37.753 1.197 RESID 640 (Y): H 9.328 9.328 8.565 0.763 RESID 641 (E): N 115.098 115.098 117.220 -2.122 RESID 641 (E): HA 4.366 4.366 3.885 0.481 RESID 641 (E): C 178.006 178.006 178.487 -0.481 RESID 641 (E): CA 57.446 57.446 58.709 -1.263 RESID 641 (E): CB 29.702 29.702 29.258 0.444 RESID 641 (E): H 8.079 8.079 7.614 0.466 RESID 642 (S): N 112.869 112.869 116.212 -3.343 RESID 642 (S): HA 4.394 4.394 4.216 0.178 RESID 642 (S): C 175.251 175.251 176.454 -1.203 RESID 642 (S): CA 60.175 60.175 61.072 -0.897 RESID 642 (S): CB 64.388 64.388 63.526 0.862 RESID 642 (S): H 7.968 7.968 7.466 0.502 RESID 643 (A): N 123.763 123.763 122.349 1.414 RESID 643 (A): HA 4.227 4.227 4.038 0.189 RESID 643 (A): C 177.897 177.897 176.943 0.954 RESID 643 (A): CA 52.599 52.599 52.747 -0.148 RESID 643 (A): CB 19.692 19.692 16.945 2.747 RESID 643 (A): H 8.096 8.096 8.247 -0.151 RESID 644 (N): N 117.176 117.176 116.443 0.733 RESID 644 (N): HA 5.110 5.110 4.631 0.479 RESID 644 (N): C 173.978 173.978 174.443 -0.465 RESID 644 (N): CA 53.354 53.354 53.721 -0.367 RESID 644 (N): CB 40.219 40.219 39.107 1.112 RESID 644 (N): H 9.102 9.102 8.248 0.854 RESID 645 (S): N 111.225 111.225 113.575 -2.350 RESID 645 (S): HA 3.632 3.632 4.800 -1.168 RESID 645 (S): C 171.965 171.965 174.124 -2.159 RESID 645 (S): CA 56.522 56.522 57.536 -1.014 RESID 645 (S): CB 64.968 64.968 64.866 0.102 RESID 645 (S): H 6.865 6.865 7.482 -0.617 RESID 646 (R): N 121.944 121.944 124.605 -2.661 RESID 646 (R): HA 3.186 3.186 4.202 -1.016 RESID 646 (R): C 177.709 177.709 178.400 -0.691 RESID 646 (R): CA 59.031 59.031 59.990 -0.959 RESID 646 (R): CB 30.253 30.253 30.060 0.193 RESID 646 (R): H 8.685 8.685 8.975 -0.290 RESID 647 (D): N 116.817 116.817 118.728 -1.911 RESID 647 (D): HA 4.295 4.295 4.608 -0.313 RESID 647 (D): C 178.860 178.860 178.748 0.112 RESID 647 (D): CA 57.125 57.125 57.321 -0.196 RESID 647 (D): CB 40.289 40.289 40.596 -0.307 RESID 647 (D): H 8.119 8.119 8.512 -0.393 RESID 648 (E): N 121.231 121.231 120.216 1.015 RESID 648 (E): HA 3.990 3.990 4.121 -0.131 RESID 648 (E): C 177.064 177.064 178.777 -1.713 RESID 648 (E): CA 59.262 59.262 59.533 -0.271 RESID 648 (E): CB 30.138 30.138 29.481 0.657 RESID 648 (E): H 7.799 7.799 8.473 -0.674 RESID 649 (Y): N 122.045 122.045 121.139 0.906 RESID 649 (Y): HA 3.999 3.999 4.153 -0.154 RESID 649 (Y): C 176.140 176.140 177.944 -1.804 RESID 649 (Y): CA 60.669 60.669 59.735 0.934 RESID 649 (Y): CB 38.957 38.957 38.186 0.771 RESID 649 (Y): H 7.338 7.338 8.361 -1.023 RESID 650 (Y): N 115.581 115.581 116.772 -1.191 RESID 650 (Y): HA 3.999 3.999 4.018 -0.019 RESID 650 (Y): C 179.058 179.058 178.295 0.763 RESID 650 (Y): CA 60.493 60.493 62.732 -2.239 RESID 650 (Y): CB 37.642 37.642 38.114 -0.472 RESID 650 (Y): H 8.072 8.072 8.031 0.041 RESID 651 (H): N 118.435 118.435 119.910 -1.475 RESID 651 (H): HA 4.313 4.313 4.305 0.008 RESID 651 (H): CA 59.303 59.303 60.207 -0.904 RESID 651 (H): CB 28.256 28.256 30.371 -2.115 RESID 651 (H): H 8.311 8.311 7.942 0.369 RESID 652 (L): N 121.135 121.135 119.679 1.456 RESID 652 (L): HA 3.993 3.993 3.936 0.057 RESID 652 (L): C 180.822 180.822 179.238 1.584 RESID 652 (L): CA 57.893 57.893 58.340 -0.447 RESID 652 (L): CB 42.037 42.037 41.990 0.047 RESID 652 (L): H 9.141 9.141 8.336 0.805 RESID 653 (L): N 120.947 120.947 118.999 1.948 RESID 653 (L): HA 3.833 3.833 3.870 -0.037 RESID 653 (L): C 178.085 178.085 178.903 -0.818 RESID 653 (L): CA 58.338 58.338 58.097 0.241 RESID 653 (L): CB 41.886 41.886 41.370 0.516 RESID 653 (L): H 7.769 7.769 7.540 0.229 RESID 654 (A): N 120.863 120.863 121.351 -0.488 RESID 654 (A): HA 3.884 3.884 3.926 -0.042 RESID 654 (A): C 180.274 180.274 179.430 0.844 RESID 654 (A): CA 55.356 55.356 55.308 0.048 RESID 654 (A): CB 18.190 18.190 17.903 0.287 RESID 654 (A): H 8.111 8.111 8.310 -0.199 RESID 655 (E): N 118.047 118.047 118.719 -0.672 RESID 655 (E): HA 4.018 4.018 3.920 0.098 RESID 655 (E): C 178.311 178.311 178.495 -0.184 RESID 655 (E): CA 59.079 59.079 59.370 -0.291 RESID 655 (E): CB 29.414 29.414 29.342 0.072 RESID 655 (E): H 8.363 8.363 8.277 0.086 RESID 656 (K): N 120.122 120.122 119.787 0.335 RESID 656 (K): HA 4.050 4.050 4.079 -0.029 RESID 656 (K): C 178.388 178.388 179.118 -0.730 RESID 656 (K): CA 58.129 58.129 59.378 -1.249 RESID 656 (K): CB 31.410 31.410 32.342 -0.932 RESID 656 (K): H 7.852 7.852 7.704 0.148 RESID 657 (I): N 118.294 118.294 119.823 -1.529 RESID 657 (I): HA 3.391 3.391 3.686 -0.295 RESID 657 (I): C 177.061 177.061 178.007 -0.946 RESID 657 (I): CA 66.526 66.526 65.445 1.081 RESID 657 (I): CB 37.900 37.900 38.038 -0.137 RESID 657 (I): H 8.199 8.199 8.054 0.145 RESID 658 (Y): N 119.430 119.430 120.449 -1.019 RESID 658 (Y): HA 4.303 4.303 4.169 0.134 RESID 658 (Y): C 177.869 177.869 177.595 0.274 RESID 658 (Y): CA 60.869 60.869 59.504 1.365 RESID 658 (Y): CB 38.205 38.205 37.987 0.218 RESID 658 (Y): H 8.066 8.066 8.092 -0.026 RESID 659 (K): N 118.321 118.321 119.284 -0.963 RESID 659 (K): HA 3.814 3.814 3.819 -0.005 RESID 659 (K): C 180.019 180.019 179.330 0.689 RESID 659 (K): CA 59.860 59.860 59.227 0.633 RESID 659 (K): CB 32.691 32.691 31.745 0.946 RESID 659 (K): H 8.309 8.309 7.782 0.527 RESID 660 (I): N 121.103 121.103 120.252 0.851 RESID 660 (I): HA 3.586 3.586 3.683 -0.097 RESID 660 (I): C 177.404 177.404 177.904 -0.500 RESID 660 (I): CA 66.076 66.076 64.854 1.222 RESID 660 (I): CB 38.384 38.384 37.927 0.457 RESID 660 (I): H 8.546 8.546 7.641 0.905 RESID 661 (Q): N 118.093 118.093 119.103 -1.010 RESID 661 (Q): HA 3.931 3.931 3.932 -0.001 RESID 661 (Q): C 179.682 179.682 178.452 1.230 RESID 661 (Q): CA 59.868 59.868 59.340 0.528 RESID 661 (Q): CB 28.061 28.061 28.603 -0.542 RESID 661 (Q): H 8.554 8.554 7.885 0.669 RESID 662 (K): N 119.532 119.532 119.596 -0.064 RESID 662 (K): HA 3.961 3.961 3.826 0.135 RESID 662 (K): C 178.745 178.745 178.983 -0.238 RESID 662 (K): CA 58.521 58.521 60.241 -1.720 RESID 662 (K): CB 31.622 31.622 32.015 -0.393 RESID 662 (K): H 8.110 8.110 8.286 -0.176 RESID 663 (E): N 121.313 121.313 119.845 1.468 RESID 663 (E): HA 4.021 4.021 4.012 0.009 RESID 663 (E): C 179.429 179.429 179.044 0.385 RESID 663 (E): CA 59.493 59.493 59.664 -0.171 RESID 663 (E): CB 29.164 29.164 29.542 -0.378 RESID 663 (E): H 8.011 8.011 7.632 0.379 RESID 664 (L): N 119.460 119.460 120.030 -0.570 RESID 664 (L): HA 3.918 3.918 3.931 -0.013 RESID 664 (L): C 178.785 178.785 179.419 -0.634 RESID 664 (L): CA 58.174 58.174 58.107 0.067 RESID 664 (L): CB 41.905 41.905 41.683 0.222 RESID 664 (L): H 8.342 8.342 8.170 0.172 RESID 665 (E): N 118.822 118.822 118.477 0.345 RESID 665 (E): HA 3.973 3.973 3.996 -0.023 RESID 665 (E): C 179.161 179.161 179.286 -0.125 RESID 665 (E): CA 58.815 58.815 59.349 -0.534 RESID 665 (E): CB 29.133 29.133 29.090 0.043 RESID 665 (E): H 8.018 8.018 8.174 -0.156 RESID 666 (E): N 118.722 118.722 119.778 -1.056 RESID 666 (E): HA 3.972 3.972 4.038 -0.066 RESID 666 (E): C 179.536 179.536 178.936 0.600 RESID 666 (E): CA 58.910 58.910 59.239 -0.329 RESID 666 (E): CB 28.881 28.881 29.515 -0.634 RESID 666 (E): H 8.014 8.014 8.194 -0.180 RESID 667 (K): N 119.177 119.177 117.325 1.852 RESID 667 (K): HA 4.141 4.141 4.084 0.057 RESID 667 (K): C 179.425 179.425 179.681 -0.256 RESID 667 (K): CA 57.383 57.383 58.917 -1.534 RESID 667 (K): CB 32.005 32.005 32.154 -0.149 RESID 667 (K): H 8.056 8.056 8.221 -0.165 RESID 668 (R): N 119.491 119.491 119.450 0.041 RESID 668 (R): HA 3.959 3.959 4.170 -0.211 RESID 668 (R): C 178.260 178.260 178.502 -0.242 RESID 668 (R): CA 58.964 58.964 58.494 0.470 RESID 668 (R): CB 30.211 30.211 30.046 0.165 RESID 668 (R): H 8.218 8.218 7.953 0.265 RESID 669 (R): N 117.972 117.972 120.467 -2.495 RESID 669 (R): HA 4.170 4.170 4.142 0.028 RESID 669 (R): C 177.325 177.325 177.448 -0.123 RESID 669 (R): CA 57.551 57.551 58.738 -1.187 RESID 669 (R): CB 30.109 30.109 30.165 -0.056 RESID 669 (R): H 7.793 7.793 8.101 -0.308 RESID 670 (S): N 114.336 114.336 112.948 1.388 RESID 670 (S): HA 4.410 4.410 4.424 -0.014 RESID 670 (S): C 174.266 174.266 174.336 -0.070 RESID 670 (S): CA 58.946 58.946 57.919 1.027 RESID 670 (S): CB 63.814 63.814 63.640 0.174 RESID 670 (S): H 7.794 7.794 7.587 0.207 RESID 671 (R): N 122.062 122.062 120.616 1.446 RESID 671 (R): HA 4.347 4.347 4.235 0.112 RESID 671 (R): C 175.272 175.272 175.626 -0.354 RESID 671 (R): CA 56.121 56.121 56.315 -0.194 RESID 671 (R): CB 30.507 30.507 30.515 -0.008 RESID 671 (R): H 7.740 7.740 7.194 0.546 N HA C CA CB H RESID 588 (R): 4.115 0.008 0.617 0.623 0.722 0.017 RESID 589 (K): -0.344 0.421 1.987 -1.882 0.707 0.427 RESID 590 (G): -0.977 ----- 2.369 2.925 ----- 0.820 RESID 591 (W): -2.587 -0.015 1.612 -0.117 -1.406 0.495 RESID 592 (H): 2.779 -1.483 ----- -0.146 -1.776 -1.612 RESID 593 (E): -3.199 -0.199 -0.380 -0.488 1.016 -1.072 RESID 594 (H): -1.607 0.313 ----- -1.701 -0.142 -1.149 RESID 595 (V): 1.501 0.192 -0.193 0.645 -0.918 -0.333 RESID 596 (T): -1.366 0.029 -0.249 -1.027 0.319 -0.767 RESID 597 (Q): -5.020 -0.203 0.649 -0.586 -0.535 0.016 RESID 598 (D): -2.068 -0.020 -0.005 -0.537 -0.063 0.629 RESID 599 (L): 3.649 0.288 0.734 0.291 -0.263 0.280 RESID 600 (R): 0.707 0.365 0.253 0.781 0.540 0.176 RESID 601 (S): -1.903 0.175 1.305 -0.181 0.082 0.224 RESID 602 (H): -1.792 0.190 ----- -0.829 -1.962 -0.105 RESID 603 (L): 3.050 0.075 0.308 0.130 -1.256 0.338 RESID 604 (V): 0.661 -0.121 -0.338 1.653 0.840 0.776 RESID 605 (H): -2.050 0.081 ----- -0.303 -1.462 0.467 RESID 606 (K): -1.315 0.307 0.124 -0.875 ----- 0.066 RESID 607 (L): 0.828 -0.044 -0.589 0.929 0.411 0.121 RESID 608 (V): -0.763 -0.258 -1.717 1.499 0.602 -0.037 RESID 609 (Q): -1.446 -0.344 -0.699 0.076 0.876 -0.518 RESID 610 (A): -1.002 -0.164 -0.137 -0.674 0.746 0.038 RESID 611 (I): -0.011 -0.411 -2.281 0.444 0.169 0.049 RESID 612 (F): -3.095 0.069 -1.882 -2.943 -1.195 0.169 RESID 613 (P): ----- 0.155 1.825 0.787 0.288 ----- RESID 614 (T): -3.345 0.016 -0.339 -0.080 1.177 0.821 RESID 615 (P): ----- -0.414 0.378 0.463 0.032 ----- RESID 616 (D): -2.192 0.107 -2.747 0.167 -2.905 0.463 RESID 617 (P): ----- -0.104 2.348 1.040 0.106 ----- RESID 618 (A): -1.607 -0.248 0.966 1.679 -1.128 0.044 RESID 619 (A): -0.432 0.198 -0.562 -0.124 0.232 -0.897 RESID 620 (L): -3.136 -0.213 0.890 0.110 0.646 -0.531 RESID 621 (K): -0.432 -0.053 0.072 -0.001 0.345 -0.398 RESID 622 (D): 2.500 -0.148 1.273 0.331 1.101 -0.284 RESID 623 (R): 4.873 -0.150 -0.492 0.254 -0.405 0.351 RESID 624 (R): -0.270 -0.233 0.012 -0.266 -1.835 1.325 RESID 625 (M): 1.096 0.422 1.322 -2.733 -1.471 0.137 RESID 626 (E): -0.304 0.162 0.799 -0.990 -0.476 -0.592 RESID 627 (N): -0.045 0.001 -0.446 0.013 -0.732 -0.089 RESID 628 (L): 3.386 -0.044 -0.348 1.007 0.110 0.263 RESID 629 (V): 0.334 -0.081 -0.559 0.304 0.339 0.108 RESID 630 (A): -2.176 -0.005 1.546 0.132 0.040 -0.367 RESID 631 (Y): 0.771 0.146 0.330 0.754 -0.028 -0.142 RESID 632 (A): 0.815 -0.156 -0.656 -0.030 1.756 -0.002 RESID 633 (K): -2.864 0.073 1.065 1.168 0.876 0.379 RESID 634 (K): 3.539 0.035 -0.070 0.311 0.254 -0.001 RESID 635 (V): 0.581 0.162 1.017 -0.681 0.645 0.019 RESID 636 (E): 0.187 -0.195 -0.562 2.304 0.244 0.114 RESID 637 (G): -1.447 ----- 0.630 0.442 ----- -0.197 RESID 638 (D): -0.571 0.133 1.634 -0.149 -0.998 0.272 RESID 639 (M): 2.830 0.205 -0.509 1.791 1.032 -0.378 RESID 640 (Y): 1.524 0.622 1.154 0.879 1.197 0.763 RESID 641 (E): -2.122 0.481 -0.481 -1.263 0.444 0.466 RESID 642 (S): -3.343 0.178 -1.203 -0.897 0.862 0.502 RESID 643 (A): 1.414 0.189 0.954 -0.148 2.747 -0.151 RESID 644 (N): 0.733 0.479 -0.465 -0.367 1.112 0.854 RESID 645 (S): -2.350 -1.168 -2.159 -1.014 0.102 -0.617 RESID 646 (R): -2.661 -1.016 -0.691 -0.959 0.193 -0.290 RESID 647 (D): -1.911 -0.313 0.112 -0.196 -0.307 -0.393 RESID 648 (E): 1.015 -0.131 -1.713 -0.271 0.657 -0.674 RESID 649 (Y): 0.906 -0.154 -1.804 0.934 0.771 -1.023 RESID 650 (Y): -1.191 -0.019 0.763 -2.239 -0.472 0.041 RESID 651 (H): -1.475 0.008 ----- -0.904 -2.115 0.369 RESID 652 (L): 1.456 0.057 1.584 -0.447 0.047 0.805 RESID 653 (L): 1.948 -0.037 -0.818 0.241 0.516 0.229 RESID 654 (A): -0.488 -0.042 0.844 0.048 0.287 -0.199 RESID 655 (E): -0.672 0.098 -0.184 -0.291 0.072 0.086 RESID 656 (K): 0.335 -0.029 -0.730 -1.249 -0.932 0.148 RESID 657 (I): -1.529 -0.295 -0.946 1.081 -0.137 0.145 RESID 658 (Y): -1.019 0.134 0.274 1.365 0.218 -0.026 RESID 659 (K): -0.963 -0.005 0.689 0.633 0.946 0.527 RESID 660 (I): 0.851 -0.097 -0.500 1.222 0.457 0.905 RESID 661 (Q): -1.010 -0.001 1.230 0.528 -0.542 0.669 RESID 662 (K): -0.064 0.135 -0.238 -1.720 -0.393 -0.176 RESID 663 (E): 1.468 0.009 0.385 -0.171 -0.378 0.379 RESID 664 (L): -0.570 -0.013 -0.634 0.067 0.222 0.172 RESID 665 (E): 0.345 -0.023 -0.125 -0.534 0.043 -0.156 RESID 666 (E): -1.056 -0.066 0.600 -0.329 -0.634 -0.180 RESID 667 (K): 1.852 0.057 -0.256 -1.534 -0.149 -0.165 RESID 668 (R): 0.041 -0.211 -0.242 0.470 0.165 0.265 RESID 669 (R): -2.495 0.028 -0.123 -1.187 -0.056 -0.308 RESID 670 (S): 1.388 -0.014 -0.070 1.027 0.174 0.207 RESID 671 (R): 1.446 0.112 -0.354 -0.194 -0.008 0.546 DATA CS_STAT_INFO N RMS: 1.947 ppm Count: 82 Average Difference: 0.237 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 87 Average Difference: 0.022 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 80 Average Difference: -0.066 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 85 Average Difference: 0.012 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 82 Average Difference: 0.009 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 82 Average Difference: -0.036 +/- 0.513 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 118.421 1.331 RESID 587 (V): HA 4.098 4.098 4.578 -0.480 RESID 587 (V): C 176.340 176.340 175.301 1.039 RESID 587 (V): CA 62.229 62.229 59.691 2.538 RESID 587 (V): CB 32.782 32.782 34.688 -1.906 RESID 587 (V): H 8.027 8.027 7.684 0.343 RESID 588 (R): N 125.669 125.669 119.081 6.588 RESID 588 (R): HA 4.322 4.322 4.465 -0.143 RESID 588 (R): C 176.109 176.109 175.783 0.326 RESID 588 (R): CA 56.167 56.167 56.987 -0.820 RESID 588 (R): CB 30.651 30.651 30.038 0.613 RESID 588 (R): H 8.528 8.528 8.424 0.104 RESID 589 (K): N 121.018 121.018 120.168 0.850 RESID 589 (K): HA 4.186 4.186 4.138 0.048 RESID 589 (K): C 177.598 177.598 175.243 2.355 RESID 589 (K): CA 54.923 54.923 55.633 -0.710 RESID 589 (K): CB 32.589 32.589 33.170 -0.582 RESID 589 (K): H 8.116 8.116 7.541 0.575 RESID 590 (G): N 112.531 112.531 114.320 -1.789 RESID 590 (G): C 176.465 176.465 174.361 2.104 RESID 590 (G): CA 47.196 47.196 44.451 2.745 RESID 590 (G): H 8.669 8.669 7.796 0.873 RESID 591 (W): N 119.435 119.435 118.703 0.732 RESID 591 (W): HA 4.505 4.505 4.496 0.009 RESID 591 (W): C 178.177 178.177 176.236 1.941 RESID 591 (W): CA 58.128 58.128 57.615 0.513 RESID 591 (W): CB 27.754 27.754 29.129 -1.375 RESID 591 (W): H 8.026 8.026 6.816 1.210 RESID 592 (H): N 119.340 119.340 116.840 2.500 RESID 592 (H): HA 3.501 3.501 4.489 -0.988 RESID 592 (H): CA 56.278 56.278 56.525 -0.247 RESID 592 (H): CB 28.484 28.484 30.054 -1.570 RESID 592 (H): H 7.165 7.165 8.367 -1.202 RESID 593 (E): N 116.536 116.536 119.211 -2.675 RESID 593 (E): HA 3.980 3.980 4.034 -0.054 RESID 593 (E): C 176.675 176.675 176.793 -0.118 RESID 593 (E): CA 58.108 58.108 58.227 -0.119 RESID 593 (E): CB 29.180 29.180 29.049 0.131 RESID 593 (E): H 7.726 7.726 8.274 -0.548 RESID 594 (H): N 112.885 112.885 114.175 -1.290 RESID 594 (H): HA 4.950 4.950 4.716 0.234 RESID 594 (H): CA 54.264 54.264 55.238 -0.974 RESID 594 (H): CB 29.182 29.182 28.758 0.424 RESID 594 (H): H 7.530 7.530 8.147 -0.617 RESID 595 (V): N 120.678 120.678 120.867 -0.189 RESID 595 (V): HA 4.500 4.500 4.404 0.096 RESID 595 (V): C 174.593 174.593 175.059 -0.466 RESID 595 (V): CA 62.043 62.043 61.110 0.933 RESID 595 (V): CB 33.362 33.362 35.217 -1.855 RESID 595 (V): H 7.492 7.492 7.641 -0.149 RESID 596 (T): N 115.525 115.525 118.244 -2.719 RESID 596 (T): HA 4.494 4.494 4.535 -0.041 RESID 596 (T): C 175.419 175.419 175.628 -0.209 RESID 596 (T): CA 60.001 60.001 60.572 -0.571 RESID 596 (T): CB 71.072 71.072 71.028 0.044 RESID 596 (T): H 7.583 7.583 8.166 -0.583 RESID 597 (Q): N 120.346 120.346 125.083 -4.737 RESID 597 (Q): HA 3.818 3.818 4.058 -0.240 RESID 597 (Q): C 178.079 178.079 177.403 0.676 RESID 597 (Q): CA 58.754 58.754 59.280 -0.526 RESID 597 (Q): CB 28.012 28.012 28.566 -0.554 RESID 597 (Q): H 8.929 8.929 8.899 0.030 RESID 598 (D): N 117.842 117.842 120.240 -2.398 RESID 598 (D): HA 4.340 4.340 4.370 -0.030 RESID 598 (D): C 178.494 178.494 178.668 -0.174 RESID 598 (D): CA 56.893 56.893 57.556 -0.663 RESID 598 (D): CB 40.534 40.534 40.606 -0.072 RESID 598 (D): H 8.382 8.382 7.804 0.578 RESID 599 (L): N 123.174 123.174 120.136 3.038 RESID 599 (L): HA 4.243 4.243 4.019 0.224 RESID 599 (L): C 179.129 179.129 178.225 0.904 RESID 599 (L): CA 58.443 58.443 58.011 0.432 RESID 599 (L): CB 41.634 41.634 41.731 -0.097 RESID 599 (L): H 7.671 7.671 8.034 -0.363 RESID 600 (R): N 118.132 118.132 117.432 0.700 RESID 600 (R): HA 4.322 4.322 3.866 0.456 RESID 600 (R): C 179.103 179.103 178.726 0.377 RESID 600 (R): CA 60.396 60.396 59.682 0.714 RESID 600 (R): CB 30.520 30.520 29.930 0.590 RESID 600 (R): H 7.768 7.768 7.652 0.116 RESID 601 (S): N 112.865 112.865 114.760 -1.895 RESID 601 (S): HA 4.134 4.134 3.923 0.211 RESID 601 (S): C 177.665 177.665 176.229 1.436 RESID 601 (S): CA 61.534 61.534 61.452 0.082 RESID 601 (S): CB 62.758 62.758 62.920 -0.162 RESID 601 (S): H 8.501 8.501 8.349 0.152 RESID 602 (H): N 121.543 121.543 124.099 -2.556 RESID 602 (H): HA 4.493 4.493 4.364 0.129 RESID 602 (H): CA 58.909 58.909 59.955 -1.046 RESID 602 (H): CB 28.089 28.089 30.237 -2.148 RESID 602 (H): H 8.098 8.098 8.247 -0.149 RESID 603 (L): N 122.394 122.394 118.895 3.499 RESID 603 (L): HA 4.028 4.028 3.850 0.178 RESID 603 (L): C 179.275 179.275 179.184 0.091 RESID 603 (L): CA 58.097 58.097 57.851 0.246 RESID 603 (L): CB 40.222 40.222 41.623 -1.401 RESID 603 (L): H 8.293 8.293 7.924 0.369 RESID 604 (V): N 120.325 120.325 119.995 0.330 RESID 604 (V): HA 3.428 3.428 3.505 -0.077 RESID 604 (V): C 178.026 178.026 178.272 -0.246 RESID 604 (V): CA 67.892 67.892 66.331 1.561 RESID 604 (V): CB 31.603 31.603 30.768 0.835 RESID 604 (V): H 8.409 8.409 7.677 0.732 RESID 605 (H): N 116.275 116.275 118.372 -2.097 RESID 605 (H): HA 4.252 4.252 4.191 0.061 RESID 605 (H): CA 59.091 59.091 59.731 -0.640 RESID 605 (H): CB 27.880 27.880 29.481 -1.601 RESID 605 (H): H 7.908 7.908 7.808 0.100 RESID 606 (K): N 119.506 119.506 120.677 -1.171 RESID 606 (K): HA 4.273 4.273 3.917 0.356 RESID 606 (K): C 178.947 178.947 178.525 0.422 RESID 606 (K): CA 58.804 58.804 59.661 -0.857 RESID 606 (K): H 8.092 8.092 8.081 0.011 RESID 607 (L): N 121.321 121.321 120.872 0.449 RESID 607 (L): HA 3.958 3.958 3.955 0.003 RESID 607 (L): C 177.899 177.899 178.490 -0.591 RESID 607 (L): CA 58.826 58.826 57.873 0.953 RESID 607 (L): CB 42.523 42.523 42.088 0.435 RESID 607 (L): H 7.994 7.994 7.950 0.044 RESID 608 (V): N 118.191 118.191 119.159 -0.968 RESID 608 (V): HA 3.347 3.347 3.505 -0.158 RESID 608 (V): C 177.033 177.033 177.955 -0.922 RESID 608 (V): CA 67.943 67.943 66.694 1.249 RESID 608 (V): CB 31.652 31.652 31.563 0.089 RESID 608 (V): H 8.036 8.036 8.066 -0.030 RESID 609 (Q): N 116.772 116.772 119.583 -2.811 RESID 609 (Q): HA 3.888 3.888 4.095 -0.207 RESID 609 (Q): C 176.992 176.992 178.206 -1.214 RESID 609 (Q): CA 58.108 58.108 58.781 -0.673 RESID 609 (Q): CB 29.153 29.153 28.721 0.432 RESID 609 (Q): H 8.108 8.108 8.390 -0.282 RESID 610 (A): N 119.316 119.316 120.659 -1.343 RESID 610 (A): HA 4.033 4.033 4.137 -0.104 RESID 610 (A): C 178.498 178.498 179.144 -0.646 RESID 610 (A): CA 53.778 53.778 54.748 -0.970 RESID 610 (A): CB 19.392 19.392 18.625 0.766 RESID 610 (A): H 7.756 7.756 7.690 0.066 RESID 611 (I): N 115.839 115.839 115.557 0.282 RESID 611 (I): HA 3.675 3.675 4.004 -0.329 RESID 611 (I): C 174.299 174.299 176.281 -1.982 RESID 611 (I): CA 63.725 63.725 63.016 0.709 RESID 611 (I): CB 39.306 39.306 38.763 0.543 RESID 611 (I): H 7.498 7.498 7.204 0.294 RESID 612 (F): N 116.531 116.531 120.241 -3.710 RESID 612 (F): HA 5.096 5.096 5.049 0.047 RESID 612 (F): C 171.610 171.610 173.449 -1.839 RESID 612 (F): CA 51.716 51.716 54.248 -2.532 RESID 612 (F): CB 39.682 39.682 40.829 -1.147 RESID 612 (F): H 8.235 8.235 7.853 0.382 RESID 613 (P): HA 4.573 4.573 4.566 0.007 RESID 613 (P): C 178.269 178.269 176.536 1.733 RESID 613 (P): CA 64.778 64.778 63.722 1.056 RESID 613 (P): CB 32.444 32.444 31.445 0.999 RESID 614 (T): N 109.561 109.561 113.876 -4.315 RESID 614 (T): HA 4.470 4.470 4.232 0.238 RESID 614 (T): C 172.048 172.048 172.286 -0.238 RESID 614 (T): CA 58.106 58.106 59.463 -1.357 RESID 614 (T): CB 69.549 69.549 67.990 1.559 RESID 614 (T): H 8.025 8.025 7.491 0.534 RESID 615 (P): HA 3.990 3.990 4.497 -0.507 RESID 615 (P): C 176.462 176.462 175.640 0.822 RESID 615 (P): CA 62.692 62.692 62.325 0.367 RESID 615 (P): CB 31.302 31.302 31.058 0.244 RESID 616 (D): N 122.743 122.743 124.588 -1.845 RESID 616 (D): HA 4.753 4.753 4.870 -0.117 RESID 616 (D): C 174.226 174.226 176.057 -1.831 RESID 616 (D): CA 51.858 51.858 52.248 -0.390 RESID 616 (D): CB 39.930 39.930 41.998 -2.068 RESID 616 (D): H 8.145 8.145 7.708 0.437 RESID 617 (P): HA 4.110 4.110 4.261 -0.151 RESID 617 (P): C 178.885 178.885 177.936 0.949 RESID 617 (P): CA 66.015 66.015 65.241 0.774 RESID 617 (P): CB 31.934 31.934 31.944 -0.010 RESID 618 (A): N 118.548 118.548 121.959 -3.411 RESID 618 (A): HA 4.083 4.083 4.172 -0.089 RESID 618 (A): C 180.518 180.518 180.120 0.398 RESID 618 (A): CA 54.722 54.722 54.565 0.157 RESID 618 (A): CB 18.191 18.191 18.144 0.047 RESID 618 (A): H 8.093 8.093 8.199 -0.106 RESID 619 (A): N 122.623 122.623 122.014 0.609 RESID 619 (A): HA 4.325 4.325 4.200 0.125 RESID 619 (A): C 179.318 179.318 180.338 -1.020 RESID 619 (A): CA 54.685 54.685 54.566 0.119 RESID 619 (A): CB 18.655 18.655 18.321 0.334 RESID 619 (A): H 8.039 8.039 8.266 -0.227 RESID 620 (L): N 114.041 114.041 116.980 -2.939 RESID 620 (L): HA 4.047 4.047 4.243 -0.196 RESID 620 (L): C 178.288 178.288 177.696 0.592 RESID 620 (L): CA 57.139 57.139 57.194 -0.055 RESID 620 (L): CB 42.147 42.147 41.587 0.559 RESID 620 (L): H 7.606 7.606 8.176 -0.570 RESID 621 (K): N 115.255 115.255 115.642 -0.387 RESID 621 (K): HA 4.337 4.337 4.388 -0.051 RESID 621 (K): C 175.867 175.867 175.529 0.338 RESID 621 (K): CA 55.453 55.453 54.700 0.753 RESID 621 (K): CB 32.881 32.881 32.331 0.550 RESID 621 (K): H 7.272 7.272 7.510 -0.238 RESID 622 (D): N 123.382 123.382 120.798 2.584 RESID 622 (D): HA 4.493 4.493 4.709 -0.216 RESID 622 (D): C 178.117 178.117 176.959 1.158 RESID 622 (D): CA 53.884 53.884 52.899 0.985 RESID 622 (D): CB 43.987 43.987 42.883 1.104 RESID 622 (D): H 7.454 7.454 7.659 -0.205 RESID 623 (R): N 130.356 130.356 126.218 4.138 RESID 623 (R): HA 4.087 4.087 3.968 0.119 RESID 623 (R): C 178.321 178.321 178.161 0.160 RESID 623 (R): CA 58.789 58.789 58.363 0.426 RESID 623 (R): CB 29.511 29.511 29.975 -0.464 RESID 623 (R): H 9.107 9.107 8.852 0.255 RESID 624 (R): N 119.125 119.125 118.708 0.417 RESID 624 (R): HA 3.834 3.834 3.955 -0.121 RESID 624 (R): C 178.521 178.521 178.379 0.142 RESID 624 (R): CA 58.679 58.679 58.775 -0.096 RESID 624 (R): CB 28.099 28.099 29.367 -1.268 RESID 624 (R): H 9.582 9.582 8.953 0.629 RESID 625 (M): N 120.202 120.202 118.763 1.439 RESID 625 (M): HA 4.527 4.527 4.082 0.445 RESID 625 (M): C 178.749 178.749 177.669 1.080 RESID 625 (M): CA 56.796 56.796 58.779 -1.983 RESID 625 (M): CB 30.890 30.890 32.420 -1.530 RESID 625 (M): H 7.953 7.953 7.821 0.132 RESID 626 (E): N 117.897 117.897 119.655 -1.758 RESID 626 (E): HA 4.060 4.060 3.958 0.102 RESID 626 (E): C 179.640 179.640 178.940 0.700 RESID 626 (E): CA 58.980 58.980 59.654 -0.674 RESID 626 (E): CB 28.532 28.532 28.944 -0.412 RESID 626 (E): H 7.431 7.431 7.923 -0.492 RESID 627 (N): N 117.950 117.950 117.874 0.076 RESID 627 (N): HA 4.489 4.489 4.433 0.056 RESID 627 (N): C 177.540 177.540 177.988 -0.448 RESID 627 (N): CA 55.798 55.798 56.030 -0.232 RESID 627 (N): CB 37.504 37.504 38.633 -1.129 RESID 627 (N): H 7.442 7.442 7.670 -0.228 RESID 628 (L): N 124.396 124.396 119.757 4.639 RESID 628 (L): HA 4.189 4.189 4.202 -0.013 RESID 628 (L): C 177.838 177.838 178.504 -0.666 RESID 628 (L): CA 59.342 59.342 58.194 1.147 RESID 628 (L): CB 41.701 41.701 41.504 0.197 RESID 628 (L): H 7.873 7.873 7.384 0.489 RESID 629 (V): N 120.503 120.503 120.330 0.173 RESID 629 (V): HA 3.483 3.483 3.632 -0.149 RESID 629 (V): C 177.552 177.552 177.995 -0.443 RESID 629 (V): CA 67.225 67.225 66.953 0.272 RESID 629 (V): CB 31.687 31.687 31.104 0.583 RESID 629 (V): H 8.246 8.246 8.123 0.123 RESID 630 (A): N 120.687 120.687 123.068 -2.381 RESID 630 (A): HA 4.032 4.032 3.969 0.063 RESID 630 (A): C 180.849 180.849 179.053 1.796 RESID 630 (A): CA 55.414 55.414 55.267 0.147 RESID 630 (A): CB 18.092 18.092 18.306 -0.214 RESID 630 (A): H 8.159 8.159 8.269 -0.110 RESID 631 (Y): N 121.083 121.083 119.900 1.183 RESID 631 (Y): HA 4.239 4.239 4.049 0.190 RESID 631 (Y): C 177.591 177.591 176.977 0.614 RESID 631 (Y): CA 61.311 61.311 60.688 0.623 RESID 631 (Y): CB 38.219 38.219 37.948 0.271 RESID 631 (Y): H 8.102 8.102 8.009 0.093 RESID 632 (A): N 122.444 122.444 121.094 1.350 RESID 632 (A): HA 3.682 3.682 3.838 -0.156 RESID 632 (A): C 179.014 179.014 179.758 -0.744 RESID 632 (A): CA 55.342 55.342 55.210 0.132 RESID 632 (A): CB 19.824 19.824 18.031 1.793 RESID 632 (A): H 8.292 8.292 7.606 0.686 RESID 633 (K): N 115.912 115.912 118.668 -2.756 RESID 633 (K): HA 4.010 4.010 3.910 0.100 RESID 633 (K): C 180.004 180.004 179.288 0.716 RESID 633 (K): CA 59.704 59.704 58.731 0.973 RESID 633 (K): CB 32.667 32.667 31.627 1.040 RESID 633 (K): H 8.548 8.548 7.746 0.802 RESID 634 (K): N 123.870 123.870 119.090 4.780 RESID 634 (K): HA 4.012 4.012 3.998 0.014 RESID 634 (K): C 178.603 178.603 178.973 -0.370 RESID 634 (K): CA 59.102 59.102 58.636 0.466 RESID 634 (K): CB 31.789 31.789 31.784 0.005 RESID 634 (K): H 7.943 7.943 7.884 0.059 RESID 635 (V): N 119.215 119.215 119.152 0.063 RESID 635 (V): HA 3.676 3.676 3.447 0.229 RESID 635 (V): C 178.574 178.574 177.450 1.124 RESID 635 (V): CA 66.100 66.100 67.144 -1.044 RESID 635 (V): CB 31.611 31.611 31.441 0.170 RESID 635 (V): H 8.165 8.165 8.129 0.036 RESID 636 (E): N 120.094 120.094 119.666 0.428 RESID 636 (E): HA 3.862 3.862 4.063 -0.201 RESID 636 (E): C 178.666 178.666 179.198 -0.532 RESID 636 (E): CA 61.689 61.689 59.405 2.284 RESID 636 (E): CB 28.719 28.719 28.471 0.248 RESID 636 (E): H 8.331 8.331 8.548 -0.217 RESID 637 (G): N 106.839 106.839 108.178 -1.339 RESID 637 (G): C 176.614 176.614 175.976 0.638 RESID 637 (G): CA 47.337 47.337 46.872 0.465 RESID 637 (G): H 8.145 8.145 8.326 -0.181 RESID 638 (D): N 122.731 122.731 122.961 -0.230 RESID 638 (D): HA 4.543 4.543 4.384 0.159 RESID 638 (D): C 180.109 180.109 178.421 1.688 RESID 638 (D): CA 56.894 56.894 57.005 -0.111 RESID 638 (D): CB 40.088 40.088 41.114 -1.026 RESID 638 (D): H 8.338 8.338 8.093 0.245 RESID 639 (M): N 121.055 121.055 118.125 2.930 RESID 639 (M): HA 4.389 4.389 4.166 0.223 RESID 639 (M): C 177.737 177.737 178.192 -0.455 RESID 639 (M): CA 58.675 58.675 56.349 2.326 RESID 639 (M): CB 32.530 32.530 31.311 1.219 RESID 639 (M): H 8.193 8.193 8.522 -0.329 RESID 640 (Y): N 121.235 121.235 120.470 0.765 RESID 640 (Y): HA 4.298 4.298 3.652 0.646 RESID 640 (Y): C 178.311 178.311 177.327 0.984 RESID 640 (Y): CA 61.907 61.907 60.972 0.935 RESID 640 (Y): CB 38.950 38.950 37.438 1.512 RESID 640 (Y): H 9.328 9.328 8.473 0.855 RESID 641 (E): N 115.098 115.098 117.733 -2.635 RESID 641 (E): HA 4.366 4.366 3.858 0.508 RESID 641 (E): C 178.006 178.006 178.930 -0.924 RESID 641 (E): CA 57.446 57.446 59.132 -1.686 RESID 641 (E): CB 29.702 29.702 29.070 0.632 RESID 641 (E): H 8.079 8.079 7.707 0.372 RESID 642 (S): N 112.869 112.869 116.490 -3.621 RESID 642 (S): HA 4.394 4.394 4.248 0.146 RESID 642 (S): C 175.251 175.251 176.789 -1.538 RESID 642 (S): CA 60.175 60.175 60.762 -0.587 RESID 642 (S): CB 64.388 64.388 63.346 1.042 RESID 642 (S): H 7.968 7.968 7.726 0.242 RESID 643 (A): N 123.763 123.763 122.983 0.780 RESID 643 (A): HA 4.227 4.227 3.986 0.241 RESID 643 (A): C 177.897 177.897 176.606 1.291 RESID 643 (A): CA 52.599 52.599 52.698 -0.099 RESID 643 (A): CB 19.692 19.692 16.620 3.072 RESID 643 (A): H 8.096 8.096 8.286 -0.190 RESID 644 (N): N 117.176 117.176 115.586 1.590 RESID 644 (N): HA 5.110 5.110 4.484 0.626 RESID 644 (N): C 173.978 173.978 174.958 -0.980 RESID 644 (N): CA 53.354 53.354 54.480 -1.126 RESID 644 (N): CB 40.219 40.219 39.264 0.955 RESID 644 (N): H 9.102 9.102 8.196 0.906 RESID 645 (S): N 111.225 111.225 113.903 -2.678 RESID 645 (S): HA 3.632 3.632 4.920 -1.288 RESID 645 (S): C 171.965 171.965 174.560 -2.595 RESID 645 (S): CA 56.522 56.522 57.260 -0.738 RESID 645 (S): CB 64.968 64.968 66.200 -1.232 RESID 645 (S): H 6.865 6.865 7.457 -0.592 RESID 646 (R): N 121.944 121.944 125.349 -3.405 RESID 646 (R): HA 3.186 3.186 4.220 -1.034 RESID 646 (R): C 177.709 177.709 178.163 -0.454 RESID 646 (R): CA 59.031 59.031 59.944 -0.913 RESID 646 (R): CB 30.253 30.253 29.806 0.447 RESID 646 (R): H 8.685 8.685 8.989 -0.304 RESID 647 (D): N 116.817 116.817 118.110 -1.293 RESID 647 (D): HA 4.295 4.295 4.568 -0.273 RESID 647 (D): C 178.860 178.860 178.454 0.406 RESID 647 (D): CA 57.125 57.125 57.704 -0.579 RESID 647 (D): CB 40.289 40.289 40.407 -0.118 RESID 647 (D): H 8.119 8.119 8.571 -0.452 RESID 648 (E): N 121.231 121.231 120.557 0.674 RESID 648 (E): HA 3.990 3.990 4.192 -0.202 RESID 648 (E): C 177.064 177.064 178.416 -1.352 RESID 648 (E): CA 59.262 59.262 59.307 -0.045 RESID 648 (E): CB 30.138 30.138 29.280 0.858 RESID 648 (E): H 7.799 7.799 8.341 -0.541 RESID 649 (Y): N 122.045 122.045 120.917 1.128 RESID 649 (Y): HA 3.999 3.999 4.156 -0.157 RESID 649 (Y): C 176.140 176.140 177.976 -1.836 RESID 649 (Y): CA 60.669 60.669 60.005 0.663 RESID 649 (Y): CB 38.957 38.957 38.148 0.809 RESID 649 (Y): H 7.338 7.338 8.100 -0.762 RESID 650 (Y): N 115.581 115.581 116.798 -1.217 RESID 650 (Y): HA 3.999 3.999 4.107 -0.108 RESID 650 (Y): C 179.058 179.058 178.299 0.759 RESID 650 (Y): CA 60.493 60.493 62.658 -2.165 RESID 650 (Y): CB 37.642 37.642 38.102 -0.460 RESID 650 (Y): H 8.072 8.072 7.963 0.109 RESID 651 (H): N 118.435 118.435 119.784 -1.349 RESID 651 (H): HA 4.313 4.313 4.300 0.013 RESID 651 (H): CA 59.303 59.303 60.171 -0.868 RESID 651 (H): CB 28.256 28.256 30.338 -2.082 RESID 651 (H): H 8.311 8.311 7.968 0.343 RESID 652 (L): N 121.135 121.135 119.631 1.504 RESID 652 (L): HA 3.993 3.993 3.701 0.291 RESID 652 (L): C 180.822 180.822 179.220 1.602 RESID 652 (L): CA 57.893 57.893 58.004 -0.111 RESID 652 (L): CB 42.037 42.037 41.924 0.113 RESID 652 (L): H 9.141 9.141 8.187 0.954 RESID 653 (L): N 120.947 120.947 118.876 2.071 RESID 653 (L): HA 3.833 3.833 3.865 -0.032 RESID 653 (L): C 178.085 178.085 178.853 -0.768 RESID 653 (L): CA 58.338 58.338 58.099 0.239 RESID 653 (L): CB 41.886 41.886 41.352 0.534 RESID 653 (L): H 7.769 7.769 7.560 0.209 RESID 654 (A): N 120.863 120.863 121.371 -0.508 RESID 654 (A): HA 3.884 3.884 3.910 -0.026 RESID 654 (A): C 180.274 180.274 179.498 0.776 RESID 654 (A): CA 55.356 55.356 55.347 0.008 RESID 654 (A): CB 18.190 18.190 17.857 0.333 RESID 654 (A): H 8.111 8.111 8.231 -0.120 RESID 655 (E): N 118.047 118.047 118.730 -0.683 RESID 655 (E): HA 4.018 4.018 4.046 -0.028 RESID 655 (E): C 178.311 178.311 179.007 -0.696 RESID 655 (E): CA 59.079 59.079 59.687 -0.608 RESID 655 (E): CB 29.414 29.414 29.549 -0.135 RESID 655 (E): H 8.363 8.363 7.942 0.421 RESID 656 (K): N 120.122 120.122 118.733 1.389 RESID 656 (K): HA 4.050 4.050 4.094 -0.044 RESID 656 (K): C 178.388 178.388 179.370 -0.982 RESID 656 (K): CA 58.129 58.129 58.640 -0.511 RESID 656 (K): CB 31.410 31.410 32.037 -0.627 RESID 656 (K): H 7.852 7.852 7.637 0.215 RESID 657 (I): N 118.294 118.294 120.383 -2.089 RESID 657 (I): HA 3.391 3.391 3.705 -0.314 RESID 657 (I): C 177.061 177.061 178.060 -0.999 RESID 657 (I): CA 66.526 66.526 65.623 0.903 RESID 657 (I): CB 37.900 37.900 37.990 -0.090 RESID 657 (I): H 8.199 8.199 8.414 -0.215 RESID 658 (Y): N 119.430 119.430 120.477 -1.047 RESID 658 (Y): HA 4.303 4.303 4.083 0.220 RESID 658 (Y): C 177.869 177.869 177.472 0.397 RESID 658 (Y): CA 60.869 60.869 60.810 0.059 RESID 658 (Y): CB 38.205 38.205 38.161 0.044 RESID 658 (Y): H 8.066 8.066 8.175 -0.109 RESID 659 (K): N 118.321 118.321 119.087 -0.766 RESID 659 (K): HA 3.814 3.814 3.852 -0.038 RESID 659 (K): C 180.019 180.019 179.233 0.786 RESID 659 (K): CA 59.860 59.860 58.678 1.181 RESID 659 (K): CB 32.691 32.691 31.750 0.941 RESID 659 (K): H 8.309 8.309 8.148 0.161 RESID 660 (I): N 121.103 121.103 120.439 0.664 RESID 660 (I): HA 3.586 3.586 3.658 -0.072 RESID 660 (I): C 177.404 177.404 177.980 -0.576 RESID 660 (I): CA 66.076 66.076 65.063 1.013 RESID 660 (I): CB 38.384 38.384 37.923 0.460 RESID 660 (I): H 8.546 8.546 8.117 0.429 RESID 661 (Q): N 118.093 118.093 118.763 -0.670 RESID 661 (Q): HA 3.931 3.931 3.932 -0.001 RESID 661 (Q): C 179.682 179.682 178.159 1.523 RESID 661 (Q): CA 59.868 59.868 59.100 0.768 RESID 661 (Q): CB 28.061 28.061 28.546 -0.485 RESID 661 (Q): H 8.554 8.554 7.879 0.675 RESID 662 (K): N 119.532 119.532 120.622 -1.090 RESID 662 (K): HA 3.961 3.961 3.872 0.089 RESID 662 (K): C 178.745 178.745 178.831 -0.086 RESID 662 (K): CA 58.521 58.521 59.343 -0.822 RESID 662 (K): CB 31.622 31.622 32.103 -0.481 RESID 662 (K): H 8.110 8.110 8.164 -0.054 RESID 663 (E): N 121.313 121.313 119.504 1.809 RESID 663 (E): HA 4.021 4.021 4.016 0.005 RESID 663 (E): C 179.429 179.429 179.113 0.316 RESID 663 (E): CA 59.493 59.493 59.056 0.437 RESID 663 (E): CB 29.164 29.164 29.186 -0.022 RESID 663 (E): H 8.011 8.011 7.860 0.151 RESID 664 (L): N 119.460 119.460 119.795 -0.335 RESID 664 (L): HA 3.918 3.918 3.912 0.006 RESID 664 (L): C 178.785 178.785 179.228 -0.443 RESID 664 (L): CA 58.174 58.174 58.144 0.030 RESID 664 (L): CB 41.905 41.905 41.506 0.399 RESID 664 (L): H 8.342 8.342 8.151 0.191 RESID 665 (E): N 118.822 118.822 118.007 0.815 RESID 665 (E): HA 3.973 3.973 3.901 0.072 RESID 665 (E): C 179.161 179.161 178.830 0.331 RESID 665 (E): CA 58.815 58.815 59.433 -0.618 RESID 665 (E): CB 29.133 29.133 29.299 -0.166 RESID 665 (E): H 8.018 8.018 7.932 0.086 RESID 666 (E): N 118.722 118.722 120.003 -1.281 RESID 666 (E): HA 3.972 3.972 4.004 -0.032 RESID 666 (E): C 179.536 179.536 178.861 0.675 RESID 666 (E): CA 58.910 58.910 59.124 -0.214 RESID 666 (E): CB 28.881 28.881 29.540 -0.659 RESID 666 (E): H 8.014 8.014 7.951 0.063 RESID 667 (K): N 119.177 119.177 117.860 1.317 RESID 667 (K): HA 4.141 4.141 4.040 0.101 RESID 667 (K): C 179.425 179.425 179.095 0.330 RESID 667 (K): CA 57.383 57.383 58.276 -0.894 RESID 667 (K): CB 32.005 32.005 32.057 -0.052 RESID 667 (K): H 8.056 8.056 8.172 -0.116 RESID 668 (R): N 119.491 119.491 118.467 1.024 RESID 668 (R): HA 3.959 3.959 4.268 -0.309 RESID 668 (R): C 178.260 178.260 178.372 -0.112 RESID 668 (R): CA 58.964 58.964 57.244 1.720 RESID 668 (R): CB 30.211 30.211 29.814 0.397 RESID 668 (R): H 8.218 8.218 7.667 0.551 RESID 669 (R): N 117.972 117.972 118.906 -0.934 RESID 669 (R): HA 4.170 4.170 4.073 0.097 RESID 669 (R): C 177.325 177.325 177.577 -0.252 RESID 669 (R): CA 57.551 57.551 58.813 -1.262 RESID 669 (R): CB 30.109 30.109 30.121 -0.012 RESID 669 (R): H 7.793 7.793 7.746 0.047 RESID 670 (S): N 114.336 114.336 112.981 1.355 RESID 670 (S): HA 4.410 4.410 4.430 -0.020 RESID 670 (S): C 174.266 174.266 174.703 -0.437 RESID 670 (S): CA 58.946 58.946 59.117 -0.171 RESID 670 (S): CB 63.814 63.814 65.022 -1.208 RESID 670 (S): H 7.794 7.794 7.665 0.129 RESID 671 (R): N 122.062 122.062 120.346 1.716 RESID 671 (R): HA 4.347 4.347 4.375 -0.028 RESID 671 (R): C 175.272 175.272 174.068 1.204 RESID 671 (R): CA 56.121 56.121 56.819 -0.698 RESID 671 (R): CB 30.507 30.507 29.199 1.308 RESID 671 (R): H 7.740 7.740 7.767 -0.027 N HA C CA CB H RESID 588 (R): 6.588 -0.143 0.326 -0.820 0.613 0.104 RESID 589 (K): 0.850 0.048 2.355 -0.710 -0.582 0.575 RESID 590 (G): -1.789 ----- 2.104 2.745 ----- 0.873 RESID 591 (W): 0.732 0.009 1.941 0.513 -1.375 1.210 RESID 592 (H): 2.500 -0.988 ----- -0.247 -1.570 -1.202 RESID 593 (E): -2.675 -0.054 -0.118 -0.119 0.131 -0.548 RESID 594 (H): -1.290 0.234 ----- -0.974 0.424 -0.617 RESID 595 (V): -0.189 0.096 -0.466 0.933 -1.855 -0.149 RESID 596 (T): -2.719 -0.041 -0.209 -0.571 0.044 -0.583 RESID 597 (Q): -4.737 -0.240 0.676 -0.526 -0.554 0.030 RESID 598 (D): -2.398 -0.030 -0.174 -0.663 -0.072 0.578 RESID 599 (L): 3.038 0.224 0.904 0.432 -0.097 -0.363 RESID 600 (R): 0.700 0.456 0.377 0.714 0.590 0.116 RESID 601 (S): -1.895 0.211 1.436 0.082 -0.162 0.152 RESID 602 (H): -2.556 0.129 ----- -1.046 -2.148 -0.149 RESID 603 (L): 3.499 0.178 0.091 0.246 -1.401 0.369 RESID 604 (V): 0.330 -0.077 -0.246 1.561 0.835 0.732 RESID 605 (H): -2.097 0.061 ----- -0.640 -1.601 0.100 RESID 606 (K): -1.171 0.356 0.422 -0.857 ----- 0.011 RESID 607 (L): 0.449 0.003 -0.591 0.953 0.435 0.044 RESID 608 (V): -0.968 -0.158 -0.922 1.249 0.089 -0.030 RESID 609 (Q): -2.811 -0.207 -1.214 -0.673 0.432 -0.282 RESID 610 (A): -1.343 -0.104 -0.646 -0.970 0.766 0.066 RESID 611 (I): 0.282 -0.329 -1.982 0.709 0.543 0.294 RESID 612 (F): -3.710 0.047 -1.839 -2.532 -1.147 0.382 RESID 613 (P): ----- 0.007 1.733 1.056 0.999 ----- RESID 614 (T): -4.315 0.238 -0.238 -1.357 1.559 0.534 RESID 615 (P): ----- -0.507 0.822 0.367 0.244 ----- RESID 616 (D): -1.845 -0.117 -1.831 -0.390 -2.068 0.437 RESID 617 (P): ----- -0.151 0.949 0.774 -0.010 ----- RESID 618 (A): -3.411 -0.089 0.398 0.157 0.047 -0.106 RESID 619 (A): 0.609 0.125 -1.020 0.119 0.334 -0.227 RESID 620 (L): -2.939 -0.196 0.592 -0.055 0.559 -0.570 RESID 621 (K): -0.387 -0.051 0.338 0.753 0.550 -0.238 RESID 622 (D): 2.584 -0.216 1.158 0.985 1.104 -0.205 RESID 623 (R): 4.138 0.119 0.160 0.426 -0.464 0.255 RESID 624 (R): 0.417 -0.121 0.142 -0.096 -1.268 0.629 RESID 625 (M): 1.439 0.445 1.080 -1.983 -1.530 0.132 RESID 626 (E): -1.758 0.102 0.700 -0.674 -0.412 -0.492 RESID 627 (N): 0.076 0.056 -0.448 -0.232 -1.129 -0.228 RESID 628 (L): 4.639 -0.013 -0.666 1.147 0.197 0.489 RESID 629 (V): 0.173 -0.149 -0.443 0.272 0.583 0.123 RESID 630 (A): -2.381 0.063 1.796 0.147 -0.214 -0.110 RESID 631 (Y): 1.183 0.190 0.614 0.623 0.271 0.093 RESID 632 (A): 1.350 -0.156 -0.744 0.132 1.793 0.686 RESID 633 (K): -2.756 0.100 0.716 0.973 1.040 0.802 RESID 634 (K): 4.780 0.014 -0.370 0.466 0.005 0.059 RESID 635 (V): 0.063 0.229 1.124 -1.044 0.170 0.036 RESID 636 (E): 0.428 -0.201 -0.532 2.284 0.248 -0.217 RESID 637 (G): -1.339 ----- 0.638 0.465 ----- -0.181 RESID 638 (D): -0.230 0.159 1.688 -0.111 -1.026 0.245 RESID 639 (M): 2.930 0.223 -0.455 2.326 1.219 -0.329 RESID 640 (Y): 0.765 0.646 0.984 0.935 1.512 0.855 RESID 641 (E): -2.635 0.508 -0.924 -1.686 0.632 0.372 RESID 642 (S): -3.621 0.146 -1.538 -0.587 1.042 0.242 RESID 643 (A): 0.780 0.241 1.291 -0.099 3.072 -0.190 RESID 644 (N): 1.590 0.626 -0.980 -1.126 0.955 0.906 RESID 645 (S): -2.678 -1.288 -2.595 -0.738 -1.232 -0.592 RESID 646 (R): -3.405 -1.034 -0.454 -0.913 0.447 -0.304 RESID 647 (D): -1.293 -0.273 0.406 -0.579 -0.118 -0.452 RESID 648 (E): 0.674 -0.202 -1.352 -0.045 0.858 -0.541 RESID 649 (Y): 1.128 -0.157 -1.836 0.663 0.809 -0.762 RESID 650 (Y): -1.217 -0.108 0.759 -2.165 -0.460 0.109 RESID 651 (H): -1.349 0.013 ----- -0.868 -2.082 0.343 RESID 652 (L): 1.504 0.291 1.602 -0.111 0.113 0.954 RESID 653 (L): 2.071 -0.032 -0.768 0.239 0.534 0.209 RESID 654 (A): -0.508 -0.026 0.776 0.008 0.333 -0.120 RESID 655 (E): -0.683 -0.028 -0.696 -0.608 -0.135 0.421 RESID 656 (K): 1.389 -0.044 -0.982 -0.511 -0.627 0.215 RESID 657 (I): -2.089 -0.314 -0.999 0.903 -0.090 -0.215 RESID 658 (Y): -1.047 0.220 0.397 0.059 0.044 -0.109 RESID 659 (K): -0.766 -0.038 0.786 1.181 0.941 0.161 RESID 660 (I): 0.664 -0.072 -0.576 1.013 0.460 0.429 RESID 661 (Q): -0.670 -0.001 1.523 0.768 -0.485 0.675 RESID 662 (K): -1.090 0.089 -0.086 -0.822 -0.481 -0.054 RESID 663 (E): 1.809 0.005 0.316 0.437 -0.022 0.151 RESID 664 (L): -0.335 0.006 -0.443 0.030 0.399 0.191 RESID 665 (E): 0.815 0.072 0.331 -0.618 -0.166 0.086 RESID 666 (E): -1.281 -0.032 0.675 -0.214 -0.659 0.063 RESID 667 (K): 1.317 0.101 0.330 -0.894 -0.052 -0.116 RESID 668 (R): 1.024 -0.309 -0.112 1.720 0.397 0.551 RESID 669 (R): -0.934 0.097 -0.252 -1.262 -0.012 0.047 RESID 670 (S): 1.355 -0.020 -0.437 -0.171 -1.208 0.129 RESID 671 (R): 1.716 -0.028 1.204 -0.698 1.308 -0.027 DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 82 Average Difference: 0.190 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 87 Average Difference: 0.009 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 80 Average Difference: -0.094 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 85 Average Difference: -0.025 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 82 Average Difference: 0.009 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 82 Average Difference: -0.089 +/- 0.433 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 120.450 -0.698 RESID 587 (V): HA 4.098 4.098 4.472 -0.374 RESID 587 (V): C 176.340 176.340 175.952 0.388 RESID 587 (V): CA 62.229 62.229 61.421 0.808 RESID 587 (V): CB 32.782 32.782 33.290 -0.508 RESID 587 (V): H 8.027 8.027 8.080 -0.053 RESID 588 (R): N 125.669 125.669 121.379 4.290 RESID 588 (R): HA 4.322 4.322 4.354 -0.032 RESID 588 (R): C 176.109 176.109 176.044 0.065 RESID 588 (R): CA 56.167 56.167 56.166 0.001 RESID 588 (R): CB 30.651 30.651 30.390 0.261 RESID 588 (R): H 8.528 8.528 8.358 0.170 RESID 589 (K): N 121.018 121.018 121.480 -0.462 RESID 589 (K): HA 4.186 4.186 4.272 -0.086 RESID 589 (K): C 177.598 177.598 175.190 2.408 RESID 589 (K): CA 54.923 54.923 55.688 -0.765 RESID 589 (K): CB 32.589 32.589 32.681 -0.092 RESID 589 (K): H 8.116 8.116 7.596 0.520 RESID 590 (G): N 112.531 112.531 114.439 -1.908 RESID 590 (G): C 176.465 176.465 174.496 1.969 RESID 590 (G): CA 47.196 47.196 44.962 2.234 RESID 590 (G): H 8.669 8.669 8.206 0.463 RESID 591 (W): N 119.435 119.435 125.203 -5.768 RESID 591 (W): HA 4.505 4.505 4.185 0.320 RESID 591 (W): C 178.177 178.177 177.543 0.634 RESID 591 (W): CA 58.128 58.128 59.235 -1.107 RESID 591 (W): CB 27.754 27.754 28.288 -0.534 RESID 591 (W): H 8.026 8.026 7.694 0.332 RESID 592 (H): N 119.340 119.340 116.539 2.801 RESID 592 (H): HA 3.501 3.501 4.300 -0.799 RESID 592 (H): CA 56.278 56.278 58.821 -2.543 RESID 592 (H): CB 28.484 28.484 29.362 -0.878 RESID 592 (H): H 7.165 7.165 8.251 -1.086 RESID 593 (E): N 116.536 116.536 119.723 -3.187 RESID 593 (E): HA 3.980 3.980 4.322 -0.342 RESID 593 (E): C 176.675 176.675 177.099 -0.424 RESID 593 (E): CA 58.108 58.108 58.170 -0.062 RESID 593 (E): CB 29.180 29.180 29.845 -0.664 RESID 593 (E): H 7.726 7.726 7.969 -0.243 RESID 594 (H): N 112.885 112.885 115.458 -2.573 RESID 594 (H): HA 4.950 4.950 4.955 -0.005 RESID 594 (H): CA 54.264 54.264 54.491 -0.227 RESID 594 (H): CB 29.182 29.182 29.105 0.077 RESID 594 (H): H 7.530 7.530 7.592 -0.062 RESID 595 (V): N 120.678 120.678 120.990 -0.312 RESID 595 (V): HA 4.500 4.500 4.365 0.135 RESID 595 (V): C 174.593 174.593 175.921 -1.328 RESID 595 (V): CA 62.043 62.043 61.441 0.602 RESID 595 (V): CB 33.362 33.362 34.232 -0.870 RESID 595 (V): H 7.492 7.492 7.380 0.112 RESID 596 (T): N 115.525 115.525 119.697 -4.172 RESID 596 (T): HA 4.494 4.494 4.615 -0.121 RESID 596 (T): C 175.419 175.419 175.453 -0.034 RESID 596 (T): CA 60.001 60.001 60.522 -0.521 RESID 596 (T): CB 71.072 71.072 71.257 -0.185 RESID 596 (T): H 7.583 7.583 8.310 -0.727 RESID 597 (Q): N 120.346 120.346 123.237 -2.891 RESID 597 (Q): HA 3.818 3.818 4.058 -0.240 RESID 597 (Q): C 178.079 178.079 177.690 0.389 RESID 597 (Q): CA 58.754 58.754 59.123 -0.369 RESID 597 (Q): CB 28.012 28.012 28.621 -0.609 RESID 597 (Q): H 8.929 8.929 8.891 0.038 RESID 598 (D): N 117.842 117.842 120.240 -2.398 RESID 598 (D): HA 4.340 4.340 4.431 -0.091 RESID 598 (D): C 178.494 178.494 178.699 -0.205 RESID 598 (D): CA 56.893 56.893 57.474 -0.581 RESID 598 (D): CB 40.534 40.534 40.624 -0.090 RESID 598 (D): H 8.382 8.382 7.817 0.565 RESID 599 (L): N 123.174 123.174 120.249 2.925 RESID 599 (L): HA 4.243 4.243 4.075 0.168 RESID 599 (L): C 179.129 179.129 178.611 0.518 RESID 599 (L): CA 58.443 58.443 57.901 0.541 RESID 599 (L): CB 41.634 41.634 41.850 -0.216 RESID 599 (L): H 7.671 7.671 8.013 -0.342 RESID 600 (R): N 118.132 118.132 118.180 -0.048 RESID 600 (R): HA 4.322 4.322 4.133 0.189 RESID 600 (R): C 179.103 179.103 179.086 0.017 RESID 600 (R): CA 60.396 60.396 59.569 0.827 RESID 600 (R): CB 30.520 30.520 30.371 0.149 RESID 600 (R): H 7.768 7.768 7.643 0.125 RESID 601 (S): N 112.865 112.865 114.881 -2.016 RESID 601 (S): HA 4.134 4.134 4.189 -0.055 RESID 601 (S): C 177.665 177.665 176.547 1.118 RESID 601 (S): CA 61.534 61.534 61.876 -0.342 RESID 601 (S): CB 62.758 62.758 63.083 -0.325 RESID 601 (S): H 8.501 8.501 8.470 0.031 RESID 602 (H): N 121.543 121.543 123.532 -1.989 RESID 602 (H): HA 4.493 4.493 4.342 0.151 RESID 602 (H): CA 58.909 58.909 59.801 -0.892 RESID 602 (H): CB 28.089 28.089 30.249 -2.160 RESID 602 (H): H 8.098 8.098 8.426 -0.328 RESID 603 (L): N 122.394 122.394 118.859 3.535 RESID 603 (L): HA 4.028 4.028 3.925 0.103 RESID 603 (L): C 179.275 179.275 179.048 0.227 RESID 603 (L): CA 58.097 58.097 57.742 0.355 RESID 603 (L): CB 40.222 40.222 41.786 -1.564 RESID 603 (L): H 8.293 8.293 7.730 0.563 RESID 604 (V): N 120.325 120.325 119.887 0.438 RESID 604 (V): HA 3.428 3.428 3.548 -0.120 RESID 604 (V): C 178.026 178.026 178.280 -0.254 RESID 604 (V): CA 67.892 67.892 66.299 1.593 RESID 604 (V): CB 31.603 31.603 30.637 0.966 RESID 604 (V): H 8.409 8.409 7.631 0.778 RESID 605 (H): N 116.275 116.275 118.683 -2.408 RESID 605 (H): HA 4.252 4.252 4.229 0.023 RESID 605 (H): CA 59.091 59.091 60.193 -1.102 RESID 605 (H): CB 27.880 27.880 29.504 -1.624 RESID 605 (H): H 7.908 7.908 8.025 -0.117 RESID 606 (K): N 119.506 119.506 119.656 -0.150 RESID 606 (K): HA 4.273 4.273 3.997 0.276 RESID 606 (K): C 178.947 178.947 179.043 -0.096 RESID 606 (K): CA 58.804 58.804 58.572 0.232 RESID 606 (K): H 8.092 8.092 7.561 0.531 RESID 607 (L): N 121.321 121.321 121.323 -0.002 RESID 607 (L): HA 3.958 3.958 3.992 -0.034 RESID 607 (L): C 177.899 177.899 178.488 -0.589 RESID 607 (L): CA 58.826 58.826 57.980 0.846 RESID 607 (L): CB 42.523 42.523 42.060 0.463 RESID 607 (L): H 7.994 7.994 7.776 0.218 RESID 608 (V): N 118.191 118.191 118.764 -0.573 RESID 608 (V): HA 3.347 3.347 3.589 -0.242 RESID 608 (V): C 177.033 177.033 178.321 -1.288 RESID 608 (V): CA 67.943 67.943 66.324 1.619 RESID 608 (V): CB 31.652 31.652 30.950 0.703 RESID 608 (V): H 8.036 8.036 8.060 -0.024 RESID 609 (Q): N 116.772 116.772 120.165 -3.393 RESID 609 (Q): HA 3.888 3.888 4.034 -0.146 RESID 609 (Q): C 176.992 176.992 177.774 -0.782 RESID 609 (Q): CA 58.108 58.108 58.478 -0.370 RESID 609 (Q): CB 29.153 29.153 28.415 0.738 RESID 609 (Q): H 8.108 8.108 8.579 -0.471 RESID 610 (A): N 119.316 119.316 120.020 -0.704 RESID 610 (A): HA 4.033 4.033 4.190 -0.157 RESID 610 (A): C 178.498 178.498 178.907 -0.409 RESID 610 (A): CA 53.778 53.778 54.500 -0.722 RESID 610 (A): CB 19.392 19.392 18.553 0.839 RESID 610 (A): H 7.756 7.756 7.727 0.029 RESID 611 (I): N 115.839 115.839 116.073 -0.234 RESID 611 (I): HA 3.675 3.675 4.040 -0.365 RESID 611 (I): C 174.299 174.299 176.670 -2.371 RESID 611 (I): CA 63.725 63.725 63.495 0.230 RESID 611 (I): CB 39.306 39.306 38.984 0.322 RESID 611 (I): H 7.498 7.498 7.382 0.116 RESID 612 (F): N 116.531 116.531 119.840 -3.309 RESID 612 (F): HA 5.096 5.096 4.993 0.103 RESID 612 (F): C 171.610 171.610 173.301 -1.691 RESID 612 (F): CA 51.716 51.716 54.713 -2.997 RESID 612 (F): CB 39.682 39.682 41.332 -1.650 RESID 612 (F): H 8.235 8.235 7.921 0.314 RESID 613 (P): HA 4.573 4.573 4.961 -0.388 RESID 613 (P): C 178.269 178.269 176.599 1.670 RESID 613 (P): CA 64.778 64.778 63.513 1.265 RESID 613 (P): CB 32.444 32.444 31.768 0.676 RESID 614 (T): N 109.561 109.561 113.658 -4.097 RESID 614 (T): HA 4.470 4.470 4.289 0.181 RESID 614 (T): C 172.048 172.048 172.340 -0.292 RESID 614 (T): CA 58.106 58.106 59.075 -0.969 RESID 614 (T): CB 69.549 69.549 68.010 1.539 RESID 614 (T): H 8.025 8.025 7.377 0.648 RESID 615 (P): HA 3.990 3.990 4.463 -0.473 RESID 615 (P): C 176.462 176.462 175.952 0.510 RESID 615 (P): CA 62.692 62.692 62.235 0.457 RESID 615 (P): CB 31.302 31.302 30.864 0.438 RESID 616 (D): N 122.743 122.743 123.414 -0.671 RESID 616 (D): HA 4.753 4.753 4.684 0.069 RESID 616 (D): C 174.226 174.226 176.846 -2.620 RESID 616 (D): CA 51.858 51.858 51.872 -0.014 RESID 616 (D): CB 39.930 39.930 43.166 -3.236 RESID 616 (D): H 8.145 8.145 7.726 0.419 RESID 617 (P): HA 4.110 4.110 4.274 -0.164 RESID 617 (P): C 178.885 178.885 177.102 1.783 RESID 617 (P): CA 66.015 66.015 64.852 1.163 RESID 617 (P): CB 31.934 31.934 31.943 -0.009 RESID 618 (A): N 118.548 118.548 119.879 -1.331 RESID 618 (A): HA 4.083 4.083 4.309 -0.226 RESID 618 (A): C 180.518 180.518 179.836 0.682 RESID 618 (A): CA 54.722 54.722 53.900 0.822 RESID 618 (A): CB 18.191 18.191 18.727 -0.536 RESID 618 (A): H 8.093 8.093 8.575 -0.482 RESID 619 (A): N 122.623 122.623 122.703 -0.080 RESID 619 (A): HA 4.325 4.325 4.130 0.195 RESID 619 (A): C 179.318 179.318 179.965 -0.647 RESID 619 (A): CA 54.685 54.685 54.727 -0.042 RESID 619 (A): CB 18.655 18.655 18.497 0.158 RESID 619 (A): H 8.039 8.039 7.931 0.107 RESID 620 (L): N 114.041 114.041 116.693 -2.652 RESID 620 (L): HA 4.047 4.047 4.280 -0.233 RESID 620 (L): C 178.288 178.288 177.710 0.578 RESID 620 (L): CA 57.139 57.139 56.951 0.188 RESID 620 (L): CB 42.147 42.147 41.584 0.563 RESID 620 (L): H 7.606 7.606 8.376 -0.770 RESID 621 (K): N 115.255 115.255 116.631 -1.376 RESID 621 (K): HA 4.337 4.337 4.364 -0.027 RESID 621 (K): C 175.867 175.867 175.663 0.204 RESID 621 (K): CA 55.453 55.453 55.589 -0.136 RESID 621 (K): CB 32.881 32.881 32.705 0.176 RESID 621 (K): H 7.272 7.272 7.454 -0.182 RESID 622 (D): N 123.382 123.382 120.057 3.325 RESID 622 (D): HA 4.493 4.493 4.698 -0.205 RESID 622 (D): C 178.117 178.117 176.997 1.120 RESID 622 (D): CA 53.884 53.884 52.860 1.024 RESID 622 (D): CB 43.987 43.987 42.790 1.197 RESID 622 (D): H 7.454 7.454 7.608 -0.154 RESID 623 (R): N 130.356 130.356 125.431 4.925 RESID 623 (R): HA 4.087 4.087 4.264 -0.177 RESID 623 (R): C 178.321 178.321 178.494 -0.173 RESID 623 (R): CA 58.789 58.789 58.576 0.213 RESID 623 (R): CB 29.511 29.511 30.001 -0.490 RESID 623 (R): H 9.107 9.107 8.738 0.369 RESID 624 (R): N 119.125 119.125 119.262 -0.137 RESID 624 (R): HA 3.834 3.834 4.049 -0.215 RESID 624 (R): C 178.521 178.521 178.443 0.078 RESID 624 (R): CA 58.679 58.679 58.891 -0.211 RESID 624 (R): CB 28.099 28.099 29.904 -1.805 RESID 624 (R): H 9.582 9.582 8.322 1.260 RESID 625 (M): N 120.202 120.202 119.087 1.115 RESID 625 (M): HA 4.527 4.527 4.065 0.462 RESID 625 (M): C 178.749 178.749 177.543 1.206 RESID 625 (M): CA 56.796 56.796 59.366 -2.570 RESID 625 (M): CB 30.890 30.890 32.376 -1.486 RESID 625 (M): H 7.953 7.953 7.791 0.162 RESID 626 (E): N 117.897 117.897 118.274 -0.377 RESID 626 (E): HA 4.060 4.060 3.947 0.113 RESID 626 (E): C 179.640 179.640 178.760 0.880 RESID 626 (E): CA 58.980 58.980 59.835 -0.855 RESID 626 (E): CB 28.532 28.532 28.862 -0.330 RESID 626 (E): H 7.431 7.431 7.946 -0.515 RESID 627 (N): N 117.950 117.950 118.119 -0.169 RESID 627 (N): HA 4.489 4.489 4.463 0.026 RESID 627 (N): C 177.540 177.540 177.995 -0.455 RESID 627 (N): CA 55.798 55.798 55.852 -0.054 RESID 627 (N): CB 37.504 37.504 38.261 -0.757 RESID 627 (N): H 7.442 7.442 7.524 -0.082 RESID 628 (L): N 124.396 124.396 119.706 4.690 RESID 628 (L): HA 4.189 4.189 4.227 -0.038 RESID 628 (L): C 177.838 177.838 178.258 -0.420 RESID 628 (L): CA 59.342 59.342 58.351 0.991 RESID 628 (L): CB 41.701 41.701 41.397 0.304 RESID 628 (L): H 7.873 7.873 7.578 0.295 RESID 629 (V): N 120.503 120.503 120.527 -0.024 RESID 629 (V): HA 3.483 3.483 3.513 -0.030 RESID 629 (V): C 177.552 177.552 178.165 -0.613 RESID 629 (V): CA 67.225 67.225 66.906 0.319 RESID 629 (V): CB 31.687 31.687 31.332 0.355 RESID 629 (V): H 8.246 8.246 7.675 0.571 RESID 630 (A): N 120.687 120.687 122.612 -1.925 RESID 630 (A): HA 4.032 4.032 4.014 0.018 RESID 630 (A): C 180.849 180.849 179.250 1.599 RESID 630 (A): CA 55.414 55.414 55.216 0.198 RESID 630 (A): CB 18.092 18.092 18.035 0.057 RESID 630 (A): H 8.159 8.159 8.605 -0.446 RESID 631 (Y): N 121.083 121.083 120.339 0.744 RESID 631 (Y): HA 4.239 4.239 4.050 0.189 RESID 631 (Y): C 177.591 177.591 177.312 0.279 RESID 631 (Y): CA 61.311 61.311 61.044 0.267 RESID 631 (Y): CB 38.219 38.219 38.250 -0.031 RESID 631 (Y): H 8.102 8.102 8.357 -0.255 RESID 632 (A): N 122.444 122.444 121.389 1.055 RESID 632 (A): HA 3.682 3.682 3.856 -0.174 RESID 632 (A): C 179.014 179.014 179.603 -0.589 RESID 632 (A): CA 55.342 55.342 55.322 0.020 RESID 632 (A): CB 19.824 19.824 18.064 1.760 RESID 632 (A): H 8.292 8.292 8.126 0.166 RESID 633 (K): N 115.912 115.912 118.901 -2.989 RESID 633 (K): HA 4.010 4.010 3.928 0.082 RESID 633 (K): C 180.004 180.004 178.975 1.029 RESID 633 (K): CA 59.704 59.704 58.613 1.091 RESID 633 (K): CB 32.667 32.667 31.788 0.879 RESID 633 (K): H 8.548 8.548 8.025 0.523 RESID 634 (K): N 123.870 123.870 120.229 3.641 RESID 634 (K): HA 4.012 4.012 3.975 0.037 RESID 634 (K): C 178.603 178.603 178.778 -0.175 RESID 634 (K): CA 59.102 59.102 58.799 0.303 RESID 634 (K): CB 31.789 31.789 31.576 0.213 RESID 634 (K): H 7.943 7.943 7.997 -0.054 RESID 635 (V): N 119.215 119.215 119.016 0.199 RESID 635 (V): HA 3.676 3.676 3.373 0.303 RESID 635 (V): C 178.574 178.574 177.616 0.958 RESID 635 (V): CA 66.100 66.100 66.849 -0.749 RESID 635 (V): CB 31.611 31.611 31.575 0.036 RESID 635 (V): H 8.165 8.165 8.083 0.082 RESID 636 (E): N 120.094 120.094 120.227 -0.133 RESID 636 (E): HA 3.862 3.862 4.051 -0.189 RESID 636 (E): C 178.666 178.666 179.281 -0.615 RESID 636 (E): CA 61.689 61.689 59.386 2.303 RESID 636 (E): CB 28.719 28.719 28.383 0.336 RESID 636 (E): H 8.331 8.331 8.437 -0.106 RESID 637 (G): N 106.839 106.839 108.220 -1.381 RESID 637 (G): C 176.614 176.614 176.102 0.512 RESID 637 (G): CA 47.337 47.337 46.758 0.579 RESID 637 (G): H 8.145 8.145 8.145 0.000 RESID 638 (D): N 122.731 122.731 122.899 -0.168 RESID 638 (D): HA 4.543 4.543 4.446 0.097 RESID 638 (D): C 180.109 180.109 178.767 1.342 RESID 638 (D): CA 56.894 56.894 56.592 0.302 RESID 638 (D): CB 40.088 40.088 41.097 -1.009 RESID 638 (D): H 8.338 8.338 8.068 0.270 RESID 639 (M): N 121.055 121.055 118.748 2.307 RESID 639 (M): HA 4.389 4.389 4.142 0.247 RESID 639 (M): C 177.737 177.737 178.375 -0.638 RESID 639 (M): CA 58.675 58.675 57.830 0.845 RESID 639 (M): CB 32.530 32.530 31.738 0.792 RESID 639 (M): H 8.193 8.193 8.705 -0.512 RESID 640 (Y): N 121.235 121.235 119.549 1.686 RESID 640 (Y): HA 4.298 4.298 3.771 0.527 RESID 640 (Y): C 178.311 178.311 177.650 0.661 RESID 640 (Y): CA 61.907 61.907 61.723 0.184 RESID 640 (Y): CB 38.950 38.950 37.944 1.006 RESID 640 (Y): H 9.328 9.328 8.074 1.254 RESID 641 (E): N 115.098 115.098 116.923 -1.825 RESID 641 (E): HA 4.366 4.366 3.941 0.425 RESID 641 (E): C 178.006 178.006 178.570 -0.564 RESID 641 (E): CA 57.446 57.446 58.944 -1.498 RESID 641 (E): CB 29.702 29.702 29.244 0.459 RESID 641 (E): H 8.079 8.079 7.562 0.517 RESID 642 (S): N 112.869 112.869 114.932 -2.063 RESID 642 (S): HA 4.394 4.394 4.257 0.137 RESID 642 (S): C 175.251 175.251 176.410 -1.159 RESID 642 (S): CA 60.175 60.175 60.521 -0.346 RESID 642 (S): CB 64.388 64.388 63.179 1.209 RESID 642 (S): H 7.968 7.968 7.549 0.419 RESID 643 (A): N 123.763 123.763 122.747 1.016 RESID 643 (A): HA 4.227 4.227 4.103 0.124 RESID 643 (A): C 177.897 177.897 176.868 1.029 RESID 643 (A): CA 52.599 52.599 52.736 -0.137 RESID 643 (A): CB 19.692 19.692 17.072 2.620 RESID 643 (A): H 8.096 8.096 8.256 -0.160 RESID 644 (N): N 117.176 117.176 117.526 -0.350 RESID 644 (N): HA 5.110 5.110 4.366 0.744 RESID 644 (N): C 173.978 173.978 173.863 0.115 RESID 644 (N): CA 53.354 53.354 53.452 -0.097 RESID 644 (N): CB 40.219 40.219 38.849 1.371 RESID 644 (N): H 9.102 9.102 8.140 0.962 RESID 645 (S): N 111.225 111.225 111.742 -0.517 RESID 645 (S): HA 3.632 3.632 3.920 -0.288 RESID 645 (S): C 171.965 171.965 173.884 -1.919 RESID 645 (S): CA 56.522 56.522 57.007 -0.485 RESID 645 (S): CB 64.968 64.968 65.229 -0.261 RESID 645 (S): H 6.865 6.865 7.301 -0.436 RESID 646 (R): N 121.944 121.944 124.312 -2.368 RESID 646 (R): HA 3.186 3.186 4.084 -0.898 RESID 646 (R): C 177.709 177.709 178.283 -0.574 RESID 646 (R): CA 59.031 59.031 59.961 -0.930 RESID 646 (R): CB 30.253 30.253 29.988 0.265 RESID 646 (R): H 8.685 8.685 8.538 0.147 RESID 647 (D): N 116.817 116.817 118.621 -1.804 RESID 647 (D): HA 4.295 4.295 4.574 -0.279 RESID 647 (D): C 178.860 178.860 178.549 0.311 RESID 647 (D): CA 57.125 57.125 57.303 -0.178 RESID 647 (D): CB 40.289 40.289 40.483 -0.194 RESID 647 (D): H 8.119 8.119 8.360 -0.241 RESID 648 (E): N 121.231 121.231 120.298 0.933 RESID 648 (E): HA 3.990 3.990 4.048 -0.058 RESID 648 (E): C 177.064 177.064 178.732 -1.668 RESID 648 (E): CA 59.262 59.262 59.504 -0.242 RESID 648 (E): CB 30.138 30.138 29.352 0.786 RESID 648 (E): H 7.799 7.799 8.386 -0.587 RESID 649 (Y): N 122.045 122.045 120.797 1.248 RESID 649 (Y): HA 3.999 3.999 4.091 -0.092 RESID 649 (Y): C 176.140 176.140 177.782 -1.642 RESID 649 (Y): CA 60.669 60.669 59.957 0.712 RESID 649 (Y): CB 38.957 38.957 38.151 0.806 RESID 649 (Y): H 7.338 7.338 8.213 -0.875 RESID 650 (Y): N 115.581 115.581 116.775 -1.194 RESID 650 (Y): HA 3.999 3.999 3.954 0.045 RESID 650 (Y): C 179.058 179.058 178.190 0.868 RESID 650 (Y): CA 60.493 60.493 62.601 -2.108 RESID 650 (Y): CB 37.642 37.642 38.133 -0.491 RESID 650 (Y): H 8.072 8.072 7.882 0.190 RESID 651 (H): N 118.435 118.435 119.804 -1.369 RESID 651 (H): HA 4.313 4.313 4.217 0.096 RESID 651 (H): CA 59.303 59.303 60.137 -0.834 RESID 651 (H): CB 28.256 28.256 30.309 -2.053 RESID 651 (H): H 8.311 8.311 8.080 0.231 RESID 652 (L): N 121.135 121.135 119.709 1.426 RESID 652 (L): HA 3.993 3.993 3.814 0.179 RESID 652 (L): C 180.822 180.822 179.422 1.400 RESID 652 (L): CA 57.893 57.893 58.028 -0.135 RESID 652 (L): CB 42.037 42.037 41.893 0.144 RESID 652 (L): H 9.141 9.141 8.164 0.977 RESID 653 (L): N 120.947 120.947 118.892 2.055 RESID 653 (L): HA 3.833 3.833 3.853 -0.020 RESID 653 (L): C 178.085 178.085 178.889 -0.804 RESID 653 (L): CA 58.338 58.338 58.170 0.168 RESID 653 (L): CB 41.886 41.886 41.289 0.597 RESID 653 (L): H 7.769 7.769 7.434 0.335 RESID 654 (A): N 120.863 120.863 121.226 -0.363 RESID 654 (A): HA 3.884 3.884 3.912 -0.028 RESID 654 (A): C 180.274 180.274 179.497 0.777 RESID 654 (A): CA 55.356 55.356 55.266 0.090 RESID 654 (A): CB 18.190 18.190 17.924 0.266 RESID 654 (A): H 8.111 8.111 8.207 -0.096 RESID 655 (E): N 118.047 118.047 118.837 -0.790 RESID 655 (E): HA 4.018 4.018 3.938 0.080 RESID 655 (E): C 178.311 178.311 178.464 -0.153 RESID 655 (E): CA 59.079 59.079 59.460 -0.381 RESID 655 (E): CB 29.414 29.414 29.284 0.130 RESID 655 (E): H 8.363 8.363 8.446 -0.083 RESID 656 (K): N 120.122 120.122 119.888 0.234 RESID 656 (K): HA 4.050 4.050 4.061 -0.011 RESID 656 (K): C 178.388 178.388 179.105 -0.717 RESID 656 (K): CA 58.129 58.129 59.409 -1.280 RESID 656 (K): CB 31.410 31.410 32.359 -0.949 RESID 656 (K): H 7.852 7.852 7.725 0.127 RESID 657 (I): N 118.294 118.294 119.736 -1.442 RESID 657 (I): HA 3.391 3.391 3.693 -0.302 RESID 657 (I): C 177.061 177.061 177.934 -0.873 RESID 657 (I): CA 66.526 66.526 65.430 1.096 RESID 657 (I): CB 37.900 37.900 38.053 -0.153 RESID 657 (I): H 8.199 8.199 8.185 0.014 RESID 658 (Y): N 119.430 119.430 120.900 -1.470 RESID 658 (Y): HA 4.303 4.303 4.429 -0.126 RESID 658 (Y): C 177.869 177.869 177.762 0.107 RESID 658 (Y): CA 60.869 60.869 59.877 0.992 RESID 658 (Y): CB 38.205 38.205 38.128 0.077 RESID 658 (Y): H 8.066 8.066 8.308 -0.242 RESID 659 (K): N 118.321 118.321 118.941 -0.620 RESID 659 (K): HA 3.814 3.814 3.892 -0.078 RESID 659 (K): C 180.019 180.019 179.151 0.868 RESID 659 (K): CA 59.860 59.860 58.760 1.100 RESID 659 (K): CB 32.691 32.691 31.713 0.978 RESID 659 (K): H 8.309 8.309 7.821 0.488 RESID 660 (I): N 121.103 121.103 120.581 0.522 RESID 660 (I): HA 3.586 3.586 3.640 -0.054 RESID 660 (I): C 177.404 177.404 177.897 -0.493 RESID 660 (I): CA 66.076 66.076 64.944 1.133 RESID 660 (I): CB 38.384 38.384 37.884 0.500 RESID 660 (I): H 8.546 8.546 7.878 0.668 RESID 661 (Q): N 118.093 118.093 118.948 -0.855 RESID 661 (Q): HA 3.931 3.931 3.915 0.016 RESID 661 (Q): C 179.682 179.682 178.297 1.385 RESID 661 (Q): CA 59.868 59.868 59.244 0.624 RESID 661 (Q): CB 28.061 28.061 28.481 -0.420 RESID 661 (Q): H 8.554 8.554 8.136 0.418 RESID 662 (K): N 119.532 119.532 120.050 -0.518 RESID 662 (K): HA 3.961 3.961 3.906 0.055 RESID 662 (K): C 178.745 178.745 179.015 -0.270 RESID 662 (K): CA 58.521 58.521 58.681 -0.161 RESID 662 (K): CB 31.622 31.622 31.817 -0.195 RESID 662 (K): H 8.110 8.110 7.990 0.120 RESID 663 (E): N 121.313 121.313 119.243 2.070 RESID 663 (E): HA 4.021 4.021 4.053 -0.032 RESID 663 (E): C 179.429 179.429 179.705 -0.276 RESID 663 (E): CA 59.493 59.493 59.164 0.329 RESID 663 (E): CB 29.164 29.164 29.315 -0.151 RESID 663 (E): H 8.011 8.011 7.910 0.101 RESID 664 (L): N 119.460 119.460 120.086 -0.626 RESID 664 (L): HA 3.918 3.918 3.951 -0.033 RESID 664 (L): C 178.785 178.785 178.800 -0.015 RESID 664 (L): CA 58.174 58.174 58.035 0.139 RESID 664 (L): CB 41.905 41.905 41.641 0.264 RESID 664 (L): H 8.342 8.342 8.391 -0.049 RESID 665 (E): N 118.822 118.822 117.900 0.922 RESID 665 (E): HA 3.973 3.973 3.927 0.046 RESID 665 (E): C 179.161 179.161 178.809 0.352 RESID 665 (E): CA 58.815 58.815 59.082 -0.267 RESID 665 (E): CB 29.133 29.133 28.939 0.195 RESID 665 (E): H 8.018 8.018 7.874 0.144 RESID 666 (E): N 118.722 118.722 120.890 -2.168 RESID 666 (E): HA 3.972 3.972 3.898 0.074 RESID 666 (E): C 179.536 179.536 178.860 0.676 RESID 666 (E): CA 58.910 58.910 59.522 -0.612 RESID 666 (E): CB 28.881 28.881 29.472 -0.591 RESID 666 (E): H 8.014 8.014 8.268 -0.254 RESID 667 (K): N 119.177 119.177 118.532 0.645 RESID 667 (K): HA 4.141 4.141 4.062 0.079 RESID 667 (K): C 179.425 179.425 179.551 -0.126 RESID 667 (K): CA 57.383 57.383 58.556 -1.173 RESID 667 (K): CB 32.005 32.005 31.969 0.036 RESID 667 (K): H 8.056 8.056 7.777 0.279 RESID 668 (R): N 119.491 119.491 117.990 1.501 RESID 668 (R): HA 3.959 3.959 4.168 -0.209 RESID 668 (R): C 178.260 178.260 178.528 -0.268 RESID 668 (R): CA 58.964 58.964 58.136 0.827 RESID 668 (R): CB 30.211 30.211 30.172 0.039 RESID 668 (R): H 8.218 8.218 7.516 0.702 RESID 669 (R): N 117.972 117.972 120.012 -2.040 RESID 669 (R): HA 4.170 4.170 4.235 -0.065 RESID 669 (R): C 177.325 177.325 177.381 -0.056 RESID 669 (R): CA 57.551 57.551 58.023 -0.472 RESID 669 (R): CB 30.109 30.109 30.300 -0.191 RESID 669 (R): H 7.793 7.793 8.070 -0.277 RESID 670 (S): N 114.336 114.336 112.322 2.014 RESID 670 (S): HA 4.410 4.410 4.531 -0.121 RESID 670 (S): C 174.266 174.266 174.709 -0.443 RESID 670 (S): CA 58.946 58.946 58.548 0.398 RESID 670 (S): CB 63.814 63.814 63.644 0.170 RESID 670 (S): H 7.794 7.794 7.787 0.007 RESID 671 (R): N 122.062 122.062 123.015 -0.953 RESID 671 (R): HA 4.347 4.347 4.156 0.191 RESID 671 (R): C 175.272 175.272 175.398 -0.126 RESID 671 (R): CA 56.121 56.121 56.812 -0.691 RESID 671 (R): CB 30.507 30.507 31.016 -0.509 RESID 671 (R): H 7.740 7.740 7.350 0.390 N HA C CA CB H RESID 588 (R): 4.290 -0.032 0.065 0.001 0.261 0.170 RESID 589 (K): -0.462 -0.086 2.408 -0.765 -0.092 0.520 RESID 590 (G): -1.908 ----- 1.969 2.234 ----- 0.463 RESID 591 (W): -5.768 0.320 0.634 -1.107 -0.534 0.332 RESID 592 (H): 2.801 -0.799 ----- -2.543 -0.878 -1.086 RESID 593 (E): -3.187 -0.342 -0.424 -0.062 -0.664 -0.243 RESID 594 (H): -2.573 -0.005 ----- -0.227 0.077 -0.062 RESID 595 (V): -0.312 0.135 -1.328 0.602 -0.870 0.112 RESID 596 (T): -4.172 -0.121 -0.034 -0.521 -0.185 -0.727 RESID 597 (Q): -2.891 -0.240 0.389 -0.369 -0.609 0.038 RESID 598 (D): -2.398 -0.091 -0.205 -0.581 -0.090 0.565 RESID 599 (L): 2.925 0.168 0.518 0.541 -0.216 -0.342 RESID 600 (R): -0.048 0.189 0.017 0.827 0.149 0.125 RESID 601 (S): -2.016 -0.055 1.118 -0.342 -0.325 0.031 RESID 602 (H): -1.989 0.151 ----- -0.892 -2.160 -0.328 RESID 603 (L): 3.535 0.103 0.227 0.355 -1.564 0.563 RESID 604 (V): 0.438 -0.120 -0.254 1.593 0.966 0.778 RESID 605 (H): -2.408 0.023 ----- -1.102 -1.624 -0.117 RESID 606 (K): -0.150 0.276 -0.096 0.232 ----- 0.531 RESID 607 (L): -0.002 -0.034 -0.589 0.846 0.463 0.218 RESID 608 (V): -0.573 -0.242 -1.288 1.619 0.703 -0.024 RESID 609 (Q): -3.393 -0.146 -0.782 -0.370 0.738 -0.471 RESID 610 (A): -0.704 -0.157 -0.409 -0.722 0.839 0.029 RESID 611 (I): -0.234 -0.365 -2.371 0.230 0.322 0.116 RESID 612 (F): -3.309 0.103 -1.691 -2.997 -1.650 0.314 RESID 613 (P): ----- -0.388 1.670 1.265 0.676 ----- RESID 614 (T): -4.097 0.181 -0.292 -0.969 1.539 0.648 RESID 615 (P): ----- -0.473 0.510 0.457 0.438 ----- RESID 616 (D): -0.671 0.069 -2.620 -0.014 -3.236 0.419 RESID 617 (P): ----- -0.164 1.783 1.163 -0.009 ----- RESID 618 (A): -1.331 -0.226 0.682 0.822 -0.536 -0.482 RESID 619 (A): -0.080 0.195 -0.647 -0.042 0.158 0.107 RESID 620 (L): -2.652 -0.233 0.578 0.188 0.563 -0.770 RESID 621 (K): -1.376 -0.027 0.204 -0.136 0.176 -0.182 RESID 622 (D): 3.325 -0.205 1.120 1.024 1.197 -0.154 RESID 623 (R): 4.925 -0.177 -0.173 0.213 -0.490 0.369 RESID 624 (R): -0.137 -0.215 0.078 -0.211 -1.805 1.260 RESID 625 (M): 1.115 0.462 1.206 -2.570 -1.486 0.162 RESID 626 (E): -0.377 0.113 0.880 -0.855 -0.330 -0.515 RESID 627 (N): -0.169 0.026 -0.455 -0.054 -0.757 -0.082 RESID 628 (L): 4.690 -0.038 -0.420 0.991 0.304 0.295 RESID 629 (V): -0.024 -0.030 -0.613 0.319 0.355 0.571 RESID 630 (A): -1.925 0.018 1.599 0.198 0.057 -0.446 RESID 631 (Y): 0.744 0.189 0.279 0.267 -0.031 -0.255 RESID 632 (A): 1.055 -0.174 -0.589 0.020 1.760 0.166 RESID 633 (K): -2.989 0.082 1.029 1.091 0.879 0.523 RESID 634 (K): 3.641 0.037 -0.175 0.303 0.213 -0.054 RESID 635 (V): 0.199 0.303 0.958 -0.749 0.036 0.082 RESID 636 (E): -0.133 -0.189 -0.615 2.303 0.336 -0.106 RESID 637 (G): -1.381 ----- 0.512 0.579 ----- 0.000 RESID 638 (D): -0.168 0.097 1.342 0.302 -1.009 0.270 RESID 639 (M): 2.307 0.247 -0.638 0.845 0.792 -0.512 RESID 640 (Y): 1.686 0.527 0.661 0.184 1.006 1.254 RESID 641 (E): -1.825 0.425 -0.564 -1.498 0.459 0.517 RESID 642 (S): -2.063 0.137 -1.159 -0.346 1.209 0.419 RESID 643 (A): 1.016 0.124 1.029 -0.137 2.620 -0.160 RESID 644 (N): -0.350 0.744 0.115 -0.097 1.371 0.962 RESID 645 (S): -0.517 -0.288 -1.919 -0.485 -0.261 -0.436 RESID 646 (R): -2.368 -0.898 -0.574 -0.930 0.265 0.147 RESID 647 (D): -1.804 -0.279 0.311 -0.178 -0.194 -0.241 RESID 648 (E): 0.933 -0.058 -1.668 -0.242 0.786 -0.587 RESID 649 (Y): 1.248 -0.092 -1.642 0.712 0.806 -0.875 RESID 650 (Y): -1.194 0.045 0.868 -2.108 -0.491 0.190 RESID 651 (H): -1.369 0.096 ----- -0.834 -2.053 0.231 RESID 652 (L): 1.426 0.179 1.400 -0.135 0.144 0.977 RESID 653 (L): 2.055 -0.020 -0.804 0.168 0.597 0.335 RESID 654 (A): -0.363 -0.028 0.777 0.090 0.266 -0.096 RESID 655 (E): -0.790 0.080 -0.153 -0.381 0.130 -0.083 RESID 656 (K): 0.234 -0.011 -0.717 -1.280 -0.949 0.127 RESID 657 (I): -1.442 -0.302 -0.873 1.096 -0.153 0.014 RESID 658 (Y): -1.470 -0.126 0.107 0.992 0.077 -0.242 RESID 659 (K): -0.620 -0.078 0.868 1.100 0.978 0.488 RESID 660 (I): 0.522 -0.054 -0.493 1.133 0.500 0.668 RESID 661 (Q): -0.855 0.016 1.385 0.624 -0.420 0.418 RESID 662 (K): -0.518 0.055 -0.270 -0.161 -0.195 0.120 RESID 663 (E): 2.070 -0.032 -0.276 0.329 -0.151 0.101 RESID 664 (L): -0.626 -0.033 -0.015 0.139 0.264 -0.049 RESID 665 (E): 0.922 0.046 0.352 -0.267 0.195 0.144 RESID 666 (E): -2.168 0.074 0.676 -0.612 -0.591 -0.254 RESID 667 (K): 0.645 0.079 -0.126 -1.173 0.036 0.279 RESID 668 (R): 1.501 -0.209 -0.268 0.827 0.039 0.702 RESID 669 (R): -2.040 -0.065 -0.056 -0.472 -0.191 -0.277 RESID 670 (S): 2.014 -0.121 -0.443 0.398 0.170 0.007 RESID 671 (R): -0.953 0.191 -0.126 -0.691 -0.509 0.390 DATA CS_STAT_INFO N RMS: 2.077 ppm Count: 82 Average Difference: 0.339 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 87 Average Difference: 0.023 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 80 Average Difference: -0.023 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 85 Average Difference: 0.002 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 82 Average Difference: 0.023 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 82 Average Difference: -0.097 +/- 0.445 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.985 -0.233 RESID 587 (V): HA 4.098 4.098 4.240 -0.142 RESID 587 (V): C 176.340 176.340 176.584 -0.244 RESID 587 (V): CA 62.229 62.229 61.277 0.952 RESID 587 (V): CB 32.782 32.782 32.721 0.061 RESID 587 (V): H 8.027 8.027 7.948 0.079 RESID 588 (R): N 125.669 125.669 121.741 3.928 RESID 588 (R): HA 4.322 4.322 4.242 0.080 RESID 588 (R): C 176.109 176.109 176.418 -0.309 RESID 588 (R): CA 56.167 56.167 56.567 -0.400 RESID 588 (R): CB 30.651 30.651 30.343 0.308 RESID 588 (R): H 8.528 8.528 8.380 0.148 RESID 589 (K): N 121.018 121.018 121.986 -0.968 RESID 589 (K): HA 4.186 4.186 4.155 0.031 RESID 589 (K): C 177.598 177.598 174.823 2.775 RESID 589 (K): CA 54.923 54.923 55.641 -0.718 RESID 589 (K): CB 32.589 32.589 31.994 0.595 RESID 589 (K): H 8.116 8.116 7.714 0.402 RESID 590 (G): N 112.531 112.531 114.189 -1.658 RESID 590 (G): C 176.465 176.465 173.610 2.855 RESID 590 (G): CA 47.196 47.196 45.004 2.192 RESID 590 (G): H 8.669 8.669 8.220 0.449 RESID 591 (W): N 119.435 119.435 121.128 -1.693 RESID 591 (W): HA 4.505 4.505 4.679 -0.174 RESID 591 (W): C 178.177 178.177 175.988 2.189 RESID 591 (W): CA 58.128 58.128 57.818 0.310 RESID 591 (W): CB 27.754 27.754 28.992 -1.238 RESID 591 (W): H 8.026 8.026 7.351 0.675 RESID 592 (H): N 119.340 119.340 118.247 1.093 RESID 592 (H): HA 3.501 3.501 4.820 -1.319 RESID 592 (H): CA 56.278 56.278 57.303 -1.026 RESID 592 (H): CB 28.484 28.484 30.195 -1.711 RESID 592 (H): H 7.165 7.165 8.724 -1.559 RESID 593 (E): N 116.536 116.536 120.054 -3.518 RESID 593 (E): HA 3.980 3.980 4.072 -0.092 RESID 593 (E): C 176.675 176.675 177.229 -0.554 RESID 593 (E): CA 58.108 58.108 58.970 -0.862 RESID 593 (E): CB 29.180 29.180 28.903 0.277 RESID 593 (E): H 7.726 7.726 8.809 -1.083 RESID 594 (H): N 112.885 112.885 114.503 -1.618 RESID 594 (H): HA 4.950 4.950 4.536 0.414 RESID 594 (H): CA 54.264 54.264 56.542 -2.278 RESID 594 (H): CB 29.182 29.182 29.490 -0.308 RESID 594 (H): H 7.530 7.530 8.405 -0.875 RESID 595 (V): N 120.678 120.678 118.023 2.655 RESID 595 (V): HA 4.500 4.500 4.221 0.279 RESID 595 (V): C 174.593 174.593 174.693 -0.100 RESID 595 (V): CA 62.043 62.043 60.881 1.162 RESID 595 (V): CB 33.362 33.362 34.553 -1.191 RESID 595 (V): H 7.492 7.492 7.841 -0.349 RESID 596 (T): N 115.525 115.525 118.436 -2.911 RESID 596 (T): HA 4.494 4.494 4.567 -0.073 RESID 596 (T): C 175.419 175.419 175.624 -0.205 RESID 596 (T): CA 60.001 60.001 60.041 -0.040 RESID 596 (T): CB 71.072 71.072 71.025 0.047 RESID 596 (T): H 7.583 7.583 8.247 -0.664 RESID 597 (Q): N 120.346 120.346 124.521 -4.175 RESID 597 (Q): HA 3.818 3.818 4.029 -0.211 RESID 597 (Q): C 178.079 178.079 177.398 0.681 RESID 597 (Q): CA 58.754 58.754 59.263 -0.509 RESID 597 (Q): CB 28.012 28.012 28.539 -0.527 RESID 597 (Q): H 8.929 8.929 8.911 0.018 RESID 598 (D): N 117.842 117.842 119.860 -2.018 RESID 598 (D): HA 4.340 4.340 4.397 -0.057 RESID 598 (D): C 178.494 178.494 178.593 -0.099 RESID 598 (D): CA 56.893 56.893 57.441 -0.548 RESID 598 (D): CB 40.534 40.534 40.721 -0.187 RESID 598 (D): H 8.382 8.382 7.769 0.613 RESID 599 (L): N 123.174 123.174 120.177 2.997 RESID 599 (L): HA 4.243 4.243 4.007 0.236 RESID 599 (L): C 179.129 179.129 178.383 0.746 RESID 599 (L): CA 58.443 58.443 57.794 0.649 RESID 599 (L): CB 41.634 41.634 41.773 -0.139 RESID 599 (L): H 7.671 7.671 8.019 -0.348 RESID 600 (R): N 118.132 118.132 118.848 -0.716 RESID 600 (R): HA 4.322 4.322 4.060 0.262 RESID 600 (R): C 179.103 179.103 179.166 -0.063 RESID 600 (R): CA 60.396 60.396 59.679 0.717 RESID 600 (R): CB 30.520 30.520 29.982 0.538 RESID 600 (R): H 7.768 7.768 7.668 0.100 RESID 601 (S): N 112.865 112.865 114.379 -1.514 RESID 601 (S): HA 4.134 4.134 4.315 -0.181 RESID 601 (S): C 177.665 177.665 176.742 0.923 RESID 601 (S): CA 61.534 61.534 61.657 -0.123 RESID 601 (S): CB 62.758 62.758 62.888 -0.130 RESID 601 (S): H 8.501 8.501 8.225 0.276 RESID 602 (H): N 121.543 121.543 123.590 -2.047 RESID 602 (H): HA 4.493 4.493 4.402 0.091 RESID 602 (H): CA 58.909 58.909 60.242 -1.333 RESID 602 (H): CB 28.089 28.089 29.941 -1.851 RESID 602 (H): H 8.098 8.098 8.201 -0.103 RESID 603 (L): N 122.394 122.394 119.218 3.176 RESID 603 (L): HA 4.028 4.028 4.022 0.006 RESID 603 (L): C 179.275 179.275 179.002 0.273 RESID 603 (L): CA 58.097 58.097 58.082 0.015 RESID 603 (L): CB 40.222 40.222 41.559 -1.337 RESID 603 (L): H 8.293 8.293 8.034 0.259 RESID 604 (V): N 120.325 120.325 119.432 0.893 RESID 604 (V): HA 3.428 3.428 3.594 -0.166 RESID 604 (V): C 178.026 178.026 178.466 -0.440 RESID 604 (V): CA 67.892 67.892 66.269 1.623 RESID 604 (V): CB 31.603 31.603 30.824 0.779 RESID 604 (V): H 8.409 8.409 7.692 0.717 RESID 605 (H): N 116.275 116.275 118.723 -2.448 RESID 605 (H): HA 4.252 4.252 4.225 0.027 RESID 605 (H): CA 59.091 59.091 60.597 -1.506 RESID 605 (H): CB 27.880 27.880 29.278 -1.398 RESID 605 (H): H 7.908 7.908 7.872 0.036 RESID 606 (K): N 119.506 119.506 119.865 -0.359 RESID 606 (K): HA 4.273 4.273 4.025 0.248 RESID 606 (K): C 178.947 178.947 179.032 -0.085 RESID 606 (K): CA 58.804 58.804 58.740 0.064 RESID 606 (K): H 8.092 8.092 7.629 0.463 RESID 607 (L): N 121.321 121.321 121.753 -0.432 RESID 607 (L): HA 3.958 3.958 3.992 -0.034 RESID 607 (L): C 177.899 177.899 178.579 -0.680 RESID 607 (L): CA 58.826 58.826 58.151 0.675 RESID 607 (L): CB 42.523 42.523 42.085 0.438 RESID 607 (L): H 7.994 7.994 7.762 0.232 RESID 608 (V): N 118.191 118.191 118.789 -0.598 RESID 608 (V): HA 3.347 3.347 3.483 -0.136 RESID 608 (V): C 177.033 177.033 178.022 -0.989 RESID 608 (V): CA 67.943 67.943 66.532 1.411 RESID 608 (V): CB 31.652 31.652 31.564 0.089 RESID 608 (V): H 8.036 8.036 8.154 -0.118 RESID 609 (Q): N 116.772 116.772 120.071 -3.299 RESID 609 (Q): HA 3.888 3.888 4.218 -0.330 RESID 609 (Q): C 176.992 176.992 177.859 -0.867 RESID 609 (Q): CA 58.108 58.108 58.478 -0.370 RESID 609 (Q): CB 29.153 29.153 28.349 0.804 RESID 609 (Q): H 8.108 8.108 8.510 -0.402 RESID 610 (A): N 119.316 119.316 120.887 -1.571 RESID 610 (A): HA 4.033 4.033 4.172 -0.139 RESID 610 (A): C 178.498 178.498 178.898 -0.400 RESID 610 (A): CA 53.778 53.778 54.625 -0.847 RESID 610 (A): CB 19.392 19.392 18.383 1.009 RESID 610 (A): H 7.756 7.756 7.672 0.084 RESID 611 (I): N 115.839 115.839 116.648 -0.809 RESID 611 (I): HA 3.675 3.675 4.072 -0.397 RESID 611 (I): C 174.299 174.299 176.574 -2.275 RESID 611 (I): CA 63.725 63.725 63.454 0.271 RESID 611 (I): CB 39.306 39.306 38.964 0.342 RESID 611 (I): H 7.498 7.498 7.204 0.294 RESID 612 (F): N 116.531 116.531 119.696 -3.165 RESID 612 (F): HA 5.096 5.096 4.905 0.191 RESID 612 (F): C 171.610 171.610 173.666 -2.056 RESID 612 (F): CA 51.716 51.716 55.112 -3.396 RESID 612 (F): CB 39.682 39.682 41.640 -1.958 RESID 612 (F): H 8.235 8.235 8.166 0.069 RESID 613 (P): HA 4.573 4.573 4.690 -0.117 RESID 613 (P): C 178.269 178.269 176.499 1.770 RESID 613 (P): CA 64.778 64.778 63.431 1.347 RESID 613 (P): CB 32.444 32.444 31.997 0.447 RESID 614 (T): N 109.561 109.561 113.095 -3.534 RESID 614 (T): HA 4.470 4.470 4.463 0.007 RESID 614 (T): C 172.048 172.048 173.127 -1.079 RESID 614 (T): CA 58.106 58.106 59.389 -1.283 RESID 614 (T): CB 69.549 69.549 68.773 0.776 RESID 614 (T): H 8.025 8.025 7.422 0.603 RESID 615 (P): HA 3.990 3.990 4.660 -0.670 RESID 615 (P): C 176.462 176.462 176.014 0.448 RESID 615 (P): CA 62.692 62.692 62.311 0.381 RESID 615 (P): CB 31.302 31.302 31.000 0.302 RESID 616 (D): N 122.743 122.743 123.463 -0.720 RESID 616 (D): HA 4.753 4.753 4.888 -0.135 RESID 616 (D): C 174.226 174.226 175.984 -1.758 RESID 616 (D): CA 51.858 51.858 51.022 0.836 RESID 616 (D): CB 39.930 39.930 43.596 -3.666 RESID 616 (D): H 8.145 8.145 7.964 0.181 RESID 617 (P): HA 4.110 4.110 4.297 -0.187 RESID 617 (P): C 178.885 178.885 177.144 1.741 RESID 617 (P): CA 66.015 66.015 65.013 1.002 RESID 617 (P): CB 31.934 31.934 32.072 -0.138 RESID 618 (A): N 118.548 118.548 120.296 -1.748 RESID 618 (A): HA 4.083 4.083 4.267 -0.184 RESID 618 (A): C 180.518 180.518 179.976 0.542 RESID 618 (A): CA 54.722 54.722 54.125 0.597 RESID 618 (A): CB 18.191 18.191 18.329 -0.138 RESID 618 (A): H 8.093 8.093 8.006 0.087 RESID 619 (A): N 122.623 122.623 122.833 -0.210 RESID 619 (A): HA 4.325 4.325 4.061 0.264 RESID 619 (A): C 179.318 179.318 179.844 -0.526 RESID 619 (A): CA 54.685 54.685 54.746 -0.061 RESID 619 (A): CB 18.655 18.655 18.350 0.305 RESID 619 (A): H 8.039 8.039 8.896 -0.857 RESID 620 (L): N 114.041 114.041 116.713 -2.672 RESID 620 (L): HA 4.047 4.047 4.193 -0.146 RESID 620 (L): C 178.288 178.288 177.380 0.908 RESID 620 (L): CA 57.139 57.139 56.987 0.152 RESID 620 (L): CB 42.147 42.147 41.569 0.578 RESID 620 (L): H 7.606 7.606 8.021 -0.415 RESID 621 (K): N 115.255 115.255 115.578 -0.323 RESID 621 (K): HA 4.337 4.337 4.310 0.027 RESID 621 (K): C 175.867 175.867 175.504 0.363 RESID 621 (K): CA 55.453 55.453 55.443 0.010 RESID 621 (K): CB 32.881 32.881 32.762 0.119 RESID 621 (K): H 7.272 7.272 7.487 -0.215 RESID 622 (D): N 123.382 123.382 120.221 3.161 RESID 622 (D): HA 4.493 4.493 4.665 -0.172 RESID 622 (D): C 178.117 178.117 177.027 1.090 RESID 622 (D): CA 53.884 53.884 52.794 1.090 RESID 622 (D): CB 43.987 43.987 42.777 1.210 RESID 622 (D): H 7.454 7.454 7.536 -0.082 RESID 623 (R): N 130.356 130.356 126.487 3.869 RESID 623 (R): HA 4.087 4.087 3.949 0.138 RESID 623 (R): C 178.321 178.321 178.050 0.271 RESID 623 (R): CA 58.789 58.789 58.546 0.243 RESID 623 (R): CB 29.511 29.511 29.872 -0.360 RESID 623 (R): H 9.107 9.107 8.837 0.270 RESID 624 (R): N 119.125 119.125 119.881 -0.756 RESID 624 (R): HA 3.834 3.834 4.011 -0.177 RESID 624 (R): C 178.521 178.521 178.402 0.119 RESID 624 (R): CA 58.679 58.679 59.029 -0.350 RESID 624 (R): CB 28.099 28.099 29.783 -1.684 RESID 624 (R): H 9.582 9.582 7.816 1.766 RESID 625 (M): N 120.202 120.202 118.601 1.601 RESID 625 (M): HA 4.527 4.527 3.970 0.557 RESID 625 (M): C 178.749 178.749 177.820 0.929 RESID 625 (M): CA 56.796 56.796 58.583 -1.787 RESID 625 (M): CB 30.890 30.890 32.221 -1.331 RESID 625 (M): H 7.953 7.953 8.269 -0.316 RESID 626 (E): N 117.897 117.897 120.044 -2.147 RESID 626 (E): HA 4.060 4.060 3.877 0.183 RESID 626 (E): C 179.640 179.640 178.925 0.715 RESID 626 (E): CA 58.980 58.980 59.585 -0.605 RESID 626 (E): CB 28.532 28.532 29.120 -0.588 RESID 626 (E): H 7.431 7.431 8.110 -0.679 RESID 627 (N): N 117.950 117.950 117.620 0.330 RESID 627 (N): HA 4.489 4.489 4.468 0.020 RESID 627 (N): C 177.540 177.540 177.781 -0.241 RESID 627 (N): CA 55.798 55.798 56.744 -0.946 RESID 627 (N): CB 37.504 37.504 38.478 -0.974 RESID 627 (N): H 7.442 7.442 8.208 -0.766 RESID 628 (L): N 124.396 124.396 118.785 5.611 RESID 628 (L): HA 4.189 4.189 4.249 -0.060 RESID 628 (L): C 177.838 177.838 178.258 -0.420 RESID 628 (L): CA 59.342 59.342 57.677 1.665 RESID 628 (L): CB 41.701 41.701 41.475 0.226 RESID 628 (L): H 7.873 7.873 7.298 0.575 RESID 629 (V): N 120.503 120.503 119.909 0.594 RESID 629 (V): HA 3.483 3.483 3.480 0.003 RESID 629 (V): C 177.552 177.552 178.043 -0.491 RESID 629 (V): CA 67.225 67.225 66.635 0.590 RESID 629 (V): CB 31.687 31.687 31.362 0.325 RESID 629 (V): H 8.246 8.246 8.080 0.166 RESID 630 (A): N 120.687 120.687 122.719 -2.032 RESID 630 (A): HA 4.032 4.032 3.949 0.083 RESID 630 (A): C 180.849 180.849 179.102 1.747 RESID 630 (A): CA 55.414 55.414 55.219 0.195 RESID 630 (A): CB 18.092 18.092 18.222 -0.130 RESID 630 (A): H 8.159 8.159 8.243 -0.084 RESID 631 (Y): N 121.083 121.083 119.512 1.571 RESID 631 (Y): HA 4.239 4.239 4.087 0.152 RESID 631 (Y): C 177.591 177.591 176.909 0.682 RESID 631 (Y): CA 61.311 61.311 60.673 0.638 RESID 631 (Y): CB 38.219 38.219 38.131 0.088 RESID 631 (Y): H 8.102 8.102 7.755 0.347 RESID 632 (A): N 122.444 122.444 121.173 1.271 RESID 632 (A): HA 3.682 3.682 3.863 -0.181 RESID 632 (A): C 179.014 179.014 179.718 -0.704 RESID 632 (A): CA 55.342 55.342 55.073 0.269 RESID 632 (A): CB 19.824 19.824 17.924 1.899 RESID 632 (A): H 8.292 8.292 7.474 0.818 RESID 633 (K): N 115.912 115.912 117.956 -2.044 RESID 633 (K): HA 4.010 4.010 3.965 0.045 RESID 633 (K): C 180.004 180.004 179.108 0.896 RESID 633 (K): CA 59.704 59.704 59.130 0.574 RESID 633 (K): CB 32.667 32.667 31.911 0.756 RESID 633 (K): H 8.548 8.548 7.615 0.933 RESID 634 (K): N 123.870 123.870 119.943 3.927 RESID 634 (K): HA 4.012 4.012 3.899 0.113 RESID 634 (K): C 178.603 178.603 178.604 -0.001 RESID 634 (K): CA 59.102 59.102 59.570 -0.468 RESID 634 (K): CB 31.789 31.789 32.087 -0.298 RESID 634 (K): H 7.943 7.943 7.315 0.628 RESID 635 (V): N 119.215 119.215 119.181 0.034 RESID 635 (V): HA 3.676 3.676 3.434 0.242 RESID 635 (V): C 178.574 178.574 177.237 1.337 RESID 635 (V): CA 66.100 66.100 67.062 -0.962 RESID 635 (V): CB 31.611 31.611 31.607 0.004 RESID 635 (V): H 8.165 8.165 7.660 0.505 RESID 636 (E): N 120.094 120.094 119.996 0.098 RESID 636 (E): HA 3.862 3.862 4.079 -0.217 RESID 636 (E): C 178.666 178.666 179.173 -0.507 RESID 636 (E): CA 61.689 61.689 59.375 2.314 RESID 636 (E): CB 28.719 28.719 28.412 0.307 RESID 636 (E): H 8.331 8.331 7.704 0.627 RESID 637 (G): N 106.839 106.839 108.156 -1.317 RESID 637 (G): C 176.614 176.614 176.046 0.568 RESID 637 (G): CA 47.337 47.337 46.735 0.602 RESID 637 (G): H 8.145 8.145 7.649 0.496 RESID 638 (D): N 122.731 122.731 122.708 0.023 RESID 638 (D): HA 4.543 4.543 4.449 0.094 RESID 638 (D): C 180.109 180.109 179.306 0.803 RESID 638 (D): CA 56.894 56.894 56.506 0.388 RESID 638 (D): CB 40.088 40.088 41.131 -1.043 RESID 638 (D): H 8.338 8.338 8.193 0.145 RESID 639 (M): N 121.055 121.055 119.154 1.901 RESID 639 (M): HA 4.389 4.389 4.196 0.193 RESID 639 (M): C 177.737 177.737 178.289 -0.552 RESID 639 (M): CA 58.675 58.675 57.415 1.260 RESID 639 (M): CB 32.530 32.530 31.329 1.201 RESID 639 (M): H 8.193 8.193 8.619 -0.426 RESID 640 (Y): N 121.235 121.235 120.276 0.959 RESID 640 (Y): HA 4.298 4.298 3.802 0.496 RESID 640 (Y): C 178.311 178.311 176.318 1.993 RESID 640 (Y): CA 61.907 61.907 61.280 0.627 RESID 640 (Y): CB 38.950 38.950 37.964 0.986 RESID 640 (Y): H 9.328 9.328 7.823 1.505 RESID 641 (E): N 115.098 115.098 116.830 -1.732 RESID 641 (E): HA 4.366 4.366 3.847 0.519 RESID 641 (E): C 178.006 178.006 179.322 -1.316 RESID 641 (E): CA 57.446 57.446 58.813 -1.367 RESID 641 (E): CB 29.702 29.702 29.211 0.491 RESID 641 (E): H 8.079 8.079 7.703 0.376 RESID 642 (S): N 112.869 112.869 115.597 -2.728 RESID 642 (S): HA 4.394 4.394 4.195 0.199 RESID 642 (S): C 175.251 175.251 176.135 -0.884 RESID 642 (S): CA 60.175 60.175 60.875 -0.700 RESID 642 (S): CB 64.388 64.388 62.896 1.492 RESID 642 (S): H 7.968 7.968 7.727 0.241 RESID 643 (A): N 123.763 123.763 122.538 1.225 RESID 643 (A): HA 4.227 4.227 4.125 0.102 RESID 643 (A): C 177.897 177.897 177.025 0.872 RESID 643 (A): CA 52.599 52.599 52.698 -0.099 RESID 643 (A): CB 19.692 19.692 17.050 2.642 RESID 643 (A): H 8.096 8.096 8.169 -0.073 RESID 644 (N): N 117.176 117.176 116.876 0.300 RESID 644 (N): HA 5.110 5.110 4.576 0.534 RESID 644 (N): C 173.978 173.978 175.212 -1.234 RESID 644 (N): CA 53.354 53.354 53.959 -0.605 RESID 644 (N): CB 40.219 40.219 38.879 1.340 RESID 644 (N): H 9.102 9.102 7.990 1.112 RESID 645 (S): N 111.225 111.225 113.078 -1.853 RESID 645 (S): HA 3.632 3.632 4.899 -1.267 RESID 645 (S): C 171.965 171.965 174.817 -2.852 RESID 645 (S): CA 56.522 56.522 57.203 -0.681 RESID 645 (S): CB 64.968 64.968 66.600 -1.632 RESID 645 (S): H 6.865 6.865 7.398 -0.533 RESID 646 (R): N 121.944 121.944 122.972 -1.028 RESID 646 (R): HA 3.186 3.186 4.044 -0.858 RESID 646 (R): C 177.709 177.709 178.488 -0.779 RESID 646 (R): CA 59.031 59.031 59.408 -0.377 RESID 646 (R): CB 30.253 30.253 29.712 0.541 RESID 646 (R): H 8.685 8.685 9.032 -0.347 RESID 647 (D): N 116.817 116.817 117.637 -0.820 RESID 647 (D): HA 4.295 4.295 4.734 -0.439 RESID 647 (D): C 178.860 178.860 178.433 0.427 RESID 647 (D): CA 57.125 57.125 57.749 -0.624 RESID 647 (D): CB 40.289 40.289 40.690 -0.401 RESID 647 (D): H 8.119 8.119 8.589 -0.470 RESID 648 (E): N 121.231 121.231 120.341 0.890 RESID 648 (E): HA 3.990 3.990 4.056 -0.066 RESID 648 (E): C 177.064 177.064 178.378 -1.314 RESID 648 (E): CA 59.262 59.262 59.236 0.026 RESID 648 (E): CB 30.138 30.138 29.283 0.855 RESID 648 (E): H 7.799 7.799 7.802 -0.003 RESID 649 (Y): N 122.045 122.045 121.006 1.039 RESID 649 (Y): HA 3.999 3.999 4.118 -0.119 RESID 649 (Y): C 176.140 176.140 177.809 -1.669 RESID 649 (Y): CA 60.669 60.669 59.922 0.747 RESID 649 (Y): CB 38.957 38.957 37.923 1.034 RESID 649 (Y): H 7.338 7.338 7.713 -0.375 RESID 650 (Y): N 115.581 115.581 116.554 -0.973 RESID 650 (Y): HA 3.999 3.999 4.059 -0.060 RESID 650 (Y): C 179.058 179.058 178.245 0.813 RESID 650 (Y): CA 60.493 60.493 61.904 -1.411 RESID 650 (Y): CB 37.642 37.642 37.310 0.332 RESID 650 (Y): H 8.072 8.072 7.530 0.542 RESID 651 (H): N 118.435 118.435 120.004 -1.569 RESID 651 (H): HA 4.313 4.313 4.312 0.001 RESID 651 (H): CA 59.303 59.303 60.352 -1.049 RESID 651 (H): CB 28.256 28.256 30.097 -1.841 RESID 651 (H): H 8.311 8.311 7.816 0.495 RESID 652 (L): N 121.135 121.135 119.797 1.338 RESID 652 (L): HA 3.993 3.993 4.083 -0.090 RESID 652 (L): C 180.822 180.822 179.135 1.687 RESID 652 (L): CA 57.893 57.893 58.452 -0.559 RESID 652 (L): CB 42.037 42.037 41.922 0.115 RESID 652 (L): H 9.141 9.141 8.495 0.646 RESID 653 (L): N 120.947 120.947 119.052 1.895 RESID 653 (L): HA 3.833 3.833 3.956 -0.123 RESID 653 (L): C 178.085 178.085 179.039 -0.954 RESID 653 (L): CA 58.338 58.338 58.267 0.071 RESID 653 (L): CB 41.886 41.886 41.371 0.515 RESID 653 (L): H 7.769 7.769 7.594 0.175 RESID 654 (A): N 120.863 120.863 121.252 -0.389 RESID 654 (A): HA 3.884 3.884 3.901 -0.017 RESID 654 (A): C 180.274 180.274 179.598 0.676 RESID 654 (A): CA 55.356 55.356 55.299 0.057 RESID 654 (A): CB 18.190 18.190 17.802 0.388 RESID 654 (A): H 8.111 8.111 8.214 -0.103 RESID 655 (E): N 118.047 118.047 118.850 -0.803 RESID 655 (E): HA 4.018 4.018 4.018 -0.000 RESID 655 (E): C 178.311 178.311 178.777 -0.466 RESID 655 (E): CA 59.079 59.079 59.495 -0.416 RESID 655 (E): CB 29.414 29.414 29.593 -0.179 RESID 655 (E): H 8.363 8.363 8.221 0.142 RESID 656 (K): N 120.122 120.122 119.831 0.291 RESID 656 (K): HA 4.050 4.050 4.145 -0.095 RESID 656 (K): C 178.388 178.388 179.365 -0.977 RESID 656 (K): CA 58.129 58.129 59.372 -1.243 RESID 656 (K): CB 31.410 31.410 32.522 -1.111 RESID 656 (K): H 7.852 7.852 7.972 -0.120 RESID 657 (I): N 118.294 118.294 119.678 -1.384 RESID 657 (I): HA 3.391 3.391 3.716 -0.325 RESID 657 (I): C 177.061 177.061 177.778 -0.717 RESID 657 (I): CA 66.526 66.526 65.345 1.181 RESID 657 (I): CB 37.900 37.900 38.123 -0.223 RESID 657 (I): H 8.199 8.199 8.498 -0.299 RESID 658 (Y): N 119.430 119.430 120.551 -1.121 RESID 658 (Y): HA 4.303 4.303 4.122 0.181 RESID 658 (Y): C 177.869 177.869 177.494 0.375 RESID 658 (Y): CA 60.869 60.869 60.866 0.003 RESID 658 (Y): CB 38.205 38.205 38.171 0.034 RESID 658 (Y): H 8.066 8.066 8.044 0.022 RESID 659 (K): N 118.321 118.321 118.839 -0.518 RESID 659 (K): HA 3.814 3.814 3.920 -0.106 RESID 659 (K): C 180.019 180.019 179.036 0.983 RESID 659 (K): CA 59.860 59.860 58.978 0.882 RESID 659 (K): CB 32.691 32.691 31.703 0.988 RESID 659 (K): H 8.309 8.309 7.899 0.410 RESID 660 (I): N 121.103 121.103 119.702 1.401 RESID 660 (I): HA 3.586 3.586 3.672 -0.086 RESID 660 (I): C 177.404 177.404 177.585 -0.181 RESID 660 (I): CA 66.076 66.076 65.247 0.829 RESID 660 (I): CB 38.384 38.384 37.904 0.479 RESID 660 (I): H 8.546 8.546 7.603 0.943 RESID 661 (Q): N 118.093 118.093 118.108 -0.015 RESID 661 (Q): HA 3.931 3.931 3.871 0.060 RESID 661 (Q): C 179.682 179.682 178.235 1.447 RESID 661 (Q): CA 59.868 59.868 59.136 0.731 RESID 661 (Q): CB 28.061 28.061 28.119 -0.058 RESID 661 (Q): H 8.554 8.554 7.580 0.974 RESID 662 (K): N 119.532 119.532 120.489 -0.957 RESID 662 (K): HA 3.961 3.961 3.885 0.076 RESID 662 (K): C 178.745 178.745 178.989 -0.244 RESID 662 (K): CA 58.521 58.521 58.812 -0.291 RESID 662 (K): CB 31.622 31.622 31.887 -0.265 RESID 662 (K): H 8.110 8.110 7.563 0.547 RESID 663 (E): N 121.313 121.313 119.527 1.786 RESID 663 (E): HA 4.021 4.021 4.050 -0.029 RESID 663 (E): C 179.429 179.429 179.232 0.197 RESID 663 (E): CA 59.493 59.493 58.975 0.518 RESID 663 (E): CB 29.164 29.164 29.344 -0.180 RESID 663 (E): H 8.011 8.011 7.907 0.104 RESID 664 (L): N 119.460 119.460 119.773 -0.313 RESID 664 (L): HA 3.918 3.918 3.910 0.008 RESID 664 (L): C 178.785 178.785 179.032 -0.247 RESID 664 (L): CA 58.174 58.174 58.072 0.102 RESID 664 (L): CB 41.905 41.905 41.505 0.400 RESID 664 (L): H 8.342 8.342 8.592 -0.250 RESID 665 (E): N 118.822 118.822 119.107 -0.285 RESID 665 (E): HA 3.973 3.973 3.930 0.043 RESID 665 (E): C 179.161 179.161 178.936 0.225 RESID 665 (E): CA 58.815 58.815 59.284 -0.469 RESID 665 (E): CB 29.133 29.133 29.165 -0.032 RESID 665 (E): H 8.018 8.018 7.801 0.217 RESID 666 (E): N 118.722 118.722 118.937 -0.215 RESID 666 (E): HA 3.972 3.972 4.081 -0.109 RESID 666 (E): C 179.536 179.536 179.278 0.258 RESID 666 (E): CA 58.910 58.910 58.914 -0.004 RESID 666 (E): CB 28.881 28.881 29.598 -0.717 RESID 666 (E): H 8.014 8.014 7.860 0.154 RESID 667 (K): N 119.177 119.177 117.986 1.191 RESID 667 (K): HA 4.141 4.141 4.095 0.046 RESID 667 (K): C 179.425 179.425 178.995 0.430 RESID 667 (K): CA 57.383 57.383 59.073 -1.690 RESID 667 (K): CB 32.005 32.005 32.300 -0.295 RESID 667 (K): H 8.056 8.056 8.003 0.053 RESID 668 (R): N 119.491 119.491 116.861 2.630 RESID 668 (R): HA 3.959 3.959 4.133 -0.174 RESID 668 (R): C 178.260 178.260 177.110 1.150 RESID 668 (R): CA 58.964 58.964 57.606 1.358 RESID 668 (R): CB 30.211 30.211 29.673 0.538 RESID 668 (R): H 8.218 8.218 8.029 0.189 RESID 669 (R): N 117.972 117.972 120.072 -2.100 RESID 669 (R): HA 4.170 4.170 4.089 0.081 RESID 669 (R): C 177.325 177.325 177.231 0.094 RESID 669 (R): CA 57.551 57.551 58.627 -1.075 RESID 669 (R): CB 30.109 30.109 30.549 -0.440 RESID 669 (R): H 7.793 7.793 7.768 0.025 RESID 670 (S): N 114.336 114.336 111.771 2.565 RESID 670 (S): HA 4.410 4.410 4.476 -0.066 RESID 670 (S): C 174.266 174.266 174.323 -0.057 RESID 670 (S): CA 58.946 58.946 58.366 0.580 RESID 670 (S): CB 63.814 63.814 65.211 -1.397 RESID 670 (S): H 7.794 7.794 7.778 0.016 RESID 671 (R): N 122.062 122.062 121.831 0.231 RESID 671 (R): HA 4.347 4.347 4.027 0.320 RESID 671 (R): C 175.272 175.272 174.436 0.836 RESID 671 (R): CA 56.121 56.121 57.014 -0.893 RESID 671 (R): CB 30.507 30.507 28.633 1.875 RESID 671 (R): H 7.740 7.740 7.768 -0.028 N HA C CA CB H RESID 588 (R): 3.928 0.080 -0.309 -0.400 0.308 0.148 RESID 589 (K): -0.968 0.031 2.775 -0.718 0.595 0.402 RESID 590 (G): -1.658 ----- 2.855 2.192 ----- 0.449 RESID 591 (W): -1.693 -0.174 2.189 0.310 -1.238 0.675 RESID 592 (H): 1.093 -1.319 ----- -1.026 -1.711 -1.559 RESID 593 (E): -3.518 -0.092 -0.554 -0.862 0.277 -1.083 RESID 594 (H): -1.618 0.414 ----- -2.278 -0.308 -0.875 RESID 595 (V): 2.655 0.279 -0.100 1.162 -1.191 -0.349 RESID 596 (T): -2.911 -0.073 -0.205 -0.040 0.047 -0.664 RESID 597 (Q): -4.175 -0.211 0.681 -0.509 -0.527 0.018 RESID 598 (D): -2.018 -0.057 -0.099 -0.548 -0.187 0.613 RESID 599 (L): 2.997 0.236 0.746 0.649 -0.139 -0.348 RESID 600 (R): -0.716 0.262 -0.063 0.717 0.538 0.100 RESID 601 (S): -1.514 -0.181 0.923 -0.123 -0.130 0.276 RESID 602 (H): -2.047 0.091 ----- -1.333 -1.851 -0.103 RESID 603 (L): 3.176 0.006 0.273 0.015 -1.337 0.259 RESID 604 (V): 0.893 -0.166 -0.440 1.623 0.779 0.717 RESID 605 (H): -2.448 0.027 ----- -1.506 -1.398 0.036 RESID 606 (K): -0.359 0.248 -0.085 0.064 ----- 0.463 RESID 607 (L): -0.432 -0.034 -0.680 0.675 0.438 0.232 RESID 608 (V): -0.598 -0.136 -0.989 1.411 0.089 -0.118 RESID 609 (Q): -3.299 -0.330 -0.867 -0.370 0.804 -0.402 RESID 610 (A): -1.571 -0.139 -0.400 -0.847 1.009 0.084 RESID 611 (I): -0.809 -0.397 -2.275 0.271 0.342 0.294 RESID 612 (F): -3.165 0.191 -2.056 -3.396 -1.958 0.069 RESID 613 (P): ----- -0.117 1.770 1.347 0.447 ----- RESID 614 (T): -3.534 0.007 -1.079 -1.283 0.776 0.603 RESID 615 (P): ----- -0.670 0.448 0.381 0.302 ----- RESID 616 (D): -0.720 -0.135 -1.758 0.836 -3.666 0.181 RESID 617 (P): ----- -0.187 1.741 1.002 -0.138 ----- RESID 618 (A): -1.748 -0.184 0.542 0.597 -0.138 0.087 RESID 619 (A): -0.210 0.264 -0.526 -0.061 0.305 -0.857 RESID 620 (L): -2.672 -0.146 0.908 0.152 0.578 -0.415 RESID 621 (K): -0.323 0.027 0.363 0.010 0.119 -0.215 RESID 622 (D): 3.161 -0.172 1.090 1.090 1.210 -0.082 RESID 623 (R): 3.869 0.138 0.271 0.243 -0.360 0.270 RESID 624 (R): -0.756 -0.177 0.119 -0.350 -1.684 1.766 RESID 625 (M): 1.601 0.557 0.929 -1.787 -1.331 -0.316 RESID 626 (E): -2.147 0.183 0.715 -0.605 -0.588 -0.679 RESID 627 (N): 0.330 0.020 -0.241 -0.946 -0.974 -0.766 RESID 628 (L): 5.611 -0.060 -0.420 1.665 0.226 0.575 RESID 629 (V): 0.594 0.003 -0.491 0.590 0.325 0.166 RESID 630 (A): -2.032 0.083 1.747 0.195 -0.130 -0.084 RESID 631 (Y): 1.571 0.152 0.682 0.638 0.088 0.347 RESID 632 (A): 1.271 -0.181 -0.704 0.269 1.899 0.818 RESID 633 (K): -2.044 0.045 0.896 0.574 0.756 0.933 RESID 634 (K): 3.927 0.113 -0.001 -0.468 -0.298 0.628 RESID 635 (V): 0.034 0.242 1.337 -0.962 0.004 0.505 RESID 636 (E): 0.098 -0.217 -0.507 2.314 0.307 0.627 RESID 637 (G): -1.317 ----- 0.568 0.602 ----- 0.496 RESID 638 (D): 0.023 0.094 0.803 0.388 -1.043 0.145 RESID 639 (M): 1.901 0.193 -0.552 1.260 1.201 -0.426 RESID 640 (Y): 0.959 0.496 1.993 0.627 0.986 1.505 RESID 641 (E): -1.732 0.519 -1.316 -1.367 0.491 0.376 RESID 642 (S): -2.728 0.199 -0.884 -0.700 1.492 0.241 RESID 643 (A): 1.225 0.102 0.872 -0.099 2.642 -0.073 RESID 644 (N): 0.300 0.534 -1.234 -0.605 1.340 1.112 RESID 645 (S): -1.853 -1.267 -2.852 -0.681 -1.632 -0.533 RESID 646 (R): -1.028 -0.858 -0.779 -0.377 0.541 -0.347 RESID 647 (D): -0.820 -0.439 0.427 -0.624 -0.401 -0.470 RESID 648 (E): 0.890 -0.066 -1.314 0.026 0.855 -0.003 RESID 649 (Y): 1.039 -0.119 -1.669 0.747 1.034 -0.375 RESID 650 (Y): -0.973 -0.060 0.813 -1.411 0.332 0.542 RESID 651 (H): -1.569 0.001 ----- -1.049 -1.841 0.495 RESID 652 (L): 1.338 -0.090 1.687 -0.559 0.115 0.646 RESID 653 (L): 1.895 -0.123 -0.954 0.071 0.515 0.175 RESID 654 (A): -0.389 -0.017 0.676 0.057 0.388 -0.103 RESID 655 (E): -0.803 -0.000 -0.466 -0.416 -0.179 0.142 RESID 656 (K): 0.291 -0.095 -0.977 -1.243 -1.111 -0.120 RESID 657 (I): -1.384 -0.325 -0.717 1.181 -0.223 -0.299 RESID 658 (Y): -1.121 0.181 0.375 0.003 0.034 0.022 RESID 659 (K): -0.518 -0.106 0.983 0.882 0.988 0.410 RESID 660 (I): 1.401 -0.086 -0.181 0.829 0.479 0.943 RESID 661 (Q): -0.015 0.060 1.447 0.731 -0.058 0.974 RESID 662 (K): -0.957 0.076 -0.244 -0.291 -0.265 0.547 RESID 663 (E): 1.786 -0.029 0.197 0.518 -0.180 0.104 RESID 664 (L): -0.313 0.008 -0.247 0.102 0.400 -0.250 RESID 665 (E): -0.285 0.043 0.225 -0.469 -0.032 0.217 RESID 666 (E): -0.215 -0.109 0.258 -0.004 -0.717 0.154 RESID 667 (K): 1.191 0.046 0.430 -1.690 -0.295 0.053 RESID 668 (R): 2.630 -0.174 1.150 1.358 0.538 0.189 RESID 669 (R): -2.100 0.081 0.094 -1.075 -0.440 0.025 RESID 670 (S): 2.565 -0.066 -0.057 0.580 -1.397 0.016 RESID 671 (R): 0.231 0.320 0.836 -0.893 1.875 -0.028 DATA CS_STAT_INFO N RMS: 1.953 ppm Count: 82 Average Difference: 0.190 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 87 Average Difference: 0.037 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 80 Average Difference: -0.104 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 85 Average Difference: 0.024 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 82 Average Difference: 0.027 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 82 Average Difference: -0.122 +/- 0.539 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 119.283 0.469 RESID 587 (V): HA 4.098 4.098 4.440 -0.342 RESID 587 (V): C 176.340 176.340 176.138 0.202 RESID 587 (V): CA 62.229 62.229 60.807 1.422 RESID 587 (V): CB 32.782 32.782 34.760 -1.978 RESID 587 (V): H 8.027 8.027 8.093 -0.066 RESID 588 (R): N 125.669 125.669 120.228 5.441 RESID 588 (R): HA 4.322 4.322 4.143 0.179 RESID 588 (R): C 176.109 176.109 175.936 0.173 RESID 588 (R): CA 56.167 56.167 56.039 0.127 RESID 588 (R): CB 30.651 30.651 29.500 1.151 RESID 588 (R): H 8.528 8.528 8.497 0.031 RESID 589 (K): N 121.018 121.018 121.073 -0.055 RESID 589 (K): HA 4.186 4.186 3.834 0.352 RESID 589 (K): C 177.598 177.598 175.515 2.083 RESID 589 (K): CA 54.923 54.923 56.595 -1.672 RESID 589 (K): CB 32.589 32.589 32.273 0.317 RESID 589 (K): H 8.116 8.116 7.622 0.494 RESID 590 (G): N 112.531 112.531 113.389 -0.858 RESID 590 (G): C 176.465 176.465 173.828 2.637 RESID 590 (G): CA 47.196 47.196 44.573 2.623 RESID 590 (G): H 8.669 8.669 7.842 0.827 RESID 591 (W): N 119.435 119.435 123.021 -3.586 RESID 591 (W): HA 4.505 4.505 4.295 0.210 RESID 591 (W): C 178.177 178.177 175.959 2.218 RESID 591 (W): CA 58.128 58.128 57.707 0.421 RESID 591 (W): CB 27.754 27.754 28.480 -0.726 RESID 591 (W): H 8.026 8.026 7.196 0.830 RESID 592 (H): N 119.340 119.340 117.670 1.670 RESID 592 (H): HA 3.501 3.501 4.773 -1.272 RESID 592 (H): CA 56.278 56.278 57.075 -0.797 RESID 592 (H): CB 28.484 28.484 30.060 -1.576 RESID 592 (H): H 7.165 7.165 8.639 -1.474 RESID 593 (E): N 116.536 116.536 120.231 -3.695 RESID 593 (E): HA 3.980 3.980 4.151 -0.171 RESID 593 (E): C 176.675 176.675 177.029 -0.354 RESID 593 (E): CA 58.108 58.108 58.766 -0.658 RESID 593 (E): CB 29.180 29.180 29.091 0.089 RESID 593 (E): H 7.726 7.726 8.681 -0.955 RESID 594 (H): N 112.885 112.885 114.488 -1.603 RESID 594 (H): HA 4.950 4.950 4.653 0.297 RESID 594 (H): CA 54.264 54.264 55.210 -0.946 RESID 594 (H): CB 29.182 29.182 29.242 -0.060 RESID 594 (H): H 7.530 7.530 8.405 -0.875 RESID 595 (V): N 120.678 120.678 119.571 1.107 RESID 595 (V): HA 4.500 4.500 4.437 0.063 RESID 595 (V): C 174.593 174.593 175.055 -0.462 RESID 595 (V): CA 62.043 62.043 60.989 1.054 RESID 595 (V): CB 33.362 33.362 34.929 -1.567 RESID 595 (V): H 7.492 7.492 7.684 -0.192 RESID 596 (T): N 115.525 115.525 119.387 -3.862 RESID 596 (T): HA 4.494 4.494 4.636 -0.142 RESID 596 (T): C 175.419 175.419 175.587 -0.168 RESID 596 (T): CA 60.001 60.001 60.481 -0.480 RESID 596 (T): CB 71.072 71.072 71.274 -0.202 RESID 596 (T): H 7.583 7.583 8.356 -0.773 RESID 597 (Q): N 120.346 120.346 123.667 -3.321 RESID 597 (Q): HA 3.818 3.818 4.080 -0.262 RESID 597 (Q): C 178.079 178.079 177.682 0.397 RESID 597 (Q): CA 58.754 58.754 59.175 -0.421 RESID 597 (Q): CB 28.012 28.012 28.588 -0.576 RESID 597 (Q): H 8.929 8.929 8.902 0.027 RESID 598 (D): N 117.842 117.842 120.188 -2.346 RESID 598 (D): HA 4.340 4.340 4.350 -0.010 RESID 598 (D): C 178.494 178.494 178.596 -0.102 RESID 598 (D): CA 56.893 56.893 57.455 -0.562 RESID 598 (D): CB 40.534 40.534 40.597 -0.063 RESID 598 (D): H 8.382 8.382 7.807 0.575 RESID 599 (L): N 123.174 123.174 119.630 3.544 RESID 599 (L): HA 4.243 4.243 4.022 0.221 RESID 599 (L): C 179.129 179.129 178.335 0.794 RESID 599 (L): CA 58.443 58.443 58.130 0.313 RESID 599 (L): CB 41.634 41.634 41.882 -0.248 RESID 599 (L): H 7.671 7.671 8.097 -0.426 RESID 600 (R): N 118.132 118.132 117.634 0.498 RESID 600 (R): HA 4.322 4.322 4.094 0.228 RESID 600 (R): C 179.103 179.103 178.988 0.115 RESID 600 (R): CA 60.396 60.396 59.587 0.809 RESID 600 (R): CB 30.520 30.520 30.187 0.333 RESID 600 (R): H 7.768 7.768 7.553 0.215 RESID 601 (S): N 112.865 112.865 114.682 -1.817 RESID 601 (S): HA 4.134 4.134 4.167 -0.033 RESID 601 (S): C 177.665 177.665 176.480 1.185 RESID 601 (S): CA 61.534 61.534 61.543 -0.009 RESID 601 (S): CB 62.758 62.758 63.086 -0.328 RESID 601 (S): H 8.501 8.501 8.164 0.337 RESID 602 (H): N 121.543 121.543 122.952 -1.409 RESID 602 (H): HA 4.493 4.493 4.185 0.308 RESID 602 (H): CA 58.909 58.909 59.887 -0.978 RESID 602 (H): CB 28.089 28.089 30.187 -2.098 RESID 602 (H): H 8.098 8.098 8.214 -0.116 RESID 603 (L): N 122.394 122.394 118.641 3.753 RESID 603 (L): HA 4.028 4.028 3.896 0.132 RESID 603 (L): C 179.275 179.275 179.030 0.245 RESID 603 (L): CA 58.097 58.097 57.798 0.299 RESID 603 (L): CB 40.222 40.222 41.740 -1.518 RESID 603 (L): H 8.293 8.293 7.583 0.710 RESID 604 (V): N 120.325 120.325 119.860 0.465 RESID 604 (V): HA 3.428 3.428 3.556 -0.128 RESID 604 (V): C 178.026 178.026 177.987 0.039 RESID 604 (V): CA 67.892 67.892 67.177 0.715 RESID 604 (V): CB 31.603 31.603 31.276 0.327 RESID 604 (V): H 8.409 8.409 7.620 0.789 RESID 605 (H): N 116.275 116.275 118.196 -1.921 RESID 605 (H): HA 4.252 4.252 4.165 0.087 RESID 605 (H): CA 59.091 59.091 59.777 -0.686 RESID 605 (H): CB 27.880 27.880 29.505 -1.625 RESID 605 (H): H 7.908 7.908 8.108 -0.200 RESID 606 (K): N 119.506 119.506 120.771 -1.265 RESID 606 (K): HA 4.273 4.273 3.986 0.287 RESID 606 (K): C 178.947 178.947 178.729 0.218 RESID 606 (K): CA 58.804 58.804 59.678 -0.874 RESID 606 (K): H 8.092 8.092 7.679 0.413 RESID 607 (L): N 121.321 121.321 120.924 0.397 RESID 607 (L): HA 3.958 3.958 3.945 0.013 RESID 607 (L): C 177.899 177.899 178.668 -0.769 RESID 607 (L): CA 58.826 58.826 57.916 0.910 RESID 607 (L): CB 42.523 42.523 42.099 0.424 RESID 607 (L): H 7.994 7.994 7.981 0.013 RESID 608 (V): N 118.191 118.191 118.558 -0.367 RESID 608 (V): HA 3.347 3.347 3.527 -0.180 RESID 608 (V): C 177.033 177.033 177.948 -0.915 RESID 608 (V): CA 67.943 67.943 66.531 1.413 RESID 608 (V): CB 31.652 31.652 31.496 0.156 RESID 608 (V): H 8.036 8.036 8.021 0.015 RESID 609 (Q): N 116.772 116.772 120.157 -3.385 RESID 609 (Q): HA 3.888 3.888 3.967 -0.079 RESID 609 (Q): C 176.992 176.992 177.557 -0.565 RESID 609 (Q): CA 58.108 58.108 58.788 -0.680 RESID 609 (Q): CB 29.153 29.153 28.644 0.509 RESID 609 (Q): H 8.108 8.108 8.220 -0.113 RESID 610 (A): N 119.316 119.316 120.188 -0.872 RESID 610 (A): HA 4.033 4.033 4.169 -0.136 RESID 610 (A): C 178.498 178.498 178.824 -0.326 RESID 610 (A): CA 53.778 53.778 54.531 -0.753 RESID 610 (A): CB 19.392 19.392 18.713 0.679 RESID 610 (A): H 7.756 7.756 7.832 -0.076 RESID 611 (I): N 115.839 115.839 115.633 0.206 RESID 611 (I): HA 3.675 3.675 4.075 -0.400 RESID 611 (I): C 174.299 174.299 176.604 -2.305 RESID 611 (I): CA 63.725 63.725 63.377 0.348 RESID 611 (I): CB 39.306 39.306 39.123 0.183 RESID 611 (I): H 7.498 7.498 7.416 0.082 RESID 612 (F): N 116.531 116.531 119.997 -3.466 RESID 612 (F): HA 5.096 5.096 5.005 0.091 RESID 612 (F): C 171.610 171.610 173.431 -1.821 RESID 612 (F): CA 51.716 51.716 54.628 -2.912 RESID 612 (F): CB 39.682 39.682 40.772 -1.090 RESID 612 (F): H 8.235 8.235 7.977 0.258 RESID 613 (P): HA 4.573 4.573 4.471 0.102 RESID 613 (P): C 178.269 178.269 176.386 1.883 RESID 613 (P): CA 64.778 64.778 63.692 1.086 RESID 613 (P): CB 32.444 32.444 31.549 0.895 RESID 614 (T): N 109.561 109.561 112.660 -3.099 RESID 614 (T): HA 4.470 4.470 4.402 0.068 RESID 614 (T): C 172.048 172.048 172.341 -0.293 RESID 614 (T): CA 58.106 58.106 58.451 -0.345 RESID 614 (T): CB 69.549 69.549 68.547 1.002 RESID 614 (T): H 8.025 8.025 7.327 0.698 RESID 615 (P): HA 3.990 3.990 4.451 -0.461 RESID 615 (P): C 176.462 176.462 175.911 0.551 RESID 615 (P): CA 62.692 62.692 62.186 0.506 RESID 615 (P): CB 31.302 31.302 30.652 0.650 RESID 616 (D): N 122.743 122.743 123.799 -1.056 RESID 616 (D): HA 4.753 4.753 4.637 0.116 RESID 616 (D): C 174.226 174.226 176.877 -2.651 RESID 616 (D): CA 51.858 51.858 51.908 -0.050 RESID 616 (D): CB 39.930 39.930 42.806 -2.876 RESID 616 (D): H 8.145 8.145 7.698 0.447 RESID 617 (P): HA 4.110 4.110 4.204 -0.094 RESID 617 (P): C 178.885 178.885 177.467 1.418 RESID 617 (P): CA 66.015 66.015 64.997 1.018 RESID 617 (P): CB 31.934 31.934 31.928 0.006 RESID 618 (A): N 118.548 118.548 120.460 -1.912 RESID 618 (A): HA 4.083 4.083 4.253 -0.170 RESID 618 (A): C 180.518 180.518 179.889 0.629 RESID 618 (A): CA 54.722 54.722 54.473 0.249 RESID 618 (A): CB 18.191 18.191 18.217 -0.026 RESID 618 (A): H 8.093 8.093 8.050 0.043 RESID 619 (A): N 122.623 122.623 122.476 0.147 RESID 619 (A): HA 4.325 4.325 4.124 0.201 RESID 619 (A): C 179.318 179.318 179.994 -0.676 RESID 619 (A): CA 54.685 54.685 54.693 -0.008 RESID 619 (A): CB 18.655 18.655 18.385 0.270 RESID 619 (A): H 8.039 8.039 7.933 0.106 RESID 620 (L): N 114.041 114.041 116.737 -2.696 RESID 620 (L): HA 4.047 4.047 4.229 -0.182 RESID 620 (L): C 178.288 178.288 177.784 0.504 RESID 620 (L): CA 57.139 57.139 57.032 0.107 RESID 620 (L): CB 42.147 42.147 41.497 0.650 RESID 620 (L): H 7.606 7.606 8.065 -0.459 RESID 621 (K): N 115.255 115.255 116.321 -1.066 RESID 621 (K): HA 4.337 4.337 4.384 -0.047 RESID 621 (K): C 175.867 175.867 175.708 0.159 RESID 621 (K): CA 55.453 55.453 55.441 0.012 RESID 621 (K): CB 32.881 32.881 32.813 0.068 RESID 621 (K): H 7.272 7.272 7.495 -0.223 RESID 622 (D): N 123.382 123.382 121.139 2.243 RESID 622 (D): HA 4.493 4.493 4.640 -0.147 RESID 622 (D): C 178.117 178.117 176.725 1.392 RESID 622 (D): CA 53.884 53.884 53.711 0.173 RESID 622 (D): CB 43.987 43.987 42.579 1.408 RESID 622 (D): H 7.454 7.454 7.762 -0.308 RESID 623 (R): N 130.356 130.356 126.230 4.126 RESID 623 (R): HA 4.087 4.087 3.991 0.096 RESID 623 (R): C 178.321 178.321 178.384 -0.063 RESID 623 (R): CA 58.789 58.789 58.000 0.789 RESID 623 (R): CB 29.511 29.511 29.782 -0.271 RESID 623 (R): H 9.107 9.107 8.874 0.233 RESID 624 (R): N 119.125 119.125 119.332 -0.207 RESID 624 (R): HA 3.834 3.834 4.053 -0.219 RESID 624 (R): C 178.521 178.521 178.299 0.222 RESID 624 (R): CA 58.679 58.679 58.992 -0.313 RESID 624 (R): CB 28.099 28.099 29.925 -1.826 RESID 624 (R): H 9.582 9.582 8.289 1.293 RESID 625 (M): N 120.202 120.202 118.617 1.585 RESID 625 (M): HA 4.527 4.527 4.144 0.383 RESID 625 (M): C 178.749 178.749 177.547 1.202 RESID 625 (M): CA 56.796 56.796 59.127 -2.331 RESID 625 (M): CB 30.890 30.890 32.224 -1.334 RESID 625 (M): H 7.953 7.953 7.809 0.144 RESID 626 (E): N 117.897 117.897 118.660 -0.763 RESID 626 (E): HA 4.060 4.060 3.976 0.084 RESID 626 (E): C 179.640 179.640 178.765 0.875 RESID 626 (E): CA 58.980 58.980 60.081 -1.101 RESID 626 (E): CB 28.532 28.532 28.677 -0.145 RESID 626 (E): H 7.431 7.431 7.917 -0.486 RESID 627 (N): N 117.950 117.950 117.153 0.797 RESID 627 (N): HA 4.489 4.489 4.455 0.034 RESID 627 (N): C 177.540 177.540 177.863 -0.323 RESID 627 (N): CA 55.798 55.798 55.892 -0.094 RESID 627 (N): CB 37.504 37.504 38.040 -0.536 RESID 627 (N): H 7.442 7.442 7.640 -0.198 RESID 628 (L): N 124.396 124.396 120.745 3.651 RESID 628 (L): HA 4.189 4.189 4.258 -0.069 RESID 628 (L): C 177.838 177.838 178.163 -0.325 RESID 628 (L): CA 59.342 59.342 58.074 1.268 RESID 628 (L): CB 41.701 41.701 41.693 0.008 RESID 628 (L): H 7.873 7.873 7.290 0.583 RESID 629 (V): N 120.503 120.503 120.373 0.130 RESID 629 (V): HA 3.483 3.483 3.568 -0.085 RESID 629 (V): C 177.552 177.552 178.228 -0.676 RESID 629 (V): CA 67.225 67.225 66.240 0.985 RESID 629 (V): CB 31.687 31.687 30.608 1.079 RESID 629 (V): H 8.246 8.246 8.130 0.116 RESID 630 (A): N 120.687 120.687 123.281 -2.594 RESID 630 (A): HA 4.032 4.032 4.001 0.031 RESID 630 (A): C 180.849 180.849 179.061 1.788 RESID 630 (A): CA 55.414 55.414 55.364 0.050 RESID 630 (A): CB 18.092 18.092 18.404 -0.312 RESID 630 (A): H 8.159 8.159 8.714 -0.555 RESID 631 (Y): N 121.083 121.083 120.603 0.480 RESID 631 (Y): HA 4.239 4.239 4.021 0.218 RESID 631 (Y): C 177.591 177.591 177.319 0.272 RESID 631 (Y): CA 61.311 61.311 61.028 0.283 RESID 631 (Y): CB 38.219 38.219 38.179 0.040 RESID 631 (Y): H 8.102 8.102 8.384 -0.282 RESID 632 (A): N 122.444 122.444 121.186 1.258 RESID 632 (A): HA 3.682 3.682 3.787 -0.105 RESID 632 (A): C 179.014 179.014 179.585 -0.571 RESID 632 (A): CA 55.342 55.342 55.255 0.087 RESID 632 (A): CB 19.824 19.824 18.175 1.649 RESID 632 (A): H 8.292 8.292 8.159 0.134 RESID 633 (K): N 115.912 115.912 119.014 -3.102 RESID 633 (K): HA 4.010 4.010 3.930 0.080 RESID 633 (K): C 180.004 180.004 179.025 0.979 RESID 633 (K): CA 59.704 59.704 58.735 0.969 RESID 633 (K): CB 32.667 32.667 31.848 0.819 RESID 633 (K): H 8.548 8.548 7.943 0.605 RESID 634 (K): N 123.870 123.870 120.158 3.712 RESID 634 (K): HA 4.012 4.012 4.002 0.010 RESID 634 (K): C 178.603 178.603 178.710 -0.107 RESID 634 (K): CA 59.102 59.102 58.869 0.233 RESID 634 (K): CB 31.789 31.789 31.703 0.086 RESID 634 (K): H 7.943 7.943 8.323 -0.380 RESID 635 (V): N 119.215 119.215 119.098 0.117 RESID 635 (V): HA 3.676 3.676 3.500 0.176 RESID 635 (V): C 178.574 178.574 177.984 0.590 RESID 635 (V): CA 66.100 66.100 66.659 -0.560 RESID 635 (V): CB 31.611 31.611 31.098 0.513 RESID 635 (V): H 8.165 8.165 8.059 0.106 RESID 636 (E): N 120.094 120.094 119.958 0.136 RESID 636 (E): HA 3.862 3.862 4.097 -0.235 RESID 636 (E): C 178.666 178.666 179.384 -0.718 RESID 636 (E): CA 61.689 61.689 59.458 2.231 RESID 636 (E): CB 28.719 28.719 28.576 0.143 RESID 636 (E): H 8.331 8.331 8.597 -0.266 RESID 637 (G): N 106.839 106.839 108.353 -1.514 RESID 637 (G): C 176.614 176.614 176.103 0.511 RESID 637 (G): CA 47.337 47.337 46.763 0.574 RESID 637 (G): H 8.145 8.145 8.461 -0.316 RESID 638 (D): N 122.731 122.731 122.775 -0.044 RESID 638 (D): HA 4.543 4.543 4.412 0.131 RESID 638 (D): C 180.109 180.109 179.175 0.934 RESID 638 (D): CA 56.894 56.894 56.943 -0.049 RESID 638 (D): CB 40.088 40.088 41.205 -1.117 RESID 638 (D): H 8.338 8.338 8.325 0.013 RESID 639 (M): N 121.055 121.055 119.300 1.755 RESID 639 (M): HA 4.389 4.389 4.147 0.242 RESID 639 (M): C 177.737 177.737 178.345 -0.608 RESID 639 (M): CA 58.675 58.675 57.810 0.865 RESID 639 (M): CB 32.530 32.530 31.530 1.000 RESID 639 (M): H 8.193 8.193 8.764 -0.571 RESID 640 (Y): N 121.235 121.235 119.406 1.829 RESID 640 (Y): HA 4.298 4.298 3.762 0.536 RESID 640 (Y): C 178.311 178.311 177.765 0.546 RESID 640 (Y): CA 61.907 61.907 61.655 0.252 RESID 640 (Y): CB 38.950 38.950 37.837 1.113 RESID 640 (Y): H 9.328 9.328 8.193 1.135 RESID 641 (E): N 115.098 115.098 117.680 -2.582 RESID 641 (E): HA 4.366 4.366 4.023 0.343 RESID 641 (E): C 178.006 178.006 178.253 -0.247 RESID 641 (E): CA 57.446 57.446 58.837 -1.391 RESID 641 (E): CB 29.702 29.702 29.274 0.428 RESID 641 (E): H 8.079 8.079 7.699 0.380 RESID 642 (S): N 112.869 112.869 115.032 -2.163 RESID 642 (S): HA 4.394 4.394 4.227 0.167 RESID 642 (S): C 175.251 175.251 176.534 -1.283 RESID 642 (S): CA 60.175 60.175 60.679 -0.505 RESID 642 (S): CB 64.388 64.388 63.092 1.296 RESID 642 (S): H 7.968 7.968 7.507 0.461 RESID 643 (A): N 123.763 123.763 123.836 -0.073 RESID 643 (A): HA 4.227 4.227 4.068 0.159 RESID 643 (A): C 177.897 177.897 176.179 1.718 RESID 643 (A): CA 52.599 52.599 52.711 -0.112 RESID 643 (A): CB 19.692 19.692 16.588 3.104 RESID 643 (A): H 8.096 8.096 8.209 -0.113 RESID 644 (N): N 117.176 117.176 116.209 0.967 RESID 644 (N): HA 5.110 5.110 4.525 0.585 RESID 644 (N): C 173.978 173.978 174.706 -0.728 RESID 644 (N): CA 53.354 53.354 54.104 -0.750 RESID 644 (N): CB 40.219 40.219 38.952 1.267 RESID 644 (N): H 9.102 9.102 8.253 0.849 RESID 645 (S): N 111.225 111.225 111.491 -0.266 RESID 645 (S): HA 3.632 3.632 4.909 -1.277 RESID 645 (S): C 171.965 171.965 174.700 -2.735 RESID 645 (S): CA 56.522 56.522 57.402 -0.880 RESID 645 (S): CB 64.968 64.968 66.465 -1.497 RESID 645 (S): H 6.865 6.865 7.499 -0.634 RESID 646 (R): N 121.944 121.944 123.469 -1.525 RESID 646 (R): HA 3.186 3.186 4.149 -0.963 RESID 646 (R): C 177.709 177.709 178.558 -0.849 RESID 646 (R): CA 59.031 59.031 59.856 -0.825 RESID 646 (R): CB 30.253 30.253 29.719 0.534 RESID 646 (R): H 8.685 8.685 9.075 -0.390 RESID 647 (D): N 116.817 116.817 117.736 -0.919 RESID 647 (D): HA 4.295 4.295 4.503 -0.208 RESID 647 (D): C 178.860 178.860 178.382 0.478 RESID 647 (D): CA 57.125 57.125 58.085 -0.960 RESID 647 (D): CB 40.289 40.289 40.662 -0.373 RESID 647 (D): H 8.119 8.119 8.728 -0.609 RESID 648 (E): N 121.231 121.231 120.328 0.903 RESID 648 (E): HA 3.990 3.990 4.034 -0.044 RESID 648 (E): C 177.064 177.064 178.595 -1.531 RESID 648 (E): CA 59.262 59.262 59.475 -0.213 RESID 648 (E): CB 30.138 30.138 29.644 0.494 RESID 648 (E): H 7.799 7.799 8.058 -0.259 RESID 649 (Y): N 122.045 122.045 121.020 1.025 RESID 649 (Y): HA 3.999 3.999 4.179 -0.180 RESID 649 (Y): C 176.140 176.140 177.944 -1.804 RESID 649 (Y): CA 60.669 60.669 59.942 0.727 RESID 649 (Y): CB 38.957 38.957 38.271 0.686 RESID 649 (Y): H 7.338 7.338 8.200 -0.862 RESID 650 (Y): N 115.581 115.581 116.705 -1.124 RESID 650 (Y): HA 3.999 3.999 3.980 0.019 RESID 650 (Y): C 179.058 179.058 178.601 0.457 RESID 650 (Y): CA 60.493 60.493 62.799 -2.306 RESID 650 (Y): CB 37.642 37.642 38.056 -0.414 RESID 650 (Y): H 8.072 8.072 8.059 0.013 RESID 651 (H): N 118.435 118.435 119.165 -0.730 RESID 651 (H): HA 4.313 4.313 4.326 -0.013 RESID 651 (H): CA 59.303 59.303 61.022 -1.718 RESID 651 (H): CB 28.256 28.256 30.189 -1.933 RESID 651 (H): H 8.311 8.311 8.069 0.242 RESID 652 (L): N 121.135 121.135 120.175 0.960 RESID 652 (L): HA 3.993 3.993 4.046 -0.053 RESID 652 (L): C 180.822 180.822 179.087 1.735 RESID 652 (L): CA 57.893 57.893 58.374 -0.481 RESID 652 (L): CB 42.037 42.037 41.907 0.130 RESID 652 (L): H 9.141 9.141 8.315 0.826 RESID 653 (L): N 120.947 120.947 119.203 1.744 RESID 653 (L): HA 3.833 3.833 3.892 -0.059 RESID 653 (L): C 178.085 178.085 178.936 -0.851 RESID 653 (L): CA 58.338 58.338 58.136 0.202 RESID 653 (L): CB 41.886 41.886 41.344 0.541 RESID 653 (L): H 7.769 7.769 7.490 0.279 RESID 654 (A): N 120.863 120.863 121.330 -0.467 RESID 654 (A): HA 3.884 3.884 3.913 -0.029 RESID 654 (A): C 180.274 180.274 179.462 0.812 RESID 654 (A): CA 55.356 55.356 55.258 0.097 RESID 654 (A): CB 18.190 18.190 17.855 0.335 RESID 654 (A): H 8.111 8.111 8.276 -0.165 RESID 655 (E): N 118.047 118.047 118.952 -0.905 RESID 655 (E): HA 4.018 4.018 4.046 -0.028 RESID 655 (E): C 178.311 178.311 178.709 -0.398 RESID 655 (E): CA 59.079 59.079 59.619 -0.540 RESID 655 (E): CB 29.414 29.414 29.589 -0.175 RESID 655 (E): H 8.363 8.363 8.559 -0.196 RESID 656 (K): N 120.122 120.122 120.011 0.111 RESID 656 (K): HA 4.050 4.050 4.114 -0.064 RESID 656 (K): C 178.388 178.388 179.070 -0.682 RESID 656 (K): CA 58.129 58.129 59.540 -1.411 RESID 656 (K): CB 31.410 31.410 32.373 -0.963 RESID 656 (K): H 7.852 7.852 7.827 0.025 RESID 657 (I): N 118.294 118.294 120.090 -1.796 RESID 657 (I): HA 3.391 3.391 3.702 -0.311 RESID 657 (I): C 177.061 177.061 178.040 -0.979 RESID 657 (I): CA 66.526 66.526 65.752 0.774 RESID 657 (I): CB 37.900 37.900 38.007 -0.107 RESID 657 (I): H 8.199 8.199 8.121 0.078 RESID 658 (Y): N 119.430 119.430 121.044 -1.614 RESID 658 (Y): HA 4.303 4.303 4.246 0.057 RESID 658 (Y): C 177.869 177.869 177.778 0.091 RESID 658 (Y): CA 60.869 60.869 60.242 0.627 RESID 658 (Y): CB 38.205 38.205 38.148 0.057 RESID 658 (Y): H 8.066 8.066 8.512 -0.446 RESID 659 (K): N 118.321 118.321 120.356 -2.035 RESID 659 (K): HA 3.814 3.814 3.951 -0.137 RESID 659 (K): C 180.019 180.019 178.946 1.073 RESID 659 (K): CA 59.860 59.860 59.282 0.578 RESID 659 (K): CB 32.691 32.691 31.782 0.910 RESID 659 (K): H 8.309 8.309 8.277 0.032 RESID 660 (I): N 121.103 121.103 119.871 1.232 RESID 660 (I): HA 3.586 3.586 3.569 0.017 RESID 660 (I): C 177.404 177.404 178.122 -0.718 RESID 660 (I): CA 66.076 66.076 65.345 0.731 RESID 660 (I): CB 38.384 38.384 37.809 0.575 RESID 660 (I): H 8.546 8.546 8.356 0.190 RESID 661 (Q): N 118.093 118.093 118.749 -0.656 RESID 661 (Q): HA 3.931 3.931 3.869 0.062 RESID 661 (Q): C 179.682 179.682 178.388 1.294 RESID 661 (Q): CA 59.868 59.868 59.182 0.686 RESID 661 (Q): CB 28.061 28.061 28.424 -0.363 RESID 661 (Q): H 8.554 8.554 8.594 -0.040 RESID 662 (K): N 119.532 119.532 120.431 -0.899 RESID 662 (K): HA 3.961 3.961 3.872 0.089 RESID 662 (K): C 178.745 178.745 179.024 -0.279 RESID 662 (K): CA 58.521 58.521 58.929 -0.408 RESID 662 (K): CB 31.622 31.622 31.851 -0.229 RESID 662 (K): H 8.110 8.110 8.063 0.047 RESID 663 (E): N 121.313 121.313 119.589 1.724 RESID 663 (E): HA 4.021 4.021 4.057 -0.036 RESID 663 (E): C 179.429 179.429 179.265 0.164 RESID 663 (E): CA 59.493 59.493 58.977 0.516 RESID 663 (E): CB 29.164 29.164 29.242 -0.078 RESID 663 (E): H 8.011 8.011 7.837 0.174 RESID 664 (L): N 119.460 119.460 120.010 -0.550 RESID 664 (L): HA 3.918 3.918 3.951 -0.033 RESID 664 (L): C 178.785 178.785 179.341 -0.556 RESID 664 (L): CA 58.174 58.174 57.945 0.229 RESID 664 (L): CB 41.905 41.905 41.616 0.289 RESID 664 (L): H 8.342 8.342 8.543 -0.201 RESID 665 (E): N 118.822 118.822 119.061 -0.239 RESID 665 (E): HA 3.973 3.973 4.008 -0.035 RESID 665 (E): C 179.161 179.161 178.900 0.261 RESID 665 (E): CA 58.815 58.815 59.037 -0.222 RESID 665 (E): CB 29.133 29.133 29.320 -0.187 RESID 665 (E): H 8.018 8.018 8.154 -0.136 RESID 666 (E): N 118.722 118.722 119.382 -0.660 RESID 666 (E): HA 3.972 3.972 4.019 -0.047 RESID 666 (E): C 179.536 179.536 178.897 0.639 RESID 666 (E): CA 58.910 58.910 59.133 -0.223 RESID 666 (E): CB 28.881 28.881 29.504 -0.623 RESID 666 (E): H 8.014 8.014 8.224 -0.210 RESID 667 (K): N 119.177 119.177 118.218 0.959 RESID 667 (K): HA 4.141 4.141 3.976 0.165 RESID 667 (K): C 179.425 179.425 178.954 0.471 RESID 667 (K): CA 57.383 57.383 59.366 -1.983 RESID 667 (K): CB 32.005 32.005 31.990 0.015 RESID 667 (K): H 8.056 8.056 8.365 -0.309 RESID 668 (R): N 119.491 119.491 118.286 1.205 RESID 668 (R): HA 3.959 3.959 4.111 -0.152 RESID 668 (R): C 178.260 178.260 178.067 0.193 RESID 668 (R): CA 58.964 58.964 58.499 0.465 RESID 668 (R): CB 30.211 30.211 29.770 0.441 RESID 668 (R): H 8.218 8.218 7.774 0.444 RESID 669 (R): N 117.972 117.972 117.495 0.477 RESID 669 (R): HA 4.170 4.170 4.202 -0.032 RESID 669 (R): C 177.325 177.325 177.350 -0.025 RESID 669 (R): CA 57.551 57.551 57.594 -0.043 RESID 669 (R): CB 30.109 30.109 29.917 0.192 RESID 669 (R): H 7.793 7.793 7.473 0.320 RESID 670 (S): N 114.336 114.336 112.494 1.842 RESID 670 (S): HA 4.410 4.410 4.430 -0.020 RESID 670 (S): C 174.266 174.266 174.809 -0.543 RESID 670 (S): CA 58.946 58.946 57.937 1.009 RESID 670 (S): CB 63.814 63.814 63.770 0.043 RESID 670 (S): H 7.794 7.794 7.358 0.436 RESID 671 (R): N 122.062 122.062 123.443 -1.381 RESID 671 (R): HA 4.347 4.347 4.223 0.124 RESID 671 (R): C 175.272 175.272 174.777 0.495 RESID 671 (R): CA 56.121 56.121 57.096 -0.976 RESID 671 (R): CB 30.507 30.507 30.643 -0.136 RESID 671 (R): H 7.740 7.740 7.496 0.244 N HA C CA CB H RESID 588 (R): 5.441 0.179 0.173 0.127 1.151 0.031 RESID 589 (K): -0.055 0.352 2.083 -1.672 0.317 0.494 RESID 590 (G): -0.858 ----- 2.637 2.623 ----- 0.827 RESID 591 (W): -3.586 0.210 2.218 0.421 -0.726 0.830 RESID 592 (H): 1.670 -1.272 ----- -0.797 -1.576 -1.474 RESID 593 (E): -3.695 -0.171 -0.354 -0.658 0.089 -0.955 RESID 594 (H): -1.603 0.297 ----- -0.946 -0.060 -0.875 RESID 595 (V): 1.107 0.063 -0.462 1.054 -1.567 -0.192 RESID 596 (T): -3.862 -0.142 -0.168 -0.480 -0.202 -0.773 RESID 597 (Q): -3.321 -0.262 0.397 -0.421 -0.576 0.027 RESID 598 (D): -2.346 -0.010 -0.102 -0.562 -0.063 0.575 RESID 599 (L): 3.544 0.221 0.794 0.313 -0.248 -0.426 RESID 600 (R): 0.498 0.228 0.115 0.809 0.333 0.215 RESID 601 (S): -1.817 -0.033 1.185 -0.009 -0.328 0.337 RESID 602 (H): -1.409 0.308 ----- -0.978 -2.098 -0.116 RESID 603 (L): 3.753 0.132 0.245 0.299 -1.518 0.710 RESID 604 (V): 0.465 -0.128 0.039 0.715 0.327 0.789 RESID 605 (H): -1.921 0.087 ----- -0.686 -1.625 -0.200 RESID 606 (K): -1.265 0.287 0.218 -0.874 ----- 0.413 RESID 607 (L): 0.397 0.013 -0.769 0.910 0.424 0.013 RESID 608 (V): -0.367 -0.180 -0.915 1.413 0.156 0.015 RESID 609 (Q): -3.385 -0.079 -0.565 -0.680 0.509 -0.113 RESID 610 (A): -0.872 -0.136 -0.326 -0.753 0.679 -0.076 RESID 611 (I): 0.206 -0.400 -2.305 0.348 0.183 0.082 RESID 612 (F): -3.466 0.091 -1.821 -2.912 -1.090 0.258 RESID 613 (P): ----- 0.102 1.883 1.086 0.895 ----- RESID 614 (T): -3.099 0.068 -0.293 -0.345 1.002 0.698 RESID 615 (P): ----- -0.461 0.551 0.506 0.650 ----- RESID 616 (D): -1.056 0.116 -2.651 -0.050 -2.876 0.447 RESID 617 (P): ----- -0.094 1.418 1.018 0.006 ----- RESID 618 (A): -1.912 -0.170 0.629 0.249 -0.026 0.043 RESID 619 (A): 0.147 0.201 -0.676 -0.008 0.270 0.106 RESID 620 (L): -2.696 -0.182 0.504 0.107 0.650 -0.459 RESID 621 (K): -1.066 -0.047 0.159 0.012 0.068 -0.223 RESID 622 (D): 2.243 -0.147 1.392 0.173 1.408 -0.308 RESID 623 (R): 4.126 0.096 -0.063 0.789 -0.271 0.233 RESID 624 (R): -0.207 -0.219 0.222 -0.313 -1.826 1.293 RESID 625 (M): 1.585 0.383 1.202 -2.331 -1.334 0.144 RESID 626 (E): -0.763 0.084 0.875 -1.101 -0.145 -0.486 RESID 627 (N): 0.797 0.034 -0.323 -0.094 -0.536 -0.198 RESID 628 (L): 3.651 -0.069 -0.325 1.268 0.008 0.583 RESID 629 (V): 0.130 -0.085 -0.676 0.985 1.079 0.116 RESID 630 (A): -2.594 0.031 1.788 0.050 -0.312 -0.555 RESID 631 (Y): 0.480 0.218 0.272 0.283 0.040 -0.282 RESID 632 (A): 1.258 -0.105 -0.571 0.087 1.649 0.134 RESID 633 (K): -3.102 0.080 0.979 0.969 0.819 0.605 RESID 634 (K): 3.712 0.010 -0.107 0.233 0.086 -0.380 RESID 635 (V): 0.117 0.176 0.590 -0.560 0.513 0.106 RESID 636 (E): 0.136 -0.235 -0.718 2.231 0.143 -0.266 RESID 637 (G): -1.514 ----- 0.511 0.574 ----- -0.316 RESID 638 (D): -0.044 0.131 0.934 -0.049 -1.117 0.013 RESID 639 (M): 1.755 0.242 -0.608 0.865 1.000 -0.571 RESID 640 (Y): 1.829 0.536 0.546 0.252 1.113 1.135 RESID 641 (E): -2.582 0.343 -0.247 -1.391 0.428 0.380 RESID 642 (S): -2.163 0.167 -1.283 -0.505 1.296 0.461 RESID 643 (A): -0.073 0.159 1.718 -0.112 3.104 -0.113 RESID 644 (N): 0.967 0.585 -0.728 -0.750 1.267 0.849 RESID 645 (S): -0.266 -1.277 -2.735 -0.880 -1.497 -0.634 RESID 646 (R): -1.525 -0.963 -0.849 -0.825 0.534 -0.390 RESID 647 (D): -0.919 -0.208 0.478 -0.960 -0.373 -0.609 RESID 648 (E): 0.903 -0.044 -1.531 -0.213 0.494 -0.259 RESID 649 (Y): 1.025 -0.180 -1.804 0.727 0.686 -0.862 RESID 650 (Y): -1.124 0.019 0.457 -2.306 -0.414 0.013 RESID 651 (H): -0.730 -0.013 ----- -1.718 -1.933 0.242 RESID 652 (L): 0.960 -0.053 1.735 -0.481 0.130 0.826 RESID 653 (L): 1.744 -0.059 -0.851 0.202 0.541 0.279 RESID 654 (A): -0.467 -0.029 0.812 0.097 0.335 -0.165 RESID 655 (E): -0.905 -0.028 -0.398 -0.540 -0.175 -0.196 RESID 656 (K): 0.111 -0.064 -0.682 -1.411 -0.963 0.025 RESID 657 (I): -1.796 -0.311 -0.979 0.774 -0.107 0.078 RESID 658 (Y): -1.614 0.057 0.091 0.627 0.057 -0.446 RESID 659 (K): -2.035 -0.137 1.073 0.578 0.910 0.032 RESID 660 (I): 1.232 0.017 -0.718 0.731 0.575 0.190 RESID 661 (Q): -0.656 0.062 1.294 0.686 -0.363 -0.040 RESID 662 (K): -0.899 0.089 -0.279 -0.408 -0.229 0.047 RESID 663 (E): 1.724 -0.036 0.164 0.516 -0.078 0.174 RESID 664 (L): -0.550 -0.033 -0.556 0.229 0.289 -0.201 RESID 665 (E): -0.239 -0.035 0.261 -0.222 -0.187 -0.136 RESID 666 (E): -0.660 -0.047 0.639 -0.223 -0.623 -0.210 RESID 667 (K): 0.959 0.165 0.471 -1.983 0.015 -0.309 RESID 668 (R): 1.205 -0.152 0.193 0.465 0.441 0.444 RESID 669 (R): 0.477 -0.032 -0.025 -0.043 0.192 0.320 RESID 670 (S): 1.842 -0.020 -0.543 1.009 0.043 0.436 RESID 671 (R): -1.381 0.124 0.495 -0.976 -0.136 0.244 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 82 Average Difference: 0.241 +/- 1.937 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 87 Average Difference: 0.018 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 80 Average Difference: -0.070 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 85 Average Difference: 0.052 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 82 Average Difference: 0.028 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 82 Average Difference: -0.030 +/- 0.485 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 587 (V): N 119.752 119.752 117.237 2.515 RESID 587 (V): HA 4.098 4.098 3.815 0.283 RESID 587 (V): C 176.340 176.340 174.751 1.589 RESID 587 (V): CA 62.229 62.229 63.529 -1.300 RESID 587 (V): CB 32.782 32.782 31.885 0.897 RESID 587 (V): H 8.027 8.027 8.219 -0.192 RESID 588 (R): N 125.669 125.669 120.085 5.584 RESID 588 (R): HA 4.322 4.322 4.400 -0.078 RESID 588 (R): C 176.109 176.109 175.428 0.681 RESID 588 (R): CA 56.167 56.167 56.352 -0.185 RESID 588 (R): CB 30.651 30.651 30.613 0.038 RESID 588 (R): H 8.528 8.528 8.275 0.253 RESID 589 (K): N 121.018 121.018 122.576 -1.558 RESID 589 (K): HA 4.186 4.186 4.119 0.067 RESID 589 (K): C 177.598 177.598 174.740 2.858 RESID 589 (K): CA 54.923 54.923 55.812 -0.889 RESID 589 (K): CB 32.589 32.589 31.417 1.172 RESID 589 (K): H 8.116 8.116 7.758 0.358 RESID 590 (G): N 112.531 112.531 113.909 -1.378 RESID 590 (G): C 176.465 176.465 173.480 2.985 RESID 590 (G): CA 47.196 47.196 45.048 2.148 RESID 590 (G): H 8.669 8.669 8.073 0.596 RESID 591 (W): N 119.435 119.435 119.488 -0.053 RESID 591 (W): HA 4.505 4.505 4.541 -0.036 RESID 591 (W): C 178.177 178.177 176.235 1.942 RESID 591 (W): CA 58.128 58.128 57.659 0.469 RESID 591 (W): CB 27.754 27.754 29.272 -1.518 RESID 591 (W): H 8.026 8.026 6.950 1.076 RESID 592 (H): N 119.340 119.340 117.013 2.327 RESID 592 (H): HA 3.501 3.501 4.513 -1.012 RESID 592 (H): CA 56.278 56.278 56.472 -0.194 RESID 592 (H): CB 28.484 28.484 30.244 -1.760 RESID 592 (H): H 7.165 7.165 8.592 -1.427 RESID 593 (E): N 116.536 116.536 119.414 -2.878 RESID 593 (E): HA 3.980 3.980 4.024 -0.044 RESID 593 (E): C 176.675 176.675 176.713 -0.038 RESID 593 (E): CA 58.108 58.108 58.235 -0.127 RESID 593 (E): CB 29.180 29.180 28.265 0.915 RESID 593 (E): H 7.726 7.726 8.344 -0.618 RESID 594 (H): N 112.885 112.885 114.407 -1.522 RESID 594 (H): HA 4.950 4.950 4.732 0.218 RESID 594 (H): CA 54.264 54.264 54.667 -0.403 RESID 594 (H): CB 29.182 29.182 28.099 1.083 RESID 594 (H): H 7.530 7.530 8.037 -0.507 RESID 595 (V): N 120.678 120.678 119.412 1.266 RESID 595 (V): HA 4.500 4.500 4.367 0.133 RESID 595 (V): C 174.593 174.593 174.575 0.018 RESID 595 (V): CA 62.043 62.043 60.964 1.079 RESID 595 (V): CB 33.362 33.362 34.478 -1.117 RESID 595 (V): H 7.492 7.492 7.427 0.065 RESID 596 (T): N 115.525 115.525 117.722 -2.197 RESID 596 (T): HA 4.494 4.494 4.522 -0.028 RESID 596 (T): C 175.419 175.419 175.681 -0.262 RESID 596 (T): CA 60.001 60.001 61.014 -1.013 RESID 596 (T): CB 71.072 71.072 71.099 -0.027 RESID 596 (T): H 7.583 7.583 8.347 -0.764 RESID 597 (Q): N 120.346 120.346 125.007 -4.661 RESID 597 (Q): HA 3.818 3.818 4.080 -0.262 RESID 597 (Q): C 178.079 178.079 177.478 0.601 RESID 597 (Q): CA 58.754 58.754 59.175 -0.421 RESID 597 (Q): CB 28.012 28.012 28.602 -0.590 RESID 597 (Q): H 8.929 8.929 8.894 0.035 RESID 598 (D): N 117.842 117.842 120.243 -2.401 RESID 598 (D): HA 4.340 4.340 4.392 -0.052 RESID 598 (D): C 178.494 178.494 178.778 -0.284 RESID 598 (D): CA 56.893 56.893 57.648 -0.755 RESID 598 (D): CB 40.534 40.534 40.705 -0.171 RESID 598 (D): H 8.382 8.382 7.849 0.533 RESID 599 (L): N 123.174 123.174 120.049 3.125 RESID 599 (L): HA 4.243 4.243 4.073 0.170 RESID 599 (L): C 179.129 179.129 178.530 0.599 RESID 599 (L): CA 58.443 58.443 57.797 0.646 RESID 599 (L): CB 41.634 41.634 41.826 -0.192 RESID 599 (L): H 7.671 7.671 7.993 -0.322 RESID 600 (R): N 118.132 118.132 118.246 -0.114 RESID 600 (R): HA 4.322 4.322 4.089 0.233 RESID 600 (R): C 179.103 179.103 179.049 0.054 RESID 600 (R): CA 60.396 60.396 59.498 0.898 RESID 600 (R): CB 30.520 30.520 30.227 0.293 RESID 600 (R): H 7.768 7.768 7.589 0.179 RESID 601 (S): N 112.865 112.865 115.206 -2.341 RESID 601 (S): HA 4.134 4.134 4.172 -0.038 RESID 601 (S): C 177.665 177.665 176.918 0.747 RESID 601 (S): CA 61.534 61.534 61.967 -0.433 RESID 601 (S): CB 62.758 62.758 62.999 -0.241 RESID 601 (S): H 8.501 8.501 8.559 -0.058 RESID 602 (H): N 121.543 121.543 122.343 -0.800 RESID 602 (H): HA 4.493 4.493 4.359 0.134 RESID 602 (H): CA 58.909 58.909 60.277 -1.368 RESID 602 (H): CB 28.089 28.089 29.930 -1.841 RESID 602 (H): H 8.098 8.098 8.048 0.050 RESID 603 (L): N 122.394 122.394 119.592 2.802 RESID 603 (L): HA 4.028 4.028 3.962 0.066 RESID 603 (L): C 179.275 179.275 178.747 0.528 RESID 603 (L): CA 58.097 58.097 57.963 0.134 RESID 603 (L): CB 40.222 40.222 41.487 -1.265 RESID 603 (L): H 8.293 8.293 7.647 0.646 RESID 604 (V): N 120.325 120.325 119.599 0.726 RESID 604 (V): HA 3.428 3.428 3.547 -0.119 RESID 604 (V): C 178.026 178.026 178.363 -0.337 RESID 604 (V): CA 67.892 67.892 66.356 1.536 RESID 604 (V): CB 31.603 31.603 30.732 0.871 RESID 604 (V): H 8.409 8.409 7.553 0.856 RESID 605 (H): N 116.275 116.275 118.475 -2.200 RESID 605 (H): HA 4.252 4.252 4.233 0.019 RESID 605 (H): CA 59.091 59.091 60.406 -1.315 RESID 605 (H): CB 27.880 27.880 29.507 -1.627 RESID 605 (H): H 7.908 7.908 7.756 0.152 RESID 606 (K): N 119.506 119.506 120.245 -0.739 RESID 606 (K): HA 4.273 4.273 4.047 0.226 RESID 606 (K): C 178.947 178.947 178.994 -0.047 RESID 606 (K): CA 58.804 58.804 59.723 -0.919 RESID 606 (K): H 8.092 8.092 7.828 0.264 RESID 607 (L): N 121.321 121.321 121.186 0.135 RESID 607 (L): HA 3.958 3.958 3.987 -0.029 RESID 607 (L): C 177.899 177.899 178.423 -0.524 RESID 607 (L): CA 58.826 58.826 57.910 0.916 RESID 607 (L): CB 42.523 42.523 42.044 0.479 RESID 607 (L): H 7.994 7.994 7.797 0.197 RESID 608 (V): N 118.191 118.191 119.226 -1.035 RESID 608 (V): HA 3.347 3.347 3.604 -0.257 RESID 608 (V): C 177.033 177.033 178.190 -1.157 RESID 608 (V): CA 67.943 67.943 66.441 1.502 RESID 608 (V): CB 31.652 31.652 30.921 0.731 RESID 608 (V): H 8.036 8.036 8.083 -0.047 RESID 609 (Q): N 116.772 116.772 119.851 -3.079 RESID 609 (Q): HA 3.888 3.888 4.210 -0.322 RESID 609 (Q): C 176.992 176.992 177.445 -0.453 RESID 609 (Q): CA 58.108 58.108 58.553 -0.445 RESID 609 (Q): CB 29.153 29.153 28.802 0.351 RESID 609 (Q): H 8.108 8.108 8.525 -0.417 RESID 610 (A): N 119.316 119.316 120.544 -1.228 RESID 610 (A): HA 4.033 4.033 4.208 -0.175 RESID 610 (A): C 178.498 178.498 178.730 -0.232 RESID 610 (A): CA 53.778 53.778 54.486 -0.708 RESID 610 (A): CB 19.392 19.392 18.770 0.622 RESID 610 (A): H 7.756 7.756 7.781 -0.025 RESID 611 (I): N 115.839 115.839 115.941 -0.102 RESID 611 (I): HA 3.675 3.675 4.087 -0.412 RESID 611 (I): C 174.299 174.299 176.614 -2.315 RESID 611 (I): CA 63.725 63.725 63.383 0.342 RESID 611 (I): CB 39.306 39.306 39.116 0.190 RESID 611 (I): H 7.498 7.498 7.324 0.174 RESID 612 (F): N 116.531 116.531 119.449 -2.918 RESID 612 (F): HA 5.096 5.096 5.002 0.094 RESID 612 (F): C 171.610 171.610 173.503 -1.893 RESID 612 (F): CA 51.716 51.716 54.996 -3.280 RESID 612 (F): CB 39.682 39.682 41.418 -1.736 RESID 612 (F): H 8.235 8.235 8.089 0.146 RESID 613 (P): HA 4.573 4.573 4.417 0.156 RESID 613 (P): C 178.269 178.269 176.301 1.968 RESID 613 (P): CA 64.778 64.778 63.843 0.935 RESID 613 (P): CB 32.444 32.444 32.061 0.383 RESID 614 (T): N 109.561 109.561 113.588 -4.027 RESID 614 (T): HA 4.470 4.470 4.488 -0.018 RESID 614 (T): C 172.048 172.048 172.781 -0.733 RESID 614 (T): CA 58.106 58.106 58.725 -0.619 RESID 614 (T): CB 69.549 69.549 68.508 1.041 RESID 614 (T): H 8.025 8.025 7.351 0.674 RESID 615 (P): HA 3.990 3.990 4.554 -0.564 RESID 615 (P): C 176.462 176.462 175.995 0.467 RESID 615 (P): CA 62.692 62.692 62.390 0.302 RESID 615 (P): CB 31.302 31.302 30.876 0.426 RESID 616 (D): N 122.743 122.743 124.323 -1.580 RESID 616 (D): HA 4.753 4.753 4.711 0.042 RESID 616 (D): C 174.226 174.226 176.854 -2.628 RESID 616 (D): CA 51.858 51.858 51.776 0.082 RESID 616 (D): CB 39.930 39.930 43.251 -3.321 RESID 616 (D): H 8.145 8.145 7.820 0.325 RESID 617 (P): HA 4.110 4.110 4.283 -0.173 RESID 617 (P): C 178.885 178.885 176.796 2.089 RESID 617 (P): CA 66.015 66.015 64.768 1.247 RESID 617 (P): CB 31.934 31.934 31.932 0.002 RESID 618 (A): N 118.548 118.548 119.353 -0.805 RESID 618 (A): HA 4.083 4.083 4.381 -0.298 RESID 618 (A): C 180.518 180.518 179.722 0.796 RESID 618 (A): CA 54.722 54.722 53.326 1.396 RESID 618 (A): CB 18.191 18.191 19.271 -1.081 RESID 618 (A): H 8.093 8.093 8.342 -0.249 RESID 619 (A): N 122.623 122.623 122.978 -0.355 RESID 619 (A): HA 4.325 4.325 4.102 0.223 RESID 619 (A): C 179.318 179.318 179.889 -0.571 RESID 619 (A): CA 54.685 54.685 54.740 -0.055 RESID 619 (A): CB 18.655 18.655 18.405 0.250 RESID 619 (A): H 8.039 8.039 8.213 -0.174 RESID 620 (L): N 114.041 114.041 117.070 -3.029 RESID 620 (L): HA 4.047 4.047 4.210 -0.163 RESID 620 (L): C 178.288 178.288 177.595 0.693 RESID 620 (L): CA 57.139 57.139 57.205 -0.066 RESID 620 (L): CB 42.147 42.147 41.517 0.630 RESID 620 (L): H 7.606 7.606 8.162 -0.556 RESID 621 (K): N 115.255 115.255 115.937 -0.682 RESID 621 (K): HA 4.337 4.337 4.314 0.023 RESID 621 (K): C 175.867 175.867 175.580 0.287 RESID 621 (K): CA 55.453 55.453 55.598 -0.145 RESID 621 (K): CB 32.881 32.881 32.799 0.082 RESID 621 (K): H 7.272 7.272 7.451 -0.179 RESID 622 (D): N 123.382 123.382 120.307 3.075 RESID 622 (D): HA 4.493 4.493 4.676 -0.183 RESID 622 (D): C 178.117 178.117 177.029 1.088 RESID 622 (D): CA 53.884 53.884 52.950 0.934 RESID 622 (D): CB 43.987 43.987 42.654 1.333 RESID 622 (D): H 7.454 7.454 7.649 -0.195 RESID 623 (R): N 130.356 130.356 126.557 3.799 RESID 623 (R): HA 4.087 4.087 3.944 0.143 RESID 623 (R): C 178.321 178.321 177.931 0.390 RESID 623 (R): CA 58.789 58.789 58.858 -0.069 RESID 623 (R): CB 29.511 29.511 30.072 -0.561 RESID 623 (R): H 9.107 9.107 8.839 0.268 RESID 624 (R): N 119.125 119.125 119.492 -0.367 RESID 624 (R): HA 3.834 3.834 4.044 -0.210 RESID 624 (R): C 178.521 178.521 178.457 0.064 RESID 624 (R): CA 58.679 58.679 58.768 -0.089 RESID 624 (R): CB 28.099 28.099 29.701 -1.602 RESID 624 (R): H 9.582 9.582 7.876 1.706 RESID 625 (M): N 120.202 120.202 118.837 1.365 RESID 625 (M): HA 4.527 4.527 4.052 0.475 RESID 625 (M): C 178.749 178.749 177.818 0.931 RESID 625 (M): CA 56.796 56.796 58.591 -1.795 RESID 625 (M): CB 30.890 30.890 32.382 -1.492 RESID 625 (M): H 7.953 7.953 8.422 -0.469 RESID 626 (E): N 117.897 117.897 120.053 -2.156 RESID 626 (E): HA 4.060 4.060 3.881 0.179 RESID 626 (E): C 179.640 179.640 178.679 0.961 RESID 626 (E): CA 58.980 58.980 59.529 -0.549 RESID 626 (E): CB 28.532 28.532 28.968 -0.436 RESID 626 (E): H 7.431 7.431 7.915 -0.484 RESID 627 (N): N 117.950 117.950 117.334 0.616 RESID 627 (N): HA 4.489 4.489 4.423 0.066 RESID 627 (N): C 177.540 177.540 177.851 -0.311 RESID 627 (N): CA 55.798 55.798 55.988 -0.190 RESID 627 (N): CB 37.504 37.504 38.561 -1.057 RESID 627 (N): H 7.442 7.442 7.809 -0.367 RESID 628 (L): N 124.396 124.396 119.709 4.687 RESID 628 (L): HA 4.189 4.189 4.244 -0.055 RESID 628 (L): C 177.838 177.838 178.333 -0.495 RESID 628 (L): CA 59.342 59.342 58.052 1.290 RESID 628 (L): CB 41.701 41.701 41.473 0.228 RESID 628 (L): H 7.873 7.873 7.475 0.398 RESID 629 (V): N 120.503 120.503 120.516 -0.013 RESID 629 (V): HA 3.483 3.483 3.554 -0.071 RESID 629 (V): C 177.552 177.552 177.941 -0.389 RESID 629 (V): CA 67.225 67.225 67.019 0.206 RESID 629 (V): CB 31.687 31.687 30.998 0.689 RESID 629 (V): H 8.246 8.246 7.879 0.367 RESID 630 (A): N 120.687 120.687 123.207 -2.520 RESID 630 (A): HA 4.032 4.032 3.964 0.068 RESID 630 (A): C 180.849 180.849 179.111 1.738 RESID 630 (A): CA 55.414 55.414 55.343 0.071 RESID 630 (A): CB 18.092 18.092 18.359 -0.267 RESID 630 (A): H 8.159 8.159 8.531 -0.372 RESID 631 (Y): N 121.083 121.083 120.233 0.850 RESID 631 (Y): HA 4.239 4.239 4.071 0.168 RESID 631 (Y): C 177.591 177.591 177.191 0.400 RESID 631 (Y): CA 61.311 61.311 60.459 0.852 RESID 631 (Y): CB 38.219 38.219 38.170 0.049 RESID 631 (Y): H 8.102 8.102 7.902 0.200 RESID 632 (A): N 122.444 122.444 121.499 0.945 RESID 632 (A): HA 3.682 3.682 3.774 -0.092 RESID 632 (A): C 179.014 179.014 179.617 -0.603 RESID 632 (A): CA 55.342 55.342 55.186 0.156 RESID 632 (A): CB 19.824 19.824 18.064 1.760 RESID 632 (A): H 8.292 8.292 7.773 0.519 RESID 633 (K): N 115.912 115.912 118.483 -2.571 RESID 633 (K): HA 4.010 4.010 3.986 0.024 RESID 633 (K): C 180.004 180.004 179.108 0.896 RESID 633 (K): CA 59.704 59.704 58.313 1.391 RESID 633 (K): CB 32.667 32.667 31.796 0.871 RESID 633 (K): H 8.548 8.548 8.055 0.493 RESID 634 (K): N 123.870 123.870 119.958 3.912 RESID 634 (K): HA 4.012 4.012 4.016 -0.004 RESID 634 (K): C 178.603 178.603 178.754 -0.151 RESID 634 (K): CA 59.102 59.102 58.715 0.387 RESID 634 (K): CB 31.789 31.789 31.768 0.021 RESID 634 (K): H 7.943 7.943 8.076 -0.133 RESID 635 (V): N 119.215 119.215 118.879 0.336 RESID 635 (V): HA 3.676 3.676 3.480 0.196 RESID 635 (V): C 178.574 178.574 177.310 1.264 RESID 635 (V): CA 66.100 66.100 66.805 -0.705 RESID 635 (V): CB 31.611 31.611 30.710 0.901 RESID 635 (V): H 8.165 8.165 8.170 -0.005 RESID 636 (E): N 120.094 120.094 120.404 -0.310 RESID 636 (E): HA 3.862 3.862 3.960 -0.098 RESID 636 (E): C 178.666 178.666 179.178 -0.512 RESID 636 (E): CA 61.689 61.689 59.719 1.970 RESID 636 (E): CB 28.719 28.719 29.133 -0.414 RESID 636 (E): H 8.331 8.331 7.890 0.441 RESID 637 (G): N 106.839 106.839 107.728 -0.889 RESID 637 (G): C 176.614 176.614 176.049 0.565 RESID 637 (G): CA 47.337 47.337 46.951 0.386 RESID 637 (G): H 8.145 8.145 8.028 0.117 RESID 638 (D): N 122.731 122.731 123.302 -0.571 RESID 638 (D): HA 4.543 4.543 4.423 0.120 RESID 638 (D): C 180.109 180.109 178.644 1.465 RESID 638 (D): CA 56.894 56.894 57.078 -0.184 RESID 638 (D): CB 40.088 40.088 41.164 -1.076 RESID 638 (D): H 8.338 8.338 8.397 -0.059 RESID 639 (M): N 121.055 121.055 118.445 2.610 RESID 639 (M): HA 4.389 4.389 4.235 0.154 RESID 639 (M): C 177.737 177.737 178.410 -0.673 RESID 639 (M): CA 58.675 58.675 57.098 1.577 RESID 639 (M): CB 32.530 32.530 31.459 1.071 RESID 639 (M): H 8.193 8.193 8.634 -0.441 RESID 640 (Y): N 121.235 121.235 120.497 0.738 RESID 640 (Y): HA 4.298 4.298 3.750 0.548 RESID 640 (Y): C 178.311 178.311 177.303 1.008 RESID 640 (Y): CA 61.907 61.907 60.939 0.968 RESID 640 (Y): CB 38.950 38.950 37.446 1.504 RESID 640 (Y): H 9.328 9.328 8.431 0.897 RESID 641 (E): N 115.098 115.098 116.633 -1.535 RESID 641 (E): HA 4.366 4.366 3.845 0.521 RESID 641 (E): C 178.006 178.006 178.707 -0.701 RESID 641 (E): CA 57.446 57.446 59.047 -1.601 RESID 641 (E): CB 29.702 29.702 29.048 0.654 RESID 641 (E): H 8.079 8.079 7.602 0.477 RESID 642 (S): N 112.869 112.869 115.099 -2.230 RESID 642 (S): HA 4.394 4.394 4.289 0.105 RESID 642 (S): C 175.251 175.251 176.464 -1.213 RESID 642 (S): CA 60.175 60.175 60.603 -0.429 RESID 642 (S): CB 64.388 64.388 63.192 1.196 RESID 642 (S): H 7.968 7.968 7.546 0.422 RESID 643 (A): N 123.763 123.763 123.392 0.371 RESID 643 (A): HA 4.227 4.227 4.209 0.018 RESID 643 (A): C 177.897 177.897 176.759 1.138 RESID 643 (A): CA 52.599 52.599 52.931 -0.332 RESID 643 (A): CB 19.692 19.692 17.169 2.523 RESID 643 (A): H 8.096 8.096 8.390 -0.294 RESID 644 (N): N 117.176 117.176 117.011 0.165 RESID 644 (N): HA 5.110 5.110 4.484 0.626 RESID 644 (N): C 173.978 173.978 174.691 -0.713 RESID 644 (N): CA 53.354 53.354 53.573 -0.219 RESID 644 (N): CB 40.219 40.219 39.215 1.004 RESID 644 (N): H 9.102 9.102 8.188 0.914 RESID 645 (S): N 111.225 111.225 110.651 0.574 RESID 645 (S): HA 3.632 3.632 4.812 -1.180 RESID 645 (S): C 171.965 171.965 174.444 -2.479 RESID 645 (S): CA 56.522 56.522 57.469 -0.947 RESID 645 (S): CB 64.968 64.968 65.847 -0.879 RESID 645 (S): H 6.865 6.865 7.471 -0.606 RESID 646 (R): N 121.944 121.944 124.575 -2.631 RESID 646 (R): HA 3.186 3.186 4.238 -1.052 RESID 646 (R): C 177.709 177.709 178.355 -0.646 RESID 646 (R): CA 59.031 59.031 59.837 -0.807 RESID 646 (R): CB 30.253 30.253 29.950 0.303 RESID 646 (R): H 8.685 8.685 9.086 -0.401 RESID 647 (D): N 116.817 116.817 117.804 -0.987 RESID 647 (D): HA 4.295 4.295 4.520 -0.225 RESID 647 (D): C 178.860 178.860 178.410 0.450 RESID 647 (D): CA 57.125 57.125 57.718 -0.593 RESID 647 (D): CB 40.289 40.289 40.567 -0.278 RESID 647 (D): H 8.119 8.119 8.594 -0.475 RESID 648 (E): N 121.231 121.231 120.740 0.491 RESID 648 (E): HA 3.990 3.990 4.103 -0.113 RESID 648 (E): C 177.064 177.064 178.644 -1.580 RESID 648 (E): CA 59.262 59.262 59.520 -0.258 RESID 648 (E): CB 30.138 30.138 29.704 0.434 RESID 648 (E): H 7.799 7.799 8.225 -0.426 RESID 649 (Y): N 122.045 122.045 121.088 0.957 RESID 649 (Y): HA 3.999 3.999 4.203 -0.204 RESID 649 (Y): C 176.140 176.140 177.961 -1.821 RESID 649 (Y): CA 60.669 60.669 60.219 0.450 RESID 649 (Y): CB 38.957 38.957 38.364 0.594 RESID 649 (Y): H 7.338 7.338 8.238 -0.900 RESID 650 (Y): N 115.581 115.581 116.658 -1.077 RESID 650 (Y): HA 3.999 3.999 4.004 -0.005 RESID 650 (Y): C 179.058 179.058 178.285 0.773 RESID 650 (Y): CA 60.493 60.493 62.655 -2.162 RESID 650 (Y): CB 37.642 37.642 38.140 -0.498 RESID 650 (Y): H 8.072 8.072 8.140 -0.068 RESID 651 (H): N 118.435 118.435 119.707 -1.272 RESID 651 (H): HA 4.313 4.313 4.275 0.038 RESID 651 (H): CA 59.303 59.303 60.306 -1.004 RESID 651 (H): CB 28.256 28.256 30.357 -2.101 RESID 651 (H): H 8.311 8.311 8.171 0.140 RESID 652 (L): N 121.135 121.135 119.549 1.586 RESID 652 (L): HA 3.993 3.993 3.985 0.008 RESID 652 (L): C 180.822 180.822 179.229 1.593 RESID 652 (L): CA 57.893 57.893 58.229 -0.336 RESID 652 (L): CB 42.037 42.037 41.991 0.046 RESID 652 (L): H 9.141 9.141 8.284 0.857 RESID 653 (L): N 120.947 120.947 119.019 1.928 RESID 653 (L): HA 3.833 3.833 3.858 -0.025 RESID 653 (L): C 178.085 178.085 178.909 -0.824 RESID 653 (L): CA 58.338 58.338 58.037 0.301 RESID 653 (L): CB 41.886 41.886 41.332 0.554 RESID 653 (L): H 7.769 7.769 7.412 0.357 RESID 654 (A): N 120.863 120.863 120.970 -0.107 RESID 654 (A): HA 3.884 3.884 3.898 -0.014 RESID 654 (A): C 180.274 180.274 179.428 0.846 RESID 654 (A): CA 55.356 55.356 55.193 0.163 RESID 654 (A): CB 18.190 18.190 17.901 0.289 RESID 654 (A): H 8.111 8.111 8.138 -0.027 RESID 655 (E): N 118.047 118.047 118.691 -0.644 RESID 655 (E): HA 4.018 4.018 3.900 0.118 RESID 655 (E): C 178.311 178.311 178.720 -0.409 RESID 655 (E): CA 59.079 59.079 59.400 -0.321 RESID 655 (E): CB 29.414 29.414 29.341 0.073 RESID 655 (E): H 8.363 8.363 8.178 0.185 RESID 656 (K): N 120.122 120.122 119.392 0.730 RESID 656 (K): HA 4.050 4.050 4.064 -0.014 RESID 656 (K): C 178.388 178.388 179.254 -0.866 RESID 656 (K): CA 58.129 58.129 59.531 -1.402 RESID 656 (K): CB 31.410 31.410 32.416 -1.006 RESID 656 (K): H 7.852 7.852 7.612 0.240 RESID 657 (I): N 118.294 118.294 120.044 -1.750 RESID 657 (I): HA 3.391 3.391 3.698 -0.307 RESID 657 (I): C 177.061 177.061 177.993 -0.932 RESID 657 (I): CA 66.526 66.526 65.538 0.988 RESID 657 (I): CB 37.900 37.900 37.937 -0.037 RESID 657 (I): H 8.199 8.199 7.804 0.395 RESID 658 (Y): N 119.430 119.430 120.499 -1.069 RESID 658 (Y): HA 4.303 4.303 4.084 0.219 RESID 658 (Y): C 177.869 177.869 177.469 0.400 RESID 658 (Y): CA 60.869 60.869 60.520 0.348 RESID 658 (Y): CB 38.205 38.205 38.096 0.109 RESID 658 (Y): H 8.066 8.066 7.935 0.131 RESID 659 (K): N 118.321 118.321 119.452 -1.131 RESID 659 (K): HA 3.814 3.814 3.847 -0.033 RESID 659 (K): C 180.019 180.019 179.247 0.772 RESID 659 (K): CA 59.860 59.860 58.870 0.991 RESID 659 (K): CB 32.691 32.691 31.747 0.944 RESID 659 (K): H 8.309 8.309 8.291 0.018 RESID 660 (I): N 121.103 121.103 120.546 0.557 RESID 660 (I): HA 3.586 3.586 3.632 -0.046 RESID 660 (I): C 177.404 177.404 177.810 -0.406 RESID 660 (I): CA 66.076 66.076 65.189 0.887 RESID 660 (I): CB 38.384 38.384 37.890 0.494 RESID 660 (I): H 8.546 8.546 8.556 -0.010 RESID 661 (Q): N 118.093 118.093 118.563 -0.470 RESID 661 (Q): HA 3.931 3.931 3.916 0.015 RESID 661 (Q): C 179.682 179.682 178.228 1.454 RESID 661 (Q): CA 59.868 59.868 59.245 0.623 RESID 661 (Q): CB 28.061 28.061 28.498 -0.437 RESID 661 (Q): H 8.554 8.554 8.017 0.537 RESID 662 (K): N 119.532 119.532 120.271 -0.739 RESID 662 (K): HA 3.961 3.961 3.829 0.132 RESID 662 (K): C 178.745 178.745 178.741 0.004 RESID 662 (K): CA 58.521 58.521 59.731 -1.210 RESID 662 (K): CB 31.622 31.622 32.088 -0.466 RESID 662 (K): H 8.110 8.110 8.057 0.053 RESID 663 (E): N 121.313 121.313 119.750 1.563 RESID 663 (E): HA 4.021 4.021 4.032 -0.011 RESID 663 (E): C 179.429 179.429 179.155 0.274 RESID 663 (E): CA 59.493 59.493 59.015 0.478 RESID 663 (E): CB 29.164 29.164 29.251 -0.087 RESID 663 (E): H 8.011 8.011 7.819 0.192 RESID 664 (L): N 119.460 119.460 119.920 -0.460 RESID 664 (L): HA 3.918 3.918 3.955 -0.037 RESID 664 (L): C 178.785 178.785 179.538 -0.753 RESID 664 (L): CA 58.174 58.174 57.955 0.219 RESID 664 (L): CB 41.905 41.905 41.572 0.333 RESID 664 (L): H 8.342 8.342 8.483 -0.141 RESID 665 (E): N 118.822 118.822 118.534 0.288 RESID 665 (E): HA 3.973 3.973 4.001 -0.028 RESID 665 (E): C 179.161 179.161 179.141 0.020 RESID 665 (E): CA 58.815 58.815 59.367 -0.552 RESID 665 (E): CB 29.133 29.133 29.192 -0.059 RESID 665 (E): H 8.018 8.018 8.140 -0.122 RESID 666 (E): N 118.722 118.722 119.908 -1.186 RESID 666 (E): HA 3.972 3.972 4.020 -0.048 RESID 666 (E): C 179.536 179.536 178.832 0.704 RESID 666 (E): CA 58.910 58.910 59.290 -0.380 RESID 666 (E): CB 28.881 28.881 29.366 -0.485 RESID 666 (E): H 8.014 8.014 8.300 -0.286 RESID 667 (K): N 119.177 119.177 118.747 0.430 RESID 667 (K): HA 4.141 4.141 4.058 0.083 RESID 667 (K): C 179.425 179.425 178.571 0.854 RESID 667 (K): CA 57.383 57.383 59.167 -1.784 RESID 667 (K): CB 32.005 32.005 31.864 0.141 RESID 667 (K): H 8.056 8.056 8.162 -0.106 RESID 668 (R): N 119.491 119.491 118.810 0.681 RESID 668 (R): HA 3.959 3.959 4.123 -0.164 RESID 668 (R): C 178.260 178.260 178.142 0.118 RESID 668 (R): CA 58.964 58.964 58.272 0.692 RESID 668 (R): CB 30.211 30.211 30.359 -0.148 RESID 668 (R): H 8.218 8.218 7.586 0.632 RESID 669 (R): N 117.972 117.972 118.317 -0.345 RESID 669 (R): HA 4.170 4.170 4.131 0.039 RESID 669 (R): C 177.325 177.325 177.659 -0.334 RESID 669 (R): CA 57.551 57.551 58.054 -0.503 RESID 669 (R): CB 30.109 30.109 29.636 0.473 RESID 669 (R): H 7.793 7.793 8.235 -0.442 RESID 670 (S): N 114.336 114.336 111.502 2.834 RESID 670 (S): HA 4.410 4.410 4.441 -0.031 RESID 670 (S): C 174.266 174.266 173.668 0.598 RESID 670 (S): CA 58.946 58.946 57.440 1.506 RESID 670 (S): CB 63.814 63.814 63.558 0.256 RESID 670 (S): H 7.794 7.794 7.532 0.262 RESID 671 (R): N 122.062 122.062 118.459 3.603 RESID 671 (R): HA 4.347 4.347 3.963 0.384 RESID 671 (R): C 175.272 175.272 174.785 0.487 RESID 671 (R): CA 56.121 56.121 57.209 -1.089 RESID 671 (R): CB 30.507 30.507 28.896 1.611 RESID 671 (R): H 7.740 7.740 7.730 0.010 N HA C CA CB H RESID 588 (R): 5.584 -0.078 0.681 -0.185 0.038 0.253 RESID 589 (K): -1.558 0.067 2.858 -0.889 1.172 0.358 RESID 590 (G): -1.378 ----- 2.985 2.148 ----- 0.596 RESID 591 (W): -0.053 -0.036 1.942 0.469 -1.518 1.076 RESID 592 (H): 2.327 -1.012 ----- -0.194 -1.760 -1.427 RESID 593 (E): -2.878 -0.044 -0.038 -0.127 0.915 -0.618 RESID 594 (H): -1.522 0.218 ----- -0.403 1.083 -0.507 RESID 595 (V): 1.266 0.133 0.018 1.079 -1.117 0.065 RESID 596 (T): -2.197 -0.028 -0.262 -1.013 -0.027 -0.764 RESID 597 (Q): -4.661 -0.262 0.601 -0.421 -0.590 0.035 RESID 598 (D): -2.401 -0.052 -0.284 -0.755 -0.171 0.533 RESID 599 (L): 3.125 0.170 0.599 0.646 -0.192 -0.322 RESID 600 (R): -0.114 0.233 0.054 0.898 0.293 0.179 RESID 601 (S): -2.341 -0.038 0.747 -0.433 -0.241 -0.058 RESID 602 (H): -0.800 0.134 ----- -1.368 -1.841 0.050 RESID 603 (L): 2.802 0.066 0.528 0.134 -1.265 0.646 RESID 604 (V): 0.726 -0.119 -0.337 1.536 0.871 0.856 RESID 605 (H): -2.200 0.019 ----- -1.315 -1.627 0.152 RESID 606 (K): -0.739 0.226 -0.047 -0.919 ----- 0.264 RESID 607 (L): 0.135 -0.029 -0.524 0.916 0.479 0.197 RESID 608 (V): -1.035 -0.257 -1.157 1.502 0.731 -0.047 RESID 609 (Q): -3.079 -0.322 -0.453 -0.445 0.351 -0.417 RESID 610 (A): -1.228 -0.175 -0.232 -0.708 0.622 -0.025 RESID 611 (I): -0.102 -0.412 -2.315 0.342 0.190 0.174 RESID 612 (F): -2.918 0.094 -1.893 -3.280 -1.736 0.146 RESID 613 (P): ----- 0.156 1.968 0.935 0.383 ----- RESID 614 (T): -4.027 -0.018 -0.733 -0.619 1.041 0.674 RESID 615 (P): ----- -0.564 0.467 0.302 0.426 ----- RESID 616 (D): -1.580 0.042 -2.628 0.082 -3.321 0.325 RESID 617 (P): ----- -0.173 2.089 1.247 0.002 ----- RESID 618 (A): -0.805 -0.298 0.796 1.396 -1.081 -0.249 RESID 619 (A): -0.355 0.223 -0.571 -0.055 0.250 -0.174 RESID 620 (L): -3.029 -0.163 0.693 -0.066 0.630 -0.556 RESID 621 (K): -0.682 0.023 0.287 -0.145 0.082 -0.179 RESID 622 (D): 3.075 -0.183 1.088 0.934 1.333 -0.195 RESID 623 (R): 3.799 0.143 0.390 -0.069 -0.561 0.268 RESID 624 (R): -0.367 -0.210 0.064 -0.089 -1.602 1.706 RESID 625 (M): 1.365 0.475 0.931 -1.795 -1.492 -0.469 RESID 626 (E): -2.156 0.179 0.961 -0.549 -0.436 -0.484 RESID 627 (N): 0.616 0.066 -0.311 -0.190 -1.057 -0.367 RESID 628 (L): 4.687 -0.055 -0.495 1.290 0.228 0.398 RESID 629 (V): -0.013 -0.071 -0.389 0.206 0.689 0.367 RESID 630 (A): -2.520 0.068 1.738 0.071 -0.267 -0.372 RESID 631 (Y): 0.850 0.168 0.400 0.852 0.049 0.200 RESID 632 (A): 0.945 -0.092 -0.603 0.156 1.760 0.519 RESID 633 (K): -2.571 0.024 0.896 1.391 0.871 0.493 RESID 634 (K): 3.912 -0.004 -0.151 0.387 0.021 -0.133 RESID 635 (V): 0.336 0.196 1.264 -0.705 0.901 -0.005 RESID 636 (E): -0.310 -0.098 -0.512 1.970 -0.414 0.441 RESID 637 (G): -0.889 ----- 0.565 0.386 ----- 0.117 RESID 638 (D): -0.571 0.120 1.465 -0.184 -1.076 -0.059 RESID 639 (M): 2.610 0.154 -0.673 1.577 1.071 -0.441 RESID 640 (Y): 0.738 0.548 1.008 0.968 1.504 0.897 RESID 641 (E): -1.535 0.521 -0.701 -1.601 0.654 0.477 RESID 642 (S): -2.230 0.105 -1.213 -0.429 1.196 0.422 RESID 643 (A): 0.371 0.018 1.138 -0.332 2.523 -0.294 RESID 644 (N): 0.165 0.626 -0.713 -0.219 1.004 0.914 RESID 645 (S): 0.574 -1.180 -2.479 -0.947 -0.879 -0.606 RESID 646 (R): -2.631 -1.052 -0.646 -0.807 0.303 -0.401 RESID 647 (D): -0.987 -0.225 0.450 -0.593 -0.278 -0.475 RESID 648 (E): 0.491 -0.113 -1.580 -0.258 0.434 -0.426 RESID 649 (Y): 0.957 -0.204 -1.821 0.450 0.594 -0.900 RESID 650 (Y): -1.077 -0.005 0.773 -2.162 -0.498 -0.068 RESID 651 (H): -1.272 0.038 ----- -1.004 -2.101 0.140 RESID 652 (L): 1.586 0.008 1.593 -0.336 0.046 0.857 RESID 653 (L): 1.928 -0.025 -0.824 0.301 0.554 0.357 RESID 654 (A): -0.107 -0.014 0.846 0.163 0.289 -0.027 RESID 655 (E): -0.644 0.118 -0.409 -0.321 0.073 0.185 RESID 656 (K): 0.730 -0.014 -0.866 -1.402 -1.006 0.240 RESID 657 (I): -1.750 -0.307 -0.932 0.988 -0.037 0.395 RESID 658 (Y): -1.069 0.219 0.400 0.348 0.109 0.131 RESID 659 (K): -1.131 -0.033 0.772 0.991 0.944 0.018 RESID 660 (I): 0.557 -0.046 -0.406 0.887 0.494 -0.010 RESID 661 (Q): -0.470 0.015 1.454 0.623 -0.437 0.537 RESID 662 (K): -0.739 0.132 0.004 -1.210 -0.466 0.053 RESID 663 (E): 1.563 -0.011 0.274 0.478 -0.087 0.192 RESID 664 (L): -0.460 -0.037 -0.753 0.219 0.333 -0.141 RESID 665 (E): 0.288 -0.028 0.020 -0.552 -0.059 -0.122 RESID 666 (E): -1.186 -0.048 0.704 -0.380 -0.485 -0.286 RESID 667 (K): 0.430 0.083 0.854 -1.784 0.141 -0.106 RESID 668 (R): 0.681 -0.164 0.118 0.692 -0.148 0.632 RESID 669 (R): -0.345 0.039 -0.334 -0.503 0.473 -0.442 RESID 670 (S): 2.834 -0.031 0.598 1.506 0.256 0.262 RESID 671 (R): 3.603 0.384 0.487 -1.089 1.611 0.010 DATA CS_STAT_INFO N RMS: 1.981 ppm Count: 82 Average Difference: 0.129 +/- 1.989 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 87 Average Difference: 0.019 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 80 Average Difference: -0.148 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 85 Average Difference: 0.032 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 82 Average Difference: -0.013 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 82 Average Difference: -0.066 +/- 0.481 ppm