For BMRB entry 17519: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.656 0.653 RESID 531 (G): CA 45.176 45.176 45.151 0.025 RESID 532 (T): N 113.802 113.802 116.525 -2.723 RESID 532 (T): HA 4.429 4.429 4.264 0.165 RESID 532 (T): C 174.430 174.430 174.327 0.103 RESID 532 (T): CA 61.577 61.577 63.431 -1.855 RESID 532 (T): CB 69.849 69.849 69.744 0.105 RESID 532 (T): H 8.140 8.140 8.164 -0.024 RESID 533 (T): N 115.407 115.407 114.461 0.946 RESID 533 (T): HA 4.350 4.350 4.531 -0.181 RESID 533 (T): C 173.831 173.831 172.801 1.030 RESID 533 (T): CA 60.266 60.266 62.384 -2.118 RESID 533 (T): CB 69.788 69.788 69.400 0.388 RESID 533 (T): H 8.019 8.019 7.936 0.083 RESID 534 (N): N 121.822 121.822 122.386 -0.564 RESID 534 (N): HA 4.836 4.836 5.104 -0.268 RESID 534 (N): C 174.057 174.057 173.801 0.256 RESID 534 (N): CA 52.686 52.686 51.667 1.019 RESID 534 (N): CB 39.156 39.156 40.522 -1.366 RESID 534 (N): H 8.863 8.863 8.345 0.518 RESID 535 (K): N 119.369 119.369 117.507 1.862 RESID 535 (K): HA 5.185 5.185 5.012 0.173 RESID 535 (K): C 175.924 175.924 174.812 1.112 RESID 535 (K): CA 54.531 54.531 55.234 -0.703 RESID 535 (K): CB 36.016 36.016 36.376 -0.360 RESID 535 (K): H 8.347 8.347 8.219 0.128 RESID 536 (V): N 123.112 123.112 119.189 3.923 RESID 536 (V): HA 4.573 4.573 4.508 0.065 RESID 536 (V): C 174.602 174.602 174.975 -0.373 RESID 536 (V): CA 61.145 61.145 60.425 0.720 RESID 536 (V): CB 34.773 34.773 32.308 2.465 RESID 536 (V): H 8.828 8.828 8.992 -0.164 RESID 537 (T): N 125.255 125.255 124.787 0.468 RESID 537 (T): HA 5.396 5.396 5.168 0.228 RESID 537 (T): C 173.129 173.129 173.903 -0.774 RESID 537 (T): CA 61.611 61.611 62.868 -1.257 RESID 537 (T): CB 70.113 70.113 70.099 0.014 RESID 537 (T): H 8.914 8.914 8.121 0.793 RESID 538 (V): N 126.696 126.696 126.486 0.210 RESID 538 (V): HA 4.534 4.534 4.833 -0.299 RESID 538 (V): C 175.565 175.565 174.478 1.087 RESID 538 (V): CA 60.879 60.879 60.675 0.204 RESID 538 (V): CB 35.179 35.179 34.810 0.369 RESID 538 (V): H 8.585 8.585 8.930 -0.345 RESID 539 (Y): N 124.488 124.488 127.142 -2.654 RESID 539 (Y): HA 5.258 5.258 5.289 -0.031 RESID 539 (Y): C 174.309 174.309 175.024 -0.715 RESID 539 (Y): CA 57.266 57.266 56.832 0.434 RESID 539 (Y): CB 40.410 40.410 40.535 -0.125 RESID 539 (Y): H 9.111 9.111 8.783 0.328 RESID 540 (Y): N 125.848 125.848 127.209 -1.361 RESID 540 (Y): HA 5.026 5.026 5.725 -0.699 RESID 540 (Y): C 173.346 173.346 174.140 -0.794 RESID 540 (Y): CA 56.602 56.602 55.218 1.384 RESID 540 (Y): CB 42.958 42.958 42.553 0.405 RESID 540 (Y): H 9.580 9.580 9.085 0.495 RESID 541 (K): N 131.489 131.489 127.505 3.984 RESID 541 (K): HA 3.452 3.452 3.857 -0.405 RESID 541 (K): C 172.904 172.904 174.862 -1.958 RESID 541 (K): CA 55.715 55.715 54.853 0.862 RESID 541 (K): CB 33.097 33.097 33.079 0.018 RESID 541 (K): H 8.406 8.406 8.003 0.403 RESID 542 (K): N 125.132 125.132 127.213 -2.081 RESID 542 (K): HA 3.938 3.938 3.856 0.082 RESID 542 (K): C 180.078 180.078 175.907 4.171 RESID 542 (K): CA 52.436 52.436 56.455 -4.019 RESID 542 (K): CB 31.605 31.605 32.627 -1.022 RESID 542 (K): H 7.515 7.515 7.700 -0.185 RESID 543 (G): N 112.724 112.724 112.574 0.150 RESID 543 (G): C 174.151 174.151 172.826 1.325 RESID 543 (G): CA 46.290 46.290 44.386 1.904 RESID 543 (G): H 7.629 7.629 7.981 -0.352 RESID 544 (F): N 121.583 121.583 120.502 1.081 RESID 544 (F): HA 4.722 4.722 4.737 -0.015 RESID 544 (F): C 175.876 175.876 175.797 0.079 RESID 544 (F): CA 57.110 57.110 58.213 -1.103 RESID 544 (F): CB 38.391 38.391 40.284 -1.893 RESID 544 (F): H 8.557 8.557 8.203 0.354 RESID 545 (N): N 117.559 117.559 116.128 1.431 RESID 545 (N): HA 4.464 4.464 4.822 -0.358 RESID 545 (N): C 176.289 176.289 174.539 1.750 RESID 545 (N): CA 56.420 56.420 53.443 2.977 RESID 545 (N): CB 39.263 39.263 39.215 0.048 RESID 545 (N): H 8.561 8.561 8.333 0.228 RESID 546 (S): N 112.901 112.901 115.318 -2.417 RESID 546 (S): HA 4.862 4.862 4.864 -0.002 RESID 546 (S): CA 53.586 53.586 56.241 -2.655 RESID 546 (S): CB 63.708 63.708 63.412 0.296 RESID 547 (P): HA 4.593 4.593 4.512 0.081 RESID 547 (P): C 175.806 175.806 175.482 0.324 RESID 547 (P): CA 62.521 62.521 62.387 0.134 RESID 547 (P): CB 32.663 32.663 32.422 0.240 RESID 548 (Y): N 122.230 122.230 119.491 2.739 RESID 548 (Y): HA 4.877 4.877 4.604 0.273 RESID 548 (Y): C 174.660 174.660 174.528 0.132 RESID 548 (Y): CA 56.660 56.660 57.699 -1.039 RESID 548 (Y): CB 40.462 40.462 42.768 -2.306 RESID 548 (Y): H 9.141 9.141 8.643 0.498 RESID 549 (I): N 118.425 118.425 120.056 -1.631 RESID 549 (I): HA 5.072 5.072 4.954 0.118 RESID 549 (I): C 171.422 171.422 173.368 -1.946 RESID 549 (I): CA 58.429 58.429 58.800 -0.370 RESID 549 (I): CB 41.756 41.756 41.659 0.097 RESID 550 (H): N 133.248 133.248 127.086 6.162 RESID 550 (H): HA 5.363 5.363 4.752 0.611 RESID 550 (H): C 174.988 174.988 173.242 1.746 RESID 550 (H): CA 53.915 53.915 54.159 -0.244 RESID 550 (H): CB 34.774 34.774 32.692 2.082 RESID 550 (H): H 8.956 8.956 8.350 0.606 RESID 551 (Y): N 121.831 121.831 122.402 -0.571 RESID 551 (Y): HA 6.183 6.183 5.725 0.458 RESID 551 (Y): C 173.934 173.934 173.461 0.473 RESID 551 (Y): CA 56.668 56.668 54.941 1.727 RESID 551 (Y): CB 42.718 42.718 41.404 1.314 RESID 551 (Y): H 8.204 8.204 8.203 0.001 RESID 552 (R): N 115.619 115.619 115.733 -0.114 RESID 552 (R): HA 4.762 4.762 4.873 -0.111 RESID 552 (R): CA 52.480 52.480 52.757 -0.277 RESID 552 (R): CB 32.038 32.038 31.681 0.357 RESID 552 (R): H 8.674 8.674 8.979 -0.305 RESID 553 (P): HA 4.556 4.556 4.369 0.187 RESID 553 (P): C 176.736 176.736 176.129 0.607 RESID 553 (P): CA 62.352 62.352 62.511 -0.159 RESID 553 (P): CB 31.880 31.880 31.963 -0.083 RESID 554 (A): N 125.908 125.908 124.967 0.941 RESID 554 (A): HA 4.022 4.022 3.755 0.267 RESID 554 (A): C 179.217 179.217 177.677 1.540 RESID 554 (A): CA 54.085 54.085 52.828 1.257 RESID 554 (A): CB 18.232 18.232 16.942 1.290 RESID 554 (A): H 8.293 8.293 8.175 0.118 RESID 555 (G): N 111.766 111.766 109.635 2.131 RESID 555 (G): C 174.796 174.796 174.064 0.732 RESID 555 (G): CA 45.641 45.641 45.598 0.043 RESID 555 (G): H 8.602 8.602 8.210 0.392 RESID 556 (G): N 109.512 109.512 108.789 0.723 RESID 556 (G): C 173.368 173.368 172.888 0.480 RESID 556 (G): CA 44.206 44.206 44.518 -0.312 RESID 556 (G): H 8.494 8.494 8.199 0.295 RESID 557 (S): N 117.962 117.962 116.590 1.372 RESID 557 (S): HA 4.690 4.690 4.605 0.085 RESID 557 (S): C 173.656 173.656 173.531 0.125 RESID 557 (S): CA 57.492 57.492 56.826 0.666 RESID 557 (S): CB 64.803 64.803 64.924 -0.121 RESID 557 (S): H 8.681 8.681 7.726 0.955 RESID 558 (W): N 123.928 123.928 126.015 -2.087 RESID 558 (W): HA 4.452 4.452 4.771 -0.319 RESID 558 (W): C 178.891 178.891 176.650 2.241 RESID 558 (W): CA 58.074 58.074 56.846 1.228 RESID 558 (W): CB 30.706 30.706 29.707 0.999 RESID 558 (W): H 8.392 8.392 8.648 -0.256 RESID 559 (T): N 111.067 111.067 119.486 -8.419 RESID 559 (T): HA 4.037 4.037 4.202 -0.165 RESID 559 (T): C 174.782 174.782 174.486 0.296 RESID 559 (T): CA 61.321 61.321 63.653 -2.332 RESID 559 (T): CB 70.561 70.561 69.676 0.885 RESID 559 (T): H 7.953 7.953 8.376 -0.423 RESID 560 (A): N 123.046 123.046 124.684 -1.638 RESID 560 (A): HA 4.451 4.451 4.125 0.326 RESID 560 (A): C 178.493 178.493 176.779 1.714 RESID 560 (A): CA 51.914 51.914 52.712 -0.797 RESID 560 (A): CB 17.999 17.999 18.829 -0.830 RESID 560 (A): H 8.437 8.437 8.339 0.098 RESID 561 (A): N 129.644 129.644 127.557 2.087 RESID 561 (A): HA 3.941 3.941 4.037 -0.096 RESID 561 (A): CA 51.756 51.756 49.882 1.874 RESID 561 (A): CB 16.150 16.150 18.571 -2.421 RESID 561 (A): H 8.828 8.828 8.222 0.606 RESID 562 (P): HA 3.898 3.898 4.330 -0.432 RESID 562 (P): C 173.280 173.280 176.861 -3.581 RESID 562 (P): CA 63.439 63.439 62.041 1.398 RESID 562 (P): CB 33.511 33.511 33.435 0.076 RESID 563 (G): N 112.224 112.224 110.063 2.161 RESID 563 (G): C 173.977 173.977 174.332 -0.355 RESID 563 (G): CA 43.949 43.949 45.848 -1.899 RESID 563 (G): H 8.763 8.763 7.860 0.903 RESID 564 (V): N 123.427 123.427 117.609 5.818 RESID 564 (V): HA 4.401 4.401 4.446 -0.045 RESID 564 (V): C 174.734 174.734 174.420 0.314 RESID 564 (V): CA 60.888 60.888 60.012 0.876 RESID 564 (V): CB 34.901 34.901 35.645 -0.744 RESID 565 (K): N 128.212 128.212 124.477 3.735 RESID 565 (K): HA 3.109 3.109 3.816 -0.707 RESID 565 (K): C 176.437 176.437 175.929 0.508 RESID 565 (K): CA 57.187 57.187 55.346 1.841 RESID 565 (K): CB 32.414 32.414 32.136 0.278 RESID 565 (K): H 8.486 8.486 8.465 0.021 RESID 566 (M): N 124.964 124.964 123.646 1.318 RESID 566 (M): HA 4.228 4.228 4.202 0.026 RESID 566 (M): C 175.652 175.652 175.905 -0.253 RESID 566 (M): CA 56.485 56.485 56.540 -0.055 RESID 566 (M): CB 35.011 35.011 32.333 2.678 RESID 566 (M): H 8.202 8.202 8.682 -0.480 RESID 567 (Q): N 121.561 121.561 124.822 -3.261 RESID 567 (Q): HA 4.437 4.437 4.399 0.038 RESID 567 (Q): C 175.809 175.809 175.779 0.030 RESID 567 (Q): CA 54.822 54.822 55.030 -0.208 RESID 567 (Q): CB 30.182 30.182 29.656 0.526 RESID 567 (Q): H 8.489 8.489 8.186 0.303 RESID 568 (D): N 121.881 121.881 125.036 -3.155 RESID 568 (D): HA 4.783 4.783 4.357 0.426 RESID 568 (D): C 176.715 176.715 175.257 1.458 RESID 568 (D): CA 56.167 56.167 55.425 0.742 RESID 568 (D): CB 40.239 40.239 41.007 -0.768 RESID 568 (D): H 8.780 8.780 8.550 0.230 RESID 569 (A): N 122.696 122.696 126.202 -3.506 RESID 569 (A): HA 4.352 4.352 4.088 0.264 RESID 569 (A): C 175.165 175.165 177.344 -2.179 RESID 569 (A): CA 50.493 50.493 51.770 -1.277 RESID 569 (A): CB 21.735 21.735 20.419 1.316 RESID 569 (A): H 8.463 8.463 8.408 0.055 RESID 570 (E): N 120.083 120.083 117.673 2.410 RESID 570 (E): HA 4.351 4.351 4.497 -0.146 RESID 570 (E): C 174.683 174.683 176.778 -2.095 RESID 570 (E): CA 57.525 57.525 56.355 1.170 RESID 570 (E): CB 27.231 27.231 31.075 -3.844 RESID 570 (E): H 10.398 10.398 8.603 1.795 RESID 571 (I): N 119.363 119.363 120.275 -0.912 RESID 571 (I): HA 4.379 4.379 4.123 0.256 RESID 571 (I): C 174.913 174.913 176.428 -1.515 RESID 571 (I): CA 58.820 58.820 62.176 -3.356 RESID 571 (I): CB 39.586 39.586 38.617 0.969 RESID 571 (I): H 6.526 6.526 7.697 -1.171 RESID 572 (S): N 121.258 121.258 115.151 6.107 RESID 572 (S): HA 4.352 4.352 4.619 -0.267 RESID 572 (S): C 175.617 175.617 173.852 1.765 RESID 572 (S): CA 60.125 60.125 58.597 1.528 RESID 572 (S): CB 63.063 63.063 63.459 -0.396 RESID 572 (S): H 8.618 8.618 8.218 0.400 RESID 573 (G): N 111.836 111.836 112.102 -0.266 RESID 573 (G): C 173.828 173.828 173.439 0.389 RESID 573 (G): CA 44.855 44.855 44.932 -0.077 RESID 573 (G): H 8.691 8.691 8.812 -0.121 RESID 574 (Y): N 116.297 116.297 120.289 -3.992 RESID 574 (Y): HA 5.761 5.761 4.768 0.993 RESID 574 (Y): C 175.520 175.520 174.380 1.140 RESID 574 (Y): CA 56.519 56.519 57.224 -0.705 RESID 574 (Y): CB 41.917 41.917 40.906 1.011 RESID 574 (Y): H 7.854 7.854 7.565 0.289 RESID 575 (A): N 126.117 126.117 122.630 3.487 RESID 575 (A): HA 5.407 5.407 4.726 0.681 RESID 575 (A): C 176.096 176.096 175.017 1.079 RESID 575 (A): CA 50.372 50.372 50.703 -0.331 RESID 575 (A): CB 24.366 24.366 21.884 2.482 RESID 576 (K): HA 5.710 5.710 5.520 0.190 RESID 576 (K): C 173.794 173.794 174.521 -0.727 RESID 576 (K): CA 55.390 55.390 55.234 0.156 RESID 576 (K): CB 36.941 36.941 36.889 0.052 RESID 577 (I): N 120.000 120.000 120.467 -0.467 RESID 577 (I): HA 4.445 4.445 4.727 -0.282 RESID 577 (I): C 171.242 171.242 173.344 -2.102 RESID 577 (I): CA 60.380 60.380 59.469 0.911 RESID 577 (I): CB 42.316 42.316 42.042 0.274 RESID 577 (I): H 8.041 8.041 8.914 -0.873 RESID 578 (T): N 122.357 122.357 122.260 0.097 RESID 578 (T): HA 5.344 5.344 5.436 -0.092 RESID 578 (T): C 173.601 173.601 173.862 -0.261 RESID 578 (T): CA 61.849 61.849 60.664 1.185 RESID 578 (T): CB 70.593 70.593 70.871 -0.278 RESID 578 (T): H 8.043 8.043 8.279 -0.236 RESID 579 (V): N 126.489 126.489 123.718 2.771 RESID 579 (V): HA 4.140 4.140 4.274 -0.134 RESID 579 (V): C 174.015 174.015 174.361 -0.346 RESID 579 (V): CA 60.252 60.252 60.383 -0.131 RESID 579 (V): CB 35.153 35.153 34.840 0.313 RESID 579 (V): H 9.349 9.349 8.512 0.837 RESID 580 (D): N 126.891 126.891 127.560 -0.669 RESID 580 (D): HA 4.867 4.867 5.018 -0.151 RESID 580 (D): C 176.752 176.752 175.861 0.891 RESID 580 (D): CA 53.526 53.526 53.918 -0.392 RESID 580 (D): CB 41.816 41.816 42.118 -0.302 RESID 580 (D): H 8.616 8.616 8.587 0.029 RESID 581 (I): N 118.893 118.893 117.946 0.947 RESID 581 (I): HA 4.588 4.588 4.609 -0.021 RESID 581 (I): C 176.717 176.717 175.418 1.299 RESID 581 (I): CA 60.101 60.101 59.772 0.330 RESID 581 (I): CB 38.055 38.055 38.314 -0.259 RESID 581 (I): H 8.627 8.627 8.364 0.263 RESID 582 (G): N 114.728 114.728 111.936 2.792 RESID 582 (G): C 174.442 174.442 174.108 0.334 RESID 582 (G): CA 47.605 47.605 46.052 1.553 RESID 582 (G): H 9.075 9.075 8.805 0.270 RESID 583 (S): N 120.404 120.404 112.940 7.464 RESID 583 (S): HA 4.549 4.549 4.448 0.101 RESID 583 (S): C 175.149 175.149 173.599 1.550 RESID 583 (S): CA 58.133 58.133 58.507 -0.374 RESID 583 (S): CB 63.647 63.647 63.923 -0.277 RESID 583 (S): H 8.812 8.812 8.335 0.477 RESID 584 (A): N 125.527 125.527 124.917 0.610 RESID 584 (A): HA 4.417 4.417 4.612 -0.195 RESID 584 (A): C 175.867 175.867 177.068 -1.201 RESID 584 (A): CA 52.367 52.367 51.736 0.631 RESID 584 (A): CB 20.064 20.064 19.953 0.111 RESID 584 (A): H 7.820 7.820 7.105 0.715 RESID 585 (S): N 109.786 109.786 115.389 -5.603 RESID 585 (S): HA 4.564 4.564 4.506 0.058 RESID 585 (S): C 173.978 173.978 173.825 0.153 RESID 585 (S): CA 58.220 58.220 58.885 -0.665 RESID 585 (S): CB 64.962 64.962 63.615 1.347 RESID 585 (S): H 8.785 8.785 8.613 0.172 RESID 586 (Q): N 116.690 116.690 118.341 -1.651 RESID 586 (Q): HA 5.148 5.148 5.231 -0.083 RESID 586 (Q): C 172.923 172.923 173.367 -0.444 RESID 586 (Q): CA 53.996 53.996 54.695 -0.699 RESID 586 (Q): CB 34.540 34.540 33.092 1.448 RESID 586 (Q): H 7.144 7.144 7.603 -0.459 RESID 587 (L): N 123.011 123.011 123.506 -0.495 RESID 587 (L): HA 4.668 4.668 4.994 -0.326 RESID 587 (L): C 173.426 173.426 174.038 -0.612 RESID 587 (L): CA 53.378 53.378 53.633 -0.255 RESID 587 (L): CB 47.658 47.658 46.337 1.321 RESID 587 (L): H 9.226 9.226 9.188 0.038 RESID 588 (E): N 129.185 129.185 123.310 5.875 RESID 588 (E): HA 5.309 5.309 5.180 0.129 RESID 588 (E): C 175.409 175.409 174.632 0.777 RESID 588 (E): CA 54.650 54.650 53.457 1.193 RESID 588 (E): CB 32.048 32.048 32.434 -0.386 RESID 588 (E): H 8.830 8.830 8.379 0.451 RESID 589 (A): N 126.011 126.011 124.675 1.336 RESID 589 (A): HA 5.903 5.903 5.371 0.532 RESID 589 (A): C 174.861 174.861 175.413 -0.552 RESID 589 (A): CA 51.147 51.147 51.048 0.099 RESID 589 (A): CB 24.857 24.857 23.056 1.801 RESID 589 (A): H 9.748 9.748 8.102 1.646 RESID 590 (A): N 120.783 120.783 123.034 -2.251 RESID 590 (A): HA 4.817 4.817 5.062 -0.245 RESID 590 (A): C 174.731 174.731 175.414 -0.683 RESID 590 (A): CA 51.128 51.128 50.031 1.097 RESID 590 (A): CB 23.100 23.100 22.620 0.480 RESID 590 (A): H 9.392 9.392 8.917 0.475 RESID 591 (F): N 116.572 116.572 118.522 -1.950 RESID 591 (F): HA 6.007 6.007 4.933 1.074 RESID 591 (F): C 175.059 175.059 174.106 0.953 RESID 591 (F): CA 56.456 56.456 55.682 0.774 RESID 591 (F): CB 43.323 43.323 42.758 0.565 RESID 591 (F): H 8.394 8.394 8.526 -0.132 RESID 592 (N): N 116.166 116.166 120.152 -3.986 RESID 592 (N): HA 5.164 5.164 5.354 -0.190 RESID 592 (N): C 172.073 172.073 175.139 -3.066 RESID 592 (N): CA 53.727 53.727 51.947 1.780 RESID 592 (N): CB 41.232 41.232 41.097 0.135 RESID 592 (N): H 9.117 9.117 8.887 0.230 RESID 593 (D): N 118.039 118.039 122.936 -4.897 RESID 593 (D): HA 4.219 4.219 4.419 -0.200 RESID 593 (D): C 177.248 177.248 177.601 -0.353 RESID 593 (D): CA 52.251 52.251 55.246 -2.995 RESID 593 (D): CB 40.722 40.722 40.509 0.213 RESID 593 (D): H 7.558 7.558 8.631 -1.073 RESID 594 (G): N 110.622 110.622 105.560 5.062 RESID 594 (G): C 173.126 173.126 173.541 -0.415 RESID 594 (G): CA 45.529 45.529 45.358 0.170 RESID 594 (G): H 8.742 8.742 8.268 0.474 RESID 595 (N): N 120.863 120.863 118.369 2.494 RESID 595 (N): HA 4.757 4.757 4.833 -0.076 RESID 595 (N): C 174.434 174.434 173.795 0.639 RESID 595 (N): CA 52.167 52.167 52.759 -0.592 RESID 595 (N): CB 39.388 39.388 39.209 0.179 RESID 595 (N): H 8.424 8.424 7.790 0.634 RESID 596 (N): N 113.308 113.308 116.716 -3.408 RESID 596 (N): HA 4.230 4.230 4.614 -0.384 RESID 596 (N): C 173.796 173.796 174.318 -0.522 RESID 596 (N): CA 54.425 54.425 54.253 0.172 RESID 596 (N): CB 38.153 38.153 37.375 0.778 RESID 596 (N): H 8.744 8.744 8.640 0.104 RESID 597 (N): N 118.418 118.418 118.343 0.075 RESID 597 (N): HA 5.118 5.118 4.969 0.149 RESID 597 (N): C 173.474 173.474 173.881 -0.407 RESID 597 (N): CA 53.138 53.138 52.428 0.709 RESID 597 (N): CB 38.622 38.622 37.751 0.871 RESID 597 (N): H 8.032 8.032 8.283 -0.251 RESID 598 (W): N 120.990 120.990 122.036 -1.046 RESID 598 (W): HA 4.856 4.856 4.921 -0.065 RESID 598 (W): C 176.220 176.220 176.736 -0.516 RESID 598 (W): CA 57.233 57.233 57.138 0.095 RESID 598 (W): CB 32.219 32.219 30.760 1.459 RESID 598 (W): H 8.842 8.842 8.282 0.560 RESID 599 (D): N 122.210 122.210 120.967 1.243 RESID 599 (D): HA 5.247 5.247 4.977 0.270 RESID 599 (D): CA 53.246 53.246 52.722 0.524 RESID 599 (D): CB 41.898 41.898 41.623 0.275 RESID 599 (D): H 9.831 9.831 8.929 0.902 RESID 600 (S): N 117.252 117.252 117.244 0.008 RESID 600 (S): HA 5.141 5.141 4.309 0.832 RESID 600 (S): CA 55.907 55.907 60.937 -5.029 RESID 600 (S): H 9.328 9.328 8.749 0.579 RESID 601 (N): N 123.197 123.197 114.243 8.954 RESID 601 (N): HA 4.429 4.429 4.832 -0.403 RESID 601 (N): C 176.895 176.895 174.487 2.408 RESID 601 (N): CA 53.093 53.093 53.692 -0.599 RESID 601 (N): CB 39.150 39.150 37.723 1.427 RESID 601 (N): H 8.715 8.715 8.286 0.429 RESID 602 (N): N 116.099 116.099 118.122 -2.023 RESID 602 (N): HA 4.444 4.444 4.998 -0.554 RESID 602 (N): C 176.304 176.304 174.568 1.736 RESID 602 (N): CA 54.465 54.465 53.523 0.942 RESID 602 (N): CB 37.277 37.277 40.438 -3.161 RESID 602 (N): H 9.184 9.184 8.503 0.681 RESID 603 (T): N 110.445 110.445 113.118 -2.673 RESID 603 (T): HA 3.835 3.835 4.365 -0.530 RESID 603 (T): C 173.186 173.186 174.087 -0.901 RESID 603 (T): CA 65.006 65.006 62.515 2.491 RESID 603 (T): CB 69.653 69.653 69.949 -0.296 RESID 603 (T): H 7.829 7.829 7.781 0.048 RESID 604 (K): N 121.909 121.909 120.453 1.456 RESID 604 (K): HA 4.137 4.137 4.289 -0.152 RESID 604 (K): C 177.262 177.262 174.245 3.017 RESID 604 (K): CA 57.767 57.767 56.648 1.119 RESID 604 (K): CB 32.376 32.376 34.509 -2.133 RESID 604 (K): H 7.714 7.714 8.061 -0.347 RESID 605 (N): N 108.823 108.823 113.171 -4.348 RESID 605 (N): HA 3.940 3.940 4.851 -0.911 RESID 605 (N): C 171.742 171.742 174.049 -2.307 RESID 605 (N): CA 54.159 54.159 52.443 1.716 RESID 605 (N): CB 39.027 39.027 41.450 -2.423 RESID 605 (N): H 8.274 8.274 7.722 0.552 RESID 606 (Y): N 117.628 117.628 118.127 -0.499 RESID 606 (Y): HA 4.827 4.827 4.694 0.133 RESID 606 (Y): C 174.468 174.468 174.321 0.147 RESID 606 (Y): CA 57.569 57.569 56.553 1.016 RESID 606 (Y): CB 41.555 41.555 41.225 0.330 RESID 606 (Y): H 9.055 9.055 8.437 0.618 RESID 607 (L): N 121.811 121.811 120.257 1.554 RESID 607 (L): HA 5.303 5.303 4.237 1.066 RESID 607 (L): C 175.673 175.673 175.594 0.079 RESID 607 (L): CA 53.244 53.244 54.430 -1.186 RESID 607 (L): CB 43.971 43.971 42.784 1.187 RESID 607 (L): H 7.983 7.983 8.338 -0.355 RESID 608 (F): N 121.390 121.390 122.890 -1.500 RESID 608 (F): HA 4.827 4.827 4.824 0.003 RESID 608 (F): C 175.786 175.786 175.081 0.705 RESID 608 (F): CA 56.851 56.851 55.687 1.164 RESID 608 (F): CB 42.563 42.563 41.707 0.856 RESID 608 (F): H 9.240 9.240 8.965 0.275 RESID 609 (S): N 117.589 117.589 115.756 1.833 RESID 609 (S): HA 4.979 4.979 4.817 0.162 RESID 609 (S): C 173.269 173.269 174.629 -1.360 RESID 609 (S): CA 57.811 57.811 56.041 1.770 RESID 609 (S): CB 64.856 64.856 64.999 -0.143 RESID 609 (S): H 8.948 8.948 8.582 0.366 RESID 610 (T): N 112.845 112.845 114.162 -1.317 RESID 610 (T): HA 3.871 3.871 4.232 -0.361 RESID 610 (T): C 174.439 174.439 175.326 -0.887 RESID 610 (T): CA 64.353 64.353 63.422 0.931 RESID 610 (T): CB 69.421 69.421 69.335 0.086 RESID 611 (G): N 112.157 112.157 111.373 0.784 RESID 611 (G): C 174.430 174.430 172.842 1.588 RESID 611 (G): CA 43.866 43.866 44.639 -0.773 RESID 611 (G): H 8.468 8.468 8.084 0.384 RESID 612 (T): N 120.992 120.992 120.206 0.786 RESID 612 (T): HA 5.483 5.483 4.790 0.693 RESID 612 (T): C 174.819 174.819 173.713 1.106 RESID 612 (T): CA 62.563 62.563 61.821 0.742 RESID 612 (T): CB 70.093 70.093 70.218 -0.124 RESID 612 (T): H 8.736 8.736 8.266 0.470 RESID 613 (S): N 122.602 122.602 121.778 0.824 RESID 613 (S): HA 5.489 5.489 4.889 0.600 RESID 613 (S): C 172.064 172.064 172.875 -0.811 RESID 613 (S): CA 58.813 58.813 57.527 1.286 RESID 613 (S): CB 67.694 67.694 66.825 0.869 RESID 613 (S): H 9.051 9.051 9.108 -0.057 RESID 614 (T): N 117.759 117.759 118.394 -0.635 RESID 614 (T): HA 5.256 5.256 5.079 0.177 RESID 614 (T): C 173.632 173.632 172.907 0.725 RESID 614 (T): CA 62.724 62.724 61.821 0.903 RESID 614 (T): CB 70.908 70.908 71.201 -0.293 RESID 614 (T): H 9.523 9.523 8.615 0.908 RESID 615 (Y): N 131.519 131.519 129.168 2.351 RESID 615 (Y): HA 5.213 5.213 4.935 0.278 RESID 615 (Y): C 172.999 172.999 174.588 -1.589 RESID 615 (Y): CA 57.163 57.163 55.594 1.569 RESID 615 (Y): CB 41.569 41.569 40.311 1.258 RESID 615 (Y): H 10.029 10.029 9.391 0.638 RESID 616 (T): N 124.674 124.674 123.541 1.133 RESID 616 (T): HA 4.370 4.370 5.005 -0.635 RESID 616 (T): CA 58.725 58.725 59.366 -0.641 RESID 616 (T): CB 70.070 70.070 71.036 -0.966 RESID 616 (T): H 8.027 8.027 9.611 -1.584 RESID 617 (P): HA 4.092 4.092 4.628 -0.536 RESID 617 (P): C 177.011 177.011 177.327 -0.316 RESID 617 (P): CA 62.887 62.887 63.613 -0.726 RESID 617 (P): CB 32.324 32.324 32.081 0.243 RESID 618 (G): N 108.881 108.881 106.633 2.248 RESID 618 (G): C 173.673 173.673 174.196 -0.523 RESID 618 (G): CA 43.996 43.996 45.183 -1.187 RESID 618 (G): H 8.261 8.261 7.987 0.274 RESID 619 (S): N 114.743 114.743 115.600 -0.857 RESID 619 (S): HA 4.537 4.537 4.490 0.047 RESID 619 (S): C 175.706 175.706 175.199 0.507 RESID 619 (S): CA 57.617 57.617 58.790 -1.173 RESID 619 (S): CB 64.294 64.294 63.941 0.353 RESID 619 (S): H 8.380 8.380 8.647 -0.267 RESID 620 (N): N 121.360 121.360 120.661 0.699 RESID 620 (N): HA 4.412 4.412 4.681 -0.269 RESID 620 (N): C 175.289 175.289 176.903 -1.614 RESID 620 (N): CA 54.353 54.353 53.457 0.896 RESID 620 (N): CB 37.733 37.733 38.502 -0.769 RESID 620 (N): H 9.296 9.296 7.999 1.297 RESID 621 (G): N 105.883 105.883 107.677 -1.794 RESID 621 (G): C 174.510 174.510 173.105 1.405 RESID 621 (G): CA 45.229 45.229 44.648 0.581 RESID 621 (G): H 8.528 8.528 8.454 0.074 RESID 622 (A): N 123.803 123.803 123.484 0.319 RESID 622 (A): HA 4.416 4.416 4.640 -0.224 RESID 622 (A): C 176.820 176.820 175.487 1.333 RESID 622 (A): CA 51.851 51.851 51.287 0.564 RESID 622 (A): CB 19.804 19.804 20.004 -0.200 RESID 622 (A): H 7.486 7.486 7.395 0.091 RESID 623 (A): N 123.284 123.284 127.548 -4.264 RESID 623 (A): HA 4.590 4.590 4.548 0.042 RESID 623 (A): C 178.770 178.770 177.761 1.009 RESID 623 (A): CA 52.627 52.627 51.130 1.497 RESID 623 (A): CB 20.087 20.087 18.857 1.230 RESID 623 (A): H 8.397 8.397 8.471 -0.074 RESID 624 (G): N 108.970 108.970 114.541 -5.571 RESID 624 (G): C 173.156 173.156 174.362 -1.206 RESID 624 (G): CA 44.857 44.857 46.050 -1.193 RESID 624 (G): H 8.438 8.438 8.226 0.212 RESID 625 (T): N 108.929 108.929 115.124 -6.195 RESID 625 (T): HA 4.603 4.603 4.630 -0.027 RESID 625 (T): C 172.765 172.765 172.481 0.284 RESID 625 (T): CA 60.350 60.350 60.294 0.056 RESID 625 (T): CB 72.295 72.295 72.300 -0.006 RESID 625 (T): H 7.833 7.833 9.099 -1.266 RESID 626 (I): N 123.623 123.623 121.192 2.431 RESID 626 (I): HA 4.817 4.817 5.244 -0.427 RESID 626 (I): C 175.596 175.596 175.386 0.210 RESID 626 (I): CA 61.049 61.049 59.613 1.436 RESID 626 (I): CB 41.178 41.178 40.319 0.859 RESID 626 (I): H 8.594 8.594 8.351 0.243 RESID 627 (R): N 127.431 127.431 127.855 -0.424 RESID 627 (R): HA 4.935 4.935 4.708 0.227 RESID 627 (R): C 175.183 175.183 175.155 0.028 RESID 627 (R): CA 53.768 53.768 54.090 -0.322 RESID 627 (R): CB 33.776 33.776 33.027 0.749 RESID 627 (R): H 8.979 8.979 9.058 -0.079 RESID 628 (T): N 118.452 118.452 118.850 -0.398 RESID 628 (T): HA 4.410 4.410 4.437 -0.027 RESID 628 (T): C 174.845 174.845 175.065 -0.220 RESID 628 (T): CA 63.962 63.962 61.756 2.206 RESID 628 (T): CB 69.488 69.488 69.009 0.479 RESID 628 (T): H 8.697 8.697 8.420 0.277 RESID 629 (G): N 114.137 114.137 110.102 4.035 RESID 629 (G): C 171.903 171.903 172.858 -0.955 RESID 629 (G): CA 43.747 43.747 44.369 -0.622 RESID 629 (G): H 8.626 8.626 8.153 0.473 RESID 630 (A): N 120.627 120.627 125.144 -4.517 RESID 630 (A): HA 3.692 3.692 4.206 -0.514 RESID 630 (A): CA 49.428 49.428 50.913 -1.485 RESID 630 (A): CB 18.071 18.071 18.726 -0.655 RESID 630 (A): H 7.980 7.980 8.263 -0.283 RESID 631 (P): HA 4.125 4.125 4.448 -0.323 RESID 631 (P): C 175.721 175.721 175.992 -0.271 RESID 631 (P): CA 62.940 62.940 62.484 0.456 RESID 631 (P): CB 31.745 31.745 32.365 -0.620 RESID 632 (S): N 113.689 113.689 117.493 -3.804 RESID 632 (S): HA 4.295 4.295 4.341 -0.046 RESID 632 (S): C 173.816 173.816 174.136 -0.320 RESID 632 (S): CA 57.689 57.689 58.156 -0.467 RESID 632 (S): CB 64.133 64.133 62.858 1.275 RESID 632 (S): H 7.969 7.969 8.354 -0.385 N HA C CA CB H RESID 532 (T): -2.723 0.165 0.103 -1.855 0.105 -0.024 RESID 533 (T): 0.946 -0.181 1.030 -2.118 0.388 0.083 RESID 534 (N): -0.564 -0.268 0.256 1.019 -1.366 0.518 RESID 535 (K): 1.862 0.173 1.112 -0.703 -0.360 0.128 RESID 536 (V): 3.923 0.065 -0.373 0.720 2.465 -0.164 RESID 537 (T): 0.468 0.228 -0.774 -1.257 0.014 0.793 RESID 538 (V): 0.210 -0.299 1.087 0.204 0.369 -0.345 RESID 539 (Y): -2.654 -0.031 -0.715 0.434 -0.125 0.328 RESID 540 (Y): -1.361 -0.699 -0.794 1.384 0.405 0.495 RESID 541 (K): 3.984 -0.405 -1.958 0.862 0.018 0.403 RESID 542 (K): -2.081 0.082 4.171 -4.019 -1.022 -0.185 RESID 543 (G): 0.150 ----- 1.325 1.904 ----- -0.352 RESID 544 (F): 1.081 -0.015 0.079 -1.103 -1.893 0.354 RESID 545 (N): 1.431 -0.358 1.750 2.977 0.048 0.228 RESID 546 (S): -2.417 -0.002 ----- -2.655 0.296 ----- RESID 547 (P): ----- 0.081 0.324 0.134 0.240 ----- RESID 548 (Y): 2.739 0.273 0.132 -1.039 -2.306 0.498 RESID 549 (I): -1.631 0.118 -1.946 -0.370 0.097 ----- RESID 550 (H): 6.162 0.611 1.746 -0.244 2.082 0.606 RESID 551 (Y): -0.571 0.458 0.473 1.727 1.314 0.001 RESID 552 (R): -0.114 -0.111 ----- -0.277 0.357 -0.305 RESID 553 (P): ----- 0.187 0.607 -0.159 -0.083 ----- RESID 554 (A): 0.941 0.267 1.540 1.257 1.290 0.118 RESID 555 (G): 2.131 ----- 0.732 0.043 ----- 0.392 RESID 556 (G): 0.723 ----- 0.480 -0.312 ----- 0.295 RESID 557 (S): 1.372 0.085 0.125 0.666 -0.121 0.955 RESID 558 (W): -2.087 -0.319 2.241 1.228 0.999 -0.256 RESID 559 (T): -8.419 -0.165 0.296 -2.332 0.885 -0.423 RESID 560 (A): -1.638 0.326 1.714 -0.797 -0.830 0.098 RESID 561 (A): 2.087 -0.096 ----- 1.874 -2.421 0.606 RESID 562 (P): ----- -0.432 -3.581 1.398 0.076 ----- RESID 563 (G): 2.161 ----- -0.355 -1.899 ----- 0.903 RESID 564 (V): 5.818 -0.045 0.314 0.876 -0.744 ----- RESID 565 (K): 3.735 -0.707 0.508 1.841 0.278 0.021 RESID 566 (M): 1.318 0.026 -0.253 -0.055 2.678 -0.480 RESID 567 (Q): -3.261 0.038 0.030 -0.208 0.526 0.303 RESID 568 (D): -3.155 0.426 1.458 0.742 -0.768 0.230 RESID 569 (A): -3.506 0.264 -2.179 -1.277 1.316 0.055 RESID 570 (E): 2.410 -0.146 -2.095 1.170 -3.844 1.795 RESID 571 (I): -0.912 0.256 -1.515 -3.356 0.969 -1.171 RESID 572 (S): 6.107 -0.267 1.765 1.528 -0.396 0.400 RESID 573 (G): -0.266 ----- 0.389 -0.077 ----- -0.121 RESID 574 (Y): -3.992 0.993 1.140 -0.705 1.011 0.289 RESID 575 (A): 3.487 0.681 1.079 -0.331 2.482 ----- RESID 576 (K): ----- 0.190 -0.727 0.156 0.052 ----- RESID 577 (I): -0.467 -0.282 -2.102 0.911 0.274 -0.873 RESID 578 (T): 0.097 -0.092 -0.261 1.185 -0.278 -0.236 RESID 579 (V): 2.771 -0.134 -0.346 -0.131 0.313 0.837 RESID 580 (D): -0.669 -0.151 0.891 -0.392 -0.302 0.029 RESID 581 (I): 0.947 -0.021 1.299 0.330 -0.259 0.263 RESID 582 (G): 2.792 ----- 0.334 1.553 ----- 0.270 RESID 583 (S): 7.464 0.101 1.550 -0.374 -0.277 0.477 RESID 584 (A): 0.610 -0.195 -1.201 0.631 0.111 0.715 RESID 585 (S): -5.603 0.058 0.153 -0.665 1.347 0.172 RESID 586 (Q): -1.651 -0.083 -0.444 -0.699 1.448 -0.459 RESID 587 (L): -0.495 -0.326 -0.612 -0.255 1.321 0.038 RESID 588 (E): 5.875 0.129 0.777 1.193 -0.386 0.451 RESID 589 (A): 1.336 0.532 -0.552 0.099 1.801 1.646 RESID 590 (A): -2.251 -0.245 -0.683 1.097 0.480 0.475 RESID 591 (F): -1.950 1.074 0.953 0.774 0.565 -0.132 RESID 592 (N): -3.986 -0.190 -3.066 1.780 0.135 0.230 RESID 593 (D): -4.897 -0.200 -0.353 -2.995 0.213 -1.073 RESID 594 (G): 5.062 ----- -0.415 0.170 ----- 0.474 RESID 595 (N): 2.494 -0.076 0.639 -0.592 0.179 0.634 RESID 596 (N): -3.408 -0.384 -0.522 0.172 0.778 0.104 RESID 597 (N): 0.075 0.149 -0.407 0.709 0.871 -0.251 RESID 598 (W): -1.046 -0.065 -0.516 0.095 1.459 0.560 RESID 599 (D): 1.243 0.270 ----- 0.524 0.275 0.902 RESID 600 (S): 0.008 0.832 ----- -5.029 ----- 0.579 RESID 601 (N): 8.954 -0.403 2.408 -0.599 1.427 0.429 RESID 602 (N): -2.023 -0.554 1.736 0.942 -3.161 0.681 RESID 603 (T): -2.673 -0.530 -0.901 2.491 -0.296 0.048 RESID 604 (K): 1.456 -0.152 3.017 1.119 -2.133 -0.347 RESID 605 (N): -4.348 -0.911 -2.307 1.716 -2.423 0.552 RESID 606 (Y): -0.499 0.133 0.147 1.016 0.330 0.618 RESID 607 (L): 1.554 1.066 0.079 -1.186 1.187 -0.355 RESID 608 (F): -1.500 0.003 0.705 1.164 0.856 0.275 RESID 609 (S): 1.833 0.162 -1.360 1.770 -0.143 0.366 RESID 610 (T): -1.317 -0.361 -0.887 0.931 0.086 ----- RESID 611 (G): 0.784 ----- 1.588 -0.773 ----- 0.384 RESID 612 (T): 0.786 0.693 1.106 0.742 -0.124 0.470 RESID 613 (S): 0.824 0.600 -0.811 1.286 0.869 -0.057 RESID 614 (T): -0.635 0.177 0.725 0.903 -0.293 0.908 RESID 615 (Y): 2.351 0.278 -1.589 1.569 1.258 0.638 RESID 616 (T): 1.133 -0.635 ----- -0.641 -0.966 -1.584 RESID 617 (P): ----- -0.536 -0.316 -0.726 0.243 ----- RESID 618 (G): 2.248 ----- -0.523 -1.187 ----- 0.274 RESID 619 (S): -0.857 0.047 0.507 -1.173 0.353 -0.267 RESID 620 (N): 0.699 -0.269 -1.614 0.896 -0.769 1.297 RESID 621 (G): -1.794 ----- 1.405 0.581 ----- 0.074 RESID 622 (A): 0.319 -0.224 1.333 0.564 -0.200 0.091 RESID 623 (A): -4.264 0.042 1.009 1.497 1.230 -0.074 RESID 624 (G): -5.571 ----- -1.206 -1.193 ----- 0.212 RESID 625 (T): -6.195 -0.027 0.284 0.056 -0.006 -1.266 RESID 626 (I): 2.431 -0.427 0.210 1.436 0.859 0.243 RESID 627 (R): -0.424 0.227 0.028 -0.322 0.749 -0.079 RESID 628 (T): -0.398 -0.027 -0.220 2.206 0.479 0.277 RESID 629 (G): 4.035 ----- -0.955 -0.622 ----- 0.473 RESID 630 (A): -4.517 -0.514 ----- -1.485 -0.655 -0.283 RESID 631 (P): ----- -0.323 -0.271 0.456 -0.620 ----- RESID 632 (S): -3.804 -0.046 -0.320 -0.467 1.275 -0.385 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 95 Average Difference: -0.072 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 113 Average Difference: -0.035 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 95 Average Difference: -0.100 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 102 Average Difference: -0.099 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 88 Average Difference: -0.159 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 90 Average Difference: -0.183 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.476 0.833 RESID 531 (G): CA 45.176 45.176 44.797 0.379 RESID 532 (T): N 113.802 113.802 113.459 0.343 RESID 532 (T): HA 4.429 4.429 4.106 0.323 RESID 532 (T): C 174.430 174.430 175.021 -0.591 RESID 532 (T): CA 61.577 61.577 62.108 -0.531 RESID 532 (T): CB 69.849 69.849 69.445 0.404 RESID 532 (T): H 8.140 8.140 7.971 0.169 RESID 533 (T): N 115.407 115.407 118.315 -2.908 RESID 533 (T): HA 4.350 4.350 4.230 0.120 RESID 533 (T): C 173.831 173.831 174.103 -0.272 RESID 533 (T): CA 60.266 60.266 63.094 -2.828 RESID 533 (T): CB 69.788 69.788 69.502 0.286 RESID 533 (T): H 8.019 8.019 8.411 -0.392 RESID 534 (N): N 121.822 121.822 124.633 -2.811 RESID 534 (N): HA 4.836 4.836 4.783 0.053 RESID 534 (N): C 174.057 174.057 174.717 -0.660 RESID 534 (N): CA 52.686 52.686 52.086 0.600 RESID 534 (N): CB 39.156 39.156 41.281 -2.124 RESID 534 (N): H 8.863 8.863 8.512 0.351 RESID 535 (K): N 119.369 119.369 117.683 1.686 RESID 535 (K): HA 5.185 5.185 4.955 0.230 RESID 535 (K): C 175.924 175.924 174.985 0.939 RESID 535 (K): CA 54.531 54.531 55.059 -0.528 RESID 535 (K): CB 36.016 36.016 36.475 -0.459 RESID 535 (K): H 8.347 8.347 8.331 0.016 RESID 536 (V): N 123.112 123.112 118.081 5.031 RESID 536 (V): HA 4.573 4.573 4.635 -0.062 RESID 536 (V): C 174.602 174.602 174.395 0.207 RESID 536 (V): CA 61.145 61.145 60.555 0.590 RESID 536 (V): CB 34.773 34.773 32.536 2.237 RESID 536 (V): H 8.828 8.828 8.926 -0.098 RESID 537 (T): N 125.255 125.255 125.014 0.241 RESID 537 (T): HA 5.396 5.396 5.430 -0.034 RESID 537 (T): C 173.129 173.129 174.011 -0.882 RESID 537 (T): CA 61.611 61.611 62.668 -1.057 RESID 537 (T): CB 70.113 70.113 70.167 -0.054 RESID 537 (T): H 8.914 8.914 8.085 0.829 RESID 538 (V): N 126.696 126.696 126.675 0.021 RESID 538 (V): HA 4.534 4.534 5.031 -0.497 RESID 538 (V): C 175.565 175.565 174.674 0.891 RESID 538 (V): CA 60.879 60.879 60.903 -0.024 RESID 538 (V): CB 35.179 35.179 34.765 0.414 RESID 538 (V): H 8.585 8.585 8.858 -0.273 RESID 539 (Y): N 124.488 124.488 127.214 -2.726 RESID 539 (Y): HA 5.258 5.258 5.449 -0.191 RESID 539 (Y): C 174.309 174.309 175.092 -0.783 RESID 539 (Y): CA 57.266 57.266 56.801 0.465 RESID 539 (Y): CB 40.410 40.410 40.791 -0.381 RESID 539 (Y): H 9.111 9.111 9.305 -0.194 RESID 540 (Y): N 125.848 125.848 126.879 -1.031 RESID 540 (Y): HA 5.026 5.026 5.584 -0.558 RESID 540 (Y): C 173.346 173.346 173.861 -0.515 RESID 540 (Y): CA 56.602 56.602 55.365 1.237 RESID 540 (Y): CB 42.958 42.958 42.781 0.177 RESID 540 (Y): H 9.580 9.580 8.972 0.608 RESID 541 (K): N 131.489 131.489 127.557 3.932 RESID 541 (K): HA 3.452 3.452 3.446 0.006 RESID 541 (K): C 172.904 172.904 174.684 -1.780 RESID 541 (K): CA 55.715 55.715 54.913 0.802 RESID 541 (K): CB 33.097 33.097 32.688 0.409 RESID 541 (K): H 8.406 8.406 7.677 0.729 RESID 542 (K): N 125.132 125.132 127.212 -2.080 RESID 542 (K): HA 3.938 3.938 3.985 -0.047 RESID 542 (K): C 180.078 180.078 175.802 4.276 RESID 542 (K): CA 52.436 52.436 56.809 -4.373 RESID 542 (K): CB 31.605 31.605 32.683 -1.078 RESID 542 (K): H 7.515 7.515 7.523 -0.008 RESID 543 (G): N 112.724 112.724 112.569 0.155 RESID 543 (G): C 174.151 174.151 173.015 1.136 RESID 543 (G): CA 46.290 46.290 44.521 1.769 RESID 543 (G): H 7.629 7.629 7.992 -0.363 RESID 544 (F): N 121.583 121.583 120.720 0.863 RESID 544 (F): HA 4.722 4.722 4.829 -0.107 RESID 544 (F): C 175.876 175.876 176.648 -0.772 RESID 544 (F): CA 57.110 57.110 60.634 -3.524 RESID 544 (F): CB 38.391 38.391 40.310 -1.919 RESID 544 (F): H 8.557 8.557 8.836 -0.279 RESID 545 (N): N 117.559 117.559 115.242 2.317 RESID 545 (N): HA 4.464 4.464 4.781 -0.317 RESID 545 (N): C 176.289 176.289 174.277 2.012 RESID 545 (N): CA 56.420 56.420 53.522 2.898 RESID 545 (N): CB 39.263 39.263 39.330 -0.067 RESID 545 (N): H 8.561 8.561 8.508 0.053 RESID 546 (S): N 112.901 112.901 114.721 -1.820 RESID 546 (S): HA 4.862 4.862 4.827 0.035 RESID 546 (S): CA 53.586 53.586 56.376 -2.790 RESID 546 (S): CB 63.708 63.708 63.769 -0.061 RESID 547 (P): HA 4.593 4.593 4.466 0.127 RESID 547 (P): C 175.806 175.806 175.101 0.705 RESID 547 (P): CA 62.521 62.521 62.373 0.148 RESID 547 (P): CB 32.663 32.663 32.539 0.124 RESID 548 (Y): N 122.230 122.230 119.945 2.285 RESID 548 (Y): HA 4.877 4.877 4.487 0.390 RESID 548 (Y): C 174.660 174.660 174.567 0.093 RESID 548 (Y): CA 56.660 56.660 57.232 -0.572 RESID 548 (Y): CB 40.462 40.462 42.931 -2.469 RESID 548 (Y): H 9.141 9.141 8.726 0.415 RESID 549 (I): N 118.425 118.425 116.862 1.563 RESID 549 (I): HA 5.072 5.072 4.645 0.427 RESID 549 (I): C 171.422 171.422 173.256 -1.834 RESID 549 (I): CA 58.429 58.429 58.497 -0.068 RESID 549 (I): CB 41.756 41.756 40.971 0.785 RESID 550 (H): N 133.248 133.248 126.286 6.962 RESID 550 (H): HA 5.363 5.363 4.686 0.677 RESID 550 (H): C 174.988 174.988 173.445 1.543 RESID 550 (H): CA 53.915 53.915 54.097 -0.182 RESID 550 (H): CB 34.774 34.774 32.470 2.304 RESID 550 (H): H 8.956 8.956 8.222 0.734 RESID 551 (Y): N 121.831 121.831 122.726 -0.895 RESID 551 (Y): HA 6.183 6.183 5.230 0.953 RESID 551 (Y): C 173.934 173.934 173.390 0.544 RESID 551 (Y): CA 56.668 56.668 54.700 1.968 RESID 551 (Y): CB 42.718 42.718 41.306 1.412 RESID 551 (Y): H 8.204 8.204 8.177 0.027 RESID 552 (R): N 115.619 115.619 118.407 -2.788 RESID 552 (R): HA 4.762 4.762 4.695 0.067 RESID 552 (R): CA 52.480 52.480 52.957 -0.477 RESID 552 (R): CB 32.038 32.038 33.465 -1.427 RESID 552 (R): H 8.674 8.674 8.889 -0.215 RESID 553 (P): HA 4.556 4.556 4.466 0.090 RESID 553 (P): C 176.736 176.736 176.438 0.298 RESID 553 (P): CA 62.352 62.352 62.260 0.092 RESID 553 (P): CB 31.880 31.880 32.418 -0.538 RESID 554 (A): N 125.908 125.908 124.839 1.069 RESID 554 (A): HA 4.022 4.022 4.261 -0.239 RESID 554 (A): C 179.217 179.217 176.836 2.381 RESID 554 (A): CA 54.085 54.085 51.725 2.360 RESID 554 (A): CB 18.232 18.232 16.947 1.285 RESID 554 (A): H 8.293 8.293 8.437 -0.144 RESID 555 (G): N 111.766 111.766 108.067 3.699 RESID 555 (G): C 174.796 174.796 173.752 1.044 RESID 555 (G): CA 45.641 45.641 45.059 0.582 RESID 555 (G): H 8.602 8.602 8.016 0.586 RESID 556 (G): N 109.512 109.512 108.675 0.837 RESID 556 (G): C 173.368 173.368 173.160 0.208 RESID 556 (G): CA 44.206 44.206 45.579 -1.373 RESID 556 (G): H 8.494 8.494 7.676 0.818 RESID 557 (S): N 117.962 117.962 114.078 3.884 RESID 557 (S): HA 4.690 4.690 4.506 0.184 RESID 557 (S): C 173.656 173.656 172.369 1.287 RESID 557 (S): CA 57.492 57.492 57.060 0.432 RESID 557 (S): CB 64.803 64.803 64.271 0.532 RESID 557 (S): H 8.681 8.681 7.736 0.945 RESID 558 (W): N 123.928 123.928 121.253 2.675 RESID 558 (W): HA 4.452 4.452 4.731 -0.279 RESID 558 (W): C 178.891 178.891 176.858 2.033 RESID 558 (W): CA 58.074 58.074 57.119 0.955 RESID 558 (W): CB 30.706 30.706 30.657 0.049 RESID 558 (W): H 8.392 8.392 8.537 -0.145 RESID 559 (T): N 111.067 111.067 118.974 -7.907 RESID 559 (T): HA 4.037 4.037 4.488 -0.451 RESID 559 (T): C 174.782 174.782 174.472 0.310 RESID 559 (T): CA 61.321 61.321 62.491 -1.170 RESID 559 (T): CB 70.561 70.561 70.081 0.480 RESID 559 (T): H 7.953 7.953 8.757 -0.804 RESID 560 (A): N 123.046 123.046 124.451 -1.405 RESID 560 (A): HA 4.451 4.451 4.202 0.249 RESID 560 (A): C 178.493 178.493 176.643 1.850 RESID 560 (A): CA 51.914 51.914 52.326 -0.412 RESID 560 (A): CB 17.999 17.999 18.547 -0.548 RESID 560 (A): H 8.437 8.437 8.451 -0.014 RESID 561 (A): N 129.644 129.644 127.817 1.827 RESID 561 (A): HA 3.941 3.941 3.969 -0.028 RESID 561 (A): CA 51.756 51.756 49.999 1.757 RESID 561 (A): CB 16.150 16.150 18.419 -2.269 RESID 561 (A): H 8.828 8.828 8.197 0.631 RESID 562 (P): HA 3.898 3.898 4.299 -0.401 RESID 562 (P): C 173.280 173.280 176.788 -3.508 RESID 562 (P): CA 63.439 63.439 62.024 1.415 RESID 562 (P): CB 33.511 33.511 33.428 0.083 RESID 563 (G): N 112.224 112.224 109.879 2.345 RESID 563 (G): C 173.977 173.977 174.353 -0.376 RESID 563 (G): CA 43.949 43.949 46.233 -2.284 RESID 563 (G): H 8.763 8.763 7.833 0.930 RESID 564 (V): N 123.427 123.427 117.944 5.483 RESID 564 (V): HA 4.401 4.401 4.443 -0.042 RESID 564 (V): C 174.734 174.734 174.594 0.140 RESID 564 (V): CA 60.888 60.888 59.283 1.605 RESID 564 (V): CB 34.901 34.901 35.329 -0.428 RESID 565 (K): N 128.212 128.212 123.703 4.509 RESID 565 (K): HA 3.109 3.109 3.681 -0.572 RESID 565 (K): C 176.437 176.437 176.117 0.320 RESID 565 (K): CA 57.187 57.187 54.809 2.378 RESID 565 (K): CB 32.414 32.414 31.527 0.887 RESID 565 (K): H 8.486 8.486 8.290 0.196 RESID 566 (M): N 124.964 124.964 123.679 1.285 RESID 566 (M): HA 4.228 4.228 4.021 0.207 RESID 566 (M): C 175.652 175.652 175.723 -0.071 RESID 566 (M): CA 56.485 56.485 56.944 -0.459 RESID 566 (M): CB 35.011 35.011 31.926 3.085 RESID 566 (M): H 8.202 8.202 8.407 -0.205 RESID 567 (Q): N 121.561 121.561 124.459 -2.898 RESID 567 (Q): HA 4.437 4.437 4.354 0.083 RESID 567 (Q): C 175.809 175.809 175.530 0.279 RESID 567 (Q): CA 54.822 54.822 54.927 -0.105 RESID 567 (Q): CB 30.182 30.182 29.561 0.621 RESID 567 (Q): H 8.489 8.489 8.079 0.410 RESID 568 (D): N 121.881 121.881 125.246 -3.365 RESID 568 (D): HA 4.783 4.783 4.588 0.195 RESID 568 (D): C 176.715 176.715 175.913 0.802 RESID 568 (D): CA 56.167 56.167 55.403 0.764 RESID 568 (D): CB 40.239 40.239 40.718 -0.479 RESID 568 (D): H 8.780 8.780 8.656 0.124 RESID 569 (A): N 122.696 122.696 126.486 -3.790 RESID 569 (A): HA 4.352 4.352 4.110 0.242 RESID 569 (A): C 175.165 175.165 177.482 -2.317 RESID 569 (A): CA 50.493 50.493 52.519 -2.026 RESID 569 (A): CB 21.735 21.735 19.677 2.058 RESID 569 (A): H 8.463 8.463 8.134 0.329 RESID 570 (E): N 120.083 120.083 116.415 3.668 RESID 570 (E): HA 4.351 4.351 4.512 -0.161 RESID 570 (E): C 174.683 174.683 177.855 -3.172 RESID 570 (E): CA 57.525 57.525 56.934 0.591 RESID 570 (E): CB 27.231 27.231 30.282 -3.051 RESID 570 (E): H 10.398 10.398 8.549 1.849 RESID 571 (I): N 119.363 119.363 120.433 -1.070 RESID 571 (I): HA 4.379 4.379 4.171 0.208 RESID 571 (I): C 174.913 174.913 175.884 -0.971 RESID 571 (I): CA 58.820 58.820 61.649 -2.829 RESID 571 (I): CB 39.586 39.586 37.637 1.949 RESID 571 (I): H 6.526 6.526 8.162 -1.636 RESID 572 (S): N 121.258 121.258 114.295 6.963 RESID 572 (S): HA 4.352 4.352 4.301 0.051 RESID 572 (S): C 175.617 175.617 174.887 0.730 RESID 572 (S): CA 60.125 60.125 59.246 0.879 RESID 572 (S): CB 63.063 63.063 62.750 0.313 RESID 572 (S): H 8.618 8.618 8.132 0.486 RESID 573 (G): N 111.836 111.836 111.769 0.067 RESID 573 (G): C 173.828 173.828 173.429 0.399 RESID 573 (G): CA 44.855 44.855 45.265 -0.410 RESID 573 (G): H 8.691 8.691 8.637 0.054 RESID 574 (Y): N 116.297 116.297 120.838 -4.541 RESID 574 (Y): HA 5.761 5.761 4.786 0.975 RESID 574 (Y): C 175.520 175.520 174.543 0.977 RESID 574 (Y): CA 56.519 56.519 57.460 -0.941 RESID 574 (Y): CB 41.917 41.917 41.343 0.574 RESID 574 (Y): H 7.854 7.854 7.714 0.140 RESID 575 (A): N 126.117 126.117 122.907 3.210 RESID 575 (A): HA 5.407 5.407 4.772 0.635 RESID 575 (A): C 176.096 176.096 175.152 0.944 RESID 575 (A): CA 50.372 50.372 50.456 -0.084 RESID 575 (A): CB 24.366 24.366 21.763 2.603 RESID 576 (K): HA 5.710 5.710 5.372 0.338 RESID 576 (K): C 173.794 173.794 174.625 -0.831 RESID 576 (K): CA 55.390 55.390 55.265 0.125 RESID 576 (K): CB 36.941 36.941 36.401 0.540 RESID 577 (I): N 120.000 120.000 121.657 -1.657 RESID 577 (I): HA 4.445 4.445 4.674 -0.229 RESID 577 (I): C 171.242 171.242 173.306 -2.064 RESID 577 (I): CA 60.380 60.380 59.251 1.129 RESID 577 (I): CB 42.316 42.316 41.837 0.479 RESID 577 (I): H 8.041 8.041 8.894 -0.853 RESID 578 (T): N 122.357 122.357 122.404 -0.047 RESID 578 (T): HA 5.344 5.344 5.367 -0.023 RESID 578 (T): C 173.601 173.601 173.972 -0.371 RESID 578 (T): CA 61.849 61.849 61.048 0.800 RESID 578 (T): CB 70.593 70.593 70.806 -0.213 RESID 578 (T): H 8.043 8.043 8.221 -0.178 RESID 579 (V): N 126.489 126.489 126.474 0.015 RESID 579 (V): HA 4.140 4.140 4.211 -0.071 RESID 579 (V): C 174.015 174.015 174.326 -0.311 RESID 579 (V): CA 60.252 60.252 60.704 -0.452 RESID 579 (V): CB 35.153 35.153 34.861 0.292 RESID 579 (V): H 9.349 9.349 8.325 1.024 RESID 580 (D): N 126.891 126.891 125.828 1.063 RESID 580 (D): HA 4.867 4.867 4.924 -0.057 RESID 580 (D): C 176.752 176.752 176.510 0.242 RESID 580 (D): CA 53.526 53.526 53.591 -0.065 RESID 580 (D): CB 41.816 41.816 42.362 -0.546 RESID 580 (D): H 8.616 8.616 8.579 0.037 RESID 581 (I): N 118.893 118.893 117.435 1.458 RESID 581 (I): HA 4.588 4.588 4.542 0.046 RESID 581 (I): C 176.717 176.717 176.279 0.438 RESID 581 (I): CA 60.101 60.101 59.879 0.222 RESID 581 (I): CB 38.055 38.055 38.353 -0.298 RESID 581 (I): H 8.627 8.627 8.149 0.478 RESID 582 (G): N 114.728 114.728 112.596 2.132 RESID 582 (G): C 174.442 174.442 174.536 -0.094 RESID 582 (G): CA 47.605 47.605 46.133 1.472 RESID 582 (G): H 9.075 9.075 8.715 0.360 RESID 583 (S): N 120.404 120.404 114.389 6.015 RESID 583 (S): HA 4.549 4.549 4.317 0.232 RESID 583 (S): C 175.149 175.149 172.395 2.754 RESID 583 (S): CA 58.133 58.133 58.775 -0.642 RESID 583 (S): CB 63.647 63.647 63.209 0.438 RESID 583 (S): H 8.812 8.812 8.548 0.264 RESID 584 (A): N 125.527 125.527 120.907 4.620 RESID 584 (A): HA 4.417 4.417 4.738 -0.321 RESID 584 (A): C 175.867 175.867 175.131 0.736 RESID 584 (A): CA 52.367 52.367 52.322 0.045 RESID 584 (A): CB 20.064 20.064 21.137 -1.073 RESID 584 (A): H 7.820 7.820 7.366 0.454 RESID 585 (S): N 109.786 109.786 114.832 -5.046 RESID 585 (S): HA 4.564 4.564 4.709 -0.145 RESID 585 (S): C 173.978 173.978 173.351 0.627 RESID 585 (S): CA 58.220 58.220 58.304 -0.084 RESID 585 (S): CB 64.962 64.962 63.768 1.194 RESID 585 (S): H 8.785 8.785 8.625 0.160 RESID 586 (Q): N 116.690 116.690 118.365 -1.675 RESID 586 (Q): HA 5.148 5.148 4.895 0.253 RESID 586 (Q): C 172.923 172.923 173.472 -0.549 RESID 586 (Q): CA 53.996 53.996 54.874 -0.878 RESID 586 (Q): CB 34.540 34.540 32.873 1.667 RESID 586 (Q): H 7.144 7.144 7.448 -0.304 RESID 587 (L): N 123.011 123.011 123.513 -0.502 RESID 587 (L): HA 4.668 4.668 5.078 -0.410 RESID 587 (L): C 173.426 173.426 174.367 -0.941 RESID 587 (L): CA 53.378 53.378 53.925 -0.547 RESID 587 (L): CB 47.658 47.658 46.540 1.118 RESID 587 (L): H 9.226 9.226 9.299 -0.073 RESID 588 (E): N 129.185 129.185 126.521 2.664 RESID 588 (E): HA 5.309 5.309 5.749 -0.440 RESID 588 (E): C 175.409 175.409 175.026 0.383 RESID 588 (E): CA 54.650 54.650 54.553 0.097 RESID 588 (E): CB 32.048 32.048 32.996 -0.948 RESID 588 (E): H 8.830 8.830 9.048 -0.218 RESID 589 (A): N 126.011 126.011 127.294 -1.283 RESID 589 (A): HA 5.903 5.903 5.158 0.745 RESID 589 (A): C 174.861 174.861 175.343 -0.482 RESID 589 (A): CA 51.147 51.147 51.297 -0.150 RESID 589 (A): CB 24.857 24.857 23.002 1.855 RESID 589 (A): H 9.748 9.748 8.298 1.450 RESID 590 (A): N 120.783 120.783 124.855 -4.072 RESID 590 (A): HA 4.817 4.817 5.051 -0.234 RESID 590 (A): C 174.731 174.731 175.383 -0.652 RESID 590 (A): CA 51.128 51.128 50.629 0.499 RESID 590 (A): CB 23.100 23.100 22.366 0.734 RESID 590 (A): H 9.392 9.392 8.869 0.523 RESID 591 (F): N 116.572 116.572 118.820 -2.248 RESID 591 (F): HA 6.007 6.007 4.821 1.186 RESID 591 (F): C 175.059 175.059 174.105 0.954 RESID 591 (F): CA 56.456 56.456 56.989 -0.532 RESID 591 (F): CB 43.323 43.323 43.006 0.317 RESID 591 (F): H 8.394 8.394 8.691 -0.297 RESID 592 (N): N 116.166 116.166 120.282 -4.116 RESID 592 (N): HA 5.164 5.164 5.342 -0.178 RESID 592 (N): C 172.073 172.073 174.929 -2.856 RESID 592 (N): CA 53.727 53.727 52.016 1.711 RESID 592 (N): CB 41.232 41.232 40.745 0.487 RESID 592 (N): H 9.117 9.117 8.829 0.288 RESID 593 (D): N 118.039 118.039 122.931 -4.892 RESID 593 (D): HA 4.219 4.219 4.438 -0.219 RESID 593 (D): C 177.248 177.248 177.468 -0.220 RESID 593 (D): CA 52.251 52.251 55.204 -2.953 RESID 593 (D): CB 40.722 40.722 40.531 0.191 RESID 593 (D): H 7.558 7.558 8.255 -0.697 RESID 594 (G): N 110.622 110.622 105.309 5.313 RESID 594 (G): C 173.126 173.126 173.889 -0.763 RESID 594 (G): CA 45.529 45.529 45.081 0.448 RESID 594 (G): H 8.742 8.742 8.234 0.508 RESID 595 (N): N 120.863 120.863 117.557 3.306 RESID 595 (N): HA 4.757 4.757 4.866 -0.109 RESID 595 (N): C 174.434 174.434 174.817 -0.383 RESID 595 (N): CA 52.167 52.167 52.663 -0.496 RESID 595 (N): CB 39.388 39.388 38.678 0.710 RESID 595 (N): H 8.424 8.424 7.909 0.515 RESID 596 (N): N 113.308 113.308 115.245 -1.937 RESID 596 (N): HA 4.230 4.230 4.743 -0.513 RESID 596 (N): C 173.796 173.796 174.215 -0.419 RESID 596 (N): CA 54.425 54.425 54.490 -0.065 RESID 596 (N): CB 38.153 38.153 37.781 0.372 RESID 596 (N): H 8.744 8.744 8.816 -0.072 RESID 597 (N): N 118.418 118.418 119.137 -0.719 RESID 597 (N): HA 5.118 5.118 4.999 0.119 RESID 597 (N): C 173.474 173.474 173.996 -0.522 RESID 597 (N): CA 53.138 53.138 52.730 0.408 RESID 597 (N): CB 38.622 38.622 39.053 -0.431 RESID 597 (N): H 8.032 8.032 8.350 -0.318 RESID 598 (W): N 120.990 120.990 121.832 -0.842 RESID 598 (W): HA 4.856 4.856 5.135 -0.279 RESID 598 (W): C 176.220 176.220 176.646 -0.426 RESID 598 (W): CA 57.233 57.233 56.032 1.201 RESID 598 (W): CB 32.219 32.219 30.387 1.832 RESID 598 (W): H 8.842 8.842 8.245 0.597 RESID 599 (D): N 122.210 122.210 125.119 -2.909 RESID 599 (D): HA 5.247 5.247 5.111 0.136 RESID 599 (D): CA 53.246 53.246 53.680 -0.434 RESID 599 (D): CB 41.898 41.898 41.304 0.594 RESID 599 (D): H 9.831 9.831 8.963 0.868 RESID 600 (S): N 117.252 117.252 118.854 -1.602 RESID 600 (S): HA 5.141 5.141 4.496 0.645 RESID 600 (S): CA 55.907 55.907 60.525 -4.618 RESID 600 (S): H 9.328 9.328 8.825 0.503 RESID 601 (N): N 123.197 123.197 114.611 8.586 RESID 601 (N): HA 4.429 4.429 4.683 -0.254 RESID 601 (N): C 176.895 176.895 173.960 2.935 RESID 601 (N): CA 53.093 53.093 53.899 -0.806 RESID 601 (N): CB 39.150 39.150 38.408 0.742 RESID 601 (N): H 8.715 8.715 8.171 0.544 RESID 602 (N): N 116.099 116.099 117.557 -1.458 RESID 602 (N): HA 4.444 4.444 4.845 -0.401 RESID 602 (N): C 176.304 176.304 174.874 1.430 RESID 602 (N): CA 54.465 54.465 54.075 0.390 RESID 602 (N): CB 37.277 37.277 40.329 -3.052 RESID 602 (N): H 9.184 9.184 8.267 0.917 RESID 603 (T): N 110.445 110.445 112.120 -1.675 RESID 603 (T): HA 3.835 3.835 4.294 -0.459 RESID 603 (T): C 173.186 173.186 173.572 -0.386 RESID 603 (T): CA 65.006 65.006 63.510 1.496 RESID 603 (T): CB 69.653 69.653 68.962 0.691 RESID 603 (T): H 7.829 7.829 8.010 -0.181 RESID 604 (K): N 121.909 121.909 122.106 -0.197 RESID 604 (K): HA 4.137 4.137 4.386 -0.249 RESID 604 (K): C 177.262 177.262 176.628 0.634 RESID 604 (K): CA 57.767 57.767 55.411 2.356 RESID 604 (K): CB 32.376 32.376 32.050 0.326 RESID 604 (K): H 7.714 7.714 8.208 -0.494 RESID 605 (N): N 108.823 108.823 115.422 -6.599 RESID 605 (N): HA 3.940 3.940 4.381 -0.441 RESID 605 (N): C 171.742 171.742 174.164 -2.422 RESID 605 (N): CA 54.159 54.159 55.769 -1.610 RESID 605 (N): CB 39.027 39.027 38.422 0.605 RESID 605 (N): H 8.274 8.274 7.818 0.456 RESID 606 (Y): N 117.628 117.628 119.337 -1.709 RESID 606 (Y): HA 4.827 4.827 4.945 -0.118 RESID 606 (Y): C 174.468 174.468 175.270 -0.802 RESID 606 (Y): CA 57.569 57.569 57.420 0.149 RESID 606 (Y): CB 41.555 41.555 40.813 0.742 RESID 606 (Y): H 9.055 9.055 8.195 0.860 RESID 607 (L): N 121.811 121.811 124.586 -2.775 RESID 607 (L): HA 5.303 5.303 5.099 0.204 RESID 607 (L): C 175.673 175.673 176.477 -0.804 RESID 607 (L): CA 53.244 53.244 54.231 -0.987 RESID 607 (L): CB 43.971 43.971 42.322 1.649 RESID 607 (L): H 7.983 7.983 8.950 -0.967 RESID 608 (F): N 121.390 121.390 123.950 -2.560 RESID 608 (F): HA 4.827 4.827 4.906 -0.079 RESID 608 (F): C 175.786 175.786 174.279 1.507 RESID 608 (F): CA 56.851 56.851 57.166 -0.315 RESID 608 (F): CB 42.563 42.563 43.564 -1.001 RESID 608 (F): H 9.240 9.240 9.278 -0.038 RESID 609 (S): N 117.589 117.589 114.828 2.761 RESID 609 (S): HA 4.979 4.979 4.916 0.063 RESID 609 (S): C 173.269 173.269 174.038 -0.769 RESID 609 (S): CA 57.811 57.811 56.556 1.255 RESID 609 (S): CB 64.856 64.856 64.615 0.241 RESID 609 (S): H 8.948 8.948 8.414 0.534 RESID 610 (T): N 112.845 112.845 112.708 0.137 RESID 610 (T): HA 3.871 3.871 4.179 -0.308 RESID 610 (T): C 174.439 174.439 175.708 -1.269 RESID 610 (T): CA 64.353 64.353 63.373 0.980 RESID 610 (T): CB 69.421 69.421 69.267 0.154 RESID 611 (G): N 112.157 112.157 110.148 2.009 RESID 611 (G): C 174.430 174.430 173.049 1.381 RESID 611 (G): CA 43.866 43.866 44.848 -0.982 RESID 611 (G): H 8.468 8.468 8.042 0.426 RESID 612 (T): N 120.992 120.992 120.584 0.408 RESID 612 (T): HA 5.483 5.483 5.230 0.253 RESID 612 (T): C 174.819 174.819 173.786 1.033 RESID 612 (T): CA 62.563 62.563 61.581 0.982 RESID 612 (T): CB 70.093 70.093 71.182 -1.089 RESID 612 (T): H 8.736 8.736 8.324 0.412 RESID 613 (S): N 122.602 122.602 122.021 0.581 RESID 613 (S): HA 5.489 5.489 4.999 0.490 RESID 613 (S): C 172.064 172.064 172.930 -0.866 RESID 613 (S): CA 58.813 58.813 57.547 1.266 RESID 613 (S): CB 67.694 67.694 66.770 0.924 RESID 613 (S): H 9.051 9.051 9.261 -0.210 RESID 614 (T): N 117.759 117.759 118.136 -0.377 RESID 614 (T): HA 5.256 5.256 5.341 -0.085 RESID 614 (T): C 173.632 173.632 172.931 0.701 RESID 614 (T): CA 62.724 62.724 61.859 0.865 RESID 614 (T): CB 70.908 70.908 71.263 -0.355 RESID 614 (T): H 9.523 9.523 8.748 0.775 RESID 615 (Y): N 131.519 131.519 128.329 3.190 RESID 615 (Y): HA 5.213 5.213 4.525 0.688 RESID 615 (Y): C 172.999 172.999 174.980 -1.981 RESID 615 (Y): CA 57.163 57.163 58.190 -1.027 RESID 615 (Y): CB 41.569 41.569 40.818 0.751 RESID 615 (Y): H 10.029 10.029 9.519 0.510 RESID 616 (T): N 124.674 124.674 122.963 1.711 RESID 616 (T): HA 4.370 4.370 4.756 -0.386 RESID 616 (T): CA 58.725 58.725 59.671 -0.946 RESID 616 (T): CB 70.070 70.070 69.935 0.135 RESID 616 (T): H 8.027 8.027 8.865 -0.838 RESID 617 (P): HA 4.092 4.092 4.644 -0.552 RESID 617 (P): C 177.011 177.011 177.202 -0.191 RESID 617 (P): CA 62.887 62.887 62.078 0.809 RESID 617 (P): CB 32.324 32.324 32.633 -0.309 RESID 618 (G): N 108.881 108.881 106.236 2.645 RESID 618 (G): C 173.673 173.673 174.100 -0.427 RESID 618 (G): CA 43.996 43.996 44.810 -0.814 RESID 618 (G): H 8.261 8.261 8.213 0.048 RESID 619 (S): N 114.743 114.743 114.234 0.509 RESID 619 (S): HA 4.537 4.537 4.484 0.053 RESID 619 (S): C 175.706 175.706 174.441 1.265 RESID 619 (S): CA 57.617 57.617 58.545 -0.928 RESID 619 (S): CB 64.294 64.294 63.706 0.588 RESID 619 (S): H 8.380 8.380 8.650 -0.270 RESID 620 (N): N 121.360 121.360 120.634 0.726 RESID 620 (N): HA 4.412 4.412 4.962 -0.550 RESID 620 (N): C 175.289 175.289 175.024 0.265 RESID 620 (N): CA 54.353 54.353 53.275 1.078 RESID 620 (N): CB 37.733 37.733 38.376 -0.643 RESID 620 (N): H 9.296 9.296 8.110 1.186 RESID 621 (G): N 105.883 105.883 109.018 -3.135 RESID 621 (G): C 174.510 174.510 173.832 0.678 RESID 621 (G): CA 45.229 45.229 45.808 -0.579 RESID 621 (G): H 8.528 8.528 8.465 0.063 RESID 622 (A): N 123.803 123.803 121.734 2.069 RESID 622 (A): HA 4.416 4.416 4.567 -0.151 RESID 622 (A): C 176.820 176.820 176.347 0.473 RESID 622 (A): CA 51.851 51.851 51.015 0.836 RESID 622 (A): CB 19.804 19.804 20.448 -0.644 RESID 622 (A): H 7.486 7.486 7.832 -0.346 RESID 623 (A): N 123.284 123.284 127.310 -4.026 RESID 623 (A): HA 4.590 4.590 4.180 0.410 RESID 623 (A): C 178.770 178.770 177.122 1.648 RESID 623 (A): CA 52.627 52.627 53.158 -0.531 RESID 623 (A): CB 20.087 20.087 19.336 0.751 RESID 623 (A): H 8.397 8.397 8.776 -0.379 RESID 624 (G): N 108.970 108.970 109.198 -0.228 RESID 624 (G): C 173.156 173.156 173.385 -0.229 RESID 624 (G): CA 44.857 44.857 44.871 -0.014 RESID 624 (G): H 8.438 8.438 8.498 -0.060 RESID 625 (T): N 108.929 108.929 110.819 -1.890 RESID 625 (T): HA 4.603 4.603 4.554 0.049 RESID 625 (T): C 172.765 172.765 172.685 0.080 RESID 625 (T): CA 60.350 60.350 60.762 -0.412 RESID 625 (T): CB 72.295 72.295 71.645 0.649 RESID 625 (T): H 7.833 7.833 7.672 0.161 RESID 626 (I): N 123.623 123.623 119.560 4.063 RESID 626 (I): HA 4.817 4.817 4.915 -0.098 RESID 626 (I): C 175.596 175.596 175.194 0.402 RESID 626 (I): CA 61.049 61.049 59.237 1.812 RESID 626 (I): CB 41.178 41.178 39.413 1.765 RESID 626 (I): H 8.594 8.594 8.106 0.488 RESID 627 (R): N 127.431 127.431 127.043 0.388 RESID 627 (R): HA 4.935 4.935 4.699 0.236 RESID 627 (R): C 175.183 175.183 175.534 -0.351 RESID 627 (R): CA 53.768 53.768 54.074 -0.306 RESID 627 (R): CB 33.776 33.776 32.951 0.825 RESID 627 (R): H 8.979 8.979 9.003 -0.024 RESID 628 (T): N 118.452 118.452 119.667 -1.215 RESID 628 (T): HA 4.410 4.410 4.473 -0.063 RESID 628 (T): C 174.845 174.845 174.880 -0.035 RESID 628 (T): CA 63.962 63.962 62.264 1.698 RESID 628 (T): CB 69.488 69.488 69.278 0.210 RESID 628 (T): H 8.697 8.697 8.519 0.178 RESID 629 (G): N 114.137 114.137 109.660 4.477 RESID 629 (G): C 171.903 171.903 172.745 -0.842 RESID 629 (G): CA 43.747 43.747 44.411 -0.664 RESID 629 (G): H 8.626 8.626 8.275 0.351 RESID 630 (A): N 120.627 120.627 124.518 -3.891 RESID 630 (A): HA 3.692 3.692 4.198 -0.506 RESID 630 (A): CA 49.428 49.428 50.894 -1.466 RESID 630 (A): CB 18.071 18.071 18.362 -0.291 RESID 630 (A): H 7.980 7.980 8.196 -0.216 RESID 631 (P): HA 4.125 4.125 4.566 -0.441 RESID 631 (P): C 175.721 175.721 175.838 -0.117 RESID 631 (P): CA 62.940 62.940 62.555 0.385 RESID 631 (P): CB 31.745 31.745 32.883 -1.138 RESID 632 (S): N 113.689 113.689 115.717 -2.028 RESID 632 (S): HA 4.295 4.295 4.394 -0.099 RESID 632 (S): C 173.816 173.816 174.142 -0.326 RESID 632 (S): CA 57.689 57.689 58.233 -0.544 RESID 632 (S): CB 64.133 64.133 63.478 0.655 RESID 632 (S): H 7.969 7.969 8.213 -0.244 N HA C CA CB H RESID 532 (T): 0.343 0.323 -0.591 -0.531 0.404 0.169 RESID 533 (T): -2.908 0.120 -0.272 -2.828 0.286 -0.392 RESID 534 (N): -2.811 0.053 -0.660 0.600 -2.124 0.351 RESID 535 (K): 1.686 0.230 0.939 -0.528 -0.459 0.016 RESID 536 (V): 5.031 -0.062 0.207 0.590 2.237 -0.098 RESID 537 (T): 0.241 -0.034 -0.882 -1.057 -0.054 0.829 RESID 538 (V): 0.021 -0.497 0.891 -0.024 0.414 -0.273 RESID 539 (Y): -2.726 -0.191 -0.783 0.465 -0.381 -0.194 RESID 540 (Y): -1.031 -0.558 -0.515 1.237 0.177 0.608 RESID 541 (K): 3.932 0.006 -1.780 0.802 0.409 0.729 RESID 542 (K): -2.080 -0.047 4.276 -4.373 -1.078 -0.008 RESID 543 (G): 0.155 ----- 1.136 1.769 ----- -0.363 RESID 544 (F): 0.863 -0.107 -0.772 -3.524 -1.919 -0.279 RESID 545 (N): 2.317 -0.317 2.012 2.898 -0.067 0.053 RESID 546 (S): -1.820 0.035 ----- -2.790 -0.061 ----- RESID 547 (P): ----- 0.127 0.705 0.148 0.124 ----- RESID 548 (Y): 2.285 0.390 0.093 -0.572 -2.469 0.415 RESID 549 (I): 1.563 0.427 -1.834 -0.068 0.785 ----- RESID 550 (H): 6.962 0.677 1.543 -0.182 2.304 0.734 RESID 551 (Y): -0.895 0.953 0.544 1.968 1.412 0.027 RESID 552 (R): -2.788 0.067 ----- -0.477 -1.427 -0.215 RESID 553 (P): ----- 0.090 0.298 0.092 -0.538 ----- RESID 554 (A): 1.069 -0.239 2.381 2.360 1.285 -0.144 RESID 555 (G): 3.699 ----- 1.044 0.582 ----- 0.586 RESID 556 (G): 0.837 ----- 0.208 -1.373 ----- 0.818 RESID 557 (S): 3.884 0.184 1.287 0.432 0.532 0.945 RESID 558 (W): 2.675 -0.279 2.033 0.955 0.049 -0.145 RESID 559 (T): -7.907 -0.451 0.310 -1.170 0.480 -0.804 RESID 560 (A): -1.405 0.249 1.850 -0.412 -0.548 -0.014 RESID 561 (A): 1.827 -0.028 ----- 1.757 -2.269 0.631 RESID 562 (P): ----- -0.401 -3.508 1.415 0.083 ----- RESID 563 (G): 2.345 ----- -0.376 -2.284 ----- 0.930 RESID 564 (V): 5.483 -0.042 0.140 1.605 -0.428 ----- RESID 565 (K): 4.509 -0.572 0.320 2.378 0.887 0.196 RESID 566 (M): 1.285 0.207 -0.071 -0.459 3.085 -0.205 RESID 567 (Q): -2.898 0.083 0.279 -0.105 0.621 0.410 RESID 568 (D): -3.365 0.195 0.802 0.764 -0.479 0.124 RESID 569 (A): -3.790 0.242 -2.317 -2.026 2.058 0.329 RESID 570 (E): 3.668 -0.161 -3.172 0.591 -3.051 1.849 RESID 571 (I): -1.070 0.208 -0.971 -2.829 1.949 -1.636 RESID 572 (S): 6.963 0.051 0.730 0.879 0.313 0.486 RESID 573 (G): 0.067 ----- 0.399 -0.410 ----- 0.054 RESID 574 (Y): -4.541 0.975 0.977 -0.941 0.574 0.140 RESID 575 (A): 3.210 0.635 0.944 -0.084 2.603 ----- RESID 576 (K): ----- 0.338 -0.831 0.125 0.540 ----- RESID 577 (I): -1.657 -0.229 -2.064 1.129 0.479 -0.853 RESID 578 (T): -0.047 -0.023 -0.371 0.800 -0.213 -0.178 RESID 579 (V): 0.015 -0.071 -0.311 -0.452 0.292 1.024 RESID 580 (D): 1.063 -0.057 0.242 -0.065 -0.546 0.037 RESID 581 (I): 1.458 0.046 0.438 0.222 -0.298 0.478 RESID 582 (G): 2.132 ----- -0.094 1.472 ----- 0.360 RESID 583 (S): 6.015 0.232 2.754 -0.642 0.438 0.264 RESID 584 (A): 4.620 -0.321 0.736 0.045 -1.073 0.454 RESID 585 (S): -5.046 -0.145 0.627 -0.084 1.194 0.160 RESID 586 (Q): -1.675 0.253 -0.549 -0.878 1.667 -0.304 RESID 587 (L): -0.502 -0.410 -0.941 -0.547 1.118 -0.073 RESID 588 (E): 2.664 -0.440 0.383 0.097 -0.948 -0.218 RESID 589 (A): -1.283 0.745 -0.482 -0.150 1.855 1.450 RESID 590 (A): -4.072 -0.234 -0.652 0.499 0.734 0.523 RESID 591 (F): -2.248 1.186 0.954 -0.532 0.317 -0.297 RESID 592 (N): -4.116 -0.178 -2.856 1.711 0.487 0.288 RESID 593 (D): -4.892 -0.219 -0.220 -2.953 0.191 -0.697 RESID 594 (G): 5.313 ----- -0.763 0.448 ----- 0.508 RESID 595 (N): 3.306 -0.109 -0.383 -0.496 0.710 0.515 RESID 596 (N): -1.937 -0.513 -0.419 -0.065 0.372 -0.072 RESID 597 (N): -0.719 0.119 -0.522 0.408 -0.431 -0.318 RESID 598 (W): -0.842 -0.279 -0.426 1.201 1.832 0.597 RESID 599 (D): -2.909 0.136 ----- -0.434 0.594 0.868 RESID 600 (S): -1.602 0.645 ----- -4.618 ----- 0.503 RESID 601 (N): 8.586 -0.254 2.935 -0.806 0.742 0.544 RESID 602 (N): -1.458 -0.401 1.430 0.390 -3.052 0.917 RESID 603 (T): -1.675 -0.459 -0.386 1.496 0.691 -0.181 RESID 604 (K): -0.197 -0.249 0.634 2.356 0.326 -0.494 RESID 605 (N): -6.599 -0.441 -2.422 -1.610 0.605 0.456 RESID 606 (Y): -1.709 -0.118 -0.802 0.149 0.742 0.860 RESID 607 (L): -2.775 0.204 -0.804 -0.987 1.649 -0.967 RESID 608 (F): -2.560 -0.079 1.507 -0.315 -1.001 -0.038 RESID 609 (S): 2.761 0.063 -0.769 1.255 0.241 0.534 RESID 610 (T): 0.137 -0.308 -1.269 0.980 0.154 ----- RESID 611 (G): 2.009 ----- 1.381 -0.982 ----- 0.426 RESID 612 (T): 0.408 0.253 1.033 0.982 -1.089 0.412 RESID 613 (S): 0.581 0.490 -0.866 1.266 0.924 -0.210 RESID 614 (T): -0.377 -0.085 0.701 0.865 -0.355 0.775 RESID 615 (Y): 3.190 0.688 -1.981 -1.027 0.751 0.510 RESID 616 (T): 1.711 -0.386 ----- -0.946 0.135 -0.838 RESID 617 (P): ----- -0.552 -0.191 0.809 -0.309 ----- RESID 618 (G): 2.645 ----- -0.427 -0.814 ----- 0.048 RESID 619 (S): 0.509 0.053 1.265 -0.928 0.588 -0.270 RESID 620 (N): 0.726 -0.550 0.265 1.078 -0.643 1.186 RESID 621 (G): -3.135 ----- 0.678 -0.579 ----- 0.063 RESID 622 (A): 2.069 -0.151 0.473 0.836 -0.644 -0.346 RESID 623 (A): -4.026 0.410 1.648 -0.531 0.751 -0.379 RESID 624 (G): -0.228 ----- -0.229 -0.014 ----- -0.060 RESID 625 (T): -1.890 0.049 0.080 -0.412 0.649 0.161 RESID 626 (I): 4.063 -0.098 0.402 1.812 1.765 0.488 RESID 627 (R): 0.388 0.236 -0.351 -0.306 0.825 -0.024 RESID 628 (T): -1.215 -0.063 -0.035 1.698 0.210 0.178 RESID 629 (G): 4.477 ----- -0.842 -0.664 ----- 0.351 RESID 630 (A): -3.891 -0.506 ----- -1.466 -0.291 -0.216 RESID 631 (P): ----- -0.441 -0.117 0.385 -1.138 ----- RESID 632 (S): -2.028 -0.099 -0.326 -0.544 0.655 -0.244 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 95 Average Difference: -0.194 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 113 Average Difference: -0.008 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.261 ppm Count: 95 Average Difference: -0.058 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 102 Average Difference: 0.046 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 88 Average Difference: -0.215 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 90 Average Difference: -0.170 +/- 0.545 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 174.175 0.134 RESID 531 (G): CA 45.176 45.176 44.578 0.598 RESID 532 (T): N 113.802 113.802 116.002 -2.200 RESID 532 (T): HA 4.429 4.429 4.412 0.017 RESID 532 (T): C 174.430 174.430 174.414 0.016 RESID 532 (T): CA 61.577 61.577 63.916 -2.339 RESID 532 (T): CB 69.849 69.849 68.467 1.382 RESID 532 (T): H 8.140 8.140 8.415 -0.275 RESID 533 (T): N 115.407 115.407 119.078 -3.671 RESID 533 (T): HA 4.350 4.350 4.361 -0.011 RESID 533 (T): C 173.831 173.831 173.792 0.039 RESID 533 (T): CA 60.266 60.266 62.876 -2.610 RESID 533 (T): CB 69.788 69.788 70.565 -0.777 RESID 533 (T): H 8.019 8.019 9.524 -1.505 RESID 534 (N): N 121.822 121.822 120.672 1.150 RESID 534 (N): HA 4.836 4.836 5.073 -0.237 RESID 534 (N): C 174.057 174.057 173.698 0.359 RESID 534 (N): CA 52.686 52.686 52.373 0.313 RESID 534 (N): CB 39.156 39.156 40.469 -1.313 RESID 534 (N): H 8.863 8.863 8.537 0.326 RESID 535 (K): N 119.369 119.369 117.702 1.667 RESID 535 (K): HA 5.185 5.185 5.114 0.071 RESID 535 (K): C 175.924 175.924 174.974 0.950 RESID 535 (K): CA 54.531 54.531 55.091 -0.560 RESID 535 (K): CB 36.016 36.016 36.771 -0.755 RESID 535 (K): H 8.347 8.347 8.167 0.180 RESID 536 (V): N 123.112 123.112 120.305 2.807 RESID 536 (V): HA 4.573 4.573 4.411 0.162 RESID 536 (V): C 174.602 174.602 174.935 -0.333 RESID 536 (V): CA 61.145 61.145 61.454 -0.309 RESID 536 (V): CB 34.773 34.773 34.572 0.201 RESID 536 (V): H 8.828 8.828 8.946 -0.118 RESID 537 (T): N 125.255 125.255 124.209 1.046 RESID 537 (T): HA 5.396 5.396 5.361 0.035 RESID 537 (T): C 173.129 173.129 173.834 -0.705 RESID 537 (T): CA 61.611 61.611 61.839 -0.228 RESID 537 (T): CB 70.113 70.113 69.877 0.236 RESID 537 (T): H 8.914 8.914 9.032 -0.118 RESID 538 (V): N 126.696 126.696 127.008 -0.312 RESID 538 (V): HA 4.534 4.534 4.584 -0.050 RESID 538 (V): C 175.565 175.565 174.645 0.920 RESID 538 (V): CA 60.879 60.879 60.994 -0.115 RESID 538 (V): CB 35.179 35.179 33.482 1.697 RESID 538 (V): H 8.585 8.585 8.863 -0.278 RESID 539 (Y): N 124.488 124.488 128.108 -3.620 RESID 539 (Y): HA 5.258 5.258 5.230 0.028 RESID 539 (Y): C 174.309 174.309 174.549 -0.240 RESID 539 (Y): CA 57.266 57.266 56.595 0.671 RESID 539 (Y): CB 40.410 40.410 41.451 -1.041 RESID 539 (Y): H 9.111 9.111 9.183 -0.072 RESID 540 (Y): N 125.848 125.848 124.672 1.176 RESID 540 (Y): HA 5.026 5.026 5.638 -0.612 RESID 540 (Y): C 173.346 173.346 173.593 -0.247 RESID 540 (Y): CA 56.602 56.602 54.752 1.850 RESID 540 (Y): CB 42.958 42.958 42.703 0.255 RESID 540 (Y): H 9.580 9.580 8.960 0.620 RESID 541 (K): N 131.489 131.489 127.885 3.604 RESID 541 (K): HA 3.452 3.452 3.897 -0.445 RESID 541 (K): C 172.904 172.904 174.789 -1.885 RESID 541 (K): CA 55.715 55.715 54.930 0.785 RESID 541 (K): CB 33.097 33.097 33.122 -0.025 RESID 541 (K): H 8.406 8.406 8.621 -0.215 RESID 542 (K): N 125.132 125.132 127.012 -1.880 RESID 542 (K): HA 3.938 3.938 3.754 0.184 RESID 542 (K): C 180.078 180.078 176.142 3.936 RESID 542 (K): CA 52.436 52.436 56.286 -3.850 RESID 542 (K): CB 31.605 31.605 32.722 -1.117 RESID 542 (K): H 7.515 7.515 7.606 -0.091 RESID 543 (G): N 112.724 112.724 112.928 -0.204 RESID 543 (G): C 174.151 174.151 172.908 1.243 RESID 543 (G): CA 46.290 46.290 44.577 1.713 RESID 543 (G): H 7.629 7.629 8.097 -0.468 RESID 544 (F): N 121.583 121.583 120.045 1.538 RESID 544 (F): HA 4.722 4.722 4.873 -0.151 RESID 544 (F): C 175.876 175.876 176.054 -0.178 RESID 544 (F): CA 57.110 57.110 57.334 -0.224 RESID 544 (F): CB 38.391 38.391 39.933 -1.542 RESID 544 (F): H 8.557 8.557 8.821 -0.264 RESID 545 (N): N 117.559 117.559 117.248 0.311 RESID 545 (N): HA 4.464 4.464 4.881 -0.417 RESID 545 (N): C 176.289 176.289 175.244 1.045 RESID 545 (N): CA 56.420 56.420 53.770 2.650 RESID 545 (N): CB 39.263 39.263 40.915 -1.652 RESID 545 (N): H 8.561 8.561 8.785 -0.224 RESID 546 (S): N 112.901 112.901 115.706 -2.805 RESID 546 (S): HA 4.862 4.862 4.805 0.057 RESID 546 (S): CA 53.586 53.586 55.281 -1.695 RESID 546 (S): CB 63.708 63.708 63.624 0.084 RESID 547 (P): HA 4.593 4.593 4.348 0.245 RESID 547 (P): C 175.806 175.806 175.309 0.497 RESID 547 (P): CA 62.521 62.521 62.285 0.236 RESID 547 (P): CB 32.663 32.663 32.386 0.276 RESID 548 (Y): N 122.230 122.230 119.803 2.427 RESID 548 (Y): HA 4.877 4.877 4.483 0.394 RESID 548 (Y): C 174.660 174.660 173.897 0.763 RESID 548 (Y): CA 56.660 56.660 57.334 -0.674 RESID 548 (Y): CB 40.462 40.462 43.372 -2.910 RESID 548 (Y): H 9.141 9.141 8.135 1.006 RESID 549 (I): N 118.425 118.425 119.171 -0.746 RESID 549 (I): HA 5.072 5.072 4.570 0.502 RESID 549 (I): C 171.422 171.422 173.043 -1.621 RESID 549 (I): CA 58.429 58.429 58.742 -0.313 RESID 549 (I): CB 41.756 41.756 41.559 0.197 RESID 550 (H): N 133.248 133.248 126.684 6.564 RESID 550 (H): HA 5.363 5.363 4.693 0.670 RESID 550 (H): C 174.988 174.988 173.308 1.680 RESID 550 (H): CA 53.915 53.915 54.146 -0.231 RESID 550 (H): CB 34.774 34.774 32.686 2.088 RESID 550 (H): H 8.956 8.956 8.286 0.670 RESID 551 (Y): N 121.831 121.831 122.643 -0.812 RESID 551 (Y): HA 6.183 6.183 5.533 0.650 RESID 551 (Y): C 173.934 173.934 173.461 0.473 RESID 551 (Y): CA 56.668 56.668 54.951 1.717 RESID 551 (Y): CB 42.718 42.718 41.363 1.355 RESID 551 (Y): H 8.204 8.204 8.157 0.047 RESID 552 (R): N 115.619 115.619 118.550 -2.931 RESID 552 (R): HA 4.762 4.762 4.791 -0.029 RESID 552 (R): CA 52.480 52.480 52.643 -0.163 RESID 552 (R): CB 32.038 32.038 33.398 -1.360 RESID 552 (R): H 8.674 8.674 9.048 -0.374 RESID 553 (P): HA 4.556 4.556 4.522 0.034 RESID 553 (P): C 176.736 176.736 176.894 -0.158 RESID 553 (P): CA 62.352 62.352 62.369 -0.017 RESID 553 (P): CB 31.880 31.880 32.789 -0.909 RESID 554 (A): N 125.908 125.908 125.371 0.537 RESID 554 (A): HA 4.022 4.022 3.987 0.035 RESID 554 (A): C 179.217 179.217 177.545 1.672 RESID 554 (A): CA 54.085 54.085 54.811 -0.726 RESID 554 (A): CB 18.232 18.232 19.026 -0.794 RESID 554 (A): H 8.293 8.293 8.145 0.148 RESID 555 (G): N 111.766 111.766 104.726 7.040 RESID 555 (G): C 174.796 174.796 173.634 1.162 RESID 555 (G): CA 45.641 45.641 44.577 1.064 RESID 555 (G): H 8.602 8.602 8.023 0.579 RESID 556 (G): N 109.512 109.512 111.302 -1.790 RESID 556 (G): C 173.368 173.368 173.191 0.177 RESID 556 (G): CA 44.206 44.206 45.506 -1.300 RESID 556 (G): H 8.494 8.494 7.894 0.600 RESID 557 (S): N 117.962 117.962 114.743 3.219 RESID 557 (S): HA 4.690 4.690 4.592 0.098 RESID 557 (S): C 173.656 173.656 172.453 1.203 RESID 557 (S): CA 57.492 57.492 57.042 0.450 RESID 557 (S): CB 64.803 64.803 64.344 0.459 RESID 557 (S): H 8.681 8.681 7.710 0.971 RESID 558 (W): N 123.928 123.928 121.639 2.289 RESID 558 (W): HA 4.452 4.452 4.768 -0.316 RESID 558 (W): C 178.891 178.891 176.731 2.160 RESID 558 (W): CA 58.074 58.074 56.585 1.489 RESID 558 (W): CB 30.706 30.706 30.451 0.255 RESID 558 (W): H 8.392 8.392 8.640 -0.248 RESID 559 (T): N 111.067 111.067 119.850 -8.783 RESID 559 (T): HA 4.037 4.037 4.253 -0.216 RESID 559 (T): C 174.782 174.782 174.593 0.189 RESID 559 (T): CA 61.321 61.321 63.828 -2.507 RESID 559 (T): CB 70.561 70.561 69.710 0.851 RESID 559 (T): H 7.953 7.953 8.427 -0.474 RESID 560 (A): N 123.046 123.046 124.688 -1.642 RESID 560 (A): HA 4.451 4.451 4.196 0.255 RESID 560 (A): C 178.493 178.493 176.674 1.819 RESID 560 (A): CA 51.914 51.914 52.283 -0.369 RESID 560 (A): CB 17.999 17.999 18.710 -0.711 RESID 560 (A): H 8.437 8.437 8.379 0.058 RESID 561 (A): N 129.644 129.644 127.809 1.835 RESID 561 (A): HA 3.941 3.941 3.946 -0.005 RESID 561 (A): CA 51.756 51.756 49.932 1.824 RESID 561 (A): CB 16.150 16.150 18.476 -2.326 RESID 561 (A): H 8.828 8.828 8.247 0.581 RESID 562 (P): HA 3.898 3.898 4.274 -0.376 RESID 562 (P): C 173.280 173.280 176.621 -3.341 RESID 562 (P): CA 63.439 63.439 61.983 1.456 RESID 562 (P): CB 33.511 33.511 33.404 0.107 RESID 563 (G): N 112.224 112.224 109.514 2.710 RESID 563 (G): C 173.977 173.977 174.323 -0.346 RESID 563 (G): CA 43.949 43.949 45.782 -1.833 RESID 563 (G): H 8.763 8.763 7.792 0.971 RESID 564 (V): N 123.427 123.427 118.130 5.297 RESID 564 (V): HA 4.401 4.401 4.461 -0.060 RESID 564 (V): C 174.734 174.734 174.789 -0.055 RESID 564 (V): CA 60.888 60.888 59.948 0.940 RESID 564 (V): CB 34.901 34.901 35.398 -0.497 RESID 565 (K): N 128.212 128.212 123.360 4.852 RESID 565 (K): HA 3.109 3.109 3.702 -0.593 RESID 565 (K): C 176.437 176.437 176.167 0.270 RESID 565 (K): CA 57.187 57.187 55.177 2.010 RESID 565 (K): CB 32.414 32.414 31.941 0.473 RESID 565 (K): H 8.486 8.486 8.357 0.129 RESID 566 (M): N 124.964 124.964 123.703 1.261 RESID 566 (M): HA 4.228 4.228 4.100 0.128 RESID 566 (M): C 175.652 175.652 175.945 -0.293 RESID 566 (M): CA 56.485 56.485 56.741 -0.256 RESID 566 (M): CB 35.011 35.011 32.989 2.022 RESID 566 (M): H 8.202 8.202 8.496 -0.294 RESID 567 (Q): N 121.561 121.561 125.601 -4.040 RESID 567 (Q): HA 4.437 4.437 4.412 0.024 RESID 567 (Q): C 175.809 175.809 175.505 0.304 RESID 567 (Q): CA 54.822 54.822 54.828 -0.007 RESID 567 (Q): CB 30.182 30.182 29.579 0.603 RESID 567 (Q): H 8.489 8.489 8.520 -0.031 RESID 568 (D): N 121.881 121.881 125.358 -3.477 RESID 568 (D): HA 4.783 4.783 4.324 0.459 RESID 568 (D): C 176.715 176.715 175.113 1.602 RESID 568 (D): CA 56.167 56.167 55.418 0.749 RESID 568 (D): CB 40.239 40.239 41.069 -0.830 RESID 568 (D): H 8.780 8.780 8.510 0.270 RESID 569 (A): N 122.696 122.696 126.606 -3.910 RESID 569 (A): HA 4.352 4.352 4.183 0.169 RESID 569 (A): C 175.165 175.165 177.078 -1.913 RESID 569 (A): CA 50.493 50.493 52.175 -1.682 RESID 569 (A): CB 21.735 21.735 20.306 1.429 RESID 569 (A): H 8.463 8.463 8.257 0.206 RESID 570 (E): N 120.083 120.083 116.991 3.092 RESID 570 (E): HA 4.351 4.351 4.447 -0.096 RESID 570 (E): C 174.683 174.683 177.029 -2.346 RESID 570 (E): CA 57.525 57.525 56.299 1.226 RESID 570 (E): CB 27.231 27.231 30.176 -2.945 RESID 570 (E): H 10.398 10.398 8.657 1.741 RESID 571 (I): N 119.363 119.363 119.897 -0.534 RESID 571 (I): HA 4.379 4.379 4.316 0.063 RESID 571 (I): C 174.913 174.913 175.787 -0.874 RESID 571 (I): CA 58.820 58.820 61.609 -2.789 RESID 571 (I): CB 39.586 39.586 38.498 1.089 RESID 571 (I): H 6.526 6.526 7.971 -1.445 RESID 572 (S): N 121.258 121.258 114.694 6.564 RESID 572 (S): HA 4.352 4.352 4.608 -0.256 RESID 572 (S): C 175.617 175.617 174.051 1.566 RESID 572 (S): CA 60.125 60.125 58.630 1.495 RESID 572 (S): CB 63.063 63.063 63.299 -0.236 RESID 572 (S): H 8.618 8.618 8.169 0.449 RESID 573 (G): N 111.836 111.836 112.075 -0.239 RESID 573 (G): C 173.828 173.828 173.392 0.436 RESID 573 (G): CA 44.855 44.855 45.065 -0.210 RESID 573 (G): H 8.691 8.691 8.713 -0.022 RESID 574 (Y): N 116.297 116.297 120.258 -3.961 RESID 574 (Y): HA 5.761 5.761 4.720 1.041 RESID 574 (Y): C 175.520 175.520 174.293 1.227 RESID 574 (Y): CA 56.519 56.519 56.593 -0.074 RESID 574 (Y): CB 41.917 41.917 40.450 1.467 RESID 574 (Y): H 7.854 7.854 7.563 0.291 RESID 575 (A): N 126.117 126.117 122.403 3.714 RESID 575 (A): HA 5.407 5.407 4.669 0.738 RESID 575 (A): C 176.096 176.096 174.799 1.297 RESID 575 (A): CA 50.372 50.372 51.123 -0.751 RESID 575 (A): CB 24.366 24.366 21.313 3.053 RESID 576 (K): HA 5.710 5.710 5.588 0.122 RESID 576 (K): C 173.794 173.794 174.600 -0.806 RESID 576 (K): CA 55.390 55.390 55.167 0.223 RESID 576 (K): CB 36.941 36.941 36.673 0.268 RESID 577 (I): N 120.000 120.000 115.646 4.354 RESID 577 (I): HA 4.445 4.445 4.629 -0.184 RESID 577 (I): C 171.242 171.242 173.453 -2.211 RESID 577 (I): CA 60.380 60.380 60.502 -0.122 RESID 577 (I): CB 42.316 42.316 42.127 0.189 RESID 577 (I): H 8.041 8.041 8.841 -0.800 RESID 578 (T): N 122.357 122.357 120.326 2.031 RESID 578 (T): HA 5.344 5.344 5.471 -0.127 RESID 578 (T): C 173.601 173.601 173.850 -0.249 RESID 578 (T): CA 61.849 61.849 61.240 0.609 RESID 578 (T): CB 70.593 70.593 70.509 0.084 RESID 578 (T): H 8.043 8.043 8.314 -0.271 RESID 579 (V): N 126.489 126.489 126.248 0.241 RESID 579 (V): HA 4.140 4.140 4.203 -0.063 RESID 579 (V): C 174.015 174.015 174.109 -0.094 RESID 579 (V): CA 60.252 60.252 60.282 -0.030 RESID 579 (V): CB 35.153 35.153 35.655 -0.502 RESID 579 (V): H 9.349 9.349 8.617 0.732 RESID 580 (D): N 126.891 126.891 126.065 0.826 RESID 580 (D): HA 4.867 4.867 4.998 -0.131 RESID 580 (D): C 176.752 176.752 176.284 0.468 RESID 580 (D): CA 53.526 53.526 53.501 0.025 RESID 580 (D): CB 41.816 41.816 42.015 -0.199 RESID 580 (D): H 8.616 8.616 8.440 0.176 RESID 581 (I): N 118.893 118.893 118.675 0.218 RESID 581 (I): HA 4.588 4.588 4.647 -0.059 RESID 581 (I): C 176.717 176.717 176.514 0.203 RESID 581 (I): CA 60.101 60.101 60.120 -0.018 RESID 581 (I): CB 38.055 38.055 38.666 -0.612 RESID 581 (I): H 8.627 8.627 7.874 0.753 RESID 582 (G): N 114.728 114.728 111.005 3.723 RESID 582 (G): C 174.442 174.442 175.200 -0.758 RESID 582 (G): CA 47.605 47.605 47.086 0.519 RESID 582 (G): H 9.075 9.075 8.323 0.752 RESID 583 (S): N 120.404 120.404 114.603 5.801 RESID 583 (S): HA 4.549 4.549 4.666 -0.117 RESID 583 (S): C 175.149 175.149 172.649 2.500 RESID 583 (S): CA 58.133 58.133 57.546 0.587 RESID 583 (S): CB 63.647 63.647 63.557 0.090 RESID 583 (S): H 8.812 8.812 7.941 0.871 RESID 584 (A): N 125.527 125.527 122.004 3.523 RESID 584 (A): HA 4.417 4.417 4.659 -0.242 RESID 584 (A): C 175.867 175.867 175.272 0.595 RESID 584 (A): CA 52.367 52.367 51.920 0.447 RESID 584 (A): CB 20.064 20.064 20.870 -0.806 RESID 584 (A): H 7.820 7.820 8.067 -0.247 RESID 585 (S): N 109.786 109.786 115.112 -5.326 RESID 585 (S): HA 4.564 4.564 4.549 0.015 RESID 585 (S): C 173.978 173.978 173.776 0.202 RESID 585 (S): CA 58.220 58.220 58.350 -0.130 RESID 585 (S): CB 64.962 64.962 63.718 1.244 RESID 585 (S): H 8.785 8.785 8.625 0.160 RESID 586 (Q): N 116.690 116.690 119.607 -2.917 RESID 586 (Q): HA 5.148 5.148 4.883 0.265 RESID 586 (Q): C 172.923 172.923 173.465 -0.542 RESID 586 (Q): CA 53.996 53.996 55.475 -1.479 RESID 586 (Q): CB 34.540 34.540 32.957 1.583 RESID 586 (Q): H 7.144 7.144 7.576 -0.432 RESID 587 (L): N 123.011 123.011 122.780 0.231 RESID 587 (L): HA 4.668 4.668 5.076 -0.408 RESID 587 (L): C 173.426 173.426 174.367 -0.941 RESID 587 (L): CA 53.378 53.378 53.898 -0.520 RESID 587 (L): CB 47.658 47.658 46.335 1.323 RESID 587 (L): H 9.226 9.226 9.299 -0.073 RESID 588 (E): N 129.185 129.185 123.435 5.750 RESID 588 (E): HA 5.309 5.309 5.511 -0.202 RESID 588 (E): C 175.409 175.409 175.211 0.198 RESID 588 (E): CA 54.650 54.650 53.845 0.805 RESID 588 (E): CB 32.048 32.048 32.089 -0.041 RESID 588 (E): H 8.830 8.830 8.879 -0.049 RESID 589 (A): N 126.011 126.011 124.453 1.558 RESID 589 (A): HA 5.903 5.903 5.319 0.584 RESID 589 (A): C 174.861 174.861 175.597 -0.736 RESID 589 (A): CA 51.147 51.147 51.375 -0.228 RESID 589 (A): CB 24.857 24.857 22.889 1.968 RESID 589 (A): H 9.748 9.748 8.979 0.769 RESID 590 (A): N 120.783 120.783 123.467 -2.684 RESID 590 (A): HA 4.817 4.817 5.186 -0.369 RESID 590 (A): C 174.731 174.731 175.244 -0.513 RESID 590 (A): CA 51.128 51.128 50.883 0.245 RESID 590 (A): CB 23.100 23.100 22.532 0.568 RESID 590 (A): H 9.392 9.392 8.843 0.549 RESID 591 (F): N 116.572 116.572 118.619 -2.047 RESID 591 (F): HA 6.007 6.007 4.807 1.200 RESID 591 (F): C 175.059 175.059 174.362 0.697 RESID 591 (F): CA 56.456 56.456 56.059 0.397 RESID 591 (F): CB 43.323 43.323 42.201 1.122 RESID 591 (F): H 8.394 8.394 8.868 -0.474 RESID 592 (N): N 116.166 116.166 119.715 -3.549 RESID 592 (N): HA 5.164 5.164 5.383 -0.219 RESID 592 (N): C 172.073 172.073 175.080 -3.007 RESID 592 (N): CA 53.727 53.727 51.176 2.551 RESID 592 (N): CB 41.232 41.232 40.915 0.317 RESID 592 (N): H 9.117 9.117 8.556 0.561 RESID 593 (D): N 118.039 118.039 118.768 -0.729 RESID 593 (D): HA 4.219 4.219 4.109 0.110 RESID 593 (D): C 177.248 177.248 176.736 0.512 RESID 593 (D): CA 52.251 52.251 55.130 -2.879 RESID 593 (D): CB 40.722 40.722 41.098 -0.376 RESID 593 (D): H 7.558 7.558 7.796 -0.238 RESID 594 (G): N 110.622 110.622 107.432 3.190 RESID 594 (G): C 173.126 173.126 173.028 0.098 RESID 594 (G): CA 45.529 45.529 45.353 0.176 RESID 594 (G): H 8.742 8.742 8.005 0.737 RESID 595 (N): N 120.863 120.863 119.931 0.932 RESID 595 (N): HA 4.757 4.757 4.777 -0.020 RESID 595 (N): C 174.434 174.434 173.741 0.693 RESID 595 (N): CA 52.167 52.167 54.115 -1.948 RESID 595 (N): CB 39.388 39.388 38.830 0.558 RESID 595 (N): H 8.424 8.424 7.883 0.541 RESID 596 (N): N 113.308 113.308 117.004 -3.696 RESID 596 (N): HA 4.230 4.230 4.734 -0.504 RESID 596 (N): C 173.796 173.796 174.431 -0.635 RESID 596 (N): CA 54.425 54.425 54.082 0.343 RESID 596 (N): CB 38.153 38.153 39.320 -1.167 RESID 596 (N): H 8.744 8.744 8.792 -0.048 RESID 597 (N): N 118.418 118.418 121.141 -2.723 RESID 597 (N): HA 5.118 5.118 5.166 -0.048 RESID 597 (N): C 173.474 173.474 173.085 0.389 RESID 597 (N): CA 53.138 53.138 52.848 0.290 RESID 597 (N): CB 38.622 38.622 39.910 -1.288 RESID 597 (N): H 8.032 8.032 8.200 -0.168 RESID 598 (W): N 120.990 120.990 122.529 -1.539 RESID 598 (W): HA 4.856 4.856 5.200 -0.344 RESID 598 (W): C 176.220 176.220 176.443 -0.223 RESID 598 (W): CA 57.233 57.233 56.111 1.122 RESID 598 (W): CB 32.219 32.219 32.196 0.023 RESID 598 (W): H 8.842 8.842 8.773 0.069 RESID 599 (D): N 122.210 122.210 123.699 -1.489 RESID 599 (D): HA 5.247 5.247 5.169 0.078 RESID 599 (D): CA 53.246 53.246 54.140 -0.894 RESID 599 (D): CB 41.898 41.898 40.734 1.164 RESID 599 (D): H 9.831 9.831 8.756 1.075 RESID 600 (S): N 117.252 117.252 117.658 -0.406 RESID 600 (S): HA 5.141 5.141 4.512 0.629 RESID 600 (S): CA 55.907 55.907 60.529 -4.622 RESID 600 (S): H 9.328 9.328 8.499 0.829 RESID 601 (N): N 123.197 123.197 115.128 8.069 RESID 601 (N): HA 4.429 4.429 4.655 -0.226 RESID 601 (N): C 176.895 176.895 174.186 2.709 RESID 601 (N): CA 53.093 53.093 54.395 -1.302 RESID 601 (N): CB 39.150 39.150 38.673 0.477 RESID 601 (N): H 8.715 8.715 8.152 0.563 RESID 602 (N): N 116.099 116.099 115.936 0.163 RESID 602 (N): HA 4.444 4.444 4.746 -0.302 RESID 602 (N): C 176.304 176.304 175.363 0.941 RESID 602 (N): CA 54.465 54.465 54.630 -0.165 RESID 602 (N): CB 37.277 37.277 39.979 -2.702 RESID 602 (N): H 9.184 9.184 8.054 1.130 RESID 603 (T): N 110.445 110.445 113.300 -2.855 RESID 603 (T): HA 3.835 3.835 4.356 -0.521 RESID 603 (T): C 173.186 173.186 172.944 0.242 RESID 603 (T): CA 65.006 65.006 63.432 1.574 RESID 603 (T): CB 69.653 69.653 68.956 0.697 RESID 603 (T): H 7.829 7.829 8.124 -0.295 RESID 604 (K): N 121.909 121.909 119.631 2.278 RESID 604 (K): HA 4.137 4.137 4.374 -0.237 RESID 604 (K): C 177.262 177.262 176.926 0.336 RESID 604 (K): CA 57.767 57.767 56.035 1.732 RESID 604 (K): CB 32.376 32.376 32.001 0.375 RESID 604 (K): H 7.714 7.714 7.975 -0.261 RESID 605 (N): N 108.823 108.823 115.793 -6.970 RESID 605 (N): HA 3.940 3.940 4.208 -0.268 RESID 605 (N): C 171.742 171.742 174.534 -2.792 RESID 605 (N): CA 54.159 54.159 55.319 -1.160 RESID 605 (N): CB 39.027 39.027 38.252 0.775 RESID 605 (N): H 8.274 8.274 7.662 0.612 RESID 606 (Y): N 117.628 117.628 117.937 -0.309 RESID 606 (Y): HA 4.827 4.827 4.566 0.261 RESID 606 (Y): C 174.468 174.468 174.789 -0.321 RESID 606 (Y): CA 57.569 57.569 57.165 0.404 RESID 606 (Y): CB 41.555 41.555 40.487 1.068 RESID 606 (Y): H 9.055 9.055 8.647 0.408 RESID 607 (L): N 121.811 121.811 120.644 1.167 RESID 607 (L): HA 5.303 5.303 4.256 1.047 RESID 607 (L): C 175.673 175.673 175.180 0.493 RESID 607 (L): CA 53.244 53.244 54.227 -0.983 RESID 607 (L): CB 43.971 43.971 42.737 1.234 RESID 607 (L): H 7.983 7.983 8.252 -0.269 RESID 608 (F): N 121.390 121.390 123.887 -2.497 RESID 608 (F): HA 4.827 4.827 4.860 -0.033 RESID 608 (F): C 175.786 175.786 174.756 1.030 RESID 608 (F): CA 56.851 56.851 56.598 0.253 RESID 608 (F): CB 42.563 42.563 42.618 -0.056 RESID 608 (F): H 9.240 9.240 8.867 0.373 RESID 609 (S): N 117.589 117.589 116.479 1.110 RESID 609 (S): HA 4.979 4.979 4.764 0.215 RESID 609 (S): C 173.269 173.269 174.230 -0.961 RESID 609 (S): CA 57.811 57.811 56.128 1.683 RESID 609 (S): CB 64.856 64.856 64.899 -0.043 RESID 609 (S): H 8.948 8.948 8.745 0.203 RESID 610 (T): N 112.845 112.845 113.336 -0.491 RESID 610 (T): HA 3.871 3.871 4.217 -0.346 RESID 610 (T): C 174.439 174.439 175.456 -1.017 RESID 610 (T): CA 64.353 64.353 63.463 0.890 RESID 610 (T): CB 69.421 69.421 69.208 0.213 RESID 611 (G): N 112.157 112.157 110.907 1.250 RESID 611 (G): C 174.430 174.430 172.563 1.867 RESID 611 (G): CA 43.866 43.866 44.706 -0.840 RESID 611 (G): H 8.468 8.468 8.011 0.457 RESID 612 (T): N 120.992 120.992 118.902 2.090 RESID 612 (T): HA 5.483 5.483 4.994 0.489 RESID 612 (T): C 174.819 174.819 173.643 1.176 RESID 612 (T): CA 62.563 62.563 61.977 0.585 RESID 612 (T): CB 70.093 70.093 70.885 -0.791 RESID 612 (T): H 8.736 8.736 8.225 0.511 RESID 613 (S): N 122.602 122.602 119.896 2.706 RESID 613 (S): HA 5.489 5.489 4.946 0.543 RESID 613 (S): C 172.064 172.064 172.697 -0.633 RESID 613 (S): CA 58.813 58.813 57.070 1.743 RESID 613 (S): CB 67.694 67.694 65.261 2.433 RESID 613 (S): H 9.051 9.051 9.070 -0.019 RESID 614 (T): N 117.759 117.759 120.381 -2.622 RESID 614 (T): HA 5.256 5.256 5.043 0.213 RESID 614 (T): C 173.632 173.632 172.681 0.951 RESID 614 (T): CA 62.724 62.724 61.924 0.800 RESID 614 (T): CB 70.908 70.908 70.137 0.771 RESID 614 (T): H 9.523 9.523 8.663 0.860 RESID 615 (Y): N 131.519 131.519 129.653 1.866 RESID 615 (Y): HA 5.213 5.213 4.781 0.432 RESID 615 (Y): C 172.999 172.999 174.149 -1.150 RESID 615 (Y): CA 57.163 57.163 56.527 0.636 RESID 615 (Y): CB 41.569 41.569 40.437 1.132 RESID 615 (Y): H 10.029 10.029 9.699 0.330 RESID 616 (T): N 124.674 124.674 124.734 -0.060 RESID 616 (T): HA 4.370 4.370 4.884 -0.514 RESID 616 (T): CA 58.725 58.725 59.971 -1.246 RESID 616 (T): CB 70.070 70.070 68.925 1.145 RESID 616 (T): H 8.027 8.027 8.748 -0.721 RESID 617 (P): HA 4.092 4.092 4.607 -0.515 RESID 617 (P): C 177.011 177.011 177.061 -0.050 RESID 617 (P): CA 62.887 62.887 62.176 0.711 RESID 617 (P): CB 32.324 32.324 32.657 -0.334 RESID 618 (G): N 108.881 108.881 108.505 0.376 RESID 618 (G): C 173.673 173.673 174.462 -0.789 RESID 618 (G): CA 43.996 43.996 44.212 -0.216 RESID 618 (G): H 8.261 8.261 8.282 -0.021 RESID 619 (S): N 114.743 114.743 114.542 0.201 RESID 619 (S): HA 4.537 4.537 4.559 -0.022 RESID 619 (S): C 175.706 175.706 175.088 0.618 RESID 619 (S): CA 57.617 57.617 58.557 -0.940 RESID 619 (S): CB 64.294 64.294 64.081 0.213 RESID 619 (S): H 8.380 8.380 8.407 -0.027 RESID 620 (N): N 121.360 121.360 122.661 -1.301 RESID 620 (N): HA 4.412 4.412 4.853 -0.441 RESID 620 (N): C 175.289 175.289 174.845 0.444 RESID 620 (N): CA 54.353 54.353 52.574 1.779 RESID 620 (N): CB 37.733 37.733 37.094 0.639 RESID 620 (N): H 9.296 9.296 8.200 1.096 RESID 621 (G): N 105.883 105.883 107.933 -2.050 RESID 621 (G): C 174.510 174.510 173.581 0.929 RESID 621 (G): CA 45.229 45.229 46.197 -0.968 RESID 621 (G): H 8.528 8.528 7.927 0.601 RESID 622 (A): N 123.803 123.803 121.669 2.134 RESID 622 (A): HA 4.416 4.416 4.553 -0.137 RESID 622 (A): C 176.820 176.820 176.441 0.379 RESID 622 (A): CA 51.851 51.851 50.801 1.050 RESID 622 (A): CB 19.804 19.804 20.224 -0.420 RESID 622 (A): H 7.486 7.486 7.908 -0.422 RESID 623 (A): N 123.284 123.284 127.316 -4.032 RESID 623 (A): HA 4.590 4.590 4.237 0.353 RESID 623 (A): C 178.770 178.770 177.673 1.097 RESID 623 (A): CA 52.627 52.627 53.201 -0.574 RESID 623 (A): CB 20.087 20.087 19.518 0.569 RESID 623 (A): H 8.397 8.397 8.598 -0.201 RESID 624 (G): N 108.970 108.970 108.759 0.211 RESID 624 (G): C 173.156 173.156 173.287 -0.131 RESID 624 (G): CA 44.857 44.857 44.706 0.151 RESID 624 (G): H 8.438 8.438 8.495 -0.057 RESID 625 (T): N 108.929 108.929 111.129 -2.200 RESID 625 (T): HA 4.603 4.603 4.389 0.214 RESID 625 (T): C 172.765 172.765 172.456 0.309 RESID 625 (T): CA 60.350 60.350 60.829 -0.479 RESID 625 (T): CB 72.295 72.295 71.598 0.697 RESID 625 (T): H 7.833 7.833 7.582 0.251 RESID 626 (I): N 123.623 123.623 119.386 4.237 RESID 626 (I): HA 4.817 4.817 5.013 -0.196 RESID 626 (I): C 175.596 175.596 175.303 0.293 RESID 626 (I): CA 61.049 61.049 59.810 1.239 RESID 626 (I): CB 41.178 41.178 39.503 1.675 RESID 626 (I): H 8.594 8.594 8.075 0.519 RESID 627 (R): N 127.431 127.431 128.528 -1.097 RESID 627 (R): HA 4.935 4.935 4.699 0.236 RESID 627 (R): C 175.183 175.183 175.400 -0.217 RESID 627 (R): CA 53.768 53.768 54.513 -0.745 RESID 627 (R): CB 33.776 33.776 32.402 1.374 RESID 627 (R): H 8.979 8.979 9.044 -0.065 RESID 628 (T): N 118.452 118.452 120.235 -1.783 RESID 628 (T): HA 4.410 4.410 4.519 -0.109 RESID 628 (T): C 174.845 174.845 175.089 -0.244 RESID 628 (T): CA 63.962 63.962 62.385 1.577 RESID 628 (T): CB 69.488 69.488 69.275 0.213 RESID 628 (T): H 8.697 8.697 8.457 0.240 RESID 629 (G): N 114.137 114.137 109.502 4.635 RESID 629 (G): C 171.903 171.903 172.690 -0.787 RESID 629 (G): CA 43.747 43.747 44.418 -0.671 RESID 629 (G): H 8.626 8.626 8.484 0.142 RESID 630 (A): N 120.627 120.627 124.566 -3.939 RESID 630 (A): HA 3.692 3.692 4.181 -0.489 RESID 630 (A): CA 49.428 49.428 50.746 -1.318 RESID 630 (A): CB 18.071 18.071 18.305 -0.234 RESID 630 (A): H 7.980 7.980 8.187 -0.207 RESID 631 (P): HA 4.125 4.125 4.510 -0.385 RESID 631 (P): C 175.721 175.721 175.979 -0.258 RESID 631 (P): CA 62.940 62.940 62.431 0.509 RESID 631 (P): CB 31.745 31.745 33.016 -1.271 RESID 632 (S): N 113.689 113.689 115.604 -1.915 RESID 632 (S): HA 4.295 4.295 4.475 -0.180 RESID 632 (S): C 173.816 173.816 174.203 -0.387 RESID 632 (S): CA 57.689 57.689 57.616 0.073 RESID 632 (S): CB 64.133 64.133 63.130 1.003 RESID 632 (S): H 7.969 7.969 8.362 -0.393 N HA C CA CB H RESID 532 (T): -2.200 0.017 0.016 -2.339 1.382 -0.275 RESID 533 (T): -3.671 -0.011 0.039 -2.610 -0.777 -1.505 RESID 534 (N): 1.150 -0.237 0.359 0.313 -1.313 0.326 RESID 535 (K): 1.667 0.071 0.950 -0.560 -0.755 0.180 RESID 536 (V): 2.807 0.162 -0.333 -0.309 0.201 -0.118 RESID 537 (T): 1.046 0.035 -0.705 -0.228 0.236 -0.118 RESID 538 (V): -0.312 -0.050 0.920 -0.115 1.697 -0.278 RESID 539 (Y): -3.620 0.028 -0.240 0.671 -1.041 -0.072 RESID 540 (Y): 1.176 -0.612 -0.247 1.850 0.255 0.620 RESID 541 (K): 3.604 -0.445 -1.885 0.785 -0.025 -0.215 RESID 542 (K): -1.880 0.184 3.936 -3.850 -1.117 -0.091 RESID 543 (G): -0.204 ----- 1.243 1.713 ----- -0.468 RESID 544 (F): 1.538 -0.151 -0.178 -0.224 -1.542 -0.264 RESID 545 (N): 0.311 -0.417 1.045 2.650 -1.652 -0.224 RESID 546 (S): -2.805 0.057 ----- -1.695 0.084 ----- RESID 547 (P): ----- 0.245 0.497 0.236 0.276 ----- RESID 548 (Y): 2.427 0.394 0.763 -0.674 -2.910 1.006 RESID 549 (I): -0.746 0.502 -1.621 -0.313 0.197 ----- RESID 550 (H): 6.564 0.670 1.680 -0.231 2.088 0.670 RESID 551 (Y): -0.812 0.650 0.473 1.717 1.355 0.047 RESID 552 (R): -2.931 -0.029 ----- -0.163 -1.360 -0.374 RESID 553 (P): ----- 0.034 -0.158 -0.017 -0.909 ----- RESID 554 (A): 0.537 0.035 1.672 -0.726 -0.794 0.148 RESID 555 (G): 7.040 ----- 1.162 1.064 ----- 0.579 RESID 556 (G): -1.790 ----- 0.177 -1.300 ----- 0.600 RESID 557 (S): 3.219 0.098 1.203 0.450 0.459 0.971 RESID 558 (W): 2.289 -0.316 2.160 1.489 0.255 -0.248 RESID 559 (T): -8.783 -0.216 0.189 -2.507 0.851 -0.474 RESID 560 (A): -1.642 0.255 1.819 -0.369 -0.711 0.058 RESID 561 (A): 1.835 -0.005 ----- 1.824 -2.326 0.581 RESID 562 (P): ----- -0.376 -3.341 1.456 0.107 ----- RESID 563 (G): 2.710 ----- -0.346 -1.833 ----- 0.971 RESID 564 (V): 5.297 -0.060 -0.055 0.940 -0.497 ----- RESID 565 (K): 4.852 -0.593 0.270 2.010 0.473 0.129 RESID 566 (M): 1.261 0.128 -0.293 -0.256 2.022 -0.294 RESID 567 (Q): -4.040 0.024 0.304 -0.007 0.603 -0.031 RESID 568 (D): -3.477 0.459 1.602 0.749 -0.830 0.270 RESID 569 (A): -3.910 0.169 -1.913 -1.682 1.429 0.206 RESID 570 (E): 3.092 -0.096 -2.346 1.226 -2.945 1.741 RESID 571 (I): -0.534 0.063 -0.874 -2.789 1.089 -1.445 RESID 572 (S): 6.564 -0.256 1.566 1.495 -0.236 0.449 RESID 573 (G): -0.239 ----- 0.436 -0.210 ----- -0.022 RESID 574 (Y): -3.961 1.041 1.227 -0.074 1.467 0.291 RESID 575 (A): 3.714 0.738 1.297 -0.751 3.053 ----- RESID 576 (K): ----- 0.122 -0.806 0.223 0.268 ----- RESID 577 (I): 4.354 -0.184 -2.211 -0.122 0.189 -0.800 RESID 578 (T): 2.031 -0.127 -0.249 0.609 0.084 -0.271 RESID 579 (V): 0.241 -0.063 -0.094 -0.030 -0.502 0.732 RESID 580 (D): 0.826 -0.131 0.468 0.025 -0.199 0.176 RESID 581 (I): 0.218 -0.059 0.203 -0.018 -0.612 0.753 RESID 582 (G): 3.723 ----- -0.758 0.519 ----- 0.752 RESID 583 (S): 5.801 -0.117 2.500 0.587 0.090 0.871 RESID 584 (A): 3.523 -0.242 0.595 0.447 -0.806 -0.247 RESID 585 (S): -5.326 0.015 0.202 -0.130 1.244 0.160 RESID 586 (Q): -2.917 0.265 -0.542 -1.479 1.583 -0.432 RESID 587 (L): 0.231 -0.408 -0.941 -0.520 1.323 -0.073 RESID 588 (E): 5.750 -0.202 0.198 0.805 -0.041 -0.049 RESID 589 (A): 1.558 0.584 -0.736 -0.228 1.968 0.769 RESID 590 (A): -2.684 -0.369 -0.513 0.245 0.568 0.549 RESID 591 (F): -2.047 1.200 0.697 0.397 1.122 -0.474 RESID 592 (N): -3.549 -0.219 -3.007 2.551 0.317 0.561 RESID 593 (D): -0.729 0.110 0.512 -2.879 -0.376 -0.238 RESID 594 (G): 3.190 ----- 0.098 0.176 ----- 0.737 RESID 595 (N): 0.932 -0.020 0.693 -1.948 0.558 0.541 RESID 596 (N): -3.696 -0.504 -0.635 0.343 -1.167 -0.048 RESID 597 (N): -2.723 -0.048 0.389 0.290 -1.288 -0.168 RESID 598 (W): -1.539 -0.344 -0.223 1.122 0.023 0.069 RESID 599 (D): -1.489 0.078 ----- -0.894 1.164 1.075 RESID 600 (S): -0.406 0.629 ----- -4.622 ----- 0.829 RESID 601 (N): 8.069 -0.226 2.709 -1.302 0.477 0.563 RESID 602 (N): 0.163 -0.302 0.941 -0.165 -2.702 1.130 RESID 603 (T): -2.855 -0.521 0.242 1.574 0.697 -0.295 RESID 604 (K): 2.278 -0.237 0.336 1.732 0.375 -0.261 RESID 605 (N): -6.970 -0.268 -2.792 -1.160 0.775 0.612 RESID 606 (Y): -0.309 0.261 -0.321 0.404 1.068 0.408 RESID 607 (L): 1.167 1.047 0.493 -0.983 1.234 -0.269 RESID 608 (F): -2.497 -0.033 1.030 0.253 -0.056 0.373 RESID 609 (S): 1.110 0.215 -0.961 1.683 -0.043 0.203 RESID 610 (T): -0.491 -0.346 -1.017 0.890 0.213 ----- RESID 611 (G): 1.250 ----- 1.867 -0.840 ----- 0.457 RESID 612 (T): 2.090 0.489 1.176 0.585 -0.791 0.511 RESID 613 (S): 2.706 0.543 -0.633 1.743 2.433 -0.019 RESID 614 (T): -2.622 0.213 0.951 0.800 0.771 0.860 RESID 615 (Y): 1.866 0.432 -1.150 0.636 1.132 0.330 RESID 616 (T): -0.060 -0.514 ----- -1.246 1.145 -0.721 RESID 617 (P): ----- -0.515 -0.050 0.711 -0.334 ----- RESID 618 (G): 0.376 ----- -0.789 -0.216 ----- -0.021 RESID 619 (S): 0.201 -0.022 0.618 -0.940 0.213 -0.027 RESID 620 (N): -1.301 -0.441 0.444 1.779 0.639 1.096 RESID 621 (G): -2.050 ----- 0.929 -0.968 ----- 0.601 RESID 622 (A): 2.134 -0.137 0.379 1.050 -0.420 -0.422 RESID 623 (A): -4.032 0.353 1.097 -0.574 0.569 -0.201 RESID 624 (G): 0.211 ----- -0.131 0.151 ----- -0.057 RESID 625 (T): -2.200 0.214 0.309 -0.479 0.697 0.251 RESID 626 (I): 4.237 -0.196 0.293 1.239 1.675 0.519 RESID 627 (R): -1.097 0.236 -0.217 -0.745 1.374 -0.065 RESID 628 (T): -1.783 -0.109 -0.244 1.577 0.213 0.240 RESID 629 (G): 4.635 ----- -0.787 -0.671 ----- 0.142 RESID 630 (A): -3.939 -0.489 ----- -1.318 -0.234 -0.207 RESID 631 (P): ----- -0.385 -0.258 0.509 -1.271 ----- RESID 632 (S): -1.915 -0.180 -0.387 0.073 1.003 -0.393 DATA CS_STAT_INFO N RMS: 3.150 ppm Count: 95 Average Difference: -0.219 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 113 Average Difference: -0.013 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 95 Average Difference: -0.132 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 102 Average Difference: 0.013 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 88 Average Difference: -0.161 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 90 Average Difference: -0.160 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 172.466 1.843 RESID 531 (G): CA 45.176 45.176 45.663 -0.487 RESID 532 (T): N 113.802 113.802 112.498 1.304 RESID 532 (T): HA 4.429 4.429 5.060 -0.631 RESID 532 (T): C 174.430 174.430 173.374 1.056 RESID 532 (T): CA 61.577 61.577 60.550 1.027 RESID 532 (T): CB 69.849 69.849 71.491 -1.642 RESID 532 (T): H 8.140 8.140 7.684 0.456 RESID 533 (T): N 115.407 115.407 117.155 -1.748 RESID 533 (T): HA 4.350 4.350 4.247 0.103 RESID 533 (T): C 173.831 173.831 172.745 1.086 RESID 533 (T): CA 60.266 60.266 63.557 -3.291 RESID 533 (T): CB 69.788 69.788 69.585 0.203 RESID 533 (T): H 8.019 8.019 9.643 -1.624 RESID 534 (N): N 121.822 121.822 118.906 2.916 RESID 534 (N): HA 4.836 4.836 4.966 -0.130 RESID 534 (N): C 174.057 174.057 173.697 0.360 RESID 534 (N): CA 52.686 52.686 52.259 0.427 RESID 534 (N): CB 39.156 39.156 40.705 -1.549 RESID 534 (N): H 8.863 8.863 8.171 0.692 RESID 535 (K): N 119.369 119.369 117.215 2.154 RESID 535 (K): HA 5.185 5.185 4.935 0.250 RESID 535 (K): C 175.924 175.924 175.205 0.719 RESID 535 (K): CA 54.531 54.531 54.975 -0.444 RESID 535 (K): CB 36.016 36.016 36.370 -0.354 RESID 535 (K): H 8.347 8.347 8.272 0.075 RESID 536 (V): N 123.112 123.112 117.920 5.192 RESID 536 (V): HA 4.573 4.573 4.583 -0.010 RESID 536 (V): C 174.602 174.602 174.562 0.040 RESID 536 (V): CA 61.145 61.145 60.375 0.770 RESID 536 (V): CB 34.773 34.773 32.919 1.854 RESID 536 (V): H 8.828 8.828 9.074 -0.246 RESID 537 (T): N 125.255 125.255 124.182 1.073 RESID 537 (T): HA 5.396 5.396 5.343 0.053 RESID 537 (T): C 173.129 173.129 173.824 -0.695 RESID 537 (T): CA 61.611 61.611 61.466 0.145 RESID 537 (T): CB 70.113 70.113 69.624 0.489 RESID 537 (T): H 8.914 8.914 8.362 0.552 RESID 538 (V): N 126.696 126.696 126.800 -0.104 RESID 538 (V): HA 4.534 4.534 4.752 -0.218 RESID 538 (V): C 175.565 175.565 174.386 1.179 RESID 538 (V): CA 60.879 60.879 60.903 -0.024 RESID 538 (V): CB 35.179 35.179 33.649 1.530 RESID 538 (V): H 8.585 8.585 8.839 -0.254 RESID 539 (Y): N 124.488 124.488 127.959 -3.471 RESID 539 (Y): HA 5.258 5.258 5.253 0.005 RESID 539 (Y): C 174.309 174.309 174.721 -0.412 RESID 539 (Y): CA 57.266 57.266 56.917 0.349 RESID 539 (Y): CB 40.410 40.410 41.133 -0.723 RESID 539 (Y): H 9.111 9.111 9.131 -0.020 RESID 540 (Y): N 125.848 125.848 125.386 0.462 RESID 540 (Y): HA 5.026 5.026 5.666 -0.640 RESID 540 (Y): C 173.346 173.346 173.743 -0.397 RESID 540 (Y): CA 56.602 56.602 54.596 2.006 RESID 540 (Y): CB 42.958 42.958 42.939 0.019 RESID 540 (Y): H 9.580 9.580 9.152 0.428 RESID 541 (K): N 131.489 131.489 127.522 3.967 RESID 541 (K): HA 3.452 3.452 3.787 -0.335 RESID 541 (K): C 172.904 172.904 174.813 -1.909 RESID 541 (K): CA 55.715 55.715 54.803 0.912 RESID 541 (K): CB 33.097 33.097 32.919 0.178 RESID 541 (K): H 8.406 8.406 8.604 -0.198 RESID 542 (K): N 125.132 125.132 124.426 0.706 RESID 542 (K): HA 3.938 3.938 4.031 -0.093 RESID 542 (K): C 180.078 180.078 176.348 3.730 RESID 542 (K): CA 52.436 52.436 55.618 -3.183 RESID 542 (K): CB 31.605 31.605 33.284 -1.679 RESID 542 (K): H 7.515 7.515 7.765 -0.250 RESID 543 (G): N 112.724 112.724 112.144 0.580 RESID 543 (G): C 174.151 174.151 173.514 0.637 RESID 543 (G): CA 46.290 46.290 44.863 1.427 RESID 543 (G): H 7.629 7.629 8.230 -0.601 RESID 544 (F): N 121.583 121.583 122.122 -0.539 RESID 544 (F): HA 4.722 4.722 4.793 -0.071 RESID 544 (F): C 175.876 175.876 176.454 -0.578 RESID 544 (F): CA 57.110 57.110 58.550 -1.440 RESID 544 (F): CB 38.391 38.391 40.367 -1.976 RESID 544 (F): H 8.557 8.557 9.003 -0.446 RESID 545 (N): N 117.559 117.559 115.747 1.812 RESID 545 (N): HA 4.464 4.464 4.840 -0.376 RESID 545 (N): C 176.289 176.289 174.203 2.086 RESID 545 (N): CA 56.420 56.420 53.261 3.159 RESID 545 (N): CB 39.263 39.263 40.550 -1.287 RESID 545 (N): H 8.561 8.561 8.840 -0.279 RESID 546 (S): N 112.901 112.901 113.278 -0.377 RESID 546 (S): HA 4.862 4.862 4.777 0.085 RESID 546 (S): CA 53.586 53.586 57.009 -3.423 RESID 546 (S): CB 63.708 63.708 63.849 -0.141 RESID 547 (P): HA 4.593 4.593 4.421 0.172 RESID 547 (P): C 175.806 175.806 175.603 0.203 RESID 547 (P): CA 62.521 62.521 62.424 0.097 RESID 547 (P): CB 32.663 32.663 32.529 0.134 RESID 548 (Y): N 122.230 122.230 120.558 1.672 RESID 548 (Y): HA 4.877 4.877 4.438 0.439 RESID 548 (Y): C 174.660 174.660 175.099 -0.439 RESID 548 (Y): CA 56.660 56.660 58.009 -1.349 RESID 548 (Y): CB 40.462 40.462 41.819 -1.357 RESID 548 (Y): H 9.141 9.141 8.463 0.678 RESID 549 (I): N 118.425 118.425 115.100 3.325 RESID 549 (I): HA 5.072 5.072 4.730 0.342 RESID 549 (I): C 171.422 171.422 173.554 -2.132 RESID 549 (I): CA 58.429 58.429 58.759 -0.330 RESID 549 (I): CB 41.756 41.756 40.271 1.485 RESID 550 (H): N 133.248 133.248 125.820 7.428 RESID 550 (H): HA 5.363 5.363 4.606 0.757 RESID 550 (H): C 174.988 174.988 173.455 1.533 RESID 550 (H): CA 53.915 53.915 53.953 -0.038 RESID 550 (H): CB 34.774 34.774 32.142 2.632 RESID 550 (H): H 8.956 8.956 8.088 0.868 RESID 551 (Y): N 121.831 121.831 122.919 -1.088 RESID 551 (Y): HA 6.183 6.183 5.337 0.846 RESID 551 (Y): C 173.934 173.934 173.375 0.559 RESID 551 (Y): CA 56.668 56.668 54.745 1.923 RESID 551 (Y): CB 42.718 42.718 41.285 1.433 RESID 551 (Y): H 8.204 8.204 8.176 0.028 RESID 552 (R): N 115.619 115.619 119.244 -3.625 RESID 552 (R): HA 4.762 4.762 4.769 -0.007 RESID 552 (R): CA 52.480 52.480 52.619 -0.139 RESID 552 (R): CB 32.038 32.038 33.645 -1.607 RESID 552 (R): H 8.674 8.674 8.952 -0.278 RESID 553 (P): HA 4.556 4.556 4.441 0.115 RESID 553 (P): C 176.736 176.736 176.581 0.155 RESID 553 (P): CA 62.352 62.352 62.232 0.120 RESID 553 (P): CB 31.880 31.880 32.322 -0.442 RESID 554 (A): N 125.908 125.908 125.282 0.626 RESID 554 (A): HA 4.022 4.022 4.051 -0.029 RESID 554 (A): C 179.217 179.217 176.801 2.416 RESID 554 (A): CA 54.085 54.085 52.043 2.042 RESID 554 (A): CB 18.232 18.232 17.141 1.091 RESID 554 (A): H 8.293 8.293 8.392 -0.099 RESID 555 (G): N 111.766 111.766 107.489 4.277 RESID 555 (G): C 174.796 174.796 173.487 1.309 RESID 555 (G): CA 45.641 45.641 45.004 0.637 RESID 555 (G): H 8.602 8.602 8.432 0.170 RESID 556 (G): N 109.512 109.512 107.487 2.025 RESID 556 (G): C 173.368 173.368 172.576 0.792 RESID 556 (G): CA 44.206 44.206 44.930 -0.724 RESID 556 (G): H 8.494 8.494 7.740 0.754 RESID 557 (S): N 117.962 117.962 114.421 3.541 RESID 557 (S): HA 4.690 4.690 4.508 0.182 RESID 557 (S): C 173.656 173.656 172.373 1.283 RESID 557 (S): CA 57.492 57.492 57.100 0.392 RESID 557 (S): CB 64.803 64.803 64.209 0.594 RESID 557 (S): H 8.681 8.681 7.731 0.950 RESID 558 (W): N 123.928 123.928 122.307 1.621 RESID 558 (W): HA 4.452 4.452 4.757 -0.305 RESID 558 (W): C 178.891 178.891 177.139 1.752 RESID 558 (W): CA 58.074 58.074 56.731 1.343 RESID 558 (W): CB 30.706 30.706 30.125 0.581 RESID 558 (W): H 8.392 8.392 8.609 -0.217 RESID 559 (T): N 111.067 111.067 119.987 -8.920 RESID 559 (T): HA 4.037 4.037 4.275 -0.238 RESID 559 (T): C 174.782 174.782 174.510 0.272 RESID 559 (T): CA 61.321 61.321 64.118 -2.797 RESID 559 (T): CB 70.561 70.561 69.905 0.656 RESID 559 (T): H 7.953 7.953 8.247 -0.294 RESID 560 (A): N 123.046 123.046 123.963 -0.917 RESID 560 (A): HA 4.451 4.451 4.236 0.215 RESID 560 (A): C 178.493 178.493 176.591 1.902 RESID 560 (A): CA 51.914 51.914 52.064 -0.150 RESID 560 (A): CB 17.999 17.999 18.715 -0.716 RESID 560 (A): H 8.437 8.437 8.412 0.025 RESID 561 (A): N 129.644 129.644 127.867 1.777 RESID 561 (A): HA 3.941 3.941 3.941 -0.000 RESID 561 (A): CA 51.756 51.756 49.996 1.760 RESID 561 (A): CB 16.150 16.150 18.379 -2.229 RESID 561 (A): H 8.828 8.828 8.235 0.593 RESID 562 (P): HA 3.898 3.898 4.251 -0.353 RESID 562 (P): C 173.280 173.280 176.596 -3.316 RESID 562 (P): CA 63.439 63.439 61.979 1.460 RESID 562 (P): CB 33.511 33.511 33.433 0.078 RESID 563 (G): N 112.224 112.224 108.889 3.335 RESID 563 (G): C 173.977 173.977 173.987 -0.010 RESID 563 (G): CA 43.949 43.949 45.811 -1.862 RESID 563 (G): H 8.763 8.763 7.990 0.773 RESID 564 (V): N 123.427 123.427 117.795 5.632 RESID 564 (V): HA 4.401 4.401 4.526 -0.125 RESID 564 (V): C 174.734 174.734 174.856 -0.122 RESID 564 (V): CA 60.888 60.888 60.404 0.485 RESID 564 (V): CB 34.901 34.901 35.701 -0.800 RESID 565 (K): N 128.212 128.212 123.512 4.700 RESID 565 (K): HA 3.109 3.109 3.693 -0.584 RESID 565 (K): C 176.437 176.437 176.478 -0.041 RESID 565 (K): CA 57.187 57.187 55.568 1.619 RESID 565 (K): CB 32.414 32.414 31.978 0.436 RESID 565 (K): H 8.486 8.486 8.310 0.176 RESID 566 (M): N 124.964 124.964 123.983 0.981 RESID 566 (M): HA 4.228 4.228 4.158 0.070 RESID 566 (M): C 175.652 175.652 176.026 -0.374 RESID 566 (M): CA 56.485 56.485 57.426 -0.941 RESID 566 (M): CB 35.011 35.011 32.694 2.317 RESID 566 (M): H 8.202 8.202 8.391 -0.189 RESID 567 (Q): N 121.561 121.561 122.888 -1.327 RESID 567 (Q): HA 4.437 4.437 4.457 -0.020 RESID 567 (Q): C 175.809 175.809 175.132 0.677 RESID 567 (Q): CA 54.822 54.822 54.740 0.082 RESID 567 (Q): CB 30.182 30.182 31.072 -0.890 RESID 567 (Q): H 8.489 8.489 8.461 0.028 RESID 568 (D): N 121.881 121.881 124.964 -3.083 RESID 568 (D): HA 4.783 4.783 4.407 0.376 RESID 568 (D): C 176.715 176.715 175.766 0.949 RESID 568 (D): CA 56.167 56.167 56.419 -0.252 RESID 568 (D): CB 40.239 40.239 41.521 -1.282 RESID 568 (D): H 8.780 8.780 8.758 0.022 RESID 569 (A): N 122.696 122.696 126.367 -3.671 RESID 569 (A): HA 4.352 4.352 4.256 0.096 RESID 569 (A): C 175.165 175.165 177.379 -2.214 RESID 569 (A): CA 50.493 50.493 51.708 -1.215 RESID 569 (A): CB 21.735 21.735 20.555 1.180 RESID 569 (A): H 8.463 8.463 8.074 0.389 RESID 570 (E): N 120.083 120.083 117.807 2.276 RESID 570 (E): HA 4.351 4.351 4.485 -0.134 RESID 570 (E): C 174.683 174.683 177.280 -2.597 RESID 570 (E): CA 57.525 57.525 56.484 1.041 RESID 570 (E): CB 27.231 27.231 30.422 -3.191 RESID 570 (E): H 10.398 10.398 8.569 1.829 RESID 571 (I): N 119.363 119.363 120.811 -1.448 RESID 571 (I): HA 4.379 4.379 4.075 0.304 RESID 571 (I): C 174.913 174.913 176.498 -1.585 RESID 571 (I): CA 58.820 58.820 62.890 -4.070 RESID 571 (I): CB 39.586 39.586 38.503 1.083 RESID 571 (I): H 6.526 6.526 7.845 -1.319 RESID 572 (S): N 121.258 121.258 116.143 5.115 RESID 572 (S): HA 4.352 4.352 4.487 -0.135 RESID 572 (S): C 175.617 175.617 174.236 1.381 RESID 572 (S): CA 60.125 60.125 58.558 1.567 RESID 572 (S): CB 63.063 63.063 63.404 -0.341 RESID 572 (S): H 8.618 8.618 8.092 0.526 RESID 573 (G): N 111.836 111.836 112.728 -0.892 RESID 573 (G): C 173.828 173.828 173.256 0.572 RESID 573 (G): CA 44.855 44.855 45.064 -0.209 RESID 573 (G): H 8.691 8.691 8.852 -0.161 RESID 574 (Y): N 116.297 116.297 120.478 -4.181 RESID 574 (Y): HA 5.761 5.761 4.615 1.146 RESID 574 (Y): C 175.520 175.520 174.115 1.405 RESID 574 (Y): CA 56.519 56.519 57.514 -0.994 RESID 574 (Y): CB 41.917 41.917 40.888 1.029 RESID 574 (Y): H 7.854 7.854 7.537 0.317 RESID 575 (A): N 126.117 126.117 122.541 3.576 RESID 575 (A): HA 5.407 5.407 4.641 0.766 RESID 575 (A): C 176.096 176.096 174.983 1.113 RESID 575 (A): CA 50.372 50.372 50.627 -0.255 RESID 575 (A): CB 24.366 24.366 21.791 2.575 RESID 576 (K): HA 5.710 5.710 5.460 0.250 RESID 576 (K): C 173.794 173.794 174.541 -0.747 RESID 576 (K): CA 55.390 55.390 54.837 0.552 RESID 576 (K): CB 36.941 36.941 36.333 0.608 RESID 577 (I): N 120.000 120.000 116.575 3.425 RESID 577 (I): HA 4.445 4.445 4.626 -0.181 RESID 577 (I): C 171.242 171.242 173.234 -1.992 RESID 577 (I): CA 60.380 60.380 60.710 -0.330 RESID 577 (I): CB 42.316 42.316 42.212 0.104 RESID 577 (I): H 8.041 8.041 8.720 -0.679 RESID 578 (T): N 122.357 122.357 119.788 2.569 RESID 578 (T): HA 5.344 5.344 5.413 -0.069 RESID 578 (T): C 173.601 173.601 174.041 -0.440 RESID 578 (T): CA 61.849 61.849 61.127 0.722 RESID 578 (T): CB 70.593 70.593 70.495 0.098 RESID 578 (T): H 8.043 8.043 8.187 -0.144 RESID 579 (V): N 126.489 126.489 125.704 0.785 RESID 579 (V): HA 4.140 4.140 4.157 -0.017 RESID 579 (V): C 174.015 174.015 174.304 -0.289 RESID 579 (V): CA 60.252 60.252 60.348 -0.096 RESID 579 (V): CB 35.153 35.153 35.266 -0.113 RESID 579 (V): H 9.349 9.349 8.507 0.842 RESID 580 (D): N 126.891 126.891 126.195 0.696 RESID 580 (D): HA 4.867 4.867 4.919 -0.052 RESID 580 (D): C 176.752 176.752 176.122 0.630 RESID 580 (D): CA 53.526 53.526 54.050 -0.524 RESID 580 (D): CB 41.816 41.816 41.772 0.044 RESID 580 (D): H 8.616 8.616 8.503 0.113 RESID 581 (I): N 118.893 118.893 118.332 0.561 RESID 581 (I): HA 4.588 4.588 4.669 -0.081 RESID 581 (I): C 176.717 176.717 176.254 0.463 RESID 581 (I): CA 60.101 60.101 60.439 -0.338 RESID 581 (I): CB 38.055 38.055 38.208 -0.153 RESID 581 (I): H 8.627 8.627 7.896 0.731 RESID 582 (G): N 114.728 114.728 112.856 1.872 RESID 582 (G): C 174.442 174.442 174.948 -0.506 RESID 582 (G): CA 47.605 47.605 47.485 0.120 RESID 582 (G): H 9.075 9.075 8.780 0.295 RESID 583 (S): N 120.404 120.404 116.287 4.117 RESID 583 (S): HA 4.549 4.549 4.487 0.062 RESID 583 (S): C 175.149 175.149 172.587 2.562 RESID 583 (S): CA 58.133 58.133 57.536 0.597 RESID 583 (S): CB 63.647 63.647 63.346 0.301 RESID 583 (S): H 8.812 8.812 7.685 1.127 RESID 584 (A): N 125.527 125.527 121.678 3.849 RESID 584 (A): HA 4.417 4.417 4.741 -0.324 RESID 584 (A): C 175.867 175.867 176.228 -0.361 RESID 584 (A): CA 52.367 52.367 51.234 1.133 RESID 584 (A): CB 20.064 20.064 21.269 -1.205 RESID 584 (A): H 7.820 7.820 7.556 0.264 RESID 585 (S): N 109.786 109.786 114.199 -4.413 RESID 585 (S): HA 4.564 4.564 4.550 0.014 RESID 585 (S): C 173.978 173.978 174.322 -0.344 RESID 585 (S): CA 58.220 58.220 58.731 -0.511 RESID 585 (S): CB 64.962 64.962 63.984 0.978 RESID 585 (S): H 8.785 8.785 8.501 0.284 RESID 586 (Q): N 116.690 116.690 119.310 -2.620 RESID 586 (Q): HA 5.148 5.148 4.770 0.378 RESID 586 (Q): C 172.923 172.923 173.116 -0.193 RESID 586 (Q): CA 53.996 53.996 55.672 -1.676 RESID 586 (Q): CB 34.540 34.540 32.630 1.910 RESID 586 (Q): H 7.144 7.144 7.550 -0.406 RESID 587 (L): N 123.011 123.011 124.464 -1.453 RESID 587 (L): HA 4.668 4.668 5.085 -0.417 RESID 587 (L): C 173.426 173.426 174.557 -1.131 RESID 587 (L): CA 53.378 53.378 53.855 -0.477 RESID 587 (L): CB 47.658 47.658 46.331 1.327 RESID 587 (L): H 9.226 9.226 9.277 -0.051 RESID 588 (E): N 129.185 129.185 125.421 3.764 RESID 588 (E): HA 5.309 5.309 5.493 -0.184 RESID 588 (E): C 175.409 175.409 175.130 0.279 RESID 588 (E): CA 54.650 54.650 54.043 0.607 RESID 588 (E): CB 32.048 32.048 31.404 0.644 RESID 588 (E): H 8.830 8.830 8.718 0.112 RESID 589 (A): N 126.011 126.011 125.054 0.957 RESID 589 (A): HA 5.903 5.903 5.161 0.742 RESID 589 (A): C 174.861 174.861 175.253 -0.392 RESID 589 (A): CA 51.147 51.147 51.386 -0.239 RESID 589 (A): CB 24.857 24.857 22.921 1.936 RESID 589 (A): H 9.748 9.748 8.437 1.311 RESID 590 (A): N 120.783 120.783 124.308 -3.525 RESID 590 (A): HA 4.817 4.817 5.161 -0.344 RESID 590 (A): C 174.731 174.731 175.296 -0.565 RESID 590 (A): CA 51.128 51.128 50.206 0.922 RESID 590 (A): CB 23.100 23.100 22.116 0.984 RESID 590 (A): H 9.392 9.392 8.616 0.776 RESID 591 (F): N 116.572 116.572 118.404 -1.832 RESID 591 (F): HA 6.007 6.007 4.940 1.067 RESID 591 (F): C 175.059 175.059 174.343 0.716 RESID 591 (F): CA 56.456 56.456 56.633 -0.177 RESID 591 (F): CB 43.323 43.323 42.001 1.323 RESID 591 (F): H 8.394 8.394 8.819 -0.425 RESID 592 (N): N 116.166 116.166 120.591 -4.425 RESID 592 (N): HA 5.164 5.164 5.240 -0.076 RESID 592 (N): C 172.073 172.073 174.322 -2.249 RESID 592 (N): CA 53.727 53.727 52.149 1.578 RESID 592 (N): CB 41.232 41.232 40.903 0.329 RESID 592 (N): H 9.117 9.117 8.929 0.188 RESID 593 (D): N 118.039 118.039 122.658 -4.619 RESID 593 (D): HA 4.219 4.219 4.311 -0.092 RESID 593 (D): C 177.248 177.248 176.951 0.297 RESID 593 (D): CA 52.251 52.251 56.074 -3.822 RESID 593 (D): CB 40.722 40.722 40.903 -0.181 RESID 593 (D): H 7.558 7.558 8.276 -0.718 RESID 594 (G): N 110.622 110.622 106.764 3.858 RESID 594 (G): C 173.126 173.126 173.689 -0.563 RESID 594 (G): CA 45.529 45.529 45.477 0.052 RESID 594 (G): H 8.742 8.742 8.449 0.293 RESID 595 (N): N 120.863 120.863 118.558 2.305 RESID 595 (N): HA 4.757 4.757 4.966 -0.209 RESID 595 (N): C 174.434 174.434 174.364 0.070 RESID 595 (N): CA 52.167 52.167 51.900 0.267 RESID 595 (N): CB 39.388 39.388 38.496 0.892 RESID 595 (N): H 8.424 8.424 8.030 0.394 RESID 596 (N): N 113.308 113.308 118.266 -4.958 RESID 596 (N): HA 4.230 4.230 4.631 -0.401 RESID 596 (N): C 173.796 173.796 173.607 0.189 RESID 596 (N): CA 54.425 54.425 54.030 0.395 RESID 596 (N): CB 38.153 38.153 37.186 0.967 RESID 596 (N): H 8.744 8.744 8.858 -0.114 RESID 597 (N): N 118.418 118.418 117.647 0.771 RESID 597 (N): HA 5.118 5.118 4.869 0.249 RESID 597 (N): C 173.474 173.474 173.790 -0.316 RESID 597 (N): CA 53.138 53.138 52.848 0.290 RESID 597 (N): CB 38.622 38.622 38.997 -0.375 RESID 597 (N): H 8.032 8.032 8.331 -0.299 RESID 598 (W): N 120.990 120.990 121.161 -0.171 RESID 598 (W): HA 4.856 4.856 5.101 -0.245 RESID 598 (W): C 176.220 176.220 176.581 -0.361 RESID 598 (W): CA 57.233 57.233 56.645 0.588 RESID 598 (W): CB 32.219 32.219 30.151 2.068 RESID 598 (W): H 8.842 8.842 8.435 0.407 RESID 599 (D): N 122.210 122.210 122.493 -0.283 RESID 599 (D): HA 5.247 5.247 5.037 0.210 RESID 599 (D): CA 53.246 53.246 53.143 0.103 RESID 599 (D): CB 41.898 41.898 42.005 -0.107 RESID 599 (D): H 9.831 9.831 9.091 0.740 RESID 600 (S): N 117.252 117.252 116.199 1.053 RESID 600 (S): HA 5.141 5.141 4.483 0.658 RESID 600 (S): CA 55.907 55.907 61.068 -5.161 RESID 600 (S): H 9.328 9.328 8.414 0.914 RESID 601 (N): N 123.197 123.197 117.175 6.022 RESID 601 (N): HA 4.429 4.429 4.794 -0.365 RESID 601 (N): C 176.895 176.895 174.805 2.090 RESID 601 (N): CA 53.093 53.093 53.671 -0.578 RESID 601 (N): CB 39.150 39.150 39.477 -0.327 RESID 601 (N): H 8.715 8.715 8.311 0.404 RESID 602 (N): N 116.099 116.099 117.785 -1.686 RESID 602 (N): HA 4.444 4.444 4.402 0.042 RESID 602 (N): C 176.304 176.304 175.042 1.262 RESID 602 (N): CA 54.465 54.465 55.750 -1.285 RESID 602 (N): CB 37.277 37.277 37.964 -0.687 RESID 602 (N): H 9.184 9.184 8.553 0.631 RESID 603 (T): N 110.445 110.445 112.204 -1.759 RESID 603 (T): HA 3.835 3.835 4.298 -0.463 RESID 603 (T): C 173.186 173.186 172.752 0.434 RESID 603 (T): CA 65.006 65.006 62.741 2.265 RESID 603 (T): CB 69.653 69.653 68.816 0.837 RESID 603 (T): H 7.829 7.829 8.095 -0.266 RESID 604 (K): N 121.909 121.909 120.179 1.730 RESID 604 (K): HA 4.137 4.137 4.377 -0.240 RESID 604 (K): C 177.262 177.262 175.222 2.040 RESID 604 (K): CA 57.767 57.767 56.712 1.055 RESID 604 (K): CB 32.376 32.376 33.795 -1.419 RESID 604 (K): H 7.714 7.714 8.368 -0.654 RESID 605 (N): N 108.823 108.823 114.816 -5.993 RESID 605 (N): HA 3.940 3.940 4.180 -0.240 RESID 605 (N): C 171.742 171.742 174.120 -2.378 RESID 605 (N): CA 54.159 54.159 54.654 -0.495 RESID 605 (N): CB 39.027 39.027 37.506 1.521 RESID 605 (N): H 8.274 8.274 7.785 0.489 RESID 606 (Y): N 117.628 117.628 117.384 0.244 RESID 606 (Y): HA 4.827 4.827 4.621 0.206 RESID 606 (Y): C 174.468 174.468 174.834 -0.366 RESID 606 (Y): CA 57.569 57.569 57.290 0.279 RESID 606 (Y): CB 41.555 41.555 41.265 0.290 RESID 606 (Y): H 9.055 9.055 8.090 0.965 RESID 607 (L): N 121.811 121.811 122.257 -0.446 RESID 607 (L): HA 5.303 5.303 4.405 0.898 RESID 607 (L): C 175.673 175.673 175.696 -0.023 RESID 607 (L): CA 53.244 53.244 54.405 -1.161 RESID 607 (L): CB 43.971 43.971 42.904 1.067 RESID 607 (L): H 7.983 7.983 8.379 -0.396 RESID 608 (F): N 121.390 121.390 122.733 -1.343 RESID 608 (F): HA 4.827 4.827 4.848 -0.021 RESID 608 (F): C 175.786 175.786 174.807 0.979 RESID 608 (F): CA 56.851 56.851 56.679 0.172 RESID 608 (F): CB 42.563 42.563 42.316 0.248 RESID 608 (F): H 9.240 9.240 9.149 0.091 RESID 609 (S): N 117.589 117.589 116.287 1.302 RESID 609 (S): HA 4.979 4.979 4.780 0.199 RESID 609 (S): C 173.269 173.269 174.174 -0.905 RESID 609 (S): CA 57.811 57.811 56.120 1.691 RESID 609 (S): CB 64.856 64.856 64.750 0.106 RESID 609 (S): H 8.948 8.948 8.758 0.190 RESID 610 (T): N 112.845 112.845 114.416 -1.571 RESID 610 (T): HA 3.871 3.871 4.321 -0.450 RESID 610 (T): C 174.439 174.439 175.424 -0.985 RESID 610 (T): CA 64.353 64.353 63.508 0.845 RESID 610 (T): CB 69.421 69.421 69.064 0.357 RESID 611 (G): N 112.157 112.157 110.757 1.400 RESID 611 (G): C 174.430 174.430 172.795 1.635 RESID 611 (G): CA 43.866 43.866 44.510 -0.644 RESID 611 (G): H 8.468 8.468 7.988 0.480 RESID 612 (T): N 120.992 120.992 117.921 3.071 RESID 612 (T): HA 5.483 5.483 5.063 0.420 RESID 612 (T): C 174.819 174.819 173.626 1.193 RESID 612 (T): CA 62.563 62.563 61.870 0.693 RESID 612 (T): CB 70.093 70.093 70.123 -0.030 RESID 612 (T): H 8.736 8.736 8.202 0.534 RESID 613 (S): N 122.602 122.602 121.620 0.982 RESID 613 (S): HA 5.489 5.489 5.123 0.366 RESID 613 (S): C 172.064 172.064 173.056 -0.992 RESID 613 (S): CA 58.813 58.813 56.950 1.863 RESID 613 (S): CB 67.694 67.694 66.319 1.375 RESID 613 (S): H 9.051 9.051 9.258 -0.207 RESID 614 (T): N 117.759 117.759 118.005 -0.246 RESID 614 (T): HA 5.256 5.256 5.224 0.032 RESID 614 (T): C 173.632 173.632 173.036 0.596 RESID 614 (T): CA 62.724 62.724 62.251 0.473 RESID 614 (T): CB 70.908 70.908 71.116 -0.208 RESID 614 (T): H 9.523 9.523 8.741 0.782 RESID 615 (Y): N 131.519 131.519 130.280 1.239 RESID 615 (Y): HA 5.213 5.213 4.810 0.403 RESID 615 (Y): C 172.999 172.999 173.791 -0.792 RESID 615 (Y): CA 57.163 57.163 56.488 0.675 RESID 615 (Y): CB 41.569 41.569 40.501 1.068 RESID 615 (Y): H 10.029 10.029 9.549 0.480 RESID 616 (T): N 124.674 124.674 124.688 -0.014 RESID 616 (T): HA 4.370 4.370 4.664 -0.294 RESID 616 (T): CA 58.725 58.725 58.970 -0.245 RESID 616 (T): CB 70.070 70.070 69.120 0.950 RESID 616 (T): H 8.027 8.027 8.894 -0.867 RESID 617 (P): HA 4.092 4.092 4.175 -0.083 RESID 617 (P): C 177.011 177.011 176.624 0.387 RESID 617 (P): CA 62.887 62.887 61.749 1.138 RESID 617 (P): CB 32.324 32.324 32.492 -0.168 RESID 618 (G): N 108.881 108.881 107.564 1.317 RESID 618 (G): C 173.673 173.673 174.086 -0.413 RESID 618 (G): CA 43.996 43.996 44.372 -0.376 RESID 618 (G): H 8.261 8.261 8.126 0.135 RESID 619 (S): N 114.743 114.743 113.509 1.234 RESID 619 (S): HA 4.537 4.537 4.551 -0.014 RESID 619 (S): C 175.706 175.706 174.134 1.572 RESID 619 (S): CA 57.617 57.617 58.109 -0.492 RESID 619 (S): CB 64.294 64.294 63.727 0.567 RESID 619 (S): H 8.380 8.380 8.193 0.187 RESID 620 (N): N 121.360 121.360 119.704 1.656 RESID 620 (N): HA 4.412 4.412 4.767 -0.355 RESID 620 (N): C 175.289 175.289 174.999 0.290 RESID 620 (N): CA 54.353 54.353 54.100 0.253 RESID 620 (N): CB 37.733 37.733 38.094 -0.361 RESID 620 (N): H 9.296 9.296 7.802 1.494 RESID 621 (G): N 105.883 105.883 108.033 -2.150 RESID 621 (G): C 174.510 174.510 173.813 0.697 RESID 621 (G): CA 45.229 45.229 46.157 -0.928 RESID 621 (G): H 8.528 8.528 8.468 0.060 RESID 622 (A): N 123.803 123.803 122.211 1.592 RESID 622 (A): HA 4.416 4.416 4.512 -0.096 RESID 622 (A): C 176.820 176.820 176.375 0.445 RESID 622 (A): CA 51.851 51.851 50.765 1.086 RESID 622 (A): CB 19.804 19.804 20.319 -0.515 RESID 622 (A): H 7.486 7.486 7.860 -0.374 RESID 623 (A): N 123.284 123.284 126.991 -3.707 RESID 623 (A): HA 4.590 4.590 4.219 0.371 RESID 623 (A): C 178.770 178.770 177.961 0.809 RESID 623 (A): CA 52.627 52.627 52.941 -0.314 RESID 623 (A): CB 20.087 20.087 19.202 0.885 RESID 623 (A): H 8.397 8.397 8.567 -0.170 RESID 624 (G): N 108.970 108.970 112.759 -3.789 RESID 624 (G): C 173.156 173.156 173.602 -0.446 RESID 624 (G): CA 44.857 44.857 44.885 -0.028 RESID 624 (G): H 8.438 8.438 8.560 -0.122 RESID 625 (T): N 108.929 108.929 110.625 -1.696 RESID 625 (T): HA 4.603 4.603 4.537 0.066 RESID 625 (T): C 172.765 172.765 172.893 -0.128 RESID 625 (T): CA 60.350 60.350 60.656 -0.306 RESID 625 (T): CB 72.295 72.295 72.153 0.142 RESID 625 (T): H 7.833 7.833 8.156 -0.323 RESID 626 (I): N 123.623 123.623 119.221 4.402 RESID 626 (I): HA 4.817 4.817 5.319 -0.502 RESID 626 (I): C 175.596 175.596 175.436 0.160 RESID 626 (I): CA 61.049 61.049 59.571 1.478 RESID 626 (I): CB 41.178 41.178 40.648 0.530 RESID 626 (I): H 8.594 8.594 8.177 0.417 RESID 627 (R): N 127.431 127.431 126.797 0.634 RESID 627 (R): HA 4.935 4.935 4.760 0.175 RESID 627 (R): C 175.183 175.183 175.481 -0.298 RESID 627 (R): CA 53.768 53.768 54.782 -1.014 RESID 627 (R): CB 33.776 33.776 33.021 0.755 RESID 627 (R): H 8.979 8.979 9.125 -0.146 RESID 628 (T): N 118.452 118.452 119.571 -1.119 RESID 628 (T): HA 4.410 4.410 4.557 -0.147 RESID 628 (T): C 174.845 174.845 175.243 -0.398 RESID 628 (T): CA 63.962 63.962 62.317 1.645 RESID 628 (T): CB 69.488 69.488 69.245 0.243 RESID 628 (T): H 8.697 8.697 8.563 0.134 RESID 629 (G): N 114.137 114.137 109.436 4.701 RESID 629 (G): C 171.903 171.903 172.693 -0.790 RESID 629 (G): CA 43.747 43.747 44.404 -0.656 RESID 629 (G): H 8.626 8.626 8.842 -0.216 RESID 630 (A): N 120.627 120.627 124.367 -3.740 RESID 630 (A): HA 3.692 3.692 4.094 -0.402 RESID 630 (A): CA 49.428 49.428 50.764 -1.336 RESID 630 (A): CB 18.071 18.071 18.292 -0.221 RESID 630 (A): H 7.980 7.980 8.162 -0.182 RESID 631 (P): HA 4.125 4.125 4.339 -0.214 RESID 631 (P): C 175.721 175.721 175.899 -0.178 RESID 631 (P): CA 62.940 62.940 62.374 0.566 RESID 631 (P): CB 31.745 31.745 32.949 -1.204 RESID 632 (S): N 113.689 113.689 117.009 -3.320 RESID 632 (S): HA 4.295 4.295 4.358 -0.063 RESID 632 (S): C 173.816 173.816 174.371 -0.555 RESID 632 (S): CA 57.689 57.689 57.999 -0.310 RESID 632 (S): CB 64.133 64.133 63.757 0.377 RESID 632 (S): H 7.969 7.969 8.132 -0.163 N HA C CA CB H RESID 532 (T): 1.304 -0.631 1.056 1.027 -1.642 0.456 RESID 533 (T): -1.748 0.103 1.086 -3.291 0.203 -1.624 RESID 534 (N): 2.916 -0.130 0.360 0.427 -1.549 0.692 RESID 535 (K): 2.154 0.250 0.719 -0.444 -0.354 0.075 RESID 536 (V): 5.192 -0.010 0.040 0.770 1.854 -0.246 RESID 537 (T): 1.073 0.053 -0.695 0.145 0.489 0.552 RESID 538 (V): -0.104 -0.218 1.179 -0.024 1.530 -0.254 RESID 539 (Y): -3.471 0.005 -0.412 0.349 -0.723 -0.020 RESID 540 (Y): 0.462 -0.640 -0.397 2.006 0.019 0.428 RESID 541 (K): 3.967 -0.335 -1.909 0.912 0.178 -0.198 RESID 542 (K): 0.706 -0.093 3.730 -3.183 -1.679 -0.250 RESID 543 (G): 0.580 ----- 0.637 1.427 ----- -0.601 RESID 544 (F): -0.539 -0.071 -0.578 -1.440 -1.976 -0.446 RESID 545 (N): 1.812 -0.376 2.086 3.159 -1.287 -0.279 RESID 546 (S): -0.377 0.085 ----- -3.423 -0.141 ----- RESID 547 (P): ----- 0.172 0.203 0.097 0.134 ----- RESID 548 (Y): 1.672 0.439 -0.439 -1.349 -1.357 0.678 RESID 549 (I): 3.325 0.342 -2.132 -0.330 1.485 ----- RESID 550 (H): 7.428 0.757 1.533 -0.038 2.632 0.868 RESID 551 (Y): -1.088 0.846 0.559 1.923 1.433 0.028 RESID 552 (R): -3.625 -0.007 ----- -0.139 -1.607 -0.278 RESID 553 (P): ----- 0.115 0.155 0.120 -0.442 ----- RESID 554 (A): 0.626 -0.029 2.416 2.042 1.091 -0.099 RESID 555 (G): 4.277 ----- 1.309 0.637 ----- 0.170 RESID 556 (G): 2.025 ----- 0.792 -0.724 ----- 0.754 RESID 557 (S): 3.541 0.182 1.283 0.392 0.594 0.950 RESID 558 (W): 1.621 -0.305 1.752 1.343 0.581 -0.217 RESID 559 (T): -8.920 -0.238 0.272 -2.797 0.656 -0.294 RESID 560 (A): -0.917 0.215 1.902 -0.150 -0.716 0.025 RESID 561 (A): 1.777 -0.000 ----- 1.760 -2.229 0.593 RESID 562 (P): ----- -0.353 -3.316 1.460 0.078 ----- RESID 563 (G): 3.335 ----- -0.010 -1.862 ----- 0.773 RESID 564 (V): 5.632 -0.125 -0.122 0.485 -0.800 ----- RESID 565 (K): 4.700 -0.584 -0.041 1.619 0.436 0.176 RESID 566 (M): 0.981 0.070 -0.374 -0.941 2.317 -0.189 RESID 567 (Q): -1.327 -0.020 0.677 0.082 -0.890 0.028 RESID 568 (D): -3.083 0.376 0.949 -0.252 -1.282 0.022 RESID 569 (A): -3.671 0.096 -2.214 -1.215 1.180 0.389 RESID 570 (E): 2.276 -0.134 -2.597 1.041 -3.191 1.829 RESID 571 (I): -1.448 0.304 -1.585 -4.070 1.083 -1.319 RESID 572 (S): 5.115 -0.135 1.381 1.567 -0.341 0.526 RESID 573 (G): -0.892 ----- 0.572 -0.209 ----- -0.161 RESID 574 (Y): -4.181 1.146 1.405 -0.994 1.029 0.317 RESID 575 (A): 3.576 0.766 1.113 -0.255 2.575 ----- RESID 576 (K): ----- 0.250 -0.747 0.552 0.608 ----- RESID 577 (I): 3.425 -0.181 -1.992 -0.330 0.104 -0.679 RESID 578 (T): 2.569 -0.069 -0.440 0.722 0.098 -0.144 RESID 579 (V): 0.785 -0.017 -0.289 -0.096 -0.113 0.842 RESID 580 (D): 0.696 -0.052 0.630 -0.524 0.044 0.113 RESID 581 (I): 0.561 -0.081 0.463 -0.338 -0.153 0.731 RESID 582 (G): 1.872 ----- -0.506 0.120 ----- 0.295 RESID 583 (S): 4.117 0.062 2.562 0.597 0.301 1.127 RESID 584 (A): 3.849 -0.324 -0.361 1.133 -1.205 0.264 RESID 585 (S): -4.413 0.014 -0.344 -0.511 0.978 0.284 RESID 586 (Q): -2.620 0.378 -0.193 -1.676 1.910 -0.406 RESID 587 (L): -1.453 -0.417 -1.131 -0.477 1.327 -0.051 RESID 588 (E): 3.764 -0.184 0.279 0.607 0.644 0.112 RESID 589 (A): 0.957 0.742 -0.392 -0.239 1.936 1.311 RESID 590 (A): -3.525 -0.344 -0.565 0.922 0.984 0.776 RESID 591 (F): -1.832 1.067 0.716 -0.177 1.323 -0.425 RESID 592 (N): -4.425 -0.076 -2.249 1.578 0.329 0.188 RESID 593 (D): -4.619 -0.092 0.297 -3.822 -0.181 -0.718 RESID 594 (G): 3.858 ----- -0.563 0.052 ----- 0.293 RESID 595 (N): 2.305 -0.209 0.070 0.267 0.892 0.394 RESID 596 (N): -4.958 -0.401 0.189 0.395 0.967 -0.114 RESID 597 (N): 0.771 0.249 -0.316 0.290 -0.375 -0.299 RESID 598 (W): -0.171 -0.245 -0.361 0.588 2.068 0.407 RESID 599 (D): -0.283 0.210 ----- 0.103 -0.107 0.740 RESID 600 (S): 1.053 0.658 ----- -5.161 ----- 0.914 RESID 601 (N): 6.022 -0.365 2.090 -0.578 -0.327 0.404 RESID 602 (N): -1.686 0.042 1.262 -1.285 -0.687 0.631 RESID 603 (T): -1.759 -0.463 0.434 2.265 0.837 -0.266 RESID 604 (K): 1.730 -0.240 2.040 1.055 -1.419 -0.654 RESID 605 (N): -5.993 -0.240 -2.378 -0.495 1.521 0.489 RESID 606 (Y): 0.244 0.206 -0.366 0.279 0.290 0.965 RESID 607 (L): -0.446 0.898 -0.023 -1.161 1.067 -0.396 RESID 608 (F): -1.343 -0.021 0.979 0.172 0.248 0.091 RESID 609 (S): 1.302 0.199 -0.905 1.691 0.106 0.190 RESID 610 (T): -1.571 -0.450 -0.985 0.845 0.357 ----- RESID 611 (G): 1.400 ----- 1.635 -0.644 ----- 0.480 RESID 612 (T): 3.071 0.420 1.193 0.693 -0.030 0.534 RESID 613 (S): 0.982 0.366 -0.992 1.863 1.375 -0.207 RESID 614 (T): -0.246 0.032 0.596 0.473 -0.208 0.782 RESID 615 (Y): 1.239 0.403 -0.792 0.675 1.068 0.480 RESID 616 (T): -0.014 -0.294 ----- -0.245 0.950 -0.867 RESID 617 (P): ----- -0.083 0.387 1.138 -0.168 ----- RESID 618 (G): 1.317 ----- -0.413 -0.376 ----- 0.135 RESID 619 (S): 1.234 -0.014 1.572 -0.492 0.567 0.187 RESID 620 (N): 1.656 -0.355 0.290 0.253 -0.361 1.494 RESID 621 (G): -2.150 ----- 0.697 -0.928 ----- 0.060 RESID 622 (A): 1.592 -0.096 0.445 1.086 -0.515 -0.374 RESID 623 (A): -3.707 0.371 0.809 -0.314 0.885 -0.170 RESID 624 (G): -3.789 ----- -0.446 -0.028 ----- -0.122 RESID 625 (T): -1.696 0.066 -0.128 -0.306 0.142 -0.323 RESID 626 (I): 4.402 -0.502 0.160 1.478 0.530 0.417 RESID 627 (R): 0.634 0.175 -0.298 -1.014 0.755 -0.146 RESID 628 (T): -1.119 -0.147 -0.398 1.645 0.243 0.134 RESID 629 (G): 4.701 ----- -0.790 -0.656 ----- -0.216 RESID 630 (A): -3.740 -0.402 ----- -1.336 -0.221 -0.182 RESID 631 (P): ----- -0.214 -0.178 0.566 -1.204 ----- RESID 632 (S): -3.320 -0.063 -0.555 -0.310 0.377 -0.163 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 95 Average Difference: -0.399 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 113 Average Difference: -0.036 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 95 Average Difference: -0.146 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 102 Average Difference: 0.022 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 88 Average Difference: -0.204 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 90 Average Difference: -0.147 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.613 0.696 RESID 531 (G): CA 45.176 45.176 45.037 0.139 RESID 532 (T): N 113.802 113.802 111.335 2.467 RESID 532 (T): HA 4.429 4.429 3.972 0.457 RESID 532 (T): C 174.430 174.430 173.777 0.653 RESID 532 (T): CA 61.577 61.577 63.084 -1.508 RESID 532 (T): CB 69.849 69.849 68.775 1.074 RESID 532 (T): H 8.140 8.140 7.904 0.236 RESID 533 (T): N 115.407 115.407 113.079 2.328 RESID 533 (T): HA 4.350 4.350 4.284 0.066 RESID 533 (T): C 173.831 173.831 172.793 1.038 RESID 533 (T): CA 60.266 60.266 62.387 -2.121 RESID 533 (T): CB 69.788 69.788 69.740 0.048 RESID 533 (T): H 8.019 8.019 8.584 -0.565 RESID 534 (N): N 121.822 121.822 120.153 1.669 RESID 534 (N): HA 4.836 4.836 4.736 0.100 RESID 534 (N): C 174.057 174.057 174.559 -0.502 RESID 534 (N): CA 52.686 52.686 53.483 -0.797 RESID 534 (N): CB 39.156 39.156 39.625 -0.469 RESID 534 (N): H 8.863 8.863 8.343 0.520 RESID 535 (K): N 119.369 119.369 117.270 2.099 RESID 535 (K): HA 5.185 5.185 4.962 0.223 RESID 535 (K): C 175.924 175.924 175.179 0.745 RESID 535 (K): CA 54.531 54.531 55.226 -0.695 RESID 535 (K): CB 36.016 36.016 36.749 -0.733 RESID 535 (K): H 8.347 8.347 8.248 0.099 RESID 536 (V): N 123.112 123.112 120.460 2.652 RESID 536 (V): HA 4.573 4.573 4.560 0.013 RESID 536 (V): C 174.602 174.602 175.158 -0.556 RESID 536 (V): CA 61.145 61.145 60.883 0.262 RESID 536 (V): CB 34.773 34.773 33.291 1.482 RESID 536 (V): H 8.828 8.828 8.972 -0.144 RESID 537 (T): N 125.255 125.255 123.900 1.355 RESID 537 (T): HA 5.396 5.396 5.094 0.302 RESID 537 (T): C 173.129 173.129 173.966 -0.837 RESID 537 (T): CA 61.611 61.611 62.305 -0.694 RESID 537 (T): CB 70.113 70.113 69.811 0.302 RESID 537 (T): H 8.914 8.914 9.207 -0.293 RESID 538 (V): N 126.696 126.696 126.793 -0.097 RESID 538 (V): HA 4.534 4.534 4.797 -0.263 RESID 538 (V): C 175.565 175.565 174.274 1.291 RESID 538 (V): CA 60.879 60.879 61.185 -0.306 RESID 538 (V): CB 35.179 35.179 34.368 0.811 RESID 538 (V): H 8.585 8.585 8.865 -0.280 RESID 539 (Y): N 124.488 124.488 127.610 -3.122 RESID 539 (Y): HA 5.258 5.258 5.351 -0.093 RESID 539 (Y): C 174.309 174.309 174.656 -0.347 RESID 539 (Y): CA 57.266 57.266 56.867 0.399 RESID 539 (Y): CB 40.410 40.410 41.594 -1.185 RESID 539 (Y): H 9.111 9.111 8.928 0.183 RESID 540 (Y): N 125.848 125.848 125.869 -0.021 RESID 540 (Y): HA 5.026 5.026 5.278 -0.252 RESID 540 (Y): C 173.346 173.346 173.512 -0.166 RESID 540 (Y): CA 56.602 56.602 54.204 2.398 RESID 540 (Y): CB 42.958 42.958 42.394 0.564 RESID 540 (Y): H 9.580 9.580 9.017 0.563 RESID 541 (K): N 131.489 131.489 126.485 5.004 RESID 541 (K): HA 3.452 3.452 3.480 -0.028 RESID 541 (K): C 172.904 172.904 174.653 -1.749 RESID 541 (K): CA 55.715 55.715 54.270 1.445 RESID 541 (K): CB 33.097 33.097 33.690 -0.592 RESID 541 (K): H 8.406 8.406 8.387 0.019 RESID 542 (K): N 125.132 125.132 126.520 -1.388 RESID 542 (K): HA 3.938 3.938 3.710 0.228 RESID 542 (K): C 180.078 180.078 175.959 4.119 RESID 542 (K): CA 52.436 52.436 56.322 -3.886 RESID 542 (K): CB 31.605 31.605 32.489 -0.884 RESID 542 (K): H 7.515 7.515 7.452 0.063 RESID 543 (G): N 112.724 112.724 112.566 0.158 RESID 543 (G): C 174.151 174.151 172.889 1.262 RESID 543 (G): CA 46.290 46.290 44.615 1.675 RESID 543 (G): H 7.629 7.629 8.049 -0.420 RESID 544 (F): N 121.583 121.583 119.859 1.724 RESID 544 (F): HA 4.722 4.722 4.707 0.015 RESID 544 (F): C 175.876 175.876 174.857 1.019 RESID 544 (F): CA 57.110 57.110 58.495 -1.385 RESID 544 (F): CB 38.391 38.391 40.470 -2.079 RESID 544 (F): H 8.557 8.557 8.261 0.296 RESID 545 (N): N 117.559 117.559 118.328 -0.769 RESID 545 (N): HA 4.464 4.464 4.896 -0.432 RESID 545 (N): C 176.289 176.289 174.234 2.055 RESID 545 (N): CA 56.420 56.420 53.323 3.097 RESID 545 (N): CB 39.263 39.263 40.056 -0.793 RESID 545 (N): H 8.561 8.561 8.850 -0.289 RESID 546 (S): N 112.901 112.901 112.968 -0.067 RESID 546 (S): HA 4.862 4.862 4.340 0.522 RESID 546 (S): CA 53.586 53.586 58.010 -4.424 RESID 546 (S): CB 63.708 63.708 62.387 1.321 RESID 547 (P): HA 4.593 4.593 4.502 0.091 RESID 547 (P): C 175.806 175.806 175.930 -0.124 RESID 547 (P): CA 62.521 62.521 62.357 0.164 RESID 547 (P): CB 32.663 32.663 32.511 0.152 RESID 548 (Y): N 122.230 122.230 119.639 2.591 RESID 548 (Y): HA 4.877 4.877 4.527 0.350 RESID 548 (Y): C 174.660 174.660 175.314 -0.654 RESID 548 (Y): CA 56.660 56.660 58.684 -2.023 RESID 548 (Y): CB 40.462 40.462 41.164 -0.702 RESID 548 (Y): H 9.141 9.141 8.083 1.058 RESID 549 (I): N 118.425 118.425 118.595 -0.170 RESID 549 (I): HA 5.072 5.072 4.723 0.349 RESID 549 (I): C 171.422 171.422 173.971 -2.549 RESID 549 (I): CA 58.429 58.429 59.842 -1.413 RESID 549 (I): CB 41.756 41.756 41.864 -0.108 RESID 550 (H): N 133.248 133.248 126.079 7.169 RESID 550 (H): HA 5.363 5.363 4.603 0.760 RESID 550 (H): C 174.988 174.988 173.195 1.793 RESID 550 (H): CA 53.915 53.915 53.779 0.136 RESID 550 (H): CB 34.774 34.774 31.941 2.833 RESID 550 (H): H 8.956 8.956 8.365 0.591 RESID 551 (Y): N 121.831 121.831 122.572 -0.741 RESID 551 (Y): HA 6.183 6.183 5.139 1.044 RESID 551 (Y): C 173.934 173.934 173.301 0.633 RESID 551 (Y): CA 56.668 56.668 55.251 1.417 RESID 551 (Y): CB 42.718 42.718 41.535 1.183 RESID 551 (Y): H 8.204 8.204 8.030 0.174 RESID 552 (R): N 115.619 115.619 119.952 -4.333 RESID 552 (R): HA 4.762 4.762 4.837 -0.075 RESID 552 (R): CA 52.480 52.480 51.834 0.646 RESID 552 (R): CB 32.038 32.038 33.051 -1.013 RESID 552 (R): H 8.674 8.674 8.799 -0.125 RESID 553 (P): HA 4.556 4.556 4.518 0.038 RESID 553 (P): C 176.736 176.736 177.381 -0.645 RESID 553 (P): CA 62.352 62.352 62.140 0.212 RESID 553 (P): CB 31.880 31.880 32.945 -1.065 RESID 554 (A): N 125.908 125.908 123.827 2.081 RESID 554 (A): HA 4.022 4.022 3.852 0.170 RESID 554 (A): C 179.217 179.217 179.370 -0.153 RESID 554 (A): CA 54.085 54.085 54.786 -0.701 RESID 554 (A): CB 18.232 18.232 18.434 -0.202 RESID 554 (A): H 8.293 8.293 8.207 0.086 RESID 555 (G): N 111.766 111.766 104.510 7.256 RESID 555 (G): C 174.796 174.796 175.409 -0.613 RESID 555 (G): CA 45.641 45.641 44.929 0.712 RESID 555 (G): H 8.602 8.602 8.018 0.584 RESID 556 (G): N 109.512 109.512 109.132 0.380 RESID 556 (G): C 173.368 173.368 173.637 -0.269 RESID 556 (G): CA 44.206 44.206 44.717 -0.511 RESID 556 (G): H 8.494 8.494 8.467 0.027 RESID 557 (S): N 117.962 117.962 115.407 2.555 RESID 557 (S): HA 4.690 4.690 4.671 0.019 RESID 557 (S): C 173.656 173.656 172.996 0.660 RESID 557 (S): CA 57.492 57.492 56.873 0.619 RESID 557 (S): CB 64.803 64.803 65.306 -0.503 RESID 557 (S): H 8.681 8.681 7.300 1.381 RESID 558 (W): N 123.928 123.928 124.573 -0.645 RESID 558 (W): HA 4.452 4.452 4.872 -0.420 RESID 558 (W): C 178.891 178.891 177.342 1.549 RESID 558 (W): CA 58.074 58.074 55.940 2.134 RESID 558 (W): CB 30.706 30.706 30.828 -0.123 RESID 558 (W): H 8.392 8.392 8.636 -0.244 RESID 559 (T): N 111.067 111.067 119.752 -8.685 RESID 559 (T): HA 4.037 4.037 4.249 -0.212 RESID 559 (T): C 174.782 174.782 174.707 0.075 RESID 559 (T): CA 61.321 61.321 64.273 -2.952 RESID 559 (T): CB 70.561 70.561 69.999 0.562 RESID 559 (T): H 7.953 7.953 8.398 -0.445 RESID 560 (A): N 123.046 123.046 124.139 -1.093 RESID 560 (A): HA 4.451 4.451 4.128 0.323 RESID 560 (A): C 178.493 178.493 176.734 1.759 RESID 560 (A): CA 51.914 51.914 52.434 -0.520 RESID 560 (A): CB 17.999 17.999 18.715 -0.716 RESID 560 (A): H 8.437 8.437 8.377 0.060 RESID 561 (A): N 129.644 129.644 127.995 1.649 RESID 561 (A): HA 3.941 3.941 4.068 -0.127 RESID 561 (A): CA 51.756 51.756 50.445 1.311 RESID 561 (A): CB 16.150 16.150 18.337 -2.187 RESID 561 (A): H 8.828 8.828 8.121 0.707 RESID 562 (P): HA 3.898 3.898 4.289 -0.391 RESID 562 (P): C 173.280 173.280 176.781 -3.501 RESID 562 (P): CA 63.439 63.439 62.209 1.230 RESID 562 (P): CB 33.511 33.511 33.452 0.059 RESID 563 (G): N 112.224 112.224 110.330 1.894 RESID 563 (G): C 173.977 173.977 174.277 -0.300 RESID 563 (G): CA 43.949 43.949 46.320 -2.371 RESID 563 (G): H 8.763 8.763 7.863 0.900 RESID 564 (V): N 123.427 123.427 117.116 6.311 RESID 564 (V): HA 4.401 4.401 4.461 -0.060 RESID 564 (V): C 174.734 174.734 174.547 0.187 RESID 564 (V): CA 60.888 60.888 60.213 0.675 RESID 564 (V): CB 34.901 34.901 35.899 -0.998 RESID 565 (K): N 128.212 128.212 124.484 3.728 RESID 565 (K): HA 3.109 3.109 3.805 -0.696 RESID 565 (K): C 176.437 176.437 175.913 0.524 RESID 565 (K): CA 57.187 57.187 55.271 1.916 RESID 565 (K): CB 32.414 32.414 31.859 0.555 RESID 565 (K): H 8.486 8.486 8.450 0.036 RESID 566 (M): N 124.964 124.964 123.632 1.332 RESID 566 (M): HA 4.228 4.228 4.160 0.068 RESID 566 (M): C 175.652 175.652 175.970 -0.318 RESID 566 (M): CA 56.485 56.485 57.291 -0.806 RESID 566 (M): CB 35.011 35.011 32.674 2.337 RESID 566 (M): H 8.202 8.202 8.490 -0.288 RESID 567 (Q): N 121.561 121.561 123.068 -1.507 RESID 567 (Q): HA 4.437 4.437 4.464 -0.027 RESID 567 (Q): C 175.809 175.809 175.346 0.463 RESID 567 (Q): CA 54.822 54.822 54.651 0.171 RESID 567 (Q): CB 30.182 30.182 31.501 -1.319 RESID 567 (Q): H 8.489 8.489 8.212 0.277 RESID 568 (D): N 121.881 121.881 124.989 -3.108 RESID 568 (D): HA 4.783 4.783 4.476 0.307 RESID 568 (D): C 176.715 176.715 175.822 0.893 RESID 568 (D): CA 56.167 56.167 56.677 -0.510 RESID 568 (D): CB 40.239 40.239 41.642 -1.403 RESID 568 (D): H 8.780 8.780 8.773 0.007 RESID 569 (A): N 122.696 122.696 126.180 -3.484 RESID 569 (A): HA 4.352 4.352 4.211 0.141 RESID 569 (A): C 175.165 175.165 177.322 -2.157 RESID 569 (A): CA 50.493 50.493 52.048 -1.555 RESID 569 (A): CB 21.735 21.735 20.087 1.649 RESID 569 (A): H 8.463 8.463 8.213 0.250 RESID 570 (E): N 120.083 120.083 117.566 2.517 RESID 570 (E): HA 4.351 4.351 4.444 -0.093 RESID 570 (E): C 174.683 174.683 176.878 -2.195 RESID 570 (E): CA 57.525 57.525 56.661 0.864 RESID 570 (E): CB 27.231 27.231 30.196 -2.965 RESID 570 (E): H 10.398 10.398 8.581 1.817 RESID 571 (I): N 119.363 119.363 119.829 -0.466 RESID 571 (I): HA 4.379 4.379 4.132 0.247 RESID 571 (I): C 174.913 174.913 176.344 -1.431 RESID 571 (I): CA 58.820 58.820 62.136 -3.317 RESID 571 (I): CB 39.586 39.586 37.737 1.849 RESID 571 (I): H 6.526 6.526 7.873 -1.347 RESID 572 (S): N 121.258 121.258 115.174 6.084 RESID 572 (S): HA 4.352 4.352 4.469 -0.117 RESID 572 (S): C 175.617 175.617 173.942 1.675 RESID 572 (S): CA 60.125 60.125 58.472 1.653 RESID 572 (S): CB 63.063 63.063 63.629 -0.566 RESID 572 (S): H 8.618 8.618 8.071 0.547 RESID 573 (G): N 111.836 111.836 111.652 0.184 RESID 573 (G): C 173.828 173.828 172.983 0.845 RESID 573 (G): CA 44.855 44.855 45.254 -0.399 RESID 573 (G): H 8.691 8.691 8.766 -0.075 RESID 574 (Y): N 116.297 116.297 120.678 -4.381 RESID 574 (Y): HA 5.761 5.761 4.727 1.034 RESID 574 (Y): C 175.520 175.520 174.168 1.352 RESID 574 (Y): CA 56.519 56.519 57.415 -0.896 RESID 574 (Y): CB 41.917 41.917 41.099 0.818 RESID 574 (Y): H 7.854 7.854 7.633 0.221 RESID 575 (A): N 126.117 126.117 123.145 2.972 RESID 575 (A): HA 5.407 5.407 4.731 0.676 RESID 575 (A): C 176.096 176.096 175.054 1.042 RESID 575 (A): CA 50.372 50.372 50.551 -0.179 RESID 575 (A): CB 24.366 24.366 21.591 2.775 RESID 576 (K): HA 5.710 5.710 5.321 0.389 RESID 576 (K): C 173.794 173.794 174.664 -0.870 RESID 576 (K): CA 55.390 55.390 55.221 0.169 RESID 576 (K): CB 36.941 36.941 36.228 0.713 RESID 577 (I): N 120.000 120.000 121.326 -1.326 RESID 577 (I): HA 4.445 4.445 4.631 -0.186 RESID 577 (I): C 171.242 171.242 173.340 -2.098 RESID 577 (I): CA 60.380 60.380 60.194 0.186 RESID 577 (I): CB 42.316 42.316 42.353 -0.037 RESID 577 (I): H 8.041 8.041 8.836 -0.795 RESID 578 (T): N 122.357 122.357 121.147 1.210 RESID 578 (T): HA 5.344 5.344 5.529 -0.185 RESID 578 (T): C 173.601 173.601 173.781 -0.180 RESID 578 (T): CA 61.849 61.849 61.010 0.839 RESID 578 (T): CB 70.593 70.593 70.979 -0.386 RESID 578 (T): H 8.043 8.043 8.194 -0.151 RESID 579 (V): N 126.489 126.489 125.293 1.196 RESID 579 (V): HA 4.140 4.140 4.171 -0.031 RESID 579 (V): C 174.015 174.015 174.108 -0.093 RESID 579 (V): CA 60.252 60.252 60.791 -0.540 RESID 579 (V): CB 35.153 35.153 35.198 -0.045 RESID 579 (V): H 9.349 9.349 8.587 0.762 RESID 580 (D): N 126.891 126.891 127.639 -0.748 RESID 580 (D): HA 4.867 4.867 5.060 -0.193 RESID 580 (D): C 176.752 176.752 175.963 0.789 RESID 580 (D): CA 53.526 53.526 54.446 -0.920 RESID 580 (D): CB 41.816 41.816 42.221 -0.404 RESID 580 (D): H 8.616 8.616 8.611 0.005 RESID 581 (I): N 118.893 118.893 117.651 1.242 RESID 581 (I): HA 4.588 4.588 4.622 -0.034 RESID 581 (I): C 176.717 176.717 176.300 0.417 RESID 581 (I): CA 60.101 60.101 60.280 -0.179 RESID 581 (I): CB 38.055 38.055 38.368 -0.313 RESID 581 (I): H 8.627 8.627 8.105 0.522 RESID 582 (G): N 114.728 114.728 110.873 3.855 RESID 582 (G): C 174.442 174.442 175.178 -0.736 RESID 582 (G): CA 47.605 47.605 47.181 0.424 RESID 582 (G): H 9.075 9.075 8.691 0.384 RESID 583 (S): N 120.404 120.404 114.125 6.279 RESID 583 (S): HA 4.549 4.549 4.662 -0.113 RESID 583 (S): C 175.149 175.149 172.726 2.423 RESID 583 (S): CA 58.133 58.133 57.373 0.760 RESID 583 (S): CB 63.647 63.647 63.185 0.462 RESID 583 (S): H 8.812 8.812 7.832 0.980 RESID 584 (A): N 125.527 125.527 121.373 4.154 RESID 584 (A): HA 4.417 4.417 4.609 -0.192 RESID 584 (A): C 175.867 175.867 175.199 0.668 RESID 584 (A): CA 52.367 52.367 52.046 0.321 RESID 584 (A): CB 20.064 20.064 20.629 -0.565 RESID 584 (A): H 7.820 7.820 7.853 -0.033 RESID 585 (S): N 109.786 109.786 114.222 -4.436 RESID 585 (S): HA 4.564 4.564 4.542 0.022 RESID 585 (S): C 173.978 173.978 173.737 0.241 RESID 585 (S): CA 58.220 58.220 58.481 -0.261 RESID 585 (S): CB 64.962 64.962 63.619 1.343 RESID 585 (S): H 8.785 8.785 8.627 0.158 RESID 586 (Q): N 116.690 116.690 118.758 -2.068 RESID 586 (Q): HA 5.148 5.148 4.905 0.243 RESID 586 (Q): C 172.923 172.923 173.322 -0.399 RESID 586 (Q): CA 53.996 53.996 54.772 -0.776 RESID 586 (Q): CB 34.540 34.540 32.817 1.723 RESID 586 (Q): H 7.144 7.144 7.628 -0.484 RESID 587 (L): N 123.011 123.011 123.619 -0.608 RESID 587 (L): HA 4.668 4.668 5.024 -0.356 RESID 587 (L): C 173.426 173.426 174.392 -0.966 RESID 587 (L): CA 53.378 53.378 54.119 -0.741 RESID 587 (L): CB 47.658 47.658 46.163 1.495 RESID 587 (L): H 9.226 9.226 9.137 0.089 RESID 588 (E): N 129.185 129.185 124.796 4.389 RESID 588 (E): HA 5.309 5.309 4.951 0.358 RESID 588 (E): C 175.409 175.409 174.930 0.479 RESID 588 (E): CA 54.650 54.650 53.895 0.755 RESID 588 (E): CB 32.048 32.048 31.329 0.719 RESID 588 (E): H 8.830 8.830 8.913 -0.083 RESID 589 (A): N 126.011 126.011 124.072 1.939 RESID 589 (A): HA 5.903 5.903 5.080 0.823 RESID 589 (A): C 174.861 174.861 175.179 -0.318 RESID 589 (A): CA 51.147 51.147 51.078 0.069 RESID 589 (A): CB 24.857 24.857 23.050 1.806 RESID 589 (A): H 9.748 9.748 8.056 1.692 RESID 590 (A): N 120.783 120.783 122.448 -1.665 RESID 590 (A): HA 4.817 4.817 4.269 0.548 RESID 590 (A): C 174.731 174.731 174.834 -0.103 RESID 590 (A): CA 51.128 51.128 50.675 0.453 RESID 590 (A): CB 23.100 23.100 22.303 0.797 RESID 590 (A): H 9.392 9.392 8.316 1.076 RESID 591 (F): N 116.572 116.572 117.682 -1.110 RESID 591 (F): HA 6.007 6.007 5.062 0.945 RESID 591 (F): C 175.059 175.059 174.508 0.551 RESID 591 (F): CA 56.456 56.456 54.984 1.472 RESID 591 (F): CB 43.323 43.323 41.954 1.369 RESID 591 (F): H 8.394 8.394 7.963 0.431 RESID 592 (N): N 116.166 116.166 118.901 -2.735 RESID 592 (N): HA 5.164 5.164 5.319 -0.155 RESID 592 (N): C 172.073 172.073 174.378 -2.305 RESID 592 (N): CA 53.727 53.727 52.228 1.499 RESID 592 (N): CB 41.232 41.232 41.163 0.069 RESID 592 (N): H 9.117 9.117 8.825 0.292 RESID 593 (D): N 118.039 118.039 122.331 -4.292 RESID 593 (D): HA 4.219 4.219 4.381 -0.162 RESID 593 (D): C 177.248 177.248 176.910 0.338 RESID 593 (D): CA 52.251 52.251 55.816 -3.565 RESID 593 (D): CB 40.722 40.722 41.294 -0.572 RESID 593 (D): H 7.558 7.558 8.180 -0.622 RESID 594 (G): N 110.622 110.622 106.418 4.204 RESID 594 (G): C 173.126 173.126 173.694 -0.568 RESID 594 (G): CA 45.529 45.529 45.147 0.382 RESID 594 (G): H 8.742 8.742 8.331 0.411 RESID 595 (N): N 120.863 120.863 116.647 4.216 RESID 595 (N): HA 4.757 4.757 4.818 -0.061 RESID 595 (N): C 174.434 174.434 174.998 -0.564 RESID 595 (N): CA 52.167 52.167 52.265 -0.098 RESID 595 (N): CB 39.388 39.388 38.345 1.043 RESID 595 (N): H 8.424 8.424 7.972 0.452 RESID 596 (N): N 113.308 113.308 117.024 -3.716 RESID 596 (N): HA 4.230 4.230 4.614 -0.384 RESID 596 (N): C 173.796 173.796 174.137 -0.341 RESID 596 (N): CA 54.425 54.425 54.377 0.048 RESID 596 (N): CB 38.153 38.153 37.883 0.270 RESID 596 (N): H 8.744 8.744 8.847 -0.103 RESID 597 (N): N 118.418 118.418 117.363 1.055 RESID 597 (N): HA 5.118 5.118 5.010 0.108 RESID 597 (N): C 173.474 173.474 174.126 -0.652 RESID 597 (N): CA 53.138 53.138 52.523 0.615 RESID 597 (N): CB 38.622 38.622 39.017 -0.394 RESID 597 (N): H 8.032 8.032 8.482 -0.450 RESID 598 (W): N 120.990 120.990 120.971 0.019 RESID 598 (W): HA 4.856 4.856 4.886 -0.030 RESID 598 (W): C 176.220 176.220 176.498 -0.278 RESID 598 (W): CA 57.233 57.233 56.481 0.752 RESID 598 (W): CB 32.219 32.219 30.401 1.817 RESID 598 (W): H 8.842 8.842 8.198 0.644 RESID 599 (D): N 122.210 122.210 122.936 -0.726 RESID 599 (D): HA 5.247 5.247 4.957 0.290 RESID 599 (D): CA 53.246 53.246 53.803 -0.557 RESID 599 (D): CB 41.898 41.898 41.611 0.287 RESID 599 (D): H 9.831 9.831 8.651 1.180 RESID 600 (S): N 117.252 117.252 115.509 1.743 RESID 600 (S): HA 5.141 5.141 4.470 0.671 RESID 600 (S): CA 55.907 55.907 59.035 -3.128 RESID 600 (S): H 9.328 9.328 8.560 0.768 RESID 601 (N): N 123.197 123.197 119.047 4.150 RESID 601 (N): HA 4.429 4.429 4.492 -0.063 RESID 601 (N): C 176.895 176.895 174.973 1.922 RESID 601 (N): CA 53.093 53.093 55.988 -2.895 RESID 601 (N): CB 39.150 39.150 37.465 1.685 RESID 601 (N): H 8.715 8.715 8.764 -0.049 RESID 602 (N): N 116.099 116.099 115.574 0.525 RESID 602 (N): HA 4.444 4.444 4.690 -0.246 RESID 602 (N): C 176.304 176.304 173.470 2.834 RESID 602 (N): CA 54.465 54.465 54.474 -0.009 RESID 602 (N): CB 37.277 37.277 38.944 -1.667 RESID 602 (N): H 9.184 9.184 8.615 0.569 RESID 603 (T): N 110.445 110.445 115.100 -4.655 RESID 603 (T): HA 3.835 3.835 4.505 -0.670 RESID 603 (T): C 173.186 173.186 173.077 0.109 RESID 603 (T): CA 65.006 65.006 62.699 2.307 RESID 603 (T): CB 69.653 69.653 68.498 1.155 RESID 603 (T): H 7.829 7.829 8.058 -0.229 RESID 604 (K): N 121.909 121.909 120.700 1.209 RESID 604 (K): HA 4.137 4.137 4.332 -0.195 RESID 604 (K): C 177.262 177.262 174.765 2.497 RESID 604 (K): CA 57.767 57.767 55.975 1.792 RESID 604 (K): CB 32.376 32.376 32.126 0.250 RESID 604 (K): H 7.714 7.714 7.766 -0.052 RESID 605 (N): N 108.823 108.823 119.316 -10.493 RESID 605 (N): HA 3.940 3.940 4.363 -0.423 RESID 605 (N): C 171.742 171.742 175.032 -3.290 RESID 605 (N): CA 54.159 54.159 53.665 0.494 RESID 605 (N): CB 39.027 39.027 38.664 0.363 RESID 605 (N): H 8.274 8.274 8.083 0.191 RESID 606 (Y): N 117.628 117.628 116.217 1.411 RESID 606 (Y): HA 4.827 4.827 4.576 0.251 RESID 606 (Y): C 174.468 174.468 174.353 0.115 RESID 606 (Y): CA 57.569 57.569 57.166 0.403 RESID 606 (Y): CB 41.555 41.555 40.736 0.819 RESID 606 (Y): H 9.055 9.055 8.309 0.746 RESID 607 (L): N 121.811 121.811 119.189 2.622 RESID 607 (L): HA 5.303 5.303 4.280 1.023 RESID 607 (L): C 175.673 175.673 175.501 0.172 RESID 607 (L): CA 53.244 53.244 54.001 -0.757 RESID 607 (L): CB 43.971 43.971 42.942 1.029 RESID 607 (L): H 7.983 7.983 8.067 -0.084 RESID 608 (F): N 121.390 121.390 121.873 -0.483 RESID 608 (F): HA 4.827 4.827 4.922 -0.095 RESID 608 (F): C 175.786 175.786 175.020 0.766 RESID 608 (F): CA 56.851 56.851 55.959 0.892 RESID 608 (F): CB 42.563 42.563 42.464 0.099 RESID 608 (F): H 9.240 9.240 8.629 0.611 RESID 609 (S): N 117.589 117.589 115.585 2.004 RESID 609 (S): HA 4.979 4.979 4.695 0.284 RESID 609 (S): C 173.269 173.269 174.444 -1.175 RESID 609 (S): CA 57.811 57.811 56.151 1.660 RESID 609 (S): CB 64.856 64.856 65.278 -0.422 RESID 609 (S): H 8.948 8.948 8.624 0.324 RESID 610 (T): N 112.845 112.845 115.535 -2.690 RESID 610 (T): HA 3.871 3.871 4.161 -0.290 RESID 610 (T): C 174.439 174.439 175.508 -1.069 RESID 610 (T): CA 64.353 64.353 62.935 1.418 RESID 610 (T): CB 69.421 69.421 69.185 0.236 RESID 611 (G): N 112.157 112.157 108.806 3.351 RESID 611 (G): C 174.430 174.430 172.200 2.230 RESID 611 (G): CA 43.866 43.866 44.579 -0.713 RESID 611 (G): H 8.468 8.468 7.958 0.510 RESID 612 (T): N 120.992 120.992 116.818 4.174 RESID 612 (T): HA 5.483 5.483 4.957 0.526 RESID 612 (T): C 174.819 174.819 173.440 1.379 RESID 612 (T): CA 62.563 62.563 62.370 0.193 RESID 612 (T): CB 70.093 70.093 70.469 -0.376 RESID 612 (T): H 8.736 8.736 8.193 0.543 RESID 613 (S): N 122.602 122.602 121.320 1.282 RESID 613 (S): HA 5.489 5.489 5.014 0.475 RESID 613 (S): C 172.064 172.064 172.809 -0.745 RESID 613 (S): CA 58.813 58.813 57.389 1.424 RESID 613 (S): CB 67.694 67.694 66.110 1.584 RESID 613 (S): H 9.051 9.051 9.183 -0.132 RESID 614 (T): N 117.759 117.759 121.179 -3.420 RESID 614 (T): HA 5.256 5.256 5.130 0.126 RESID 614 (T): C 173.632 173.632 172.894 0.738 RESID 614 (T): CA 62.724 62.724 61.712 1.012 RESID 614 (T): CB 70.908 70.908 70.525 0.383 RESID 614 (T): H 9.523 9.523 8.585 0.938 RESID 615 (Y): N 131.519 131.519 129.862 1.657 RESID 615 (Y): HA 5.213 5.213 4.824 0.389 RESID 615 (Y): C 172.999 172.999 173.595 -0.596 RESID 615 (Y): CA 57.163 57.163 54.919 2.244 RESID 615 (Y): CB 41.569 41.569 39.235 2.334 RESID 615 (Y): H 10.029 10.029 9.315 0.714 RESID 616 (T): N 124.674 124.674 124.942 -0.268 RESID 616 (T): HA 4.370 4.370 4.517 -0.147 RESID 616 (T): CA 58.725 58.725 59.894 -1.169 RESID 616 (T): CB 70.070 70.070 69.623 0.447 RESID 616 (T): H 8.027 8.027 8.888 -0.861 RESID 617 (P): HA 4.092 4.092 4.656 -0.564 RESID 617 (P): C 177.011 177.011 176.501 0.510 RESID 617 (P): CA 62.887 62.887 62.274 0.613 RESID 617 (P): CB 32.324 32.324 32.740 -0.416 RESID 618 (G): N 108.881 108.881 107.937 0.944 RESID 618 (G): C 173.673 173.673 173.520 0.153 RESID 618 (G): CA 43.996 43.996 43.784 0.212 RESID 618 (G): H 8.261 8.261 8.413 -0.152 RESID 619 (S): N 114.743 114.743 115.199 -0.456 RESID 619 (S): HA 4.537 4.537 4.720 -0.183 RESID 619 (S): C 175.706 175.706 173.518 2.188 RESID 619 (S): CA 57.617 57.617 58.158 -0.541 RESID 619 (S): CB 64.294 64.294 65.278 -0.984 RESID 619 (S): H 8.380 8.380 8.286 0.094 RESID 620 (N): N 121.360 121.360 120.074 1.286 RESID 620 (N): HA 4.412 4.412 4.588 -0.176 RESID 620 (N): C 175.289 175.289 174.581 0.708 RESID 620 (N): CA 54.353 54.353 53.450 0.903 RESID 620 (N): CB 37.733 37.733 37.457 0.276 RESID 620 (N): H 9.296 9.296 8.856 0.440 RESID 621 (G): N 105.883 105.883 103.952 1.931 RESID 621 (G): C 174.510 174.510 173.563 0.947 RESID 621 (G): CA 45.229 45.229 45.830 -0.601 RESID 621 (G): H 8.528 8.528 8.442 0.086 RESID 622 (A): N 123.803 123.803 121.921 1.882 RESID 622 (A): HA 4.416 4.416 4.566 -0.150 RESID 622 (A): C 176.820 176.820 176.314 0.506 RESID 622 (A): CA 51.851 51.851 50.816 1.035 RESID 622 (A): CB 19.804 19.804 20.290 -0.486 RESID 622 (A): H 7.486 7.486 7.971 -0.485 RESID 623 (A): N 123.284 123.284 127.466 -4.182 RESID 623 (A): HA 4.590 4.590 4.490 0.100 RESID 623 (A): C 178.770 178.770 178.054 0.716 RESID 623 (A): CA 52.627 52.627 52.924 -0.297 RESID 623 (A): CB 20.087 20.087 19.686 0.401 RESID 623 (A): H 8.397 8.397 8.623 -0.226 RESID 624 (G): N 108.970 108.970 108.302 0.668 RESID 624 (G): C 173.156 173.156 173.794 -0.638 RESID 624 (G): CA 44.857 44.857 45.049 -0.192 RESID 624 (G): H 8.438 8.438 8.736 -0.298 RESID 625 (T): N 108.929 108.929 112.208 -3.279 RESID 625 (T): HA 4.603 4.603 4.662 -0.059 RESID 625 (T): C 172.765 172.765 172.889 -0.124 RESID 625 (T): CA 60.350 60.350 61.278 -0.928 RESID 625 (T): CB 72.295 72.295 71.485 0.810 RESID 625 (T): H 7.833 7.833 8.203 -0.370 RESID 626 (I): N 123.623 123.623 120.337 3.286 RESID 626 (I): HA 4.817 4.817 5.242 -0.425 RESID 626 (I): C 175.596 175.596 175.711 -0.115 RESID 626 (I): CA 61.049 61.049 59.576 1.473 RESID 626 (I): CB 41.178 41.178 39.910 1.268 RESID 626 (I): H 8.594 8.594 8.389 0.205 RESID 627 (R): N 127.431 127.431 126.774 0.657 RESID 627 (R): HA 4.935 4.935 4.759 0.176 RESID 627 (R): C 175.183 175.183 175.429 -0.246 RESID 627 (R): CA 53.768 53.768 54.201 -0.433 RESID 627 (R): CB 33.776 33.776 32.999 0.777 RESID 627 (R): H 8.979 8.979 9.083 -0.104 RESID 628 (T): N 118.452 118.452 118.142 0.310 RESID 628 (T): HA 4.410 4.410 4.454 -0.044 RESID 628 (T): C 174.845 174.845 174.949 -0.104 RESID 628 (T): CA 63.962 63.962 62.133 1.829 RESID 628 (T): CB 69.488 69.488 69.300 0.188 RESID 628 (T): H 8.697 8.697 8.514 0.183 RESID 629 (G): N 114.137 114.137 110.428 3.709 RESID 629 (G): C 171.903 171.903 172.886 -0.983 RESID 629 (G): CA 43.747 43.747 44.317 -0.570 RESID 629 (G): H 8.626 8.626 8.462 0.164 RESID 630 (A): N 120.627 120.627 124.450 -3.823 RESID 630 (A): HA 3.692 3.692 4.157 -0.465 RESID 630 (A): CA 49.428 49.428 50.789 -1.361 RESID 630 (A): CB 18.071 18.071 18.360 -0.289 RESID 630 (A): H 7.980 7.980 8.165 -0.185 RESID 631 (P): HA 4.125 4.125 4.331 -0.206 RESID 631 (P): C 175.721 175.721 175.615 0.106 RESID 631 (P): CA 62.940 62.940 62.420 0.520 RESID 631 (P): CB 31.745 31.745 32.961 -1.216 RESID 632 (S): N 113.689 113.689 115.410 -1.721 RESID 632 (S): HA 4.295 4.295 4.383 -0.088 RESID 632 (S): C 173.816 173.816 173.318 0.498 RESID 632 (S): CA 57.689 57.689 58.356 -0.667 RESID 632 (S): CB 64.133 64.133 63.123 1.010 RESID 632 (S): H 7.969 7.969 8.037 -0.068 N HA C CA CB H RESID 532 (T): 2.467 0.457 0.653 -1.508 1.074 0.236 RESID 533 (T): 2.328 0.066 1.038 -2.121 0.048 -0.565 RESID 534 (N): 1.669 0.100 -0.502 -0.797 -0.469 0.520 RESID 535 (K): 2.099 0.223 0.745 -0.695 -0.733 0.099 RESID 536 (V): 2.652 0.013 -0.556 0.262 1.482 -0.144 RESID 537 (T): 1.355 0.302 -0.837 -0.694 0.302 -0.293 RESID 538 (V): -0.097 -0.263 1.291 -0.306 0.811 -0.280 RESID 539 (Y): -3.122 -0.093 -0.347 0.399 -1.185 0.183 RESID 540 (Y): -0.021 -0.252 -0.166 2.398 0.564 0.563 RESID 541 (K): 5.004 -0.028 -1.749 1.445 -0.592 0.019 RESID 542 (K): -1.388 0.228 4.119 -3.886 -0.884 0.063 RESID 543 (G): 0.158 ----- 1.262 1.675 ----- -0.420 RESID 544 (F): 1.724 0.015 1.019 -1.385 -2.079 0.296 RESID 545 (N): -0.769 -0.432 2.055 3.097 -0.793 -0.289 RESID 546 (S): -0.067 0.522 ----- -4.424 1.321 ----- RESID 547 (P): ----- 0.091 -0.124 0.164 0.152 ----- RESID 548 (Y): 2.591 0.350 -0.654 -2.023 -0.702 1.058 RESID 549 (I): -0.170 0.349 -2.549 -1.413 -0.108 ----- RESID 550 (H): 7.169 0.760 1.793 0.136 2.833 0.591 RESID 551 (Y): -0.741 1.044 0.633 1.417 1.183 0.174 RESID 552 (R): -4.333 -0.075 ----- 0.646 -1.013 -0.125 RESID 553 (P): ----- 0.038 -0.645 0.212 -1.065 ----- RESID 554 (A): 2.081 0.170 -0.153 -0.701 -0.202 0.086 RESID 555 (G): 7.256 ----- -0.613 0.712 ----- 0.584 RESID 556 (G): 0.380 ----- -0.269 -0.511 ----- 0.027 RESID 557 (S): 2.555 0.019 0.660 0.619 -0.503 1.381 RESID 558 (W): -0.645 -0.420 1.549 2.134 -0.123 -0.244 RESID 559 (T): -8.685 -0.212 0.075 -2.952 0.562 -0.445 RESID 560 (A): -1.093 0.323 1.759 -0.520 -0.716 0.060 RESID 561 (A): 1.649 -0.127 ----- 1.311 -2.187 0.707 RESID 562 (P): ----- -0.391 -3.501 1.230 0.059 ----- RESID 563 (G): 1.894 ----- -0.300 -2.371 ----- 0.900 RESID 564 (V): 6.311 -0.060 0.187 0.675 -0.998 ----- RESID 565 (K): 3.728 -0.696 0.524 1.916 0.555 0.036 RESID 566 (M): 1.332 0.068 -0.318 -0.806 2.337 -0.288 RESID 567 (Q): -1.507 -0.027 0.463 0.171 -1.319 0.277 RESID 568 (D): -3.108 0.307 0.893 -0.510 -1.403 0.007 RESID 569 (A): -3.484 0.141 -2.157 -1.555 1.649 0.250 RESID 570 (E): 2.517 -0.093 -2.195 0.864 -2.965 1.817 RESID 571 (I): -0.466 0.247 -1.431 -3.317 1.849 -1.347 RESID 572 (S): 6.084 -0.117 1.675 1.653 -0.566 0.547 RESID 573 (G): 0.184 ----- 0.845 -0.399 ----- -0.075 RESID 574 (Y): -4.381 1.034 1.352 -0.896 0.818 0.221 RESID 575 (A): 2.972 0.676 1.042 -0.179 2.775 ----- RESID 576 (K): ----- 0.389 -0.870 0.169 0.713 ----- RESID 577 (I): -1.326 -0.186 -2.098 0.186 -0.037 -0.795 RESID 578 (T): 1.210 -0.185 -0.180 0.839 -0.386 -0.151 RESID 579 (V): 1.196 -0.031 -0.093 -0.540 -0.045 0.762 RESID 580 (D): -0.748 -0.193 0.789 -0.920 -0.404 0.005 RESID 581 (I): 1.242 -0.034 0.417 -0.179 -0.313 0.522 RESID 582 (G): 3.855 ----- -0.736 0.424 ----- 0.384 RESID 583 (S): 6.279 -0.113 2.423 0.760 0.462 0.980 RESID 584 (A): 4.154 -0.192 0.668 0.321 -0.565 -0.033 RESID 585 (S): -4.436 0.022 0.241 -0.261 1.343 0.158 RESID 586 (Q): -2.068 0.243 -0.399 -0.776 1.723 -0.484 RESID 587 (L): -0.608 -0.356 -0.966 -0.741 1.495 0.089 RESID 588 (E): 4.389 0.358 0.479 0.755 0.719 -0.083 RESID 589 (A): 1.939 0.823 -0.318 0.069 1.806 1.692 RESID 590 (A): -1.665 0.548 -0.103 0.453 0.797 1.076 RESID 591 (F): -1.110 0.945 0.551 1.472 1.369 0.431 RESID 592 (N): -2.735 -0.155 -2.305 1.499 0.069 0.292 RESID 593 (D): -4.292 -0.162 0.338 -3.565 -0.572 -0.622 RESID 594 (G): 4.204 ----- -0.568 0.382 ----- 0.411 RESID 595 (N): 4.216 -0.061 -0.564 -0.098 1.043 0.452 RESID 596 (N): -3.716 -0.384 -0.341 0.048 0.270 -0.103 RESID 597 (N): 1.055 0.108 -0.652 0.615 -0.394 -0.450 RESID 598 (W): 0.019 -0.030 -0.278 0.752 1.817 0.644 RESID 599 (D): -0.726 0.290 ----- -0.557 0.287 1.180 RESID 600 (S): 1.743 0.671 ----- -3.128 ----- 0.768 RESID 601 (N): 4.150 -0.063 1.922 -2.895 1.685 -0.049 RESID 602 (N): 0.525 -0.246 2.834 -0.009 -1.667 0.569 RESID 603 (T): -4.655 -0.670 0.109 2.307 1.155 -0.229 RESID 604 (K): 1.209 -0.195 2.497 1.792 0.250 -0.052 RESID 605 (N): -10.493 -0.423 -3.290 0.494 0.363 0.191 RESID 606 (Y): 1.411 0.251 0.115 0.403 0.819 0.746 RESID 607 (L): 2.622 1.023 0.172 -0.757 1.029 -0.084 RESID 608 (F): -0.483 -0.095 0.766 0.892 0.099 0.611 RESID 609 (S): 2.004 0.284 -1.175 1.660 -0.422 0.324 RESID 610 (T): -2.690 -0.290 -1.069 1.418 0.236 ----- RESID 611 (G): 3.351 ----- 2.230 -0.713 ----- 0.510 RESID 612 (T): 4.174 0.526 1.379 0.193 -0.376 0.543 RESID 613 (S): 1.282 0.475 -0.745 1.424 1.584 -0.132 RESID 614 (T): -3.420 0.126 0.738 1.012 0.383 0.938 RESID 615 (Y): 1.657 0.389 -0.596 2.244 2.334 0.714 RESID 616 (T): -0.268 -0.147 ----- -1.169 0.447 -0.861 RESID 617 (P): ----- -0.564 0.510 0.613 -0.416 ----- RESID 618 (G): 0.944 ----- 0.153 0.212 ----- -0.152 RESID 619 (S): -0.456 -0.183 2.188 -0.541 -0.984 0.094 RESID 620 (N): 1.286 -0.176 0.708 0.903 0.276 0.440 RESID 621 (G): 1.931 ----- 0.947 -0.601 ----- 0.086 RESID 622 (A): 1.882 -0.150 0.506 1.035 -0.486 -0.485 RESID 623 (A): -4.182 0.100 0.716 -0.297 0.401 -0.226 RESID 624 (G): 0.668 ----- -0.638 -0.192 ----- -0.298 RESID 625 (T): -3.279 -0.059 -0.124 -0.928 0.810 -0.370 RESID 626 (I): 3.286 -0.425 -0.115 1.473 1.268 0.205 RESID 627 (R): 0.657 0.176 -0.246 -0.433 0.777 -0.104 RESID 628 (T): 0.310 -0.044 -0.104 1.829 0.188 0.183 RESID 629 (G): 3.709 ----- -0.983 -0.570 ----- 0.164 RESID 630 (A): -3.823 -0.465 ----- -1.361 -0.289 -0.185 RESID 631 (P): ----- -0.206 0.106 0.520 -1.216 ----- RESID 632 (S): -1.721 -0.088 0.498 -0.667 1.010 -0.068 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 95 Average Difference: -0.503 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 113 Average Difference: -0.070 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 95 Average Difference: -0.134 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 102 Average Difference: 0.034 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 88 Average Difference: -0.230 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 90 Average Difference: -0.181 +/- 0.532 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 175.406 -1.097 RESID 531 (G): CA 45.176 45.176 44.700 0.476 RESID 532 (T): N 113.802 113.802 114.220 -0.418 RESID 532 (T): HA 4.429 4.429 4.208 0.221 RESID 532 (T): C 174.430 174.430 174.324 0.106 RESID 532 (T): CA 61.577 61.577 63.023 -1.446 RESID 532 (T): CB 69.849 69.849 69.783 0.066 RESID 532 (T): H 8.140 8.140 8.069 0.071 RESID 533 (T): N 115.407 115.407 112.384 3.023 RESID 533 (T): HA 4.350 4.350 4.333 0.017 RESID 533 (T): C 173.831 173.831 173.598 0.233 RESID 533 (T): CA 60.266 60.266 62.230 -1.964 RESID 533 (T): CB 69.788 69.788 70.157 -0.369 RESID 533 (T): H 8.019 8.019 8.396 -0.377 RESID 534 (N): N 121.822 121.822 119.456 2.366 RESID 534 (N): HA 4.836 4.836 4.983 -0.147 RESID 534 (N): C 174.057 174.057 173.346 0.711 RESID 534 (N): CA 52.686 52.686 52.754 -0.068 RESID 534 (N): CB 39.156 39.156 40.633 -1.477 RESID 534 (N): H 8.863 8.863 8.043 0.820 RESID 535 (K): N 119.369 119.369 118.892 0.477 RESID 535 (K): HA 5.185 5.185 4.850 0.335 RESID 535 (K): C 175.924 175.924 174.753 1.171 RESID 535 (K): CA 54.531 54.531 55.274 -0.743 RESID 535 (K): CB 36.016 36.016 36.119 -0.103 RESID 535 (K): H 8.347 8.347 8.279 0.068 RESID 536 (V): N 123.112 123.112 122.442 0.670 RESID 536 (V): HA 4.573 4.573 4.426 0.147 RESID 536 (V): C 174.602 174.602 175.685 -1.083 RESID 536 (V): CA 61.145 61.145 59.972 1.173 RESID 536 (V): CB 34.773 34.773 32.986 1.787 RESID 536 (V): H 8.828 8.828 8.919 -0.091 RESID 537 (T): N 125.255 125.255 124.090 1.165 RESID 537 (T): HA 5.396 5.396 4.904 0.492 RESID 537 (T): C 173.129 173.129 173.664 -0.535 RESID 537 (T): CA 61.611 61.611 62.477 -0.866 RESID 537 (T): CB 70.113 70.113 69.691 0.422 RESID 537 (T): H 8.914 8.914 8.937 -0.023 RESID 538 (V): N 126.696 126.696 126.597 0.099 RESID 538 (V): HA 4.534 4.534 4.655 -0.121 RESID 538 (V): C 175.565 175.565 174.373 1.192 RESID 538 (V): CA 60.879 60.879 61.153 -0.274 RESID 538 (V): CB 35.179 35.179 33.902 1.277 RESID 538 (V): H 8.585 8.585 8.902 -0.317 RESID 539 (Y): N 124.488 124.488 128.244 -3.756 RESID 539 (Y): HA 5.258 5.258 5.429 -0.171 RESID 539 (Y): C 174.309 174.309 174.497 -0.188 RESID 539 (Y): CA 57.266 57.266 56.562 0.704 RESID 539 (Y): CB 40.410 40.410 41.418 -1.008 RESID 539 (Y): H 9.111 9.111 8.889 0.222 RESID 540 (Y): N 125.848 125.848 126.502 -0.654 RESID 540 (Y): HA 5.026 5.026 5.626 -0.600 RESID 540 (Y): C 173.346 173.346 173.605 -0.259 RESID 540 (Y): CA 56.602 56.602 55.084 1.518 RESID 540 (Y): CB 42.958 42.958 43.032 -0.075 RESID 540 (Y): H 9.580 9.580 8.894 0.686 RESID 541 (K): N 131.489 131.489 127.549 3.940 RESID 541 (K): HA 3.452 3.452 3.803 -0.351 RESID 541 (K): C 172.904 172.904 174.611 -1.707 RESID 541 (K): CA 55.715 55.715 54.699 1.016 RESID 541 (K): CB 33.097 33.097 32.996 0.101 RESID 541 (K): H 8.406 8.406 8.163 0.243 RESID 542 (K): N 125.132 125.132 126.576 -1.444 RESID 542 (K): HA 3.938 3.938 3.900 0.038 RESID 542 (K): C 180.078 180.078 176.288 3.790 RESID 542 (K): CA 52.436 52.436 56.367 -3.931 RESID 542 (K): CB 31.605 31.605 33.100 -1.496 RESID 542 (K): H 7.515 7.515 7.528 -0.013 RESID 543 (G): N 112.724 112.724 113.217 -0.493 RESID 543 (G): C 174.151 174.151 173.183 0.968 RESID 543 (G): CA 46.290 46.290 44.626 1.664 RESID 543 (G): H 7.629 7.629 8.223 -0.594 RESID 544 (F): N 121.583 121.583 120.442 1.141 RESID 544 (F): HA 4.722 4.722 4.945 -0.223 RESID 544 (F): C 175.876 175.876 175.428 0.448 RESID 544 (F): CA 57.110 57.110 57.121 -0.011 RESID 544 (F): CB 38.391 38.391 40.477 -2.086 RESID 544 (F): H 8.557 8.557 8.795 -0.238 RESID 545 (N): N 117.559 117.559 117.003 0.556 RESID 545 (N): HA 4.464 4.464 4.845 -0.381 RESID 545 (N): C 176.289 176.289 174.864 1.425 RESID 545 (N): CA 56.420 56.420 53.677 2.743 RESID 545 (N): CB 39.263 39.263 40.003 -0.740 RESID 545 (N): H 8.561 8.561 8.491 0.070 RESID 546 (S): N 112.901 112.901 113.570 -0.669 RESID 546 (S): HA 4.862 4.862 4.685 0.177 RESID 546 (S): CA 53.586 53.586 57.107 -3.521 RESID 546 (S): CB 63.708 63.708 64.241 -0.533 RESID 547 (P): HA 4.593 4.593 4.630 -0.037 RESID 547 (P): C 175.806 175.806 175.701 0.105 RESID 547 (P): CA 62.521 62.521 62.268 0.253 RESID 547 (P): CB 32.663 32.663 32.332 0.331 RESID 548 (Y): N 122.230 122.230 120.012 2.218 RESID 548 (Y): HA 4.877 4.877 4.388 0.489 RESID 548 (Y): C 174.660 174.660 174.585 0.075 RESID 548 (Y): CA 56.660 56.660 58.341 -1.681 RESID 548 (Y): CB 40.462 40.462 41.837 -1.375 RESID 548 (Y): H 9.141 9.141 7.928 1.213 RESID 549 (I): N 118.425 118.425 118.719 -0.294 RESID 549 (I): HA 5.072 5.072 4.475 0.597 RESID 549 (I): C 171.422 171.422 173.099 -1.677 RESID 549 (I): CA 58.429 58.429 58.791 -0.362 RESID 549 (I): CB 41.756 41.756 41.373 0.383 RESID 550 (H): N 133.248 133.248 126.872 6.376 RESID 550 (H): HA 5.363 5.363 4.609 0.754 RESID 550 (H): C 174.988 174.988 173.142 1.846 RESID 550 (H): CA 53.915 53.915 53.932 -0.017 RESID 550 (H): CB 34.774 34.774 32.681 2.093 RESID 550 (H): H 8.956 8.956 8.249 0.707 RESID 551 (Y): N 121.831 121.831 123.335 -1.504 RESID 551 (Y): HA 6.183 6.183 5.305 0.878 RESID 551 (Y): C 173.934 173.934 173.560 0.374 RESID 551 (Y): CA 56.668 56.668 54.797 1.871 RESID 551 (Y): CB 42.718 42.718 41.282 1.436 RESID 551 (Y): H 8.204 8.204 8.135 0.069 RESID 552 (R): N 115.619 115.619 119.227 -3.608 RESID 552 (R): HA 4.762 4.762 4.589 0.173 RESID 552 (R): CA 52.480 52.480 52.345 0.135 RESID 552 (R): CB 32.038 32.038 32.922 -0.884 RESID 552 (R): H 8.674 8.674 8.912 -0.238 RESID 553 (P): HA 4.556 4.556 4.505 0.051 RESID 553 (P): C 176.736 176.736 177.290 -0.554 RESID 553 (P): CA 62.352 62.352 62.116 0.236 RESID 553 (P): CB 31.880 31.880 32.865 -0.985 RESID 554 (A): N 125.908 125.908 124.524 1.384 RESID 554 (A): HA 4.022 4.022 3.862 0.160 RESID 554 (A): C 179.217 179.217 179.141 0.076 RESID 554 (A): CA 54.085 54.085 54.612 -0.527 RESID 554 (A): CB 18.232 18.232 18.480 -0.248 RESID 554 (A): H 8.293 8.293 8.223 0.070 RESID 555 (G): N 111.766 111.766 104.647 7.119 RESID 555 (G): C 174.796 174.796 175.535 -0.739 RESID 555 (G): CA 45.641 45.641 45.090 0.551 RESID 555 (G): H 8.602 8.602 8.080 0.522 RESID 556 (G): N 109.512 109.512 108.364 1.148 RESID 556 (G): C 173.368 173.368 174.005 -0.637 RESID 556 (G): CA 44.206 44.206 44.721 -0.515 RESID 556 (G): H 8.494 8.494 8.402 0.092 RESID 557 (S): N 117.962 117.962 114.829 3.133 RESID 557 (S): HA 4.690 4.690 4.629 0.061 RESID 557 (S): C 173.656 173.656 172.909 0.747 RESID 557 (S): CA 57.492 57.492 56.474 1.018 RESID 557 (S): CB 64.803 64.803 65.197 -0.394 RESID 557 (S): H 8.681 8.681 7.384 1.297 RESID 558 (W): N 123.928 123.928 120.705 3.223 RESID 558 (W): HA 4.452 4.452 4.784 -0.332 RESID 558 (W): C 178.891 178.891 176.467 2.424 RESID 558 (W): CA 58.074 58.074 56.739 1.335 RESID 558 (W): CB 30.706 30.706 31.513 -0.807 RESID 558 (W): H 8.392 8.392 8.410 -0.018 RESID 559 (T): N 111.067 111.067 120.722 -9.655 RESID 559 (T): HA 4.037 4.037 4.313 -0.276 RESID 559 (T): C 174.782 174.782 174.987 -0.205 RESID 559 (T): CA 61.321 61.321 63.254 -1.933 RESID 559 (T): CB 70.561 70.561 69.814 0.747 RESID 559 (T): H 7.953 7.953 8.391 -0.438 RESID 560 (A): N 123.046 123.046 123.497 -0.451 RESID 560 (A): HA 4.451 4.451 4.106 0.345 RESID 560 (A): C 178.493 178.493 176.602 1.891 RESID 560 (A): CA 51.914 51.914 52.699 -0.785 RESID 560 (A): CB 17.999 17.999 18.674 -0.675 RESID 560 (A): H 8.437 8.437 8.375 0.062 RESID 561 (A): N 129.644 129.644 127.628 2.016 RESID 561 (A): HA 3.941 3.941 4.016 -0.075 RESID 561 (A): CA 51.756 51.756 49.611 2.145 RESID 561 (A): CB 16.150 16.150 18.504 -2.354 RESID 561 (A): H 8.828 8.828 8.167 0.661 RESID 562 (P): HA 3.898 3.898 4.255 -0.357 RESID 562 (P): C 173.280 173.280 176.796 -3.516 RESID 562 (P): CA 63.439 63.439 61.967 1.472 RESID 562 (P): CB 33.511 33.511 33.305 0.206 RESID 563 (G): N 112.224 112.224 111.082 1.142 RESID 563 (G): C 173.977 173.977 174.509 -0.532 RESID 563 (G): CA 43.949 43.949 46.457 -2.508 RESID 563 (G): H 8.763 8.763 7.908 0.855 RESID 564 (V): N 123.427 123.427 118.562 4.865 RESID 564 (V): HA 4.401 4.401 4.519 -0.118 RESID 564 (V): C 174.734 174.734 174.822 -0.088 RESID 564 (V): CA 60.888 60.888 59.655 1.233 RESID 564 (V): CB 34.901 34.901 35.749 -0.848 RESID 565 (K): N 128.212 128.212 124.059 4.153 RESID 565 (K): HA 3.109 3.109 3.606 -0.497 RESID 565 (K): C 176.437 176.437 175.808 0.629 RESID 565 (K): CA 57.187 57.187 55.355 1.833 RESID 565 (K): CB 32.414 32.414 32.019 0.395 RESID 565 (K): H 8.486 8.486 8.499 -0.013 RESID 566 (M): N 124.964 124.964 123.100 1.864 RESID 566 (M): HA 4.228 4.228 4.101 0.127 RESID 566 (M): C 175.652 175.652 175.928 -0.276 RESID 566 (M): CA 56.485 56.485 57.076 -0.591 RESID 566 (M): CB 35.011 35.011 32.553 2.458 RESID 566 (M): H 8.202 8.202 8.394 -0.192 RESID 567 (Q): N 121.561 121.561 123.358 -1.797 RESID 567 (Q): HA 4.437 4.437 4.449 -0.012 RESID 567 (Q): C 175.809 175.809 175.396 0.413 RESID 567 (Q): CA 54.822 54.822 54.804 0.018 RESID 567 (Q): CB 30.182 30.182 30.359 -0.177 RESID 567 (Q): H 8.489 8.489 8.179 0.310 RESID 568 (D): N 121.881 121.881 125.043 -3.162 RESID 568 (D): HA 4.783 4.783 4.444 0.339 RESID 568 (D): C 176.715 176.715 176.132 0.583 RESID 568 (D): CA 56.167 56.167 56.311 -0.144 RESID 568 (D): CB 40.239 40.239 41.435 -1.196 RESID 568 (D): H 8.780 8.780 8.756 0.024 RESID 569 (A): N 122.696 122.696 126.604 -3.908 RESID 569 (A): HA 4.352 4.352 4.201 0.151 RESID 569 (A): C 175.165 175.165 177.518 -2.353 RESID 569 (A): CA 50.493 50.493 51.779 -1.286 RESID 569 (A): CB 21.735 21.735 20.444 1.291 RESID 569 (A): H 8.463 8.463 8.450 0.013 RESID 570 (E): N 120.083 120.083 117.667 2.416 RESID 570 (E): HA 4.351 4.351 4.450 -0.099 RESID 570 (E): C 174.683 174.683 176.959 -2.276 RESID 570 (E): CA 57.525 57.525 56.609 0.916 RESID 570 (E): CB 27.231 27.231 30.492 -3.261 RESID 570 (E): H 10.398 10.398 8.624 1.774 RESID 571 (I): N 119.363 119.363 121.183 -1.820 RESID 571 (I): HA 4.379 4.379 4.136 0.243 RESID 571 (I): C 174.913 174.913 176.581 -1.668 RESID 571 (I): CA 58.820 58.820 62.266 -3.446 RESID 571 (I): CB 39.586 39.586 38.263 1.323 RESID 571 (I): H 6.526 6.526 8.023 -1.497 RESID 572 (S): N 121.258 121.258 116.302 4.956 RESID 572 (S): HA 4.352 4.352 4.488 -0.136 RESID 572 (S): C 175.617 175.617 174.073 1.544 RESID 572 (S): CA 60.125 60.125 58.473 1.652 RESID 572 (S): CB 63.063 63.063 63.584 -0.521 RESID 572 (S): H 8.618 8.618 7.907 0.711 RESID 573 (G): N 111.836 111.836 113.432 -1.596 RESID 573 (G): C 173.828 173.828 173.500 0.328 RESID 573 (G): CA 44.855 44.855 45.233 -0.378 RESID 573 (G): H 8.691 8.691 8.594 0.097 RESID 574 (Y): N 116.297 116.297 120.360 -4.063 RESID 574 (Y): HA 5.761 5.761 4.775 0.986 RESID 574 (Y): C 175.520 175.520 174.417 1.103 RESID 574 (Y): CA 56.519 56.519 56.217 0.302 RESID 574 (Y): CB 41.917 41.917 40.286 1.631 RESID 574 (Y): H 7.854 7.854 7.651 0.203 RESID 575 (A): N 126.117 126.117 123.522 2.595 RESID 575 (A): HA 5.407 5.407 5.181 0.226 RESID 575 (A): C 176.096 176.096 175.032 1.064 RESID 575 (A): CA 50.372 50.372 50.199 0.173 RESID 575 (A): CB 24.366 24.366 21.830 2.536 RESID 576 (K): HA 5.710 5.710 5.493 0.217 RESID 576 (K): C 173.794 173.794 174.795 -1.001 RESID 576 (K): CA 55.390 55.390 55.375 0.015 RESID 576 (K): CB 36.941 36.941 36.266 0.675 RESID 577 (I): N 120.000 120.000 121.406 -1.406 RESID 577 (I): HA 4.445 4.445 4.660 -0.215 RESID 577 (I): C 171.242 171.242 173.458 -2.216 RESID 577 (I): CA 60.380 60.380 59.786 0.594 RESID 577 (I): CB 42.316 42.316 42.332 -0.016 RESID 577 (I): H 8.041 8.041 9.063 -1.022 RESID 578 (T): N 122.357 122.357 121.114 1.243 RESID 578 (T): HA 5.344 5.344 5.610 -0.266 RESID 578 (T): C 173.601 173.601 174.072 -0.471 RESID 578 (T): CA 61.849 61.849 60.639 1.210 RESID 578 (T): CB 70.593 70.593 70.740 -0.147 RESID 578 (T): H 8.043 8.043 8.326 -0.283 RESID 579 (V): N 126.489 126.489 126.348 0.141 RESID 579 (V): HA 4.140 4.140 4.112 0.028 RESID 579 (V): C 174.015 174.015 174.263 -0.248 RESID 579 (V): CA 60.252 60.252 60.090 0.162 RESID 579 (V): CB 35.153 35.153 34.875 0.278 RESID 579 (V): H 9.349 9.349 8.533 0.816 RESID 580 (D): N 126.891 126.891 127.233 -0.342 RESID 580 (D): HA 4.867 4.867 4.992 -0.125 RESID 580 (D): C 176.752 176.752 175.915 0.837 RESID 580 (D): CA 53.526 53.526 53.883 -0.357 RESID 580 (D): CB 41.816 41.816 41.332 0.484 RESID 580 (D): H 8.616 8.616 8.617 -0.001 RESID 581 (I): N 118.893 118.893 117.805 1.088 RESID 581 (I): HA 4.588 4.588 4.645 -0.057 RESID 581 (I): C 176.717 176.717 176.487 0.230 RESID 581 (I): CA 60.101 60.101 59.578 0.523 RESID 581 (I): CB 38.055 38.055 38.612 -0.557 RESID 581 (I): H 8.627 8.627 8.152 0.475 RESID 582 (G): N 114.728 114.728 111.126 3.602 RESID 582 (G): C 174.442 174.442 175.191 -0.749 RESID 582 (G): CA 47.605 47.605 47.040 0.565 RESID 582 (G): H 9.075 9.075 8.816 0.259 RESID 583 (S): N 120.404 120.404 115.020 5.384 RESID 583 (S): HA 4.549 4.549 4.541 0.008 RESID 583 (S): C 175.149 175.149 172.568 2.581 RESID 583 (S): CA 58.133 58.133 57.783 0.350 RESID 583 (S): CB 63.647 63.647 63.657 -0.010 RESID 583 (S): H 8.812 8.812 7.727 1.085 RESID 584 (A): N 125.527 125.527 122.226 3.301 RESID 584 (A): HA 4.417 4.417 4.830 -0.413 RESID 584 (A): C 175.867 175.867 175.276 0.591 RESID 584 (A): CA 52.367 52.367 51.803 0.563 RESID 584 (A): CB 20.064 20.064 21.137 -1.073 RESID 584 (A): H 7.820 7.820 7.798 0.022 RESID 585 (S): N 109.786 109.786 113.779 -3.993 RESID 585 (S): HA 4.564 4.564 4.568 -0.004 RESID 585 (S): C 173.978 173.978 173.651 0.327 RESID 585 (S): CA 58.220 58.220 58.488 -0.268 RESID 585 (S): CB 64.962 64.962 64.472 0.490 RESID 585 (S): H 8.785 8.785 8.552 0.233 RESID 586 (Q): N 116.690 116.690 119.379 -2.689 RESID 586 (Q): HA 5.148 5.148 4.767 0.381 RESID 586 (Q): C 172.923 172.923 173.145 -0.222 RESID 586 (Q): CA 53.996 53.996 55.343 -1.347 RESID 586 (Q): CB 34.540 34.540 33.017 1.523 RESID 586 (Q): H 7.144 7.144 7.611 -0.467 RESID 587 (L): N 123.011 123.011 123.700 -0.689 RESID 587 (L): HA 4.668 4.668 5.026 -0.358 RESID 587 (L): C 173.426 173.426 174.501 -1.075 RESID 587 (L): CA 53.378 53.378 54.228 -0.850 RESID 587 (L): CB 47.658 47.658 46.191 1.467 RESID 587 (L): H 9.226 9.226 9.168 0.058 RESID 588 (E): N 129.185 129.185 125.349 3.836 RESID 588 (E): HA 5.309 5.309 4.879 0.430 RESID 588 (E): C 175.409 175.409 174.699 0.710 RESID 588 (E): CA 54.650 54.650 54.156 0.494 RESID 588 (E): CB 32.048 32.048 31.450 0.599 RESID 588 (E): H 8.830 8.830 8.786 0.044 RESID 589 (A): N 126.011 126.011 124.680 1.331 RESID 589 (A): HA 5.903 5.903 4.966 0.937 RESID 589 (A): C 174.861 174.861 175.559 -0.698 RESID 589 (A): CA 51.147 51.147 51.131 0.016 RESID 589 (A): CB 24.857 24.857 22.438 2.419 RESID 589 (A): H 9.748 9.748 8.478 1.270 RESID 590 (A): N 120.783 120.783 124.795 -4.012 RESID 590 (A): HA 4.817 4.817 5.092 -0.275 RESID 590 (A): C 174.731 174.731 175.252 -0.521 RESID 590 (A): CA 51.128 51.128 50.461 0.667 RESID 590 (A): CB 23.100 23.100 22.497 0.603 RESID 590 (A): H 9.392 9.392 8.893 0.499 RESID 591 (F): N 116.572 116.572 117.954 -1.382 RESID 591 (F): HA 6.007 6.007 4.821 1.186 RESID 591 (F): C 175.059 175.059 174.219 0.840 RESID 591 (F): CA 56.456 56.456 56.633 -0.177 RESID 591 (F): CB 43.323 43.323 42.508 0.815 RESID 591 (F): H 8.394 8.394 8.963 -0.569 RESID 592 (N): N 116.166 116.166 120.571 -4.405 RESID 592 (N): HA 5.164 5.164 5.429 -0.265 RESID 592 (N): C 172.073 172.073 175.273 -3.200 RESID 592 (N): CA 53.727 53.727 51.419 2.308 RESID 592 (N): CB 41.232 41.232 40.861 0.371 RESID 592 (N): H 9.117 9.117 8.540 0.577 RESID 593 (D): N 118.039 118.039 121.398 -3.359 RESID 593 (D): HA 4.219 4.219 4.034 0.185 RESID 593 (D): C 177.248 177.248 177.432 -0.184 RESID 593 (D): CA 52.251 52.251 56.368 -4.117 RESID 593 (D): CB 40.722 40.722 40.813 -0.091 RESID 593 (D): H 7.558 7.558 8.316 -0.758 RESID 594 (G): N 110.622 110.622 103.834 6.788 RESID 594 (G): C 173.126 173.126 173.203 -0.077 RESID 594 (G): CA 45.529 45.529 44.647 0.882 RESID 594 (G): H 8.742 8.742 7.770 0.972 RESID 595 (N): N 120.863 120.863 117.520 3.343 RESID 595 (N): HA 4.757 4.757 4.589 0.168 RESID 595 (N): C 174.434 174.434 174.106 0.328 RESID 595 (N): CA 52.167 52.167 53.777 -1.610 RESID 595 (N): CB 39.388 39.388 38.408 0.980 RESID 595 (N): H 8.424 8.424 7.639 0.785 RESID 596 (N): N 113.308 113.308 118.734 -5.426 RESID 596 (N): HA 4.230 4.230 4.694 -0.464 RESID 596 (N): C 173.796 173.796 173.994 -0.198 RESID 596 (N): CA 54.425 54.425 54.096 0.329 RESID 596 (N): CB 38.153 38.153 38.959 -0.806 RESID 596 (N): H 8.744 8.744 8.908 -0.164 RESID 597 (N): N 118.418 118.418 119.172 -0.754 RESID 597 (N): HA 5.118 5.118 5.076 0.042 RESID 597 (N): C 173.474 173.474 173.391 0.083 RESID 597 (N): CA 53.138 53.138 53.084 0.054 RESID 597 (N): CB 38.622 38.622 39.607 -0.985 RESID 597 (N): H 8.032 8.032 8.345 -0.312 RESID 598 (W): N 120.990 120.990 122.781 -1.791 RESID 598 (W): HA 4.856 4.856 5.123 -0.267 RESID 598 (W): C 176.220 176.220 176.421 -0.201 RESID 598 (W): CA 57.233 57.233 56.266 0.967 RESID 598 (W): CB 32.219 32.219 30.634 1.585 RESID 598 (W): H 8.842 8.842 8.588 0.254 RESID 599 (D): N 122.210 122.210 122.823 -0.613 RESID 599 (D): HA 5.247 5.247 4.975 0.272 RESID 599 (D): CA 53.246 53.246 53.092 0.154 RESID 599 (D): CB 41.898 41.898 41.625 0.273 RESID 599 (D): H 9.831 9.831 8.909 0.922 RESID 600 (S): N 117.252 117.252 115.213 2.039 RESID 600 (S): HA 5.141 5.141 4.575 0.566 RESID 600 (S): CA 55.907 55.907 57.574 -1.667 RESID 600 (S): H 9.328 9.328 8.272 1.056 RESID 601 (N): N 123.197 123.197 120.134 3.063 RESID 601 (N): HA 4.429 4.429 4.400 0.029 RESID 601 (N): C 176.895 176.895 175.219 1.676 RESID 601 (N): CA 53.093 53.093 54.619 -1.526 RESID 601 (N): CB 39.150 39.150 37.853 1.297 RESID 601 (N): H 8.715 8.715 8.526 0.189 RESID 602 (N): N 116.099 116.099 112.981 3.118 RESID 602 (N): HA 4.444 4.444 4.437 0.007 RESID 602 (N): C 176.304 176.304 174.556 1.748 RESID 602 (N): CA 54.465 54.465 55.747 -1.282 RESID 602 (N): CB 37.277 37.277 37.911 -0.634 RESID 602 (N): H 9.184 9.184 8.843 0.341 RESID 603 (T): N 110.445 110.445 115.709 -5.264 RESID 603 (T): HA 3.835 3.835 4.416 -0.581 RESID 603 (T): C 173.186 173.186 173.267 -0.081 RESID 603 (T): CA 65.006 65.006 61.536 3.470 RESID 603 (T): CB 69.653 69.653 71.474 -1.821 RESID 603 (T): H 7.829 7.829 8.068 -0.239 RESID 604 (K): N 121.909 121.909 121.719 0.190 RESID 604 (K): HA 4.137 4.137 4.001 0.136 RESID 604 (K): C 177.262 177.262 175.154 2.108 RESID 604 (K): CA 57.767 57.767 56.941 0.826 RESID 604 (K): CB 32.376 32.376 31.400 0.976 RESID 604 (K): H 7.714 7.714 8.498 -0.784 RESID 605 (N): N 108.823 108.823 116.862 -8.039 RESID 605 (N): HA 3.940 3.940 4.393 -0.453 RESID 605 (N): C 171.742 171.742 175.076 -3.334 RESID 605 (N): CA 54.159 54.159 53.787 0.372 RESID 605 (N): CB 39.027 39.027 39.009 0.018 RESID 605 (N): H 8.274 8.274 8.077 0.197 RESID 606 (Y): N 117.628 117.628 116.694 0.934 RESID 606 (Y): HA 4.827 4.827 4.522 0.305 RESID 606 (Y): C 174.468 174.468 174.114 0.354 RESID 606 (Y): CA 57.569 57.569 56.976 0.593 RESID 606 (Y): CB 41.555 41.555 40.676 0.879 RESID 606 (Y): H 9.055 9.055 8.418 0.637 RESID 607 (L): N 121.811 121.811 118.515 3.296 RESID 607 (L): HA 5.303 5.303 4.360 0.943 RESID 607 (L): C 175.673 175.673 174.614 1.059 RESID 607 (L): CA 53.244 53.244 53.856 -0.612 RESID 607 (L): CB 43.971 43.971 42.224 1.747 RESID 607 (L): H 7.983 7.983 8.096 -0.113 RESID 608 (F): N 121.390 121.390 121.777 -0.387 RESID 608 (F): HA 4.827 4.827 4.892 -0.065 RESID 608 (F): C 175.786 175.786 174.905 0.881 RESID 608 (F): CA 56.851 56.851 56.611 0.240 RESID 608 (F): CB 42.563 42.563 42.308 0.255 RESID 608 (F): H 9.240 9.240 8.476 0.764 RESID 609 (S): N 117.589 117.589 116.038 1.551 RESID 609 (S): HA 4.979 4.979 4.761 0.218 RESID 609 (S): C 173.269 173.269 174.058 -0.789 RESID 609 (S): CA 57.811 57.811 55.764 2.047 RESID 609 (S): CB 64.856 64.856 64.924 -0.068 RESID 609 (S): H 8.948 8.948 8.625 0.323 RESID 610 (T): N 112.845 112.845 114.518 -1.673 RESID 610 (T): HA 3.871 3.871 4.041 -0.170 RESID 610 (T): C 174.439 174.439 175.294 -0.855 RESID 610 (T): CA 64.353 64.353 63.614 0.739 RESID 610 (T): CB 69.421 69.421 69.193 0.228 RESID 611 (G): N 112.157 112.157 111.644 0.513 RESID 611 (G): C 174.430 174.430 172.576 1.854 RESID 611 (G): CA 43.866 43.866 44.719 -0.853 RESID 611 (G): H 8.468 8.468 8.008 0.460 RESID 612 (T): N 120.992 120.992 120.148 0.844 RESID 612 (T): HA 5.483 5.483 4.997 0.486 RESID 612 (T): C 174.819 174.819 173.817 1.002 RESID 612 (T): CA 62.563 62.563 61.716 0.847 RESID 612 (T): CB 70.093 70.093 71.032 -0.939 RESID 612 (T): H 8.736 8.736 8.248 0.488 RESID 613 (S): N 122.602 122.602 121.628 0.974 RESID 613 (S): HA 5.489 5.489 4.954 0.535 RESID 613 (S): C 172.064 172.064 172.945 -0.881 RESID 613 (S): CA 58.813 58.813 57.586 1.227 RESID 613 (S): CB 67.694 67.694 67.127 0.567 RESID 613 (S): H 9.051 9.051 9.105 -0.054 RESID 614 (T): N 117.759 117.759 118.559 -0.800 RESID 614 (T): HA 5.256 5.256 5.121 0.135 RESID 614 (T): C 173.632 173.632 173.032 0.600 RESID 614 (T): CA 62.724 62.724 61.966 0.758 RESID 614 (T): CB 70.908 70.908 70.575 0.333 RESID 614 (T): H 9.523 9.523 8.718 0.805 RESID 615 (Y): N 131.519 131.519 130.068 1.451 RESID 615 (Y): HA 5.213 5.213 4.684 0.529 RESID 615 (Y): C 172.999 172.999 173.905 -0.906 RESID 615 (Y): CA 57.163 57.163 56.724 0.439 RESID 615 (Y): CB 41.569 41.569 40.411 1.158 RESID 615 (Y): H 10.029 10.029 9.461 0.568 RESID 616 (T): N 124.674 124.674 124.655 0.019 RESID 616 (T): HA 4.370 4.370 4.602 -0.232 RESID 616 (T): CA 58.725 58.725 59.670 -0.945 RESID 616 (T): CB 70.070 70.070 69.406 0.664 RESID 616 (T): H 8.027 8.027 8.790 -0.763 RESID 617 (P): HA 4.092 4.092 4.264 -0.172 RESID 617 (P): C 177.011 177.011 176.056 0.955 RESID 617 (P): CA 62.887 62.887 62.151 0.736 RESID 617 (P): CB 32.324 32.324 32.543 -0.219 RESID 618 (G): N 108.881 108.881 108.055 0.826 RESID 618 (G): C 173.673 173.673 173.453 0.220 RESID 618 (G): CA 43.996 43.996 43.664 0.332 RESID 618 (G): H 8.261 8.261 8.048 0.213 RESID 619 (S): N 114.743 114.743 114.963 -0.220 RESID 619 (S): HA 4.537 4.537 4.525 0.012 RESID 619 (S): C 175.706 175.706 174.317 1.389 RESID 619 (S): CA 57.617 57.617 57.590 0.027 RESID 619 (S): CB 64.294 64.294 64.256 0.038 RESID 619 (S): H 8.380 8.380 8.297 0.083 RESID 620 (N): N 121.360 121.360 122.860 -1.500 RESID 620 (N): HA 4.412 4.412 4.591 -0.179 RESID 620 (N): C 175.289 175.289 175.041 0.248 RESID 620 (N): CA 54.353 54.353 53.505 0.848 RESID 620 (N): CB 37.733 37.733 38.144 -0.411 RESID 620 (N): H 9.296 9.296 8.676 0.620 RESID 621 (G): N 105.883 105.883 104.620 1.263 RESID 621 (G): C 174.510 174.510 173.354 1.156 RESID 621 (G): CA 45.229 45.229 45.821 -0.592 RESID 621 (G): H 8.528 8.528 8.486 0.042 RESID 622 (A): N 123.803 123.803 121.766 2.037 RESID 622 (A): HA 4.416 4.416 4.510 -0.094 RESID 622 (A): C 176.820 176.820 176.233 0.587 RESID 622 (A): CA 51.851 51.851 50.716 1.135 RESID 622 (A): CB 19.804 19.804 20.235 -0.431 RESID 622 (A): H 7.486 7.486 7.901 -0.415 RESID 623 (A): N 123.284 123.284 127.173 -3.889 RESID 623 (A): HA 4.590 4.590 4.226 0.364 RESID 623 (A): C 178.770 178.770 178.121 0.649 RESID 623 (A): CA 52.627 52.627 52.898 -0.271 RESID 623 (A): CB 20.087 20.087 19.668 0.419 RESID 623 (A): H 8.397 8.397 8.495 -0.098 RESID 624 (G): N 108.970 108.970 107.788 1.182 RESID 624 (G): C 173.156 173.156 173.744 -0.588 RESID 624 (G): CA 44.857 44.857 44.462 0.395 RESID 624 (G): H 8.438 8.438 8.542 -0.104 RESID 625 (T): N 108.929 108.929 111.115 -2.186 RESID 625 (T): HA 4.603 4.603 4.490 0.113 RESID 625 (T): C 172.765 172.765 172.436 0.329 RESID 625 (T): CA 60.350 60.350 60.762 -0.412 RESID 625 (T): CB 72.295 72.295 71.236 1.059 RESID 625 (T): H 7.833 7.833 8.200 -0.367 RESID 626 (I): N 123.623 123.623 119.585 4.038 RESID 626 (I): HA 4.817 4.817 5.224 -0.407 RESID 626 (I): C 175.596 175.596 175.292 0.304 RESID 626 (I): CA 61.049 61.049 59.359 1.690 RESID 626 (I): CB 41.178 41.178 40.160 1.018 RESID 626 (I): H 8.594 8.594 8.245 0.349 RESID 627 (R): N 127.431 127.431 126.558 0.873 RESID 627 (R): HA 4.935 4.935 4.683 0.252 RESID 627 (R): C 175.183 175.183 175.279 -0.096 RESID 627 (R): CA 53.768 53.768 54.076 -0.308 RESID 627 (R): CB 33.776 33.776 33.134 0.642 RESID 627 (R): H 8.979 8.979 9.033 -0.054 RESID 628 (T): N 118.452 118.452 119.762 -1.310 RESID 628 (T): HA 4.410 4.410 4.428 -0.018 RESID 628 (T): C 174.845 174.845 174.887 -0.042 RESID 628 (T): CA 63.962 63.962 62.272 1.690 RESID 628 (T): CB 69.488 69.488 69.224 0.264 RESID 628 (T): H 8.697 8.697 8.463 0.234 RESID 629 (G): N 114.137 114.137 109.421 4.716 RESID 629 (G): C 171.903 171.903 173.195 -1.292 RESID 629 (G): CA 43.747 43.747 44.298 -0.551 RESID 629 (G): H 8.626 8.626 8.038 0.588 RESID 630 (A): N 120.627 120.627 126.176 -5.549 RESID 630 (A): HA 3.692 3.692 4.119 -0.427 RESID 630 (A): CA 49.428 49.428 51.144 -1.716 RESID 630 (A): CB 18.071 18.071 18.637 -0.566 RESID 630 (A): H 7.980 7.980 8.303 -0.323 RESID 631 (P): HA 4.125 4.125 4.532 -0.407 RESID 631 (P): C 175.721 175.721 176.243 -0.522 RESID 631 (P): CA 62.940 62.940 62.519 0.421 RESID 631 (P): CB 31.745 31.745 32.640 -0.895 RESID 632 (S): N 113.689 113.689 115.353 -1.664 RESID 632 (S): HA 4.295 4.295 4.438 -0.143 RESID 632 (S): C 173.816 173.816 173.596 0.220 RESID 632 (S): CA 57.689 57.689 58.440 -0.751 RESID 632 (S): CB 64.133 64.133 63.560 0.573 RESID 632 (S): H 7.969 7.969 8.157 -0.188 N HA C CA CB H RESID 532 (T): -0.418 0.221 0.106 -1.446 0.066 0.071 RESID 533 (T): 3.023 0.017 0.233 -1.964 -0.369 -0.377 RESID 534 (N): 2.366 -0.147 0.711 -0.068 -1.477 0.820 RESID 535 (K): 0.477 0.335 1.171 -0.743 -0.103 0.068 RESID 536 (V): 0.670 0.147 -1.083 1.173 1.787 -0.091 RESID 537 (T): 1.165 0.492 -0.535 -0.866 0.422 -0.023 RESID 538 (V): 0.099 -0.121 1.192 -0.274 1.277 -0.317 RESID 539 (Y): -3.756 -0.171 -0.188 0.704 -1.008 0.222 RESID 540 (Y): -0.654 -0.600 -0.259 1.518 -0.075 0.686 RESID 541 (K): 3.940 -0.351 -1.707 1.016 0.101 0.243 RESID 542 (K): -1.444 0.038 3.790 -3.931 -1.496 -0.013 RESID 543 (G): -0.493 ----- 0.968 1.664 ----- -0.594 RESID 544 (F): 1.141 -0.223 0.448 -0.011 -2.086 -0.238 RESID 545 (N): 0.556 -0.381 1.425 2.743 -0.740 0.070 RESID 546 (S): -0.669 0.177 ----- -3.521 -0.533 ----- RESID 547 (P): ----- -0.037 0.105 0.253 0.331 ----- RESID 548 (Y): 2.218 0.489 0.075 -1.681 -1.375 1.213 RESID 549 (I): -0.294 0.597 -1.677 -0.362 0.383 ----- RESID 550 (H): 6.376 0.754 1.846 -0.017 2.093 0.707 RESID 551 (Y): -1.504 0.878 0.374 1.871 1.436 0.069 RESID 552 (R): -3.608 0.173 ----- 0.135 -0.884 -0.238 RESID 553 (P): ----- 0.051 -0.554 0.236 -0.985 ----- RESID 554 (A): 1.384 0.160 0.076 -0.527 -0.248 0.070 RESID 555 (G): 7.119 ----- -0.739 0.551 ----- 0.522 RESID 556 (G): 1.148 ----- -0.637 -0.515 ----- 0.092 RESID 557 (S): 3.133 0.061 0.747 1.018 -0.394 1.297 RESID 558 (W): 3.223 -0.332 2.424 1.335 -0.807 -0.018 RESID 559 (T): -9.655 -0.276 -0.205 -1.933 0.747 -0.438 RESID 560 (A): -0.451 0.345 1.891 -0.785 -0.675 0.062 RESID 561 (A): 2.016 -0.075 ----- 2.145 -2.354 0.661 RESID 562 (P): ----- -0.357 -3.516 1.472 0.206 ----- RESID 563 (G): 1.142 ----- -0.532 -2.508 ----- 0.855 RESID 564 (V): 4.865 -0.118 -0.088 1.233 -0.848 ----- RESID 565 (K): 4.153 -0.497 0.629 1.833 0.395 -0.013 RESID 566 (M): 1.864 0.127 -0.276 -0.591 2.458 -0.192 RESID 567 (Q): -1.797 -0.012 0.413 0.018 -0.177 0.310 RESID 568 (D): -3.162 0.339 0.583 -0.144 -1.196 0.024 RESID 569 (A): -3.908 0.151 -2.353 -1.286 1.291 0.013 RESID 570 (E): 2.416 -0.099 -2.276 0.916 -3.261 1.774 RESID 571 (I): -1.820 0.243 -1.668 -3.446 1.323 -1.497 RESID 572 (S): 4.956 -0.136 1.544 1.652 -0.521 0.711 RESID 573 (G): -1.596 ----- 0.328 -0.378 ----- 0.097 RESID 574 (Y): -4.063 0.986 1.103 0.302 1.631 0.203 RESID 575 (A): 2.595 0.226 1.064 0.173 2.536 ----- RESID 576 (K): ----- 0.217 -1.001 0.015 0.675 ----- RESID 577 (I): -1.406 -0.215 -2.216 0.594 -0.016 -1.022 RESID 578 (T): 1.243 -0.266 -0.471 1.210 -0.147 -0.283 RESID 579 (V): 0.141 0.028 -0.248 0.162 0.278 0.816 RESID 580 (D): -0.342 -0.125 0.837 -0.357 0.484 -0.001 RESID 581 (I): 1.088 -0.057 0.230 0.523 -0.557 0.475 RESID 582 (G): 3.602 ----- -0.749 0.565 ----- 0.259 RESID 583 (S): 5.384 0.008 2.581 0.350 -0.010 1.085 RESID 584 (A): 3.301 -0.413 0.591 0.563 -1.073 0.022 RESID 585 (S): -3.993 -0.004 0.327 -0.268 0.490 0.233 RESID 586 (Q): -2.689 0.381 -0.222 -1.347 1.523 -0.467 RESID 587 (L): -0.689 -0.358 -1.075 -0.850 1.467 0.058 RESID 588 (E): 3.836 0.430 0.710 0.494 0.599 0.044 RESID 589 (A): 1.331 0.937 -0.698 0.016 2.419 1.270 RESID 590 (A): -4.012 -0.275 -0.521 0.667 0.603 0.499 RESID 591 (F): -1.382 1.186 0.840 -0.177 0.815 -0.569 RESID 592 (N): -4.405 -0.265 -3.200 2.308 0.371 0.577 RESID 593 (D): -3.359 0.185 -0.184 -4.117 -0.091 -0.758 RESID 594 (G): 6.788 ----- -0.077 0.882 ----- 0.972 RESID 595 (N): 3.343 0.168 0.328 -1.610 0.980 0.785 RESID 596 (N): -5.426 -0.464 -0.198 0.329 -0.806 -0.164 RESID 597 (N): -0.754 0.042 0.083 0.054 -0.985 -0.312 RESID 598 (W): -1.791 -0.267 -0.201 0.967 1.585 0.254 RESID 599 (D): -0.613 0.272 ----- 0.154 0.273 0.922 RESID 600 (S): 2.039 0.566 ----- -1.667 ----- 1.056 RESID 601 (N): 3.063 0.029 1.676 -1.526 1.297 0.189 RESID 602 (N): 3.118 0.007 1.748 -1.282 -0.634 0.341 RESID 603 (T): -5.264 -0.581 -0.081 3.470 -1.821 -0.239 RESID 604 (K): 0.190 0.136 2.108 0.826 0.976 -0.784 RESID 605 (N): -8.039 -0.453 -3.334 0.372 0.018 0.197 RESID 606 (Y): 0.934 0.305 0.354 0.593 0.879 0.637 RESID 607 (L): 3.296 0.943 1.059 -0.612 1.747 -0.113 RESID 608 (F): -0.387 -0.065 0.881 0.240 0.255 0.764 RESID 609 (S): 1.551 0.218 -0.789 2.047 -0.068 0.323 RESID 610 (T): -1.673 -0.170 -0.855 0.739 0.228 ----- RESID 611 (G): 0.513 ----- 1.854 -0.853 ----- 0.460 RESID 612 (T): 0.844 0.486 1.002 0.847 -0.939 0.488 RESID 613 (S): 0.974 0.535 -0.881 1.227 0.567 -0.054 RESID 614 (T): -0.800 0.135 0.600 0.758 0.333 0.805 RESID 615 (Y): 1.451 0.529 -0.906 0.439 1.158 0.568 RESID 616 (T): 0.019 -0.232 ----- -0.945 0.664 -0.763 RESID 617 (P): ----- -0.172 0.955 0.736 -0.219 ----- RESID 618 (G): 0.826 ----- 0.220 0.332 ----- 0.213 RESID 619 (S): -0.220 0.012 1.389 0.027 0.038 0.083 RESID 620 (N): -1.500 -0.179 0.248 0.848 -0.411 0.620 RESID 621 (G): 1.263 ----- 1.156 -0.592 ----- 0.042 RESID 622 (A): 2.037 -0.094 0.587 1.135 -0.431 -0.415 RESID 623 (A): -3.889 0.364 0.649 -0.271 0.419 -0.098 RESID 624 (G): 1.182 ----- -0.588 0.395 ----- -0.104 RESID 625 (T): -2.186 0.113 0.329 -0.412 1.059 -0.367 RESID 626 (I): 4.038 -0.407 0.304 1.690 1.018 0.349 RESID 627 (R): 0.873 0.252 -0.096 -0.308 0.642 -0.054 RESID 628 (T): -1.310 -0.018 -0.042 1.690 0.264 0.234 RESID 629 (G): 4.716 ----- -1.292 -0.551 ----- 0.588 RESID 630 (A): -5.549 -0.427 ----- -1.716 -0.566 -0.323 RESID 631 (P): ----- -0.407 -0.522 0.421 -0.895 ----- RESID 632 (S): -1.664 -0.143 0.220 -0.751 0.573 -0.188 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 95 Average Difference: -0.236 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 113 Average Difference: -0.072 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 95 Average Difference: -0.077 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 102 Average Difference: -0.058 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 88 Average Difference: -0.135 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 90 Average Difference: -0.177 +/- 0.543 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.736 0.573 RESID 531 (G): CA 45.176 45.176 44.768 0.408 RESID 532 (T): N 113.802 113.802 114.083 -0.281 RESID 532 (T): HA 4.429 4.429 3.941 0.488 RESID 532 (T): C 174.430 174.430 173.625 0.805 RESID 532 (T): CA 61.577 61.577 63.412 -1.835 RESID 532 (T): CB 69.849 69.849 69.282 0.567 RESID 532 (T): H 8.140 8.140 8.019 0.121 RESID 533 (T): N 115.407 115.407 115.384 0.023 RESID 533 (T): HA 4.350 4.350 4.499 -0.149 RESID 533 (T): C 173.831 173.831 172.628 1.203 RESID 533 (T): CA 60.266 60.266 62.389 -2.123 RESID 533 (T): CB 69.788 69.788 69.629 0.159 RESID 533 (T): H 8.019 8.019 8.397 -0.378 RESID 534 (N): N 121.822 121.822 123.529 -1.707 RESID 534 (N): HA 4.836 4.836 5.236 -0.400 RESID 534 (N): C 174.057 174.057 173.960 0.097 RESID 534 (N): CA 52.686 52.686 51.574 1.112 RESID 534 (N): CB 39.156 39.156 40.656 -1.500 RESID 534 (N): H 8.863 8.863 8.531 0.332 RESID 535 (K): N 119.369 119.369 117.079 2.290 RESID 535 (K): HA 5.185 5.185 4.936 0.249 RESID 535 (K): C 175.924 175.924 174.903 1.021 RESID 535 (K): CA 54.531 54.531 55.067 -0.536 RESID 535 (K): CB 36.016 36.016 36.250 -0.234 RESID 535 (K): H 8.347 8.347 8.187 0.160 RESID 536 (V): N 123.112 123.112 118.745 4.367 RESID 536 (V): HA 4.573 4.573 4.544 0.029 RESID 536 (V): C 174.602 174.602 174.995 -0.393 RESID 536 (V): CA 61.145 61.145 60.376 0.769 RESID 536 (V): CB 34.773 34.773 32.507 2.266 RESID 536 (V): H 8.828 8.828 9.074 -0.246 RESID 537 (T): N 125.255 125.255 125.283 -0.028 RESID 537 (T): HA 5.396 5.396 5.354 0.042 RESID 537 (T): C 173.129 173.129 173.957 -0.828 RESID 537 (T): CA 61.611 61.611 61.661 -0.050 RESID 537 (T): CB 70.113 70.113 69.775 0.338 RESID 537 (T): H 8.914 8.914 8.344 0.570 RESID 538 (V): N 126.696 126.696 126.334 0.362 RESID 538 (V): HA 4.534 4.534 4.960 -0.426 RESID 538 (V): C 175.565 175.565 174.339 1.226 RESID 538 (V): CA 60.879 60.879 61.084 -0.205 RESID 538 (V): CB 35.179 35.179 34.931 0.248 RESID 538 (V): H 8.585 8.585 8.843 -0.258 RESID 539 (Y): N 124.488 124.488 126.666 -2.178 RESID 539 (Y): HA 5.258 5.258 5.332 -0.074 RESID 539 (Y): C 174.309 174.309 174.613 -0.304 RESID 539 (Y): CA 57.266 57.266 56.548 0.718 RESID 539 (Y): CB 40.410 40.410 41.191 -0.782 RESID 539 (Y): H 9.111 9.111 9.373 -0.262 RESID 540 (Y): N 125.848 125.848 124.779 1.069 RESID 540 (Y): HA 5.026 5.026 5.257 -0.231 RESID 540 (Y): C 173.346 173.346 173.656 -0.310 RESID 540 (Y): CA 56.602 56.602 54.390 2.212 RESID 540 (Y): CB 42.958 42.958 42.264 0.694 RESID 540 (Y): H 9.580 9.580 9.022 0.558 RESID 541 (K): N 131.489 131.489 127.521 3.968 RESID 541 (K): HA 3.452 3.452 3.443 0.009 RESID 541 (K): C 172.904 172.904 174.311 -1.407 RESID 541 (K): CA 55.715 55.715 54.431 1.284 RESID 541 (K): CB 33.097 33.097 32.938 0.159 RESID 541 (K): H 8.406 8.406 7.731 0.675 RESID 542 (K): N 125.132 125.132 126.570 -1.438 RESID 542 (K): HA 3.938 3.938 3.728 0.210 RESID 542 (K): C 180.078 180.078 175.906 4.172 RESID 542 (K): CA 52.436 52.436 55.910 -3.474 RESID 542 (K): CB 31.605 31.605 32.804 -1.200 RESID 542 (K): H 7.515 7.515 7.496 0.019 RESID 543 (G): N 112.724 112.724 112.882 -0.158 RESID 543 (G): C 174.151 174.151 172.821 1.330 RESID 543 (G): CA 46.290 46.290 44.441 1.849 RESID 543 (G): H 7.629 7.629 8.081 -0.452 RESID 544 (F): N 121.583 121.583 120.177 1.406 RESID 544 (F): HA 4.722 4.722 4.927 -0.205 RESID 544 (F): C 175.876 175.876 175.359 0.517 RESID 544 (F): CA 57.110 57.110 56.865 0.245 RESID 544 (F): CB 38.391 38.391 40.688 -2.297 RESID 544 (F): H 8.557 8.557 8.770 -0.213 RESID 545 (N): N 117.559 117.559 116.723 0.836 RESID 545 (N): HA 4.464 4.464 4.758 -0.294 RESID 545 (N): C 176.289 176.289 175.367 0.922 RESID 545 (N): CA 56.420 56.420 53.893 2.527 RESID 545 (N): CB 39.263 39.263 39.661 -0.398 RESID 545 (N): H 8.561 8.561 8.514 0.047 RESID 546 (S): N 112.901 112.901 115.984 -3.083 RESID 546 (S): HA 4.862 4.862 4.866 -0.004 RESID 546 (S): CA 53.586 53.586 56.029 -2.443 RESID 546 (S): CB 63.708 63.708 64.141 -0.433 RESID 547 (P): HA 4.593 4.593 4.506 0.087 RESID 547 (P): C 175.806 175.806 175.357 0.449 RESID 547 (P): CA 62.521 62.521 62.419 0.102 RESID 547 (P): CB 32.663 32.663 32.606 0.057 RESID 548 (Y): N 122.230 122.230 120.589 1.641 RESID 548 (Y): HA 4.877 4.877 4.641 0.236 RESID 548 (Y): C 174.660 174.660 174.244 0.416 RESID 548 (Y): CA 56.660 56.660 57.623 -0.963 RESID 548 (Y): CB 40.462 40.462 43.314 -2.852 RESID 548 (Y): H 9.141 9.141 8.180 0.961 RESID 549 (I): N 118.425 118.425 120.073 -1.648 RESID 549 (I): HA 5.072 5.072 4.783 0.289 RESID 549 (I): C 171.422 171.422 173.737 -2.315 RESID 549 (I): CA 58.429 58.429 59.719 -1.290 RESID 549 (I): CB 41.756 41.756 42.071 -0.314 RESID 550 (H): N 133.248 133.248 125.199 8.049 RESID 550 (H): HA 5.363 5.363 4.679 0.684 RESID 550 (H): C 174.988 174.988 173.159 1.829 RESID 550 (H): CA 53.915 53.915 53.771 0.144 RESID 550 (H): CB 34.774 34.774 32.243 2.531 RESID 550 (H): H 8.956 8.956 8.604 0.352 RESID 551 (Y): N 121.831 121.831 122.625 -0.794 RESID 551 (Y): HA 6.183 6.183 4.851 1.332 RESID 551 (Y): C 173.934 173.934 173.387 0.547 RESID 551 (Y): CA 56.668 56.668 55.376 1.292 RESID 551 (Y): CB 42.718 42.718 41.390 1.328 RESID 551 (Y): H 8.204 8.204 8.166 0.038 RESID 552 (R): N 115.619 115.619 120.681 -5.062 RESID 552 (R): HA 4.762 4.762 4.710 0.052 RESID 552 (R): CA 52.480 52.480 51.758 0.722 RESID 552 (R): CB 32.038 32.038 33.038 -1.000 RESID 552 (R): H 8.674 8.674 8.704 -0.030 RESID 553 (P): HA 4.556 4.556 4.612 -0.056 RESID 553 (P): C 176.736 176.736 177.402 -0.666 RESID 553 (P): CA 62.352 62.352 62.307 0.045 RESID 553 (P): CB 31.880 31.880 33.073 -1.193 RESID 554 (A): N 125.908 125.908 124.704 1.204 RESID 554 (A): HA 4.022 4.022 3.844 0.178 RESID 554 (A): C 179.217 179.217 179.173 0.044 RESID 554 (A): CA 54.085 54.085 54.924 -0.839 RESID 554 (A): CB 18.232 18.232 18.358 -0.126 RESID 554 (A): H 8.293 8.293 8.339 -0.046 RESID 555 (G): N 111.766 111.766 104.651 7.115 RESID 555 (G): C 174.796 174.796 175.630 -0.834 RESID 555 (G): CA 45.641 45.641 45.144 0.497 RESID 555 (G): H 8.602 8.602 8.066 0.536 RESID 556 (G): N 109.512 109.512 108.310 1.202 RESID 556 (G): C 173.368 173.368 173.880 -0.512 RESID 556 (G): CA 44.206 44.206 44.704 -0.498 RESID 556 (G): H 8.494 8.494 8.480 0.014 RESID 557 (S): N 117.962 117.962 116.021 1.941 RESID 557 (S): HA 4.690 4.690 4.680 0.010 RESID 557 (S): C 173.656 173.656 172.866 0.790 RESID 557 (S): CA 57.492 57.492 57.420 0.071 RESID 557 (S): CB 64.803 64.803 64.977 -0.174 RESID 557 (S): H 8.681 8.681 7.385 1.296 RESID 558 (W): N 123.928 123.928 124.017 -0.089 RESID 558 (W): HA 4.452 4.452 4.866 -0.414 RESID 558 (W): C 178.891 178.891 176.899 1.992 RESID 558 (W): CA 58.074 58.074 56.278 1.796 RESID 558 (W): CB 30.706 30.706 30.497 0.209 RESID 558 (W): H 8.392 8.392 8.557 -0.165 RESID 559 (T): N 111.067 111.067 119.497 -8.430 RESID 559 (T): HA 4.037 4.037 4.217 -0.180 RESID 559 (T): C 174.782 174.782 174.606 0.176 RESID 559 (T): CA 61.321 61.321 64.147 -2.825 RESID 559 (T): CB 70.561 70.561 70.054 0.507 RESID 559 (T): H 7.953 7.953 8.497 -0.544 RESID 560 (A): N 123.046 123.046 124.496 -1.450 RESID 560 (A): HA 4.451 4.451 4.092 0.359 RESID 560 (A): C 178.493 178.493 176.474 2.019 RESID 560 (A): CA 51.914 51.914 52.574 -0.660 RESID 560 (A): CB 17.999 17.999 18.806 -0.807 RESID 560 (A): H 8.437 8.437 8.295 0.142 RESID 561 (A): N 129.644 129.644 126.778 2.866 RESID 561 (A): HA 3.941 3.941 3.921 0.020 RESID 561 (A): CA 51.756 51.756 49.948 1.808 RESID 561 (A): CB 16.150 16.150 18.701 -2.551 RESID 561 (A): H 8.828 8.828 8.117 0.711 RESID 562 (P): HA 3.898 3.898 4.333 -0.435 RESID 562 (P): C 173.280 173.280 176.875 -3.595 RESID 562 (P): CA 63.439 63.439 62.066 1.373 RESID 562 (P): CB 33.511 33.511 33.446 0.065 RESID 563 (G): N 112.224 112.224 110.703 1.521 RESID 563 (G): C 173.977 173.977 174.378 -0.401 RESID 563 (G): CA 43.949 43.949 46.448 -2.499 RESID 563 (G): H 8.763 8.763 7.600 1.163 RESID 564 (V): N 123.427 123.427 118.194 5.233 RESID 564 (V): HA 4.401 4.401 4.538 -0.137 RESID 564 (V): C 174.734 174.734 174.677 0.057 RESID 564 (V): CA 60.888 60.888 59.922 0.966 RESID 564 (V): CB 34.901 34.901 35.809 -0.907 RESID 565 (K): N 128.212 128.212 124.041 4.171 RESID 565 (K): HA 3.109 3.109 3.949 -0.840 RESID 565 (K): C 176.437 176.437 176.096 0.341 RESID 565 (K): CA 57.187 57.187 55.265 1.922 RESID 565 (K): CB 32.414 32.414 31.823 0.591 RESID 565 (K): H 8.486 8.486 8.355 0.131 RESID 566 (M): N 124.964 124.964 123.939 1.025 RESID 566 (M): HA 4.228 4.228 4.223 0.005 RESID 566 (M): C 175.652 175.652 176.172 -0.520 RESID 566 (M): CA 56.485 56.485 57.515 -1.030 RESID 566 (M): CB 35.011 35.011 32.669 2.342 RESID 566 (M): H 8.202 8.202 8.625 -0.423 RESID 567 (Q): N 121.561 121.561 122.010 -0.449 RESID 567 (Q): HA 4.437 4.437 4.498 -0.061 RESID 567 (Q): C 175.809 175.809 175.339 0.470 RESID 567 (Q): CA 54.822 54.822 54.782 0.040 RESID 567 (Q): CB 30.182 30.182 31.664 -1.482 RESID 567 (Q): H 8.489 8.489 8.221 0.268 RESID 568 (D): N 121.881 121.881 123.833 -1.952 RESID 568 (D): HA 4.783 4.783 4.504 0.279 RESID 568 (D): C 176.715 176.715 175.953 0.762 RESID 568 (D): CA 56.167 56.167 56.324 -0.157 RESID 568 (D): CB 40.239 40.239 41.397 -1.158 RESID 568 (D): H 8.780 8.780 8.744 0.036 RESID 569 (A): N 122.696 122.696 126.715 -4.019 RESID 569 (A): HA 4.352 4.352 4.258 0.094 RESID 569 (A): C 175.165 175.165 177.322 -2.157 RESID 569 (A): CA 50.493 50.493 51.388 -0.895 RESID 569 (A): CB 21.735 21.735 20.553 1.182 RESID 569 (A): H 8.463 8.463 8.337 0.126 RESID 570 (E): N 120.083 120.083 117.783 2.300 RESID 570 (E): HA 4.351 4.351 4.474 -0.123 RESID 570 (E): C 174.683 174.683 177.152 -2.469 RESID 570 (E): CA 57.525 57.525 56.356 1.169 RESID 570 (E): CB 27.231 27.231 30.541 -3.310 RESID 570 (E): H 10.398 10.398 8.526 1.872 RESID 571 (I): N 119.363 119.363 121.082 -1.719 RESID 571 (I): HA 4.379 4.379 4.290 0.089 RESID 571 (I): C 174.913 174.913 176.493 -1.580 RESID 571 (I): CA 58.820 58.820 62.057 -3.237 RESID 571 (I): CB 39.586 39.586 37.957 1.629 RESID 571 (I): H 6.526 6.526 8.091 -1.565 RESID 572 (S): N 121.258 121.258 115.081 6.177 RESID 572 (S): HA 4.352 4.352 4.506 -0.154 RESID 572 (S): C 175.617 175.617 173.762 1.855 RESID 572 (S): CA 60.125 60.125 58.373 1.752 RESID 572 (S): CB 63.063 63.063 63.411 -0.348 RESID 572 (S): H 8.618 8.618 8.190 0.428 RESID 573 (G): N 111.836 111.836 112.306 -0.470 RESID 573 (G): C 173.828 173.828 173.171 0.657 RESID 573 (G): CA 44.855 44.855 45.103 -0.248 RESID 573 (G): H 8.691 8.691 8.767 -0.076 RESID 574 (Y): N 116.297 116.297 120.519 -4.222 RESID 574 (Y): HA 5.761 5.761 4.716 1.045 RESID 574 (Y): C 175.520 175.520 173.993 1.527 RESID 574 (Y): CA 56.519 56.519 57.090 -0.571 RESID 574 (Y): CB 41.917 41.917 41.160 0.757 RESID 574 (Y): H 7.854 7.854 7.474 0.380 RESID 575 (A): N 126.117 126.117 122.825 3.292 RESID 575 (A): HA 5.407 5.407 4.772 0.635 RESID 575 (A): C 176.096 176.096 175.099 0.997 RESID 575 (A): CA 50.372 50.372 50.413 -0.041 RESID 575 (A): CB 24.366 24.366 21.673 2.693 RESID 576 (K): HA 5.710 5.710 5.396 0.314 RESID 576 (K): C 173.794 173.794 174.765 -0.971 RESID 576 (K): CA 55.390 55.390 55.257 0.133 RESID 576 (K): CB 36.941 36.941 36.096 0.845 RESID 577 (I): N 120.000 120.000 118.093 1.907 RESID 577 (I): HA 4.445 4.445 4.652 -0.207 RESID 577 (I): C 171.242 171.242 173.261 -2.019 RESID 577 (I): CA 60.380 60.380 60.267 0.112 RESID 577 (I): CB 42.316 42.316 42.114 0.202 RESID 577 (I): H 8.041 8.041 8.867 -0.826 RESID 578 (T): N 122.357 122.357 120.657 1.700 RESID 578 (T): HA 5.344 5.344 5.431 -0.087 RESID 578 (T): C 173.601 173.601 173.887 -0.286 RESID 578 (T): CA 61.849 61.849 60.836 1.013 RESID 578 (T): CB 70.593 70.593 70.697 -0.104 RESID 578 (T): H 8.043 8.043 8.189 -0.146 RESID 579 (V): N 126.489 126.489 126.050 0.439 RESID 579 (V): HA 4.140 4.140 4.261 -0.121 RESID 579 (V): C 174.015 174.015 174.560 -0.545 RESID 579 (V): CA 60.252 60.252 59.869 0.383 RESID 579 (V): CB 35.153 35.153 34.742 0.411 RESID 579 (V): H 9.349 9.349 8.476 0.873 RESID 580 (D): N 126.891 126.891 125.242 1.649 RESID 580 (D): HA 4.867 4.867 4.952 -0.085 RESID 580 (D): C 176.752 176.752 176.614 0.138 RESID 580 (D): CA 53.526 53.526 53.970 -0.444 RESID 580 (D): CB 41.816 41.816 42.108 -0.292 RESID 580 (D): H 8.616 8.616 8.602 0.014 RESID 581 (I): N 118.893 118.893 118.565 0.328 RESID 581 (I): HA 4.588 4.588 4.597 -0.009 RESID 581 (I): C 176.717 176.717 176.534 0.183 RESID 581 (I): CA 60.101 60.101 59.991 0.110 RESID 581 (I): CB 38.055 38.055 38.015 0.040 RESID 581 (I): H 8.627 8.627 8.063 0.564 RESID 582 (G): N 114.728 114.728 111.790 2.938 RESID 582 (G): C 174.442 174.442 175.072 -0.630 RESID 582 (G): CA 47.605 47.605 47.282 0.323 RESID 582 (G): H 9.075 9.075 8.274 0.801 RESID 583 (S): N 120.404 120.404 114.245 6.159 RESID 583 (S): HA 4.549 4.549 4.537 0.012 RESID 583 (S): C 175.149 175.149 172.481 2.668 RESID 583 (S): CA 58.133 58.133 57.712 0.421 RESID 583 (S): CB 63.647 63.647 63.221 0.426 RESID 583 (S): H 8.812 8.812 8.022 0.790 RESID 584 (A): N 125.527 125.527 122.203 3.324 RESID 584 (A): HA 4.417 4.417 4.610 -0.193 RESID 584 (A): C 175.867 175.867 175.468 0.399 RESID 584 (A): CA 52.367 52.367 51.874 0.493 RESID 584 (A): CB 20.064 20.064 20.902 -0.838 RESID 584 (A): H 7.820 7.820 8.083 -0.263 RESID 585 (S): N 109.786 109.786 114.727 -4.941 RESID 585 (S): HA 4.564 4.564 4.637 -0.073 RESID 585 (S): C 173.978 173.978 173.487 0.491 RESID 585 (S): CA 58.220 58.220 58.992 -0.772 RESID 585 (S): CB 64.962 64.962 64.202 0.760 RESID 585 (S): H 8.785 8.785 8.582 0.203 RESID 586 (Q): N 116.690 116.690 119.419 -2.729 RESID 586 (Q): HA 5.148 5.148 4.809 0.339 RESID 586 (Q): C 172.923 172.923 173.340 -0.417 RESID 586 (Q): CA 53.996 53.996 55.066 -1.070 RESID 586 (Q): CB 34.540 34.540 32.864 1.675 RESID 586 (Q): H 7.144 7.144 7.744 -0.600 RESID 587 (L): N 123.011 123.011 123.346 -0.335 RESID 587 (L): HA 4.668 4.668 5.061 -0.393 RESID 587 (L): C 173.426 173.426 174.474 -1.048 RESID 587 (L): CA 53.378 53.378 54.231 -0.853 RESID 587 (L): CB 47.658 47.658 46.458 1.200 RESID 587 (L): H 9.226 9.226 9.021 0.205 RESID 588 (E): N 129.185 129.185 126.430 2.755 RESID 588 (E): HA 5.309 5.309 5.566 -0.257 RESID 588 (E): C 175.409 175.409 175.139 0.270 RESID 588 (E): CA 54.650 54.650 54.929 -0.279 RESID 588 (E): CB 32.048 32.048 33.002 -0.954 RESID 588 (E): H 8.830 8.830 9.041 -0.211 RESID 589 (A): N 126.011 126.011 126.654 -0.643 RESID 589 (A): HA 5.903 5.903 5.152 0.751 RESID 589 (A): C 174.861 174.861 174.932 -0.071 RESID 589 (A): CA 51.147 51.147 51.009 0.138 RESID 589 (A): CB 24.857 24.857 23.600 1.257 RESID 589 (A): H 9.748 9.748 8.998 0.750 RESID 590 (A): N 120.783 120.783 122.834 -2.051 RESID 590 (A): HA 4.817 4.817 4.539 0.278 RESID 590 (A): C 174.731 174.731 174.817 -0.086 RESID 590 (A): CA 51.128 51.128 50.192 0.936 RESID 590 (A): CB 23.100 23.100 21.984 1.116 RESID 590 (A): H 9.392 9.392 8.382 1.010 RESID 591 (F): N 116.572 116.572 118.119 -1.547 RESID 591 (F): HA 6.007 6.007 4.920 1.087 RESID 591 (F): C 175.059 175.059 174.436 0.623 RESID 591 (F): CA 56.456 56.456 54.411 2.045 RESID 591 (F): CB 43.323 43.323 41.086 2.237 RESID 591 (F): H 8.394 8.394 8.212 0.182 RESID 592 (N): N 116.166 116.166 119.242 -3.076 RESID 592 (N): HA 5.164 5.164 5.303 -0.139 RESID 592 (N): C 172.073 172.073 175.376 -3.303 RESID 592 (N): CA 53.727 53.727 51.851 1.876 RESID 592 (N): CB 41.232 41.232 41.114 0.118 RESID 592 (N): H 9.117 9.117 8.651 0.466 RESID 593 (D): N 118.039 118.039 122.649 -4.610 RESID 593 (D): HA 4.219 4.219 3.935 0.284 RESID 593 (D): C 177.248 177.248 176.782 0.466 RESID 593 (D): CA 52.251 52.251 55.994 -3.743 RESID 593 (D): CB 40.722 40.722 40.408 0.314 RESID 593 (D): H 7.558 7.558 7.977 -0.419 RESID 594 (G): N 110.622 110.622 104.204 6.418 RESID 594 (G): C 173.126 173.126 173.313 -0.187 RESID 594 (G): CA 45.529 45.529 44.707 0.822 RESID 594 (G): H 8.742 8.742 7.603 1.139 RESID 595 (N): N 120.863 120.863 117.462 3.401 RESID 595 (N): HA 4.757 4.757 4.532 0.225 RESID 595 (N): C 174.434 174.434 173.876 0.558 RESID 595 (N): CA 52.167 52.167 53.831 -1.665 RESID 595 (N): CB 39.388 39.388 38.400 0.988 RESID 595 (N): H 8.424 8.424 7.700 0.724 RESID 596 (N): N 113.308 113.308 118.593 -5.285 RESID 596 (N): HA 4.230 4.230 4.704 -0.474 RESID 596 (N): C 173.796 173.796 174.019 -0.223 RESID 596 (N): CA 54.425 54.425 54.084 0.341 RESID 596 (N): CB 38.153 38.153 38.980 -0.827 RESID 596 (N): H 8.744 8.744 8.909 -0.165 RESID 597 (N): N 118.418 118.418 119.148 -0.730 RESID 597 (N): HA 5.118 5.118 5.067 0.051 RESID 597 (N): C 173.474 173.474 173.210 0.264 RESID 597 (N): CA 53.138 53.138 52.886 0.252 RESID 597 (N): CB 38.622 38.622 39.340 -0.718 RESID 597 (N): H 8.032 8.032 8.356 -0.324 RESID 598 (W): N 120.990 120.990 122.705 -1.715 RESID 598 (W): HA 4.856 4.856 5.097 -0.241 RESID 598 (W): C 176.220 176.220 176.486 -0.266 RESID 598 (W): CA 57.233 57.233 56.312 0.921 RESID 598 (W): CB 32.219 32.219 30.003 2.216 RESID 598 (W): H 8.842 8.842 8.586 0.256 RESID 599 (D): N 122.210 122.210 125.236 -3.026 RESID 599 (D): HA 5.247 5.247 4.871 0.376 RESID 599 (D): CA 53.246 53.246 55.513 -2.267 RESID 599 (D): CB 41.898 41.898 42.218 -0.320 RESID 599 (D): H 9.831 9.831 8.967 0.864 RESID 600 (S): N 117.252 117.252 116.937 0.315 RESID 600 (S): HA 5.141 5.141 3.968 1.173 RESID 600 (S): CA 55.907 55.907 61.574 -5.667 RESID 600 (S): H 9.328 9.328 7.766 1.562 RESID 601 (N): N 123.197 123.197 114.401 8.796 RESID 601 (N): HA 4.429 4.429 4.696 -0.267 RESID 601 (N): C 176.895 176.895 174.105 2.790 RESID 601 (N): CA 53.093 53.093 53.349 -0.257 RESID 601 (N): CB 39.150 39.150 38.627 0.524 RESID 601 (N): H 8.715 8.715 8.496 0.219 RESID 602 (N): N 116.099 116.099 116.510 -0.411 RESID 602 (N): HA 4.444 4.444 4.278 0.166 RESID 602 (N): C 176.304 176.304 174.225 2.079 RESID 602 (N): CA 54.465 54.465 54.721 -0.256 RESID 602 (N): CB 37.277 37.277 38.197 -0.920 RESID 602 (N): H 9.184 9.184 8.165 1.019 RESID 603 (T): N 110.445 110.445 109.607 0.838 RESID 603 (T): HA 3.835 3.835 4.181 -0.346 RESID 603 (T): C 173.186 173.186 172.973 0.213 RESID 603 (T): CA 65.006 65.006 62.655 2.351 RESID 603 (T): CB 69.653 69.653 68.539 1.114 RESID 603 (T): H 7.829 7.829 7.842 -0.013 RESID 604 (K): N 121.909 121.909 120.050 1.859 RESID 604 (K): HA 4.137 4.137 4.393 -0.256 RESID 604 (K): C 177.262 177.262 174.500 2.762 RESID 604 (K): CA 57.767 57.767 55.818 1.949 RESID 604 (K): CB 32.376 32.376 32.856 -0.480 RESID 604 (K): H 7.714 7.714 8.124 -0.410 RESID 605 (N): N 108.823 108.823 117.346 -8.523 RESID 605 (N): HA 3.940 3.940 4.078 -0.138 RESID 605 (N): C 171.742 171.742 175.154 -3.412 RESID 605 (N): CA 54.159 54.159 53.651 0.508 RESID 605 (N): CB 39.027 39.027 38.846 0.181 RESID 605 (N): H 8.274 8.274 7.827 0.447 RESID 606 (Y): N 117.628 117.628 117.016 0.612 RESID 606 (Y): HA 4.827 4.827 4.858 -0.031 RESID 606 (Y): C 174.468 174.468 174.663 -0.195 RESID 606 (Y): CA 57.569 57.569 57.510 0.059 RESID 606 (Y): CB 41.555 41.555 40.921 0.634 RESID 606 (Y): H 9.055 9.055 7.827 1.228 RESID 607 (L): N 121.811 121.811 123.459 -1.648 RESID 607 (L): HA 5.303 5.303 5.425 -0.122 RESID 607 (L): C 175.673 175.673 175.421 0.252 RESID 607 (L): CA 53.244 53.244 53.409 -0.165 RESID 607 (L): CB 43.971 43.971 44.264 -0.292 RESID 607 (L): H 7.983 7.983 8.665 -0.682 RESID 608 (F): N 121.390 121.390 124.004 -2.614 RESID 608 (F): HA 4.827 4.827 4.849 -0.022 RESID 608 (F): C 175.786 175.786 174.191 1.595 RESID 608 (F): CA 56.851 56.851 56.917 -0.066 RESID 608 (F): CB 42.563 42.563 43.742 -1.179 RESID 608 (F): H 9.240 9.240 9.012 0.228 RESID 609 (S): N 117.589 117.589 115.292 2.297 RESID 609 (S): HA 4.979 4.979 4.740 0.239 RESID 609 (S): C 173.269 173.269 174.064 -0.795 RESID 609 (S): CA 57.811 57.811 56.018 1.793 RESID 609 (S): CB 64.856 64.856 64.951 -0.095 RESID 609 (S): H 8.948 8.948 8.491 0.457 RESID 610 (T): N 112.845 112.845 114.925 -2.080 RESID 610 (T): HA 3.871 3.871 4.092 -0.221 RESID 610 (T): C 174.439 174.439 175.371 -0.932 RESID 610 (T): CA 64.353 64.353 63.507 0.846 RESID 610 (T): CB 69.421 69.421 69.027 0.394 RESID 611 (G): N 112.157 112.157 110.438 1.719 RESID 611 (G): C 174.430 174.430 172.048 2.382 RESID 611 (G): CA 43.866 43.866 44.564 -0.698 RESID 611 (G): H 8.468 8.468 8.070 0.398 RESID 612 (T): N 120.992 120.992 116.242 4.750 RESID 612 (T): HA 5.483 5.483 5.270 0.213 RESID 612 (T): C 174.819 174.819 173.433 1.386 RESID 612 (T): CA 62.563 62.563 61.679 0.884 RESID 612 (T): CB 70.093 70.093 70.401 -0.308 RESID 612 (T): H 8.736 8.736 8.157 0.579 RESID 613 (S): N 122.602 122.602 121.296 1.306 RESID 613 (S): HA 5.489 5.489 5.225 0.264 RESID 613 (S): C 172.064 172.064 172.866 -0.802 RESID 613 (S): CA 58.813 58.813 57.067 1.746 RESID 613 (S): CB 67.694 67.694 66.400 1.294 RESID 613 (S): H 9.051 9.051 9.026 0.025 RESID 614 (T): N 117.759 117.759 121.311 -3.552 RESID 614 (T): HA 5.256 5.256 5.195 0.061 RESID 614 (T): C 173.632 173.632 172.897 0.735 RESID 614 (T): CA 62.724 62.724 61.675 1.049 RESID 614 (T): CB 70.908 70.908 70.948 -0.040 RESID 614 (T): H 9.523 9.523 8.892 0.631 RESID 615 (Y): N 131.519 131.519 129.564 1.955 RESID 615 (Y): HA 5.213 5.213 4.969 0.244 RESID 615 (Y): C 172.999 172.999 173.572 -0.573 RESID 615 (Y): CA 57.163 57.163 55.046 2.117 RESID 615 (Y): CB 41.569 41.569 39.243 2.326 RESID 615 (Y): H 10.029 10.029 9.461 0.568 RESID 616 (T): N 124.674 124.674 124.870 -0.196 RESID 616 (T): HA 4.370 4.370 4.491 -0.121 RESID 616 (T): CA 58.725 58.725 59.143 -0.418 RESID 616 (T): CB 70.070 70.070 70.098 -0.028 RESID 616 (T): H 8.027 8.027 9.256 -1.229 RESID 617 (P): HA 4.092 4.092 4.747 -0.655 RESID 617 (P): C 177.011 177.011 176.607 0.404 RESID 617 (P): CA 62.887 62.887 62.613 0.274 RESID 617 (P): CB 32.324 32.324 31.238 1.086 RESID 618 (G): N 108.881 108.881 110.880 -1.999 RESID 618 (G): C 173.673 173.673 173.749 -0.076 RESID 618 (G): CA 43.996 43.996 44.400 -0.404 RESID 618 (G): H 8.261 8.261 8.091 0.170 RESID 619 (S): N 114.743 114.743 112.131 2.612 RESID 619 (S): HA 4.537 4.537 4.345 0.192 RESID 619 (S): C 175.706 175.706 174.313 1.393 RESID 619 (S): CA 57.617 57.617 59.261 -1.645 RESID 619 (S): CB 64.294 64.294 63.410 0.884 RESID 619 (S): H 8.380 8.380 8.157 0.223 RESID 620 (N): N 121.360 121.360 121.121 0.239 RESID 620 (N): HA 4.412 4.412 4.729 -0.317 RESID 620 (N): C 175.289 175.289 175.885 -0.596 RESID 620 (N): CA 54.353 54.353 53.371 0.982 RESID 620 (N): CB 37.733 37.733 37.927 -0.194 RESID 620 (N): H 9.296 9.296 8.604 0.692 RESID 621 (G): N 105.883 105.883 109.429 -3.546 RESID 621 (G): C 174.510 174.510 173.913 0.597 RESID 621 (G): CA 45.229 45.229 44.940 0.289 RESID 621 (G): H 8.528 8.528 8.148 0.380 RESID 622 (A): N 123.803 123.803 124.350 -0.547 RESID 622 (A): HA 4.416 4.416 4.712 -0.296 RESID 622 (A): C 176.820 176.820 175.255 1.565 RESID 622 (A): CA 51.851 51.851 51.174 0.677 RESID 622 (A): CB 19.804 19.804 19.975 -0.171 RESID 622 (A): H 7.486 7.486 8.021 -0.535 RESID 623 (A): N 123.284 123.284 126.573 -3.289 RESID 623 (A): HA 4.590 4.590 4.556 0.034 RESID 623 (A): C 178.770 178.770 177.604 1.166 RESID 623 (A): CA 52.627 52.627 51.199 1.428 RESID 623 (A): CB 20.087 20.087 19.501 0.586 RESID 623 (A): H 8.397 8.397 8.691 -0.294 RESID 624 (G): N 108.970 108.970 112.890 -3.920 RESID 624 (G): C 173.156 173.156 173.847 -0.691 RESID 624 (G): CA 44.857 44.857 45.815 -0.958 RESID 624 (G): H 8.438 8.438 8.711 -0.273 RESID 625 (T): N 108.929 108.929 115.197 -6.268 RESID 625 (T): HA 4.603 4.603 4.715 -0.112 RESID 625 (T): C 172.765 172.765 172.702 0.063 RESID 625 (T): CA 60.350 60.350 60.169 0.181 RESID 625 (T): CB 72.295 72.295 71.822 0.473 RESID 625 (T): H 7.833 7.833 8.500 -0.667 RESID 626 (I): N 123.623 123.623 120.897 2.726 RESID 626 (I): HA 4.817 4.817 5.208 -0.391 RESID 626 (I): C 175.596 175.596 175.390 0.206 RESID 626 (I): CA 61.049 61.049 59.398 1.651 RESID 626 (I): CB 41.178 41.178 39.857 1.321 RESID 626 (I): H 8.594 8.594 8.517 0.077 RESID 627 (R): N 127.431 127.431 128.194 -0.763 RESID 627 (R): HA 4.935 4.935 4.884 0.051 RESID 627 (R): C 175.183 175.183 175.568 -0.385 RESID 627 (R): CA 53.768 53.768 54.380 -0.612 RESID 627 (R): CB 33.776 33.776 32.654 1.122 RESID 627 (R): H 8.979 8.979 9.131 -0.152 RESID 628 (T): N 118.452 118.452 118.209 0.243 RESID 628 (T): HA 4.410 4.410 4.661 -0.251 RESID 628 (T): C 174.845 174.845 175.150 -0.305 RESID 628 (T): CA 63.962 63.962 61.677 2.285 RESID 628 (T): CB 69.488 69.488 69.105 0.383 RESID 628 (T): H 8.697 8.697 8.600 0.097 RESID 629 (G): N 114.137 114.137 110.864 3.273 RESID 629 (G): C 171.903 171.903 172.517 -0.614 RESID 629 (G): CA 43.747 43.747 44.314 -0.567 RESID 629 (G): H 8.626 8.626 8.787 -0.161 RESID 630 (A): N 120.627 120.627 124.404 -3.777 RESID 630 (A): HA 3.692 3.692 4.121 -0.429 RESID 630 (A): CA 49.428 49.428 50.840 -1.412 RESID 630 (A): CB 18.071 18.071 18.348 -0.277 RESID 630 (A): H 7.980 7.980 8.163 -0.183 RESID 631 (P): HA 4.125 4.125 4.390 -0.265 RESID 631 (P): C 175.721 175.721 175.626 0.095 RESID 631 (P): CA 62.940 62.940 62.303 0.637 RESID 631 (P): CB 31.745 31.745 32.386 -0.641 RESID 632 (S): N 113.689 113.689 116.347 -2.658 RESID 632 (S): HA 4.295 4.295 4.442 -0.147 RESID 632 (S): C 173.816 173.816 174.620 -0.804 RESID 632 (S): CA 57.689 57.689 58.087 -0.397 RESID 632 (S): CB 64.133 64.133 63.130 1.003 RESID 632 (S): H 7.969 7.969 8.197 -0.228 N HA C CA CB H RESID 532 (T): -0.281 0.488 0.805 -1.835 0.567 0.121 RESID 533 (T): 0.023 -0.149 1.203 -2.123 0.159 -0.378 RESID 534 (N): -1.707 -0.400 0.097 1.112 -1.500 0.332 RESID 535 (K): 2.290 0.249 1.021 -0.536 -0.234 0.160 RESID 536 (V): 4.367 0.029 -0.393 0.769 2.266 -0.246 RESID 537 (T): -0.028 0.042 -0.828 -0.050 0.338 0.570 RESID 538 (V): 0.362 -0.426 1.226 -0.205 0.248 -0.258 RESID 539 (Y): -2.178 -0.074 -0.304 0.718 -0.782 -0.262 RESID 540 (Y): 1.069 -0.231 -0.310 2.212 0.694 0.558 RESID 541 (K): 3.968 0.009 -1.407 1.284 0.159 0.675 RESID 542 (K): -1.438 0.210 4.172 -3.474 -1.200 0.019 RESID 543 (G): -0.158 ----- 1.330 1.849 ----- -0.452 RESID 544 (F): 1.406 -0.205 0.517 0.245 -2.297 -0.213 RESID 545 (N): 0.836 -0.294 0.922 2.527 -0.398 0.047 RESID 546 (S): -3.083 -0.004 ----- -2.443 -0.433 ----- RESID 547 (P): ----- 0.087 0.449 0.102 0.057 ----- RESID 548 (Y): 1.641 0.236 0.416 -0.963 -2.852 0.961 RESID 549 (I): -1.648 0.289 -2.315 -1.290 -0.314 ----- RESID 550 (H): 8.049 0.684 1.829 0.144 2.531 0.352 RESID 551 (Y): -0.794 1.332 0.547 1.292 1.328 0.038 RESID 552 (R): -5.062 0.052 ----- 0.722 -1.000 -0.030 RESID 553 (P): ----- -0.056 -0.666 0.045 -1.193 ----- RESID 554 (A): 1.204 0.178 0.044 -0.839 -0.126 -0.046 RESID 555 (G): 7.115 ----- -0.834 0.497 ----- 0.536 RESID 556 (G): 1.202 ----- -0.512 -0.498 ----- 0.014 RESID 557 (S): 1.941 0.010 0.790 0.071 -0.174 1.296 RESID 558 (W): -0.089 -0.414 1.992 1.796 0.209 -0.165 RESID 559 (T): -8.430 -0.180 0.176 -2.825 0.507 -0.544 RESID 560 (A): -1.450 0.359 2.019 -0.660 -0.807 0.142 RESID 561 (A): 2.866 0.020 ----- 1.808 -2.551 0.711 RESID 562 (P): ----- -0.435 -3.595 1.373 0.065 ----- RESID 563 (G): 1.521 ----- -0.401 -2.499 ----- 1.163 RESID 564 (V): 5.233 -0.137 0.057 0.966 -0.907 ----- RESID 565 (K): 4.171 -0.840 0.341 1.922 0.591 0.131 RESID 566 (M): 1.025 0.005 -0.520 -1.030 2.342 -0.423 RESID 567 (Q): -0.449 -0.061 0.470 0.040 -1.482 0.268 RESID 568 (D): -1.952 0.279 0.762 -0.157 -1.158 0.036 RESID 569 (A): -4.019 0.094 -2.157 -0.895 1.182 0.126 RESID 570 (E): 2.300 -0.123 -2.469 1.169 -3.310 1.872 RESID 571 (I): -1.719 0.089 -1.580 -3.237 1.629 -1.565 RESID 572 (S): 6.177 -0.154 1.855 1.752 -0.348 0.428 RESID 573 (G): -0.470 ----- 0.657 -0.248 ----- -0.076 RESID 574 (Y): -4.222 1.045 1.527 -0.571 0.757 0.380 RESID 575 (A): 3.292 0.635 0.997 -0.041 2.693 ----- RESID 576 (K): ----- 0.314 -0.971 0.133 0.845 ----- RESID 577 (I): 1.907 -0.207 -2.019 0.112 0.202 -0.826 RESID 578 (T): 1.700 -0.087 -0.286 1.013 -0.104 -0.146 RESID 579 (V): 0.439 -0.121 -0.545 0.383 0.411 0.873 RESID 580 (D): 1.649 -0.085 0.138 -0.444 -0.292 0.014 RESID 581 (I): 0.328 -0.009 0.183 0.110 0.040 0.564 RESID 582 (G): 2.938 ----- -0.630 0.323 ----- 0.801 RESID 583 (S): 6.159 0.012 2.668 0.421 0.426 0.790 RESID 584 (A): 3.324 -0.193 0.399 0.493 -0.838 -0.263 RESID 585 (S): -4.941 -0.073 0.491 -0.772 0.760 0.203 RESID 586 (Q): -2.729 0.339 -0.417 -1.070 1.675 -0.600 RESID 587 (L): -0.335 -0.393 -1.048 -0.853 1.200 0.205 RESID 588 (E): 2.755 -0.257 0.270 -0.279 -0.954 -0.211 RESID 589 (A): -0.643 0.751 -0.071 0.138 1.257 0.750 RESID 590 (A): -2.051 0.278 -0.086 0.936 1.116 1.010 RESID 591 (F): -1.547 1.087 0.623 2.045 2.237 0.182 RESID 592 (N): -3.076 -0.139 -3.303 1.876 0.118 0.466 RESID 593 (D): -4.610 0.284 0.466 -3.743 0.314 -0.419 RESID 594 (G): 6.418 ----- -0.187 0.822 ----- 1.139 RESID 595 (N): 3.401 0.225 0.558 -1.665 0.988 0.724 RESID 596 (N): -5.285 -0.474 -0.223 0.341 -0.827 -0.165 RESID 597 (N): -0.730 0.051 0.264 0.252 -0.718 -0.324 RESID 598 (W): -1.715 -0.241 -0.266 0.921 2.216 0.256 RESID 599 (D): -3.026 0.376 ----- -2.267 -0.320 0.864 RESID 600 (S): 0.315 1.173 ----- -5.667 ----- 1.562 RESID 601 (N): 8.796 -0.267 2.790 -0.257 0.524 0.219 RESID 602 (N): -0.411 0.166 2.079 -0.256 -0.920 1.019 RESID 603 (T): 0.838 -0.346 0.213 2.351 1.114 -0.013 RESID 604 (K): 1.859 -0.256 2.762 1.949 -0.480 -0.410 RESID 605 (N): -8.523 -0.138 -3.412 0.508 0.181 0.447 RESID 606 (Y): 0.612 -0.031 -0.195 0.059 0.634 1.228 RESID 607 (L): -1.648 -0.122 0.252 -0.165 -0.292 -0.682 RESID 608 (F): -2.614 -0.022 1.595 -0.066 -1.179 0.228 RESID 609 (S): 2.297 0.239 -0.795 1.793 -0.095 0.457 RESID 610 (T): -2.080 -0.221 -0.932 0.846 0.394 ----- RESID 611 (G): 1.719 ----- 2.382 -0.698 ----- 0.398 RESID 612 (T): 4.750 0.213 1.386 0.884 -0.308 0.579 RESID 613 (S): 1.306 0.264 -0.802 1.746 1.294 0.025 RESID 614 (T): -3.552 0.061 0.735 1.049 -0.040 0.631 RESID 615 (Y): 1.955 0.244 -0.573 2.117 2.326 0.568 RESID 616 (T): -0.196 -0.121 ----- -0.418 -0.028 -1.229 RESID 617 (P): ----- -0.655 0.404 0.274 1.086 ----- RESID 618 (G): -1.999 ----- -0.076 -0.404 ----- 0.170 RESID 619 (S): 2.612 0.192 1.393 -1.645 0.884 0.223 RESID 620 (N): 0.239 -0.317 -0.596 0.982 -0.194 0.692 RESID 621 (G): -3.546 ----- 0.597 0.289 ----- 0.380 RESID 622 (A): -0.547 -0.296 1.565 0.677 -0.171 -0.535 RESID 623 (A): -3.289 0.034 1.166 1.428 0.586 -0.294 RESID 624 (G): -3.920 ----- -0.691 -0.958 ----- -0.273 RESID 625 (T): -6.268 -0.112 0.063 0.181 0.473 -0.667 RESID 626 (I): 2.726 -0.391 0.206 1.651 1.321 0.077 RESID 627 (R): -0.763 0.051 -0.385 -0.612 1.122 -0.152 RESID 628 (T): 0.243 -0.251 -0.305 2.285 0.383 0.097 RESID 629 (G): 3.273 ----- -0.614 -0.567 ----- -0.161 RESID 630 (A): -3.777 -0.429 ----- -1.412 -0.277 -0.183 RESID 631 (P): ----- -0.265 0.095 0.637 -0.641 ----- RESID 632 (S): -2.658 -0.147 -0.804 -0.397 1.003 -0.228 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 95 Average Difference: -0.115 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 113 Average Difference: -0.055 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 95 Average Difference: -0.148 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 1.425 ppm Count: 102 Average Difference: -0.057 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 88 Average Difference: -0.156 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 90 Average Difference: -0.182 +/- 0.577 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 174.733 -0.424 RESID 531 (G): CA 45.176 45.176 45.242 -0.066 RESID 532 (T): N 113.802 113.802 114.773 -0.971 RESID 532 (T): HA 4.429 4.429 4.044 0.385 RESID 532 (T): C 174.430 174.430 174.885 -0.455 RESID 532 (T): CA 61.577 61.577 63.279 -1.702 RESID 532 (T): CB 69.849 69.849 69.294 0.555 RESID 532 (T): H 8.140 8.140 8.009 0.131 RESID 533 (T): N 115.407 115.407 116.250 -0.843 RESID 533 (T): HA 4.350 4.350 4.134 0.216 RESID 533 (T): C 173.831 173.831 173.145 0.686 RESID 533 (T): CA 60.266 60.266 62.474 -2.208 RESID 533 (T): CB 69.788 69.788 68.564 1.224 RESID 533 (T): H 8.019 8.019 7.933 0.086 RESID 534 (N): N 121.822 121.822 124.238 -2.416 RESID 534 (N): HA 4.836 4.836 4.778 0.058 RESID 534 (N): C 174.057 174.057 173.926 0.131 RESID 534 (N): CA 52.686 52.686 53.026 -0.340 RESID 534 (N): CB 39.156 39.156 39.675 -0.519 RESID 534 (N): H 8.863 8.863 8.454 0.409 RESID 535 (K): N 119.369 119.369 116.469 2.900 RESID 535 (K): HA 5.185 5.185 4.773 0.412 RESID 535 (K): C 175.924 175.924 175.305 0.619 RESID 535 (K): CA 54.531 54.531 55.577 -1.046 RESID 535 (K): CB 36.016 36.016 35.880 0.136 RESID 535 (K): H 8.347 8.347 8.206 0.141 RESID 536 (V): N 123.112 123.112 119.200 3.912 RESID 536 (V): HA 4.573 4.573 4.555 0.018 RESID 536 (V): C 174.602 174.602 174.912 -0.310 RESID 536 (V): CA 61.145 61.145 60.549 0.596 RESID 536 (V): CB 34.773 34.773 32.947 1.826 RESID 536 (V): H 8.828 8.828 8.744 0.084 RESID 537 (T): N 125.255 125.255 124.116 1.139 RESID 537 (T): HA 5.396 5.396 5.316 0.080 RESID 537 (T): C 173.129 173.129 173.930 -0.801 RESID 537 (T): CA 61.611 61.611 61.565 0.046 RESID 537 (T): CB 70.113 70.113 69.717 0.396 RESID 537 (T): H 8.914 8.914 8.459 0.455 RESID 538 (V): N 126.696 126.696 126.388 0.308 RESID 538 (V): HA 4.534 4.534 4.852 -0.318 RESID 538 (V): C 175.565 175.565 174.338 1.227 RESID 538 (V): CA 60.879 60.879 60.584 0.295 RESID 538 (V): CB 35.179 35.179 35.317 -0.138 RESID 538 (V): H 8.585 8.585 8.939 -0.354 RESID 539 (Y): N 124.488 124.488 125.260 -0.772 RESID 539 (Y): HA 5.258 5.258 5.354 -0.096 RESID 539 (Y): C 174.309 174.309 174.647 -0.338 RESID 539 (Y): CA 57.266 57.266 56.807 0.459 RESID 539 (Y): CB 40.410 40.410 41.680 -1.270 RESID 539 (Y): H 9.111 9.111 8.781 0.330 RESID 540 (Y): N 125.848 125.848 125.340 0.508 RESID 540 (Y): HA 5.026 5.026 5.770 -0.744 RESID 540 (Y): C 173.346 173.346 174.030 -0.684 RESID 540 (Y): CA 56.602 56.602 55.652 0.950 RESID 540 (Y): CB 42.958 42.958 42.979 -0.021 RESID 540 (Y): H 9.580 9.580 9.139 0.441 RESID 541 (K): N 131.489 131.489 127.014 4.475 RESID 541 (K): HA 3.452 3.452 3.884 -0.432 RESID 541 (K): C 172.904 172.904 175.214 -2.310 RESID 541 (K): CA 55.715 55.715 54.999 0.716 RESID 541 (K): CB 33.097 33.097 33.499 -0.402 RESID 541 (K): H 8.406 8.406 8.089 0.317 RESID 542 (K): N 125.132 125.132 127.694 -2.562 RESID 542 (K): HA 3.938 3.938 4.457 -0.519 RESID 542 (K): C 180.078 180.078 176.227 3.851 RESID 542 (K): CA 52.436 52.436 56.763 -4.327 RESID 542 (K): CB 31.605 31.605 32.849 -1.244 RESID 542 (K): H 7.515 7.515 7.816 -0.301 RESID 543 (G): N 112.724 112.724 112.683 0.041 RESID 543 (G): C 174.151 174.151 173.130 1.021 RESID 543 (G): CA 46.290 46.290 44.673 1.617 RESID 543 (G): H 7.629 7.629 8.063 -0.434 RESID 544 (F): N 121.583 121.583 120.077 1.506 RESID 544 (F): HA 4.722 4.722 4.776 -0.054 RESID 544 (F): C 175.876 175.876 176.161 -0.285 RESID 544 (F): CA 57.110 57.110 58.870 -1.760 RESID 544 (F): CB 38.391 38.391 40.505 -2.115 RESID 544 (F): H 8.557 8.557 8.674 -0.117 RESID 545 (N): N 117.559 117.559 114.253 3.306 RESID 545 (N): HA 4.464 4.464 4.948 -0.484 RESID 545 (N): C 176.289 176.289 174.192 2.097 RESID 545 (N): CA 56.420 56.420 53.684 2.736 RESID 545 (N): CB 39.263 39.263 41.258 -1.995 RESID 545 (N): H 8.561 8.561 8.688 -0.127 RESID 546 (S): N 112.901 112.901 115.223 -2.322 RESID 546 (S): HA 4.862 4.862 4.775 0.087 RESID 546 (S): CA 53.586 53.586 57.148 -3.562 RESID 546 (S): CB 63.708 63.708 63.536 0.172 RESID 547 (P): HA 4.593 4.593 4.461 0.132 RESID 547 (P): C 175.806 175.806 175.277 0.529 RESID 547 (P): CA 62.521 62.521 62.334 0.187 RESID 547 (P): CB 32.663 32.663 32.426 0.236 RESID 548 (Y): N 122.230 122.230 119.404 2.826 RESID 548 (Y): HA 4.877 4.877 4.450 0.427 RESID 548 (Y): C 174.660 174.660 174.593 0.067 RESID 548 (Y): CA 56.660 56.660 57.651 -0.991 RESID 548 (Y): CB 40.462 40.462 42.423 -1.961 RESID 548 (Y): H 9.141 9.141 8.628 0.513 RESID 549 (I): N 118.425 118.425 118.077 0.348 RESID 549 (I): HA 5.072 5.072 4.560 0.512 RESID 549 (I): C 171.422 171.422 173.060 -1.638 RESID 549 (I): CA 58.429 58.429 58.935 -0.506 RESID 549 (I): CB 41.756 41.756 41.575 0.181 RESID 550 (H): N 133.248 133.248 126.522 6.726 RESID 550 (H): HA 5.363 5.363 4.657 0.706 RESID 550 (H): C 174.988 174.988 173.251 1.737 RESID 550 (H): CA 53.915 53.915 54.161 -0.246 RESID 550 (H): CB 34.774 34.774 32.788 1.986 RESID 550 (H): H 8.956 8.956 8.227 0.729 RESID 551 (Y): N 121.831 121.831 122.733 -0.902 RESID 551 (Y): HA 6.183 6.183 5.579 0.604 RESID 551 (Y): C 173.934 173.934 173.432 0.502 RESID 551 (Y): CA 56.668 56.668 54.746 1.922 RESID 551 (Y): CB 42.718 42.718 41.349 1.369 RESID 551 (Y): H 8.204 8.204 8.220 -0.016 RESID 552 (R): N 115.619 115.619 118.552 -2.933 RESID 552 (R): HA 4.762 4.762 4.721 0.041 RESID 552 (R): CA 52.480 52.480 52.593 -0.113 RESID 552 (R): CB 32.038 32.038 33.285 -1.247 RESID 552 (R): H 8.674 8.674 8.960 -0.286 RESID 553 (P): HA 4.556 4.556 4.487 0.069 RESID 553 (P): C 176.736 176.736 176.866 -0.130 RESID 553 (P): CA 62.352 62.352 62.274 0.078 RESID 553 (P): CB 31.880 31.880 32.815 -0.935 RESID 554 (A): N 125.908 125.908 125.476 0.432 RESID 554 (A): HA 4.022 4.022 3.917 0.105 RESID 554 (A): C 179.217 179.217 178.145 1.072 RESID 554 (A): CA 54.085 54.085 54.544 -0.459 RESID 554 (A): CB 18.232 18.232 18.985 -0.753 RESID 554 (A): H 8.293 8.293 8.078 0.215 RESID 555 (G): N 111.766 111.766 105.544 6.222 RESID 555 (G): C 174.796 174.796 173.674 1.122 RESID 555 (G): CA 45.641 45.641 44.605 1.036 RESID 555 (G): H 8.602 8.602 7.971 0.631 RESID 556 (G): N 109.512 109.512 111.197 -1.685 RESID 556 (G): C 173.368 173.368 173.182 0.186 RESID 556 (G): CA 44.206 44.206 45.570 -1.364 RESID 556 (G): H 8.494 8.494 7.953 0.541 RESID 557 (S): N 117.962 117.962 114.816 3.146 RESID 557 (S): HA 4.690 4.690 4.576 0.114 RESID 557 (S): C 173.656 173.656 172.428 1.228 RESID 557 (S): CA 57.492 57.492 57.205 0.287 RESID 557 (S): CB 64.803 64.803 64.305 0.498 RESID 557 (S): H 8.681 8.681 7.683 0.998 RESID 558 (W): N 123.928 123.928 121.376 2.552 RESID 558 (W): HA 4.452 4.452 4.743 -0.291 RESID 558 (W): C 178.891 178.891 176.826 2.065 RESID 558 (W): CA 58.074 58.074 56.594 1.480 RESID 558 (W): CB 30.706 30.706 30.636 0.070 RESID 558 (W): H 8.392 8.392 8.616 -0.224 RESID 559 (T): N 111.067 111.067 119.765 -8.698 RESID 559 (T): HA 4.037 4.037 4.272 -0.235 RESID 559 (T): C 174.782 174.782 174.638 0.144 RESID 559 (T): CA 61.321 61.321 63.708 -2.387 RESID 559 (T): CB 70.561 70.561 69.675 0.885 RESID 559 (T): H 7.953 7.953 8.446 -0.493 RESID 560 (A): N 123.046 123.046 124.613 -1.567 RESID 560 (A): HA 4.451 4.451 4.228 0.223 RESID 560 (A): C 178.493 178.493 176.662 1.831 RESID 560 (A): CA 51.914 51.914 52.089 -0.175 RESID 560 (A): CB 17.999 17.999 18.682 -0.683 RESID 560 (A): H 8.437 8.437 8.396 0.041 RESID 561 (A): N 129.644 129.644 127.885 1.759 RESID 561 (A): HA 3.941 3.941 3.986 -0.045 RESID 561 (A): CA 51.756 51.756 50.084 1.672 RESID 561 (A): CB 16.150 16.150 18.425 -2.275 RESID 561 (A): H 8.828 8.828 8.240 0.588 RESID 562 (P): HA 3.898 3.898 4.310 -0.412 RESID 562 (P): C 173.280 173.280 176.811 -3.531 RESID 562 (P): CA 63.439 63.439 62.082 1.357 RESID 562 (P): CB 33.511 33.511 33.531 -0.019 RESID 563 (G): N 112.224 112.224 109.704 2.520 RESID 563 (G): C 173.977 173.977 174.320 -0.343 RESID 563 (G): CA 43.949 43.949 46.098 -2.149 RESID 563 (G): H 8.763 8.763 7.867 0.896 RESID 564 (V): N 123.427 123.427 118.059 5.368 RESID 564 (V): HA 4.401 4.401 4.352 0.049 RESID 564 (V): C 174.734 174.734 174.657 0.077 RESID 564 (V): CA 60.888 60.888 59.234 1.653 RESID 564 (V): CB 34.901 34.901 35.438 -0.537 RESID 565 (K): N 128.212 128.212 124.208 4.004 RESID 565 (K): HA 3.109 3.109 3.627 -0.518 RESID 565 (K): C 176.437 176.437 175.668 0.769 RESID 565 (K): CA 57.187 57.187 54.851 2.336 RESID 565 (K): CB 32.414 32.414 31.625 0.789 RESID 565 (K): H 8.486 8.486 8.236 0.250 RESID 566 (M): N 124.964 124.964 123.282 1.682 RESID 566 (M): HA 4.228 4.228 4.024 0.204 RESID 566 (M): C 175.652 175.652 175.528 0.124 RESID 566 (M): CA 56.485 56.485 56.869 -0.384 RESID 566 (M): CB 35.011 35.011 32.357 2.654 RESID 566 (M): H 8.202 8.202 8.272 -0.070 RESID 567 (Q): N 121.561 121.561 124.412 -2.851 RESID 567 (Q): HA 4.437 4.437 4.443 -0.006 RESID 567 (Q): C 175.809 175.809 175.255 0.554 RESID 567 (Q): CA 54.822 54.822 54.882 -0.060 RESID 567 (Q): CB 30.182 30.182 31.207 -1.026 RESID 567 (Q): H 8.489 8.489 8.213 0.276 RESID 568 (D): N 121.881 121.881 127.168 -5.287 RESID 568 (D): HA 4.783 4.783 4.522 0.261 RESID 568 (D): C 176.715 176.715 175.933 0.782 RESID 568 (D): CA 56.167 56.167 56.935 -0.768 RESID 568 (D): CB 40.239 40.239 41.831 -1.592 RESID 568 (D): H 8.780 8.780 8.757 0.023 RESID 569 (A): N 122.696 122.696 126.244 -3.548 RESID 569 (A): HA 4.352 4.352 4.284 0.068 RESID 569 (A): C 175.165 175.165 177.403 -2.238 RESID 569 (A): CA 50.493 50.493 51.773 -1.280 RESID 569 (A): CB 21.735 21.735 20.522 1.213 RESID 569 (A): H 8.463 8.463 8.213 0.250 RESID 570 (E): N 120.083 120.083 117.928 2.155 RESID 570 (E): HA 4.351 4.351 4.457 -0.106 RESID 570 (E): C 174.683 174.683 177.003 -2.320 RESID 570 (E): CA 57.525 57.525 56.396 1.129 RESID 570 (E): CB 27.231 27.231 30.450 -3.219 RESID 570 (E): H 10.398 10.398 8.724 1.674 RESID 571 (I): N 119.363 119.363 119.966 -0.603 RESID 571 (I): HA 4.379 4.379 4.203 0.176 RESID 571 (I): C 174.913 174.913 176.225 -1.312 RESID 571 (I): CA 58.820 58.820 61.986 -3.166 RESID 571 (I): CB 39.586 39.586 37.908 1.678 RESID 571 (I): H 6.526 6.526 7.914 -1.388 RESID 572 (S): N 121.258 121.258 115.139 6.119 RESID 572 (S): HA 4.352 4.352 4.590 -0.238 RESID 572 (S): C 175.617 175.617 174.124 1.493 RESID 572 (S): CA 60.125 60.125 58.958 1.167 RESID 572 (S): CB 63.063 63.063 63.723 -0.660 RESID 572 (S): H 8.618 8.618 8.156 0.462 RESID 573 (G): N 111.836 111.836 111.818 0.018 RESID 573 (G): C 173.828 173.828 173.116 0.712 RESID 573 (G): CA 44.855 44.855 45.324 -0.469 RESID 573 (G): H 8.691 8.691 8.730 -0.039 RESID 574 (Y): N 116.297 116.297 120.959 -4.662 RESID 574 (Y): HA 5.761 5.761 5.026 0.735 RESID 574 (Y): C 175.520 175.520 174.298 1.222 RESID 574 (Y): CA 56.519 56.519 57.210 -0.691 RESID 574 (Y): CB 41.917 41.917 41.227 0.690 RESID 574 (Y): H 7.854 7.854 7.712 0.142 RESID 575 (A): N 126.117 126.117 123.850 2.267 RESID 575 (A): HA 5.407 5.407 5.298 0.109 RESID 575 (A): C 176.096 176.096 175.226 0.870 RESID 575 (A): CA 50.372 50.372 50.312 0.060 RESID 575 (A): CB 24.366 24.366 21.871 2.495 RESID 576 (K): HA 5.710 5.710 5.328 0.382 RESID 576 (K): C 173.794 173.794 174.575 -0.781 RESID 576 (K): CA 55.390 55.390 55.162 0.228 RESID 576 (K): CB 36.941 36.941 36.345 0.596 RESID 577 (I): N 120.000 120.000 119.857 0.143 RESID 577 (I): HA 4.445 4.445 4.594 -0.149 RESID 577 (I): C 171.242 171.242 173.147 -1.905 RESID 577 (I): CA 60.380 60.380 60.161 0.219 RESID 577 (I): CB 42.316 42.316 42.357 -0.041 RESID 577 (I): H 8.041 8.041 8.851 -0.810 RESID 578 (T): N 122.357 122.357 121.037 1.320 RESID 578 (T): HA 5.344 5.344 5.360 -0.016 RESID 578 (T): C 173.601 173.601 173.836 -0.235 RESID 578 (T): CA 61.849 61.849 60.953 0.896 RESID 578 (T): CB 70.593 70.593 70.979 -0.386 RESID 578 (T): H 8.043 8.043 8.275 -0.232 RESID 579 (V): N 126.489 126.489 125.919 0.570 RESID 579 (V): HA 4.140 4.140 4.123 0.017 RESID 579 (V): C 174.015 174.015 174.403 -0.388 RESID 579 (V): CA 60.252 60.252 60.539 -0.287 RESID 579 (V): CB 35.153 35.153 35.206 -0.053 RESID 579 (V): H 9.349 9.349 8.425 0.924 RESID 580 (D): N 126.891 126.891 127.914 -1.023 RESID 580 (D): HA 4.867 4.867 5.064 -0.197 RESID 580 (D): C 176.752 176.752 176.244 0.508 RESID 580 (D): CA 53.526 53.526 53.980 -0.454 RESID 580 (D): CB 41.816 41.816 41.032 0.784 RESID 580 (D): H 8.616 8.616 8.482 0.134 RESID 581 (I): N 118.893 118.893 118.378 0.515 RESID 581 (I): HA 4.588 4.588 4.281 0.307 RESID 581 (I): C 176.717 176.717 176.132 0.585 RESID 581 (I): CA 60.101 60.101 61.035 -0.934 RESID 581 (I): CB 38.055 38.055 39.012 -0.957 RESID 581 (I): H 8.627 8.627 7.765 0.862 RESID 582 (G): N 114.728 114.728 110.643 4.085 RESID 582 (G): C 174.442 174.442 175.440 -0.998 RESID 582 (G): CA 47.605 47.605 45.185 2.420 RESID 582 (G): H 9.075 9.075 8.072 1.003 RESID 583 (S): N 120.404 120.404 116.484 3.920 RESID 583 (S): HA 4.549 4.549 4.046 0.503 RESID 583 (S): C 175.149 175.149 173.116 2.033 RESID 583 (S): CA 58.133 58.133 59.369 -1.236 RESID 583 (S): CB 63.647 63.647 62.683 0.964 RESID 583 (S): H 8.812 8.812 8.745 0.067 RESID 584 (A): N 125.527 125.527 122.237 3.290 RESID 584 (A): HA 4.417 4.417 4.703 -0.286 RESID 584 (A): C 175.867 175.867 175.654 0.213 RESID 584 (A): CA 52.367 52.367 51.608 0.759 RESID 584 (A): CB 20.064 20.064 21.497 -1.433 RESID 584 (A): H 7.820 7.820 7.528 0.292 RESID 585 (S): N 109.786 109.786 114.360 -4.574 RESID 585 (S): HA 4.564 4.564 4.527 0.037 RESID 585 (S): C 173.978 173.978 173.196 0.782 RESID 585 (S): CA 58.220 58.220 58.725 -0.505 RESID 585 (S): CB 64.962 64.962 64.701 0.261 RESID 585 (S): H 8.785 8.785 8.443 0.342 RESID 586 (Q): N 116.690 116.690 119.257 -2.567 RESID 586 (Q): HA 5.148 5.148 4.939 0.208 RESID 586 (Q): C 172.923 172.923 173.148 -0.225 RESID 586 (Q): CA 53.996 53.996 55.275 -1.279 RESID 586 (Q): CB 34.540 34.540 33.133 1.407 RESID 586 (Q): H 7.144 7.144 7.525 -0.381 RESID 587 (L): N 123.011 123.011 123.135 -0.124 RESID 587 (L): HA 4.668 4.668 5.044 -0.376 RESID 587 (L): C 173.426 173.426 174.275 -0.849 RESID 587 (L): CA 53.378 53.378 54.012 -0.634 RESID 587 (L): CB 47.658 47.658 46.080 1.578 RESID 587 (L): H 9.226 9.226 9.204 0.022 RESID 588 (E): N 129.185 129.185 124.399 4.786 RESID 588 (E): HA 5.309 5.309 5.239 0.070 RESID 588 (E): C 175.409 175.409 174.966 0.443 RESID 588 (E): CA 54.650 54.650 53.957 0.693 RESID 588 (E): CB 32.048 32.048 31.639 0.409 RESID 588 (E): H 8.830 8.830 8.620 0.210 RESID 589 (A): N 126.011 126.011 125.232 0.779 RESID 589 (A): HA 5.903 5.903 5.203 0.700 RESID 589 (A): C 174.861 174.861 175.583 -0.722 RESID 589 (A): CA 51.147 51.147 51.404 -0.257 RESID 589 (A): CB 24.857 24.857 22.731 2.126 RESID 589 (A): H 9.748 9.748 8.446 1.302 RESID 590 (A): N 120.783 120.783 125.015 -4.232 RESID 590 (A): HA 4.817 4.817 5.383 -0.566 RESID 590 (A): C 174.731 174.731 175.278 -0.547 RESID 590 (A): CA 51.128 51.128 50.414 0.714 RESID 590 (A): CB 23.100 23.100 22.326 0.774 RESID 590 (A): H 9.392 9.392 8.871 0.521 RESID 591 (F): N 116.572 116.572 118.161 -1.589 RESID 591 (F): HA 6.007 6.007 5.011 0.996 RESID 591 (F): C 175.059 175.059 174.249 0.810 RESID 591 (F): CA 56.456 56.456 56.396 0.060 RESID 591 (F): CB 43.323 43.323 42.556 0.767 RESID 591 (F): H 8.394 8.394 8.935 -0.541 RESID 592 (N): N 116.166 116.166 119.484 -3.318 RESID 592 (N): HA 5.164 5.164 5.299 -0.135 RESID 592 (N): C 172.073 172.073 174.157 -2.084 RESID 592 (N): CA 53.727 53.727 52.252 1.475 RESID 592 (N): CB 41.232 41.232 40.858 0.374 RESID 592 (N): H 9.117 9.117 8.902 0.215 RESID 593 (D): N 118.039 118.039 121.502 -3.463 RESID 593 (D): HA 4.219 4.219 4.385 -0.166 RESID 593 (D): C 177.248 177.248 177.206 0.042 RESID 593 (D): CA 52.251 52.251 54.518 -2.267 RESID 593 (D): CB 40.722 40.722 41.064 -0.342 RESID 593 (D): H 7.558 7.558 8.436 -0.878 RESID 594 (G): N 110.622 110.622 106.321 4.301 RESID 594 (G): C 173.126 173.126 173.415 -0.289 RESID 594 (G): CA 45.529 45.529 45.115 0.414 RESID 594 (G): H 8.742 8.742 8.295 0.447 RESID 595 (N): N 120.863 120.863 118.364 2.499 RESID 595 (N): HA 4.757 4.757 4.820 -0.063 RESID 595 (N): C 174.434 174.434 174.273 0.161 RESID 595 (N): CA 52.167 52.167 52.871 -0.704 RESID 595 (N): CB 39.388 39.388 39.651 -0.263 RESID 595 (N): H 8.424 8.424 7.810 0.614 RESID 596 (N): N 113.308 113.308 118.247 -4.939 RESID 596 (N): HA 4.230 4.230 4.643 -0.413 RESID 596 (N): C 173.796 173.796 174.425 -0.629 RESID 596 (N): CA 54.425 54.425 54.390 0.035 RESID 596 (N): CB 38.153 38.153 37.046 1.107 RESID 596 (N): H 8.744 8.744 8.863 -0.119 RESID 597 (N): N 118.418 118.418 118.781 -0.363 RESID 597 (N): HA 5.118 5.118 4.993 0.125 RESID 597 (N): C 173.474 173.474 173.681 -0.207 RESID 597 (N): CA 53.138 53.138 52.197 0.941 RESID 597 (N): CB 38.622 38.622 38.483 0.139 RESID 597 (N): H 8.032 8.032 8.349 -0.317 RESID 598 (W): N 120.990 120.990 121.880 -0.890 RESID 598 (W): HA 4.856 4.856 5.105 -0.249 RESID 598 (W): C 176.220 176.220 176.357 -0.137 RESID 598 (W): CA 57.233 57.233 56.666 0.567 RESID 598 (W): CB 32.219 32.219 31.390 0.829 RESID 598 (W): H 8.842 8.842 8.386 0.456 RESID 599 (D): N 122.210 122.210 120.365 1.845 RESID 599 (D): HA 5.247 5.247 4.998 0.249 RESID 599 (D): CA 53.246 53.246 54.274 -1.028 RESID 599 (D): CB 41.898 41.898 42.823 -0.925 RESID 599 (D): H 9.831 9.831 9.225 0.606 RESID 600 (S): N 117.252 117.252 116.122 1.130 RESID 600 (S): HA 5.141 5.141 4.489 0.652 RESID 600 (S): CA 55.907 55.907 61.276 -5.369 RESID 600 (S): H 9.328 9.328 8.990 0.338 RESID 601 (N): N 123.197 123.197 114.574 8.623 RESID 601 (N): HA 4.429 4.429 4.733 -0.304 RESID 601 (N): C 176.895 176.895 174.913 1.982 RESID 601 (N): CA 53.093 53.093 54.672 -1.579 RESID 601 (N): CB 39.150 39.150 37.880 1.270 RESID 601 (N): H 8.715 8.715 8.529 0.186 RESID 602 (N): N 116.099 116.099 116.129 -0.030 RESID 602 (N): HA 4.444 4.444 4.852 -0.408 RESID 602 (N): C 176.304 176.304 173.777 2.527 RESID 602 (N): CA 54.465 54.465 54.292 0.173 RESID 602 (N): CB 37.277 37.277 38.931 -1.654 RESID 602 (N): H 9.184 9.184 8.501 0.683 RESID 603 (T): N 110.445 110.445 113.937 -3.492 RESID 603 (T): HA 3.835 3.835 4.512 -0.677 RESID 603 (T): C 173.186 173.186 172.455 0.731 RESID 603 (T): CA 65.006 65.006 62.619 2.387 RESID 603 (T): CB 69.653 69.653 69.560 0.093 RESID 603 (T): H 7.829 7.829 7.716 0.113 RESID 604 (K): N 121.909 121.909 122.392 -0.483 RESID 604 (K): HA 4.137 4.137 4.374 -0.237 RESID 604 (K): C 177.262 177.262 175.334 1.928 RESID 604 (K): CA 57.767 57.767 56.258 1.509 RESID 604 (K): CB 32.376 32.376 33.010 -0.634 RESID 604 (K): H 7.714 7.714 7.827 -0.113 RESID 605 (N): N 108.823 108.823 119.050 -10.227 RESID 605 (N): HA 3.940 3.940 4.418 -0.478 RESID 605 (N): C 171.742 171.742 175.068 -3.326 RESID 605 (N): CA 54.159 54.159 53.485 0.674 RESID 605 (N): CB 39.027 39.027 38.852 0.175 RESID 605 (N): H 8.274 8.274 8.127 0.147 RESID 606 (Y): N 117.628 117.628 116.849 0.779 RESID 606 (Y): HA 4.827 4.827 4.537 0.290 RESID 606 (Y): C 174.468 174.468 174.220 0.248 RESID 606 (Y): CA 57.569 57.569 57.404 0.165 RESID 606 (Y): CB 41.555 41.555 40.717 0.838 RESID 606 (Y): H 9.055 9.055 8.535 0.520 RESID 607 (L): N 121.811 121.811 121.296 0.515 RESID 607 (L): HA 5.303 5.303 4.218 1.085 RESID 607 (L): C 175.673 175.673 175.315 0.358 RESID 607 (L): CA 53.244 53.244 53.977 -0.734 RESID 607 (L): CB 43.971 43.971 42.971 1.000 RESID 607 (L): H 7.983 7.983 8.335 -0.352 RESID 608 (F): N 121.390 121.390 123.846 -2.456 RESID 608 (F): HA 4.827 4.827 4.959 -0.132 RESID 608 (F): C 175.786 175.786 174.590 1.196 RESID 608 (F): CA 56.851 56.851 56.124 0.727 RESID 608 (F): CB 42.563 42.563 42.795 -0.232 RESID 608 (F): H 9.240 9.240 8.816 0.424 RESID 609 (S): N 117.589 117.589 115.636 1.953 RESID 609 (S): HA 4.979 4.979 4.787 0.192 RESID 609 (S): C 173.269 173.269 174.520 -1.251 RESID 609 (S): CA 57.811 57.811 56.312 1.498 RESID 609 (S): CB 64.856 64.856 64.729 0.127 RESID 609 (S): H 8.948 8.948 8.622 0.326 RESID 610 (T): N 112.845 112.845 113.581 -0.736 RESID 610 (T): HA 3.871 3.871 4.137 -0.266 RESID 610 (T): C 174.439 174.439 175.389 -0.950 RESID 610 (T): CA 64.353 64.353 63.330 1.024 RESID 610 (T): CB 69.421 69.421 69.388 0.033 RESID 611 (G): N 112.157 112.157 110.365 1.792 RESID 611 (G): C 174.430 174.430 172.777 1.653 RESID 611 (G): CA 43.866 43.866 44.792 -0.926 RESID 611 (G): H 8.468 8.468 8.127 0.341 RESID 612 (T): N 120.992 120.992 119.772 1.220 RESID 612 (T): HA 5.483 5.483 5.046 0.437 RESID 612 (T): C 174.819 174.819 173.572 1.247 RESID 612 (T): CA 62.563 62.563 62.190 0.373 RESID 612 (T): CB 70.093 70.093 70.831 -0.738 RESID 612 (T): H 8.736 8.736 8.259 0.477 RESID 613 (S): N 122.602 122.602 120.468 2.134 RESID 613 (S): HA 5.489 5.489 4.765 0.724 RESID 613 (S): C 172.064 172.064 172.537 -0.473 RESID 613 (S): CA 58.813 58.813 56.933 1.880 RESID 613 (S): CB 67.694 67.694 64.912 2.782 RESID 613 (S): H 9.051 9.051 9.184 -0.133 RESID 614 (T): N 117.759 117.759 119.565 -1.806 RESID 614 (T): HA 5.256 5.256 5.137 0.119 RESID 614 (T): C 173.632 173.632 172.544 1.088 RESID 614 (T): CA 62.724 62.724 61.807 0.917 RESID 614 (T): CB 70.908 70.908 71.168 -0.260 RESID 614 (T): H 9.523 9.523 8.521 1.002 RESID 615 (Y): N 131.519 131.519 128.240 3.279 RESID 615 (Y): HA 5.213 5.213 4.802 0.411 RESID 615 (Y): C 172.999 172.999 173.198 -0.199 RESID 615 (Y): CA 57.163 57.163 56.038 1.125 RESID 615 (Y): CB 41.569 41.569 41.081 0.488 RESID 615 (Y): H 10.029 10.029 9.635 0.394 RESID 616 (T): N 124.674 124.674 124.616 0.058 RESID 616 (T): HA 4.370 4.370 4.464 -0.094 RESID 616 (T): CA 58.725 58.725 58.703 0.022 RESID 616 (T): CB 70.070 70.070 69.514 0.556 RESID 616 (T): H 8.027 8.027 8.485 -0.458 RESID 617 (P): HA 4.092 4.092 4.121 -0.029 RESID 617 (P): C 177.011 177.011 176.527 0.484 RESID 617 (P): CA 62.887 62.887 62.012 0.875 RESID 617 (P): CB 32.324 32.324 32.233 0.092 RESID 618 (G): N 108.881 108.881 109.447 -0.566 RESID 618 (G): C 173.673 173.673 174.386 -0.713 RESID 618 (G): CA 43.996 43.996 44.120 -0.124 RESID 618 (G): H 8.261 8.261 8.216 0.045 RESID 619 (S): N 114.743 114.743 117.257 -2.514 RESID 619 (S): HA 4.537 4.537 4.493 0.044 RESID 619 (S): C 175.706 175.706 174.372 1.334 RESID 619 (S): CA 57.617 57.617 57.958 -0.341 RESID 619 (S): CB 64.294 64.294 62.620 1.674 RESID 619 (S): H 8.380 8.380 8.522 -0.142 RESID 620 (N): N 121.360 121.360 118.232 3.128 RESID 620 (N): HA 4.412 4.412 4.582 -0.170 RESID 620 (N): C 175.289 175.289 175.977 -0.688 RESID 620 (N): CA 54.353 54.353 54.493 -0.140 RESID 620 (N): CB 37.733 37.733 38.670 -0.937 RESID 620 (N): H 9.296 9.296 8.173 1.123 RESID 621 (G): N 105.883 105.883 108.375 -2.492 RESID 621 (G): C 174.510 174.510 173.301 1.209 RESID 621 (G): CA 45.229 45.229 45.641 -0.412 RESID 621 (G): H 8.528 8.528 9.013 -0.485 RESID 622 (A): N 123.803 123.803 123.995 -0.192 RESID 622 (A): HA 4.416 4.416 4.677 -0.261 RESID 622 (A): C 176.820 176.820 176.391 0.429 RESID 622 (A): CA 51.851 51.851 50.408 1.443 RESID 622 (A): CB 19.804 19.804 19.989 -0.185 RESID 622 (A): H 7.486 7.486 7.839 -0.353 RESID 623 (A): N 123.284 123.284 127.590 -4.306 RESID 623 (A): HA 4.590 4.590 4.332 0.258 RESID 623 (A): C 178.770 178.770 177.875 0.895 RESID 623 (A): CA 52.627 52.627 52.778 -0.151 RESID 623 (A): CB 20.087 20.087 19.681 0.406 RESID 623 (A): H 8.397 8.397 8.690 -0.293 RESID 624 (G): N 108.970 108.970 107.706 1.264 RESID 624 (G): C 173.156 173.156 173.333 -0.177 RESID 624 (G): CA 44.857 44.857 44.644 0.213 RESID 624 (G): H 8.438 8.438 8.483 -0.045 RESID 625 (T): N 108.929 108.929 110.420 -1.491 RESID 625 (T): HA 4.603 4.603 4.594 0.009 RESID 625 (T): C 172.765 172.765 172.678 0.087 RESID 625 (T): CA 60.350 60.350 60.770 -0.420 RESID 625 (T): CB 72.295 72.295 72.043 0.252 RESID 625 (T): H 7.833 7.833 7.577 0.256 RESID 626 (I): N 123.623 123.623 120.104 3.519 RESID 626 (I): HA 4.817 4.817 5.049 -0.232 RESID 626 (I): C 175.596 175.596 175.532 0.064 RESID 626 (I): CA 61.049 61.049 59.807 1.242 RESID 626 (I): CB 41.178 41.178 39.726 1.452 RESID 626 (I): H 8.594 8.594 8.340 0.254 RESID 627 (R): N 127.431 127.431 127.752 -0.321 RESID 627 (R): HA 4.935 4.935 4.684 0.251 RESID 627 (R): C 175.183 175.183 175.521 -0.338 RESID 627 (R): CA 53.768 53.768 54.038 -0.270 RESID 627 (R): CB 33.776 33.776 32.347 1.429 RESID 627 (R): H 8.979 8.979 8.863 0.116 RESID 628 (T): N 118.452 118.452 118.235 0.217 RESID 628 (T): HA 4.410 4.410 4.355 0.055 RESID 628 (T): C 174.845 174.845 175.020 -0.175 RESID 628 (T): CA 63.962 63.962 62.021 1.941 RESID 628 (T): CB 69.488 69.488 69.216 0.272 RESID 628 (T): H 8.697 8.697 8.484 0.213 RESID 629 (G): N 114.137 114.137 110.708 3.429 RESID 629 (G): C 171.903 171.903 173.155 -1.252 RESID 629 (G): CA 43.747 43.747 44.228 -0.481 RESID 629 (G): H 8.626 8.626 8.074 0.552 RESID 630 (A): N 120.627 120.627 124.433 -3.806 RESID 630 (A): HA 3.692 3.692 4.113 -0.421 RESID 630 (A): CA 49.428 49.428 50.813 -1.385 RESID 630 (A): CB 18.071 18.071 18.803 -0.732 RESID 630 (A): H 7.980 7.980 8.089 -0.109 RESID 631 (P): HA 4.125 4.125 4.291 -0.166 RESID 631 (P): C 175.721 175.721 175.951 -0.230 RESID 631 (P): CA 62.940 62.940 62.329 0.611 RESID 631 (P): CB 31.745 31.745 32.827 -1.082 RESID 632 (S): N 113.689 113.689 116.874 -3.185 RESID 632 (S): HA 4.295 4.295 4.484 -0.189 RESID 632 (S): C 173.816 173.816 174.336 -0.520 RESID 632 (S): CA 57.689 57.689 58.374 -0.685 RESID 632 (S): CB 64.133 64.133 63.904 0.230 RESID 632 (S): H 7.969 7.969 8.219 -0.250 N HA C CA CB H RESID 532 (T): -0.971 0.385 -0.455 -1.702 0.555 0.131 RESID 533 (T): -0.843 0.216 0.686 -2.208 1.224 0.086 RESID 534 (N): -2.416 0.058 0.131 -0.340 -0.519 0.409 RESID 535 (K): 2.900 0.412 0.619 -1.046 0.136 0.141 RESID 536 (V): 3.912 0.018 -0.310 0.596 1.826 0.084 RESID 537 (T): 1.139 0.080 -0.801 0.046 0.396 0.455 RESID 538 (V): 0.308 -0.318 1.227 0.295 -0.138 -0.354 RESID 539 (Y): -0.772 -0.096 -0.338 0.459 -1.270 0.330 RESID 540 (Y): 0.508 -0.744 -0.684 0.950 -0.021 0.441 RESID 541 (K): 4.475 -0.432 -2.310 0.716 -0.402 0.317 RESID 542 (K): -2.562 -0.519 3.851 -4.327 -1.244 -0.301 RESID 543 (G): 0.041 ----- 1.021 1.617 ----- -0.434 RESID 544 (F): 1.506 -0.054 -0.285 -1.760 -2.115 -0.117 RESID 545 (N): 3.306 -0.484 2.097 2.736 -1.995 -0.127 RESID 546 (S): -2.322 0.087 ----- -3.562 0.172 ----- RESID 547 (P): ----- 0.132 0.529 0.187 0.236 ----- RESID 548 (Y): 2.826 0.427 0.067 -0.991 -1.961 0.513 RESID 549 (I): 0.348 0.512 -1.638 -0.506 0.181 ----- RESID 550 (H): 6.726 0.706 1.737 -0.246 1.986 0.729 RESID 551 (Y): -0.902 0.604 0.502 1.922 1.369 -0.016 RESID 552 (R): -2.933 0.041 ----- -0.113 -1.247 -0.286 RESID 553 (P): ----- 0.069 -0.130 0.078 -0.935 ----- RESID 554 (A): 0.432 0.105 1.072 -0.459 -0.753 0.215 RESID 555 (G): 6.222 ----- 1.122 1.036 ----- 0.631 RESID 556 (G): -1.685 ----- 0.186 -1.364 ----- 0.541 RESID 557 (S): 3.146 0.114 1.228 0.287 0.498 0.998 RESID 558 (W): 2.552 -0.291 2.065 1.480 0.070 -0.224 RESID 559 (T): -8.698 -0.235 0.144 -2.387 0.885 -0.493 RESID 560 (A): -1.567 0.223 1.831 -0.175 -0.683 0.041 RESID 561 (A): 1.759 -0.045 ----- 1.672 -2.275 0.588 RESID 562 (P): ----- -0.412 -3.531 1.357 -0.019 ----- RESID 563 (G): 2.520 ----- -0.343 -2.149 ----- 0.896 RESID 564 (V): 5.368 0.049 0.077 1.653 -0.537 ----- RESID 565 (K): 4.004 -0.518 0.769 2.336 0.789 0.250 RESID 566 (M): 1.682 0.204 0.124 -0.384 2.654 -0.070 RESID 567 (Q): -2.851 -0.006 0.554 -0.060 -1.026 0.276 RESID 568 (D): -5.287 0.261 0.782 -0.768 -1.592 0.023 RESID 569 (A): -3.548 0.068 -2.238 -1.280 1.213 0.250 RESID 570 (E): 2.155 -0.106 -2.320 1.129 -3.219 1.674 RESID 571 (I): -0.603 0.176 -1.312 -3.166 1.678 -1.388 RESID 572 (S): 6.119 -0.238 1.493 1.167 -0.660 0.462 RESID 573 (G): 0.018 ----- 0.712 -0.469 ----- -0.039 RESID 574 (Y): -4.662 0.735 1.222 -0.691 0.690 0.142 RESID 575 (A): 2.267 0.109 0.870 0.060 2.495 ----- RESID 576 (K): ----- 0.382 -0.781 0.228 0.596 ----- RESID 577 (I): 0.143 -0.149 -1.905 0.219 -0.041 -0.810 RESID 578 (T): 1.320 -0.016 -0.235 0.896 -0.386 -0.232 RESID 579 (V): 0.570 0.017 -0.388 -0.287 -0.053 0.924 RESID 580 (D): -1.023 -0.197 0.508 -0.454 0.784 0.134 RESID 581 (I): 0.515 0.307 0.585 -0.934 -0.957 0.862 RESID 582 (G): 4.085 ----- -0.998 2.420 ----- 1.003 RESID 583 (S): 3.920 0.503 2.033 -1.236 0.964 0.067 RESID 584 (A): 3.290 -0.286 0.213 0.759 -1.433 0.292 RESID 585 (S): -4.574 0.037 0.782 -0.505 0.261 0.342 RESID 586 (Q): -2.567 0.208 -0.225 -1.279 1.407 -0.381 RESID 587 (L): -0.124 -0.376 -0.849 -0.634 1.578 0.022 RESID 588 (E): 4.786 0.070 0.443 0.693 0.409 0.210 RESID 589 (A): 0.779 0.700 -0.722 -0.257 2.126 1.302 RESID 590 (A): -4.232 -0.566 -0.547 0.714 0.774 0.521 RESID 591 (F): -1.589 0.996 0.810 0.060 0.767 -0.541 RESID 592 (N): -3.318 -0.135 -2.084 1.475 0.374 0.215 RESID 593 (D): -3.463 -0.166 0.042 -2.267 -0.342 -0.878 RESID 594 (G): 4.301 ----- -0.289 0.414 ----- 0.447 RESID 595 (N): 2.499 -0.063 0.161 -0.704 -0.263 0.614 RESID 596 (N): -4.939 -0.413 -0.629 0.035 1.107 -0.119 RESID 597 (N): -0.363 0.125 -0.207 0.941 0.139 -0.317 RESID 598 (W): -0.890 -0.249 -0.137 0.567 0.829 0.456 RESID 599 (D): 1.845 0.249 ----- -1.028 -0.925 0.606 RESID 600 (S): 1.130 0.652 ----- -5.369 ----- 0.338 RESID 601 (N): 8.623 -0.304 1.982 -1.579 1.270 0.186 RESID 602 (N): -0.030 -0.408 2.527 0.173 -1.654 0.683 RESID 603 (T): -3.492 -0.677 0.731 2.387 0.093 0.113 RESID 604 (K): -0.483 -0.237 1.928 1.509 -0.634 -0.113 RESID 605 (N): -10.227 -0.478 -3.326 0.674 0.175 0.147 RESID 606 (Y): 0.779 0.290 0.248 0.165 0.838 0.520 RESID 607 (L): 0.515 1.085 0.358 -0.734 1.000 -0.352 RESID 608 (F): -2.456 -0.132 1.196 0.727 -0.232 0.424 RESID 609 (S): 1.953 0.192 -1.251 1.498 0.127 0.326 RESID 610 (T): -0.736 -0.266 -0.950 1.024 0.033 ----- RESID 611 (G): 1.792 ----- 1.653 -0.926 ----- 0.341 RESID 612 (T): 1.220 0.437 1.247 0.373 -0.738 0.477 RESID 613 (S): 2.134 0.724 -0.473 1.880 2.782 -0.133 RESID 614 (T): -1.806 0.119 1.088 0.917 -0.260 1.002 RESID 615 (Y): 3.279 0.411 -0.199 1.125 0.488 0.394 RESID 616 (T): 0.058 -0.094 ----- 0.022 0.556 -0.458 RESID 617 (P): ----- -0.029 0.484 0.875 0.092 ----- RESID 618 (G): -0.566 ----- -0.713 -0.124 ----- 0.045 RESID 619 (S): -2.514 0.044 1.334 -0.341 1.674 -0.142 RESID 620 (N): 3.128 -0.170 -0.688 -0.140 -0.937 1.123 RESID 621 (G): -2.492 ----- 1.209 -0.412 ----- -0.485 RESID 622 (A): -0.192 -0.261 0.429 1.443 -0.185 -0.353 RESID 623 (A): -4.306 0.258 0.895 -0.151 0.406 -0.293 RESID 624 (G): 1.264 ----- -0.177 0.213 ----- -0.045 RESID 625 (T): -1.491 0.009 0.087 -0.420 0.252 0.256 RESID 626 (I): 3.519 -0.232 0.064 1.242 1.452 0.254 RESID 627 (R): -0.321 0.251 -0.338 -0.270 1.429 0.116 RESID 628 (T): 0.217 0.055 -0.175 1.941 0.272 0.213 RESID 629 (G): 3.429 ----- -1.252 -0.481 ----- 0.552 RESID 630 (A): -3.806 -0.421 ----- -1.385 -0.732 -0.109 RESID 631 (P): ----- -0.166 -0.230 0.611 -1.082 ----- RESID 632 (S): -3.185 -0.189 -0.520 -0.685 0.230 -0.250 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 95 Average Difference: -0.206 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 113 Average Difference: -0.033 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 95 Average Difference: -0.130 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 102 Average Difference: 0.028 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 88 Average Difference: -0.124 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 90 Average Difference: -0.181 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 175.054 -0.745 RESID 531 (G): CA 45.176 45.176 46.284 -1.108 RESID 532 (T): N 113.802 113.802 113.851 -0.049 RESID 532 (T): HA 4.429 4.429 3.927 0.502 RESID 532 (T): C 174.430 174.430 175.094 -0.664 RESID 532 (T): CA 61.577 61.577 63.720 -2.143 RESID 532 (T): CB 69.849 69.849 66.842 3.007 RESID 532 (T): H 8.140 8.140 7.758 0.382 RESID 533 (T): N 115.407 115.407 115.146 0.261 RESID 533 (T): HA 4.350 4.350 4.189 0.161 RESID 533 (T): C 173.831 173.831 174.417 -0.586 RESID 533 (T): CA 60.266 60.266 64.949 -4.683 RESID 533 (T): CB 69.788 69.788 69.331 0.457 RESID 533 (T): H 8.019 8.019 7.849 0.170 RESID 534 (N): N 121.822 121.822 118.427 3.395 RESID 534 (N): HA 4.836 4.836 5.018 -0.182 RESID 534 (N): C 174.057 174.057 173.591 0.466 RESID 534 (N): CA 52.686 52.686 52.760 -0.074 RESID 534 (N): CB 39.156 39.156 40.541 -1.385 RESID 534 (N): H 8.863 8.863 8.238 0.625 RESID 535 (K): N 119.369 119.369 118.692 0.677 RESID 535 (K): HA 5.185 5.185 5.001 0.184 RESID 535 (K): C 175.924 175.924 174.976 0.948 RESID 535 (K): CA 54.531 54.531 55.183 -0.652 RESID 535 (K): CB 36.016 36.016 36.334 -0.318 RESID 535 (K): H 8.347 8.347 8.317 0.030 RESID 536 (V): N 123.112 123.112 119.145 3.967 RESID 536 (V): HA 4.573 4.573 4.598 -0.025 RESID 536 (V): C 174.602 174.602 174.963 -0.361 RESID 536 (V): CA 61.145 61.145 60.519 0.626 RESID 536 (V): CB 34.773 34.773 31.865 2.908 RESID 536 (V): H 8.828 8.828 9.093 -0.265 RESID 537 (T): N 125.255 125.255 124.937 0.318 RESID 537 (T): HA 5.396 5.396 5.248 0.148 RESID 537 (T): C 173.129 173.129 173.893 -0.764 RESID 537 (T): CA 61.611 61.611 62.851 -1.240 RESID 537 (T): CB 70.113 70.113 70.097 0.016 RESID 537 (T): H 8.914 8.914 8.364 0.550 RESID 538 (V): N 126.696 126.696 126.237 0.459 RESID 538 (V): HA 4.534 4.534 4.659 -0.125 RESID 538 (V): C 175.565 175.565 174.486 1.079 RESID 538 (V): CA 60.879 60.879 61.209 -0.329 RESID 538 (V): CB 35.179 35.179 34.952 0.227 RESID 538 (V): H 8.585 8.585 8.960 -0.375 RESID 539 (Y): N 124.488 124.488 126.636 -2.148 RESID 539 (Y): HA 5.258 5.258 5.398 -0.140 RESID 539 (Y): C 174.309 174.309 175.101 -0.792 RESID 539 (Y): CA 57.266 57.266 56.287 0.979 RESID 539 (Y): CB 40.410 40.410 40.006 0.404 RESID 539 (Y): H 9.111 9.111 9.021 0.090 RESID 540 (Y): N 125.848 125.848 127.087 -1.239 RESID 540 (Y): HA 5.026 5.026 5.708 -0.682 RESID 540 (Y): C 173.346 173.346 173.910 -0.564 RESID 540 (Y): CA 56.602 56.602 55.593 1.009 RESID 540 (Y): CB 42.958 42.958 42.639 0.319 RESID 540 (Y): H 9.580 9.580 9.064 0.516 RESID 541 (K): N 131.489 131.489 127.526 3.963 RESID 541 (K): HA 3.452 3.452 3.616 -0.164 RESID 541 (K): C 172.904 172.904 174.859 -1.955 RESID 541 (K): CA 55.715 55.715 54.819 0.896 RESID 541 (K): CB 33.097 33.097 33.160 -0.063 RESID 541 (K): H 8.406 8.406 7.569 0.837 RESID 542 (K): N 125.132 125.132 127.763 -2.631 RESID 542 (K): HA 3.938 3.938 4.439 -0.501 RESID 542 (K): C 180.078 180.078 176.056 4.022 RESID 542 (K): CA 52.436 52.436 56.541 -4.105 RESID 542 (K): CB 31.605 31.605 32.905 -1.300 RESID 542 (K): H 7.515 7.515 7.818 -0.303 RESID 543 (G): N 112.724 112.724 113.028 -0.304 RESID 543 (G): C 174.151 174.151 172.726 1.425 RESID 543 (G): CA 46.290 46.290 45.090 1.200 RESID 543 (G): H 7.629 7.629 8.064 -0.435 RESID 544 (F): N 121.583 121.583 120.841 0.742 RESID 544 (F): HA 4.722 4.722 4.778 -0.056 RESID 544 (F): C 175.876 175.876 175.088 0.788 RESID 544 (F): CA 57.110 57.110 58.400 -1.290 RESID 544 (F): CB 38.391 38.391 40.964 -2.573 RESID 544 (F): H 8.557 8.557 8.476 0.081 RESID 545 (N): N 117.559 117.559 116.880 0.679 RESID 545 (N): HA 4.464 4.464 4.907 -0.443 RESID 545 (N): C 176.289 176.289 173.867 2.422 RESID 545 (N): CA 56.420 56.420 53.229 3.191 RESID 545 (N): CB 39.263 39.263 39.482 -0.219 RESID 545 (N): H 8.561 8.561 8.311 0.250 RESID 546 (S): N 112.901 112.901 113.055 -0.154 RESID 546 (S): HA 4.862 4.862 4.290 0.572 RESID 546 (S): CA 53.586 53.586 57.773 -4.187 RESID 546 (S): CB 63.708 63.708 61.861 1.847 RESID 547 (P): HA 4.593 4.593 4.384 0.209 RESID 547 (P): C 175.806 175.806 175.326 0.480 RESID 547 (P): CA 62.521 62.521 62.368 0.153 RESID 547 (P): CB 32.663 32.663 32.520 0.143 RESID 548 (Y): N 122.230 122.230 116.908 5.322 RESID 548 (Y): HA 4.877 4.877 4.514 0.363 RESID 548 (Y): C 174.660 174.660 174.923 -0.263 RESID 548 (Y): CA 56.660 56.660 57.951 -1.291 RESID 548 (Y): CB 40.462 40.462 41.917 -1.455 RESID 548 (Y): H 9.141 9.141 8.679 0.462 RESID 549 (I): N 118.425 118.425 120.730 -2.305 RESID 549 (I): HA 5.072 5.072 4.663 0.409 RESID 549 (I): C 171.422 171.422 174.157 -2.735 RESID 549 (I): CA 58.429 58.429 59.573 -1.144 RESID 549 (I): CB 41.756 41.756 41.168 0.588 RESID 550 (H): N 133.248 133.248 125.358 7.890 RESID 550 (H): HA 5.363 5.363 4.679 0.684 RESID 550 (H): C 174.988 174.988 173.335 1.653 RESID 550 (H): CA 53.915 53.915 54.074 -0.159 RESID 550 (H): CB 34.774 34.774 32.678 2.096 RESID 550 (H): H 8.956 8.956 8.459 0.497 RESID 551 (Y): N 121.831 121.831 122.452 -0.621 RESID 551 (Y): HA 6.183 6.183 5.231 0.952 RESID 551 (Y): C 173.934 173.934 173.271 0.663 RESID 551 (Y): CA 56.668 56.668 55.311 1.357 RESID 551 (Y): CB 42.718 42.718 41.479 1.239 RESID 551 (Y): H 8.204 8.204 8.016 0.188 RESID 552 (R): N 115.619 115.619 118.626 -3.007 RESID 552 (R): HA 4.762 4.762 4.679 0.083 RESID 552 (R): CA 52.480 52.480 52.549 -0.069 RESID 552 (R): CB 32.038 32.038 33.212 -1.174 RESID 552 (R): H 8.674 8.674 8.843 -0.169 RESID 553 (P): HA 4.556 4.556 4.510 0.046 RESID 553 (P): C 176.736 176.736 176.541 0.195 RESID 553 (P): CA 62.352 62.352 62.478 -0.126 RESID 553 (P): CB 31.880 31.880 32.665 -0.785 RESID 554 (A): N 125.908 125.908 126.136 -0.228 RESID 554 (A): HA 4.022 4.022 3.922 0.100 RESID 554 (A): C 179.217 179.217 177.990 1.227 RESID 554 (A): CA 54.085 54.085 54.558 -0.473 RESID 554 (A): CB 18.232 18.232 18.915 -0.683 RESID 554 (A): H 8.293 8.293 8.166 0.127 RESID 555 (G): N 111.766 111.766 105.893 5.873 RESID 555 (G): C 174.796 174.796 173.575 1.221 RESID 555 (G): CA 45.641 45.641 44.728 0.913 RESID 555 (G): H 8.602 8.602 8.134 0.468 RESID 556 (G): N 109.512 109.512 111.267 -1.755 RESID 556 (G): C 173.368 173.368 173.181 0.187 RESID 556 (G): CA 44.206 44.206 45.555 -1.349 RESID 556 (G): H 8.494 8.494 7.915 0.579 RESID 557 (S): N 117.962 117.962 114.675 3.287 RESID 557 (S): HA 4.690 4.690 4.582 0.108 RESID 557 (S): C 173.656 173.656 172.435 1.221 RESID 557 (S): CA 57.492 57.492 57.060 0.432 RESID 557 (S): CB 64.803 64.803 64.315 0.488 RESID 557 (S): H 8.681 8.681 7.691 0.990 RESID 558 (W): N 123.928 123.928 121.644 2.284 RESID 558 (W): HA 4.452 4.452 4.723 -0.271 RESID 558 (W): C 178.891 178.891 176.798 2.093 RESID 558 (W): CA 58.074 58.074 56.652 1.422 RESID 558 (W): CB 30.706 30.706 30.369 0.337 RESID 558 (W): H 8.392 8.392 8.638 -0.246 RESID 559 (T): N 111.067 111.067 120.024 -8.957 RESID 559 (T): HA 4.037 4.037 4.238 -0.201 RESID 559 (T): C 174.782 174.782 174.604 0.178 RESID 559 (T): CA 61.321 61.321 63.852 -2.531 RESID 559 (T): CB 70.561 70.561 69.756 0.805 RESID 559 (T): H 7.953 7.953 8.430 -0.477 RESID 560 (A): N 123.046 123.046 124.530 -1.484 RESID 560 (A): HA 4.451 4.451 4.170 0.281 RESID 560 (A): C 178.493 178.493 176.632 1.861 RESID 560 (A): CA 51.914 51.914 52.410 -0.496 RESID 560 (A): CB 17.999 17.999 18.687 -0.688 RESID 560 (A): H 8.437 8.437 8.385 0.052 RESID 561 (A): N 129.644 129.644 127.826 1.818 RESID 561 (A): HA 3.941 3.941 3.940 0.001 RESID 561 (A): CA 51.756 51.756 49.884 1.872 RESID 561 (A): CB 16.150 16.150 18.442 -2.292 RESID 561 (A): H 8.828 8.828 8.209 0.619 RESID 562 (P): HA 3.898 3.898 4.307 -0.409 RESID 562 (P): C 173.280 173.280 176.757 -3.477 RESID 562 (P): CA 63.439 63.439 62.039 1.400 RESID 562 (P): CB 33.511 33.511 33.480 0.031 RESID 563 (G): N 112.224 112.224 109.815 2.409 RESID 563 (G): C 173.977 173.977 174.324 -0.347 RESID 563 (G): CA 43.949 43.949 45.897 -1.948 RESID 563 (G): H 8.763 8.763 7.731 1.032 RESID 564 (V): N 123.427 123.427 117.591 5.836 RESID 564 (V): HA 4.401 4.401 4.411 -0.010 RESID 564 (V): C 174.734 174.734 174.425 0.309 RESID 564 (V): CA 60.888 60.888 60.049 0.839 RESID 564 (V): CB 34.901 34.901 35.878 -0.977 RESID 565 (K): N 128.212 128.212 124.082 4.130 RESID 565 (K): HA 3.109 3.109 3.777 -0.668 RESID 565 (K): C 176.437 176.437 176.194 0.243 RESID 565 (K): CA 57.187 57.187 55.425 1.762 RESID 565 (K): CB 32.414 32.414 32.230 0.184 RESID 565 (K): H 8.486 8.486 8.369 0.117 RESID 566 (M): N 124.964 124.964 124.132 0.832 RESID 566 (M): HA 4.228 4.228 4.112 0.116 RESID 566 (M): C 175.652 175.652 175.705 -0.053 RESID 566 (M): CA 56.485 56.485 56.796 -0.311 RESID 566 (M): CB 35.011 35.011 31.892 3.119 RESID 566 (M): H 8.202 8.202 8.369 -0.167 RESID 567 (Q): N 121.561 121.561 124.855 -3.294 RESID 567 (Q): HA 4.437 4.437 4.349 0.088 RESID 567 (Q): C 175.809 175.809 175.812 -0.003 RESID 567 (Q): CA 54.822 54.822 55.304 -0.482 RESID 567 (Q): CB 30.182 30.182 29.304 0.878 RESID 567 (Q): H 8.489 8.489 8.221 0.268 RESID 568 (D): N 121.881 121.881 124.651 -2.770 RESID 568 (D): HA 4.783 4.783 4.371 0.412 RESID 568 (D): C 176.715 176.715 174.874 1.841 RESID 568 (D): CA 56.167 56.167 55.417 0.750 RESID 568 (D): CB 40.239 40.239 41.217 -0.978 RESID 568 (D): H 8.780 8.780 8.332 0.448 RESID 569 (A): N 122.696 122.696 126.031 -3.335 RESID 569 (A): HA 4.352 4.352 4.223 0.129 RESID 569 (A): C 175.165 175.165 177.074 -1.909 RESID 569 (A): CA 50.493 50.493 51.399 -0.906 RESID 569 (A): CB 21.735 21.735 20.331 1.404 RESID 569 (A): H 8.463 8.463 8.240 0.223 RESID 570 (E): N 120.083 120.083 116.804 3.279 RESID 570 (E): HA 4.351 4.351 4.423 -0.072 RESID 570 (E): C 174.683 174.683 177.303 -2.620 RESID 570 (E): CA 57.525 57.525 57.036 0.489 RESID 570 (E): CB 27.231 27.231 29.720 -2.489 RESID 570 (E): H 10.398 10.398 8.646 1.752 RESID 571 (I): N 119.363 119.363 120.470 -1.107 RESID 571 (I): HA 4.379 4.379 4.037 0.342 RESID 571 (I): C 174.913 174.913 176.086 -1.173 RESID 571 (I): CA 58.820 58.820 61.975 -3.155 RESID 571 (I): CB 39.586 39.586 38.248 1.338 RESID 571 (I): H 6.526 6.526 7.786 -1.260 RESID 572 (S): N 121.258 121.258 114.364 6.894 RESID 572 (S): HA 4.352 4.352 4.275 0.077 RESID 572 (S): C 175.617 175.617 174.611 1.006 RESID 572 (S): CA 60.125 60.125 58.505 1.620 RESID 572 (S): CB 63.063 63.063 62.793 0.270 RESID 572 (S): H 8.618 8.618 8.139 0.479 RESID 573 (G): N 111.836 111.836 111.778 0.058 RESID 573 (G): C 173.828 173.828 173.256 0.572 RESID 573 (G): CA 44.855 44.855 45.031 -0.176 RESID 573 (G): H 8.691 8.691 8.887 -0.196 RESID 574 (Y): N 116.297 116.297 120.612 -4.315 RESID 574 (Y): HA 5.761 5.761 4.813 0.948 RESID 574 (Y): C 175.520 175.520 174.276 1.244 RESID 574 (Y): CA 56.519 56.519 57.231 -0.712 RESID 574 (Y): CB 41.917 41.917 41.224 0.693 RESID 574 (Y): H 7.854 7.854 7.531 0.323 RESID 575 (A): N 126.117 126.117 122.762 3.355 RESID 575 (A): HA 5.407 5.407 4.688 0.719 RESID 575 (A): C 176.096 176.096 174.930 1.166 RESID 575 (A): CA 50.372 50.372 51.099 -0.727 RESID 575 (A): CB 24.366 24.366 21.224 3.142 RESID 576 (K): HA 5.710 5.710 5.485 0.225 RESID 576 (K): C 173.794 173.794 174.747 -0.953 RESID 576 (K): CA 55.390 55.390 55.305 0.085 RESID 576 (K): CB 36.941 36.941 36.439 0.502 RESID 577 (I): N 120.000 120.000 121.470 -1.470 RESID 577 (I): HA 4.445 4.445 4.689 -0.244 RESID 577 (I): C 171.242 171.242 173.296 -2.054 RESID 577 (I): CA 60.380 60.380 59.055 1.325 RESID 577 (I): CB 42.316 42.316 41.849 0.467 RESID 577 (I): H 8.041 8.041 8.998 -0.957 RESID 578 (T): N 122.357 122.357 122.151 0.206 RESID 578 (T): HA 5.344 5.344 5.402 -0.058 RESID 578 (T): C 173.601 173.601 173.950 -0.349 RESID 578 (T): CA 61.849 61.849 60.669 1.180 RESID 578 (T): CB 70.593 70.593 70.603 -0.010 RESID 578 (T): H 8.043 8.043 8.306 -0.263 RESID 579 (V): N 126.489 126.489 125.267 1.222 RESID 579 (V): HA 4.140 4.140 4.197 -0.057 RESID 579 (V): C 174.015 174.015 174.228 -0.213 RESID 579 (V): CA 60.252 60.252 60.581 -0.329 RESID 579 (V): CB 35.153 35.153 35.148 0.005 RESID 579 (V): H 9.349 9.349 8.371 0.978 RESID 580 (D): N 126.891 126.891 127.506 -0.615 RESID 580 (D): HA 4.867 4.867 4.970 -0.103 RESID 580 (D): C 176.752 176.752 175.962 0.790 RESID 580 (D): CA 53.526 53.526 54.030 -0.504 RESID 580 (D): CB 41.816 41.816 41.924 -0.108 RESID 580 (D): H 8.616 8.616 8.627 -0.011 RESID 581 (I): N 118.893 118.893 119.343 -0.450 RESID 581 (I): HA 4.588 4.588 4.667 -0.079 RESID 581 (I): C 176.717 176.717 175.542 1.175 RESID 581 (I): CA 60.101 60.101 59.544 0.557 RESID 581 (I): CB 38.055 38.055 37.948 0.107 RESID 581 (I): H 8.627 8.627 7.950 0.677 RESID 582 (G): N 114.728 114.728 111.184 3.544 RESID 582 (G): C 174.442 174.442 175.099 -0.657 RESID 582 (G): CA 47.605 47.605 46.973 0.632 RESID 582 (G): H 9.075 9.075 8.789 0.286 RESID 583 (S): N 120.404 120.404 115.175 5.229 RESID 583 (S): HA 4.549 4.549 4.579 -0.030 RESID 583 (S): C 175.149 175.149 172.367 2.782 RESID 583 (S): CA 58.133 58.133 57.782 0.351 RESID 583 (S): CB 63.647 63.647 63.102 0.545 RESID 583 (S): H 8.812 8.812 8.293 0.519 RESID 584 (A): N 125.527 125.527 122.162 3.365 RESID 584 (A): HA 4.417 4.417 4.608 -0.191 RESID 584 (A): C 175.867 175.867 175.399 0.468 RESID 584 (A): CA 52.367 52.367 52.151 0.216 RESID 584 (A): CB 20.064 20.064 20.424 -0.360 RESID 584 (A): H 7.820 7.820 7.774 0.046 RESID 585 (S): N 109.786 109.786 114.306 -4.520 RESID 585 (S): HA 4.564 4.564 4.546 0.018 RESID 585 (S): C 173.978 173.978 173.890 0.088 RESID 585 (S): CA 58.220 58.220 58.978 -0.758 RESID 585 (S): CB 64.962 64.962 63.943 1.019 RESID 585 (S): H 8.785 8.785 8.603 0.182 RESID 586 (Q): N 116.690 116.690 118.524 -1.834 RESID 586 (Q): HA 5.148 5.148 4.892 0.256 RESID 586 (Q): C 172.923 172.923 173.203 -0.280 RESID 586 (Q): CA 53.996 53.996 54.568 -0.572 RESID 586 (Q): CB 34.540 34.540 32.745 1.795 RESID 586 (Q): H 7.144 7.144 7.557 -0.413 RESID 587 (L): N 123.011 123.011 123.640 -0.629 RESID 587 (L): HA 4.668 4.668 5.144 -0.476 RESID 587 (L): C 173.426 173.426 174.305 -0.879 RESID 587 (L): CA 53.378 53.378 52.979 0.399 RESID 587 (L): CB 47.658 47.658 46.197 1.461 RESID 587 (L): H 9.226 9.226 9.188 0.038 RESID 588 (E): N 129.185 129.185 123.022 6.163 RESID 588 (E): HA 5.309 5.309 5.338 -0.029 RESID 588 (E): C 175.409 175.409 174.757 0.652 RESID 588 (E): CA 54.650 54.650 53.794 0.856 RESID 588 (E): CB 32.048 32.048 32.681 -0.633 RESID 588 (E): H 8.830 8.830 8.894 -0.064 RESID 589 (A): N 126.011 126.011 124.086 1.925 RESID 589 (A): HA 5.903 5.903 5.297 0.606 RESID 589 (A): C 174.861 174.861 175.567 -0.706 RESID 589 (A): CA 51.147 51.147 51.303 -0.157 RESID 589 (A): CB 24.857 24.857 23.032 1.825 RESID 589 (A): H 9.748 9.748 8.524 1.224 RESID 590 (A): N 120.783 120.783 122.878 -2.095 RESID 590 (A): HA 4.817 4.817 4.932 -0.115 RESID 590 (A): C 174.731 174.731 174.945 -0.214 RESID 590 (A): CA 51.128 51.128 50.752 0.376 RESID 590 (A): CB 23.100 23.100 22.319 0.781 RESID 590 (A): H 9.392 9.392 8.611 0.781 RESID 591 (F): N 116.572 116.572 117.301 -0.729 RESID 591 (F): HA 6.007 6.007 4.875 1.132 RESID 591 (F): C 175.059 175.059 174.554 0.505 RESID 591 (F): CA 56.456 56.456 56.963 -0.507 RESID 591 (F): CB 43.323 43.323 42.728 0.595 RESID 591 (F): H 8.394 8.394 8.769 -0.375 RESID 592 (N): N 116.166 116.166 118.476 -2.310 RESID 592 (N): HA 5.164 5.164 5.061 0.103 RESID 592 (N): C 172.073 172.073 173.828 -1.755 RESID 592 (N): CA 53.727 53.727 52.531 1.196 RESID 592 (N): CB 41.232 41.232 40.520 0.712 RESID 592 (N): H 9.117 9.117 8.789 0.328 RESID 593 (D): N 118.039 118.039 122.587 -4.548 RESID 593 (D): HA 4.219 4.219 4.451 -0.232 RESID 593 (D): C 177.248 177.248 177.160 0.088 RESID 593 (D): CA 52.251 52.251 53.859 -1.609 RESID 593 (D): CB 40.722 40.722 41.249 -0.527 RESID 593 (D): H 7.558 7.558 8.062 -0.504 RESID 594 (G): N 110.622 110.622 106.973 3.649 RESID 594 (G): C 173.126 173.126 173.837 -0.711 RESID 594 (G): CA 45.529 45.529 45.340 0.189 RESID 594 (G): H 8.742 8.742 8.420 0.322 RESID 595 (N): N 120.863 120.863 118.600 2.263 RESID 595 (N): HA 4.757 4.757 4.852 -0.095 RESID 595 (N): C 174.434 174.434 174.059 0.375 RESID 595 (N): CA 52.167 52.167 52.445 -0.278 RESID 595 (N): CB 39.388 39.388 39.011 0.377 RESID 595 (N): H 8.424 8.424 7.754 0.670 RESID 596 (N): N 113.308 113.308 115.828 -2.520 RESID 596 (N): HA 4.230 4.230 4.551 -0.321 RESID 596 (N): C 173.796 173.796 173.859 -0.063 RESID 596 (N): CA 54.425 54.425 54.281 0.144 RESID 596 (N): CB 38.153 38.153 38.342 -0.189 RESID 596 (N): H 8.744 8.744 8.586 0.158 RESID 597 (N): N 118.418 118.418 117.487 0.931 RESID 597 (N): HA 5.118 5.118 4.924 0.194 RESID 597 (N): C 173.474 173.474 173.794 -0.320 RESID 597 (N): CA 53.138 53.138 52.666 0.472 RESID 597 (N): CB 38.622 38.622 38.711 -0.089 RESID 597 (N): H 8.032 8.032 8.094 -0.062 RESID 598 (W): N 120.990 120.990 122.816 -1.826 RESID 598 (W): HA 4.856 4.856 5.133 -0.277 RESID 598 (W): C 176.220 176.220 176.330 -0.110 RESID 598 (W): CA 57.233 57.233 56.331 0.902 RESID 598 (W): CB 32.219 32.219 30.955 1.264 RESID 598 (W): H 8.842 8.842 8.349 0.493 RESID 599 (D): N 122.210 122.210 121.947 0.263 RESID 599 (D): HA 5.247 5.247 5.006 0.241 RESID 599 (D): CA 53.246 53.246 54.151 -0.905 RESID 599 (D): CB 41.898 41.898 41.502 0.396 RESID 599 (D): H 9.831 9.831 8.836 0.995 RESID 600 (S): N 117.252 117.252 113.376 3.876 RESID 600 (S): HA 5.141 5.141 4.799 0.342 RESID 600 (S): CA 55.907 55.907 58.336 -2.429 RESID 600 (S): H 9.328 9.328 8.428 0.900 RESID 601 (N): N 123.197 123.197 119.060 4.137 RESID 601 (N): HA 4.429 4.429 4.499 -0.070 RESID 601 (N): C 176.895 176.895 174.506 2.389 RESID 601 (N): CA 53.093 53.093 55.867 -2.774 RESID 601 (N): CB 39.150 39.150 37.482 1.668 RESID 601 (N): H 8.715 8.715 8.781 -0.066 RESID 602 (N): N 116.099 116.099 116.013 0.086 RESID 602 (N): HA 4.444 4.444 4.792 -0.348 RESID 602 (N): C 176.304 176.304 174.088 2.216 RESID 602 (N): CA 54.465 54.465 54.533 -0.069 RESID 602 (N): CB 37.277 37.277 39.920 -2.643 RESID 602 (N): H 9.184 9.184 8.649 0.535 RESID 603 (T): N 110.445 110.445 113.195 -2.750 RESID 603 (T): HA 3.835 3.835 4.360 -0.525 RESID 603 (T): C 173.186 173.186 173.264 -0.078 RESID 603 (T): CA 65.006 65.006 62.284 2.722 RESID 603 (T): CB 69.653 69.653 69.065 0.588 RESID 603 (T): H 7.829 7.829 8.177 -0.348 RESID 604 (K): N 121.909 121.909 120.167 1.742 RESID 604 (K): HA 4.137 4.137 4.524 -0.387 RESID 604 (K): C 177.262 177.262 176.559 0.703 RESID 604 (K): CA 57.767 57.767 55.649 2.118 RESID 604 (K): CB 32.376 32.376 33.769 -1.393 RESID 604 (K): H 7.714 7.714 8.303 -0.589 RESID 605 (N): N 108.823 108.823 116.962 -8.139 RESID 605 (N): HA 3.940 3.940 4.298 -0.358 RESID 605 (N): C 171.742 171.742 174.010 -2.268 RESID 605 (N): CA 54.159 54.159 54.588 -0.429 RESID 605 (N): CB 39.027 39.027 37.336 1.691 RESID 605 (N): H 8.274 8.274 7.620 0.654 RESID 606 (Y): N 117.628 117.628 116.811 0.817 RESID 606 (Y): HA 4.827 4.827 4.582 0.245 RESID 606 (Y): C 174.468 174.468 173.856 0.612 RESID 606 (Y): CA 57.569 57.569 57.126 0.443 RESID 606 (Y): CB 41.555 41.555 42.470 -0.915 RESID 606 (Y): H 9.055 9.055 8.241 0.814 RESID 607 (L): N 121.811 121.811 120.401 1.410 RESID 607 (L): HA 5.303 5.303 4.654 0.649 RESID 607 (L): C 175.673 175.673 175.748 -0.075 RESID 607 (L): CA 53.244 53.244 54.155 -0.911 RESID 607 (L): CB 43.971 43.971 42.987 0.984 RESID 607 (L): H 7.983 7.983 8.303 -0.320 RESID 608 (F): N 121.390 121.390 122.776 -1.386 RESID 608 (F): HA 4.827 4.827 4.959 -0.132 RESID 608 (F): C 175.786 175.786 174.577 1.209 RESID 608 (F): CA 56.851 56.851 56.182 0.669 RESID 608 (F): CB 42.563 42.563 42.574 -0.011 RESID 608 (F): H 9.240 9.240 8.921 0.319 RESID 609 (S): N 117.589 117.589 115.855 1.734 RESID 609 (S): HA 4.979 4.979 4.758 0.221 RESID 609 (S): C 173.269 173.269 174.914 -1.645 RESID 609 (S): CA 57.811 57.811 56.533 1.278 RESID 609 (S): CB 64.856 64.856 64.588 0.268 RESID 609 (S): H 8.948 8.948 8.672 0.276 RESID 610 (T): N 112.845 112.845 114.722 -1.877 RESID 610 (T): HA 3.871 3.871 4.111 -0.240 RESID 610 (T): C 174.439 174.439 175.486 -1.047 RESID 610 (T): CA 64.353 64.353 63.443 0.910 RESID 610 (T): CB 69.421 69.421 69.134 0.287 RESID 611 (G): N 112.157 112.157 108.606 3.551 RESID 611 (G): C 174.430 174.430 172.610 1.820 RESID 611 (G): CA 43.866 43.866 44.478 -0.612 RESID 611 (G): H 8.468 8.468 8.000 0.468 RESID 612 (T): N 120.992 120.992 116.926 4.066 RESID 612 (T): HA 5.483 5.483 4.918 0.565 RESID 612 (T): C 174.819 174.819 173.562 1.257 RESID 612 (T): CA 62.563 62.563 62.077 0.486 RESID 612 (T): CB 70.093 70.093 70.169 -0.076 RESID 612 (T): H 8.736 8.736 8.130 0.606 RESID 613 (S): N 122.602 122.602 120.157 2.445 RESID 613 (S): HA 5.489 5.489 4.958 0.531 RESID 613 (S): C 172.064 172.064 172.894 -0.830 RESID 613 (S): CA 58.813 58.813 56.935 1.878 RESID 613 (S): CB 67.694 67.694 66.216 1.478 RESID 613 (S): H 9.051 9.051 8.938 0.113 RESID 614 (T): N 117.759 117.759 120.632 -2.873 RESID 614 (T): HA 5.256 5.256 4.936 0.320 RESID 614 (T): C 173.632 173.632 172.870 0.762 RESID 614 (T): CA 62.724 62.724 61.591 1.133 RESID 614 (T): CB 70.908 70.908 70.537 0.371 RESID 614 (T): H 9.523 9.523 8.575 0.948 RESID 615 (Y): N 131.519 131.519 128.731 2.788 RESID 615 (Y): HA 5.213 5.213 4.868 0.345 RESID 615 (Y): C 172.999 172.999 175.096 -2.097 RESID 615 (Y): CA 57.163 57.163 56.183 0.980 RESID 615 (Y): CB 41.569 41.569 39.804 1.764 RESID 615 (Y): H 10.029 10.029 9.485 0.544 RESID 616 (T): N 124.674 124.674 123.829 0.845 RESID 616 (T): HA 4.370 4.370 4.620 -0.250 RESID 616 (T): CA 58.725 58.725 59.889 -1.163 RESID 616 (T): CB 70.070 70.070 69.790 0.280 RESID 616 (T): H 8.027 8.027 9.241 -1.214 RESID 617 (P): HA 4.092 4.092 4.295 -0.203 RESID 617 (P): C 177.011 177.011 177.397 -0.386 RESID 617 (P): CA 62.887 62.887 62.147 0.740 RESID 617 (P): CB 32.324 32.324 29.816 2.508 RESID 618 (G): N 108.881 108.881 111.437 -2.556 RESID 618 (G): C 173.673 173.673 174.828 -1.155 RESID 618 (G): CA 43.996 43.996 45.863 -1.867 RESID 618 (G): H 8.261 8.261 8.117 0.144 RESID 619 (S): N 114.743 114.743 116.016 -1.273 RESID 619 (S): HA 4.537 4.537 4.429 0.108 RESID 619 (S): C 175.706 175.706 174.404 1.302 RESID 619 (S): CA 57.617 57.617 59.950 -2.333 RESID 619 (S): CB 64.294 64.294 63.864 0.430 RESID 619 (S): H 8.380 8.380 8.677 -0.297 RESID 620 (N): N 121.360 121.360 117.063 4.297 RESID 620 (N): HA 4.412 4.412 4.814 -0.402 RESID 620 (N): C 175.289 175.289 175.087 0.202 RESID 620 (N): CA 54.353 54.353 53.732 0.621 RESID 620 (N): CB 37.733 37.733 39.702 -1.969 RESID 620 (N): H 9.296 9.296 7.666 1.630 RESID 621 (G): N 105.883 105.883 110.505 -4.622 RESID 621 (G): C 174.510 174.510 174.027 0.483 RESID 621 (G): CA 45.229 45.229 46.306 -1.077 RESID 621 (G): H 8.528 8.528 8.875 -0.347 RESID 622 (A): N 123.803 123.803 122.343 1.460 RESID 622 (A): HA 4.416 4.416 4.625 -0.209 RESID 622 (A): C 176.820 176.820 175.935 0.885 RESID 622 (A): CA 51.851 51.851 50.491 1.360 RESID 622 (A): CB 19.804 19.804 20.279 -0.475 RESID 622 (A): H 7.486 7.486 7.888 -0.402 RESID 623 (A): N 123.284 123.284 127.963 -4.679 RESID 623 (A): HA 4.590 4.590 4.149 0.441 RESID 623 (A): C 178.770 178.770 177.286 1.484 RESID 623 (A): CA 52.627 52.627 53.040 -0.413 RESID 623 (A): CB 20.087 20.087 18.961 1.126 RESID 623 (A): H 8.397 8.397 8.818 -0.421 RESID 624 (G): N 108.970 108.970 112.603 -3.633 RESID 624 (G): C 173.156 173.156 173.399 -0.243 RESID 624 (G): CA 44.857 44.857 45.011 -0.154 RESID 624 (G): H 8.438 8.438 8.551 -0.113 RESID 625 (T): N 108.929 108.929 110.750 -1.821 RESID 625 (T): HA 4.603 4.603 4.648 -0.045 RESID 625 (T): C 172.765 172.765 172.794 -0.029 RESID 625 (T): CA 60.350 60.350 60.630 -0.280 RESID 625 (T): CB 72.295 72.295 72.160 0.135 RESID 625 (T): H 7.833 7.833 7.708 0.125 RESID 626 (I): N 123.623 123.623 119.591 4.032 RESID 626 (I): HA 4.817 4.817 5.068 -0.251 RESID 626 (I): C 175.596 175.596 175.484 0.112 RESID 626 (I): CA 61.049 61.049 59.671 1.378 RESID 626 (I): CB 41.178 41.178 39.091 2.087 RESID 626 (I): H 8.594 8.594 8.199 0.395 RESID 627 (R): N 127.431 127.431 127.601 -0.170 RESID 627 (R): HA 4.935 4.935 4.651 0.284 RESID 627 (R): C 175.183 175.183 175.438 -0.255 RESID 627 (R): CA 53.768 53.768 53.741 0.027 RESID 627 (R): CB 33.776 33.776 32.833 0.943 RESID 627 (R): H 8.979 8.979 8.878 0.101 RESID 628 (T): N 118.452 118.452 118.504 -0.052 RESID 628 (T): HA 4.410 4.410 4.441 -0.031 RESID 628 (T): C 174.845 174.845 175.073 -0.228 RESID 628 (T): CA 63.962 63.962 62.032 1.930 RESID 628 (T): CB 69.488 69.488 69.119 0.369 RESID 628 (T): H 8.697 8.697 8.441 0.256 RESID 629 (G): N 114.137 114.137 109.636 4.501 RESID 629 (G): C 171.903 171.903 172.549 -0.646 RESID 629 (G): CA 43.747 43.747 44.368 -0.621 RESID 629 (G): H 8.626 8.626 8.633 -0.007 RESID 630 (A): N 120.627 120.627 124.915 -4.288 RESID 630 (A): HA 3.692 3.692 4.177 -0.485 RESID 630 (A): CA 49.428 49.428 51.070 -1.642 RESID 630 (A): CB 18.071 18.071 18.753 -0.682 RESID 630 (A): H 7.980 7.980 8.219 -0.239 RESID 631 (P): HA 4.125 4.125 4.380 -0.255 RESID 631 (P): C 175.721 175.721 177.183 -1.462 RESID 631 (P): CA 62.940 62.940 61.937 1.003 RESID 631 (P): CB 31.745 31.745 32.458 -0.713 RESID 632 (S): N 113.689 113.689 116.459 -2.770 RESID 632 (S): HA 4.295 4.295 4.229 0.066 RESID 632 (S): C 173.816 173.816 174.343 -0.527 RESID 632 (S): CA 57.689 57.689 59.569 -1.879 RESID 632 (S): CB 64.133 64.133 61.941 2.192 RESID 632 (S): H 7.969 7.969 8.565 -0.596 N HA C CA CB H RESID 532 (T): -0.049 0.502 -0.664 -2.143 3.007 0.382 RESID 533 (T): 0.261 0.161 -0.586 -4.683 0.457 0.170 RESID 534 (N): 3.395 -0.182 0.466 -0.074 -1.385 0.625 RESID 535 (K): 0.677 0.184 0.948 -0.652 -0.318 0.030 RESID 536 (V): 3.967 -0.025 -0.361 0.626 2.908 -0.265 RESID 537 (T): 0.318 0.148 -0.764 -1.240 0.016 0.550 RESID 538 (V): 0.459 -0.125 1.079 -0.329 0.227 -0.375 RESID 539 (Y): -2.148 -0.140 -0.792 0.979 0.404 0.090 RESID 540 (Y): -1.239 -0.682 -0.564 1.009 0.319 0.516 RESID 541 (K): 3.963 -0.164 -1.955 0.896 -0.063 0.837 RESID 542 (K): -2.631 -0.501 4.022 -4.105 -1.300 -0.303 RESID 543 (G): -0.304 ----- 1.425 1.200 ----- -0.435 RESID 544 (F): 0.742 -0.056 0.788 -1.290 -2.573 0.081 RESID 545 (N): 0.679 -0.443 2.422 3.191 -0.219 0.250 RESID 546 (S): -0.154 0.572 ----- -4.187 1.847 ----- RESID 547 (P): ----- 0.209 0.480 0.153 0.143 ----- RESID 548 (Y): 5.322 0.363 -0.263 -1.291 -1.455 0.462 RESID 549 (I): -2.305 0.409 -2.735 -1.144 0.588 ----- RESID 550 (H): 7.890 0.684 1.653 -0.159 2.096 0.497 RESID 551 (Y): -0.621 0.952 0.663 1.357 1.239 0.188 RESID 552 (R): -3.007 0.083 ----- -0.069 -1.174 -0.169 RESID 553 (P): ----- 0.046 0.195 -0.126 -0.785 ----- RESID 554 (A): -0.228 0.100 1.227 -0.473 -0.683 0.127 RESID 555 (G): 5.873 ----- 1.221 0.913 ----- 0.468 RESID 556 (G): -1.755 ----- 0.187 -1.349 ----- 0.579 RESID 557 (S): 3.287 0.108 1.221 0.432 0.488 0.990 RESID 558 (W): 2.284 -0.271 2.093 1.422 0.337 -0.246 RESID 559 (T): -8.957 -0.201 0.178 -2.531 0.805 -0.477 RESID 560 (A): -1.484 0.281 1.861 -0.496 -0.688 0.052 RESID 561 (A): 1.818 0.001 ----- 1.872 -2.292 0.619 RESID 562 (P): ----- -0.409 -3.477 1.400 0.031 ----- RESID 563 (G): 2.409 ----- -0.347 -1.948 ----- 1.032 RESID 564 (V): 5.836 -0.010 0.309 0.839 -0.977 ----- RESID 565 (K): 4.130 -0.668 0.243 1.762 0.184 0.117 RESID 566 (M): 0.832 0.116 -0.053 -0.311 3.119 -0.167 RESID 567 (Q): -3.294 0.088 -0.003 -0.482 0.878 0.268 RESID 568 (D): -2.770 0.412 1.841 0.750 -0.978 0.448 RESID 569 (A): -3.335 0.129 -1.909 -0.906 1.404 0.223 RESID 570 (E): 3.279 -0.072 -2.620 0.489 -2.489 1.752 RESID 571 (I): -1.107 0.342 -1.173 -3.155 1.338 -1.260 RESID 572 (S): 6.894 0.077 1.006 1.620 0.270 0.479 RESID 573 (G): 0.058 ----- 0.572 -0.176 ----- -0.196 RESID 574 (Y): -4.315 0.948 1.244 -0.712 0.693 0.323 RESID 575 (A): 3.355 0.719 1.166 -0.727 3.142 ----- RESID 576 (K): ----- 0.225 -0.953 0.085 0.502 ----- RESID 577 (I): -1.470 -0.244 -2.054 1.325 0.467 -0.957 RESID 578 (T): 0.206 -0.058 -0.349 1.180 -0.010 -0.263 RESID 579 (V): 1.222 -0.057 -0.213 -0.329 0.005 0.978 RESID 580 (D): -0.615 -0.103 0.790 -0.504 -0.108 -0.011 RESID 581 (I): -0.450 -0.079 1.175 0.557 0.107 0.677 RESID 582 (G): 3.544 ----- -0.657 0.632 ----- 0.286 RESID 583 (S): 5.229 -0.030 2.782 0.351 0.545 0.519 RESID 584 (A): 3.365 -0.191 0.468 0.216 -0.360 0.046 RESID 585 (S): -4.520 0.018 0.088 -0.758 1.019 0.182 RESID 586 (Q): -1.834 0.256 -0.280 -0.572 1.795 -0.413 RESID 587 (L): -0.629 -0.476 -0.879 0.399 1.461 0.038 RESID 588 (E): 6.163 -0.029 0.652 0.856 -0.633 -0.064 RESID 589 (A): 1.925 0.606 -0.706 -0.157 1.825 1.224 RESID 590 (A): -2.095 -0.115 -0.214 0.376 0.781 0.781 RESID 591 (F): -0.729 1.132 0.505 -0.507 0.595 -0.375 RESID 592 (N): -2.310 0.103 -1.755 1.196 0.712 0.328 RESID 593 (D): -4.548 -0.232 0.088 -1.609 -0.527 -0.504 RESID 594 (G): 3.649 ----- -0.711 0.189 ----- 0.322 RESID 595 (N): 2.263 -0.095 0.375 -0.278 0.377 0.670 RESID 596 (N): -2.520 -0.321 -0.063 0.144 -0.189 0.158 RESID 597 (N): 0.931 0.194 -0.320 0.472 -0.089 -0.062 RESID 598 (W): -1.826 -0.277 -0.110 0.902 1.264 0.493 RESID 599 (D): 0.263 0.241 ----- -0.905 0.396 0.995 RESID 600 (S): 3.876 0.342 ----- -2.429 ----- 0.900 RESID 601 (N): 4.137 -0.070 2.389 -2.774 1.668 -0.066 RESID 602 (N): 0.086 -0.348 2.216 -0.069 -2.643 0.535 RESID 603 (T): -2.750 -0.525 -0.078 2.722 0.588 -0.348 RESID 604 (K): 1.742 -0.387 0.703 2.118 -1.393 -0.589 RESID 605 (N): -8.139 -0.358 -2.268 -0.429 1.691 0.654 RESID 606 (Y): 0.817 0.245 0.612 0.443 -0.915 0.814 RESID 607 (L): 1.410 0.649 -0.075 -0.911 0.984 -0.320 RESID 608 (F): -1.386 -0.132 1.209 0.669 -0.011 0.319 RESID 609 (S): 1.734 0.221 -1.645 1.278 0.268 0.276 RESID 610 (T): -1.877 -0.240 -1.047 0.910 0.287 ----- RESID 611 (G): 3.551 ----- 1.820 -0.612 ----- 0.468 RESID 612 (T): 4.066 0.565 1.257 0.486 -0.076 0.606 RESID 613 (S): 2.445 0.531 -0.830 1.878 1.478 0.113 RESID 614 (T): -2.873 0.320 0.762 1.133 0.371 0.948 RESID 615 (Y): 2.788 0.345 -2.097 0.980 1.764 0.544 RESID 616 (T): 0.845 -0.250 ----- -1.163 0.280 -1.214 RESID 617 (P): ----- -0.203 -0.386 0.740 2.508 ----- RESID 618 (G): -2.556 ----- -1.155 -1.867 ----- 0.144 RESID 619 (S): -1.273 0.108 1.302 -2.333 0.430 -0.297 RESID 620 (N): 4.297 -0.402 0.202 0.621 -1.969 1.630 RESID 621 (G): -4.622 ----- 0.483 -1.077 ----- -0.347 RESID 622 (A): 1.460 -0.209 0.885 1.360 -0.475 -0.402 RESID 623 (A): -4.679 0.441 1.484 -0.413 1.126 -0.421 RESID 624 (G): -3.633 ----- -0.243 -0.154 ----- -0.113 RESID 625 (T): -1.821 -0.045 -0.029 -0.280 0.135 0.125 RESID 626 (I): 4.032 -0.251 0.112 1.378 2.087 0.395 RESID 627 (R): -0.170 0.284 -0.255 0.027 0.943 0.101 RESID 628 (T): -0.052 -0.031 -0.228 1.930 0.369 0.256 RESID 629 (G): 4.501 ----- -0.646 -0.621 ----- -0.007 RESID 630 (A): -4.288 -0.485 ----- -1.642 -0.682 -0.239 RESID 631 (P): ----- -0.255 -1.462 1.003 -0.713 ----- RESID 632 (S): -2.770 0.066 -0.527 -1.879 2.192 -0.596 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 95 Average Difference: -0.338 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 113 Average Difference: -0.054 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 95 Average Difference: -0.101 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 102 Average Difference: 0.105 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 88 Average Difference: -0.327 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 90 Average Difference: -0.191 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 174.611 -0.302 RESID 531 (G): CA 45.176 45.176 45.108 0.068 RESID 532 (T): N 113.802 113.802 114.718 -0.916 RESID 532 (T): HA 4.429 4.429 4.383 0.046 RESID 532 (T): C 174.430 174.430 175.328 -0.898 RESID 532 (T): CA 61.577 61.577 61.976 -0.399 RESID 532 (T): CB 69.849 69.849 69.478 0.371 RESID 532 (T): H 8.140 8.140 7.861 0.279 RESID 533 (T): N 115.407 115.407 117.822 -2.415 RESID 533 (T): HA 4.350 4.350 3.979 0.371 RESID 533 (T): C 173.831 173.831 173.790 0.041 RESID 533 (T): CA 60.266 60.266 62.886 -2.620 RESID 533 (T): CB 69.788 69.788 69.327 0.461 RESID 533 (T): H 8.019 8.019 7.855 0.164 RESID 534 (N): N 121.822 121.822 119.588 2.234 RESID 534 (N): HA 4.836 4.836 4.865 -0.029 RESID 534 (N): C 174.057 174.057 174.166 -0.109 RESID 534 (N): CA 52.686 52.686 52.000 0.686 RESID 534 (N): CB 39.156 39.156 41.674 -2.518 RESID 534 (N): H 8.863 8.863 8.750 0.113 RESID 535 (K): N 119.369 119.369 118.026 1.343 RESID 535 (K): HA 5.185 5.185 5.046 0.139 RESID 535 (K): C 175.924 175.924 174.870 1.054 RESID 535 (K): CA 54.531 54.531 55.163 -0.632 RESID 535 (K): CB 36.016 36.016 36.245 -0.229 RESID 535 (K): H 8.347 8.347 8.194 0.153 RESID 536 (V): N 123.112 123.112 121.320 1.792 RESID 536 (V): HA 4.573 4.573 4.412 0.161 RESID 536 (V): C 174.602 174.602 175.107 -0.505 RESID 536 (V): CA 61.145 61.145 60.272 0.873 RESID 536 (V): CB 34.773 34.773 32.199 2.575 RESID 536 (V): H 8.828 8.828 9.072 -0.244 RESID 537 (T): N 125.255 125.255 124.513 0.742 RESID 537 (T): HA 5.396 5.396 5.207 0.189 RESID 537 (T): C 173.129 173.129 173.745 -0.616 RESID 537 (T): CA 61.611 61.611 61.947 -0.336 RESID 537 (T): CB 70.113 70.113 69.906 0.207 RESID 537 (T): H 8.914 8.914 8.125 0.789 RESID 538 (V): N 126.696 126.696 126.231 0.465 RESID 538 (V): HA 4.534 4.534 4.801 -0.267 RESID 538 (V): C 175.565 175.565 174.376 1.189 RESID 538 (V): CA 60.879 60.879 60.902 -0.023 RESID 538 (V): CB 35.179 35.179 34.344 0.835 RESID 538 (V): H 8.585 8.585 8.871 -0.286 RESID 539 (Y): N 124.488 124.488 127.501 -3.013 RESID 539 (Y): HA 5.258 5.258 5.292 -0.034 RESID 539 (Y): C 174.309 174.309 175.075 -0.766 RESID 539 (Y): CA 57.266 57.266 56.960 0.306 RESID 539 (Y): CB 40.410 40.410 40.455 -0.045 RESID 539 (Y): H 9.111 9.111 8.732 0.379 RESID 540 (Y): N 125.848 125.848 127.217 -1.369 RESID 540 (Y): HA 5.026 5.026 5.679 -0.653 RESID 540 (Y): C 173.346 173.346 173.950 -0.604 RESID 540 (Y): CA 56.602 56.602 55.596 1.006 RESID 540 (Y): CB 42.958 42.958 42.442 0.516 RESID 540 (Y): H 9.580 9.580 9.028 0.552 RESID 541 (K): N 131.489 131.489 127.430 4.059 RESID 541 (K): HA 3.452 3.452 3.779 -0.327 RESID 541 (K): C 172.904 172.904 174.785 -1.881 RESID 541 (K): CA 55.715 55.715 54.735 0.980 RESID 541 (K): CB 33.097 33.097 33.186 -0.089 RESID 541 (K): H 8.406 8.406 7.671 0.735 RESID 542 (K): N 125.132 125.132 127.166 -2.034 RESID 542 (K): HA 3.938 3.938 4.292 -0.354 RESID 542 (K): C 180.078 180.078 176.108 3.970 RESID 542 (K): CA 52.436 52.436 56.615 -4.179 RESID 542 (K): CB 31.605 31.605 32.951 -1.346 RESID 542 (K): H 7.515 7.515 7.722 -0.207 RESID 543 (G): N 112.724 112.724 113.120 -0.396 RESID 543 (G): C 174.151 174.151 172.621 1.530 RESID 543 (G): CA 46.290 46.290 44.998 1.292 RESID 543 (G): H 7.629 7.629 8.028 -0.399 RESID 544 (F): N 121.583 121.583 119.685 1.898 RESID 544 (F): HA 4.722 4.722 4.807 -0.085 RESID 544 (F): C 175.876 175.876 174.410 1.466 RESID 544 (F): CA 57.110 57.110 58.175 -1.065 RESID 544 (F): CB 38.391 38.391 40.724 -2.333 RESID 544 (F): H 8.557 8.557 8.285 0.272 RESID 545 (N): N 117.559 117.559 118.342 -0.783 RESID 545 (N): HA 4.464 4.464 4.947 -0.483 RESID 545 (N): C 176.289 176.289 173.928 2.361 RESID 545 (N): CA 56.420 56.420 53.051 3.369 RESID 545 (N): CB 39.263 39.263 40.070 -0.807 RESID 545 (N): H 8.561 8.561 8.456 0.105 RESID 546 (S): N 112.901 112.901 114.388 -1.487 RESID 546 (S): HA 4.862 4.862 4.258 0.604 RESID 546 (S): CA 53.586 53.586 57.868 -4.282 RESID 546 (S): CB 63.708 63.708 62.570 1.138 RESID 547 (P): HA 4.593 4.593 4.337 0.256 RESID 547 (P): C 175.806 175.806 176.059 -0.253 RESID 547 (P): CA 62.521 62.521 62.336 0.185 RESID 547 (P): CB 32.663 32.663 32.251 0.412 RESID 548 (Y): N 122.230 122.230 121.231 0.999 RESID 548 (Y): HA 4.877 4.877 4.319 0.558 RESID 548 (Y): C 174.660 174.660 175.242 -0.582 RESID 548 (Y): CA 56.660 56.660 59.289 -2.629 RESID 548 (Y): CB 40.462 40.462 39.822 0.640 RESID 548 (Y): H 9.141 9.141 8.064 1.077 RESID 549 (I): N 118.425 118.425 120.948 -2.523 RESID 549 (I): HA 5.072 5.072 4.948 0.124 RESID 549 (I): C 171.422 171.422 173.544 -2.122 RESID 549 (I): CA 58.429 58.429 58.711 -0.282 RESID 549 (I): CB 41.756 41.756 41.492 0.264 RESID 550 (H): N 133.248 133.248 126.682 6.566 RESID 550 (H): HA 5.363 5.363 4.654 0.709 RESID 550 (H): C 174.988 174.988 173.338 1.650 RESID 550 (H): CA 53.915 53.915 54.049 -0.134 RESID 550 (H): CB 34.774 34.774 33.348 1.426 RESID 550 (H): H 8.956 8.956 8.516 0.440 RESID 551 (Y): N 121.831 121.831 123.001 -1.170 RESID 551 (Y): HA 6.183 6.183 5.721 0.462 RESID 551 (Y): C 173.934 173.934 173.649 0.285 RESID 551 (Y): CA 56.668 56.668 54.976 1.692 RESID 551 (Y): CB 42.718 42.718 41.684 1.034 RESID 551 (Y): H 8.204 8.204 8.112 0.092 RESID 552 (R): N 115.619 115.619 119.752 -4.133 RESID 552 (R): HA 4.762 4.762 5.030 -0.268 RESID 552 (R): CA 52.480 52.480 52.704 -0.224 RESID 552 (R): CB 32.038 32.038 33.911 -1.873 RESID 552 (R): H 8.674 8.674 9.191 -0.517 RESID 553 (P): HA 4.556 4.556 4.473 0.083 RESID 553 (P): C 176.736 176.736 176.605 0.131 RESID 553 (P): CA 62.352 62.352 62.260 0.092 RESID 553 (P): CB 31.880 31.880 32.409 -0.529 RESID 554 (A): N 125.908 125.908 124.740 1.168 RESID 554 (A): HA 4.022 4.022 4.139 -0.117 RESID 554 (A): C 179.217 179.217 176.814 2.403 RESID 554 (A): CA 54.085 54.085 51.876 2.209 RESID 554 (A): CB 18.232 18.232 17.191 1.041 RESID 554 (A): H 8.293 8.293 8.270 0.023 RESID 555 (G): N 111.766 111.766 107.271 4.495 RESID 555 (G): C 174.796 174.796 173.702 1.094 RESID 555 (G): CA 45.641 45.641 45.090 0.550 RESID 555 (G): H 8.602 8.602 8.163 0.439 RESID 556 (G): N 109.512 109.512 108.536 0.976 RESID 556 (G): C 173.368 173.368 173.099 0.269 RESID 556 (G): CA 44.206 44.206 45.558 -1.352 RESID 556 (G): H 8.494 8.494 7.749 0.745 RESID 557 (S): N 117.962 117.962 113.537 4.425 RESID 557 (S): HA 4.690 4.690 4.382 0.308 RESID 557 (S): C 173.656 173.656 172.117 1.539 RESID 557 (S): CA 57.492 57.492 57.624 -0.132 RESID 557 (S): CB 64.803 64.803 64.229 0.574 RESID 557 (S): H 8.681 8.681 7.622 1.059 RESID 558 (W): N 123.928 123.928 121.251 2.677 RESID 558 (W): HA 4.452 4.452 4.855 -0.403 RESID 558 (W): C 178.891 178.891 176.975 1.916 RESID 558 (W): CA 58.074 58.074 57.349 0.725 RESID 558 (W): CB 30.706 30.706 30.102 0.604 RESID 558 (W): H 8.392 8.392 8.476 -0.084 RESID 559 (T): N 111.067 111.067 119.840 -8.773 RESID 559 (T): HA 4.037 4.037 4.240 -0.203 RESID 559 (T): C 174.782 174.782 174.445 0.337 RESID 559 (T): CA 61.321 61.321 63.791 -2.470 RESID 559 (T): CB 70.561 70.561 69.792 0.769 RESID 559 (T): H 7.953 7.953 8.345 -0.392 RESID 560 (A): N 123.046 123.046 124.837 -1.791 RESID 560 (A): HA 4.451 4.451 4.219 0.232 RESID 560 (A): C 178.493 178.493 176.792 1.701 RESID 560 (A): CA 51.914 51.914 52.487 -0.573 RESID 560 (A): CB 17.999 17.999 18.719 -0.720 RESID 560 (A): H 8.437 8.437 8.357 0.080 RESID 561 (A): N 129.644 129.644 128.495 1.149 RESID 561 (A): HA 3.941 3.941 4.578 -0.637 RESID 561 (A): CA 51.756 51.756 50.401 1.355 RESID 561 (A): CB 16.150 16.150 18.877 -2.727 RESID 561 (A): H 8.828 8.828 8.397 0.431 RESID 562 (P): HA 3.898 3.898 4.618 -0.720 RESID 562 (P): C 173.280 173.280 177.017 -3.737 RESID 562 (P): CA 63.439 63.439 62.136 1.302 RESID 562 (P): CB 33.511 33.511 33.347 0.164 RESID 563 (G): N 112.224 112.224 110.403 1.821 RESID 563 (G): C 173.977 173.977 174.350 -0.373 RESID 563 (G): CA 43.949 43.949 45.618 -1.669 RESID 563 (G): H 8.763 8.763 7.822 0.941 RESID 564 (V): N 123.427 123.427 118.441 4.986 RESID 564 (V): HA 4.401 4.401 4.451 -0.050 RESID 564 (V): C 174.734 174.734 174.182 0.552 RESID 564 (V): CA 60.888 60.888 60.417 0.471 RESID 564 (V): CB 34.901 34.901 35.558 -0.657 RESID 565 (K): N 128.212 128.212 122.052 6.160 RESID 565 (K): HA 3.109 3.109 3.936 -0.827 RESID 565 (K): C 176.437 176.437 176.284 0.153 RESID 565 (K): CA 57.187 57.187 55.327 1.861 RESID 565 (K): CB 32.414 32.414 31.426 0.988 RESID 565 (K): H 8.486 8.486 8.270 0.216 RESID 566 (M): N 124.964 124.964 122.943 2.021 RESID 566 (M): HA 4.228 4.228 4.135 0.093 RESID 566 (M): C 175.652 175.652 175.933 -0.281 RESID 566 (M): CA 56.485 56.485 57.227 -0.742 RESID 566 (M): CB 35.011 35.011 32.114 2.897 RESID 566 (M): H 8.202 8.202 8.486 -0.284 RESID 567 (Q): N 121.561 121.561 124.750 -3.189 RESID 567 (Q): HA 4.437 4.437 4.379 0.058 RESID 567 (Q): C 175.809 175.809 175.170 0.639 RESID 567 (Q): CA 54.822 54.822 55.080 -0.258 RESID 567 (Q): CB 30.182 30.182 29.905 0.277 RESID 567 (Q): H 8.489 8.489 8.292 0.197 RESID 568 (D): N 121.881 121.881 125.576 -3.695 RESID 568 (D): HA 4.783 4.783 4.575 0.208 RESID 568 (D): C 176.715 176.715 175.925 0.790 RESID 568 (D): CA 56.167 56.167 55.606 0.561 RESID 568 (D): CB 40.239 40.239 40.811 -0.572 RESID 568 (D): H 8.780 8.780 8.543 0.237 RESID 569 (A): N 122.696 122.696 126.582 -3.886 RESID 569 (A): HA 4.352 4.352 4.152 0.200 RESID 569 (A): C 175.165 175.165 177.652 -2.487 RESID 569 (A): CA 50.493 50.493 52.078 -1.585 RESID 569 (A): CB 21.735 21.735 20.017 1.718 RESID 569 (A): H 8.463 8.463 7.978 0.485 RESID 570 (E): N 120.083 120.083 117.741 2.342 RESID 570 (E): HA 4.351 4.351 4.481 -0.130 RESID 570 (E): C 174.683 174.683 177.021 -2.338 RESID 570 (E): CA 57.525 57.525 56.464 1.061 RESID 570 (E): CB 27.231 27.231 30.127 -2.896 RESID 570 (E): H 10.398 10.398 8.661 1.737 RESID 571 (I): N 119.363 119.363 120.502 -1.139 RESID 571 (I): HA 4.379 4.379 4.192 0.187 RESID 571 (I): C 174.913 174.913 176.443 -1.530 RESID 571 (I): CA 58.820 58.820 62.203 -3.383 RESID 571 (I): CB 39.586 39.586 38.349 1.237 RESID 571 (I): H 6.526 6.526 8.076 -1.550 RESID 572 (S): N 121.258 121.258 114.525 6.733 RESID 572 (S): HA 4.352 4.352 4.529 -0.177 RESID 572 (S): C 175.617 175.617 173.702 1.915 RESID 572 (S): CA 60.125 60.125 58.147 1.978 RESID 572 (S): CB 63.063 63.063 63.602 -0.539 RESID 572 (S): H 8.618 8.618 8.095 0.523 RESID 573 (G): N 111.836 111.836 110.110 1.726 RESID 573 (G): C 173.828 173.828 172.417 1.411 RESID 573 (G): CA 44.855 44.855 45.367 -0.512 RESID 573 (G): H 8.691 8.691 8.529 0.162 RESID 574 (Y): N 116.297 116.297 120.360 -4.063 RESID 574 (Y): HA 5.761 5.761 4.851 0.910 RESID 574 (Y): C 175.520 175.520 174.725 0.795 RESID 574 (Y): CA 56.519 56.519 57.215 -0.696 RESID 574 (Y): CB 41.917 41.917 41.035 0.882 RESID 574 (Y): H 7.854 7.854 7.815 0.039 RESID 575 (A): N 126.117 126.117 123.782 2.335 RESID 575 (A): HA 5.407 5.407 5.269 0.138 RESID 575 (A): C 176.096 176.096 175.094 1.002 RESID 575 (A): CA 50.372 50.372 50.220 0.152 RESID 575 (A): CB 24.366 24.366 21.735 2.631 RESID 576 (K): HA 5.710 5.710 5.302 0.408 RESID 576 (K): C 173.794 173.794 174.694 -0.900 RESID 576 (K): CA 55.390 55.390 55.261 0.129 RESID 576 (K): CB 36.941 36.941 36.227 0.714 RESID 577 (I): N 120.000 120.000 122.197 -2.197 RESID 577 (I): HA 4.445 4.445 4.676 -0.231 RESID 577 (I): C 171.242 171.242 173.708 -2.466 RESID 577 (I): CA 60.380 60.380 58.725 1.655 RESID 577 (I): CB 42.316 42.316 41.797 0.519 RESID 577 (I): H 8.041 8.041 8.859 -0.818 RESID 578 (T): N 122.357 122.357 122.878 -0.521 RESID 578 (T): HA 5.344 5.344 5.451 -0.107 RESID 578 (T): C 173.601 173.601 173.695 -0.094 RESID 578 (T): CA 61.849 61.849 60.746 1.103 RESID 578 (T): CB 70.593 70.593 70.303 0.290 RESID 578 (T): H 8.043 8.043 8.578 -0.535 RESID 579 (V): N 126.489 126.489 124.460 2.029 RESID 579 (V): HA 4.140 4.140 4.275 -0.135 RESID 579 (V): C 174.015 174.015 173.604 0.411 RESID 579 (V): CA 60.252 60.252 59.428 0.824 RESID 579 (V): CB 35.153 35.153 35.785 -0.632 RESID 579 (V): H 9.349 9.349 8.472 0.877 RESID 580 (D): N 126.891 126.891 128.598 -1.707 RESID 580 (D): HA 4.867 4.867 5.201 -0.334 RESID 580 (D): C 176.752 176.752 175.982 0.770 RESID 580 (D): CA 53.526 53.526 52.868 0.658 RESID 580 (D): CB 41.816 41.816 42.204 -0.388 RESID 580 (D): H 8.616 8.616 8.536 0.080 RESID 581 (I): N 118.893 118.893 116.812 2.081 RESID 581 (I): HA 4.588 4.588 4.543 0.045 RESID 581 (I): C 176.717 176.717 177.426 -0.709 RESID 581 (I): CA 60.101 60.101 61.017 -0.916 RESID 581 (I): CB 38.055 38.055 40.064 -2.009 RESID 581 (I): H 8.627 8.627 8.110 0.517 RESID 582 (G): N 114.728 114.728 111.578 3.150 RESID 582 (G): C 174.442 174.442 174.359 0.083 RESID 582 (G): CA 47.605 47.605 46.735 0.870 RESID 582 (G): H 9.075 9.075 8.088 0.987 RESID 583 (S): N 120.404 120.404 112.809 7.595 RESID 583 (S): HA 4.549 4.549 4.316 0.233 RESID 583 (S): C 175.149 175.149 174.091 1.058 RESID 583 (S): CA 58.133 58.133 58.689 -0.556 RESID 583 (S): CB 63.647 63.647 63.251 0.396 RESID 583 (S): H 8.812 8.812 8.015 0.797 RESID 584 (A): N 125.527 125.527 125.269 0.258 RESID 584 (A): HA 4.417 4.417 4.225 0.192 RESID 584 (A): C 175.867 175.867 176.939 -1.072 RESID 584 (A): CA 52.367 52.367 52.915 -0.548 RESID 584 (A): CB 20.064 20.064 19.471 0.593 RESID 584 (A): H 7.820 7.820 7.548 0.272 RESID 585 (S): N 109.786 109.786 115.251 -5.465 RESID 585 (S): HA 4.564 4.564 4.635 -0.071 RESID 585 (S): C 173.978 173.978 173.887 0.091 RESID 585 (S): CA 58.220 58.220 58.769 -0.549 RESID 585 (S): CB 64.962 64.962 64.014 0.948 RESID 585 (S): H 8.785 8.785 8.580 0.205 RESID 586 (Q): N 116.690 116.690 118.850 -2.160 RESID 586 (Q): HA 5.148 5.148 4.745 0.403 RESID 586 (Q): C 172.923 172.923 173.235 -0.312 RESID 586 (Q): CA 53.996 53.996 55.083 -1.087 RESID 586 (Q): CB 34.540 34.540 32.689 1.851 RESID 586 (Q): H 7.144 7.144 7.556 -0.412 RESID 587 (L): N 123.011 123.011 124.004 -0.993 RESID 587 (L): HA 4.668 4.668 5.031 -0.363 RESID 587 (L): C 173.426 173.426 174.291 -0.865 RESID 587 (L): CA 53.378 53.378 53.862 -0.484 RESID 587 (L): CB 47.658 47.658 46.497 1.161 RESID 587 (L): H 9.226 9.226 9.181 0.045 RESID 588 (E): N 129.185 129.185 124.604 4.581 RESID 588 (E): HA 5.309 5.309 5.396 -0.087 RESID 588 (E): C 175.409 175.409 175.099 0.310 RESID 588 (E): CA 54.650 54.650 53.743 0.907 RESID 588 (E): CB 32.048 32.048 32.043 0.005 RESID 588 (E): H 8.830 8.830 8.901 -0.071 RESID 589 (A): N 126.011 126.011 124.981 1.030 RESID 589 (A): HA 5.903 5.903 5.406 0.497 RESID 589 (A): C 174.861 174.861 175.329 -0.468 RESID 589 (A): CA 51.147 51.147 51.376 -0.229 RESID 589 (A): CB 24.857 24.857 23.146 1.711 RESID 589 (A): H 9.748 9.748 8.453 1.295 RESID 590 (A): N 120.783 120.783 123.938 -3.155 RESID 590 (A): HA 4.817 4.817 4.973 -0.156 RESID 590 (A): C 174.731 174.731 175.083 -0.352 RESID 590 (A): CA 51.128 51.128 50.499 0.629 RESID 590 (A): CB 23.100 23.100 22.384 0.716 RESID 590 (A): H 9.392 9.392 8.940 0.452 RESID 591 (F): N 116.572 116.572 118.628 -2.056 RESID 591 (F): HA 6.007 6.007 4.799 1.208 RESID 591 (F): C 175.059 175.059 174.340 0.719 RESID 591 (F): CA 56.456 56.456 54.991 1.465 RESID 591 (F): CB 43.323 43.323 41.689 1.634 RESID 591 (F): H 8.394 8.394 8.482 -0.088 RESID 592 (N): N 116.166 116.166 120.714 -4.548 RESID 592 (N): HA 5.164 5.164 5.343 -0.179 RESID 592 (N): C 172.073 172.073 174.235 -2.162 RESID 592 (N): CA 53.727 53.727 51.896 1.831 RESID 592 (N): CB 41.232 41.232 41.344 -0.112 RESID 592 (N): H 9.117 9.117 8.830 0.287 RESID 593 (D): N 118.039 118.039 122.223 -4.184 RESID 593 (D): HA 4.219 4.219 4.331 -0.112 RESID 593 (D): C 177.248 177.248 176.757 0.491 RESID 593 (D): CA 52.251 52.251 55.619 -3.368 RESID 593 (D): CB 40.722 40.722 41.077 -0.355 RESID 593 (D): H 7.558 7.558 8.096 -0.538 RESID 594 (G): N 110.622 110.622 107.030 3.592 RESID 594 (G): C 173.126 173.126 174.268 -1.142 RESID 594 (G): CA 45.529 45.529 45.120 0.409 RESID 594 (G): H 8.742 8.742 8.297 0.445 RESID 595 (N): N 120.863 120.863 118.139 2.724 RESID 595 (N): HA 4.757 4.757 4.875 -0.118 RESID 595 (N): C 174.434 174.434 175.589 -1.155 RESID 595 (N): CA 52.167 52.167 51.988 0.179 RESID 595 (N): CB 39.388 39.388 38.683 0.705 RESID 595 (N): H 8.424 8.424 8.084 0.340 RESID 596 (N): N 113.308 113.308 116.825 -3.517 RESID 596 (N): HA 4.230 4.230 4.761 -0.531 RESID 596 (N): C 173.796 173.796 174.423 -0.627 RESID 596 (N): CA 54.425 54.425 54.257 0.168 RESID 596 (N): CB 38.153 38.153 37.351 0.802 RESID 596 (N): H 8.744 8.744 8.588 0.156 RESID 597 (N): N 118.418 118.418 119.205 -0.787 RESID 597 (N): HA 5.118 5.118 5.009 0.109 RESID 597 (N): C 173.474 173.474 174.414 -0.940 RESID 597 (N): CA 53.138 53.138 52.538 0.600 RESID 597 (N): CB 38.622 38.622 37.141 1.481 RESID 597 (N): H 8.032 8.032 8.425 -0.393 RESID 598 (W): N 120.990 120.990 123.020 -2.030 RESID 598 (W): HA 4.856 4.856 5.153 -0.297 RESID 598 (W): C 176.220 176.220 176.905 -0.685 RESID 598 (W): CA 57.233 57.233 55.633 1.600 RESID 598 (W): CB 32.219 32.219 29.547 2.672 RESID 598 (W): H 8.842 8.842 8.069 0.773 RESID 599 (D): N 122.210 122.210 124.333 -2.123 RESID 599 (D): HA 5.247 5.247 4.904 0.343 RESID 599 (D): CA 53.246 53.246 54.251 -1.005 RESID 599 (D): CB 41.898 41.898 40.371 1.527 RESID 599 (D): H 9.831 9.831 8.938 0.893 RESID 600 (S): N 117.252 117.252 115.632 1.620 RESID 600 (S): HA 5.141 5.141 4.397 0.744 RESID 600 (S): CA 55.907 55.907 61.006 -5.099 RESID 600 (S): H 9.328 9.328 8.522 0.806 RESID 601 (N): N 123.197 123.197 118.251 4.946 RESID 601 (N): HA 4.429 4.429 4.879 -0.450 RESID 601 (N): C 176.895 176.895 175.179 1.716 RESID 601 (N): CA 53.093 53.093 53.543 -0.450 RESID 601 (N): CB 39.150 39.150 39.262 -0.112 RESID 601 (N): H 8.715 8.715 8.561 0.154 RESID 602 (N): N 116.099 116.099 118.922 -2.823 RESID 602 (N): HA 4.444 4.444 4.399 0.045 RESID 602 (N): C 176.304 176.304 174.210 2.094 RESID 602 (N): CA 54.465 54.465 56.024 -1.559 RESID 602 (N): CB 37.277 37.277 37.961 -0.683 RESID 602 (N): H 9.184 9.184 8.602 0.582 RESID 603 (T): N 110.445 110.445 109.955 0.490 RESID 603 (T): HA 3.835 3.835 4.349 -0.514 RESID 603 (T): C 173.186 173.186 173.326 -0.140 RESID 603 (T): CA 65.006 65.006 63.064 1.942 RESID 603 (T): CB 69.653 69.653 69.679 -0.026 RESID 603 (T): H 7.829 7.829 7.973 -0.144 RESID 604 (K): N 121.909 121.909 121.348 0.561 RESID 604 (K): HA 4.137 4.137 4.464 -0.327 RESID 604 (K): C 177.262 177.262 175.421 1.841 RESID 604 (K): CA 57.767 57.767 56.095 1.672 RESID 604 (K): CB 32.376 32.376 33.135 -0.759 RESID 604 (K): H 7.714 7.714 8.087 -0.373 RESID 605 (N): N 108.823 108.823 118.133 -9.310 RESID 605 (N): HA 3.940 3.940 4.514 -0.574 RESID 605 (N): C 171.742 171.742 174.721 -2.979 RESID 605 (N): CA 54.159 54.159 54.173 -0.014 RESID 605 (N): CB 39.027 39.027 39.087 -0.060 RESID 605 (N): H 8.274 8.274 7.908 0.366 RESID 606 (Y): N 117.628 117.628 117.428 0.200 RESID 606 (Y): HA 4.827 4.827 4.622 0.205 RESID 606 (Y): C 174.468 174.468 173.841 0.627 RESID 606 (Y): CA 57.569 57.569 57.398 0.171 RESID 606 (Y): CB 41.555 41.555 41.589 -0.034 RESID 606 (Y): H 9.055 9.055 8.508 0.547 RESID 607 (L): N 121.811 121.811 122.417 -0.606 RESID 607 (L): HA 5.303 5.303 4.152 1.151 RESID 607 (L): C 175.673 175.673 175.690 -0.017 RESID 607 (L): CA 53.244 53.244 54.343 -1.099 RESID 607 (L): CB 43.971 43.971 42.420 1.551 RESID 607 (L): H 7.983 7.983 8.355 -0.372 RESID 608 (F): N 121.390 121.390 123.031 -1.641 RESID 608 (F): HA 4.827 4.827 4.937 -0.110 RESID 608 (F): C 175.786 175.786 175.170 0.616 RESID 608 (F): CA 56.851 56.851 55.908 0.943 RESID 608 (F): CB 42.563 42.563 41.840 0.723 RESID 608 (F): H 9.240 9.240 8.687 0.553 RESID 609 (S): N 117.589 117.589 115.825 1.764 RESID 609 (S): HA 4.979 4.979 4.792 0.187 RESID 609 (S): C 173.269 173.269 174.637 -1.368 RESID 609 (S): CA 57.811 57.811 56.220 1.591 RESID 609 (S): CB 64.856 64.856 64.458 0.398 RESID 609 (S): H 8.948 8.948 8.590 0.358 RESID 610 (T): N 112.845 112.845 114.040 -1.195 RESID 610 (T): HA 3.871 3.871 4.179 -0.308 RESID 610 (T): C 174.439 174.439 175.000 -0.561 RESID 610 (T): CA 64.353 64.353 63.291 1.062 RESID 610 (T): CB 69.421 69.421 69.301 0.120 RESID 611 (G): N 112.157 112.157 111.878 0.279 RESID 611 (G): C 174.430 174.430 172.697 1.733 RESID 611 (G): CA 43.866 43.866 44.716 -0.850 RESID 611 (G): H 8.468 8.468 8.078 0.390 RESID 612 (T): N 120.992 120.992 120.570 0.422 RESID 612 (T): HA 5.483 5.483 4.902 0.581 RESID 612 (T): C 174.819 174.819 173.683 1.136 RESID 612 (T): CA 62.563 62.563 61.833 0.730 RESID 612 (T): CB 70.093 70.093 70.773 -0.680 RESID 612 (T): H 8.736 8.736 8.288 0.448 RESID 613 (S): N 122.602 122.602 122.571 0.031 RESID 613 (S): HA 5.489 5.489 5.047 0.442 RESID 613 (S): C 172.064 172.064 172.970 -0.906 RESID 613 (S): CA 58.813 58.813 57.511 1.302 RESID 613 (S): CB 67.694 67.694 67.002 0.692 RESID 613 (S): H 9.051 9.051 9.198 -0.147 RESID 614 (T): N 117.759 117.759 118.317 -0.558 RESID 614 (T): HA 5.256 5.256 5.073 0.183 RESID 614 (T): C 173.632 173.632 172.790 0.842 RESID 614 (T): CA 62.724 62.724 61.904 0.820 RESID 614 (T): CB 70.908 70.908 71.268 -0.360 RESID 614 (T): H 9.523 9.523 8.767 0.756 RESID 615 (Y): N 131.519 131.519 128.763 2.756 RESID 615 (Y): HA 5.213 5.213 4.980 0.233 RESID 615 (Y): C 172.999 172.999 175.053 -2.054 RESID 615 (Y): CA 57.163 57.163 56.023 1.140 RESID 615 (Y): CB 41.569 41.569 40.365 1.204 RESID 615 (Y): H 10.029 10.029 9.428 0.601 RESID 616 (T): N 124.674 124.674 123.459 1.215 RESID 616 (T): HA 4.370 4.370 4.750 -0.380 RESID 616 (T): CA 58.725 58.725 59.480 -0.755 RESID 616 (T): CB 70.070 70.070 69.963 0.107 RESID 616 (T): H 8.027 8.027 9.444 -1.417 RESID 617 (P): HA 4.092 4.092 4.627 -0.535 RESID 617 (P): C 177.011 177.011 176.938 0.073 RESID 617 (P): CA 62.887 62.887 62.121 0.766 RESID 617 (P): CB 32.324 32.324 32.836 -0.512 RESID 618 (G): N 108.881 108.881 105.989 2.892 RESID 618 (G): C 173.673 173.673 173.503 0.170 RESID 618 (G): CA 43.996 43.996 44.133 -0.137 RESID 618 (G): H 8.261 8.261 8.276 -0.015 RESID 619 (S): N 114.743 114.743 116.413 -1.670 RESID 619 (S): HA 4.537 4.537 4.297 0.240 RESID 619 (S): C 175.706 175.706 174.604 1.102 RESID 619 (S): CA 57.617 57.617 59.351 -1.734 RESID 619 (S): CB 64.294 64.294 62.811 1.483 RESID 619 (S): H 8.380 8.380 8.404 -0.024 RESID 620 (N): N 121.360 121.360 123.013 -1.653 RESID 620 (N): HA 4.412 4.412 4.726 -0.314 RESID 620 (N): C 175.289 175.289 174.793 0.496 RESID 620 (N): CA 54.353 54.353 54.108 0.245 RESID 620 (N): CB 37.733 37.733 37.735 -0.002 RESID 620 (N): H 9.296 9.296 8.891 0.405 RESID 621 (G): N 105.883 105.883 105.360 0.523 RESID 621 (G): C 174.510 174.510 173.197 1.313 RESID 621 (G): CA 45.229 45.229 45.819 -0.590 RESID 621 (G): H 8.528 8.528 8.568 -0.040 RESID 622 (A): N 123.803 123.803 122.563 1.240 RESID 622 (A): HA 4.416 4.416 4.576 -0.160 RESID 622 (A): C 176.820 176.820 176.436 0.384 RESID 622 (A): CA 51.851 51.851 51.337 0.514 RESID 622 (A): CB 19.804 19.804 19.370 0.434 RESID 622 (A): H 7.486 7.486 7.835 -0.349 RESID 623 (A): N 123.284 123.284 126.303 -3.019 RESID 623 (A): HA 4.590 4.590 4.154 0.436 RESID 623 (A): C 178.770 178.770 176.008 2.762 RESID 623 (A): CA 52.627 52.627 52.436 0.191 RESID 623 (A): CB 20.087 20.087 18.867 1.220 RESID 623 (A): H 8.397 8.397 8.667 -0.270 RESID 624 (G): N 108.970 108.970 106.650 2.320 RESID 624 (G): C 173.156 173.156 172.476 0.680 RESID 624 (G): CA 44.857 44.857 45.693 -0.836 RESID 624 (G): H 8.438 8.438 8.488 -0.050 RESID 625 (T): N 108.929 108.929 115.447 -6.518 RESID 625 (T): HA 4.603 4.603 4.796 -0.193 RESID 625 (T): C 172.765 172.765 172.969 -0.204 RESID 625 (T): CA 60.350 60.350 59.233 1.117 RESID 625 (T): CB 72.295 72.295 71.726 0.569 RESID 625 (T): H 7.833 7.833 8.706 -0.873 RESID 626 (I): N 123.623 123.623 120.950 2.673 RESID 626 (I): HA 4.817 4.817 5.219 -0.402 RESID 626 (I): C 175.596 175.596 175.399 0.197 RESID 626 (I): CA 61.049 61.049 59.636 1.413 RESID 626 (I): CB 41.178 41.178 40.291 0.887 RESID 626 (I): H 8.594 8.594 8.283 0.311 RESID 627 (R): N 127.431 127.431 127.175 0.256 RESID 627 (R): HA 4.935 4.935 4.699 0.236 RESID 627 (R): C 175.183 175.183 175.354 -0.171 RESID 627 (R): CA 53.768 53.768 54.038 -0.270 RESID 627 (R): CB 33.776 33.776 33.022 0.754 RESID 627 (R): H 8.979 8.979 9.061 -0.082 RESID 628 (T): N 118.452 118.452 118.553 -0.101 RESID 628 (T): HA 4.410 4.410 4.454 -0.044 RESID 628 (T): C 174.845 174.845 175.025 -0.180 RESID 628 (T): CA 63.962 63.962 62.136 1.827 RESID 628 (T): CB 69.488 69.488 69.035 0.453 RESID 628 (T): H 8.697 8.697 8.473 0.224 RESID 629 (G): N 114.137 114.137 111.738 2.399 RESID 629 (G): C 171.903 171.903 172.857 -0.954 RESID 629 (G): CA 43.747 43.747 44.245 -0.498 RESID 629 (G): H 8.626 8.626 8.263 0.363 RESID 630 (A): N 120.627 120.627 126.034 -5.407 RESID 630 (A): HA 3.692 3.692 4.196 -0.504 RESID 630 (A): CA 49.428 49.428 51.180 -1.752 RESID 630 (A): CB 18.071 18.071 18.882 -0.811 RESID 630 (A): H 7.980 7.980 8.265 -0.285 RESID 631 (P): HA 4.125 4.125 4.365 -0.240 RESID 631 (P): C 175.721 175.721 177.107 -1.386 RESID 631 (P): CA 62.940 62.940 61.720 1.220 RESID 631 (P): CB 31.745 31.745 32.326 -0.581 RESID 632 (S): N 113.689 113.689 115.681 -1.992 RESID 632 (S): HA 4.295 4.295 4.285 0.010 RESID 632 (S): C 173.816 173.816 174.644 -0.828 RESID 632 (S): CA 57.689 57.689 58.977 -1.288 RESID 632 (S): CB 64.133 64.133 61.396 2.737 RESID 632 (S): H 7.969 7.969 8.503 -0.534 N HA C CA CB H RESID 532 (T): -0.916 0.046 -0.898 -0.399 0.371 0.279 RESID 533 (T): -2.415 0.371 0.041 -2.620 0.461 0.164 RESID 534 (N): 2.234 -0.029 -0.109 0.686 -2.518 0.113 RESID 535 (K): 1.343 0.139 1.054 -0.632 -0.229 0.153 RESID 536 (V): 1.792 0.161 -0.505 0.873 2.575 -0.244 RESID 537 (T): 0.742 0.189 -0.616 -0.336 0.207 0.789 RESID 538 (V): 0.465 -0.267 1.189 -0.023 0.835 -0.286 RESID 539 (Y): -3.013 -0.034 -0.766 0.306 -0.045 0.379 RESID 540 (Y): -1.369 -0.653 -0.604 1.006 0.516 0.552 RESID 541 (K): 4.059 -0.327 -1.881 0.980 -0.089 0.735 RESID 542 (K): -2.034 -0.354 3.970 -4.179 -1.346 -0.207 RESID 543 (G): -0.396 ----- 1.530 1.292 ----- -0.399 RESID 544 (F): 1.898 -0.085 1.466 -1.065 -2.333 0.272 RESID 545 (N): -0.783 -0.483 2.361 3.369 -0.807 0.105 RESID 546 (S): -1.487 0.604 ----- -4.282 1.138 ----- RESID 547 (P): ----- 0.256 -0.253 0.185 0.412 ----- RESID 548 (Y): 0.999 0.558 -0.582 -2.629 0.640 1.077 RESID 549 (I): -2.523 0.124 -2.122 -0.282 0.264 ----- RESID 550 (H): 6.566 0.709 1.650 -0.134 1.426 0.440 RESID 551 (Y): -1.170 0.462 0.285 1.692 1.034 0.092 RESID 552 (R): -4.133 -0.268 ----- -0.224 -1.873 -0.517 RESID 553 (P): ----- 0.083 0.131 0.092 -0.529 ----- RESID 554 (A): 1.168 -0.117 2.403 2.209 1.041 0.023 RESID 555 (G): 4.495 ----- 1.094 0.550 ----- 0.439 RESID 556 (G): 0.976 ----- 0.269 -1.352 ----- 0.745 RESID 557 (S): 4.425 0.308 1.539 -0.132 0.574 1.059 RESID 558 (W): 2.677 -0.403 1.916 0.725 0.604 -0.084 RESID 559 (T): -8.773 -0.203 0.337 -2.470 0.769 -0.392 RESID 560 (A): -1.791 0.232 1.701 -0.573 -0.720 0.080 RESID 561 (A): 1.149 -0.637 ----- 1.355 -2.727 0.431 RESID 562 (P): ----- -0.720 -3.737 1.302 0.164 ----- RESID 563 (G): 1.821 ----- -0.373 -1.669 ----- 0.941 RESID 564 (V): 4.986 -0.050 0.552 0.471 -0.657 ----- RESID 565 (K): 6.160 -0.827 0.153 1.861 0.988 0.216 RESID 566 (M): 2.021 0.093 -0.281 -0.742 2.897 -0.284 RESID 567 (Q): -3.189 0.058 0.639 -0.258 0.277 0.197 RESID 568 (D): -3.695 0.208 0.790 0.561 -0.572 0.237 RESID 569 (A): -3.886 0.200 -2.487 -1.585 1.718 0.485 RESID 570 (E): 2.342 -0.130 -2.338 1.061 -2.896 1.737 RESID 571 (I): -1.139 0.187 -1.530 -3.383 1.237 -1.550 RESID 572 (S): 6.733 -0.177 1.915 1.978 -0.539 0.523 RESID 573 (G): 1.726 ----- 1.411 -0.512 ----- 0.162 RESID 574 (Y): -4.063 0.910 0.795 -0.696 0.882 0.039 RESID 575 (A): 2.335 0.138 1.002 0.152 2.631 ----- RESID 576 (K): ----- 0.408 -0.900 0.129 0.714 ----- RESID 577 (I): -2.197 -0.231 -2.466 1.655 0.519 -0.818 RESID 578 (T): -0.521 -0.107 -0.094 1.103 0.290 -0.535 RESID 579 (V): 2.029 -0.135 0.411 0.824 -0.632 0.877 RESID 580 (D): -1.707 -0.334 0.770 0.658 -0.388 0.080 RESID 581 (I): 2.081 0.045 -0.709 -0.916 -2.009 0.517 RESID 582 (G): 3.150 ----- 0.083 0.870 ----- 0.987 RESID 583 (S): 7.595 0.233 1.058 -0.556 0.396 0.797 RESID 584 (A): 0.258 0.192 -1.072 -0.548 0.593 0.272 RESID 585 (S): -5.465 -0.071 0.091 -0.549 0.948 0.205 RESID 586 (Q): -2.160 0.403 -0.312 -1.087 1.851 -0.412 RESID 587 (L): -0.993 -0.363 -0.865 -0.484 1.161 0.045 RESID 588 (E): 4.581 -0.087 0.310 0.907 0.005 -0.071 RESID 589 (A): 1.030 0.497 -0.468 -0.229 1.711 1.295 RESID 590 (A): -3.155 -0.156 -0.352 0.629 0.716 0.452 RESID 591 (F): -2.056 1.208 0.719 1.465 1.634 -0.088 RESID 592 (N): -4.548 -0.179 -2.162 1.831 -0.112 0.287 RESID 593 (D): -4.184 -0.112 0.491 -3.368 -0.355 -0.538 RESID 594 (G): 3.592 ----- -1.142 0.409 ----- 0.445 RESID 595 (N): 2.724 -0.118 -1.155 0.179 0.705 0.340 RESID 596 (N): -3.517 -0.531 -0.627 0.168 0.802 0.156 RESID 597 (N): -0.787 0.109 -0.940 0.600 1.481 -0.393 RESID 598 (W): -2.030 -0.297 -0.685 1.600 2.672 0.773 RESID 599 (D): -2.123 0.343 ----- -1.005 1.527 0.893 RESID 600 (S): 1.620 0.744 ----- -5.099 ----- 0.806 RESID 601 (N): 4.946 -0.450 1.716 -0.450 -0.112 0.154 RESID 602 (N): -2.823 0.045 2.094 -1.559 -0.683 0.582 RESID 603 (T): 0.490 -0.514 -0.140 1.942 -0.026 -0.144 RESID 604 (K): 0.561 -0.327 1.841 1.672 -0.759 -0.373 RESID 605 (N): -9.310 -0.574 -2.979 -0.014 -0.060 0.366 RESID 606 (Y): 0.200 0.205 0.627 0.171 -0.034 0.547 RESID 607 (L): -0.606 1.151 -0.017 -1.099 1.551 -0.372 RESID 608 (F): -1.641 -0.110 0.616 0.943 0.723 0.553 RESID 609 (S): 1.764 0.187 -1.368 1.591 0.398 0.358 RESID 610 (T): -1.195 -0.308 -0.561 1.062 0.120 ----- RESID 611 (G): 0.279 ----- 1.733 -0.850 ----- 0.390 RESID 612 (T): 0.422 0.581 1.136 0.730 -0.680 0.448 RESID 613 (S): 0.031 0.442 -0.906 1.302 0.692 -0.147 RESID 614 (T): -0.558 0.183 0.842 0.820 -0.360 0.756 RESID 615 (Y): 2.756 0.233 -2.054 1.140 1.204 0.601 RESID 616 (T): 1.215 -0.380 ----- -0.755 0.107 -1.417 RESID 617 (P): ----- -0.535 0.073 0.766 -0.512 ----- RESID 618 (G): 2.892 ----- 0.170 -0.137 ----- -0.015 RESID 619 (S): -1.670 0.240 1.102 -1.734 1.483 -0.024 RESID 620 (N): -1.653 -0.314 0.496 0.245 -0.002 0.405 RESID 621 (G): 0.523 ----- 1.313 -0.590 ----- -0.040 RESID 622 (A): 1.240 -0.160 0.384 0.514 0.434 -0.349 RESID 623 (A): -3.019 0.436 2.762 0.191 1.220 -0.270 RESID 624 (G): 2.320 ----- 0.680 -0.836 ----- -0.050 RESID 625 (T): -6.518 -0.193 -0.204 1.117 0.569 -0.873 RESID 626 (I): 2.673 -0.402 0.197 1.413 0.887 0.311 RESID 627 (R): 0.256 0.236 -0.171 -0.270 0.754 -0.082 RESID 628 (T): -0.101 -0.044 -0.180 1.827 0.453 0.224 RESID 629 (G): 2.399 ----- -0.954 -0.498 ----- 0.363 RESID 630 (A): -5.407 -0.504 ----- -1.752 -0.811 -0.285 RESID 631 (P): ----- -0.240 -1.386 1.220 -0.581 ----- RESID 632 (S): -1.992 0.010 -0.828 -1.288 2.737 -0.534 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 95 Average Difference: 0.021 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 113 Average Difference: -0.018 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.315 ppm Count: 95 Average Difference: -0.072 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 102 Average Difference: 0.014 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 88 Average Difference: -0.326 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 90 Average Difference: -0.177 +/- 0.536 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 174.338 -0.029 RESID 531 (G): CA 45.176 45.176 45.918 -0.742 RESID 532 (T): N 113.802 113.802 112.403 1.399 RESID 532 (T): HA 4.429 4.429 4.919 -0.490 RESID 532 (T): C 174.430 174.430 173.625 0.805 RESID 532 (T): CA 61.577 61.577 61.118 0.459 RESID 532 (T): CB 69.849 69.849 70.521 -0.672 RESID 532 (T): H 8.140 8.140 7.756 0.384 RESID 533 (T): N 115.407 115.407 120.554 -5.147 RESID 533 (T): HA 4.350 4.350 4.425 -0.075 RESID 533 (T): C 173.831 173.831 173.156 0.675 RESID 533 (T): CA 60.266 60.266 62.346 -2.080 RESID 533 (T): CB 69.788 69.788 70.233 -0.445 RESID 533 (T): H 8.019 8.019 9.235 -1.216 RESID 534 (N): N 121.822 121.822 120.599 1.223 RESID 534 (N): HA 4.836 4.836 4.770 0.066 RESID 534 (N): C 174.057 174.057 174.138 -0.081 RESID 534 (N): CA 52.686 52.686 53.788 -1.101 RESID 534 (N): CB 39.156 39.156 39.156 -0.000 RESID 534 (N): H 8.863 8.863 8.469 0.394 RESID 535 (K): N 119.369 119.369 118.939 0.430 RESID 535 (K): HA 5.185 5.185 5.068 0.117 RESID 535 (K): C 175.924 175.924 175.170 0.754 RESID 535 (K): CA 54.531 54.531 55.057 -0.526 RESID 535 (K): CB 36.016 36.016 36.625 -0.609 RESID 535 (K): H 8.347 8.347 8.156 0.191 RESID 536 (V): N 123.112 123.112 121.688 1.424 RESID 536 (V): HA 4.573 4.573 4.372 0.201 RESID 536 (V): C 174.602 174.602 175.452 -0.850 RESID 536 (V): CA 61.145 61.145 60.642 0.503 RESID 536 (V): CB 34.773 34.773 32.841 1.932 RESID 536 (V): H 8.828 8.828 8.927 -0.099 RESID 537 (T): N 125.255 125.255 124.237 1.018 RESID 537 (T): HA 5.396 5.396 5.042 0.354 RESID 537 (T): C 173.129 173.129 173.651 -0.522 RESID 537 (T): CA 61.611 61.611 62.593 -0.982 RESID 537 (T): CB 70.113 70.113 69.981 0.132 RESID 537 (T): H 8.914 8.914 8.329 0.585 RESID 538 (V): N 126.696 126.696 126.903 -0.207 RESID 538 (V): HA 4.534 4.534 4.763 -0.229 RESID 538 (V): C 175.565 175.565 174.394 1.171 RESID 538 (V): CA 60.879 60.879 61.209 -0.330 RESID 538 (V): CB 35.179 35.179 34.400 0.779 RESID 538 (V): H 8.585 8.585 9.003 -0.418 RESID 539 (Y): N 124.488 124.488 127.710 -3.222 RESID 539 (Y): HA 5.258 5.258 5.331 -0.073 RESID 539 (Y): C 174.309 174.309 174.768 -0.459 RESID 539 (Y): CA 57.266 57.266 56.880 0.386 RESID 539 (Y): CB 40.410 40.410 40.736 -0.326 RESID 539 (Y): H 9.111 9.111 8.822 0.289 RESID 540 (Y): N 125.848 125.848 127.570 -1.722 RESID 540 (Y): HA 5.026 5.026 5.694 -0.668 RESID 540 (Y): C 173.346 173.346 174.053 -0.707 RESID 540 (Y): CA 56.602 56.602 55.616 0.986 RESID 540 (Y): CB 42.958 42.958 42.868 0.090 RESID 540 (Y): H 9.580 9.580 8.989 0.591 RESID 541 (K): N 131.489 131.489 127.724 3.765 RESID 541 (K): HA 3.452 3.452 4.098 -0.646 RESID 541 (K): C 172.904 172.904 175.019 -2.115 RESID 541 (K): CA 55.715 55.715 55.395 0.320 RESID 541 (K): CB 33.097 33.097 33.067 0.030 RESID 541 (K): H 8.406 8.406 7.923 0.483 RESID 542 (K): N 125.132 125.132 127.194 -2.062 RESID 542 (K): HA 3.938 3.938 4.416 -0.478 RESID 542 (K): C 180.078 180.078 176.055 4.023 RESID 542 (K): CA 52.436 52.436 56.894 -4.458 RESID 542 (K): CB 31.605 31.605 32.955 -1.350 RESID 542 (K): H 7.515 7.515 7.745 -0.230 RESID 543 (G): N 112.724 112.724 112.550 0.174 RESID 543 (G): C 174.151 174.151 172.875 1.276 RESID 543 (G): CA 46.290 46.290 44.511 1.779 RESID 543 (G): H 7.629 7.629 8.096 -0.467 RESID 544 (F): N 121.583 121.583 119.780 1.803 RESID 544 (F): HA 4.722 4.722 4.939 -0.217 RESID 544 (F): C 175.876 175.876 175.991 -0.115 RESID 544 (F): CA 57.110 57.110 57.332 -0.222 RESID 544 (F): CB 38.391 38.391 40.112 -1.721 RESID 544 (F): H 8.557 8.557 8.356 0.201 RESID 545 (N): N 117.559 117.559 118.111 -0.552 RESID 545 (N): HA 4.464 4.464 4.892 -0.428 RESID 545 (N): C 176.289 176.289 175.040 1.249 RESID 545 (N): CA 56.420 56.420 54.049 2.371 RESID 545 (N): CB 39.263 39.263 39.671 -0.408 RESID 545 (N): H 8.561 8.561 8.567 -0.006 RESID 546 (S): N 112.901 112.901 114.043 -1.142 RESID 546 (S): HA 4.862 4.862 4.875 -0.013 RESID 546 (S): CA 53.586 53.586 55.794 -2.208 RESID 546 (S): CB 63.708 63.708 63.437 0.271 RESID 547 (P): HA 4.593 4.593 4.276 0.317 RESID 547 (P): C 175.806 175.806 175.090 0.716 RESID 547 (P): CA 62.521 62.521 62.402 0.119 RESID 547 (P): CB 32.663 32.663 32.290 0.373 RESID 548 (Y): N 122.230 122.230 121.115 1.115 RESID 548 (Y): HA 4.877 4.877 4.564 0.313 RESID 548 (Y): C 174.660 174.660 174.432 0.228 RESID 548 (Y): CA 56.660 56.660 57.137 -0.477 RESID 548 (Y): CB 40.462 40.462 43.158 -2.696 RESID 548 (Y): H 9.141 9.141 8.191 0.950 RESID 549 (I): N 118.425 118.425 117.065 1.360 RESID 549 (I): HA 5.072 5.072 4.764 0.308 RESID 549 (I): C 171.422 171.422 173.202 -1.780 RESID 549 (I): CA 58.429 58.429 58.723 -0.294 RESID 549 (I): CB 41.756 41.756 41.271 0.485 RESID 550 (H): N 133.248 133.248 126.144 7.104 RESID 550 (H): HA 5.363 5.363 4.702 0.661 RESID 550 (H): C 174.988 174.988 173.335 1.653 RESID 550 (H): CA 53.915 53.915 54.036 -0.121 RESID 550 (H): CB 34.774 34.774 32.490 2.284 RESID 550 (H): H 8.956 8.956 8.332 0.624 RESID 551 (Y): N 121.831 121.831 122.853 -1.022 RESID 551 (Y): HA 6.183 6.183 5.679 0.504 RESID 551 (Y): C 173.934 173.934 173.496 0.438 RESID 551 (Y): CA 56.668 56.668 54.700 1.968 RESID 551 (Y): CB 42.718 42.718 41.246 1.472 RESID 551 (Y): H 8.204 8.204 8.318 -0.114 RESID 552 (R): N 115.619 115.619 117.328 -1.709 RESID 552 (R): HA 4.762 4.762 4.925 -0.163 RESID 552 (R): CA 52.480 52.480 53.046 -0.566 RESID 552 (R): CB 32.038 32.038 32.566 -0.528 RESID 552 (R): H 8.674 8.674 9.065 -0.391 RESID 553 (P): HA 4.556 4.556 4.462 0.094 RESID 553 (P): C 176.736 176.736 176.785 -0.049 RESID 553 (P): CA 62.352 62.352 62.278 0.075 RESID 553 (P): CB 31.880 31.880 32.614 -0.734 RESID 554 (A): N 125.908 125.908 126.040 -0.132 RESID 554 (A): HA 4.022 4.022 3.897 0.125 RESID 554 (A): C 179.217 179.217 177.471 1.746 RESID 554 (A): CA 54.085 54.085 54.573 -0.488 RESID 554 (A): CB 18.232 18.232 18.879 -0.647 RESID 554 (A): H 8.293 8.293 8.259 0.034 RESID 555 (G): N 111.766 111.766 105.603 6.163 RESID 555 (G): C 174.796 174.796 173.649 1.147 RESID 555 (G): CA 45.641 45.641 44.626 1.015 RESID 555 (G): H 8.602 8.602 7.999 0.603 RESID 556 (G): N 109.512 109.512 111.586 -2.074 RESID 556 (G): C 173.368 173.368 173.280 0.088 RESID 556 (G): CA 44.206 44.206 45.902 -1.696 RESID 556 (G): H 8.494 8.494 8.228 0.266 RESID 557 (S): N 117.962 117.962 115.028 2.934 RESID 557 (S): HA 4.690 4.690 4.708 -0.018 RESID 557 (S): C 173.656 173.656 172.487 1.169 RESID 557 (S): CA 57.492 57.492 56.982 0.510 RESID 557 (S): CB 64.803 64.803 64.443 0.360 RESID 557 (S): H 8.681 8.681 7.753 0.928 RESID 558 (W): N 123.928 123.928 120.782 3.146 RESID 558 (W): HA 4.452 4.452 4.801 -0.349 RESID 558 (W): C 178.891 178.891 176.709 2.182 RESID 558 (W): CA 58.074 58.074 56.854 1.220 RESID 558 (W): CB 30.706 30.706 31.514 -0.808 RESID 558 (W): H 8.392 8.392 8.514 -0.122 RESID 559 (T): N 111.067 111.067 117.994 -6.927 RESID 559 (T): HA 4.037 4.037 4.442 -0.405 RESID 559 (T): C 174.782 174.782 174.392 0.390 RESID 559 (T): CA 61.321 61.321 63.209 -1.888 RESID 559 (T): CB 70.561 70.561 70.211 0.350 RESID 559 (T): H 7.953 7.953 8.635 -0.682 RESID 560 (A): N 123.046 123.046 123.997 -0.951 RESID 560 (A): HA 4.451 4.451 4.255 0.196 RESID 560 (A): C 178.493 178.493 176.576 1.917 RESID 560 (A): CA 51.914 51.914 52.123 -0.209 RESID 560 (A): CB 17.999 17.999 18.694 -0.695 RESID 560 (A): H 8.437 8.437 8.481 -0.044 RESID 561 (A): N 129.644 129.644 127.764 1.880 RESID 561 (A): HA 3.941 3.941 4.024 -0.083 RESID 561 (A): CA 51.756 51.756 49.975 1.781 RESID 561 (A): CB 16.150 16.150 18.386 -2.236 RESID 561 (A): H 8.828 8.828 8.247 0.581 RESID 562 (P): HA 3.898 3.898 4.335 -0.437 RESID 562 (P): C 173.280 173.280 176.733 -3.453 RESID 562 (P): CA 63.439 63.439 62.092 1.347 RESID 562 (P): CB 33.511 33.511 33.531 -0.020 RESID 563 (G): N 112.224 112.224 109.393 2.831 RESID 563 (G): C 173.977 173.977 174.047 -0.070 RESID 563 (G): CA 43.949 43.949 46.142 -2.193 RESID 563 (G): H 8.763 8.763 8.051 0.712 RESID 564 (V): N 123.427 123.427 117.617 5.810 RESID 564 (V): HA 4.401 4.401 4.397 0.004 RESID 564 (V): C 174.734 174.734 174.674 0.060 RESID 564 (V): CA 60.888 60.888 59.495 1.393 RESID 564 (V): CB 34.901 34.901 35.733 -0.832 RESID 565 (K): N 128.212 128.212 123.859 4.353 RESID 565 (K): HA 3.109 3.109 3.569 -0.460 RESID 565 (K): C 176.437 176.437 176.302 0.135 RESID 565 (K): CA 57.187 57.187 55.241 1.946 RESID 565 (K): CB 32.414 32.414 31.860 0.554 RESID 565 (K): H 8.486 8.486 8.162 0.324 RESID 566 (M): N 124.964 124.964 124.271 0.693 RESID 566 (M): HA 4.228 4.228 4.072 0.156 RESID 566 (M): C 175.652 175.652 175.855 -0.203 RESID 566 (M): CA 56.485 56.485 57.412 -0.927 RESID 566 (M): CB 35.011 35.011 32.418 2.593 RESID 566 (M): H 8.202 8.202 8.168 0.034 RESID 567 (Q): N 121.561 121.561 123.206 -1.645 RESID 567 (Q): HA 4.437 4.437 4.463 -0.026 RESID 567 (Q): C 175.809 175.809 175.185 0.624 RESID 567 (Q): CA 54.822 54.822 54.779 0.043 RESID 567 (Q): CB 30.182 30.182 30.538 -0.356 RESID 567 (Q): H 8.489 8.489 8.160 0.329 RESID 568 (D): N 121.881 121.881 125.130 -3.249 RESID 568 (D): HA 4.783 4.783 4.645 0.138 RESID 568 (D): C 176.715 176.715 175.892 0.823 RESID 568 (D): CA 56.167 56.167 55.393 0.774 RESID 568 (D): CB 40.239 40.239 40.533 -0.294 RESID 568 (D): H 8.780 8.780 8.695 0.085 RESID 569 (A): N 122.696 122.696 126.931 -4.235 RESID 569 (A): HA 4.352 4.352 4.089 0.263 RESID 569 (A): C 175.165 175.165 177.528 -2.363 RESID 569 (A): CA 50.493 50.493 52.190 -1.697 RESID 569 (A): CB 21.735 21.735 19.947 1.788 RESID 569 (A): H 8.463 8.463 8.196 0.267 RESID 570 (E): N 120.083 120.083 117.551 2.532 RESID 570 (E): HA 4.351 4.351 4.510 -0.159 RESID 570 (E): C 174.683 174.683 177.669 -2.986 RESID 570 (E): CA 57.525 57.525 56.634 0.891 RESID 570 (E): CB 27.231 27.231 30.244 -3.013 RESID 570 (E): H 10.398 10.398 8.537 1.861 RESID 571 (I): N 119.363 119.363 120.581 -1.218 RESID 571 (I): HA 4.379 4.379 4.197 0.182 RESID 571 (I): C 174.913 174.913 176.331 -1.418 RESID 571 (I): CA 58.820 58.820 62.547 -3.727 RESID 571 (I): CB 39.586 39.586 38.428 1.158 RESID 571 (I): H 6.526 6.526 8.107 -1.581 RESID 572 (S): N 121.258 121.258 114.402 6.856 RESID 572 (S): HA 4.352 4.352 4.522 -0.170 RESID 572 (S): C 175.617 175.617 173.616 2.001 RESID 572 (S): CA 60.125 60.125 58.225 1.900 RESID 572 (S): CB 63.063 63.063 63.676 -0.613 RESID 572 (S): H 8.618 8.618 8.147 0.471 RESID 573 (G): N 111.836 111.836 109.766 2.070 RESID 573 (G): C 173.828 173.828 172.398 1.430 RESID 573 (G): CA 44.855 44.855 45.364 -0.509 RESID 573 (G): H 8.691 8.691 8.521 0.170 RESID 574 (Y): N 116.297 116.297 120.214 -3.917 RESID 574 (Y): HA 5.761 5.761 4.710 1.051 RESID 574 (Y): C 175.520 175.520 174.728 0.792 RESID 574 (Y): CA 56.519 56.519 57.514 -0.995 RESID 574 (Y): CB 41.917 41.917 40.912 1.005 RESID 574 (Y): H 7.854 7.854 7.797 0.057 RESID 575 (A): N 126.117 126.117 122.861 3.256 RESID 575 (A): HA 5.407 5.407 4.788 0.619 RESID 575 (A): C 176.096 176.096 175.061 1.035 RESID 575 (A): CA 50.372 50.372 50.580 -0.208 RESID 575 (A): CB 24.366 24.366 21.684 2.682 RESID 576 (K): HA 5.710 5.710 5.387 0.323 RESID 576 (K): C 173.794 173.794 174.813 -1.019 RESID 576 (K): CA 55.390 55.390 55.296 0.094 RESID 576 (K): CB 36.941 36.941 36.013 0.928 RESID 577 (I): N 120.000 120.000 121.386 -1.386 RESID 577 (I): HA 4.445 4.445 4.559 -0.114 RESID 577 (I): C 171.242 171.242 173.488 -2.246 RESID 577 (I): CA 60.380 60.380 59.989 0.391 RESID 577 (I): CB 42.316 42.316 42.250 0.066 RESID 577 (I): H 8.041 8.041 8.955 -0.914 RESID 578 (T): N 122.357 122.357 120.753 1.604 RESID 578 (T): HA 5.344 5.344 5.529 -0.185 RESID 578 (T): C 173.601 173.601 173.732 -0.131 RESID 578 (T): CA 61.849 61.849 61.082 0.767 RESID 578 (T): CB 70.593 70.593 71.280 -0.687 RESID 578 (T): H 8.043 8.043 8.219 -0.176 RESID 579 (V): N 126.489 126.489 124.982 1.507 RESID 579 (V): HA 4.140 4.140 4.148 -0.008 RESID 579 (V): C 174.015 174.015 174.376 -0.361 RESID 579 (V): CA 60.252 60.252 60.089 0.163 RESID 579 (V): CB 35.153 35.153 34.333 0.820 RESID 579 (V): H 9.349 9.349 8.581 0.768 RESID 580 (D): N 126.891 126.891 127.673 -0.782 RESID 580 (D): HA 4.867 4.867 5.101 -0.234 RESID 580 (D): C 176.752 176.752 176.245 0.507 RESID 580 (D): CA 53.526 53.526 53.900 -0.374 RESID 580 (D): CB 41.816 41.816 41.900 -0.083 RESID 580 (D): H 8.616 8.616 8.508 0.108 RESID 581 (I): N 118.893 118.893 118.787 0.106 RESID 581 (I): HA 4.588 4.588 4.614 -0.026 RESID 581 (I): C 176.717 176.717 176.239 0.478 RESID 581 (I): CA 60.101 60.101 60.086 0.015 RESID 581 (I): CB 38.055 38.055 38.340 -0.285 RESID 581 (I): H 8.627 8.627 8.860 -0.233 RESID 582 (G): N 114.728 114.728 110.608 4.120 RESID 582 (G): C 174.442 174.442 175.113 -0.671 RESID 582 (G): CA 47.605 47.605 46.828 0.777 RESID 582 (G): H 9.075 9.075 7.898 1.177 RESID 583 (S): N 120.404 120.404 114.225 6.179 RESID 583 (S): HA 4.549 4.549 4.590 -0.041 RESID 583 (S): C 175.149 175.149 172.621 2.528 RESID 583 (S): CA 58.133 58.133 57.895 0.238 RESID 583 (S): CB 63.647 63.647 63.132 0.515 RESID 583 (S): H 8.812 8.812 7.846 0.966 RESID 584 (A): N 125.527 125.527 122.105 3.422 RESID 584 (A): HA 4.417 4.417 4.674 -0.257 RESID 584 (A): C 175.867 175.867 175.437 0.430 RESID 584 (A): CA 52.367 52.367 52.147 0.220 RESID 584 (A): CB 20.064 20.064 20.597 -0.533 RESID 584 (A): H 7.820 7.820 7.877 -0.057 RESID 585 (S): N 109.786 109.786 114.207 -4.421 RESID 585 (S): HA 4.564 4.564 4.596 -0.032 RESID 585 (S): C 173.978 173.978 173.757 0.221 RESID 585 (S): CA 58.220 58.220 59.059 -0.839 RESID 585 (S): CB 64.962 64.962 64.036 0.926 RESID 585 (S): H 8.785 8.785 8.596 0.189 RESID 586 (Q): N 116.690 116.690 118.739 -2.049 RESID 586 (Q): HA 5.148 5.148 4.882 0.266 RESID 586 (Q): C 172.923 172.923 173.211 -0.288 RESID 586 (Q): CA 53.996 53.996 55.057 -1.061 RESID 586 (Q): CB 34.540 34.540 32.989 1.550 RESID 586 (Q): H 7.144 7.144 7.603 -0.459 RESID 587 (L): N 123.011 123.011 123.270 -0.259 RESID 587 (L): HA 4.668 4.668 5.003 -0.335 RESID 587 (L): C 173.426 173.426 174.198 -0.772 RESID 587 (L): CA 53.378 53.378 53.969 -0.591 RESID 587 (L): CB 47.658 47.658 46.428 1.230 RESID 587 (L): H 9.226 9.226 9.219 0.007 RESID 588 (E): N 129.185 129.185 124.522 4.663 RESID 588 (E): HA 5.309 5.309 4.997 0.312 RESID 588 (E): C 175.409 175.409 174.807 0.602 RESID 588 (E): CA 54.650 54.650 53.925 0.725 RESID 588 (E): CB 32.048 32.048 32.078 -0.030 RESID 588 (E): H 8.830 8.830 8.627 0.203 RESID 589 (A): N 126.011 126.011 124.959 1.052 RESID 589 (A): HA 5.903 5.903 5.233 0.670 RESID 589 (A): C 174.861 174.861 175.738 -0.877 RESID 589 (A): CA 51.147 51.147 51.428 -0.281 RESID 589 (A): CB 24.857 24.857 22.548 2.309 RESID 589 (A): H 9.748 9.748 8.724 1.024 RESID 590 (A): N 120.783 120.783 125.255 -4.472 RESID 590 (A): HA 4.817 4.817 5.159 -0.342 RESID 590 (A): C 174.731 174.731 175.206 -0.475 RESID 590 (A): CA 51.128 51.128 50.457 0.671 RESID 590 (A): CB 23.100 23.100 22.641 0.459 RESID 590 (A): H 9.392 9.392 8.899 0.493 RESID 591 (F): N 116.572 116.572 118.234 -1.662 RESID 591 (F): HA 6.007 6.007 4.873 1.134 RESID 591 (F): C 175.059 175.059 174.555 0.504 RESID 591 (F): CA 56.456 56.456 56.469 -0.013 RESID 591 (F): CB 43.323 43.323 41.807 1.516 RESID 591 (F): H 8.394 8.394 8.767 -0.373 RESID 592 (N): N 116.166 116.166 119.792 -3.626 RESID 592 (N): HA 5.164 5.164 5.511 -0.347 RESID 592 (N): C 172.073 172.073 174.940 -2.867 RESID 592 (N): CA 53.727 53.727 51.195 2.532 RESID 592 (N): CB 41.232 41.232 41.050 0.182 RESID 592 (N): H 9.117 9.117 8.572 0.545 RESID 593 (D): N 118.039 118.039 119.214 -1.175 RESID 593 (D): HA 4.219 4.219 4.155 0.064 RESID 593 (D): C 177.248 177.248 176.595 0.653 RESID 593 (D): CA 52.251 52.251 55.577 -3.326 RESID 593 (D): CB 40.722 40.722 41.132 -0.410 RESID 593 (D): H 7.558 7.558 7.955 -0.397 RESID 594 (G): N 110.622 110.622 107.345 3.277 RESID 594 (G): C 173.126 173.126 173.169 -0.043 RESID 594 (G): CA 45.529 45.529 45.071 0.458 RESID 594 (G): H 8.742 8.742 7.924 0.818 RESID 595 (N): N 120.863 120.863 119.603 1.260 RESID 595 (N): HA 4.757 4.757 4.847 -0.090 RESID 595 (N): C 174.434 174.434 173.899 0.535 RESID 595 (N): CA 52.167 52.167 54.144 -1.977 RESID 595 (N): CB 39.388 39.388 39.092 0.296 RESID 595 (N): H 8.424 8.424 7.735 0.689 RESID 596 (N): N 113.308 113.308 119.505 -6.197 RESID 596 (N): HA 4.230 4.230 4.781 -0.551 RESID 596 (N): C 173.796 173.796 174.118 -0.322 RESID 596 (N): CA 54.425 54.425 54.730 -0.305 RESID 596 (N): CB 38.153 38.153 39.760 -1.607 RESID 596 (N): H 8.744 8.744 8.735 0.009 RESID 597 (N): N 118.418 118.418 121.157 -2.739 RESID 597 (N): HA 5.118 5.118 5.097 0.021 RESID 597 (N): C 173.474 173.474 173.488 -0.014 RESID 597 (N): CA 53.138 53.138 52.116 1.022 RESID 597 (N): CB 38.622 38.622 38.037 0.585 RESID 597 (N): H 8.032 8.032 8.537 -0.505 RESID 598 (W): N 120.990 120.990 122.683 -1.693 RESID 598 (W): HA 4.856 4.856 5.071 -0.215 RESID 598 (W): C 176.220 176.220 177.037 -0.817 RESID 598 (W): CA 57.233 57.233 56.502 0.731 RESID 598 (W): CB 32.219 32.219 30.892 1.327 RESID 598 (W): H 8.842 8.842 8.488 0.354 RESID 599 (D): N 122.210 122.210 126.871 -4.661 RESID 599 (D): HA 5.247 5.247 5.149 0.098 RESID 599 (D): CA 53.246 53.246 53.946 -0.700 RESID 599 (D): CB 41.898 41.898 40.758 1.140 RESID 599 (D): H 9.831 9.831 9.058 0.773 RESID 600 (S): N 117.252 117.252 116.099 1.153 RESID 600 (S): HA 5.141 5.141 5.095 0.046 RESID 600 (S): CA 55.907 55.907 59.411 -3.504 RESID 600 (S): H 9.328 9.328 8.518 0.810 RESID 601 (N): N 123.197 123.197 116.187 7.010 RESID 601 (N): HA 4.429 4.429 4.690 -0.261 RESID 601 (N): C 176.895 176.895 174.036 2.859 RESID 601 (N): CA 53.093 53.093 54.459 -1.366 RESID 601 (N): CB 39.150 39.150 38.316 0.835 RESID 601 (N): H 8.715 8.715 8.348 0.367 RESID 602 (N): N 116.099 116.099 117.373 -1.274 RESID 602 (N): HA 4.444 4.444 4.728 -0.283 RESID 602 (N): C 176.304 176.304 174.208 2.096 RESID 602 (N): CA 54.465 54.465 54.588 -0.123 RESID 602 (N): CB 37.277 37.277 39.054 -1.777 RESID 602 (N): H 9.184 9.184 8.535 0.649 RESID 603 (T): N 110.445 110.445 112.681 -2.236 RESID 603 (T): HA 3.835 3.835 4.489 -0.654 RESID 603 (T): C 173.186 173.186 173.747 -0.561 RESID 603 (T): CA 65.006 65.006 63.000 2.006 RESID 603 (T): CB 69.653 69.653 68.742 0.911 RESID 603 (T): H 7.829 7.829 8.188 -0.359 RESID 604 (K): N 121.909 121.909 120.491 1.418 RESID 604 (K): HA 4.137 4.137 4.414 -0.277 RESID 604 (K): C 177.262 177.262 175.810 1.452 RESID 604 (K): CA 57.767 57.767 55.694 2.073 RESID 604 (K): CB 32.376 32.376 33.408 -1.032 RESID 604 (K): H 7.714 7.714 7.884 -0.170 RESID 605 (N): N 108.823 108.823 116.069 -7.246 RESID 605 (N): HA 3.940 3.940 4.426 -0.486 RESID 605 (N): C 171.742 171.742 174.540 -2.798 RESID 605 (N): CA 54.159 54.159 54.722 -0.563 RESID 605 (N): CB 39.027 39.027 37.566 1.461 RESID 605 (N): H 8.274 8.274 7.979 0.295 RESID 606 (Y): N 117.628 117.628 118.558 -0.930 RESID 606 (Y): HA 4.827 4.827 4.562 0.265 RESID 606 (Y): C 174.468 174.468 174.206 0.262 RESID 606 (Y): CA 57.569 57.569 57.428 0.141 RESID 606 (Y): CB 41.555 41.555 42.143 -0.588 RESID 606 (Y): H 9.055 9.055 8.496 0.559 RESID 607 (L): N 121.811 121.811 118.979 2.832 RESID 607 (L): HA 5.303 5.303 4.590 0.713 RESID 607 (L): C 175.673 175.673 175.033 0.640 RESID 607 (L): CA 53.244 53.244 53.566 -0.322 RESID 607 (L): CB 43.971 43.971 42.454 1.517 RESID 607 (L): H 7.983 7.983 8.179 -0.196 RESID 608 (F): N 121.390 121.390 121.211 0.179 RESID 608 (F): HA 4.827 4.827 4.913 -0.086 RESID 608 (F): C 175.786 175.786 174.891 0.895 RESID 608 (F): CA 56.851 56.851 56.633 0.218 RESID 608 (F): CB 42.563 42.563 42.531 0.032 RESID 608 (F): H 9.240 9.240 8.984 0.256 RESID 609 (S): N 117.589 117.589 115.783 1.806 RESID 609 (S): HA 4.979 4.979 4.774 0.205 RESID 609 (S): C 173.269 173.269 174.560 -1.291 RESID 609 (S): CA 57.811 57.811 56.248 1.563 RESID 609 (S): CB 64.856 64.856 65.438 -0.582 RESID 609 (S): H 8.948 8.948 8.615 0.333 RESID 610 (T): N 112.845 112.845 115.303 -2.458 RESID 610 (T): HA 3.871 3.871 4.152 -0.281 RESID 610 (T): C 174.439 174.439 175.152 -0.713 RESID 610 (T): CA 64.353 64.353 63.499 0.854 RESID 610 (T): CB 69.421 69.421 69.284 0.137 RESID 611 (G): N 112.157 112.157 110.998 1.159 RESID 611 (G): C 174.430 174.430 172.690 1.740 RESID 611 (G): CA 43.866 43.866 44.719 -0.853 RESID 611 (G): H 8.468 8.468 8.040 0.428 RESID 612 (T): N 120.992 120.992 118.843 2.149 RESID 612 (T): HA 5.483 5.483 4.861 0.622 RESID 612 (T): C 174.819 174.819 173.037 1.782 RESID 612 (T): CA 62.563 62.563 61.576 0.987 RESID 612 (T): CB 70.093 70.093 71.105 -1.012 RESID 612 (T): H 8.736 8.736 8.334 0.402 RESID 613 (S): N 122.602 122.602 120.555 2.047 RESID 613 (S): HA 5.489 5.489 5.078 0.411 RESID 613 (S): C 172.064 172.064 172.816 -0.752 RESID 613 (S): CA 58.813 58.813 56.872 1.941 RESID 613 (S): CB 67.694 67.694 65.401 2.293 RESID 613 (S): H 9.051 9.051 9.196 -0.145 RESID 614 (T): N 117.759 117.759 120.805 -3.046 RESID 614 (T): HA 5.256 5.256 5.051 0.205 RESID 614 (T): C 173.632 173.632 172.627 1.005 RESID 614 (T): CA 62.724 62.724 61.920 0.804 RESID 614 (T): CB 70.908 70.908 70.936 -0.028 RESID 614 (T): H 9.523 9.523 8.801 0.722 RESID 615 (Y): N 131.519 131.519 129.103 2.416 RESID 615 (Y): HA 5.213 5.213 4.780 0.433 RESID 615 (Y): C 172.999 172.999 174.335 -1.336 RESID 615 (Y): CA 57.163 57.163 57.275 -0.112 RESID 615 (Y): CB 41.569 41.569 40.568 1.001 RESID 615 (Y): H 10.029 10.029 9.421 0.608 RESID 616 (T): N 124.674 124.674 124.898 -0.224 RESID 616 (T): HA 4.370 4.370 4.691 -0.321 RESID 616 (T): CA 58.725 58.725 59.389 -0.664 RESID 616 (T): CB 70.070 70.070 69.378 0.692 RESID 616 (T): H 8.027 8.027 8.806 -0.779 RESID 617 (P): HA 4.092 4.092 4.461 -0.369 RESID 617 (P): C 177.011 177.011 176.526 0.485 RESID 617 (P): CA 62.887 62.887 62.151 0.736 RESID 617 (P): CB 32.324 32.324 32.247 0.077 RESID 618 (G): N 108.881 108.881 108.013 0.868 RESID 618 (G): C 173.673 173.673 174.297 -0.624 RESID 618 (G): CA 43.996 43.996 44.551 -0.555 RESID 618 (G): H 8.261 8.261 8.514 -0.253 RESID 619 (S): N 114.743 114.743 114.384 0.359 RESID 619 (S): HA 4.537 4.537 4.461 0.076 RESID 619 (S): C 175.706 175.706 175.173 0.533 RESID 619 (S): CA 57.617 57.617 59.473 -1.856 RESID 619 (S): CB 64.294 64.294 64.208 0.086 RESID 619 (S): H 8.380 8.380 8.408 -0.028 RESID 620 (N): N 121.360 121.360 121.740 -0.380 RESID 620 (N): HA 4.412 4.412 4.825 -0.413 RESID 620 (N): C 175.289 175.289 174.920 0.369 RESID 620 (N): CA 54.353 54.353 52.780 1.573 RESID 620 (N): CB 37.733 37.733 38.017 -0.284 RESID 620 (N): H 9.296 9.296 8.168 1.128 RESID 621 (G): N 105.883 105.883 108.017 -2.134 RESID 621 (G): C 174.510 174.510 173.437 1.073 RESID 621 (G): CA 45.229 45.229 45.826 -0.597 RESID 621 (G): H 8.528 8.528 8.005 0.523 RESID 622 (A): N 123.803 123.803 121.754 2.049 RESID 622 (A): HA 4.416 4.416 4.584 -0.168 RESID 622 (A): C 176.820 176.820 176.486 0.334 RESID 622 (A): CA 51.851 51.851 50.964 0.887 RESID 622 (A): CB 19.804 19.804 20.724 -0.920 RESID 622 (A): H 7.486 7.486 7.725 -0.239 RESID 623 (A): N 123.284 123.284 127.266 -3.982 RESID 623 (A): HA 4.590 4.590 4.245 0.345 RESID 623 (A): C 178.770 178.770 176.966 1.804 RESID 623 (A): CA 52.627 52.627 53.338 -0.711 RESID 623 (A): CB 20.087 20.087 19.546 0.541 RESID 623 (A): H 8.397 8.397 8.665 -0.268 RESID 624 (G): N 108.970 108.970 110.441 -1.471 RESID 624 (G): C 173.156 173.156 173.473 -0.317 RESID 624 (G): CA 44.857 44.857 44.970 -0.113 RESID 624 (G): H 8.438 8.438 8.276 0.162 RESID 625 (T): N 108.929 108.929 110.764 -1.835 RESID 625 (T): HA 4.603 4.603 4.562 0.041 RESID 625 (T): C 172.765 172.765 172.445 0.320 RESID 625 (T): CA 60.350 60.350 60.477 -0.127 RESID 625 (T): CB 72.295 72.295 72.082 0.213 RESID 625 (T): H 7.833 7.833 7.508 0.325 RESID 626 (I): N 123.623 123.623 119.483 4.140 RESID 626 (I): HA 4.817 4.817 5.089 -0.272 RESID 626 (I): C 175.596 175.596 175.209 0.387 RESID 626 (I): CA 61.049 61.049 59.736 1.313 RESID 626 (I): CB 41.178 41.178 39.696 1.482 RESID 626 (I): H 8.594 8.594 8.278 0.316 RESID 627 (R): N 127.431 127.431 128.218 -0.787 RESID 627 (R): HA 4.935 4.935 4.742 0.193 RESID 627 (R): C 175.183 175.183 175.527 -0.344 RESID 627 (R): CA 53.768 53.768 54.666 -0.898 RESID 627 (R): CB 33.776 33.776 32.887 0.889 RESID 627 (R): H 8.979 8.979 9.034 -0.055 RESID 628 (T): N 118.452 118.452 119.592 -1.140 RESID 628 (T): HA 4.410 4.410 4.515 -0.105 RESID 628 (T): C 174.845 174.845 174.930 -0.085 RESID 628 (T): CA 63.962 63.962 61.490 2.472 RESID 628 (T): CB 69.488 69.488 69.012 0.476 RESID 628 (T): H 8.697 8.697 8.515 0.182 RESID 629 (G): N 114.137 114.137 110.945 3.192 RESID 629 (G): C 171.903 171.903 172.556 -0.653 RESID 629 (G): CA 43.747 43.747 44.262 -0.515 RESID 629 (G): H 8.626 8.626 8.308 0.318 RESID 630 (A): N 120.627 120.627 124.575 -3.948 RESID 630 (A): HA 3.692 3.692 4.231 -0.539 RESID 630 (A): CA 49.428 49.428 50.847 -1.419 RESID 630 (A): CB 18.071 18.071 18.393 -0.322 RESID 630 (A): H 7.980 7.980 8.194 -0.214 RESID 631 (P): HA 4.125 4.125 4.398 -0.273 RESID 631 (P): C 175.721 175.721 175.800 -0.079 RESID 631 (P): CA 62.940 62.940 62.436 0.504 RESID 631 (P): CB 31.745 31.745 32.526 -0.781 RESID 632 (S): N 113.689 113.689 118.090 -4.401 RESID 632 (S): HA 4.295 4.295 4.449 -0.154 RESID 632 (S): C 173.816 173.816 174.399 -0.583 RESID 632 (S): CA 57.689 57.689 58.575 -0.886 RESID 632 (S): CB 64.133 64.133 62.772 1.361 RESID 632 (S): H 7.969 7.969 8.276 -0.307 N HA C CA CB H RESID 532 (T): 1.399 -0.490 0.805 0.459 -0.672 0.384 RESID 533 (T): -5.147 -0.075 0.675 -2.080 -0.445 -1.216 RESID 534 (N): 1.223 0.066 -0.081 -1.101 -0.000 0.394 RESID 535 (K): 0.430 0.117 0.754 -0.526 -0.609 0.191 RESID 536 (V): 1.424 0.201 -0.850 0.503 1.932 -0.099 RESID 537 (T): 1.018 0.354 -0.522 -0.982 0.132 0.585 RESID 538 (V): -0.207 -0.229 1.171 -0.330 0.779 -0.418 RESID 539 (Y): -3.222 -0.073 -0.459 0.386 -0.326 0.289 RESID 540 (Y): -1.722 -0.668 -0.707 0.986 0.090 0.591 RESID 541 (K): 3.765 -0.646 -2.115 0.320 0.030 0.483 RESID 542 (K): -2.062 -0.478 4.023 -4.458 -1.350 -0.230 RESID 543 (G): 0.174 ----- 1.276 1.779 ----- -0.467 RESID 544 (F): 1.803 -0.217 -0.115 -0.222 -1.721 0.201 RESID 545 (N): -0.552 -0.428 1.249 2.371 -0.408 -0.006 RESID 546 (S): -1.142 -0.013 ----- -2.208 0.271 ----- RESID 547 (P): ----- 0.317 0.716 0.119 0.373 ----- RESID 548 (Y): 1.115 0.313 0.228 -0.477 -2.696 0.950 RESID 549 (I): 1.360 0.308 -1.780 -0.294 0.485 ----- RESID 550 (H): 7.104 0.661 1.653 -0.121 2.284 0.624 RESID 551 (Y): -1.022 0.504 0.438 1.968 1.472 -0.114 RESID 552 (R): -1.709 -0.163 ----- -0.566 -0.528 -0.391 RESID 553 (P): ----- 0.094 -0.049 0.075 -0.734 ----- RESID 554 (A): -0.132 0.125 1.746 -0.488 -0.647 0.034 RESID 555 (G): 6.163 ----- 1.147 1.015 ----- 0.603 RESID 556 (G): -2.074 ----- 0.088 -1.696 ----- 0.266 RESID 557 (S): 2.934 -0.018 1.169 0.510 0.360 0.928 RESID 558 (W): 3.146 -0.349 2.182 1.220 -0.808 -0.122 RESID 559 (T): -6.927 -0.405 0.390 -1.888 0.350 -0.682 RESID 560 (A): -0.951 0.196 1.917 -0.209 -0.695 -0.044 RESID 561 (A): 1.880 -0.083 ----- 1.781 -2.236 0.581 RESID 562 (P): ----- -0.437 -3.453 1.347 -0.020 ----- RESID 563 (G): 2.831 ----- -0.070 -2.193 ----- 0.712 RESID 564 (V): 5.810 0.004 0.060 1.393 -0.832 ----- RESID 565 (K): 4.353 -0.460 0.135 1.946 0.554 0.324 RESID 566 (M): 0.693 0.156 -0.203 -0.927 2.593 0.034 RESID 567 (Q): -1.645 -0.026 0.624 0.043 -0.356 0.329 RESID 568 (D): -3.249 0.138 0.823 0.774 -0.294 0.085 RESID 569 (A): -4.235 0.263 -2.363 -1.697 1.788 0.267 RESID 570 (E): 2.532 -0.159 -2.986 0.891 -3.013 1.861 RESID 571 (I): -1.218 0.182 -1.418 -3.727 1.158 -1.581 RESID 572 (S): 6.856 -0.170 2.001 1.900 -0.613 0.471 RESID 573 (G): 2.070 ----- 1.430 -0.509 ----- 0.170 RESID 574 (Y): -3.917 1.051 0.792 -0.995 1.005 0.057 RESID 575 (A): 3.256 0.619 1.035 -0.208 2.682 ----- RESID 576 (K): ----- 0.323 -1.019 0.094 0.928 ----- RESID 577 (I): -1.386 -0.114 -2.246 0.391 0.066 -0.914 RESID 578 (T): 1.604 -0.185 -0.131 0.767 -0.687 -0.176 RESID 579 (V): 1.507 -0.008 -0.361 0.163 0.820 0.768 RESID 580 (D): -0.782 -0.234 0.507 -0.374 -0.083 0.108 RESID 581 (I): 0.106 -0.026 0.478 0.015 -0.285 -0.233 RESID 582 (G): 4.120 ----- -0.671 0.777 ----- 1.177 RESID 583 (S): 6.179 -0.041 2.528 0.238 0.515 0.966 RESID 584 (A): 3.422 -0.257 0.430 0.220 -0.533 -0.057 RESID 585 (S): -4.421 -0.032 0.221 -0.839 0.926 0.189 RESID 586 (Q): -2.049 0.266 -0.288 -1.061 1.550 -0.459 RESID 587 (L): -0.259 -0.335 -0.772 -0.591 1.230 0.007 RESID 588 (E): 4.663 0.312 0.602 0.725 -0.030 0.203 RESID 589 (A): 1.052 0.670 -0.877 -0.281 2.309 1.024 RESID 590 (A): -4.472 -0.342 -0.475 0.671 0.459 0.493 RESID 591 (F): -1.662 1.134 0.504 -0.013 1.516 -0.373 RESID 592 (N): -3.626 -0.347 -2.867 2.532 0.182 0.545 RESID 593 (D): -1.175 0.064 0.653 -3.326 -0.410 -0.397 RESID 594 (G): 3.277 ----- -0.043 0.458 ----- 0.818 RESID 595 (N): 1.260 -0.090 0.535 -1.977 0.296 0.689 RESID 596 (N): -6.197 -0.551 -0.322 -0.305 -1.607 0.009 RESID 597 (N): -2.739 0.021 -0.014 1.022 0.585 -0.505 RESID 598 (W): -1.693 -0.215 -0.817 0.731 1.327 0.354 RESID 599 (D): -4.661 0.098 ----- -0.700 1.140 0.773 RESID 600 (S): 1.153 0.046 ----- -3.504 ----- 0.810 RESID 601 (N): 7.010 -0.261 2.859 -1.366 0.835 0.367 RESID 602 (N): -1.274 -0.283 2.096 -0.123 -1.777 0.649 RESID 603 (T): -2.236 -0.654 -0.561 2.006 0.911 -0.359 RESID 604 (K): 1.418 -0.277 1.452 2.073 -1.032 -0.170 RESID 605 (N): -7.246 -0.486 -2.798 -0.563 1.461 0.295 RESID 606 (Y): -0.930 0.265 0.262 0.141 -0.588 0.559 RESID 607 (L): 2.832 0.713 0.640 -0.322 1.517 -0.196 RESID 608 (F): 0.179 -0.086 0.895 0.218 0.032 0.256 RESID 609 (S): 1.806 0.205 -1.291 1.563 -0.582 0.333 RESID 610 (T): -2.458 -0.281 -0.713 0.854 0.137 ----- RESID 611 (G): 1.159 ----- 1.740 -0.853 ----- 0.428 RESID 612 (T): 2.149 0.622 1.782 0.987 -1.012 0.402 RESID 613 (S): 2.047 0.411 -0.752 1.941 2.293 -0.145 RESID 614 (T): -3.046 0.205 1.005 0.804 -0.028 0.722 RESID 615 (Y): 2.416 0.433 -1.336 -0.112 1.001 0.608 RESID 616 (T): -0.224 -0.321 ----- -0.664 0.692 -0.779 RESID 617 (P): ----- -0.369 0.485 0.736 0.077 ----- RESID 618 (G): 0.868 ----- -0.624 -0.555 ----- -0.253 RESID 619 (S): 0.359 0.076 0.533 -1.856 0.086 -0.028 RESID 620 (N): -0.380 -0.413 0.369 1.573 -0.284 1.128 RESID 621 (G): -2.134 ----- 1.073 -0.597 ----- 0.523 RESID 622 (A): 2.049 -0.168 0.334 0.887 -0.920 -0.239 RESID 623 (A): -3.982 0.345 1.804 -0.711 0.541 -0.268 RESID 624 (G): -1.471 ----- -0.317 -0.113 ----- 0.162 RESID 625 (T): -1.835 0.041 0.320 -0.127 0.213 0.325 RESID 626 (I): 4.140 -0.272 0.387 1.313 1.482 0.316 RESID 627 (R): -0.787 0.193 -0.344 -0.898 0.889 -0.055 RESID 628 (T): -1.140 -0.105 -0.085 2.472 0.476 0.182 RESID 629 (G): 3.192 ----- -0.653 -0.515 ----- 0.318 RESID 630 (A): -3.948 -0.539 ----- -1.419 -0.322 -0.214 RESID 631 (P): ----- -0.273 -0.079 0.504 -0.781 ----- RESID 632 (S): -4.401 -0.154 -0.583 -0.886 1.361 -0.307 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 95 Average Difference: -0.101 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 113 Average Difference: 0.003 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 95 Average Difference: -0.156 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 102 Average Difference: 0.045 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 88 Average Difference: -0.184 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 90 Average Difference: -0.182 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.810 0.499 RESID 531 (G): CA 45.176 45.176 44.539 0.637 RESID 532 (T): N 113.802 113.802 117.520 -3.718 RESID 532 (T): HA 4.429 4.429 4.111 0.318 RESID 532 (T): C 174.430 174.430 174.208 0.222 RESID 532 (T): CA 61.577 61.577 63.318 -1.741 RESID 532 (T): CB 69.849 69.849 69.499 0.350 RESID 532 (T): H 8.140 8.140 8.248 -0.108 RESID 533 (T): N 115.407 115.407 116.666 -1.259 RESID 533 (T): HA 4.350 4.350 4.503 -0.153 RESID 533 (T): C 173.831 173.831 173.387 0.444 RESID 533 (T): CA 60.266 60.266 60.503 -0.237 RESID 533 (T): CB 69.788 69.788 71.221 -1.433 RESID 533 (T): H 8.019 8.019 7.938 0.081 RESID 534 (N): N 121.822 121.822 117.855 3.967 RESID 534 (N): HA 4.836 4.836 4.997 -0.161 RESID 534 (N): C 174.057 174.057 174.012 0.045 RESID 534 (N): CA 52.686 52.686 51.986 0.700 RESID 534 (N): CB 39.156 39.156 41.118 -1.962 RESID 534 (N): H 8.863 8.863 8.775 0.088 RESID 535 (K): N 119.369 119.369 118.030 1.339 RESID 535 (K): HA 5.185 5.185 5.088 0.097 RESID 535 (K): C 175.924 175.924 174.923 1.001 RESID 535 (K): CA 54.531 54.531 55.263 -0.732 RESID 535 (K): CB 36.016 36.016 36.412 -0.396 RESID 535 (K): H 8.347 8.347 8.208 0.139 RESID 536 (V): N 123.112 123.112 121.249 1.863 RESID 536 (V): HA 4.573 4.573 4.390 0.183 RESID 536 (V): C 174.602 174.602 175.290 -0.688 RESID 536 (V): CA 61.145 61.145 61.650 -0.505 RESID 536 (V): CB 34.773 34.773 33.020 1.753 RESID 536 (V): H 8.828 8.828 9.098 -0.270 RESID 537 (T): N 125.255 125.255 124.882 0.373 RESID 537 (T): HA 5.396 5.396 5.245 0.151 RESID 537 (T): C 173.129 173.129 172.910 0.219 RESID 537 (T): CA 61.611 61.611 62.364 -0.753 RESID 537 (T): CB 70.113 70.113 70.230 -0.117 RESID 537 (T): H 8.914 8.914 8.303 0.611 RESID 538 (V): N 126.696 126.696 126.919 -0.223 RESID 538 (V): HA 4.534 4.534 4.997 -0.463 RESID 538 (V): C 175.565 175.565 173.432 2.133 RESID 538 (V): CA 60.879 60.879 59.419 1.460 RESID 538 (V): CB 35.179 35.179 35.502 -0.323 RESID 538 (V): H 8.585 8.585 8.782 -0.197 RESID 539 (Y): N 124.488 124.488 127.784 -3.296 RESID 539 (Y): HA 5.258 5.258 5.451 -0.193 RESID 539 (Y): C 174.309 174.309 175.106 -0.797 RESID 539 (Y): CA 57.266 57.266 55.746 1.520 RESID 539 (Y): CB 40.410 40.410 40.308 0.102 RESID 539 (Y): H 9.111 9.111 9.310 -0.199 RESID 540 (Y): N 125.848 125.848 125.900 -0.052 RESID 540 (Y): HA 5.026 5.026 5.701 -0.675 RESID 540 (Y): C 173.346 173.346 173.812 -0.466 RESID 540 (Y): CA 56.602 56.602 54.845 1.757 RESID 540 (Y): CB 42.958 42.958 42.669 0.289 RESID 540 (Y): H 9.580 9.580 9.479 0.101 RESID 541 (K): N 131.489 131.489 127.425 4.064 RESID 541 (K): HA 3.452 3.452 3.347 0.105 RESID 541 (K): C 172.904 172.904 174.519 -1.615 RESID 541 (K): CA 55.715 55.715 54.480 1.235 RESID 541 (K): CB 33.097 33.097 32.971 0.126 RESID 541 (K): H 8.406 8.406 7.920 0.486 RESID 542 (K): N 125.132 125.132 126.905 -1.773 RESID 542 (K): HA 3.938 3.938 3.660 0.278 RESID 542 (K): C 180.078 180.078 176.247 3.831 RESID 542 (K): CA 52.436 52.436 56.418 -3.982 RESID 542 (K): CB 31.605 31.605 32.695 -1.090 RESID 542 (K): H 7.515 7.515 7.436 0.079 RESID 543 (G): N 112.724 112.724 113.064 -0.340 RESID 543 (G): C 174.151 174.151 172.838 1.313 RESID 543 (G): CA 46.290 46.290 44.436 1.854 RESID 543 (G): H 7.629 7.629 8.076 -0.447 RESID 544 (F): N 121.583 121.583 119.443 2.140 RESID 544 (F): HA 4.722 4.722 5.029 -0.307 RESID 544 (F): C 175.876 175.876 175.960 -0.084 RESID 544 (F): CA 57.110 57.110 57.968 -0.858 RESID 544 (F): CB 38.391 38.391 40.384 -1.993 RESID 544 (F): H 8.557 8.557 8.416 0.141 RESID 545 (N): N 117.559 117.559 116.655 0.904 RESID 545 (N): HA 4.464 4.464 4.889 -0.425 RESID 545 (N): C 176.289 176.289 174.672 1.617 RESID 545 (N): CA 56.420 56.420 53.758 2.662 RESID 545 (N): CB 39.263 39.263 40.280 -1.017 RESID 545 (N): H 8.561 8.561 8.423 0.138 RESID 546 (S): N 112.901 112.901 115.898 -2.997 RESID 546 (S): HA 4.862 4.862 4.917 -0.055 RESID 546 (S): CA 53.586 53.586 56.321 -2.735 RESID 546 (S): CB 63.708 63.708 64.111 -0.403 RESID 547 (P): HA 4.593 4.593 4.311 0.282 RESID 547 (P): C 175.806 175.806 175.029 0.777 RESID 547 (P): CA 62.521 62.521 62.381 0.140 RESID 547 (P): CB 32.663 32.663 32.468 0.195 RESID 548 (Y): N 122.230 122.230 119.671 2.559 RESID 548 (Y): HA 4.877 4.877 4.447 0.430 RESID 548 (Y): C 174.660 174.660 173.827 0.833 RESID 548 (Y): CA 56.660 56.660 57.249 -0.589 RESID 548 (Y): CB 40.462 40.462 43.309 -2.847 RESID 548 (Y): H 9.141 9.141 8.487 0.654 RESID 549 (I): N 118.425 118.425 119.455 -1.030 RESID 549 (I): HA 5.072 5.072 4.503 0.569 RESID 549 (I): C 171.422 171.422 173.079 -1.657 RESID 549 (I): CA 58.429 58.429 58.658 -0.229 RESID 549 (I): CB 41.756 41.756 41.581 0.175 RESID 550 (H): N 133.248 133.248 126.841 6.407 RESID 550 (H): HA 5.363 5.363 4.716 0.647 RESID 550 (H): C 174.988 174.988 173.302 1.686 RESID 550 (H): CA 53.915 53.915 54.169 -0.254 RESID 550 (H): CB 34.774 34.774 32.799 1.975 RESID 550 (H): H 8.956 8.956 8.259 0.697 RESID 551 (Y): N 121.831 121.831 122.714 -0.883 RESID 551 (Y): HA 6.183 6.183 5.496 0.687 RESID 551 (Y): C 173.934 173.934 173.394 0.540 RESID 551 (Y): CA 56.668 56.668 54.856 1.812 RESID 551 (Y): CB 42.718 42.718 41.448 1.270 RESID 551 (Y): H 8.204 8.204 8.241 -0.037 RESID 552 (R): N 115.619 115.619 118.318 -2.699 RESID 552 (R): HA 4.762 4.762 4.703 0.059 RESID 552 (R): CA 52.480 52.480 52.743 -0.263 RESID 552 (R): CB 32.038 32.038 33.309 -1.271 RESID 552 (R): H 8.674 8.674 8.970 -0.296 RESID 553 (P): HA 4.556 4.556 4.525 0.031 RESID 553 (P): C 176.736 176.736 176.908 -0.172 RESID 553 (P): CA 62.352 62.352 62.258 0.094 RESID 553 (P): CB 31.880 31.880 32.791 -0.912 RESID 554 (A): N 125.908 125.908 124.910 0.998 RESID 554 (A): HA 4.022 4.022 3.862 0.160 RESID 554 (A): C 179.217 179.217 177.382 1.835 RESID 554 (A): CA 54.085 54.085 54.874 -0.790 RESID 554 (A): CB 18.232 18.232 18.775 -0.543 RESID 554 (A): H 8.293 8.293 8.289 0.004 RESID 555 (G): N 111.766 111.766 104.757 7.009 RESID 555 (G): C 174.796 174.796 173.629 1.167 RESID 555 (G): CA 45.641 45.641 44.765 0.876 RESID 555 (G): H 8.602 8.602 8.002 0.600 RESID 556 (G): N 109.512 109.512 111.542 -2.030 RESID 556 (G): C 173.368 173.368 173.195 0.173 RESID 556 (G): CA 44.206 44.206 45.716 -1.510 RESID 556 (G): H 8.494 8.494 8.107 0.387 RESID 557 (S): N 117.962 117.962 114.211 3.751 RESID 557 (S): HA 4.690 4.690 4.534 0.156 RESID 557 (S): C 173.656 173.656 172.505 1.151 RESID 557 (S): CA 57.492 57.492 57.384 0.108 RESID 557 (S): CB 64.803 64.803 64.518 0.285 RESID 557 (S): H 8.681 8.681 7.659 1.022 RESID 558 (W): N 123.928 123.928 122.087 1.841 RESID 558 (W): HA 4.452 4.452 4.754 -0.302 RESID 558 (W): C 178.891 178.891 177.085 1.806 RESID 558 (W): CA 58.074 58.074 56.733 1.341 RESID 558 (W): CB 30.706 30.706 30.665 0.041 RESID 558 (W): H 8.392 8.392 8.529 -0.137 RESID 559 (T): N 111.067 111.067 119.427 -8.360 RESID 559 (T): HA 4.037 4.037 4.376 -0.339 RESID 559 (T): C 174.782 174.782 174.459 0.323 RESID 559 (T): CA 61.321 61.321 63.578 -2.257 RESID 559 (T): CB 70.561 70.561 70.068 0.493 RESID 559 (T): H 7.953 7.953 8.527 -0.574 RESID 560 (A): N 123.046 123.046 123.880 -0.834 RESID 560 (A): HA 4.451 4.451 4.193 0.258 RESID 560 (A): C 178.493 178.493 176.529 1.964 RESID 560 (A): CA 51.914 51.914 52.334 -0.420 RESID 560 (A): CB 17.999 17.999 18.646 -0.647 RESID 560 (A): H 8.437 8.437 8.486 -0.049 RESID 561 (A): N 129.644 129.644 127.785 1.859 RESID 561 (A): HA 3.941 3.941 3.990 -0.049 RESID 561 (A): CA 51.756 51.756 49.876 1.881 RESID 561 (A): CB 16.150 16.150 18.416 -2.266 RESID 561 (A): H 8.828 8.828 8.193 0.635 RESID 562 (P): HA 3.898 3.898 4.416 -0.518 RESID 562 (P): C 173.280 173.280 176.852 -3.572 RESID 562 (P): CA 63.439 63.439 62.086 1.353 RESID 562 (P): CB 33.511 33.511 33.435 0.076 RESID 563 (G): N 112.224 112.224 109.930 2.294 RESID 563 (G): C 173.977 173.977 174.315 -0.338 RESID 563 (G): CA 43.949 43.949 45.947 -1.998 RESID 563 (G): H 8.763 8.763 7.752 1.011 RESID 564 (V): N 123.427 123.427 117.629 5.798 RESID 564 (V): HA 4.401 4.401 4.428 -0.027 RESID 564 (V): C 174.734 174.734 174.173 0.561 RESID 564 (V): CA 60.888 60.888 60.158 0.730 RESID 564 (V): CB 34.901 34.901 35.712 -0.811 RESID 565 (K): N 128.212 128.212 124.279 3.933 RESID 565 (K): HA 3.109 3.109 3.741 -0.632 RESID 565 (K): C 176.437 176.437 176.178 0.259 RESID 565 (K): CA 57.187 57.187 54.968 2.219 RESID 565 (K): CB 32.414 32.414 31.209 1.205 RESID 565 (K): H 8.486 8.486 8.307 0.179 RESID 566 (M): N 124.964 124.964 123.338 1.626 RESID 566 (M): HA 4.228 4.228 4.065 0.163 RESID 566 (M): C 175.652 175.652 175.757 -0.105 RESID 566 (M): CA 56.485 56.485 57.172 -0.687 RESID 566 (M): CB 35.011 35.011 32.365 2.646 RESID 566 (M): H 8.202 8.202 8.366 -0.164 RESID 567 (Q): N 121.561 121.561 124.392 -2.831 RESID 567 (Q): HA 4.437 4.437 4.431 0.006 RESID 567 (Q): C 175.809 175.809 175.446 0.363 RESID 567 (Q): CA 54.822 54.822 55.134 -0.312 RESID 567 (Q): CB 30.182 30.182 30.945 -0.763 RESID 567 (Q): H 8.489 8.489 8.267 0.222 RESID 568 (D): N 121.881 121.881 127.008 -5.127 RESID 568 (D): HA 4.783 4.783 4.586 0.197 RESID 568 (D): C 176.715 176.715 176.035 0.680 RESID 568 (D): CA 56.167 56.167 56.551 -0.384 RESID 568 (D): CB 40.239 40.239 41.694 -1.456 RESID 568 (D): H 8.780 8.780 8.718 0.062 RESID 569 (A): N 122.696 122.696 126.821 -4.125 RESID 569 (A): HA 4.352 4.352 4.228 0.124 RESID 569 (A): C 175.165 175.165 176.989 -1.824 RESID 569 (A): CA 50.493 50.493 51.560 -1.067 RESID 569 (A): CB 21.735 21.735 19.738 1.997 RESID 569 (A): H 8.463 8.463 8.048 0.415 RESID 570 (E): N 120.083 120.083 119.328 0.755 RESID 570 (E): HA 4.351 4.351 4.462 -0.111 RESID 570 (E): C 174.683 174.683 176.452 -1.769 RESID 570 (E): CA 57.525 57.525 56.544 0.981 RESID 570 (E): CB 27.231 27.231 29.350 -2.119 RESID 570 (E): H 10.398 10.398 8.699 1.699 RESID 571 (I): N 119.363 119.363 120.383 -1.020 RESID 571 (I): HA 4.379 4.379 4.303 0.076 RESID 571 (I): C 174.913 174.913 176.432 -1.519 RESID 571 (I): CA 58.820 58.820 61.472 -2.652 RESID 571 (I): CB 39.586 39.586 38.785 0.801 RESID 571 (I): H 6.526 6.526 7.730 -1.204 RESID 572 (S): N 121.258 121.258 115.892 5.366 RESID 572 (S): HA 4.352 4.352 4.427 -0.075 RESID 572 (S): C 175.617 175.617 173.824 1.793 RESID 572 (S): CA 60.125 60.125 58.421 1.704 RESID 572 (S): CB 63.063 63.063 63.339 -0.276 RESID 572 (S): H 8.618 8.618 7.982 0.636 RESID 573 (G): N 111.836 111.836 111.502 0.334 RESID 573 (G): C 173.828 173.828 173.118 0.710 RESID 573 (G): CA 44.855 44.855 45.304 -0.449 RESID 573 (G): H 8.691 8.691 8.768 -0.077 RESID 574 (Y): N 116.297 116.297 120.590 -4.293 RESID 574 (Y): HA 5.761 5.761 4.683 1.078 RESID 574 (Y): C 175.520 175.520 174.305 1.215 RESID 574 (Y): CA 56.519 56.519 57.509 -0.990 RESID 574 (Y): CB 41.917 41.917 40.991 0.926 RESID 574 (Y): H 7.854 7.854 7.554 0.300 RESID 575 (A): N 126.117 126.117 122.962 3.155 RESID 575 (A): HA 5.407 5.407 4.770 0.637 RESID 575 (A): C 176.096 176.096 175.135 0.961 RESID 575 (A): CA 50.372 50.372 50.444 -0.071 RESID 575 (A): CB 24.366 24.366 21.883 2.483 RESID 576 (K): HA 5.710 5.710 5.549 0.161 RESID 576 (K): C 173.794 173.794 174.621 -0.827 RESID 576 (K): CA 55.390 55.390 55.532 -0.142 RESID 576 (K): CB 36.941 36.941 36.679 0.262 RESID 577 (I): N 120.000 120.000 122.455 -2.455 RESID 577 (I): HA 4.445 4.445 4.711 -0.266 RESID 577 (I): C 171.242 171.242 173.518 -2.276 RESID 577 (I): CA 60.380 60.380 59.362 1.018 RESID 577 (I): CB 42.316 42.316 42.039 0.277 RESID 577 (I): H 8.041 8.041 8.702 -0.661 RESID 578 (T): N 122.357 122.357 122.358 -0.001 RESID 578 (T): HA 5.344 5.344 5.431 -0.087 RESID 578 (T): C 173.601 173.601 173.506 0.095 RESID 578 (T): CA 61.849 61.849 60.715 1.133 RESID 578 (T): CB 70.593 70.593 70.888 -0.295 RESID 578 (T): H 8.043 8.043 8.221 -0.178 RESID 579 (V): N 126.489 126.489 124.392 2.097 RESID 579 (V): HA 4.140 4.140 4.255 -0.115 RESID 579 (V): C 174.015 174.015 173.823 0.192 RESID 579 (V): CA 60.252 60.252 59.608 0.644 RESID 579 (V): CB 35.153 35.153 35.021 0.132 RESID 579 (V): H 9.349 9.349 8.560 0.789 RESID 580 (D): N 126.891 126.891 128.756 -1.865 RESID 580 (D): HA 4.867 4.867 5.021 -0.154 RESID 580 (D): C 176.752 176.752 175.923 0.829 RESID 580 (D): CA 53.526 53.526 53.607 -0.081 RESID 580 (D): CB 41.816 41.816 41.732 0.084 RESID 580 (D): H 8.616 8.616 8.576 0.040 RESID 581 (I): N 118.893 118.893 121.468 -2.575 RESID 581 (I): HA 4.588 4.588 4.615 -0.027 RESID 581 (I): C 176.717 176.717 175.001 1.716 RESID 581 (I): CA 60.101 60.101 59.436 0.665 RESID 581 (I): CB 38.055 38.055 38.200 -0.145 RESID 581 (I): H 8.627 8.627 8.114 0.513 RESID 582 (G): N 114.728 114.728 112.227 2.501 RESID 582 (G): C 174.442 174.442 175.058 -0.616 RESID 582 (G): CA 47.605 47.605 47.320 0.285 RESID 582 (G): H 9.075 9.075 9.056 0.019 RESID 583 (S): N 120.404 120.404 116.667 3.737 RESID 583 (S): HA 4.549 4.549 4.329 0.220 RESID 583 (S): C 175.149 175.149 174.340 0.809 RESID 583 (S): CA 58.133 58.133 59.115 -0.982 RESID 583 (S): CB 63.647 63.647 62.787 0.860 RESID 583 (S): H 8.812 8.812 8.290 0.522 RESID 584 (A): N 125.527 125.527 123.799 1.728 RESID 584 (A): HA 4.417 4.417 4.262 0.155 RESID 584 (A): C 175.867 175.867 176.796 -0.929 RESID 584 (A): CA 52.367 52.367 52.724 -0.357 RESID 584 (A): CB 20.064 20.064 19.448 0.616 RESID 584 (A): H 7.820 7.820 8.034 -0.214 RESID 585 (S): N 109.786 109.786 115.703 -5.917 RESID 585 (S): HA 4.564 4.564 4.546 0.018 RESID 585 (S): C 173.978 173.978 173.662 0.316 RESID 585 (S): CA 58.220 58.220 59.316 -1.096 RESID 585 (S): CB 64.962 64.962 64.144 0.818 RESID 585 (S): H 8.785 8.785 8.559 0.226 RESID 586 (Q): N 116.690 116.690 119.371 -2.681 RESID 586 (Q): HA 5.148 5.148 5.012 0.136 RESID 586 (Q): C 172.923 172.923 173.492 -0.569 RESID 586 (Q): CA 53.996 53.996 55.191 -1.195 RESID 586 (Q): CB 34.540 34.540 32.761 1.779 RESID 586 (Q): H 7.144 7.144 7.753 -0.609 RESID 587 (L): N 123.011 123.011 123.788 -0.777 RESID 587 (L): HA 4.668 4.668 5.056 -0.388 RESID 587 (L): C 173.426 173.426 174.426 -1.000 RESID 587 (L): CA 53.378 53.378 53.882 -0.504 RESID 587 (L): CB 47.658 47.658 46.657 1.001 RESID 587 (L): H 9.226 9.226 9.025 0.201 RESID 588 (E): N 129.185 129.185 124.629 4.556 RESID 588 (E): HA 5.309 5.309 5.536 -0.227 RESID 588 (E): C 175.409 175.409 175.089 0.320 RESID 588 (E): CA 54.650 54.650 54.161 0.489 RESID 588 (E): CB 32.048 32.048 32.278 -0.230 RESID 588 (E): H 8.830 8.830 8.917 -0.087 RESID 589 (A): N 126.011 126.011 125.485 0.526 RESID 589 (A): HA 5.903 5.903 5.384 0.519 RESID 589 (A): C 174.861 174.861 175.904 -1.043 RESID 589 (A): CA 51.147 51.147 51.158 -0.011 RESID 589 (A): CB 24.857 24.857 23.218 1.639 RESID 589 (A): H 9.748 9.748 8.490 1.258 RESID 590 (A): N 120.783 120.783 124.090 -3.307 RESID 590 (A): HA 4.817 4.817 5.023 -0.206 RESID 590 (A): C 174.731 174.731 175.463 -0.732 RESID 590 (A): CA 51.128 51.128 50.649 0.479 RESID 590 (A): CB 23.100 23.100 22.569 0.531 RESID 590 (A): H 9.392 9.392 9.038 0.354 RESID 591 (F): N 116.572 116.572 119.171 -2.599 RESID 591 (F): HA 6.007 6.007 4.789 1.218 RESID 591 (F): C 175.059 175.059 174.096 0.963 RESID 591 (F): CA 56.456 56.456 57.169 -0.712 RESID 591 (F): CB 43.323 43.323 42.855 0.468 RESID 591 (F): H 8.394 8.394 8.534 -0.140 RESID 592 (N): N 116.166 116.166 121.430 -5.264 RESID 592 (N): HA 5.164 5.164 5.123 0.041 RESID 592 (N): C 172.073 172.073 174.479 -2.406 RESID 592 (N): CA 53.727 53.727 51.791 1.936 RESID 592 (N): CB 41.232 41.232 40.696 0.536 RESID 592 (N): H 9.117 9.117 8.551 0.566 RESID 593 (D): N 118.039 118.039 122.582 -4.543 RESID 593 (D): HA 4.219 4.219 4.178 0.041 RESID 593 (D): C 177.248 177.248 177.292 -0.044 RESID 593 (D): CA 52.251 52.251 55.651 -3.400 RESID 593 (D): CB 40.722 40.722 40.469 0.253 RESID 593 (D): H 7.558 7.558 8.464 -0.906 RESID 594 (G): N 110.622 110.622 106.648 3.974 RESID 594 (G): C 173.126 173.126 174.058 -0.932 RESID 594 (G): CA 45.529 45.529 45.736 -0.207 RESID 594 (G): H 8.742 8.742 7.661 1.081 RESID 595 (N): N 120.863 120.863 118.743 2.120 RESID 595 (N): HA 4.757 4.757 4.926 -0.169 RESID 595 (N): C 174.434 174.434 174.258 0.176 RESID 595 (N): CA 52.167 52.167 52.018 0.149 RESID 595 (N): CB 39.388 39.388 38.618 0.770 RESID 595 (N): H 8.424 8.424 8.107 0.317 RESID 596 (N): N 113.308 113.308 117.221 -3.913 RESID 596 (N): HA 4.230 4.230 4.554 -0.324 RESID 596 (N): C 173.796 173.796 173.899 -0.103 RESID 596 (N): CA 54.425 54.425 54.263 0.162 RESID 596 (N): CB 38.153 38.153 37.439 0.714 RESID 596 (N): H 8.744 8.744 8.805 -0.061 RESID 597 (N): N 118.418 118.418 117.941 0.477 RESID 597 (N): HA 5.118 5.118 4.950 0.168 RESID 597 (N): C 173.474 173.474 173.399 0.075 RESID 597 (N): CA 53.138 53.138 52.608 0.530 RESID 597 (N): CB 38.622 38.622 39.448 -0.826 RESID 597 (N): H 8.032 8.032 8.183 -0.151 RESID 598 (W): N 120.990 120.990 122.351 -1.361 RESID 598 (W): HA 4.856 4.856 5.070 -0.214 RESID 598 (W): C 176.220 176.220 176.148 0.072 RESID 598 (W): CA 57.233 57.233 55.972 1.261 RESID 598 (W): CB 32.219 32.219 31.730 0.489 RESID 598 (W): H 8.842 8.842 8.664 0.178 RESID 599 (D): N 122.210 122.210 124.692 -2.482 RESID 599 (D): HA 5.247 5.247 5.091 0.156 RESID 599 (D): CA 53.246 53.246 54.141 -0.895 RESID 599 (D): CB 41.898 41.898 41.176 0.722 RESID 599 (D): H 9.831 9.831 8.747 1.084 RESID 600 (S): N 117.252 117.252 115.605 1.647 RESID 600 (S): HA 5.141 5.141 4.515 0.626 RESID 600 (S): CA 55.907 55.907 59.273 -3.366 RESID 600 (S): H 9.328 9.328 8.410 0.918 RESID 601 (N): N 123.197 123.197 119.059 4.138 RESID 601 (N): HA 4.429 4.429 4.746 -0.317 RESID 601 (N): C 176.895 176.895 174.668 2.227 RESID 601 (N): CA 53.093 53.093 52.861 0.232 RESID 601 (N): CB 39.150 39.150 37.458 1.692 RESID 601 (N): H 8.715 8.715 8.423 0.292 RESID 602 (N): N 116.099 116.099 119.443 -3.344 RESID 602 (N): HA 4.444 4.444 4.888 -0.444 RESID 602 (N): C 176.304 176.304 174.873 1.431 RESID 602 (N): CA 54.465 54.465 54.207 0.258 RESID 602 (N): CB 37.277 37.277 40.710 -3.433 RESID 602 (N): H 9.184 9.184 8.076 1.107 RESID 603 (T): N 110.445 110.445 113.627 -3.182 RESID 603 (T): HA 3.835 3.835 4.354 -0.519 RESID 603 (T): C 173.186 173.186 172.772 0.414 RESID 603 (T): CA 65.006 65.006 62.728 2.278 RESID 603 (T): CB 69.653 69.653 68.767 0.886 RESID 603 (T): H 7.829 7.829 7.804 0.025 RESID 604 (K): N 121.909 121.909 119.898 2.011 RESID 604 (K): HA 4.137 4.137 3.956 0.181 RESID 604 (K): C 177.262 177.262 175.785 1.477 RESID 604 (K): CA 57.767 57.767 56.787 0.980 RESID 604 (K): CB 32.376 32.376 30.962 1.414 RESID 604 (K): H 7.714 7.714 8.431 -0.718 RESID 605 (N): N 108.823 108.823 112.161 -3.338 RESID 605 (N): HA 3.940 3.940 3.806 0.134 RESID 605 (N): C 171.742 171.742 174.269 -2.527 RESID 605 (N): CA 54.159 54.159 55.060 -0.901 RESID 605 (N): CB 39.027 39.027 37.706 1.321 RESID 605 (N): H 8.274 8.274 7.858 0.416 RESID 606 (Y): N 117.628 117.628 116.971 0.657 RESID 606 (Y): HA 4.827 4.827 4.665 0.163 RESID 606 (Y): C 174.468 174.468 174.642 -0.174 RESID 606 (Y): CA 57.569 57.569 56.725 0.844 RESID 606 (Y): CB 41.555 41.555 40.695 0.860 RESID 606 (Y): H 9.055 9.055 7.922 1.133 RESID 607 (L): N 121.811 121.811 122.106 -0.295 RESID 607 (L): HA 5.303 5.303 4.414 0.889 RESID 607 (L): C 175.673 175.673 176.092 -0.419 RESID 607 (L): CA 53.244 53.244 54.173 -0.930 RESID 607 (L): CB 43.971 43.971 43.297 0.674 RESID 607 (L): H 7.983 7.983 8.389 -0.406 RESID 608 (F): N 121.390 121.390 120.850 0.540 RESID 608 (F): HA 4.827 4.827 4.908 -0.081 RESID 608 (F): C 175.786 175.786 174.635 1.151 RESID 608 (F): CA 56.851 56.851 56.517 0.334 RESID 608 (F): CB 42.563 42.563 42.611 -0.048 RESID 608 (F): H 9.240 9.240 9.015 0.225 RESID 609 (S): N 117.589 117.589 115.984 1.605 RESID 609 (S): HA 4.979 4.979 4.927 0.052 RESID 609 (S): C 173.269 173.269 174.879 -1.610 RESID 609 (S): CA 57.811 57.811 56.575 1.236 RESID 609 (S): CB 64.856 64.856 65.036 -0.180 RESID 609 (S): H 8.948 8.948 8.515 0.433 RESID 610 (T): N 112.845 112.845 116.178 -3.333 RESID 610 (T): HA 3.871 3.871 4.165 -0.294 RESID 610 (T): C 174.439 174.439 175.392 -0.953 RESID 610 (T): CA 64.353 64.353 63.501 0.852 RESID 610 (T): CB 69.421 69.421 69.129 0.291 RESID 611 (G): N 112.157 112.157 112.984 -0.827 RESID 611 (G): C 174.430 174.430 172.467 1.963 RESID 611 (G): CA 43.866 43.866 44.675 -0.809 RESID 611 (G): H 8.468 8.468 8.019 0.449 RESID 612 (T): N 120.992 120.992 119.068 1.924 RESID 612 (T): HA 5.483 5.483 5.207 0.276 RESID 612 (T): C 174.819 174.819 173.619 1.200 RESID 612 (T): CA 62.563 62.563 61.708 0.855 RESID 612 (T): CB 70.093 70.093 70.360 -0.267 RESID 612 (T): H 8.736 8.736 8.213 0.523 RESID 613 (S): N 122.602 122.602 120.911 1.691 RESID 613 (S): HA 5.489 5.489 4.823 0.666 RESID 613 (S): C 172.064 172.064 172.570 -0.506 RESID 613 (S): CA 58.813 58.813 56.781 2.032 RESID 613 (S): CB 67.694 67.694 64.873 2.821 RESID 613 (S): H 9.051 9.051 8.979 0.072 RESID 614 (T): N 117.759 117.759 120.000 -2.241 RESID 614 (T): HA 5.256 5.256 5.281 -0.025 RESID 614 (T): C 173.632 173.632 173.108 0.524 RESID 614 (T): CA 62.724 62.724 61.529 1.195 RESID 614 (T): CB 70.908 70.908 70.626 0.282 RESID 614 (T): H 9.523 9.523 8.380 1.143 RESID 615 (Y): N 131.519 131.519 128.643 2.876 RESID 615 (Y): HA 5.213 5.213 4.656 0.557 RESID 615 (Y): C 172.999 172.999 174.871 -1.872 RESID 615 (Y): CA 57.163 57.163 57.754 -0.591 RESID 615 (Y): CB 41.569 41.569 41.212 0.356 RESID 615 (Y): H 10.029 10.029 9.565 0.464 RESID 616 (T): N 124.674 124.674 123.138 1.536 RESID 616 (T): HA 4.370 4.370 4.864 -0.494 RESID 616 (T): CA 58.725 58.725 59.969 -1.244 RESID 616 (T): CB 70.070 70.070 69.862 0.208 RESID 616 (T): H 8.027 8.027 8.951 -0.924 RESID 617 (P): HA 4.092 4.092 4.827 -0.735 RESID 617 (P): C 177.011 177.011 176.603 0.408 RESID 617 (P): CA 62.887 62.887 61.864 1.023 RESID 617 (P): CB 32.324 32.324 32.273 0.051 RESID 618 (G): N 108.881 108.881 108.137 0.744 RESID 618 (G): C 173.673 173.673 174.879 -1.206 RESID 618 (G): CA 43.996 43.996 44.041 -0.045 RESID 618 (G): H 8.261 8.261 8.107 0.154 RESID 619 (S): N 114.743 114.743 117.751 -3.008 RESID 619 (S): HA 4.537 4.537 4.463 0.074 RESID 619 (S): C 175.706 175.706 174.318 1.388 RESID 619 (S): CA 57.617 57.617 57.524 0.093 RESID 619 (S): CB 64.294 64.294 60.774 3.520 RESID 619 (S): H 8.380 8.380 8.560 -0.180 RESID 620 (N): N 121.360 121.360 118.427 2.933 RESID 620 (N): HA 4.412 4.412 4.486 -0.074 RESID 620 (N): C 175.289 175.289 176.214 -0.925 RESID 620 (N): CA 54.353 54.353 54.638 -0.284 RESID 620 (N): CB 37.733 37.733 38.518 -0.785 RESID 620 (N): H 9.296 9.296 7.823 1.473 RESID 621 (G): N 105.883 105.883 108.316 -2.433 RESID 621 (G): C 174.510 174.510 173.143 1.367 RESID 621 (G): CA 45.229 45.229 45.570 -0.341 RESID 621 (G): H 8.528 8.528 8.924 -0.396 RESID 622 (A): N 123.803 123.803 124.477 -0.674 RESID 622 (A): HA 4.416 4.416 4.652 -0.236 RESID 622 (A): C 176.820 176.820 176.203 0.617 RESID 622 (A): CA 51.851 51.851 50.264 1.587 RESID 622 (A): CB 19.804 19.804 20.054 -0.250 RESID 622 (A): H 7.486 7.486 7.897 -0.411 RESID 623 (A): N 123.284 123.284 126.560 -3.276 RESID 623 (A): HA 4.590 4.590 4.238 0.352 RESID 623 (A): C 178.770 178.770 177.496 1.274 RESID 623 (A): CA 52.627 52.627 53.039 -0.412 RESID 623 (A): CB 20.087 20.087 19.623 0.464 RESID 623 (A): H 8.397 8.397 8.719 -0.322 RESID 624 (G): N 108.970 108.970 106.163 2.807 RESID 624 (G): C 173.156 173.156 173.313 -0.157 RESID 624 (G): CA 44.857 44.857 44.357 0.500 RESID 624 (G): H 8.438 8.438 8.541 -0.103 RESID 625 (T): N 108.929 108.929 110.764 -1.835 RESID 625 (T): HA 4.603 4.603 4.399 0.204 RESID 625 (T): C 172.765 172.765 172.601 0.164 RESID 625 (T): CA 60.350 60.350 60.598 -0.248 RESID 625 (T): CB 72.295 72.295 71.863 0.432 RESID 625 (T): H 7.833 7.833 8.162 -0.329 RESID 626 (I): N 123.623 123.623 119.527 4.096 RESID 626 (I): HA 4.817 4.817 5.034 -0.217 RESID 626 (I): C 175.596 175.596 175.232 0.364 RESID 626 (I): CA 61.049 61.049 59.593 1.456 RESID 626 (I): CB 41.178 41.178 39.450 1.728 RESID 626 (I): H 8.594 8.594 8.206 0.388 RESID 627 (R): N 127.431 127.431 128.812 -1.381 RESID 627 (R): HA 4.935 4.935 4.715 0.220 RESID 627 (R): C 175.183 175.183 175.133 0.050 RESID 627 (R): CA 53.768 53.768 54.632 -0.864 RESID 627 (R): CB 33.776 33.776 32.842 0.934 RESID 627 (R): H 8.979 8.979 8.897 0.082 RESID 628 (T): N 118.452 118.452 119.906 -1.454 RESID 628 (T): HA 4.410 4.410 4.521 -0.111 RESID 628 (T): C 174.845 174.845 175.074 -0.229 RESID 628 (T): CA 63.962 63.962 62.226 1.736 RESID 628 (T): CB 69.488 69.488 69.291 0.197 RESID 628 (T): H 8.697 8.697 8.467 0.230 RESID 629 (G): N 114.137 114.137 109.885 4.252 RESID 629 (G): C 171.903 171.903 172.843 -0.940 RESID 629 (G): CA 43.747 43.747 44.395 -0.648 RESID 629 (G): H 8.626 8.626 8.676 -0.050 RESID 630 (A): N 120.627 120.627 125.643 -5.016 RESID 630 (A): HA 3.692 3.692 4.212 -0.520 RESID 630 (A): CA 49.428 49.428 50.948 -1.520 RESID 630 (A): CB 18.071 18.071 18.597 -0.526 RESID 630 (A): H 7.980 7.980 8.275 -0.295 RESID 631 (P): HA 4.125 4.125 4.481 -0.356 RESID 631 (P): C 175.721 175.721 176.404 -0.683 RESID 631 (P): CA 62.940 62.940 62.439 0.501 RESID 631 (P): CB 31.745 31.745 32.507 -0.762 RESID 632 (S): N 113.689 113.689 116.993 -3.304 RESID 632 (S): HA 4.295 4.295 4.528 -0.233 RESID 632 (S): C 173.816 173.816 174.849 -1.033 RESID 632 (S): CA 57.689 57.689 58.093 -0.404 RESID 632 (S): CB 64.133 64.133 62.976 1.157 RESID 632 (S): H 7.969 7.969 8.373 -0.404 N HA C CA CB H RESID 532 (T): -3.718 0.318 0.222 -1.741 0.350 -0.108 RESID 533 (T): -1.259 -0.153 0.444 -0.237 -1.433 0.081 RESID 534 (N): 3.967 -0.161 0.045 0.700 -1.962 0.088 RESID 535 (K): 1.339 0.097 1.001 -0.732 -0.396 0.139 RESID 536 (V): 1.863 0.183 -0.688 -0.505 1.753 -0.270 RESID 537 (T): 0.373 0.151 0.219 -0.753 -0.117 0.611 RESID 538 (V): -0.223 -0.463 2.133 1.460 -0.323 -0.197 RESID 539 (Y): -3.296 -0.193 -0.797 1.520 0.102 -0.199 RESID 540 (Y): -0.052 -0.675 -0.466 1.757 0.289 0.101 RESID 541 (K): 4.064 0.105 -1.615 1.235 0.126 0.486 RESID 542 (K): -1.773 0.278 3.831 -3.982 -1.090 0.079 RESID 543 (G): -0.340 ----- 1.313 1.854 ----- -0.447 RESID 544 (F): 2.140 -0.307 -0.084 -0.858 -1.993 0.141 RESID 545 (N): 0.904 -0.425 1.617 2.662 -1.017 0.138 RESID 546 (S): -2.997 -0.055 ----- -2.735 -0.403 ----- RESID 547 (P): ----- 0.282 0.777 0.140 0.195 ----- RESID 548 (Y): 2.559 0.430 0.833 -0.589 -2.847 0.654 RESID 549 (I): -1.030 0.569 -1.657 -0.229 0.175 ----- RESID 550 (H): 6.407 0.647 1.686 -0.254 1.975 0.697 RESID 551 (Y): -0.883 0.687 0.540 1.812 1.270 -0.037 RESID 552 (R): -2.699 0.059 ----- -0.263 -1.271 -0.296 RESID 553 (P): ----- 0.031 -0.172 0.094 -0.912 ----- RESID 554 (A): 0.998 0.160 1.835 -0.790 -0.543 0.004 RESID 555 (G): 7.009 ----- 1.167 0.876 ----- 0.600 RESID 556 (G): -2.030 ----- 0.173 -1.510 ----- 0.387 RESID 557 (S): 3.751 0.156 1.151 0.108 0.285 1.022 RESID 558 (W): 1.841 -0.302 1.806 1.341 0.041 -0.137 RESID 559 (T): -8.360 -0.339 0.323 -2.257 0.493 -0.574 RESID 560 (A): -0.834 0.258 1.964 -0.420 -0.647 -0.049 RESID 561 (A): 1.859 -0.049 ----- 1.881 -2.266 0.635 RESID 562 (P): ----- -0.518 -3.572 1.353 0.076 ----- RESID 563 (G): 2.294 ----- -0.338 -1.998 ----- 1.011 RESID 564 (V): 5.798 -0.027 0.561 0.730 -0.811 ----- RESID 565 (K): 3.933 -0.632 0.259 2.219 1.205 0.179 RESID 566 (M): 1.626 0.163 -0.105 -0.687 2.646 -0.164 RESID 567 (Q): -2.831 0.006 0.363 -0.312 -0.763 0.222 RESID 568 (D): -5.127 0.197 0.680 -0.384 -1.456 0.062 RESID 569 (A): -4.125 0.124 -1.824 -1.067 1.997 0.415 RESID 570 (E): 0.755 -0.111 -1.769 0.981 -2.119 1.699 RESID 571 (I): -1.020 0.076 -1.519 -2.652 0.801 -1.204 RESID 572 (S): 5.366 -0.075 1.793 1.704 -0.276 0.636 RESID 573 (G): 0.334 ----- 0.710 -0.449 ----- -0.077 RESID 574 (Y): -4.293 1.078 1.215 -0.990 0.926 0.300 RESID 575 (A): 3.155 0.637 0.961 -0.071 2.483 ----- RESID 576 (K): ----- 0.161 -0.827 -0.142 0.262 ----- RESID 577 (I): -2.455 -0.266 -2.276 1.018 0.277 -0.661 RESID 578 (T): -0.001 -0.087 0.095 1.133 -0.295 -0.178 RESID 579 (V): 2.097 -0.115 0.192 0.644 0.132 0.789 RESID 580 (D): -1.865 -0.154 0.829 -0.081 0.084 0.040 RESID 581 (I): -2.575 -0.027 1.716 0.665 -0.145 0.513 RESID 582 (G): 2.501 ----- -0.616 0.285 ----- 0.019 RESID 583 (S): 3.737 0.220 0.809 -0.982 0.860 0.522 RESID 584 (A): 1.728 0.155 -0.929 -0.357 0.616 -0.214 RESID 585 (S): -5.917 0.018 0.316 -1.096 0.818 0.226 RESID 586 (Q): -2.681 0.136 -0.569 -1.195 1.779 -0.609 RESID 587 (L): -0.777 -0.388 -1.000 -0.504 1.001 0.201 RESID 588 (E): 4.556 -0.227 0.320 0.489 -0.230 -0.087 RESID 589 (A): 0.526 0.519 -1.043 -0.011 1.639 1.258 RESID 590 (A): -3.307 -0.206 -0.732 0.479 0.531 0.354 RESID 591 (F): -2.599 1.218 0.963 -0.712 0.468 -0.140 RESID 592 (N): -5.264 0.041 -2.406 1.936 0.536 0.566 RESID 593 (D): -4.543 0.041 -0.044 -3.400 0.253 -0.906 RESID 594 (G): 3.974 ----- -0.932 -0.207 ----- 1.081 RESID 595 (N): 2.120 -0.169 0.176 0.149 0.770 0.317 RESID 596 (N): -3.913 -0.324 -0.103 0.162 0.714 -0.061 RESID 597 (N): 0.477 0.168 0.075 0.530 -0.826 -0.151 RESID 598 (W): -1.361 -0.214 0.072 1.261 0.489 0.178 RESID 599 (D): -2.482 0.156 ----- -0.895 0.722 1.084 RESID 600 (S): 1.647 0.626 ----- -3.366 ----- 0.918 RESID 601 (N): 4.138 -0.317 2.227 0.232 1.692 0.292 RESID 602 (N): -3.344 -0.444 1.431 0.258 -3.433 1.107 RESID 603 (T): -3.182 -0.519 0.414 2.278 0.886 0.025 RESID 604 (K): 2.011 0.181 1.477 0.980 1.414 -0.718 RESID 605 (N): -3.338 0.134 -2.527 -0.901 1.321 0.416 RESID 606 (Y): 0.657 0.163 -0.174 0.844 0.860 1.133 RESID 607 (L): -0.295 0.889 -0.419 -0.930 0.674 -0.406 RESID 608 (F): 0.540 -0.081 1.151 0.334 -0.048 0.225 RESID 609 (S): 1.605 0.052 -1.610 1.236 -0.180 0.433 RESID 610 (T): -3.333 -0.294 -0.953 0.852 0.291 ----- RESID 611 (G): -0.827 ----- 1.963 -0.809 ----- 0.449 RESID 612 (T): 1.924 0.276 1.200 0.855 -0.267 0.523 RESID 613 (S): 1.691 0.666 -0.506 2.032 2.821 0.072 RESID 614 (T): -2.241 -0.025 0.524 1.195 0.282 1.143 RESID 615 (Y): 2.876 0.557 -1.872 -0.591 0.356 0.464 RESID 616 (T): 1.536 -0.494 ----- -1.244 0.208 -0.924 RESID 617 (P): ----- -0.735 0.408 1.023 0.051 ----- RESID 618 (G): 0.744 ----- -1.206 -0.045 ----- 0.154 RESID 619 (S): -3.008 0.074 1.388 0.093 3.520 -0.180 RESID 620 (N): 2.933 -0.074 -0.925 -0.284 -0.785 1.473 RESID 621 (G): -2.433 ----- 1.367 -0.341 ----- -0.396 RESID 622 (A): -0.674 -0.236 0.617 1.587 -0.250 -0.411 RESID 623 (A): -3.276 0.352 1.274 -0.412 0.464 -0.322 RESID 624 (G): 2.807 ----- -0.157 0.500 ----- -0.103 RESID 625 (T): -1.835 0.204 0.164 -0.248 0.432 -0.329 RESID 626 (I): 4.096 -0.217 0.364 1.456 1.728 0.388 RESID 627 (R): -1.381 0.220 0.050 -0.864 0.934 0.082 RESID 628 (T): -1.454 -0.111 -0.229 1.736 0.197 0.230 RESID 629 (G): 4.252 ----- -0.940 -0.648 ----- -0.050 RESID 630 (A): -5.016 -0.520 ----- -1.520 -0.526 -0.295 RESID 631 (P): ----- -0.356 -0.683 0.501 -0.762 ----- RESID 632 (S): -3.304 -0.233 -1.033 -0.404 1.157 -0.404 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 95 Average Difference: 0.085 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 113 Average Difference: -0.039 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 95 Average Difference: -0.130 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 102 Average Difference: -0.031 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 88 Average Difference: -0.205 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 90 Average Difference: -0.175 +/- 0.539 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 175.359 -1.050 RESID 531 (G): CA 45.176 45.176 44.967 0.209 RESID 532 (T): N 113.802 113.802 116.880 -3.078 RESID 532 (T): HA 4.429 4.429 3.797 0.632 RESID 532 (T): C 174.430 174.430 174.403 0.027 RESID 532 (T): CA 61.577 61.577 64.490 -2.913 RESID 532 (T): CB 69.849 69.849 68.657 1.192 RESID 532 (T): H 8.140 8.140 8.371 -0.231 RESID 533 (T): N 115.407 115.407 114.685 0.722 RESID 533 (T): HA 4.350 4.350 3.914 0.436 RESID 533 (T): C 173.831 173.831 173.479 0.352 RESID 533 (T): CA 60.266 60.266 63.486 -3.220 RESID 533 (T): CB 69.788 69.788 68.626 1.161 RESID 533 (T): H 8.019 8.019 8.302 -0.283 RESID 534 (N): N 121.822 121.822 120.537 1.285 RESID 534 (N): HA 4.836 4.836 4.830 0.006 RESID 534 (N): C 174.057 174.057 174.223 -0.166 RESID 534 (N): CA 52.686 52.686 53.570 -0.884 RESID 534 (N): CB 39.156 39.156 39.375 -0.219 RESID 534 (N): H 8.863 8.863 8.482 0.381 RESID 535 (K): N 119.369 119.369 119.047 0.322 RESID 535 (K): HA 5.185 5.185 5.133 0.052 RESID 535 (K): C 175.924 175.924 175.324 0.600 RESID 535 (K): CA 54.531 54.531 55.326 -0.795 RESID 535 (K): CB 36.016 36.016 36.546 -0.530 RESID 535 (K): H 8.347 8.347 8.187 0.160 RESID 536 (V): N 123.112 123.112 122.013 1.099 RESID 536 (V): HA 4.573 4.573 4.513 0.060 RESID 536 (V): C 174.602 174.602 175.452 -0.850 RESID 536 (V): CA 61.145 61.145 60.677 0.468 RESID 536 (V): CB 34.773 34.773 33.136 1.637 RESID 536 (V): H 8.828 8.828 9.061 -0.233 RESID 537 (T): N 125.255 125.255 123.393 1.862 RESID 537 (T): HA 5.396 5.396 4.949 0.447 RESID 537 (T): C 173.129 173.129 173.783 -0.654 RESID 537 (T): CA 61.611 61.611 62.635 -1.024 RESID 537 (T): CB 70.113 70.113 70.031 0.082 RESID 537 (T): H 8.914 8.914 8.844 0.070 RESID 538 (V): N 126.696 126.696 125.804 0.892 RESID 538 (V): HA 4.534 4.534 4.773 -0.239 RESID 538 (V): C 175.565 175.565 174.283 1.282 RESID 538 (V): CA 60.879 60.879 60.897 -0.018 RESID 538 (V): CB 35.179 35.179 34.325 0.854 RESID 538 (V): H 8.585 8.585 9.113 -0.528 RESID 539 (Y): N 124.488 124.488 128.014 -3.526 RESID 539 (Y): HA 5.258 5.258 5.308 -0.050 RESID 539 (Y): C 174.309 174.309 174.554 -0.245 RESID 539 (Y): CA 57.266 57.266 56.670 0.595 RESID 539 (Y): CB 40.410 40.410 41.312 -0.902 RESID 539 (Y): H 9.111 9.111 9.071 0.040 RESID 540 (Y): N 125.848 125.848 127.292 -1.444 RESID 540 (Y): HA 5.026 5.026 5.766 -0.740 RESID 540 (Y): C 173.346 173.346 173.857 -0.511 RESID 540 (Y): CA 56.602 56.602 54.377 2.225 RESID 540 (Y): CB 42.958 42.958 42.685 0.273 RESID 540 (Y): H 9.580 9.580 8.864 0.716 RESID 541 (K): N 131.489 131.489 128.025 3.464 RESID 541 (K): HA 3.452 3.452 4.135 -0.683 RESID 541 (K): C 172.904 172.904 174.878 -1.974 RESID 541 (K): CA 55.715 55.715 54.946 0.769 RESID 541 (K): CB 33.097 33.097 33.437 -0.340 RESID 541 (K): H 8.406 8.406 8.634 -0.228 RESID 542 (K): N 125.132 125.132 126.496 -1.364 RESID 542 (K): HA 3.938 3.938 3.789 0.149 RESID 542 (K): C 180.078 180.078 176.180 3.898 RESID 542 (K): CA 52.436 52.436 56.361 -3.925 RESID 542 (K): CB 31.605 31.605 32.833 -1.228 RESID 542 (K): H 7.515 7.515 7.490 0.025 RESID 543 (G): N 112.724 112.724 113.448 -0.724 RESID 543 (G): C 174.151 174.151 173.274 0.877 RESID 543 (G): CA 46.290 46.290 44.617 1.673 RESID 543 (G): H 7.629 7.629 8.026 -0.397 RESID 544 (F): N 121.583 121.583 119.643 1.940 RESID 544 (F): HA 4.722 4.722 4.927 -0.205 RESID 544 (F): C 175.876 175.876 175.559 0.317 RESID 544 (F): CA 57.110 57.110 57.600 -0.490 RESID 544 (F): CB 38.391 38.391 40.230 -1.839 RESID 544 (F): H 8.557 8.557 8.801 -0.244 RESID 545 (N): N 117.559 117.559 117.015 0.544 RESID 545 (N): HA 4.464 4.464 4.804 -0.340 RESID 545 (N): C 176.289 176.289 174.425 1.864 RESID 545 (N): CA 56.420 56.420 53.714 2.706 RESID 545 (N): CB 39.263 39.263 39.413 -0.151 RESID 545 (N): H 8.561 8.561 8.624 -0.063 RESID 546 (S): N 112.901 112.901 113.794 -0.893 RESID 546 (S): HA 4.862 4.862 4.837 0.025 RESID 546 (S): CA 53.586 53.586 56.212 -2.626 RESID 546 (S): CB 63.708 63.708 62.980 0.728 RESID 547 (P): HA 4.593 4.593 4.760 -0.167 RESID 547 (P): C 175.806 175.806 175.428 0.378 RESID 547 (P): CA 62.521 62.521 61.969 0.552 RESID 547 (P): CB 32.663 32.663 32.412 0.251 RESID 548 (Y): N 122.230 122.230 117.690 4.540 RESID 548 (Y): HA 4.877 4.877 4.477 0.400 RESID 548 (Y): C 174.660 174.660 174.853 -0.193 RESID 548 (Y): CA 56.660 56.660 57.309 -0.650 RESID 548 (Y): CB 40.462 40.462 42.923 -2.461 RESID 548 (Y): H 9.141 9.141 8.428 0.713 RESID 549 (I): N 118.425 118.425 115.891 2.534 RESID 549 (I): HA 5.072 5.072 4.700 0.372 RESID 549 (I): C 171.422 171.422 173.440 -2.018 RESID 549 (I): CA 58.429 58.429 58.995 -0.566 RESID 549 (I): CB 41.756 41.756 40.942 0.814 RESID 550 (H): N 133.248 133.248 126.446 6.802 RESID 550 (H): HA 5.363 5.363 4.986 0.377 RESID 550 (H): C 174.988 174.988 174.094 0.894 RESID 550 (H): CA 53.915 53.915 53.938 -0.023 RESID 550 (H): CB 34.774 34.774 33.136 1.638 RESID 550 (H): H 8.956 8.956 8.518 0.438 RESID 551 (Y): N 121.831 121.831 125.637 -3.806 RESID 551 (Y): HA 6.183 6.183 5.744 0.439 RESID 551 (Y): C 173.934 173.934 174.638 -0.704 RESID 551 (Y): CA 56.668 56.668 54.789 1.879 RESID 551 (Y): CB 42.718 42.718 42.214 0.504 RESID 551 (Y): H 8.204 8.204 8.267 -0.063 RESID 552 (R): N 115.619 115.619 119.766 -4.147 RESID 552 (R): HA 4.762 4.762 4.983 -0.221 RESID 552 (R): CA 52.480 52.480 53.047 -0.567 RESID 552 (R): CB 32.038 32.038 33.463 -1.425 RESID 552 (R): H 8.674 8.674 9.508 -0.834 RESID 553 (P): HA 4.556 4.556 4.609 -0.053 RESID 553 (P): C 176.736 176.736 177.061 -0.325 RESID 553 (P): CA 62.352 62.352 62.206 0.146 RESID 553 (P): CB 31.880 31.880 33.038 -1.158 RESID 554 (A): N 125.908 125.908 124.759 1.149 RESID 554 (A): HA 4.022 4.022 3.915 0.107 RESID 554 (A): C 179.217 179.217 177.869 1.348 RESID 554 (A): CA 54.085 54.085 54.539 -0.454 RESID 554 (A): CB 18.232 18.232 18.807 -0.575 RESID 554 (A): H 8.293 8.293 8.284 0.009 RESID 555 (G): N 111.766 111.766 105.884 5.882 RESID 555 (G): C 174.796 174.796 173.478 1.318 RESID 555 (G): CA 45.641 45.641 44.727 0.914 RESID 555 (G): H 8.602 8.602 7.935 0.667 RESID 556 (G): N 109.512 109.512 110.457 -0.945 RESID 556 (G): C 173.368 173.368 173.197 0.171 RESID 556 (G): CA 44.206 44.206 45.515 -1.309 RESID 556 (G): H 8.494 8.494 8.009 0.485 RESID 557 (S): N 117.962 117.962 114.483 3.479 RESID 557 (S): HA 4.690 4.690 4.598 0.092 RESID 557 (S): C 173.656 173.656 171.965 1.691 RESID 557 (S): CA 57.492 57.492 57.646 -0.154 RESID 557 (S): CB 64.803 64.803 64.167 0.636 RESID 557 (S): H 8.681 8.681 7.843 0.838 RESID 558 (W): N 123.928 123.928 120.678 3.250 RESID 558 (W): HA 4.452 4.452 5.030 -0.578 RESID 558 (W): C 178.891 178.891 176.729 2.162 RESID 558 (W): CA 58.074 58.074 56.103 1.971 RESID 558 (W): CB 30.706 30.706 30.668 0.038 RESID 558 (W): H 8.392 8.392 8.566 -0.174 RESID 559 (T): N 111.067 111.067 114.930 -3.863 RESID 559 (T): HA 4.037 4.037 4.066 -0.029 RESID 559 (T): C 174.782 174.782 174.450 0.332 RESID 559 (T): CA 61.321 61.321 62.878 -1.557 RESID 559 (T): CB 70.561 70.561 69.633 0.928 RESID 559 (T): H 7.953 7.953 8.177 -0.224 RESID 560 (A): N 123.046 123.046 127.360 -4.314 RESID 560 (A): HA 4.451 4.451 4.134 0.317 RESID 560 (A): C 178.493 178.493 176.901 1.592 RESID 560 (A): CA 51.914 51.914 52.376 -0.462 RESID 560 (A): CB 17.999 17.999 18.547 -0.548 RESID 560 (A): H 8.437 8.437 8.244 0.193 RESID 561 (A): N 129.644 129.644 127.233 2.411 RESID 561 (A): HA 3.941 3.941 4.338 -0.397 RESID 561 (A): CA 51.756 51.756 50.319 1.438 RESID 561 (A): CB 16.150 16.150 18.965 -2.815 RESID 561 (A): H 8.828 8.828 8.218 0.610 RESID 562 (P): HA 3.898 3.898 4.371 -0.473 RESID 562 (P): C 173.280 173.280 176.830 -3.550 RESID 562 (P): CA 63.439 63.439 61.979 1.460 RESID 562 (P): CB 33.511 33.511 32.937 0.574 RESID 563 (G): N 112.224 112.224 110.727 1.497 RESID 563 (G): C 173.977 173.977 174.300 -0.323 RESID 563 (G): CA 43.949 43.949 45.743 -1.794 RESID 563 (G): H 8.763 8.763 8.022 0.741 RESID 564 (V): N 123.427 123.427 117.722 5.705 RESID 564 (V): HA 4.401 4.401 4.331 0.070 RESID 564 (V): C 174.734 174.734 174.425 0.309 RESID 564 (V): CA 60.888 60.888 60.093 0.795 RESID 564 (V): CB 34.901 34.901 35.305 -0.404 RESID 565 (K): N 128.212 128.212 124.903 3.309 RESID 565 (K): HA 3.109 3.109 3.952 -0.843 RESID 565 (K): C 176.437 176.437 175.984 0.453 RESID 565 (K): CA 57.187 57.187 55.345 1.842 RESID 565 (K): CB 32.414 32.414 31.908 0.506 RESID 565 (K): H 8.486 8.486 8.429 0.057 RESID 566 (M): N 124.964 124.964 122.570 2.394 RESID 566 (M): HA 4.228 4.228 4.082 0.146 RESID 566 (M): C 175.652 175.652 175.839 -0.187 RESID 566 (M): CA 56.485 56.485 57.103 -0.618 RESID 566 (M): CB 35.011 35.011 32.872 2.139 RESID 566 (M): H 8.202 8.202 8.327 -0.125 RESID 567 (Q): N 121.561 121.561 120.653 0.908 RESID 567 (Q): HA 4.437 4.437 4.487 -0.050 RESID 567 (Q): C 175.809 175.809 174.744 1.065 RESID 567 (Q): CA 54.822 54.822 54.277 0.545 RESID 567 (Q): CB 30.182 30.182 32.292 -2.111 RESID 567 (Q): H 8.489 8.489 8.129 0.360 RESID 568 (D): N 121.881 121.881 125.715 -3.834 RESID 568 (D): HA 4.783 4.783 4.636 0.147 RESID 568 (D): C 176.715 176.715 175.925 0.790 RESID 568 (D): CA 56.167 56.167 55.328 0.839 RESID 568 (D): CB 40.239 40.239 40.301 -0.062 RESID 568 (D): H 8.780 8.780 8.658 0.122 RESID 569 (A): N 122.696 122.696 126.872 -4.176 RESID 569 (A): HA 4.352 4.352 4.070 0.282 RESID 569 (A): C 175.165 175.165 177.518 -2.353 RESID 569 (A): CA 50.493 50.493 52.505 -2.012 RESID 569 (A): CB 21.735 21.735 19.789 1.946 RESID 569 (A): H 8.463 8.463 8.170 0.293 RESID 570 (E): N 120.083 120.083 117.717 2.366 RESID 570 (E): HA 4.351 4.351 4.511 -0.160 RESID 570 (E): C 174.683 174.683 177.406 -2.723 RESID 570 (E): CA 57.525 57.525 56.860 0.665 RESID 570 (E): CB 27.231 27.231 29.942 -2.711 RESID 570 (E): H 10.398 10.398 8.503 1.895 RESID 571 (I): N 119.363 119.363 120.110 -0.747 RESID 571 (I): HA 4.379 4.379 4.276 0.103 RESID 571 (I): C 174.913 174.913 176.495 -1.582 RESID 571 (I): CA 58.820 58.820 61.708 -2.888 RESID 571 (I): CB 39.586 39.586 38.591 0.995 RESID 571 (I): H 6.526 6.526 8.015 -1.489 RESID 572 (S): N 121.258 121.258 115.083 6.175 RESID 572 (S): HA 4.352 4.352 4.556 -0.204 RESID 572 (S): C 175.617 175.617 173.714 1.903 RESID 572 (S): CA 60.125 60.125 58.365 1.760 RESID 572 (S): CB 63.063 63.063 63.712 -0.649 RESID 572 (S): H 8.618 8.618 8.292 0.326 RESID 573 (G): N 111.836 111.836 111.077 0.759 RESID 573 (G): C 173.828 173.828 172.134 1.694 RESID 573 (G): CA 44.855 44.855 45.173 -0.318 RESID 573 (G): H 8.691 8.691 8.543 0.148 RESID 574 (Y): N 116.297 116.297 120.118 -3.821 RESID 574 (Y): HA 5.761 5.761 4.597 1.164 RESID 574 (Y): C 175.520 175.520 174.658 0.862 RESID 574 (Y): CA 56.519 56.519 57.376 -0.857 RESID 574 (Y): CB 41.917 41.917 40.793 1.124 RESID 574 (Y): H 7.854 7.854 7.749 0.105 RESID 575 (A): N 126.117 126.117 122.499 3.618 RESID 575 (A): HA 5.407 5.407 4.852 0.555 RESID 575 (A): C 176.096 176.096 175.203 0.893 RESID 575 (A): CA 50.372 50.372 50.290 0.082 RESID 575 (A): CB 24.366 24.366 21.833 2.533 RESID 576 (K): HA 5.710 5.710 5.444 0.266 RESID 576 (K): C 173.794 173.794 174.681 -0.887 RESID 576 (K): CA 55.390 55.390 55.304 0.086 RESID 576 (K): CB 36.941 36.941 36.452 0.489 RESID 577 (I): N 120.000 120.000 120.038 -0.038 RESID 577 (I): HA 4.445 4.445 4.663 -0.218 RESID 577 (I): C 171.242 171.242 173.257 -2.015 RESID 577 (I): CA 60.380 60.380 60.718 -0.338 RESID 577 (I): CB 42.316 42.316 42.295 0.021 RESID 577 (I): H 8.041 8.041 8.969 -0.928 RESID 578 (T): N 122.357 122.357 121.430 0.927 RESID 578 (T): HA 5.344 5.344 5.612 -0.268 RESID 578 (T): C 173.601 173.601 173.970 -0.369 RESID 578 (T): CA 61.849 61.849 60.864 0.985 RESID 578 (T): CB 70.593 70.593 70.898 -0.305 RESID 578 (T): H 8.043 8.043 8.173 -0.130 RESID 579 (V): N 126.489 126.489 126.017 0.472 RESID 579 (V): HA 4.140 4.140 4.357 -0.217 RESID 579 (V): C 174.015 174.015 174.212 -0.197 RESID 579 (V): CA 60.252 60.252 61.046 -0.794 RESID 579 (V): CB 35.153 35.153 35.359 -0.206 RESID 579 (V): H 9.349 9.349 8.794 0.555 RESID 580 (D): N 126.891 126.891 128.387 -1.496 RESID 580 (D): HA 4.867 4.867 5.203 -0.336 RESID 580 (D): C 176.752 176.752 176.222 0.530 RESID 580 (D): CA 53.526 53.526 53.669 -0.143 RESID 580 (D): CB 41.816 41.816 41.983 -0.167 RESID 580 (D): H 8.616 8.616 8.638 -0.022 RESID 581 (I): N 118.893 118.893 119.343 -0.450 RESID 581 (I): HA 4.588 4.588 4.700 -0.112 RESID 581 (I): C 176.717 176.717 175.950 0.767 RESID 581 (I): CA 60.101 60.101 60.303 -0.202 RESID 581 (I): CB 38.055 38.055 38.938 -0.883 RESID 581 (I): H 8.627 8.627 8.732 -0.105 RESID 582 (G): N 114.728 114.728 110.729 3.999 RESID 582 (G): C 174.442 174.442 174.942 -0.500 RESID 582 (G): CA 47.605 47.605 46.545 1.060 RESID 582 (G): H 9.075 9.075 8.800 0.275 RESID 583 (S): N 120.404 120.404 114.643 5.761 RESID 583 (S): HA 4.549 4.549 4.609 -0.060 RESID 583 (S): C 175.149 175.149 172.619 2.530 RESID 583 (S): CA 58.133 58.133 57.729 0.404 RESID 583 (S): CB 63.647 63.647 62.380 1.268 RESID 583 (S): H 8.812 8.812 7.878 0.934 RESID 584 (A): N 125.527 125.527 122.376 3.151 RESID 584 (A): HA 4.417 4.417 4.690 -0.273 RESID 584 (A): C 175.867 175.867 175.490 0.377 RESID 584 (A): CA 52.367 52.367 52.414 -0.047 RESID 584 (A): CB 20.064 20.064 20.660 -0.596 RESID 584 (A): H 7.820 7.820 7.666 0.154 RESID 585 (S): N 109.786 109.786 114.626 -4.840 RESID 585 (S): HA 4.564 4.564 4.600 -0.036 RESID 585 (S): C 173.978 173.978 173.933 0.045 RESID 585 (S): CA 58.220 58.220 58.866 -0.646 RESID 585 (S): CB 64.962 64.962 64.195 0.767 RESID 585 (S): H 8.785 8.785 8.630 0.155 RESID 586 (Q): N 116.690 116.690 118.903 -2.213 RESID 586 (Q): HA 5.148 5.148 4.708 0.440 RESID 586 (Q): C 172.923 172.923 173.321 -0.398 RESID 586 (Q): CA 53.996 53.996 55.154 -1.157 RESID 586 (Q): CB 34.540 34.540 32.517 2.023 RESID 586 (Q): H 7.144 7.144 7.596 -0.452 RESID 587 (L): N 123.011 123.011 123.614 -0.603 RESID 587 (L): HA 4.668 4.668 5.050 -0.382 RESID 587 (L): C 173.426 173.426 174.595 -1.169 RESID 587 (L): CA 53.378 53.378 54.434 -1.056 RESID 587 (L): CB 47.658 47.658 46.467 1.191 RESID 587 (L): H 9.226 9.226 9.140 0.086 RESID 588 (E): N 129.185 129.185 125.092 4.093 RESID 588 (E): HA 5.309 5.309 5.193 0.116 RESID 588 (E): C 175.409 175.409 174.827 0.582 RESID 588 (E): CA 54.650 54.650 54.498 0.152 RESID 588 (E): CB 32.048 32.048 31.757 0.291 RESID 588 (E): H 8.830 8.830 9.280 -0.450 RESID 589 (A): N 126.011 126.011 124.708 1.303 RESID 589 (A): HA 5.903 5.903 5.009 0.894 RESID 589 (A): C 174.861 174.861 175.486 -0.625 RESID 589 (A): CA 51.147 51.147 50.838 0.309 RESID 589 (A): CB 24.857 24.857 21.634 3.224 RESID 589 (A): H 9.748 9.748 8.842 0.906 RESID 590 (A): N 120.783 120.783 124.085 -3.302 RESID 590 (A): HA 4.817 4.817 5.069 -0.252 RESID 590 (A): C 174.731 174.731 175.439 -0.708 RESID 590 (A): CA 51.128 51.128 50.502 0.626 RESID 590 (A): CB 23.100 23.100 22.586 0.514 RESID 590 (A): H 9.392 9.392 9.385 0.007 RESID 591 (F): N 116.572 116.572 118.409 -1.837 RESID 591 (F): HA 6.007 6.007 4.729 1.278 RESID 591 (F): C 175.059 175.059 174.214 0.845 RESID 591 (F): CA 56.456 56.456 56.622 -0.166 RESID 591 (F): CB 43.323 43.323 41.888 1.435 RESID 591 (F): H 8.394 8.394 8.680 -0.286 RESID 592 (N): N 116.166 116.166 120.995 -4.829 RESID 592 (N): HA 5.164 5.164 5.375 -0.211 RESID 592 (N): C 172.073 172.073 175.247 -3.174 RESID 592 (N): CA 53.727 53.727 51.209 2.518 RESID 592 (N): CB 41.232 41.232 40.846 0.386 RESID 592 (N): H 9.117 9.117 8.443 0.674 RESID 593 (D): N 118.039 118.039 120.932 -2.893 RESID 593 (D): HA 4.219 4.219 4.043 0.176 RESID 593 (D): C 177.248 177.248 176.834 0.414 RESID 593 (D): CA 52.251 52.251 56.919 -4.668 RESID 593 (D): CB 40.722 40.722 40.952 -0.230 RESID 593 (D): H 7.558 7.558 7.979 -0.421 RESID 594 (G): N 110.622 110.622 106.591 4.031 RESID 594 (G): C 173.126 173.126 173.000 0.126 RESID 594 (G): CA 45.529 45.529 45.022 0.507 RESID 594 (G): H 8.742 8.742 8.244 0.498 RESID 595 (N): N 120.863 120.863 118.231 2.632 RESID 595 (N): HA 4.757 4.757 4.964 -0.207 RESID 595 (N): C 174.434 174.434 173.524 0.910 RESID 595 (N): CA 52.167 52.167 54.156 -1.989 RESID 595 (N): CB 39.388 39.388 39.020 0.368 RESID 595 (N): H 8.424 8.424 8.048 0.376 RESID 596 (N): N 113.308 113.308 118.664 -5.356 RESID 596 (N): HA 4.230 4.230 4.736 -0.506 RESID 596 (N): C 173.796 173.796 174.289 -0.493 RESID 596 (N): CA 54.425 54.425 54.395 0.029 RESID 596 (N): CB 38.153 38.153 39.113 -0.960 RESID 596 (N): H 8.744 8.744 8.817 -0.073 RESID 597 (N): N 118.418 118.418 120.173 -1.755 RESID 597 (N): HA 5.118 5.118 5.146 -0.028 RESID 597 (N): C 173.474 173.474 173.529 -0.055 RESID 597 (N): CA 53.138 53.138 52.340 0.798 RESID 597 (N): CB 38.622 38.622 39.114 -0.492 RESID 597 (N): H 8.032 8.032 8.167 -0.135 RESID 598 (W): N 120.990 120.990 124.140 -3.150 RESID 598 (W): HA 4.856 4.856 5.443 -0.587 RESID 598 (W): C 176.220 176.220 177.021 -0.801 RESID 598 (W): CA 57.233 57.233 55.143 2.090 RESID 598 (W): CB 32.219 32.219 30.922 1.298 RESID 598 (W): H 8.842 8.842 8.712 0.130 RESID 599 (D): N 122.210 122.210 127.622 -5.412 RESID 599 (D): HA 5.247 5.247 4.990 0.257 RESID 599 (D): CA 53.246 53.246 53.736 -0.490 RESID 599 (D): CB 41.898 41.898 39.367 2.531 RESID 599 (D): H 9.831 9.831 8.917 0.914 RESID 600 (S): N 117.252 117.252 116.012 1.240 RESID 600 (S): HA 5.141 5.141 4.734 0.407 RESID 600 (S): CA 55.907 55.907 60.089 -4.181 RESID 600 (S): H 9.328 9.328 7.817 1.511 RESID 601 (N): N 123.197 123.197 115.985 7.212 RESID 601 (N): HA 4.429 4.429 4.825 -0.396 RESID 601 (N): C 176.895 176.895 175.006 1.889 RESID 601 (N): CA 53.093 53.093 53.778 -0.685 RESID 601 (N): CB 39.150 39.150 38.481 0.669 RESID 601 (N): H 8.715 8.715 8.587 0.128 RESID 602 (N): N 116.099 116.099 117.989 -1.890 RESID 602 (N): HA 4.444 4.444 4.432 0.012 RESID 602 (N): C 176.304 176.304 174.282 2.022 RESID 602 (N): CA 54.465 54.465 55.532 -1.067 RESID 602 (N): CB 37.277 37.277 38.287 -1.010 RESID 602 (N): H 9.184 9.184 8.961 0.223 RESID 603 (T): N 110.445 110.445 113.628 -3.183 RESID 603 (T): HA 3.835 3.835 4.377 -0.542 RESID 603 (T): C 173.186 173.186 172.936 0.250 RESID 603 (T): CA 65.006 65.006 62.975 2.031 RESID 603 (T): CB 69.653 69.653 69.882 -0.229 RESID 603 (T): H 7.829 7.829 7.867 -0.037 RESID 604 (K): N 121.909 121.909 124.464 -2.555 RESID 604 (K): HA 4.137 4.137 4.246 -0.109 RESID 604 (K): C 177.262 177.262 175.113 2.149 RESID 604 (K): CA 57.767 57.767 57.134 0.633 RESID 604 (K): CB 32.376 32.376 32.588 -0.212 RESID 604 (K): H 7.714 7.714 8.284 -0.570 RESID 605 (N): N 108.823 108.823 116.021 -7.198 RESID 605 (N): HA 3.940 3.940 4.520 -0.580 RESID 605 (N): C 171.742 171.742 174.602 -2.860 RESID 605 (N): CA 54.159 54.159 55.019 -0.860 RESID 605 (N): CB 39.027 39.027 37.693 1.334 RESID 605 (N): H 8.274 8.274 8.189 0.085 RESID 606 (Y): N 117.628 117.628 117.302 0.326 RESID 606 (Y): HA 4.827 4.827 4.526 0.301 RESID 606 (Y): C 174.468 174.468 174.160 0.308 RESID 606 (Y): CA 57.569 57.569 56.987 0.582 RESID 606 (Y): CB 41.555 41.555 41.843 -0.288 RESID 606 (Y): H 9.055 9.055 8.629 0.426 RESID 607 (L): N 121.811 121.811 120.323 1.488 RESID 607 (L): HA 5.303 5.303 4.207 1.096 RESID 607 (L): C 175.673 175.673 175.012 0.661 RESID 607 (L): CA 53.244 53.244 53.807 -0.563 RESID 607 (L): CB 43.971 43.971 43.333 0.638 RESID 607 (L): H 7.983 7.983 8.052 -0.069 RESID 608 (F): N 121.390 121.390 122.863 -1.473 RESID 608 (F): HA 4.827 4.827 4.881 -0.054 RESID 608 (F): C 175.786 175.786 174.167 1.619 RESID 608 (F): CA 56.851 56.851 56.709 0.142 RESID 608 (F): CB 42.563 42.563 43.141 -0.578 RESID 608 (F): H 9.240 9.240 8.639 0.601 RESID 609 (S): N 117.589 117.589 115.235 2.354 RESID 609 (S): HA 4.979 4.979 4.794 0.185 RESID 609 (S): C 173.269 173.269 174.006 -0.737 RESID 609 (S): CA 57.811 57.811 55.997 1.814 RESID 609 (S): CB 64.856 64.856 65.095 -0.239 RESID 609 (S): H 8.948 8.948 8.530 0.418 RESID 610 (T): N 112.845 112.845 114.919 -2.074 RESID 610 (T): HA 3.871 3.871 4.061 -0.190 RESID 610 (T): C 174.439 174.439 175.188 -0.749 RESID 610 (T): CA 64.353 64.353 63.603 0.750 RESID 610 (T): CB 69.421 69.421 69.257 0.164 RESID 611 (G): N 112.157 112.157 111.245 0.912 RESID 611 (G): C 174.430 174.430 172.713 1.717 RESID 611 (G): CA 43.866 43.866 44.752 -0.886 RESID 611 (G): H 8.468 8.468 8.035 0.433 RESID 612 (T): N 120.992 120.992 119.449 1.543 RESID 612 (T): HA 5.483 5.483 5.079 0.404 RESID 612 (T): C 174.819 174.819 173.575 1.244 RESID 612 (T): CA 62.563 62.563 61.443 1.120 RESID 612 (T): CB 70.093 70.093 71.326 -1.233 RESID 612 (T): H 8.736 8.736 8.241 0.495 RESID 613 (S): N 122.602 122.602 119.465 3.137 RESID 613 (S): HA 5.489 5.489 5.033 0.456 RESID 613 (S): C 172.064 172.064 173.021 -0.957 RESID 613 (S): CA 58.813 58.813 56.897 1.916 RESID 613 (S): CB 67.694 67.694 66.000 1.694 RESID 613 (S): H 9.051 9.051 9.173 -0.122 RESID 614 (T): N 117.759 117.759 117.551 0.208 RESID 614 (T): HA 5.256 5.256 5.171 0.085 RESID 614 (T): C 173.632 173.632 172.993 0.639 RESID 614 (T): CA 62.724 62.724 61.972 0.752 RESID 614 (T): CB 70.908 70.908 71.288 -0.380 RESID 614 (T): H 9.523 9.523 8.549 0.974 RESID 615 (Y): N 131.519 131.519 128.965 2.554 RESID 615 (Y): HA 5.213 5.213 4.668 0.545 RESID 615 (Y): C 172.999 172.999 174.868 -1.869 RESID 615 (Y): CA 57.163 57.163 57.044 0.119 RESID 615 (Y): CB 41.569 41.569 40.232 1.337 RESID 615 (Y): H 10.029 10.029 9.344 0.685 RESID 616 (T): N 124.674 124.674 123.860 0.814 RESID 616 (T): HA 4.370 4.370 4.935 -0.565 RESID 616 (T): CA 58.725 58.725 59.571 -0.846 RESID 616 (T): CB 70.070 70.070 69.425 0.645 RESID 616 (T): H 8.027 8.027 8.944 -0.917 RESID 617 (P): HA 4.092 4.092 4.387 -0.295 RESID 617 (P): C 177.011 177.011 177.014 -0.003 RESID 617 (P): CA 62.887 62.887 62.181 0.706 RESID 617 (P): CB 32.324 32.324 32.081 0.243 RESID 618 (G): N 108.881 108.881 109.123 -0.242 RESID 618 (G): C 173.673 173.673 174.528 -0.855 RESID 618 (G): CA 43.996 43.996 44.624 -0.628 RESID 618 (G): H 8.261 8.261 7.884 0.377 RESID 619 (S): N 114.743 114.743 115.629 -0.886 RESID 619 (S): HA 4.537 4.537 4.536 0.001 RESID 619 (S): C 175.706 175.706 173.446 2.260 RESID 619 (S): CA 57.617 57.617 58.156 -0.539 RESID 619 (S): CB 64.294 64.294 63.396 0.898 RESID 619 (S): H 8.380 8.380 8.333 0.047 RESID 620 (N): N 121.360 121.360 119.930 1.430 RESID 620 (N): HA 4.412 4.412 4.776 -0.364 RESID 620 (N): C 175.289 175.289 175.159 0.130 RESID 620 (N): CA 54.353 54.353 54.194 0.159 RESID 620 (N): CB 37.733 37.733 38.689 -0.956 RESID 620 (N): H 9.296 9.296 8.246 1.050 RESID 621 (G): N 105.883 105.883 107.895 -2.012 RESID 621 (G): C 174.510 174.510 173.454 1.056 RESID 621 (G): CA 45.229 45.229 46.305 -1.076 RESID 621 (G): H 8.528 8.528 8.512 0.016 RESID 622 (A): N 123.803 123.803 122.174 1.629 RESID 622 (A): HA 4.416 4.416 4.558 -0.142 RESID 622 (A): C 176.820 176.820 176.062 0.758 RESID 622 (A): CA 51.851 51.851 50.722 1.129 RESID 622 (A): CB 19.804 19.804 20.349 -0.545 RESID 622 (A): H 7.486 7.486 7.955 -0.469 RESID 623 (A): N 123.284 123.284 127.431 -4.147 RESID 623 (A): HA 4.590 4.590 4.184 0.406 RESID 623 (A): C 178.770 178.770 177.843 0.927 RESID 623 (A): CA 52.627 52.627 52.903 -0.276 RESID 623 (A): CB 20.087 20.087 19.087 1.000 RESID 623 (A): H 8.397 8.397 8.668 -0.271 RESID 624 (G): N 108.970 108.970 112.303 -3.333 RESID 624 (G): C 173.156 173.156 173.200 -0.044 RESID 624 (G): CA 44.857 44.857 44.980 -0.124 RESID 624 (G): H 8.438 8.438 8.804 -0.366 RESID 625 (T): N 108.929 108.929 110.404 -1.475 RESID 625 (T): HA 4.603 4.603 4.416 0.187 RESID 625 (T): C 172.765 172.765 172.689 0.076 RESID 625 (T): CA 60.350 60.350 60.794 -0.444 RESID 625 (T): CB 72.295 72.295 72.082 0.213 RESID 625 (T): H 7.833 7.833 7.667 0.166 RESID 626 (I): N 123.623 123.623 119.771 3.852 RESID 626 (I): HA 4.817 4.817 4.962 -0.145 RESID 626 (I): C 175.596 175.596 175.351 0.245 RESID 626 (I): CA 61.049 61.049 59.709 1.340 RESID 626 (I): CB 41.178 41.178 39.248 1.931 RESID 626 (I): H 8.594 8.594 8.100 0.494 RESID 627 (R): N 127.431 127.431 128.049 -0.618 RESID 627 (R): HA 4.935 4.935 4.718 0.217 RESID 627 (R): C 175.183 175.183 175.564 -0.381 RESID 627 (R): CA 53.768 53.768 54.379 -0.611 RESID 627 (R): CB 33.776 33.776 32.614 1.162 RESID 627 (R): H 8.979 8.979 9.002 -0.023 RESID 628 (T): N 118.452 118.452 120.359 -1.907 RESID 628 (T): HA 4.410 4.410 4.472 -0.062 RESID 628 (T): C 174.845 174.845 174.822 0.023 RESID 628 (T): CA 63.962 63.962 61.990 1.972 RESID 628 (T): CB 69.488 69.488 69.393 0.095 RESID 628 (T): H 8.697 8.697 8.494 0.203 RESID 629 (G): N 114.137 114.137 109.842 4.295 RESID 629 (G): C 171.903 171.903 173.145 -1.242 RESID 629 (G): CA 43.747 43.747 44.209 -0.462 RESID 629 (G): H 8.626 8.626 7.988 0.638 RESID 630 (A): N 120.627 120.627 124.605 -3.978 RESID 630 (A): HA 3.692 3.692 4.141 -0.449 RESID 630 (A): CA 49.428 49.428 50.951 -1.523 RESID 630 (A): CB 18.071 18.071 18.427 -0.356 RESID 630 (A): H 7.980 7.980 8.168 -0.188 RESID 631 (P): HA 4.125 4.125 4.508 -0.383 RESID 631 (P): C 175.721 175.721 175.870 -0.149 RESID 631 (P): CA 62.940 62.940 62.318 0.622 RESID 631 (P): CB 31.745 31.745 32.952 -1.207 RESID 632 (S): N 113.689 113.689 116.811 -3.122 RESID 632 (S): HA 4.295 4.295 4.364 -0.069 RESID 632 (S): C 173.816 173.816 174.378 -0.562 RESID 632 (S): CA 57.689 57.689 58.276 -0.587 RESID 632 (S): CB 64.133 64.133 63.118 1.015 RESID 632 (S): H 7.969 7.969 7.871 0.098 N HA C CA CB H RESID 532 (T): -3.078 0.632 0.027 -2.913 1.192 -0.231 RESID 533 (T): 0.722 0.436 0.352 -3.220 1.161 -0.283 RESID 534 (N): 1.285 0.006 -0.166 -0.884 -0.219 0.381 RESID 535 (K): 0.322 0.052 0.600 -0.795 -0.530 0.160 RESID 536 (V): 1.099 0.060 -0.850 0.468 1.637 -0.233 RESID 537 (T): 1.862 0.447 -0.654 -1.024 0.082 0.070 RESID 538 (V): 0.892 -0.239 1.282 -0.018 0.854 -0.528 RESID 539 (Y): -3.526 -0.050 -0.245 0.595 -0.902 0.040 RESID 540 (Y): -1.444 -0.740 -0.511 2.225 0.273 0.716 RESID 541 (K): 3.464 -0.683 -1.974 0.769 -0.340 -0.228 RESID 542 (K): -1.364 0.149 3.898 -3.925 -1.228 0.025 RESID 543 (G): -0.724 ----- 0.877 1.673 ----- -0.397 RESID 544 (F): 1.940 -0.205 0.317 -0.490 -1.839 -0.244 RESID 545 (N): 0.544 -0.340 1.864 2.706 -0.151 -0.063 RESID 546 (S): -0.893 0.025 ----- -2.626 0.728 ----- RESID 547 (P): ----- -0.167 0.378 0.552 0.251 ----- RESID 548 (Y): 4.540 0.400 -0.193 -0.650 -2.461 0.713 RESID 549 (I): 2.534 0.372 -2.018 -0.566 0.814 ----- RESID 550 (H): 6.802 0.377 0.894 -0.023 1.638 0.438 RESID 551 (Y): -3.806 0.439 -0.704 1.879 0.504 -0.063 RESID 552 (R): -4.147 -0.221 ----- -0.567 -1.425 -0.834 RESID 553 (P): ----- -0.053 -0.325 0.146 -1.158 ----- RESID 554 (A): 1.149 0.107 1.348 -0.454 -0.575 0.009 RESID 555 (G): 5.882 ----- 1.318 0.914 ----- 0.667 RESID 556 (G): -0.945 ----- 0.171 -1.309 ----- 0.485 RESID 557 (S): 3.479 0.092 1.691 -0.154 0.636 0.838 RESID 558 (W): 3.250 -0.578 2.162 1.971 0.038 -0.174 RESID 559 (T): -3.863 -0.029 0.332 -1.557 0.928 -0.224 RESID 560 (A): -4.314 0.317 1.592 -0.462 -0.548 0.193 RESID 561 (A): 2.411 -0.397 ----- 1.438 -2.815 0.610 RESID 562 (P): ----- -0.473 -3.550 1.460 0.574 ----- RESID 563 (G): 1.497 ----- -0.323 -1.794 ----- 0.741 RESID 564 (V): 5.705 0.070 0.309 0.795 -0.404 ----- RESID 565 (K): 3.309 -0.843 0.453 1.842 0.506 0.057 RESID 566 (M): 2.394 0.146 -0.187 -0.618 2.139 -0.125 RESID 567 (Q): 0.908 -0.050 1.065 0.545 -2.111 0.360 RESID 568 (D): -3.834 0.147 0.790 0.839 -0.062 0.122 RESID 569 (A): -4.176 0.282 -2.353 -2.012 1.946 0.293 RESID 570 (E): 2.366 -0.160 -2.723 0.665 -2.711 1.895 RESID 571 (I): -0.747 0.103 -1.582 -2.888 0.995 -1.489 RESID 572 (S): 6.175 -0.204 1.903 1.760 -0.649 0.326 RESID 573 (G): 0.759 ----- 1.694 -0.318 ----- 0.148 RESID 574 (Y): -3.821 1.164 0.862 -0.857 1.124 0.105 RESID 575 (A): 3.618 0.555 0.893 0.082 2.533 ----- RESID 576 (K): ----- 0.266 -0.887 0.086 0.489 ----- RESID 577 (I): -0.038 -0.218 -2.015 -0.338 0.021 -0.928 RESID 578 (T): 0.927 -0.268 -0.369 0.985 -0.305 -0.130 RESID 579 (V): 0.472 -0.217 -0.197 -0.794 -0.206 0.555 RESID 580 (D): -1.496 -0.336 0.530 -0.143 -0.167 -0.022 RESID 581 (I): -0.450 -0.112 0.767 -0.202 -0.883 -0.105 RESID 582 (G): 3.999 ----- -0.500 1.060 ----- 0.275 RESID 583 (S): 5.761 -0.060 2.530 0.404 1.268 0.934 RESID 584 (A): 3.151 -0.273 0.377 -0.047 -0.596 0.154 RESID 585 (S): -4.840 -0.036 0.045 -0.646 0.767 0.155 RESID 586 (Q): -2.213 0.440 -0.398 -1.157 2.023 -0.452 RESID 587 (L): -0.603 -0.382 -1.169 -1.056 1.191 0.086 RESID 588 (E): 4.093 0.116 0.582 0.152 0.291 -0.450 RESID 589 (A): 1.303 0.894 -0.625 0.309 3.224 0.906 RESID 590 (A): -3.302 -0.252 -0.708 0.626 0.514 0.007 RESID 591 (F): -1.837 1.278 0.845 -0.166 1.435 -0.286 RESID 592 (N): -4.829 -0.211 -3.174 2.518 0.386 0.674 RESID 593 (D): -2.893 0.176 0.414 -4.668 -0.230 -0.421 RESID 594 (G): 4.031 ----- 0.126 0.507 ----- 0.498 RESID 595 (N): 2.632 -0.207 0.910 -1.989 0.368 0.376 RESID 596 (N): -5.356 -0.506 -0.493 0.029 -0.960 -0.073 RESID 597 (N): -1.755 -0.028 -0.055 0.798 -0.492 -0.135 RESID 598 (W): -3.150 -0.587 -0.801 2.090 1.298 0.130 RESID 599 (D): -5.412 0.257 ----- -0.490 2.531 0.914 RESID 600 (S): 1.240 0.407 ----- -4.181 ----- 1.511 RESID 601 (N): 7.212 -0.396 1.889 -0.685 0.669 0.128 RESID 602 (N): -1.890 0.012 2.022 -1.067 -1.010 0.223 RESID 603 (T): -3.183 -0.542 0.250 2.031 -0.229 -0.037 RESID 604 (K): -2.555 -0.109 2.149 0.633 -0.212 -0.570 RESID 605 (N): -7.198 -0.580 -2.860 -0.860 1.334 0.085 RESID 606 (Y): 0.326 0.301 0.308 0.582 -0.288 0.426 RESID 607 (L): 1.488 1.096 0.661 -0.563 0.638 -0.069 RESID 608 (F): -1.473 -0.054 1.619 0.142 -0.578 0.601 RESID 609 (S): 2.354 0.185 -0.737 1.814 -0.239 0.418 RESID 610 (T): -2.074 -0.190 -0.749 0.750 0.164 ----- RESID 611 (G): 0.912 ----- 1.717 -0.886 ----- 0.433 RESID 612 (T): 1.543 0.404 1.244 1.120 -1.233 0.495 RESID 613 (S): 3.137 0.456 -0.957 1.916 1.694 -0.122 RESID 614 (T): 0.208 0.085 0.639 0.752 -0.380 0.974 RESID 615 (Y): 2.554 0.545 -1.869 0.119 1.337 0.685 RESID 616 (T): 0.814 -0.565 ----- -0.846 0.645 -0.917 RESID 617 (P): ----- -0.295 -0.003 0.706 0.243 ----- RESID 618 (G): -0.242 ----- -0.855 -0.628 ----- 0.377 RESID 619 (S): -0.886 0.001 2.260 -0.539 0.898 0.047 RESID 620 (N): 1.430 -0.364 0.130 0.159 -0.956 1.050 RESID 621 (G): -2.012 ----- 1.056 -1.076 ----- 0.016 RESID 622 (A): 1.629 -0.142 0.758 1.129 -0.545 -0.469 RESID 623 (A): -4.147 0.406 0.927 -0.276 1.000 -0.271 RESID 624 (G): -3.333 ----- -0.044 -0.124 ----- -0.366 RESID 625 (T): -1.475 0.187 0.076 -0.444 0.213 0.166 RESID 626 (I): 3.852 -0.145 0.245 1.340 1.931 0.494 RESID 627 (R): -0.618 0.217 -0.381 -0.611 1.162 -0.023 RESID 628 (T): -1.907 -0.062 0.023 1.972 0.095 0.203 RESID 629 (G): 4.295 ----- -1.242 -0.462 ----- 0.638 RESID 630 (A): -3.978 -0.449 ----- -1.523 -0.356 -0.188 RESID 631 (P): ----- -0.383 -0.149 0.622 -1.207 ----- RESID 632 (S): -3.122 -0.069 -0.562 -0.587 1.015 0.098 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 95 Average Difference: -0.098 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 113 Average Difference: -0.015 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 95 Average Difference: -0.115 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 102 Average Difference: 0.081 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 88 Average Difference: -0.207 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 90 Average Difference: -0.144 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 175.274 -0.965 RESID 531 (G): CA 45.176 45.176 45.799 -0.623 RESID 532 (T): N 113.802 113.802 112.932 0.870 RESID 532 (T): HA 4.429 4.429 4.392 0.037 RESID 532 (T): C 174.430 174.430 174.330 0.100 RESID 532 (T): CA 61.577 61.577 62.649 -1.072 RESID 532 (T): CB 69.849 69.849 70.712 -0.863 RESID 532 (T): H 8.140 8.140 8.226 -0.086 RESID 533 (T): N 115.407 115.407 114.958 0.449 RESID 533 (T): HA 4.350 4.350 4.368 -0.018 RESID 533 (T): C 173.831 173.831 172.868 0.963 RESID 533 (T): CA 60.266 60.266 62.760 -2.494 RESID 533 (T): CB 69.788 69.788 70.319 -0.531 RESID 533 (T): H 8.019 8.019 7.980 0.039 RESID 534 (N): N 121.822 121.822 121.698 0.124 RESID 534 (N): HA 4.836 4.836 4.767 0.069 RESID 534 (N): C 174.057 174.057 174.159 -0.102 RESID 534 (N): CA 52.686 52.686 53.541 -0.855 RESID 534 (N): CB 39.156 39.156 38.872 0.284 RESID 534 (N): H 8.863 8.863 8.402 0.461 RESID 535 (K): N 119.369 119.369 118.902 0.467 RESID 535 (K): HA 5.185 5.185 5.187 -0.002 RESID 535 (K): C 175.924 175.924 175.424 0.500 RESID 535 (K): CA 54.531 54.531 55.258 -0.727 RESID 535 (K): CB 36.016 36.016 36.731 -0.715 RESID 535 (K): H 8.347 8.347 8.233 0.114 RESID 536 (V): N 123.112 123.112 118.850 4.262 RESID 536 (V): HA 4.573 4.573 4.521 0.052 RESID 536 (V): C 174.602 174.602 174.716 -0.114 RESID 536 (V): CA 61.145 61.145 60.498 0.647 RESID 536 (V): CB 34.773 34.773 33.229 1.544 RESID 536 (V): H 8.828 8.828 8.960 -0.132 RESID 537 (T): N 125.255 125.255 123.935 1.320 RESID 537 (T): HA 5.396 5.396 5.185 0.211 RESID 537 (T): C 173.129 173.129 173.591 -0.462 RESID 537 (T): CA 61.611 61.611 61.981 -0.370 RESID 537 (T): CB 70.113 70.113 69.959 0.154 RESID 537 (T): H 8.914 8.914 8.482 0.432 RESID 538 (V): N 126.696 126.696 126.954 -0.258 RESID 538 (V): HA 4.534 4.534 4.725 -0.191 RESID 538 (V): C 175.565 175.565 174.390 1.175 RESID 538 (V): CA 60.879 60.879 60.264 0.615 RESID 538 (V): CB 35.179 35.179 34.414 0.765 RESID 538 (V): H 8.585 8.585 8.972 -0.387 RESID 539 (Y): N 124.488 124.488 126.987 -2.499 RESID 539 (Y): HA 5.258 5.258 5.310 -0.052 RESID 539 (Y): C 174.309 174.309 174.653 -0.344 RESID 539 (Y): CA 57.266 57.266 56.702 0.564 RESID 539 (Y): CB 40.410 40.410 41.604 -1.194 RESID 539 (Y): H 9.111 9.111 9.039 0.072 RESID 540 (Y): N 125.848 125.848 126.351 -0.503 RESID 540 (Y): HA 5.026 5.026 5.634 -0.608 RESID 540 (Y): C 173.346 173.346 173.686 -0.340 RESID 540 (Y): CA 56.602 56.602 54.431 2.171 RESID 540 (Y): CB 42.958 42.958 42.624 0.334 RESID 540 (Y): H 9.580 9.580 8.974 0.606 RESID 541 (K): N 131.489 131.489 127.573 3.916 RESID 541 (K): HA 3.452 3.452 3.796 -0.344 RESID 541 (K): C 172.904 172.904 174.660 -1.756 RESID 541 (K): CA 55.715 55.715 54.885 0.830 RESID 541 (K): CB 33.097 33.097 32.932 0.165 RESID 541 (K): H 8.406 8.406 8.525 -0.119 RESID 542 (K): N 125.132 125.132 126.744 -1.612 RESID 542 (K): HA 3.938 3.938 3.645 0.293 RESID 542 (K): C 180.078 180.078 175.886 4.192 RESID 542 (K): CA 52.436 52.436 56.223 -3.787 RESID 542 (K): CB 31.605 31.605 32.742 -1.137 RESID 542 (K): H 7.515 7.515 7.633 -0.118 RESID 543 (G): N 112.724 112.724 112.372 0.352 RESID 543 (G): C 174.151 174.151 172.829 1.322 RESID 543 (G): CA 46.290 46.290 44.400 1.890 RESID 543 (G): H 7.629 7.629 8.007 -0.378 RESID 544 (F): N 121.583 121.583 119.872 1.711 RESID 544 (F): HA 4.722 4.722 4.876 -0.154 RESID 544 (F): C 175.876 175.876 175.900 -0.024 RESID 544 (F): CA 57.110 57.110 57.474 -0.364 RESID 544 (F): CB 38.391 38.391 40.044 -1.653 RESID 544 (F): H 8.557 8.557 8.339 0.218 RESID 545 (N): N 117.559 117.559 117.010 0.549 RESID 545 (N): HA 4.464 4.464 4.846 -0.382 RESID 545 (N): C 176.289 176.289 175.219 1.070 RESID 545 (N): CA 56.420 56.420 53.902 2.518 RESID 545 (N): CB 39.263 39.263 39.706 -0.443 RESID 545 (N): H 8.561 8.561 8.484 0.077 RESID 546 (S): N 112.901 112.901 114.734 -1.833 RESID 546 (S): HA 4.862 4.862 4.804 0.058 RESID 546 (S): CA 53.586 53.586 55.838 -2.252 RESID 546 (S): CB 63.708 63.708 63.694 0.014 RESID 547 (P): HA 4.593 4.593 4.546 0.047 RESID 547 (P): C 175.806 175.806 175.332 0.474 RESID 547 (P): CA 62.521 62.521 62.148 0.373 RESID 547 (P): CB 32.663 32.663 32.377 0.286 RESID 548 (Y): N 122.230 122.230 120.210 2.020 RESID 548 (Y): HA 4.877 4.877 4.618 0.259 RESID 548 (Y): C 174.660 174.660 174.313 0.347 RESID 548 (Y): CA 56.660 56.660 57.418 -0.758 RESID 548 (Y): CB 40.462 40.462 43.103 -2.642 RESID 548 (Y): H 9.141 9.141 8.579 0.562 RESID 549 (I): N 118.425 118.425 120.848 -2.423 RESID 549 (I): HA 5.072 5.072 4.924 0.148 RESID 549 (I): C 171.422 171.422 173.355 -1.933 RESID 549 (I): CA 58.429 58.429 58.865 -0.436 RESID 549 (I): CB 41.756 41.756 41.795 -0.039 RESID 550 (H): N 133.248 133.248 126.897 6.351 RESID 550 (H): HA 5.363 5.363 4.746 0.617 RESID 550 (H): C 174.988 174.988 173.225 1.763 RESID 550 (H): CA 53.915 53.915 54.325 -0.410 RESID 550 (H): CB 34.774 34.774 32.788 1.986 RESID 550 (H): H 8.956 8.956 8.527 0.428 RESID 551 (Y): N 121.831 121.831 122.198 -0.367 RESID 551 (Y): HA 6.183 6.183 5.143 1.040 RESID 551 (Y): C 173.934 173.934 173.111 0.823 RESID 551 (Y): CA 56.668 56.668 55.100 1.568 RESID 551 (Y): CB 42.718 42.718 41.420 1.298 RESID 551 (Y): H 8.204 8.204 8.008 0.196 RESID 552 (R): N 115.619 115.619 118.511 -2.892 RESID 552 (R): HA 4.762 4.762 4.696 0.066 RESID 552 (R): CA 52.480 52.480 52.416 0.064 RESID 552 (R): CB 32.038 32.038 33.146 -1.108 RESID 552 (R): H 8.674 8.674 8.823 -0.149 RESID 553 (P): HA 4.556 4.556 4.503 0.053 RESID 553 (P): C 176.736 176.736 176.991 -0.255 RESID 553 (P): CA 62.352 62.352 62.334 0.018 RESID 553 (P): CB 31.880 31.880 32.715 -0.835 RESID 554 (A): N 125.908 125.908 125.995 -0.087 RESID 554 (A): HA 4.022 4.022 3.855 0.167 RESID 554 (A): C 179.217 179.217 177.504 1.713 RESID 554 (A): CA 54.085 54.085 54.882 -0.797 RESID 554 (A): CB 18.232 18.232 18.898 -0.666 RESID 554 (A): H 8.293 8.293 8.277 0.016 RESID 555 (G): N 111.766 111.766 104.621 7.145 RESID 555 (G): C 174.796 174.796 173.541 1.255 RESID 555 (G): CA 45.641 45.641 44.640 1.001 RESID 555 (G): H 8.602 8.602 8.028 0.574 RESID 556 (G): N 109.512 109.512 111.161 -1.649 RESID 556 (G): C 173.368 173.368 173.191 0.177 RESID 556 (G): CA 44.206 44.206 45.371 -1.165 RESID 556 (G): H 8.494 8.494 7.805 0.689 RESID 557 (S): N 117.962 117.962 114.769 3.193 RESID 557 (S): HA 4.690 4.690 4.589 0.101 RESID 557 (S): C 173.656 173.656 172.465 1.191 RESID 557 (S): CA 57.492 57.492 57.119 0.373 RESID 557 (S): CB 64.803 64.803 64.355 0.449 RESID 557 (S): H 8.681 8.681 7.695 0.986 RESID 558 (W): N 123.928 123.928 121.518 2.410 RESID 558 (W): HA 4.452 4.452 4.745 -0.293 RESID 558 (W): C 178.891 178.891 176.813 2.078 RESID 558 (W): CA 58.074 58.074 56.626 1.448 RESID 558 (W): CB 30.706 30.706 30.557 0.149 RESID 558 (W): H 8.392 8.392 8.651 -0.259 RESID 559 (T): N 111.067 111.067 119.963 -8.896 RESID 559 (T): HA 4.037 4.037 4.264 -0.227 RESID 559 (T): C 174.782 174.782 174.623 0.159 RESID 559 (T): CA 61.321 61.321 63.746 -2.425 RESID 559 (T): CB 70.561 70.561 69.688 0.873 RESID 559 (T): H 7.953 7.953 8.502 -0.549 RESID 560 (A): N 123.046 123.046 124.600 -1.554 RESID 560 (A): HA 4.451 4.451 4.201 0.250 RESID 560 (A): C 178.493 178.493 176.683 1.810 RESID 560 (A): CA 51.914 51.914 52.082 -0.168 RESID 560 (A): CB 17.999 17.999 18.705 -0.706 RESID 560 (A): H 8.437 8.437 8.401 0.036 RESID 561 (A): N 129.644 129.644 128.154 1.490 RESID 561 (A): HA 3.941 3.941 3.976 -0.035 RESID 561 (A): CA 51.756 51.756 50.094 1.662 RESID 561 (A): CB 16.150 16.150 18.316 -2.166 RESID 561 (A): H 8.828 8.828 8.136 0.692 RESID 562 (P): HA 3.898 3.898 4.284 -0.386 RESID 562 (P): C 173.280 173.280 176.692 -3.412 RESID 562 (P): CA 63.439 63.439 62.048 1.391 RESID 562 (P): CB 33.511 33.511 33.416 0.096 RESID 563 (G): N 112.224 112.224 109.974 2.250 RESID 563 (G): C 173.977 173.977 174.446 -0.469 RESID 563 (G): CA 43.949 43.949 46.332 -2.383 RESID 563 (G): H 8.763 8.763 8.022 0.741 RESID 564 (V): N 123.427 123.427 118.460 4.967 RESID 564 (V): HA 4.401 4.401 4.506 -0.105 RESID 564 (V): C 174.734 174.734 174.678 0.056 RESID 564 (V): CA 60.888 60.888 59.610 1.278 RESID 564 (V): CB 34.901 34.901 35.537 -0.636 RESID 565 (K): N 128.212 128.212 124.052 4.160 RESID 565 (K): HA 3.109 3.109 3.806 -0.697 RESID 565 (K): C 176.437 176.437 176.245 0.192 RESID 565 (K): CA 57.187 57.187 55.257 1.931 RESID 565 (K): CB 32.414 32.414 32.080 0.334 RESID 565 (K): H 8.486 8.486 8.341 0.145 RESID 566 (M): N 124.964 124.964 122.442 2.522 RESID 566 (M): HA 4.228 4.228 4.231 -0.003 RESID 566 (M): C 175.652 175.652 175.873 -0.221 RESID 566 (M): CA 56.485 56.485 57.309 -0.824 RESID 566 (M): CB 35.011 35.011 32.805 2.206 RESID 566 (M): H 8.202 8.202 8.541 -0.339 RESID 567 (Q): N 121.561 121.561 121.581 -0.020 RESID 567 (Q): HA 4.437 4.437 4.533 -0.096 RESID 567 (Q): C 175.809 175.809 175.224 0.585 RESID 567 (Q): CA 54.822 54.822 54.217 0.605 RESID 567 (Q): CB 30.182 30.182 30.656 -0.474 RESID 567 (Q): H 8.489 8.489 8.143 0.346 RESID 568 (D): N 121.881 121.881 124.692 -2.811 RESID 568 (D): HA 4.783 4.783 4.391 0.392 RESID 568 (D): C 176.715 176.715 175.206 1.509 RESID 568 (D): CA 56.167 56.167 55.392 0.775 RESID 568 (D): CB 40.239 40.239 40.855 -0.617 RESID 568 (D): H 8.780 8.780 8.727 0.053 RESID 569 (A): N 122.696 122.696 126.290 -3.594 RESID 569 (A): HA 4.352 4.352 4.200 0.152 RESID 569 (A): C 175.165 175.165 177.427 -2.262 RESID 569 (A): CA 50.493 50.493 51.519 -1.026 RESID 569 (A): CB 21.735 21.735 20.874 0.861 RESID 569 (A): H 8.463 8.463 8.315 0.148 RESID 570 (E): N 120.083 120.083 117.842 2.241 RESID 570 (E): HA 4.351 4.351 4.504 -0.153 RESID 570 (E): C 174.683 174.683 177.043 -2.360 RESID 570 (E): CA 57.525 57.525 56.279 1.246 RESID 570 (E): CB 27.231 27.231 30.530 -3.299 RESID 570 (E): H 10.398 10.398 8.609 1.789 RESID 571 (I): N 119.363 119.363 120.731 -1.368 RESID 571 (I): HA 4.379 4.379 4.029 0.350 RESID 571 (I): C 174.913 174.913 176.353 -1.440 RESID 571 (I): CA 58.820 58.820 62.166 -3.346 RESID 571 (I): CB 39.586 39.586 37.752 1.834 RESID 571 (I): H 6.526 6.526 7.807 -1.281 RESID 572 (S): N 121.258 121.258 114.893 6.365 RESID 572 (S): HA 4.352 4.352 4.444 -0.092 RESID 572 (S): C 175.617 175.617 174.274 1.343 RESID 572 (S): CA 60.125 60.125 58.552 1.573 RESID 572 (S): CB 63.063 63.063 62.465 0.598 RESID 572 (S): H 8.618 8.618 7.943 0.675 RESID 573 (G): N 111.836 111.836 111.432 0.404 RESID 573 (G): C 173.828 173.828 173.361 0.467 RESID 573 (G): CA 44.855 44.855 45.228 -0.373 RESID 573 (G): H 8.691 8.691 8.820 -0.129 RESID 574 (Y): N 116.297 116.297 120.000 -3.703 RESID 574 (Y): HA 5.761 5.761 4.675 1.086 RESID 574 (Y): C 175.520 175.520 174.396 1.124 RESID 574 (Y): CA 56.519 56.519 56.448 0.071 RESID 574 (Y): CB 41.917 41.917 40.287 1.630 RESID 574 (Y): H 7.854 7.854 7.602 0.252 RESID 575 (A): N 126.117 126.117 123.401 2.716 RESID 575 (A): HA 5.407 5.407 5.130 0.277 RESID 575 (A): C 176.096 176.096 175.022 1.074 RESID 575 (A): CA 50.372 50.372 50.198 0.174 RESID 575 (A): CB 24.366 24.366 21.529 2.837 RESID 576 (K): HA 5.710 5.710 5.336 0.374 RESID 576 (K): C 173.794 173.794 174.834 -1.040 RESID 576 (K): CA 55.390 55.390 55.213 0.177 RESID 576 (K): CB 36.941 36.941 35.887 1.054 RESID 577 (I): N 120.000 120.000 121.232 -1.232 RESID 577 (I): HA 4.445 4.445 4.630 -0.185 RESID 577 (I): C 171.242 171.242 173.391 -2.149 RESID 577 (I): CA 60.380 60.380 59.899 0.481 RESID 577 (I): CB 42.316 42.316 42.295 0.021 RESID 577 (I): H 8.041 8.041 8.975 -0.934 RESID 578 (T): N 122.357 122.357 121.152 1.205 RESID 578 (T): HA 5.344 5.344 5.502 -0.158 RESID 578 (T): C 173.601 173.601 173.976 -0.375 RESID 578 (T): CA 61.849 61.849 60.687 1.162 RESID 578 (T): CB 70.593 70.593 71.079 -0.486 RESID 578 (T): H 8.043 8.043 8.286 -0.243 RESID 579 (V): N 126.489 126.489 124.422 2.067 RESID 579 (V): HA 4.140 4.140 4.138 0.002 RESID 579 (V): C 174.015 174.015 174.337 -0.322 RESID 579 (V): CA 60.252 60.252 60.470 -0.218 RESID 579 (V): CB 35.153 35.153 35.439 -0.286 RESID 579 (V): H 9.349 9.349 8.512 0.837 RESID 580 (D): N 126.891 126.891 128.243 -1.352 RESID 580 (D): HA 4.867 4.867 5.175 -0.308 RESID 580 (D): C 176.752 176.752 175.957 0.795 RESID 580 (D): CA 53.526 53.526 54.654 -1.128 RESID 580 (D): CB 41.816 41.816 42.036 -0.220 RESID 580 (D): H 8.616 8.616 8.548 0.068 RESID 581 (I): N 118.893 118.893 116.897 1.996 RESID 581 (I): HA 4.588 4.588 4.560 0.028 RESID 581 (I): C 176.717 176.717 175.788 0.929 RESID 581 (I): CA 60.101 60.101 60.074 0.027 RESID 581 (I): CB 38.055 38.055 38.791 -0.736 RESID 581 (I): H 8.627 8.627 8.954 -0.327 RESID 582 (G): N 114.728 114.728 112.650 2.078 RESID 582 (G): C 174.442 174.442 174.604 -0.162 RESID 582 (G): CA 47.605 47.605 45.796 1.809 RESID 582 (G): H 9.075 9.075 8.256 0.819 RESID 583 (S): N 120.404 120.404 115.951 4.453 RESID 583 (S): HA 4.549 4.549 4.365 0.184 RESID 583 (S): C 175.149 175.149 172.665 2.484 RESID 583 (S): CA 58.133 58.133 58.854 -0.721 RESID 583 (S): CB 63.647 63.647 63.378 0.269 RESID 583 (S): H 8.812 8.812 8.496 0.316 RESID 584 (A): N 125.527 125.527 122.184 3.343 RESID 584 (A): HA 4.417 4.417 4.812 -0.395 RESID 584 (A): C 175.867 175.867 175.090 0.777 RESID 584 (A): CA 52.367 52.367 52.119 0.248 RESID 584 (A): CB 20.064 20.064 21.257 -1.193 RESID 584 (A): H 7.820 7.820 7.409 0.411 RESID 585 (S): N 109.786 109.786 113.675 -3.889 RESID 585 (S): HA 4.564 4.564 4.536 0.028 RESID 585 (S): C 173.978 173.978 174.135 -0.157 RESID 585 (S): CA 58.220 58.220 58.211 0.010 RESID 585 (S): CB 64.962 64.962 64.038 0.924 RESID 585 (S): H 8.785 8.785 8.496 0.289 RESID 586 (Q): N 116.690 116.690 119.452 -2.762 RESID 586 (Q): HA 5.148 5.148 4.617 0.531 RESID 586 (Q): C 172.923 172.923 172.921 0.002 RESID 586 (Q): CA 53.996 53.996 55.376 -1.380 RESID 586 (Q): CB 34.540 34.540 32.614 1.926 RESID 586 (Q): H 7.144 7.144 7.623 -0.479 RESID 587 (L): N 123.011 123.011 122.955 0.056 RESID 587 (L): HA 4.668 4.668 4.967 -0.299 RESID 587 (L): C 173.426 173.426 174.364 -0.938 RESID 587 (L): CA 53.378 53.378 53.711 -0.333 RESID 587 (L): CB 47.658 47.658 46.286 1.372 RESID 587 (L): H 9.226 9.226 8.762 0.464 RESID 588 (E): N 129.185 129.185 126.090 3.095 RESID 588 (E): HA 5.309 5.309 5.390 -0.081 RESID 588 (E): C 175.409 175.409 174.866 0.543 RESID 588 (E): CA 54.650 54.650 53.929 0.721 RESID 588 (E): CB 32.048 32.048 33.370 -1.322 RESID 588 (E): H 8.830 8.830 8.970 -0.140 RESID 589 (A): N 126.011 126.011 127.102 -1.091 RESID 589 (A): HA 5.903 5.903 5.383 0.520 RESID 589 (A): C 174.861 174.861 175.198 -0.337 RESID 589 (A): CA 51.147 51.147 51.386 -0.239 RESID 589 (A): CB 24.857 24.857 23.385 1.472 RESID 589 (A): H 9.748 9.748 8.329 1.419 RESID 590 (A): N 120.783 120.783 123.011 -2.228 RESID 590 (A): HA 4.817 4.817 5.007 -0.190 RESID 590 (A): C 174.731 174.731 175.063 -0.332 RESID 590 (A): CA 51.128 51.128 50.680 0.448 RESID 590 (A): CB 23.100 23.100 22.554 0.546 RESID 590 (A): H 9.392 9.392 8.812 0.580 RESID 591 (F): N 116.572 116.572 118.585 -2.013 RESID 591 (F): HA 6.007 6.007 4.816 1.191 RESID 591 (F): C 175.059 175.059 174.411 0.648 RESID 591 (F): CA 56.456 56.456 55.636 0.820 RESID 591 (F): CB 43.323 43.323 41.991 1.332 RESID 591 (F): H 8.394 8.394 8.612 -0.218 RESID 592 (N): N 116.166 116.166 120.723 -4.557 RESID 592 (N): HA 5.164 5.164 5.266 -0.102 RESID 592 (N): C 172.073 172.073 175.293 -3.220 RESID 592 (N): CA 53.727 53.727 51.609 2.118 RESID 592 (N): CB 41.232 41.232 40.794 0.438 RESID 592 (N): H 9.117 9.117 8.749 0.368 RESID 593 (D): N 118.039 118.039 122.493 -4.454 RESID 593 (D): HA 4.219 4.219 4.005 0.214 RESID 593 (D): C 177.248 177.248 177.204 0.044 RESID 593 (D): CA 52.251 52.251 56.694 -4.443 RESID 593 (D): CB 40.722 40.722 40.797 -0.075 RESID 593 (D): H 7.558 7.558 8.673 -1.115 RESID 594 (G): N 110.622 110.622 105.923 4.699 RESID 594 (G): C 173.126 173.126 173.502 -0.376 RESID 594 (G): CA 45.529 45.529 44.866 0.663 RESID 594 (G): H 8.742 8.742 7.733 1.009 RESID 595 (N): N 120.863 120.863 117.399 3.464 RESID 595 (N): HA 4.757 4.757 4.652 0.105 RESID 595 (N): C 174.434 174.434 173.937 0.497 RESID 595 (N): CA 52.167 52.167 53.971 -1.804 RESID 595 (N): CB 39.388 39.388 38.371 1.017 RESID 595 (N): H 8.424 8.424 7.853 0.571 RESID 596 (N): N 113.308 113.308 118.293 -4.985 RESID 596 (N): HA 4.230 4.230 4.695 -0.465 RESID 596 (N): C 173.796 173.796 173.557 0.239 RESID 596 (N): CA 54.425 54.425 54.184 0.241 RESID 596 (N): CB 38.153 38.153 39.522 -1.369 RESID 596 (N): H 8.744 8.744 9.005 -0.261 RESID 597 (N): N 118.418 118.418 119.042 -0.624 RESID 597 (N): HA 5.118 5.118 5.118 0.000 RESID 597 (N): C 173.474 173.474 172.995 0.479 RESID 597 (N): CA 53.138 53.138 53.019 0.119 RESID 597 (N): CB 38.622 38.622 40.158 -1.536 RESID 597 (N): H 8.032 8.032 8.802 -0.770 RESID 598 (W): N 120.990 120.990 123.782 -2.792 RESID 598 (W): HA 4.856 4.856 5.299 -0.443 RESID 598 (W): C 176.220 176.220 176.118 0.102 RESID 598 (W): CA 57.233 57.233 55.900 1.333 RESID 598 (W): CB 32.219 32.219 31.655 0.564 RESID 598 (W): H 8.842 8.842 8.787 0.055 RESID 599 (D): N 122.210 122.210 122.179 0.031 RESID 599 (D): HA 5.247 5.247 4.946 0.301 RESID 599 (D): CA 53.246 53.246 53.938 -0.692 RESID 599 (D): CB 41.898 41.898 42.266 -0.367 RESID 599 (D): H 9.831 9.831 9.013 0.818 RESID 600 (S): N 117.252 117.252 117.624 -0.372 RESID 600 (S): HA 5.141 5.141 4.500 0.641 RESID 600 (S): CA 55.907 55.907 59.047 -3.140 RESID 600 (S): H 9.328 9.328 8.598 0.730 RESID 601 (N): N 123.197 123.197 122.116 1.081 RESID 601 (N): HA 4.429 4.429 4.435 -0.006 RESID 601 (N): C 176.895 176.895 175.315 1.580 RESID 601 (N): CA 53.093 53.093 54.674 -1.581 RESID 601 (N): CB 39.150 39.150 37.814 1.336 RESID 601 (N): H 8.715 8.715 9.116 -0.401 RESID 602 (N): N 116.099 116.099 113.875 2.224 RESID 602 (N): HA 4.444 4.444 4.399 0.045 RESID 602 (N): C 176.304 176.304 174.255 2.049 RESID 602 (N): CA 54.465 54.465 56.009 -1.544 RESID 602 (N): CB 37.277 37.277 37.926 -0.649 RESID 602 (N): H 9.184 9.184 8.881 0.303 RESID 603 (T): N 110.445 110.445 114.400 -3.955 RESID 603 (T): HA 3.835 3.835 4.318 -0.483 RESID 603 (T): C 173.186 173.186 172.857 0.329 RESID 603 (T): CA 65.006 65.006 63.197 1.809 RESID 603 (T): CB 69.653 69.653 68.623 1.030 RESID 603 (T): H 7.829 7.829 8.207 -0.378 RESID 604 (K): N 121.909 121.909 122.360 -0.451 RESID 604 (K): HA 4.137 4.137 4.492 -0.355 RESID 604 (K): C 177.262 177.262 174.688 2.574 RESID 604 (K): CA 57.767 57.767 55.886 1.881 RESID 604 (K): CB 32.376 32.376 33.829 -1.453 RESID 604 (K): H 7.714 7.714 8.030 -0.316 RESID 605 (N): N 108.823 108.823 117.660 -8.837 RESID 605 (N): HA 3.940 3.940 4.605 -0.665 RESID 605 (N): C 171.742 171.742 174.714 -2.972 RESID 605 (N): CA 54.159 54.159 54.312 -0.153 RESID 605 (N): CB 39.027 39.027 38.796 0.231 RESID 605 (N): H 8.274 8.274 8.137 0.137 RESID 606 (Y): N 117.628 117.628 116.579 1.049 RESID 606 (Y): HA 4.827 4.827 4.535 0.292 RESID 606 (Y): C 174.468 174.468 174.271 0.197 RESID 606 (Y): CA 57.569 57.569 57.345 0.224 RESID 606 (Y): CB 41.555 41.555 42.129 -0.574 RESID 606 (Y): H 9.055 9.055 8.323 0.732 RESID 607 (L): N 121.811 121.811 121.360 0.451 RESID 607 (L): HA 5.303 5.303 4.225 1.078 RESID 607 (L): C 175.673 175.673 175.504 0.169 RESID 607 (L): CA 53.244 53.244 54.244 -1.000 RESID 607 (L): CB 43.971 43.971 42.954 1.017 RESID 607 (L): H 7.983 7.983 8.279 -0.296 RESID 608 (F): N 121.390 121.390 120.958 0.432 RESID 608 (F): HA 4.827 4.827 4.887 -0.060 RESID 608 (F): C 175.786 175.786 175.569 0.217 RESID 608 (F): CA 56.851 56.851 56.113 0.738 RESID 608 (F): CB 42.563 42.563 41.052 1.511 RESID 608 (F): H 9.240 9.240 8.841 0.399 RESID 609 (S): N 117.589 117.589 118.276 -0.687 RESID 609 (S): HA 4.979 4.979 4.713 0.266 RESID 609 (S): C 173.269 173.269 174.949 -1.680 RESID 609 (S): CA 57.811 57.811 57.646 0.165 RESID 609 (S): CB 64.856 64.856 64.260 0.597 RESID 609 (S): H 8.948 8.948 8.617 0.331 RESID 610 (T): N 112.845 112.845 112.103 0.742 RESID 610 (T): HA 3.871 3.871 3.987 -0.116 RESID 610 (T): C 174.439 174.439 175.367 -0.928 RESID 610 (T): CA 64.353 64.353 63.315 1.038 RESID 610 (T): CB 69.421 69.421 69.236 0.185 RESID 611 (G): N 112.157 112.157 111.267 0.890 RESID 611 (G): C 174.430 174.430 172.632 1.798 RESID 611 (G): CA 43.866 43.866 44.699 -0.833 RESID 611 (G): H 8.468 8.468 8.068 0.400 RESID 612 (T): N 120.992 120.992 120.692 0.300 RESID 612 (T): HA 5.483 5.483 5.060 0.423 RESID 612 (T): C 174.819 174.819 174.037 0.782 RESID 612 (T): CA 62.563 62.563 61.914 0.649 RESID 612 (T): CB 70.093 70.093 70.584 -0.491 RESID 612 (T): H 8.736 8.736 8.283 0.453 RESID 613 (S): N 122.602 122.602 121.857 0.745 RESID 613 (S): HA 5.489 5.489 4.795 0.694 RESID 613 (S): C 172.064 172.064 172.921 -0.857 RESID 613 (S): CA 58.813 58.813 57.813 1.000 RESID 613 (S): CB 67.694 67.694 67.177 0.517 RESID 613 (S): H 9.051 9.051 9.161 -0.110 RESID 614 (T): N 117.759 117.759 117.785 -0.026 RESID 614 (T): HA 5.256 5.256 5.181 0.075 RESID 614 (T): C 173.632 173.632 172.979 0.653 RESID 614 (T): CA 62.724 62.724 61.782 0.942 RESID 614 (T): CB 70.908 70.908 71.723 -0.815 RESID 614 (T): H 9.523 9.523 8.621 0.902 RESID 615 (Y): N 131.519 131.519 128.106 3.413 RESID 615 (Y): HA 5.213 5.213 5.111 0.102 RESID 615 (Y): C 172.999 172.999 174.191 -1.192 RESID 615 (Y): CA 57.163 57.163 55.589 1.574 RESID 615 (Y): CB 41.569 41.569 41.254 0.315 RESID 615 (Y): H 10.029 10.029 9.621 0.408 RESID 616 (T): N 124.674 124.674 124.365 0.309 RESID 616 (T): HA 4.370 4.370 5.005 -0.635 RESID 616 (T): CA 58.725 58.725 59.461 -0.736 RESID 616 (T): CB 70.070 70.070 70.292 -0.222 RESID 616 (T): H 8.027 8.027 9.420 -1.393 RESID 617 (P): HA 4.092 4.092 4.566 -0.474 RESID 617 (P): C 177.011 177.011 176.486 0.525 RESID 617 (P): CA 62.887 62.887 62.319 0.569 RESID 617 (P): CB 32.324 32.324 32.527 -0.203 RESID 618 (G): N 108.881 108.881 108.454 0.427 RESID 618 (G): C 173.673 173.673 174.936 -1.263 RESID 618 (G): CA 43.996 43.996 43.879 0.117 RESID 618 (G): H 8.261 8.261 7.990 0.271 RESID 619 (S): N 114.743 114.743 115.372 -0.629 RESID 619 (S): HA 4.537 4.537 4.311 0.226 RESID 619 (S): C 175.706 175.706 174.429 1.277 RESID 619 (S): CA 57.617 57.617 60.020 -2.403 RESID 619 (S): CB 64.294 64.294 63.405 0.889 RESID 619 (S): H 8.380 8.380 8.405 -0.025 RESID 620 (N): N 121.360 121.360 118.820 2.540 RESID 620 (N): HA 4.412 4.412 4.775 -0.363 RESID 620 (N): C 175.289 175.289 174.984 0.305 RESID 620 (N): CA 54.353 54.353 53.712 0.641 RESID 620 (N): CB 37.733 37.733 39.915 -2.182 RESID 620 (N): H 9.296 9.296 7.709 1.587 RESID 621 (G): N 105.883 105.883 110.351 -4.468 RESID 621 (G): C 174.510 174.510 173.375 1.135 RESID 621 (G): CA 45.229 45.229 46.300 -1.071 RESID 621 (G): H 8.528 8.528 8.977 -0.449 RESID 622 (A): N 123.803 123.803 122.060 1.743 RESID 622 (A): HA 4.416 4.416 4.622 -0.206 RESID 622 (A): C 176.820 176.820 176.164 0.656 RESID 622 (A): CA 51.851 51.851 50.422 1.429 RESID 622 (A): CB 19.804 19.804 20.232 -0.428 RESID 622 (A): H 7.486 7.486 7.818 -0.332 RESID 623 (A): N 123.284 123.284 127.628 -4.344 RESID 623 (A): HA 4.590 4.590 4.318 0.272 RESID 623 (A): C 178.770 178.770 177.893 0.877 RESID 623 (A): CA 52.627 52.627 52.861 -0.234 RESID 623 (A): CB 20.087 20.087 19.697 0.390 RESID 623 (A): H 8.397 8.397 8.651 -0.254 RESID 624 (G): N 108.970 108.970 109.440 -0.470 RESID 624 (G): C 173.156 173.156 173.469 -0.313 RESID 624 (G): CA 44.857 44.857 44.758 0.099 RESID 624 (G): H 8.438 8.438 8.791 -0.353 RESID 625 (T): N 108.929 108.929 110.831 -1.902 RESID 625 (T): HA 4.603 4.603 4.695 -0.092 RESID 625 (T): C 172.765 172.765 173.032 -0.267 RESID 625 (T): CA 60.350 60.350 60.655 -0.305 RESID 625 (T): CB 72.295 72.295 72.287 0.008 RESID 625 (T): H 7.833 7.833 8.617 -0.784 RESID 626 (I): N 123.623 123.623 118.770 4.853 RESID 626 (I): HA 4.817 4.817 5.125 -0.308 RESID 626 (I): C 175.596 175.596 175.164 0.432 RESID 626 (I): CA 61.049 61.049 59.521 1.528 RESID 626 (I): CB 41.178 41.178 40.273 0.905 RESID 626 (I): H 8.594 8.594 8.106 0.488 RESID 627 (R): N 127.431 127.431 126.972 0.459 RESID 627 (R): HA 4.935 4.935 4.736 0.199 RESID 627 (R): C 175.183 175.183 175.169 0.014 RESID 627 (R): CA 53.768 53.768 54.586 -0.818 RESID 627 (R): CB 33.776 33.776 33.058 0.718 RESID 627 (R): H 8.979 8.979 8.951 0.028 RESID 628 (T): N 118.452 118.452 120.026 -1.574 RESID 628 (T): HA 4.410 4.410 4.406 0.004 RESID 628 (T): C 174.845 174.845 174.932 -0.087 RESID 628 (T): CA 63.962 63.962 62.474 1.488 RESID 628 (T): CB 69.488 69.488 69.368 0.120 RESID 628 (T): H 8.697 8.697 8.475 0.222 RESID 629 (G): N 114.137 114.137 109.042 5.095 RESID 629 (G): C 171.903 171.903 172.895 -0.992 RESID 629 (G): CA 43.747 43.747 44.372 -0.625 RESID 629 (G): H 8.626 8.626 8.121 0.505 RESID 630 (A): N 120.627 120.627 124.607 -3.980 RESID 630 (A): HA 3.692 3.692 4.158 -0.466 RESID 630 (A): CA 49.428 49.428 50.906 -1.478 RESID 630 (A): CB 18.071 18.071 18.734 -0.663 RESID 630 (A): H 7.980 7.980 8.278 -0.298 RESID 631 (P): HA 4.125 4.125 4.427 -0.302 RESID 631 (P): C 175.721 175.721 177.275 -1.554 RESID 631 (P): CA 62.940 62.940 62.349 0.591 RESID 631 (P): CB 31.745 31.745 32.693 -0.948 RESID 632 (S): N 113.689 113.689 111.819 1.870 RESID 632 (S): HA 4.295 4.295 4.044 0.251 RESID 632 (S): C 173.816 173.816 173.663 0.153 RESID 632 (S): CA 57.689 57.689 59.450 -1.761 RESID 632 (S): CB 64.133 64.133 62.116 2.017 RESID 632 (S): H 7.969 7.969 8.679 -0.710 N HA C CA CB H RESID 532 (T): 0.870 0.037 0.100 -1.072 -0.863 -0.086 RESID 533 (T): 0.449 -0.018 0.963 -2.494 -0.531 0.039 RESID 534 (N): 0.124 0.069 -0.102 -0.855 0.284 0.461 RESID 535 (K): 0.467 -0.002 0.500 -0.727 -0.715 0.114 RESID 536 (V): 4.262 0.052 -0.114 0.647 1.544 -0.132 RESID 537 (T): 1.320 0.211 -0.462 -0.370 0.154 0.432 RESID 538 (V): -0.258 -0.191 1.175 0.615 0.765 -0.387 RESID 539 (Y): -2.499 -0.052 -0.344 0.564 -1.194 0.072 RESID 540 (Y): -0.503 -0.608 -0.340 2.171 0.334 0.606 RESID 541 (K): 3.916 -0.344 -1.756 0.830 0.165 -0.119 RESID 542 (K): -1.612 0.293 4.192 -3.787 -1.137 -0.118 RESID 543 (G): 0.352 ----- 1.322 1.890 ----- -0.378 RESID 544 (F): 1.711 -0.154 -0.024 -0.364 -1.653 0.218 RESID 545 (N): 0.549 -0.382 1.070 2.518 -0.443 0.077 RESID 546 (S): -1.833 0.058 ----- -2.252 0.014 ----- RESID 547 (P): ----- 0.047 0.474 0.373 0.286 ----- RESID 548 (Y): 2.020 0.259 0.347 -0.758 -2.642 0.562 RESID 549 (I): -2.423 0.148 -1.933 -0.436 -0.039 ----- RESID 550 (H): 6.351 0.617 1.763 -0.410 1.986 0.428 RESID 551 (Y): -0.367 1.040 0.823 1.568 1.298 0.196 RESID 552 (R): -2.892 0.066 ----- 0.064 -1.108 -0.149 RESID 553 (P): ----- 0.053 -0.255 0.018 -0.835 ----- RESID 554 (A): -0.087 0.167 1.713 -0.797 -0.666 0.016 RESID 555 (G): 7.145 ----- 1.255 1.001 ----- 0.574 RESID 556 (G): -1.649 ----- 0.177 -1.165 ----- 0.689 RESID 557 (S): 3.193 0.101 1.191 0.373 0.449 0.986 RESID 558 (W): 2.410 -0.293 2.078 1.448 0.149 -0.259 RESID 559 (T): -8.896 -0.227 0.159 -2.425 0.873 -0.549 RESID 560 (A): -1.554 0.250 1.810 -0.168 -0.706 0.036 RESID 561 (A): 1.490 -0.035 ----- 1.662 -2.166 0.692 RESID 562 (P): ----- -0.386 -3.412 1.391 0.096 ----- RESID 563 (G): 2.250 ----- -0.469 -2.383 ----- 0.741 RESID 564 (V): 4.967 -0.105 0.056 1.278 -0.636 ----- RESID 565 (K): 4.160 -0.697 0.192 1.931 0.334 0.145 RESID 566 (M): 2.522 -0.003 -0.221 -0.824 2.206 -0.339 RESID 567 (Q): -0.020 -0.096 0.585 0.605 -0.474 0.346 RESID 568 (D): -2.811 0.392 1.509 0.775 -0.617 0.053 RESID 569 (A): -3.594 0.152 -2.262 -1.026 0.861 0.148 RESID 570 (E): 2.241 -0.153 -2.360 1.246 -3.299 1.789 RESID 571 (I): -1.368 0.350 -1.440 -3.346 1.834 -1.281 RESID 572 (S): 6.365 -0.092 1.343 1.573 0.598 0.675 RESID 573 (G): 0.404 ----- 0.467 -0.373 ----- -0.129 RESID 574 (Y): -3.703 1.086 1.124 0.071 1.630 0.252 RESID 575 (A): 2.716 0.277 1.074 0.174 2.837 ----- RESID 576 (K): ----- 0.374 -1.040 0.177 1.054 ----- RESID 577 (I): -1.232 -0.185 -2.149 0.481 0.021 -0.934 RESID 578 (T): 1.205 -0.158 -0.375 1.162 -0.486 -0.243 RESID 579 (V): 2.067 0.002 -0.322 -0.218 -0.286 0.837 RESID 580 (D): -1.352 -0.308 0.795 -1.128 -0.220 0.068 RESID 581 (I): 1.996 0.028 0.929 0.027 -0.736 -0.327 RESID 582 (G): 2.078 ----- -0.162 1.809 ----- 0.819 RESID 583 (S): 4.453 0.184 2.484 -0.721 0.269 0.316 RESID 584 (A): 3.343 -0.395 0.777 0.248 -1.193 0.411 RESID 585 (S): -3.889 0.028 -0.157 0.010 0.924 0.289 RESID 586 (Q): -2.762 0.531 0.002 -1.380 1.926 -0.479 RESID 587 (L): 0.056 -0.299 -0.938 -0.333 1.372 0.464 RESID 588 (E): 3.095 -0.081 0.543 0.721 -1.322 -0.140 RESID 589 (A): -1.091 0.520 -0.337 -0.239 1.472 1.419 RESID 590 (A): -2.228 -0.190 -0.332 0.448 0.546 0.580 RESID 591 (F): -2.013 1.191 0.648 0.820 1.332 -0.218 RESID 592 (N): -4.557 -0.102 -3.220 2.118 0.438 0.368 RESID 593 (D): -4.454 0.214 0.044 -4.443 -0.075 -1.115 RESID 594 (G): 4.699 ----- -0.376 0.663 ----- 1.009 RESID 595 (N): 3.464 0.105 0.497 -1.804 1.017 0.571 RESID 596 (N): -4.985 -0.465 0.239 0.241 -1.369 -0.261 RESID 597 (N): -0.624 0.000 0.479 0.119 -1.536 -0.770 RESID 598 (W): -2.792 -0.443 0.102 1.333 0.564 0.055 RESID 599 (D): 0.031 0.301 ----- -0.692 -0.367 0.818 RESID 600 (S): -0.372 0.641 ----- -3.140 ----- 0.730 RESID 601 (N): 1.081 -0.006 1.580 -1.581 1.336 -0.401 RESID 602 (N): 2.224 0.045 2.049 -1.544 -0.649 0.303 RESID 603 (T): -3.955 -0.483 0.329 1.809 1.030 -0.378 RESID 604 (K): -0.451 -0.355 2.574 1.881 -1.453 -0.316 RESID 605 (N): -8.837 -0.665 -2.972 -0.153 0.231 0.137 RESID 606 (Y): 1.049 0.292 0.197 0.224 -0.574 0.732 RESID 607 (L): 0.451 1.078 0.169 -1.000 1.017 -0.296 RESID 608 (F): 0.432 -0.060 0.217 0.738 1.511 0.399 RESID 609 (S): -0.687 0.266 -1.680 0.165 0.597 0.331 RESID 610 (T): 0.742 -0.116 -0.928 1.038 0.185 ----- RESID 611 (G): 0.890 ----- 1.798 -0.833 ----- 0.400 RESID 612 (T): 0.300 0.423 0.782 0.649 -0.491 0.453 RESID 613 (S): 0.745 0.694 -0.857 1.000 0.517 -0.110 RESID 614 (T): -0.026 0.075 0.653 0.942 -0.815 0.902 RESID 615 (Y): 3.413 0.102 -1.192 1.574 0.315 0.408 RESID 616 (T): 0.309 -0.635 ----- -0.736 -0.222 -1.393 RESID 617 (P): ----- -0.474 0.525 0.569 -0.203 ----- RESID 618 (G): 0.427 ----- -1.263 0.117 ----- 0.271 RESID 619 (S): -0.629 0.226 1.277 -2.403 0.889 -0.025 RESID 620 (N): 2.540 -0.363 0.305 0.641 -2.182 1.587 RESID 621 (G): -4.468 ----- 1.135 -1.071 ----- -0.449 RESID 622 (A): 1.743 -0.206 0.656 1.429 -0.428 -0.332 RESID 623 (A): -4.344 0.272 0.877 -0.234 0.390 -0.254 RESID 624 (G): -0.470 ----- -0.313 0.099 ----- -0.353 RESID 625 (T): -1.902 -0.092 -0.267 -0.305 0.008 -0.784 RESID 626 (I): 4.853 -0.308 0.432 1.528 0.905 0.488 RESID 627 (R): 0.459 0.199 0.014 -0.818 0.718 0.028 RESID 628 (T): -1.574 0.004 -0.087 1.488 0.120 0.222 RESID 629 (G): 5.095 ----- -0.992 -0.625 ----- 0.505 RESID 630 (A): -3.980 -0.466 ----- -1.478 -0.663 -0.298 RESID 631 (P): ----- -0.302 -1.554 0.591 -0.948 ----- RESID 632 (S): 1.870 0.251 0.153 -1.761 2.017 -0.710 DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 95 Average Difference: -0.185 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 113 Average Difference: -0.023 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 95 Average Difference: -0.134 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 102 Average Difference: 0.036 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 88 Average Difference: -0.062 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 90 Average Difference: -0.131 +/- 0.569 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.495 0.814 RESID 531 (G): CA 45.176 45.176 45.764 -0.588 RESID 532 (T): N 113.802 113.802 115.626 -1.824 RESID 532 (T): HA 4.429 4.429 4.423 0.006 RESID 532 (T): C 174.430 174.430 172.748 1.682 RESID 532 (T): CA 61.577 61.577 62.391 -0.814 RESID 532 (T): CB 69.849 69.849 70.634 -0.785 RESID 532 (T): H 8.140 8.140 7.759 0.381 RESID 533 (T): N 115.407 115.407 115.767 -0.360 RESID 533 (T): HA 4.350 4.350 4.606 -0.256 RESID 533 (T): C 173.831 173.831 172.652 1.179 RESID 533 (T): CA 60.266 60.266 60.945 -0.679 RESID 533 (T): CB 69.788 69.788 70.087 -0.299 RESID 533 (T): H 8.019 8.019 8.136 -0.117 RESID 534 (N): N 121.822 121.822 121.199 0.623 RESID 534 (N): HA 4.836 4.836 5.042 -0.206 RESID 534 (N): C 174.057 174.057 173.601 0.456 RESID 534 (N): CA 52.686 52.686 51.902 0.784 RESID 534 (N): CB 39.156 39.156 40.602 -1.446 RESID 534 (N): H 8.863 8.863 8.647 0.216 RESID 535 (K): N 119.369 119.369 118.601 0.768 RESID 535 (K): HA 5.185 5.185 4.987 0.198 RESID 535 (K): C 175.924 175.924 174.887 1.037 RESID 535 (K): CA 54.531 54.531 55.271 -0.740 RESID 535 (K): CB 36.016 36.016 36.205 -0.189 RESID 535 (K): H 8.347 8.347 8.309 0.038 RESID 536 (V): N 123.112 123.112 119.231 3.881 RESID 536 (V): HA 4.573 4.573 4.515 0.058 RESID 536 (V): C 174.602 174.602 174.579 0.023 RESID 536 (V): CA 61.145 61.145 60.353 0.792 RESID 536 (V): CB 34.773 34.773 32.020 2.753 RESID 536 (V): H 8.828 8.828 9.040 -0.212 RESID 537 (T): N 125.255 125.255 124.440 0.815 RESID 537 (T): HA 5.396 5.396 5.370 0.026 RESID 537 (T): C 173.129 173.129 173.701 -0.572 RESID 537 (T): CA 61.611 61.611 61.601 0.010 RESID 537 (T): CB 70.113 70.113 69.731 0.382 RESID 537 (T): H 8.914 8.914 8.070 0.844 RESID 538 (V): N 126.696 126.696 126.715 -0.019 RESID 538 (V): HA 4.534 4.534 4.849 -0.315 RESID 538 (V): C 175.565 175.565 174.643 0.922 RESID 538 (V): CA 60.879 60.879 60.378 0.501 RESID 538 (V): CB 35.179 35.179 33.787 1.392 RESID 538 (V): H 8.585 8.585 8.995 -0.410 RESID 539 (Y): N 124.488 124.488 128.057 -3.569 RESID 539 (Y): HA 5.258 5.258 5.225 0.033 RESID 539 (Y): C 174.309 174.309 175.022 -0.713 RESID 539 (Y): CA 57.266 57.266 56.947 0.319 RESID 539 (Y): CB 40.410 40.410 40.618 -0.208 RESID 539 (Y): H 9.111 9.111 9.233 -0.122 RESID 540 (Y): N 125.848 125.848 125.808 0.040 RESID 540 (Y): HA 5.026 5.026 5.232 -0.206 RESID 540 (Y): C 173.346 173.346 173.493 -0.147 RESID 540 (Y): CA 56.602 56.602 54.243 2.359 RESID 540 (Y): CB 42.958 42.958 42.475 0.483 RESID 540 (Y): H 9.580 9.580 9.384 0.196 RESID 541 (K): N 131.489 131.489 126.782 4.707 RESID 541 (K): HA 3.452 3.452 3.345 0.107 RESID 541 (K): C 172.904 172.904 174.631 -1.727 RESID 541 (K): CA 55.715 55.715 54.468 1.248 RESID 541 (K): CB 33.097 33.097 33.363 -0.266 RESID 541 (K): H 8.406 8.406 8.436 -0.030 RESID 542 (K): N 125.132 125.132 126.770 -1.638 RESID 542 (K): HA 3.938 3.938 3.676 0.262 RESID 542 (K): C 180.078 180.078 176.006 4.072 RESID 542 (K): CA 52.436 52.436 56.370 -3.934 RESID 542 (K): CB 31.605 31.605 32.445 -0.840 RESID 542 (K): H 7.515 7.515 7.679 -0.164 RESID 543 (G): N 112.724 112.724 112.787 -0.063 RESID 543 (G): C 174.151 174.151 173.073 1.078 RESID 543 (G): CA 46.290 46.290 44.684 1.606 RESID 543 (G): H 7.629 7.629 8.189 -0.560 RESID 544 (F): N 121.583 121.583 119.240 2.343 RESID 544 (F): HA 4.722 4.722 4.946 -0.224 RESID 544 (F): C 175.876 175.876 175.440 0.436 RESID 544 (F): CA 57.110 57.110 59.094 -1.984 RESID 544 (F): CB 38.391 38.391 40.473 -2.082 RESID 544 (F): H 8.557 8.557 8.471 0.086 RESID 545 (N): N 117.559 117.559 119.045 -1.486 RESID 545 (N): HA 4.464 4.464 4.844 -0.380 RESID 545 (N): C 176.289 176.289 174.288 2.001 RESID 545 (N): CA 56.420 56.420 53.375 3.045 RESID 545 (N): CB 39.263 39.263 39.083 0.180 RESID 545 (N): H 8.561 8.561 8.343 0.218 RESID 546 (S): N 112.901 112.901 115.012 -2.111 RESID 546 (S): HA 4.862 4.862 4.367 0.495 RESID 546 (S): CA 53.586 53.586 57.836 -4.250 RESID 546 (S): CB 63.708 63.708 63.341 0.367 RESID 547 (P): HA 4.593 4.593 4.682 -0.089 RESID 547 (P): C 175.806 175.806 175.852 -0.046 RESID 547 (P): CA 62.521 62.521 62.469 0.052 RESID 547 (P): CB 32.663 32.663 32.496 0.167 RESID 548 (Y): N 122.230 122.230 118.513 3.717 RESID 548 (Y): HA 4.877 4.877 4.545 0.332 RESID 548 (Y): C 174.660 174.660 174.987 -0.327 RESID 548 (Y): CA 56.660 56.660 58.428 -1.768 RESID 548 (Y): CB 40.462 40.462 41.205 -0.743 RESID 548 (Y): H 9.141 9.141 8.095 1.046 RESID 549 (I): N 118.425 118.425 121.170 -2.745 RESID 549 (I): HA 5.072 5.072 5.024 0.048 RESID 549 (I): C 171.422 171.422 173.507 -2.085 RESID 549 (I): CA 58.429 58.429 58.965 -0.536 RESID 549 (I): CB 41.756 41.756 41.810 -0.054 RESID 550 (H): N 133.248 133.248 127.085 6.163 RESID 550 (H): HA 5.363 5.363 4.783 0.580 RESID 550 (H): C 174.988 174.988 173.225 1.763 RESID 550 (H): CA 53.915 53.915 54.275 -0.360 RESID 550 (H): CB 34.774 34.774 32.772 2.002 RESID 550 (H): H 8.956 8.956 8.448 0.508 RESID 551 (Y): N 121.831 121.831 122.640 -0.809 RESID 551 (Y): HA 6.183 6.183 5.510 0.673 RESID 551 (Y): C 173.934 173.934 173.328 0.606 RESID 551 (Y): CA 56.668 56.668 54.999 1.669 RESID 551 (Y): CB 42.718 42.718 41.448 1.270 RESID 551 (Y): H 8.204 8.204 8.092 0.112 RESID 552 (R): N 115.619 115.619 118.402 -2.783 RESID 552 (R): HA 4.762 4.762 4.769 -0.007 RESID 552 (R): CA 52.480 52.480 52.451 0.029 RESID 552 (R): CB 32.038 32.038 33.211 -1.173 RESID 552 (R): H 8.674 8.674 8.911 -0.237 RESID 553 (P): HA 4.556 4.556 4.390 0.166 RESID 553 (P): C 176.736 176.736 176.070 0.666 RESID 553 (P): CA 62.352 62.352 62.405 -0.053 RESID 553 (P): CB 31.880 31.880 32.053 -0.173 RESID 554 (A): N 125.908 125.908 125.590 0.318 RESID 554 (A): HA 4.022 4.022 3.824 0.198 RESID 554 (A): C 179.217 179.217 177.700 1.517 RESID 554 (A): CA 54.085 54.085 52.767 1.317 RESID 554 (A): CB 18.232 18.232 16.868 1.364 RESID 554 (A): H 8.293 8.293 8.268 0.025 RESID 555 (G): N 111.766 111.766 109.515 2.251 RESID 555 (G): C 174.796 174.796 174.028 0.768 RESID 555 (G): CA 45.641 45.641 45.646 -0.005 RESID 555 (G): H 8.602 8.602 8.245 0.357 RESID 556 (G): N 109.512 109.512 108.937 0.575 RESID 556 (G): C 173.368 173.368 172.914 0.454 RESID 556 (G): CA 44.206 44.206 44.501 -0.295 RESID 556 (G): H 8.494 8.494 8.205 0.289 RESID 557 (S): N 117.962 117.962 116.741 1.221 RESID 557 (S): HA 4.690 4.690 4.568 0.122 RESID 557 (S): C 173.656 173.656 173.473 0.183 RESID 557 (S): CA 57.492 57.492 57.048 0.444 RESID 557 (S): CB 64.803 64.803 64.571 0.232 RESID 557 (S): H 8.681 8.681 7.829 0.852 RESID 558 (W): N 123.928 123.928 125.553 -1.625 RESID 558 (W): HA 4.452 4.452 4.680 -0.228 RESID 558 (W): C 178.891 178.891 176.521 2.370 RESID 558 (W): CA 58.074 58.074 56.638 1.436 RESID 558 (W): CB 30.706 30.706 29.790 0.916 RESID 558 (W): H 8.392 8.392 8.556 -0.164 RESID 559 (T): N 111.067 111.067 119.605 -8.538 RESID 559 (T): HA 4.037 4.037 4.210 -0.173 RESID 559 (T): C 174.782 174.782 174.487 0.295 RESID 559 (T): CA 61.321 61.321 63.641 -2.320 RESID 559 (T): CB 70.561 70.561 69.728 0.833 RESID 559 (T): H 7.953 7.953 8.406 -0.453 RESID 560 (A): N 123.046 123.046 124.871 -1.825 RESID 560 (A): HA 4.451 4.451 4.131 0.320 RESID 560 (A): C 178.493 178.493 176.728 1.765 RESID 560 (A): CA 51.914 51.914 52.476 -0.562 RESID 560 (A): CB 17.999 17.999 18.667 -0.668 RESID 560 (A): H 8.437 8.437 8.371 0.066 RESID 561 (A): N 129.644 129.644 127.919 1.725 RESID 561 (A): HA 3.941 3.941 3.962 -0.021 RESID 561 (A): CA 51.756 51.756 49.903 1.853 RESID 561 (A): CB 16.150 16.150 18.426 -2.276 RESID 561 (A): H 8.828 8.828 8.141 0.687 RESID 562 (P): HA 3.898 3.898 4.406 -0.508 RESID 562 (P): C 173.280 173.280 176.877 -3.597 RESID 562 (P): CA 63.439 63.439 62.139 1.300 RESID 562 (P): CB 33.511 33.511 33.568 -0.057 RESID 563 (G): N 112.224 112.224 110.202 2.022 RESID 563 (G): C 173.977 173.977 174.341 -0.364 RESID 563 (G): CA 43.949 43.949 45.962 -2.013 RESID 563 (G): H 8.763 8.763 7.705 1.058 RESID 564 (V): N 123.427 123.427 117.462 5.965 RESID 564 (V): HA 4.401 4.401 4.445 -0.044 RESID 564 (V): C 174.734 174.734 174.380 0.354 RESID 564 (V): CA 60.888 60.888 60.005 0.882 RESID 564 (V): CB 34.901 34.901 35.701 -0.800 RESID 565 (K): N 128.212 128.212 123.994 4.218 RESID 565 (K): HA 3.109 3.109 3.894 -0.785 RESID 565 (K): C 176.437 176.437 176.056 0.381 RESID 565 (K): CA 57.187 57.187 55.505 1.681 RESID 565 (K): CB 32.414 32.414 32.257 0.157 RESID 565 (K): H 8.486 8.486 8.399 0.087 RESID 566 (M): N 124.964 124.964 124.377 0.587 RESID 566 (M): HA 4.228 4.228 4.227 0.001 RESID 566 (M): C 175.652 175.652 175.640 0.012 RESID 566 (M): CA 56.485 56.485 56.673 -0.188 RESID 566 (M): CB 35.011 35.011 31.769 3.242 RESID 566 (M): H 8.202 8.202 8.522 -0.320 RESID 567 (Q): N 121.561 121.561 125.060 -3.499 RESID 567 (Q): HA 4.437 4.437 4.357 0.080 RESID 567 (Q): C 175.809 175.809 175.577 0.232 RESID 567 (Q): CA 54.822 54.822 55.454 -0.632 RESID 567 (Q): CB 30.182 30.182 30.201 -0.019 RESID 567 (Q): H 8.489 8.489 8.279 0.210 RESID 568 (D): N 121.881 121.881 125.472 -3.591 RESID 568 (D): HA 4.783 4.783 4.409 0.374 RESID 568 (D): C 176.715 176.715 175.780 0.935 RESID 568 (D): CA 56.167 56.167 56.791 -0.624 RESID 568 (D): CB 40.239 40.239 41.863 -1.624 RESID 568 (D): H 8.780 8.780 8.701 0.079 RESID 569 (A): N 122.696 122.696 126.533 -3.837 RESID 569 (A): HA 4.352 4.352 4.269 0.083 RESID 569 (A): C 175.165 175.165 177.266 -2.101 RESID 569 (A): CA 50.493 50.493 51.701 -1.208 RESID 569 (A): CB 21.735 21.735 20.176 1.559 RESID 569 (A): H 8.463 8.463 8.228 0.235 RESID 570 (E): N 120.083 120.083 117.705 2.378 RESID 570 (E): HA 4.351 4.351 4.511 -0.160 RESID 570 (E): C 174.683 174.683 177.042 -2.359 RESID 570 (E): CA 57.525 57.525 56.189 1.336 RESID 570 (E): CB 27.231 27.231 30.898 -3.667 RESID 570 (E): H 10.398 10.398 8.622 1.776 RESID 571 (I): N 119.363 119.363 120.722 -1.359 RESID 571 (I): HA 4.379 4.379 4.165 0.214 RESID 571 (I): C 174.913 174.913 176.691 -1.778 RESID 571 (I): CA 58.820 58.820 62.354 -3.534 RESID 571 (I): CB 39.586 39.586 38.085 1.501 RESID 571 (I): H 6.526 6.526 7.875 -1.349 RESID 572 (S): N 121.258 121.258 115.069 6.189 RESID 572 (S): HA 4.352 4.352 4.522 -0.170 RESID 572 (S): C 175.617 175.617 173.969 1.648 RESID 572 (S): CA 60.125 60.125 58.901 1.224 RESID 572 (S): CB 63.063 63.063 63.588 -0.525 RESID 572 (S): H 8.618 8.618 8.174 0.444 RESID 573 (G): N 111.836 111.836 111.982 -0.146 RESID 573 (G): C 173.828 173.828 173.136 0.692 RESID 573 (G): CA 44.855 44.855 45.115 -0.260 RESID 573 (G): H 8.691 8.691 8.783 -0.092 RESID 574 (Y): N 116.297 116.297 120.642 -4.345 RESID 574 (Y): HA 5.761 5.761 4.657 1.104 RESID 574 (Y): C 175.520 175.520 173.977 1.543 RESID 574 (Y): CA 56.519 56.519 57.398 -0.878 RESID 574 (Y): CB 41.917 41.917 40.886 1.031 RESID 574 (Y): H 7.854 7.854 7.504 0.350 RESID 575 (A): N 126.117 126.117 123.449 2.668 RESID 575 (A): HA 5.407 5.407 4.657 0.750 RESID 575 (A): C 176.096 176.096 174.966 1.130 RESID 575 (A): CA 50.372 50.372 50.570 -0.198 RESID 575 (A): CB 24.366 24.366 21.763 2.603 RESID 576 (K): HA 5.710 5.710 5.532 0.178 RESID 576 (K): C 173.794 173.794 174.546 -0.752 RESID 576 (K): CA 55.390 55.390 55.032 0.358 RESID 576 (K): CB 36.941 36.941 36.742 0.199 RESID 577 (I): N 120.000 120.000 120.297 -0.297 RESID 577 (I): HA 4.445 4.445 4.741 -0.296 RESID 577 (I): C 171.242 171.242 173.603 -2.361 RESID 577 (I): CA 60.380 60.380 58.943 1.437 RESID 577 (I): CB 42.316 42.316 41.980 0.336 RESID 577 (I): H 8.041 8.041 8.878 -0.837 RESID 578 (T): N 122.357 122.357 122.464 -0.107 RESID 578 (T): HA 5.344 5.344 5.356 -0.012 RESID 578 (T): C 173.601 173.601 174.068 -0.467 RESID 578 (T): CA 61.849 61.849 60.944 0.905 RESID 578 (T): CB 70.593 70.593 70.759 -0.166 RESID 578 (T): H 8.043 8.043 8.412 -0.369 RESID 579 (V): N 126.489 126.489 124.625 1.864 RESID 579 (V): HA 4.140 4.140 4.278 -0.138 RESID 579 (V): C 174.015 174.015 174.603 -0.588 RESID 579 (V): CA 60.252 60.252 60.433 -0.181 RESID 579 (V): CB 35.153 35.153 35.224 -0.071 RESID 579 (V): H 9.349 9.349 8.408 0.941 RESID 580 (D): N 126.891 126.891 126.283 0.608 RESID 580 (D): HA 4.867 4.867 5.006 -0.139 RESID 580 (D): C 176.752 176.752 176.120 0.632 RESID 580 (D): CA 53.526 53.526 53.882 -0.356 RESID 580 (D): CB 41.816 41.816 41.496 0.320 RESID 580 (D): H 8.616 8.616 8.608 0.008 RESID 581 (I): N 118.893 118.893 114.196 4.697 RESID 581 (I): HA 4.588 4.588 4.573 0.015 RESID 581 (I): C 176.717 176.717 175.766 0.951 RESID 581 (I): CA 60.101 60.101 59.722 0.379 RESID 581 (I): CB 38.055 38.055 38.175 -0.119 RESID 581 (I): H 8.627 8.627 8.135 0.492 RESID 582 (G): N 114.728 114.728 111.164 3.564 RESID 582 (G): C 174.442 174.442 174.231 0.211 RESID 582 (G): CA 47.605 47.605 45.853 1.752 RESID 582 (G): H 9.075 9.075 8.689 0.386 RESID 583 (S): N 120.404 120.404 114.184 6.220 RESID 583 (S): HA 4.549 4.549 4.308 0.241 RESID 583 (S): C 175.149 175.149 173.796 1.353 RESID 583 (S): CA 58.133 58.133 58.396 -0.263 RESID 583 (S): CB 63.647 63.647 63.705 -0.058 RESID 583 (S): H 8.812 8.812 8.363 0.449 RESID 584 (A): N 125.527 125.527 125.409 0.118 RESID 584 (A): HA 4.417 4.417 4.570 -0.153 RESID 584 (A): C 175.867 175.867 176.760 -0.893 RESID 584 (A): CA 52.367 52.367 51.610 0.757 RESID 584 (A): CB 20.064 20.064 20.393 -0.329 RESID 584 (A): H 7.820 7.820 7.409 0.411 RESID 585 (S): N 109.786 109.786 115.131 -5.345 RESID 585 (S): HA 4.564 4.564 4.530 0.034 RESID 585 (S): C 173.978 173.978 173.892 0.086 RESID 585 (S): CA 58.220 58.220 58.808 -0.588 RESID 585 (S): CB 64.962 64.962 63.782 1.180 RESID 585 (S): H 8.785 8.785 8.548 0.237 RESID 586 (Q): N 116.690 116.690 118.274 -1.584 RESID 586 (Q): HA 5.148 5.148 4.944 0.204 RESID 586 (Q): C 172.923 172.923 173.330 -0.407 RESID 586 (Q): CA 53.996 53.996 55.004 -1.008 RESID 586 (Q): CB 34.540 34.540 32.739 1.802 RESID 586 (Q): H 7.144 7.144 7.538 -0.394 RESID 587 (L): N 123.011 123.011 124.199 -1.188 RESID 587 (L): HA 4.668 4.668 5.063 -0.395 RESID 587 (L): C 173.426 173.426 174.281 -0.855 RESID 587 (L): CA 53.378 53.378 53.684 -0.306 RESID 587 (L): CB 47.658 47.658 46.255 1.403 RESID 587 (L): H 9.226 9.226 9.217 0.009 RESID 588 (E): N 129.185 129.185 124.624 4.561 RESID 588 (E): HA 5.309 5.309 5.424 -0.115 RESID 588 (E): C 175.409 175.409 174.996 0.413 RESID 588 (E): CA 54.650 54.650 53.547 1.103 RESID 588 (E): CB 32.048 32.048 31.639 0.409 RESID 588 (E): H 8.830 8.830 8.549 0.281 RESID 589 (A): N 126.011 126.011 124.930 1.081 RESID 589 (A): HA 5.903 5.903 5.168 0.735 RESID 589 (A): C 174.861 174.861 175.073 -0.212 RESID 589 (A): CA 51.147 51.147 51.093 0.054 RESID 589 (A): CB 24.857 24.857 22.819 2.038 RESID 589 (A): H 9.748 9.748 7.910 1.838 RESID 590 (A): N 120.783 120.783 124.034 -3.251 RESID 590 (A): HA 4.817 4.817 4.297 0.520 RESID 590 (A): C 174.731 174.731 174.960 -0.229 RESID 590 (A): CA 51.128 51.128 49.887 1.241 RESID 590 (A): CB 23.100 23.100 22.326 0.774 RESID 590 (A): H 9.392 9.392 8.919 0.473 RESID 591 (F): N 116.572 116.572 116.979 -0.407 RESID 591 (F): HA 6.007 6.007 4.965 1.042 RESID 591 (F): C 175.059 175.059 174.354 0.705 RESID 591 (F): CA 56.456 56.456 55.831 0.625 RESID 591 (F): CB 43.323 43.323 41.382 1.941 RESID 591 (F): H 8.394 8.394 7.670 0.724 RESID 592 (N): N 116.166 116.166 118.793 -2.627 RESID 592 (N): HA 5.164 5.164 5.329 -0.165 RESID 592 (N): C 172.073 172.073 175.099 -3.026 RESID 592 (N): CA 53.727 53.727 51.556 2.171 RESID 592 (N): CB 41.232 41.232 41.087 0.145 RESID 592 (N): H 9.117 9.117 8.668 0.449 RESID 593 (D): N 118.039 118.039 119.982 -1.943 RESID 593 (D): HA 4.219 4.219 4.238 -0.019 RESID 593 (D): C 177.248 177.248 177.320 -0.072 RESID 593 (D): CA 52.251 52.251 56.789 -4.538 RESID 593 (D): CB 40.722 40.722 40.911 -0.189 RESID 593 (D): H 7.558 7.558 7.901 -0.343 RESID 594 (G): N 110.622 110.622 105.845 4.777 RESID 594 (G): C 173.126 173.126 173.136 -0.010 RESID 594 (G): CA 45.529 45.529 44.891 0.638 RESID 594 (G): H 8.742 8.742 8.007 0.735 RESID 595 (N): N 120.863 120.863 118.322 2.541 RESID 595 (N): HA 4.757 4.757 4.852 -0.095 RESID 595 (N): C 174.434 174.434 173.880 0.554 RESID 595 (N): CA 52.167 52.167 54.292 -2.125 RESID 595 (N): CB 39.388 39.388 38.998 0.390 RESID 595 (N): H 8.424 8.424 7.731 0.693 RESID 596 (N): N 113.308 113.308 119.219 -5.911 RESID 596 (N): HA 4.230 4.230 4.749 -0.519 RESID 596 (N): C 173.796 173.796 174.217 -0.421 RESID 596 (N): CA 54.425 54.425 54.465 -0.040 RESID 596 (N): CB 38.153 38.153 39.407 -1.254 RESID 596 (N): H 8.744 8.744 8.653 0.091 RESID 597 (N): N 118.418 118.418 120.271 -1.853 RESID 597 (N): HA 5.118 5.118 5.019 0.099 RESID 597 (N): C 173.474 173.474 173.606 -0.132 RESID 597 (N): CA 53.138 53.138 52.355 0.783 RESID 597 (N): CB 38.622 38.622 38.950 -0.328 RESID 597 (N): H 8.032 8.032 8.296 -0.264 RESID 598 (W): N 120.990 120.990 123.162 -2.172 RESID 598 (W): HA 4.856 4.856 5.024 -0.168 RESID 598 (W): C 176.220 176.220 176.356 -0.136 RESID 598 (W): CA 57.233 57.233 56.573 0.660 RESID 598 (W): CB 32.219 32.219 30.218 2.001 RESID 598 (W): H 8.842 8.842 8.566 0.276 RESID 599 (D): N 122.210 122.210 125.862 -3.652 RESID 599 (D): HA 5.247 5.247 5.091 0.155 RESID 599 (D): CA 53.246 53.246 54.370 -1.124 RESID 599 (D): CB 41.898 41.898 41.250 0.648 RESID 599 (D): H 9.831 9.831 8.982 0.849 RESID 600 (S): N 117.252 117.252 115.824 1.428 RESID 600 (S): HA 5.141 5.141 4.604 0.537 RESID 600 (S): CA 55.907 55.907 57.567 -1.660 RESID 600 (S): H 9.328 9.328 8.408 0.920 RESID 601 (N): N 123.197 123.197 118.392 4.805 RESID 601 (N): HA 4.429 4.429 4.482 -0.053 RESID 601 (N): C 176.895 176.895 175.319 1.576 RESID 601 (N): CA 53.093 53.093 53.299 -0.206 RESID 601 (N): CB 39.150 39.150 39.309 -0.159 RESID 601 (N): H 8.715 8.715 8.188 0.527 RESID 602 (N): N 116.099 116.099 120.423 -4.324 RESID 602 (N): HA 4.444 4.444 4.426 0.018 RESID 602 (N): C 176.304 176.304 175.237 1.067 RESID 602 (N): CA 54.465 54.465 55.105 -0.640 RESID 602 (N): CB 37.277 37.277 38.494 -1.217 RESID 602 (N): H 9.184 9.184 8.621 0.563 RESID 603 (T): N 110.445 110.445 112.007 -1.562 RESID 603 (T): HA 3.835 3.835 4.358 -0.523 RESID 603 (T): C 173.186 173.186 172.969 0.217 RESID 603 (T): CA 65.006 65.006 62.471 2.535 RESID 603 (T): CB 69.653 69.653 69.212 0.441 RESID 603 (T): H 7.829 7.829 7.660 0.169 RESID 604 (K): N 121.909 121.909 122.038 -0.129 RESID 604 (K): HA 4.137 4.137 4.257 -0.120 RESID 604 (K): C 177.262 177.262 174.569 2.693 RESID 604 (K): CA 57.767 57.767 56.356 1.411 RESID 604 (K): CB 32.376 32.376 32.890 -0.514 RESID 604 (K): H 7.714 7.714 7.895 -0.181 RESID 605 (N): N 108.823 108.823 117.396 -8.573 RESID 605 (N): HA 3.940 3.940 4.660 -0.720 RESID 605 (N): C 171.742 171.742 175.222 -3.480 RESID 605 (N): CA 54.159 54.159 53.017 1.142 RESID 605 (N): CB 39.027 39.027 39.070 -0.043 RESID 605 (N): H 8.274 8.274 7.938 0.336 RESID 606 (Y): N 117.628 117.628 117.389 0.239 RESID 606 (Y): HA 4.827 4.827 4.517 0.310 RESID 606 (Y): C 174.468 174.468 174.079 0.389 RESID 606 (Y): CA 57.569 57.569 57.204 0.365 RESID 606 (Y): CB 41.555 41.555 40.266 1.289 RESID 606 (Y): H 9.055 9.055 8.198 0.857 RESID 607 (L): N 121.811 121.811 123.434 -1.623 RESID 607 (L): HA 5.303 5.303 4.347 0.956 RESID 607 (L): C 175.673 175.673 175.717 -0.044 RESID 607 (L): CA 53.244 53.244 53.835 -0.591 RESID 607 (L): CB 43.971 43.971 42.236 1.735 RESID 607 (L): H 7.983 7.983 8.504 -0.521 RESID 608 (F): N 121.390 121.390 122.925 -1.535 RESID 608 (F): HA 4.827 4.827 4.833 -0.006 RESID 608 (F): C 175.786 175.786 174.462 1.324 RESID 608 (F): CA 56.851 56.851 56.246 0.605 RESID 608 (F): CB 42.563 42.563 42.048 0.515 RESID 608 (F): H 9.240 9.240 8.817 0.423 RESID 609 (S): N 117.589 117.589 115.724 1.865 RESID 609 (S): HA 4.979 4.979 4.969 0.010 RESID 609 (S): C 173.269 173.269 174.825 -1.556 RESID 609 (S): CA 57.811 57.811 56.434 1.377 RESID 609 (S): CB 64.856 64.856 64.652 0.204 RESID 609 (S): H 8.948 8.948 8.911 0.037 RESID 610 (T): N 112.845 112.845 113.258 -0.413 RESID 610 (T): HA 3.871 3.871 4.289 -0.418 RESID 610 (T): C 174.439 174.439 175.259 -0.820 RESID 610 (T): CA 64.353 64.353 63.347 1.006 RESID 610 (T): CB 69.421 69.421 69.463 -0.042 RESID 611 (G): N 112.157 112.157 112.190 -0.033 RESID 611 (G): C 174.430 174.430 172.742 1.688 RESID 611 (G): CA 43.866 43.866 44.720 -0.854 RESID 611 (G): H 8.468 8.468 8.132 0.336 RESID 612 (T): N 120.992 120.992 120.075 0.917 RESID 612 (T): HA 5.483 5.483 5.087 0.396 RESID 612 (T): C 174.819 174.819 173.559 1.260 RESID 612 (T): CA 62.563 62.563 61.739 0.824 RESID 612 (T): CB 70.093 70.093 71.463 -1.371 RESID 612 (T): H 8.736 8.736 8.279 0.457 RESID 613 (S): N 122.602 122.602 122.102 0.500 RESID 613 (S): HA 5.489 5.489 5.027 0.462 RESID 613 (S): C 172.064 172.064 173.073 -1.009 RESID 613 (S): CA 58.813 58.813 57.376 1.437 RESID 613 (S): CB 67.694 67.694 67.206 0.488 RESID 613 (S): H 9.051 9.051 9.134 -0.083 RESID 614 (T): N 117.759 117.759 119.601 -1.842 RESID 614 (T): HA 5.256 5.256 5.142 0.114 RESID 614 (T): C 173.632 173.632 172.899 0.733 RESID 614 (T): CA 62.724 62.724 61.954 0.770 RESID 614 (T): CB 70.908 70.908 70.553 0.355 RESID 614 (T): H 9.523 9.523 8.752 0.771 RESID 615 (Y): N 131.519 131.519 129.594 1.925 RESID 615 (Y): HA 5.213 5.213 4.911 0.302 RESID 615 (Y): C 172.999 172.999 173.544 -0.545 RESID 615 (Y): CA 57.163 57.163 55.028 2.135 RESID 615 (Y): CB 41.569 41.569 39.159 2.410 RESID 615 (Y): H 10.029 10.029 9.177 0.852 RESID 616 (T): N 124.674 124.674 124.500 0.174 RESID 616 (T): HA 4.370 4.370 4.564 -0.194 RESID 616 (T): CA 58.725 58.725 59.317 -0.592 RESID 616 (T): CB 70.070 70.070 69.692 0.378 RESID 616 (T): H 8.027 8.027 9.061 -1.034 RESID 617 (P): HA 4.092 4.092 4.865 -0.773 RESID 617 (P): C 177.011 177.011 176.235 0.776 RESID 617 (P): CA 62.887 62.887 61.744 1.143 RESID 617 (P): CB 32.324 32.324 32.748 -0.424 RESID 618 (G): N 108.881 108.881 107.447 1.434 RESID 618 (G): C 173.673 173.673 173.320 0.353 RESID 618 (G): CA 43.996 43.996 43.532 0.464 RESID 618 (G): H 8.261 8.261 8.137 0.124 RESID 619 (S): N 114.743 114.743 115.007 -0.264 RESID 619 (S): HA 4.537 4.537 4.730 -0.193 RESID 619 (S): C 175.706 175.706 173.740 1.966 RESID 619 (S): CA 57.617 57.617 57.657 -0.040 RESID 619 (S): CB 64.294 64.294 64.529 -0.235 RESID 619 (S): H 8.380 8.380 8.297 0.083 RESID 620 (N): N 121.360 121.360 122.232 -0.872 RESID 620 (N): HA 4.412 4.412 4.634 -0.222 RESID 620 (N): C 175.289 175.289 174.630 0.659 RESID 620 (N): CA 54.353 54.353 53.579 0.774 RESID 620 (N): CB 37.733 37.733 37.551 0.182 RESID 620 (N): H 9.296 9.296 8.892 0.404 RESID 621 (G): N 105.883 105.883 105.395 0.488 RESID 621 (G): C 174.510 174.510 173.459 1.051 RESID 621 (G): CA 45.229 45.229 45.556 -0.327 RESID 621 (G): H 8.528 8.528 8.339 0.189 RESID 622 (A): N 123.803 123.803 121.738 2.065 RESID 622 (A): HA 4.416 4.416 4.582 -0.166 RESID 622 (A): C 176.820 176.820 176.250 0.570 RESID 622 (A): CA 51.851 51.851 50.952 0.899 RESID 622 (A): CB 19.804 19.804 20.560 -0.756 RESID 622 (A): H 7.486 7.486 7.874 -0.388 RESID 623 (A): N 123.284 123.284 126.986 -3.702 RESID 623 (A): HA 4.590 4.590 4.273 0.317 RESID 623 (A): C 178.770 178.770 177.927 0.843 RESID 623 (A): CA 52.627 52.627 53.038 -0.411 RESID 623 (A): CB 20.087 20.087 19.740 0.347 RESID 623 (A): H 8.397 8.397 8.697 -0.300 RESID 624 (G): N 108.970 108.970 107.484 1.486 RESID 624 (G): C 173.156 173.156 173.572 -0.416 RESID 624 (G): CA 44.857 44.857 44.716 0.141 RESID 624 (G): H 8.438 8.438 8.584 -0.146 RESID 625 (T): N 108.929 108.929 111.137 -2.208 RESID 625 (T): HA 4.603 4.603 4.670 -0.067 RESID 625 (T): C 172.765 172.765 172.810 -0.045 RESID 625 (T): CA 60.350 60.350 60.681 -0.331 RESID 625 (T): CB 72.295 72.295 72.229 0.066 RESID 625 (T): H 7.833 7.833 8.488 -0.655 RESID 626 (I): N 123.623 123.623 120.222 3.401 RESID 626 (I): HA 4.817 4.817 5.208 -0.391 RESID 626 (I): C 175.596 175.596 175.649 -0.053 RESID 626 (I): CA 61.049 61.049 59.953 1.095 RESID 626 (I): CB 41.178 41.178 39.894 1.284 RESID 626 (I): H 8.594 8.594 8.425 0.169 RESID 627 (R): N 127.431 127.431 127.941 -0.510 RESID 627 (R): HA 4.935 4.935 4.734 0.201 RESID 627 (R): C 175.183 175.183 175.478 -0.295 RESID 627 (R): CA 53.768 53.768 54.160 -0.392 RESID 627 (R): CB 33.776 33.776 32.839 0.937 RESID 627 (R): H 8.979 8.979 9.052 -0.073 RESID 628 (T): N 118.452 118.452 118.831 -0.379 RESID 628 (T): HA 4.410 4.410 4.438 -0.028 RESID 628 (T): C 174.845 174.845 175.021 -0.176 RESID 628 (T): CA 63.962 63.962 61.996 1.966 RESID 628 (T): CB 69.488 69.488 69.156 0.331 RESID 628 (T): H 8.697 8.697 8.516 0.181 RESID 629 (G): N 114.137 114.137 111.106 3.031 RESID 629 (G): C 171.903 171.903 173.109 -1.206 RESID 629 (G): CA 43.747 43.747 44.210 -0.463 RESID 629 (G): H 8.626 8.626 8.426 0.200 RESID 630 (A): N 120.627 120.627 126.042 -5.415 RESID 630 (A): HA 3.692 3.692 4.109 -0.417 RESID 630 (A): CA 49.428 49.428 51.000 -1.572 RESID 630 (A): CB 18.071 18.071 18.902 -0.831 RESID 630 (A): H 7.980 7.980 8.233 -0.253 RESID 631 (P): HA 4.125 4.125 4.384 -0.259 RESID 631 (P): C 175.721 175.721 176.043 -0.322 RESID 631 (P): CA 62.940 62.940 62.399 0.541 RESID 631 (P): CB 31.745 31.745 32.209 -0.464 RESID 632 (S): N 113.689 113.689 117.566 -3.877 RESID 632 (S): HA 4.295 4.295 4.377 -0.082 RESID 632 (S): C 173.816 173.816 174.279 -0.463 RESID 632 (S): CA 57.689 57.689 58.036 -0.347 RESID 632 (S): CB 64.133 64.133 62.628 1.505 RESID 632 (S): H 7.969 7.969 8.188 -0.219 N HA C CA CB H RESID 532 (T): -1.824 0.006 1.682 -0.814 -0.785 0.381 RESID 533 (T): -0.360 -0.256 1.179 -0.679 -0.299 -0.117 RESID 534 (N): 0.623 -0.206 0.456 0.784 -1.446 0.216 RESID 535 (K): 0.768 0.198 1.037 -0.740 -0.189 0.038 RESID 536 (V): 3.881 0.058 0.023 0.792 2.753 -0.212 RESID 537 (T): 0.815 0.026 -0.572 0.010 0.382 0.844 RESID 538 (V): -0.019 -0.315 0.922 0.501 1.392 -0.410 RESID 539 (Y): -3.569 0.033 -0.713 0.319 -0.208 -0.122 RESID 540 (Y): 0.040 -0.206 -0.147 2.359 0.483 0.196 RESID 541 (K): 4.707 0.107 -1.727 1.248 -0.266 -0.030 RESID 542 (K): -1.638 0.262 4.072 -3.934 -0.840 -0.164 RESID 543 (G): -0.063 ----- 1.078 1.606 ----- -0.560 RESID 544 (F): 2.343 -0.224 0.436 -1.984 -2.082 0.086 RESID 545 (N): -1.486 -0.380 2.001 3.045 0.180 0.218 RESID 546 (S): -2.111 0.495 ----- -4.250 0.367 ----- RESID 547 (P): ----- -0.089 -0.046 0.052 0.167 ----- RESID 548 (Y): 3.717 0.332 -0.327 -1.768 -0.743 1.046 RESID 549 (I): -2.745 0.048 -2.085 -0.536 -0.054 ----- RESID 550 (H): 6.163 0.580 1.763 -0.360 2.002 0.508 RESID 551 (Y): -0.809 0.673 0.606 1.669 1.270 0.112 RESID 552 (R): -2.783 -0.007 ----- 0.029 -1.173 -0.237 RESID 553 (P): ----- 0.166 0.666 -0.053 -0.173 ----- RESID 554 (A): 0.318 0.198 1.517 1.317 1.364 0.025 RESID 555 (G): 2.251 ----- 0.768 -0.005 ----- 0.357 RESID 556 (G): 0.575 ----- 0.454 -0.295 ----- 0.289 RESID 557 (S): 1.221 0.122 0.183 0.444 0.232 0.852 RESID 558 (W): -1.625 -0.228 2.370 1.436 0.916 -0.164 RESID 559 (T): -8.538 -0.173 0.295 -2.320 0.833 -0.453 RESID 560 (A): -1.825 0.320 1.765 -0.562 -0.668 0.066 RESID 561 (A): 1.725 -0.021 ----- 1.853 -2.276 0.687 RESID 562 (P): ----- -0.508 -3.597 1.300 -0.057 ----- RESID 563 (G): 2.022 ----- -0.364 -2.013 ----- 1.058 RESID 564 (V): 5.965 -0.044 0.354 0.882 -0.800 ----- RESID 565 (K): 4.218 -0.785 0.381 1.681 0.157 0.087 RESID 566 (M): 0.587 0.001 0.012 -0.188 3.242 -0.320 RESID 567 (Q): -3.499 0.080 0.232 -0.632 -0.019 0.210 RESID 568 (D): -3.591 0.374 0.935 -0.624 -1.624 0.079 RESID 569 (A): -3.837 0.083 -2.101 -1.208 1.559 0.235 RESID 570 (E): 2.378 -0.160 -2.359 1.336 -3.667 1.776 RESID 571 (I): -1.359 0.214 -1.778 -3.534 1.501 -1.349 RESID 572 (S): 6.189 -0.170 1.648 1.224 -0.525 0.444 RESID 573 (G): -0.146 ----- 0.692 -0.260 ----- -0.092 RESID 574 (Y): -4.345 1.104 1.543 -0.878 1.031 0.350 RESID 575 (A): 2.668 0.750 1.130 -0.198 2.603 ----- RESID 576 (K): ----- 0.178 -0.752 0.358 0.199 ----- RESID 577 (I): -0.297 -0.296 -2.361 1.437 0.336 -0.837 RESID 578 (T): -0.107 -0.012 -0.467 0.905 -0.166 -0.369 RESID 579 (V): 1.864 -0.138 -0.588 -0.181 -0.071 0.941 RESID 580 (D): 0.608 -0.139 0.632 -0.356 0.320 0.008 RESID 581 (I): 4.697 0.015 0.951 0.379 -0.119 0.492 RESID 582 (G): 3.564 ----- 0.211 1.752 ----- 0.386 RESID 583 (S): 6.220 0.241 1.353 -0.263 -0.058 0.449 RESID 584 (A): 0.118 -0.153 -0.893 0.757 -0.329 0.411 RESID 585 (S): -5.345 0.034 0.086 -0.588 1.180 0.237 RESID 586 (Q): -1.584 0.204 -0.407 -1.008 1.802 -0.394 RESID 587 (L): -1.188 -0.395 -0.855 -0.306 1.403 0.009 RESID 588 (E): 4.561 -0.115 0.413 1.103 0.409 0.281 RESID 589 (A): 1.081 0.735 -0.212 0.054 2.038 1.838 RESID 590 (A): -3.251 0.520 -0.229 1.241 0.774 0.473 RESID 591 (F): -0.407 1.042 0.705 0.625 1.941 0.724 RESID 592 (N): -2.627 -0.165 -3.026 2.171 0.145 0.449 RESID 593 (D): -1.943 -0.019 -0.072 -4.538 -0.189 -0.343 RESID 594 (G): 4.777 ----- -0.010 0.638 ----- 0.735 RESID 595 (N): 2.541 -0.095 0.554 -2.125 0.390 0.693 RESID 596 (N): -5.911 -0.519 -0.421 -0.040 -1.254 0.091 RESID 597 (N): -1.853 0.099 -0.132 0.783 -0.328 -0.264 RESID 598 (W): -2.172 -0.168 -0.136 0.660 2.001 0.276 RESID 599 (D): -3.652 0.155 ----- -1.124 0.648 0.849 RESID 600 (S): 1.428 0.537 ----- -1.660 ----- 0.920 RESID 601 (N): 4.805 -0.053 1.576 -0.206 -0.159 0.527 RESID 602 (N): -4.324 0.018 1.067 -0.640 -1.217 0.563 RESID 603 (T): -1.562 -0.523 0.217 2.535 0.441 0.169 RESID 604 (K): -0.129 -0.120 2.693 1.411 -0.514 -0.181 RESID 605 (N): -8.573 -0.720 -3.480 1.142 -0.043 0.336 RESID 606 (Y): 0.239 0.310 0.389 0.365 1.289 0.857 RESID 607 (L): -1.623 0.956 -0.044 -0.591 1.735 -0.521 RESID 608 (F): -1.535 -0.006 1.324 0.605 0.515 0.423 RESID 609 (S): 1.865 0.010 -1.556 1.377 0.204 0.037 RESID 610 (T): -0.413 -0.418 -0.820 1.006 -0.042 ----- RESID 611 (G): -0.033 ----- 1.688 -0.854 ----- 0.336 RESID 612 (T): 0.917 0.396 1.260 0.824 -1.371 0.457 RESID 613 (S): 0.500 0.462 -1.009 1.437 0.488 -0.083 RESID 614 (T): -1.842 0.114 0.733 0.770 0.355 0.771 RESID 615 (Y): 1.925 0.302 -0.545 2.135 2.410 0.852 RESID 616 (T): 0.174 -0.194 ----- -0.592 0.378 -1.034 RESID 617 (P): ----- -0.773 0.776 1.143 -0.424 ----- RESID 618 (G): 1.434 ----- 0.353 0.464 ----- 0.124 RESID 619 (S): -0.264 -0.193 1.966 -0.040 -0.235 0.083 RESID 620 (N): -0.872 -0.222 0.659 0.774 0.182 0.404 RESID 621 (G): 0.488 ----- 1.051 -0.327 ----- 0.189 RESID 622 (A): 2.065 -0.166 0.570 0.899 -0.756 -0.388 RESID 623 (A): -3.702 0.317 0.843 -0.411 0.347 -0.300 RESID 624 (G): 1.486 ----- -0.416 0.141 ----- -0.146 RESID 625 (T): -2.208 -0.067 -0.045 -0.331 0.066 -0.655 RESID 626 (I): 3.401 -0.391 -0.053 1.095 1.284 0.169 RESID 627 (R): -0.510 0.201 -0.295 -0.392 0.937 -0.073 RESID 628 (T): -0.379 -0.028 -0.176 1.966 0.331 0.181 RESID 629 (G): 3.031 ----- -1.206 -0.463 ----- 0.200 RESID 630 (A): -5.415 -0.417 ----- -1.572 -0.831 -0.253 RESID 631 (P): ----- -0.259 -0.322 0.541 -0.464 ----- RESID 632 (S): -3.877 -0.082 -0.463 -0.347 1.505 -0.219 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 95 Average Difference: 0.072 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 113 Average Difference: -0.029 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 95 Average Difference: -0.171 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 102 Average Difference: -0.098 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 88 Average Difference: -0.250 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 90 Average Difference: -0.187 +/- 0.518 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.374 0.935 RESID 531 (G): CA 45.176 45.176 45.492 -0.316 RESID 532 (T): N 113.802 113.802 115.240 -1.438 RESID 532 (T): HA 4.429 4.429 4.511 -0.082 RESID 532 (T): C 174.430 174.430 173.711 0.719 RESID 532 (T): CA 61.577 61.577 61.447 0.131 RESID 532 (T): CB 69.849 69.849 69.505 0.344 RESID 532 (T): H 8.140 8.140 7.819 0.321 RESID 533 (T): N 115.407 115.407 112.700 2.707 RESID 533 (T): HA 4.350 4.350 3.905 0.445 RESID 533 (T): C 173.831 173.831 173.651 0.180 RESID 533 (T): CA 60.266 60.266 63.681 -3.415 RESID 533 (T): CB 69.788 69.788 68.529 1.259 RESID 533 (T): H 8.019 8.019 8.061 -0.042 RESID 534 (N): N 121.822 121.822 121.732 0.090 RESID 534 (N): HA 4.836 4.836 4.769 0.067 RESID 534 (N): C 174.057 174.057 174.270 -0.213 RESID 534 (N): CA 52.686 52.686 53.200 -0.514 RESID 534 (N): CB 39.156 39.156 38.919 0.237 RESID 534 (N): H 8.863 8.863 8.675 0.188 RESID 535 (K): N 119.369 119.369 119.777 -0.408 RESID 535 (K): HA 5.185 5.185 5.147 0.038 RESID 535 (K): C 175.924 175.924 175.018 0.906 RESID 535 (K): CA 54.531 54.531 55.003 -0.472 RESID 535 (K): CB 36.016 36.016 36.996 -0.980 RESID 535 (K): H 8.347 8.347 8.393 -0.046 RESID 536 (V): N 123.112 123.112 120.903 2.209 RESID 536 (V): HA 4.573 4.573 4.384 0.189 RESID 536 (V): C 174.602 174.602 175.112 -0.510 RESID 536 (V): CA 61.145 61.145 60.724 0.421 RESID 536 (V): CB 34.773 34.773 32.865 1.908 RESID 536 (V): H 8.828 8.828 8.920 -0.092 RESID 537 (T): N 125.255 125.255 124.058 1.197 RESID 537 (T): HA 5.396 5.396 5.320 0.076 RESID 537 (T): C 173.129 173.129 173.861 -0.732 RESID 537 (T): CA 61.611 61.611 62.107 -0.496 RESID 537 (T): CB 70.113 70.113 70.058 0.055 RESID 537 (T): H 8.914 8.914 8.164 0.750 RESID 538 (V): N 126.696 126.696 126.222 0.474 RESID 538 (V): HA 4.534 4.534 4.789 -0.255 RESID 538 (V): C 175.565 175.565 174.519 1.046 RESID 538 (V): CA 60.879 60.879 60.572 0.308 RESID 538 (V): CB 35.179 35.179 34.554 0.625 RESID 538 (V): H 8.585 8.585 8.820 -0.235 RESID 539 (Y): N 124.488 124.488 126.792 -2.304 RESID 539 (Y): HA 5.258 5.258 5.241 0.017 RESID 539 (Y): C 174.309 174.309 174.737 -0.428 RESID 539 (Y): CA 57.266 57.266 57.300 -0.034 RESID 539 (Y): CB 40.410 40.410 41.366 -0.956 RESID 539 (Y): H 9.111 9.111 9.198 -0.087 RESID 540 (Y): N 125.848 125.848 124.234 1.614 RESID 540 (Y): HA 5.026 5.026 5.106 -0.080 RESID 540 (Y): C 173.346 173.346 173.548 -0.202 RESID 540 (Y): CA 56.602 56.602 54.947 1.655 RESID 540 (Y): CB 42.958 42.958 42.775 0.183 RESID 540 (Y): H 9.580 9.580 9.079 0.501 RESID 541 (K): N 131.489 131.489 127.026 4.463 RESID 541 (K): HA 3.452 3.452 3.687 -0.235 RESID 541 (K): C 172.904 172.904 174.596 -1.692 RESID 541 (K): CA 55.715 55.715 54.880 0.835 RESID 541 (K): CB 33.097 33.097 32.909 0.188 RESID 541 (K): H 8.406 8.406 8.271 0.135 RESID 542 (K): N 125.132 125.132 127.874 -2.742 RESID 542 (K): HA 3.938 3.938 3.826 0.112 RESID 542 (K): C 180.078 180.078 176.155 3.923 RESID 542 (K): CA 52.436 52.436 56.123 -3.687 RESID 542 (K): CB 31.605 31.605 32.251 -0.645 RESID 542 (K): H 7.515 7.515 7.717 -0.202 RESID 543 (G): N 112.724 112.724 113.128 -0.404 RESID 543 (G): C 174.151 174.151 173.218 0.933 RESID 543 (G): CA 46.290 46.290 45.054 1.236 RESID 543 (G): H 7.629 7.629 7.856 -0.227 RESID 544 (F): N 121.583 121.583 120.854 0.729 RESID 544 (F): HA 4.722 4.722 4.859 -0.137 RESID 544 (F): C 175.876 175.876 175.751 0.125 RESID 544 (F): CA 57.110 57.110 58.725 -1.615 RESID 544 (F): CB 38.391 38.391 41.921 -3.530 RESID 544 (F): H 8.557 8.557 8.855 -0.298 RESID 545 (N): N 117.559 117.559 114.757 2.802 RESID 545 (N): HA 4.464 4.464 4.716 -0.252 RESID 545 (N): C 176.289 176.289 175.013 1.276 RESID 545 (N): CA 56.420 56.420 53.447 2.973 RESID 545 (N): CB 39.263 39.263 38.872 0.391 RESID 545 (N): H 8.561 8.561 8.846 -0.285 RESID 546 (S): N 112.901 112.901 114.737 -1.836 RESID 546 (S): HA 4.862 4.862 4.746 0.116 RESID 546 (S): CA 53.586 53.586 57.799 -4.213 RESID 546 (S): CB 63.708 63.708 64.008 -0.300 RESID 547 (P): HA 4.593 4.593 4.764 -0.171 RESID 547 (P): C 175.806 175.806 175.559 0.247 RESID 547 (P): CA 62.521 62.521 62.394 0.127 RESID 547 (P): CB 32.663 32.663 32.326 0.337 RESID 548 (Y): N 122.230 122.230 119.760 2.470 RESID 548 (Y): HA 4.877 4.877 4.548 0.329 RESID 548 (Y): C 174.660 174.660 174.564 0.096 RESID 548 (Y): CA 56.660 56.660 57.931 -1.271 RESID 548 (Y): CB 40.462 40.462 42.655 -2.193 RESID 548 (Y): H 9.141 9.141 8.688 0.453 RESID 549 (I): N 118.425 118.425 118.664 -0.239 RESID 549 (I): HA 5.072 5.072 4.760 0.312 RESID 549 (I): C 171.422 171.422 173.274 -1.852 RESID 549 (I): CA 58.429 58.429 59.126 -0.697 RESID 549 (I): CB 41.756 41.756 41.876 -0.120 RESID 550 (H): N 133.248 133.248 127.009 6.239 RESID 550 (H): HA 5.363 5.363 4.655 0.708 RESID 550 (H): C 174.988 174.988 173.125 1.863 RESID 550 (H): CA 53.915 53.915 54.010 -0.095 RESID 550 (H): CB 34.774 34.774 32.488 2.286 RESID 550 (H): H 8.956 8.956 8.312 0.644 RESID 551 (Y): N 121.831 121.831 123.066 -1.235 RESID 551 (Y): HA 6.183 6.183 5.350 0.833 RESID 551 (Y): C 173.934 173.934 173.509 0.425 RESID 551 (Y): CA 56.668 56.668 55.015 1.653 RESID 551 (Y): CB 42.718 42.718 41.398 1.320 RESID 551 (Y): H 8.204 8.204 7.903 0.301 RESID 552 (R): N 115.619 115.619 119.870 -4.251 RESID 552 (R): HA 4.762 4.762 4.765 -0.003 RESID 552 (R): CA 52.480 52.480 52.396 0.084 RESID 552 (R): CB 32.038 32.038 33.389 -1.351 RESID 552 (R): H 8.674 8.674 9.060 -0.386 RESID 553 (P): HA 4.556 4.556 4.546 0.010 RESID 553 (P): C 176.736 176.736 177.284 -0.548 RESID 553 (P): CA 62.352 62.352 62.121 0.231 RESID 553 (P): CB 31.880 31.880 32.933 -1.053 RESID 554 (A): N 125.908 125.908 123.799 2.109 RESID 554 (A): HA 4.022 4.022 3.899 0.123 RESID 554 (A): C 179.217 179.217 179.163 0.054 RESID 554 (A): CA 54.085 54.085 54.543 -0.458 RESID 554 (A): CB 18.232 18.232 18.474 -0.242 RESID 554 (A): H 8.293 8.293 8.253 0.040 RESID 555 (G): N 111.766 111.766 104.518 7.248 RESID 555 (G): C 174.796 174.796 175.547 -0.751 RESID 555 (G): CA 45.641 45.641 45.043 0.598 RESID 555 (G): H 8.602 8.602 8.073 0.529 RESID 556 (G): N 109.512 109.512 108.973 0.539 RESID 556 (G): C 173.368 173.368 174.245 -0.877 RESID 556 (G): CA 44.206 44.206 44.612 -0.406 RESID 556 (G): H 8.494 8.494 8.362 0.132 RESID 557 (S): N 117.962 117.962 115.959 2.003 RESID 557 (S): HA 4.690 4.690 4.665 0.025 RESID 557 (S): C 173.656 173.656 173.381 0.275 RESID 557 (S): CA 57.492 57.492 57.051 0.441 RESID 557 (S): CB 64.803 64.803 65.302 -0.498 RESID 557 (S): H 8.681 8.681 7.343 1.339 RESID 558 (W): N 123.928 123.928 123.745 0.183 RESID 558 (W): HA 4.452 4.452 4.807 -0.355 RESID 558 (W): C 178.891 178.891 176.578 2.313 RESID 558 (W): CA 58.074 58.074 56.235 1.839 RESID 558 (W): CB 30.706 30.706 30.408 0.298 RESID 558 (W): H 8.392 8.392 8.484 -0.092 RESID 559 (T): N 111.067 111.067 119.804 -8.737 RESID 559 (T): HA 4.037 4.037 4.172 -0.135 RESID 559 (T): C 174.782 174.782 174.855 -0.073 RESID 559 (T): CA 61.321 61.321 63.858 -2.537 RESID 559 (T): CB 70.561 70.561 69.829 0.732 RESID 559 (T): H 7.953 7.953 8.279 -0.326 RESID 560 (A): N 123.046 123.046 123.632 -0.586 RESID 560 (A): HA 4.451 4.451 4.102 0.349 RESID 560 (A): C 178.493 178.493 176.783 1.710 RESID 560 (A): CA 51.914 51.914 52.578 -0.664 RESID 560 (A): CB 17.999 17.999 18.718 -0.719 RESID 560 (A): H 8.437 8.437 8.354 0.083 RESID 561 (A): N 129.644 129.644 127.755 1.889 RESID 561 (A): HA 3.941 3.941 4.006 -0.065 RESID 561 (A): CA 51.756 51.756 49.675 2.081 RESID 561 (A): CB 16.150 16.150 18.448 -2.298 RESID 561 (A): H 8.828 8.828 8.134 0.694 RESID 562 (P): HA 3.898 3.898 4.299 -0.401 RESID 562 (P): C 173.280 173.280 176.915 -3.635 RESID 562 (P): CA 63.439 63.439 62.066 1.373 RESID 562 (P): CB 33.511 33.511 33.454 0.057 RESID 563 (G): N 112.224 112.224 110.252 1.972 RESID 563 (G): C 173.977 173.977 174.111 -0.134 RESID 563 (G): CA 43.949 43.949 46.164 -2.216 RESID 563 (G): H 8.763 8.763 7.927 0.836 RESID 564 (V): N 123.427 123.427 118.523 4.904 RESID 564 (V): HA 4.401 4.401 4.463 -0.062 RESID 564 (V): C 174.734 174.734 174.517 0.217 RESID 564 (V): CA 60.888 60.888 60.528 0.360 RESID 564 (V): CB 34.901 34.901 36.059 -1.158 RESID 565 (K): N 128.212 128.212 121.706 6.506 RESID 565 (K): HA 3.109 3.109 3.741 -0.632 RESID 565 (K): C 176.437 176.437 176.197 0.240 RESID 565 (K): CA 57.187 57.187 55.228 1.959 RESID 565 (K): CB 32.414 32.414 31.520 0.894 RESID 565 (K): H 8.486 8.486 8.205 0.281 RESID 566 (M): N 124.964 124.964 123.326 1.638 RESID 566 (M): HA 4.228 4.228 4.197 0.031 RESID 566 (M): C 175.652 175.652 176.038 -0.386 RESID 566 (M): CA 56.485 56.485 57.125 -0.640 RESID 566 (M): CB 35.011 35.011 32.649 2.362 RESID 566 (M): H 8.202 8.202 8.636 -0.434 RESID 567 (Q): N 121.561 121.561 124.780 -3.219 RESID 567 (Q): HA 4.437 4.437 4.417 0.020 RESID 567 (Q): C 175.809 175.809 175.536 0.273 RESID 567 (Q): CA 54.822 54.822 55.117 -0.296 RESID 567 (Q): CB 30.182 30.182 30.182 -0.000 RESID 567 (Q): H 8.489 8.489 8.252 0.237 RESID 568 (D): N 121.881 121.881 125.399 -3.518 RESID 568 (D): HA 4.783 4.783 4.363 0.420 RESID 568 (D): C 176.715 176.715 175.899 0.816 RESID 568 (D): CA 56.167 56.167 56.354 -0.187 RESID 568 (D): CB 40.239 40.239 41.625 -1.386 RESID 568 (D): H 8.780 8.780 8.735 0.045 RESID 569 (A): N 122.696 122.696 127.682 -4.986 RESID 569 (A): HA 4.352 4.352 4.379 -0.027 RESID 569 (A): C 175.165 175.165 176.955 -1.790 RESID 569 (A): CA 50.493 50.493 51.664 -1.171 RESID 569 (A): CB 21.735 21.735 20.786 0.949 RESID 569 (A): H 8.463 8.463 8.176 0.287 RESID 570 (E): N 120.083 120.083 118.606 1.477 RESID 570 (E): HA 4.351 4.351 4.478 -0.127 RESID 570 (E): C 174.683 174.683 176.738 -2.055 RESID 570 (E): CA 57.525 57.525 56.172 1.353 RESID 570 (E): CB 27.231 27.231 30.462 -3.231 RESID 570 (E): H 10.398 10.398 8.757 1.641 RESID 571 (I): N 119.363 119.363 120.302 -0.939 RESID 571 (I): HA 4.379 4.379 4.185 0.194 RESID 571 (I): C 174.913 174.913 176.287 -1.374 RESID 571 (I): CA 58.820 58.820 62.691 -3.871 RESID 571 (I): CB 39.586 39.586 37.961 1.625 RESID 571 (I): H 6.526 6.526 8.198 -1.672 RESID 572 (S): N 121.258 121.258 113.698 7.560 RESID 572 (S): HA 4.352 4.352 4.484 -0.132 RESID 572 (S): C 175.617 175.617 174.367 1.250 RESID 572 (S): CA 60.125 60.125 58.893 1.232 RESID 572 (S): CB 63.063 63.063 63.093 -0.030 RESID 572 (S): H 8.618 8.618 8.234 0.384 RESID 573 (G): N 111.836 111.836 111.617 0.219 RESID 573 (G): C 173.828 173.828 173.287 0.541 RESID 573 (G): CA 44.855 44.855 45.107 -0.252 RESID 573 (G): H 8.691 8.691 8.782 -0.091 RESID 574 (Y): N 116.297 116.297 120.722 -4.425 RESID 574 (Y): HA 5.761 5.761 4.773 0.988 RESID 574 (Y): C 175.520 175.520 174.260 1.260 RESID 574 (Y): CA 56.519 56.519 57.299 -0.780 RESID 574 (Y): CB 41.917 41.917 40.865 1.052 RESID 574 (Y): H 7.854 7.854 7.520 0.334 RESID 575 (A): N 126.117 126.117 123.658 2.459 RESID 575 (A): HA 5.407 5.407 4.737 0.670 RESID 575 (A): C 176.096 176.096 174.929 1.167 RESID 575 (A): CA 50.372 50.372 51.228 -0.856 RESID 575 (A): CB 24.366 24.366 21.294 3.071 RESID 576 (K): HA 5.710 5.710 5.294 0.416 RESID 576 (K): C 173.794 173.794 174.654 -0.860 RESID 576 (K): CA 55.390 55.390 55.120 0.270 RESID 576 (K): CB 36.941 36.941 36.510 0.431 RESID 577 (I): N 120.000 120.000 121.040 -1.040 RESID 577 (I): HA 4.445 4.445 4.661 -0.216 RESID 577 (I): C 171.242 171.242 173.477 -2.235 RESID 577 (I): CA 60.380 60.380 59.191 1.189 RESID 577 (I): CB 42.316 42.316 41.964 0.352 RESID 577 (I): H 8.041 8.041 8.746 -0.705 RESID 578 (T): N 122.357 122.357 122.492 -0.135 RESID 578 (T): HA 5.344 5.344 5.343 0.001 RESID 578 (T): C 173.601 173.601 173.729 -0.128 RESID 578 (T): CA 61.849 61.849 60.881 0.968 RESID 578 (T): CB 70.593 70.593 70.937 -0.344 RESID 578 (T): H 8.043 8.043 8.318 -0.275 RESID 579 (V): N 126.489 126.489 123.952 2.537 RESID 579 (V): HA 4.140 4.140 4.214 -0.074 RESID 579 (V): C 174.015 174.015 174.242 -0.227 RESID 579 (V): CA 60.252 60.252 59.757 0.495 RESID 579 (V): CB 35.153 35.153 33.685 1.468 RESID 579 (V): H 9.349 9.349 8.451 0.898 RESID 580 (D): N 126.891 126.891 128.589 -1.698 RESID 580 (D): HA 4.867 4.867 5.163 -0.296 RESID 580 (D): C 176.752 176.752 176.102 0.650 RESID 580 (D): CA 53.526 53.526 53.427 0.099 RESID 580 (D): CB 41.816 41.816 42.297 -0.481 RESID 580 (D): H 8.616 8.616 8.538 0.078 RESID 581 (I): N 118.893 118.893 118.134 0.759 RESID 581 (I): HA 4.588 4.588 4.569 0.019 RESID 581 (I): C 176.717 176.717 177.460 -0.743 RESID 581 (I): CA 60.101 60.101 60.921 -0.820 RESID 581 (I): CB 38.055 38.055 40.398 -2.343 RESID 581 (I): H 8.627 8.627 8.640 -0.013 RESID 582 (G): N 114.728 114.728 110.388 4.340 RESID 582 (G): C 174.442 174.442 175.087 -0.645 RESID 582 (G): CA 47.605 47.605 46.935 0.670 RESID 582 (G): H 9.075 9.075 8.066 1.009 RESID 583 (S): N 120.404 120.404 117.687 2.717 RESID 583 (S): HA 4.549 4.549 4.571 -0.022 RESID 583 (S): C 175.149 175.149 174.163 0.986 RESID 583 (S): CA 58.133 58.133 57.995 0.138 RESID 583 (S): CB 63.647 63.647 65.308 -1.661 RESID 583 (S): H 8.812 8.812 8.144 0.668 RESID 584 (A): N 125.527 125.527 124.878 0.649 RESID 584 (A): HA 4.417 4.417 4.222 0.195 RESID 584 (A): C 175.867 175.867 177.393 -1.526 RESID 584 (A): CA 52.367 52.367 53.208 -0.841 RESID 584 (A): CB 20.064 20.064 19.431 0.633 RESID 584 (A): H 7.820 7.820 7.600 0.220 RESID 585 (S): N 109.786 109.786 114.527 -4.741 RESID 585 (S): HA 4.564 4.564 4.508 0.056 RESID 585 (S): C 173.978 173.978 173.635 0.343 RESID 585 (S): CA 58.220 58.220 58.644 -0.424 RESID 585 (S): CB 64.962 64.962 64.445 0.517 RESID 585 (S): H 8.785 8.785 8.443 0.342 RESID 586 (Q): N 116.690 116.690 120.010 -3.320 RESID 586 (Q): HA 5.148 5.148 4.870 0.278 RESID 586 (Q): C 172.923 172.923 173.088 -0.165 RESID 586 (Q): CA 53.996 53.996 55.479 -1.483 RESID 586 (Q): CB 34.540 34.540 33.081 1.459 RESID 586 (Q): H 7.144 7.144 7.568 -0.424 RESID 587 (L): N 123.011 123.011 123.207 -0.196 RESID 587 (L): HA 4.668 4.668 4.992 -0.324 RESID 587 (L): C 173.426 173.426 174.233 -0.807 RESID 587 (L): CA 53.378 53.378 54.289 -0.911 RESID 587 (L): CB 47.658 47.658 46.608 1.050 RESID 587 (L): H 9.226 9.226 9.175 0.051 RESID 588 (E): N 129.185 129.185 124.154 5.031 RESID 588 (E): HA 5.309 5.309 4.946 0.363 RESID 588 (E): C 175.409 175.409 174.610 0.799 RESID 588 (E): CA 54.650 54.650 54.153 0.498 RESID 588 (E): CB 32.048 32.048 31.917 0.131 RESID 588 (E): H 8.830 8.830 9.095 -0.265 RESID 589 (A): N 126.011 126.011 124.585 1.426 RESID 589 (A): HA 5.903 5.903 4.965 0.938 RESID 589 (A): C 174.861 174.861 175.509 -0.648 RESID 589 (A): CA 51.147 51.147 51.099 0.048 RESID 589 (A): CB 24.857 24.857 22.431 2.426 RESID 589 (A): H 9.748 9.748 8.523 1.225 RESID 590 (A): N 120.783 120.783 124.731 -3.948 RESID 590 (A): HA 4.817 4.817 4.457 0.360 RESID 590 (A): C 174.731 174.731 174.967 -0.236 RESID 590 (A): CA 51.128 51.128 49.478 1.650 RESID 590 (A): CB 23.100 23.100 21.541 1.559 RESID 590 (A): H 9.392 9.392 8.938 0.454 RESID 591 (F): N 116.572 116.572 117.308 -0.736 RESID 591 (F): HA 6.007 6.007 4.720 1.287 RESID 591 (F): C 175.059 175.059 174.054 1.005 RESID 591 (F): CA 56.456 56.456 53.963 2.493 RESID 591 (F): CB 43.323 43.323 40.905 2.418 RESID 591 (F): H 8.394 8.394 7.905 0.489 RESID 592 (N): N 116.166 116.166 119.658 -3.492 RESID 592 (N): HA 5.164 5.164 5.255 -0.091 RESID 592 (N): C 172.073 172.073 175.067 -2.994 RESID 592 (N): CA 53.727 53.727 51.727 2.000 RESID 592 (N): CB 41.232 41.232 41.201 0.031 RESID 592 (N): H 9.117 9.117 8.592 0.525 RESID 593 (D): N 118.039 118.039 121.585 -3.546 RESID 593 (D): HA 4.219 4.219 4.492 -0.273 RESID 593 (D): C 177.248 177.248 176.982 0.266 RESID 593 (D): CA 52.251 52.251 55.229 -2.978 RESID 593 (D): CB 40.722 40.722 41.292 -0.570 RESID 593 (D): H 7.558 7.558 8.472 -0.914 RESID 594 (G): N 110.622 110.622 107.669 2.953 RESID 594 (G): C 173.126 173.126 173.845 -0.719 RESID 594 (G): CA 45.529 45.529 45.272 0.257 RESID 594 (G): H 8.742 8.742 8.485 0.257 RESID 595 (N): N 120.863 120.863 117.526 3.337 RESID 595 (N): HA 4.757 4.757 4.829 -0.072 RESID 595 (N): C 174.434 174.434 174.823 -0.389 RESID 595 (N): CA 52.167 52.167 54.217 -2.050 RESID 595 (N): CB 39.388 39.388 40.066 -0.678 RESID 595 (N): H 8.424 8.424 8.314 0.110 RESID 596 (N): N 113.308 113.308 115.245 -1.937 RESID 596 (N): HA 4.230 4.230 4.698 -0.468 RESID 596 (N): C 173.796 173.796 174.238 -0.442 RESID 596 (N): CA 54.425 54.425 54.320 0.105 RESID 596 (N): CB 38.153 38.153 39.880 -1.727 RESID 596 (N): H 8.744 8.744 8.516 0.228 RESID 597 (N): N 118.418 118.418 121.586 -3.168 RESID 597 (N): HA 5.118 5.118 4.607 0.511 RESID 597 (N): C 173.474 173.474 174.031 -0.557 RESID 597 (N): CA 53.138 53.138 54.379 -1.241 RESID 597 (N): CB 38.622 38.622 37.866 0.756 RESID 597 (N): H 8.032 8.032 8.230 -0.198 RESID 598 (W): N 120.990 120.990 124.403 -3.413 RESID 598 (W): HA 4.856 4.856 5.346 -0.490 RESID 598 (W): C 176.220 176.220 176.125 0.095 RESID 598 (W): CA 57.233 57.233 56.071 1.162 RESID 598 (W): CB 32.219 32.219 32.397 -0.178 RESID 598 (W): H 8.842 8.842 8.390 0.452 RESID 599 (D): N 122.210 122.210 121.489 0.721 RESID 599 (D): HA 5.247 5.247 5.065 0.182 RESID 599 (D): CA 53.246 53.246 54.113 -0.867 RESID 599 (D): CB 41.898 41.898 42.318 -0.420 RESID 599 (D): H 9.831 9.831 8.669 1.162 RESID 600 (S): N 117.252 117.252 116.681 0.571 RESID 600 (S): HA 5.141 5.141 3.884 1.257 RESID 600 (S): CA 55.907 55.907 60.428 -4.521 RESID 600 (S): H 9.328 9.328 8.575 0.753 RESID 601 (N): N 123.197 123.197 117.209 5.988 RESID 601 (N): HA 4.429 4.429 4.710 -0.281 RESID 601 (N): C 176.895 176.895 174.168 2.727 RESID 601 (N): CA 53.093 53.093 54.524 -1.431 RESID 601 (N): CB 39.150 39.150 38.517 0.633 RESID 601 (N): H 8.715 8.715 8.604 0.111 RESID 602 (N): N 116.099 116.099 114.533 1.566 RESID 602 (N): HA 4.444 4.444 4.651 -0.207 RESID 602 (N): C 176.304 176.304 173.860 2.444 RESID 602 (N): CA 54.465 54.465 54.281 0.184 RESID 602 (N): CB 37.277 37.277 38.806 -1.529 RESID 602 (N): H 9.184 9.184 8.331 0.853 RESID 603 (T): N 110.445 110.445 113.559 -3.114 RESID 603 (T): HA 3.835 3.835 4.370 -0.535 RESID 603 (T): C 173.186 173.186 172.331 0.855 RESID 603 (T): CA 65.006 65.006 62.683 2.323 RESID 603 (T): CB 69.653 69.653 69.051 0.602 RESID 603 (T): H 7.829 7.829 7.753 0.076 RESID 604 (K): N 121.909 121.909 121.110 0.799 RESID 604 (K): HA 4.137 4.137 4.489 -0.352 RESID 604 (K): C 177.262 177.262 175.624 1.638 RESID 604 (K): CA 57.767 57.767 55.791 1.976 RESID 604 (K): CB 32.376 32.376 32.796 -0.420 RESID 604 (K): H 7.714 7.714 7.875 -0.161 RESID 605 (N): N 108.823 108.823 117.981 -9.158 RESID 605 (N): HA 3.940 3.940 4.151 -0.211 RESID 605 (N): C 171.742 171.742 174.897 -3.155 RESID 605 (N): CA 54.159 54.159 53.480 0.679 RESID 605 (N): CB 39.027 39.027 38.697 0.330 RESID 605 (N): H 8.274 8.274 8.069 0.205 RESID 606 (Y): N 117.628 117.628 117.066 0.562 RESID 606 (Y): HA 4.827 4.827 4.496 0.331 RESID 606 (Y): C 174.468 174.468 174.597 -0.129 RESID 606 (Y): CA 57.569 57.569 57.163 0.406 RESID 606 (Y): CB 41.555 41.555 40.072 1.483 RESID 606 (Y): H 9.055 9.055 8.202 0.853 RESID 607 (L): N 121.811 121.811 120.352 1.459 RESID 607 (L): HA 5.303 5.303 4.419 0.884 RESID 607 (L): C 175.673 175.673 175.245 0.428 RESID 607 (L): CA 53.244 53.244 54.217 -0.973 RESID 607 (L): CB 43.971 43.971 43.506 0.465 RESID 607 (L): H 7.983 7.983 8.007 -0.024 RESID 608 (F): N 121.390 121.390 122.622 -1.232 RESID 608 (F): HA 4.827 4.827 4.924 -0.097 RESID 608 (F): C 175.786 175.786 173.851 1.935 RESID 608 (F): CA 56.851 56.851 57.042 -0.191 RESID 608 (F): CB 42.563 42.563 43.317 -0.754 RESID 608 (F): H 9.240 9.240 8.848 0.392 RESID 609 (S): N 117.589 117.589 114.973 2.616 RESID 609 (S): HA 4.979 4.979 4.895 0.084 RESID 609 (S): C 173.269 173.269 174.230 -0.961 RESID 609 (S): CA 57.811 57.811 56.423 1.388 RESID 609 (S): CB 64.856 64.856 64.981 -0.125 RESID 609 (S): H 8.948 8.948 8.550 0.398 RESID 610 (T): N 112.845 112.845 114.072 -1.227 RESID 610 (T): HA 3.871 3.871 4.060 -0.189 RESID 610 (T): C 174.439 174.439 175.076 -0.637 RESID 610 (T): CA 64.353 64.353 63.574 0.779 RESID 610 (T): CB 69.421 69.421 69.122 0.299 RESID 611 (G): N 112.157 112.157 112.009 0.148 RESID 611 (G): C 174.430 174.430 172.721 1.709 RESID 611 (G): CA 43.866 43.866 44.712 -0.846 RESID 611 (G): H 8.468 8.468 8.012 0.456 RESID 612 (T): N 120.992 120.992 119.417 1.575 RESID 612 (T): HA 5.483 5.483 5.166 0.317 RESID 612 (T): C 174.819 174.819 173.569 1.250 RESID 612 (T): CA 62.563 62.563 61.405 1.158 RESID 612 (T): CB 70.093 70.093 71.125 -1.032 RESID 612 (T): H 8.736 8.736 8.237 0.499 RESID 613 (S): N 122.602 122.602 121.654 0.948 RESID 613 (S): HA 5.489 5.489 4.911 0.578 RESID 613 (S): C 172.064 172.064 172.992 -0.928 RESID 613 (S): CA 58.813 58.813 57.090 1.724 RESID 613 (S): CB 67.694 67.694 66.316 1.378 RESID 613 (S): H 9.051 9.051 9.234 -0.183 RESID 614 (T): N 117.759 117.759 117.860 -0.101 RESID 614 (T): HA 5.256 5.256 5.150 0.106 RESID 614 (T): C 173.632 173.632 173.020 0.612 RESID 614 (T): CA 62.724 62.724 62.358 0.366 RESID 614 (T): CB 70.908 70.908 71.005 -0.097 RESID 614 (T): H 9.523 9.523 8.739 0.784 RESID 615 (Y): N 131.519 131.519 129.441 2.078 RESID 615 (Y): HA 5.213 5.213 5.171 0.042 RESID 615 (Y): C 172.999 172.999 173.546 -0.547 RESID 615 (Y): CA 57.163 57.163 55.160 2.003 RESID 615 (Y): CB 41.569 41.569 39.651 1.918 RESID 615 (Y): H 10.029 10.029 9.448 0.581 RESID 616 (T): N 124.674 124.674 123.864 0.810 RESID 616 (T): HA 4.370 4.370 4.526 -0.156 RESID 616 (T): CA 58.725 58.725 59.389 -0.664 RESID 616 (T): CB 70.070 70.070 69.832 0.238 RESID 616 (T): H 8.027 8.027 9.169 -1.142 RESID 617 (P): HA 4.092 4.092 4.809 -0.717 RESID 617 (P): C 177.011 177.011 176.716 0.295 RESID 617 (P): CA 62.887 62.887 62.241 0.646 RESID 617 (P): CB 32.324 32.324 32.935 -0.611 RESID 618 (G): N 108.881 108.881 106.954 1.927 RESID 618 (G): C 173.673 173.673 174.626 -0.953 RESID 618 (G): CA 43.996 43.996 44.263 -0.267 RESID 618 (G): H 8.261 8.261 8.190 0.071 RESID 619 (S): N 114.743 114.743 113.687 1.056 RESID 619 (S): HA 4.537 4.537 4.557 -0.020 RESID 619 (S): C 175.706 175.706 174.285 1.421 RESID 619 (S): CA 57.617 57.617 58.665 -1.048 RESID 619 (S): CB 64.294 64.294 63.760 0.534 RESID 619 (S): H 8.380 8.380 8.372 0.008 RESID 620 (N): N 121.360 121.360 120.667 0.693 RESID 620 (N): HA 4.412 4.412 5.003 -0.591 RESID 620 (N): C 175.289 175.289 175.908 -0.619 RESID 620 (N): CA 54.353 54.353 52.372 1.981 RESID 620 (N): CB 37.733 37.733 39.470 -1.737 RESID 620 (N): H 9.296 9.296 7.788 1.508 RESID 621 (G): N 105.883 105.883 108.700 -2.817 RESID 621 (G): C 174.510 174.510 173.285 1.225 RESID 621 (G): CA 45.229 45.229 44.995 0.234 RESID 621 (G): H 8.528 8.528 8.548 -0.020 RESID 622 (A): N 123.803 123.803 123.676 0.127 RESID 622 (A): HA 4.416 4.416 4.686 -0.270 RESID 622 (A): C 176.820 176.820 176.616 0.204 RESID 622 (A): CA 51.851 51.851 50.441 1.410 RESID 622 (A): CB 19.804 19.804 20.269 -0.465 RESID 622 (A): H 7.486 7.486 7.531 -0.045 RESID 623 (A): N 123.284 123.284 127.589 -4.305 RESID 623 (A): HA 4.590 4.590 4.494 0.096 RESID 623 (A): C 178.770 178.770 177.901 0.869 RESID 623 (A): CA 52.627 52.627 53.124 -0.497 RESID 623 (A): CB 20.087 20.087 19.534 0.553 RESID 623 (A): H 8.397 8.397 8.647 -0.250 RESID 624 (G): N 108.970 108.970 110.537 -1.567 RESID 624 (G): C 173.156 173.156 173.784 -0.628 RESID 624 (G): CA 44.857 44.857 45.057 -0.200 RESID 624 (G): H 8.438 8.438 8.967 -0.529 RESID 625 (T): N 108.929 108.929 111.308 -2.379 RESID 625 (T): HA 4.603 4.603 4.619 -0.016 RESID 625 (T): C 172.765 172.765 172.723 0.042 RESID 625 (T): CA 60.350 60.350 60.946 -0.596 RESID 625 (T): CB 72.295 72.295 72.078 0.217 RESID 625 (T): H 7.833 7.833 8.485 -0.652 RESID 626 (I): N 123.623 123.623 119.494 4.129 RESID 626 (I): HA 4.817 4.817 5.328 -0.511 RESID 626 (I): C 175.596 175.596 175.315 0.281 RESID 626 (I): CA 61.049 61.049 59.915 1.134 RESID 626 (I): CB 41.178 41.178 40.006 1.172 RESID 626 (I): H 8.594 8.594 8.270 0.324 RESID 627 (R): N 127.431 127.431 127.786 -0.355 RESID 627 (R): HA 4.935 4.935 4.696 0.239 RESID 627 (R): C 175.183 175.183 175.474 -0.291 RESID 627 (R): CA 53.768 53.768 54.218 -0.450 RESID 627 (R): CB 33.776 33.776 33.067 0.709 RESID 627 (R): H 8.979 8.979 9.076 -0.097 RESID 628 (T): N 118.452 118.452 118.944 -0.492 RESID 628 (T): HA 4.410 4.410 4.231 0.179 RESID 628 (T): C 174.845 174.845 174.781 0.064 RESID 628 (T): CA 63.962 63.962 62.248 1.714 RESID 628 (T): CB 69.488 69.488 68.971 0.517 RESID 628 (T): H 8.697 8.697 8.411 0.286 RESID 629 (G): N 114.137 114.137 110.502 3.635 RESID 629 (G): C 171.903 171.903 172.526 -0.623 RESID 629 (G): CA 43.747 43.747 44.226 -0.479 RESID 629 (G): H 8.626 8.626 7.907 0.719 RESID 630 (A): N 120.627 120.627 125.021 -4.394 RESID 630 (A): HA 3.692 3.692 4.195 -0.503 RESID 630 (A): CA 49.428 49.428 50.770 -1.342 RESID 630 (A): CB 18.071 18.071 18.780 -0.709 RESID 630 (A): H 7.980 7.980 8.269 -0.289 RESID 631 (P): HA 4.125 4.125 4.236 -0.111 RESID 631 (P): C 175.721 175.721 176.670 -0.949 RESID 631 (P): CA 62.940 62.940 61.913 1.027 RESID 631 (P): CB 31.745 31.745 31.929 -0.184 RESID 632 (S): N 113.689 113.689 112.005 1.684 RESID 632 (S): HA 4.295 4.295 3.967 0.328 RESID 632 (S): C 173.816 173.816 173.671 0.145 RESID 632 (S): CA 57.689 57.689 59.207 -1.518 RESID 632 (S): CB 64.133 64.133 61.795 2.338 RESID 632 (S): H 7.969 7.969 8.540 -0.571 N HA C CA CB H RESID 532 (T): -1.438 -0.082 0.719 0.131 0.344 0.321 RESID 533 (T): 2.707 0.445 0.180 -3.415 1.259 -0.042 RESID 534 (N): 0.090 0.067 -0.213 -0.514 0.237 0.188 RESID 535 (K): -0.408 0.038 0.906 -0.472 -0.980 -0.046 RESID 536 (V): 2.209 0.189 -0.510 0.421 1.908 -0.092 RESID 537 (T): 1.197 0.076 -0.732 -0.496 0.055 0.750 RESID 538 (V): 0.474 -0.255 1.046 0.308 0.625 -0.235 RESID 539 (Y): -2.304 0.017 -0.428 -0.034 -0.956 -0.087 RESID 540 (Y): 1.614 -0.080 -0.202 1.655 0.183 0.501 RESID 541 (K): 4.463 -0.235 -1.692 0.835 0.188 0.135 RESID 542 (K): -2.742 0.112 3.923 -3.687 -0.645 -0.202 RESID 543 (G): -0.404 ----- 0.933 1.236 ----- -0.227 RESID 544 (F): 0.729 -0.137 0.125 -1.615 -3.530 -0.298 RESID 545 (N): 2.802 -0.252 1.276 2.973 0.391 -0.285 RESID 546 (S): -1.836 0.116 ----- -4.213 -0.300 ----- RESID 547 (P): ----- -0.171 0.247 0.127 0.337 ----- RESID 548 (Y): 2.470 0.329 0.096 -1.271 -2.193 0.453 RESID 549 (I): -0.239 0.312 -1.852 -0.697 -0.120 ----- RESID 550 (H): 6.239 0.708 1.863 -0.095 2.286 0.644 RESID 551 (Y): -1.235 0.833 0.425 1.653 1.320 0.301 RESID 552 (R): -4.251 -0.003 ----- 0.084 -1.351 -0.386 RESID 553 (P): ----- 0.010 -0.548 0.231 -1.053 ----- RESID 554 (A): 2.109 0.123 0.054 -0.458 -0.242 0.040 RESID 555 (G): 7.248 ----- -0.751 0.598 ----- 0.529 RESID 556 (G): 0.539 ----- -0.877 -0.406 ----- 0.132 RESID 557 (S): 2.003 0.025 0.275 0.441 -0.498 1.339 RESID 558 (W): 0.183 -0.355 2.313 1.839 0.298 -0.092 RESID 559 (T): -8.737 -0.135 -0.073 -2.537 0.732 -0.326 RESID 560 (A): -0.586 0.349 1.710 -0.664 -0.719 0.083 RESID 561 (A): 1.889 -0.065 ----- 2.081 -2.298 0.694 RESID 562 (P): ----- -0.401 -3.635 1.373 0.057 ----- RESID 563 (G): 1.972 ----- -0.134 -2.216 ----- 0.836 RESID 564 (V): 4.904 -0.062 0.217 0.360 -1.158 ----- RESID 565 (K): 6.506 -0.632 0.240 1.959 0.894 0.281 RESID 566 (M): 1.638 0.031 -0.386 -0.640 2.362 -0.434 RESID 567 (Q): -3.219 0.020 0.273 -0.296 -0.000 0.237 RESID 568 (D): -3.518 0.420 0.816 -0.187 -1.386 0.045 RESID 569 (A): -4.986 -0.027 -1.790 -1.171 0.949 0.287 RESID 570 (E): 1.477 -0.127 -2.055 1.353 -3.231 1.641 RESID 571 (I): -0.939 0.194 -1.374 -3.871 1.625 -1.672 RESID 572 (S): 7.560 -0.132 1.250 1.232 -0.030 0.384 RESID 573 (G): 0.219 ----- 0.541 -0.252 ----- -0.091 RESID 574 (Y): -4.425 0.988 1.260 -0.780 1.052 0.334 RESID 575 (A): 2.459 0.670 1.167 -0.856 3.071 ----- RESID 576 (K): ----- 0.416 -0.860 0.270 0.431 ----- RESID 577 (I): -1.040 -0.216 -2.235 1.189 0.352 -0.705 RESID 578 (T): -0.135 0.001 -0.128 0.968 -0.344 -0.275 RESID 579 (V): 2.537 -0.074 -0.227 0.495 1.468 0.898 RESID 580 (D): -1.698 -0.296 0.650 0.099 -0.481 0.078 RESID 581 (I): 0.759 0.019 -0.743 -0.820 -2.343 -0.013 RESID 582 (G): 4.340 ----- -0.645 0.670 ----- 1.009 RESID 583 (S): 2.717 -0.022 0.986 0.138 -1.661 0.668 RESID 584 (A): 0.649 0.195 -1.526 -0.841 0.633 0.220 RESID 585 (S): -4.741 0.056 0.343 -0.424 0.517 0.342 RESID 586 (Q): -3.320 0.278 -0.165 -1.483 1.459 -0.424 RESID 587 (L): -0.196 -0.324 -0.807 -0.911 1.050 0.051 RESID 588 (E): 5.031 0.363 0.799 0.498 0.131 -0.265 RESID 589 (A): 1.426 0.938 -0.648 0.048 2.426 1.225 RESID 590 (A): -3.948 0.360 -0.236 1.650 1.559 0.454 RESID 591 (F): -0.736 1.287 1.005 2.493 2.418 0.489 RESID 592 (N): -3.492 -0.091 -2.994 2.000 0.031 0.525 RESID 593 (D): -3.546 -0.273 0.266 -2.978 -0.570 -0.914 RESID 594 (G): 2.953 ----- -0.719 0.257 ----- 0.257 RESID 595 (N): 3.337 -0.072 -0.389 -2.050 -0.678 0.110 RESID 596 (N): -1.937 -0.468 -0.442 0.105 -1.727 0.228 RESID 597 (N): -3.168 0.511 -0.557 -1.241 0.756 -0.198 RESID 598 (W): -3.413 -0.490 0.095 1.162 -0.178 0.452 RESID 599 (D): 0.721 0.182 ----- -0.867 -0.420 1.162 RESID 600 (S): 0.571 1.257 ----- -4.521 ----- 0.753 RESID 601 (N): 5.988 -0.281 2.727 -1.431 0.633 0.111 RESID 602 (N): 1.566 -0.207 2.444 0.184 -1.529 0.853 RESID 603 (T): -3.114 -0.535 0.855 2.323 0.602 0.076 RESID 604 (K): 0.799 -0.352 1.638 1.976 -0.420 -0.161 RESID 605 (N): -9.158 -0.211 -3.155 0.679 0.330 0.205 RESID 606 (Y): 0.562 0.331 -0.129 0.406 1.483 0.853 RESID 607 (L): 1.459 0.884 0.428 -0.973 0.465 -0.024 RESID 608 (F): -1.232 -0.097 1.935 -0.191 -0.754 0.392 RESID 609 (S): 2.616 0.084 -0.961 1.388 -0.125 0.398 RESID 610 (T): -1.227 -0.189 -0.637 0.779 0.299 ----- RESID 611 (G): 0.148 ----- 1.709 -0.846 ----- 0.456 RESID 612 (T): 1.575 0.317 1.250 1.158 -1.032 0.499 RESID 613 (S): 0.948 0.578 -0.928 1.724 1.378 -0.183 RESID 614 (T): -0.101 0.106 0.612 0.366 -0.097 0.784 RESID 615 (Y): 2.078 0.042 -0.547 2.003 1.918 0.581 RESID 616 (T): 0.810 -0.156 ----- -0.664 0.238 -1.142 RESID 617 (P): ----- -0.717 0.295 0.646 -0.611 ----- RESID 618 (G): 1.927 ----- -0.953 -0.267 ----- 0.071 RESID 619 (S): 1.056 -0.020 1.421 -1.048 0.534 0.008 RESID 620 (N): 0.693 -0.591 -0.619 1.981 -1.737 1.508 RESID 621 (G): -2.817 ----- 1.225 0.234 ----- -0.020 RESID 622 (A): 0.127 -0.270 0.204 1.410 -0.465 -0.045 RESID 623 (A): -4.305 0.096 0.869 -0.497 0.553 -0.250 RESID 624 (G): -1.567 ----- -0.628 -0.200 ----- -0.529 RESID 625 (T): -2.379 -0.016 0.042 -0.596 0.217 -0.652 RESID 626 (I): 4.129 -0.511 0.281 1.134 1.172 0.324 RESID 627 (R): -0.355 0.239 -0.291 -0.450 0.709 -0.097 RESID 628 (T): -0.492 0.179 0.064 1.714 0.517 0.286 RESID 629 (G): 3.635 ----- -0.623 -0.479 ----- 0.719 RESID 630 (A): -4.394 -0.503 ----- -1.342 -0.709 -0.289 RESID 631 (P): ----- -0.111 -0.949 1.027 -0.184 ----- RESID 632 (S): 1.684 0.328 0.145 -1.518 2.338 -0.571 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 95 Average Difference: -0.198 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 113 Average Difference: -0.059 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 95 Average Difference: -0.043 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 102 Average Difference: 0.037 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 88 Average Difference: -0.114 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 90 Average Difference: -0.177 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.629 0.680 RESID 531 (G): CA 45.176 45.176 45.939 -0.763 RESID 532 (T): N 113.802 113.802 115.531 -1.729 RESID 532 (T): HA 4.429 4.429 4.492 -0.063 RESID 532 (T): C 174.430 174.430 172.902 1.528 RESID 532 (T): CA 61.577 61.577 60.614 0.963 RESID 532 (T): CB 69.849 69.849 70.964 -1.115 RESID 532 (T): H 8.140 8.140 7.848 0.292 RESID 533 (T): N 115.407 115.407 116.045 -0.638 RESID 533 (T): HA 4.350 4.350 4.493 -0.143 RESID 533 (T): C 173.831 173.831 173.073 0.758 RESID 533 (T): CA 60.266 60.266 61.791 -1.525 RESID 533 (T): CB 69.788 69.788 70.050 -0.262 RESID 533 (T): H 8.019 8.019 8.285 -0.266 RESID 534 (N): N 121.822 121.822 124.785 -2.963 RESID 534 (N): HA 4.836 4.836 5.074 -0.238 RESID 534 (N): C 174.057 174.057 174.029 0.028 RESID 534 (N): CA 52.686 52.686 51.861 0.825 RESID 534 (N): CB 39.156 39.156 41.398 -2.242 RESID 534 (N): H 8.863 8.863 8.589 0.274 RESID 535 (K): N 119.369 119.369 117.775 1.594 RESID 535 (K): HA 5.185 5.185 4.904 0.281 RESID 535 (K): C 175.924 175.924 175.011 0.913 RESID 535 (K): CA 54.531 54.531 55.293 -0.762 RESID 535 (K): CB 36.016 36.016 36.054 -0.038 RESID 535 (K): H 8.347 8.347 8.301 0.046 RESID 536 (V): N 123.112 123.112 121.227 1.885 RESID 536 (V): HA 4.573 4.573 4.485 0.088 RESID 536 (V): C 174.602 174.602 175.508 -0.906 RESID 536 (V): CA 61.145 61.145 60.245 0.900 RESID 536 (V): CB 34.773 34.773 32.142 2.631 RESID 536 (V): H 8.828 8.828 9.102 -0.274 RESID 537 (T): N 125.255 125.255 124.813 0.442 RESID 537 (T): HA 5.396 5.396 5.251 0.145 RESID 537 (T): C 173.129 173.129 173.805 -0.676 RESID 537 (T): CA 61.611 61.611 61.816 -0.205 RESID 537 (T): CB 70.113 70.113 69.750 0.363 RESID 537 (T): H 8.914 8.914 8.732 0.182 RESID 538 (V): N 126.696 126.696 126.915 -0.219 RESID 538 (V): HA 4.534 4.534 4.849 -0.315 RESID 538 (V): C 175.565 175.565 174.536 1.029 RESID 538 (V): CA 60.879 60.879 60.983 -0.104 RESID 538 (V): CB 35.179 35.179 34.438 0.741 RESID 538 (V): H 8.585 8.585 8.907 -0.322 RESID 539 (Y): N 124.488 124.488 127.460 -2.972 RESID 539 (Y): HA 5.258 5.258 5.201 0.057 RESID 539 (Y): C 174.309 174.309 174.769 -0.460 RESID 539 (Y): CA 57.266 57.266 57.086 0.180 RESID 539 (Y): CB 40.410 40.410 40.993 -0.584 RESID 539 (Y): H 9.111 9.111 9.072 0.039 RESID 540 (Y): N 125.848 125.848 125.177 0.671 RESID 540 (Y): HA 5.026 5.026 4.992 0.034 RESID 540 (Y): C 173.346 173.346 173.684 -0.338 RESID 540 (Y): CA 56.602 56.602 54.177 2.425 RESID 540 (Y): CB 42.958 42.958 42.048 0.910 RESID 540 (Y): H 9.580 9.580 8.694 0.886 RESID 541 (K): N 131.489 131.489 127.574 3.915 RESID 541 (K): HA 3.452 3.452 3.825 -0.373 RESID 541 (K): C 172.904 172.904 174.609 -1.705 RESID 541 (K): CA 55.715 55.715 54.828 0.887 RESID 541 (K): CB 33.097 33.097 32.876 0.221 RESID 541 (K): H 8.406 8.406 8.368 0.038 RESID 542 (K): N 125.132 125.132 125.854 -0.722 RESID 542 (K): HA 3.938 3.938 3.960 -0.022 RESID 542 (K): C 180.078 180.078 175.770 4.308 RESID 542 (K): CA 52.436 52.436 55.604 -3.168 RESID 542 (K): CB 31.605 31.605 33.148 -1.542 RESID 542 (K): H 7.515 7.515 7.345 0.170 RESID 543 (G): N 112.724 112.724 111.219 1.505 RESID 543 (G): C 174.151 174.151 173.152 0.999 RESID 543 (G): CA 46.290 46.290 44.526 1.764 RESID 543 (G): H 7.629 7.629 8.006 -0.377 RESID 544 (F): N 121.583 121.583 120.287 1.296 RESID 544 (F): HA 4.722 4.722 4.781 -0.059 RESID 544 (F): C 175.876 175.876 176.323 -0.447 RESID 544 (F): CA 57.110 57.110 57.188 -0.078 RESID 544 (F): CB 38.391 38.391 40.189 -1.798 RESID 544 (F): H 8.557 8.557 8.604 -0.047 RESID 545 (N): N 117.559 117.559 117.646 -0.087 RESID 545 (N): HA 4.464 4.464 4.820 -0.356 RESID 545 (N): C 176.289 176.289 173.938 2.351 RESID 545 (N): CA 56.420 56.420 53.764 2.656 RESID 545 (N): CB 39.263 39.263 38.690 0.573 RESID 545 (N): H 8.561 8.561 8.699 -0.138 RESID 546 (S): N 112.901 112.901 112.209 0.692 RESID 546 (S): HA 4.862 4.862 4.645 0.217 RESID 546 (S): CA 53.586 53.586 56.706 -3.120 RESID 546 (S): CB 63.708 63.708 63.069 0.639 RESID 547 (P): HA 4.593 4.593 4.499 0.094 RESID 547 (P): C 175.806 175.806 175.340 0.466 RESID 547 (P): CA 62.521 62.521 62.698 -0.177 RESID 547 (P): CB 32.663 32.663 32.439 0.224 RESID 548 (Y): N 122.230 122.230 120.133 2.097 RESID 548 (Y): HA 4.877 4.877 4.644 0.233 RESID 548 (Y): C 174.660 174.660 174.147 0.513 RESID 548 (Y): CA 56.660 56.660 57.378 -0.718 RESID 548 (Y): CB 40.462 40.462 43.171 -2.709 RESID 548 (Y): H 9.141 9.141 7.884 1.257 RESID 549 (I): N 118.425 118.425 120.593 -2.168 RESID 549 (I): HA 5.072 5.072 4.957 0.115 RESID 549 (I): C 171.422 171.422 173.177 -1.755 RESID 549 (I): CA 58.429 58.429 58.897 -0.468 RESID 549 (I): CB 41.756 41.756 42.139 -0.383 RESID 550 (H): N 133.248 133.248 126.836 6.412 RESID 550 (H): HA 5.363 5.363 4.727 0.636 RESID 550 (H): C 174.988 174.988 173.248 1.740 RESID 550 (H): CA 53.915 53.915 54.150 -0.235 RESID 550 (H): CB 34.774 34.774 32.606 2.168 RESID 550 (H): H 8.956 8.956 8.333 0.623 RESID 551 (Y): N 121.831 121.831 122.587 -0.756 RESID 551 (Y): HA 6.183 6.183 5.507 0.676 RESID 551 (Y): C 173.934 173.934 173.354 0.580 RESID 551 (Y): CA 56.668 56.668 55.025 1.643 RESID 551 (Y): CB 42.718 42.718 41.408 1.310 RESID 551 (Y): H 8.204 8.204 8.129 0.075 RESID 552 (R): N 115.619 115.619 118.205 -2.586 RESID 552 (R): HA 4.762 4.762 4.825 -0.063 RESID 552 (R): CA 52.480 52.480 52.413 0.067 RESID 552 (R): CB 32.038 32.038 33.063 -1.025 RESID 552 (R): H 8.674 8.674 8.973 -0.299 RESID 553 (P): HA 4.556 4.556 4.411 0.145 RESID 553 (P): C 176.736 176.736 176.115 0.621 RESID 553 (P): CA 62.352 62.352 62.486 -0.134 RESID 553 (P): CB 31.880 31.880 31.968 -0.088 RESID 554 (A): N 125.908 125.908 125.791 0.117 RESID 554 (A): HA 4.022 4.022 3.843 0.179 RESID 554 (A): C 179.217 179.217 177.588 1.629 RESID 554 (A): CA 54.085 54.085 52.737 1.348 RESID 554 (A): CB 18.232 18.232 16.746 1.486 RESID 554 (A): H 8.293 8.293 8.285 0.008 RESID 555 (G): N 111.766 111.766 108.955 2.811 RESID 555 (G): C 174.796 174.796 174.010 0.786 RESID 555 (G): CA 45.641 45.641 45.637 0.004 RESID 555 (G): H 8.602 8.602 8.244 0.358 RESID 556 (G): N 109.512 109.512 109.002 0.510 RESID 556 (G): C 173.368 173.368 172.934 0.434 RESID 556 (G): CA 44.206 44.206 44.503 -0.297 RESID 556 (G): H 8.494 8.494 8.031 0.463 RESID 557 (S): N 117.962 117.962 116.694 1.268 RESID 557 (S): HA 4.690 4.690 4.583 0.107 RESID 557 (S): C 173.656 173.656 173.531 0.125 RESID 557 (S): CA 57.492 57.492 56.733 0.759 RESID 557 (S): CB 64.803 64.803 64.788 0.015 RESID 557 (S): H 8.681 8.681 7.792 0.889 RESID 558 (W): N 123.928 123.928 125.767 -1.839 RESID 558 (W): HA 4.452 4.452 4.698 -0.246 RESID 558 (W): C 178.891 178.891 176.887 2.004 RESID 558 (W): CA 58.074 58.074 56.671 1.403 RESID 558 (W): CB 30.706 30.706 29.721 0.985 RESID 558 (W): H 8.392 8.392 8.642 -0.250 RESID 559 (T): N 111.067 111.067 120.277 -9.210 RESID 559 (T): HA 4.037 4.037 4.195 -0.158 RESID 559 (T): C 174.782 174.782 174.707 0.075 RESID 559 (T): CA 61.321 61.321 63.770 -2.449 RESID 559 (T): CB 70.561 70.561 69.813 0.748 RESID 559 (T): H 7.953 7.953 8.402 -0.449 RESID 560 (A): N 123.046 123.046 123.402 -0.356 RESID 560 (A): HA 4.451 4.451 4.158 0.293 RESID 560 (A): C 178.493 178.493 176.693 1.800 RESID 560 (A): CA 51.914 51.914 52.434 -0.520 RESID 560 (A): CB 17.999 17.999 18.816 -0.817 RESID 560 (A): H 8.437 8.437 8.383 0.054 RESID 561 (A): N 129.644 129.644 127.607 2.037 RESID 561 (A): HA 3.941 3.941 3.970 -0.029 RESID 561 (A): CA 51.756 51.756 49.785 1.971 RESID 561 (A): CB 16.150 16.150 18.448 -2.298 RESID 561 (A): H 8.828 8.828 8.262 0.566 RESID 562 (P): HA 3.898 3.898 4.230 -0.332 RESID 562 (P): C 173.280 173.280 176.674 -3.394 RESID 562 (P): CA 63.439 63.439 61.933 1.506 RESID 562 (P): CB 33.511 33.511 33.291 0.220 RESID 563 (G): N 112.224 112.224 110.248 1.976 RESID 563 (G): C 173.977 173.977 174.458 -0.481 RESID 563 (G): CA 43.949 43.949 46.033 -2.084 RESID 563 (G): H 8.763 8.763 7.738 1.025 RESID 564 (V): N 123.427 123.427 118.544 4.883 RESID 564 (V): HA 4.401 4.401 4.517 -0.116 RESID 564 (V): C 174.734 174.734 174.752 -0.018 RESID 564 (V): CA 60.888 60.888 59.897 0.991 RESID 564 (V): CB 34.901 34.901 35.414 -0.513 RESID 565 (K): N 128.212 128.212 123.556 4.656 RESID 565 (K): HA 3.109 3.109 4.101 -0.992 RESID 565 (K): C 176.437 176.437 176.374 0.063 RESID 565 (K): CA 57.187 57.187 55.475 1.712 RESID 565 (K): CB 32.414 32.414 32.200 0.214 RESID 565 (K): H 8.486 8.486 8.434 0.052 RESID 566 (M): N 124.964 124.964 124.658 0.306 RESID 566 (M): HA 4.228 4.228 4.229 -0.001 RESID 566 (M): C 175.652 175.652 175.916 -0.264 RESID 566 (M): CA 56.485 56.485 57.036 -0.551 RESID 566 (M): CB 35.011 35.011 33.009 2.002 RESID 566 (M): H 8.202 8.202 8.753 -0.551 RESID 567 (Q): N 121.561 121.561 125.445 -3.884 RESID 567 (Q): HA 4.437 4.437 4.442 -0.005 RESID 567 (Q): C 175.809 175.809 175.169 0.640 RESID 567 (Q): CA 54.822 54.822 54.908 -0.086 RESID 567 (Q): CB 30.182 30.182 30.428 -0.246 RESID 567 (Q): H 8.489 8.489 8.376 0.113 RESID 568 (D): N 121.881 121.881 125.215 -3.334 RESID 568 (D): HA 4.783 4.783 4.496 0.287 RESID 568 (D): C 176.715 176.715 175.828 0.887 RESID 568 (D): CA 56.167 56.167 55.601 0.566 RESID 568 (D): CB 40.239 40.239 40.657 -0.418 RESID 568 (D): H 8.780 8.780 8.698 0.082 RESID 569 (A): N 122.696 122.696 126.254 -3.558 RESID 569 (A): HA 4.352 4.352 4.119 0.233 RESID 569 (A): C 175.165 175.165 177.717 -2.552 RESID 569 (A): CA 50.493 50.493 51.867 -1.374 RESID 569 (A): CB 21.735 21.735 20.176 1.559 RESID 569 (A): H 8.463 8.463 7.863 0.600 RESID 570 (E): N 120.083 120.083 119.233 0.850 RESID 570 (E): HA 4.351 4.351 4.526 -0.175 RESID 570 (E): C 174.683 174.683 175.957 -1.274 RESID 570 (E): CA 57.525 57.525 56.329 1.196 RESID 570 (E): CB 27.231 27.231 29.561 -2.329 RESID 570 (E): H 10.398 10.398 8.772 1.626 RESID 571 (I): N 119.363 119.363 120.972 -1.609 RESID 571 (I): HA 4.379 4.379 4.367 0.012 RESID 571 (I): C 174.913 174.913 176.504 -1.591 RESID 571 (I): CA 58.820 58.820 61.411 -2.591 RESID 571 (I): CB 39.586 39.586 38.340 1.246 RESID 571 (I): H 6.526 6.526 7.738 -1.212 RESID 572 (S): N 121.258 121.258 114.953 6.305 RESID 572 (S): HA 4.352 4.352 4.604 -0.252 RESID 572 (S): C 175.617 175.617 174.041 1.576 RESID 572 (S): CA 60.125 60.125 58.753 1.372 RESID 572 (S): CB 63.063 63.063 63.614 -0.551 RESID 572 (S): H 8.618 8.618 8.329 0.289 RESID 573 (G): N 111.836 111.836 112.882 -1.046 RESID 573 (G): C 173.828 173.828 173.522 0.306 RESID 573 (G): CA 44.855 44.855 45.432 -0.577 RESID 573 (G): H 8.691 8.691 8.605 0.086 RESID 574 (Y): N 116.297 116.297 119.761 -3.464 RESID 574 (Y): HA 5.761 5.761 4.579 1.182 RESID 574 (Y): C 175.520 175.520 174.550 0.970 RESID 574 (Y): CA 56.519 56.519 57.319 -0.800 RESID 574 (Y): CB 41.917 41.917 40.883 1.034 RESID 574 (Y): H 7.854 7.854 7.736 0.118 RESID 575 (A): N 126.117 126.117 122.683 3.434 RESID 575 (A): HA 5.407 5.407 4.691 0.716 RESID 575 (A): C 176.096 176.096 175.097 0.999 RESID 575 (A): CA 50.372 50.372 50.474 -0.102 RESID 575 (A): CB 24.366 24.366 21.822 2.544 RESID 576 (K): HA 5.710 5.710 5.277 0.433 RESID 576 (K): C 173.794 173.794 174.426 -0.632 RESID 576 (K): CA 55.390 55.390 55.233 0.157 RESID 576 (K): CB 36.941 36.941 36.610 0.331 RESID 577 (I): N 120.000 120.000 119.921 0.079 RESID 577 (I): HA 4.445 4.445 4.727 -0.282 RESID 577 (I): C 171.242 171.242 173.207 -1.965 RESID 577 (I): CA 60.380 60.380 59.168 1.212 RESID 577 (I): CB 42.316 42.316 42.181 0.135 RESID 577 (I): H 8.041 8.041 8.865 -0.824 RESID 578 (T): N 122.357 122.357 122.024 0.333 RESID 578 (T): HA 5.344 5.344 5.472 -0.128 RESID 578 (T): C 173.601 173.601 174.247 -0.646 RESID 578 (T): CA 61.849 61.849 60.778 1.071 RESID 578 (T): CB 70.593 70.593 70.501 0.092 RESID 578 (T): H 8.043 8.043 8.452 -0.409 RESID 579 (V): N 126.489 126.489 125.257 1.232 RESID 579 (V): HA 4.140 4.140 4.210 -0.070 RESID 579 (V): C 174.015 174.015 174.380 -0.365 RESID 579 (V): CA 60.252 60.252 60.222 0.030 RESID 579 (V): CB 35.153 35.153 35.622 -0.469 RESID 579 (V): H 9.349 9.349 8.512 0.837 RESID 580 (D): N 126.891 126.891 127.627 -0.736 RESID 580 (D): HA 4.867 4.867 5.100 -0.233 RESID 580 (D): C 176.752 176.752 176.329 0.423 RESID 580 (D): CA 53.526 53.526 54.017 -0.491 RESID 580 (D): CB 41.816 41.816 42.098 -0.282 RESID 580 (D): H 8.616 8.616 8.526 0.090 RESID 581 (I): N 118.893 118.893 119.424 -0.531 RESID 581 (I): HA 4.588 4.588 4.666 -0.078 RESID 581 (I): C 176.717 176.717 176.246 0.471 RESID 581 (I): CA 60.101 60.101 59.968 0.133 RESID 581 (I): CB 38.055 38.055 38.448 -0.393 RESID 581 (I): H 8.627 8.627 8.228 0.399 RESID 582 (G): N 114.728 114.728 110.691 4.037 RESID 582 (G): C 174.442 174.442 174.812 -0.370 RESID 582 (G): CA 47.605 47.605 47.147 0.458 RESID 582 (G): H 9.075 9.075 8.190 0.885 RESID 583 (S): N 120.404 120.404 113.805 6.599 RESID 583 (S): HA 4.549 4.549 4.602 -0.053 RESID 583 (S): C 175.149 175.149 172.675 2.474 RESID 583 (S): CA 58.133 58.133 58.091 0.042 RESID 583 (S): CB 63.647 63.647 61.861 1.786 RESID 583 (S): H 8.812 8.812 7.994 0.818 RESID 584 (A): N 125.527 125.527 123.375 2.152 RESID 584 (A): HA 4.417 4.417 4.627 -0.210 RESID 584 (A): C 175.867 175.867 175.672 0.195 RESID 584 (A): CA 52.367 52.367 52.117 0.250 RESID 584 (A): CB 20.064 20.064 20.495 -0.432 RESID 584 (A): H 7.820 7.820 7.719 0.101 RESID 585 (S): N 109.786 109.786 114.299 -4.513 RESID 585 (S): HA 4.564 4.564 4.483 0.081 RESID 585 (S): C 173.978 173.978 173.950 0.028 RESID 585 (S): CA 58.220 58.220 58.650 -0.430 RESID 585 (S): CB 64.962 64.962 64.111 0.851 RESID 585 (S): H 8.785 8.785 8.538 0.247 RESID 586 (Q): N 116.690 116.690 119.188 -2.498 RESID 586 (Q): HA 5.148 5.148 4.955 0.193 RESID 586 (Q): C 172.923 172.923 173.205 -0.282 RESID 586 (Q): CA 53.996 53.996 55.317 -1.321 RESID 586 (Q): CB 34.540 34.540 32.927 1.613 RESID 586 (Q): H 7.144 7.144 7.510 -0.366 RESID 587 (L): N 123.011 123.011 124.067 -1.056 RESID 587 (L): HA 4.668 4.668 5.075 -0.407 RESID 587 (L): C 173.426 173.426 174.315 -0.889 RESID 587 (L): CA 53.378 53.378 53.971 -0.593 RESID 587 (L): CB 47.658 47.658 46.347 1.311 RESID 587 (L): H 9.226 9.226 9.221 0.005 RESID 588 (E): N 129.185 129.185 125.183 4.002 RESID 588 (E): HA 5.309 5.309 5.089 0.220 RESID 588 (E): C 175.409 175.409 174.836 0.573 RESID 588 (E): CA 54.650 54.650 53.633 1.017 RESID 588 (E): CB 32.048 32.048 31.577 0.471 RESID 588 (E): H 8.830 8.830 8.479 0.351 RESID 589 (A): N 126.011 126.011 125.016 0.995 RESID 589 (A): HA 5.903 5.903 5.221 0.682 RESID 589 (A): C 174.861 174.861 175.325 -0.464 RESID 589 (A): CA 51.147 51.147 51.258 -0.111 RESID 589 (A): CB 24.857 24.857 22.848 2.009 RESID 589 (A): H 9.748 9.748 8.235 1.513 RESID 590 (A): N 120.783 120.783 123.552 -2.769 RESID 590 (A): HA 4.817 4.817 4.265 0.552 RESID 590 (A): C 174.731 174.731 174.641 0.090 RESID 590 (A): CA 51.128 51.128 50.111 1.017 RESID 590 (A): CB 23.100 23.100 22.146 0.954 RESID 590 (A): H 9.392 9.392 8.933 0.459 RESID 591 (F): N 116.572 116.572 116.744 -0.172 RESID 591 (F): HA 6.007 6.007 4.944 1.063 RESID 591 (F): C 175.059 175.059 174.120 0.939 RESID 591 (F): CA 56.456 56.456 54.115 2.341 RESID 591 (F): CB 43.323 43.323 41.189 2.134 RESID 591 (F): H 8.394 8.394 8.009 0.385 RESID 592 (N): N 116.166 116.166 118.387 -2.221 RESID 592 (N): HA 5.164 5.164 5.203 -0.039 RESID 592 (N): C 172.073 172.073 175.033 -2.960 RESID 592 (N): CA 53.727 53.727 52.270 1.458 RESID 592 (N): CB 41.232 41.232 40.970 0.262 RESID 592 (N): H 9.117 9.117 8.579 0.538 RESID 593 (D): N 118.039 118.039 123.137 -5.098 RESID 593 (D): HA 4.219 4.219 4.202 0.017 RESID 593 (D): C 177.248 177.248 176.978 0.270 RESID 593 (D): CA 52.251 52.251 55.705 -3.454 RESID 593 (D): CB 40.722 40.722 40.530 0.192 RESID 593 (D): H 7.558 7.558 8.171 -0.613 RESID 594 (G): N 110.622 110.622 106.481 4.141 RESID 594 (G): C 173.126 173.126 174.777 -1.651 RESID 594 (G): CA 45.529 45.529 45.209 0.320 RESID 594 (G): H 8.742 8.742 8.326 0.416 RESID 595 (N): N 120.863 120.863 119.486 1.377 RESID 595 (N): HA 4.757 4.757 4.975 -0.218 RESID 595 (N): C 174.434 174.434 174.599 -0.165 RESID 595 (N): CA 52.167 52.167 52.804 -0.637 RESID 595 (N): CB 39.388 39.388 37.952 1.436 RESID 595 (N): H 8.424 8.424 8.461 -0.037 RESID 596 (N): N 113.308 113.308 114.219 -0.911 RESID 596 (N): HA 4.230 4.230 4.595 -0.365 RESID 596 (N): C 173.796 173.796 174.200 -0.404 RESID 596 (N): CA 54.425 54.425 54.056 0.369 RESID 596 (N): CB 38.153 38.153 37.471 0.682 RESID 596 (N): H 8.744 8.744 8.111 0.633 RESID 597 (N): N 118.418 118.418 118.786 -0.368 RESID 597 (N): HA 5.118 5.118 5.020 0.098 RESID 597 (N): C 173.474 173.474 173.869 -0.395 RESID 597 (N): CA 53.138 53.138 52.303 0.835 RESID 597 (N): CB 38.622 38.622 38.811 -0.189 RESID 597 (N): H 8.032 8.032 8.270 -0.238 RESID 598 (W): N 120.990 120.990 123.348 -2.358 RESID 598 (W): HA 4.856 4.856 5.097 -0.241 RESID 598 (W): C 176.220 176.220 176.109 0.111 RESID 598 (W): CA 57.233 57.233 56.315 0.918 RESID 598 (W): CB 32.219 32.219 31.222 0.997 RESID 598 (W): H 8.842 8.842 8.295 0.547 RESID 599 (D): N 122.210 122.210 119.171 3.039 RESID 599 (D): HA 5.247 5.247 5.039 0.208 RESID 599 (D): CA 53.246 53.246 53.621 -0.375 RESID 599 (D): CB 41.898 41.898 41.529 0.369 RESID 599 (D): H 9.831 9.831 8.765 1.066 RESID 600 (S): N 117.252 117.252 116.555 0.697 RESID 600 (S): HA 5.141 5.141 4.137 1.004 RESID 600 (S): CA 55.907 55.907 60.456 -4.550 RESID 600 (S): H 9.328 9.328 8.445 0.883 RESID 601 (N): N 123.197 123.197 117.653 5.544 RESID 601 (N): HA 4.429 4.429 4.858 -0.429 RESID 601 (N): C 176.895 176.895 174.927 1.968 RESID 601 (N): CA 53.093 53.093 53.456 -0.363 RESID 601 (N): CB 39.150 39.150 39.942 -0.792 RESID 601 (N): H 8.715 8.715 8.547 0.168 RESID 602 (N): N 116.099 116.099 117.716 -1.617 RESID 602 (N): HA 4.444 4.444 4.372 0.072 RESID 602 (N): C 176.304 176.304 174.817 1.487 RESID 602 (N): CA 54.465 54.465 55.748 -1.283 RESID 602 (N): CB 37.277 37.277 38.074 -0.797 RESID 602 (N): H 9.184 9.184 8.419 0.765 RESID 603 (T): N 110.445 110.445 110.330 0.115 RESID 603 (T): HA 3.835 3.835 4.227 -0.392 RESID 603 (T): C 173.186 173.186 173.407 -0.221 RESID 603 (T): CA 65.006 65.006 62.533 2.473 RESID 603 (T): CB 69.653 69.653 68.846 0.807 RESID 603 (T): H 7.829 7.829 7.959 -0.130 RESID 604 (K): N 121.909 121.909 120.714 1.195 RESID 604 (K): HA 4.137 4.137 4.347 -0.210 RESID 604 (K): C 177.262 177.262 176.180 1.082 RESID 604 (K): CA 57.767 57.767 56.784 0.983 RESID 604 (K): CB 32.376 32.376 33.237 -0.861 RESID 604 (K): H 7.714 7.714 8.189 -0.475 RESID 605 (N): N 108.823 108.823 115.943 -7.120 RESID 605 (N): HA 3.940 3.940 4.036 -0.096 RESID 605 (N): C 171.742 171.742 173.981 -2.239 RESID 605 (N): CA 54.159 54.159 54.703 -0.544 RESID 605 (N): CB 39.027 39.027 37.237 1.790 RESID 605 (N): H 8.274 8.274 7.962 0.312 RESID 606 (Y): N 117.628 117.628 116.901 0.727 RESID 606 (Y): HA 4.827 4.827 4.567 0.260 RESID 606 (Y): C 174.468 174.468 174.024 0.444 RESID 606 (Y): CA 57.569 57.569 56.705 0.864 RESID 606 (Y): CB 41.555 41.555 41.736 -0.181 RESID 606 (Y): H 9.055 9.055 8.201 0.854 RESID 607 (L): N 121.811 121.811 119.986 1.825 RESID 607 (L): HA 5.303 5.303 4.238 1.065 RESID 607 (L): C 175.673 175.673 175.293 0.380 RESID 607 (L): CA 53.244 53.244 54.407 -1.163 RESID 607 (L): CB 43.971 43.971 43.090 0.881 RESID 607 (L): H 7.983 7.983 8.328 -0.345 RESID 608 (F): N 121.390 121.390 123.340 -1.950 RESID 608 (F): HA 4.827 4.827 4.973 -0.146 RESID 608 (F): C 175.786 175.786 175.009 0.777 RESID 608 (F): CA 56.851 56.851 55.823 1.028 RESID 608 (F): CB 42.563 42.563 42.385 0.178 RESID 608 (F): H 9.240 9.240 8.720 0.520 RESID 609 (S): N 117.589 117.589 115.985 1.604 RESID 609 (S): HA 4.979 4.979 4.808 0.171 RESID 609 (S): C 173.269 173.269 174.581 -1.312 RESID 609 (S): CA 57.811 57.811 56.283 1.528 RESID 609 (S): CB 64.856 64.856 64.555 0.301 RESID 609 (S): H 8.948 8.948 8.676 0.272 RESID 610 (T): N 112.845 112.845 114.335 -1.490 RESID 610 (T): HA 3.871 3.871 4.137 -0.266 RESID 610 (T): C 174.439 174.439 175.206 -0.767 RESID 610 (T): CA 64.353 64.353 63.489 0.864 RESID 610 (T): CB 69.421 69.421 69.016 0.405 RESID 611 (G): N 112.157 112.157 110.788 1.369 RESID 611 (G): C 174.430 174.430 172.243 2.187 RESID 611 (G): CA 43.866 43.866 44.505 -0.638 RESID 611 (G): H 8.468 8.468 7.930 0.538 RESID 612 (T): N 120.992 120.992 117.816 3.176 RESID 612 (T): HA 5.483 5.483 5.035 0.448 RESID 612 (T): C 174.819 174.819 173.739 1.080 RESID 612 (T): CA 62.563 62.563 61.839 0.724 RESID 612 (T): CB 70.093 70.093 69.784 0.309 RESID 612 (T): H 8.736 8.736 8.258 0.477 RESID 613 (S): N 122.602 122.602 121.523 1.079 RESID 613 (S): HA 5.489 5.489 5.131 0.358 RESID 613 (S): C 172.064 172.064 173.131 -1.067 RESID 613 (S): CA 58.813 58.813 56.720 2.093 RESID 613 (S): CB 67.694 67.694 66.130 1.564 RESID 613 (S): H 9.051 9.051 9.183 -0.132 RESID 614 (T): N 117.759 117.759 117.443 0.316 RESID 614 (T): HA 5.256 5.256 5.188 0.068 RESID 614 (T): C 173.632 173.632 173.105 0.527 RESID 614 (T): CA 62.724 62.724 61.841 0.883 RESID 614 (T): CB 70.908 70.908 70.705 0.203 RESID 614 (T): H 9.523 9.523 8.725 0.798 RESID 615 (Y): N 131.519 131.519 129.180 2.339 RESID 615 (Y): HA 5.213 5.213 5.068 0.145 RESID 615 (Y): C 172.999 172.999 173.602 -0.603 RESID 615 (Y): CA 57.163 57.163 55.016 2.147 RESID 615 (Y): CB 41.569 41.569 38.908 2.661 RESID 615 (Y): H 10.029 10.029 9.011 1.018 RESID 616 (T): N 124.674 124.674 124.740 -0.066 RESID 616 (T): HA 4.370 4.370 4.592 -0.222 RESID 616 (T): CA 58.725 58.725 59.551 -0.826 RESID 616 (T): CB 70.070 70.070 70.003 0.067 RESID 616 (T): H 8.027 8.027 9.197 -1.170 RESID 617 (P): HA 4.092 4.092 4.818 -0.726 RESID 617 (P): C 177.011 177.011 176.899 0.112 RESID 617 (P): CA 62.887 62.887 62.178 0.709 RESID 617 (P): CB 32.324 32.324 32.790 -0.466 RESID 618 (G): N 108.881 108.881 106.607 2.274 RESID 618 (G): C 173.673 173.673 174.098 -0.425 RESID 618 (G): CA 43.996 43.996 44.446 -0.450 RESID 618 (G): H 8.261 8.261 8.459 -0.198 RESID 619 (S): N 114.743 114.743 113.484 1.259 RESID 619 (S): HA 4.537 4.537 4.560 -0.023 RESID 619 (S): C 175.706 175.706 175.105 0.601 RESID 619 (S): CA 57.617 57.617 58.763 -1.146 RESID 619 (S): CB 64.294 64.294 64.439 -0.145 RESID 619 (S): H 8.380 8.380 8.229 0.151 RESID 620 (N): N 121.360 121.360 122.105 -0.745 RESID 620 (N): HA 4.412 4.412 4.877 -0.465 RESID 620 (N): C 175.289 175.289 174.719 0.570 RESID 620 (N): CA 54.353 54.353 52.491 1.862 RESID 620 (N): CB 37.733 37.733 37.524 0.209 RESID 620 (N): H 9.296 9.296 8.272 1.024 RESID 621 (G): N 105.883 105.883 108.751 -2.868 RESID 621 (G): C 174.510 174.510 173.729 0.781 RESID 621 (G): CA 45.229 45.229 46.129 -0.900 RESID 621 (G): H 8.528 8.528 8.190 0.338 RESID 622 (A): N 123.803 123.803 122.331 1.472 RESID 622 (A): HA 4.416 4.416 4.547 -0.131 RESID 622 (A): C 176.820 176.820 176.548 0.272 RESID 622 (A): CA 51.851 51.851 50.640 1.211 RESID 622 (A): CB 19.804 19.804 20.473 -0.669 RESID 622 (A): H 7.486 7.486 7.991 -0.505 RESID 623 (A): N 123.284 123.284 127.174 -3.890 RESID 623 (A): HA 4.590 4.590 4.396 0.194 RESID 623 (A): C 178.770 178.770 177.762 1.008 RESID 623 (A): CA 52.627 52.627 53.138 -0.511 RESID 623 (A): CB 20.087 20.087 19.388 0.699 RESID 623 (A): H 8.397 8.397 8.675 -0.278 RESID 624 (G): N 108.970 108.970 111.032 -2.062 RESID 624 (G): C 173.156 173.156 173.890 -0.734 RESID 624 (G): CA 44.857 44.857 45.063 -0.206 RESID 624 (G): H 8.438 8.438 8.989 -0.551 RESID 625 (T): N 108.929 108.929 111.126 -2.197 RESID 625 (T): HA 4.603 4.603 4.597 0.006 RESID 625 (T): C 172.765 172.765 172.611 0.154 RESID 625 (T): CA 60.350 60.350 60.936 -0.586 RESID 625 (T): CB 72.295 72.295 71.376 0.919 RESID 625 (T): H 7.833 7.833 8.398 -0.565 RESID 626 (I): N 123.623 123.623 119.915 3.708 RESID 626 (I): HA 4.817 4.817 5.254 -0.437 RESID 626 (I): C 175.596 175.596 175.231 0.365 RESID 626 (I): CA 61.049 61.049 59.658 1.391 RESID 626 (I): CB 41.178 41.178 39.939 1.239 RESID 626 (I): H 8.594 8.594 8.350 0.244 RESID 627 (R): N 127.431 127.431 127.727 -0.296 RESID 627 (R): HA 4.935 4.935 4.688 0.247 RESID 627 (R): C 175.183 175.183 175.269 -0.086 RESID 627 (R): CA 53.768 53.768 54.335 -0.567 RESID 627 (R): CB 33.776 33.776 32.804 0.972 RESID 627 (R): H 8.979 8.979 9.073 -0.094 RESID 628 (T): N 118.452 118.452 119.440 -0.988 RESID 628 (T): HA 4.410 4.410 4.434 -0.024 RESID 628 (T): C 174.845 174.845 174.990 -0.145 RESID 628 (T): CA 63.962 63.962 61.633 2.329 RESID 628 (T): CB 69.488 69.488 69.018 0.470 RESID 628 (T): H 8.697 8.697 8.468 0.229 RESID 629 (G): N 114.137 114.137 111.667 2.470 RESID 629 (G): C 171.903 171.903 172.921 -1.018 RESID 629 (G): CA 43.747 43.747 44.143 -0.396 RESID 629 (G): H 8.626 8.626 8.255 0.371 RESID 630 (A): N 120.627 120.627 125.616 -4.989 RESID 630 (A): HA 3.692 3.692 4.191 -0.499 RESID 630 (A): CA 49.428 49.428 51.085 -1.657 RESID 630 (A): CB 18.071 18.071 18.814 -0.743 RESID 630 (A): H 7.980 7.980 8.248 -0.268 RESID 631 (P): HA 4.125 4.125 4.340 -0.215 RESID 631 (P): C 175.721 175.721 175.619 0.102 RESID 631 (P): CA 62.940 62.940 62.460 0.480 RESID 631 (P): CB 31.745 31.745 31.948 -0.203 RESID 632 (S): N 113.689 113.689 115.492 -1.803 RESID 632 (S): HA 4.295 4.295 4.253 0.043 RESID 632 (S): C 173.816 173.816 174.413 -0.597 RESID 632 (S): CA 57.689 57.689 57.980 -0.291 RESID 632 (S): CB 64.133 64.133 63.816 0.317 RESID 632 (S): H 7.969 7.969 7.999 -0.030 N HA C CA CB H RESID 532 (T): -1.729 -0.063 1.528 0.963 -1.115 0.292 RESID 533 (T): -0.638 -0.143 0.758 -1.525 -0.262 -0.266 RESID 534 (N): -2.963 -0.238 0.028 0.825 -2.242 0.274 RESID 535 (K): 1.594 0.281 0.913 -0.762 -0.038 0.046 RESID 536 (V): 1.885 0.088 -0.906 0.900 2.631 -0.274 RESID 537 (T): 0.442 0.145 -0.676 -0.205 0.363 0.182 RESID 538 (V): -0.219 -0.315 1.029 -0.104 0.741 -0.322 RESID 539 (Y): -2.972 0.057 -0.460 0.180 -0.584 0.039 RESID 540 (Y): 0.671 0.034 -0.338 2.425 0.910 0.886 RESID 541 (K): 3.915 -0.373 -1.705 0.887 0.221 0.038 RESID 542 (K): -0.722 -0.022 4.308 -3.168 -1.542 0.170 RESID 543 (G): 1.505 ----- 0.999 1.764 ----- -0.377 RESID 544 (F): 1.296 -0.059 -0.447 -0.078 -1.798 -0.047 RESID 545 (N): -0.087 -0.356 2.351 2.656 0.573 -0.138 RESID 546 (S): 0.692 0.217 ----- -3.120 0.639 ----- RESID 547 (P): ----- 0.094 0.466 -0.177 0.224 ----- RESID 548 (Y): 2.097 0.233 0.513 -0.718 -2.709 1.257 RESID 549 (I): -2.168 0.115 -1.755 -0.468 -0.383 ----- RESID 550 (H): 6.412 0.636 1.740 -0.235 2.168 0.623 RESID 551 (Y): -0.756 0.676 0.580 1.643 1.310 0.075 RESID 552 (R): -2.586 -0.063 ----- 0.067 -1.025 -0.299 RESID 553 (P): ----- 0.145 0.621 -0.134 -0.088 ----- RESID 554 (A): 0.117 0.179 1.629 1.348 1.486 0.008 RESID 555 (G): 2.811 ----- 0.786 0.004 ----- 0.358 RESID 556 (G): 0.510 ----- 0.434 -0.297 ----- 0.463 RESID 557 (S): 1.268 0.107 0.125 0.759 0.015 0.889 RESID 558 (W): -1.839 -0.246 2.004 1.403 0.985 -0.250 RESID 559 (T): -9.210 -0.158 0.075 -2.449 0.748 -0.449 RESID 560 (A): -0.356 0.293 1.800 -0.520 -0.817 0.054 RESID 561 (A): 2.037 -0.029 ----- 1.971 -2.298 0.566 RESID 562 (P): ----- -0.332 -3.394 1.506 0.220 ----- RESID 563 (G): 1.976 ----- -0.481 -2.084 ----- 1.025 RESID 564 (V): 4.883 -0.116 -0.018 0.991 -0.513 ----- RESID 565 (K): 4.656 -0.992 0.063 1.712 0.214 0.052 RESID 566 (M): 0.306 -0.001 -0.264 -0.551 2.002 -0.551 RESID 567 (Q): -3.884 -0.005 0.640 -0.086 -0.246 0.113 RESID 568 (D): -3.334 0.287 0.887 0.566 -0.418 0.082 RESID 569 (A): -3.558 0.233 -2.552 -1.374 1.559 0.600 RESID 570 (E): 0.850 -0.175 -1.274 1.196 -2.329 1.626 RESID 571 (I): -1.609 0.012 -1.591 -2.591 1.246 -1.212 RESID 572 (S): 6.305 -0.252 1.576 1.372 -0.551 0.289 RESID 573 (G): -1.046 ----- 0.306 -0.577 ----- 0.086 RESID 574 (Y): -3.464 1.182 0.970 -0.800 1.034 0.118 RESID 575 (A): 3.434 0.716 0.999 -0.102 2.544 ----- RESID 576 (K): ----- 0.433 -0.632 0.157 0.331 ----- RESID 577 (I): 0.079 -0.282 -1.965 1.212 0.135 -0.824 RESID 578 (T): 0.333 -0.128 -0.646 1.071 0.092 -0.409 RESID 579 (V): 1.232 -0.070 -0.365 0.030 -0.469 0.837 RESID 580 (D): -0.736 -0.233 0.423 -0.491 -0.282 0.090 RESID 581 (I): -0.531 -0.078 0.471 0.133 -0.393 0.399 RESID 582 (G): 4.037 ----- -0.370 0.458 ----- 0.885 RESID 583 (S): 6.599 -0.053 2.474 0.042 1.786 0.818 RESID 584 (A): 2.152 -0.210 0.195 0.250 -0.432 0.101 RESID 585 (S): -4.513 0.081 0.028 -0.430 0.851 0.247 RESID 586 (Q): -2.498 0.193 -0.282 -1.321 1.613 -0.366 RESID 587 (L): -1.056 -0.407 -0.889 -0.593 1.311 0.005 RESID 588 (E): 4.002 0.220 0.573 1.017 0.471 0.351 RESID 589 (A): 0.995 0.682 -0.464 -0.111 2.009 1.513 RESID 590 (A): -2.769 0.552 0.090 1.017 0.954 0.459 RESID 591 (F): -0.172 1.063 0.939 2.341 2.134 0.385 RESID 592 (N): -2.221 -0.039 -2.960 1.458 0.262 0.538 RESID 593 (D): -5.098 0.017 0.270 -3.454 0.192 -0.613 RESID 594 (G): 4.141 ----- -1.651 0.320 ----- 0.416 RESID 595 (N): 1.377 -0.218 -0.165 -0.637 1.436 -0.037 RESID 596 (N): -0.911 -0.365 -0.404 0.369 0.682 0.633 RESID 597 (N): -0.368 0.098 -0.395 0.835 -0.189 -0.238 RESID 598 (W): -2.358 -0.241 0.111 0.918 0.997 0.547 RESID 599 (D): 3.039 0.208 ----- -0.375 0.369 1.066 RESID 600 (S): 0.697 1.004 ----- -4.550 ----- 0.883 RESID 601 (N): 5.544 -0.429 1.968 -0.363 -0.792 0.168 RESID 602 (N): -1.617 0.072 1.487 -1.283 -0.797 0.765 RESID 603 (T): 0.115 -0.392 -0.221 2.473 0.807 -0.130 RESID 604 (K): 1.195 -0.210 1.082 0.983 -0.861 -0.475 RESID 605 (N): -7.120 -0.096 -2.239 -0.544 1.790 0.312 RESID 606 (Y): 0.727 0.260 0.444 0.864 -0.181 0.854 RESID 607 (L): 1.825 1.065 0.380 -1.163 0.881 -0.345 RESID 608 (F): -1.950 -0.146 0.777 1.028 0.178 0.520 RESID 609 (S): 1.604 0.171 -1.312 1.528 0.301 0.272 RESID 610 (T): -1.490 -0.266 -0.767 0.864 0.405 ----- RESID 611 (G): 1.369 ----- 2.187 -0.638 ----- 0.538 RESID 612 (T): 3.176 0.448 1.080 0.724 0.309 0.477 RESID 613 (S): 1.079 0.358 -1.067 2.093 1.564 -0.132 RESID 614 (T): 0.316 0.068 0.527 0.883 0.203 0.798 RESID 615 (Y): 2.339 0.145 -0.603 2.147 2.661 1.018 RESID 616 (T): -0.066 -0.222 ----- -0.826 0.067 -1.170 RESID 617 (P): ----- -0.726 0.112 0.709 -0.466 ----- RESID 618 (G): 2.274 ----- -0.425 -0.450 ----- -0.198 RESID 619 (S): 1.259 -0.023 0.601 -1.146 -0.145 0.151 RESID 620 (N): -0.745 -0.465 0.570 1.862 0.209 1.024 RESID 621 (G): -2.868 ----- 0.781 -0.900 ----- 0.338 RESID 622 (A): 1.472 -0.131 0.272 1.211 -0.669 -0.505 RESID 623 (A): -3.890 0.194 1.008 -0.511 0.699 -0.278 RESID 624 (G): -2.062 ----- -0.734 -0.206 ----- -0.551 RESID 625 (T): -2.197 0.006 0.154 -0.586 0.919 -0.565 RESID 626 (I): 3.708 -0.437 0.365 1.391 1.239 0.244 RESID 627 (R): -0.296 0.247 -0.086 -0.567 0.972 -0.094 RESID 628 (T): -0.988 -0.024 -0.145 2.329 0.470 0.229 RESID 629 (G): 2.470 ----- -1.018 -0.396 ----- 0.371 RESID 630 (A): -4.989 -0.499 ----- -1.657 -0.743 -0.268 RESID 631 (P): ----- -0.215 0.102 0.480 -0.203 ----- RESID 632 (S): -1.803 0.043 -0.597 -0.291 0.317 -0.030 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 95 Average Difference: -0.109 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 113 Average Difference: -0.038 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 95 Average Difference: -0.126 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 102 Average Difference: -0.117 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 88 Average Difference: -0.294 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 90 Average Difference: -0.189 +/- 0.539 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 172.801 1.508 RESID 531 (G): CA 45.176 45.176 44.461 0.715 RESID 532 (T): N 113.802 113.802 116.068 -2.266 RESID 532 (T): HA 4.429 4.429 4.518 -0.089 RESID 532 (T): C 174.430 174.430 174.034 0.396 RESID 532 (T): CA 61.577 61.577 61.714 -0.137 RESID 532 (T): CB 69.849 69.849 70.343 -0.494 RESID 532 (T): H 8.140 8.140 8.093 0.047 RESID 533 (T): N 115.407 115.407 115.360 0.047 RESID 533 (T): HA 4.350 4.350 4.304 0.046 RESID 533 (T): C 173.831 173.831 173.621 0.210 RESID 533 (T): CA 60.266 60.266 62.200 -1.934 RESID 533 (T): CB 69.788 69.788 69.319 0.469 RESID 533 (T): H 8.019 8.019 8.363 -0.344 RESID 534 (N): N 121.822 121.822 122.558 -0.736 RESID 534 (N): HA 4.836 4.836 5.009 -0.173 RESID 534 (N): C 174.057 174.057 173.870 0.187 RESID 534 (N): CA 52.686 52.686 51.816 0.870 RESID 534 (N): CB 39.156 39.156 41.358 -2.202 RESID 534 (N): H 8.863 8.863 8.647 0.216 RESID 535 (K): N 119.369 119.369 117.709 1.660 RESID 535 (K): HA 5.185 5.185 4.918 0.267 RESID 535 (K): C 175.924 175.924 174.408 1.516 RESID 535 (K): CA 54.531 54.531 54.844 -0.313 RESID 535 (K): CB 36.016 36.016 36.588 -0.572 RESID 535 (K): H 8.347 8.347 8.237 0.110 RESID 536 (V): N 123.112 123.112 120.079 3.033 RESID 536 (V): HA 4.573 4.573 4.503 0.070 RESID 536 (V): C 174.602 174.602 173.499 1.103 RESID 536 (V): CA 61.145 61.145 59.723 1.422 RESID 536 (V): CB 34.773 34.773 35.233 -0.460 RESID 536 (V): H 8.828 8.828 8.847 -0.019 RESID 537 (T): N 125.255 125.255 125.203 0.052 RESID 537 (T): HA 5.396 5.396 4.887 0.509 RESID 537 (T): C 173.129 173.129 173.622 -0.493 RESID 537 (T): CA 61.611 61.611 62.805 -1.194 RESID 537 (T): CB 70.113 70.113 69.844 0.269 RESID 537 (T): H 8.914 8.914 8.117 0.797 RESID 538 (V): N 126.696 126.696 126.542 0.154 RESID 538 (V): HA 4.534 4.534 4.736 -0.202 RESID 538 (V): C 175.565 175.565 174.474 1.091 RESID 538 (V): CA 60.879 60.879 61.398 -0.519 RESID 538 (V): CB 35.179 35.179 34.374 0.805 RESID 538 (V): H 8.585 8.585 8.956 -0.371 RESID 539 (Y): N 124.488 124.488 127.615 -3.127 RESID 539 (Y): HA 5.258 5.258 5.381 -0.123 RESID 539 (Y): C 174.309 174.309 174.890 -0.581 RESID 539 (Y): CA 57.266 57.266 56.706 0.560 RESID 539 (Y): CB 40.410 40.410 41.441 -1.030 RESID 539 (Y): H 9.111 9.111 8.908 0.203 RESID 540 (Y): N 125.848 125.848 126.896 -1.048 RESID 540 (Y): HA 5.026 5.026 5.760 -0.734 RESID 540 (Y): C 173.346 173.346 174.108 -0.762 RESID 540 (Y): CA 56.602 56.602 54.513 2.089 RESID 540 (Y): CB 42.958 42.958 42.167 0.791 RESID 540 (Y): H 9.580 9.580 8.914 0.666 RESID 541 (K): N 131.489 131.489 125.880 5.609 RESID 541 (K): HA 3.452 3.452 3.885 -0.433 RESID 541 (K): C 172.904 172.904 174.906 -2.002 RESID 541 (K): CA 55.715 55.715 54.535 1.180 RESID 541 (K): CB 33.097 33.097 34.010 -0.913 RESID 541 (K): H 8.406 8.406 8.408 -0.002 RESID 542 (K): N 125.132 125.132 127.416 -2.284 RESID 542 (K): HA 3.938 3.938 4.067 -0.129 RESID 542 (K): C 180.078 180.078 175.704 4.374 RESID 542 (K): CA 52.436 52.436 56.057 -3.621 RESID 542 (K): CB 31.605 31.605 32.740 -1.135 RESID 542 (K): H 7.515 7.515 7.588 -0.073 RESID 543 (G): N 112.724 112.724 112.766 -0.042 RESID 543 (G): C 174.151 174.151 174.282 -0.131 RESID 543 (G): CA 46.290 46.290 44.185 2.105 RESID 543 (G): H 7.629 7.629 8.103 -0.474 RESID 544 (F): N 121.583 121.583 120.008 1.575 RESID 544 (F): HA 4.722 4.722 4.335 0.387 RESID 544 (F): C 175.876 175.876 177.291 -1.415 RESID 544 (F): CA 57.110 57.110 58.400 -1.290 RESID 544 (F): CB 38.391 38.391 39.293 -0.902 RESID 544 (F): H 8.557 8.557 8.225 0.332 RESID 545 (N): N 117.559 117.559 117.249 0.310 RESID 545 (N): HA 4.464 4.464 4.606 -0.142 RESID 545 (N): C 176.289 176.289 174.581 1.708 RESID 545 (N): CA 56.420 56.420 55.526 0.894 RESID 545 (N): CB 39.263 39.263 38.994 0.269 RESID 545 (N): H 8.561 8.561 8.783 -0.222 RESID 546 (S): N 112.901 112.901 110.949 1.952 RESID 546 (S): HA 4.862 4.862 4.798 0.064 RESID 546 (S): CA 53.586 53.586 56.340 -2.754 RESID 546 (S): CB 63.708 63.708 64.093 -0.385 RESID 547 (P): HA 4.593 4.593 4.321 0.272 RESID 547 (P): C 175.806 175.806 175.638 0.168 RESID 547 (P): CA 62.521 62.521 62.211 0.310 RESID 547 (P): CB 32.663 32.663 32.169 0.494 RESID 548 (Y): N 122.230 122.230 121.517 0.713 RESID 548 (Y): HA 4.877 4.877 4.151 0.726 RESID 548 (Y): C 174.660 174.660 175.312 -0.652 RESID 548 (Y): CA 56.660 56.660 58.792 -2.132 RESID 548 (Y): CB 40.462 40.462 39.751 0.711 RESID 548 (Y): H 9.141 9.141 7.996 1.145 RESID 549 (I): N 118.425 118.425 119.247 -0.822 RESID 549 (I): HA 5.072 5.072 4.534 0.538 RESID 549 (I): C 171.422 171.422 173.360 -1.938 RESID 549 (I): CA 58.429 58.429 58.249 0.180 RESID 549 (I): CB 41.756 41.756 40.684 1.072 RESID 550 (H): N 133.248 133.248 127.908 5.340 RESID 550 (H): HA 5.363 5.363 4.723 0.640 RESID 550 (H): C 174.988 174.988 173.250 1.738 RESID 550 (H): CA 53.915 53.915 53.946 -0.030 RESID 550 (H): CB 34.774 34.774 32.377 2.397 RESID 550 (H): H 8.956 8.956 8.144 0.812 RESID 551 (Y): N 121.831 121.831 122.394 -0.563 RESID 551 (Y): HA 6.183 6.183 5.654 0.529 RESID 551 (Y): C 173.934 173.934 173.254 0.680 RESID 551 (Y): CA 56.668 56.668 54.761 1.907 RESID 551 (Y): CB 42.718 42.718 41.392 1.326 RESID 551 (Y): H 8.204 8.204 8.439 -0.235 RESID 552 (R): N 115.619 115.619 117.427 -1.808 RESID 552 (R): HA 4.762 4.762 4.698 0.064 RESID 552 (R): CA 52.480 52.480 52.967 -0.487 RESID 552 (R): CB 32.038 32.038 31.863 0.175 RESID 552 (R): H 8.674 8.674 8.904 -0.230 RESID 553 (P): HA 4.556 4.556 4.459 0.097 RESID 553 (P): C 176.736 176.736 177.085 -0.349 RESID 553 (P): CA 62.352 62.352 62.127 0.225 RESID 553 (P): CB 31.880 31.880 32.794 -0.914 RESID 554 (A): N 125.908 125.908 123.343 2.565 RESID 554 (A): HA 4.022 4.022 4.002 0.020 RESID 554 (A): C 179.217 179.217 177.408 1.809 RESID 554 (A): CA 54.085 54.085 54.735 -0.650 RESID 554 (A): CB 18.232 18.232 18.922 -0.690 RESID 554 (A): H 8.293 8.293 8.211 0.082 RESID 555 (G): N 111.766 111.766 104.179 7.587 RESID 555 (G): C 174.796 174.796 173.493 1.303 RESID 555 (G): CA 45.641 45.641 44.704 0.937 RESID 555 (G): H 8.602 8.602 7.845 0.757 RESID 556 (G): N 109.512 109.512 110.814 -1.302 RESID 556 (G): C 173.368 173.368 173.151 0.217 RESID 556 (G): CA 44.206 44.206 45.352 -1.146 RESID 556 (G): H 8.494 8.494 7.887 0.607 RESID 557 (S): N 117.962 117.962 114.194 3.768 RESID 557 (S): HA 4.690 4.690 4.682 0.008 RESID 557 (S): C 173.656 173.656 172.120 1.536 RESID 557 (S): CA 57.492 57.492 56.763 0.729 RESID 557 (S): CB 64.803 64.803 64.412 0.391 RESID 557 (S): H 8.681 8.681 7.687 0.994 RESID 558 (W): N 123.928 123.928 120.354 3.574 RESID 558 (W): HA 4.452 4.452 4.756 -0.304 RESID 558 (W): C 178.891 178.891 177.137 1.754 RESID 558 (W): CA 58.074 58.074 57.121 0.953 RESID 558 (W): CB 30.706 30.706 30.592 0.114 RESID 558 (W): H 8.392 8.392 8.577 -0.185 RESID 559 (T): N 111.067 111.067 117.801 -6.734 RESID 559 (T): HA 4.037 4.037 4.483 -0.446 RESID 559 (T): C 174.782 174.782 174.545 0.237 RESID 559 (T): CA 61.321 61.321 62.643 -1.322 RESID 559 (T): CB 70.561 70.561 70.041 0.520 RESID 559 (T): H 7.953 7.953 8.791 -0.838 RESID 560 (A): N 123.046 123.046 124.381 -1.335 RESID 560 (A): HA 4.451 4.451 4.213 0.238 RESID 560 (A): C 178.493 178.493 176.553 1.940 RESID 560 (A): CA 51.914 51.914 52.209 -0.295 RESID 560 (A): CB 17.999 17.999 18.639 -0.640 RESID 560 (A): H 8.437 8.437 8.410 0.027 RESID 561 (A): N 129.644 129.644 126.950 2.694 RESID 561 (A): HA 3.941 3.941 4.014 -0.073 RESID 561 (A): CA 51.756 51.756 49.979 1.777 RESID 561 (A): CB 16.150 16.150 18.542 -2.392 RESID 561 (A): H 8.828 8.828 8.241 0.587 RESID 562 (P): HA 3.898 3.898 4.247 -0.349 RESID 562 (P): C 173.280 173.280 176.841 -3.561 RESID 562 (P): CA 63.439 63.439 62.035 1.404 RESID 562 (P): CB 33.511 33.511 33.469 0.042 RESID 563 (G): N 112.224 112.224 109.638 2.586 RESID 563 (G): C 173.977 173.977 174.343 -0.366 RESID 563 (G): CA 43.949 43.949 46.228 -2.279 RESID 563 (G): H 8.763 8.763 7.563 1.200 RESID 564 (V): N 123.427 123.427 117.719 5.708 RESID 564 (V): HA 4.401 4.401 4.395 0.006 RESID 564 (V): C 174.734 174.734 174.311 0.423 RESID 564 (V): CA 60.888 60.888 59.527 1.361 RESID 564 (V): CB 34.901 34.901 35.496 -0.595 RESID 565 (K): N 128.212 128.212 123.485 4.727 RESID 565 (K): HA 3.109 3.109 3.687 -0.578 RESID 565 (K): C 176.437 176.437 175.746 0.691 RESID 565 (K): CA 57.187 57.187 54.873 2.314 RESID 565 (K): CB 32.414 32.414 32.167 0.247 RESID 565 (K): H 8.486 8.486 8.230 0.256 RESID 566 (M): N 124.964 124.964 123.252 1.712 RESID 566 (M): HA 4.228 4.228 4.069 0.159 RESID 566 (M): C 175.652 175.652 175.752 -0.100 RESID 566 (M): CA 56.485 56.485 56.950 -0.465 RESID 566 (M): CB 35.011 35.011 32.232 2.779 RESID 566 (M): H 8.202 8.202 8.311 -0.109 RESID 567 (Q): N 121.561 121.561 123.809 -2.248 RESID 567 (Q): HA 4.437 4.437 4.427 0.010 RESID 567 (Q): C 175.809 175.809 175.328 0.481 RESID 567 (Q): CA 54.822 54.822 54.702 0.120 RESID 567 (Q): CB 30.182 30.182 31.370 -1.188 RESID 567 (Q): H 8.489 8.489 8.093 0.396 RESID 568 (D): N 121.881 121.881 125.637 -3.756 RESID 568 (D): HA 4.783 4.783 4.448 0.335 RESID 568 (D): C 176.715 176.715 175.912 0.803 RESID 568 (D): CA 56.167 56.167 56.403 -0.236 RESID 568 (D): CB 40.239 40.239 41.449 -1.210 RESID 568 (D): H 8.780 8.780 8.769 0.011 RESID 569 (A): N 122.696 122.696 127.088 -4.392 RESID 569 (A): HA 4.352 4.352 4.248 0.104 RESID 569 (A): C 175.165 175.165 177.404 -2.239 RESID 569 (A): CA 50.493 50.493 51.752 -1.259 RESID 569 (A): CB 21.735 21.735 20.468 1.267 RESID 569 (A): H 8.463 8.463 8.316 0.147 RESID 570 (E): N 120.083 120.083 117.804 2.279 RESID 570 (E): HA 4.351 4.351 4.456 -0.105 RESID 570 (E): C 174.683 174.683 177.153 -2.470 RESID 570 (E): CA 57.525 57.525 56.483 1.042 RESID 570 (E): CB 27.231 27.231 30.460 -3.229 RESID 570 (E): H 10.398 10.398 8.479 1.919 RESID 571 (I): N 119.363 119.363 120.539 -1.176 RESID 571 (I): HA 4.379 4.379 4.178 0.201 RESID 571 (I): C 174.913 174.913 176.210 -1.297 RESID 571 (I): CA 58.820 58.820 62.423 -3.603 RESID 571 (I): CB 39.586 39.586 38.305 1.281 RESID 571 (I): H 6.526 6.526 8.014 -1.488 RESID 572 (S): N 121.258 121.258 115.616 5.642 RESID 572 (S): HA 4.352 4.352 4.542 -0.190 RESID 572 (S): C 175.617 175.617 174.084 1.533 RESID 572 (S): CA 60.125 60.125 58.832 1.293 RESID 572 (S): CB 63.063 63.063 63.415 -0.352 RESID 572 (S): H 8.618 8.618 7.985 0.633 RESID 573 (G): N 111.836 111.836 111.512 0.324 RESID 573 (G): C 173.828 173.828 172.893 0.935 RESID 573 (G): CA 44.855 44.855 45.360 -0.505 RESID 573 (G): H 8.691 8.691 8.815 -0.124 RESID 574 (Y): N 116.297 116.297 120.222 -3.925 RESID 574 (Y): HA 5.761 5.761 4.855 0.906 RESID 574 (Y): C 175.520 175.520 174.439 1.081 RESID 574 (Y): CA 56.519 56.519 57.052 -0.533 RESID 574 (Y): CB 41.917 41.917 40.720 1.197 RESID 574 (Y): H 7.854 7.854 7.555 0.299 RESID 575 (A): N 126.117 126.117 123.217 2.900 RESID 575 (A): HA 5.407 5.407 5.200 0.207 RESID 575 (A): C 176.096 176.096 175.162 0.934 RESID 575 (A): CA 50.372 50.372 50.127 0.245 RESID 575 (A): CB 24.366 24.366 21.750 2.616 RESID 576 (K): HA 5.710 5.710 5.393 0.317 RESID 576 (K): C 173.794 173.794 174.604 -0.810 RESID 576 (K): CA 55.390 55.390 55.342 0.049 RESID 576 (K): CB 36.941 36.941 36.713 0.228 RESID 577 (I): N 120.000 120.000 122.277 -2.277 RESID 577 (I): HA 4.445 4.445 4.661 -0.216 RESID 577 (I): C 171.242 171.242 173.286 -2.044 RESID 577 (I): CA 60.380 60.380 59.713 0.667 RESID 577 (I): CB 42.316 42.316 42.012 0.304 RESID 577 (I): H 8.041 8.041 8.983 -0.942 RESID 578 (T): N 122.357 122.357 122.048 0.309 RESID 578 (T): HA 5.344 5.344 5.632 -0.288 RESID 578 (T): C 173.601 173.601 173.908 -0.307 RESID 578 (T): CA 61.849 61.849 60.566 1.283 RESID 578 (T): CB 70.593 70.593 71.077 -0.484 RESID 578 (T): H 8.043 8.043 8.222 -0.179 RESID 579 (V): N 126.489 126.489 123.605 2.884 RESID 579 (V): HA 4.140 4.140 4.125 0.015 RESID 579 (V): C 174.015 174.015 173.830 0.185 RESID 579 (V): CA 60.252 60.252 60.594 -0.342 RESID 579 (V): CB 35.153 35.153 35.279 -0.126 RESID 579 (V): H 9.349 9.349 8.508 0.841 RESID 580 (D): N 126.891 126.891 125.308 1.583 RESID 580 (D): HA 4.867 4.867 4.982 -0.115 RESID 580 (D): C 176.752 176.752 176.288 0.464 RESID 580 (D): CA 53.526 53.526 53.261 0.265 RESID 580 (D): CB 41.816 41.816 42.572 -0.756 RESID 580 (D): H 8.616 8.616 8.471 0.145 RESID 581 (I): N 118.893 118.893 118.004 0.889 RESID 581 (I): HA 4.588 4.588 4.364 0.224 RESID 581 (I): C 176.717 176.717 176.215 0.502 RESID 581 (I): CA 60.101 60.101 60.030 0.071 RESID 581 (I): CB 38.055 38.055 39.193 -1.138 RESID 581 (I): H 8.627 8.627 7.683 0.944 RESID 582 (G): N 114.728 114.728 110.187 4.541 RESID 582 (G): C 174.442 174.442 175.007 -0.565 RESID 582 (G): CA 47.605 47.605 45.680 1.925 RESID 582 (G): H 9.075 9.075 7.866 1.209 RESID 583 (S): N 120.404 120.404 117.548 2.856 RESID 583 (S): HA 4.549 4.549 4.019 0.530 RESID 583 (S): C 175.149 175.149 172.866 2.283 RESID 583 (S): CA 58.133 58.133 59.229 -1.096 RESID 583 (S): CB 63.647 63.647 62.837 0.810 RESID 583 (S): H 8.812 8.812 8.104 0.708 RESID 584 (A): N 125.527 125.527 123.010 2.517 RESID 584 (A): HA 4.417 4.417 4.526 -0.109 RESID 584 (A): C 175.867 175.867 175.204 0.663 RESID 584 (A): CA 52.367 52.367 52.140 0.227 RESID 584 (A): CB 20.064 20.064 21.385 -1.321 RESID 584 (A): H 7.820 7.820 8.011 -0.191 RESID 585 (S): N 109.786 109.786 114.931 -5.145 RESID 585 (S): HA 4.564 4.564 4.579 -0.015 RESID 585 (S): C 173.978 173.978 173.936 0.042 RESID 585 (S): CA 58.220 58.220 58.667 -0.447 RESID 585 (S): CB 64.962 64.962 63.731 1.231 RESID 585 (S): H 8.785 8.785 8.508 0.277 RESID 586 (Q): N 116.690 116.690 119.414 -2.724 RESID 586 (Q): HA 5.148 5.148 4.806 0.342 RESID 586 (Q): C 172.923 172.923 173.216 -0.293 RESID 586 (Q): CA 53.996 53.996 55.444 -1.448 RESID 586 (Q): CB 34.540 34.540 32.773 1.767 RESID 586 (Q): H 7.144 7.144 7.577 -0.433 RESID 587 (L): N 123.011 123.011 122.567 0.444 RESID 587 (L): HA 4.668 4.668 5.033 -0.365 RESID 587 (L): C 173.426 173.426 174.246 -0.820 RESID 587 (L): CA 53.378 53.378 54.226 -0.848 RESID 587 (L): CB 47.658 47.658 46.291 1.367 RESID 587 (L): H 9.226 9.226 9.263 -0.037 RESID 588 (E): N 129.185 129.185 123.742 5.443 RESID 588 (E): HA 5.309 5.309 5.586 -0.277 RESID 588 (E): C 175.409 175.409 175.267 0.142 RESID 588 (E): CA 54.650 54.650 54.002 0.648 RESID 588 (E): CB 32.048 32.048 31.743 0.305 RESID 588 (E): H 8.830 8.830 8.488 0.342 RESID 589 (A): N 126.011 126.011 124.966 1.045 RESID 589 (A): HA 5.903 5.903 5.531 0.372 RESID 589 (A): C 174.861 174.861 175.694 -0.833 RESID 589 (A): CA 51.147 51.147 51.502 -0.355 RESID 589 (A): CB 24.857 24.857 23.298 1.559 RESID 589 (A): H 9.748 9.748 8.609 1.139 RESID 590 (A): N 120.783 120.783 123.494 -2.711 RESID 590 (A): HA 4.817 4.817 5.450 -0.633 RESID 590 (A): C 174.731 174.731 175.550 -0.819 RESID 590 (A): CA 51.128 51.128 50.778 0.350 RESID 590 (A): CB 23.100 23.100 22.575 0.525 RESID 590 (A): H 9.392 9.392 8.714 0.678 RESID 591 (F): N 116.572 116.572 118.276 -1.704 RESID 591 (F): HA 6.007 6.007 4.839 1.168 RESID 591 (F): C 175.059 175.059 173.985 1.074 RESID 591 (F): CA 56.456 56.456 56.639 -0.183 RESID 591 (F): CB 43.323 43.323 43.250 0.073 RESID 591 (F): H 8.394 8.394 8.807 -0.413 RESID 592 (N): N 116.166 116.166 121.158 -4.992 RESID 592 (N): HA 5.164 5.164 5.407 -0.243 RESID 592 (N): C 172.073 172.073 174.347 -2.274 RESID 592 (N): CA 53.727 53.727 51.614 2.113 RESID 592 (N): CB 41.232 41.232 41.641 -0.409 RESID 592 (N): H 9.117 9.117 8.538 0.579 RESID 593 (D): N 118.039 118.039 118.939 -0.900 RESID 593 (D): HA 4.219 4.219 4.320 -0.101 RESID 593 (D): C 177.248 177.248 176.972 0.276 RESID 593 (D): CA 52.251 52.251 55.716 -3.465 RESID 593 (D): CB 40.722 40.722 41.154 -0.432 RESID 593 (D): H 7.558 7.558 8.075 -0.517 RESID 594 (G): N 110.622 110.622 107.681 2.941 RESID 594 (G): C 173.126 173.126 173.436 -0.310 RESID 594 (G): CA 45.529 45.529 45.264 0.265 RESID 594 (G): H 8.742 8.742 7.964 0.778 RESID 595 (N): N 120.863 120.863 118.812 2.051 RESID 595 (N): HA 4.757 4.757 4.890 -0.133 RESID 595 (N): C 174.434 174.434 173.809 0.625 RESID 595 (N): CA 52.167 52.167 54.053 -1.886 RESID 595 (N): CB 39.388 39.388 38.746 0.642 RESID 595 (N): H 8.424 8.424 7.845 0.579 RESID 596 (N): N 113.308 113.308 119.282 -5.974 RESID 596 (N): HA 4.230 4.230 4.765 -0.535 RESID 596 (N): C 173.796 173.796 174.442 -0.646 RESID 596 (N): CA 54.425 54.425 54.536 -0.111 RESID 596 (N): CB 38.153 38.153 39.569 -1.416 RESID 596 (N): H 8.744 8.744 8.828 -0.084 RESID 597 (N): N 118.418 118.418 121.446 -3.028 RESID 597 (N): HA 5.118 5.118 5.059 0.059 RESID 597 (N): C 173.474 173.474 173.801 -0.327 RESID 597 (N): CA 53.138 53.138 52.420 0.718 RESID 597 (N): CB 38.622 38.622 38.241 0.381 RESID 597 (N): H 8.032 8.032 8.291 -0.259 RESID 598 (W): N 120.990 120.990 123.754 -2.764 RESID 598 (W): HA 4.856 4.856 5.223 -0.367 RESID 598 (W): C 176.220 176.220 176.780 -0.560 RESID 598 (W): CA 57.233 57.233 56.523 0.710 RESID 598 (W): CB 32.219 32.219 30.063 2.156 RESID 598 (W): H 8.842 8.842 8.059 0.783 RESID 599 (D): N 122.210 122.210 122.955 -0.745 RESID 599 (D): HA 5.247 5.247 4.843 0.404 RESID 599 (D): CA 53.246 53.246 54.766 -1.520 RESID 599 (D): CB 41.898 41.898 41.190 0.708 RESID 599 (D): H 9.831 9.831 8.999 0.832 RESID 600 (S): N 117.252 117.252 116.571 0.681 RESID 600 (S): HA 5.141 5.141 4.414 0.727 RESID 600 (S): CA 55.907 55.907 60.969 -5.062 RESID 600 (S): H 9.328 9.328 8.504 0.824 RESID 601 (N): N 123.197 123.197 117.805 5.392 RESID 601 (N): HA 4.429 4.429 4.773 -0.344 RESID 601 (N): C 176.895 176.895 174.707 2.188 RESID 601 (N): CA 53.093 53.093 53.760 -0.667 RESID 601 (N): CB 39.150 39.150 38.555 0.595 RESID 601 (N): H 8.715 8.715 8.470 0.245 RESID 602 (N): N 116.099 116.099 118.180 -2.081 RESID 602 (N): HA 4.444 4.444 4.427 0.017 RESID 602 (N): C 176.304 176.304 174.459 1.845 RESID 602 (N): CA 54.465 54.465 56.054 -1.589 RESID 602 (N): CB 37.277 37.277 37.791 -0.514 RESID 602 (N): H 9.184 9.184 8.611 0.573 RESID 603 (T): N 110.445 110.445 114.060 -3.615 RESID 603 (T): HA 3.835 3.835 4.320 -0.485 RESID 603 (T): C 173.186 173.186 172.815 0.371 RESID 603 (T): CA 65.006 65.006 62.821 2.186 RESID 603 (T): CB 69.653 69.653 68.813 0.840 RESID 603 (T): H 7.829 7.829 8.173 -0.344 RESID 604 (K): N 121.909 121.909 121.645 0.264 RESID 604 (K): HA 4.137 4.137 4.501 -0.364 RESID 604 (K): C 177.262 177.262 175.139 2.123 RESID 604 (K): CA 57.767 57.767 55.852 1.915 RESID 604 (K): CB 32.376 32.376 33.008 -0.632 RESID 604 (K): H 7.714 7.714 7.883 -0.169 RESID 605 (N): N 108.823 108.823 118.076 -9.253 RESID 605 (N): HA 3.940 3.940 4.434 -0.494 RESID 605 (N): C 171.742 171.742 174.463 -2.721 RESID 605 (N): CA 54.159 54.159 53.951 0.208 RESID 605 (N): CB 39.027 39.027 38.815 0.213 RESID 605 (N): H 8.274 8.274 8.075 0.199 RESID 606 (Y): N 117.628 117.628 116.224 1.404 RESID 606 (Y): HA 4.827 4.827 4.577 0.250 RESID 606 (Y): C 174.468 174.468 174.008 0.460 RESID 606 (Y): CA 57.569 57.569 56.873 0.696 RESID 606 (Y): CB 41.555 41.555 41.470 0.085 RESID 606 (Y): H 9.055 9.055 8.352 0.703 RESID 607 (L): N 121.811 121.811 117.814 3.997 RESID 607 (L): HA 5.303 5.303 4.546 0.757 RESID 607 (L): C 175.673 175.673 175.197 0.476 RESID 607 (L): CA 53.244 53.244 54.182 -0.938 RESID 607 (L): CB 43.971 43.971 42.805 1.166 RESID 607 (L): H 7.983 7.983 8.120 -0.137 RESID 608 (F): N 121.390 121.390 121.221 0.169 RESID 608 (F): HA 4.827 4.827 4.956 -0.129 RESID 608 (F): C 175.786 175.786 174.940 0.846 RESID 608 (F): CA 56.851 56.851 56.643 0.208 RESID 608 (F): CB 42.563 42.563 42.679 -0.116 RESID 608 (F): H 9.240 9.240 8.982 0.258 RESID 609 (S): N 117.589 117.589 116.031 1.558 RESID 609 (S): HA 4.979 4.979 4.737 0.242 RESID 609 (S): C 173.269 173.269 173.952 -0.683 RESID 609 (S): CA 57.811 57.811 56.023 1.788 RESID 609 (S): CB 64.856 64.856 64.546 0.310 RESID 609 (S): H 8.948 8.948 8.754 0.194 RESID 610 (T): N 112.845 112.845 112.935 -0.090 RESID 610 (T): HA 3.871 3.871 4.376 -0.505 RESID 610 (T): C 174.439 174.439 175.549 -1.110 RESID 610 (T): CA 64.353 64.353 63.312 1.041 RESID 610 (T): CB 69.421 69.421 69.396 0.025 RESID 611 (G): N 112.157 112.157 111.317 0.840 RESID 611 (G): C 174.430 174.430 172.909 1.521 RESID 611 (G): CA 43.866 43.866 44.842 -0.976 RESID 611 (G): H 8.468 8.468 8.255 0.213 RESID 612 (T): N 120.992 120.992 119.745 1.247 RESID 612 (T): HA 5.483 5.483 4.732 0.751 RESID 612 (T): C 174.819 174.819 173.312 1.507 RESID 612 (T): CA 62.563 62.563 61.887 0.676 RESID 612 (T): CB 70.093 70.093 71.328 -1.235 RESID 612 (T): H 8.736 8.736 8.276 0.460 RESID 613 (S): N 122.602 122.602 119.854 2.748 RESID 613 (S): HA 5.489 5.489 4.949 0.540 RESID 613 (S): C 172.064 172.064 172.927 -0.863 RESID 613 (S): CA 58.813 58.813 57.437 1.376 RESID 613 (S): CB 67.694 67.694 66.388 1.306 RESID 613 (S): H 9.051 9.051 9.101 -0.050 RESID 614 (T): N 117.759 117.759 120.353 -2.594 RESID 614 (T): HA 5.256 5.256 5.071 0.185 RESID 614 (T): C 173.632 173.632 172.840 0.792 RESID 614 (T): CA 62.724 62.724 62.158 0.566 RESID 614 (T): CB 70.908 70.908 71.409 -0.501 RESID 614 (T): H 9.523 9.523 8.497 1.026 RESID 615 (Y): N 131.519 131.519 128.425 3.094 RESID 615 (Y): HA 5.213 5.213 4.609 0.604 RESID 615 (Y): C 172.999 172.999 174.394 -1.395 RESID 615 (Y): CA 57.163 57.163 57.336 -0.173 RESID 615 (Y): CB 41.569 41.569 41.211 0.358 RESID 615 (Y): H 10.029 10.029 9.590 0.439 RESID 616 (T): N 124.674 124.674 123.497 1.177 RESID 616 (T): HA 4.370 4.370 4.874 -0.504 RESID 616 (T): CA 58.725 58.725 59.753 -1.028 RESID 616 (T): CB 70.070 70.070 69.562 0.508 RESID 616 (T): H 8.027 8.027 8.909 -0.882 RESID 617 (P): HA 4.092 4.092 4.535 -0.443 RESID 617 (P): C 177.011 177.011 176.913 0.098 RESID 617 (P): CA 62.887 62.887 62.247 0.640 RESID 617 (P): CB 32.324 32.324 32.667 -0.343 RESID 618 (G): N 108.881 108.881 108.021 0.860 RESID 618 (G): C 173.673 173.673 174.261 -0.588 RESID 618 (G): CA 43.996 43.996 44.942 -0.946 RESID 618 (G): H 8.261 8.261 7.999 0.262 RESID 619 (S): N 114.743 114.743 113.748 0.995 RESID 619 (S): HA 4.537 4.537 4.396 0.141 RESID 619 (S): C 175.706 175.706 174.927 0.779 RESID 619 (S): CA 57.617 57.617 59.519 -1.902 RESID 619 (S): CB 64.294 64.294 64.143 0.151 RESID 619 (S): H 8.380 8.380 8.353 0.027 RESID 620 (N): N 121.360 121.360 121.544 -0.184 RESID 620 (N): HA 4.412 4.412 4.896 -0.484 RESID 620 (N): C 175.289 175.289 174.761 0.528 RESID 620 (N): CA 54.353 54.353 52.401 1.952 RESID 620 (N): CB 37.733 37.733 37.748 -0.015 RESID 620 (N): H 9.296 9.296 8.287 1.009 RESID 621 (G): N 105.883 105.883 107.838 -1.955 RESID 621 (G): C 174.510 174.510 173.598 0.912 RESID 621 (G): CA 45.229 45.229 46.173 -0.945 RESID 621 (G): H 8.528 8.528 7.946 0.582 RESID 622 (A): N 123.803 123.803 121.840 1.963 RESID 622 (A): HA 4.416 4.416 4.554 -0.138 RESID 622 (A): C 176.820 176.820 176.338 0.482 RESID 622 (A): CA 51.851 51.851 50.710 1.141 RESID 622 (A): CB 19.804 19.804 20.330 -0.526 RESID 622 (A): H 7.486 7.486 7.929 -0.443 RESID 623 (A): N 123.284 123.284 127.009 -3.725 RESID 623 (A): HA 4.590 4.590 4.271 0.319 RESID 623 (A): C 178.770 178.770 177.664 1.106 RESID 623 (A): CA 52.627 52.627 53.202 -0.575 RESID 623 (A): CB 20.087 20.087 19.302 0.785 RESID 623 (A): H 8.397 8.397 8.717 -0.320 RESID 624 (G): N 108.970 108.970 111.283 -2.313 RESID 624 (G): C 173.156 173.156 173.152 0.004 RESID 624 (G): CA 44.857 44.857 44.770 0.087 RESID 624 (G): H 8.438 8.438 8.688 -0.250 RESID 625 (T): N 108.929 108.929 112.398 -3.469 RESID 625 (T): HA 4.603 4.603 4.354 0.249 RESID 625 (T): C 172.765 172.765 172.407 0.358 RESID 625 (T): CA 60.350 60.350 60.923 -0.573 RESID 625 (T): CB 72.295 72.295 72.182 0.113 RESID 625 (T): H 7.833 7.833 7.889 -0.056 RESID 626 (I): N 123.623 123.623 119.907 3.716 RESID 626 (I): HA 4.817 4.817 4.964 -0.147 RESID 626 (I): C 175.596 175.596 175.176 0.420 RESID 626 (I): CA 61.049 61.049 59.468 1.581 RESID 626 (I): CB 41.178 41.178 39.834 1.345 RESID 626 (I): H 8.594 8.594 8.093 0.501 RESID 627 (R): N 127.431 127.431 127.325 0.106 RESID 627 (R): HA 4.935 4.935 4.676 0.259 RESID 627 (R): C 175.183 175.183 175.043 0.140 RESID 627 (R): CA 53.768 53.768 54.066 -0.298 RESID 627 (R): CB 33.776 33.776 33.065 0.711 RESID 627 (R): H 8.979 8.979 8.838 0.141 RESID 628 (T): N 118.452 118.452 118.357 0.095 RESID 628 (T): HA 4.410 4.410 4.446 -0.036 RESID 628 (T): C 174.845 174.845 175.105 -0.260 RESID 628 (T): CA 63.962 63.962 61.740 2.222 RESID 628 (T): CB 69.488 69.488 69.118 0.370 RESID 628 (T): H 8.697 8.697 8.383 0.314 RESID 629 (G): N 114.137 114.137 109.653 4.484 RESID 629 (G): C 171.903 171.903 172.931 -1.028 RESID 629 (G): CA 43.747 43.747 44.371 -0.624 RESID 629 (G): H 8.626 8.626 8.101 0.525 RESID 630 (A): N 120.627 120.627 124.599 -3.972 RESID 630 (A): HA 3.692 3.692 4.182 -0.490 RESID 630 (A): CA 49.428 49.428 50.834 -1.406 RESID 630 (A): CB 18.071 18.071 18.310 -0.239 RESID 630 (A): H 7.980 7.980 8.196 -0.216 RESID 631 (P): HA 4.125 4.125 4.601 -0.476 RESID 631 (P): C 175.721 175.721 176.074 -0.353 RESID 631 (P): CA 62.940 62.940 62.456 0.484 RESID 631 (P): CB 31.745 31.745 32.961 -1.216 RESID 632 (S): N 113.689 113.689 115.312 -1.623 RESID 632 (S): HA 4.295 4.295 4.325 -0.030 RESID 632 (S): C 173.816 173.816 174.228 -0.412 RESID 632 (S): CA 57.689 57.689 58.458 -0.769 RESID 632 (S): CB 64.133 64.133 63.338 0.795 RESID 632 (S): H 7.969 7.969 8.114 -0.145 N HA C CA CB H RESID 532 (T): -2.266 -0.089 0.396 -0.137 -0.494 0.047 RESID 533 (T): 0.047 0.046 0.210 -1.934 0.469 -0.344 RESID 534 (N): -0.736 -0.173 0.187 0.870 -2.202 0.216 RESID 535 (K): 1.660 0.267 1.516 -0.313 -0.572 0.110 RESID 536 (V): 3.033 0.070 1.103 1.422 -0.460 -0.019 RESID 537 (T): 0.052 0.509 -0.493 -1.194 0.269 0.797 RESID 538 (V): 0.154 -0.202 1.091 -0.519 0.805 -0.371 RESID 539 (Y): -3.127 -0.123 -0.581 0.560 -1.030 0.203 RESID 540 (Y): -1.048 -0.734 -0.762 2.089 0.791 0.666 RESID 541 (K): 5.609 -0.433 -2.002 1.180 -0.913 -0.002 RESID 542 (K): -2.284 -0.129 4.374 -3.621 -1.135 -0.073 RESID 543 (G): -0.042 ----- -0.131 2.105 ----- -0.474 RESID 544 (F): 1.575 0.387 -1.415 -1.290 -0.902 0.332 RESID 545 (N): 0.310 -0.142 1.708 0.894 0.269 -0.222 RESID 546 (S): 1.952 0.064 ----- -2.754 -0.385 ----- RESID 547 (P): ----- 0.272 0.168 0.310 0.494 ----- RESID 548 (Y): 0.713 0.726 -0.652 -2.132 0.711 1.145 RESID 549 (I): -0.822 0.538 -1.938 0.180 1.072 ----- RESID 550 (H): 5.340 0.640 1.738 -0.030 2.397 0.812 RESID 551 (Y): -0.563 0.529 0.680 1.907 1.326 -0.235 RESID 552 (R): -1.808 0.064 ----- -0.487 0.175 -0.230 RESID 553 (P): ----- 0.097 -0.349 0.225 -0.914 ----- RESID 554 (A): 2.565 0.020 1.809 -0.650 -0.690 0.082 RESID 555 (G): 7.587 ----- 1.303 0.937 ----- 0.757 RESID 556 (G): -1.302 ----- 0.217 -1.146 ----- 0.607 RESID 557 (S): 3.768 0.008 1.536 0.729 0.391 0.994 RESID 558 (W): 3.574 -0.304 1.754 0.953 0.114 -0.185 RESID 559 (T): -6.734 -0.446 0.237 -1.322 0.520 -0.838 RESID 560 (A): -1.335 0.238 1.940 -0.295 -0.640 0.027 RESID 561 (A): 2.694 -0.073 ----- 1.777 -2.392 0.587 RESID 562 (P): ----- -0.349 -3.561 1.404 0.042 ----- RESID 563 (G): 2.586 ----- -0.366 -2.279 ----- 1.200 RESID 564 (V): 5.708 0.006 0.423 1.361 -0.595 ----- RESID 565 (K): 4.727 -0.578 0.691 2.314 0.247 0.256 RESID 566 (M): 1.712 0.159 -0.100 -0.465 2.779 -0.109 RESID 567 (Q): -2.248 0.010 0.481 0.120 -1.188 0.396 RESID 568 (D): -3.756 0.335 0.803 -0.236 -1.210 0.011 RESID 569 (A): -4.392 0.104 -2.239 -1.259 1.267 0.147 RESID 570 (E): 2.279 -0.105 -2.470 1.042 -3.229 1.919 RESID 571 (I): -1.176 0.201 -1.297 -3.603 1.281 -1.488 RESID 572 (S): 5.642 -0.190 1.533 1.293 -0.352 0.633 RESID 573 (G): 0.324 ----- 0.935 -0.505 ----- -0.124 RESID 574 (Y): -3.925 0.906 1.081 -0.533 1.197 0.299 RESID 575 (A): 2.900 0.207 0.934 0.245 2.616 ----- RESID 576 (K): ----- 0.317 -0.810 0.049 0.228 ----- RESID 577 (I): -2.277 -0.216 -2.044 0.667 0.304 -0.942 RESID 578 (T): 0.309 -0.288 -0.307 1.283 -0.484 -0.179 RESID 579 (V): 2.884 0.015 0.185 -0.342 -0.126 0.841 RESID 580 (D): 1.583 -0.115 0.464 0.265 -0.756 0.145 RESID 581 (I): 0.889 0.224 0.502 0.071 -1.138 0.944 RESID 582 (G): 4.541 ----- -0.565 1.925 ----- 1.209 RESID 583 (S): 2.856 0.530 2.283 -1.096 0.810 0.708 RESID 584 (A): 2.517 -0.109 0.663 0.227 -1.321 -0.191 RESID 585 (S): -5.145 -0.015 0.042 -0.447 1.231 0.277 RESID 586 (Q): -2.724 0.342 -0.293 -1.448 1.767 -0.433 RESID 587 (L): 0.444 -0.365 -0.820 -0.848 1.367 -0.037 RESID 588 (E): 5.443 -0.277 0.142 0.648 0.305 0.342 RESID 589 (A): 1.045 0.372 -0.833 -0.355 1.559 1.139 RESID 590 (A): -2.711 -0.633 -0.819 0.350 0.525 0.678 RESID 591 (F): -1.704 1.168 1.074 -0.183 0.073 -0.413 RESID 592 (N): -4.992 -0.243 -2.274 2.113 -0.409 0.579 RESID 593 (D): -0.900 -0.101 0.276 -3.465 -0.432 -0.517 RESID 594 (G): 2.941 ----- -0.310 0.265 ----- 0.778 RESID 595 (N): 2.051 -0.133 0.625 -1.886 0.642 0.579 RESID 596 (N): -5.974 -0.535 -0.646 -0.111 -1.416 -0.084 RESID 597 (N): -3.028 0.059 -0.327 0.718 0.381 -0.259 RESID 598 (W): -2.764 -0.367 -0.560 0.710 2.156 0.783 RESID 599 (D): -0.745 0.404 ----- -1.520 0.708 0.832 RESID 600 (S): 0.681 0.727 ----- -5.062 ----- 0.824 RESID 601 (N): 5.392 -0.344 2.188 -0.667 0.595 0.245 RESID 602 (N): -2.081 0.017 1.845 -1.589 -0.514 0.573 RESID 603 (T): -3.615 -0.485 0.371 2.186 0.840 -0.344 RESID 604 (K): 0.264 -0.364 2.123 1.915 -0.632 -0.169 RESID 605 (N): -9.253 -0.494 -2.721 0.208 0.213 0.199 RESID 606 (Y): 1.404 0.250 0.460 0.696 0.085 0.703 RESID 607 (L): 3.997 0.757 0.476 -0.938 1.166 -0.137 RESID 608 (F): 0.169 -0.129 0.846 0.208 -0.116 0.258 RESID 609 (S): 1.558 0.242 -0.683 1.788 0.310 0.194 RESID 610 (T): -0.090 -0.505 -1.110 1.041 0.025 ----- RESID 611 (G): 0.840 ----- 1.521 -0.976 ----- 0.213 RESID 612 (T): 1.247 0.751 1.507 0.676 -1.235 0.460 RESID 613 (S): 2.748 0.540 -0.863 1.376 1.306 -0.050 RESID 614 (T): -2.594 0.185 0.792 0.566 -0.501 1.026 RESID 615 (Y): 3.094 0.604 -1.395 -0.173 0.358 0.439 RESID 616 (T): 1.177 -0.504 ----- -1.028 0.508 -0.882 RESID 617 (P): ----- -0.443 0.098 0.640 -0.343 ----- RESID 618 (G): 0.860 ----- -0.588 -0.946 ----- 0.262 RESID 619 (S): 0.995 0.141 0.779 -1.902 0.151 0.027 RESID 620 (N): -0.184 -0.484 0.528 1.952 -0.015 1.009 RESID 621 (G): -1.955 ----- 0.912 -0.945 ----- 0.582 RESID 622 (A): 1.963 -0.138 0.482 1.141 -0.526 -0.443 RESID 623 (A): -3.725 0.319 1.106 -0.575 0.785 -0.320 RESID 624 (G): -2.313 ----- 0.004 0.087 ----- -0.250 RESID 625 (T): -3.469 0.249 0.358 -0.573 0.113 -0.056 RESID 626 (I): 3.716 -0.147 0.420 1.581 1.345 0.501 RESID 627 (R): 0.106 0.259 0.140 -0.298 0.711 0.141 RESID 628 (T): 0.095 -0.036 -0.260 2.222 0.370 0.314 RESID 629 (G): 4.484 ----- -1.028 -0.624 ----- 0.525 RESID 630 (A): -3.972 -0.490 ----- -1.406 -0.239 -0.216 RESID 631 (P): ----- -0.476 -0.353 0.484 -1.216 ----- RESID 632 (S): -1.623 -0.030 -0.412 -0.769 0.795 -0.145 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 95 Average Difference: -0.246 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 113 Average Difference: -0.036 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 95 Average Difference: -0.160 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 102 Average Difference: 0.041 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 88 Average Difference: -0.116 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 90 Average Difference: -0.220 +/- 0.552 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 173.163 1.146 RESID 531 (G): CA 45.176 45.176 45.005 0.171 RESID 532 (T): N 113.802 113.802 114.017 -0.215 RESID 532 (T): HA 4.429 4.429 4.404 0.025 RESID 532 (T): C 174.430 174.430 172.941 1.489 RESID 532 (T): CA 61.577 61.577 61.589 -0.012 RESID 532 (T): CB 69.849 69.849 71.024 -1.175 RESID 532 (T): H 8.140 8.140 8.118 0.022 RESID 533 (T): N 115.407 115.407 114.763 0.644 RESID 533 (T): HA 4.350 4.350 4.608 -0.258 RESID 533 (T): C 173.831 173.831 172.749 1.082 RESID 533 (T): CA 60.266 60.266 61.103 -0.837 RESID 533 (T): CB 69.788 69.788 71.067 -1.279 RESID 533 (T): H 8.019 8.019 8.205 -0.186 RESID 534 (N): N 121.822 121.822 118.646 3.176 RESID 534 (N): HA 4.836 4.836 5.038 -0.202 RESID 534 (N): C 174.057 174.057 173.845 0.212 RESID 534 (N): CA 52.686 52.686 51.898 0.788 RESID 534 (N): CB 39.156 39.156 41.005 -1.849 RESID 534 (N): H 8.863 8.863 8.694 0.169 RESID 535 (K): N 119.369 119.369 118.377 0.992 RESID 535 (K): HA 5.185 5.185 5.138 0.047 RESID 535 (K): C 175.924 175.924 174.976 0.948 RESID 535 (K): CA 54.531 54.531 55.080 -0.549 RESID 535 (K): CB 36.016 36.016 36.457 -0.441 RESID 535 (K): H 8.347 8.347 8.326 0.021 RESID 536 (V): N 123.112 123.112 118.082 5.030 RESID 536 (V): HA 4.573 4.573 4.642 -0.069 RESID 536 (V): C 174.602 174.602 174.769 -0.167 RESID 536 (V): CA 61.145 61.145 60.183 0.962 RESID 536 (V): CB 34.773 34.773 32.602 2.171 RESID 536 (V): H 8.828 8.828 9.011 -0.183 RESID 537 (T): N 125.255 125.255 124.334 0.921 RESID 537 (T): HA 5.396 5.396 5.422 -0.026 RESID 537 (T): C 173.129 173.129 173.847 -0.718 RESID 537 (T): CA 61.611 61.611 61.832 -0.221 RESID 537 (T): CB 70.113 70.113 69.816 0.298 RESID 537 (T): H 8.914 8.914 8.736 0.178 RESID 538 (V): N 126.696 126.696 126.639 0.057 RESID 538 (V): HA 4.534 4.534 4.865 -0.331 RESID 538 (V): C 175.565 175.565 174.512 1.053 RESID 538 (V): CA 60.879 60.879 60.548 0.331 RESID 538 (V): CB 35.179 35.179 33.912 1.267 RESID 538 (V): H 8.585 8.585 8.914 -0.329 RESID 539 (Y): N 124.488 124.488 127.572 -3.084 RESID 539 (Y): HA 5.258 5.258 5.261 -0.003 RESID 539 (Y): C 174.309 174.309 174.757 -0.448 RESID 539 (Y): CA 57.266 57.266 57.061 0.205 RESID 539 (Y): CB 40.410 40.410 41.035 -0.625 RESID 539 (Y): H 9.111 9.111 9.365 -0.254 RESID 540 (Y): N 125.848 125.848 125.557 0.291 RESID 540 (Y): HA 5.026 5.026 5.569 -0.543 RESID 540 (Y): C 173.346 173.346 174.149 -0.803 RESID 540 (Y): CA 56.602 56.602 55.672 0.930 RESID 540 (Y): CB 42.958 42.958 42.902 0.056 RESID 540 (Y): H 9.580 9.580 9.043 0.537 RESID 541 (K): N 131.489 131.489 128.048 3.441 RESID 541 (K): HA 3.452 3.452 3.941 -0.489 RESID 541 (K): C 172.904 172.904 174.927 -2.023 RESID 541 (K): CA 55.715 55.715 55.314 0.401 RESID 541 (K): CB 33.097 33.097 32.871 0.226 RESID 541 (K): H 8.406 8.406 7.970 0.436 RESID 542 (K): N 125.132 125.132 127.846 -2.714 RESID 542 (K): HA 3.938 3.938 4.237 -0.299 RESID 542 (K): C 180.078 180.078 175.887 4.191 RESID 542 (K): CA 52.436 52.436 56.153 -3.717 RESID 542 (K): CB 31.605 31.605 32.982 -1.377 RESID 542 (K): H 7.515 7.515 7.887 -0.372 RESID 543 (G): N 112.724 112.724 112.623 0.101 RESID 543 (G): C 174.151 174.151 173.066 1.085 RESID 543 (G): CA 46.290 46.290 44.526 1.764 RESID 543 (G): H 7.629 7.629 8.048 -0.419 RESID 544 (F): N 121.583 121.583 120.668 0.915 RESID 544 (F): HA 4.722 4.722 4.803 -0.081 RESID 544 (F): C 175.876 175.876 176.656 -0.780 RESID 544 (F): CA 57.110 57.110 60.764 -3.654 RESID 544 (F): CB 38.391 38.391 40.415 -2.024 RESID 544 (F): H 8.557 8.557 8.862 -0.305 RESID 545 (N): N 117.559 117.559 114.215 3.344 RESID 545 (N): HA 4.464 4.464 4.816 -0.352 RESID 545 (N): C 176.289 176.289 174.909 1.380 RESID 545 (N): CA 56.420 56.420 53.480 2.940 RESID 545 (N): CB 39.263 39.263 39.985 -0.722 RESID 545 (N): H 8.561 8.561 8.259 0.302 RESID 546 (S): N 112.901 112.901 114.539 -1.638 RESID 546 (S): HA 4.862 4.862 4.687 0.175 RESID 546 (S): CA 53.586 53.586 57.034 -3.448 RESID 546 (S): CB 63.708 63.708 64.033 -0.325 RESID 547 (P): HA 4.593 4.593 4.694 -0.101 RESID 547 (P): C 175.806 175.806 175.579 0.227 RESID 547 (P): CA 62.521 62.521 62.316 0.205 RESID 547 (P): CB 32.663 32.663 32.522 0.141 RESID 548 (Y): N 122.230 122.230 119.598 2.632 RESID 548 (Y): HA 4.877 4.877 4.459 0.418 RESID 548 (Y): C 174.660 174.660 174.434 0.226 RESID 548 (Y): CA 56.660 56.660 57.946 -1.286 RESID 548 (Y): CB 40.462 40.462 42.489 -2.027 RESID 548 (Y): H 9.141 9.141 7.979 1.162 RESID 549 (I): N 118.425 118.425 118.479 -0.054 RESID 549 (I): HA 5.072 5.072 4.594 0.478 RESID 549 (I): C 171.422 171.422 173.094 -1.672 RESID 549 (I): CA 58.429 58.429 58.894 -0.465 RESID 549 (I): CB 41.756 41.756 41.628 0.128 RESID 550 (H): N 133.248 133.248 126.642 6.606 RESID 550 (H): HA 5.363 5.363 4.630 0.733 RESID 550 (H): C 174.988 174.988 173.272 1.716 RESID 550 (H): CA 53.915 53.915 54.049 -0.134 RESID 550 (H): CB 34.774 34.774 32.398 2.376 RESID 550 (H): H 8.956 8.956 8.092 0.864 RESID 551 (Y): N 121.831 121.831 122.778 -0.947 RESID 551 (Y): HA 6.183 6.183 5.401 0.782 RESID 551 (Y): C 173.934 173.934 173.304 0.630 RESID 551 (Y): CA 56.668 56.668 54.684 1.984 RESID 551 (Y): CB 42.718 42.718 41.239 1.479 RESID 551 (Y): H 8.204 8.204 8.203 0.001 RESID 552 (R): N 115.619 115.619 118.343 -2.724 RESID 552 (R): HA 4.762 4.762 4.686 0.076 RESID 552 (R): CA 52.480 52.480 52.639 -0.159 RESID 552 (R): CB 32.038 32.038 33.192 -1.154 RESID 552 (R): H 8.674 8.674 8.887 -0.213 RESID 553 (P): HA 4.556 4.556 4.484 0.072 RESID 553 (P): C 176.736 176.736 176.880 -0.144 RESID 553 (P): CA 62.352 62.352 62.234 0.118 RESID 553 (P): CB 31.880 31.880 32.753 -0.873 RESID 554 (A): N 125.908 125.908 124.755 1.153 RESID 554 (A): HA 4.022 4.022 3.899 0.123 RESID 554 (A): C 179.217 179.217 178.847 0.370 RESID 554 (A): CA 54.085 54.085 54.440 -0.354 RESID 554 (A): CB 18.232 18.232 18.869 -0.637 RESID 554 (A): H 8.293 8.293 8.103 0.190 RESID 555 (G): N 111.766 111.766 105.560 6.206 RESID 555 (G): C 174.796 174.796 173.450 1.346 RESID 555 (G): CA 45.641 45.641 44.903 0.738 RESID 555 (G): H 8.602 8.602 7.969 0.633 RESID 556 (G): N 109.512 109.512 111.248 -1.736 RESID 556 (G): C 173.368 173.368 173.201 0.167 RESID 556 (G): CA 44.206 44.206 45.548 -1.342 RESID 556 (G): H 8.494 8.494 7.991 0.503 RESID 557 (S): N 117.962 117.962 114.276 3.686 RESID 557 (S): HA 4.690 4.690 4.559 0.131 RESID 557 (S): C 173.656 173.656 172.438 1.218 RESID 557 (S): CA 57.492 57.492 56.959 0.533 RESID 557 (S): CB 64.803 64.803 64.408 0.395 RESID 557 (S): H 8.681 8.681 7.648 1.033 RESID 558 (W): N 123.928 123.928 122.013 1.915 RESID 558 (W): HA 4.452 4.452 4.746 -0.294 RESID 558 (W): C 178.891 178.891 176.772 2.119 RESID 558 (W): CA 58.074 58.074 56.532 1.542 RESID 558 (W): CB 30.706 30.706 30.624 0.082 RESID 558 (W): H 8.392 8.392 8.542 -0.150 RESID 559 (T): N 111.067 111.067 119.877 -8.810 RESID 559 (T): HA 4.037 4.037 4.267 -0.230 RESID 559 (T): C 174.782 174.782 174.621 0.161 RESID 559 (T): CA 61.321 61.321 63.534 -2.213 RESID 559 (T): CB 70.561 70.561 69.676 0.885 RESID 559 (T): H 7.953 7.953 8.456 -0.503 RESID 560 (A): N 123.046 123.046 124.463 -1.417 RESID 560 (A): HA 4.451 4.451 4.196 0.255 RESID 560 (A): C 178.493 178.493 176.636 1.857 RESID 560 (A): CA 51.914 51.914 52.107 -0.193 RESID 560 (A): CB 17.999 17.999 18.692 -0.693 RESID 560 (A): H 8.437 8.437 8.369 0.068 RESID 561 (A): N 129.644 129.644 127.935 1.709 RESID 561 (A): HA 3.941 3.941 3.914 0.027 RESID 561 (A): CA 51.756 51.756 50.026 1.730 RESID 561 (A): CB 16.150 16.150 18.348 -2.198 RESID 561 (A): H 8.828 8.828 8.187 0.641 RESID 562 (P): HA 3.898 3.898 4.284 -0.386 RESID 562 (P): C 173.280 173.280 176.556 -3.276 RESID 562 (P): CA 63.439 63.439 61.994 1.445 RESID 562 (P): CB 33.511 33.511 33.429 0.082 RESID 563 (G): N 112.224 112.224 109.248 2.976 RESID 563 (G): C 173.977 173.977 174.337 -0.360 RESID 563 (G): CA 43.949 43.949 45.723 -1.774 RESID 563 (G): H 8.763 8.763 7.903 0.860 RESID 564 (V): N 123.427 123.427 118.408 5.019 RESID 564 (V): HA 4.401 4.401 4.578 -0.177 RESID 564 (V): C 174.734 174.734 174.662 0.072 RESID 564 (V): CA 60.888 60.888 60.388 0.500 RESID 564 (V): CB 34.901 34.901 35.430 -0.529 RESID 565 (K): N 128.212 128.212 123.831 4.381 RESID 565 (K): HA 3.109 3.109 3.672 -0.563 RESID 565 (K): C 176.437 176.437 176.354 0.083 RESID 565 (K): CA 57.187 57.187 55.510 1.677 RESID 565 (K): CB 32.414 32.414 31.920 0.494 RESID 565 (K): H 8.486 8.486 8.421 0.065 RESID 566 (M): N 124.964 124.964 122.157 2.807 RESID 566 (M): HA 4.228 4.228 4.157 0.071 RESID 566 (M): C 175.652 175.652 176.023 -0.371 RESID 566 (M): CA 56.485 56.485 56.989 -0.504 RESID 566 (M): CB 35.011 35.011 32.639 2.373 RESID 566 (M): H 8.202 8.202 8.502 -0.300 RESID 567 (Q): N 121.561 121.561 122.189 -0.628 RESID 567 (Q): HA 4.437 4.437 4.485 -0.048 RESID 567 (Q): C 175.809 175.809 175.421 0.388 RESID 567 (Q): CA 54.822 54.822 54.452 0.370 RESID 567 (Q): CB 30.182 30.182 30.704 -0.522 RESID 567 (Q): H 8.489 8.489 8.126 0.363 RESID 568 (D): N 121.881 121.881 125.190 -3.309 RESID 568 (D): HA 4.783 4.783 4.368 0.415 RESID 568 (D): C 176.715 176.715 174.944 1.771 RESID 568 (D): CA 56.167 56.167 55.515 0.652 RESID 568 (D): CB 40.239 40.239 41.242 -1.003 RESID 568 (D): H 8.780 8.780 8.698 0.082 RESID 569 (A): N 122.696 122.696 126.188 -3.492 RESID 569 (A): HA 4.352 4.352 4.263 0.089 RESID 569 (A): C 175.165 175.165 177.214 -2.049 RESID 569 (A): CA 50.493 50.493 51.667 -1.174 RESID 569 (A): CB 21.735 21.735 20.628 1.107 RESID 569 (A): H 8.463 8.463 8.510 -0.047 RESID 570 (E): N 120.083 120.083 117.930 2.153 RESID 570 (E): HA 4.351 4.351 4.478 -0.127 RESID 570 (E): C 174.683 174.683 176.917 -2.234 RESID 570 (E): CA 57.525 57.525 56.611 0.914 RESID 570 (E): CB 27.231 27.231 30.473 -3.242 RESID 570 (E): H 10.398 10.398 8.583 1.815 RESID 571 (I): N 119.363 119.363 120.222 -0.859 RESID 571 (I): HA 4.379 4.379 4.038 0.341 RESID 571 (I): C 174.913 174.913 176.361 -1.448 RESID 571 (I): CA 58.820 58.820 63.032 -4.212 RESID 571 (I): CB 39.586 39.586 38.434 1.151 RESID 571 (I): H 6.526 6.526 7.878 -1.352 RESID 572 (S): N 121.258 121.258 114.479 6.779 RESID 572 (S): HA 4.352 4.352 4.636 -0.284 RESID 572 (S): C 175.617 175.617 174.307 1.310 RESID 572 (S): CA 60.125 60.125 58.673 1.452 RESID 572 (S): CB 63.063 63.063 63.313 -0.250 RESID 572 (S): H 8.618 8.618 8.255 0.363 RESID 573 (G): N 111.836 111.836 112.044 -0.208 RESID 573 (G): C 173.828 173.828 173.166 0.662 RESID 573 (G): CA 44.855 44.855 45.292 -0.437 RESID 573 (G): H 8.691 8.691 8.764 -0.073 RESID 574 (Y): N 116.297 116.297 120.256 -3.959 RESID 574 (Y): HA 5.761 5.761 4.860 0.901 RESID 574 (Y): C 175.520 175.520 174.321 1.199 RESID 574 (Y): CA 56.519 56.519 57.290 -0.771 RESID 574 (Y): CB 41.917 41.917 40.959 0.958 RESID 574 (Y): H 7.854 7.854 7.587 0.267 RESID 575 (A): N 126.117 126.117 123.498 2.619 RESID 575 (A): HA 5.407 5.407 4.775 0.632 RESID 575 (A): C 176.096 176.096 175.158 0.938 RESID 575 (A): CA 50.372 50.372 50.691 -0.319 RESID 575 (A): CB 24.366 24.366 21.620 2.745 RESID 576 (K): HA 5.710 5.710 5.370 0.340 RESID 576 (K): C 173.794 173.794 174.744 -0.950 RESID 576 (K): CA 55.390 55.390 55.033 0.357 RESID 576 (K): CB 36.941 36.941 36.084 0.857 RESID 577 (I): N 120.000 120.000 117.563 2.437 RESID 577 (I): HA 4.445 4.445 4.578 -0.133 RESID 577 (I): C 171.242 171.242 173.446 -2.204 RESID 577 (I): CA 60.380 60.380 60.373 0.007 RESID 577 (I): CB 42.316 42.316 42.169 0.147 RESID 577 (I): H 8.041 8.041 8.881 -0.840 RESID 578 (T): N 122.357 122.357 120.360 1.997 RESID 578 (T): HA 5.344 5.344 5.395 -0.051 RESID 578 (T): C 173.601 173.601 173.671 -0.070 RESID 578 (T): CA 61.849 61.849 61.238 0.611 RESID 578 (T): CB 70.593 70.593 70.643 -0.050 RESID 578 (T): H 8.043 8.043 8.194 -0.151 RESID 579 (V): N 126.489 126.489 124.687 1.802 RESID 579 (V): HA 4.140 4.140 4.173 -0.033 RESID 579 (V): C 174.015 174.015 174.295 -0.280 RESID 579 (V): CA 60.252 60.252 59.992 0.260 RESID 579 (V): CB 35.153 35.153 35.056 0.097 RESID 579 (V): H 9.349 9.349 8.581 0.768 RESID 580 (D): N 126.891 126.891 126.468 0.423 RESID 580 (D): HA 4.867 4.867 5.025 -0.158 RESID 580 (D): C 176.752 176.752 175.980 0.772 RESID 580 (D): CA 53.526 53.526 54.077 -0.551 RESID 580 (D): CB 41.816 41.816 41.968 -0.152 RESID 580 (D): H 8.616 8.616 8.528 0.088 RESID 581 (I): N 118.893 118.893 121.359 -2.466 RESID 581 (I): HA 4.588 4.588 4.615 -0.027 RESID 581 (I): C 176.717 176.717 175.063 1.654 RESID 581 (I): CA 60.101 60.101 59.367 0.734 RESID 581 (I): CB 38.055 38.055 38.133 -0.077 RESID 581 (I): H 8.627 8.627 8.117 0.510 RESID 582 (G): N 114.728 114.728 111.397 3.331 RESID 582 (G): C 174.442 174.442 174.983 -0.541 RESID 582 (G): CA 47.605 47.605 47.245 0.360 RESID 582 (G): H 9.075 9.075 8.516 0.559 RESID 583 (S): N 120.404 120.404 116.421 3.983 RESID 583 (S): HA 4.549 4.549 4.418 0.131 RESID 583 (S): C 175.149 175.149 174.264 0.885 RESID 583 (S): CA 58.133 58.133 58.779 -0.646 RESID 583 (S): CB 63.647 63.647 63.331 0.316 RESID 583 (S): H 8.812 8.812 8.246 0.566 RESID 584 (A): N 125.527 125.527 122.886 2.641 RESID 584 (A): HA 4.417 4.417 4.182 0.235 RESID 584 (A): C 175.867 175.867 176.962 -1.095 RESID 584 (A): CA 52.367 52.367 52.613 -0.246 RESID 584 (A): CB 20.064 20.064 19.491 0.572 RESID 584 (A): H 7.820 7.820 7.991 -0.171 RESID 585 (S): N 109.786 109.786 115.362 -5.576 RESID 585 (S): HA 4.564 4.564 4.489 0.075 RESID 585 (S): C 173.978 173.978 173.688 0.290 RESID 585 (S): CA 58.220 58.220 59.233 -1.013 RESID 585 (S): CB 64.962 64.962 64.675 0.287 RESID 585 (S): H 8.785 8.785 8.423 0.362 RESID 586 (Q): N 116.690 116.690 119.557 -2.867 RESID 586 (Q): HA 5.148 5.148 5.076 0.072 RESID 586 (Q): C 172.923 172.923 173.111 -0.188 RESID 586 (Q): CA 53.996 53.996 55.479 -1.483 RESID 586 (Q): CB 34.540 34.540 33.126 1.414 RESID 586 (Q): H 7.144 7.144 7.609 -0.465 RESID 587 (L): N 123.011 123.011 123.525 -0.514 RESID 587 (L): HA 4.668 4.668 5.012 -0.344 RESID 587 (L): C 173.426 173.426 174.318 -0.892 RESID 587 (L): CA 53.378 53.378 53.606 -0.228 RESID 587 (L): CB 47.658 47.658 46.306 1.351 RESID 587 (L): H 9.226 9.226 9.150 0.076 RESID 588 (E): N 129.185 129.185 124.033 5.152 RESID 588 (E): HA 5.309 5.309 5.163 0.146 RESID 588 (E): C 175.409 175.409 174.580 0.829 RESID 588 (E): CA 54.650 54.650 54.063 0.587 RESID 588 (E): CB 32.048 32.048 32.444 -0.396 RESID 588 (E): H 8.830 8.830 8.810 0.020 RESID 589 (A): N 126.011 126.011 124.284 1.727 RESID 589 (A): HA 5.903 5.903 5.093 0.810 RESID 589 (A): C 174.861 174.861 175.280 -0.419 RESID 589 (A): CA 51.147 51.147 51.194 -0.047 RESID 589 (A): CB 24.857 24.857 22.750 2.107 RESID 589 (A): H 9.748 9.748 8.374 1.374 RESID 590 (A): N 120.783 120.783 123.663 -2.880 RESID 590 (A): HA 4.817 4.817 5.388 -0.571 RESID 590 (A): C 174.731 174.731 175.346 -0.615 RESID 590 (A): CA 51.128 51.128 49.791 1.337 RESID 590 (A): CB 23.100 23.100 22.499 0.601 RESID 590 (A): H 9.392 9.392 8.665 0.727 RESID 591 (F): N 116.572 116.572 117.235 -0.663 RESID 591 (F): HA 6.007 6.007 5.019 0.988 RESID 591 (F): C 175.059 175.059 174.198 0.861 RESID 591 (F): CA 56.456 56.456 56.386 0.070 RESID 591 (F): CB 43.323 43.323 42.144 1.179 RESID 591 (F): H 8.394 8.394 8.526 -0.132 RESID 592 (N): N 116.166 116.166 119.701 -3.535 RESID 592 (N): HA 5.164 5.164 5.321 -0.157 RESID 592 (N): C 172.073 172.073 175.175 -3.102 RESID 592 (N): CA 53.727 53.727 51.993 1.734 RESID 592 (N): CB 41.232 41.232 40.943 0.289 RESID 592 (N): H 9.117 9.117 8.662 0.455 RESID 593 (D): N 118.039 118.039 121.151 -3.112 RESID 593 (D): HA 4.219 4.219 4.179 0.040 RESID 593 (D): C 177.248 177.248 177.602 -0.354 RESID 593 (D): CA 52.251 52.251 56.187 -3.936 RESID 593 (D): CB 40.722 40.722 40.655 0.067 RESID 593 (D): H 7.558 7.558 8.687 -1.129 RESID 594 (G): N 110.622 110.622 106.032 4.590 RESID 594 (G): C 173.126 173.126 174.028 -0.902 RESID 594 (G): CA 45.529 45.529 45.056 0.473 RESID 594 (G): H 8.742 8.742 7.618 1.124 RESID 595 (N): N 120.863 120.863 118.662 2.201 RESID 595 (N): HA 4.757 4.757 5.044 -0.287 RESID 595 (N): C 174.434 174.434 175.312 -0.878 RESID 595 (N): CA 52.167 52.167 53.492 -1.325 RESID 595 (N): CB 39.388 39.388 39.934 -0.546 RESID 595 (N): H 8.424 8.424 9.150 -0.726 RESID 596 (N): N 113.308 113.308 118.478 -5.170 RESID 596 (N): HA 4.230 4.230 5.075 -0.845 RESID 596 (N): C 173.796 173.796 174.650 -0.854 RESID 596 (N): CA 54.425 54.425 52.753 1.672 RESID 596 (N): CB 38.153 38.153 40.605 -2.453 RESID 596 (N): H 8.744 8.744 8.372 0.372 RESID 597 (N): N 118.418 118.418 120.299 -1.881 RESID 597 (N): HA 5.118 5.118 4.844 0.274 RESID 597 (N): C 173.474 173.474 173.391 0.083 RESID 597 (N): CA 53.138 53.138 53.203 -0.065 RESID 597 (N): CB 38.622 38.622 38.051 0.571 RESID 597 (N): H 8.032 8.032 8.451 -0.419 RESID 598 (W): N 120.990 120.990 124.561 -3.571 RESID 598 (W): HA 4.856 4.856 4.919 -0.063 RESID 598 (W): C 176.220 176.220 175.135 1.085 RESID 598 (W): CA 57.233 57.233 56.558 0.675 RESID 598 (W): CB 32.219 32.219 32.271 -0.052 RESID 598 (W): H 8.842 8.842 7.956 0.886 RESID 599 (D): N 122.210 122.210 124.556 -2.346 RESID 599 (D): HA 5.247 5.247 5.251 -0.004 RESID 599 (D): CA 53.246 53.246 54.192 -0.946 RESID 599 (D): CB 41.898 41.898 43.131 -1.233 RESID 599 (D): H 9.831 9.831 9.063 0.768 RESID 600 (S): N 117.252 117.252 118.153 -0.901 RESID 600 (S): HA 5.141 5.141 5.057 0.084 RESID 600 (S): CA 55.907 55.907 59.261 -3.354 RESID 600 (S): H 9.328 9.328 8.914 0.414 RESID 601 (N): N 123.197 123.197 117.531 5.666 RESID 601 (N): HA 4.429 4.429 4.701 -0.272 RESID 601 (N): C 176.895 176.895 173.576 3.319 RESID 601 (N): CA 53.093 53.093 54.289 -1.196 RESID 601 (N): CB 39.150 39.150 39.483 -0.333 RESID 601 (N): H 8.715 8.715 8.421 0.294 RESID 602 (N): N 116.099 116.099 117.958 -1.859 RESID 602 (N): HA 4.444 4.444 4.444 0.000 RESID 602 (N): C 176.304 176.304 174.598 1.706 RESID 602 (N): CA 54.465 54.465 53.726 0.739 RESID 602 (N): CB 37.277 37.277 37.348 -0.071 RESID 602 (N): H 9.184 9.184 8.211 0.973 RESID 603 (T): N 110.445 110.445 112.664 -2.219 RESID 603 (T): HA 3.835 3.835 3.889 -0.054 RESID 603 (T): C 173.186 173.186 173.553 -0.367 RESID 603 (T): CA 65.006 65.006 63.609 1.397 RESID 603 (T): CB 69.653 69.653 68.689 0.964 RESID 603 (T): H 7.829 7.829 8.450 -0.621 RESID 604 (K): N 121.909 121.909 118.064 3.845 RESID 604 (K): HA 4.137 4.137 4.434 -0.297 RESID 604 (K): C 177.262 177.262 175.433 1.829 RESID 604 (K): CA 57.767 57.767 56.368 1.399 RESID 604 (K): CB 32.376 32.376 34.325 -1.949 RESID 604 (K): H 7.714 7.714 8.032 -0.318 RESID 605 (N): N 108.823 108.823 115.362 -6.539 RESID 605 (N): HA 3.940 3.940 4.338 -0.398 RESID 605 (N): C 171.742 171.742 174.112 -2.370 RESID 605 (N): CA 54.159 54.159 55.099 -0.940 RESID 605 (N): CB 39.027 39.027 37.815 1.212 RESID 605 (N): H 8.274 8.274 8.199 0.075 RESID 606 (Y): N 117.628 117.628 117.819 -0.191 RESID 606 (Y): HA 4.827 4.827 4.697 0.130 RESID 606 (Y): C 174.468 174.468 174.884 -0.416 RESID 606 (Y): CA 57.569 57.569 57.183 0.386 RESID 606 (Y): CB 41.555 41.555 40.783 0.772 RESID 606 (Y): H 9.055 9.055 8.585 0.470 RESID 607 (L): N 121.811 121.811 119.871 1.940 RESID 607 (L): HA 5.303 5.303 4.245 1.058 RESID 607 (L): C 175.673 175.673 175.477 0.196 RESID 607 (L): CA 53.244 53.244 54.530 -1.286 RESID 607 (L): CB 43.971 43.971 42.821 1.150 RESID 607 (L): H 7.983 7.983 8.372 -0.389 RESID 608 (F): N 121.390 121.390 122.669 -1.279 RESID 608 (F): HA 4.827 4.827 4.920 -0.093 RESID 608 (F): C 175.786 175.786 175.137 0.649 RESID 608 (F): CA 56.851 56.851 55.983 0.868 RESID 608 (F): CB 42.563 42.563 42.429 0.134 RESID 608 (F): H 9.240 9.240 8.792 0.448 RESID 609 (S): N 117.589 117.589 115.331 2.258 RESID 609 (S): HA 4.979 4.979 4.804 0.175 RESID 609 (S): C 173.269 173.269 174.081 -0.812 RESID 609 (S): CA 57.811 57.811 55.735 2.076 RESID 609 (S): CB 64.856 64.856 65.114 -0.258 RESID 609 (S): H 8.948 8.948 8.673 0.275 RESID 610 (T): N 112.845 112.845 113.629 -0.784 RESID 610 (T): HA 3.871 3.871 4.214 -0.343 RESID 610 (T): C 174.439 174.439 175.791 -1.352 RESID 610 (T): CA 64.353 64.353 63.980 0.373 RESID 610 (T): CB 69.421 69.421 69.276 0.145 RESID 611 (G): N 112.157 112.157 109.310 2.847 RESID 611 (G): C 174.430 174.430 172.947 1.483 RESID 611 (G): CA 43.866 43.866 44.467 -0.601 RESID 611 (G): H 8.468 8.468 7.957 0.511 RESID 612 (T): N 120.992 120.992 117.137 3.855 RESID 612 (T): HA 5.483 5.483 5.081 0.402 RESID 612 (T): C 174.819 174.819 174.040 0.779 RESID 612 (T): CA 62.563 62.563 62.345 0.218 RESID 612 (T): CB 70.093 70.093 70.199 -0.106 RESID 612 (T): H 8.736 8.736 8.206 0.530 RESID 613 (S): N 122.602 122.602 122.057 0.545 RESID 613 (S): HA 5.489 5.489 4.922 0.567 RESID 613 (S): C 172.064 172.064 173.067 -1.003 RESID 613 (S): CA 58.813 58.813 57.874 0.939 RESID 613 (S): CB 67.694 67.694 66.976 0.718 RESID 613 (S): H 9.051 9.051 9.180 -0.129 RESID 614 (T): N 117.759 117.759 119.132 -1.373 RESID 614 (T): HA 5.256 5.256 5.156 0.100 RESID 614 (T): C 173.632 173.632 172.735 0.897 RESID 614 (T): CA 62.724 62.724 62.054 0.670 RESID 614 (T): CB 70.908 70.908 70.532 0.376 RESID 614 (T): H 9.523 9.523 8.727 0.796 RESID 615 (Y): N 131.519 131.519 129.864 1.655 RESID 615 (Y): HA 5.213 5.213 4.509 0.704 RESID 615 (Y): C 172.999 172.999 173.986 -0.987 RESID 615 (Y): CA 57.163 57.163 57.146 0.017 RESID 615 (Y): CB 41.569 41.569 40.549 1.020 RESID 615 (Y): H 10.029 10.029 9.601 0.428 RESID 616 (T): N 124.674 124.674 124.234 0.440 RESID 616 (T): HA 4.370 4.370 4.619 -0.249 RESID 616 (T): CA 58.725 58.725 59.112 -0.387 RESID 616 (T): CB 70.070 70.070 69.634 0.436 RESID 616 (T): H 8.027 8.027 8.622 -0.595 RESID 617 (P): HA 4.092 4.092 4.415 -0.323 RESID 617 (P): C 177.011 177.011 176.681 0.330 RESID 617 (P): CA 62.887 62.887 62.062 0.825 RESID 617 (P): CB 32.324 32.324 32.767 -0.443 RESID 618 (G): N 108.881 108.881 109.362 -0.481 RESID 618 (G): C 173.673 173.673 174.741 -1.068 RESID 618 (G): CA 43.996 43.996 44.058 -0.062 RESID 618 (G): H 8.261 8.261 8.025 0.236 RESID 619 (S): N 114.743 114.743 115.030 -0.287 RESID 619 (S): HA 4.537 4.537 4.304 0.233 RESID 619 (S): C 175.706 175.706 174.296 1.410 RESID 619 (S): CA 57.617 57.617 60.278 -2.661 RESID 619 (S): CB 64.294 64.294 63.475 0.819 RESID 619 (S): H 8.380 8.380 8.388 -0.008 RESID 620 (N): N 121.360 121.360 117.184 4.176 RESID 620 (N): HA 4.412 4.412 4.841 -0.429 RESID 620 (N): C 175.289 175.289 175.057 0.232 RESID 620 (N): CA 54.353 54.353 53.635 0.718 RESID 620 (N): CB 37.733 37.733 40.001 -2.268 RESID 620 (N): H 9.296 9.296 7.858 1.438 RESID 621 (G): N 105.883 105.883 109.150 -3.267 RESID 621 (G): C 174.510 174.510 173.631 0.879 RESID 621 (G): CA 45.229 45.229 46.205 -0.976 RESID 621 (G): H 8.528 8.528 8.740 -0.212 RESID 622 (A): N 123.803 123.803 121.494 2.309 RESID 622 (A): HA 4.416 4.416 4.677 -0.261 RESID 622 (A): C 176.820 176.820 176.336 0.484 RESID 622 (A): CA 51.851 51.851 50.958 0.893 RESID 622 (A): CB 19.804 19.804 20.216 -0.412 RESID 622 (A): H 7.486 7.486 7.846 -0.360 RESID 623 (A): N 123.284 123.284 127.479 -4.195 RESID 623 (A): HA 4.590 4.590 4.277 0.313 RESID 623 (A): C 178.770 178.770 177.874 0.896 RESID 623 (A): CA 52.627 52.627 52.970 -0.343 RESID 623 (A): CB 20.087 20.087 19.577 0.510 RESID 623 (A): H 8.397 8.397 8.647 -0.250 RESID 624 (G): N 108.970 108.970 109.484 -0.514 RESID 624 (G): C 173.156 173.156 173.294 -0.138 RESID 624 (G): CA 44.857 44.857 44.362 0.495 RESID 624 (G): H 8.438 8.438 8.435 0.003 RESID 625 (T): N 108.929 108.929 110.347 -1.418 RESID 625 (T): HA 4.603 4.603 4.458 0.145 RESID 625 (T): C 172.765 172.765 172.546 0.219 RESID 625 (T): CA 60.350 60.350 60.636 -0.287 RESID 625 (T): CB 72.295 72.295 71.980 0.315 RESID 625 (T): H 7.833 7.833 7.800 0.033 RESID 626 (I): N 123.623 123.623 120.077 3.546 RESID 626 (I): HA 4.817 4.817 5.031 -0.214 RESID 626 (I): C 175.596 175.596 175.356 0.240 RESID 626 (I): CA 61.049 61.049 59.576 1.473 RESID 626 (I): CB 41.178 41.178 39.827 1.351 RESID 626 (I): H 8.594 8.594 8.271 0.323 RESID 627 (R): N 127.431 127.431 127.332 0.099 RESID 627 (R): HA 4.935 4.935 4.638 0.297 RESID 627 (R): C 175.183 175.183 175.486 -0.303 RESID 627 (R): CA 53.768 53.768 54.057 -0.289 RESID 627 (R): CB 33.776 33.776 32.536 1.240 RESID 627 (R): H 8.979 8.979 8.950 0.029 RESID 628 (T): N 118.452 118.452 118.829 -0.377 RESID 628 (T): HA 4.410 4.410 4.387 0.023 RESID 628 (T): C 174.845 174.845 175.020 -0.175 RESID 628 (T): CA 63.962 63.962 62.234 1.728 RESID 628 (T): CB 69.488 69.488 69.218 0.270 RESID 628 (T): H 8.697 8.697 8.454 0.243 RESID 629 (G): N 114.137 114.137 110.465 3.672 RESID 629 (G): C 171.903 171.903 172.885 -0.982 RESID 629 (G): CA 43.747 43.747 44.209 -0.462 RESID 629 (G): H 8.626 8.626 8.504 0.122 RESID 630 (A): N 120.627 120.627 125.491 -4.864 RESID 630 (A): HA 3.692 3.692 4.057 -0.365 RESID 630 (A): CA 49.428 49.428 50.976 -1.548 RESID 630 (A): CB 18.071 18.071 18.799 -0.728 RESID 630 (A): H 7.980 7.980 8.219 -0.239 RESID 631 (P): HA 4.125 4.125 4.250 -0.125 RESID 631 (P): C 175.721 175.721 177.151 -1.430 RESID 631 (P): CA 62.940 62.940 62.200 0.740 RESID 631 (P): CB 31.745 31.745 32.363 -0.618 RESID 632 (S): N 113.689 113.689 115.896 -2.207 RESID 632 (S): HA 4.295 4.295 4.001 0.294 RESID 632 (S): C 173.816 173.816 174.969 -1.153 RESID 632 (S): CA 57.689 57.689 58.484 -0.795 RESID 632 (S): CB 64.133 64.133 62.909 1.224 RESID 632 (S): H 7.969 7.969 8.567 -0.598 N HA C CA CB H RESID 532 (T): -0.215 0.025 1.489 -0.012 -1.175 0.022 RESID 533 (T): 0.644 -0.258 1.082 -0.837 -1.279 -0.186 RESID 534 (N): 3.176 -0.202 0.212 0.788 -1.849 0.169 RESID 535 (K): 0.992 0.047 0.948 -0.549 -0.441 0.021 RESID 536 (V): 5.030 -0.069 -0.167 0.962 2.171 -0.183 RESID 537 (T): 0.921 -0.026 -0.718 -0.221 0.298 0.178 RESID 538 (V): 0.057 -0.331 1.053 0.331 1.267 -0.329 RESID 539 (Y): -3.084 -0.003 -0.448 0.205 -0.625 -0.254 RESID 540 (Y): 0.291 -0.543 -0.803 0.930 0.056 0.537 RESID 541 (K): 3.441 -0.489 -2.023 0.401 0.226 0.436 RESID 542 (K): -2.714 -0.299 4.191 -3.717 -1.377 -0.372 RESID 543 (G): 0.101 ----- 1.085 1.764 ----- -0.419 RESID 544 (F): 0.915 -0.081 -0.780 -3.654 -2.024 -0.305 RESID 545 (N): 3.344 -0.352 1.380 2.940 -0.722 0.302 RESID 546 (S): -1.638 0.175 ----- -3.448 -0.325 ----- RESID 547 (P): ----- -0.101 0.227 0.205 0.141 ----- RESID 548 (Y): 2.632 0.418 0.226 -1.286 -2.027 1.162 RESID 549 (I): -0.054 0.478 -1.672 -0.465 0.128 ----- RESID 550 (H): 6.606 0.733 1.716 -0.134 2.376 0.864 RESID 551 (Y): -0.947 0.782 0.630 1.984 1.479 0.001 RESID 552 (R): -2.724 0.076 ----- -0.159 -1.154 -0.213 RESID 553 (P): ----- 0.072 -0.144 0.118 -0.873 ----- RESID 554 (A): 1.153 0.123 0.370 -0.354 -0.637 0.190 RESID 555 (G): 6.206 ----- 1.346 0.738 ----- 0.633 RESID 556 (G): -1.736 ----- 0.167 -1.342 ----- 0.503 RESID 557 (S): 3.686 0.131 1.218 0.533 0.395 1.033 RESID 558 (W): 1.915 -0.294 2.119 1.542 0.082 -0.150 RESID 559 (T): -8.810 -0.230 0.161 -2.213 0.885 -0.503 RESID 560 (A): -1.417 0.255 1.857 -0.193 -0.693 0.068 RESID 561 (A): 1.709 0.027 ----- 1.730 -2.198 0.641 RESID 562 (P): ----- -0.386 -3.276 1.445 0.082 ----- RESID 563 (G): 2.976 ----- -0.360 -1.774 ----- 0.860 RESID 564 (V): 5.019 -0.177 0.072 0.500 -0.529 ----- RESID 565 (K): 4.381 -0.563 0.083 1.677 0.494 0.065 RESID 566 (M): 2.807 0.071 -0.371 -0.504 2.373 -0.300 RESID 567 (Q): -0.628 -0.048 0.388 0.370 -0.522 0.363 RESID 568 (D): -3.309 0.415 1.771 0.652 -1.003 0.082 RESID 569 (A): -3.492 0.089 -2.049 -1.174 1.107 -0.047 RESID 570 (E): 2.153 -0.127 -2.234 0.914 -3.242 1.815 RESID 571 (I): -0.859 0.341 -1.448 -4.212 1.151 -1.352 RESID 572 (S): 6.779 -0.284 1.310 1.452 -0.250 0.363 RESID 573 (G): -0.208 ----- 0.662 -0.437 ----- -0.073 RESID 574 (Y): -3.959 0.901 1.199 -0.771 0.958 0.267 RESID 575 (A): 2.619 0.632 0.938 -0.319 2.745 ----- RESID 576 (K): ----- 0.340 -0.950 0.357 0.857 ----- RESID 577 (I): 2.437 -0.133 -2.204 0.007 0.147 -0.840 RESID 578 (T): 1.997 -0.051 -0.070 0.611 -0.050 -0.151 RESID 579 (V): 1.802 -0.033 -0.280 0.260 0.097 0.768 RESID 580 (D): 0.423 -0.158 0.772 -0.551 -0.152 0.088 RESID 581 (I): -2.466 -0.027 1.654 0.734 -0.077 0.510 RESID 582 (G): 3.331 ----- -0.541 0.360 ----- 0.559 RESID 583 (S): 3.983 0.131 0.885 -0.646 0.316 0.566 RESID 584 (A): 2.641 0.235 -1.095 -0.246 0.572 -0.171 RESID 585 (S): -5.576 0.075 0.290 -1.013 0.287 0.362 RESID 586 (Q): -2.867 0.072 -0.188 -1.483 1.414 -0.465 RESID 587 (L): -0.514 -0.344 -0.892 -0.228 1.351 0.076 RESID 588 (E): 5.152 0.146 0.829 0.587 -0.396 0.020 RESID 589 (A): 1.727 0.810 -0.419 -0.047 2.107 1.374 RESID 590 (A): -2.880 -0.571 -0.615 1.337 0.601 0.727 RESID 591 (F): -0.663 0.988 0.861 0.070 1.179 -0.132 RESID 592 (N): -3.535 -0.157 -3.102 1.734 0.289 0.455 RESID 593 (D): -3.112 0.040 -0.354 -3.936 0.067 -1.129 RESID 594 (G): 4.590 ----- -0.902 0.473 ----- 1.124 RESID 595 (N): 2.201 -0.287 -0.878 -1.325 -0.546 -0.726 RESID 596 (N): -5.170 -0.845 -0.854 1.672 -2.453 0.372 RESID 597 (N): -1.881 0.274 0.083 -0.065 0.571 -0.419 RESID 598 (W): -3.571 -0.063 1.085 0.675 -0.052 0.886 RESID 599 (D): -2.346 -0.004 ----- -0.946 -1.233 0.768 RESID 600 (S): -0.901 0.084 ----- -3.354 ----- 0.414 RESID 601 (N): 5.666 -0.272 3.319 -1.196 -0.333 0.294 RESID 602 (N): -1.859 0.000 1.706 0.739 -0.071 0.973 RESID 603 (T): -2.219 -0.054 -0.367 1.397 0.964 -0.621 RESID 604 (K): 3.845 -0.297 1.829 1.399 -1.949 -0.318 RESID 605 (N): -6.539 -0.398 -2.370 -0.940 1.212 0.075 RESID 606 (Y): -0.191 0.130 -0.416 0.386 0.772 0.470 RESID 607 (L): 1.940 1.058 0.196 -1.286 1.150 -0.389 RESID 608 (F): -1.279 -0.093 0.649 0.868 0.134 0.448 RESID 609 (S): 2.258 0.175 -0.812 2.076 -0.258 0.275 RESID 610 (T): -0.784 -0.343 -1.352 0.373 0.145 ----- RESID 611 (G): 2.847 ----- 1.483 -0.601 ----- 0.511 RESID 612 (T): 3.855 0.402 0.779 0.218 -0.106 0.530 RESID 613 (S): 0.545 0.567 -1.003 0.939 0.718 -0.129 RESID 614 (T): -1.373 0.100 0.897 0.670 0.376 0.796 RESID 615 (Y): 1.655 0.704 -0.987 0.017 1.020 0.428 RESID 616 (T): 0.440 -0.249 ----- -0.387 0.436 -0.595 RESID 617 (P): ----- -0.323 0.330 0.825 -0.443 ----- RESID 618 (G): -0.481 ----- -1.068 -0.062 ----- 0.236 RESID 619 (S): -0.287 0.233 1.410 -2.661 0.819 -0.008 RESID 620 (N): 4.176 -0.429 0.232 0.718 -2.268 1.438 RESID 621 (G): -3.267 ----- 0.879 -0.976 ----- -0.212 RESID 622 (A): 2.309 -0.261 0.484 0.893 -0.412 -0.360 RESID 623 (A): -4.195 0.313 0.896 -0.343 0.510 -0.250 RESID 624 (G): -0.514 ----- -0.138 0.495 ----- 0.003 RESID 625 (T): -1.418 0.145 0.219 -0.287 0.315 0.033 RESID 626 (I): 3.546 -0.214 0.240 1.473 1.351 0.323 RESID 627 (R): 0.099 0.297 -0.303 -0.289 1.240 0.029 RESID 628 (T): -0.377 0.023 -0.175 1.728 0.270 0.243 RESID 629 (G): 3.672 ----- -0.982 -0.462 ----- 0.122 RESID 630 (A): -4.864 -0.365 ----- -1.548 -0.728 -0.239 RESID 631 (P): ----- -0.125 -1.430 0.740 -0.618 ----- RESID 632 (S): -2.207 0.294 -1.153 -0.795 1.224 -0.598 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 95 Average Difference: -0.353 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 113 Average Difference: -0.033 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 95 Average Difference: -0.091 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 102 Average Difference: 0.061 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 88 Average Difference: -0.066 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 90 Average Difference: -0.160 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 531 (G): C 174.309 174.309 174.679 -0.370 RESID 531 (G): CA 45.176 45.176 44.882 0.294 RESID 532 (T): N 113.802 113.802 112.475 1.327 RESID 532 (T): HA 4.429 4.429 4.150 0.279 RESID 532 (T): C 174.430 174.430 174.067 0.363 RESID 532 (T): CA 61.577 61.577 63.350 -1.774 RESID 532 (T): CB 69.849 69.849 68.622 1.227 RESID 532 (T): H 8.140 8.140 8.254 -0.114 RESID 533 (T): N 115.407 115.407 113.456 1.951 RESID 533 (T): HA 4.350 4.350 4.504 -0.154 RESID 533 (T): C 173.831 173.831 173.545 0.286 RESID 533 (T): CA 60.266 60.266 60.397 -0.131 RESID 533 (T): CB 69.788 69.788 70.682 -0.894 RESID 533 (T): H 8.019 8.019 7.749 0.270 RESID 534 (N): N 121.822 121.822 118.612 3.210 RESID 534 (N): HA 4.836 4.836 4.870 -0.034 RESID 534 (N): C 174.057 174.057 174.808 -0.751 RESID 534 (N): CA 52.686 52.686 52.709 -0.023 RESID 534 (N): CB 39.156 39.156 40.314 -1.158 RESID 534 (N): H 8.863 8.863 8.509 0.354 RESID 535 (K): N 119.369 119.369 117.483 1.886 RESID 535 (K): HA 5.185 5.185 4.977 0.208 RESID 535 (K): C 175.924 175.924 175.305 0.619 RESID 535 (K): CA 54.531 54.531 55.433 -0.902 RESID 535 (K): CB 36.016 36.016 35.975 0.041 RESID 535 (K): H 8.347 8.347 8.253 0.094 RESID 536 (V): N 123.112 123.112 122.092 1.020 RESID 536 (V): HA 4.573 4.573 4.348 0.225 RESID 536 (V): C 174.602 174.602 174.943 -0.341 RESID 536 (V): CA 61.145 61.145 61.252 -0.107 RESID 536 (V): CB 34.773 34.773 33.073 1.700 RESID 536 (V): H 8.828 8.828 8.965 -0.137 RESID 537 (T): N 125.255 125.255 124.425 0.830 RESID 537 (T): HA 5.396 5.396 5.110 0.286 RESID 537 (T): C 173.129 173.129 173.758 -0.629 RESID 537 (T): CA 61.611 61.611 61.621 -0.010 RESID 537 (T): CB 70.113 70.113 69.580 0.533 RESID 537 (T): H 8.914 8.914 8.135 0.779 RESID 538 (V): N 126.696 126.696 126.068 0.628 RESID 538 (V): HA 4.534 4.534 4.556 -0.022 RESID 538 (V): C 175.565 175.565 174.239 1.326 RESID 538 (V): CA 60.879 60.879 61.089 -0.210 RESID 538 (V): CB 35.179 35.179 34.305 0.874 RESID 538 (V): H 8.585 8.585 8.918 -0.333 RESID 539 (Y): N 124.488 124.488 127.412 -2.924 RESID 539 (Y): HA 5.258 5.258 5.348 -0.090 RESID 539 (Y): C 174.309 174.309 175.004 -0.695 RESID 539 (Y): CA 57.266 57.266 56.638 0.628 RESID 539 (Y): CB 40.410 40.410 40.129 0.281 RESID 539 (Y): H 9.111 9.111 9.070 0.041 RESID 540 (Y): N 125.848 125.848 126.922 -1.074 RESID 540 (Y): HA 5.026 5.026 5.788 -0.762 RESID 540 (Y): C 173.346 173.346 174.198 -0.852 RESID 540 (Y): CA 56.602 56.602 55.612 0.990 RESID 540 (Y): CB 42.958 42.958 42.745 0.213 RESID 540 (Y): H 9.580 9.580 8.933 0.647 RESID 541 (K): N 131.489 131.489 128.197 3.292 RESID 541 (K): HA 3.452 3.452 4.122 -0.670 RESID 541 (K): C 172.904 172.904 175.077 -2.173 RESID 541 (K): CA 55.715 55.715 55.216 0.499 RESID 541 (K): CB 33.097 33.097 32.923 0.174 RESID 541 (K): H 8.406 8.406 7.862 0.544 RESID 542 (K): N 125.132 125.132 127.560 -2.428 RESID 542 (K): HA 3.938 3.938 4.328 -0.390 RESID 542 (K): C 180.078 180.078 175.749 4.329 RESID 542 (K): CA 52.436 52.436 57.113 -4.677 RESID 542 (K): CB 31.605 31.605 32.838 -1.233 RESID 542 (K): H 7.515 7.515 7.802 -0.287 RESID 543 (G): N 112.724 112.724 112.632 0.092 RESID 543 (G): C 174.151 174.151 173.186 0.965 RESID 543 (G): CA 46.290 46.290 44.652 1.638 RESID 543 (G): H 7.629 7.629 8.057 -0.428 RESID 544 (F): N 121.583 121.583 120.537 1.046 RESID 544 (F): HA 4.722 4.722 4.768 -0.046 RESID 544 (F): C 175.876 175.876 176.637 -0.761 RESID 544 (F): CA 57.110 57.110 60.706 -3.596 RESID 544 (F): CB 38.391 38.391 40.509 -2.118 RESID 544 (F): H 8.557 8.557 8.895 -0.338 RESID 545 (N): N 117.559 117.559 114.843 2.716 RESID 545 (N): HA 4.464 4.464 4.751 -0.287 RESID 545 (N): C 176.289 176.289 174.678 1.611 RESID 545 (N): CA 56.420 56.420 53.560 2.860 RESID 545 (N): CB 39.263 39.263 39.220 0.043 RESID 545 (N): H 8.561 8.561 8.177 0.384 RESID 546 (S): N 112.901 112.901 114.745 -1.844 RESID 546 (S): HA 4.862 4.862 4.835 0.027 RESID 546 (S): CA 53.586 53.586 57.309 -3.723 RESID 546 (S): CB 63.708 63.708 64.264 -0.556 RESID 547 (P): HA 4.593 4.593 4.666 -0.073 RESID 547 (P): C 175.806 175.806 175.380 0.426 RESID 547 (P): CA 62.521 62.521 61.974 0.547 RESID 547 (P): CB 32.663 32.663 32.394 0.269 RESID 548 (Y): N 122.230 122.230 118.011 4.219 RESID 548 (Y): HA 4.877 4.877 4.616 0.261 RESID 548 (Y): C 174.660 174.660 174.497 0.163 RESID 548 (Y): CA 56.660 56.660 57.527 -0.867 RESID 548 (Y): CB 40.462 40.462 43.051 -2.589 RESID 548 (Y): H 9.141 9.141 8.958 0.183 RESID 549 (I): N 118.425 118.425 120.611 -2.186 RESID 549 (I): HA 5.072 5.072 5.018 0.054 RESID 549 (I): C 171.422 171.422 173.407 -1.985 RESID 549 (I): CA 58.429 58.429 58.961 -0.532 RESID 549 (I): CB 41.756 41.756 41.749 0.007 RESID 550 (H): N 133.248 133.248 127.057 6.191 RESID 550 (H): HA 5.363 5.363 4.783 0.580 RESID 550 (H): C 174.988 174.988 173.241 1.747 RESID 550 (H): CA 53.915 53.915 54.275 -0.360 RESID 550 (H): CB 34.774 34.774 32.932 1.842 RESID 550 (H): H 8.956 8.956 8.467 0.489 RESID 551 (Y): N 121.831 121.831 122.297 -0.466 RESID 551 (Y): HA 6.183 6.183 5.197 0.986 RESID 551 (Y): C 173.934 173.934 173.419 0.515 RESID 551 (Y): CA 56.668 56.668 55.479 1.189 RESID 551 (Y): CB 42.718 42.718 41.467 1.251 RESID 551 (Y): H 8.204 8.204 8.068 0.136 RESID 552 (R): N 115.619 115.619 117.612 -1.993 RESID 552 (R): HA 4.762 4.762 4.941 -0.179 RESID 552 (R): CA 52.480 52.480 52.490 -0.010 RESID 552 (R): CB 32.038 32.038 32.267 -0.229 RESID 552 (R): H 8.674 8.674 8.853 -0.179 RESID 553 (P): HA 4.556 4.556 4.494 0.062 RESID 553 (P): C 176.736 176.736 176.695 0.041 RESID 553 (P): CA 62.352 62.352 62.336 0.016 RESID 553 (P): CB 31.880 31.880 32.778 -0.898 RESID 554 (A): N 125.908 125.908 122.639 3.269 RESID 554 (A): HA 4.022 4.022 3.786 0.236 RESID 554 (A): C 179.217 179.217 176.493 2.724 RESID 554 (A): CA 54.085 54.085 54.657 -0.572 RESID 554 (A): CB 18.232 18.232 18.780 -0.548 RESID 554 (A): H 8.293 8.293 8.288 0.005 RESID 555 (G): N 111.766 111.766 102.384 9.382 RESID 555 (G): C 174.796 174.796 173.516 1.280 RESID 555 (G): CA 45.641 45.641 44.720 0.921 RESID 555 (G): H 8.602 8.602 7.621 0.981 RESID 556 (G): N 109.512 109.512 110.490 -0.978 RESID 556 (G): C 173.368 173.368 173.325 0.043 RESID 556 (G): CA 44.206 44.206 44.844 -0.638 RESID 556 (G): H 8.494 8.494 7.900 0.594 RESID 557 (S): N 117.962 117.962 116.550 1.412 RESID 557 (S): HA 4.690 4.690 4.616 0.074 RESID 557 (S): C 173.656 173.656 173.414 0.242 RESID 557 (S): CA 57.492 57.492 57.365 0.127 RESID 557 (S): CB 64.803 64.803 65.145 -0.342 RESID 557 (S): H 8.681 8.681 7.934 0.747 RESID 558 (W): N 123.928 123.928 124.147 -0.219 RESID 558 (W): HA 4.452 4.452 4.637 -0.185 RESID 558 (W): C 178.891 178.891 176.829 2.062 RESID 558 (W): CA 58.074 58.074 57.463 0.611 RESID 558 (W): CB 30.706 30.706 29.945 0.761 RESID 558 (W): H 8.392 8.392 8.613 -0.221 RESID 559 (T): N 111.067 111.067 121.664 -10.597 RESID 559 (T): HA 4.037 4.037 4.170 -0.133 RESID 559 (T): C 174.782 174.782 174.877 -0.095 RESID 559 (T): CA 61.321 61.321 63.638 -2.317 RESID 559 (T): CB 70.561 70.561 69.583 0.978 RESID 559 (T): H 7.953 7.953 8.306 -0.353 RESID 560 (A): N 123.046 123.046 123.486 -0.440 RESID 560 (A): HA 4.451 4.451 4.200 0.251 RESID 560 (A): C 178.493 178.493 176.732 1.761 RESID 560 (A): CA 51.914 51.914 52.413 -0.499 RESID 560 (A): CB 17.999 17.999 18.794 -0.795 RESID 560 (A): H 8.437 8.437 8.365 0.072 RESID 561 (A): N 129.644 129.644 127.592 2.052 RESID 561 (A): HA 3.941 3.941 4.065 -0.124 RESID 561 (A): CA 51.756 51.756 49.854 1.902 RESID 561 (A): CB 16.150 16.150 18.486 -2.336 RESID 561 (A): H 8.828 8.828 8.331 0.497 RESID 562 (P): HA 3.898 3.898 4.368 -0.470 RESID 562 (P): C 173.280 173.280 176.692 -3.412 RESID 562 (P): CA 63.439 63.439 62.064 1.375 RESID 562 (P): CB 33.511 33.511 33.502 0.009 RESID 563 (G): N 112.224 112.224 109.240 2.984 RESID 563 (G): C 173.977 173.977 174.002 -0.025 RESID 563 (G): CA 43.949 43.949 46.014 -2.065 RESID 563 (G): H 8.763 8.763 8.029 0.734 RESID 564 (V): N 123.427 123.427 117.389 6.038 RESID 564 (V): HA 4.401 4.401 4.464 -0.063 RESID 564 (V): C 174.734 174.734 174.994 -0.260 RESID 564 (V): CA 60.888 60.888 59.891 0.997 RESID 564 (V): CB 34.901 34.901 35.904 -1.003 RESID 565 (K): N 128.212 128.212 123.729 4.483 RESID 565 (K): HA 3.109 3.109 3.829 -0.720 RESID 565 (K): C 176.437 176.437 176.047 0.390 RESID 565 (K): CA 57.187 57.187 55.272 1.915 RESID 565 (K): CB 32.414 32.414 32.170 0.244 RESID 565 (K): H 8.486 8.486 8.400 0.086 RESID 566 (M): N 124.964 124.964 124.037 0.927 RESID 566 (M): HA 4.228 4.228 4.156 0.072 RESID 566 (M): C 175.652 175.652 175.904 -0.252 RESID 566 (M): CA 56.485 56.485 56.735 -0.250 RESID 566 (M): CB 35.011 35.011 32.378 2.633 RESID 566 (M): H 8.202 8.202 8.452 -0.250 RESID 567 (Q): N 121.561 121.561 123.958 -2.397 RESID 567 (Q): HA 4.437 4.437 4.446 -0.009 RESID 567 (Q): C 175.809 175.809 175.395 0.414 RESID 567 (Q): CA 54.822 54.822 54.724 0.098 RESID 567 (Q): CB 30.182 30.182 30.912 -0.730 RESID 567 (Q): H 8.489 8.489 8.167 0.322 RESID 568 (D): N 121.881 121.881 125.087 -3.206 RESID 568 (D): HA 4.783 4.783 4.398 0.385 RESID 568 (D): C 176.715 176.715 175.752 0.963 RESID 568 (D): CA 56.167 56.167 56.544 -0.376 RESID 568 (D): CB 40.239 40.239 41.618 -1.379 RESID 568 (D): H 8.780 8.780 8.762 0.018 RESID 569 (A): N 122.696 122.696 125.888 -3.192 RESID 569 (A): HA 4.352 4.352 4.236 0.116 RESID 569 (A): C 175.165 175.165 177.415 -2.250 RESID 569 (A): CA 50.493 50.493 51.595 -1.102 RESID 569 (A): CB 21.735 21.735 20.518 1.217 RESID 569 (A): H 8.463 8.463 8.249 0.214 RESID 570 (E): N 120.083 120.083 117.845 2.238 RESID 570 (E): HA 4.351 4.351 4.515 -0.164 RESID 570 (E): C 174.683 174.683 176.717 -2.034 RESID 570 (E): CA 57.525 57.525 56.153 1.372 RESID 570 (E): CB 27.231 27.231 31.004 -3.773 RESID 570 (E): H 10.398 10.398 8.666 1.732 RESID 571 (I): N 119.363 119.363 120.835 -1.472 RESID 571 (I): HA 4.379 4.379 4.223 0.156 RESID 571 (I): C 174.913 174.913 176.686 -1.773 RESID 571 (I): CA 58.820 58.820 61.997 -3.177 RESID 571 (I): CB 39.586 39.586 38.437 1.149 RESID 571 (I): H 6.526 6.526 7.839 -1.313 RESID 572 (S): N 121.258 121.258 115.081 6.177 RESID 572 (S): HA 4.352 4.352 4.552 -0.200 RESID 572 (S): C 175.617 175.617 173.932 1.685 RESID 572 (S): CA 60.125 60.125 58.646 1.479 RESID 572 (S): CB 63.063 63.063 63.624 -0.561 RESID 572 (S): H 8.618 8.618 8.215 0.403 RESID 573 (G): N 111.836 111.836 111.867 -0.031 RESID 573 (G): C 173.828 173.828 173.173 0.655 RESID 573 (G): CA 44.855 44.855 45.172 -0.317 RESID 573 (G): H 8.691 8.691 8.877 -0.186 RESID 574 (Y): N 116.297 116.297 120.508 -4.211 RESID 574 (Y): HA 5.761 5.761 4.744 1.017 RESID 574 (Y): C 175.520 175.520 174.275 1.245 RESID 574 (Y): CA 56.519 56.519 57.193 -0.674 RESID 574 (Y): CB 41.917 41.917 40.746 1.171 RESID 574 (Y): H 7.854 7.854 7.583 0.271 RESID 575 (A): N 126.117 126.117 123.554 2.563 RESID 575 (A): HA 5.407 5.407 5.201 0.206 RESID 575 (A): C 176.096 176.096 175.080 1.016 RESID 575 (A): CA 50.372 50.372 50.244 0.128 RESID 575 (A): CB 24.366 24.366 21.818 2.548 RESID 576 (K): HA 5.710 5.710 5.343 0.367 RESID 576 (K): C 173.794 173.794 174.746 -0.952 RESID 576 (K): CA 55.390 55.390 55.124 0.266 RESID 576 (K): CB 36.941 36.941 36.370 0.572 RESID 577 (I): N 120.000 120.000 121.445 -1.445 RESID 577 (I): HA 4.445 4.445 4.705 -0.260 RESID 577 (I): C 171.242 171.242 173.292 -2.050 RESID 577 (I): CA 60.380 60.380 59.017 1.363 RESID 577 (I): CB 42.316 42.316 42.144 0.172 RESID 577 (I): H 8.041 8.041 8.904 -0.863 RESID 578 (T): N 122.357 122.357 121.572 0.785 RESID 578 (T): HA 5.344 5.344 5.406 -0.062 RESID 578 (T): C 173.601 173.601 174.147 -0.546 RESID 578 (T): CA 61.849 61.849 60.475 1.374 RESID 578 (T): CB 70.593 70.593 70.591 0.002 RESID 578 (T): H 8.043 8.043 8.405 -0.362 RESID 579 (V): N 126.489 126.489 124.764 1.725 RESID 579 (V): HA 4.140 4.140 4.166 -0.026 RESID 579 (V): C 174.015 174.015 174.503 -0.488 RESID 579 (V): CA 60.252 60.252 60.621 -0.369 RESID 579 (V): CB 35.153 35.153 34.412 0.741 RESID 579 (V): H 9.349 9.349 8.495 0.854 RESID 580 (D): N 126.891 126.891 126.951 -0.060 RESID 580 (D): HA 4.867 4.867 5.098 -0.231 RESID 580 (D): C 176.752 176.752 176.238 0.514 RESID 580 (D): CA 53.526 53.526 53.860 -0.334 RESID 580 (D): CB 41.816 41.816 41.151 0.665 RESID 580 (D): H 8.616 8.616 8.565 0.051 RESID 581 (I): N 118.893 118.893 119.252 -0.359 RESID 581 (I): HA 4.588 4.588 4.423 0.165 RESID 581 (I): C 176.717 176.717 176.555 0.162 RESID 581 (I): CA 60.101 60.101 60.871 -0.770 RESID 581 (I): CB 38.055 38.055 38.974 -0.919 RESID 581 (I): H 8.627 8.627 7.792 0.835 RESID 582 (G): N 114.728 114.728 112.480 2.248 RESID 582 (G): C 174.442 174.442 174.944 -0.502 RESID 582 (G): CA 47.605 47.605 45.745 1.860 RESID 582 (G): H 9.075 9.075 7.986 1.089 RESID 583 (S): N 120.404 120.404 113.933 6.471 RESID 583 (S): HA 4.549 4.549 4.265 0.284 RESID 583 (S): C 175.149 175.149 173.390 1.759 RESID 583 (S): CA 58.133 58.133 57.880 0.253 RESID 583 (S): CB 63.647 63.647 63.046 0.601 RESID 583 (S): H 8.812 8.812 8.422 0.390 RESID 584 (A): N 125.527 125.527 123.326 2.201 RESID 584 (A): HA 4.417 4.417 4.530 -0.113 RESID 584 (A): C 175.867 175.867 176.179 -0.312 RESID 584 (A): CA 52.367 52.367 51.710 0.657 RESID 584 (A): CB 20.064 20.064 20.369 -0.305 RESID 584 (A): H 7.820 7.820 7.666 0.154 RESID 585 (S): N 109.786 109.786 113.656 -3.870 RESID 585 (S): HA 4.564 4.564 4.582 -0.018 RESID 585 (S): C 173.978 173.978 173.575 0.403 RESID 585 (S): CA 58.220 58.220 58.158 0.062 RESID 585 (S): CB 64.962 64.962 64.277 0.685 RESID 585 (S): H 8.785 8.785 8.519 0.266 RESID 586 (Q): N 116.690 116.690 119.708 -3.018 RESID 586 (Q): HA 5.148 5.148 4.902 0.246 RESID 586 (Q): C 172.923 172.923 173.176 -0.253 RESID 586 (Q): CA 53.996 53.996 55.196 -1.200 RESID 586 (Q): CB 34.540 34.540 32.910 1.630 RESID 586 (Q): H 7.144 7.144 7.502 -0.358 RESID 587 (L): N 123.011 123.011 121.532 1.479 RESID 587 (L): HA 4.668 4.668 5.026 -0.358 RESID 587 (L): C 173.426 173.426 174.164 -0.738 RESID 587 (L): CA 53.378 53.378 53.751 -0.373 RESID 587 (L): CB 47.658 47.658 46.197 1.461 RESID 587 (L): H 9.226 9.226 9.082 0.144 RESID 588 (E): N 129.185 129.185 124.545 4.640 RESID 588 (E): HA 5.309 5.309 5.447 -0.138 RESID 588 (E): C 175.409 175.409 175.208 0.201 RESID 588 (E): CA 54.650 54.650 54.427 0.223 RESID 588 (E): CB 32.048 32.048 32.833 -0.785 RESID 588 (E): H 8.830 8.830 8.378 0.452 RESID 589 (A): N 126.011 126.011 127.082 -1.071 RESID 589 (A): HA 5.903 5.903 5.301 0.602 RESID 589 (A): C 174.861 174.861 175.312 -0.451 RESID 589 (A): CA 51.147 51.147 51.403 -0.256 RESID 589 (A): CB 24.857 24.857 23.193 1.664 RESID 589 (A): H 9.748 9.748 8.418 1.330 RESID 590 (A): N 120.783 120.783 123.695 -2.912 RESID 590 (A): HA 4.817 4.817 5.006 -0.189 RESID 590 (A): C 174.731 174.731 175.161 -0.430 RESID 590 (A): CA 51.128 51.128 50.337 0.791 RESID 590 (A): CB 23.100 23.100 22.720 0.380 RESID 590 (A): H 9.392 9.392 8.998 0.394 RESID 591 (F): N 116.572 116.572 118.415 -1.843 RESID 591 (F): HA 6.007 6.007 4.899 1.108 RESID 591 (F): C 175.059 175.059 174.035 1.024 RESID 591 (F): CA 56.456 56.456 55.769 0.687 RESID 591 (F): CB 43.323 43.323 42.566 0.757 RESID 591 (F): H 8.394 8.394 8.229 0.165 RESID 592 (N): N 116.166 116.166 120.508 -4.342 RESID 592 (N): HA 5.164 5.164 5.233 -0.069 RESID 592 (N): C 172.073 172.073 175.300 -3.227 RESID 592 (N): CA 53.727 53.727 51.599 2.128 RESID 592 (N): CB 41.232 41.232 41.035 0.197 RESID 592 (N): H 9.117 9.117 9.213 -0.096 RESID 593 (D): N 118.039 118.039 122.123 -4.084 RESID 593 (D): HA 4.219 4.219 4.123 0.096 RESID 593 (D): C 177.248 177.248 177.681 -0.433 RESID 593 (D): CA 52.251 52.251 55.873 -3.622 RESID 593 (D): CB 40.722 40.722 40.696 0.026 RESID 593 (D): H 7.558 7.558 8.115 -0.557 RESID 594 (G): N 110.622 110.622 106.526 4.096 RESID 594 (G): C 173.126 173.126 174.274 -1.148 RESID 594 (G): CA 45.529 45.529 45.559 -0.030 RESID 594 (G): H 8.742 8.742 8.009 0.733 RESID 595 (N): N 120.863 120.863 117.786 3.077 RESID 595 (N): HA 4.757 4.757 4.799 -0.042 RESID 595 (N): C 174.434 174.434 175.200 -0.766 RESID 595 (N): CA 52.167 52.167 53.361 -1.194 RESID 595 (N): CB 39.388 39.388 40.151 -0.763 RESID 595 (N): H 8.424 8.424 8.192 0.232 RESID 596 (N): N 113.308 113.308 114.700 -1.392 RESID 596 (N): HA 4.230 4.230 4.605 -0.375 RESID 596 (N): C 173.796 173.796 173.754 0.042 RESID 596 (N): CA 54.425 54.425 53.565 0.860 RESID 596 (N): CB 38.153 38.153 39.138 -0.985 RESID 596 (N): H 8.744 8.744 8.550 0.194 RESID 597 (N): N 118.418 118.418 121.873 -3.455 RESID 597 (N): HA 5.118 5.118 4.506 0.612 RESID 597 (N): C 173.474 173.474 173.760 -0.286 RESID 597 (N): CA 53.138 53.138 54.558 -1.420 RESID 597 (N): CB 38.622 38.622 38.355 0.267 RESID 597 (N): H 8.032 8.032 7.896 0.136 RESID 598 (W): N 120.990 120.990 125.077 -4.087 RESID 598 (W): HA 4.856 4.856 4.944 -0.088 RESID 598 (W): C 176.220 176.220 175.702 0.518 RESID 598 (W): CA 57.233 57.233 56.346 0.887 RESID 598 (W): CB 32.219 32.219 32.592 -0.373 RESID 598 (W): H 8.842 8.842 8.494 0.348 RESID 599 (D): N 122.210 122.210 123.364 -1.154 RESID 599 (D): HA 5.247 5.247 5.208 0.039 RESID 599 (D): CA 53.246 53.246 52.687 0.559 RESID 599 (D): CB 41.898 41.898 45.215 -3.317 RESID 599 (D): H 9.831 9.831 9.283 0.548 RESID 600 (S): N 117.252 117.252 115.095 2.157 RESID 600 (S): HA 5.141 5.141 4.650 0.491 RESID 600 (S): CA 55.907 55.907 59.439 -3.532 RESID 600 (S): H 9.328 9.328 8.714 0.614 RESID 601 (N): N 123.197 123.197 117.101 6.096 RESID 601 (N): HA 4.429 4.429 4.722 -0.293 RESID 601 (N): C 176.895 176.895 173.589 3.306 RESID 601 (N): CA 53.093 53.093 54.784 -1.691 RESID 601 (N): CB 39.150 39.150 38.050 1.100 RESID 601 (N): H 8.715 8.715 8.432 0.283 RESID 602 (N): N 116.099 116.099 116.770 -0.671 RESID 602 (N): HA 4.444 4.444 4.866 -0.422 RESID 602 (N): C 176.304 176.304 175.172 1.132 RESID 602 (N): CA 54.465 54.465 53.737 0.728 RESID 602 (N): CB 37.277 37.277 39.747 -2.470 RESID 602 (N): H 9.184 9.184 8.195 0.989 RESID 603 (T): N 110.445 110.445 111.636 -1.191 RESID 603 (T): HA 3.835 3.835 4.455 -0.620 RESID 603 (T): C 173.186 173.186 173.215 -0.029 RESID 603 (T): CA 65.006 65.006 62.789 2.217 RESID 603 (T): CB 69.653 69.653 68.911 0.742 RESID 603 (T): H 7.829 7.829 7.836 -0.007 RESID 604 (K): N 121.909 121.909 117.539 4.370 RESID 604 (K): HA 4.137 4.137 4.473 -0.336 RESID 604 (K): C 177.262 177.262 175.533 1.729 RESID 604 (K): CA 57.767 57.767 55.380 2.388 RESID 604 (K): CB 32.376 32.376 33.038 -0.662 RESID 604 (K): H 7.714 7.714 7.571 0.143 RESID 605 (N): N 108.823 108.823 117.108 -8.285 RESID 605 (N): HA 3.940 3.940 4.263 -0.323 RESID 605 (N): C 171.742 171.742 174.554 -2.812 RESID 605 (N): CA 54.159 54.159 54.978 -0.819 RESID 605 (N): CB 39.027 39.027 38.432 0.595 RESID 605 (N): H 8.274 8.274 7.886 0.388 RESID 606 (Y): N 117.628 117.628 117.460 0.168 RESID 606 (Y): HA 4.827 4.827 4.492 0.336 RESID 606 (Y): C 174.468 174.468 174.051 0.417 RESID 606 (Y): CA 57.569 57.569 57.276 0.293 RESID 606 (Y): CB 41.555 41.555 41.964 -0.409 RESID 606 (Y): H 9.055 9.055 8.388 0.667 RESID 607 (L): N 121.811 121.811 121.203 0.608 RESID 607 (L): HA 5.303 5.303 4.340 0.963 RESID 607 (L): C 175.673 175.673 175.409 0.264 RESID 607 (L): CA 53.244 53.244 54.497 -1.253 RESID 607 (L): CB 43.971 43.971 42.634 1.337 RESID 607 (L): H 7.983 7.983 8.293 -0.310 RESID 608 (F): N 121.390 121.390 124.780 -3.390 RESID 608 (F): HA 4.827 4.827 4.815 0.012 RESID 608 (F): C 175.786 175.786 174.959 0.827 RESID 608 (F): CA 56.851 56.851 56.493 0.358 RESID 608 (F): CB 42.563 42.563 42.108 0.455 RESID 608 (F): H 9.240 9.240 8.805 0.435 RESID 609 (S): N 117.589 117.589 115.555 2.034 RESID 609 (S): HA 4.979 4.979 4.749 0.230 RESID 609 (S): C 173.269 173.269 174.031 -0.762 RESID 609 (S): CA 57.811 57.811 55.728 2.083 RESID 609 (S): CB 64.856 64.856 65.240 -0.383 RESID 609 (S): H 8.948 8.948 8.518 0.430 RESID 610 (T): N 112.845 112.845 114.131 -1.286 RESID 610 (T): HA 3.871 3.871 4.154 -0.283 RESID 610 (T): C 174.439 174.439 175.062 -0.623 RESID 610 (T): CA 64.353 64.353 63.248 1.105 RESID 610 (T): CB 69.421 69.421 69.324 0.097 RESID 611 (G): N 112.157 112.157 112.191 -0.034 RESID 611 (G): C 174.430 174.430 172.738 1.692 RESID 611 (G): CA 43.866 43.866 44.769 -0.902 RESID 611 (G): H 8.468 8.468 8.098 0.370 RESID 612 (T): N 120.992 120.992 120.353 0.639 RESID 612 (T): HA 5.483 5.483 5.137 0.346 RESID 612 (T): C 174.819 174.819 173.661 1.158 RESID 612 (T): CA 62.563 62.563 61.480 1.083 RESID 612 (T): CB 70.093 70.093 71.575 -1.482 RESID 612 (T): H 8.736 8.736 8.262 0.474 RESID 613 (S): N 122.602 122.602 121.394 1.208 RESID 613 (S): HA 5.489 5.489 4.911 0.578 RESID 613 (S): C 172.064 172.064 173.236 -1.172 RESID 613 (S): CA 58.813 58.813 57.372 1.441 RESID 613 (S): CB 67.694 67.694 67.084 0.610 RESID 613 (S): H 9.051 9.051 9.223 -0.172 RESID 614 (T): N 117.759 117.759 119.053 -1.294 RESID 614 (T): HA 5.256 5.256 4.990 0.266 RESID 614 (T): C 173.632 173.632 173.147 0.485 RESID 614 (T): CA 62.724 62.724 62.042 0.682 RESID 614 (T): CB 70.908 70.908 70.553 0.355 RESID 614 (T): H 9.523 9.523 8.595 0.928 RESID 615 (Y): N 131.519 131.519 129.498 2.021 RESID 615 (Y): HA 5.213 5.213 4.869 0.344 RESID 615 (Y): C 172.999 172.999 174.901 -1.902 RESID 615 (Y): CA 57.163 57.163 56.588 0.575 RESID 615 (Y): CB 41.569 41.569 40.511 1.058 RESID 615 (Y): H 10.029 10.029 9.530 0.499 RESID 616 (T): N 124.674 124.674 123.499 1.175 RESID 616 (T): HA 4.370 4.370 4.819 -0.449 RESID 616 (T): CA 58.725 58.725 59.509 -0.784 RESID 616 (T): CB 70.070 70.070 70.113 -0.043 RESID 616 (T): H 8.027 8.027 9.269 -1.242 RESID 617 (P): HA 4.092 4.092 4.692 -0.600 RESID 617 (P): C 177.011 177.011 176.142 0.869 RESID 617 (P): CA 62.887 62.887 61.906 0.981 RESID 617 (P): CB 32.324 32.324 32.429 -0.105 RESID 618 (G): N 108.881 108.881 108.092 0.789 RESID 618 (G): C 173.673 173.673 173.471 0.202 RESID 618 (G): CA 43.996 43.996 43.823 0.173 RESID 618 (G): H 8.261 8.261 8.499 -0.238 RESID 619 (S): N 114.743 114.743 115.382 -0.639 RESID 619 (S): HA 4.537 4.537 4.560 -0.023 RESID 619 (S): C 175.706 175.706 173.866 1.840 RESID 619 (S): CA 57.617 57.617 57.864 -0.247 RESID 619 (S): CB 64.294 64.294 64.599 -0.305 RESID 619 (S): H 8.380 8.380 8.187 0.193 RESID 620 (N): N 121.360 121.360 122.920 -1.560 RESID 620 (N): HA 4.412 4.412 4.571 -0.159 RESID 620 (N): C 175.289 175.289 174.663 0.626 RESID 620 (N): CA 54.353 54.353 53.656 0.698 RESID 620 (N): CB 37.733 37.733 37.473 0.260 RESID 620 (N): H 9.296 9.296 8.864 0.432 RESID 621 (G): N 105.883 105.883 105.090 0.793 RESID 621 (G): C 174.510 174.510 173.507 1.003 RESID 621 (G): CA 45.229 45.229 45.786 -0.557 RESID 621 (G): H 8.528 8.528 8.414 0.114 RESID 622 (A): N 123.803 123.803 122.064 1.739 RESID 622 (A): HA 4.416 4.416 4.515 -0.099 RESID 622 (A): C 176.820 176.820 176.518 0.302 RESID 622 (A): CA 51.851 51.851 50.668 1.183 RESID 622 (A): CB 19.804 19.804 20.308 -0.504 RESID 622 (A): H 7.486 7.486 7.785 -0.299 RESID 623 (A): N 123.284 123.284 126.975 -3.691 RESID 623 (A): HA 4.590 4.590 4.303 0.287 RESID 623 (A): C 178.770 178.770 177.872 0.898 RESID 623 (A): CA 52.627 52.627 53.050 -0.423 RESID 623 (A): CB 20.087 20.087 19.585 0.502 RESID 623 (A): H 8.397 8.397 8.639 -0.242 RESID 624 (G): N 108.970 108.970 109.574 -0.604 RESID 624 (G): C 173.156 173.156 173.541 -0.385 RESID 624 (G): CA 44.857 44.857 44.640 0.217 RESID 624 (G): H 8.438 8.438 8.563 -0.125 RESID 625 (T): N 108.929 108.929 110.284 -1.355 RESID 625 (T): HA 4.603 4.603 4.698 -0.095 RESID 625 (T): C 172.765 172.765 172.731 0.034 RESID 625 (T): CA 60.350 60.350 60.990 -0.640 RESID 625 (T): CB 72.295 72.295 71.935 0.360 RESID 625 (T): H 7.833 7.833 8.297 -0.464 RESID 626 (I): N 123.623 123.623 119.583 4.040 RESID 626 (I): HA 4.817 4.817 5.275 -0.458 RESID 626 (I): C 175.596 175.596 175.416 0.180 RESID 626 (I): CA 61.049 61.049 59.680 1.369 RESID 626 (I): CB 41.178 41.178 39.573 1.605 RESID 626 (I): H 8.594 8.594 8.257 0.337 RESID 627 (R): N 127.431 127.431 128.155 -0.724 RESID 627 (R): HA 4.935 4.935 4.709 0.226 RESID 627 (R): C 175.183 175.183 175.564 -0.381 RESID 627 (R): CA 53.768 53.768 54.423 -0.655 RESID 627 (R): CB 33.776 33.776 32.467 1.309 RESID 627 (R): H 8.979 8.979 9.023 -0.044 RESID 628 (T): N 118.452 118.452 119.062 -0.610 RESID 628 (T): HA 4.410 4.410 4.376 0.034 RESID 628 (T): C 174.845 174.845 175.114 -0.269 RESID 628 (T): CA 63.962 63.962 62.300 1.661 RESID 628 (T): CB 69.488 69.488 69.298 0.190 RESID 628 (T): H 8.697 8.697 8.507 0.190 RESID 629 (G): N 114.137 114.137 110.327 3.810 RESID 629 (G): C 171.903 171.903 172.930 -1.027 RESID 629 (G): CA 43.747 43.747 44.220 -0.473 RESID 629 (G): H 8.626 8.626 8.354 0.272 RESID 630 (A): N 120.627 120.627 124.519 -3.892 RESID 630 (A): HA 3.692 3.692 4.155 -0.463 RESID 630 (A): CA 49.428 49.428 50.893 -1.465 RESID 630 (A): CB 18.071 18.071 18.717 -0.646 RESID 630 (A): H 7.980 7.980 8.074 -0.094 RESID 631 (P): HA 4.125 4.125 4.455 -0.330 RESID 631 (P): C 175.721 175.721 175.855 -0.134 RESID 631 (P): CA 62.940 62.940 62.405 0.535 RESID 631 (P): CB 31.745 31.745 32.690 -0.944 RESID 632 (S): N 113.689 113.689 116.535 -2.846 RESID 632 (S): HA 4.295 4.295 4.512 -0.217 RESID 632 (S): C 173.816 173.816 173.670 0.146 RESID 632 (S): CA 57.689 57.689 58.572 -0.883 RESID 632 (S): CB 64.133 64.133 62.827 1.306 RESID 632 (S): H 7.969 7.969 8.374 -0.405 N HA C CA CB H RESID 532 (T): 1.327 0.279 0.363 -1.774 1.227 -0.114 RESID 533 (T): 1.951 -0.154 0.286 -0.131 -0.894 0.270 RESID 534 (N): 3.210 -0.034 -0.751 -0.023 -1.158 0.354 RESID 535 (K): 1.886 0.208 0.619 -0.902 0.041 0.094 RESID 536 (V): 1.020 0.225 -0.341 -0.107 1.700 -0.137 RESID 537 (T): 0.830 0.286 -0.629 -0.010 0.533 0.779 RESID 538 (V): 0.628 -0.022 1.326 -0.210 0.874 -0.333 RESID 539 (Y): -2.924 -0.090 -0.695 0.628 0.281 0.041 RESID 540 (Y): -1.074 -0.762 -0.852 0.990 0.213 0.647 RESID 541 (K): 3.292 -0.670 -2.173 0.499 0.174 0.544 RESID 542 (K): -2.428 -0.390 4.329 -4.677 -1.233 -0.287 RESID 543 (G): 0.092 ----- 0.965 1.638 ----- -0.428 RESID 544 (F): 1.046 -0.046 -0.761 -3.596 -2.118 -0.338 RESID 545 (N): 2.716 -0.287 1.611 2.860 0.043 0.384 RESID 546 (S): -1.844 0.027 ----- -3.723 -0.556 ----- RESID 547 (P): ----- -0.073 0.426 0.547 0.269 ----- RESID 548 (Y): 4.219 0.261 0.163 -0.867 -2.589 0.183 RESID 549 (I): -2.186 0.054 -1.985 -0.532 0.007 ----- RESID 550 (H): 6.191 0.580 1.747 -0.360 1.842 0.489 RESID 551 (Y): -0.466 0.986 0.515 1.189 1.251 0.136 RESID 552 (R): -1.993 -0.179 ----- -0.010 -0.229 -0.179 RESID 553 (P): ----- 0.062 0.041 0.016 -0.898 ----- RESID 554 (A): 3.269 0.236 2.724 -0.572 -0.548 0.005 RESID 555 (G): 9.382 ----- 1.280 0.921 ----- 0.981 RESID 556 (G): -0.978 ----- 0.043 -0.638 ----- 0.594 RESID 557 (S): 1.412 0.074 0.242 0.127 -0.342 0.747 RESID 558 (W): -0.219 -0.185 2.062 0.611 0.761 -0.221 RESID 559 (T): -10.597 -0.133 -0.095 -2.317 0.978 -0.353 RESID 560 (A): -0.440 0.251 1.761 -0.499 -0.795 0.072 RESID 561 (A): 2.052 -0.124 ----- 1.902 -2.336 0.497 RESID 562 (P): ----- -0.470 -3.412 1.375 0.009 ----- RESID 563 (G): 2.984 ----- -0.025 -2.065 ----- 0.734 RESID 564 (V): 6.038 -0.063 -0.260 0.997 -1.003 ----- RESID 565 (K): 4.483 -0.720 0.390 1.915 0.244 0.086 RESID 566 (M): 0.927 0.072 -0.252 -0.250 2.633 -0.250 RESID 567 (Q): -2.397 -0.009 0.414 0.098 -0.730 0.322 RESID 568 (D): -3.206 0.385 0.963 -0.376 -1.379 0.018 RESID 569 (A): -3.192 0.116 -2.250 -1.102 1.217 0.214 RESID 570 (E): 2.238 -0.164 -2.034 1.372 -3.773 1.732 RESID 571 (I): -1.472 0.156 -1.773 -3.177 1.149 -1.313 RESID 572 (S): 6.177 -0.200 1.685 1.479 -0.561 0.403 RESID 573 (G): -0.031 ----- 0.655 -0.317 ----- -0.186 RESID 574 (Y): -4.211 1.017 1.245 -0.674 1.171 0.271 RESID 575 (A): 2.563 0.206 1.016 0.128 2.548 ----- RESID 576 (K): ----- 0.367 -0.952 0.266 0.572 ----- RESID 577 (I): -1.445 -0.260 -2.050 1.363 0.172 -0.863 RESID 578 (T): 0.785 -0.062 -0.546 1.374 0.002 -0.362 RESID 579 (V): 1.725 -0.026 -0.488 -0.369 0.741 0.854 RESID 580 (D): -0.060 -0.231 0.514 -0.334 0.665 0.051 RESID 581 (I): -0.359 0.165 0.162 -0.770 -0.919 0.835 RESID 582 (G): 2.248 ----- -0.502 1.860 ----- 1.089 RESID 583 (S): 6.471 0.284 1.759 0.253 0.601 0.390 RESID 584 (A): 2.201 -0.113 -0.312 0.657 -0.305 0.154 RESID 585 (S): -3.870 -0.018 0.403 0.062 0.685 0.266 RESID 586 (Q): -3.018 0.246 -0.253 -1.200 1.630 -0.358 RESID 587 (L): 1.479 -0.358 -0.738 -0.373 1.461 0.144 RESID 588 (E): 4.640 -0.138 0.201 0.223 -0.785 0.452 RESID 589 (A): -1.071 0.602 -0.451 -0.256 1.664 1.330 RESID 590 (A): -2.912 -0.189 -0.430 0.791 0.380 0.394 RESID 591 (F): -1.843 1.108 1.024 0.687 0.757 0.165 RESID 592 (N): -4.342 -0.069 -3.227 2.128 0.197 -0.096 RESID 593 (D): -4.084 0.096 -0.433 -3.622 0.026 -0.557 RESID 594 (G): 4.096 ----- -1.148 -0.030 ----- 0.733 RESID 595 (N): 3.077 -0.042 -0.766 -1.194 -0.763 0.232 RESID 596 (N): -1.392 -0.375 0.042 0.860 -0.985 0.194 RESID 597 (N): -3.455 0.612 -0.286 -1.420 0.267 0.136 RESID 598 (W): -4.087 -0.088 0.518 0.887 -0.373 0.348 RESID 599 (D): -1.154 0.039 ----- 0.559 -3.317 0.548 RESID 600 (S): 2.157 0.491 ----- -3.532 ----- 0.614 RESID 601 (N): 6.096 -0.293 3.306 -1.691 1.100 0.283 RESID 602 (N): -0.671 -0.422 1.132 0.728 -2.470 0.989 RESID 603 (T): -1.191 -0.620 -0.029 2.217 0.742 -0.007 RESID 604 (K): 4.370 -0.336 1.729 2.388 -0.662 0.143 RESID 605 (N): -8.285 -0.323 -2.812 -0.819 0.595 0.388 RESID 606 (Y): 0.168 0.336 0.417 0.293 -0.409 0.667 RESID 607 (L): 0.608 0.963 0.264 -1.253 1.337 -0.310 RESID 608 (F): -3.390 0.012 0.827 0.358 0.455 0.435 RESID 609 (S): 2.034 0.230 -0.762 2.083 -0.383 0.430 RESID 610 (T): -1.286 -0.283 -0.623 1.105 0.097 ----- RESID 611 (G): -0.034 ----- 1.692 -0.902 ----- 0.370 RESID 612 (T): 0.639 0.346 1.158 1.083 -1.482 0.474 RESID 613 (S): 1.208 0.578 -1.172 1.441 0.610 -0.172 RESID 614 (T): -1.294 0.266 0.485 0.682 0.355 0.928 RESID 615 (Y): 2.021 0.344 -1.902 0.575 1.058 0.499 RESID 616 (T): 1.175 -0.449 ----- -0.784 -0.043 -1.242 RESID 617 (P): ----- -0.600 0.869 0.981 -0.105 ----- RESID 618 (G): 0.789 ----- 0.202 0.173 ----- -0.238 RESID 619 (S): -0.639 -0.023 1.840 -0.247 -0.305 0.193 RESID 620 (N): -1.560 -0.159 0.626 0.698 0.260 0.432 RESID 621 (G): 0.793 ----- 1.003 -0.557 ----- 0.114 RESID 622 (A): 1.739 -0.099 0.302 1.183 -0.504 -0.299 RESID 623 (A): -3.691 0.287 0.898 -0.423 0.502 -0.242 RESID 624 (G): -0.604 ----- -0.385 0.217 ----- -0.125 RESID 625 (T): -1.355 -0.095 0.034 -0.640 0.360 -0.464 RESID 626 (I): 4.040 -0.458 0.180 1.369 1.605 0.337 RESID 627 (R): -0.724 0.226 -0.381 -0.655 1.309 -0.044 RESID 628 (T): -0.610 0.034 -0.269 1.661 0.190 0.190 RESID 629 (G): 3.810 ----- -1.027 -0.473 ----- 0.272 RESID 630 (A): -3.892 -0.463 ----- -1.465 -0.646 -0.094 RESID 631 (P): ----- -0.330 -0.134 0.535 -0.944 ----- RESID 632 (S): -2.846 -0.217 0.146 -0.883 1.306 -0.405 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 95 Average Difference: -0.247 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 113 Average Difference: -0.019 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 95 Average Difference: -0.083 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 102 Average Difference: 0.014 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 88 Average Difference: -0.049 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 90 Average Difference: -0.185 +/- 0.492 ppm