For BMRB entry 25007: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.749 -0.093 RESID 451 (H): C 174.793 174.793 174.264 0.529 RESID 451 (H): CA 55.947 55.947 55.410 0.537 RESID 451 (H): CB 29.903 29.903 29.975 -0.072 RESID 452 (M): N 123.193 123.193 120.538 2.655 RESID 452 (M): C 173.991 173.991 174.186 -0.195 RESID 452 (M): CA 53.192 53.192 52.966 0.226 RESID 452 (M): CB 31.977 31.977 32.692 -0.715 RESID 452 (M): H 8.342 8.342 7.560 0.782 RESID 453 (P): HA 4.293 4.293 4.513 -0.220 RESID 453 (P): C 175.733 175.733 176.324 -0.591 RESID 453 (P): CA 62.734 62.734 62.191 0.543 RESID 453 (P): CB 32.139 32.139 32.583 -0.444 RESID 454 (V): N 122.227 122.227 123.368 -1.141 RESID 454 (V): HA 3.732 3.732 3.910 -0.178 RESID 454 (V): C 175.296 175.296 175.764 -0.468 RESID 454 (V): CA 63.126 63.126 62.502 0.624 RESID 454 (V): CB 32.085 32.085 31.839 0.246 RESID 454 (V): H 7.799 7.799 8.405 -0.606 RESID 455 (L): N 129.419 129.419 129.403 0.016 RESID 455 (L): HA 4.435 4.435 4.692 -0.257 RESID 455 (L): C 176.294 176.294 175.488 0.806 RESID 455 (L): CA 52.797 52.797 53.395 -0.598 RESID 455 (L): CB 43.631 43.631 44.870 -1.239 RESID 455 (L): H 8.571 8.571 8.516 0.055 RESID 456 (I): N 120.867 120.867 126.011 -5.144 RESID 456 (I): HA 4.229 4.229 4.437 -0.208 RESID 456 (I): C 176.619 176.619 176.607 0.012 RESID 456 (I): CA 60.780 60.780 61.654 -0.874 RESID 456 (I): CB 36.796 36.796 36.836 -0.039 RESID 456 (I): H 8.507 8.507 8.582 -0.075 RESID 457 (T): N 120.915 120.915 120.097 0.818 RESID 457 (T): HA 4.285 4.285 4.205 0.080 RESID 457 (T): C 175.963 175.963 175.143 0.820 RESID 457 (T): CA 62.753 62.753 63.571 -0.818 RESID 457 (T): CB 67.879 67.879 69.437 -1.558 RESID 457 (T): H 8.657 8.657 8.187 0.470 RESID 458 (R): N 122.699 122.699 123.392 -0.693 RESID 458 (R): HA 4.923 4.923 4.863 0.060 RESID 458 (R): C 173.213 173.213 173.753 -0.540 RESID 458 (R): CA 53.918 53.918 52.447 1.471 RESID 458 (R): CB 32.559 32.559 31.367 1.192 RESID 458 (R): H 7.552 7.552 7.524 0.028 RESID 459 (P): HA 4.298 4.298 4.388 -0.090 RESID 459 (P): C 175.741 175.741 176.485 -0.744 RESID 459 (P): CA 62.575 62.575 62.801 -0.226 RESID 459 (P): CB 32.551 32.551 32.292 0.259 RESID 460 (L): N 115.474 115.474 121.218 -5.744 RESID 460 (L): HA 4.563 4.563 4.423 0.140 RESID 460 (L): C 176.142 176.142 177.910 -1.768 RESID 460 (L): CA 55.013 55.013 54.461 0.552 RESID 460 (L): CB 45.292 45.292 43.087 2.205 RESID 460 (L): H 6.157 6.157 8.336 -2.179 RESID 461 (E): N 120.613 120.613 120.470 0.143 RESID 461 (E): HA 4.795 4.795 4.333 0.462 RESID 461 (E): C 175.540 175.540 175.772 -0.232 RESID 461 (E): CA 54.657 54.657 56.869 -2.212 RESID 461 (E): CB 32.600 32.600 30.366 2.234 RESID 461 (E): H 8.387 8.387 8.850 -0.463 RESID 462 (D): N 122.579 122.579 119.531 3.048 RESID 462 (D): HA 5.031 5.031 4.659 0.372 RESID 462 (D): C 176.359 176.359 175.582 0.777 RESID 462 (D): CA 55.433 55.433 53.915 1.518 RESID 462 (D): CB 41.069 41.069 41.501 -0.432 RESID 462 (D): H 8.599 8.599 8.442 0.157 RESID 463 (Q): N 117.028 117.028 119.673 -2.645 RESID 463 (Q): HA 4.667 4.667 4.459 0.208 RESID 463 (Q): C 173.563 173.563 174.817 -1.254 RESID 463 (Q): CA 54.227 54.227 54.816 -0.589 RESID 463 (Q): CB 33.204 33.204 30.639 2.565 RESID 463 (Q): H 8.755 8.755 7.726 1.029 RESID 464 (L): N 127.581 127.581 118.393 9.188 RESID 464 (L): HA 5.307 5.307 5.136 0.171 RESID 464 (L): C 175.838 175.838 175.892 -0.054 RESID 464 (L): CA 54.667 54.667 54.104 0.563 RESID 464 (L): CB 44.018 44.018 43.121 0.897 RESID 464 (L): H 8.415 8.415 8.271 0.144 RESID 465 (V): N 119.279 119.279 116.813 2.466 RESID 465 (V): HA 4.774 4.774 4.593 0.181 RESID 465 (V): C 173.711 173.711 174.563 -0.852 RESID 465 (V): CA 58.517 58.517 59.730 -1.213 RESID 465 (V): CB 36.110 36.110 35.452 0.658 RESID 465 (V): H 8.695 8.695 8.021 0.674 RESID 466 (M): N 119.214 119.214 118.405 0.809 RESID 466 (M): HA 5.247 5.247 5.161 0.086 RESID 466 (M): C 176.491 176.491 176.735 -0.244 RESID 466 (M): CA 52.783 52.783 53.745 -0.962 RESID 466 (M): CB 33.609 33.609 35.922 -2.313 RESID 466 (M): H 8.073 8.073 8.306 -0.233 RESID 467 (V): N 119.566 119.566 121.478 -1.912 RESID 467 (V): HA 3.420 3.420 4.345 -0.925 RESID 467 (V): C 176.899 176.899 177.501 -0.602 RESID 467 (V): CA 64.475 64.475 63.459 1.016 RESID 467 (V): CB 32.180 32.180 31.308 0.872 RESID 467 (V): H 7.891 7.891 7.915 -0.024 RESID 468 (G): N 115.391 115.391 115.592 -0.201 RESID 468 (G): C 174.446 174.446 173.474 0.972 RESID 468 (G): CA 44.690 44.690 44.729 -0.039 RESID 468 (G): H 9.784 9.784 8.480 1.304 RESID 469 (Q): N 120.312 120.312 120.619 -0.307 RESID 469 (Q): HA 4.396 4.396 4.517 -0.121 RESID 469 (Q): C 174.534 174.534 174.992 -0.458 RESID 469 (Q): CA 55.882 55.882 54.525 1.357 RESID 469 (Q): CB 30.330 30.330 31.328 -0.997 RESID 469 (Q): H 7.948 7.948 7.725 0.223 RESID 470 (R): N 122.876 122.876 122.119 0.757 RESID 470 (R): HA 4.559 4.559 5.268 -0.709 RESID 470 (R): C 175.944 175.944 175.764 0.180 RESID 470 (R): CA 55.425 55.425 55.359 0.066 RESID 470 (R): CB 31.418 31.418 31.186 0.232 RESID 470 (R): H 8.133 8.133 8.433 -0.300 RESID 471 (V): N 126.868 126.868 122.377 4.491 RESID 471 (V): HA 4.125 4.125 4.092 0.033 RESID 471 (V): C 173.258 173.258 174.203 -0.945 RESID 471 (V): CA 60.324 60.324 61.401 -1.077 RESID 471 (V): CB 34.719 34.719 33.485 1.234 RESID 471 (V): H 8.809 8.809 8.578 0.231 RESID 472 (E): N 126.535 126.535 126.845 -0.310 RESID 472 (E): HA 5.064 5.064 4.519 0.545 RESID 472 (E): C 175.149 175.149 175.107 0.042 RESID 472 (E): CA 54.581 54.581 55.146 -0.565 RESID 472 (E): CB 32.264 32.264 30.907 1.357 RESID 472 (E): H 8.650 8.650 8.480 0.170 RESID 473 (F): N 125.481 125.481 126.217 -0.736 RESID 473 (F): HA 4.731 4.731 4.866 -0.135 RESID 473 (F): C 175.039 175.039 174.903 0.136 RESID 473 (F): CA 57.568 57.568 57.092 0.476 RESID 473 (F): CB 41.957 41.957 41.928 0.029 RESID 473 (F): H 9.269 9.269 8.048 1.221 RESID 474 (E): N 120.740 120.740 121.715 -0.975 RESID 474 (E): HA 5.345 5.345 4.384 0.961 RESID 474 (E): C 174.352 174.352 175.081 -0.729 RESID 474 (E): CA 54.701 54.701 54.964 -0.263 RESID 474 (E): CB 33.357 33.357 32.527 0.830 RESID 474 (E): H 8.464 8.464 9.592 -1.128 RESID 475 (C): N 121.489 121.489 121.357 0.132 RESID 475 (C): HA 4.808 4.808 5.336 -0.528 RESID 475 (C): C 172.098 172.098 173.201 -1.103 RESID 475 (C): CA 56.609 56.609 56.073 0.536 RESID 475 (C): CB 30.959 30.959 30.823 0.136 RESID 475 (C): H 8.975 8.975 8.264 0.711 RESID 476 (E): N 123.429 123.429 122.311 1.118 RESID 476 (E): HA 5.508 5.508 5.398 0.110 RESID 476 (E): C 175.188 175.188 175.586 -0.398 RESID 476 (E): CA 55.034 55.034 54.838 0.196 RESID 476 (E): CB 34.226 34.226 33.950 0.276 RESID 476 (E): H 8.550 8.550 8.386 0.164 RESID 477 (V): N 116.564 116.564 116.443 0.121 RESID 477 (V): HA 5.411 5.411 5.160 0.251 RESID 477 (V): C 177.337 177.337 175.776 1.561 RESID 477 (V): CA 58.807 58.807 58.742 0.065 RESID 477 (V): CB 33.847 33.847 34.802 -0.955 RESID 477 (V): H 8.713 8.713 8.400 0.313 RESID 478 (S): N 111.232 111.232 114.611 -3.379 RESID 478 (S): HA 4.040 4.040 4.363 -0.323 RESID 478 (S): C 173.819 173.819 174.427 -0.608 RESID 478 (S): CA 61.120 61.120 59.629 1.491 RESID 478 (S): CB 63.537 63.537 63.580 -0.043 RESID 478 (S): H 8.756 8.756 8.262 0.494 RESID 479 (E): N 116.963 116.963 120.285 -3.322 RESID 479 (E): HA 4.846 4.846 4.503 0.343 RESID 479 (E): C 175.936 175.936 175.007 0.929 RESID 479 (E): CA 54.505 54.505 54.880 -0.375 RESID 479 (E): CB 33.938 33.938 32.084 1.854 RESID 479 (E): H 6.771 6.771 7.876 -1.105 RESID 480 (E): N 124.445 124.445 125.448 -1.003 RESID 480 (E): HA 4.402 4.402 4.314 0.088 RESID 480 (E): C 176.539 176.539 177.035 -0.496 RESID 480 (E): CA 57.860 57.860 56.457 1.403 RESID 480 (E): CB 30.072 30.072 29.520 0.551 RESID 480 (E): H 9.224 9.224 8.809 0.414 RESID 481 (G): C 174.358 174.358 174.478 -0.120 RESID 481 (G): CA 45.799 45.799 45.456 0.343 RESID 482 (A): N 121.272 121.272 122.035 -0.763 RESID 482 (A): HA 4.369 4.369 4.482 -0.113 RESID 482 (A): C 177.182 177.182 177.483 -0.301 RESID 482 (A): CA 52.389 52.389 52.405 -0.016 RESID 482 (A): CB 20.558 20.558 19.940 0.618 RESID 482 (A): H 7.407 7.407 7.400 0.007 RESID 483 (Q): N 121.348 121.348 119.871 1.477 RESID 483 (Q): HA 4.434 4.434 4.398 0.036 RESID 483 (Q): C 175.702 175.702 175.485 0.217 RESID 483 (Q): CA 55.355 55.355 56.102 -0.747 RESID 483 (Q): CB 28.785 28.785 29.071 -0.286 RESID 483 (Q): H 8.508 8.508 8.620 -0.112 RESID 484 (V): N 118.367 118.367 117.026 1.341 RESID 484 (V): HA 4.907 4.907 4.474 0.433 RESID 484 (V): C 174.865 174.865 174.662 0.203 RESID 484 (V): CA 58.403 58.403 59.047 -0.645 RESID 484 (V): CB 34.477 34.477 35.159 -0.682 RESID 484 (V): H 8.269 8.269 8.178 0.091 RESID 485 (K): N 119.929 119.929 120.931 -1.002 RESID 485 (K): HA 4.586 4.586 4.530 0.056 RESID 485 (K): C 173.947 173.947 174.557 -0.610 RESID 485 (K): CA 54.986 54.986 55.614 -0.628 RESID 485 (K): CB 36.634 36.634 35.220 1.414 RESID 485 (K): H 8.013 8.013 7.596 0.417 RESID 486 (W): N 123.614 123.614 126.464 -2.850 RESID 486 (W): HA 5.602 5.602 4.840 0.762 RESID 486 (W): C 175.998 175.998 175.389 0.609 RESID 486 (W): CA 55.808 55.808 56.527 -0.719 RESID 486 (W): CB 32.003 32.003 30.527 1.476 RESID 486 (W): H 8.776 8.776 8.756 0.020 RESID 487 (L): N 121.275 121.275 124.579 -3.304 RESID 487 (L): HA 5.181 5.181 4.966 0.215 RESID 487 (L): C 175.805 175.805 175.473 0.332 RESID 487 (L): CA 53.541 53.541 53.671 -0.130 RESID 487 (L): CB 46.105 46.105 45.463 0.642 RESID 487 (L): H 9.581 9.581 8.483 1.098 RESID 488 (K): N 119.146 119.146 123.684 -4.538 RESID 488 (K): HA 4.439 4.439 4.598 -0.159 RESID 488 (K): C 176.682 176.682 176.388 0.294 RESID 488 (K): CA 55.102 55.102 54.813 0.289 RESID 488 (K): CB 35.535 35.535 33.590 1.945 RESID 488 (K): H 8.681 8.681 9.105 -0.424 RESID 489 (D): N 130.284 130.284 128.591 1.693 RESID 489 (D): HA 4.361 4.361 4.333 0.028 RESID 489 (D): C 176.145 176.145 176.206 -0.061 RESID 489 (D): CA 55.968 55.968 55.787 0.181 RESID 489 (D): CB 40.051 40.051 39.999 0.051 RESID 489 (D): H 9.860 9.860 9.326 0.534 RESID 490 (G): N 101.712 101.712 103.480 -1.768 RESID 490 (G): C 173.542 173.542 173.924 -0.382 RESID 490 (G): CA 45.240 45.240 45.072 0.168 RESID 490 (G): H 8.668 8.668 8.664 0.004 RESID 491 (V): N 123.365 123.365 123.536 -0.171 RESID 491 (V): HA 4.168 4.168 4.190 -0.022 RESID 491 (V): C 175.179 175.179 174.995 0.184 RESID 491 (V): CA 61.629 61.629 61.364 0.265 RESID 491 (V): CB 33.515 33.515 32.941 0.574 RESID 491 (V): H 7.917 7.917 7.806 0.112 RESID 492 (E): N 127.979 127.979 128.108 -0.129 RESID 492 (E): HA 4.395 4.395 4.698 -0.303 RESID 492 (E): C 176.695 176.695 176.297 0.398 RESID 492 (E): CA 57.585 57.585 55.963 1.622 RESID 492 (E): CB 29.870 29.870 30.653 -0.783 RESID 492 (E): H 8.759 8.759 8.677 0.082 RESID 493 (L): N 127.568 127.568 128.215 -0.647 RESID 493 (L): HA 4.539 4.539 4.533 0.006 RESID 493 (L): C 176.807 176.807 176.977 -0.170 RESID 493 (L): CA 54.305 54.305 54.656 -0.350 RESID 493 (L): CB 41.768 41.768 42.411 -0.643 RESID 493 (L): H 8.884 8.884 8.249 0.635 RESID 494 (T): N 115.006 115.006 118.966 -3.960 RESID 494 (T): HA 4.462 4.462 4.370 0.092 RESID 494 (T): C 174.638 174.638 174.524 0.114 RESID 494 (T): CA 61.263 61.263 62.227 -0.964 RESID 494 (T): CB 70.112 70.112 69.810 0.302 RESID 494 (T): H 8.315 8.315 8.656 -0.341 RESID 495 (R): N 121.376 121.376 125.231 -3.855 RESID 495 (R): HA 4.236 4.236 4.616 -0.380 RESID 495 (R): C 176.661 176.661 176.284 0.377 RESID 495 (R): CA 56.528 56.528 54.958 1.570 RESID 495 (R): CB 29.747 29.747 29.406 0.341 RESID 495 (R): H 8.442 8.442 8.380 0.062 RESID 496 (E): N 120.213 120.213 120.044 0.169 RESID 496 (E): HA 4.300 4.300 4.210 0.090 RESID 496 (E): C 176.615 176.615 176.495 0.120 RESID 496 (E): CA 57.036 57.036 58.079 -1.043 RESID 496 (E): CB 30.369 30.369 29.996 0.373 RESID 496 (E): H 8.230 8.230 8.023 0.207 RESID 497 (E): N 120.969 120.969 118.365 2.604 RESID 497 (E): HA 4.432 4.432 4.499 -0.067 RESID 497 (E): C 176.587 176.587 175.061 1.526 RESID 497 (E): CA 56.731 56.731 55.788 0.944 RESID 497 (E): CB 29.467 29.467 30.470 -1.003 RESID 497 (E): H 8.286 8.286 7.894 0.392 RESID 498 (T): N 114.281 114.281 115.697 -1.416 RESID 498 (T): HA 4.540 4.540 4.728 -0.188 RESID 498 (T): C 174.512 174.512 173.108 1.404 RESID 498 (T): CA 61.494 61.494 61.462 0.033 RESID 498 (T): CB 70.298 70.298 69.900 0.398 RESID 498 (T): H 8.192 8.192 8.076 0.116 RESID 499 (F): N 119.424 119.424 124.095 -4.671 RESID 499 (F): HA 4.557 4.557 4.625 -0.068 RESID 499 (F): C 176.196 176.196 176.357 -0.161 RESID 499 (F): CA 58.536 58.536 58.664 -0.128 RESID 499 (F): CB 38.497 38.497 40.120 -1.623 RESID 499 (F): H 8.191 8.191 8.795 -0.604 RESID 500 (K): N 120.866 120.866 119.450 1.416 RESID 500 (K): HA 4.011 4.011 4.164 -0.153 RESID 500 (K): C 175.712 175.712 175.171 0.541 RESID 500 (K): CA 57.773 57.773 57.867 -0.094 RESID 500 (K): CB 33.363 33.363 33.025 0.338 RESID 500 (K): H 7.848 7.848 8.163 -0.315 RESID 501 (Y): N 114.937 114.937 116.373 -1.436 RESID 501 (Y): HA 5.313 5.313 5.109 0.204 RESID 501 (Y): C 175.113 175.113 175.712 -0.599 RESID 501 (Y): CA 55.044 55.044 56.759 -1.715 RESID 501 (Y): CB 41.727 41.727 39.811 1.916 RESID 501 (Y): H 7.214 7.214 7.495 -0.281 RESID 502 (R): N 119.116 119.116 121.117 -2.001 RESID 502 (R): HA 4.543 4.543 4.686 -0.143 RESID 502 (R): C 173.549 173.549 174.300 -0.751 RESID 502 (R): CA 54.462 54.462 54.596 -0.134 RESID 502 (R): CB 32.980 32.980 32.265 0.715 RESID 502 (R): H 8.663 8.663 8.263 0.400 RESID 503 (F): N 121.105 121.105 124.693 -3.588 RESID 503 (F): HA 5.281 5.281 5.126 0.155 RESID 503 (F): C 176.268 176.268 176.260 0.008 RESID 503 (F): CA 55.736 55.736 57.520 -1.784 RESID 503 (F): CB 41.345 41.345 39.893 1.452 RESID 503 (F): H 8.691 8.691 8.954 -0.263 RESID 504 (K): N 121.191 121.191 125.659 -4.468 RESID 504 (K): HA 4.892 4.892 4.784 0.108 RESID 504 (K): C 174.929 174.929 175.118 -0.189 RESID 504 (K): CA 55.269 55.269 54.700 0.569 RESID 504 (K): CB 36.405 36.405 34.900 1.505 RESID 504 (K): H 8.914 8.914 9.005 -0.091 RESID 505 (K): N 126.575 126.575 125.806 0.769 RESID 505 (K): HA 4.860 4.860 4.717 0.143 RESID 505 (K): C 174.542 174.542 175.359 -0.817 RESID 505 (K): CA 55.484 55.484 55.520 -0.036 RESID 505 (K): CB 34.831 34.831 34.073 0.758 RESID 505 (K): H 8.822 8.822 8.843 -0.021 RESID 506 (D): N 125.932 125.932 129.109 -3.177 RESID 506 (D): HA 4.814 4.814 4.854 -0.040 RESID 506 (D): C 176.075 176.075 176.165 -0.090 RESID 506 (D): CA 52.597 52.597 53.442 -0.845 RESID 506 (D): CB 41.813 41.813 41.275 0.538 RESID 506 (D): H 8.911 8.911 8.251 0.660 RESID 507 (G): N 114.443 114.443 112.055 2.388 RESID 507 (G): C 175.318 175.318 174.925 0.393 RESID 507 (G): CA 47.542 47.542 46.568 0.974 RESID 507 (G): H 8.989 8.989 8.474 0.515 RESID 508 (Q): N 128.587 128.587 123.164 5.423 RESID 508 (Q): HA 4.546 4.546 4.416 0.130 RESID 508 (Q): C 174.087 174.087 176.253 -2.166 RESID 508 (Q): CA 57.107 57.107 55.666 1.441 RESID 508 (Q): CB 30.198 30.198 30.046 0.152 RESID 508 (Q): H 9.426 9.426 8.261 1.165 RESID 509 (R): N 120.282 120.282 120.028 0.254 RESID 509 (R): HA 4.971 4.971 4.890 0.081 RESID 509 (R): C 174.531 174.531 175.233 -0.702 RESID 509 (R): CA 56.149 56.149 55.296 0.853 RESID 509 (R): CB 31.984 31.984 32.397 -0.413 RESID 509 (R): H 8.185 8.185 7.660 0.525 RESID 510 (H): N 122.738 122.738 120.565 2.173 RESID 510 (H): HA 5.128 5.128 5.771 -0.643 RESID 510 (H): C 174.763 174.763 174.512 0.251 RESID 510 (H): CA 56.499 56.499 54.904 1.595 RESID 510 (H): CB 35.219 35.219 33.575 1.644 RESID 510 (H): H 8.766 8.766 9.383 -0.617 RESID 511 (H): N 118.975 118.975 123.039 -4.064 RESID 511 (H): HA 6.074 6.074 5.009 1.065 RESID 511 (H): C 173.805 173.805 173.401 0.404 RESID 511 (H): CA 53.886 53.886 54.870 -0.984 RESID 511 (H): CB 33.159 33.159 33.170 -0.011 RESID 511 (H): H 9.314 9.314 9.394 -0.080 RESID 512 (L): N 125.887 125.887 128.860 -2.973 RESID 512 (L): HA 4.382 4.382 4.703 -0.321 RESID 512 (L): C 174.018 174.018 175.091 -1.073 RESID 512 (L): CA 54.038 54.038 53.286 0.752 RESID 512 (L): CB 42.246 42.246 41.958 0.288 RESID 512 (L): H 8.403 8.403 8.673 -0.270 RESID 513 (I): N 127.359 127.359 129.320 -1.961 RESID 513 (I): HA 4.953 4.953 4.691 0.262 RESID 513 (I): C 175.456 175.456 174.463 0.993 RESID 513 (I): CA 59.184 59.184 58.950 0.234 RESID 513 (I): CB 40.899 40.899 39.913 0.986 RESID 513 (I): H 8.885 8.885 8.496 0.389 RESID 514 (I): N 126.969 126.969 131.056 -4.087 RESID 514 (I): HA 4.391 4.391 4.269 0.122 RESID 514 (I): C 175.544 175.544 176.186 -0.642 RESID 514 (I): CA 60.181 60.181 61.531 -1.350 RESID 514 (I): CB 39.580 39.580 37.365 2.215 RESID 514 (I): H 8.929 8.929 8.213 0.716 RESID 515 (N): N 124.537 124.537 126.283 -1.746 RESID 515 (N): HA 4.187 4.187 4.447 -0.260 RESID 515 (N): C 174.955 174.955 175.031 -0.076 RESID 515 (N): CA 57.082 57.082 56.318 0.764 RESID 515 (N): CB 38.847 38.847 38.974 -0.127 RESID 515 (N): H 8.112 8.112 8.295 -0.183 RESID 516 (E): N 117.395 117.395 117.405 -0.010 RESID 516 (E): HA 3.780 3.780 4.617 -0.837 RESID 516 (E): C 173.992 173.992 174.552 -0.560 RESID 516 (E): CA 55.067 55.067 55.400 -0.333 RESID 516 (E): CB 31.592 31.592 31.899 -0.307 RESID 516 (E): H 8.156 8.156 7.931 0.225 RESID 517 (A): N 125.988 125.988 129.668 -3.680 RESID 517 (A): HA 4.145 4.145 4.701 -0.556 RESID 517 (A): C 177.314 177.314 176.084 1.230 RESID 517 (A): CA 53.495 53.495 51.941 1.554 RESID 517 (A): CB 18.842 18.842 20.354 -1.512 RESID 517 (A): H 8.703 8.703 8.171 0.532 RESID 518 (M): N 123.199 123.199 120.079 3.120 RESID 518 (M): HA 4.845 4.845 4.716 0.129 RESID 518 (M): C 177.647 177.647 176.652 0.995 RESID 518 (M): CA 53.070 53.070 53.824 -0.754 RESID 518 (M): CB 35.877 35.877 34.380 1.498 RESID 518 (M): H 9.802 9.802 8.576 1.226 RESID 519 (L): N 123.266 123.266 121.534 1.732 RESID 519 (L): HA 3.822 3.822 4.122 -0.299 RESID 519 (L): C 180.760 180.760 179.657 1.103 RESID 519 (L): CA 59.358 59.358 58.492 0.866 RESID 519 (L): CB 40.910 40.910 41.094 -0.184 RESID 519 (L): H 9.097 9.097 8.555 0.542 RESID 520 (E): N 115.379 115.379 118.146 -2.767 RESID 520 (E): HA 4.243 4.243 4.265 -0.022 RESID 520 (E): C 176.447 176.447 177.439 -0.992 RESID 520 (E): CA 58.255 58.255 58.068 0.187 RESID 520 (E): CB 28.497 28.497 29.400 -0.903 RESID 520 (E): H 9.071 9.071 8.555 0.516 RESID 521 (D): N 117.057 117.057 118.470 -1.413 RESID 521 (D): HA 4.650 4.650 4.723 -0.073 RESID 521 (D): C 176.747 176.747 176.493 0.254 RESID 521 (D): CA 55.790 55.790 55.248 0.542 RESID 521 (D): CB 40.882 40.882 41.018 -0.136 RESID 521 (D): H 8.089 8.089 8.267 -0.178 RESID 522 (A): N 123.576 123.576 121.700 1.876 RESID 522 (A): HA 4.138 4.138 4.387 -0.249 RESID 522 (A): C 176.493 176.493 177.834 -1.341 RESID 522 (A): CA 53.668 53.668 53.577 0.091 RESID 522 (A): CB 19.822 19.822 19.408 0.414 RESID 522 (A): H 7.560 7.560 7.194 0.366 RESID 523 (G): N 107.939 107.939 107.760 0.179 RESID 523 (G): C 171.581 171.581 172.459 -0.878 RESID 523 (G): CA 44.966 44.966 45.346 -0.380 RESID 523 (G): H 8.486 8.486 8.047 0.439 RESID 524 (H): N 119.624 119.624 119.177 0.447 RESID 524 (H): HA 5.284 5.284 5.126 0.158 RESID 524 (H): C 174.529 174.529 175.232 -0.703 RESID 524 (H): CA 55.966 55.966 55.329 0.637 RESID 524 (H): CB 29.911 29.911 30.234 -0.323 RESID 524 (H): H 9.138 9.138 8.405 0.733 RESID 525 (Y): N 127.402 127.402 126.766 0.636 RESID 525 (Y): HA 5.188 5.188 5.360 -0.172 RESID 525 (Y): C 173.765 173.765 174.839 -1.074 RESID 525 (Y): CA 57.235 57.235 57.080 0.155 RESID 525 (Y): CB 40.847 40.847 38.966 1.881 RESID 525 (Y): H 9.571 9.571 8.827 0.744 RESID 526 (A): N 121.895 121.895 126.458 -4.563 RESID 526 (A): HA 5.595 5.595 5.076 0.519 RESID 526 (A): C 175.256 175.256 175.076 0.180 RESID 526 (A): CA 49.674 49.674 50.393 -0.719 RESID 526 (A): CB 24.106 24.106 22.145 1.961 RESID 526 (A): H 9.096 9.096 8.948 0.148 RESID 527 (L): N 121.830 121.830 125.741 -3.911 RESID 527 (L): HA 4.566 4.566 4.683 -0.117 RESID 527 (L): C 175.945 175.945 175.352 0.593 RESID 527 (L): CA 52.867 52.867 53.510 -0.643 RESID 527 (L): CB 42.946 42.946 43.140 -0.194 RESID 527 (L): H 8.164 8.164 7.835 0.329 RESID 528 (C): N 122.905 122.905 128.326 -5.421 RESID 528 (C): HA 4.983 4.983 4.554 0.429 RESID 528 (C): C 174.337 174.337 174.477 -0.140 RESID 528 (C): CA 57.228 57.228 57.896 -0.668 RESID 528 (C): CB 29.887 29.887 26.841 3.046 RESID 528 (C): H 8.974 8.974 8.778 0.196 RESID 529 (T): N 116.293 116.293 115.276 1.017 RESID 529 (T): HA 4.693 4.693 4.716 -0.023 RESID 529 (T): C 175.292 175.292 175.760 -0.468 RESID 529 (T): CA 59.531 59.531 59.200 0.331 RESID 529 (T): CB 71.282 71.282 70.921 0.361 RESID 529 (T): H 8.660 8.660 7.716 0.944 RESID 530 (S): N 115.090 115.090 115.603 -0.513 RESID 530 (S): HA 4.255 4.255 4.156 0.099 RESID 530 (S): C 175.719 175.719 174.814 0.905 RESID 530 (S): CA 59.970 59.970 59.867 0.103 RESID 530 (S): CB 62.914 62.914 62.885 0.029 RESID 530 (S): H 9.373 9.373 8.851 0.522 RESID 531 (G): N 108.629 108.629 106.624 2.005 RESID 531 (G): C 173.708 173.708 173.843 -0.135 RESID 531 (G): CA 45.032 45.032 44.682 0.350 RESID 531 (G): H 8.145 8.145 7.345 0.800 RESID 532 (G): N 109.085 109.085 108.159 0.926 RESID 532 (G): C 170.571 170.571 172.594 -2.023 RESID 532 (G): CA 45.443 45.443 44.275 1.168 RESID 532 (G): H 7.518 7.518 8.123 -0.605 RESID 533 (Q): N 116.769 116.769 123.013 -6.244 RESID 533 (Q): HA 5.329 5.329 4.553 0.776 RESID 533 (Q): C 174.087 174.087 174.868 -0.781 RESID 533 (Q): CA 54.453 54.453 54.556 -0.103 RESID 533 (Q): CB 32.474 32.474 30.503 1.971 RESID 533 (Q): H 8.302 8.302 8.431 -0.129 RESID 534 (A): N 126.978 126.978 129.294 -2.316 RESID 534 (A): HA 4.845 4.845 4.663 0.182 RESID 534 (A): C 174.509 174.509 174.602 -0.093 RESID 534 (A): CA 50.792 50.792 50.731 0.061 RESID 534 (A): CB 22.023 22.023 21.826 0.197 RESID 534 (A): H 8.863 8.863 8.459 0.404 RESID 535 (L): N 122.725 122.725 123.023 -0.298 RESID 535 (L): HA 5.386 5.386 5.277 0.109 RESID 535 (L): C 176.477 176.477 175.175 1.302 RESID 535 (L): CA 54.253 54.253 54.139 0.114 RESID 535 (L): CB 46.315 46.315 45.836 0.479 RESID 535 (L): H 8.438 8.438 8.404 0.034 RESID 536 (A): N 125.405 125.405 128.068 -2.663 RESID 536 (A): HA 4.740 4.740 4.908 -0.168 RESID 536 (A): C 174.310 174.310 175.230 -0.920 RESID 536 (A): CA 51.928 51.928 51.135 0.793 RESID 536 (A): CB 24.477 24.477 22.354 2.123 RESID 536 (A): H 9.336 9.336 9.064 0.272 RESID 537 (E): N 121.895 121.895 125.213 -3.318 RESID 537 (E): HA 4.919 4.919 4.451 0.468 RESID 537 (E): C 174.790 174.790 175.026 -0.236 RESID 537 (E): CA 54.758 54.758 55.448 -0.690 RESID 537 (E): CB 32.505 32.505 31.555 0.950 RESID 537 (E): H 9.296 9.296 8.706 0.590 RESID 538 (L): N 125.064 125.064 128.954 -3.890 RESID 538 (L): HA 5.365 5.365 4.819 0.546 RESID 538 (L): C 175.931 175.931 175.388 0.543 RESID 538 (L): CA 53.389 53.389 53.963 -0.574 RESID 538 (L): CB 45.315 45.315 44.797 0.518 RESID 538 (L): H 9.274 9.274 7.678 1.596 RESID 539 (I): N 130.885 130.885 126.450 4.435 RESID 539 (I): HA 4.282 4.282 4.290 -0.008 RESID 539 (I): C 173.958 173.958 174.362 -0.404 RESID 539 (I): CA 61.171 61.171 60.331 0.840 RESID 539 (I): CB 39.901 39.901 39.548 0.353 RESID 539 (I): H 8.867 8.867 8.538 0.329 RESID 540 (V): N 125.478 125.478 127.590 -2.112 RESID 540 (V): HA 4.770 4.770 5.023 -0.253 RESID 540 (V): C 174.948 174.948 175.630 -0.682 RESID 540 (V): CA 60.316 60.316 60.861 -0.545 RESID 540 (V): CB 33.691 33.691 33.545 0.146 RESID 540 (V): H 7.880 7.880 8.532 -0.652 RESID 541 (Q): N 126.082 126.082 126.735 -0.653 RESID 541 (Q): HA 4.618 4.618 4.657 -0.039 RESID 541 (Q): C 174.952 174.952 174.811 0.141 RESID 541 (Q): CA 54.372 54.372 54.144 0.228 RESID 541 (Q): CB 31.571 31.571 33.025 -1.454 RESID 541 (Q): H 9.066 9.066 8.261 0.805 RESID 542 (E): N 122.178 122.178 122.776 -0.598 RESID 542 (E): HA 4.312 4.312 4.362 -0.050 RESID 542 (E): C 175.419 175.419 175.867 -0.448 RESID 542 (E): CA 57.108 57.108 56.570 0.538 RESID 542 (E): CB 31.266 31.266 29.141 2.125 RESID 542 (E): H 8.742 8.742 8.576 0.166 N HA C CA CB H RESID 452 (M): 2.655 ----- -0.195 0.226 -0.715 0.782 RESID 453 (P): ----- -0.220 -0.591 0.543 -0.444 ----- RESID 454 (V): -1.141 -0.178 -0.468 0.624 0.246 -0.606 RESID 455 (L): 0.016 -0.257 0.806 -0.598 -1.239 0.055 RESID 456 (I): -5.144 -0.208 0.012 -0.874 -0.039 -0.075 RESID 457 (T): 0.818 0.080 0.820 -0.818 -1.558 0.470 RESID 458 (R): -0.693 0.060 -0.540 1.471 1.192 0.028 RESID 459 (P): ----- -0.090 -0.744 -0.226 0.259 ----- RESID 460 (L): -5.744 0.140 -1.768 0.552 2.205 -2.179 RESID 461 (E): 0.143 0.462 -0.232 -2.212 2.234 -0.463 RESID 462 (D): 3.048 0.372 0.777 1.518 -0.432 0.157 RESID 463 (Q): -2.645 0.208 -1.254 -0.589 2.565 1.029 RESID 464 (L): 9.188 0.171 -0.054 0.563 0.897 0.144 RESID 465 (V): 2.466 0.181 -0.852 -1.213 0.658 0.674 RESID 466 (M): 0.809 0.086 -0.244 -0.962 -2.313 -0.233 RESID 467 (V): -1.912 -0.925 -0.602 1.016 0.872 -0.024 RESID 468 (G): -0.201 ----- 0.972 -0.039 ----- 1.304 RESID 469 (Q): -0.307 -0.121 -0.458 1.357 -0.997 0.223 RESID 470 (R): 0.757 -0.709 0.180 0.066 0.232 -0.300 RESID 471 (V): 4.491 0.033 -0.945 -1.077 1.234 0.231 RESID 472 (E): -0.310 0.545 0.042 -0.565 1.357 0.170 RESID 473 (F): -0.736 -0.135 0.136 0.476 0.029 1.221 RESID 474 (E): -0.975 0.961 -0.729 -0.263 0.830 -1.128 RESID 475 (C): 0.132 -0.528 -1.103 0.536 0.136 0.711 RESID 476 (E): 1.118 0.110 -0.398 0.196 0.276 0.164 RESID 477 (V): 0.121 0.251 1.561 0.065 -0.955 0.313 RESID 478 (S): -3.379 -0.323 -0.608 1.491 -0.043 0.494 RESID 479 (E): -3.322 0.343 0.929 -0.375 1.854 -1.105 RESID 480 (E): -1.003 0.088 -0.496 1.403 0.551 0.414 RESID 481 (G): ----- ----- -0.120 0.343 ----- ----- RESID 482 (A): -0.763 -0.113 -0.301 -0.016 0.618 0.007 RESID 483 (Q): 1.477 0.036 0.217 -0.747 -0.286 -0.112 RESID 484 (V): 1.341 0.433 0.203 -0.645 -0.682 0.091 RESID 485 (K): -1.002 0.056 -0.610 -0.628 1.414 0.417 RESID 486 (W): -2.850 0.762 0.609 -0.719 1.476 0.020 RESID 487 (L): -3.304 0.215 0.332 -0.130 0.642 1.098 RESID 488 (K): -4.538 -0.159 0.294 0.289 1.945 -0.424 RESID 489 (D): 1.693 0.028 -0.061 0.181 0.051 0.534 RESID 490 (G): -1.768 ----- -0.382 0.168 ----- 0.004 RESID 491 (V): -0.171 -0.022 0.184 0.265 0.574 0.112 RESID 492 (E): -0.129 -0.303 0.398 1.622 -0.783 0.082 RESID 493 (L): -0.647 0.006 -0.170 -0.350 -0.643 0.635 RESID 494 (T): -3.960 0.092 0.114 -0.964 0.302 -0.341 RESID 495 (R): -3.855 -0.380 0.377 1.570 0.341 0.062 RESID 496 (E): 0.169 0.090 0.120 -1.043 0.373 0.207 RESID 497 (E): 2.604 -0.067 1.526 0.944 -1.003 0.392 RESID 498 (T): -1.416 -0.188 1.404 0.033 0.398 0.116 RESID 499 (F): -4.671 -0.068 -0.161 -0.128 -1.623 -0.604 RESID 500 (K): 1.416 -0.153 0.541 -0.094 0.338 -0.315 RESID 501 (Y): -1.436 0.204 -0.599 -1.715 1.916 -0.281 RESID 502 (R): -2.001 -0.143 -0.751 -0.134 0.715 0.400 RESID 503 (F): -3.588 0.155 0.008 -1.784 1.452 -0.263 RESID 504 (K): -4.468 0.108 -0.189 0.569 1.505 -0.091 RESID 505 (K): 0.769 0.143 -0.817 -0.036 0.758 -0.021 RESID 506 (D): -3.177 -0.040 -0.090 -0.845 0.538 0.660 RESID 507 (G): 2.388 ----- 0.393 0.974 ----- 0.515 RESID 508 (Q): 5.423 0.130 -2.166 1.441 0.152 1.165 RESID 509 (R): 0.254 0.081 -0.702 0.853 -0.413 0.525 RESID 510 (H): 2.173 -0.643 0.251 1.595 1.644 -0.617 RESID 511 (H): -4.064 1.065 0.404 -0.984 -0.011 -0.080 RESID 512 (L): -2.973 -0.321 -1.073 0.752 0.288 -0.270 RESID 513 (I): -1.961 0.262 0.993 0.234 0.986 0.389 RESID 514 (I): -4.087 0.122 -0.642 -1.350 2.215 0.716 RESID 515 (N): -1.746 -0.260 -0.076 0.764 -0.127 -0.183 RESID 516 (E): -0.010 -0.837 -0.560 -0.333 -0.307 0.225 RESID 517 (A): -3.680 -0.556 1.230 1.554 -1.512 0.532 RESID 518 (M): 3.120 0.129 0.995 -0.754 1.498 1.226 RESID 519 (L): 1.732 -0.299 1.103 0.866 -0.184 0.542 RESID 520 (E): -2.767 -0.022 -0.992 0.187 -0.903 0.516 RESID 521 (D): -1.413 -0.073 0.254 0.542 -0.136 -0.178 RESID 522 (A): 1.876 -0.249 -1.341 0.091 0.414 0.366 RESID 523 (G): 0.179 ----- -0.878 -0.380 ----- 0.439 RESID 524 (H): 0.447 0.158 -0.703 0.637 -0.323 0.733 RESID 525 (Y): 0.636 -0.172 -1.074 0.155 1.881 0.744 RESID 526 (A): -4.563 0.519 0.180 -0.719 1.961 0.148 RESID 527 (L): -3.911 -0.117 0.593 -0.643 -0.194 0.329 RESID 528 (C): -5.421 0.429 -0.140 -0.668 3.046 0.196 RESID 529 (T): 1.017 -0.023 -0.468 0.331 0.361 0.944 RESID 530 (S): -0.513 0.099 0.905 0.103 0.029 0.522 RESID 531 (G): 2.005 ----- -0.135 0.350 ----- 0.800 RESID 532 (G): 0.926 ----- -2.023 1.168 ----- -0.605 RESID 533 (Q): -6.244 0.776 -0.781 -0.103 1.971 -0.129 RESID 534 (A): -2.316 0.182 -0.093 0.061 0.197 0.404 RESID 535 (L): -0.298 0.109 1.302 0.114 0.479 0.034 RESID 536 (A): -2.663 -0.168 -0.920 0.793 2.123 0.272 RESID 537 (E): -3.318 0.468 -0.236 -0.690 0.950 0.590 RESID 538 (L): -3.890 0.546 0.543 -0.574 0.518 1.596 RESID 539 (I): 4.435 -0.008 -0.404 0.840 0.353 0.329 RESID 540 (V): -2.112 -0.253 -0.682 -0.545 0.146 -0.652 RESID 541 (Q): -0.653 -0.039 0.141 0.228 -1.454 0.805 RESID 542 (E): -0.598 -0.050 -0.448 0.538 2.125 0.166 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 88 Average Difference: 0.780 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 98 Average Difference: -0.066 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 92 Average Difference: 0.116 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 92 Average Difference: -0.068 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 85 Average Difference: -0.434 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 88 Average Difference: -0.204 +/- 0.573 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.638 0.018 RESID 451 (H): C 174.793 174.793 173.515 1.278 RESID 451 (H): CA 55.947 55.947 56.667 -0.720 RESID 451 (H): CB 29.903 29.903 30.359 -0.456 RESID 452 (M): N 123.193 123.193 121.816 1.377 RESID 452 (M): C 173.991 173.991 173.946 0.045 RESID 452 (M): CA 53.192 53.192 52.840 0.352 RESID 452 (M): CB 31.977 31.977 33.980 -2.003 RESID 452 (M): H 8.342 8.342 8.037 0.305 RESID 453 (P): HA 4.293 4.293 4.452 -0.159 RESID 453 (P): C 175.733 175.733 176.187 -0.454 RESID 453 (P): CA 62.734 62.734 62.427 0.307 RESID 453 (P): CB 32.139 32.139 32.114 0.025 RESID 454 (V): N 122.227 122.227 123.330 -1.103 RESID 454 (V): HA 3.732 3.732 3.861 -0.129 RESID 454 (V): C 175.296 175.296 174.877 0.419 RESID 454 (V): CA 63.126 63.126 62.803 0.323 RESID 454 (V): CB 32.085 32.085 31.558 0.527 RESID 454 (V): H 7.799 7.799 8.336 -0.537 RESID 455 (L): N 129.419 129.419 127.697 1.722 RESID 455 (L): HA 4.435 4.435 4.773 -0.338 RESID 455 (L): C 176.294 176.294 175.215 1.079 RESID 455 (L): CA 52.797 52.797 53.041 -0.244 RESID 455 (L): CB 43.631 43.631 46.150 -2.519 RESID 455 (L): H 8.571 8.571 8.061 0.510 RESID 456 (I): N 120.867 120.867 120.759 0.108 RESID 456 (I): HA 4.229 4.229 4.713 -0.484 RESID 456 (I): C 176.619 176.619 176.009 0.610 RESID 456 (I): CA 60.780 60.780 60.638 0.142 RESID 456 (I): CB 36.796 36.796 38.038 -1.242 RESID 456 (I): H 8.507 8.507 8.391 0.116 RESID 457 (T): N 120.915 120.915 120.386 0.529 RESID 457 (T): HA 4.285 4.285 4.273 0.012 RESID 457 (T): C 175.963 175.963 175.153 0.810 RESID 457 (T): CA 62.753 62.753 63.378 -0.625 RESID 457 (T): CB 67.879 67.879 69.668 -1.789 RESID 457 (T): H 8.657 8.657 8.391 0.266 RESID 458 (R): N 122.699 122.699 123.553 -0.854 RESID 458 (R): HA 4.923 4.923 4.760 0.163 RESID 458 (R): C 173.213 173.213 173.919 -0.706 RESID 458 (R): CA 53.918 53.918 52.843 1.075 RESID 458 (R): CB 32.559 32.559 29.958 2.601 RESID 458 (R): H 7.552 7.552 7.571 -0.019 RESID 459 (P): HA 4.298 4.298 4.429 -0.131 RESID 459 (P): C 175.741 175.741 176.271 -0.530 RESID 459 (P): CA 62.575 62.575 62.391 0.184 RESID 459 (P): CB 32.551 32.551 32.506 0.045 RESID 460 (L): N 115.474 115.474 120.388 -4.914 RESID 460 (L): HA 4.563 4.563 4.509 0.054 RESID 460 (L): C 176.142 176.142 178.223 -2.081 RESID 460 (L): CA 55.013 55.013 54.505 0.508 RESID 460 (L): CB 45.292 45.292 42.247 3.045 RESID 460 (L): H 6.157 6.157 8.200 -2.043 RESID 461 (E): N 120.613 120.613 119.350 1.263 RESID 461 (E): HA 4.795 4.795 4.304 0.491 RESID 461 (E): C 175.540 175.540 176.536 -0.996 RESID 461 (E): CA 54.657 54.657 56.908 -2.251 RESID 461 (E): CB 32.600 32.600 30.686 1.914 RESID 461 (E): H 8.387 8.387 8.851 -0.464 RESID 462 (D): N 122.579 122.579 121.163 1.416 RESID 462 (D): HA 5.031 5.031 4.730 0.301 RESID 462 (D): C 176.359 176.359 175.575 0.784 RESID 462 (D): CA 55.433 55.433 54.293 1.140 RESID 462 (D): CB 41.069 41.069 41.025 0.044 RESID 462 (D): H 8.599 8.599 8.597 0.002 RESID 463 (Q): N 117.028 117.028 117.525 -0.497 RESID 463 (Q): HA 4.667 4.667 4.501 0.166 RESID 463 (Q): C 173.563 173.563 174.143 -0.580 RESID 463 (Q): CA 54.227 54.227 55.032 -0.805 RESID 463 (Q): CB 33.204 33.204 30.855 2.349 RESID 463 (Q): H 8.755 8.755 7.790 0.965 RESID 464 (L): N 127.581 127.581 117.022 10.559 RESID 464 (L): HA 5.307 5.307 4.980 0.327 RESID 464 (L): C 175.838 175.838 175.769 0.069 RESID 464 (L): CA 54.667 54.667 53.767 0.900 RESID 464 (L): CB 44.018 44.018 43.595 0.423 RESID 464 (L): H 8.415 8.415 8.280 0.135 RESID 465 (V): N 119.279 119.279 115.381 3.898 RESID 465 (V): HA 4.774 4.774 4.456 0.318 RESID 465 (V): C 173.711 173.711 174.648 -0.937 RESID 465 (V): CA 58.517 58.517 59.472 -0.955 RESID 465 (V): CB 36.110 36.110 35.572 0.538 RESID 465 (V): H 8.695 8.695 7.773 0.922 RESID 466 (M): N 119.214 119.214 118.743 0.471 RESID 466 (M): HA 5.247 5.247 5.315 -0.068 RESID 466 (M): C 176.491 176.491 177.049 -0.558 RESID 466 (M): CA 52.783 52.783 54.158 -1.375 RESID 466 (M): CB 33.609 33.609 34.249 -0.640 RESID 466 (M): H 8.073 8.073 8.255 -0.182 RESID 467 (V): N 119.566 119.566 120.062 -0.496 RESID 467 (V): HA 3.420 3.420 4.080 -0.660 RESID 467 (V): C 176.899 176.899 177.599 -0.700 RESID 467 (V): CA 64.475 64.475 63.841 0.634 RESID 467 (V): CB 32.180 32.180 31.380 0.800 RESID 467 (V): H 7.891 7.891 8.150 -0.259 RESID 468 (G): N 115.391 115.391 115.092 0.299 RESID 468 (G): C 174.446 174.446 173.471 0.975 RESID 468 (G): CA 44.690 44.690 45.064 -0.374 RESID 468 (G): H 9.784 9.784 8.396 1.388 RESID 469 (Q): N 120.312 120.312 120.748 -0.436 RESID 469 (Q): HA 4.396 4.396 4.479 -0.083 RESID 469 (Q): C 174.534 174.534 175.398 -0.864 RESID 469 (Q): CA 55.882 55.882 54.517 1.365 RESID 469 (Q): CB 30.330 30.330 31.058 -0.728 RESID 469 (Q): H 7.948 7.948 7.565 0.383 RESID 470 (R): N 122.876 122.876 123.589 -0.713 RESID 470 (R): HA 4.559 4.559 5.194 -0.635 RESID 470 (R): C 175.944 175.944 175.584 0.360 RESID 470 (R): CA 55.425 55.425 55.938 -0.513 RESID 470 (R): CB 31.418 31.418 30.974 0.443 RESID 470 (R): H 8.133 8.133 8.466 -0.333 RESID 471 (V): N 126.868 126.868 122.043 4.825 RESID 471 (V): HA 4.125 4.125 4.248 -0.123 RESID 471 (V): C 173.258 173.258 173.644 -0.386 RESID 471 (V): CA 60.324 60.324 60.365 -0.041 RESID 471 (V): CB 34.719 34.719 36.164 -1.445 RESID 471 (V): H 8.809 8.809 8.570 0.239 RESID 472 (E): N 126.535 126.535 127.675 -1.140 RESID 472 (E): HA 5.064 5.064 4.660 0.404 RESID 472 (E): C 175.149 175.149 175.195 -0.046 RESID 472 (E): CA 54.581 54.581 55.371 -0.790 RESID 472 (E): CB 32.264 32.264 31.277 0.987 RESID 472 (E): H 8.650 8.650 8.265 0.385 RESID 473 (F): N 125.481 125.481 124.174 1.307 RESID 473 (F): HA 4.731 4.731 4.812 -0.081 RESID 473 (F): C 175.039 175.039 174.118 0.921 RESID 473 (F): CA 57.568 57.568 56.952 0.616 RESID 473 (F): CB 41.957 41.957 41.436 0.521 RESID 473 (F): H 9.269 9.269 8.990 0.279 RESID 474 (E): N 120.740 120.740 124.124 -3.384 RESID 474 (E): HA 5.345 5.345 5.749 -0.404 RESID 474 (E): C 174.352 174.352 176.042 -1.690 RESID 474 (E): CA 54.701 54.701 54.091 0.610 RESID 474 (E): CB 33.357 33.357 33.247 0.110 RESID 474 (E): H 8.464 8.464 8.765 -0.301 RESID 475 (C): N 121.489 121.489 119.533 1.956 RESID 475 (C): HA 4.808 4.808 5.496 -0.688 RESID 475 (C): C 172.098 172.098 173.669 -1.571 RESID 475 (C): CA 56.609 56.609 56.244 0.365 RESID 475 (C): CB 30.959 30.959 32.019 -1.060 RESID 475 (C): H 8.975 8.975 9.135 -0.160 RESID 476 (E): N 123.429 123.429 121.725 1.704 RESID 476 (E): HA 5.508 5.508 5.233 0.275 RESID 476 (E): C 175.188 175.188 175.909 -0.721 RESID 476 (E): CA 55.034 55.034 54.832 0.202 RESID 476 (E): CB 34.226 34.226 32.654 1.572 RESID 476 (E): H 8.550 8.550 8.319 0.231 RESID 477 (V): N 116.564 116.564 117.817 -1.253 RESID 477 (V): HA 5.411 5.411 5.259 0.152 RESID 477 (V): C 177.337 177.337 175.654 1.683 RESID 477 (V): CA 58.807 58.807 58.781 0.026 RESID 477 (V): CB 33.847 33.847 34.499 -0.652 RESID 477 (V): H 8.713 8.713 8.231 0.482 RESID 478 (S): N 111.232 111.232 115.275 -4.043 RESID 478 (S): HA 4.040 4.040 4.292 -0.252 RESID 478 (S): C 173.819 173.819 174.323 -0.504 RESID 478 (S): CA 61.120 61.120 61.126 -0.006 RESID 478 (S): CB 63.537 63.537 63.600 -0.063 RESID 478 (S): H 8.756 8.756 8.298 0.458 RESID 479 (E): N 116.963 116.963 119.439 -2.476 RESID 479 (E): HA 4.846 4.846 4.501 0.345 RESID 479 (E): C 175.936 175.936 174.969 0.967 RESID 479 (E): CA 54.505 54.505 54.622 -0.117 RESID 479 (E): CB 33.938 33.938 32.020 1.918 RESID 479 (E): H 6.771 6.771 7.717 -0.946 RESID 480 (E): N 124.445 124.445 124.889 -0.444 RESID 480 (E): HA 4.402 4.402 4.371 0.031 RESID 480 (E): C 176.539 176.539 176.834 -0.295 RESID 480 (E): CA 57.860 57.860 56.511 1.349 RESID 480 (E): CB 30.072 30.072 28.710 1.362 RESID 480 (E): H 9.224 9.224 8.774 0.450 RESID 481 (G): C 174.358 174.358 174.315 0.043 RESID 481 (G): CA 45.799 45.799 45.659 0.140 RESID 482 (A): N 121.272 121.272 121.568 -0.296 RESID 482 (A): HA 4.369 4.369 4.355 0.014 RESID 482 (A): C 177.182 177.182 177.649 -0.467 RESID 482 (A): CA 52.389 52.389 52.398 -0.008 RESID 482 (A): CB 20.558 20.558 19.853 0.705 RESID 482 (A): H 7.407 7.407 7.414 -0.007 RESID 483 (Q): N 121.348 121.348 120.637 0.711 RESID 483 (Q): HA 4.434 4.434 4.333 0.101 RESID 483 (Q): C 175.702 175.702 175.328 0.374 RESID 483 (Q): CA 55.355 55.355 55.731 -0.376 RESID 483 (Q): CB 28.785 28.785 28.041 0.744 RESID 483 (Q): H 8.508 8.508 8.616 -0.108 RESID 484 (V): N 118.367 118.367 117.540 0.827 RESID 484 (V): HA 4.907 4.907 4.439 0.468 RESID 484 (V): C 174.865 174.865 174.596 0.269 RESID 484 (V): CA 58.403 58.403 59.205 -0.802 RESID 484 (V): CB 34.477 34.477 34.315 0.162 RESID 484 (V): H 8.269 8.269 8.053 0.216 RESID 485 (K): N 119.929 119.929 123.766 -3.837 RESID 485 (K): HA 4.586 4.586 4.634 -0.048 RESID 485 (K): C 173.947 173.947 174.896 -0.949 RESID 485 (K): CA 54.986 54.986 54.930 0.056 RESID 485 (K): CB 36.634 36.634 35.827 0.807 RESID 485 (K): H 8.013 8.013 8.294 -0.281 RESID 486 (W): N 123.614 123.614 125.289 -1.675 RESID 486 (W): HA 5.602 5.602 4.833 0.769 RESID 486 (W): C 175.998 175.998 175.626 0.372 RESID 486 (W): CA 55.808 55.808 56.669 -0.861 RESID 486 (W): CB 32.003 32.003 30.913 1.090 RESID 486 (W): H 8.776 8.776 8.802 -0.026 RESID 487 (L): N 121.275 121.275 123.784 -2.509 RESID 487 (L): HA 5.181 5.181 5.409 -0.228 RESID 487 (L): C 175.805 175.805 175.274 0.531 RESID 487 (L): CA 53.541 53.541 54.108 -0.568 RESID 487 (L): CB 46.105 46.105 46.673 -0.568 RESID 487 (L): H 9.581 9.581 9.253 0.328 RESID 488 (K): N 119.146 119.146 121.508 -2.362 RESID 488 (K): HA 4.439 4.439 5.087 -0.648 RESID 488 (K): C 176.682 176.682 176.288 0.394 RESID 488 (K): CA 55.102 55.102 54.949 0.153 RESID 488 (K): CB 35.535 35.535 34.230 1.305 RESID 488 (K): H 8.681 8.681 9.094 -0.413 RESID 489 (D): N 130.284 130.284 128.591 1.693 RESID 489 (D): HA 4.361 4.361 4.333 0.028 RESID 489 (D): C 176.145 176.145 176.121 0.024 RESID 489 (D): CA 55.968 55.968 55.795 0.173 RESID 489 (D): CB 40.051 40.051 40.097 -0.046 RESID 489 (D): H 9.860 9.860 9.404 0.456 RESID 490 (G): N 101.712 101.712 102.999 -1.287 RESID 490 (G): C 173.542 173.542 174.493 -0.951 RESID 490 (G): CA 45.240 45.240 45.044 0.196 RESID 490 (G): H 8.668 8.668 8.679 -0.011 RESID 491 (V): N 123.365 123.365 123.885 -0.520 RESID 491 (V): HA 4.168 4.168 4.040 0.128 RESID 491 (V): C 175.179 175.179 175.134 0.045 RESID 491 (V): CA 61.629 61.629 62.249 -0.620 RESID 491 (V): CB 33.515 33.515 32.329 1.186 RESID 491 (V): H 7.917 7.917 7.670 0.247 RESID 492 (E): N 127.979 127.979 128.766 -0.787 RESID 492 (E): HA 4.395 4.395 4.635 -0.240 RESID 492 (E): C 176.695 176.695 176.320 0.375 RESID 492 (E): CA 57.585 57.585 56.110 1.475 RESID 492 (E): CB 29.870 29.870 30.586 -0.716 RESID 492 (E): H 8.759 8.759 8.802 -0.043 RESID 493 (L): N 127.568 127.568 129.636 -2.068 RESID 493 (L): HA 4.539 4.539 4.566 -0.027 RESID 493 (L): C 176.807 176.807 176.874 -0.067 RESID 493 (L): CA 54.305 54.305 54.190 0.115 RESID 493 (L): CB 41.768 41.768 41.304 0.464 RESID 493 (L): H 8.884 8.884 8.822 0.062 RESID 494 (T): N 115.006 115.006 119.368 -4.362 RESID 494 (T): HA 4.462 4.462 4.314 0.148 RESID 494 (T): C 174.638 174.638 174.832 -0.194 RESID 494 (T): CA 61.263 61.263 61.639 -0.376 RESID 494 (T): CB 70.112 70.112 70.705 -0.593 RESID 494 (T): H 8.315 8.315 8.361 -0.046 RESID 495 (R): N 121.376 121.376 122.143 -0.767 RESID 495 (R): HA 4.236 4.236 4.680 -0.444 RESID 495 (R): C 176.661 176.661 177.607 -0.946 RESID 495 (R): CA 56.528 56.528 56.583 -0.055 RESID 495 (R): CB 29.747 29.747 30.166 -0.419 RESID 495 (R): H 8.442 8.442 8.496 -0.054 RESID 496 (E): N 120.213 120.213 121.409 -1.196 RESID 496 (E): HA 4.300 4.300 4.039 0.261 RESID 496 (E): C 176.615 176.615 176.163 0.452 RESID 496 (E): CA 57.036 57.036 59.092 -2.055 RESID 496 (E): CB 30.369 30.369 29.894 0.475 RESID 496 (E): H 8.230 8.230 7.963 0.267 RESID 497 (E): N 120.969 120.969 118.278 2.691 RESID 497 (E): HA 4.432 4.432 4.354 0.078 RESID 497 (E): C 176.587 176.587 175.145 1.442 RESID 497 (E): CA 56.731 56.731 55.626 1.105 RESID 497 (E): CB 29.467 29.467 30.083 -0.616 RESID 497 (E): H 8.286 8.286 8.005 0.281 RESID 498 (T): N 114.281 114.281 115.656 -1.375 RESID 498 (T): HA 4.540 4.540 4.585 -0.045 RESID 498 (T): C 174.512 174.512 173.386 1.126 RESID 498 (T): CA 61.494 61.494 61.017 0.477 RESID 498 (T): CB 70.298 70.298 68.818 1.480 RESID 498 (T): H 8.192 8.192 8.187 0.005 RESID 499 (F): N 119.424 119.424 122.712 -3.288 RESID 499 (F): HA 4.557 4.557 4.556 0.001 RESID 499 (F): C 176.196 176.196 176.847 -0.651 RESID 499 (F): CA 58.536 58.536 59.280 -0.744 RESID 499 (F): CB 38.497 38.497 39.691 -1.194 RESID 499 (F): H 8.191 8.191 8.400 -0.209 RESID 500 (K): N 120.866 120.866 118.447 2.419 RESID 500 (K): HA 4.011 4.011 4.216 -0.205 RESID 500 (K): C 175.712 175.712 175.232 0.480 RESID 500 (K): CA 57.773 57.773 58.026 -0.253 RESID 500 (K): CB 33.363 33.363 33.164 0.198 RESID 500 (K): H 7.848 7.848 8.193 -0.345 RESID 501 (Y): N 114.937 114.937 116.137 -1.200 RESID 501 (Y): HA 5.313 5.313 4.850 0.463 RESID 501 (Y): C 175.113 175.113 175.821 -0.708 RESID 501 (Y): CA 55.044 55.044 56.648 -1.604 RESID 501 (Y): CB 41.727 41.727 39.615 2.112 RESID 501 (Y): H 7.214 7.214 7.502 -0.288 RESID 502 (R): N 119.116 119.116 120.922 -1.806 RESID 502 (R): HA 4.543 4.543 4.543 0.000 RESID 502 (R): C 173.549 173.549 173.966 -0.417 RESID 502 (R): CA 54.462 54.462 54.264 0.198 RESID 502 (R): CB 32.980 32.980 34.204 -1.224 RESID 502 (R): H 8.663 8.663 8.488 0.175 RESID 503 (F): N 121.105 121.105 123.325 -2.220 RESID 503 (F): HA 5.281 5.281 5.553 -0.272 RESID 503 (F): C 176.268 176.268 176.189 0.079 RESID 503 (F): CA 55.736 55.736 56.867 -1.131 RESID 503 (F): CB 41.345 41.345 40.747 0.598 RESID 503 (F): H 8.691 8.691 8.633 0.058 RESID 504 (K): N 121.191 121.191 124.944 -3.753 RESID 504 (K): HA 4.892 4.892 4.811 0.081 RESID 504 (K): C 174.929 174.929 175.188 -0.259 RESID 504 (K): CA 55.269 55.269 54.560 0.709 RESID 504 (K): CB 36.405 36.405 35.311 1.094 RESID 504 (K): H 8.914 8.914 8.956 -0.042 RESID 505 (K): N 126.575 126.575 124.190 2.385 RESID 505 (K): HA 4.860 4.860 4.593 0.267 RESID 505 (K): C 174.542 174.542 175.370 -0.828 RESID 505 (K): CA 55.484 55.484 55.672 -0.188 RESID 505 (K): CB 34.831 34.831 34.499 0.332 RESID 505 (K): H 8.822 8.822 8.786 0.036 RESID 506 (D): N 125.932 125.932 129.022 -3.090 RESID 506 (D): HA 4.814 4.814 4.943 -0.129 RESID 506 (D): C 176.075 176.075 176.187 -0.112 RESID 506 (D): CA 52.597 52.597 53.640 -1.043 RESID 506 (D): CB 41.813 41.813 41.325 0.488 RESID 506 (D): H 8.911 8.911 8.762 0.149 RESID 507 (G): N 114.443 114.443 111.289 3.154 RESID 507 (G): C 175.318 175.318 175.421 -0.103 RESID 507 (G): CA 47.542 47.542 46.577 0.965 RESID 507 (G): H 8.989 8.989 8.437 0.552 RESID 508 (Q): N 128.587 128.587 123.939 4.648 RESID 508 (Q): HA 4.546 4.546 4.416 0.130 RESID 508 (Q): C 174.087 174.087 176.474 -2.387 RESID 508 (Q): CA 57.107 57.107 56.567 0.540 RESID 508 (Q): CB 30.198 30.198 29.695 0.503 RESID 508 (Q): H 9.426 9.426 8.354 1.072 RESID 509 (R): N 120.282 120.282 119.412 0.870 RESID 509 (R): HA 4.971 4.971 5.062 -0.091 RESID 509 (R): C 174.531 174.531 175.148 -0.617 RESID 509 (R): CA 56.149 56.149 54.974 1.175 RESID 509 (R): CB 31.984 31.984 31.739 0.245 RESID 509 (R): H 8.185 8.185 7.595 0.590 RESID 510 (H): N 122.738 122.738 123.239 -0.501 RESID 510 (H): HA 5.128 5.128 5.589 -0.461 RESID 510 (H): C 174.763 174.763 174.571 0.192 RESID 510 (H): CA 56.499 56.499 54.605 1.894 RESID 510 (H): CB 35.219 35.219 33.501 1.718 RESID 510 (H): H 8.766 8.766 9.279 -0.513 RESID 511 (H): N 118.975 118.975 120.750 -1.775 RESID 511 (H): HA 6.074 6.074 5.273 0.801 RESID 511 (H): C 173.805 173.805 173.789 0.016 RESID 511 (H): CA 53.886 53.886 54.990 -1.104 RESID 511 (H): CB 33.159 33.159 32.330 0.829 RESID 511 (H): H 9.314 9.314 9.456 -0.142 RESID 512 (L): N 125.887 125.887 128.095 -2.208 RESID 512 (L): HA 4.382 4.382 4.651 -0.269 RESID 512 (L): C 174.018 174.018 174.316 -0.298 RESID 512 (L): CA 54.038 54.038 53.123 0.915 RESID 512 (L): CB 42.246 42.246 42.787 -0.541 RESID 512 (L): H 8.403 8.403 9.283 -0.880 RESID 513 (I): N 127.359 127.359 129.046 -1.687 RESID 513 (I): HA 4.953 4.953 4.774 0.179 RESID 513 (I): C 175.456 175.456 173.983 1.473 RESID 513 (I): CA 59.184 59.184 58.664 0.520 RESID 513 (I): CB 40.899 40.899 40.241 0.658 RESID 513 (I): H 8.885 8.885 8.824 0.061 RESID 514 (I): N 126.969 126.969 131.083 -4.114 RESID 514 (I): HA 4.391 4.391 4.667 -0.276 RESID 514 (I): C 175.544 175.544 175.874 -0.330 RESID 514 (I): CA 60.181 60.181 60.955 -0.774 RESID 514 (I): CB 39.580 39.580 37.415 2.165 RESID 514 (I): H 8.929 8.929 8.763 0.166 RESID 515 (N): N 124.537 124.537 126.006 -1.469 RESID 515 (N): HA 4.187 4.187 4.539 -0.352 RESID 515 (N): C 174.955 174.955 175.525 -0.570 RESID 515 (N): CA 57.082 57.082 56.087 0.995 RESID 515 (N): CB 38.847 38.847 39.148 -0.301 RESID 515 (N): H 8.112 8.112 8.632 -0.520 RESID 516 (E): N 117.395 117.395 119.291 -1.896 RESID 516 (E): HA 3.780 3.780 4.458 -0.678 RESID 516 (E): C 173.992 173.992 174.339 -0.347 RESID 516 (E): CA 55.067 55.067 55.407 -0.340 RESID 516 (E): CB 31.592 31.592 31.317 0.275 RESID 516 (E): H 8.156 8.156 7.553 0.603 RESID 517 (A): N 125.988 125.988 129.531 -3.543 RESID 517 (A): HA 4.145 4.145 4.707 -0.562 RESID 517 (A): C 177.314 177.314 176.058 1.256 RESID 517 (A): CA 53.495 53.495 51.603 1.892 RESID 517 (A): CB 18.842 18.842 20.634 -1.792 RESID 517 (A): H 8.703 8.703 8.197 0.506 RESID 518 (M): N 123.199 123.199 119.673 3.526 RESID 518 (M): HA 4.845 4.845 4.746 0.099 RESID 518 (M): C 177.647 177.647 176.988 0.659 RESID 518 (M): CA 53.070 53.070 53.681 -0.611 RESID 518 (M): CB 35.877 35.877 34.802 1.075 RESID 518 (M): H 9.802 9.802 8.531 1.271 RESID 519 (L): N 123.266 123.266 122.299 0.967 RESID 519 (L): HA 3.822 3.822 4.111 -0.289 RESID 519 (L): C 180.760 180.760 179.486 1.274 RESID 519 (L): CA 59.358 59.358 58.680 0.678 RESID 519 (L): CB 40.910 40.910 41.068 -0.158 RESID 519 (L): H 9.097 9.097 8.675 0.422 RESID 520 (E): N 115.379 115.379 118.150 -2.771 RESID 520 (E): HA 4.243 4.243 4.179 0.064 RESID 520 (E): C 176.447 176.447 178.708 -2.261 RESID 520 (E): CA 58.255 58.255 58.499 -0.244 RESID 520 (E): CB 28.497 28.497 29.329 -0.832 RESID 520 (E): H 9.071 9.071 8.679 0.392 RESID 521 (D): N 117.057 117.057 120.870 -3.813 RESID 521 (D): HA 4.650 4.650 4.574 0.076 RESID 521 (D): C 176.747 176.747 177.965 -1.218 RESID 521 (D): CA 55.790 55.790 57.963 -2.173 RESID 521 (D): CB 40.882 40.882 40.679 0.203 RESID 521 (D): H 8.089 8.089 8.476 -0.387 RESID 522 (A): N 123.576 123.576 121.029 2.547 RESID 522 (A): HA 4.138 4.138 4.258 -0.120 RESID 522 (A): C 176.493 176.493 178.002 -1.509 RESID 522 (A): CA 53.668 53.668 53.758 -0.090 RESID 522 (A): CB 19.822 19.822 19.099 0.723 RESID 522 (A): H 7.560 7.560 7.369 0.191 RESID 523 (G): N 107.939 107.939 107.338 0.601 RESID 523 (G): C 171.581 171.581 173.454 -1.873 RESID 523 (G): CA 44.966 44.966 45.294 -0.328 RESID 523 (G): H 8.486 8.486 7.627 0.859 RESID 524 (H): N 119.624 119.624 119.421 0.203 RESID 524 (H): HA 5.284 5.284 4.927 0.357 RESID 524 (H): C 174.529 174.529 174.748 -0.219 RESID 524 (H): CA 55.966 55.966 55.227 0.738 RESID 524 (H): CB 29.911 29.911 29.755 0.156 RESID 524 (H): H 9.138 9.138 8.961 0.177 RESID 525 (Y): N 127.402 127.402 126.060 1.342 RESID 525 (Y): HA 5.188 5.188 5.009 0.179 RESID 525 (Y): C 173.765 173.765 174.706 -0.941 RESID 525 (Y): CA 57.235 57.235 57.140 0.095 RESID 525 (Y): CB 40.847 40.847 38.709 2.138 RESID 525 (Y): H 9.571 9.571 7.979 1.592 RESID 526 (A): N 121.895 121.895 125.910 -4.015 RESID 526 (A): HA 5.595 5.595 5.141 0.454 RESID 526 (A): C 175.256 175.256 174.808 0.448 RESID 526 (A): CA 49.674 49.674 50.246 -0.572 RESID 526 (A): CB 24.106 24.106 22.771 1.335 RESID 526 (A): H 9.096 9.096 9.356 -0.260 RESID 527 (L): N 121.830 121.830 124.755 -2.925 RESID 527 (L): HA 4.566 4.566 4.776 -0.210 RESID 527 (L): C 175.945 175.945 175.005 0.940 RESID 527 (L): CA 52.867 52.867 53.639 -0.771 RESID 527 (L): CB 42.946 42.946 44.004 -1.058 RESID 527 (L): H 8.164 8.164 7.920 0.244 RESID 528 (C): N 122.905 122.905 129.212 -6.307 RESID 528 (C): HA 4.983 4.983 4.719 0.264 RESID 528 (C): C 174.337 174.337 174.040 0.297 RESID 528 (C): CA 57.228 57.228 57.427 -0.199 RESID 528 (C): CB 29.887 29.887 28.806 1.081 RESID 528 (C): H 8.974 8.974 8.977 -0.003 RESID 529 (T): N 116.293 116.293 120.951 -4.658 RESID 529 (T): HA 4.693 4.693 4.802 -0.109 RESID 529 (T): C 175.292 175.292 175.477 -0.185 RESID 529 (T): CA 59.531 59.531 59.818 -0.287 RESID 529 (T): CB 71.282 71.282 70.880 0.402 RESID 529 (T): H 8.660 8.660 7.836 0.824 RESID 530 (S): N 115.090 115.090 115.896 -0.806 RESID 530 (S): HA 4.255 4.255 4.186 0.069 RESID 530 (S): C 175.719 175.719 175.232 0.487 RESID 530 (S): CA 59.970 59.970 60.105 -0.135 RESID 530 (S): CB 62.914 62.914 62.776 0.138 RESID 530 (S): H 9.373 9.373 8.755 0.618 RESID 531 (G): N 108.629 108.629 106.740 1.889 RESID 531 (G): C 173.708 173.708 173.757 -0.049 RESID 531 (G): CA 45.032 45.032 44.797 0.235 RESID 531 (G): H 8.145 8.145 7.303 0.842 RESID 532 (G): N 109.085 109.085 108.118 0.967 RESID 532 (G): C 170.571 170.571 172.271 -1.700 RESID 532 (G): CA 45.443 45.443 44.248 1.195 RESID 532 (G): H 7.518 7.518 8.183 -0.665 RESID 533 (Q): N 116.769 116.769 121.726 -4.957 RESID 533 (Q): HA 5.329 5.329 4.675 0.654 RESID 533 (Q): C 174.087 174.087 174.725 -0.638 RESID 533 (Q): CA 54.453 54.453 54.621 -0.168 RESID 533 (Q): CB 32.474 32.474 30.680 1.794 RESID 533 (Q): H 8.302 8.302 8.362 -0.060 RESID 534 (A): N 126.978 126.978 129.071 -2.093 RESID 534 (A): HA 4.845 4.845 4.669 0.176 RESID 534 (A): C 174.509 174.509 174.277 0.232 RESID 534 (A): CA 50.792 50.792 51.341 -0.549 RESID 534 (A): CB 22.023 22.023 21.282 0.741 RESID 534 (A): H 8.863 8.863 8.723 0.140 RESID 535 (L): N 122.725 122.725 124.190 -1.465 RESID 535 (L): HA 5.386 5.386 5.304 0.082 RESID 535 (L): C 176.477 176.477 175.484 0.993 RESID 535 (L): CA 54.253 54.253 53.675 0.578 RESID 535 (L): CB 46.315 46.315 44.428 1.887 RESID 535 (L): H 8.438 8.438 8.283 0.155 RESID 536 (A): N 125.405 125.405 129.436 -4.031 RESID 536 (A): HA 4.740 4.740 4.796 -0.056 RESID 536 (A): C 174.310 174.310 174.818 -0.508 RESID 536 (A): CA 51.928 51.928 50.989 0.939 RESID 536 (A): CB 24.477 24.477 22.587 1.889 RESID 536 (A): H 9.336 9.336 8.987 0.349 RESID 537 (E): N 121.895 121.895 120.574 1.321 RESID 537 (E): HA 4.919 4.919 4.580 0.339 RESID 537 (E): C 174.790 174.790 174.866 -0.076 RESID 537 (E): CA 54.758 54.758 55.617 -0.859 RESID 537 (E): CB 32.505 32.505 32.711 -0.206 RESID 537 (E): H 9.296 9.296 8.819 0.477 RESID 538 (L): N 125.064 125.064 129.027 -3.963 RESID 538 (L): HA 5.365 5.365 4.900 0.465 RESID 538 (L): C 175.931 175.931 175.250 0.681 RESID 538 (L): CA 53.389 53.389 54.169 -0.780 RESID 538 (L): CB 45.315 45.315 44.492 0.823 RESID 538 (L): H 9.274 9.274 7.942 1.332 RESID 539 (I): N 130.885 130.885 127.828 3.057 RESID 539 (I): HA 4.282 4.282 4.197 0.085 RESID 539 (I): C 173.958 173.958 174.764 -0.806 RESID 539 (I): CA 61.171 61.171 59.920 1.251 RESID 539 (I): CB 39.901 39.901 38.875 1.026 RESID 539 (I): H 8.867 8.867 8.576 0.291 RESID 540 (V): N 125.478 125.478 128.651 -3.173 RESID 540 (V): HA 4.770 4.770 4.762 0.008 RESID 540 (V): C 174.948 174.948 175.749 -0.801 RESID 540 (V): CA 60.316 60.316 61.405 -1.089 RESID 540 (V): CB 33.691 33.691 32.917 0.774 RESID 540 (V): H 7.880 7.880 8.555 -0.675 RESID 541 (Q): N 126.082 126.082 127.286 -1.204 RESID 541 (Q): HA 4.618 4.618 4.706 -0.088 RESID 541 (Q): C 174.952 174.952 174.602 0.350 RESID 541 (Q): CA 54.372 54.372 53.741 0.631 RESID 541 (Q): CB 31.571 31.571 32.211 -0.640 RESID 541 (Q): H 9.066 9.066 8.296 0.770 RESID 542 (E): N 122.178 122.178 122.421 -0.243 RESID 542 (E): HA 4.312 4.312 4.537 -0.225 RESID 542 (E): C 175.419 175.419 174.822 0.597 RESID 542 (E): CA 57.108 57.108 56.079 1.029 RESID 542 (E): CB 31.266 31.266 29.960 1.306 RESID 542 (E): H 8.742 8.742 8.705 0.037 N HA C CA CB H RESID 452 (M): 1.377 ----- 0.045 0.352 -2.003 0.305 RESID 453 (P): ----- -0.159 -0.454 0.307 0.025 ----- RESID 454 (V): -1.103 -0.129 0.419 0.323 0.527 -0.537 RESID 455 (L): 1.722 -0.338 1.079 -0.244 -2.519 0.510 RESID 456 (I): 0.108 -0.484 0.610 0.142 -1.242 0.116 RESID 457 (T): 0.529 0.012 0.810 -0.625 -1.789 0.266 RESID 458 (R): -0.854 0.163 -0.706 1.075 2.601 -0.019 RESID 459 (P): ----- -0.131 -0.530 0.184 0.045 ----- RESID 460 (L): -4.914 0.054 -2.081 0.508 3.045 -2.043 RESID 461 (E): 1.263 0.491 -0.996 -2.251 1.914 -0.464 RESID 462 (D): 1.416 0.301 0.784 1.140 0.044 0.002 RESID 463 (Q): -0.497 0.166 -0.580 -0.805 2.349 0.965 RESID 464 (L): 10.559 0.327 0.069 0.900 0.423 0.135 RESID 465 (V): 3.898 0.318 -0.937 -0.955 0.538 0.922 RESID 466 (M): 0.471 -0.068 -0.558 -1.375 -0.640 -0.182 RESID 467 (V): -0.496 -0.660 -0.700 0.634 0.800 -0.259 RESID 468 (G): 0.299 ----- 0.975 -0.374 ----- 1.388 RESID 469 (Q): -0.436 -0.083 -0.864 1.365 -0.728 0.383 RESID 470 (R): -0.713 -0.635 0.360 -0.513 0.443 -0.333 RESID 471 (V): 4.825 -0.123 -0.386 -0.041 -1.445 0.239 RESID 472 (E): -1.140 0.404 -0.046 -0.790 0.987 0.385 RESID 473 (F): 1.307 -0.081 0.921 0.616 0.521 0.279 RESID 474 (E): -3.384 -0.404 -1.690 0.610 0.110 -0.301 RESID 475 (C): 1.956 -0.688 -1.571 0.365 -1.060 -0.160 RESID 476 (E): 1.704 0.275 -0.721 0.202 1.572 0.231 RESID 477 (V): -1.253 0.152 1.683 0.026 -0.652 0.482 RESID 478 (S): -4.043 -0.252 -0.504 -0.006 -0.063 0.458 RESID 479 (E): -2.476 0.345 0.967 -0.117 1.918 -0.946 RESID 480 (E): -0.444 0.031 -0.295 1.349 1.362 0.450 RESID 481 (G): ----- ----- 0.043 0.140 ----- ----- RESID 482 (A): -0.296 0.014 -0.467 -0.008 0.705 -0.007 RESID 483 (Q): 0.711 0.101 0.374 -0.376 0.744 -0.108 RESID 484 (V): 0.827 0.468 0.269 -0.802 0.162 0.216 RESID 485 (K): -3.837 -0.048 -0.949 0.056 0.807 -0.281 RESID 486 (W): -1.675 0.769 0.372 -0.861 1.090 -0.026 RESID 487 (L): -2.509 -0.228 0.531 -0.568 -0.568 0.328 RESID 488 (K): -2.362 -0.648 0.394 0.153 1.305 -0.413 RESID 489 (D): 1.693 0.028 0.024 0.173 -0.046 0.456 RESID 490 (G): -1.287 ----- -0.951 0.196 ----- -0.011 RESID 491 (V): -0.520 0.128 0.045 -0.620 1.186 0.247 RESID 492 (E): -0.787 -0.240 0.375 1.475 -0.716 -0.043 RESID 493 (L): -2.068 -0.027 -0.067 0.115 0.464 0.062 RESID 494 (T): -4.362 0.148 -0.194 -0.376 -0.593 -0.046 RESID 495 (R): -0.767 -0.444 -0.946 -0.055 -0.419 -0.054 RESID 496 (E): -1.196 0.261 0.452 -2.055 0.475 0.267 RESID 497 (E): 2.691 0.078 1.442 1.105 -0.616 0.281 RESID 498 (T): -1.375 -0.045 1.126 0.477 1.480 0.005 RESID 499 (F): -3.288 0.001 -0.651 -0.744 -1.194 -0.209 RESID 500 (K): 2.419 -0.205 0.480 -0.253 0.198 -0.345 RESID 501 (Y): -1.200 0.463 -0.708 -1.604 2.112 -0.288 RESID 502 (R): -1.806 0.000 -0.417 0.198 -1.224 0.175 RESID 503 (F): -2.220 -0.272 0.079 -1.131 0.598 0.058 RESID 504 (K): -3.753 0.081 -0.259 0.709 1.094 -0.042 RESID 505 (K): 2.385 0.267 -0.828 -0.188 0.332 0.036 RESID 506 (D): -3.090 -0.129 -0.112 -1.043 0.488 0.149 RESID 507 (G): 3.154 ----- -0.103 0.965 ----- 0.552 RESID 508 (Q): 4.648 0.130 -2.387 0.540 0.503 1.072 RESID 509 (R): 0.870 -0.091 -0.617 1.175 0.245 0.590 RESID 510 (H): -0.501 -0.461 0.192 1.894 1.718 -0.513 RESID 511 (H): -1.775 0.801 0.016 -1.104 0.829 -0.142 RESID 512 (L): -2.208 -0.269 -0.298 0.915 -0.541 -0.880 RESID 513 (I): -1.687 0.179 1.473 0.520 0.658 0.061 RESID 514 (I): -4.114 -0.276 -0.330 -0.774 2.165 0.166 RESID 515 (N): -1.469 -0.352 -0.570 0.995 -0.301 -0.520 RESID 516 (E): -1.896 -0.678 -0.347 -0.340 0.275 0.603 RESID 517 (A): -3.543 -0.562 1.256 1.892 -1.792 0.506 RESID 518 (M): 3.526 0.099 0.659 -0.611 1.075 1.271 RESID 519 (L): 0.967 -0.289 1.274 0.678 -0.158 0.422 RESID 520 (E): -2.771 0.064 -2.261 -0.244 -0.832 0.392 RESID 521 (D): -3.813 0.076 -1.218 -2.173 0.203 -0.387 RESID 522 (A): 2.547 -0.120 -1.509 -0.090 0.723 0.191 RESID 523 (G): 0.601 ----- -1.873 -0.328 ----- 0.859 RESID 524 (H): 0.203 0.357 -0.219 0.738 0.156 0.177 RESID 525 (Y): 1.342 0.179 -0.941 0.095 2.138 1.592 RESID 526 (A): -4.015 0.454 0.448 -0.572 1.335 -0.260 RESID 527 (L): -2.925 -0.210 0.940 -0.771 -1.058 0.244 RESID 528 (C): -6.307 0.264 0.297 -0.199 1.081 -0.003 RESID 529 (T): -4.658 -0.109 -0.185 -0.287 0.402 0.824 RESID 530 (S): -0.806 0.069 0.487 -0.135 0.138 0.618 RESID 531 (G): 1.889 ----- -0.049 0.235 ----- 0.842 RESID 532 (G): 0.967 ----- -1.700 1.195 ----- -0.665 RESID 533 (Q): -4.957 0.654 -0.638 -0.168 1.794 -0.060 RESID 534 (A): -2.093 0.176 0.232 -0.549 0.741 0.140 RESID 535 (L): -1.465 0.082 0.993 0.578 1.887 0.155 RESID 536 (A): -4.031 -0.056 -0.508 0.939 1.889 0.349 RESID 537 (E): 1.321 0.339 -0.076 -0.859 -0.206 0.477 RESID 538 (L): -3.963 0.465 0.681 -0.780 0.823 1.332 RESID 539 (I): 3.057 0.085 -0.806 1.251 1.026 0.291 RESID 540 (V): -3.173 0.008 -0.801 -1.089 0.774 -0.675 RESID 541 (Q): -1.204 -0.088 0.350 0.631 -0.640 0.770 RESID 542 (E): -0.243 -0.225 0.597 1.029 1.306 0.037 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 88 Average Difference: 0.642 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 98 Average Difference: -0.053 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 92 Average Difference: 0.127 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 92 Average Difference: -0.006 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 85 Average Difference: -0.386 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 88 Average Difference: -0.149 +/- 0.539 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.607 0.049 RESID 451 (H): C 174.793 174.793 174.342 0.451 RESID 451 (H): CA 55.947 55.947 55.564 0.383 RESID 451 (H): CB 29.903 29.903 29.562 0.341 RESID 452 (M): N 123.193 123.193 123.266 -0.073 RESID 452 (M): C 173.991 173.991 174.009 -0.018 RESID 452 (M): CA 53.192 53.192 53.198 -0.006 RESID 452 (M): CB 31.977 31.977 32.089 -0.112 RESID 452 (M): H 8.342 8.342 8.256 0.086 RESID 453 (P): HA 4.293 4.293 4.441 -0.148 RESID 453 (P): C 175.733 175.733 176.393 -0.660 RESID 453 (P): CA 62.734 62.734 62.269 0.465 RESID 453 (P): CB 32.139 32.139 32.291 -0.152 RESID 454 (V): N 122.227 122.227 123.522 -1.295 RESID 454 (V): HA 3.732 3.732 3.856 -0.124 RESID 454 (V): C 175.296 175.296 175.165 0.131 RESID 454 (V): CA 63.126 63.126 62.580 0.546 RESID 454 (V): CB 32.085 32.085 32.000 0.085 RESID 454 (V): H 7.799 7.799 8.379 -0.580 RESID 455 (L): N 129.419 129.419 129.303 0.116 RESID 455 (L): HA 4.435 4.435 4.625 -0.190 RESID 455 (L): C 176.294 176.294 175.235 1.059 RESID 455 (L): CA 52.797 52.797 53.952 -1.155 RESID 455 (L): CB 43.631 43.631 44.471 -0.840 RESID 455 (L): H 8.571 8.571 8.030 0.541 RESID 456 (I): N 120.867 120.867 125.043 -4.176 RESID 456 (I): HA 4.229 4.229 4.562 -0.333 RESID 456 (I): C 176.619 176.619 176.589 0.030 RESID 456 (I): CA 60.780 60.780 61.014 -0.234 RESID 456 (I): CB 36.796 36.796 37.915 -1.119 RESID 456 (I): H 8.507 8.507 8.482 0.025 RESID 457 (T): N 120.915 120.915 121.946 -1.031 RESID 457 (T): HA 4.285 4.285 4.213 0.072 RESID 457 (T): C 175.963 175.963 174.977 0.986 RESID 457 (T): CA 62.753 62.753 63.347 -0.594 RESID 457 (T): CB 67.879 67.879 69.363 -1.484 RESID 457 (T): H 8.657 8.657 8.706 -0.049 RESID 458 (R): N 122.699 122.699 123.862 -1.163 RESID 458 (R): HA 4.923 4.923 4.714 0.209 RESID 458 (R): C 173.213 173.213 174.097 -0.884 RESID 458 (R): CA 53.918 53.918 52.976 0.942 RESID 458 (R): CB 32.559 32.559 30.198 2.361 RESID 458 (R): H 7.552 7.552 7.571 -0.019 RESID 459 (P): HA 4.298 4.298 4.418 -0.120 RESID 459 (P): C 175.741 175.741 176.100 -0.359 RESID 459 (P): CA 62.575 62.575 62.407 0.168 RESID 459 (P): CB 32.551 32.551 32.350 0.201 RESID 460 (L): N 115.474 115.474 122.123 -6.649 RESID 460 (L): HA 4.563 4.563 4.553 0.010 RESID 460 (L): C 176.142 176.142 178.296 -2.154 RESID 460 (L): CA 55.013 55.013 54.915 0.098 RESID 460 (L): CB 45.292 45.292 42.229 3.063 RESID 460 (L): H 6.157 6.157 8.395 -2.237 RESID 461 (E): N 120.613 120.613 120.704 -0.091 RESID 461 (E): HA 4.795 4.795 4.282 0.513 RESID 461 (E): C 175.540 175.540 176.490 -0.950 RESID 461 (E): CA 54.657 54.657 56.820 -2.163 RESID 461 (E): CB 32.600 32.600 30.208 2.392 RESID 461 (E): H 8.387 8.387 8.822 -0.435 RESID 462 (D): N 122.579 122.579 120.828 1.751 RESID 462 (D): HA 5.031 5.031 4.637 0.394 RESID 462 (D): C 176.359 176.359 175.577 0.782 RESID 462 (D): CA 55.433 55.433 54.094 1.339 RESID 462 (D): CB 41.069 41.069 41.072 -0.003 RESID 462 (D): H 8.599 8.599 8.572 0.027 RESID 463 (Q): N 117.028 117.028 119.387 -2.359 RESID 463 (Q): HA 4.667 4.667 4.471 0.196 RESID 463 (Q): C 173.563 173.563 174.810 -1.247 RESID 463 (Q): CA 54.227 54.227 54.932 -0.705 RESID 463 (Q): CB 33.204 33.204 30.770 2.434 RESID 463 (Q): H 8.755 8.755 7.691 1.064 RESID 464 (L): N 127.581 127.581 119.603 7.978 RESID 464 (L): HA 5.307 5.307 4.824 0.483 RESID 464 (L): C 175.838 175.838 175.842 -0.004 RESID 464 (L): CA 54.667 54.667 54.131 0.536 RESID 464 (L): CB 44.018 44.018 43.198 0.820 RESID 464 (L): H 8.415 8.415 8.283 0.132 RESID 465 (V): N 119.279 119.279 117.150 2.129 RESID 465 (V): HA 4.774 4.774 4.624 0.150 RESID 465 (V): C 173.711 173.711 174.034 -0.323 RESID 465 (V): CA 58.517 58.517 59.288 -0.772 RESID 465 (V): CB 36.110 36.110 35.847 0.263 RESID 465 (V): H 8.695 8.695 8.776 -0.081 RESID 466 (M): N 119.214 119.214 118.164 1.050 RESID 466 (M): HA 5.247 5.247 5.048 0.199 RESID 466 (M): C 176.491 176.491 176.538 -0.047 RESID 466 (M): CA 52.783 52.783 53.871 -1.088 RESID 466 (M): CB 33.609 33.609 35.929 -2.320 RESID 466 (M): H 8.073 8.073 8.166 -0.093 RESID 467 (V): N 119.566 119.566 120.813 -1.247 RESID 467 (V): HA 3.420 3.420 3.777 -0.357 RESID 467 (V): C 176.899 176.899 177.234 -0.335 RESID 467 (V): CA 64.475 64.475 64.805 -0.330 RESID 467 (V): CB 32.180 32.180 31.183 0.997 RESID 467 (V): H 7.891 7.891 8.211 -0.320 RESID 468 (G): N 115.391 115.391 113.233 2.158 RESID 468 (G): C 174.446 174.446 174.106 0.340 RESID 468 (G): CA 44.690 44.690 45.044 -0.353 RESID 468 (G): H 9.784 9.784 8.820 0.964 RESID 469 (Q): N 120.312 120.312 122.128 -1.816 RESID 469 (Q): HA 4.396 4.396 4.360 0.036 RESID 469 (Q): C 174.534 174.534 175.777 -1.243 RESID 469 (Q): CA 55.882 55.882 55.132 0.750 RESID 469 (Q): CB 30.330 30.330 30.194 0.136 RESID 469 (Q): H 7.948 7.948 7.847 0.101 RESID 470 (R): N 122.876 122.876 125.589 -2.713 RESID 470 (R): HA 4.559 4.559 5.029 -0.470 RESID 470 (R): C 175.944 175.944 175.557 0.387 RESID 470 (R): CA 55.425 55.425 56.085 -0.660 RESID 470 (R): CB 31.418 31.418 30.332 1.085 RESID 470 (R): H 8.133 8.133 8.541 -0.408 RESID 471 (V): N 126.868 126.868 123.129 3.739 RESID 471 (V): HA 4.125 4.125 4.262 -0.137 RESID 471 (V): C 173.258 173.258 173.886 -0.628 RESID 471 (V): CA 60.324 60.324 59.769 0.555 RESID 471 (V): CB 34.719 34.719 34.528 0.191 RESID 471 (V): H 8.809 8.809 8.107 0.702 RESID 472 (E): N 126.535 126.535 127.943 -1.408 RESID 472 (E): HA 5.064 5.064 4.567 0.497 RESID 472 (E): C 175.149 175.149 174.959 0.190 RESID 472 (E): CA 54.581 54.581 54.596 -0.015 RESID 472 (E): CB 32.264 32.264 32.166 0.098 RESID 472 (E): H 8.650 8.650 8.327 0.323 RESID 473 (F): N 125.481 125.481 125.405 0.076 RESID 473 (F): HA 4.731 4.731 4.920 -0.189 RESID 473 (F): C 175.039 175.039 174.907 0.132 RESID 473 (F): CA 57.568 57.568 57.114 0.454 RESID 473 (F): CB 41.957 41.957 42.051 -0.094 RESID 473 (F): H 9.269 9.269 8.289 0.980 RESID 474 (E): N 120.740 120.740 122.721 -1.981 RESID 474 (E): HA 5.345 5.345 4.841 0.504 RESID 474 (E): C 174.352 174.352 175.100 -0.748 RESID 474 (E): CA 54.701 54.701 54.529 0.172 RESID 474 (E): CB 33.357 33.357 33.403 -0.046 RESID 474 (E): H 8.464 8.464 10.176 -1.712 RESID 475 (C): N 121.489 121.489 122.999 -1.510 RESID 475 (C): HA 4.808 4.808 5.395 -0.587 RESID 475 (C): C 172.098 172.098 173.417 -1.319 RESID 475 (C): CA 56.609 56.609 56.050 0.559 RESID 475 (C): CB 30.959 30.959 30.584 0.375 RESID 475 (C): H 8.975 8.975 8.390 0.585 RESID 476 (E): N 123.429 123.429 124.296 -0.867 RESID 476 (E): HA 5.508 5.508 4.628 0.880 RESID 476 (E): C 175.188 175.188 175.371 -0.183 RESID 476 (E): CA 55.034 55.034 55.011 0.023 RESID 476 (E): CB 34.226 34.226 32.139 2.087 RESID 476 (E): H 8.550 8.550 8.540 0.010 RESID 477 (V): N 116.564 116.564 118.902 -2.338 RESID 477 (V): HA 5.411 5.411 5.033 0.378 RESID 477 (V): C 177.337 177.337 175.477 1.860 RESID 477 (V): CA 58.807 58.807 58.710 0.097 RESID 477 (V): CB 33.847 33.847 34.353 -0.506 RESID 477 (V): H 8.713 8.713 8.061 0.652 RESID 478 (S): N 111.232 111.232 117.247 -6.015 RESID 478 (S): HA 4.040 4.040 4.292 -0.252 RESID 478 (S): C 173.819 173.819 174.427 -0.608 RESID 478 (S): CA 61.120 61.120 60.900 0.220 RESID 478 (S): CB 63.537 63.537 63.657 -0.120 RESID 478 (S): H 8.756 8.756 8.557 0.199 RESID 479 (E): N 116.963 116.963 121.023 -4.060 RESID 479 (E): HA 4.846 4.846 4.432 0.414 RESID 479 (E): C 175.936 175.936 175.267 0.669 RESID 479 (E): CA 54.505 54.505 55.069 -0.564 RESID 479 (E): CB 33.938 33.938 30.645 3.293 RESID 479 (E): H 6.771 6.771 8.157 -1.386 RESID 480 (E): N 124.445 124.445 126.346 -1.901 RESID 480 (E): HA 4.402 4.402 4.183 0.219 RESID 480 (E): C 176.539 176.539 177.018 -0.479 RESID 480 (E): CA 57.860 57.860 56.662 1.198 RESID 480 (E): CB 30.072 30.072 29.592 0.480 RESID 480 (E): H 9.224 9.224 8.836 0.388 RESID 481 (G): C 174.358 174.358 174.378 -0.020 RESID 481 (G): CA 45.799 45.799 45.394 0.405 RESID 482 (A): N 121.272 121.272 121.833 -0.561 RESID 482 (A): HA 4.369 4.369 4.388 -0.019 RESID 482 (A): C 177.182 177.182 177.145 0.037 RESID 482 (A): CA 52.389 52.389 51.979 0.410 RESID 482 (A): CB 20.558 20.558 20.041 0.517 RESID 482 (A): H 7.407 7.407 7.400 0.007 RESID 483 (Q): N 121.348 121.348 121.079 0.269 RESID 483 (Q): HA 4.434 4.434 4.467 -0.033 RESID 483 (Q): C 175.702 175.702 174.935 0.767 RESID 483 (Q): CA 55.355 55.355 55.356 -0.001 RESID 483 (Q): CB 28.785 28.785 28.668 0.117 RESID 483 (Q): H 8.508 8.508 8.711 -0.203 RESID 484 (V): N 118.367 118.367 119.455 -1.088 RESID 484 (V): HA 4.907 4.907 4.712 0.195 RESID 484 (V): C 174.865 174.865 174.918 -0.053 RESID 484 (V): CA 58.403 58.403 59.420 -1.017 RESID 484 (V): CB 34.477 34.477 34.979 -0.502 RESID 484 (V): H 8.269 8.269 8.053 0.216 RESID 485 (K): N 119.929 119.929 121.077 -1.148 RESID 485 (K): HA 4.586 4.586 4.735 -0.149 RESID 485 (K): C 173.947 173.947 175.011 -1.064 RESID 485 (K): CA 54.986 54.986 54.689 0.297 RESID 485 (K): CB 36.634 36.634 35.115 1.519 RESID 485 (K): H 8.013 8.013 8.614 -0.601 RESID 486 (W): N 123.614 123.614 122.456 1.158 RESID 486 (W): HA 5.602 5.602 5.091 0.511 RESID 486 (W): C 175.998 175.998 175.768 0.230 RESID 486 (W): CA 55.808 55.808 56.404 -0.596 RESID 486 (W): CB 32.003 32.003 30.903 1.100 RESID 486 (W): H 8.776 8.776 8.832 -0.056 RESID 487 (L): N 121.275 121.275 124.549 -3.274 RESID 487 (L): HA 5.181 5.181 5.350 -0.169 RESID 487 (L): C 175.805 175.805 175.752 0.053 RESID 487 (L): CA 53.541 53.541 53.900 -0.359 RESID 487 (L): CB 46.105 46.105 44.770 1.335 RESID 487 (L): H 9.581 9.581 9.327 0.254 RESID 488 (K): N 119.146 119.146 123.334 -4.188 RESID 488 (K): HA 4.439 4.439 4.354 0.085 RESID 488 (K): C 176.682 176.682 176.016 0.666 RESID 488 (K): CA 55.102 55.102 54.716 0.386 RESID 488 (K): CB 35.535 35.535 33.004 2.531 RESID 488 (K): H 8.681 8.681 9.076 -0.395 RESID 489 (D): N 130.284 130.284 127.779 2.505 RESID 489 (D): HA 4.361 4.361 4.338 0.023 RESID 489 (D): C 176.145 176.145 176.255 -0.110 RESID 489 (D): CA 55.968 55.968 55.708 0.260 RESID 489 (D): CB 40.051 40.051 39.460 0.591 RESID 489 (D): H 9.860 9.860 9.308 0.552 RESID 490 (G): N 101.712 101.712 102.589 -0.877 RESID 490 (G): C 173.542 173.542 174.402 -0.860 RESID 490 (G): CA 45.240 45.240 45.118 0.122 RESID 490 (G): H 8.668 8.668 8.608 0.060 RESID 491 (V): N 123.365 123.365 123.548 -0.183 RESID 491 (V): HA 4.168 4.168 4.017 0.151 RESID 491 (V): C 175.179 175.179 175.317 -0.138 RESID 491 (V): CA 61.629 61.629 62.276 -0.646 RESID 491 (V): CB 33.515 33.515 32.598 0.917 RESID 491 (V): H 7.917 7.917 7.529 0.388 RESID 492 (E): N 127.979 127.979 128.170 -0.191 RESID 492 (E): HA 4.395 4.395 4.602 -0.207 RESID 492 (E): C 176.695 176.695 176.571 0.124 RESID 492 (E): CA 57.585 57.585 55.907 1.678 RESID 492 (E): CB 29.870 29.870 30.445 -0.575 RESID 492 (E): H 8.759 8.759 8.687 0.072 RESID 493 (L): N 127.568 127.568 129.397 -1.829 RESID 493 (L): HA 4.539 4.539 4.390 0.149 RESID 493 (L): C 176.807 176.807 176.842 -0.035 RESID 493 (L): CA 54.305 54.305 54.815 -0.510 RESID 493 (L): CB 41.768 41.768 41.593 0.175 RESID 493 (L): H 8.884 8.884 9.134 -0.250 RESID 494 (T): N 115.006 115.006 118.204 -3.198 RESID 494 (T): HA 4.462 4.462 4.376 0.086 RESID 494 (T): C 174.638 174.638 175.215 -0.577 RESID 494 (T): CA 61.263 61.263 61.520 -0.257 RESID 494 (T): CB 70.112 70.112 69.698 0.414 RESID 494 (T): H 8.315 8.315 8.336 -0.021 RESID 495 (R): N 121.376 121.376 126.169 -4.793 RESID 495 (R): HA 4.236 4.236 4.892 -0.656 RESID 495 (R): C 176.661 176.661 176.952 -0.291 RESID 495 (R): CA 56.528 56.528 55.180 1.348 RESID 495 (R): CB 29.747 29.747 29.339 0.408 RESID 495 (R): H 8.442 8.442 8.577 -0.135 RESID 496 (E): N 120.213 120.213 121.668 -1.455 RESID 496 (E): HA 4.300 4.300 4.069 0.231 RESID 496 (E): C 176.615 176.615 176.086 0.529 RESID 496 (E): CA 57.036 57.036 58.631 -1.595 RESID 496 (E): CB 30.369 30.369 29.919 0.450 RESID 496 (E): H 8.230 8.230 7.904 0.326 RESID 497 (E): N 120.969 120.969 118.237 2.732 RESID 497 (E): HA 4.432 4.432 4.341 0.091 RESID 497 (E): C 176.587 176.587 174.863 1.724 RESID 497 (E): CA 56.731 56.731 55.779 0.952 RESID 497 (E): CB 29.467 29.467 30.776 -1.309 RESID 497 (E): H 8.286 8.286 8.137 0.149 RESID 498 (T): N 114.281 114.281 116.933 -2.652 RESID 498 (T): HA 4.540 4.540 4.528 0.012 RESID 498 (T): C 174.512 174.512 173.811 0.701 RESID 498 (T): CA 61.494 61.494 61.828 -0.334 RESID 498 (T): CB 70.298 70.298 70.024 0.274 RESID 498 (T): H 8.192 8.192 8.162 0.030 RESID 499 (F): N 119.424 119.424 123.262 -3.838 RESID 499 (F): HA 4.557 4.557 4.631 -0.074 RESID 499 (F): C 176.196 176.196 176.492 -0.296 RESID 499 (F): CA 58.536 58.536 59.050 -0.514 RESID 499 (F): CB 38.497 38.497 39.734 -1.238 RESID 499 (F): H 8.191 8.191 8.471 -0.280 RESID 500 (K): N 120.866 120.866 119.111 1.755 RESID 500 (K): HA 4.011 4.011 4.150 -0.139 RESID 500 (K): C 175.712 175.712 175.073 0.639 RESID 500 (K): CA 57.773 57.773 57.651 0.122 RESID 500 (K): CB 33.363 33.363 32.910 0.452 RESID 500 (K): H 7.848 7.848 7.897 -0.049 RESID 501 (Y): N 114.937 114.937 115.784 -0.847 RESID 501 (Y): HA 5.313 5.313 5.455 -0.142 RESID 501 (Y): C 175.113 175.113 175.804 -0.691 RESID 501 (Y): CA 55.044 55.044 55.615 -0.571 RESID 501 (Y): CB 41.727 41.727 40.413 1.313 RESID 501 (Y): H 7.214 7.214 7.212 0.002 RESID 502 (R): N 119.116 119.116 120.883 -1.767 RESID 502 (R): HA 4.543 4.543 4.668 -0.125 RESID 502 (R): C 173.549 173.549 174.259 -0.710 RESID 502 (R): CA 54.462 54.462 54.828 -0.366 RESID 502 (R): CB 32.980 32.980 33.792 -0.812 RESID 502 (R): H 8.663 8.663 8.390 0.273 RESID 503 (F): N 121.105 121.105 124.071 -2.966 RESID 503 (F): HA 5.281 5.281 4.807 0.474 RESID 503 (F): C 176.268 176.268 176.298 -0.030 RESID 503 (F): CA 55.736 55.736 57.550 -1.814 RESID 503 (F): CB 41.345 41.345 39.405 1.940 RESID 503 (F): H 8.691 8.691 8.891 -0.200 RESID 504 (K): N 121.191 121.191 125.941 -4.750 RESID 504 (K): HA 4.892 4.892 4.752 0.140 RESID 504 (K): C 174.929 174.929 175.274 -0.345 RESID 504 (K): CA 55.269 55.269 55.134 0.135 RESID 504 (K): CB 36.405 36.405 34.673 1.732 RESID 504 (K): H 8.914 8.914 8.956 -0.042 RESID 505 (K): N 126.575 126.575 127.563 -0.988 RESID 505 (K): HA 4.860 4.860 4.447 0.413 RESID 505 (K): C 174.542 174.542 175.542 -1.000 RESID 505 (K): CA 55.484 55.484 55.944 -0.460 RESID 505 (K): CB 34.831 34.831 33.574 1.257 RESID 505 (K): H 8.822 8.822 8.947 -0.125 RESID 506 (D): N 125.932 125.932 129.640 -3.708 RESID 506 (D): HA 4.814 4.814 4.882 -0.068 RESID 506 (D): C 176.075 176.075 176.116 -0.041 RESID 506 (D): CA 52.597 52.597 53.589 -0.992 RESID 506 (D): CB 41.813 41.813 41.721 0.092 RESID 506 (D): H 8.911 8.911 8.520 0.391 RESID 507 (G): N 114.443 114.443 112.139 2.304 RESID 507 (G): C 175.318 175.318 175.265 0.053 RESID 507 (G): CA 47.542 47.542 46.692 0.850 RESID 507 (G): H 8.989 8.989 8.534 0.455 RESID 508 (Q): N 128.587 128.587 123.400 5.187 RESID 508 (Q): HA 4.546 4.546 4.297 0.249 RESID 508 (Q): C 174.087 174.087 176.547 -2.460 RESID 508 (Q): CA 57.107 57.107 56.392 0.715 RESID 508 (Q): CB 30.198 30.198 29.757 0.441 RESID 508 (Q): H 9.426 9.426 8.266 1.160 RESID 509 (R): N 120.282 120.282 119.249 1.033 RESID 509 (R): HA 4.971 4.971 5.072 -0.101 RESID 509 (R): C 174.531 174.531 174.920 -0.389 RESID 509 (R): CA 56.149 56.149 54.696 1.453 RESID 509 (R): CB 31.984 31.984 32.760 -0.776 RESID 509 (R): H 8.185 8.185 7.809 0.376 RESID 510 (H): N 122.738 122.738 120.564 2.174 RESID 510 (H): HA 5.128 5.128 5.609 -0.481 RESID 510 (H): C 174.763 174.763 174.605 0.158 RESID 510 (H): CA 56.499 56.499 54.604 1.895 RESID 510 (H): CB 35.219 35.219 32.720 2.499 RESID 510 (H): H 8.766 8.766 8.921 -0.155 RESID 511 (H): N 118.975 118.975 124.443 -5.468 RESID 511 (H): HA 6.074 6.074 5.137 0.937 RESID 511 (H): C 173.805 173.805 173.772 0.033 RESID 511 (H): CA 53.886 53.886 55.253 -1.367 RESID 511 (H): CB 33.159 33.159 31.101 2.058 RESID 511 (H): H 9.314 9.314 9.416 -0.102 RESID 512 (L): N 125.887 125.887 128.932 -3.045 RESID 512 (L): HA 4.382 4.382 4.590 -0.208 RESID 512 (L): C 174.018 174.018 174.343 -0.325 RESID 512 (L): CA 54.038 54.038 53.394 0.644 RESID 512 (L): CB 42.246 42.246 42.511 -0.266 RESID 512 (L): H 8.403 8.403 8.016 0.387 RESID 513 (I): N 127.359 127.359 128.697 -1.338 RESID 513 (I): HA 4.953 4.953 4.819 0.134 RESID 513 (I): C 175.456 175.456 173.863 1.593 RESID 513 (I): CA 59.184 59.184 58.723 0.461 RESID 513 (I): CB 40.899 40.899 41.182 -0.283 RESID 513 (I): H 8.885 8.885 7.982 0.903 RESID 514 (I): N 126.969 126.969 130.550 -3.581 RESID 514 (I): HA 4.391 4.391 4.885 -0.494 RESID 514 (I): C 175.544 175.544 175.917 -0.373 RESID 514 (I): CA 60.181 60.181 60.428 -0.247 RESID 514 (I): CB 39.580 39.580 37.996 1.584 RESID 514 (I): H 8.929 8.929 8.618 0.311 RESID 515 (N): N 124.537 124.537 126.350 -1.813 RESID 515 (N): HA 4.187 4.187 4.433 -0.246 RESID 515 (N): C 174.955 174.955 175.182 -0.227 RESID 515 (N): CA 57.082 57.082 55.813 1.269 RESID 515 (N): CB 38.847 38.847 38.794 0.053 RESID 515 (N): H 8.112 8.112 8.936 -0.824 RESID 516 (E): N 117.395 117.395 118.294 -0.899 RESID 516 (E): HA 3.780 3.780 4.574 -0.794 RESID 516 (E): C 173.992 173.992 174.408 -0.416 RESID 516 (E): CA 55.067 55.067 55.466 -0.399 RESID 516 (E): CB 31.592 31.592 31.490 0.102 RESID 516 (E): H 8.156 8.156 8.034 0.122 RESID 517 (A): N 125.988 125.988 129.632 -3.644 RESID 517 (A): HA 4.145 4.145 4.555 -0.410 RESID 517 (A): C 177.314 177.314 176.520 0.794 RESID 517 (A): CA 53.495 53.495 52.243 1.252 RESID 517 (A): CB 18.842 18.842 19.835 -0.993 RESID 517 (A): H 8.703 8.703 8.170 0.533 RESID 518 (M): N 123.199 123.199 121.206 1.993 RESID 518 (M): HA 4.845 4.845 4.623 0.222 RESID 518 (M): C 177.647 177.647 176.507 1.140 RESID 518 (M): CA 53.070 53.070 54.432 -1.363 RESID 518 (M): CB 35.877 35.877 33.606 2.271 RESID 518 (M): H 9.802 9.802 8.632 1.170 RESID 519 (L): N 123.266 123.266 121.258 2.008 RESID 519 (L): HA 3.822 3.822 4.171 -0.349 RESID 519 (L): C 180.760 180.760 179.709 1.051 RESID 519 (L): CA 59.358 59.358 58.538 0.820 RESID 519 (L): CB 40.910 40.910 41.127 -0.217 RESID 519 (L): H 9.097 9.097 8.479 0.618 RESID 520 (E): N 115.379 115.379 119.158 -3.779 RESID 520 (E): HA 4.243 4.243 4.171 0.072 RESID 520 (E): C 176.447 176.447 178.080 -1.633 RESID 520 (E): CA 58.255 58.255 58.905 -0.650 RESID 520 (E): CB 28.497 28.497 29.306 -0.809 RESID 520 (E): H 9.071 9.071 8.758 0.313 RESID 521 (D): N 117.057 117.057 117.737 -0.680 RESID 521 (D): HA 4.650 4.650 4.608 0.042 RESID 521 (D): C 176.747 176.747 176.672 0.075 RESID 521 (D): CA 55.790 55.790 55.873 -0.083 RESID 521 (D): CB 40.882 40.882 40.108 0.774 RESID 521 (D): H 8.089 8.089 8.603 -0.514 RESID 522 (A): N 123.576 123.576 120.415 3.161 RESID 522 (A): HA 4.138 4.138 4.440 -0.302 RESID 522 (A): C 176.493 176.493 178.325 -1.832 RESID 522 (A): CA 53.668 53.668 53.525 0.143 RESID 522 (A): CB 19.822 19.822 19.245 0.577 RESID 522 (A): H 7.560 7.560 7.328 0.232 RESID 523 (G): N 107.939 107.939 106.420 1.519 RESID 523 (G): C 171.581 171.581 173.581 -2.000 RESID 523 (G): CA 44.966 44.966 45.284 -0.318 RESID 523 (G): H 8.486 8.486 7.620 0.866 RESID 524 (H): N 119.624 119.624 120.199 -0.575 RESID 524 (H): HA 5.284 5.284 5.074 0.210 RESID 524 (H): C 174.529 174.529 174.733 -0.204 RESID 524 (H): CA 55.966 55.966 54.977 0.989 RESID 524 (H): CB 29.911 29.911 30.256 -0.345 RESID 524 (H): H 9.138 9.138 8.601 0.537 RESID 525 (Y): N 127.402 127.402 126.168 1.234 RESID 525 (Y): HA 5.188 5.188 5.222 -0.034 RESID 525 (Y): C 173.765 173.765 174.365 -0.600 RESID 525 (Y): CA 57.235 57.235 57.882 -0.647 RESID 525 (Y): CB 40.847 40.847 39.604 1.243 RESID 525 (Y): H 9.571 9.571 8.494 1.077 RESID 526 (A): N 121.895 121.895 126.102 -4.207 RESID 526 (A): HA 5.595 5.595 5.014 0.581 RESID 526 (A): C 175.256 175.256 174.805 0.451 RESID 526 (A): CA 49.674 49.674 50.327 -0.653 RESID 526 (A): CB 24.106 24.106 22.537 1.569 RESID 526 (A): H 9.096 9.096 9.283 -0.187 RESID 527 (L): N 121.830 121.830 124.905 -3.075 RESID 527 (L): HA 4.566 4.566 4.825 -0.259 RESID 527 (L): C 175.945 175.945 174.928 1.017 RESID 527 (L): CA 52.867 52.867 53.261 -0.394 RESID 527 (L): CB 42.946 42.946 43.866 -0.920 RESID 527 (L): H 8.164 8.164 8.048 0.116 RESID 528 (C): N 122.905 122.905 126.596 -3.691 RESID 528 (C): HA 4.983 4.983 4.864 0.119 RESID 528 (C): C 174.337 174.337 174.778 -0.441 RESID 528 (C): CA 57.228 57.228 57.022 0.206 RESID 528 (C): CB 29.887 29.887 27.877 2.010 RESID 528 (C): H 8.974 8.974 8.875 0.099 RESID 529 (T): N 116.293 116.293 115.970 0.323 RESID 529 (T): HA 4.693 4.693 4.859 -0.166 RESID 529 (T): C 175.292 175.292 175.586 -0.294 RESID 529 (T): CA 59.531 59.531 59.685 -0.154 RESID 529 (T): CB 71.282 71.282 70.953 0.329 RESID 529 (T): H 8.660 8.660 7.974 0.686 RESID 530 (S): N 115.090 115.090 114.738 0.352 RESID 530 (S): HA 4.255 4.255 4.199 0.056 RESID 530 (S): C 175.719 175.719 175.175 0.544 RESID 530 (S): CA 59.970 59.970 60.360 -0.390 RESID 530 (S): CB 62.914 62.914 62.668 0.246 RESID 530 (S): H 9.373 9.373 8.804 0.569 RESID 531 (G): N 108.629 108.629 106.288 2.341 RESID 531 (G): C 173.708 173.708 173.872 -0.164 RESID 531 (G): CA 45.032 45.032 44.741 0.291 RESID 531 (G): H 8.145 8.145 7.255 0.890 RESID 532 (G): N 109.085 109.085 107.242 1.843 RESID 532 (G): C 170.571 170.571 171.864 -1.293 RESID 532 (G): CA 45.443 45.443 44.123 1.319 RESID 532 (G): H 7.518 7.518 8.242 -0.724 RESID 533 (Q): N 116.769 116.769 121.802 -5.033 RESID 533 (Q): HA 5.329 5.329 4.937 0.392 RESID 533 (Q): C 174.087 174.087 174.667 -0.580 RESID 533 (Q): CA 54.453 54.453 54.353 0.100 RESID 533 (Q): CB 32.474 32.474 31.381 1.093 RESID 533 (Q): H 8.302 8.302 8.248 0.054 RESID 534 (A): N 126.978 126.978 129.405 -2.427 RESID 534 (A): HA 4.845 4.845 4.630 0.215 RESID 534 (A): C 174.509 174.509 174.654 -0.145 RESID 534 (A): CA 50.792 50.792 51.282 -0.490 RESID 534 (A): CB 22.023 22.023 21.968 0.055 RESID 534 (A): H 8.863 8.863 8.346 0.517 RESID 535 (L): N 122.725 122.725 122.861 -0.136 RESID 535 (L): HA 5.386 5.386 5.135 0.251 RESID 535 (L): C 176.477 176.477 175.700 0.777 RESID 535 (L): CA 54.253 54.253 53.974 0.279 RESID 535 (L): CB 46.315 46.315 45.856 0.459 RESID 535 (L): H 8.438 8.438 8.287 0.151 RESID 536 (A): N 125.405 125.405 128.366 -2.961 RESID 536 (A): HA 4.740 4.740 4.873 -0.133 RESID 536 (A): C 174.310 174.310 175.509 -1.199 RESID 536 (A): CA 51.928 51.928 50.695 1.233 RESID 536 (A): CB 24.477 24.477 22.265 2.212 RESID 536 (A): H 9.336 9.336 9.149 0.187 RESID 537 (E): N 121.895 121.895 123.072 -1.177 RESID 537 (E): HA 4.919 4.919 4.645 0.274 RESID 537 (E): C 174.790 174.790 175.056 -0.266 RESID 537 (E): CA 54.758 54.758 55.501 -0.743 RESID 537 (E): CB 32.505 32.505 31.659 0.846 RESID 537 (E): H 9.296 9.296 8.663 0.633 RESID 538 (L): N 125.064 125.064 128.194 -3.130 RESID 538 (L): HA 5.365 5.365 4.782 0.583 RESID 538 (L): C 175.931 175.931 175.438 0.493 RESID 538 (L): CA 53.389 53.389 53.993 -0.604 RESID 538 (L): CB 45.315 45.315 44.230 1.085 RESID 538 (L): H 9.274 9.274 7.959 1.315 RESID 539 (I): N 130.885 130.885 128.211 2.674 RESID 539 (I): HA 4.282 4.282 4.268 0.014 RESID 539 (I): C 173.958 173.958 174.359 -0.401 RESID 539 (I): CA 61.171 61.171 60.202 0.969 RESID 539 (I): CB 39.901 39.901 39.325 0.577 RESID 539 (I): H 8.867 8.867 8.665 0.202 RESID 540 (V): N 125.478 125.478 128.122 -2.644 RESID 540 (V): HA 4.770 4.770 5.188 -0.418 RESID 540 (V): C 174.948 174.948 175.904 -0.956 RESID 540 (V): CA 60.316 60.316 60.894 -0.578 RESID 540 (V): CB 33.691 33.691 33.754 -0.062 RESID 540 (V): H 7.880 7.880 8.621 -0.741 RESID 541 (Q): N 126.082 126.082 125.956 0.126 RESID 541 (Q): HA 4.618 4.618 4.747 -0.129 RESID 541 (Q): C 174.952 174.952 174.509 0.443 RESID 541 (Q): CA 54.372 54.372 53.566 0.807 RESID 541 (Q): CB 31.571 31.571 32.194 -0.623 RESID 541 (Q): H 9.066 9.066 8.279 0.787 RESID 542 (E): N 122.178 122.178 121.190 0.988 RESID 542 (E): HA 4.312 4.312 4.282 0.030 RESID 542 (E): C 175.419 175.419 176.392 -0.973 RESID 542 (E): CA 57.108 57.108 56.297 0.811 RESID 542 (E): CB 31.266 31.266 30.222 1.044 RESID 542 (E): H 8.742 8.742 8.642 0.100 N HA C CA CB H RESID 452 (M): -0.073 ----- -0.018 -0.006 -0.112 0.086 RESID 453 (P): ----- -0.148 -0.660 0.465 -0.152 ----- RESID 454 (V): -1.295 -0.124 0.131 0.546 0.085 -0.580 RESID 455 (L): 0.116 -0.190 1.059 -1.155 -0.840 0.541 RESID 456 (I): -4.176 -0.333 0.030 -0.234 -1.119 0.025 RESID 457 (T): -1.031 0.072 0.986 -0.594 -1.484 -0.049 RESID 458 (R): -1.163 0.209 -0.884 0.942 2.361 -0.019 RESID 459 (P): ----- -0.120 -0.359 0.168 0.201 ----- RESID 460 (L): -6.649 0.010 -2.154 0.098 3.063 -2.237 RESID 461 (E): -0.091 0.513 -0.950 -2.163 2.392 -0.435 RESID 462 (D): 1.751 0.394 0.782 1.339 -0.003 0.027 RESID 463 (Q): -2.359 0.196 -1.247 -0.705 2.434 1.064 RESID 464 (L): 7.978 0.483 -0.004 0.536 0.820 0.132 RESID 465 (V): 2.129 0.150 -0.323 -0.772 0.263 -0.081 RESID 466 (M): 1.050 0.199 -0.047 -1.088 -2.320 -0.093 RESID 467 (V): -1.247 -0.357 -0.335 -0.330 0.997 -0.320 RESID 468 (G): 2.158 ----- 0.340 -0.353 ----- 0.964 RESID 469 (Q): -1.816 0.036 -1.243 0.750 0.136 0.101 RESID 470 (R): -2.713 -0.470 0.387 -0.660 1.085 -0.408 RESID 471 (V): 3.739 -0.137 -0.628 0.555 0.191 0.702 RESID 472 (E): -1.408 0.497 0.190 -0.015 0.098 0.323 RESID 473 (F): 0.076 -0.189 0.132 0.454 -0.094 0.980 RESID 474 (E): -1.981 0.504 -0.748 0.172 -0.046 -1.712 RESID 475 (C): -1.510 -0.587 -1.319 0.559 0.375 0.585 RESID 476 (E): -0.867 0.880 -0.183 0.023 2.087 0.010 RESID 477 (V): -2.338 0.378 1.860 0.097 -0.506 0.652 RESID 478 (S): -6.015 -0.252 -0.608 0.220 -0.120 0.199 RESID 479 (E): -4.060 0.414 0.669 -0.564 3.293 -1.386 RESID 480 (E): -1.901 0.219 -0.479 1.198 0.480 0.388 RESID 481 (G): ----- ----- -0.020 0.405 ----- ----- RESID 482 (A): -0.561 -0.019 0.037 0.410 0.517 0.007 RESID 483 (Q): 0.269 -0.033 0.767 -0.001 0.117 -0.203 RESID 484 (V): -1.088 0.195 -0.053 -1.017 -0.502 0.216 RESID 485 (K): -1.148 -0.149 -1.064 0.297 1.519 -0.601 RESID 486 (W): 1.158 0.511 0.230 -0.596 1.100 -0.056 RESID 487 (L): -3.274 -0.169 0.053 -0.359 1.335 0.254 RESID 488 (K): -4.188 0.085 0.666 0.386 2.531 -0.395 RESID 489 (D): 2.505 0.023 -0.110 0.260 0.591 0.552 RESID 490 (G): -0.877 ----- -0.860 0.122 ----- 0.060 RESID 491 (V): -0.183 0.151 -0.138 -0.646 0.917 0.388 RESID 492 (E): -0.191 -0.207 0.124 1.678 -0.575 0.072 RESID 493 (L): -1.829 0.149 -0.035 -0.510 0.175 -0.250 RESID 494 (T): -3.198 0.086 -0.577 -0.257 0.414 -0.021 RESID 495 (R): -4.793 -0.656 -0.291 1.348 0.408 -0.135 RESID 496 (E): -1.455 0.231 0.529 -1.595 0.450 0.326 RESID 497 (E): 2.732 0.091 1.724 0.952 -1.309 0.149 RESID 498 (T): -2.652 0.012 0.701 -0.334 0.274 0.030 RESID 499 (F): -3.838 -0.074 -0.296 -0.514 -1.238 -0.280 RESID 500 (K): 1.755 -0.139 0.639 0.122 0.452 -0.049 RESID 501 (Y): -0.847 -0.142 -0.691 -0.571 1.313 0.002 RESID 502 (R): -1.767 -0.125 -0.710 -0.366 -0.812 0.273 RESID 503 (F): -2.966 0.474 -0.030 -1.814 1.940 -0.200 RESID 504 (K): -4.750 0.140 -0.345 0.135 1.732 -0.042 RESID 505 (K): -0.988 0.413 -1.000 -0.460 1.257 -0.125 RESID 506 (D): -3.708 -0.068 -0.041 -0.992 0.092 0.391 RESID 507 (G): 2.304 ----- 0.053 0.850 ----- 0.455 RESID 508 (Q): 5.187 0.249 -2.460 0.715 0.441 1.160 RESID 509 (R): 1.033 -0.101 -0.389 1.453 -0.776 0.376 RESID 510 (H): 2.174 -0.481 0.158 1.895 2.499 -0.155 RESID 511 (H): -5.468 0.937 0.033 -1.367 2.058 -0.102 RESID 512 (L): -3.045 -0.208 -0.325 0.644 -0.266 0.387 RESID 513 (I): -1.338 0.134 1.593 0.461 -0.283 0.903 RESID 514 (I): -3.581 -0.494 -0.373 -0.247 1.584 0.311 RESID 515 (N): -1.813 -0.246 -0.227 1.269 0.053 -0.824 RESID 516 (E): -0.899 -0.794 -0.416 -0.399 0.102 0.122 RESID 517 (A): -3.644 -0.410 0.794 1.252 -0.993 0.533 RESID 518 (M): 1.993 0.222 1.140 -1.363 2.271 1.170 RESID 519 (L): 2.008 -0.349 1.051 0.820 -0.217 0.618 RESID 520 (E): -3.779 0.072 -1.633 -0.650 -0.809 0.313 RESID 521 (D): -0.680 0.042 0.075 -0.083 0.774 -0.514 RESID 522 (A): 3.161 -0.302 -1.832 0.143 0.577 0.232 RESID 523 (G): 1.519 ----- -2.000 -0.318 ----- 0.866 RESID 524 (H): -0.575 0.210 -0.204 0.989 -0.345 0.537 RESID 525 (Y): 1.234 -0.034 -0.600 -0.647 1.243 1.077 RESID 526 (A): -4.207 0.581 0.451 -0.653 1.569 -0.187 RESID 527 (L): -3.075 -0.259 1.017 -0.394 -0.920 0.116 RESID 528 (C): -3.691 0.119 -0.441 0.206 2.010 0.099 RESID 529 (T): 0.323 -0.166 -0.294 -0.154 0.329 0.686 RESID 530 (S): 0.352 0.056 0.544 -0.390 0.246 0.569 RESID 531 (G): 2.341 ----- -0.164 0.291 ----- 0.890 RESID 532 (G): 1.843 ----- -1.293 1.319 ----- -0.724 RESID 533 (Q): -5.033 0.392 -0.580 0.100 1.093 0.054 RESID 534 (A): -2.427 0.215 -0.145 -0.490 0.055 0.517 RESID 535 (L): -0.136 0.251 0.777 0.279 0.459 0.151 RESID 536 (A): -2.961 -0.133 -1.199 1.233 2.212 0.187 RESID 537 (E): -1.177 0.274 -0.266 -0.743 0.846 0.633 RESID 538 (L): -3.130 0.583 0.493 -0.604 1.085 1.315 RESID 539 (I): 2.674 0.014 -0.401 0.969 0.577 0.202 RESID 540 (V): -2.644 -0.418 -0.956 -0.578 -0.062 -0.741 RESID 541 (Q): 0.126 -0.129 0.443 0.807 -0.623 0.787 RESID 542 (E): 0.988 0.030 -0.973 0.811 1.044 0.100 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 88 Average Difference: 0.950 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 98 Average Difference: -0.082 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 92 Average Difference: 0.158 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 92 Average Difference: -0.037 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 85 Average Difference: -0.523 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 88 Average Difference: -0.136 +/- 0.584 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.613 0.043 RESID 451 (H): C 174.793 174.793 175.273 -0.480 RESID 451 (H): CA 55.947 55.947 55.799 0.148 RESID 451 (H): CB 29.903 29.903 29.994 -0.091 RESID 452 (M): N 123.193 123.193 125.427 -2.234 RESID 452 (M): C 173.991 173.991 174.054 -0.063 RESID 452 (M): CA 53.192 53.192 53.957 -0.765 RESID 452 (M): CB 31.977 31.977 32.232 -0.255 RESID 452 (M): H 8.342 8.342 8.308 0.034 RESID 453 (P): HA 4.293 4.293 4.530 -0.237 RESID 453 (P): C 175.733 175.733 176.092 -0.359 RESID 453 (P): CA 62.734 62.734 61.446 1.288 RESID 453 (P): CB 32.139 32.139 32.616 -0.477 RESID 454 (V): N 122.227 122.227 120.294 1.933 RESID 454 (V): HA 3.732 3.732 3.961 -0.229 RESID 454 (V): C 175.296 175.296 175.870 -0.574 RESID 454 (V): CA 63.126 63.126 62.047 1.079 RESID 454 (V): CB 32.085 32.085 31.021 1.064 RESID 454 (V): H 7.799 7.799 8.373 -0.574 RESID 455 (L): N 129.419 129.419 130.575 -1.156 RESID 455 (L): HA 4.435 4.435 4.608 -0.173 RESID 455 (L): C 176.294 176.294 175.093 1.201 RESID 455 (L): CA 52.797 52.797 54.097 -1.300 RESID 455 (L): CB 43.631 43.631 43.596 0.035 RESID 455 (L): H 8.571 8.571 8.063 0.508 RESID 456 (I): N 120.867 120.867 126.844 -5.977 RESID 456 (I): HA 4.229 4.229 4.461 -0.232 RESID 456 (I): C 176.619 176.619 176.701 -0.082 RESID 456 (I): CA 60.780 60.780 61.428 -0.648 RESID 456 (I): CB 36.796 36.796 37.047 -0.251 RESID 456 (I): H 8.507 8.507 8.613 -0.106 RESID 457 (T): N 120.915 120.915 120.928 -0.013 RESID 457 (T): HA 4.285 4.285 4.206 0.079 RESID 457 (T): C 175.963 175.963 175.206 0.757 RESID 457 (T): CA 62.753 62.753 62.768 -0.015 RESID 457 (T): CB 67.879 67.879 69.482 -1.603 RESID 457 (T): H 8.657 8.657 8.553 0.104 RESID 458 (R): N 122.699 122.699 123.271 -0.572 RESID 458 (R): HA 4.923 4.923 4.889 0.034 RESID 458 (R): C 173.213 173.213 173.804 -0.591 RESID 458 (R): CA 53.918 53.918 52.197 1.721 RESID 458 (R): CB 32.559 32.559 31.228 1.331 RESID 458 (R): H 7.552 7.552 7.689 -0.137 RESID 459 (P): HA 4.298 4.298 4.456 -0.158 RESID 459 (P): C 175.741 175.741 176.622 -0.881 RESID 459 (P): CA 62.575 62.575 62.518 0.057 RESID 459 (P): CB 32.551 32.551 32.373 0.178 RESID 460 (L): N 115.474 115.474 119.936 -4.462 RESID 460 (L): HA 4.563 4.563 4.600 -0.037 RESID 460 (L): C 176.142 176.142 178.069 -1.927 RESID 460 (L): CA 55.013 55.013 54.285 0.728 RESID 460 (L): CB 45.292 45.292 42.087 3.205 RESID 460 (L): H 6.157 6.157 8.285 -2.128 RESID 461 (E): N 120.613 120.613 119.882 0.731 RESID 461 (E): HA 4.795 4.795 4.327 0.468 RESID 461 (E): C 175.540 175.540 176.802 -1.262 RESID 461 (E): CA 54.657 54.657 56.344 -1.687 RESID 461 (E): CB 32.600 32.600 30.241 2.360 RESID 461 (E): H 8.387 8.387 8.802 -0.415 RESID 462 (D): N 122.579 122.579 119.126 3.453 RESID 462 (D): HA 5.031 5.031 4.652 0.379 RESID 462 (D): C 176.359 176.359 175.582 0.777 RESID 462 (D): CA 55.433 55.433 54.147 1.286 RESID 462 (D): CB 41.069 41.069 41.282 -0.213 RESID 462 (D): H 8.599 8.599 8.578 0.021 RESID 463 (Q): N 117.028 117.028 119.466 -2.438 RESID 463 (Q): HA 4.667 4.667 4.512 0.155 RESID 463 (Q): C 173.563 173.563 174.628 -1.065 RESID 463 (Q): CA 54.227 54.227 54.978 -0.751 RESID 463 (Q): CB 33.204 33.204 30.787 2.417 RESID 463 (Q): H 8.755 8.755 7.754 1.001 RESID 464 (L): N 127.581 127.581 118.461 9.120 RESID 464 (L): HA 5.307 5.307 5.153 0.154 RESID 464 (L): C 175.838 175.838 175.759 0.079 RESID 464 (L): CA 54.667 54.667 53.679 0.988 RESID 464 (L): CB 44.018 44.018 43.816 0.202 RESID 464 (L): H 8.415 8.415 8.236 0.179 RESID 465 (V): N 119.279 119.279 117.065 2.214 RESID 465 (V): HA 4.774 4.774 4.616 0.158 RESID 465 (V): C 173.711 173.711 174.189 -0.478 RESID 465 (V): CA 58.517 58.517 59.181 -0.664 RESID 465 (V): CB 36.110 36.110 35.648 0.462 RESID 465 (V): H 8.695 8.695 8.258 0.437 RESID 466 (M): N 119.214 119.214 117.907 1.307 RESID 466 (M): HA 5.247 5.247 4.988 0.259 RESID 466 (M): C 176.491 176.491 176.292 0.199 RESID 466 (M): CA 52.783 52.783 54.282 -1.498 RESID 466 (M): CB 33.609 33.609 35.143 -1.534 RESID 466 (M): H 8.073 8.073 8.141 -0.068 RESID 467 (V): N 119.566 119.566 120.533 -0.967 RESID 467 (V): HA 3.420 3.420 4.042 -0.622 RESID 467 (V): C 176.899 176.899 177.415 -0.516 RESID 467 (V): CA 64.475 64.475 63.896 0.579 RESID 467 (V): CB 32.180 32.180 31.345 0.835 RESID 467 (V): H 7.891 7.891 8.261 -0.370 RESID 468 (G): N 115.391 115.391 115.464 -0.073 RESID 468 (G): C 174.446 174.446 173.417 1.029 RESID 468 (G): CA 44.690 44.690 44.959 -0.269 RESID 468 (G): H 9.784 9.784 8.273 1.511 RESID 469 (Q): N 120.312 120.312 120.358 -0.046 RESID 469 (Q): HA 4.396 4.396 4.519 -0.123 RESID 469 (Q): C 174.534 174.534 174.837 -0.303 RESID 469 (Q): CA 55.882 55.882 54.328 1.554 RESID 469 (Q): CB 30.330 30.330 31.033 -0.703 RESID 469 (Q): H 7.948 7.948 7.569 0.379 RESID 470 (R): N 122.876 122.876 123.915 -1.039 RESID 470 (R): HA 4.559 4.559 4.909 -0.350 RESID 470 (R): C 175.944 175.944 175.459 0.485 RESID 470 (R): CA 55.425 55.425 55.602 -0.177 RESID 470 (R): CB 31.418 31.418 30.875 0.543 RESID 470 (R): H 8.133 8.133 8.415 -0.282 RESID 471 (V): N 126.868 126.868 123.039 3.829 RESID 471 (V): HA 4.125 4.125 4.245 -0.120 RESID 471 (V): C 173.258 173.258 173.893 -0.635 RESID 471 (V): CA 60.324 60.324 59.390 0.934 RESID 471 (V): CB 34.719 34.719 35.345 -0.626 RESID 471 (V): H 8.809 8.809 8.051 0.758 RESID 472 (E): N 126.535 126.535 127.272 -0.737 RESID 472 (E): HA 5.064 5.064 5.014 0.050 RESID 472 (E): C 175.149 175.149 174.979 0.170 RESID 472 (E): CA 54.581 54.581 53.993 0.588 RESID 472 (E): CB 32.264 32.264 32.398 -0.133 RESID 472 (E): H 8.650 8.650 8.294 0.356 RESID 473 (F): N 125.481 125.481 125.459 0.022 RESID 473 (F): HA 4.731 4.731 4.748 -0.017 RESID 473 (F): C 175.039 175.039 174.741 0.298 RESID 473 (F): CA 57.568 57.568 56.963 0.605 RESID 473 (F): CB 41.957 41.957 40.967 0.990 RESID 473 (F): H 9.269 9.269 9.086 0.183 RESID 474 (E): N 120.740 120.740 125.267 -4.527 RESID 474 (E): HA 5.345 5.345 4.733 0.612 RESID 474 (E): C 174.352 174.352 175.643 -1.291 RESID 474 (E): CA 54.701 54.701 54.852 -0.151 RESID 474 (E): CB 33.357 33.357 32.361 0.996 RESID 474 (E): H 8.464 8.464 9.048 -0.584 RESID 475 (C): N 121.489 121.489 124.461 -2.972 RESID 475 (C): HA 4.808 4.808 5.654 -0.846 RESID 475 (C): C 172.098 172.098 173.628 -1.530 RESID 475 (C): CA 56.609 56.609 55.690 0.919 RESID 475 (C): CB 30.959 30.959 30.046 0.913 RESID 475 (C): H 8.975 8.975 8.448 0.527 RESID 476 (E): N 123.429 123.429 125.177 -1.748 RESID 476 (E): HA 5.508 5.508 4.672 0.836 RESID 476 (E): C 175.188 175.188 175.058 0.130 RESID 476 (E): CA 55.034 55.034 55.517 -0.483 RESID 476 (E): CB 34.226 34.226 31.858 2.368 RESID 476 (E): H 8.550 8.550 8.232 0.318 RESID 477 (V): N 116.564 116.564 116.880 -0.316 RESID 477 (V): HA 5.411 5.411 5.257 0.154 RESID 477 (V): C 177.337 177.337 175.301 2.036 RESID 477 (V): CA 58.807 58.807 58.805 0.002 RESID 477 (V): CB 33.847 33.847 35.322 -1.475 RESID 477 (V): H 8.713 8.713 7.716 0.997 RESID 478 (S): N 111.232 111.232 114.175 -2.943 RESID 478 (S): HA 4.040 4.040 4.449 -0.409 RESID 478 (S): C 173.819 173.819 174.614 -0.795 RESID 478 (S): CA 61.120 61.120 59.156 1.964 RESID 478 (S): CB 63.537 63.537 63.671 -0.134 RESID 478 (S): H 8.756 8.756 8.157 0.599 RESID 479 (E): N 116.963 116.963 120.590 -3.627 RESID 479 (E): HA 4.846 4.846 4.482 0.364 RESID 479 (E): C 175.936 175.936 175.181 0.755 RESID 479 (E): CA 54.505 54.505 54.586 -0.081 RESID 479 (E): CB 33.938 33.938 32.021 1.917 RESID 479 (E): H 6.771 6.771 7.898 -1.127 RESID 480 (E): N 124.445 124.445 125.664 -1.219 RESID 480 (E): HA 4.402 4.402 4.349 0.053 RESID 480 (E): C 176.539 176.539 177.285 -0.746 RESID 480 (E): CA 57.860 57.860 56.130 1.730 RESID 480 (E): CB 30.072 30.072 29.056 1.016 RESID 480 (E): H 9.224 9.224 8.779 0.445 RESID 481 (G): C 174.358 174.358 174.346 0.012 RESID 481 (G): CA 45.799 45.799 45.656 0.143 RESID 482 (A): N 121.272 121.272 121.987 -0.715 RESID 482 (A): HA 4.369 4.369 4.390 -0.021 RESID 482 (A): C 177.182 177.182 178.148 -0.966 RESID 482 (A): CA 52.389 52.389 52.739 -0.350 RESID 482 (A): CB 20.558 20.558 19.623 0.935 RESID 482 (A): H 7.407 7.407 7.606 -0.199 RESID 483 (Q): N 121.348 121.348 122.960 -1.612 RESID 483 (Q): HA 4.434 4.434 4.304 0.130 RESID 483 (Q): C 175.702 175.702 174.901 0.801 RESID 483 (Q): CA 55.355 55.355 56.048 -0.693 RESID 483 (Q): CB 28.785 28.785 28.018 0.767 RESID 483 (Q): H 8.508 8.508 8.468 0.040 RESID 484 (V): N 118.367 118.367 118.044 0.323 RESID 484 (V): HA 4.907 4.907 4.283 0.624 RESID 484 (V): C 174.865 174.865 174.679 0.186 RESID 484 (V): CA 58.403 58.403 59.429 -1.026 RESID 484 (V): CB 34.477 34.477 34.320 0.157 RESID 484 (V): H 8.269 8.269 7.654 0.615 RESID 485 (K): N 119.929 119.929 123.753 -3.824 RESID 485 (K): HA 4.586 4.586 4.610 -0.024 RESID 485 (K): C 173.947 173.947 174.865 -0.918 RESID 485 (K): CA 54.986 54.986 54.927 0.059 RESID 485 (K): CB 36.634 36.634 35.719 0.914 RESID 485 (K): H 8.013 8.013 8.263 -0.250 RESID 486 (W): N 123.614 123.614 125.340 -1.726 RESID 486 (W): HA 5.602 5.602 4.760 0.842 RESID 486 (W): C 175.998 175.998 175.528 0.470 RESID 486 (W): CA 55.808 55.808 56.541 -0.733 RESID 486 (W): CB 32.003 32.003 30.805 1.198 RESID 486 (W): H 8.776 8.776 8.784 -0.008 RESID 487 (L): N 121.275 121.275 124.365 -3.090 RESID 487 (L): HA 5.181 5.181 5.323 -0.142 RESID 487 (L): C 175.805 175.805 175.264 0.541 RESID 487 (L): CA 53.541 53.541 54.158 -0.617 RESID 487 (L): CB 46.105 46.105 46.490 -0.385 RESID 487 (L): H 9.581 9.581 8.949 0.632 RESID 488 (K): N 119.146 119.146 122.454 -3.308 RESID 488 (K): HA 4.439 4.439 5.083 -0.644 RESID 488 (K): C 176.682 176.682 176.196 0.486 RESID 488 (K): CA 55.102 55.102 54.982 0.120 RESID 488 (K): CB 35.535 35.535 34.254 1.281 RESID 488 (K): H 8.681 8.681 9.205 -0.524 RESID 489 (D): N 130.284 130.284 128.502 1.782 RESID 489 (D): HA 4.361 4.361 4.366 -0.005 RESID 489 (D): C 176.145 176.145 176.271 -0.126 RESID 489 (D): CA 55.968 55.968 55.906 0.062 RESID 489 (D): CB 40.051 40.051 39.782 0.269 RESID 489 (D): H 9.860 9.860 9.427 0.433 RESID 490 (G): N 101.712 101.712 103.275 -1.563 RESID 490 (G): C 173.542 173.542 174.217 -0.675 RESID 490 (G): CA 45.240 45.240 45.012 0.228 RESID 490 (G): H 8.668 8.668 8.640 0.028 RESID 491 (V): N 123.365 123.365 123.868 -0.503 RESID 491 (V): HA 4.168 4.168 4.059 0.109 RESID 491 (V): C 175.179 175.179 175.082 0.097 RESID 491 (V): CA 61.629 61.629 62.192 -0.563 RESID 491 (V): CB 33.515 33.515 32.379 1.137 RESID 491 (V): H 7.917 7.917 7.781 0.136 RESID 492 (E): N 127.979 127.979 128.593 -0.614 RESID 492 (E): HA 4.395 4.395 4.636 -0.241 RESID 492 (E): C 176.695 176.695 176.371 0.324 RESID 492 (E): CA 57.585 57.585 55.922 1.663 RESID 492 (E): CB 29.870 29.870 30.636 -0.766 RESID 492 (E): H 8.759 8.759 8.786 -0.027 RESID 493 (L): N 127.568 127.568 129.220 -1.652 RESID 493 (L): HA 4.539 4.539 4.489 0.050 RESID 493 (L): C 176.807 176.807 176.483 0.324 RESID 493 (L): CA 54.305 54.305 53.813 0.492 RESID 493 (L): CB 41.768 41.768 41.123 0.645 RESID 493 (L): H 8.884 8.884 8.959 -0.075 RESID 494 (T): N 115.006 115.006 118.068 -3.062 RESID 494 (T): HA 4.462 4.462 4.266 0.196 RESID 494 (T): C 174.638 174.638 175.356 -0.718 RESID 494 (T): CA 61.263 61.263 62.196 -0.933 RESID 494 (T): CB 70.112 70.112 69.721 0.391 RESID 494 (T): H 8.315 8.315 8.488 -0.173 RESID 495 (R): N 121.376 121.376 125.752 -4.376 RESID 495 (R): HA 4.236 4.236 4.974 -0.738 RESID 495 (R): C 176.661 176.661 176.584 0.077 RESID 495 (R): CA 56.528 56.528 55.927 0.601 RESID 495 (R): CB 29.747 29.747 29.967 -0.220 RESID 495 (R): H 8.442 8.442 8.755 -0.313 RESID 496 (E): N 120.213 120.213 120.668 -0.455 RESID 496 (E): HA 4.300 4.300 4.283 0.017 RESID 496 (E): C 176.615 176.615 176.535 0.080 RESID 496 (E): CA 57.036 57.036 58.084 -1.048 RESID 496 (E): CB 30.369 30.369 30.718 -0.349 RESID 496 (E): H 8.230 8.230 8.203 0.027 RESID 497 (E): N 120.969 120.969 119.659 1.310 RESID 497 (E): HA 4.432 4.432 4.523 -0.091 RESID 497 (E): C 176.587 176.587 175.003 1.584 RESID 497 (E): CA 56.731 56.731 55.979 0.752 RESID 497 (E): CB 29.467 29.467 30.646 -1.179 RESID 497 (E): H 8.286 8.286 7.831 0.455 RESID 498 (T): N 114.281 114.281 115.961 -1.680 RESID 498 (T): HA 4.540 4.540 4.687 -0.147 RESID 498 (T): C 174.512 174.512 174.372 0.140 RESID 498 (T): CA 61.494 61.494 61.998 -0.504 RESID 498 (T): CB 70.298 70.298 70.468 -0.170 RESID 498 (T): H 8.192 8.192 8.270 -0.078 RESID 499 (F): N 119.424 119.424 123.501 -4.077 RESID 499 (F): HA 4.557 4.557 4.487 0.070 RESID 499 (F): C 176.196 176.196 176.357 -0.161 RESID 499 (F): CA 58.536 58.536 59.438 -0.902 RESID 499 (F): CB 38.497 38.497 39.524 -1.027 RESID 499 (F): H 8.191 8.191 8.808 -0.617 RESID 500 (K): N 120.866 120.866 118.693 2.173 RESID 500 (K): HA 4.011 4.011 4.253 -0.242 RESID 500 (K): C 175.712 175.712 175.208 0.504 RESID 500 (K): CA 57.773 57.773 57.417 0.356 RESID 500 (K): CB 33.363 33.363 33.937 -0.574 RESID 500 (K): H 7.848 7.848 7.734 0.114 RESID 501 (Y): N 114.937 114.937 116.643 -1.706 RESID 501 (Y): HA 5.313 5.313 5.118 0.195 RESID 501 (Y): C 175.113 175.113 175.580 -0.467 RESID 501 (Y): CA 55.044 55.044 57.696 -2.652 RESID 501 (Y): CB 41.727 41.727 38.626 3.101 RESID 501 (Y): H 7.214 7.214 7.580 -0.366 RESID 502 (R): N 119.116 119.116 123.331 -4.215 RESID 502 (R): HA 4.543 4.543 4.604 -0.061 RESID 502 (R): C 173.549 173.549 174.132 -0.583 RESID 502 (R): CA 54.462 54.462 54.090 0.372 RESID 502 (R): CB 32.980 32.980 32.399 0.581 RESID 502 (R): H 8.663 8.663 8.957 -0.294 RESID 503 (F): N 121.105 121.105 125.385 -4.280 RESID 503 (F): HA 5.281 5.281 5.431 -0.150 RESID 503 (F): C 176.268 176.268 176.332 -0.064 RESID 503 (F): CA 55.736 55.736 57.101 -1.365 RESID 503 (F): CB 41.345 41.345 40.098 1.247 RESID 503 (F): H 8.691 8.691 8.827 -0.136 RESID 504 (K): N 121.191 121.191 125.248 -4.057 RESID 504 (K): HA 4.892 4.892 4.746 0.146 RESID 504 (K): C 174.929 174.929 175.256 -0.327 RESID 504 (K): CA 55.269 55.269 54.943 0.326 RESID 504 (K): CB 36.405 36.405 35.028 1.377 RESID 504 (K): H 8.914 8.914 8.791 0.123 RESID 505 (K): N 126.575 126.575 126.674 -0.099 RESID 505 (K): HA 4.860 4.860 4.580 0.280 RESID 505 (K): C 174.542 174.542 175.579 -1.037 RESID 505 (K): CA 55.484 55.484 55.778 -0.294 RESID 505 (K): CB 34.831 34.831 33.720 1.111 RESID 505 (K): H 8.822 8.822 8.829 -0.007 RESID 506 (D): N 125.932 125.932 129.560 -3.628 RESID 506 (D): HA 4.814 4.814 4.901 -0.087 RESID 506 (D): C 176.075 176.075 176.208 -0.133 RESID 506 (D): CA 52.597 52.597 53.646 -1.049 RESID 506 (D): CB 41.813 41.813 42.001 -0.188 RESID 506 (D): H 8.911 8.911 8.687 0.224 RESID 507 (G): N 114.443 114.443 112.629 1.814 RESID 507 (G): C 175.318 175.318 175.195 0.123 RESID 507 (G): CA 47.542 47.542 46.848 0.694 RESID 507 (G): H 8.989 8.989 8.694 0.295 RESID 508 (Q): N 128.587 128.587 123.668 4.919 RESID 508 (Q): HA 4.546 4.546 4.580 -0.034 RESID 508 (Q): C 174.087 174.087 176.596 -2.509 RESID 508 (Q): CA 57.107 57.107 56.067 1.040 RESID 508 (Q): CB 30.198 30.198 30.132 0.066 RESID 508 (Q): H 9.426 9.426 8.216 1.210 RESID 509 (R): N 120.282 120.282 118.911 1.371 RESID 509 (R): HA 4.971 4.971 4.943 0.028 RESID 509 (R): C 174.531 174.531 174.927 -0.396 RESID 509 (R): CA 56.149 56.149 54.800 1.349 RESID 509 (R): CB 31.984 31.984 32.936 -0.952 RESID 509 (R): H 8.185 8.185 7.951 0.234 RESID 510 (H): N 122.738 122.738 119.643 3.095 RESID 510 (H): HA 5.128 5.128 5.773 -0.645 RESID 510 (H): C 174.763 174.763 175.089 -0.326 RESID 510 (H): CA 56.499 56.499 54.467 2.032 RESID 510 (H): CB 35.219 35.219 33.577 1.642 RESID 510 (H): H 8.766 8.766 9.140 -0.374 RESID 511 (H): N 118.975 118.975 121.774 -2.799 RESID 511 (H): HA 6.074 6.074 5.431 0.643 RESID 511 (H): C 173.805 173.805 174.082 -0.277 RESID 511 (H): CA 53.886 53.886 54.825 -0.939 RESID 511 (H): CB 33.159 33.159 32.361 0.798 RESID 511 (H): H 9.314 9.314 9.571 -0.257 RESID 512 (L): N 125.887 125.887 127.380 -1.493 RESID 512 (L): HA 4.382 4.382 4.456 -0.074 RESID 512 (L): C 174.018 174.018 174.601 -0.583 RESID 512 (L): CA 54.038 54.038 53.450 0.588 RESID 512 (L): CB 42.246 42.246 42.706 -0.460 RESID 512 (L): H 8.403 8.403 8.892 -0.489 RESID 513 (I): N 127.359 127.359 129.208 -1.849 RESID 513 (I): HA 4.953 4.953 4.880 0.073 RESID 513 (I): C 175.456 175.456 174.949 0.507 RESID 513 (I): CA 59.184 59.184 59.756 -0.572 RESID 513 (I): CB 40.899 40.899 39.934 0.966 RESID 513 (I): H 8.885 8.885 9.007 -0.122 RESID 514 (I): N 126.969 126.969 129.221 -2.252 RESID 514 (I): HA 4.391 4.391 4.765 -0.374 RESID 514 (I): C 175.544 175.544 175.618 -0.074 RESID 514 (I): CA 60.181 60.181 60.388 -0.207 RESID 514 (I): CB 39.580 39.580 38.120 1.460 RESID 514 (I): H 8.929 8.929 9.025 -0.096 RESID 515 (N): N 124.537 124.537 125.993 -1.456 RESID 515 (N): HA 4.187 4.187 4.500 -0.313 RESID 515 (N): C 174.955 174.955 175.128 -0.173 RESID 515 (N): CA 57.082 57.082 55.402 1.680 RESID 515 (N): CB 38.847 38.847 38.939 -0.092 RESID 515 (N): H 8.112 8.112 8.730 -0.618 RESID 516 (E): N 117.395 117.395 119.611 -2.216 RESID 516 (E): HA 3.780 3.780 4.479 -0.699 RESID 516 (E): C 173.992 173.992 174.585 -0.593 RESID 516 (E): CA 55.067 55.067 55.061 0.006 RESID 516 (E): CB 31.592 31.592 30.521 1.071 RESID 516 (E): H 8.156 8.156 7.851 0.305 RESID 517 (A): N 125.988 125.988 129.506 -3.518 RESID 517 (A): HA 4.145 4.145 4.585 -0.440 RESID 517 (A): C 177.314 177.314 176.046 1.268 RESID 517 (A): CA 53.495 53.495 51.449 2.046 RESID 517 (A): CB 18.842 18.842 19.950 -1.108 RESID 517 (A): H 8.703 8.703 8.666 0.037 RESID 518 (M): N 123.199 123.199 121.692 1.507 RESID 518 (M): HA 4.845 4.845 4.750 0.095 RESID 518 (M): C 177.647 177.647 176.875 0.772 RESID 518 (M): CA 53.070 53.070 52.553 0.517 RESID 518 (M): CB 35.877 35.877 34.042 1.835 RESID 518 (M): H 9.802 9.802 8.723 1.079 RESID 519 (L): N 123.266 123.266 122.687 0.579 RESID 519 (L): HA 3.822 3.822 4.078 -0.256 RESID 519 (L): C 180.760 180.760 179.000 1.760 RESID 519 (L): CA 59.358 59.358 58.591 0.767 RESID 519 (L): CB 40.910 40.910 40.799 0.111 RESID 519 (L): H 9.097 9.097 8.527 0.570 RESID 520 (E): N 115.379 115.379 116.371 -0.992 RESID 520 (E): HA 4.243 4.243 4.200 0.043 RESID 520 (E): C 176.447 176.447 177.008 -0.561 RESID 520 (E): CA 58.255 58.255 57.570 0.685 RESID 520 (E): CB 28.497 28.497 29.248 -0.751 RESID 520 (E): H 9.071 9.071 8.323 0.748 RESID 521 (D): N 117.057 117.057 119.306 -2.249 RESID 521 (D): HA 4.650 4.650 4.552 0.098 RESID 521 (D): C 176.747 176.747 177.771 -1.024 RESID 521 (D): CA 55.790 55.790 56.204 -0.414 RESID 521 (D): CB 40.882 40.882 41.272 -0.390 RESID 521 (D): H 8.089 8.089 7.353 0.736 RESID 522 (A): N 123.576 123.576 121.862 1.714 RESID 522 (A): HA 4.138 4.138 4.283 -0.145 RESID 522 (A): C 176.493 176.493 177.681 -1.188 RESID 522 (A): CA 53.668 53.668 54.011 -0.343 RESID 522 (A): CB 19.822 19.822 19.098 0.724 RESID 522 (A): H 7.560 7.560 7.383 0.177 RESID 523 (G): N 107.939 107.939 107.057 0.882 RESID 523 (G): C 171.581 171.581 173.135 -1.554 RESID 523 (G): CA 44.966 44.966 45.138 -0.172 RESID 523 (G): H 8.486 8.486 7.887 0.599 RESID 524 (H): N 119.624 119.624 119.469 0.155 RESID 524 (H): HA 5.284 5.284 4.883 0.401 RESID 524 (H): C 174.529 174.529 174.592 -0.063 RESID 524 (H): CA 55.966 55.966 55.177 0.789 RESID 524 (H): CB 29.911 29.911 30.412 -0.501 RESID 524 (H): H 9.138 9.138 8.899 0.239 RESID 525 (Y): N 127.402 127.402 125.645 1.757 RESID 525 (Y): HA 5.188 5.188 5.164 0.024 RESID 525 (Y): C 173.765 173.765 174.730 -0.965 RESID 525 (Y): CA 57.235 57.235 56.860 0.375 RESID 525 (Y): CB 40.847 40.847 39.000 1.847 RESID 525 (Y): H 9.571 9.571 8.059 1.512 RESID 526 (A): N 121.895 121.895 126.117 -4.222 RESID 526 (A): HA 5.595 5.595 5.109 0.486 RESID 526 (A): C 175.256 175.256 174.901 0.355 RESID 526 (A): CA 49.674 49.674 50.228 -0.554 RESID 526 (A): CB 24.106 24.106 22.259 1.847 RESID 526 (A): H 9.096 9.096 9.443 -0.347 RESID 527 (L): N 121.830 121.830 124.872 -3.042 RESID 527 (L): HA 4.566 4.566 4.576 -0.010 RESID 527 (L): C 175.945 175.945 175.101 0.844 RESID 527 (L): CA 52.867 52.867 53.471 -0.604 RESID 527 (L): CB 42.946 42.946 43.392 -0.446 RESID 527 (L): H 8.164 8.164 8.382 -0.218 RESID 528 (C): N 122.905 122.905 127.199 -4.294 RESID 528 (C): HA 4.983 4.983 4.800 0.183 RESID 528 (C): C 174.337 174.337 174.742 -0.405 RESID 528 (C): CA 57.228 57.228 58.095 -0.867 RESID 528 (C): CB 29.887 29.887 27.712 2.175 RESID 528 (C): H 8.974 8.974 8.960 0.014 RESID 529 (T): N 116.293 116.293 115.870 0.423 RESID 529 (T): HA 4.693 4.693 4.778 -0.085 RESID 529 (T): C 175.292 175.292 175.653 -0.361 RESID 529 (T): CA 59.531 59.531 59.747 -0.216 RESID 529 (T): CB 71.282 71.282 70.817 0.465 RESID 529 (T): H 8.660 8.660 8.000 0.660 RESID 530 (S): N 115.090 115.090 115.299 -0.209 RESID 530 (S): HA 4.255 4.255 4.128 0.127 RESID 530 (S): C 175.719 175.719 175.012 0.707 RESID 530 (S): CA 59.970 59.970 60.002 -0.032 RESID 530 (S): CB 62.914 62.914 62.792 0.122 RESID 530 (S): H 9.373 9.373 8.816 0.557 RESID 531 (G): N 108.629 108.629 106.347 2.282 RESID 531 (G): C 173.708 173.708 174.021 -0.313 RESID 531 (G): CA 45.032 45.032 44.593 0.439 RESID 531 (G): H 8.145 8.145 7.240 0.905 RESID 532 (G): N 109.085 109.085 107.227 1.858 RESID 532 (G): C 170.571 170.571 172.273 -1.702 RESID 532 (G): CA 45.443 45.443 44.069 1.374 RESID 532 (G): H 7.518 7.518 8.184 -0.666 RESID 533 (Q): N 116.769 116.769 121.269 -4.500 RESID 533 (Q): HA 5.329 5.329 5.176 0.153 RESID 533 (Q): C 174.087 174.087 174.606 -0.519 RESID 533 (Q): CA 54.453 54.453 54.154 0.299 RESID 533 (Q): CB 32.474 32.474 32.019 0.455 RESID 533 (Q): H 8.302 8.302 8.260 0.042 RESID 534 (A): N 126.978 126.978 129.160 -2.182 RESID 534 (A): HA 4.845 4.845 4.620 0.225 RESID 534 (A): C 174.509 174.509 174.506 0.003 RESID 534 (A): CA 50.792 50.792 51.852 -1.060 RESID 534 (A): CB 22.023 22.023 21.693 0.330 RESID 534 (A): H 8.863 8.863 8.649 0.214 RESID 535 (L): N 122.725 122.725 125.041 -2.316 RESID 535 (L): HA 5.386 5.386 5.213 0.173 RESID 535 (L): C 176.477 176.477 175.514 0.963 RESID 535 (L): CA 54.253 54.253 53.935 0.318 RESID 535 (L): CB 46.315 46.315 44.639 1.676 RESID 535 (L): H 8.438 8.438 8.471 -0.033 RESID 536 (A): N 125.405 125.405 128.655 -3.250 RESID 536 (A): HA 4.740 4.740 4.820 -0.080 RESID 536 (A): C 174.310 174.310 175.193 -0.883 RESID 536 (A): CA 51.928 51.928 50.910 1.018 RESID 536 (A): CB 24.477 24.477 22.756 1.721 RESID 536 (A): H 9.336 9.336 9.164 0.172 RESID 537 (E): N 121.895 121.895 119.643 2.252 RESID 537 (E): HA 4.919 4.919 4.674 0.245 RESID 537 (E): C 174.790 174.790 174.875 -0.085 RESID 537 (E): CA 54.758 54.758 55.777 -1.019 RESID 537 (E): CB 32.505 32.505 32.609 -0.104 RESID 537 (E): H 9.296 9.296 8.864 0.432 RESID 538 (L): N 125.064 125.064 127.274 -2.210 RESID 538 (L): HA 5.365 5.365 4.839 0.526 RESID 538 (L): C 175.931 175.931 175.485 0.446 RESID 538 (L): CA 53.389 53.389 54.011 -0.622 RESID 538 (L): CB 45.315 45.315 44.603 0.712 RESID 538 (L): H 9.274 9.274 7.933 1.341 RESID 539 (I): N 130.885 130.885 127.579 3.306 RESID 539 (I): HA 4.282 4.282 4.237 0.045 RESID 539 (I): C 173.958 173.958 174.585 -0.627 RESID 539 (I): CA 61.171 61.171 59.833 1.338 RESID 539 (I): CB 39.901 39.901 39.476 0.425 RESID 539 (I): H 8.867 8.867 8.639 0.228 RESID 540 (V): N 125.478 125.478 128.356 -2.878 RESID 540 (V): HA 4.770 4.770 4.812 -0.042 RESID 540 (V): C 174.948 174.948 175.962 -1.014 RESID 540 (V): CA 60.316 60.316 61.608 -1.292 RESID 540 (V): CB 33.691 33.691 32.915 0.776 RESID 540 (V): H 7.880 7.880 8.625 -0.745 RESID 541 (Q): N 126.082 126.082 127.038 -0.956 RESID 541 (Q): HA 4.618 4.618 4.725 -0.107 RESID 541 (Q): C 174.952 174.952 174.648 0.304 RESID 541 (Q): CA 54.372 54.372 53.474 0.898 RESID 541 (Q): CB 31.571 31.571 32.147 -0.576 RESID 541 (Q): H 9.066 9.066 8.424 0.642 RESID 542 (E): N 122.178 122.178 121.708 0.470 RESID 542 (E): HA 4.312 4.312 4.472 -0.160 RESID 542 (E): C 175.419 175.419 175.499 -0.080 RESID 542 (E): CA 57.108 57.108 55.565 1.543 RESID 542 (E): CB 31.266 31.266 30.913 0.353 RESID 542 (E): H 8.742 8.742 8.529 0.213 N HA C CA CB H RESID 452 (M): -2.234 ----- -0.063 -0.765 -0.255 0.034 RESID 453 (P): ----- -0.237 -0.359 1.288 -0.477 ----- RESID 454 (V): 1.933 -0.229 -0.574 1.079 1.064 -0.574 RESID 455 (L): -1.156 -0.173 1.201 -1.300 0.035 0.508 RESID 456 (I): -5.977 -0.232 -0.082 -0.648 -0.251 -0.106 RESID 457 (T): -0.013 0.079 0.757 -0.015 -1.603 0.104 RESID 458 (R): -0.572 0.034 -0.591 1.721 1.331 -0.137 RESID 459 (P): ----- -0.158 -0.881 0.057 0.178 ----- RESID 460 (L): -4.462 -0.037 -1.927 0.728 3.205 -2.128 RESID 461 (E): 0.731 0.468 -1.262 -1.687 2.360 -0.415 RESID 462 (D): 3.453 0.379 0.777 1.286 -0.213 0.021 RESID 463 (Q): -2.438 0.155 -1.065 -0.751 2.417 1.001 RESID 464 (L): 9.120 0.154 0.079 0.988 0.202 0.179 RESID 465 (V): 2.214 0.158 -0.478 -0.664 0.462 0.437 RESID 466 (M): 1.307 0.259 0.199 -1.498 -1.534 -0.068 RESID 467 (V): -0.967 -0.622 -0.516 0.579 0.835 -0.370 RESID 468 (G): -0.073 ----- 1.029 -0.269 ----- 1.511 RESID 469 (Q): -0.046 -0.123 -0.303 1.554 -0.703 0.379 RESID 470 (R): -1.039 -0.350 0.485 -0.177 0.543 -0.282 RESID 471 (V): 3.829 -0.120 -0.635 0.934 -0.626 0.758 RESID 472 (E): -0.737 0.050 0.170 0.588 -0.133 0.356 RESID 473 (F): 0.022 -0.017 0.298 0.605 0.990 0.183 RESID 474 (E): -4.527 0.612 -1.291 -0.151 0.996 -0.584 RESID 475 (C): -2.972 -0.846 -1.530 0.919 0.913 0.527 RESID 476 (E): -1.748 0.836 0.130 -0.483 2.368 0.318 RESID 477 (V): -0.316 0.154 2.036 0.002 -1.475 0.997 RESID 478 (S): -2.943 -0.409 -0.795 1.964 -0.134 0.599 RESID 479 (E): -3.627 0.364 0.755 -0.081 1.917 -1.127 RESID 480 (E): -1.219 0.053 -0.746 1.730 1.016 0.445 RESID 481 (G): ----- ----- 0.012 0.143 ----- ----- RESID 482 (A): -0.715 -0.021 -0.966 -0.350 0.935 -0.199 RESID 483 (Q): -1.612 0.130 0.801 -0.693 0.767 0.040 RESID 484 (V): 0.323 0.624 0.186 -1.026 0.157 0.615 RESID 485 (K): -3.824 -0.024 -0.918 0.059 0.914 -0.250 RESID 486 (W): -1.726 0.842 0.470 -0.733 1.198 -0.008 RESID 487 (L): -3.090 -0.142 0.541 -0.617 -0.385 0.632 RESID 488 (K): -3.308 -0.644 0.486 0.120 1.281 -0.524 RESID 489 (D): 1.782 -0.005 -0.126 0.062 0.269 0.433 RESID 490 (G): -1.563 ----- -0.675 0.228 ----- 0.028 RESID 491 (V): -0.503 0.109 0.097 -0.563 1.137 0.136 RESID 492 (E): -0.614 -0.241 0.324 1.663 -0.766 -0.027 RESID 493 (L): -1.652 0.050 0.324 0.492 0.645 -0.075 RESID 494 (T): -3.062 0.196 -0.718 -0.933 0.391 -0.173 RESID 495 (R): -4.376 -0.738 0.077 0.601 -0.220 -0.313 RESID 496 (E): -0.455 0.017 0.080 -1.048 -0.349 0.027 RESID 497 (E): 1.310 -0.091 1.584 0.752 -1.179 0.455 RESID 498 (T): -1.680 -0.147 0.140 -0.504 -0.170 -0.078 RESID 499 (F): -4.077 0.070 -0.161 -0.902 -1.027 -0.617 RESID 500 (K): 2.173 -0.242 0.504 0.356 -0.574 0.114 RESID 501 (Y): -1.706 0.195 -0.467 -2.652 3.101 -0.366 RESID 502 (R): -4.215 -0.061 -0.583 0.372 0.581 -0.294 RESID 503 (F): -4.280 -0.150 -0.064 -1.365 1.247 -0.136 RESID 504 (K): -4.057 0.146 -0.327 0.326 1.377 0.123 RESID 505 (K): -0.099 0.280 -1.037 -0.294 1.111 -0.007 RESID 506 (D): -3.628 -0.087 -0.133 -1.049 -0.188 0.224 RESID 507 (G): 1.814 ----- 0.123 0.694 ----- 0.295 RESID 508 (Q): 4.919 -0.034 -2.509 1.040 0.066 1.210 RESID 509 (R): 1.371 0.028 -0.396 1.349 -0.952 0.234 RESID 510 (H): 3.095 -0.645 -0.326 2.032 1.642 -0.374 RESID 511 (H): -2.799 0.643 -0.277 -0.939 0.798 -0.257 RESID 512 (L): -1.493 -0.074 -0.583 0.588 -0.460 -0.489 RESID 513 (I): -1.849 0.073 0.507 -0.572 0.966 -0.122 RESID 514 (I): -2.252 -0.374 -0.074 -0.207 1.460 -0.096 RESID 515 (N): -1.456 -0.313 -0.173 1.680 -0.092 -0.618 RESID 516 (E): -2.216 -0.699 -0.593 0.006 1.071 0.305 RESID 517 (A): -3.518 -0.440 1.268 2.046 -1.108 0.037 RESID 518 (M): 1.507 0.095 0.772 0.517 1.835 1.079 RESID 519 (L): 0.579 -0.256 1.760 0.767 0.111 0.570 RESID 520 (E): -0.992 0.043 -0.561 0.685 -0.751 0.748 RESID 521 (D): -2.249 0.098 -1.024 -0.414 -0.390 0.736 RESID 522 (A): 1.714 -0.145 -1.188 -0.343 0.724 0.177 RESID 523 (G): 0.882 ----- -1.554 -0.172 ----- 0.599 RESID 524 (H): 0.155 0.401 -0.063 0.789 -0.501 0.239 RESID 525 (Y): 1.757 0.024 -0.965 0.375 1.847 1.512 RESID 526 (A): -4.222 0.486 0.355 -0.554 1.847 -0.347 RESID 527 (L): -3.042 -0.010 0.844 -0.604 -0.446 -0.218 RESID 528 (C): -4.294 0.183 -0.405 -0.867 2.175 0.014 RESID 529 (T): 0.423 -0.085 -0.361 -0.216 0.465 0.660 RESID 530 (S): -0.209 0.127 0.707 -0.032 0.122 0.557 RESID 531 (G): 2.282 ----- -0.313 0.439 ----- 0.905 RESID 532 (G): 1.858 ----- -1.702 1.374 ----- -0.666 RESID 533 (Q): -4.500 0.153 -0.519 0.299 0.455 0.042 RESID 534 (A): -2.182 0.225 0.003 -1.060 0.330 0.214 RESID 535 (L): -2.316 0.173 0.963 0.318 1.676 -0.033 RESID 536 (A): -3.250 -0.080 -0.883 1.018 1.721 0.172 RESID 537 (E): 2.252 0.245 -0.085 -1.019 -0.104 0.432 RESID 538 (L): -2.210 0.526 0.446 -0.622 0.712 1.341 RESID 539 (I): 3.306 0.045 -0.627 1.338 0.425 0.228 RESID 540 (V): -2.878 -0.042 -1.014 -1.292 0.776 -0.745 RESID 541 (Q): -0.956 -0.107 0.304 0.898 -0.576 0.642 RESID 542 (E): 0.470 -0.160 -0.080 1.543 0.353 0.213 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 88 Average Difference: 0.905 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 98 Average Difference: -0.059 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 92 Average Difference: 0.157 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 92 Average Difference: -0.120 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 85 Average Difference: -0.468 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 88 Average Difference: -0.131 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.690 -0.034 RESID 451 (H): C 174.793 174.793 174.772 0.021 RESID 451 (H): CA 55.947 55.947 56.126 -0.179 RESID 451 (H): CB 29.903 29.903 30.361 -0.458 RESID 452 (M): N 123.193 123.193 123.287 -0.094 RESID 452 (M): C 173.991 173.991 173.718 0.273 RESID 452 (M): CA 53.192 53.192 52.855 0.337 RESID 452 (M): CB 31.977 31.977 33.495 -1.518 RESID 452 (M): H 8.342 8.342 8.081 0.261 RESID 453 (P): HA 4.293 4.293 4.458 -0.165 RESID 453 (P): C 175.733 175.733 175.931 -0.198 RESID 453 (P): CA 62.734 62.734 62.227 0.507 RESID 453 (P): CB 32.139 32.139 32.274 -0.135 RESID 454 (V): N 122.227 122.227 123.451 -1.224 RESID 454 (V): HA 3.732 3.732 3.886 -0.154 RESID 454 (V): C 175.296 175.296 175.470 -0.174 RESID 454 (V): CA 63.126 63.126 62.784 0.342 RESID 454 (V): CB 32.085 32.085 31.561 0.523 RESID 454 (V): H 7.799 7.799 8.327 -0.528 RESID 455 (L): N 129.419 129.419 129.218 0.201 RESID 455 (L): HA 4.435 4.435 4.659 -0.224 RESID 455 (L): C 176.294 176.294 175.243 1.051 RESID 455 (L): CA 52.797 52.797 53.879 -1.082 RESID 455 (L): CB 43.631 43.631 45.039 -1.408 RESID 455 (L): H 8.571 8.571 8.178 0.393 RESID 456 (I): N 120.867 120.867 122.967 -2.100 RESID 456 (I): HA 4.229 4.229 4.497 -0.268 RESID 456 (I): C 176.619 176.619 176.390 0.229 RESID 456 (I): CA 60.780 60.780 61.103 -0.323 RESID 456 (I): CB 36.796 36.796 36.913 -0.117 RESID 456 (I): H 8.507 8.507 8.410 0.097 RESID 457 (T): N 120.915 120.915 119.482 1.433 RESID 457 (T): HA 4.285 4.285 4.180 0.105 RESID 457 (T): C 175.963 175.963 175.409 0.554 RESID 457 (T): CA 62.753 62.753 63.445 -0.692 RESID 457 (T): CB 67.879 67.879 69.452 -1.573 RESID 457 (T): H 8.657 8.657 8.240 0.417 RESID 458 (R): N 122.699 122.699 123.458 -0.759 RESID 458 (R): HA 4.923 4.923 4.921 0.002 RESID 458 (R): C 173.213 173.213 173.726 -0.513 RESID 458 (R): CA 53.918 53.918 52.331 1.587 RESID 458 (R): CB 32.559 32.559 30.912 1.647 RESID 458 (R): H 7.552 7.552 7.653 -0.101 RESID 459 (P): HA 4.298 4.298 4.433 -0.135 RESID 459 (P): C 175.741 175.741 176.180 -0.439 RESID 459 (P): CA 62.575 62.575 62.353 0.222 RESID 459 (P): CB 32.551 32.551 32.402 0.149 RESID 460 (L): N 115.474 115.474 120.195 -4.721 RESID 460 (L): HA 4.563 4.563 4.624 -0.061 RESID 460 (L): C 176.142 176.142 178.444 -2.302 RESID 460 (L): CA 55.013 55.013 54.391 0.622 RESID 460 (L): CB 45.292 45.292 42.100 3.192 RESID 460 (L): H 6.157 6.157 8.222 -2.065 RESID 461 (E): N 120.613 120.613 120.303 0.310 RESID 461 (E): HA 4.795 4.795 4.273 0.522 RESID 461 (E): C 175.540 175.540 176.862 -1.322 RESID 461 (E): CA 54.657 54.657 57.138 -2.481 RESID 461 (E): CB 32.600 32.600 30.990 1.610 RESID 461 (E): H 8.387 8.387 8.778 -0.391 RESID 462 (D): N 122.579 122.579 121.850 0.729 RESID 462 (D): HA 5.031 5.031 4.675 0.356 RESID 462 (D): C 176.359 176.359 175.514 0.845 RESID 462 (D): CA 55.433 55.433 54.704 0.729 RESID 462 (D): CB 41.069 41.069 40.633 0.436 RESID 462 (D): H 8.599 8.599 8.736 -0.137 RESID 463 (Q): N 117.028 117.028 117.610 -0.582 RESID 463 (Q): HA 4.667 4.667 4.463 0.204 RESID 463 (Q): C 173.563 173.563 174.166 -0.603 RESID 463 (Q): CA 54.227 54.227 54.859 -0.632 RESID 463 (Q): CB 33.204 33.204 30.998 2.206 RESID 463 (Q): H 8.755 8.755 7.739 1.016 RESID 464 (L): N 127.581 127.581 120.038 7.543 RESID 464 (L): HA 5.307 5.307 4.850 0.457 RESID 464 (L): C 175.838 175.838 175.542 0.296 RESID 464 (L): CA 54.667 54.667 54.022 0.645 RESID 464 (L): CB 44.018 44.018 43.478 0.540 RESID 464 (L): H 8.415 8.415 8.197 0.218 RESID 465 (V): N 119.279 119.279 114.555 4.724 RESID 465 (V): HA 4.774 4.774 4.431 0.343 RESID 465 (V): C 173.711 173.711 175.042 -1.331 RESID 465 (V): CA 58.517 58.517 59.044 -0.527 RESID 465 (V): CB 36.110 36.110 34.636 1.474 RESID 465 (V): H 8.695 8.695 8.075 0.620 RESID 466 (M): N 119.214 119.214 118.314 0.900 RESID 466 (M): HA 5.247 5.247 4.945 0.302 RESID 466 (M): C 176.491 176.491 177.021 -0.530 RESID 466 (M): CA 52.783 52.783 54.899 -2.116 RESID 466 (M): CB 33.609 33.609 34.496 -0.887 RESID 466 (M): H 8.073 8.073 8.335 -0.262 RESID 467 (V): N 119.566 119.566 121.518 -1.952 RESID 467 (V): HA 3.420 3.420 3.978 -0.558 RESID 467 (V): C 176.899 176.899 177.824 -0.925 RESID 467 (V): CA 64.475 64.475 63.820 0.655 RESID 467 (V): CB 32.180 32.180 30.419 1.761 RESID 467 (V): H 7.891 7.891 7.931 -0.040 RESID 468 (G): N 115.391 115.391 116.640 -1.249 RESID 468 (G): C 174.446 174.446 173.470 0.976 RESID 468 (G): CA 44.690 44.690 44.956 -0.266 RESID 468 (G): H 9.784 9.784 8.887 0.897 RESID 469 (Q): N 120.312 120.312 120.929 -0.617 RESID 469 (Q): HA 4.396 4.396 4.442 -0.046 RESID 469 (Q): C 174.534 174.534 175.559 -1.025 RESID 469 (Q): CA 55.882 55.882 54.756 1.126 RESID 469 (Q): CB 30.330 30.330 30.536 -0.206 RESID 469 (Q): H 7.948 7.948 7.665 0.283 RESID 470 (R): N 122.876 122.876 125.243 -2.367 RESID 470 (R): HA 4.559 4.559 5.017 -0.458 RESID 470 (R): C 175.944 175.944 175.549 0.395 RESID 470 (R): CA 55.425 55.425 55.896 -0.471 RESID 470 (R): CB 31.418 31.418 31.148 0.270 RESID 470 (R): H 8.133 8.133 8.457 -0.324 RESID 471 (V): N 126.868 126.868 120.637 6.231 RESID 471 (V): HA 4.125 4.125 4.335 -0.210 RESID 471 (V): C 173.258 173.258 173.317 -0.059 RESID 471 (V): CA 60.324 60.324 60.330 -0.006 RESID 471 (V): CB 34.719 34.719 35.576 -0.857 RESID 471 (V): H 8.809 8.809 8.065 0.744 RESID 472 (E): N 126.535 126.535 126.968 -0.433 RESID 472 (E): HA 5.064 5.064 5.120 -0.056 RESID 472 (E): C 175.149 175.149 175.651 -0.502 RESID 472 (E): CA 54.581 54.581 54.950 -0.369 RESID 472 (E): CB 32.264 32.264 31.126 1.138 RESID 472 (E): H 8.650 8.650 8.366 0.284 RESID 473 (F): N 125.481 125.481 125.174 0.307 RESID 473 (F): HA 4.731 4.731 4.765 -0.034 RESID 473 (F): C 175.039 175.039 175.153 -0.114 RESID 473 (F): CA 57.568 57.568 57.104 0.464 RESID 473 (F): CB 41.957 41.957 40.787 1.170 RESID 473 (F): H 9.269 9.269 9.084 0.185 RESID 474 (E): N 120.740 120.740 125.171 -4.431 RESID 474 (E): HA 5.345 5.345 4.945 0.400 RESID 474 (E): C 174.352 174.352 175.894 -1.542 RESID 474 (E): CA 54.701 54.701 55.056 -0.354 RESID 474 (E): CB 33.357 33.357 31.448 1.909 RESID 474 (E): H 8.464 8.464 9.117 -0.653 RESID 475 (C): N 121.489 121.489 121.636 -0.147 RESID 475 (C): HA 4.808 4.808 5.707 -0.899 RESID 475 (C): C 172.098 172.098 173.750 -1.652 RESID 475 (C): CA 56.609 56.609 55.967 0.642 RESID 475 (C): CB 30.959 30.959 30.122 0.837 RESID 475 (C): H 8.975 8.975 8.678 0.297 RESID 476 (E): N 123.429 123.429 125.015 -1.586 RESID 476 (E): HA 5.508 5.508 4.971 0.537 RESID 476 (E): C 175.188 175.188 175.847 -0.659 RESID 476 (E): CA 55.034 55.034 54.970 0.064 RESID 476 (E): CB 34.226 34.226 32.435 1.791 RESID 476 (E): H 8.550 8.550 8.330 0.220 RESID 477 (V): N 116.564 116.564 118.619 -2.055 RESID 477 (V): HA 5.411 5.411 5.172 0.239 RESID 477 (V): C 177.337 177.337 175.911 1.426 RESID 477 (V): CA 58.807 58.807 58.328 0.479 RESID 477 (V): CB 33.847 33.847 34.495 -0.648 RESID 477 (V): H 8.713 8.713 8.237 0.476 RESID 478 (S): N 111.232 111.232 116.340 -5.108 RESID 478 (S): HA 4.040 4.040 4.181 -0.141 RESID 478 (S): C 173.819 173.819 174.378 -0.559 RESID 478 (S): CA 61.120 61.120 61.297 -0.177 RESID 478 (S): CB 63.537 63.537 63.589 -0.052 RESID 478 (S): H 8.756 8.756 8.384 0.372 RESID 479 (E): N 116.963 116.963 118.364 -1.401 RESID 479 (E): HA 4.846 4.846 4.455 0.391 RESID 479 (E): C 175.936 175.936 175.145 0.791 RESID 479 (E): CA 54.505 54.505 54.746 -0.241 RESID 479 (E): CB 33.938 33.938 32.053 1.885 RESID 479 (E): H 6.771 6.771 7.727 -0.956 RESID 480 (E): N 124.445 124.445 122.776 1.669 RESID 480 (E): HA 4.402 4.402 4.265 0.137 RESID 480 (E): C 176.539 176.539 177.042 -0.503 RESID 480 (E): CA 57.860 57.860 56.393 1.467 RESID 480 (E): CB 30.072 30.072 29.581 0.491 RESID 480 (E): H 9.224 9.224 8.596 0.628 RESID 481 (G): C 174.358 174.358 174.491 -0.133 RESID 481 (G): CA 45.799 45.799 45.579 0.220 RESID 482 (A): N 121.272 121.272 122.756 -1.484 RESID 482 (A): HA 4.369 4.369 4.163 0.206 RESID 482 (A): C 177.182 177.182 176.881 0.301 RESID 482 (A): CA 52.389 52.389 52.800 -0.411 RESID 482 (A): CB 20.558 20.558 19.640 0.918 RESID 482 (A): H 7.407 7.407 7.320 0.087 RESID 483 (Q): N 121.348 121.348 121.708 -0.360 RESID 483 (Q): HA 4.434 4.434 4.271 0.163 RESID 483 (Q): C 175.702 175.702 175.110 0.592 RESID 483 (Q): CA 55.355 55.355 56.129 -0.774 RESID 483 (Q): CB 28.785 28.785 29.542 -0.757 RESID 483 (Q): H 8.508 8.508 8.601 -0.093 RESID 484 (V): N 118.367 118.367 116.557 1.810 RESID 484 (V): HA 4.907 4.907 4.274 0.633 RESID 484 (V): C 174.865 174.865 174.550 0.315 RESID 484 (V): CA 58.403 58.403 59.702 -1.298 RESID 484 (V): CB 34.477 34.477 34.510 -0.033 RESID 484 (V): H 8.269 8.269 7.860 0.409 RESID 485 (K): N 119.929 119.929 123.020 -3.091 RESID 485 (K): HA 4.586 4.586 4.584 0.002 RESID 485 (K): C 173.947 173.947 174.897 -0.950 RESID 485 (K): CA 54.986 54.986 55.075 -0.089 RESID 485 (K): CB 36.634 36.634 34.728 1.906 RESID 485 (K): H 8.013 8.013 8.503 -0.490 RESID 486 (W): N 123.614 123.614 126.229 -2.615 RESID 486 (W): HA 5.602 5.602 4.662 0.940 RESID 486 (W): C 175.998 175.998 174.958 1.040 RESID 486 (W): CA 55.808 55.808 56.621 -0.813 RESID 486 (W): CB 32.003 32.003 30.984 1.019 RESID 486 (W): H 8.776 8.776 8.853 -0.077 RESID 487 (L): N 121.275 121.275 124.585 -3.310 RESID 487 (L): HA 5.181 5.181 5.609 -0.428 RESID 487 (L): C 175.805 175.805 175.486 0.319 RESID 487 (L): CA 53.541 53.541 53.285 0.256 RESID 487 (L): CB 46.105 46.105 46.462 -0.357 RESID 487 (L): H 9.581 9.581 8.359 1.222 RESID 488 (K): N 119.146 119.146 123.265 -4.119 RESID 488 (K): HA 4.439 4.439 5.081 -0.642 RESID 488 (K): C 176.682 176.682 176.578 0.104 RESID 488 (K): CA 55.102 55.102 54.968 0.134 RESID 488 (K): CB 35.535 35.535 34.002 1.533 RESID 488 (K): H 8.681 8.681 8.911 -0.230 RESID 489 (D): N 130.284 130.284 128.897 1.387 RESID 489 (D): HA 4.361 4.361 4.381 -0.020 RESID 489 (D): C 176.145 176.145 176.178 -0.033 RESID 489 (D): CA 55.968 55.968 55.926 0.042 RESID 489 (D): CB 40.051 40.051 39.720 0.331 RESID 489 (D): H 9.860 9.860 9.609 0.251 RESID 490 (G): N 101.712 101.712 103.566 -1.854 RESID 490 (G): C 173.542 173.542 173.943 -0.401 RESID 490 (G): CA 45.240 45.240 44.938 0.302 RESID 490 (G): H 8.668 8.668 8.565 0.103 RESID 491 (V): N 123.365 123.365 122.089 1.276 RESID 491 (V): HA 4.168 4.168 4.222 -0.054 RESID 491 (V): C 175.179 175.179 175.217 -0.038 RESID 491 (V): CA 61.629 61.629 61.283 0.346 RESID 491 (V): CB 33.515 33.515 33.136 0.379 RESID 491 (V): H 7.917 7.917 7.686 0.231 RESID 492 (E): N 127.979 127.979 127.489 0.490 RESID 492 (E): HA 4.395 4.395 4.454 -0.059 RESID 492 (E): C 176.695 176.695 176.360 0.335 RESID 492 (E): CA 57.585 57.585 56.884 0.701 RESID 492 (E): CB 29.870 29.870 29.746 0.124 RESID 492 (E): H 8.759 8.759 8.693 0.066 RESID 493 (L): N 127.568 127.568 128.660 -1.092 RESID 493 (L): HA 4.539 4.539 4.557 -0.018 RESID 493 (L): C 176.807 176.807 176.921 -0.114 RESID 493 (L): CA 54.305 54.305 54.155 0.150 RESID 493 (L): CB 41.768 41.768 41.870 -0.102 RESID 493 (L): H 8.884 8.884 8.898 -0.014 RESID 494 (T): N 115.006 115.006 119.512 -4.506 RESID 494 (T): HA 4.462 4.462 4.260 0.202 RESID 494 (T): C 174.638 174.638 174.990 -0.352 RESID 494 (T): CA 61.263 61.263 62.931 -1.668 RESID 494 (T): CB 70.112 70.112 69.696 0.416 RESID 494 (T): H 8.315 8.315 8.724 -0.409 RESID 495 (R): N 121.376 121.376 126.788 -5.412 RESID 495 (R): HA 4.236 4.236 4.876 -0.640 RESID 495 (R): C 176.661 176.661 177.299 -0.638 RESID 495 (R): CA 56.528 56.528 55.099 1.429 RESID 495 (R): CB 29.747 29.747 29.511 0.236 RESID 495 (R): H 8.442 8.442 8.473 -0.031 RESID 496 (E): N 120.213 120.213 121.948 -1.735 RESID 496 (E): HA 4.300 4.300 4.113 0.187 RESID 496 (E): C 176.615 176.615 176.788 -0.173 RESID 496 (E): CA 57.036 57.036 58.780 -1.744 RESID 496 (E): CB 30.369 30.369 29.981 0.388 RESID 496 (E): H 8.230 8.230 8.029 0.201 RESID 497 (E): N 120.969 120.969 117.474 3.495 RESID 497 (E): HA 4.432 4.432 4.513 -0.081 RESID 497 (E): C 176.587 176.587 174.735 1.852 RESID 497 (E): CA 56.731 56.731 56.079 0.652 RESID 497 (E): CB 29.467 29.467 30.784 -1.317 RESID 497 (E): H 8.286 8.286 7.849 0.437 RESID 498 (T): N 114.281 114.281 117.325 -3.044 RESID 498 (T): HA 4.540 4.540 4.485 0.055 RESID 498 (T): C 174.512 174.512 174.292 0.220 RESID 498 (T): CA 61.494 61.494 60.888 0.606 RESID 498 (T): CB 70.298 70.298 70.602 -0.304 RESID 498 (T): H 8.192 8.192 8.148 0.044 RESID 499 (F): N 119.424 119.424 123.548 -4.124 RESID 499 (F): HA 4.557 4.557 4.506 0.051 RESID 499 (F): C 176.196 176.196 176.508 -0.312 RESID 499 (F): CA 58.536 58.536 59.580 -1.044 RESID 499 (F): CB 38.497 38.497 39.611 -1.114 RESID 499 (F): H 8.191 8.191 8.567 -0.376 RESID 500 (K): N 120.866 120.866 118.430 2.436 RESID 500 (K): HA 4.011 4.011 4.161 -0.150 RESID 500 (K): C 175.712 175.712 175.588 0.124 RESID 500 (K): CA 57.773 57.773 58.519 -0.746 RESID 500 (K): CB 33.363 33.363 32.894 0.469 RESID 500 (K): H 7.848 7.848 8.102 -0.254 RESID 501 (Y): N 114.937 114.937 115.903 -0.966 RESID 501 (Y): HA 5.313 5.313 5.334 -0.021 RESID 501 (Y): C 175.113 175.113 175.893 -0.780 RESID 501 (Y): CA 55.044 55.044 55.780 -0.736 RESID 501 (Y): CB 41.727 41.727 39.542 2.185 RESID 501 (Y): H 7.214 7.214 7.152 0.062 RESID 502 (R): N 119.116 119.116 121.086 -1.970 RESID 502 (R): HA 4.543 4.543 4.661 -0.118 RESID 502 (R): C 173.549 173.549 174.383 -0.834 RESID 502 (R): CA 54.462 54.462 54.718 -0.256 RESID 502 (R): CB 32.980 32.980 33.388 -0.408 RESID 502 (R): H 8.663 8.663 8.922 -0.259 RESID 503 (F): N 121.105 121.105 123.928 -2.823 RESID 503 (F): HA 5.281 5.281 5.387 -0.106 RESID 503 (F): C 176.268 176.268 176.610 -0.342 RESID 503 (F): CA 55.736 55.736 57.480 -1.744 RESID 503 (F): CB 41.345 41.345 40.067 1.278 RESID 503 (F): H 8.691 8.691 8.828 -0.137 RESID 504 (K): N 121.191 121.191 124.751 -3.560 RESID 504 (K): HA 4.892 4.892 4.845 0.047 RESID 504 (K): C 174.929 174.929 175.132 -0.203 RESID 504 (K): CA 55.269 55.269 54.736 0.533 RESID 504 (K): CB 36.405 36.405 35.533 0.872 RESID 504 (K): H 8.914 8.914 9.149 -0.235 RESID 505 (K): N 126.575 126.575 123.758 2.817 RESID 505 (K): HA 4.860 4.860 4.443 0.417 RESID 505 (K): C 174.542 174.542 175.450 -0.908 RESID 505 (K): CA 55.484 55.484 55.295 0.189 RESID 505 (K): CB 34.831 34.831 34.461 0.370 RESID 505 (K): H 8.822 8.822 8.742 0.080 RESID 506 (D): N 125.932 125.932 127.706 -1.774 RESID 506 (D): HA 4.814 4.814 4.889 -0.075 RESID 506 (D): C 176.075 176.075 176.110 -0.035 RESID 506 (D): CA 52.597 52.597 53.430 -0.833 RESID 506 (D): CB 41.813 41.813 42.141 -0.328 RESID 506 (D): H 8.911 8.911 8.875 0.036 RESID 507 (G): N 114.443 114.443 112.991 1.452 RESID 507 (G): C 175.318 175.318 175.173 0.145 RESID 507 (G): CA 47.542 47.542 47.045 0.497 RESID 507 (G): H 8.989 8.989 8.558 0.431 RESID 508 (Q): N 128.587 128.587 123.872 4.715 RESID 508 (Q): HA 4.546 4.546 4.535 0.011 RESID 508 (Q): C 174.087 174.087 176.112 -2.025 RESID 508 (Q): CA 57.107 57.107 56.023 1.084 RESID 508 (Q): CB 30.198 30.198 29.877 0.321 RESID 508 (Q): H 9.426 9.426 8.217 1.209 RESID 509 (R): N 120.282 120.282 118.721 1.561 RESID 509 (R): HA 4.971 4.971 5.197 -0.226 RESID 509 (R): C 174.531 174.531 174.863 -0.332 RESID 509 (R): CA 56.149 56.149 54.373 1.776 RESID 509 (R): CB 31.984 31.984 32.753 -0.769 RESID 509 (R): H 8.185 8.185 7.923 0.262 RESID 510 (H): N 122.738 122.738 121.391 1.347 RESID 510 (H): HA 5.128 5.128 5.530 -0.402 RESID 510 (H): C 174.763 174.763 174.914 -0.151 RESID 510 (H): CA 56.499 56.499 54.467 2.032 RESID 510 (H): CB 35.219 35.219 33.347 1.872 RESID 510 (H): H 8.766 8.766 9.182 -0.416 RESID 511 (H): N 118.975 118.975 121.519 -2.544 RESID 511 (H): HA 6.074 6.074 5.230 0.844 RESID 511 (H): C 173.805 173.805 173.835 -0.030 RESID 511 (H): CA 53.886 53.886 55.093 -1.207 RESID 511 (H): CB 33.159 33.159 32.132 1.027 RESID 511 (H): H 9.314 9.314 9.485 -0.171 RESID 512 (L): N 125.887 125.887 127.953 -2.066 RESID 512 (L): HA 4.382 4.382 4.369 0.013 RESID 512 (L): C 174.018 174.018 174.482 -0.464 RESID 512 (L): CA 54.038 54.038 53.595 0.443 RESID 512 (L): CB 42.246 42.246 42.695 -0.449 RESID 512 (L): H 8.403 8.403 8.911 -0.508 RESID 513 (I): N 127.359 127.359 129.432 -2.073 RESID 513 (I): HA 4.953 4.953 4.596 0.357 RESID 513 (I): C 175.456 175.456 174.882 0.574 RESID 513 (I): CA 59.184 59.184 60.009 -0.825 RESID 513 (I): CB 40.899 40.899 39.287 1.612 RESID 513 (I): H 8.885 8.885 8.744 0.141 RESID 514 (I): N 126.969 126.969 129.554 -2.585 RESID 514 (I): HA 4.391 4.391 4.599 -0.208 RESID 514 (I): C 175.544 175.544 175.646 -0.102 RESID 514 (I): CA 60.181 60.181 61.167 -0.986 RESID 514 (I): CB 39.580 39.580 37.746 1.833 RESID 514 (I): H 8.929 8.929 8.798 0.131 RESID 515 (N): N 124.537 124.537 125.165 -0.628 RESID 515 (N): HA 4.187 4.187 4.669 -0.482 RESID 515 (N): C 174.955 174.955 175.652 -0.697 RESID 515 (N): CA 57.082 57.082 56.118 0.964 RESID 515 (N): CB 38.847 38.847 39.401 -0.554 RESID 515 (N): H 8.112 8.112 8.776 -0.664 RESID 516 (E): N 117.395 117.395 119.904 -2.509 RESID 516 (E): HA 3.780 3.780 4.489 -0.709 RESID 516 (E): C 173.992 173.992 174.412 -0.420 RESID 516 (E): CA 55.067 55.067 55.065 0.002 RESID 516 (E): CB 31.592 31.592 30.837 0.754 RESID 516 (E): H 8.156 8.156 7.694 0.462 RESID 517 (A): N 125.988 125.988 129.109 -3.121 RESID 517 (A): HA 4.145 4.145 4.653 -0.508 RESID 517 (A): C 177.314 177.314 176.274 1.040 RESID 517 (A): CA 53.495 53.495 51.577 1.918 RESID 517 (A): CB 18.842 18.842 19.971 -1.129 RESID 517 (A): H 8.703 8.703 8.698 0.005 RESID 518 (M): N 123.199 123.199 122.027 1.172 RESID 518 (M): HA 4.845 4.845 4.741 0.104 RESID 518 (M): C 177.647 177.647 176.945 0.702 RESID 518 (M): CA 53.070 53.070 52.624 0.446 RESID 518 (M): CB 35.877 35.877 33.864 2.013 RESID 518 (M): H 9.802 9.802 8.881 0.921 RESID 519 (L): N 123.266 123.266 122.596 0.670 RESID 519 (L): HA 3.822 3.822 4.073 -0.251 RESID 519 (L): C 180.760 180.760 179.508 1.252 RESID 519 (L): CA 59.358 59.358 58.631 0.727 RESID 519 (L): CB 40.910 40.910 40.577 0.333 RESID 519 (L): H 9.097 9.097 8.552 0.545 RESID 520 (E): N 115.379 115.379 118.240 -2.861 RESID 520 (E): HA 4.243 4.243 4.193 0.050 RESID 520 (E): C 176.447 176.447 177.852 -1.405 RESID 520 (E): CA 58.255 58.255 58.574 -0.319 RESID 520 (E): CB 28.497 28.497 29.249 -0.752 RESID 520 (E): H 9.071 9.071 8.646 0.425 RESID 521 (D): N 117.057 117.057 119.188 -2.131 RESID 521 (D): HA 4.650 4.650 4.612 0.038 RESID 521 (D): C 176.747 176.747 177.852 -1.105 RESID 521 (D): CA 55.790 55.790 56.762 -0.972 RESID 521 (D): CB 40.882 40.882 40.444 0.438 RESID 521 (D): H 8.089 8.089 7.399 0.690 RESID 522 (A): N 123.576 123.576 121.013 2.563 RESID 522 (A): HA 4.138 4.138 4.008 0.130 RESID 522 (A): C 176.493 176.493 177.459 -0.966 RESID 522 (A): CA 53.668 53.668 53.551 0.117 RESID 522 (A): CB 19.822 19.822 18.991 0.831 RESID 522 (A): H 7.560 7.560 7.362 0.198 RESID 523 (G): N 107.939 107.939 105.916 2.023 RESID 523 (G): C 171.581 171.581 173.440 -1.859 RESID 523 (G): CA 44.966 44.966 45.062 -0.096 RESID 523 (G): H 8.486 8.486 7.828 0.658 RESID 524 (H): N 119.624 119.624 119.535 0.089 RESID 524 (H): HA 5.284 5.284 4.813 0.471 RESID 524 (H): C 174.529 174.529 174.452 0.077 RESID 524 (H): CA 55.966 55.966 54.768 1.198 RESID 524 (H): CB 29.911 29.911 30.792 -0.881 RESID 524 (H): H 9.138 9.138 9.089 0.049 RESID 525 (Y): N 127.402 127.402 125.334 2.068 RESID 525 (Y): HA 5.188 5.188 5.191 -0.003 RESID 525 (Y): C 173.765 173.765 174.767 -1.002 RESID 525 (Y): CA 57.235 57.235 56.014 1.221 RESID 525 (Y): CB 40.847 40.847 38.763 2.084 RESID 525 (Y): H 9.571 9.571 8.358 1.213 RESID 526 (A): N 121.895 121.895 126.206 -4.311 RESID 526 (A): HA 5.595 5.595 5.063 0.532 RESID 526 (A): C 175.256 175.256 175.462 -0.206 RESID 526 (A): CA 49.674 49.674 50.483 -0.809 RESID 526 (A): CB 24.106 24.106 21.916 2.190 RESID 526 (A): H 9.096 9.096 8.972 0.124 RESID 527 (L): N 121.830 121.830 126.234 -4.404 RESID 527 (L): HA 4.566 4.566 4.550 0.016 RESID 527 (L): C 175.945 175.945 175.121 0.824 RESID 527 (L): CA 52.867 52.867 53.769 -0.902 RESID 527 (L): CB 42.946 42.946 43.683 -0.737 RESID 527 (L): H 8.164 8.164 8.466 -0.302 RESID 528 (C): N 122.905 122.905 127.918 -5.013 RESID 528 (C): HA 4.983 4.983 4.787 0.196 RESID 528 (C): C 174.337 174.337 174.173 0.164 RESID 528 (C): CA 57.228 57.228 58.093 -0.865 RESID 528 (C): CB 29.887 29.887 28.511 1.376 RESID 528 (C): H 8.974 8.974 8.971 0.003 RESID 529 (T): N 116.293 116.293 119.958 -3.665 RESID 529 (T): HA 4.693 4.693 4.695 -0.002 RESID 529 (T): C 175.292 175.292 176.479 -1.187 RESID 529 (T): CA 59.531 59.531 59.874 -0.343 RESID 529 (T): CB 71.282 71.282 70.429 0.853 RESID 529 (T): H 8.660 8.660 8.610 0.050 RESID 530 (S): N 115.090 115.090 116.749 -1.659 RESID 530 (S): HA 4.255 4.255 4.139 0.116 RESID 530 (S): C 175.719 175.719 174.884 0.835 RESID 530 (S): CA 59.970 59.970 59.962 0.008 RESID 530 (S): CB 62.914 62.914 62.618 0.296 RESID 530 (S): H 9.373 9.373 8.892 0.481 RESID 531 (G): N 108.629 108.629 106.982 1.647 RESID 531 (G): C 173.708 173.708 173.478 0.230 RESID 531 (G): CA 45.032 45.032 44.773 0.259 RESID 531 (G): H 8.145 8.145 7.417 0.728 RESID 532 (G): N 109.085 109.085 106.493 2.592 RESID 532 (G): C 170.571 170.571 172.488 -1.917 RESID 532 (G): CA 45.443 45.443 43.815 1.629 RESID 532 (G): H 7.518 7.518 7.871 -0.353 RESID 533 (Q): N 116.769 116.769 123.038 -6.269 RESID 533 (Q): HA 5.329 5.329 5.287 0.042 RESID 533 (Q): C 174.087 174.087 174.371 -0.284 RESID 533 (Q): CA 54.453 54.453 54.572 -0.119 RESID 533 (Q): CB 32.474 32.474 32.260 0.214 RESID 533 (Q): H 8.302 8.302 8.353 -0.051 RESID 534 (A): N 126.978 126.978 129.062 -2.084 RESID 534 (A): HA 4.845 4.845 4.724 0.121 RESID 534 (A): C 174.509 174.509 174.951 -0.442 RESID 534 (A): CA 50.792 50.792 50.570 0.222 RESID 534 (A): CB 22.023 22.023 21.955 0.068 RESID 534 (A): H 8.863 8.863 8.477 0.386 RESID 535 (L): N 122.725 122.725 123.831 -1.106 RESID 535 (L): HA 5.386 5.386 4.916 0.470 RESID 535 (L): C 176.477 176.477 175.479 0.998 RESID 535 (L): CA 54.253 54.253 54.071 0.182 RESID 535 (L): CB 46.315 46.315 44.754 1.561 RESID 535 (L): H 8.438 8.438 8.607 -0.169 RESID 536 (A): N 125.405 125.405 128.891 -3.486 RESID 536 (A): HA 4.740 4.740 4.742 -0.002 RESID 536 (A): C 174.310 174.310 175.959 -1.649 RESID 536 (A): CA 51.928 51.928 50.623 1.305 RESID 536 (A): CB 24.477 24.477 22.058 2.419 RESID 536 (A): H 9.336 9.336 8.793 0.543 RESID 537 (E): N 121.895 121.895 121.183 0.712 RESID 537 (E): HA 4.919 4.919 4.562 0.357 RESID 537 (E): C 174.790 174.790 174.887 -0.097 RESID 537 (E): CA 54.758 54.758 55.875 -1.117 RESID 537 (E): CB 32.505 32.505 31.367 1.138 RESID 537 (E): H 9.296 9.296 8.826 0.470 RESID 538 (L): N 125.064 125.064 126.674 -1.610 RESID 538 (L): HA 5.365 5.365 4.782 0.583 RESID 538 (L): C 175.931 175.931 174.918 1.013 RESID 538 (L): CA 53.389 53.389 54.362 -0.973 RESID 538 (L): CB 45.315 45.315 44.699 0.616 RESID 538 (L): H 9.274 9.274 8.374 0.900 RESID 539 (I): N 130.885 130.885 126.216 4.669 RESID 539 (I): HA 4.282 4.282 4.219 0.063 RESID 539 (I): C 173.958 173.958 174.303 -0.345 RESID 539 (I): CA 61.171 61.171 59.949 1.222 RESID 539 (I): CB 39.901 39.901 39.746 0.155 RESID 539 (I): H 8.867 8.867 8.309 0.558 RESID 540 (V): N 125.478 125.478 126.820 -1.342 RESID 540 (V): HA 4.770 4.770 4.602 0.168 RESID 540 (V): C 174.948 174.948 175.782 -0.834 RESID 540 (V): CA 60.316 60.316 60.959 -0.643 RESID 540 (V): CB 33.691 33.691 32.389 1.302 RESID 540 (V): H 7.880 7.880 8.508 -0.628 RESID 541 (Q): N 126.082 126.082 126.999 -0.917 RESID 541 (Q): HA 4.618 4.618 4.671 -0.053 RESID 541 (Q): C 174.952 174.952 174.518 0.434 RESID 541 (Q): CA 54.372 54.372 54.083 0.289 RESID 541 (Q): CB 31.571 31.571 32.265 -0.694 RESID 541 (Q): H 9.066 9.066 8.061 1.005 RESID 542 (E): N 122.178 122.178 123.773 -1.595 RESID 542 (E): HA 4.312 4.312 4.419 -0.107 RESID 542 (E): C 175.419 175.419 175.212 0.207 RESID 542 (E): CA 57.108 57.108 56.663 0.445 RESID 542 (E): CB 31.266 31.266 29.647 1.619 RESID 542 (E): H 8.742 8.742 8.656 0.086 N HA C CA CB H RESID 452 (M): -0.094 ----- 0.273 0.337 -1.518 0.261 RESID 453 (P): ----- -0.165 -0.198 0.507 -0.135 ----- RESID 454 (V): -1.224 -0.154 -0.174 0.342 0.523 -0.528 RESID 455 (L): 0.201 -0.224 1.051 -1.082 -1.408 0.393 RESID 456 (I): -2.100 -0.268 0.229 -0.323 -0.117 0.097 RESID 457 (T): 1.433 0.105 0.554 -0.692 -1.573 0.417 RESID 458 (R): -0.759 0.002 -0.513 1.587 1.647 -0.101 RESID 459 (P): ----- -0.135 -0.439 0.222 0.149 ----- RESID 460 (L): -4.721 -0.061 -2.302 0.622 3.192 -2.065 RESID 461 (E): 0.310 0.522 -1.322 -2.481 1.610 -0.391 RESID 462 (D): 0.729 0.356 0.845 0.729 0.436 -0.137 RESID 463 (Q): -0.582 0.204 -0.603 -0.632 2.206 1.016 RESID 464 (L): 7.543 0.457 0.296 0.645 0.540 0.218 RESID 465 (V): 4.724 0.343 -1.331 -0.527 1.474 0.620 RESID 466 (M): 0.900 0.302 -0.530 -2.116 -0.887 -0.262 RESID 467 (V): -1.952 -0.558 -0.925 0.655 1.761 -0.040 RESID 468 (G): -1.249 ----- 0.976 -0.266 ----- 0.897 RESID 469 (Q): -0.617 -0.046 -1.025 1.126 -0.206 0.283 RESID 470 (R): -2.367 -0.458 0.395 -0.471 0.270 -0.324 RESID 471 (V): 6.231 -0.210 -0.059 -0.006 -0.857 0.744 RESID 472 (E): -0.433 -0.056 -0.502 -0.369 1.138 0.284 RESID 473 (F): 0.307 -0.034 -0.114 0.464 1.170 0.185 RESID 474 (E): -4.431 0.400 -1.542 -0.354 1.909 -0.653 RESID 475 (C): -0.147 -0.899 -1.652 0.642 0.837 0.297 RESID 476 (E): -1.586 0.537 -0.659 0.064 1.791 0.220 RESID 477 (V): -2.055 0.239 1.426 0.479 -0.648 0.476 RESID 478 (S): -5.108 -0.141 -0.559 -0.177 -0.052 0.372 RESID 479 (E): -1.401 0.391 0.791 -0.241 1.885 -0.956 RESID 480 (E): 1.669 0.137 -0.503 1.467 0.491 0.628 RESID 481 (G): ----- ----- -0.133 0.220 ----- ----- RESID 482 (A): -1.484 0.206 0.301 -0.411 0.918 0.087 RESID 483 (Q): -0.360 0.163 0.592 -0.774 -0.757 -0.093 RESID 484 (V): 1.810 0.633 0.315 -1.298 -0.033 0.409 RESID 485 (K): -3.091 0.002 -0.950 -0.089 1.906 -0.490 RESID 486 (W): -2.615 0.940 1.040 -0.813 1.019 -0.077 RESID 487 (L): -3.310 -0.428 0.319 0.256 -0.357 1.222 RESID 488 (K): -4.119 -0.642 0.104 0.134 1.533 -0.230 RESID 489 (D): 1.387 -0.020 -0.033 0.042 0.331 0.251 RESID 490 (G): -1.854 ----- -0.401 0.302 ----- 0.103 RESID 491 (V): 1.276 -0.054 -0.038 0.346 0.379 0.231 RESID 492 (E): 0.490 -0.059 0.335 0.701 0.124 0.066 RESID 493 (L): -1.092 -0.018 -0.114 0.150 -0.102 -0.014 RESID 494 (T): -4.506 0.202 -0.352 -1.668 0.416 -0.409 RESID 495 (R): -5.412 -0.640 -0.638 1.429 0.236 -0.031 RESID 496 (E): -1.735 0.187 -0.173 -1.744 0.388 0.201 RESID 497 (E): 3.495 -0.081 1.852 0.652 -1.317 0.437 RESID 498 (T): -3.044 0.055 0.220 0.606 -0.304 0.044 RESID 499 (F): -4.124 0.051 -0.312 -1.044 -1.114 -0.376 RESID 500 (K): 2.436 -0.150 0.124 -0.746 0.469 -0.254 RESID 501 (Y): -0.966 -0.021 -0.780 -0.736 2.185 0.062 RESID 502 (R): -1.970 -0.118 -0.834 -0.256 -0.408 -0.259 RESID 503 (F): -2.823 -0.106 -0.342 -1.744 1.278 -0.137 RESID 504 (K): -3.560 0.047 -0.203 0.533 0.872 -0.235 RESID 505 (K): 2.817 0.417 -0.908 0.189 0.370 0.080 RESID 506 (D): -1.774 -0.075 -0.035 -0.833 -0.328 0.036 RESID 507 (G): 1.452 ----- 0.145 0.497 ----- 0.431 RESID 508 (Q): 4.715 0.011 -2.025 1.084 0.321 1.209 RESID 509 (R): 1.561 -0.226 -0.332 1.776 -0.769 0.262 RESID 510 (H): 1.347 -0.402 -0.151 2.032 1.872 -0.416 RESID 511 (H): -2.544 0.844 -0.030 -1.207 1.027 -0.171 RESID 512 (L): -2.066 0.013 -0.464 0.443 -0.449 -0.508 RESID 513 (I): -2.073 0.357 0.574 -0.825 1.612 0.141 RESID 514 (I): -2.585 -0.208 -0.102 -0.986 1.833 0.131 RESID 515 (N): -0.628 -0.482 -0.697 0.964 -0.554 -0.664 RESID 516 (E): -2.509 -0.709 -0.420 0.002 0.754 0.462 RESID 517 (A): -3.121 -0.508 1.040 1.918 -1.129 0.005 RESID 518 (M): 1.172 0.104 0.702 0.446 2.013 0.921 RESID 519 (L): 0.670 -0.251 1.252 0.727 0.333 0.545 RESID 520 (E): -2.861 0.050 -1.405 -0.319 -0.752 0.425 RESID 521 (D): -2.131 0.038 -1.105 -0.972 0.438 0.690 RESID 522 (A): 2.563 0.130 -0.966 0.117 0.831 0.198 RESID 523 (G): 2.023 ----- -1.859 -0.096 ----- 0.658 RESID 524 (H): 0.089 0.471 0.077 1.198 -0.881 0.049 RESID 525 (Y): 2.068 -0.003 -1.002 1.221 2.084 1.213 RESID 526 (A): -4.311 0.532 -0.206 -0.809 2.190 0.124 RESID 527 (L): -4.404 0.016 0.824 -0.902 -0.737 -0.302 RESID 528 (C): -5.013 0.196 0.164 -0.865 1.376 0.003 RESID 529 (T): -3.665 -0.002 -1.187 -0.343 0.853 0.050 RESID 530 (S): -1.659 0.116 0.835 0.008 0.296 0.481 RESID 531 (G): 1.647 ----- 0.230 0.259 ----- 0.728 RESID 532 (G): 2.592 ----- -1.917 1.629 ----- -0.353 RESID 533 (Q): -6.269 0.042 -0.284 -0.119 0.214 -0.051 RESID 534 (A): -2.084 0.121 -0.442 0.222 0.068 0.386 RESID 535 (L): -1.106 0.470 0.998 0.182 1.561 -0.169 RESID 536 (A): -3.486 -0.002 -1.649 1.305 2.419 0.543 RESID 537 (E): 0.712 0.357 -0.097 -1.117 1.138 0.470 RESID 538 (L): -1.610 0.583 1.013 -0.973 0.616 0.900 RESID 539 (I): 4.669 0.063 -0.345 1.222 0.155 0.558 RESID 540 (V): -1.342 0.168 -0.834 -0.643 1.302 -0.628 RESID 541 (Q): -0.917 -0.053 0.434 0.289 -0.694 1.005 RESID 542 (E): -1.595 -0.107 0.207 0.445 1.619 0.086 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 88 Average Difference: 0.814 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 98 Average Difference: -0.082 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 92 Average Difference: 0.197 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 92 Average Difference: -0.013 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 85 Average Difference: -0.516 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 88 Average Difference: -0.136 +/- 0.510 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.697 -0.041 RESID 451 (H): C 174.793 174.793 174.319 0.474 RESID 451 (H): CA 55.947 55.947 55.081 0.866 RESID 451 (H): CB 29.903 29.903 29.365 0.538 RESID 452 (M): N 123.193 123.193 123.980 -0.787 RESID 452 (M): C 173.991 173.991 173.896 0.095 RESID 452 (M): CA 53.192 53.192 52.426 0.766 RESID 452 (M): CB 31.977 31.977 33.057 -1.081 RESID 452 (M): H 8.342 8.342 7.920 0.422 RESID 453 (P): HA 4.293 4.293 4.735 -0.442 RESID 453 (P): C 175.733 175.733 176.243 -0.510 RESID 453 (P): CA 62.734 62.734 62.003 0.731 RESID 453 (P): CB 32.139 32.139 32.498 -0.359 RESID 454 (V): N 122.227 122.227 123.386 -1.159 RESID 454 (V): HA 3.732 3.732 3.954 -0.222 RESID 454 (V): C 175.296 175.296 175.202 0.094 RESID 454 (V): CA 63.126 63.126 62.055 1.071 RESID 454 (V): CB 32.085 32.085 31.781 0.304 RESID 454 (V): H 7.799 7.799 8.495 -0.696 RESID 455 (L): N 129.419 129.419 129.433 -0.014 RESID 455 (L): HA 4.435 4.435 4.540 -0.105 RESID 455 (L): C 176.294 176.294 175.579 0.715 RESID 455 (L): CA 52.797 52.797 54.206 -1.409 RESID 455 (L): CB 43.631 43.631 43.770 -0.140 RESID 455 (L): H 8.571 8.571 8.282 0.289 RESID 456 (I): N 120.867 120.867 126.496 -5.629 RESID 456 (I): HA 4.229 4.229 4.242 -0.013 RESID 456 (I): C 176.619 176.619 176.346 0.273 RESID 456 (I): CA 60.780 60.780 61.673 -0.893 RESID 456 (I): CB 36.796 36.796 36.628 0.168 RESID 456 (I): H 8.507 8.507 8.607 -0.100 RESID 457 (T): N 120.915 120.915 120.747 0.168 RESID 457 (T): HA 4.285 4.285 4.161 0.124 RESID 457 (T): C 175.963 175.963 174.902 1.061 RESID 457 (T): CA 62.753 62.753 63.891 -1.138 RESID 457 (T): CB 67.879 67.879 69.331 -1.452 RESID 457 (T): H 8.657 8.657 8.052 0.605 RESID 458 (R): N 122.699 122.699 123.561 -0.862 RESID 458 (R): HA 4.923 4.923 4.783 0.140 RESID 458 (R): C 173.213 173.213 174.436 -1.223 RESID 458 (R): CA 53.918 53.918 52.682 1.236 RESID 458 (R): CB 32.559 32.559 31.423 1.136 RESID 458 (R): H 7.552 7.552 7.796 -0.244 RESID 459 (P): HA 4.298 4.298 4.453 -0.155 RESID 459 (P): C 175.741 175.741 176.230 -0.489 RESID 459 (P): CA 62.575 62.575 62.477 0.098 RESID 459 (P): CB 32.551 32.551 32.563 -0.012 RESID 460 (L): N 115.474 115.474 120.731 -5.257 RESID 460 (L): HA 4.563 4.563 4.665 -0.102 RESID 460 (L): C 176.142 176.142 178.119 -1.977 RESID 460 (L): CA 55.013 55.013 54.222 0.791 RESID 460 (L): CB 45.292 45.292 42.228 3.063 RESID 460 (L): H 6.157 6.157 8.504 -2.347 RESID 461 (E): N 120.613 120.613 119.895 0.718 RESID 461 (E): HA 4.795 4.795 4.306 0.489 RESID 461 (E): C 175.540 175.540 176.081 -0.541 RESID 461 (E): CA 54.657 54.657 56.706 -2.050 RESID 461 (E): CB 32.600 32.600 30.349 2.251 RESID 461 (E): H 8.387 8.387 8.772 -0.385 RESID 462 (D): N 122.579 122.579 122.375 0.204 RESID 462 (D): HA 5.031 5.031 4.681 0.350 RESID 462 (D): C 176.359 176.359 175.510 0.849 RESID 462 (D): CA 55.433 55.433 54.234 1.198 RESID 462 (D): CB 41.069 41.069 40.993 0.076 RESID 462 (D): H 8.599 8.599 8.557 0.042 RESID 463 (Q): N 117.028 117.028 117.106 -0.078 RESID 463 (Q): HA 4.667 4.667 4.457 0.210 RESID 463 (Q): C 173.563 173.563 174.274 -0.711 RESID 463 (Q): CA 54.227 54.227 54.913 -0.686 RESID 463 (Q): CB 33.204 33.204 30.620 2.584 RESID 463 (Q): H 8.755 8.755 7.667 1.088 RESID 464 (L): N 127.581 127.581 118.137 9.444 RESID 464 (L): HA 5.307 5.307 4.838 0.469 RESID 464 (L): C 175.838 175.838 175.746 0.092 RESID 464 (L): CA 54.667 54.667 53.994 0.673 RESID 464 (L): CB 44.018 44.018 43.227 0.791 RESID 464 (L): H 8.415 8.415 8.309 0.106 RESID 465 (V): N 119.279 119.279 117.619 1.660 RESID 465 (V): HA 4.774 4.774 4.501 0.273 RESID 465 (V): C 173.711 173.711 174.239 -0.528 RESID 465 (V): CA 58.517 58.517 60.108 -1.591 RESID 465 (V): CB 36.110 36.110 34.951 1.159 RESID 465 (V): H 8.695 8.695 8.007 0.688 RESID 466 (M): N 119.214 119.214 118.001 1.213 RESID 466 (M): HA 5.247 5.247 4.806 0.441 RESID 466 (M): C 176.491 176.491 176.077 0.414 RESID 466 (M): CA 52.783 52.783 53.983 -1.200 RESID 466 (M): CB 33.609 33.609 35.810 -2.201 RESID 466 (M): H 8.073 8.073 8.166 -0.093 RESID 467 (V): N 119.566 119.566 120.808 -1.242 RESID 467 (V): HA 3.420 3.420 3.839 -0.419 RESID 467 (V): C 176.899 176.899 177.508 -0.609 RESID 467 (V): CA 64.475 64.475 64.092 0.383 RESID 467 (V): CB 32.180 32.180 30.596 1.584 RESID 467 (V): H 7.891 7.891 8.313 -0.422 RESID 468 (G): N 115.391 115.391 116.142 -0.751 RESID 468 (G): C 174.446 174.446 173.512 0.934 RESID 468 (G): CA 44.690 44.690 44.765 -0.075 RESID 468 (G): H 9.784 9.784 8.707 1.077 RESID 469 (Q): N 120.312 120.312 121.171 -0.859 RESID 469 (Q): HA 4.396 4.396 4.518 -0.122 RESID 469 (Q): C 174.534 174.534 174.925 -0.391 RESID 469 (Q): CA 55.882 55.882 54.648 1.234 RESID 469 (Q): CB 30.330 30.330 31.065 -0.735 RESID 469 (Q): H 7.948 7.948 8.019 -0.071 RESID 470 (R): N 122.876 122.876 123.895 -1.019 RESID 470 (R): HA 4.559 4.559 5.155 -0.596 RESID 470 (R): C 175.944 175.944 175.241 0.703 RESID 470 (R): CA 55.425 55.425 55.107 0.318 RESID 470 (R): CB 31.418 31.418 31.155 0.263 RESID 470 (R): H 8.133 8.133 8.453 -0.320 RESID 471 (V): N 126.868 126.868 122.715 4.153 RESID 471 (V): HA 4.125 4.125 4.268 -0.143 RESID 471 (V): C 173.258 173.258 173.770 -0.512 RESID 471 (V): CA 60.324 60.324 59.776 0.548 RESID 471 (V): CB 34.719 34.719 34.778 -0.059 RESID 471 (V): H 8.809 8.809 8.613 0.196 RESID 472 (E): N 126.535 126.535 128.515 -1.980 RESID 472 (E): HA 5.064 5.064 4.968 0.096 RESID 472 (E): C 175.149 175.149 175.146 0.003 RESID 472 (E): CA 54.581 54.581 54.001 0.580 RESID 472 (E): CB 32.264 32.264 32.319 -0.056 RESID 472 (E): H 8.650 8.650 8.460 0.190 RESID 473 (F): N 125.481 125.481 126.011 -0.530 RESID 473 (F): HA 4.731 4.731 4.705 0.026 RESID 473 (F): C 175.039 175.039 174.767 0.272 RESID 473 (F): CA 57.568 57.568 57.176 0.392 RESID 473 (F): CB 41.957 41.957 40.297 1.660 RESID 473 (F): H 9.269 9.269 9.101 0.168 RESID 474 (E): N 120.740 120.740 124.958 -4.218 RESID 474 (E): HA 5.345 5.345 4.770 0.575 RESID 474 (E): C 174.352 174.352 175.585 -1.233 RESID 474 (E): CA 54.701 54.701 54.385 0.316 RESID 474 (E): CB 33.357 33.357 32.828 0.529 RESID 474 (E): H 8.464 8.464 9.343 -0.879 RESID 475 (C): N 121.489 121.489 120.919 0.570 RESID 475 (C): HA 4.808 4.808 5.004 -0.196 RESID 475 (C): C 172.098 172.098 173.164 -1.066 RESID 475 (C): CA 56.609 56.609 56.193 0.416 RESID 475 (C): CB 30.959 30.959 31.487 -0.528 RESID 475 (C): H 8.975 8.975 8.353 0.622 RESID 476 (E): N 123.429 123.429 121.438 1.991 RESID 476 (E): HA 5.508 5.508 5.311 0.197 RESID 476 (E): C 175.188 175.188 176.103 -0.915 RESID 476 (E): CA 55.034 55.034 54.905 0.129 RESID 476 (E): CB 34.226 34.226 33.091 1.135 RESID 476 (E): H 8.550 8.550 8.275 0.275 RESID 477 (V): N 116.564 116.564 118.860 -2.296 RESID 477 (V): HA 5.411 5.411 4.822 0.589 RESID 477 (V): C 177.337 177.337 175.186 2.151 RESID 477 (V): CA 58.807 58.807 59.240 -0.433 RESID 477 (V): CB 33.847 33.847 34.180 -0.333 RESID 477 (V): H 8.713 8.713 8.692 0.021 RESID 478 (S): N 111.232 111.232 116.169 -4.937 RESID 478 (S): HA 4.040 4.040 4.161 -0.121 RESID 478 (S): C 173.819 173.819 174.788 -0.969 RESID 478 (S): CA 61.120 61.120 61.152 -0.032 RESID 478 (S): CB 63.537 63.537 63.729 -0.192 RESID 478 (S): H 8.756 8.756 8.114 0.642 RESID 479 (E): N 116.963 116.963 119.235 -2.272 RESID 479 (E): HA 4.846 4.846 4.439 0.407 RESID 479 (E): C 175.936 175.936 175.507 0.429 RESID 479 (E): CA 54.505 54.505 54.721 -0.216 RESID 479 (E): CB 33.938 33.938 31.583 2.355 RESID 479 (E): H 6.771 6.771 7.848 -1.077 RESID 480 (E): N 124.445 124.445 125.421 -0.976 RESID 480 (E): HA 4.402 4.402 4.336 0.066 RESID 480 (E): C 176.539 176.539 177.003 -0.464 RESID 480 (E): CA 57.860 57.860 56.818 1.042 RESID 480 (E): CB 30.072 30.072 29.119 0.953 RESID 480 (E): H 9.224 9.224 8.741 0.483 RESID 481 (G): C 174.358 174.358 174.350 0.008 RESID 481 (G): CA 45.799 45.799 45.720 0.079 RESID 482 (A): N 121.272 121.272 121.903 -0.631 RESID 482 (A): HA 4.369 4.369 4.281 0.088 RESID 482 (A): C 177.182 177.182 176.738 0.444 RESID 482 (A): CA 52.389 52.389 52.632 -0.243 RESID 482 (A): CB 20.558 20.558 19.757 0.801 RESID 482 (A): H 7.407 7.407 7.418 -0.011 RESID 483 (Q): N 121.348 121.348 121.131 0.217 RESID 483 (Q): HA 4.434 4.434 4.240 0.194 RESID 483 (Q): C 175.702 175.702 174.623 1.079 RESID 483 (Q): CA 55.355 55.355 55.661 -0.306 RESID 483 (Q): CB 28.785 28.785 27.541 1.244 RESID 483 (Q): H 8.508 8.508 8.460 0.048 RESID 484 (V): N 118.367 118.367 117.750 0.617 RESID 484 (V): HA 4.907 4.907 4.520 0.387 RESID 484 (V): C 174.865 174.865 174.612 0.253 RESID 484 (V): CA 58.403 58.403 59.146 -0.743 RESID 484 (V): CB 34.477 34.477 34.057 0.420 RESID 484 (V): H 8.269 8.269 8.076 0.193 RESID 485 (K): N 119.929 119.929 123.167 -3.238 RESID 485 (K): HA 4.586 4.586 4.632 -0.046 RESID 485 (K): C 173.947 173.947 174.769 -0.822 RESID 485 (K): CA 54.986 54.986 54.882 0.104 RESID 485 (K): CB 36.634 36.634 36.103 0.531 RESID 485 (K): H 8.013 8.013 8.567 -0.554 RESID 486 (W): N 123.614 123.614 124.301 -0.687 RESID 486 (W): HA 5.602 5.602 5.034 0.568 RESID 486 (W): C 175.998 175.998 175.640 0.358 RESID 486 (W): CA 55.808 55.808 56.800 -0.992 RESID 486 (W): CB 32.003 32.003 30.792 1.211 RESID 486 (W): H 8.776 8.776 8.777 -0.001 RESID 487 (L): N 121.275 121.275 123.281 -2.006 RESID 487 (L): HA 5.181 5.181 5.201 -0.020 RESID 487 (L): C 175.805 175.805 175.098 0.707 RESID 487 (L): CA 53.541 53.541 53.834 -0.293 RESID 487 (L): CB 46.105 46.105 46.918 -0.813 RESID 487 (L): H 9.581 9.581 9.257 0.324 RESID 488 (K): N 119.146 119.146 120.713 -1.567 RESID 488 (K): HA 4.439 4.439 4.717 -0.278 RESID 488 (K): C 176.682 176.682 175.631 1.051 RESID 488 (K): CA 55.102 55.102 55.261 -0.159 RESID 488 (K): CB 35.535 35.535 34.525 1.010 RESID 488 (K): H 8.681 8.681 8.870 -0.189 RESID 489 (D): N 130.284 130.284 128.297 1.987 RESID 489 (D): HA 4.361 4.361 4.299 0.062 RESID 489 (D): C 176.145 176.145 176.412 -0.267 RESID 489 (D): CA 55.968 55.968 55.851 0.117 RESID 489 (D): CB 40.051 40.051 40.060 -0.009 RESID 489 (D): H 9.860 9.860 9.361 0.499 RESID 490 (G): N 101.712 101.712 103.593 -1.881 RESID 490 (G): C 173.542 173.542 174.309 -0.767 RESID 490 (G): CA 45.240 45.240 45.357 -0.117 RESID 490 (G): H 8.668 8.668 8.667 0.001 RESID 491 (V): N 123.365 123.365 122.525 0.840 RESID 491 (V): HA 4.168 4.168 4.025 0.143 RESID 491 (V): C 175.179 175.179 175.317 -0.138 RESID 491 (V): CA 61.629 61.629 61.921 -0.292 RESID 491 (V): CB 33.515 33.515 32.551 0.964 RESID 491 (V): H 7.917 7.917 7.574 0.343 RESID 492 (E): N 127.979 127.979 127.890 0.089 RESID 492 (E): HA 4.395 4.395 4.192 0.203 RESID 492 (E): C 176.695 176.695 175.948 0.747 RESID 492 (E): CA 57.585 57.585 56.590 0.995 RESID 492 (E): CB 29.870 29.870 30.379 -0.509 RESID 492 (E): H 8.759 8.759 8.707 0.052 RESID 493 (L): N 127.568 127.568 128.843 -1.275 RESID 493 (L): HA 4.539 4.539 4.481 0.058 RESID 493 (L): C 176.807 176.807 176.993 -0.186 RESID 493 (L): CA 54.305 54.305 54.499 -0.194 RESID 493 (L): CB 41.768 41.768 42.062 -0.294 RESID 493 (L): H 8.884 8.884 8.156 0.728 RESID 494 (T): N 115.006 115.006 118.883 -3.877 RESID 494 (T): HA 4.462 4.462 4.319 0.143 RESID 494 (T): C 174.638 174.638 174.965 -0.327 RESID 494 (T): CA 61.263 61.263 62.722 -1.459 RESID 494 (T): CB 70.112 70.112 70.168 -0.056 RESID 494 (T): H 8.315 8.315 8.516 -0.201 RESID 495 (R): N 121.376 121.376 124.893 -3.517 RESID 495 (R): HA 4.236 4.236 4.669 -0.433 RESID 495 (R): C 176.661 176.661 176.480 0.181 RESID 495 (R): CA 56.528 56.528 55.029 1.499 RESID 495 (R): CB 29.747 29.747 29.470 0.277 RESID 495 (R): H 8.442 8.442 8.559 -0.117 RESID 496 (E): N 120.213 120.213 121.887 -1.674 RESID 496 (E): HA 4.300 4.300 4.302 -0.002 RESID 496 (E): C 176.615 176.615 176.757 -0.142 RESID 496 (E): CA 57.036 57.036 58.696 -1.660 RESID 496 (E): CB 30.369 30.369 30.081 0.288 RESID 496 (E): H 8.230 8.230 8.094 0.136 RESID 497 (E): N 120.969 120.969 120.075 0.894 RESID 497 (E): HA 4.432 4.432 4.189 0.243 RESID 497 (E): C 176.587 176.587 175.551 1.036 RESID 497 (E): CA 56.731 56.731 55.215 1.516 RESID 497 (E): CB 29.467 29.467 29.071 0.396 RESID 497 (E): H 8.286 8.286 8.062 0.224 RESID 498 (T): N 114.281 114.281 116.434 -2.153 RESID 498 (T): HA 4.540 4.540 4.400 0.140 RESID 498 (T): C 174.512 174.512 172.558 1.954 RESID 498 (T): CA 61.494 61.494 60.896 0.598 RESID 498 (T): CB 70.298 70.298 69.028 1.270 RESID 498 (T): H 8.192 8.192 7.836 0.356 RESID 499 (F): N 119.424 119.424 121.369 -1.945 RESID 499 (F): HA 4.557 4.557 4.515 0.042 RESID 499 (F): C 176.196 176.196 176.658 -0.462 RESID 499 (F): CA 58.536 58.536 57.621 0.915 RESID 499 (F): CB 38.497 38.497 39.832 -1.335 RESID 499 (F): H 8.191 8.191 7.897 0.294 RESID 500 (K): N 120.866 120.866 116.970 3.896 RESID 500 (K): HA 4.011 4.011 4.177 -0.166 RESID 500 (K): C 175.712 175.712 174.935 0.777 RESID 500 (K): CA 57.773 57.773 57.313 0.460 RESID 500 (K): CB 33.363 33.363 32.610 0.753 RESID 500 (K): H 7.848 7.848 8.042 -0.194 RESID 501 (Y): N 114.937 114.937 118.522 -3.585 RESID 501 (Y): HA 5.313 5.313 5.639 -0.326 RESID 501 (Y): C 175.113 175.113 175.529 -0.416 RESID 501 (Y): CA 55.044 55.044 54.836 0.208 RESID 501 (Y): CB 41.727 41.727 40.114 1.613 RESID 501 (Y): H 7.214 7.214 7.432 -0.218 RESID 502 (R): N 119.116 119.116 121.275 -2.159 RESID 502 (R): HA 4.543 4.543 4.676 -0.133 RESID 502 (R): C 173.549 173.549 174.249 -0.700 RESID 502 (R): CA 54.462 54.462 53.871 0.591 RESID 502 (R): CB 32.980 32.980 32.637 0.343 RESID 502 (R): H 8.663 8.663 8.534 0.129 RESID 503 (F): N 121.105 121.105 123.979 -2.874 RESID 503 (F): HA 5.281 5.281 4.882 0.399 RESID 503 (F): C 176.268 176.268 176.384 -0.116 RESID 503 (F): CA 55.736 55.736 57.811 -2.075 RESID 503 (F): CB 41.345 41.345 39.548 1.797 RESID 503 (F): H 8.691 8.691 8.920 -0.229 RESID 504 (K): N 121.191 121.191 126.384 -5.193 RESID 504 (K): HA 4.892 4.892 4.696 0.196 RESID 504 (K): C 174.929 174.929 175.278 -0.349 RESID 504 (K): CA 55.269 55.269 54.753 0.516 RESID 504 (K): CB 36.405 36.405 33.702 2.703 RESID 504 (K): H 8.914 8.914 9.135 -0.221 RESID 505 (K): N 126.575 126.575 126.834 -0.259 RESID 505 (K): HA 4.860 4.860 4.454 0.406 RESID 505 (K): C 174.542 174.542 175.819 -1.277 RESID 505 (K): CA 55.484 55.484 55.970 -0.486 RESID 505 (K): CB 34.831 34.831 33.242 1.589 RESID 505 (K): H 8.822 8.822 8.929 -0.107 RESID 506 (D): N 125.932 125.932 128.701 -2.769 RESID 506 (D): HA 4.814 4.814 4.860 -0.046 RESID 506 (D): C 176.075 176.075 175.362 0.713 RESID 506 (D): CA 52.597 52.597 53.509 -0.912 RESID 506 (D): CB 41.813 41.813 41.739 0.074 RESID 506 (D): H 8.911 8.911 8.154 0.757 RESID 507 (G): N 114.443 114.443 109.952 4.491 RESID 507 (G): C 175.318 175.318 175.407 -0.089 RESID 507 (G): CA 47.542 47.542 45.730 1.812 RESID 507 (G): H 8.989 8.989 8.085 0.904 RESID 508 (Q): N 128.587 128.587 123.613 4.974 RESID 508 (Q): HA 4.546 4.546 4.179 0.367 RESID 508 (Q): C 174.087 174.087 176.372 -2.285 RESID 508 (Q): CA 57.107 57.107 57.081 0.026 RESID 508 (Q): CB 30.198 30.198 29.430 0.768 RESID 508 (Q): H 9.426 9.426 8.593 0.833 RESID 509 (R): N 120.282 120.282 118.754 1.528 RESID 509 (R): HA 4.971 4.971 5.158 -0.187 RESID 509 (R): C 174.531 174.531 175.218 -0.687 RESID 509 (R): CA 56.149 56.149 54.988 1.161 RESID 509 (R): CB 31.984 31.984 32.012 -0.028 RESID 509 (R): H 8.185 8.185 7.268 0.917 RESID 510 (H): N 122.738 122.738 122.273 0.465 RESID 510 (H): HA 5.128 5.128 5.742 -0.614 RESID 510 (H): C 174.763 174.763 174.724 0.039 RESID 510 (H): CA 56.499 56.499 54.619 1.880 RESID 510 (H): CB 35.219 35.219 32.696 2.523 RESID 510 (H): H 8.766 8.766 9.255 -0.489 RESID 511 (H): N 118.975 118.975 124.428 -5.453 RESID 511 (H): HA 6.074 6.074 5.288 0.786 RESID 511 (H): C 173.805 173.805 173.704 0.101 RESID 511 (H): CA 53.886 53.886 54.998 -1.112 RESID 511 (H): CB 33.159 33.159 31.543 1.617 RESID 511 (H): H 9.314 9.314 9.277 0.037 RESID 512 (L): N 125.887 125.887 128.403 -2.516 RESID 512 (L): HA 4.382 4.382 4.683 -0.301 RESID 512 (L): C 174.018 174.018 174.406 -0.388 RESID 512 (L): CA 54.038 54.038 53.159 0.879 RESID 512 (L): CB 42.246 42.246 42.993 -0.747 RESID 512 (L): H 8.403 8.403 8.869 -0.466 RESID 513 (I): N 127.359 127.359 129.111 -1.752 RESID 513 (I): HA 4.953 4.953 4.719 0.234 RESID 513 (I): C 175.456 175.456 173.906 1.550 RESID 513 (I): CA 59.184 59.184 58.932 0.251 RESID 513 (I): CB 40.899 40.899 40.517 0.382 RESID 513 (I): H 8.885 8.885 8.375 0.510 RESID 514 (I): N 126.969 126.969 130.688 -3.719 RESID 514 (I): HA 4.391 4.391 4.801 -0.410 RESID 514 (I): C 175.544 175.544 175.854 -0.310 RESID 514 (I): CA 60.181 60.181 60.732 -0.551 RESID 514 (I): CB 39.580 39.580 37.850 1.730 RESID 514 (I): H 8.929 8.929 9.145 -0.216 RESID 515 (N): N 124.537 124.537 126.214 -1.677 RESID 515 (N): HA 4.187 4.187 4.551 -0.364 RESID 515 (N): C 174.955 174.955 175.359 -0.404 RESID 515 (N): CA 57.082 57.082 56.261 0.820 RESID 515 (N): CB 38.847 38.847 39.209 -0.362 RESID 515 (N): H 8.112 8.112 9.067 -0.955 RESID 516 (E): N 117.395 117.395 118.808 -1.413 RESID 516 (E): HA 3.780 3.780 4.494 -0.714 RESID 516 (E): C 173.992 173.992 174.528 -0.536 RESID 516 (E): CA 55.067 55.067 55.428 -0.361 RESID 516 (E): CB 31.592 31.592 31.432 0.160 RESID 516 (E): H 8.156 8.156 7.868 0.288 RESID 517 (A): N 125.988 125.988 128.393 -2.405 RESID 517 (A): HA 4.145 4.145 4.770 -0.625 RESID 517 (A): C 177.314 177.314 175.859 1.455 RESID 517 (A): CA 53.495 53.495 51.880 1.615 RESID 517 (A): CB 18.842 18.842 20.537 -1.695 RESID 517 (A): H 8.703 8.703 8.317 0.386 RESID 518 (M): N 123.199 123.199 120.963 2.236 RESID 518 (M): HA 4.845 4.845 4.688 0.157 RESID 518 (M): C 177.647 177.647 177.575 0.072 RESID 518 (M): CA 53.070 53.070 53.724 -0.654 RESID 518 (M): CB 35.877 35.877 33.991 1.886 RESID 518 (M): H 9.802 9.802 8.498 1.304 RESID 519 (L): N 123.266 123.266 122.385 0.881 RESID 519 (L): HA 3.822 3.822 4.126 -0.304 RESID 519 (L): C 180.760 180.760 179.472 1.288 RESID 519 (L): CA 59.358 59.358 58.509 0.849 RESID 519 (L): CB 40.910 40.910 40.745 0.165 RESID 519 (L): H 9.097 9.097 8.547 0.550 RESID 520 (E): N 115.379 115.379 118.244 -2.865 RESID 520 (E): HA 4.243 4.243 4.225 0.018 RESID 520 (E): C 176.447 176.447 177.649 -1.202 RESID 520 (E): CA 58.255 58.255 58.105 0.150 RESID 520 (E): CB 28.497 28.497 29.379 -0.882 RESID 520 (E): H 9.071 9.071 8.485 0.586 RESID 521 (D): N 117.057 117.057 119.253 -2.196 RESID 521 (D): HA 4.650 4.650 4.587 0.063 RESID 521 (D): C 176.747 176.747 177.124 -0.377 RESID 521 (D): CA 55.790 55.790 55.492 0.298 RESID 521 (D): CB 40.882 40.882 40.819 0.063 RESID 521 (D): H 8.089 8.089 8.269 -0.180 RESID 522 (A): N 123.576 123.576 121.642 1.934 RESID 522 (A): HA 4.138 4.138 4.298 -0.160 RESID 522 (A): C 176.493 176.493 178.529 -2.036 RESID 522 (A): CA 53.668 53.668 54.117 -0.449 RESID 522 (A): CB 19.822 19.822 18.936 0.886 RESID 522 (A): H 7.560 7.560 7.393 0.167 RESID 523 (G): N 107.939 107.939 105.792 2.147 RESID 523 (G): C 171.581 171.581 173.881 -2.300 RESID 523 (G): CA 44.966 44.966 45.370 -0.404 RESID 523 (G): H 8.486 8.486 7.582 0.904 RESID 524 (H): N 119.624 119.624 120.106 -0.482 RESID 524 (H): HA 5.284 5.284 5.000 0.284 RESID 524 (H): C 174.529 174.529 174.491 0.038 RESID 524 (H): CA 55.966 55.966 55.006 0.960 RESID 524 (H): CB 29.911 29.911 30.444 -0.533 RESID 524 (H): H 9.138 9.138 8.539 0.599 RESID 525 (Y): N 127.402 127.402 125.935 1.467 RESID 525 (Y): HA 5.188 5.188 4.891 0.297 RESID 525 (Y): C 173.765 173.765 174.167 -0.402 RESID 525 (Y): CA 57.235 57.235 58.236 -1.001 RESID 525 (Y): CB 40.847 40.847 39.527 1.320 RESID 525 (Y): H 9.571 9.571 8.946 0.625 RESID 526 (A): N 121.895 121.895 125.810 -3.915 RESID 526 (A): HA 5.595 5.595 5.155 0.440 RESID 526 (A): C 175.256 175.256 174.757 0.499 RESID 526 (A): CA 49.674 49.674 50.096 -0.422 RESID 526 (A): CB 24.106 24.106 22.892 1.214 RESID 526 (A): H 9.096 9.096 9.241 -0.145 RESID 527 (L): N 121.830 121.830 123.369 -1.539 RESID 527 (L): HA 4.566 4.566 4.782 -0.216 RESID 527 (L): C 175.945 175.945 175.311 0.634 RESID 527 (L): CA 52.867 52.867 53.170 -0.303 RESID 527 (L): CB 42.946 42.946 43.976 -1.030 RESID 527 (L): H 8.164 8.164 8.024 0.140 RESID 528 (C): N 122.905 122.905 128.164 -5.259 RESID 528 (C): HA 4.983 4.983 4.579 0.404 RESID 528 (C): C 174.337 174.337 174.443 -0.106 RESID 528 (C): CA 57.228 57.228 58.566 -1.338 RESID 528 (C): CB 29.887 29.887 26.638 3.249 RESID 528 (C): H 8.974 8.974 9.114 -0.140 RESID 529 (T): N 116.293 116.293 119.898 -3.605 RESID 529 (T): HA 4.693 4.693 4.726 -0.033 RESID 529 (T): C 175.292 175.292 175.427 -0.135 RESID 529 (T): CA 59.531 59.531 60.051 -0.520 RESID 529 (T): CB 71.282 71.282 70.648 0.634 RESID 529 (T): H 8.660 8.660 7.991 0.669 RESID 530 (S): N 115.090 115.090 115.667 -0.577 RESID 530 (S): HA 4.255 4.255 4.239 0.016 RESID 530 (S): C 175.719 175.719 174.986 0.733 RESID 530 (S): CA 59.970 59.970 60.010 -0.040 RESID 530 (S): CB 62.914 62.914 62.875 0.039 RESID 530 (S): H 9.373 9.373 8.888 0.485 RESID 531 (G): N 108.629 108.629 107.438 1.191 RESID 531 (G): C 173.708 173.708 173.476 0.232 RESID 531 (G): CA 45.032 45.032 44.871 0.161 RESID 531 (G): H 8.145 8.145 7.327 0.818 RESID 532 (G): N 109.085 109.085 106.625 2.460 RESID 532 (G): C 170.571 170.571 172.400 -1.829 RESID 532 (G): CA 45.443 45.443 44.025 1.419 RESID 532 (G): H 7.518 7.518 7.982 -0.464 RESID 533 (Q): N 116.769 116.769 121.142 -4.373 RESID 533 (Q): HA 5.329 5.329 4.849 0.480 RESID 533 (Q): C 174.087 174.087 174.605 -0.518 RESID 533 (Q): CA 54.453 54.453 54.487 -0.035 RESID 533 (Q): CB 32.474 32.474 31.093 1.381 RESID 533 (Q): H 8.302 8.302 8.242 0.060 RESID 534 (A): N 126.978 126.978 128.631 -1.653 RESID 534 (A): HA 4.845 4.845 4.669 0.176 RESID 534 (A): C 174.509 174.509 174.271 0.238 RESID 534 (A): CA 50.792 50.792 51.038 -0.246 RESID 534 (A): CB 22.023 22.023 21.564 0.459 RESID 534 (A): H 8.863 8.863 8.550 0.313 RESID 535 (L): N 122.725 122.725 122.625 0.100 RESID 535 (L): HA 5.386 5.386 5.289 0.097 RESID 535 (L): C 176.477 176.477 175.526 0.951 RESID 535 (L): CA 54.253 54.253 53.894 0.359 RESID 535 (L): CB 46.315 46.315 45.725 0.590 RESID 535 (L): H 8.438 8.438 8.368 0.070 RESID 536 (A): N 125.405 125.405 127.879 -2.474 RESID 536 (A): HA 4.740 4.740 4.820 -0.080 RESID 536 (A): C 174.310 174.310 175.046 -0.736 RESID 536 (A): CA 51.928 51.928 51.232 0.696 RESID 536 (A): CB 24.477 24.477 22.501 1.976 RESID 536 (A): H 9.336 9.336 9.215 0.121 RESID 537 (E): N 121.895 121.895 121.811 0.084 RESID 537 (E): HA 4.919 4.919 4.639 0.280 RESID 537 (E): C 174.790 174.790 174.998 -0.208 RESID 537 (E): CA 54.758 54.758 55.370 -0.612 RESID 537 (E): CB 32.505 32.505 32.018 0.487 RESID 537 (E): H 9.296 9.296 8.789 0.507 RESID 538 (L): N 125.064 125.064 126.855 -1.791 RESID 538 (L): HA 5.365 5.365 4.760 0.605 RESID 538 (L): C 175.931 175.931 175.664 0.267 RESID 538 (L): CA 53.389 53.389 53.974 -0.585 RESID 538 (L): CB 45.315 45.315 44.538 0.777 RESID 538 (L): H 9.274 9.274 8.177 1.097 RESID 539 (I): N 130.885 130.885 125.299 5.586 RESID 539 (I): HA 4.282 4.282 4.292 -0.010 RESID 539 (I): C 173.958 173.958 174.619 -0.661 RESID 539 (I): CA 61.171 61.171 60.175 0.996 RESID 539 (I): CB 39.901 39.901 39.622 0.279 RESID 539 (I): H 8.867 8.867 8.447 0.420 RESID 540 (V): N 125.478 125.478 127.589 -2.111 RESID 540 (V): HA 4.770 4.770 4.759 0.011 RESID 540 (V): C 174.948 174.948 175.519 -0.571 RESID 540 (V): CA 60.316 60.316 60.830 -0.514 RESID 540 (V): CB 33.691 33.691 33.477 0.214 RESID 540 (V): H 7.880 7.880 8.533 -0.653 RESID 541 (Q): N 126.082 126.082 126.150 -0.068 RESID 541 (Q): HA 4.618 4.618 4.615 0.003 RESID 541 (Q): C 174.952 174.952 174.547 0.405 RESID 541 (Q): CA 54.372 54.372 53.813 0.559 RESID 541 (Q): CB 31.571 31.571 32.533 -0.962 RESID 541 (Q): H 9.066 9.066 8.448 0.618 RESID 542 (E): N 122.178 122.178 123.065 -0.887 RESID 542 (E): HA 4.312 4.312 4.185 0.127 RESID 542 (E): C 175.419 175.419 175.780 -0.361 RESID 542 (E): CA 57.108 57.108 57.355 -0.246 RESID 542 (E): CB 31.266 31.266 29.510 1.756 RESID 542 (E): H 8.742 8.742 8.829 -0.087 N HA C CA CB H RESID 452 (M): -0.787 ----- 0.095 0.766 -1.081 0.422 RESID 453 (P): ----- -0.442 -0.510 0.731 -0.359 ----- RESID 454 (V): -1.159 -0.222 0.094 1.071 0.304 -0.696 RESID 455 (L): -0.014 -0.105 0.715 -1.409 -0.140 0.289 RESID 456 (I): -5.629 -0.013 0.273 -0.893 0.168 -0.100 RESID 457 (T): 0.168 0.124 1.061 -1.138 -1.452 0.605 RESID 458 (R): -0.862 0.140 -1.223 1.236 1.136 -0.244 RESID 459 (P): ----- -0.155 -0.489 0.098 -0.012 ----- RESID 460 (L): -5.257 -0.102 -1.977 0.791 3.063 -2.347 RESID 461 (E): 0.718 0.489 -0.541 -2.050 2.251 -0.385 RESID 462 (D): 0.204 0.350 0.849 1.198 0.076 0.042 RESID 463 (Q): -0.078 0.210 -0.711 -0.686 2.584 1.088 RESID 464 (L): 9.444 0.469 0.092 0.673 0.791 0.106 RESID 465 (V): 1.660 0.273 -0.528 -1.591 1.159 0.688 RESID 466 (M): 1.213 0.441 0.414 -1.200 -2.201 -0.093 RESID 467 (V): -1.242 -0.419 -0.609 0.383 1.584 -0.422 RESID 468 (G): -0.751 ----- 0.934 -0.075 ----- 1.077 RESID 469 (Q): -0.859 -0.122 -0.391 1.234 -0.735 -0.071 RESID 470 (R): -1.019 -0.596 0.703 0.318 0.263 -0.320 RESID 471 (V): 4.153 -0.143 -0.512 0.548 -0.059 0.196 RESID 472 (E): -1.980 0.096 0.003 0.580 -0.056 0.190 RESID 473 (F): -0.530 0.026 0.272 0.392 1.660 0.168 RESID 474 (E): -4.218 0.575 -1.233 0.316 0.529 -0.879 RESID 475 (C): 0.570 -0.196 -1.066 0.416 -0.528 0.622 RESID 476 (E): 1.991 0.197 -0.915 0.129 1.135 0.275 RESID 477 (V): -2.296 0.589 2.151 -0.433 -0.333 0.021 RESID 478 (S): -4.937 -0.121 -0.969 -0.032 -0.192 0.642 RESID 479 (E): -2.272 0.407 0.429 -0.216 2.355 -1.077 RESID 480 (E): -0.976 0.066 -0.464 1.042 0.953 0.483 RESID 481 (G): ----- ----- 0.008 0.079 ----- ----- RESID 482 (A): -0.631 0.088 0.444 -0.243 0.801 -0.011 RESID 483 (Q): 0.217 0.194 1.079 -0.306 1.244 0.048 RESID 484 (V): 0.617 0.387 0.253 -0.743 0.420 0.193 RESID 485 (K): -3.238 -0.046 -0.822 0.104 0.531 -0.554 RESID 486 (W): -0.687 0.568 0.358 -0.992 1.211 -0.001 RESID 487 (L): -2.006 -0.020 0.707 -0.293 -0.813 0.324 RESID 488 (K): -1.567 -0.278 1.051 -0.159 1.010 -0.189 RESID 489 (D): 1.987 0.062 -0.267 0.117 -0.009 0.499 RESID 490 (G): -1.881 ----- -0.767 -0.117 ----- 0.001 RESID 491 (V): 0.840 0.143 -0.138 -0.292 0.964 0.343 RESID 492 (E): 0.089 0.203 0.747 0.995 -0.509 0.052 RESID 493 (L): -1.275 0.058 -0.186 -0.194 -0.294 0.728 RESID 494 (T): -3.877 0.143 -0.327 -1.459 -0.056 -0.201 RESID 495 (R): -3.517 -0.433 0.181 1.499 0.277 -0.117 RESID 496 (E): -1.674 -0.002 -0.142 -1.660 0.288 0.136 RESID 497 (E): 0.894 0.243 1.036 1.516 0.396 0.224 RESID 498 (T): -2.153 0.140 1.954 0.598 1.270 0.356 RESID 499 (F): -1.945 0.042 -0.462 0.915 -1.335 0.294 RESID 500 (K): 3.896 -0.166 0.777 0.460 0.753 -0.194 RESID 501 (Y): -3.585 -0.326 -0.416 0.208 1.613 -0.218 RESID 502 (R): -2.159 -0.133 -0.700 0.591 0.343 0.129 RESID 503 (F): -2.874 0.399 -0.116 -2.075 1.797 -0.229 RESID 504 (K): -5.193 0.196 -0.349 0.516 2.703 -0.221 RESID 505 (K): -0.259 0.406 -1.277 -0.486 1.589 -0.107 RESID 506 (D): -2.769 -0.046 0.713 -0.912 0.074 0.757 RESID 507 (G): 4.491 ----- -0.089 1.812 ----- 0.904 RESID 508 (Q): 4.974 0.367 -2.285 0.026 0.768 0.833 RESID 509 (R): 1.528 -0.187 -0.687 1.161 -0.028 0.917 RESID 510 (H): 0.465 -0.614 0.039 1.880 2.523 -0.489 RESID 511 (H): -5.453 0.786 0.101 -1.112 1.617 0.037 RESID 512 (L): -2.516 -0.301 -0.388 0.879 -0.747 -0.466 RESID 513 (I): -1.752 0.234 1.550 0.251 0.382 0.510 RESID 514 (I): -3.719 -0.410 -0.310 -0.551 1.730 -0.216 RESID 515 (N): -1.677 -0.364 -0.404 0.820 -0.362 -0.955 RESID 516 (E): -1.413 -0.714 -0.536 -0.361 0.160 0.288 RESID 517 (A): -2.405 -0.625 1.455 1.615 -1.695 0.386 RESID 518 (M): 2.236 0.157 0.072 -0.654 1.886 1.304 RESID 519 (L): 0.881 -0.304 1.288 0.849 0.165 0.550 RESID 520 (E): -2.865 0.018 -1.202 0.150 -0.882 0.586 RESID 521 (D): -2.196 0.063 -0.377 0.298 0.063 -0.180 RESID 522 (A): 1.934 -0.160 -2.036 -0.449 0.886 0.167 RESID 523 (G): 2.147 ----- -2.300 -0.404 ----- 0.904 RESID 524 (H): -0.482 0.284 0.038 0.960 -0.533 0.599 RESID 525 (Y): 1.467 0.297 -0.402 -1.001 1.320 0.625 RESID 526 (A): -3.915 0.440 0.499 -0.422 1.214 -0.145 RESID 527 (L): -1.539 -0.216 0.634 -0.303 -1.030 0.140 RESID 528 (C): -5.259 0.404 -0.106 -1.338 3.249 -0.140 RESID 529 (T): -3.605 -0.033 -0.135 -0.520 0.634 0.669 RESID 530 (S): -0.577 0.016 0.733 -0.040 0.039 0.485 RESID 531 (G): 1.191 ----- 0.232 0.161 ----- 0.818 RESID 532 (G): 2.460 ----- -1.829 1.419 ----- -0.464 RESID 533 (Q): -4.373 0.480 -0.518 -0.035 1.381 0.060 RESID 534 (A): -1.653 0.176 0.238 -0.246 0.459 0.313 RESID 535 (L): 0.100 0.097 0.951 0.359 0.590 0.070 RESID 536 (A): -2.474 -0.080 -0.736 0.696 1.976 0.121 RESID 537 (E): 0.084 0.280 -0.208 -0.612 0.487 0.507 RESID 538 (L): -1.791 0.605 0.267 -0.585 0.777 1.097 RESID 539 (I): 5.586 -0.010 -0.661 0.996 0.279 0.420 RESID 540 (V): -2.111 0.011 -0.571 -0.514 0.214 -0.653 RESID 541 (Q): -0.068 0.003 0.405 0.559 -0.962 0.618 RESID 542 (E): -0.887 0.127 -0.361 -0.246 1.756 -0.087 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 88 Average Difference: 0.803 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 98 Average Difference: -0.090 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 92 Average Difference: 0.086 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 92 Average Difference: -0.068 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 85 Average Difference: -0.541 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 88 Average Difference: -0.142 +/- 0.550 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.618 0.038 RESID 451 (H): C 174.793 174.793 174.138 0.655 RESID 451 (H): CA 55.947 55.947 55.464 0.483 RESID 451 (H): CB 29.903 29.903 29.183 0.720 RESID 452 (M): N 123.193 123.193 124.487 -1.294 RESID 452 (M): C 173.991 173.991 173.675 0.316 RESID 452 (M): CA 53.192 53.192 52.891 0.301 RESID 452 (M): CB 31.977 31.977 33.138 -1.161 RESID 452 (M): H 8.342 8.342 7.910 0.432 RESID 453 (P): HA 4.293 4.293 4.459 -0.166 RESID 453 (P): C 175.733 175.733 176.023 -0.290 RESID 453 (P): CA 62.734 62.734 62.085 0.649 RESID 453 (P): CB 32.139 32.139 32.140 -0.001 RESID 454 (V): N 122.227 122.227 124.188 -1.961 RESID 454 (V): HA 3.732 3.732 4.167 -0.435 RESID 454 (V): C 175.296 175.296 175.779 -0.483 RESID 454 (V): CA 63.126 63.126 61.889 1.237 RESID 454 (V): CB 32.085 32.085 31.361 0.724 RESID 454 (V): H 7.799 7.799 8.390 -0.591 RESID 455 (L): N 129.419 129.419 129.652 -0.233 RESID 455 (L): HA 4.435 4.435 4.696 -0.261 RESID 455 (L): C 176.294 176.294 175.642 0.652 RESID 455 (L): CA 52.797 52.797 53.266 -0.469 RESID 455 (L): CB 43.631 43.631 44.950 -1.319 RESID 455 (L): H 8.571 8.571 8.282 0.289 RESID 456 (I): N 120.867 120.867 126.564 -5.697 RESID 456 (I): HA 4.229 4.229 4.210 0.019 RESID 456 (I): C 176.619 176.619 176.049 0.570 RESID 456 (I): CA 60.780 60.780 62.009 -1.229 RESID 456 (I): CB 36.796 36.796 36.891 -0.095 RESID 456 (I): H 8.507 8.507 8.596 -0.089 RESID 457 (T): N 120.915 120.915 122.288 -1.373 RESID 457 (T): HA 4.285 4.285 4.278 0.007 RESID 457 (T): C 175.963 175.963 174.425 1.538 RESID 457 (T): CA 62.753 62.753 63.592 -0.839 RESID 457 (T): CB 67.879 67.879 69.403 -1.524 RESID 457 (T): H 8.657 8.657 8.607 0.050 RESID 458 (R): N 122.699 122.699 121.683 1.016 RESID 458 (R): HA 4.923 4.923 4.798 0.125 RESID 458 (R): C 173.213 173.213 173.571 -0.358 RESID 458 (R): CA 53.918 53.918 52.669 1.248 RESID 458 (R): CB 32.559 32.559 31.771 0.788 RESID 458 (R): H 7.552 7.552 7.594 -0.042 RESID 459 (P): HA 4.298 4.298 4.346 -0.048 RESID 459 (P): C 175.741 175.741 176.344 -0.603 RESID 459 (P): CA 62.575 62.575 62.646 -0.071 RESID 459 (P): CB 32.551 32.551 32.015 0.536 RESID 460 (L): N 115.474 115.474 120.481 -5.007 RESID 460 (L): HA 4.563 4.563 4.867 -0.304 RESID 460 (L): C 176.142 176.142 178.254 -2.112 RESID 460 (L): CA 55.013 55.013 54.116 0.897 RESID 460 (L): CB 45.292 45.292 42.292 2.999 RESID 460 (L): H 6.157 6.157 8.351 -2.194 RESID 461 (E): N 120.613 120.613 119.978 0.635 RESID 461 (E): HA 4.795 4.795 4.217 0.578 RESID 461 (E): C 175.540 175.540 176.528 -0.988 RESID 461 (E): CA 54.657 54.657 56.775 -2.118 RESID 461 (E): CB 32.600 32.600 30.631 1.969 RESID 461 (E): H 8.387 8.387 8.781 -0.394 RESID 462 (D): N 122.579 122.579 122.030 0.549 RESID 462 (D): HA 5.031 5.031 4.664 0.367 RESID 462 (D): C 176.359 176.359 175.418 0.941 RESID 462 (D): CA 55.433 55.433 54.131 1.302 RESID 462 (D): CB 41.069 41.069 40.933 0.136 RESID 462 (D): H 8.599 8.599 8.560 0.039 RESID 463 (Q): N 117.028 117.028 117.732 -0.704 RESID 463 (Q): HA 4.667 4.667 4.477 0.190 RESID 463 (Q): C 173.563 173.563 174.280 -0.717 RESID 463 (Q): CA 54.227 54.227 54.920 -0.694 RESID 463 (Q): CB 33.204 33.204 30.774 2.430 RESID 463 (Q): H 8.755 8.755 7.622 1.133 RESID 464 (L): N 127.581 127.581 118.814 8.767 RESID 464 (L): HA 5.307 5.307 4.815 0.492 RESID 464 (L): C 175.838 175.838 175.870 -0.032 RESID 464 (L): CA 54.667 54.667 53.979 0.688 RESID 464 (L): CB 44.018 44.018 43.165 0.853 RESID 464 (L): H 8.415 8.415 8.282 0.133 RESID 465 (V): N 119.279 119.279 115.015 4.264 RESID 465 (V): HA 4.774 4.774 4.488 0.286 RESID 465 (V): C 173.711 173.711 174.508 -0.797 RESID 465 (V): CA 58.517 58.517 59.439 -0.922 RESID 465 (V): CB 36.110 36.110 35.293 0.817 RESID 465 (V): H 8.695 8.695 8.666 0.029 RESID 466 (M): N 119.214 119.214 118.371 0.843 RESID 466 (M): HA 5.247 5.247 4.952 0.295 RESID 466 (M): C 176.491 176.491 177.023 -0.532 RESID 466 (M): CA 52.783 52.783 53.589 -0.806 RESID 466 (M): CB 33.609 33.609 34.908 -1.299 RESID 466 (M): H 8.073 8.073 8.232 -0.159 RESID 467 (V): N 119.566 119.566 117.486 2.080 RESID 467 (V): HA 3.420 3.420 4.173 -0.753 RESID 467 (V): C 176.899 176.899 177.261 -0.362 RESID 467 (V): CA 64.475 64.475 62.507 1.968 RESID 467 (V): CB 32.180 32.180 31.536 0.644 RESID 467 (V): H 7.891 7.891 8.026 -0.135 RESID 468 (G): N 115.391 115.391 113.247 2.144 RESID 468 (G): C 174.446 174.446 173.336 1.110 RESID 468 (G): CA 44.690 44.690 45.009 -0.319 RESID 468 (G): H 9.784 9.784 8.662 1.122 RESID 469 (Q): N 120.312 120.312 120.486 -0.174 RESID 469 (Q): HA 4.396 4.396 4.512 -0.116 RESID 469 (Q): C 174.534 174.534 175.183 -0.649 RESID 469 (Q): CA 55.882 55.882 54.443 1.440 RESID 469 (Q): CB 30.330 30.330 31.132 -0.802 RESID 469 (Q): H 7.948 7.948 7.398 0.550 RESID 470 (R): N 122.876 122.876 123.934 -1.058 RESID 470 (R): HA 4.559 4.559 4.965 -0.406 RESID 470 (R): C 175.944 175.944 175.878 0.066 RESID 470 (R): CA 55.425 55.425 55.946 -0.521 RESID 470 (R): CB 31.418 31.418 30.517 0.901 RESID 470 (R): H 8.133 8.133 8.428 -0.295 RESID 471 (V): N 126.868 126.868 124.364 2.504 RESID 471 (V): HA 4.125 4.125 4.283 -0.158 RESID 471 (V): C 173.258 173.258 175.081 -1.823 RESID 471 (V): CA 60.324 60.324 61.339 -1.015 RESID 471 (V): CB 34.719 34.719 34.000 0.719 RESID 471 (V): H 8.809 8.809 8.665 0.144 RESID 472 (E): N 126.535 126.535 125.551 0.984 RESID 472 (E): HA 5.064 5.064 5.065 -0.001 RESID 472 (E): C 175.149 175.149 175.373 -0.224 RESID 472 (E): CA 54.581 54.581 54.950 -0.369 RESID 472 (E): CB 32.264 32.264 31.673 0.591 RESID 472 (E): H 8.650 8.650 8.562 0.088 RESID 473 (F): N 125.481 125.481 125.588 -0.107 RESID 473 (F): HA 4.731 4.731 4.725 0.006 RESID 473 (F): C 175.039 175.039 174.644 0.395 RESID 473 (F): CA 57.568 57.568 57.323 0.245 RESID 473 (F): CB 41.957 41.957 41.721 0.235 RESID 473 (F): H 9.269 9.269 9.252 0.017 RESID 474 (E): N 120.740 120.740 124.451 -3.711 RESID 474 (E): HA 5.345 5.345 4.950 0.395 RESID 474 (E): C 174.352 174.352 175.334 -0.982 RESID 474 (E): CA 54.701 54.701 54.530 0.171 RESID 474 (E): CB 33.357 33.357 33.021 0.336 RESID 474 (E): H 8.464 8.464 9.018 -0.554 RESID 475 (C): N 121.489 121.489 122.452 -0.963 RESID 475 (C): HA 4.808 4.808 5.408 -0.600 RESID 475 (C): C 172.098 172.098 173.432 -1.334 RESID 475 (C): CA 56.609 56.609 56.069 0.540 RESID 475 (C): CB 30.959 30.959 30.381 0.578 RESID 475 (C): H 8.975 8.975 8.401 0.574 RESID 476 (E): N 123.429 123.429 124.713 -1.284 RESID 476 (E): HA 5.508 5.508 5.139 0.369 RESID 476 (E): C 175.188 175.188 175.996 -0.808 RESID 476 (E): CA 55.034 55.034 55.185 -0.151 RESID 476 (E): CB 34.226 34.226 32.328 1.898 RESID 476 (E): H 8.550 8.550 8.280 0.270 RESID 477 (V): N 116.564 116.564 117.681 -1.117 RESID 477 (V): HA 5.411 5.411 5.149 0.262 RESID 477 (V): C 177.337 177.337 175.163 2.174 RESID 477 (V): CA 58.807 58.807 58.904 -0.097 RESID 477 (V): CB 33.847 33.847 35.231 -1.384 RESID 477 (V): H 8.713 8.713 8.629 0.084 RESID 478 (S): N 111.232 111.232 114.396 -3.164 RESID 478 (S): HA 4.040 4.040 4.246 -0.206 RESID 478 (S): C 173.819 173.819 174.992 -1.173 RESID 478 (S): CA 61.120 61.120 60.227 0.893 RESID 478 (S): CB 63.537 63.537 64.020 -0.483 RESID 478 (S): H 8.756 8.756 8.021 0.735 RESID 479 (E): N 116.963 116.963 121.655 -4.692 RESID 479 (E): HA 4.846 4.846 4.394 0.452 RESID 479 (E): C 175.936 175.936 175.637 0.299 RESID 479 (E): CA 54.505 54.505 54.823 -0.318 RESID 479 (E): CB 33.938 33.938 30.878 3.060 RESID 479 (E): H 6.771 6.771 7.909 -1.138 RESID 480 (E): N 124.445 124.445 125.909 -1.464 RESID 480 (E): HA 4.402 4.402 4.246 0.156 RESID 480 (E): C 176.539 176.539 176.800 -0.261 RESID 480 (E): CA 57.860 57.860 56.565 1.295 RESID 480 (E): CB 30.072 30.072 29.494 0.578 RESID 480 (E): H 9.224 9.224 8.841 0.383 RESID 481 (G): C 174.358 174.358 174.518 -0.160 RESID 481 (G): CA 45.799 45.799 45.337 0.462 RESID 482 (A): N 121.272 121.272 123.202 -1.930 RESID 482 (A): HA 4.369 4.369 4.559 -0.190 RESID 482 (A): C 177.182 177.182 177.130 0.052 RESID 482 (A): CA 52.389 52.389 52.264 0.125 RESID 482 (A): CB 20.558 20.558 19.875 0.683 RESID 482 (A): H 7.407 7.407 7.362 0.045 RESID 483 (Q): N 121.348 121.348 122.664 -1.316 RESID 483 (Q): HA 4.434 4.434 4.359 0.075 RESID 483 (Q): C 175.702 175.702 174.551 1.151 RESID 483 (Q): CA 55.355 55.355 55.309 0.046 RESID 483 (Q): CB 28.785 28.785 28.218 0.567 RESID 483 (Q): H 8.508 8.508 8.715 -0.207 RESID 484 (V): N 118.367 118.367 119.302 -0.935 RESID 484 (V): HA 4.907 4.907 4.480 0.427 RESID 484 (V): C 174.865 174.865 174.578 0.287 RESID 484 (V): CA 58.403 58.403 59.984 -1.581 RESID 484 (V): CB 34.477 34.477 35.107 -0.630 RESID 484 (V): H 8.269 8.269 7.973 0.296 RESID 485 (K): N 119.929 119.929 119.684 0.245 RESID 485 (K): HA 4.586 4.586 4.706 -0.120 RESID 485 (K): C 173.947 173.947 174.978 -1.031 RESID 485 (K): CA 54.986 54.986 54.562 0.423 RESID 485 (K): CB 36.634 36.634 35.639 0.995 RESID 485 (K): H 8.013 8.013 8.192 -0.179 RESID 486 (W): N 123.614 123.614 120.552 3.062 RESID 486 (W): HA 5.602 5.602 4.843 0.759 RESID 486 (W): C 175.998 175.998 175.532 0.466 RESID 486 (W): CA 55.808 55.808 56.812 -1.004 RESID 486 (W): CB 32.003 32.003 31.006 0.997 RESID 486 (W): H 8.776 8.776 8.832 -0.056 RESID 487 (L): N 121.275 121.275 123.815 -2.540 RESID 487 (L): HA 5.181 5.181 5.030 0.151 RESID 487 (L): C 175.805 175.805 175.033 0.772 RESID 487 (L): CA 53.541 53.541 54.065 -0.524 RESID 487 (L): CB 46.105 46.105 45.772 0.333 RESID 487 (L): H 9.581 9.581 9.157 0.424 RESID 488 (K): N 119.146 119.146 123.412 -4.266 RESID 488 (K): HA 4.439 4.439 4.472 -0.033 RESID 488 (K): C 176.682 176.682 176.166 0.516 RESID 488 (K): CA 55.102 55.102 54.744 0.358 RESID 488 (K): CB 35.535 35.535 33.730 1.805 RESID 488 (K): H 8.681 8.681 9.074 -0.393 RESID 489 (D): N 130.284 130.284 128.332 1.952 RESID 489 (D): HA 4.361 4.361 4.350 0.011 RESID 489 (D): C 176.145 176.145 176.209 -0.064 RESID 489 (D): CA 55.968 55.968 55.535 0.433 RESID 489 (D): CB 40.051 40.051 40.095 -0.044 RESID 489 (D): H 9.860 9.860 9.376 0.484 RESID 490 (G): N 101.712 101.712 103.500 -1.788 RESID 490 (G): C 173.542 173.542 174.058 -0.516 RESID 490 (G): CA 45.240 45.240 45.063 0.177 RESID 490 (G): H 8.668 8.668 8.696 -0.028 RESID 491 (V): N 123.365 123.365 122.788 0.577 RESID 491 (V): HA 4.168 4.168 4.122 0.046 RESID 491 (V): C 175.179 175.179 174.811 0.368 RESID 491 (V): CA 61.629 61.629 61.404 0.225 RESID 491 (V): CB 33.515 33.515 32.812 0.702 RESID 491 (V): H 7.917 7.917 7.630 0.287 RESID 492 (E): N 127.979 127.979 128.438 -0.459 RESID 492 (E): HA 4.395 4.395 4.369 0.026 RESID 492 (E): C 176.695 176.695 176.099 0.596 RESID 492 (E): CA 57.585 57.585 56.227 1.358 RESID 492 (E): CB 29.870 29.870 30.407 -0.537 RESID 492 (E): H 8.759 8.759 8.769 -0.010 RESID 493 (L): N 127.568 127.568 128.985 -1.417 RESID 493 (L): HA 4.539 4.539 4.493 0.046 RESID 493 (L): C 176.807 176.807 176.980 -0.173 RESID 493 (L): CA 54.305 54.305 54.360 -0.055 RESID 493 (L): CB 41.768 41.768 42.102 -0.334 RESID 493 (L): H 8.884 8.884 8.745 0.139 RESID 494 (T): N 115.006 115.006 118.896 -3.890 RESID 494 (T): HA 4.462 4.462 4.342 0.120 RESID 494 (T): C 174.638 174.638 174.616 0.022 RESID 494 (T): CA 61.263 61.263 61.923 -0.660 RESID 494 (T): CB 70.112 70.112 69.734 0.378 RESID 494 (T): H 8.315 8.315 8.539 -0.224 RESID 495 (R): N 121.376 121.376 124.035 -2.659 RESID 495 (R): HA 4.236 4.236 4.749 -0.513 RESID 495 (R): C 176.661 176.661 176.574 0.087 RESID 495 (R): CA 56.528 56.528 55.335 1.193 RESID 495 (R): CB 29.747 29.747 29.562 0.184 RESID 495 (R): H 8.442 8.442 8.437 0.005 RESID 496 (E): N 120.213 120.213 119.466 0.747 RESID 496 (E): HA 4.300 4.300 4.325 -0.025 RESID 496 (E): C 176.615 176.615 176.328 0.287 RESID 496 (E): CA 57.036 57.036 57.791 -0.755 RESID 496 (E): CB 30.369 30.369 30.334 0.035 RESID 496 (E): H 8.230 8.230 8.017 0.213 RESID 497 (E): N 120.969 120.969 118.059 2.910 RESID 497 (E): HA 4.432 4.432 4.487 -0.056 RESID 497 (E): C 176.587 176.587 175.038 1.549 RESID 497 (E): CA 56.731 56.731 55.623 1.108 RESID 497 (E): CB 29.467 29.467 31.687 -2.220 RESID 497 (E): H 8.286 8.286 7.848 0.438 RESID 498 (T): N 114.281 114.281 113.929 0.352 RESID 498 (T): HA 4.540 4.540 4.658 -0.118 RESID 498 (T): C 174.512 174.512 173.226 1.286 RESID 498 (T): CA 61.494 61.494 61.404 0.090 RESID 498 (T): CB 70.298 70.298 70.032 0.266 RESID 498 (T): H 8.192 8.192 7.908 0.284 RESID 499 (F): N 119.424 119.424 122.724 -3.300 RESID 499 (F): HA 4.557 4.557 4.611 -0.054 RESID 499 (F): C 176.196 176.196 176.566 -0.370 RESID 499 (F): CA 58.536 58.536 59.090 -0.554 RESID 499 (F): CB 38.497 38.497 39.889 -1.392 RESID 499 (F): H 8.191 8.191 8.541 -0.350 RESID 500 (K): N 120.866 120.866 117.849 3.017 RESID 500 (K): HA 4.011 4.011 4.146 -0.135 RESID 500 (K): C 175.712 175.712 174.822 0.890 RESID 500 (K): CA 57.773 57.773 57.874 -0.101 RESID 500 (K): CB 33.363 33.363 33.020 0.343 RESID 500 (K): H 7.848 7.848 8.242 -0.394 RESID 501 (Y): N 114.937 114.937 115.840 -0.903 RESID 501 (Y): HA 5.313 5.313 5.552 -0.239 RESID 501 (Y): C 175.113 175.113 174.677 0.436 RESID 501 (Y): CA 55.044 55.044 55.985 -0.941 RESID 501 (Y): CB 41.727 41.727 41.963 -0.236 RESID 501 (Y): H 7.214 7.214 7.364 -0.150 RESID 502 (R): N 119.116 119.116 118.242 0.874 RESID 502 (R): HA 4.543 4.543 4.530 0.013 RESID 502 (R): C 173.549 173.549 174.119 -0.570 RESID 502 (R): CA 54.462 54.462 54.662 -0.200 RESID 502 (R): CB 32.980 32.980 33.741 -0.761 RESID 502 (R): H 8.663 8.663 8.067 0.596 RESID 503 (F): N 121.105 121.105 125.214 -4.109 RESID 503 (F): HA 5.281 5.281 4.929 0.352 RESID 503 (F): C 176.268 176.268 176.275 -0.007 RESID 503 (F): CA 55.736 55.736 57.645 -1.909 RESID 503 (F): CB 41.345 41.345 39.392 1.953 RESID 503 (F): H 8.691 8.691 8.672 0.019 RESID 504 (K): N 121.191 121.191 126.459 -5.268 RESID 504 (K): HA 4.892 4.892 4.734 0.158 RESID 504 (K): C 174.929 174.929 175.327 -0.398 RESID 504 (K): CA 55.269 55.269 55.040 0.229 RESID 504 (K): CB 36.405 36.405 33.983 2.422 RESID 504 (K): H 8.914 8.914 8.952 -0.038 RESID 505 (K): N 126.575 126.575 126.168 0.407 RESID 505 (K): HA 4.860 4.860 4.154 0.706 RESID 505 (K): C 174.542 174.542 176.112 -1.570 RESID 505 (K): CA 55.484 55.484 56.393 -0.909 RESID 505 (K): CB 34.831 34.831 33.172 1.659 RESID 505 (K): H 8.822 8.822 8.861 -0.039 RESID 506 (D): N 125.932 125.932 128.284 -2.352 RESID 506 (D): HA 4.814 4.814 4.829 -0.014 RESID 506 (D): C 176.075 176.075 175.885 0.190 RESID 506 (D): CA 52.597 52.597 53.562 -0.965 RESID 506 (D): CB 41.813 41.813 42.062 -0.249 RESID 506 (D): H 8.911 8.911 8.133 0.778 RESID 507 (G): N 114.443 114.443 111.668 2.775 RESID 507 (G): C 175.318 175.318 175.142 0.176 RESID 507 (G): CA 47.542 47.542 46.371 1.171 RESID 507 (G): H 8.989 8.989 8.329 0.660 RESID 508 (Q): N 128.587 128.587 123.889 4.698 RESID 508 (Q): HA 4.546 4.546 4.421 0.125 RESID 508 (Q): C 174.087 174.087 175.795 -1.708 RESID 508 (Q): CA 57.107 57.107 56.444 0.663 RESID 508 (Q): CB 30.198 30.198 29.060 1.138 RESID 508 (Q): H 9.426 9.426 8.589 0.837 RESID 509 (R): N 120.282 120.282 117.726 2.556 RESID 509 (R): HA 4.971 4.971 5.400 -0.429 RESID 509 (R): C 174.531 174.531 174.521 0.010 RESID 509 (R): CA 56.149 56.149 53.932 2.217 RESID 509 (R): CB 31.984 31.984 33.718 -1.734 RESID 509 (R): H 8.185 8.185 7.645 0.540 RESID 510 (H): N 122.738 122.738 119.598 3.140 RESID 510 (H): HA 5.128 5.128 5.386 -0.258 RESID 510 (H): C 174.763 174.763 174.740 0.023 RESID 510 (H): CA 56.499 56.499 54.480 2.019 RESID 510 (H): CB 35.219 35.219 32.913 2.306 RESID 510 (H): H 8.766 8.766 9.038 -0.272 RESID 511 (H): N 118.975 118.975 124.316 -5.341 RESID 511 (H): HA 6.074 6.074 5.235 0.839 RESID 511 (H): C 173.805 173.805 173.796 0.009 RESID 511 (H): CA 53.886 53.886 55.244 -1.358 RESID 511 (H): CB 33.159 33.159 30.583 2.576 RESID 511 (H): H 9.314 9.314 9.220 0.094 RESID 512 (L): N 125.887 125.887 128.395 -2.508 RESID 512 (L): HA 4.382 4.382 4.720 -0.338 RESID 512 (L): C 174.018 174.018 174.257 -0.239 RESID 512 (L): CA 54.038 54.038 53.379 0.659 RESID 512 (L): CB 42.246 42.246 43.531 -1.285 RESID 512 (L): H 8.403 8.403 8.847 -0.444 RESID 513 (I): N 127.359 127.359 128.683 -1.324 RESID 513 (I): HA 4.953 4.953 5.035 -0.082 RESID 513 (I): C 175.456 175.456 173.972 1.484 RESID 513 (I): CA 59.184 59.184 58.518 0.666 RESID 513 (I): CB 40.899 40.899 41.264 -0.365 RESID 513 (I): H 8.885 8.885 8.187 0.698 RESID 514 (I): N 126.969 126.969 130.282 -3.313 RESID 514 (I): HA 4.391 4.391 4.846 -0.455 RESID 514 (I): C 175.544 175.544 175.982 -0.438 RESID 514 (I): CA 60.181 60.181 60.432 -0.251 RESID 514 (I): CB 39.580 39.580 38.067 1.513 RESID 514 (I): H 8.929 8.929 8.988 -0.059 RESID 515 (N): N 124.537 124.537 126.819 -2.282 RESID 515 (N): HA 4.187 4.187 4.565 -0.378 RESID 515 (N): C 174.955 174.955 175.394 -0.439 RESID 515 (N): CA 57.082 57.082 55.332 1.750 RESID 515 (N): CB 38.847 38.847 39.059 -0.212 RESID 515 (N): H 8.112 8.112 9.008 -0.896 RESID 516 (E): N 117.395 117.395 119.824 -2.429 RESID 516 (E): HA 3.780 3.780 4.465 -0.685 RESID 516 (E): C 173.992 173.992 174.499 -0.507 RESID 516 (E): CA 55.067 55.067 55.250 -0.183 RESID 516 (E): CB 31.592 31.592 31.018 0.574 RESID 516 (E): H 8.156 8.156 7.489 0.667 RESID 517 (A): N 125.988 125.988 128.748 -2.760 RESID 517 (A): HA 4.145 4.145 4.662 -0.517 RESID 517 (A): C 177.314 177.314 176.094 1.220 RESID 517 (A): CA 53.495 53.495 51.148 2.347 RESID 517 (A): CB 18.842 18.842 20.931 -2.089 RESID 517 (A): H 8.703 8.703 8.553 0.150 RESID 518 (M): N 123.199 123.199 120.210 2.989 RESID 518 (M): HA 4.845 4.845 4.813 0.032 RESID 518 (M): C 177.647 177.647 176.252 1.395 RESID 518 (M): CA 53.070 53.070 53.328 -0.258 RESID 518 (M): CB 35.877 35.877 36.105 -0.228 RESID 518 (M): H 9.802 9.802 8.650 1.152 RESID 519 (L): N 123.266 123.266 122.161 1.105 RESID 519 (L): HA 3.822 3.822 4.115 -0.293 RESID 519 (L): C 180.760 180.760 179.359 1.401 RESID 519 (L): CA 59.358 59.358 58.565 0.793 RESID 519 (L): CB 40.910 40.910 40.719 0.191 RESID 519 (L): H 9.097 9.097 8.523 0.574 RESID 520 (E): N 115.379 115.379 117.048 -1.669 RESID 520 (E): HA 4.243 4.243 4.196 0.047 RESID 520 (E): C 176.447 176.447 176.733 -0.286 RESID 520 (E): CA 58.255 58.255 57.544 0.711 RESID 520 (E): CB 28.497 28.497 29.469 -0.972 RESID 520 (E): H 9.071 9.071 8.408 0.663 RESID 521 (D): N 117.057 117.057 117.740 -0.683 RESID 521 (D): HA 4.650 4.650 4.545 0.105 RESID 521 (D): C 176.747 176.747 177.338 -0.591 RESID 521 (D): CA 55.790 55.790 55.515 0.275 RESID 521 (D): CB 40.882 40.882 40.993 -0.111 RESID 521 (D): H 8.089 8.089 8.151 -0.062 RESID 522 (A): N 123.576 123.576 121.469 2.107 RESID 522 (A): HA 4.138 4.138 4.409 -0.271 RESID 522 (A): C 176.493 176.493 178.335 -1.842 RESID 522 (A): CA 53.668 53.668 53.754 -0.086 RESID 522 (A): CB 19.822 19.822 19.190 0.632 RESID 522 (A): H 7.560 7.560 7.281 0.279 RESID 523 (G): N 107.939 107.939 107.323 0.616 RESID 523 (G): C 171.581 171.581 172.802 -1.221 RESID 523 (G): CA 44.966 44.966 45.451 -0.485 RESID 523 (G): H 8.486 8.486 7.761 0.725 RESID 524 (H): N 119.624 119.624 119.353 0.271 RESID 524 (H): HA 5.284 5.284 5.195 0.089 RESID 524 (H): C 174.529 174.529 174.465 0.064 RESID 524 (H): CA 55.966 55.966 54.833 1.133 RESID 524 (H): CB 29.911 29.911 30.795 -0.884 RESID 524 (H): H 9.138 9.138 8.328 0.810 RESID 525 (Y): N 127.402 127.402 126.752 0.650 RESID 525 (Y): HA 5.188 5.188 5.016 0.172 RESID 525 (Y): C 173.765 173.765 174.548 -0.783 RESID 525 (Y): CA 57.235 57.235 58.503 -1.268 RESID 525 (Y): CB 40.847 40.847 39.416 1.431 RESID 525 (Y): H 9.571 9.571 8.343 1.228 RESID 526 (A): N 121.895 121.895 126.364 -4.469 RESID 526 (A): HA 5.595 5.595 5.096 0.499 RESID 526 (A): C 175.256 175.256 174.877 0.379 RESID 526 (A): CA 49.674 49.674 50.189 -0.515 RESID 526 (A): CB 24.106 24.106 22.512 1.594 RESID 526 (A): H 9.096 9.096 9.425 -0.329 RESID 527 (L): N 121.830 121.830 124.840 -3.010 RESID 527 (L): HA 4.566 4.566 4.255 0.311 RESID 527 (L): C 175.945 175.945 174.931 1.014 RESID 527 (L): CA 52.867 52.867 53.937 -1.070 RESID 527 (L): CB 42.946 42.946 43.282 -0.336 RESID 527 (L): H 8.164 8.164 7.910 0.254 RESID 528 (C): N 122.905 122.905 127.540 -4.635 RESID 528 (C): HA 4.983 4.983 4.576 0.407 RESID 528 (C): C 174.337 174.337 174.281 0.056 RESID 528 (C): CA 57.228 57.228 58.065 -0.837 RESID 528 (C): CB 29.887 29.887 27.002 2.885 RESID 528 (C): H 8.974 8.974 8.651 0.323 RESID 529 (T): N 116.293 116.293 117.644 -1.351 RESID 529 (T): HA 4.693 4.693 4.702 -0.009 RESID 529 (T): C 175.292 175.292 175.051 0.241 RESID 529 (T): CA 59.531 59.531 59.428 0.103 RESID 529 (T): CB 71.282 71.282 70.762 0.520 RESID 529 (T): H 8.660 8.660 7.883 0.777 RESID 530 (S): N 115.090 115.090 115.515 -0.425 RESID 530 (S): HA 4.255 4.255 4.263 -0.008 RESID 530 (S): C 175.719 175.719 174.984 0.735 RESID 530 (S): CA 59.970 59.970 59.771 0.199 RESID 530 (S): CB 62.914 62.914 62.886 0.028 RESID 530 (S): H 9.373 9.373 8.710 0.663 RESID 531 (G): N 108.629 108.629 106.720 1.909 RESID 531 (G): C 173.708 173.708 173.946 -0.238 RESID 531 (G): CA 45.032 45.032 44.713 0.319 RESID 531 (G): H 8.145 8.145 7.271 0.874 RESID 532 (G): N 109.085 109.085 107.575 1.510 RESID 532 (G): C 170.571 170.571 172.673 -2.102 RESID 532 (G): CA 45.443 45.443 43.669 1.774 RESID 532 (G): H 7.518 7.518 8.384 -0.866 RESID 533 (Q): N 116.769 116.769 120.867 -4.098 RESID 533 (Q): HA 5.329 5.329 4.735 0.594 RESID 533 (Q): C 174.087 174.087 174.668 -0.581 RESID 533 (Q): CA 54.453 54.453 54.567 -0.114 RESID 533 (Q): CB 32.474 32.474 32.248 0.225 RESID 533 (Q): H 8.302 8.302 8.239 0.063 RESID 534 (A): N 126.978 126.978 127.477 -0.499 RESID 534 (A): HA 4.845 4.845 4.607 0.238 RESID 534 (A): C 174.509 174.509 174.500 0.009 RESID 534 (A): CA 50.792 50.792 52.077 -1.284 RESID 534 (A): CB 22.023 22.023 21.601 0.422 RESID 534 (A): H 8.863 8.863 8.818 0.045 RESID 535 (L): N 122.725 122.725 122.495 0.230 RESID 535 (L): HA 5.386 5.386 5.268 0.118 RESID 535 (L): C 176.477 176.477 175.058 1.419 RESID 535 (L): CA 54.253 54.253 53.605 0.648 RESID 535 (L): CB 46.315 46.315 45.329 0.986 RESID 535 (L): H 8.438 8.438 8.255 0.183 RESID 536 (A): N 125.405 125.405 128.457 -3.052 RESID 536 (A): HA 4.740 4.740 4.827 -0.087 RESID 536 (A): C 174.310 174.310 174.793 -0.483 RESID 536 (A): CA 51.928 51.928 51.304 0.624 RESID 536 (A): CB 24.477 24.477 22.728 1.749 RESID 536 (A): H 9.336 9.336 9.152 0.184 RESID 537 (E): N 121.895 121.895 120.664 1.231 RESID 537 (E): HA 4.919 4.919 4.664 0.255 RESID 537 (E): C 174.790 174.790 174.945 -0.155 RESID 537 (E): CA 54.758 54.758 55.554 -0.796 RESID 537 (E): CB 32.505 32.505 32.673 -0.168 RESID 537 (E): H 9.296 9.296 8.808 0.488 RESID 538 (L): N 125.064 125.064 129.300 -4.236 RESID 538 (L): HA 5.365 5.365 4.817 0.548 RESID 538 (L): C 175.931 175.931 175.484 0.447 RESID 538 (L): CA 53.389 53.389 54.098 -0.709 RESID 538 (L): CB 45.315 45.315 44.043 1.272 RESID 538 (L): H 9.274 9.274 7.968 1.306 RESID 539 (I): N 130.885 130.885 127.422 3.463 RESID 539 (I): HA 4.282 4.282 4.338 -0.056 RESID 539 (I): C 173.958 173.958 174.435 -0.477 RESID 539 (I): CA 61.171 61.171 60.559 0.612 RESID 539 (I): CB 39.901 39.901 39.345 0.556 RESID 539 (I): H 8.867 8.867 8.630 0.237 RESID 540 (V): N 125.478 125.478 127.189 -1.711 RESID 540 (V): HA 4.770 4.770 5.236 -0.466 RESID 540 (V): C 174.948 174.948 175.941 -0.993 RESID 540 (V): CA 60.316 60.316 60.779 -0.463 RESID 540 (V): CB 33.691 33.691 33.752 -0.060 RESID 540 (V): H 7.880 7.880 8.643 -0.763 RESID 541 (Q): N 126.082 126.082 125.742 0.340 RESID 541 (Q): HA 4.618 4.618 4.625 -0.007 RESID 541 (Q): C 174.952 174.952 174.529 0.423 RESID 541 (Q): CA 54.372 54.372 53.581 0.791 RESID 541 (Q): CB 31.571 31.571 31.488 0.083 RESID 541 (Q): H 9.066 9.066 8.207 0.859 RESID 542 (E): N 122.178 122.178 121.806 0.372 RESID 542 (E): HA 4.312 4.312 4.312 -0.000 RESID 542 (E): C 175.419 175.419 175.962 -0.543 RESID 542 (E): CA 57.108 57.108 56.777 0.331 RESID 542 (E): CB 31.266 31.266 28.786 2.480 RESID 542 (E): H 8.742 8.742 8.755 -0.013 N HA C CA CB H RESID 452 (M): -1.294 ----- 0.316 0.301 -1.161 0.432 RESID 453 (P): ----- -0.166 -0.290 0.649 -0.001 ----- RESID 454 (V): -1.961 -0.435 -0.483 1.237 0.724 -0.591 RESID 455 (L): -0.233 -0.261 0.652 -0.469 -1.319 0.289 RESID 456 (I): -5.697 0.019 0.570 -1.229 -0.095 -0.089 RESID 457 (T): -1.373 0.007 1.538 -0.839 -1.524 0.050 RESID 458 (R): 1.016 0.125 -0.358 1.248 0.788 -0.042 RESID 459 (P): ----- -0.048 -0.603 -0.071 0.536 ----- RESID 460 (L): -5.007 -0.304 -2.112 0.897 2.999 -2.194 RESID 461 (E): 0.635 0.578 -0.988 -2.118 1.969 -0.394 RESID 462 (D): 0.549 0.367 0.941 1.302 0.136 0.039 RESID 463 (Q): -0.704 0.190 -0.717 -0.694 2.430 1.133 RESID 464 (L): 8.767 0.492 -0.032 0.688 0.853 0.133 RESID 465 (V): 4.264 0.286 -0.797 -0.922 0.817 0.029 RESID 466 (M): 0.843 0.295 -0.532 -0.806 -1.299 -0.159 RESID 467 (V): 2.080 -0.753 -0.362 1.968 0.644 -0.135 RESID 468 (G): 2.144 ----- 1.110 -0.319 ----- 1.122 RESID 469 (Q): -0.174 -0.116 -0.649 1.440 -0.802 0.550 RESID 470 (R): -1.058 -0.406 0.066 -0.521 0.901 -0.295 RESID 471 (V): 2.504 -0.158 -1.823 -1.015 0.719 0.144 RESID 472 (E): 0.984 -0.001 -0.224 -0.369 0.591 0.088 RESID 473 (F): -0.107 0.006 0.395 0.245 0.235 0.017 RESID 474 (E): -3.711 0.395 -0.982 0.171 0.336 -0.554 RESID 475 (C): -0.963 -0.600 -1.334 0.540 0.578 0.574 RESID 476 (E): -1.284 0.369 -0.808 -0.151 1.898 0.270 RESID 477 (V): -1.117 0.262 2.174 -0.097 -1.384 0.084 RESID 478 (S): -3.164 -0.206 -1.173 0.893 -0.483 0.735 RESID 479 (E): -4.692 0.452 0.299 -0.318 3.060 -1.138 RESID 480 (E): -1.464 0.156 -0.261 1.295 0.578 0.383 RESID 481 (G): ----- ----- -0.160 0.462 ----- ----- RESID 482 (A): -1.930 -0.190 0.052 0.125 0.683 0.045 RESID 483 (Q): -1.316 0.075 1.151 0.046 0.567 -0.207 RESID 484 (V): -0.935 0.427 0.287 -1.581 -0.630 0.296 RESID 485 (K): 0.245 -0.120 -1.031 0.423 0.995 -0.179 RESID 486 (W): 3.062 0.759 0.466 -1.004 0.997 -0.056 RESID 487 (L): -2.540 0.151 0.772 -0.524 0.333 0.424 RESID 488 (K): -4.266 -0.033 0.516 0.358 1.805 -0.393 RESID 489 (D): 1.952 0.011 -0.064 0.433 -0.044 0.484 RESID 490 (G): -1.788 ----- -0.516 0.177 ----- -0.028 RESID 491 (V): 0.577 0.046 0.368 0.225 0.702 0.287 RESID 492 (E): -0.459 0.026 0.596 1.358 -0.537 -0.010 RESID 493 (L): -1.417 0.046 -0.173 -0.055 -0.334 0.139 RESID 494 (T): -3.890 0.120 0.022 -0.660 0.378 -0.224 RESID 495 (R): -2.659 -0.513 0.087 1.193 0.184 0.005 RESID 496 (E): 0.747 -0.025 0.287 -0.755 0.035 0.213 RESID 497 (E): 2.910 -0.056 1.549 1.108 -2.220 0.438 RESID 498 (T): 0.352 -0.118 1.286 0.090 0.266 0.284 RESID 499 (F): -3.300 -0.054 -0.370 -0.554 -1.392 -0.350 RESID 500 (K): 3.017 -0.135 0.890 -0.101 0.343 -0.394 RESID 501 (Y): -0.903 -0.239 0.436 -0.941 -0.236 -0.150 RESID 502 (R): 0.874 0.013 -0.570 -0.200 -0.761 0.596 RESID 503 (F): -4.109 0.352 -0.007 -1.909 1.953 0.019 RESID 504 (K): -5.268 0.158 -0.398 0.229 2.422 -0.038 RESID 505 (K): 0.407 0.706 -1.570 -0.909 1.659 -0.039 RESID 506 (D): -2.352 -0.014 0.190 -0.965 -0.249 0.778 RESID 507 (G): 2.775 ----- 0.176 1.171 ----- 0.660 RESID 508 (Q): 4.698 0.125 -1.708 0.663 1.138 0.837 RESID 509 (R): 2.556 -0.429 0.010 2.217 -1.734 0.540 RESID 510 (H): 3.140 -0.258 0.023 2.019 2.306 -0.272 RESID 511 (H): -5.341 0.839 0.009 -1.358 2.576 0.094 RESID 512 (L): -2.508 -0.338 -0.239 0.659 -1.285 -0.444 RESID 513 (I): -1.324 -0.082 1.484 0.666 -0.365 0.698 RESID 514 (I): -3.313 -0.455 -0.438 -0.251 1.513 -0.059 RESID 515 (N): -2.282 -0.378 -0.439 1.750 -0.212 -0.896 RESID 516 (E): -2.429 -0.685 -0.507 -0.183 0.574 0.667 RESID 517 (A): -2.760 -0.517 1.220 2.347 -2.089 0.150 RESID 518 (M): 2.989 0.032 1.395 -0.258 -0.228 1.152 RESID 519 (L): 1.105 -0.293 1.401 0.793 0.191 0.574 RESID 520 (E): -1.669 0.047 -0.286 0.711 -0.972 0.663 RESID 521 (D): -0.683 0.105 -0.591 0.275 -0.111 -0.062 RESID 522 (A): 2.107 -0.271 -1.842 -0.086 0.632 0.279 RESID 523 (G): 0.616 ----- -1.221 -0.485 ----- 0.725 RESID 524 (H): 0.271 0.089 0.064 1.133 -0.884 0.810 RESID 525 (Y): 0.650 0.172 -0.783 -1.268 1.431 1.228 RESID 526 (A): -4.469 0.499 0.379 -0.515 1.594 -0.329 RESID 527 (L): -3.010 0.311 1.014 -1.070 -0.336 0.254 RESID 528 (C): -4.635 0.407 0.056 -0.837 2.885 0.323 RESID 529 (T): -1.351 -0.009 0.241 0.103 0.520 0.777 RESID 530 (S): -0.425 -0.008 0.735 0.199 0.028 0.663 RESID 531 (G): 1.909 ----- -0.238 0.319 ----- 0.874 RESID 532 (G): 1.510 ----- -2.102 1.774 ----- -0.866 RESID 533 (Q): -4.098 0.594 -0.581 -0.114 0.225 0.063 RESID 534 (A): -0.499 0.238 0.009 -1.284 0.422 0.045 RESID 535 (L): 0.230 0.118 1.419 0.648 0.986 0.183 RESID 536 (A): -3.052 -0.087 -0.483 0.624 1.749 0.184 RESID 537 (E): 1.231 0.255 -0.155 -0.796 -0.168 0.488 RESID 538 (L): -4.236 0.548 0.447 -0.709 1.272 1.306 RESID 539 (I): 3.463 -0.056 -0.477 0.612 0.556 0.237 RESID 540 (V): -1.711 -0.466 -0.993 -0.463 -0.060 -0.763 RESID 541 (Q): 0.340 -0.007 0.423 0.791 0.083 0.859 RESID 542 (E): 0.372 -0.000 -0.543 0.331 2.480 -0.013 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 88 Average Difference: 0.603 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 98 Average Difference: -0.074 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 92 Average Difference: 0.053 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 92 Average Difference: -0.105 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 85 Average Difference: -0.413 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 88 Average Difference: -0.160 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.989 -0.333 RESID 451 (H): C 174.793 174.793 174.295 0.498 RESID 451 (H): CA 55.947 55.947 55.345 0.602 RESID 451 (H): CB 29.903 29.903 30.827 -0.924 RESID 452 (M): N 123.193 123.193 122.477 0.716 RESID 452 (M): C 173.991 173.991 174.392 -0.401 RESID 452 (M): CA 53.192 53.192 53.126 0.066 RESID 452 (M): CB 31.977 31.977 32.159 -0.182 RESID 452 (M): H 8.342 8.342 8.335 0.007 RESID 453 (P): HA 4.293 4.293 4.377 -0.084 RESID 453 (P): C 175.733 175.733 176.132 -0.399 RESID 453 (P): CA 62.734 62.734 62.166 0.569 RESID 453 (P): CB 32.139 32.139 32.264 -0.125 RESID 454 (V): N 122.227 122.227 122.139 0.088 RESID 454 (V): HA 3.732 3.732 3.914 -0.182 RESID 454 (V): C 175.296 175.296 175.314 -0.018 RESID 454 (V): CA 63.126 63.126 62.204 0.922 RESID 454 (V): CB 32.085 32.085 31.442 0.643 RESID 454 (V): H 7.799 7.799 8.362 -0.563 RESID 455 (L): N 129.419 129.419 128.169 1.250 RESID 455 (L): HA 4.435 4.435 4.569 -0.134 RESID 455 (L): C 176.294 176.294 175.409 0.885 RESID 455 (L): CA 52.797 52.797 53.836 -1.038 RESID 455 (L): CB 43.631 43.631 44.628 -0.997 RESID 455 (L): H 8.571 8.571 7.621 0.950 RESID 456 (I): N 120.867 120.867 121.592 -0.725 RESID 456 (I): HA 4.229 4.229 4.742 -0.513 RESID 456 (I): C 176.619 176.619 176.606 0.013 RESID 456 (I): CA 60.780 60.780 61.141 -0.361 RESID 456 (I): CB 36.796 36.796 38.158 -1.362 RESID 456 (I): H 8.507 8.507 8.470 0.037 RESID 457 (T): N 120.915 120.915 121.290 -0.375 RESID 457 (T): HA 4.285 4.285 4.270 0.015 RESID 457 (T): C 175.963 175.963 175.148 0.815 RESID 457 (T): CA 62.753 62.753 62.567 0.186 RESID 457 (T): CB 67.879 67.879 69.545 -1.666 RESID 457 (T): H 8.657 8.657 8.827 -0.170 RESID 458 (R): N 122.699 122.699 123.904 -1.205 RESID 458 (R): HA 4.923 4.923 4.806 0.117 RESID 458 (R): C 173.213 173.213 174.207 -0.994 RESID 458 (R): CA 53.918 53.918 52.660 1.258 RESID 458 (R): CB 32.559 32.559 31.004 1.555 RESID 458 (R): H 7.552 7.552 7.556 -0.004 RESID 459 (P): HA 4.298 4.298 4.407 -0.108 RESID 459 (P): C 175.741 175.741 176.456 -0.715 RESID 459 (P): CA 62.575 62.575 62.552 0.023 RESID 459 (P): CB 32.551 32.551 32.207 0.344 RESID 460 (L): N 115.474 115.474 121.467 -5.993 RESID 460 (L): HA 4.563 4.563 4.546 0.017 RESID 460 (L): C 176.142 176.142 178.279 -2.137 RESID 460 (L): CA 55.013 55.013 55.036 -0.023 RESID 460 (L): CB 45.292 45.292 42.709 2.583 RESID 460 (L): H 6.157 6.157 8.438 -2.281 RESID 461 (E): N 120.613 120.613 120.400 0.213 RESID 461 (E): HA 4.795 4.795 4.248 0.547 RESID 461 (E): C 175.540 175.540 176.596 -1.056 RESID 461 (E): CA 54.657 54.657 56.739 -2.082 RESID 461 (E): CB 32.600 32.600 30.337 2.263 RESID 461 (E): H 8.387 8.387 8.799 -0.412 RESID 462 (D): N 122.579 122.579 121.232 1.347 RESID 462 (D): HA 5.031 5.031 4.666 0.365 RESID 462 (D): C 176.359 176.359 175.332 1.027 RESID 462 (D): CA 55.433 55.433 54.226 1.207 RESID 462 (D): CB 41.069 41.069 41.045 0.024 RESID 462 (D): H 8.599 8.599 8.666 -0.067 RESID 463 (Q): N 117.028 117.028 117.257 -0.229 RESID 463 (Q): HA 4.667 4.667 4.424 0.243 RESID 463 (Q): C 173.563 173.563 173.961 -0.398 RESID 463 (Q): CA 54.227 54.227 54.889 -0.662 RESID 463 (Q): CB 33.204 33.204 30.718 2.486 RESID 463 (Q): H 8.755 8.755 7.649 1.106 RESID 464 (L): N 127.581 127.581 117.971 9.610 RESID 464 (L): HA 5.307 5.307 4.891 0.416 RESID 464 (L): C 175.838 175.838 175.464 0.374 RESID 464 (L): CA 54.667 54.667 53.802 0.865 RESID 464 (L): CB 44.018 44.018 43.851 0.167 RESID 464 (L): H 8.415 8.415 8.206 0.209 RESID 465 (V): N 119.279 119.279 115.752 3.527 RESID 465 (V): HA 4.774 4.774 4.415 0.359 RESID 465 (V): C 173.711 173.711 174.345 -0.634 RESID 465 (V): CA 58.517 58.517 59.240 -0.723 RESID 465 (V): CB 36.110 36.110 35.497 0.613 RESID 465 (V): H 8.695 8.695 7.992 0.703 RESID 466 (M): N 119.214 119.214 118.073 1.141 RESID 466 (M): HA 5.247 5.247 4.908 0.339 RESID 466 (M): C 176.491 176.491 176.554 -0.063 RESID 466 (M): CA 52.783 52.783 53.988 -1.205 RESID 466 (M): CB 33.609 33.609 34.953 -1.344 RESID 466 (M): H 8.073 8.073 8.193 -0.120 RESID 467 (V): N 119.566 119.566 120.601 -1.035 RESID 467 (V): HA 3.420 3.420 4.101 -0.681 RESID 467 (V): C 176.899 176.899 177.494 -0.595 RESID 467 (V): CA 64.475 64.475 63.590 0.885 RESID 467 (V): CB 32.180 32.180 30.892 1.288 RESID 467 (V): H 7.891 7.891 7.978 -0.087 RESID 468 (G): N 115.391 115.391 113.986 1.405 RESID 468 (G): C 174.446 174.446 173.336 1.110 RESID 468 (G): CA 44.690 44.690 45.083 -0.393 RESID 468 (G): H 9.784 9.784 8.633 1.151 RESID 469 (Q): N 120.312 120.312 120.209 0.103 RESID 469 (Q): HA 4.396 4.396 4.563 -0.167 RESID 469 (Q): C 174.534 174.534 174.522 0.012 RESID 469 (Q): CA 55.882 55.882 54.207 1.675 RESID 469 (Q): CB 30.330 30.330 31.433 -1.103 RESID 469 (Q): H 7.948 7.948 7.647 0.301 RESID 470 (R): N 122.876 122.876 124.442 -1.566 RESID 470 (R): HA 4.559 4.559 5.421 -0.862 RESID 470 (R): C 175.944 175.944 175.712 0.232 RESID 470 (R): CA 55.425 55.425 54.794 0.631 RESID 470 (R): CB 31.418 31.418 31.062 0.356 RESID 470 (R): H 8.133 8.133 8.479 -0.346 RESID 471 (V): N 126.868 126.868 120.907 5.961 RESID 471 (V): HA 4.125 4.125 4.193 -0.068 RESID 471 (V): C 173.258 173.258 173.667 -0.409 RESID 471 (V): CA 60.324 60.324 60.705 -0.380 RESID 471 (V): CB 34.719 34.719 35.991 -1.272 RESID 471 (V): H 8.809 8.809 8.575 0.234 RESID 472 (E): N 126.535 126.535 127.993 -1.458 RESID 472 (E): HA 5.064 5.064 4.769 0.295 RESID 472 (E): C 175.149 175.149 175.383 -0.234 RESID 472 (E): CA 54.581 54.581 55.198 -0.617 RESID 472 (E): CB 32.264 32.264 31.015 1.249 RESID 472 (E): H 8.650 8.650 8.299 0.351 RESID 473 (F): N 125.481 125.481 124.962 0.519 RESID 473 (F): HA 4.731 4.731 4.797 -0.066 RESID 473 (F): C 175.039 175.039 174.804 0.235 RESID 473 (F): CA 57.568 57.568 57.224 0.344 RESID 473 (F): CB 41.957 41.957 40.746 1.211 RESID 473 (F): H 9.269 9.269 9.101 0.168 RESID 474 (E): N 120.740 120.740 125.464 -4.724 RESID 474 (E): HA 5.345 5.345 5.536 -0.191 RESID 474 (E): C 174.352 174.352 175.797 -1.445 RESID 474 (E): CA 54.701 54.701 54.330 0.371 RESID 474 (E): CB 33.357 33.357 32.899 0.458 RESID 474 (E): H 8.464 8.464 9.927 -1.463 RESID 475 (C): N 121.489 121.489 121.933 -0.444 RESID 475 (C): HA 4.808 4.808 5.403 -0.595 RESID 475 (C): C 172.098 172.098 173.591 -1.493 RESID 475 (C): CA 56.609 56.609 55.875 0.734 RESID 475 (C): CB 30.959 30.959 31.434 -0.475 RESID 475 (C): H 8.975 8.975 9.130 -0.155 RESID 476 (E): N 123.429 123.429 123.233 0.196 RESID 476 (E): HA 5.508 5.508 5.547 -0.039 RESID 476 (E): C 175.188 175.188 175.930 -0.742 RESID 476 (E): CA 55.034 55.034 54.825 0.209 RESID 476 (E): CB 34.226 34.226 33.042 1.184 RESID 476 (E): H 8.550 8.550 8.521 0.029 RESID 477 (V): N 116.564 116.564 118.254 -1.690 RESID 477 (V): HA 5.411 5.411 5.229 0.182 RESID 477 (V): C 177.337 177.337 175.571 1.766 RESID 477 (V): CA 58.807 58.807 58.906 -0.098 RESID 477 (V): CB 33.847 33.847 34.578 -0.731 RESID 477 (V): H 8.713 8.713 8.575 0.138 RESID 478 (S): N 111.232 111.232 116.425 -5.193 RESID 478 (S): HA 4.040 4.040 4.235 -0.195 RESID 478 (S): C 173.819 173.819 174.515 -0.696 RESID 478 (S): CA 61.120 61.120 61.405 -0.285 RESID 478 (S): CB 63.537 63.537 63.510 0.027 RESID 478 (S): H 8.756 8.756 8.422 0.334 RESID 479 (E): N 116.963 116.963 120.160 -3.197 RESID 479 (E): HA 4.846 4.846 4.541 0.305 RESID 479 (E): C 175.936 175.936 175.207 0.729 RESID 479 (E): CA 54.505 54.505 54.534 -0.029 RESID 479 (E): CB 33.938 33.938 31.508 2.430 RESID 479 (E): H 6.771 6.771 7.900 -1.129 RESID 480 (E): N 124.445 124.445 125.494 -1.049 RESID 480 (E): HA 4.402 4.402 4.141 0.261 RESID 480 (E): C 176.539 176.539 177.043 -0.504 RESID 480 (E): CA 57.860 57.860 56.695 1.165 RESID 480 (E): CB 30.072 30.072 29.502 0.570 RESID 480 (E): H 9.224 9.224 8.856 0.368 RESID 481 (G): C 174.358 174.358 174.433 -0.075 RESID 481 (G): CA 45.799 45.799 45.537 0.262 RESID 482 (A): N 121.272 121.272 122.560 -1.288 RESID 482 (A): HA 4.369 4.369 4.197 0.172 RESID 482 (A): C 177.182 177.182 177.025 0.157 RESID 482 (A): CA 52.389 52.389 52.706 -0.317 RESID 482 (A): CB 20.558 20.558 19.899 0.659 RESID 482 (A): H 7.407 7.407 7.260 0.147 RESID 483 (Q): N 121.348 121.348 122.403 -1.055 RESID 483 (Q): HA 4.434 4.434 4.410 0.024 RESID 483 (Q): C 175.702 175.702 175.302 0.400 RESID 483 (Q): CA 55.355 55.355 55.890 -0.535 RESID 483 (Q): CB 28.785 28.785 28.968 -0.183 RESID 483 (Q): H 8.508 8.508 8.700 -0.192 RESID 484 (V): N 118.367 118.367 117.370 0.997 RESID 484 (V): HA 4.907 4.907 4.440 0.467 RESID 484 (V): C 174.865 174.865 174.684 0.181 RESID 484 (V): CA 58.403 58.403 59.380 -0.977 RESID 484 (V): CB 34.477 34.477 34.057 0.420 RESID 484 (V): H 8.269 8.269 8.102 0.167 RESID 485 (K): N 119.929 119.929 124.876 -4.947 RESID 485 (K): HA 4.586 4.586 4.692 -0.106 RESID 485 (K): C 173.947 173.947 174.708 -0.761 RESID 485 (K): CA 54.986 54.986 55.218 -0.232 RESID 485 (K): CB 36.634 36.634 36.453 0.181 RESID 485 (K): H 8.013 8.013 8.321 -0.308 RESID 486 (W): N 123.614 123.614 124.017 -0.403 RESID 486 (W): HA 5.602 5.602 5.028 0.574 RESID 486 (W): C 175.998 175.998 175.661 0.337 RESID 486 (W): CA 55.808 55.808 56.684 -0.876 RESID 486 (W): CB 32.003 32.003 30.770 1.234 RESID 486 (W): H 8.776 8.776 8.812 -0.036 RESID 487 (L): N 121.275 121.275 122.694 -1.419 RESID 487 (L): HA 5.181 5.181 5.229 -0.048 RESID 487 (L): C 175.805 175.805 175.352 0.453 RESID 487 (L): CA 53.541 53.541 53.651 -0.110 RESID 487 (L): CB 46.105 46.105 46.746 -0.641 RESID 487 (L): H 9.581 9.581 9.155 0.426 RESID 488 (K): N 119.146 119.146 121.107 -1.961 RESID 488 (K): HA 4.439 4.439 4.950 -0.511 RESID 488 (K): C 176.682 176.682 175.730 0.952 RESID 488 (K): CA 55.102 55.102 55.346 -0.244 RESID 488 (K): CB 35.535 35.535 34.243 1.292 RESID 488 (K): H 8.681 8.681 8.798 -0.117 RESID 489 (D): N 130.284 130.284 128.150 2.134 RESID 489 (D): HA 4.361 4.361 4.358 0.003 RESID 489 (D): C 176.145 176.145 176.407 -0.262 RESID 489 (D): CA 55.968 55.968 55.813 0.155 RESID 489 (D): CB 40.051 40.051 39.739 0.312 RESID 489 (D): H 9.860 9.860 9.222 0.638 RESID 490 (G): N 101.712 101.712 103.158 -1.446 RESID 490 (G): C 173.542 173.542 174.574 -1.032 RESID 490 (G): CA 45.240 45.240 45.133 0.107 RESID 490 (G): H 8.668 8.668 8.632 0.036 RESID 491 (V): N 123.365 123.365 123.910 -0.545 RESID 491 (V): HA 4.168 4.168 3.970 0.198 RESID 491 (V): C 175.179 175.179 175.270 -0.091 RESID 491 (V): CA 61.629 61.629 62.061 -0.432 RESID 491 (V): CB 33.515 33.515 31.707 1.808 RESID 491 (V): H 7.917 7.917 7.682 0.235 RESID 492 (E): N 127.979 127.979 128.666 -0.687 RESID 492 (E): HA 4.395 4.395 4.308 0.087 RESID 492 (E): C 176.695 176.695 175.833 0.862 RESID 492 (E): CA 57.585 57.585 55.892 1.693 RESID 492 (E): CB 29.870 29.870 29.892 -0.022 RESID 492 (E): H 8.759 8.759 8.622 0.137 RESID 493 (L): N 127.568 127.568 128.755 -1.187 RESID 493 (L): HA 4.539 4.539 4.357 0.182 RESID 493 (L): C 176.807 176.807 176.968 -0.161 RESID 493 (L): CA 54.305 54.305 55.675 -1.370 RESID 493 (L): CB 41.768 41.768 42.224 -0.456 RESID 493 (L): H 8.884 8.884 7.905 0.979 RESID 494 (T): N 115.006 115.006 116.164 -1.158 RESID 494 (T): HA 4.462 4.462 4.549 -0.087 RESID 494 (T): C 174.638 174.638 174.742 -0.104 RESID 494 (T): CA 61.263 61.263 61.159 0.104 RESID 494 (T): CB 70.112 70.112 70.382 -0.270 RESID 494 (T): H 8.315 8.315 8.319 -0.004 RESID 495 (R): N 121.376 121.376 123.670 -2.294 RESID 495 (R): HA 4.236 4.236 4.859 -0.623 RESID 495 (R): C 176.661 176.661 176.770 -0.109 RESID 495 (R): CA 56.528 56.528 55.785 0.743 RESID 495 (R): CB 29.747 29.747 29.865 -0.118 RESID 495 (R): H 8.442 8.442 8.529 -0.087 RESID 496 (E): N 120.213 120.213 120.899 -0.686 RESID 496 (E): HA 4.300 4.300 4.203 0.097 RESID 496 (E): C 176.615 176.615 176.307 0.308 RESID 496 (E): CA 57.036 57.036 57.937 -0.901 RESID 496 (E): CB 30.369 30.369 29.994 0.375 RESID 496 (E): H 8.230 8.230 8.084 0.146 RESID 497 (E): N 120.969 120.969 119.033 1.936 RESID 497 (E): HA 4.432 4.432 4.621 -0.189 RESID 497 (E): C 176.587 176.587 174.776 1.811 RESID 497 (E): CA 56.731 56.731 55.309 1.422 RESID 497 (E): CB 29.467 29.467 32.096 -2.629 RESID 497 (E): H 8.286 8.286 7.886 0.400 RESID 498 (T): N 114.281 114.281 114.226 0.055 RESID 498 (T): HA 4.540 4.540 4.790 -0.250 RESID 498 (T): C 174.512 174.512 173.540 0.972 RESID 498 (T): CA 61.494 61.494 61.562 -0.069 RESID 498 (T): CB 70.298 70.298 69.862 0.436 RESID 498 (T): H 8.192 8.192 8.112 0.080 RESID 499 (F): N 119.424 119.424 123.055 -3.631 RESID 499 (F): HA 4.557 4.557 4.594 -0.037 RESID 499 (F): C 176.196 176.196 176.252 -0.056 RESID 499 (F): CA 58.536 58.536 58.995 -0.459 RESID 499 (F): CB 38.497 38.497 39.971 -1.474 RESID 499 (F): H 8.191 8.191 8.793 -0.602 RESID 500 (K): N 120.866 120.866 117.205 3.661 RESID 500 (K): HA 4.011 4.011 4.227 -0.216 RESID 500 (K): C 175.712 175.712 175.142 0.570 RESID 500 (K): CA 57.773 57.773 58.251 -0.478 RESID 500 (K): CB 33.363 33.363 33.405 -0.042 RESID 500 (K): H 7.848 7.848 8.351 -0.503 RESID 501 (Y): N 114.937 114.937 116.706 -1.769 RESID 501 (Y): HA 5.313 5.313 4.715 0.598 RESID 501 (Y): C 175.113 175.113 174.983 0.130 RESID 501 (Y): CA 55.044 55.044 57.096 -2.052 RESID 501 (Y): CB 41.727 41.727 40.469 1.258 RESID 501 (Y): H 7.214 7.214 7.561 -0.347 RESID 502 (R): N 119.116 119.116 117.260 1.856 RESID 502 (R): HA 4.543 4.543 4.505 0.038 RESID 502 (R): C 173.549 173.549 173.953 -0.404 RESID 502 (R): CA 54.462 54.462 54.626 -0.164 RESID 502 (R): CB 32.980 32.980 34.451 -1.471 RESID 502 (R): H 8.663 8.663 7.982 0.681 RESID 503 (F): N 121.105 121.105 123.061 -1.956 RESID 503 (F): HA 5.281 5.281 4.838 0.443 RESID 503 (F): C 176.268 176.268 176.103 0.165 RESID 503 (F): CA 55.736 55.736 57.521 -1.785 RESID 503 (F): CB 41.345 41.345 39.478 1.867 RESID 503 (F): H 8.691 8.691 8.632 0.059 RESID 504 (K): N 121.191 121.191 124.912 -3.721 RESID 504 (K): HA 4.892 4.892 4.802 0.090 RESID 504 (K): C 174.929 174.929 175.030 -0.101 RESID 504 (K): CA 55.269 55.269 54.910 0.359 RESID 504 (K): CB 36.405 36.405 35.502 0.903 RESID 504 (K): H 8.914 8.914 8.355 0.559 RESID 505 (K): N 126.575 126.575 124.210 2.365 RESID 505 (K): HA 4.860 4.860 4.259 0.601 RESID 505 (K): C 174.542 174.542 175.039 -0.497 RESID 505 (K): CA 55.484 55.484 55.662 -0.178 RESID 505 (K): CB 34.831 34.831 34.337 0.494 RESID 505 (K): H 8.822 8.822 8.651 0.171 RESID 506 (D): N 125.932 125.932 128.114 -2.182 RESID 506 (D): HA 4.814 4.814 4.823 -0.009 RESID 506 (D): C 176.075 176.075 176.073 0.002 RESID 506 (D): CA 52.597 52.597 52.935 -0.338 RESID 506 (D): CB 41.813 41.813 41.697 0.116 RESID 506 (D): H 8.911 8.911 8.622 0.289 RESID 507 (G): N 114.443 114.443 112.502 1.941 RESID 507 (G): C 175.318 175.318 175.069 0.249 RESID 507 (G): CA 47.542 47.542 47.025 0.517 RESID 507 (G): H 8.989 8.989 8.558 0.431 RESID 508 (Q): N 128.587 128.587 123.363 5.224 RESID 508 (Q): HA 4.546 4.546 4.512 0.034 RESID 508 (Q): C 174.087 174.087 175.330 -1.243 RESID 508 (Q): CA 57.107 57.107 55.356 1.751 RESID 508 (Q): CB 30.198 30.198 30.325 -0.127 RESID 508 (Q): H 9.426 9.426 8.170 1.256 RESID 509 (R): N 120.282 120.282 119.332 0.950 RESID 509 (R): HA 4.971 4.971 5.237 -0.266 RESID 509 (R): C 174.531 174.531 175.114 -0.583 RESID 509 (R): CA 56.149 56.149 54.674 1.475 RESID 509 (R): CB 31.984 31.984 32.525 -0.541 RESID 509 (R): H 8.185 8.185 7.970 0.215 RESID 510 (H): N 122.738 122.738 122.800 -0.062 RESID 510 (H): HA 5.128 5.128 5.385 -0.257 RESID 510 (H): C 174.763 174.763 174.514 0.249 RESID 510 (H): CA 56.499 56.499 54.930 1.569 RESID 510 (H): CB 35.219 35.219 33.818 1.401 RESID 510 (H): H 8.766 8.766 9.437 -0.671 RESID 511 (H): N 118.975 118.975 121.916 -2.941 RESID 511 (H): HA 6.074 6.074 5.053 1.021 RESID 511 (H): C 173.805 173.805 174.326 -0.521 RESID 511 (H): CA 53.886 53.886 55.057 -1.171 RESID 511 (H): CB 33.159 33.159 31.673 1.486 RESID 511 (H): H 9.314 9.314 8.554 0.760 RESID 512 (L): N 125.887 125.887 128.679 -2.792 RESID 512 (L): HA 4.382 4.382 4.642 -0.260 RESID 512 (L): C 174.018 174.018 174.715 -0.697 RESID 512 (L): CA 54.038 54.038 53.204 0.834 RESID 512 (L): CB 42.246 42.246 42.620 -0.374 RESID 512 (L): H 8.403 8.403 8.982 -0.579 RESID 513 (I): N 127.359 127.359 129.006 -1.647 RESID 513 (I): HA 4.953 4.953 4.798 0.155 RESID 513 (I): C 175.456 175.456 174.751 0.705 RESID 513 (I): CA 59.184 59.184 58.946 0.238 RESID 513 (I): CB 40.899 40.899 39.477 1.422 RESID 513 (I): H 8.885 8.885 7.618 1.267 RESID 514 (I): N 126.969 126.969 131.601 -4.632 RESID 514 (I): HA 4.391 4.391 4.340 0.051 RESID 514 (I): C 175.544 175.544 176.012 -0.468 RESID 514 (I): CA 60.181 60.181 61.074 -0.893 RESID 514 (I): CB 39.580 39.580 37.292 2.288 RESID 514 (I): H 8.929 8.929 8.928 0.001 RESID 515 (N): N 124.537 124.537 126.166 -1.629 RESID 515 (N): HA 4.187 4.187 4.462 -0.275 RESID 515 (N): C 174.955 174.955 175.358 -0.403 RESID 515 (N): CA 57.082 57.082 56.154 0.928 RESID 515 (N): CB 38.847 38.847 39.007 -0.160 RESID 515 (N): H 8.112 8.112 8.790 -0.678 RESID 516 (E): N 117.395 117.395 119.029 -1.634 RESID 516 (E): HA 3.780 3.780 4.417 -0.637 RESID 516 (E): C 173.992 173.992 174.334 -0.342 RESID 516 (E): CA 55.067 55.067 55.560 -0.493 RESID 516 (E): CB 31.592 31.592 31.198 0.394 RESID 516 (E): H 8.156 8.156 7.845 0.311 RESID 517 (A): N 125.988 125.988 129.441 -3.453 RESID 517 (A): HA 4.145 4.145 4.587 -0.442 RESID 517 (A): C 177.314 177.314 176.072 1.242 RESID 517 (A): CA 53.495 53.495 51.599 1.896 RESID 517 (A): CB 18.842 18.842 20.460 -1.618 RESID 517 (A): H 8.703 8.703 8.217 0.486 RESID 518 (M): N 123.199 123.199 120.356 2.843 RESID 518 (M): HA 4.845 4.845 4.734 0.111 RESID 518 (M): C 177.647 177.647 177.002 0.645 RESID 518 (M): CA 53.070 53.070 52.938 0.132 RESID 518 (M): CB 35.877 35.877 34.236 1.641 RESID 518 (M): H 9.802 9.802 8.567 1.235 RESID 519 (L): N 123.266 123.266 122.111 1.155 RESID 519 (L): HA 3.822 3.822 4.108 -0.286 RESID 519 (L): C 180.760 180.760 179.372 1.388 RESID 519 (L): CA 59.358 59.358 58.550 0.808 RESID 519 (L): CB 40.910 40.910 40.676 0.234 RESID 519 (L): H 9.097 9.097 8.497 0.600 RESID 520 (E): N 115.379 115.379 117.403 -2.024 RESID 520 (E): HA 4.243 4.243 4.246 -0.003 RESID 520 (E): C 176.447 176.447 176.853 -0.406 RESID 520 (E): CA 58.255 58.255 57.768 0.487 RESID 520 (E): CB 28.497 28.497 29.179 -0.682 RESID 520 (E): H 9.071 9.071 8.368 0.703 RESID 521 (D): N 117.057 117.057 118.178 -1.121 RESID 521 (D): HA 4.650 4.650 4.580 0.070 RESID 521 (D): C 176.747 176.747 177.201 -0.454 RESID 521 (D): CA 55.790 55.790 55.736 0.054 RESID 521 (D): CB 40.882 40.882 41.298 -0.416 RESID 521 (D): H 8.089 8.089 7.412 0.677 RESID 522 (A): N 123.576 123.576 122.152 1.424 RESID 522 (A): HA 4.138 4.138 4.386 -0.248 RESID 522 (A): C 176.493 176.493 177.930 -1.437 RESID 522 (A): CA 53.668 53.668 53.758 -0.090 RESID 522 (A): CB 19.822 19.822 19.186 0.636 RESID 522 (A): H 7.560 7.560 7.303 0.257 RESID 523 (G): N 107.939 107.939 107.228 0.711 RESID 523 (G): C 171.581 171.581 173.224 -1.643 RESID 523 (G): CA 44.966 44.966 45.241 -0.275 RESID 523 (G): H 8.486 8.486 8.063 0.423 RESID 524 (H): N 119.624 119.624 119.623 0.001 RESID 524 (H): HA 5.284 5.284 5.182 0.102 RESID 524 (H): C 174.529 174.529 174.656 -0.127 RESID 524 (H): CA 55.966 55.966 55.054 0.912 RESID 524 (H): CB 29.911 29.911 30.482 -0.571 RESID 524 (H): H 9.138 9.138 8.735 0.403 RESID 525 (Y): N 127.402 127.402 125.951 1.451 RESID 525 (Y): HA 5.188 5.188 4.963 0.225 RESID 525 (Y): C 173.765 173.765 174.670 -0.905 RESID 525 (Y): CA 57.235 57.235 58.214 -0.979 RESID 525 (Y): CB 40.847 40.847 39.262 1.585 RESID 525 (Y): H 9.571 9.571 8.192 1.379 RESID 526 (A): N 121.895 121.895 126.602 -4.707 RESID 526 (A): HA 5.595 5.595 5.353 0.242 RESID 526 (A): C 175.256 175.256 175.023 0.233 RESID 526 (A): CA 49.674 49.674 49.996 -0.322 RESID 526 (A): CB 24.106 24.106 22.359 1.747 RESID 526 (A): H 9.096 9.096 9.430 -0.334 RESID 527 (L): N 121.830 121.830 125.092 -3.262 RESID 527 (L): HA 4.566 4.566 4.237 0.329 RESID 527 (L): C 175.945 175.945 174.718 1.227 RESID 527 (L): CA 52.867 52.867 53.852 -0.985 RESID 527 (L): CB 42.946 42.946 43.482 -0.536 RESID 527 (L): H 8.164 8.164 8.412 -0.248 RESID 528 (C): N 122.905 122.905 127.536 -4.631 RESID 528 (C): HA 4.983 4.983 4.691 0.292 RESID 528 (C): C 174.337 174.337 174.282 0.055 RESID 528 (C): CA 57.228 57.228 57.949 -0.721 RESID 528 (C): CB 29.887 29.887 27.104 2.783 RESID 528 (C): H 8.974 8.974 9.132 -0.158 RESID 529 (T): N 116.293 116.293 119.807 -3.514 RESID 529 (T): HA 4.693 4.693 4.743 -0.050 RESID 529 (T): C 175.292 175.292 175.537 -0.245 RESID 529 (T): CA 59.531 59.531 59.725 -0.194 RESID 529 (T): CB 71.282 71.282 70.629 0.653 RESID 529 (T): H 8.660 8.660 7.891 0.769 RESID 530 (S): N 115.090 115.090 115.281 -0.191 RESID 530 (S): HA 4.255 4.255 4.226 0.029 RESID 530 (S): C 175.719 175.719 174.903 0.816 RESID 530 (S): CA 59.970 59.970 59.653 0.317 RESID 530 (S): CB 62.914 62.914 63.075 -0.161 RESID 530 (S): H 9.373 9.373 8.728 0.645 RESID 531 (G): N 108.629 108.629 106.676 1.953 RESID 531 (G): C 173.708 173.708 173.350 0.358 RESID 531 (G): CA 45.032 45.032 44.815 0.217 RESID 531 (G): H 8.145 8.145 7.638 0.507 RESID 532 (G): N 109.085 109.085 106.268 2.817 RESID 532 (G): C 170.571 170.571 172.395 -1.824 RESID 532 (G): CA 45.443 45.443 43.688 1.755 RESID 532 (G): H 7.518 7.518 7.882 -0.364 RESID 533 (Q): N 116.769 116.769 120.250 -3.481 RESID 533 (Q): HA 5.329 5.329 5.161 0.168 RESID 533 (Q): C 174.087 174.087 174.602 -0.515 RESID 533 (Q): CA 54.453 54.453 54.155 0.298 RESID 533 (Q): CB 32.474 32.474 32.959 -0.485 RESID 533 (Q): H 8.302 8.302 8.336 -0.034 RESID 534 (A): N 126.978 126.978 127.001 -0.023 RESID 534 (A): HA 4.845 4.845 4.574 0.271 RESID 534 (A): C 174.509 174.509 174.508 0.001 RESID 534 (A): CA 50.792 50.792 52.176 -1.384 RESID 534 (A): CB 22.023 22.023 21.871 0.152 RESID 534 (A): H 8.863 8.863 8.587 0.276 RESID 535 (L): N 122.725 122.725 125.441 -2.716 RESID 535 (L): HA 5.386 5.386 5.402 -0.016 RESID 535 (L): C 176.477 176.477 175.734 0.743 RESID 535 (L): CA 54.253 54.253 53.712 0.541 RESID 535 (L): CB 46.315 46.315 44.728 1.587 RESID 535 (L): H 8.438 8.438 8.426 0.012 RESID 536 (A): N 125.405 125.405 128.723 -3.318 RESID 536 (A): HA 4.740 4.740 4.805 -0.065 RESID 536 (A): C 174.310 174.310 175.141 -0.831 RESID 536 (A): CA 51.928 51.928 50.875 1.053 RESID 536 (A): CB 24.477 24.477 22.658 1.819 RESID 536 (A): H 9.336 9.336 9.191 0.145 RESID 537 (E): N 121.895 121.895 122.138 -0.243 RESID 537 (E): HA 4.919 4.919 4.692 0.227 RESID 537 (E): C 174.790 174.790 174.942 -0.152 RESID 537 (E): CA 54.758 54.758 55.801 -1.043 RESID 537 (E): CB 32.505 32.505 32.105 0.400 RESID 537 (E): H 9.296 9.296 8.886 0.410 RESID 538 (L): N 125.064 125.064 129.060 -3.996 RESID 538 (L): HA 5.365 5.365 4.864 0.501 RESID 538 (L): C 175.931 175.931 175.032 0.899 RESID 538 (L): CA 53.389 53.389 54.517 -1.128 RESID 538 (L): CB 45.315 45.315 45.091 0.224 RESID 538 (L): H 9.274 9.274 7.968 1.306 RESID 539 (I): N 130.885 130.885 124.401 6.484 RESID 539 (I): HA 4.282 4.282 4.294 -0.012 RESID 539 (I): C 173.958 173.958 174.880 -0.922 RESID 539 (I): CA 61.171 61.171 59.989 1.182 RESID 539 (I): CB 39.901 39.901 40.979 -1.078 RESID 539 (I): H 8.867 8.867 8.350 0.517 RESID 540 (V): N 125.478 125.478 127.026 -1.548 RESID 540 (V): HA 4.770 4.770 4.794 -0.024 RESID 540 (V): C 174.948 174.948 175.305 -0.357 RESID 540 (V): CA 60.316 60.316 60.568 -0.252 RESID 540 (V): CB 33.691 33.691 33.812 -0.121 RESID 540 (V): H 7.880 7.880 8.595 -0.715 RESID 541 (Q): N 126.082 126.082 124.953 1.129 RESID 541 (Q): HA 4.618 4.618 4.665 -0.047 RESID 541 (Q): C 174.952 174.952 174.487 0.465 RESID 541 (Q): CA 54.372 54.372 54.142 0.230 RESID 541 (Q): CB 31.571 31.571 32.376 -0.805 RESID 541 (Q): H 9.066 9.066 8.291 0.775 RESID 542 (E): N 122.178 122.178 122.729 -0.551 RESID 542 (E): HA 4.312 4.312 4.361 -0.049 RESID 542 (E): C 175.419 175.419 175.671 -0.252 RESID 542 (E): CA 57.108 57.108 56.647 0.461 RESID 542 (E): CB 31.266 31.266 30.277 0.989 RESID 542 (E): H 8.742 8.742 8.597 0.145 N HA C CA CB H RESID 452 (M): 0.716 ----- -0.401 0.066 -0.182 0.007 RESID 453 (P): ----- -0.084 -0.399 0.569 -0.125 ----- RESID 454 (V): 0.088 -0.182 -0.018 0.922 0.643 -0.563 RESID 455 (L): 1.250 -0.134 0.885 -1.038 -0.997 0.950 RESID 456 (I): -0.725 -0.513 0.013 -0.361 -1.362 0.037 RESID 457 (T): -0.375 0.015 0.815 0.186 -1.666 -0.170 RESID 458 (R): -1.205 0.117 -0.994 1.258 1.555 -0.004 RESID 459 (P): ----- -0.108 -0.715 0.023 0.344 ----- RESID 460 (L): -5.993 0.017 -2.137 -0.023 2.583 -2.281 RESID 461 (E): 0.213 0.547 -1.056 -2.082 2.263 -0.412 RESID 462 (D): 1.347 0.365 1.027 1.207 0.024 -0.067 RESID 463 (Q): -0.229 0.243 -0.398 -0.662 2.486 1.106 RESID 464 (L): 9.610 0.416 0.374 0.865 0.167 0.209 RESID 465 (V): 3.527 0.359 -0.634 -0.723 0.613 0.703 RESID 466 (M): 1.141 0.339 -0.063 -1.205 -1.344 -0.120 RESID 467 (V): -1.035 -0.681 -0.595 0.885 1.288 -0.087 RESID 468 (G): 1.405 ----- 1.110 -0.393 ----- 1.151 RESID 469 (Q): 0.103 -0.167 0.012 1.675 -1.103 0.301 RESID 470 (R): -1.566 -0.862 0.232 0.631 0.356 -0.346 RESID 471 (V): 5.961 -0.068 -0.409 -0.380 -1.272 0.234 RESID 472 (E): -1.458 0.295 -0.234 -0.617 1.249 0.351 RESID 473 (F): 0.519 -0.066 0.235 0.344 1.211 0.168 RESID 474 (E): -4.724 -0.191 -1.445 0.371 0.458 -1.463 RESID 475 (C): -0.444 -0.595 -1.493 0.734 -0.475 -0.155 RESID 476 (E): 0.196 -0.039 -0.742 0.209 1.184 0.029 RESID 477 (V): -1.690 0.182 1.766 -0.098 -0.731 0.138 RESID 478 (S): -5.193 -0.195 -0.696 -0.285 0.027 0.334 RESID 479 (E): -3.197 0.305 0.729 -0.029 2.430 -1.129 RESID 480 (E): -1.049 0.261 -0.504 1.165 0.570 0.368 RESID 481 (G): ----- ----- -0.075 0.262 ----- ----- RESID 482 (A): -1.288 0.172 0.157 -0.317 0.659 0.147 RESID 483 (Q): -1.055 0.024 0.400 -0.535 -0.183 -0.192 RESID 484 (V): 0.997 0.467 0.181 -0.977 0.420 0.167 RESID 485 (K): -4.947 -0.106 -0.761 -0.232 0.181 -0.308 RESID 486 (W): -0.403 0.574 0.337 -0.876 1.234 -0.036 RESID 487 (L): -1.419 -0.048 0.453 -0.110 -0.641 0.426 RESID 488 (K): -1.961 -0.511 0.952 -0.244 1.292 -0.117 RESID 489 (D): 2.134 0.003 -0.262 0.155 0.312 0.638 RESID 490 (G): -1.446 ----- -1.032 0.107 ----- 0.036 RESID 491 (V): -0.545 0.198 -0.091 -0.432 1.808 0.235 RESID 492 (E): -0.687 0.087 0.862 1.693 -0.022 0.137 RESID 493 (L): -1.187 0.182 -0.161 -1.370 -0.456 0.979 RESID 494 (T): -1.158 -0.087 -0.104 0.104 -0.270 -0.004 RESID 495 (R): -2.294 -0.623 -0.109 0.743 -0.118 -0.087 RESID 496 (E): -0.686 0.097 0.308 -0.901 0.375 0.146 RESID 497 (E): 1.936 -0.189 1.811 1.422 -2.629 0.400 RESID 498 (T): 0.055 -0.250 0.972 -0.069 0.436 0.080 RESID 499 (F): -3.631 -0.037 -0.056 -0.459 -1.474 -0.602 RESID 500 (K): 3.661 -0.216 0.570 -0.478 -0.042 -0.503 RESID 501 (Y): -1.769 0.598 0.130 -2.052 1.258 -0.347 RESID 502 (R): 1.856 0.038 -0.404 -0.164 -1.471 0.681 RESID 503 (F): -1.956 0.443 0.165 -1.785 1.867 0.059 RESID 504 (K): -3.721 0.090 -0.101 0.359 0.903 0.559 RESID 505 (K): 2.365 0.601 -0.497 -0.178 0.494 0.171 RESID 506 (D): -2.182 -0.009 0.002 -0.338 0.116 0.289 RESID 507 (G): 1.941 ----- 0.249 0.517 ----- 0.431 RESID 508 (Q): 5.224 0.034 -1.243 1.751 -0.127 1.256 RESID 509 (R): 0.950 -0.266 -0.583 1.475 -0.541 0.215 RESID 510 (H): -0.062 -0.257 0.249 1.569 1.401 -0.671 RESID 511 (H): -2.941 1.021 -0.521 -1.171 1.486 0.760 RESID 512 (L): -2.792 -0.260 -0.697 0.834 -0.374 -0.579 RESID 513 (I): -1.647 0.155 0.705 0.238 1.422 1.267 RESID 514 (I): -4.632 0.051 -0.468 -0.893 2.288 0.001 RESID 515 (N): -1.629 -0.275 -0.403 0.928 -0.160 -0.678 RESID 516 (E): -1.634 -0.637 -0.342 -0.493 0.394 0.311 RESID 517 (A): -3.453 -0.442 1.242 1.896 -1.618 0.486 RESID 518 (M): 2.843 0.111 0.645 0.132 1.641 1.235 RESID 519 (L): 1.155 -0.286 1.388 0.808 0.234 0.600 RESID 520 (E): -2.024 -0.003 -0.406 0.487 -0.682 0.703 RESID 521 (D): -1.121 0.070 -0.454 0.054 -0.416 0.677 RESID 522 (A): 1.424 -0.248 -1.437 -0.090 0.636 0.257 RESID 523 (G): 0.711 ----- -1.643 -0.275 ----- 0.423 RESID 524 (H): 0.001 0.102 -0.127 0.912 -0.571 0.403 RESID 525 (Y): 1.451 0.225 -0.905 -0.979 1.585 1.379 RESID 526 (A): -4.707 0.242 0.233 -0.322 1.747 -0.334 RESID 527 (L): -3.262 0.329 1.227 -0.985 -0.536 -0.248 RESID 528 (C): -4.631 0.292 0.055 -0.721 2.783 -0.158 RESID 529 (T): -3.514 -0.050 -0.245 -0.194 0.653 0.769 RESID 530 (S): -0.191 0.029 0.816 0.317 -0.161 0.645 RESID 531 (G): 1.953 ----- 0.358 0.217 ----- 0.507 RESID 532 (G): 2.817 ----- -1.824 1.755 ----- -0.364 RESID 533 (Q): -3.481 0.168 -0.515 0.298 -0.485 -0.034 RESID 534 (A): -0.023 0.271 0.001 -1.384 0.152 0.276 RESID 535 (L): -2.716 -0.016 0.743 0.541 1.587 0.012 RESID 536 (A): -3.318 -0.065 -0.831 1.053 1.819 0.145 RESID 537 (E): -0.243 0.227 -0.152 -1.043 0.400 0.410 RESID 538 (L): -3.996 0.501 0.899 -1.128 0.224 1.306 RESID 539 (I): 6.484 -0.012 -0.922 1.182 -1.078 0.517 RESID 540 (V): -1.548 -0.024 -0.357 -0.252 -0.121 -0.715 RESID 541 (Q): 1.129 -0.047 0.465 0.230 -0.805 0.775 RESID 542 (E): -0.551 -0.049 -0.252 0.461 0.989 0.145 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 88 Average Difference: 0.547 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 98 Average Difference: -0.073 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.767 ppm Count: 92 Average Difference: 0.072 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 92 Average Difference: -0.053 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 85 Average Difference: -0.319 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 88 Average Difference: -0.163 +/- 0.595 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.629 0.027 RESID 451 (H): C 174.793 174.793 174.229 0.564 RESID 451 (H): CA 55.947 55.947 56.010 -0.062 RESID 451 (H): CB 29.903 29.903 28.320 1.583 RESID 452 (M): N 123.193 123.193 119.599 3.594 RESID 452 (M): C 173.991 173.991 173.907 0.084 RESID 452 (M): CA 53.192 53.192 52.508 0.684 RESID 452 (M): CB 31.977 31.977 33.120 -1.143 RESID 452 (M): H 8.342 8.342 7.856 0.486 RESID 453 (P): HA 4.293 4.293 4.406 -0.113 RESID 453 (P): C 175.733 175.733 176.395 -0.662 RESID 453 (P): CA 62.734 62.734 62.478 0.256 RESID 453 (P): CB 32.139 32.139 31.991 0.148 RESID 454 (V): N 122.227 122.227 123.300 -1.073 RESID 454 (V): HA 3.732 3.732 3.913 -0.181 RESID 454 (V): C 175.296 175.296 175.442 -0.146 RESID 454 (V): CA 63.126 63.126 62.670 0.456 RESID 454 (V): CB 32.085 32.085 31.070 1.015 RESID 454 (V): H 7.799 7.799 8.452 -0.653 RESID 455 (L): N 129.419 129.419 129.455 -0.036 RESID 455 (L): HA 4.435 4.435 4.518 -0.083 RESID 455 (L): C 176.294 176.294 175.545 0.749 RESID 455 (L): CA 52.797 52.797 54.423 -1.626 RESID 455 (L): CB 43.631 43.631 44.100 -0.469 RESID 455 (L): H 8.571 8.571 8.047 0.524 RESID 456 (I): N 120.867 120.867 124.429 -3.562 RESID 456 (I): HA 4.229 4.229 4.379 -0.150 RESID 456 (I): C 176.619 176.619 176.348 0.271 RESID 456 (I): CA 60.780 60.780 61.448 -0.668 RESID 456 (I): CB 36.796 36.796 37.645 -0.849 RESID 456 (I): H 8.507 8.507 8.466 0.041 RESID 457 (T): N 120.915 120.915 119.348 1.567 RESID 457 (T): HA 4.285 4.285 4.299 -0.014 RESID 457 (T): C 175.963 175.963 175.318 0.645 RESID 457 (T): CA 62.753 62.753 62.670 0.083 RESID 457 (T): CB 67.879 67.879 69.727 -1.847 RESID 457 (T): H 8.657 8.657 8.472 0.185 RESID 458 (R): N 122.699 122.699 122.934 -0.235 RESID 458 (R): HA 4.923 4.923 4.882 0.041 RESID 458 (R): C 173.213 173.213 173.648 -0.435 RESID 458 (R): CA 53.918 53.918 52.593 1.325 RESID 458 (R): CB 32.559 32.559 31.517 1.042 RESID 458 (R): H 7.552 7.552 7.717 -0.165 RESID 459 (P): HA 4.298 4.298 4.368 -0.070 RESID 459 (P): C 175.741 175.741 176.350 -0.609 RESID 459 (P): CA 62.575 62.575 62.448 0.127 RESID 459 (P): CB 32.551 32.551 32.013 0.538 RESID 460 (L): N 115.474 115.474 120.297 -4.823 RESID 460 (L): HA 4.563 4.563 4.882 -0.319 RESID 460 (L): C 176.142 176.142 178.333 -2.191 RESID 460 (L): CA 55.013 55.013 54.182 0.831 RESID 460 (L): CB 45.292 45.292 42.118 3.174 RESID 460 (L): H 6.157 6.157 8.329 -2.172 RESID 461 (E): N 120.613 120.613 119.073 1.540 RESID 461 (E): HA 4.795 4.795 4.317 0.478 RESID 461 (E): C 175.540 175.540 176.581 -1.041 RESID 461 (E): CA 54.657 54.657 56.866 -2.209 RESID 461 (E): CB 32.600 32.600 30.834 1.766 RESID 461 (E): H 8.387 8.387 8.835 -0.448 RESID 462 (D): N 122.579 122.579 121.017 1.562 RESID 462 (D): HA 5.031 5.031 4.724 0.307 RESID 462 (D): C 176.359 176.359 175.472 0.887 RESID 462 (D): CA 55.433 55.433 54.405 1.028 RESID 462 (D): CB 41.069 41.069 40.969 0.100 RESID 462 (D): H 8.599 8.599 8.597 0.002 RESID 463 (Q): N 117.028 117.028 117.424 -0.396 RESID 463 (Q): HA 4.667 4.667 4.494 0.173 RESID 463 (Q): C 173.563 173.563 174.239 -0.676 RESID 463 (Q): CA 54.227 54.227 54.956 -0.729 RESID 463 (Q): CB 33.204 33.204 30.806 2.398 RESID 463 (Q): H 8.755 8.755 7.714 1.041 RESID 464 (L): N 127.581 127.581 117.547 10.034 RESID 464 (L): HA 5.307 5.307 5.211 0.096 RESID 464 (L): C 175.838 175.838 175.736 0.102 RESID 464 (L): CA 54.667 54.667 53.566 1.101 RESID 464 (L): CB 44.018 44.018 43.875 0.143 RESID 464 (L): H 8.415 8.415 8.212 0.203 RESID 465 (V): N 119.279 119.279 115.165 4.114 RESID 465 (V): HA 4.774 4.774 4.484 0.290 RESID 465 (V): C 173.711 173.711 174.749 -1.038 RESID 465 (V): CA 58.517 58.517 59.395 -0.878 RESID 465 (V): CB 36.110 36.110 35.308 0.802 RESID 465 (V): H 8.695 8.695 7.938 0.757 RESID 466 (M): N 119.214 119.214 118.484 0.730 RESID 466 (M): HA 5.247 5.247 5.092 0.155 RESID 466 (M): C 176.491 176.491 177.163 -0.672 RESID 466 (M): CA 52.783 52.783 53.793 -1.010 RESID 466 (M): CB 33.609 33.609 34.280 -0.671 RESID 466 (M): H 8.073 8.073 8.264 -0.191 RESID 467 (V): N 119.566 119.566 121.660 -2.094 RESID 467 (V): HA 3.420 3.420 3.891 -0.471 RESID 467 (V): C 176.899 176.899 177.602 -0.703 RESID 467 (V): CA 64.475 64.475 64.123 0.352 RESID 467 (V): CB 32.180 32.180 31.145 1.035 RESID 467 (V): H 7.891 7.891 7.920 -0.029 RESID 468 (G): N 115.391 115.391 115.754 -0.363 RESID 468 (G): C 174.446 174.446 174.173 0.273 RESID 468 (G): CA 44.690 44.690 44.794 -0.104 RESID 468 (G): H 9.784 9.784 8.888 0.896 RESID 469 (Q): N 120.312 120.312 120.971 -0.659 RESID 469 (Q): HA 4.396 4.396 4.396 -0.000 RESID 469 (Q): C 174.534 174.534 175.487 -0.953 RESID 469 (Q): CA 55.882 55.882 55.078 0.804 RESID 469 (Q): CB 30.330 30.330 30.725 -0.395 RESID 469 (Q): H 7.948 7.948 7.532 0.416 RESID 470 (R): N 122.876 122.876 123.477 -0.601 RESID 470 (R): HA 4.559 4.559 5.311 -0.752 RESID 470 (R): C 175.944 175.944 175.495 0.449 RESID 470 (R): CA 55.425 55.425 55.519 -0.094 RESID 470 (R): CB 31.418 31.418 30.840 0.578 RESID 470 (R): H 8.133 8.133 8.422 -0.289 RESID 471 (V): N 126.868 126.868 121.667 5.201 RESID 471 (V): HA 4.125 4.125 4.282 -0.157 RESID 471 (V): C 173.258 173.258 173.783 -0.525 RESID 471 (V): CA 60.324 60.324 59.858 0.466 RESID 471 (V): CB 34.719 34.719 36.142 -1.423 RESID 471 (V): H 8.809 8.809 8.602 0.207 RESID 472 (E): N 126.535 126.535 126.774 -0.239 RESID 472 (E): HA 5.064 5.064 4.865 0.199 RESID 472 (E): C 175.149 175.149 175.292 -0.143 RESID 472 (E): CA 54.581 54.581 54.810 -0.229 RESID 472 (E): CB 32.264 32.264 31.482 0.782 RESID 472 (E): H 8.650 8.650 8.212 0.438 RESID 473 (F): N 125.481 125.481 124.738 0.743 RESID 473 (F): HA 4.731 4.731 4.733 -0.002 RESID 473 (F): C 175.039 175.039 175.050 -0.011 RESID 473 (F): CA 57.568 57.568 57.118 0.450 RESID 473 (F): CB 41.957 41.957 41.206 0.751 RESID 473 (F): H 9.269 9.269 8.961 0.308 RESID 474 (E): N 120.740 120.740 124.476 -3.736 RESID 474 (E): HA 5.345 5.345 5.182 0.163 RESID 474 (E): C 174.352 174.352 175.893 -1.541 RESID 474 (E): CA 54.701 54.701 55.020 -0.319 RESID 474 (E): CB 33.357 33.357 31.821 1.536 RESID 474 (E): H 8.464 8.464 9.143 -0.679 RESID 475 (C): N 121.489 121.489 120.122 1.367 RESID 475 (C): HA 4.808 4.808 5.564 -0.756 RESID 475 (C): C 172.098 172.098 173.450 -1.352 RESID 475 (C): CA 56.609 56.609 56.198 0.411 RESID 475 (C): CB 30.959 30.959 30.830 0.129 RESID 475 (C): H 8.975 8.975 8.595 0.380 RESID 476 (E): N 123.429 123.429 122.791 0.638 RESID 476 (E): HA 5.508 5.508 4.713 0.795 RESID 476 (E): C 175.188 175.188 175.051 0.137 RESID 476 (E): CA 55.034 55.034 55.042 -0.008 RESID 476 (E): CB 34.226 34.226 33.493 0.733 RESID 476 (E): H 8.550 8.550 8.390 0.160 RESID 477 (V): N 116.564 116.564 118.682 -2.118 RESID 477 (V): HA 5.411 5.411 4.844 0.567 RESID 477 (V): C 177.337 177.337 174.948 2.389 RESID 477 (V): CA 58.807 58.807 58.818 -0.011 RESID 477 (V): CB 33.847 33.847 34.231 -0.384 RESID 477 (V): H 8.713 8.713 8.028 0.685 RESID 478 (S): N 111.232 111.232 115.789 -4.557 RESID 478 (S): HA 4.040 4.040 4.373 -0.333 RESID 478 (S): C 173.819 173.819 174.335 -0.516 RESID 478 (S): CA 61.120 61.120 59.443 1.677 RESID 478 (S): CB 63.537 63.537 63.797 -0.261 RESID 478 (S): H 8.756 8.756 8.500 0.256 RESID 479 (E): N 116.963 116.963 119.711 -2.748 RESID 479 (E): HA 4.846 4.846 4.449 0.397 RESID 479 (E): C 175.936 175.936 174.834 1.102 RESID 479 (E): CA 54.505 54.505 54.453 0.052 RESID 479 (E): CB 33.938 33.938 32.345 1.593 RESID 479 (E): H 6.771 6.771 7.705 -0.934 RESID 480 (E): N 124.445 124.445 124.450 -0.005 RESID 480 (E): HA 4.402 4.402 4.284 0.118 RESID 480 (E): C 176.539 176.539 177.161 -0.622 RESID 480 (E): CA 57.860 57.860 55.900 1.960 RESID 480 (E): CB 30.072 30.072 29.523 0.549 RESID 480 (E): H 9.224 9.224 8.668 0.556 RESID 481 (G): C 174.358 174.358 174.438 -0.080 RESID 481 (G): CA 45.799 45.799 45.645 0.154 RESID 482 (A): N 121.272 121.272 122.002 -0.730 RESID 482 (A): HA 4.369 4.369 4.295 0.074 RESID 482 (A): C 177.182 177.182 176.718 0.464 RESID 482 (A): CA 52.389 52.389 52.037 0.352 RESID 482 (A): CB 20.558 20.558 20.371 0.187 RESID 482 (A): H 7.407 7.407 7.714 -0.307 RESID 483 (Q): N 121.348 121.348 122.185 -0.837 RESID 483 (Q): HA 4.434 4.434 4.462 -0.028 RESID 483 (Q): C 175.702 175.702 174.890 0.812 RESID 483 (Q): CA 55.355 55.355 55.134 0.221 RESID 483 (Q): CB 28.785 28.785 27.287 1.498 RESID 483 (Q): H 8.508 8.508 8.668 -0.160 RESID 484 (V): N 118.367 118.367 118.951 -0.584 RESID 484 (V): HA 4.907 4.907 4.800 0.107 RESID 484 (V): C 174.865 174.865 174.748 0.117 RESID 484 (V): CA 58.403 58.403 59.977 -1.574 RESID 484 (V): CB 34.477 34.477 34.592 -0.115 RESID 484 (V): H 8.269 8.269 7.920 0.349 RESID 485 (K): N 119.929 119.929 120.617 -0.688 RESID 485 (K): HA 4.586 4.586 4.686 -0.100 RESID 485 (K): C 173.947 173.947 174.326 -0.379 RESID 485 (K): CA 54.986 54.986 54.436 0.550 RESID 485 (K): CB 36.634 36.634 35.541 1.093 RESID 485 (K): H 8.013 8.013 8.840 -0.827 RESID 486 (W): N 123.614 123.614 121.175 2.439 RESID 486 (W): HA 5.602 5.602 4.902 0.700 RESID 486 (W): C 175.998 175.998 175.413 0.585 RESID 486 (W): CA 55.808 55.808 56.710 -0.902 RESID 486 (W): CB 32.003 32.003 30.920 1.083 RESID 486 (W): H 8.776 8.776 8.700 0.076 RESID 487 (L): N 121.275 121.275 123.587 -2.312 RESID 487 (L): HA 5.181 5.181 5.168 0.013 RESID 487 (L): C 175.805 175.805 175.068 0.737 RESID 487 (L): CA 53.541 53.541 53.450 0.091 RESID 487 (L): CB 46.105 46.105 45.907 0.198 RESID 487 (L): H 9.581 9.581 8.488 1.093 RESID 488 (K): N 119.146 119.146 123.025 -3.879 RESID 488 (K): HA 4.439 4.439 4.470 -0.031 RESID 488 (K): C 176.682 176.682 176.242 0.440 RESID 488 (K): CA 55.102 55.102 54.618 0.484 RESID 488 (K): CB 35.535 35.535 33.921 1.614 RESID 488 (K): H 8.681 8.681 8.787 -0.106 RESID 489 (D): N 130.284 130.284 127.914 2.370 RESID 489 (D): HA 4.361 4.361 4.411 -0.050 RESID 489 (D): C 176.145 176.145 176.026 0.119 RESID 489 (D): CA 55.968 55.968 55.453 0.515 RESID 489 (D): CB 40.051 40.051 40.018 0.033 RESID 489 (D): H 9.860 9.860 9.401 0.459 RESID 490 (G): N 101.712 101.712 103.750 -2.038 RESID 490 (G): C 173.542 173.542 174.277 -0.735 RESID 490 (G): CA 45.240 45.240 45.075 0.165 RESID 490 (G): H 8.668 8.668 8.560 0.108 RESID 491 (V): N 123.365 123.365 123.474 -0.109 RESID 491 (V): HA 4.168 4.168 4.101 0.067 RESID 491 (V): C 175.179 175.179 175.045 0.134 RESID 491 (V): CA 61.629 61.629 61.666 -0.037 RESID 491 (V): CB 33.515 33.515 32.931 0.584 RESID 491 (V): H 7.917 7.917 7.613 0.304 RESID 492 (E): N 127.979 127.979 127.939 0.040 RESID 492 (E): HA 4.395 4.395 4.269 0.126 RESID 492 (E): C 176.695 176.695 176.188 0.507 RESID 492 (E): CA 57.585 57.585 56.441 1.145 RESID 492 (E): CB 29.870 29.870 30.011 -0.141 RESID 492 (E): H 8.759 8.759 8.795 -0.036 RESID 493 (L): N 127.568 127.568 130.471 -2.903 RESID 493 (L): HA 4.539 4.539 4.389 0.150 RESID 493 (L): C 176.807 176.807 176.136 0.671 RESID 493 (L): CA 54.305 54.305 53.855 0.450 RESID 493 (L): CB 41.768 41.768 41.549 0.219 RESID 493 (L): H 8.884 8.884 7.984 0.900 RESID 494 (T): N 115.006 115.006 117.306 -2.300 RESID 494 (T): HA 4.462 4.462 4.237 0.225 RESID 494 (T): C 174.638 174.638 175.225 -0.587 RESID 494 (T): CA 61.263 61.263 62.529 -1.266 RESID 494 (T): CB 70.112 70.112 69.881 0.231 RESID 494 (T): H 8.315 8.315 8.099 0.216 RESID 495 (R): N 121.376 121.376 125.566 -4.190 RESID 495 (R): HA 4.236 4.236 4.617 -0.381 RESID 495 (R): C 176.661 176.661 176.802 -0.141 RESID 495 (R): CA 56.528 56.528 55.772 0.756 RESID 495 (R): CB 29.747 29.747 29.732 0.015 RESID 495 (R): H 8.442 8.442 8.443 -0.001 RESID 496 (E): N 120.213 120.213 120.980 -0.767 RESID 496 (E): HA 4.300 4.300 4.200 0.100 RESID 496 (E): C 176.615 176.615 176.418 0.197 RESID 496 (E): CA 57.036 57.036 58.068 -1.032 RESID 496 (E): CB 30.369 30.369 29.788 0.581 RESID 496 (E): H 8.230 8.230 7.963 0.267 RESID 497 (E): N 120.969 120.969 117.591 3.378 RESID 497 (E): HA 4.432 4.432 4.463 -0.031 RESID 497 (E): C 176.587 176.587 174.973 1.614 RESID 497 (E): CA 56.731 56.731 55.778 0.953 RESID 497 (E): CB 29.467 29.467 30.267 -0.801 RESID 497 (E): H 8.286 8.286 7.826 0.460 RESID 498 (T): N 114.281 114.281 116.112 -1.831 RESID 498 (T): HA 4.540 4.540 4.667 -0.127 RESID 498 (T): C 174.512 174.512 173.872 0.640 RESID 498 (T): CA 61.494 61.494 60.460 1.034 RESID 498 (T): CB 70.298 70.298 69.640 0.658 RESID 498 (T): H 8.192 8.192 8.111 0.081 RESID 499 (F): N 119.424 119.424 124.117 -4.693 RESID 499 (F): HA 4.557 4.557 4.523 0.034 RESID 499 (F): C 176.196 176.196 176.909 -0.713 RESID 499 (F): CA 58.536 58.536 59.664 -1.128 RESID 499 (F): CB 38.497 38.497 39.426 -0.929 RESID 499 (F): H 8.191 8.191 8.655 -0.464 RESID 500 (K): N 120.866 120.866 118.102 2.764 RESID 500 (K): HA 4.011 4.011 4.109 -0.098 RESID 500 (K): C 175.712 175.712 175.310 0.402 RESID 500 (K): CA 57.773 57.773 57.925 -0.152 RESID 500 (K): CB 33.363 33.363 32.916 0.447 RESID 500 (K): H 7.848 7.848 8.302 -0.454 RESID 501 (Y): N 114.937 114.937 116.482 -1.545 RESID 501 (Y): HA 5.313 5.313 5.078 0.235 RESID 501 (Y): C 175.113 175.113 174.974 0.139 RESID 501 (Y): CA 55.044 55.044 57.014 -1.970 RESID 501 (Y): CB 41.727 41.727 40.274 1.453 RESID 501 (Y): H 7.214 7.214 7.419 -0.205 RESID 502 (R): N 119.116 119.116 117.069 2.047 RESID 502 (R): HA 4.543 4.543 4.548 -0.005 RESID 502 (R): C 173.549 173.549 174.167 -0.618 RESID 502 (R): CA 54.462 54.462 55.366 -0.904 RESID 502 (R): CB 32.980 32.980 33.977 -0.997 RESID 502 (R): H 8.663 8.663 7.942 0.721 RESID 503 (F): N 121.105 121.105 124.448 -3.343 RESID 503 (F): HA 5.281 5.281 5.111 0.170 RESID 503 (F): C 176.268 176.268 176.410 -0.142 RESID 503 (F): CA 55.736 55.736 57.698 -1.962 RESID 503 (F): CB 41.345 41.345 39.544 1.800 RESID 503 (F): H 8.691 8.691 8.811 -0.120 RESID 504 (K): N 121.191 121.191 125.686 -4.495 RESID 504 (K): HA 4.892 4.892 4.831 0.061 RESID 504 (K): C 174.929 174.929 175.201 -0.272 RESID 504 (K): CA 55.269 55.269 54.408 0.861 RESID 504 (K): CB 36.405 36.405 35.057 1.348 RESID 504 (K): H 8.914 8.914 9.101 -0.187 RESID 505 (K): N 126.575 126.575 123.729 2.846 RESID 505 (K): HA 4.860 4.860 4.570 0.290 RESID 505 (K): C 174.542 174.542 175.412 -0.870 RESID 505 (K): CA 55.484 55.484 55.400 0.084 RESID 505 (K): CB 34.831 34.831 34.898 -0.067 RESID 505 (K): H 8.822 8.822 8.709 0.113 RESID 506 (D): N 125.932 125.932 128.753 -2.821 RESID 506 (D): HA 4.814 4.814 4.931 -0.117 RESID 506 (D): C 176.075 176.075 176.457 -0.382 RESID 506 (D): CA 52.597 52.597 53.367 -0.770 RESID 506 (D): CB 41.813 41.813 41.128 0.685 RESID 506 (D): H 8.911 8.911 8.857 0.054 RESID 507 (G): N 114.443 114.443 111.898 2.545 RESID 507 (G): C 175.318 175.318 175.418 -0.100 RESID 507 (G): CA 47.542 47.542 46.878 0.664 RESID 507 (G): H 8.989 8.989 8.480 0.509 RESID 508 (Q): N 128.587 128.587 123.080 5.507 RESID 508 (Q): HA 4.546 4.546 4.548 -0.002 RESID 508 (Q): C 174.087 174.087 176.359 -2.272 RESID 508 (Q): CA 57.107 57.107 56.143 0.964 RESID 508 (Q): CB 30.198 30.198 30.358 -0.160 RESID 508 (Q): H 9.426 9.426 8.075 1.351 RESID 509 (R): N 120.282 120.282 118.649 1.633 RESID 509 (R): HA 4.971 4.971 4.952 0.019 RESID 509 (R): C 174.531 174.531 174.861 -0.330 RESID 509 (R): CA 56.149 56.149 54.730 1.419 RESID 509 (R): CB 31.984 31.984 33.005 -1.021 RESID 509 (R): H 8.185 8.185 7.670 0.515 RESID 510 (H): N 122.738 122.738 119.059 3.679 RESID 510 (H): HA 5.128 5.128 5.484 -0.356 RESID 510 (H): C 174.763 174.763 174.899 -0.136 RESID 510 (H): CA 56.499 56.499 54.651 1.848 RESID 510 (H): CB 35.219 35.219 34.329 0.890 RESID 510 (H): H 8.766 8.766 9.066 -0.300 RESID 511 (H): N 118.975 118.975 120.403 -1.428 RESID 511 (H): HA 6.074 6.074 5.346 0.728 RESID 511 (H): C 173.805 173.805 173.804 0.001 RESID 511 (H): CA 53.886 53.886 55.047 -1.161 RESID 511 (H): CB 33.159 33.159 31.756 1.403 RESID 511 (H): H 9.314 9.314 9.275 0.039 RESID 512 (L): N 125.887 125.887 128.294 -2.407 RESID 512 (L): HA 4.382 4.382 4.539 -0.157 RESID 512 (L): C 174.018 174.018 174.518 -0.500 RESID 512 (L): CA 54.038 54.038 53.483 0.554 RESID 512 (L): CB 42.246 42.246 42.542 -0.296 RESID 512 (L): H 8.403 8.403 8.830 -0.427 RESID 513 (I): N 127.359 127.359 129.559 -2.200 RESID 513 (I): HA 4.953 4.953 4.735 0.218 RESID 513 (I): C 175.456 175.456 174.043 1.413 RESID 513 (I): CA 59.184 59.184 59.010 0.174 RESID 513 (I): CB 40.899 40.899 39.643 1.256 RESID 513 (I): H 8.885 8.885 8.155 0.730 RESID 514 (I): N 126.969 126.969 130.854 -3.885 RESID 514 (I): HA 4.391 4.391 4.388 0.003 RESID 514 (I): C 175.544 175.544 175.740 -0.196 RESID 514 (I): CA 60.181 60.181 60.836 -0.655 RESID 514 (I): CB 39.580 39.580 37.317 2.263 RESID 514 (I): H 8.929 8.929 8.846 0.083 RESID 515 (N): N 124.537 124.537 125.939 -1.402 RESID 515 (N): HA 4.187 4.187 4.456 -0.269 RESID 515 (N): C 174.955 174.955 175.175 -0.220 RESID 515 (N): CA 57.082 57.082 56.302 0.780 RESID 515 (N): CB 38.847 38.847 39.039 -0.192 RESID 515 (N): H 8.112 8.112 8.831 -0.719 RESID 516 (E): N 117.395 117.395 118.589 -1.194 RESID 516 (E): HA 3.780 3.780 4.485 -0.705 RESID 516 (E): C 173.992 173.992 174.217 -0.225 RESID 516 (E): CA 55.067 55.067 55.384 -0.317 RESID 516 (E): CB 31.592 31.592 31.267 0.324 RESID 516 (E): H 8.156 8.156 7.812 0.344 RESID 517 (A): N 125.988 125.988 129.658 -3.670 RESID 517 (A): HA 4.145 4.145 4.607 -0.462 RESID 517 (A): C 177.314 177.314 176.361 0.953 RESID 517 (A): CA 53.495 53.495 51.490 2.005 RESID 517 (A): CB 18.842 18.842 20.022 -1.180 RESID 517 (A): H 8.703 8.703 8.170 0.533 RESID 518 (M): N 123.199 123.199 121.879 1.320 RESID 518 (M): HA 4.845 4.845 4.586 0.259 RESID 518 (M): C 177.647 177.647 177.312 0.335 RESID 518 (M): CA 53.070 53.070 53.286 -0.216 RESID 518 (M): CB 35.877 35.877 32.798 3.079 RESID 518 (M): H 9.802 9.802 8.879 0.923 RESID 519 (L): N 123.266 123.266 121.817 1.449 RESID 519 (L): HA 3.822 3.822 4.119 -0.297 RESID 519 (L): C 180.760 180.760 179.524 1.236 RESID 519 (L): CA 59.358 59.358 58.524 0.834 RESID 519 (L): CB 40.910 40.910 40.714 0.196 RESID 519 (L): H 9.097 9.097 8.460 0.637 RESID 520 (E): N 115.379 115.379 117.090 -1.711 RESID 520 (E): HA 4.243 4.243 4.251 -0.008 RESID 520 (E): C 176.447 176.447 176.725 -0.278 RESID 520 (E): CA 58.255 58.255 57.595 0.660 RESID 520 (E): CB 28.497 28.497 29.143 -0.646 RESID 520 (E): H 9.071 9.071 8.365 0.706 RESID 521 (D): N 117.057 117.057 118.430 -1.373 RESID 521 (D): HA 4.650 4.650 4.571 0.079 RESID 521 (D): C 176.747 176.747 177.548 -0.801 RESID 521 (D): CA 55.790 55.790 56.032 -0.242 RESID 521 (D): CB 40.882 40.882 41.236 -0.354 RESID 521 (D): H 8.089 8.089 7.414 0.675 RESID 522 (A): N 123.576 123.576 121.787 1.789 RESID 522 (A): HA 4.138 4.138 4.338 -0.200 RESID 522 (A): C 176.493 176.493 178.018 -1.525 RESID 522 (A): CA 53.668 53.668 54.179 -0.511 RESID 522 (A): CB 19.822 19.822 19.134 0.688 RESID 522 (A): H 7.560 7.560 7.394 0.166 RESID 523 (G): N 107.939 107.939 106.179 1.760 RESID 523 (G): C 171.581 171.581 173.129 -1.548 RESID 523 (G): CA 44.966 44.966 45.507 -0.541 RESID 523 (G): H 8.486 8.486 7.634 0.852 RESID 524 (H): N 119.624 119.624 118.970 0.654 RESID 524 (H): HA 5.284 5.284 4.931 0.353 RESID 524 (H): C 174.529 174.529 174.525 0.004 RESID 524 (H): CA 55.966 55.966 55.109 0.857 RESID 524 (H): CB 29.911 29.911 30.573 -0.662 RESID 524 (H): H 9.138 9.138 8.268 0.870 RESID 525 (Y): N 127.402 127.402 126.484 0.918 RESID 525 (Y): HA 5.188 5.188 4.859 0.329 RESID 525 (Y): C 173.765 173.765 174.336 -0.571 RESID 525 (Y): CA 57.235 57.235 58.674 -1.439 RESID 525 (Y): CB 40.847 40.847 39.478 1.369 RESID 525 (Y): H 9.571 9.571 8.231 1.340 RESID 526 (A): N 121.895 121.895 125.944 -4.049 RESID 526 (A): HA 5.595 5.595 4.990 0.605 RESID 526 (A): C 175.256 175.256 174.709 0.547 RESID 526 (A): CA 49.674 49.674 50.300 -0.626 RESID 526 (A): CB 24.106 24.106 22.626 1.480 RESID 526 (A): H 9.096 9.096 8.974 0.122 RESID 527 (L): N 121.830 121.830 124.056 -2.226 RESID 527 (L): HA 4.566 4.566 4.163 0.403 RESID 527 (L): C 175.945 175.945 175.171 0.774 RESID 527 (L): CA 52.867 52.867 53.984 -1.117 RESID 527 (L): CB 42.946 42.946 43.110 -0.164 RESID 527 (L): H 8.164 8.164 7.858 0.306 RESID 528 (C): N 122.905 122.905 126.822 -3.917 RESID 528 (C): HA 4.983 4.983 4.683 0.300 RESID 528 (C): C 174.337 174.337 174.501 -0.164 RESID 528 (C): CA 57.228 57.228 57.711 -0.483 RESID 528 (C): CB 29.887 29.887 27.278 2.609 RESID 528 (C): H 8.974 8.974 8.847 0.128 RESID 529 (T): N 116.293 116.293 116.564 -0.271 RESID 529 (T): HA 4.693 4.693 4.917 -0.224 RESID 529 (T): C 175.292 175.292 175.613 -0.321 RESID 529 (T): CA 59.531 59.531 59.468 0.062 RESID 529 (T): CB 71.282 71.282 70.982 0.300 RESID 529 (T): H 8.660 8.660 7.787 0.873 RESID 530 (S): N 115.090 115.090 115.366 -0.276 RESID 530 (S): HA 4.255 4.255 4.158 0.097 RESID 530 (S): C 175.719 175.719 175.200 0.519 RESID 530 (S): CA 59.970 59.970 59.752 0.218 RESID 530 (S): CB 62.914 62.914 62.769 0.145 RESID 530 (S): H 9.373 9.373 8.792 0.581 RESID 531 (G): N 108.629 108.629 107.095 1.534 RESID 531 (G): C 173.708 173.708 173.886 -0.178 RESID 531 (G): CA 45.032 45.032 44.684 0.348 RESID 531 (G): H 8.145 8.145 7.334 0.811 RESID 532 (G): N 109.085 109.085 108.170 0.915 RESID 532 (G): C 170.571 170.571 172.845 -2.274 RESID 532 (G): CA 45.443 45.443 44.239 1.204 RESID 532 (G): H 7.518 7.518 8.229 -0.711 RESID 533 (Q): N 116.769 116.769 124.446 -7.677 RESID 533 (Q): HA 5.329 5.329 4.539 0.790 RESID 533 (Q): C 174.087 174.087 174.424 -0.337 RESID 533 (Q): CA 54.453 54.453 54.796 -0.343 RESID 533 (Q): CB 32.474 32.474 30.387 2.087 RESID 533 (Q): H 8.302 8.302 8.456 -0.154 RESID 534 (A): N 126.978 126.978 129.975 -2.997 RESID 534 (A): HA 4.845 4.845 4.721 0.124 RESID 534 (A): C 174.509 174.509 174.969 -0.460 RESID 534 (A): CA 50.792 50.792 50.798 -0.006 RESID 534 (A): CB 22.023 22.023 21.644 0.379 RESID 534 (A): H 8.863 8.863 8.250 0.613 RESID 535 (L): N 122.725 122.725 122.578 0.147 RESID 535 (L): HA 5.386 5.386 4.929 0.457 RESID 535 (L): C 176.477 176.477 175.180 1.297 RESID 535 (L): CA 54.253 54.253 54.049 0.204 RESID 535 (L): CB 46.315 46.315 45.274 1.041 RESID 535 (L): H 8.438 8.438 8.396 0.042 RESID 536 (A): N 125.405 125.405 128.156 -2.751 RESID 536 (A): HA 4.740 4.740 4.805 -0.065 RESID 536 (A): C 174.310 174.310 174.893 -0.583 RESID 536 (A): CA 51.928 51.928 51.693 0.235 RESID 536 (A): CB 24.477 24.477 22.705 1.772 RESID 536 (A): H 9.336 9.336 9.076 0.260 RESID 537 (E): N 121.895 121.895 119.612 2.283 RESID 537 (E): HA 4.919 4.919 4.769 0.150 RESID 537 (E): C 174.790 174.790 174.937 -0.147 RESID 537 (E): CA 54.758 54.758 55.653 -0.895 RESID 537 (E): CB 32.505 32.505 32.275 0.230 RESID 537 (E): H 9.296 9.296 8.811 0.485 RESID 538 (L): N 125.064 125.064 127.128 -2.064 RESID 538 (L): HA 5.365 5.365 4.806 0.559 RESID 538 (L): C 175.931 175.931 175.613 0.318 RESID 538 (L): CA 53.389 53.389 54.043 -0.654 RESID 538 (L): CB 45.315 45.315 44.400 0.915 RESID 538 (L): H 9.274 9.274 8.307 0.967 RESID 539 (I): N 130.885 130.885 125.945 4.940 RESID 539 (I): HA 4.282 4.282 4.315 -0.033 RESID 539 (I): C 173.958 173.958 174.382 -0.424 RESID 539 (I): CA 61.171 61.171 60.258 0.914 RESID 539 (I): CB 39.901 39.901 40.066 -0.165 RESID 539 (I): H 8.867 8.867 8.458 0.409 RESID 540 (V): N 125.478 125.478 127.259 -1.781 RESID 540 (V): HA 4.770 4.770 4.950 -0.180 RESID 540 (V): C 174.948 174.948 175.321 -0.373 RESID 540 (V): CA 60.316 60.316 61.026 -0.710 RESID 540 (V): CB 33.691 33.691 33.785 -0.094 RESID 540 (V): H 7.880 7.880 8.589 -0.709 RESID 541 (Q): N 126.082 126.082 126.624 -0.542 RESID 541 (Q): HA 4.618 4.618 4.678 -0.060 RESID 541 (Q): C 174.952 174.952 174.514 0.438 RESID 541 (Q): CA 54.372 54.372 53.814 0.558 RESID 541 (Q): CB 31.571 31.571 32.397 -0.826 RESID 541 (Q): H 9.066 9.066 8.212 0.854 RESID 542 (E): N 122.178 122.178 122.524 -0.346 RESID 542 (E): HA 4.312 4.312 4.304 0.008 RESID 542 (E): C 175.419 175.419 175.368 0.051 RESID 542 (E): CA 57.108 57.108 56.548 0.560 RESID 542 (E): CB 31.266 31.266 30.061 1.205 RESID 542 (E): H 8.742 8.742 8.625 0.117 N HA C CA CB H RESID 452 (M): 3.594 ----- 0.084 0.684 -1.143 0.486 RESID 453 (P): ----- -0.113 -0.662 0.256 0.148 ----- RESID 454 (V): -1.073 -0.181 -0.146 0.456 1.015 -0.653 RESID 455 (L): -0.036 -0.083 0.749 -1.626 -0.469 0.524 RESID 456 (I): -3.562 -0.150 0.271 -0.668 -0.849 0.041 RESID 457 (T): 1.567 -0.014 0.645 0.083 -1.847 0.185 RESID 458 (R): -0.235 0.041 -0.435 1.325 1.042 -0.165 RESID 459 (P): ----- -0.070 -0.609 0.127 0.538 ----- RESID 460 (L): -4.823 -0.319 -2.191 0.831 3.174 -2.172 RESID 461 (E): 1.540 0.478 -1.041 -2.209 1.766 -0.448 RESID 462 (D): 1.562 0.307 0.887 1.028 0.100 0.002 RESID 463 (Q): -0.396 0.173 -0.676 -0.729 2.398 1.041 RESID 464 (L): 10.034 0.096 0.102 1.101 0.143 0.203 RESID 465 (V): 4.114 0.290 -1.038 -0.878 0.802 0.757 RESID 466 (M): 0.730 0.155 -0.672 -1.010 -0.671 -0.191 RESID 467 (V): -2.094 -0.471 -0.703 0.352 1.035 -0.029 RESID 468 (G): -0.363 ----- 0.273 -0.104 ----- 0.896 RESID 469 (Q): -0.659 -0.000 -0.953 0.804 -0.395 0.416 RESID 470 (R): -0.601 -0.752 0.449 -0.094 0.578 -0.289 RESID 471 (V): 5.201 -0.157 -0.525 0.466 -1.423 0.207 RESID 472 (E): -0.239 0.199 -0.143 -0.229 0.782 0.438 RESID 473 (F): 0.743 -0.002 -0.011 0.450 0.751 0.308 RESID 474 (E): -3.736 0.163 -1.541 -0.319 1.536 -0.679 RESID 475 (C): 1.367 -0.756 -1.352 0.411 0.129 0.380 RESID 476 (E): 0.638 0.795 0.137 -0.008 0.733 0.160 RESID 477 (V): -2.118 0.567 2.389 -0.011 -0.384 0.685 RESID 478 (S): -4.557 -0.333 -0.516 1.677 -0.261 0.256 RESID 479 (E): -2.748 0.397 1.102 0.052 1.593 -0.934 RESID 480 (E): -0.005 0.118 -0.622 1.960 0.549 0.556 RESID 481 (G): ----- ----- -0.080 0.154 ----- ----- RESID 482 (A): -0.730 0.074 0.464 0.352 0.187 -0.307 RESID 483 (Q): -0.837 -0.028 0.812 0.221 1.498 -0.160 RESID 484 (V): -0.584 0.107 0.117 -1.574 -0.115 0.349 RESID 485 (K): -0.688 -0.100 -0.379 0.550 1.093 -0.827 RESID 486 (W): 2.439 0.700 0.585 -0.902 1.083 0.076 RESID 487 (L): -2.312 0.013 0.737 0.091 0.198 1.093 RESID 488 (K): -3.879 -0.031 0.440 0.484 1.614 -0.106 RESID 489 (D): 2.370 -0.050 0.119 0.515 0.033 0.459 RESID 490 (G): -2.038 ----- -0.735 0.165 ----- 0.108 RESID 491 (V): -0.109 0.067 0.134 -0.037 0.584 0.304 RESID 492 (E): 0.040 0.126 0.507 1.145 -0.141 -0.036 RESID 493 (L): -2.903 0.150 0.671 0.450 0.219 0.900 RESID 494 (T): -2.300 0.225 -0.587 -1.266 0.231 0.216 RESID 495 (R): -4.190 -0.381 -0.141 0.756 0.015 -0.001 RESID 496 (E): -0.767 0.100 0.197 -1.032 0.581 0.267 RESID 497 (E): 3.378 -0.031 1.614 0.953 -0.801 0.460 RESID 498 (T): -1.831 -0.127 0.640 1.034 0.658 0.081 RESID 499 (F): -4.693 0.034 -0.713 -1.128 -0.929 -0.464 RESID 500 (K): 2.764 -0.098 0.402 -0.152 0.447 -0.454 RESID 501 (Y): -1.545 0.235 0.139 -1.970 1.453 -0.205 RESID 502 (R): 2.047 -0.005 -0.618 -0.904 -0.997 0.721 RESID 503 (F): -3.343 0.170 -0.142 -1.962 1.800 -0.120 RESID 504 (K): -4.495 0.061 -0.272 0.861 1.348 -0.187 RESID 505 (K): 2.846 0.290 -0.870 0.084 -0.067 0.113 RESID 506 (D): -2.821 -0.117 -0.382 -0.770 0.685 0.054 RESID 507 (G): 2.545 ----- -0.100 0.664 ----- 0.509 RESID 508 (Q): 5.507 -0.002 -2.272 0.964 -0.160 1.351 RESID 509 (R): 1.633 0.019 -0.330 1.419 -1.021 0.515 RESID 510 (H): 3.679 -0.356 -0.136 1.848 0.890 -0.300 RESID 511 (H): -1.428 0.728 0.001 -1.161 1.403 0.039 RESID 512 (L): -2.407 -0.157 -0.500 0.554 -0.296 -0.427 RESID 513 (I): -2.200 0.218 1.413 0.174 1.256 0.730 RESID 514 (I): -3.885 0.003 -0.196 -0.655 2.263 0.083 RESID 515 (N): -1.402 -0.269 -0.220 0.780 -0.192 -0.719 RESID 516 (E): -1.194 -0.705 -0.225 -0.317 0.324 0.344 RESID 517 (A): -3.670 -0.462 0.953 2.005 -1.180 0.533 RESID 518 (M): 1.320 0.259 0.335 -0.216 3.079 0.923 RESID 519 (L): 1.449 -0.297 1.236 0.834 0.196 0.637 RESID 520 (E): -1.711 -0.008 -0.278 0.660 -0.646 0.706 RESID 521 (D): -1.373 0.079 -0.801 -0.242 -0.354 0.675 RESID 522 (A): 1.789 -0.200 -1.525 -0.511 0.688 0.166 RESID 523 (G): 1.760 ----- -1.548 -0.541 ----- 0.852 RESID 524 (H): 0.654 0.353 0.004 0.857 -0.662 0.870 RESID 525 (Y): 0.918 0.329 -0.571 -1.439 1.369 1.340 RESID 526 (A): -4.049 0.605 0.547 -0.626 1.480 0.122 RESID 527 (L): -2.226 0.403 0.774 -1.117 -0.164 0.306 RESID 528 (C): -3.917 0.300 -0.164 -0.483 2.609 0.128 RESID 529 (T): -0.271 -0.224 -0.321 0.062 0.300 0.873 RESID 530 (S): -0.276 0.097 0.519 0.218 0.145 0.581 RESID 531 (G): 1.534 ----- -0.178 0.348 ----- 0.811 RESID 532 (G): 0.915 ----- -2.274 1.204 ----- -0.711 RESID 533 (Q): -7.677 0.790 -0.337 -0.343 2.087 -0.154 RESID 534 (A): -2.997 0.124 -0.460 -0.006 0.379 0.613 RESID 535 (L): 0.147 0.457 1.297 0.204 1.041 0.042 RESID 536 (A): -2.751 -0.065 -0.583 0.235 1.772 0.260 RESID 537 (E): 2.283 0.150 -0.147 -0.895 0.230 0.485 RESID 538 (L): -2.064 0.559 0.318 -0.654 0.915 0.967 RESID 539 (I): 4.940 -0.033 -0.424 0.914 -0.165 0.409 RESID 540 (V): -1.781 -0.180 -0.373 -0.710 -0.094 -0.709 RESID 541 (Q): -0.542 -0.060 0.438 0.558 -0.826 0.854 RESID 542 (E): -0.346 0.008 0.051 0.560 1.205 0.117 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 88 Average Difference: 0.425 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 98 Average Difference: -0.095 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 92 Average Difference: 0.104 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 92 Average Difference: -0.058 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 85 Average Difference: -0.488 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 88 Average Difference: -0.206 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.656 4.656 4.695 -0.039 RESID 451 (H): C 174.793 174.793 174.739 0.054 RESID 451 (H): CA 55.947 55.947 56.122 -0.175 RESID 451 (H): CB 29.903 29.903 30.177 -0.274 RESID 452 (M): N 123.193 123.193 125.687 -2.494 RESID 452 (M): C 173.991 173.991 174.046 -0.055 RESID 452 (M): CA 53.192 53.192 52.606 0.586 RESID 452 (M): CB 31.977 31.977 32.323 -0.346 RESID 452 (M): H 8.342 8.342 8.439 -0.097 RESID 453 (P): HA 4.293 4.293 4.475 -0.182 RESID 453 (P): C 175.733 175.733 176.101 -0.368 RESID 453 (P): CA 62.734 62.734 61.902 0.832 RESID 453 (P): CB 32.139 32.139 32.690 -0.550 RESID 454 (V): N 122.227 122.227 121.145 1.082 RESID 454 (V): HA 3.732 3.732 3.914 -0.182 RESID 454 (V): C 175.296 175.296 176.137 -0.841 RESID 454 (V): CA 63.126 63.126 62.839 0.287 RESID 454 (V): CB 32.085 32.085 30.639 1.446 RESID 454 (V): H 7.799 7.799 7.910 -0.111 RESID 455 (L): N 129.419 129.419 129.233 0.186 RESID 455 (L): HA 4.435 4.435 4.700 -0.265 RESID 455 (L): C 176.294 176.294 175.380 0.914 RESID 455 (L): CA 52.797 52.797 53.591 -0.794 RESID 455 (L): CB 43.631 43.631 45.277 -1.646 RESID 455 (L): H 8.571 8.571 8.435 0.136 RESID 456 (I): N 120.867 120.867 122.104 -1.237 RESID 456 (I): HA 4.229 4.229 4.530 -0.301 RESID 456 (I): C 176.619 176.619 176.277 0.342 RESID 456 (I): CA 60.780 60.780 60.619 0.161 RESID 456 (I): CB 36.796 36.796 38.537 -1.741 RESID 456 (I): H 8.507 8.507 8.293 0.214 RESID 457 (T): N 120.915 120.915 121.434 -0.519 RESID 457 (T): HA 4.285 4.285 4.297 -0.012 RESID 457 (T): C 175.963 175.963 174.927 1.036 RESID 457 (T): CA 62.753 62.753 62.892 -0.140 RESID 457 (T): CB 67.879 67.879 69.585 -1.706 RESID 457 (T): H 8.657 8.657 8.710 -0.053 RESID 458 (R): N 122.699 122.699 123.635 -0.936 RESID 458 (R): HA 4.923 4.923 4.902 0.021 RESID 458 (R): C 173.213 173.213 173.668 -0.455 RESID 458 (R): CA 53.918 53.918 52.508 1.410 RESID 458 (R): CB 32.559 32.559 30.977 1.583 RESID 458 (R): H 7.552 7.552 7.729 -0.177 RESID 459 (P): HA 4.298 4.298 4.431 -0.133 RESID 459 (P): C 175.741 175.741 176.582 -0.841 RESID 459 (P): CA 62.575 62.575 62.504 0.071 RESID 459 (P): CB 32.551 32.551 32.514 0.037 RESID 460 (L): N 115.474 115.474 120.912 -5.438 RESID 460 (L): HA 4.563 4.563 4.354 0.209 RESID 460 (L): C 176.142 176.142 177.662 -1.520 RESID 460 (L): CA 55.013 55.013 55.423 -0.410 RESID 460 (L): CB 45.292 45.292 42.592 2.700 RESID 460 (L): H 6.157 6.157 8.373 -2.216 RESID 461 (E): N 120.613 120.613 120.370 0.243 RESID 461 (E): HA 4.795 4.795 4.473 0.322 RESID 461 (E): C 175.540 175.540 176.435 -0.895 RESID 461 (E): CA 54.657 54.657 55.970 -1.313 RESID 461 (E): CB 32.600 32.600 30.917 1.683 RESID 461 (E): H 8.387 8.387 8.756 -0.369 RESID 462 (D): N 122.579 122.579 118.464 4.115 RESID 462 (D): HA 5.031 5.031 4.681 0.350 RESID 462 (D): C 176.359 176.359 175.372 0.987 RESID 462 (D): CA 55.433 55.433 54.310 1.123 RESID 462 (D): CB 41.069 41.069 41.003 0.066 RESID 462 (D): H 8.599 8.599 8.703 -0.104 RESID 463 (Q): N 117.028 117.028 116.834 0.194 RESID 463 (Q): HA 4.667 4.667 4.486 0.181 RESID 463 (Q): C 173.563 173.563 174.165 -0.602 RESID 463 (Q): CA 54.227 54.227 54.992 -0.765 RESID 463 (Q): CB 33.204 33.204 30.772 2.432 RESID 463 (Q): H 8.755 8.755 7.780 0.975 RESID 464 (L): N 127.581 127.581 118.390 9.191 RESID 464 (L): HA 5.307 5.307 4.868 0.439 RESID 464 (L): C 175.838 175.838 175.719 0.119 RESID 464 (L): CA 54.667 54.667 53.829 0.838 RESID 464 (L): CB 44.018 44.018 43.374 0.644 RESID 464 (L): H 8.415 8.415 8.252 0.163 RESID 465 (V): N 119.279 119.279 116.095 3.184 RESID 465 (V): HA 4.774 4.774 4.435 0.339 RESID 465 (V): C 173.711 173.711 174.638 -0.927 RESID 465 (V): CA 58.517 58.517 59.401 -0.884 RESID 465 (V): CB 36.110 36.110 35.539 0.571 RESID 465 (V): H 8.695 8.695 7.917 0.778 RESID 466 (M): N 119.214 119.214 118.616 0.598 RESID 466 (M): HA 5.247 5.247 5.151 0.096 RESID 466 (M): C 176.491 176.491 177.057 -0.566 RESID 466 (M): CA 52.783 52.783 54.180 -1.397 RESID 466 (M): CB 33.609 33.609 34.530 -0.921 RESID 466 (M): H 8.073 8.073 8.155 -0.082 RESID 467 (V): N 119.566 119.566 120.589 -1.023 RESID 467 (V): HA 3.420 3.420 4.178 -0.758 RESID 467 (V): C 176.899 176.899 177.557 -0.658 RESID 467 (V): CA 64.475 64.475 63.786 0.689 RESID 467 (V): CB 32.180 32.180 31.189 0.991 RESID 467 (V): H 7.891 7.891 8.251 -0.360 RESID 468 (G): N 115.391 115.391 115.710 -0.319 RESID 468 (G): C 174.446 174.446 173.484 0.962 RESID 468 (G): CA 44.690 44.690 44.810 -0.120 RESID 468 (G): H 9.784 9.784 8.360 1.424 RESID 469 (Q): N 120.312 120.312 121.087 -0.775 RESID 469 (Q): HA 4.396 4.396 4.472 -0.076 RESID 469 (Q): C 174.534 174.534 175.029 -0.495 RESID 469 (Q): CA 55.882 55.882 54.856 1.026 RESID 469 (Q): CB 30.330 30.330 30.983 -0.653 RESID 469 (Q): H 7.948 7.948 7.725 0.223 RESID 470 (R): N 122.876 122.876 123.894 -1.018 RESID 470 (R): HA 4.559 4.559 5.088 -0.529 RESID 470 (R): C 175.944 175.944 175.196 0.748 RESID 470 (R): CA 55.425 55.425 55.197 0.228 RESID 470 (R): CB 31.418 31.418 31.346 0.072 RESID 470 (R): H 8.133 8.133 8.450 -0.317 RESID 471 (V): N 126.868 126.868 121.880 4.988 RESID 471 (V): HA 4.125 4.125 4.248 -0.123 RESID 471 (V): C 173.258 173.258 173.660 -0.402 RESID 471 (V): CA 60.324 60.324 59.777 0.547 RESID 471 (V): CB 34.719 34.719 35.292 -0.573 RESID 471 (V): H 8.809 8.809 8.706 0.103 RESID 472 (E): N 126.535 126.535 127.420 -0.885 RESID 472 (E): HA 5.064 5.064 4.704 0.360 RESID 472 (E): C 175.149 175.149 175.121 0.028 RESID 472 (E): CA 54.581 54.581 54.522 0.059 RESID 472 (E): CB 32.264 32.264 31.812 0.452 RESID 472 (E): H 8.650 8.650 8.277 0.373 RESID 473 (F): N 125.481 125.481 125.171 0.310 RESID 473 (F): HA 4.731 4.731 4.920 -0.189 RESID 473 (F): C 175.039 175.039 174.883 0.156 RESID 473 (F): CA 57.568 57.568 56.791 0.777 RESID 473 (F): CB 41.957 41.957 40.596 1.361 RESID 473 (F): H 9.269 9.269 9.229 0.040 RESID 474 (E): N 120.740 120.740 125.502 -4.762 RESID 474 (E): HA 5.345 5.345 4.637 0.708 RESID 474 (E): C 174.352 174.352 175.221 -0.869 RESID 474 (E): CA 54.701 54.701 55.385 -0.684 RESID 474 (E): CB 33.357 33.357 32.266 1.091 RESID 474 (E): H 8.464 8.464 10.011 -1.547 RESID 475 (C): N 121.489 121.489 126.213 -4.724 RESID 475 (C): HA 4.808 4.808 5.178 -0.370 RESID 475 (C): C 172.098 172.098 172.959 -0.861 RESID 475 (C): CA 56.609 56.609 57.454 -0.845 RESID 475 (C): CB 30.959 30.959 30.423 0.536 RESID 475 (C): H 8.975 8.975 8.379 0.596 RESID 476 (E): N 123.429 123.429 128.121 -4.692 RESID 476 (E): HA 5.508 5.508 5.094 0.414 RESID 476 (E): C 175.188 175.188 175.420 -0.232 RESID 476 (E): CA 55.034 55.034 55.026 0.008 RESID 476 (E): CB 34.226 34.226 32.571 1.655 RESID 476 (E): H 8.550 8.550 8.250 0.300 RESID 477 (V): N 116.564 116.564 119.084 -2.520 RESID 477 (V): HA 5.411 5.411 5.146 0.265 RESID 477 (V): C 177.337 177.337 175.368 1.969 RESID 477 (V): CA 58.807 58.807 58.423 0.384 RESID 477 (V): CB 33.847 33.847 34.636 -0.789 RESID 477 (V): H 8.713 8.713 8.568 0.145 RESID 478 (S): N 111.232 111.232 114.431 -3.199 RESID 478 (S): HA 4.040 4.040 4.356 -0.316 RESID 478 (S): C 173.819 173.819 174.807 -0.988 RESID 478 (S): CA 61.120 61.120 60.134 0.986 RESID 478 (S): CB 63.537 63.537 63.961 -0.424 RESID 478 (S): H 8.756 8.756 8.376 0.380 RESID 479 (E): N 116.963 116.963 120.766 -3.803 RESID 479 (E): HA 4.846 4.846 4.475 0.371 RESID 479 (E): C 175.936 175.936 175.387 0.549 RESID 479 (E): CA 54.505 54.505 54.514 -0.009 RESID 479 (E): CB 33.938 33.938 31.797 2.141 RESID 479 (E): H 6.771 6.771 8.025 -1.254 RESID 480 (E): N 124.445 124.445 125.375 -0.930 RESID 480 (E): HA 4.402 4.402 4.268 0.134 RESID 480 (E): C 176.539 176.539 177.255 -0.716 RESID 480 (E): CA 57.860 57.860 56.522 1.338 RESID 480 (E): CB 30.072 30.072 28.935 1.137 RESID 480 (E): H 9.224 9.224 8.819 0.405 RESID 481 (G): C 174.358 174.358 174.266 0.092 RESID 481 (G): CA 45.799 45.799 45.669 0.131 RESID 482 (A): N 121.272 121.272 121.425 -0.153 RESID 482 (A): HA 4.369 4.369 4.399 -0.030 RESID 482 (A): C 177.182 177.182 177.561 -0.379 RESID 482 (A): CA 52.389 52.389 52.206 0.183 RESID 482 (A): CB 20.558 20.558 19.896 0.662 RESID 482 (A): H 7.407 7.407 7.504 -0.097 RESID 483 (Q): N 121.348 121.348 120.046 1.302 RESID 483 (Q): HA 4.434 4.434 4.229 0.205 RESID 483 (Q): C 175.702 175.702 175.173 0.529 RESID 483 (Q): CA 55.355 55.355 56.258 -0.903 RESID 483 (Q): CB 28.785 28.785 27.365 1.420 RESID 483 (Q): H 8.508 8.508 8.627 -0.119 RESID 484 (V): N 118.367 118.367 116.733 1.634 RESID 484 (V): HA 4.907 4.907 4.415 0.492 RESID 484 (V): C 174.865 174.865 174.574 0.291 RESID 484 (V): CA 58.403 58.403 59.158 -0.755 RESID 484 (V): CB 34.477 34.477 34.482 -0.005 RESID 484 (V): H 8.269 8.269 7.786 0.483 RESID 485 (K): N 119.929 119.929 123.871 -3.942 RESID 485 (K): HA 4.586 4.586 4.648 -0.062 RESID 485 (K): C 173.947 173.947 174.848 -0.901 RESID 485 (K): CA 54.986 54.986 55.079 -0.093 RESID 485 (K): CB 36.634 36.634 36.083 0.551 RESID 485 (K): H 8.013 8.013 8.104 -0.091 RESID 486 (W): N 123.614 123.614 125.450 -1.836 RESID 486 (W): HA 5.602 5.602 4.746 0.856 RESID 486 (W): C 175.998 175.998 175.133 0.865 RESID 486 (W): CA 55.808 55.808 56.819 -1.011 RESID 486 (W): CB 32.003 32.003 30.683 1.320 RESID 486 (W): H 8.776 8.776 8.844 -0.068 RESID 487 (L): N 121.275 121.275 125.252 -3.977 RESID 487 (L): HA 5.181 5.181 5.045 0.136 RESID 487 (L): C 175.805 175.805 175.191 0.614 RESID 487 (L): CA 53.541 53.541 54.080 -0.538 RESID 487 (L): CB 46.105 46.105 45.672 0.433 RESID 487 (L): H 9.581 9.581 8.734 0.847 RESID 488 (K): N 119.146 119.146 122.842 -3.696 RESID 488 (K): HA 4.439 4.439 4.470 -0.031 RESID 488 (K): C 176.682 176.682 176.051 0.631 RESID 488 (K): CA 55.102 55.102 54.884 0.218 RESID 488 (K): CB 35.535 35.535 33.831 1.704 RESID 488 (K): H 8.681 8.681 9.045 -0.364 RESID 489 (D): N 130.284 130.284 128.445 1.839 RESID 489 (D): HA 4.361 4.361 4.345 0.016 RESID 489 (D): C 176.145 176.145 176.173 -0.028 RESID 489 (D): CA 55.968 55.968 55.399 0.569 RESID 489 (D): CB 40.051 40.051 40.148 -0.097 RESID 489 (D): H 9.860 9.860 9.349 0.511 RESID 490 (G): N 101.712 101.712 103.665 -1.953 RESID 490 (G): C 173.542 173.542 174.100 -0.558 RESID 490 (G): CA 45.240 45.240 45.080 0.160 RESID 490 (G): H 8.668 8.668 8.740 -0.072 RESID 491 (V): N 123.365 123.365 123.856 -0.491 RESID 491 (V): HA 4.168 4.168 4.183 -0.015 RESID 491 (V): C 175.179 175.179 175.096 0.083 RESID 491 (V): CA 61.629 61.629 60.883 0.746 RESID 491 (V): CB 33.515 33.515 32.166 1.349 RESID 491 (V): H 7.917 7.917 7.626 0.291 RESID 492 (E): N 127.979 127.979 128.261 -0.282 RESID 492 (E): HA 4.395 4.395 4.766 -0.371 RESID 492 (E): C 176.695 176.695 176.324 0.371 RESID 492 (E): CA 57.585 57.585 56.072 1.513 RESID 492 (E): CB 29.870 29.870 30.745 -0.875 RESID 492 (E): H 8.759 8.759 8.732 0.027 RESID 493 (L): N 127.568 127.568 127.714 -0.146 RESID 493 (L): HA 4.539 4.539 4.705 -0.166 RESID 493 (L): C 176.807 176.807 177.033 -0.226 RESID 493 (L): CA 54.305 54.305 54.542 -0.237 RESID 493 (L): CB 41.768 41.768 42.261 -0.493 RESID 493 (L): H 8.884 8.884 8.922 -0.038 RESID 494 (T): N 115.006 115.006 117.611 -2.605 RESID 494 (T): HA 4.462 4.462 4.348 0.114 RESID 494 (T): C 174.638 174.638 175.165 -0.527 RESID 494 (T): CA 61.263 61.263 61.968 -0.705 RESID 494 (T): CB 70.112 70.112 70.011 0.101 RESID 494 (T): H 8.315 8.315 8.814 -0.499 RESID 495 (R): N 121.376 121.376 126.238 -4.862 RESID 495 (R): HA 4.236 4.236 4.980 -0.744 RESID 495 (R): C 176.661 176.661 176.734 -0.073 RESID 495 (R): CA 56.528 56.528 55.155 1.373 RESID 495 (R): CB 29.747 29.747 29.983 -0.236 RESID 495 (R): H 8.442 8.442 8.528 -0.086 RESID 496 (E): N 120.213 120.213 121.822 -1.609 RESID 496 (E): HA 4.300 4.300 4.177 0.123 RESID 496 (E): C 176.615 176.615 176.504 0.111 RESID 496 (E): CA 57.036 57.036 58.495 -1.459 RESID 496 (E): CB 30.369 30.369 29.940 0.429 RESID 496 (E): H 8.230 8.230 8.055 0.175 RESID 497 (E): N 120.969 120.969 118.141 2.828 RESID 497 (E): HA 4.432 4.432 4.587 -0.155 RESID 497 (E): C 176.587 176.587 174.800 1.787 RESID 497 (E): CA 56.731 56.731 56.169 0.562 RESID 497 (E): CB 29.467 29.467 31.172 -1.705 RESID 497 (E): H 8.286 8.286 8.072 0.214 RESID 498 (T): N 114.281 114.281 116.859 -2.578 RESID 498 (T): HA 4.540 4.540 4.582 -0.042 RESID 498 (T): C 174.512 174.512 174.142 0.370 RESID 498 (T): CA 61.494 61.494 61.270 0.224 RESID 498 (T): CB 70.298 70.298 71.017 -0.719 RESID 498 (T): H 8.192 8.192 8.156 0.036 RESID 499 (F): N 119.424 119.424 125.086 -5.662 RESID 499 (F): HA 4.557 4.557 4.546 0.011 RESID 499 (F): C 176.196 176.196 175.999 0.197 RESID 499 (F): CA 58.536 58.536 59.174 -0.638 RESID 499 (F): CB 38.497 38.497 39.598 -1.101 RESID 499 (F): H 8.191 8.191 8.767 -0.576 RESID 500 (K): N 120.866 120.866 118.331 2.535 RESID 500 (K): HA 4.011 4.011 4.133 -0.122 RESID 500 (K): C 175.712 175.712 175.083 0.629 RESID 500 (K): CA 57.773 57.773 58.201 -0.428 RESID 500 (K): CB 33.363 33.363 32.803 0.560 RESID 500 (K): H 7.848 7.848 7.667 0.181 RESID 501 (Y): N 114.937 114.937 113.149 1.788 RESID 501 (Y): HA 5.313 5.313 5.629 -0.316 RESID 501 (Y): C 175.113 175.113 174.730 0.383 RESID 501 (Y): CA 55.044 55.044 54.996 0.048 RESID 501 (Y): CB 41.727 41.727 41.305 0.422 RESID 501 (Y): H 7.214 7.214 6.792 0.422 RESID 502 (R): N 119.116 119.116 119.751 -0.635 RESID 502 (R): HA 4.543 4.543 4.642 -0.099 RESID 502 (R): C 173.549 173.549 174.673 -1.124 RESID 502 (R): CA 54.462 54.462 54.320 0.142 RESID 502 (R): CB 32.980 32.980 33.635 -0.655 RESID 502 (R): H 8.663 8.663 8.471 0.192 RESID 503 (F): N 121.105 121.105 122.668 -1.563 RESID 503 (F): HA 5.281 5.281 5.264 0.017 RESID 503 (F): C 176.268 176.268 176.616 -0.348 RESID 503 (F): CA 55.736 55.736 57.569 -1.833 RESID 503 (F): CB 41.345 41.345 39.807 1.538 RESID 503 (F): H 8.691 8.691 8.781 -0.090 RESID 504 (K): N 121.191 121.191 125.698 -4.507 RESID 504 (K): HA 4.892 4.892 4.738 0.154 RESID 504 (K): C 174.929 174.929 175.143 -0.214 RESID 504 (K): CA 55.269 55.269 55.167 0.102 RESID 504 (K): CB 36.405 36.405 34.438 1.967 RESID 504 (K): H 8.914 8.914 9.043 -0.129 RESID 505 (K): N 126.575 126.575 128.055 -1.480 RESID 505 (K): HA 4.860 4.860 4.623 0.237 RESID 505 (K): C 174.542 174.542 175.364 -0.822 RESID 505 (K): CA 55.484 55.484 55.521 -0.037 RESID 505 (K): CB 34.831 34.831 33.768 1.063 RESID 505 (K): H 8.822 8.822 8.974 -0.152 RESID 506 (D): N 125.932 125.932 125.246 0.686 RESID 506 (D): HA 4.814 4.814 4.841 -0.027 RESID 506 (D): C 176.075 176.075 175.856 0.219 RESID 506 (D): CA 52.597 52.597 53.608 -1.011 RESID 506 (D): CB 41.813 41.813 42.187 -0.374 RESID 506 (D): H 8.911 8.911 8.118 0.793 RESID 507 (G): N 114.443 114.443 112.298 2.145 RESID 507 (G): C 175.318 175.318 174.527 0.791 RESID 507 (G): CA 47.542 47.542 45.676 1.866 RESID 507 (G): H 8.989 8.989 8.535 0.454 RESID 508 (Q): N 128.587 128.587 123.453 5.134 RESID 508 (Q): HA 4.546 4.546 4.469 0.077 RESID 508 (Q): C 174.087 174.087 176.107 -2.020 RESID 508 (Q): CA 57.107 57.107 55.932 1.175 RESID 508 (Q): CB 30.198 30.198 29.544 0.654 RESID 508 (Q): H 9.426 9.426 8.577 0.849 RESID 509 (R): N 120.282 120.282 119.039 1.243 RESID 509 (R): HA 4.971 4.971 4.820 0.151 RESID 509 (R): C 174.531 174.531 175.047 -0.516 RESID 509 (R): CA 56.149 56.149 54.904 1.245 RESID 509 (R): CB 31.984 31.984 32.016 -0.032 RESID 509 (R): H 8.185 8.185 7.251 0.934 RESID 510 (H): N 122.738 122.738 121.908 0.830 RESID 510 (H): HA 5.128 5.128 5.572 -0.444 RESID 510 (H): C 174.763 174.763 174.661 0.102 RESID 510 (H): CA 56.499 56.499 54.716 1.783 RESID 510 (H): CB 35.219 35.219 32.128 3.091 RESID 510 (H): H 8.766 8.766 9.127 -0.361 RESID 511 (H): N 118.975 118.975 123.246 -4.271 RESID 511 (H): HA 6.074 6.074 5.125 0.949 RESID 511 (H): C 173.805 173.805 173.833 -0.028 RESID 511 (H): CA 53.886 53.886 55.083 -1.197 RESID 511 (H): CB 33.159 33.159 31.776 1.383 RESID 511 (H): H 9.314 9.314 9.512 -0.198 RESID 512 (L): N 125.887 125.887 128.063 -2.176 RESID 512 (L): HA 4.382 4.382 4.618 -0.236 RESID 512 (L): C 174.018 174.018 174.270 -0.252 RESID 512 (L): CA 54.038 54.038 53.356 0.682 RESID 512 (L): CB 42.246 42.246 43.214 -0.968 RESID 512 (L): H 8.403 8.403 8.928 -0.525 RESID 513 (I): N 127.359 127.359 128.947 -1.588 RESID 513 (I): HA 4.953 4.953 4.556 0.397 RESID 513 (I): C 175.456 175.456 174.679 0.777 RESID 513 (I): CA 59.184 59.184 59.854 -0.670 RESID 513 (I): CB 40.899 40.899 39.527 1.372 RESID 513 (I): H 8.885 8.885 8.210 0.675 RESID 514 (I): N 126.969 126.969 129.429 -2.460 RESID 514 (I): HA 4.391 4.391 4.578 -0.187 RESID 514 (I): C 175.544 175.544 175.991 -0.447 RESID 514 (I): CA 60.181 60.181 61.036 -0.855 RESID 514 (I): CB 39.580 39.580 37.555 2.025 RESID 514 (I): H 8.929 8.929 9.066 -0.137 RESID 515 (N): N 124.537 124.537 126.531 -1.994 RESID 515 (N): HA 4.187 4.187 4.533 -0.346 RESID 515 (N): C 174.955 174.955 175.664 -0.709 RESID 515 (N): CA 57.082 57.082 56.146 0.936 RESID 515 (N): CB 38.847 38.847 39.095 -0.248 RESID 515 (N): H 8.112 8.112 9.116 -1.004 RESID 516 (E): N 117.395 117.395 119.090 -1.695 RESID 516 (E): HA 3.780 3.780 4.503 -0.723 RESID 516 (E): C 173.992 173.992 174.602 -0.610 RESID 516 (E): CA 55.067 55.067 55.362 -0.295 RESID 516 (E): CB 31.592 31.592 31.422 0.170 RESID 516 (E): H 8.156 8.156 7.502 0.654 RESID 517 (A): N 125.988 125.988 129.490 -3.502 RESID 517 (A): HA 4.145 4.145 4.640 -0.495 RESID 517 (A): C 177.314 177.314 175.977 1.337 RESID 517 (A): CA 53.495 53.495 51.757 1.738 RESID 517 (A): CB 18.842 18.842 20.549 -1.707 RESID 517 (A): H 8.703 8.703 8.172 0.531 RESID 518 (M): N 123.199 123.199 121.927 1.272 RESID 518 (M): HA 4.845 4.845 4.833 0.012 RESID 518 (M): C 177.647 177.647 176.904 0.743 RESID 518 (M): CA 53.070 53.070 52.682 0.388 RESID 518 (M): CB 35.877 35.877 35.218 0.659 RESID 518 (M): H 9.802 9.802 8.550 1.252 RESID 519 (L): N 123.266 123.266 122.419 0.847 RESID 519 (L): HA 3.822 3.822 4.100 -0.278 RESID 519 (L): C 180.760 180.760 179.506 1.254 RESID 519 (L): CA 59.358 59.358 58.541 0.818 RESID 519 (L): CB 40.910 40.910 40.632 0.278 RESID 519 (L): H 9.097 9.097 8.554 0.543 RESID 520 (E): N 115.379 115.379 117.433 -2.054 RESID 520 (E): HA 4.243 4.243 4.219 0.024 RESID 520 (E): C 176.447 176.447 176.692 -0.245 RESID 520 (E): CA 58.255 58.255 57.811 0.444 RESID 520 (E): CB 28.497 28.497 29.332 -0.835 RESID 520 (E): H 9.071 9.071 8.360 0.711 RESID 521 (D): N 117.057 117.057 118.296 -1.239 RESID 521 (D): HA 4.650 4.650 4.594 0.056 RESID 521 (D): C 176.747 176.747 177.546 -0.799 RESID 521 (D): CA 55.790 55.790 55.552 0.238 RESID 521 (D): CB 40.882 40.882 41.215 -0.333 RESID 521 (D): H 8.089 8.089 7.421 0.668 RESID 522 (A): N 123.576 123.576 122.095 1.481 RESID 522 (A): HA 4.138 4.138 4.298 -0.160 RESID 522 (A): C 176.493 176.493 178.098 -1.605 RESID 522 (A): CA 53.668 53.668 54.109 -0.442 RESID 522 (A): CB 19.822 19.822 18.800 1.022 RESID 522 (A): H 7.560 7.560 7.535 0.025 RESID 523 (G): N 107.939 107.939 106.454 1.485 RESID 523 (G): C 171.581 171.581 173.097 -1.516 RESID 523 (G): CA 44.966 44.966 45.271 -0.305 RESID 523 (G): H 8.486 8.486 7.692 0.794 RESID 524 (H): N 119.624 119.624 119.009 0.615 RESID 524 (H): HA 5.284 5.284 4.973 0.311 RESID 524 (H): C 174.529 174.529 174.573 -0.044 RESID 524 (H): CA 55.966 55.966 54.872 1.094 RESID 524 (H): CB 29.911 29.911 30.696 -0.785 RESID 524 (H): H 9.138 9.138 8.219 0.919 RESID 525 (Y): N 127.402 127.402 125.603 1.799 RESID 525 (Y): HA 5.188 5.188 4.983 0.205 RESID 525 (Y): C 173.765 173.765 174.353 -0.588 RESID 525 (Y): CA 57.235 57.235 57.992 -0.756 RESID 525 (Y): CB 40.847 40.847 39.463 1.384 RESID 525 (Y): H 9.571 9.571 8.613 0.958 RESID 526 (A): N 121.895 121.895 126.918 -5.023 RESID 526 (A): HA 5.595 5.595 5.259 0.336 RESID 526 (A): C 175.256 175.256 175.075 0.181 RESID 526 (A): CA 49.674 49.674 50.336 -0.662 RESID 526 (A): CB 24.106 24.106 22.129 1.977 RESID 526 (A): H 9.096 9.096 9.300 -0.204 RESID 527 (L): N 121.830 121.830 125.264 -3.434 RESID 527 (L): HA 4.566 4.566 4.669 -0.103 RESID 527 (L): C 175.945 175.945 175.181 0.764 RESID 527 (L): CA 52.867 52.867 53.850 -0.983 RESID 527 (L): CB 42.946 42.946 43.933 -0.987 RESID 527 (L): H 8.164 8.164 8.348 -0.184 RESID 528 (C): N 122.905 122.905 126.965 -4.060 RESID 528 (C): HA 4.983 4.983 4.772 0.211 RESID 528 (C): C 174.337 174.337 174.457 -0.120 RESID 528 (C): CA 57.228 57.228 57.509 -0.281 RESID 528 (C): CB 29.887 29.887 27.469 2.418 RESID 528 (C): H 8.974 8.974 8.955 0.019 RESID 529 (T): N 116.293 116.293 115.979 0.314 RESID 529 (T): HA 4.693 4.693 4.871 -0.178 RESID 529 (T): C 175.292 175.292 175.561 -0.269 RESID 529 (T): CA 59.531 59.531 59.482 0.049 RESID 529 (T): CB 71.282 71.282 71.026 0.256 RESID 529 (T): H 8.660 8.660 7.773 0.887 RESID 530 (S): N 115.090 115.090 115.141 -0.051 RESID 530 (S): HA 4.255 4.255 4.125 0.130 RESID 530 (S): C 175.719 175.719 175.134 0.585 RESID 530 (S): CA 59.970 59.970 59.976 -0.006 RESID 530 (S): CB 62.914 62.914 62.833 0.082 RESID 530 (S): H 9.373 9.373 8.822 0.551 RESID 531 (G): N 108.629 108.629 106.816 1.813 RESID 531 (G): C 173.708 173.708 173.870 -0.162 RESID 531 (G): CA 45.032 45.032 44.539 0.493 RESID 531 (G): H 8.145 8.145 7.372 0.773 RESID 532 (G): N 109.085 109.085 107.389 1.696 RESID 532 (G): C 170.571 170.571 172.375 -1.804 RESID 532 (G): CA 45.443 45.443 44.153 1.290 RESID 532 (G): H 7.518 7.518 8.197 -0.679 RESID 533 (Q): N 116.769 116.769 122.605 -5.836 RESID 533 (Q): HA 5.329 5.329 4.992 0.337 RESID 533 (Q): C 174.087 174.087 174.696 -0.609 RESID 533 (Q): CA 54.453 54.453 54.264 0.189 RESID 533 (Q): CB 32.474 32.474 31.850 0.624 RESID 533 (Q): H 8.302 8.302 8.292 0.010 RESID 534 (A): N 126.978 126.978 128.788 -1.810 RESID 534 (A): HA 4.845 4.845 4.708 0.137 RESID 534 (A): C 174.509 174.509 174.699 -0.190 RESID 534 (A): CA 50.792 50.792 51.025 -0.233 RESID 534 (A): CB 22.023 22.023 21.884 0.139 RESID 534 (A): H 8.863 8.863 8.294 0.569 RESID 535 (L): N 122.725 122.725 124.392 -1.667 RESID 535 (L): HA 5.386 5.386 5.292 0.094 RESID 535 (L): C 176.477 176.477 175.388 1.089 RESID 535 (L): CA 54.253 54.253 53.790 0.463 RESID 535 (L): CB 46.315 46.315 45.625 0.690 RESID 535 (L): H 8.438 8.438 8.591 -0.153 RESID 536 (A): N 125.405 125.405 128.683 -3.278 RESID 536 (A): HA 4.740 4.740 4.878 -0.138 RESID 536 (A): C 174.310 174.310 175.758 -1.448 RESID 536 (A): CA 51.928 51.928 50.593 1.335 RESID 536 (A): CB 24.477 24.477 22.559 1.917 RESID 536 (A): H 9.336 9.336 9.210 0.126 RESID 537 (E): N 121.895 121.895 123.540 -1.645 RESID 537 (E): HA 4.919 4.919 4.697 0.222 RESID 537 (E): C 174.790 174.790 175.151 -0.361 RESID 537 (E): CA 54.758 54.758 55.361 -0.603 RESID 537 (E): CB 32.505 32.505 31.078 1.427 RESID 537 (E): H 9.296 9.296 8.688 0.608 RESID 538 (L): N 125.064 125.064 127.403 -2.339 RESID 538 (L): HA 5.365 5.365 4.801 0.564 RESID 538 (L): C 175.931 175.931 175.077 0.854 RESID 538 (L): CA 53.389 53.389 54.378 -0.989 RESID 538 (L): CB 45.315 45.315 44.624 0.690 RESID 538 (L): H 9.274 9.274 8.140 1.134 RESID 539 (I): N 130.885 130.885 126.766 4.119 RESID 539 (I): HA 4.282 4.282 4.246 0.036 RESID 539 (I): C 173.958 173.958 174.511 -0.553 RESID 539 (I): CA 61.171 61.171 59.611 1.560 RESID 539 (I): CB 39.901 39.901 40.138 -0.237 RESID 539 (I): H 8.867 8.867 8.471 0.396 RESID 540 (V): N 125.478 125.478 127.384 -1.906 RESID 540 (V): HA 4.770 4.770 4.655 0.115 RESID 540 (V): C 174.948 174.948 176.052 -1.104 RESID 540 (V): CA 60.316 60.316 61.020 -0.704 RESID 540 (V): CB 33.691 33.691 32.247 1.444 RESID 540 (V): H 7.880 7.880 8.574 -0.694 RESID 541 (Q): N 126.082 126.082 126.940 -0.858 RESID 541 (Q): HA 4.618 4.618 4.735 -0.117 RESID 541 (Q): C 174.952 174.952 174.517 0.435 RESID 541 (Q): CA 54.372 54.372 53.709 0.663 RESID 541 (Q): CB 31.571 31.571 31.806 -0.235 RESID 541 (Q): H 9.066 9.066 8.308 0.758 RESID 542 (E): N 122.178 122.178 121.889 0.289 RESID 542 (E): HA 4.312 4.312 4.571 -0.259 RESID 542 (E): C 175.419 175.419 174.776 0.643 RESID 542 (E): CA 57.108 57.108 56.053 1.055 RESID 542 (E): CB 31.266 31.266 30.220 1.046 RESID 542 (E): H 8.742 8.742 8.697 0.045 N HA C CA CB H RESID 452 (M): -2.494 ----- -0.055 0.586 -0.346 -0.097 RESID 453 (P): ----- -0.182 -0.368 0.832 -0.550 ----- RESID 454 (V): 1.082 -0.182 -0.841 0.287 1.446 -0.111 RESID 455 (L): 0.186 -0.265 0.914 -0.794 -1.646 0.136 RESID 456 (I): -1.237 -0.301 0.342 0.161 -1.741 0.214 RESID 457 (T): -0.519 -0.012 1.036 -0.140 -1.706 -0.053 RESID 458 (R): -0.936 0.021 -0.455 1.410 1.583 -0.177 RESID 459 (P): ----- -0.133 -0.841 0.071 0.037 ----- RESID 460 (L): -5.438 0.209 -1.520 -0.410 2.700 -2.216 RESID 461 (E): 0.243 0.322 -0.895 -1.313 1.683 -0.369 RESID 462 (D): 4.115 0.350 0.987 1.123 0.066 -0.104 RESID 463 (Q): 0.194 0.181 -0.602 -0.765 2.432 0.975 RESID 464 (L): 9.191 0.439 0.119 0.838 0.644 0.163 RESID 465 (V): 3.184 0.339 -0.927 -0.884 0.571 0.778 RESID 466 (M): 0.598 0.096 -0.566 -1.397 -0.921 -0.082 RESID 467 (V): -1.023 -0.758 -0.658 0.689 0.991 -0.360 RESID 468 (G): -0.319 ----- 0.962 -0.120 ----- 1.424 RESID 469 (Q): -0.775 -0.076 -0.495 1.026 -0.653 0.223 RESID 470 (R): -1.018 -0.529 0.748 0.228 0.072 -0.317 RESID 471 (V): 4.988 -0.123 -0.402 0.547 -0.573 0.103 RESID 472 (E): -0.885 0.360 0.028 0.059 0.452 0.373 RESID 473 (F): 0.310 -0.189 0.156 0.777 1.361 0.040 RESID 474 (E): -4.762 0.708 -0.869 -0.684 1.091 -1.547 RESID 475 (C): -4.724 -0.370 -0.861 -0.845 0.536 0.596 RESID 476 (E): -4.692 0.414 -0.232 0.008 1.655 0.300 RESID 477 (V): -2.520 0.265 1.969 0.384 -0.789 0.145 RESID 478 (S): -3.199 -0.316 -0.988 0.986 -0.424 0.380 RESID 479 (E): -3.803 0.371 0.549 -0.009 2.141 -1.254 RESID 480 (E): -0.930 0.134 -0.716 1.338 1.137 0.405 RESID 481 (G): ----- ----- 0.092 0.131 ----- ----- RESID 482 (A): -0.153 -0.030 -0.379 0.183 0.662 -0.097 RESID 483 (Q): 1.302 0.205 0.529 -0.903 1.420 -0.119 RESID 484 (V): 1.634 0.492 0.291 -0.755 -0.005 0.483 RESID 485 (K): -3.942 -0.062 -0.901 -0.093 0.551 -0.091 RESID 486 (W): -1.836 0.856 0.865 -1.011 1.320 -0.068 RESID 487 (L): -3.977 0.136 0.614 -0.538 0.433 0.847 RESID 488 (K): -3.696 -0.031 0.631 0.218 1.704 -0.364 RESID 489 (D): 1.839 0.016 -0.028 0.569 -0.097 0.511 RESID 490 (G): -1.953 ----- -0.558 0.160 ----- -0.072 RESID 491 (V): -0.491 -0.015 0.083 0.746 1.349 0.291 RESID 492 (E): -0.282 -0.371 0.371 1.513 -0.875 0.027 RESID 493 (L): -0.146 -0.166 -0.226 -0.237 -0.493 -0.038 RESID 494 (T): -2.605 0.114 -0.527 -0.705 0.101 -0.499 RESID 495 (R): -4.862 -0.744 -0.073 1.373 -0.236 -0.086 RESID 496 (E): -1.609 0.123 0.111 -1.459 0.429 0.175 RESID 497 (E): 2.828 -0.155 1.787 0.562 -1.705 0.214 RESID 498 (T): -2.578 -0.042 0.370 0.224 -0.719 0.036 RESID 499 (F): -5.662 0.011 0.197 -0.638 -1.101 -0.576 RESID 500 (K): 2.535 -0.122 0.629 -0.428 0.560 0.181 RESID 501 (Y): 1.788 -0.316 0.383 0.048 0.422 0.422 RESID 502 (R): -0.635 -0.099 -1.124 0.142 -0.655 0.192 RESID 503 (F): -1.563 0.017 -0.348 -1.833 1.538 -0.090 RESID 504 (K): -4.507 0.154 -0.214 0.102 1.967 -0.129 RESID 505 (K): -1.480 0.237 -0.822 -0.037 1.063 -0.152 RESID 506 (D): 0.686 -0.027 0.219 -1.011 -0.374 0.793 RESID 507 (G): 2.145 ----- 0.791 1.866 ----- 0.454 RESID 508 (Q): 5.134 0.077 -2.020 1.175 0.654 0.849 RESID 509 (R): 1.243 0.151 -0.516 1.245 -0.032 0.934 RESID 510 (H): 0.830 -0.444 0.102 1.783 3.091 -0.361 RESID 511 (H): -4.271 0.949 -0.028 -1.197 1.383 -0.198 RESID 512 (L): -2.176 -0.236 -0.252 0.682 -0.968 -0.525 RESID 513 (I): -1.588 0.397 0.777 -0.670 1.372 0.675 RESID 514 (I): -2.460 -0.187 -0.447 -0.855 2.025 -0.137 RESID 515 (N): -1.994 -0.346 -0.709 0.936 -0.248 -1.004 RESID 516 (E): -1.695 -0.723 -0.610 -0.295 0.170 0.654 RESID 517 (A): -3.502 -0.495 1.337 1.738 -1.707 0.531 RESID 518 (M): 1.272 0.012 0.743 0.388 0.659 1.252 RESID 519 (L): 0.847 -0.278 1.254 0.818 0.278 0.543 RESID 520 (E): -2.054 0.024 -0.245 0.444 -0.835 0.711 RESID 521 (D): -1.239 0.056 -0.799 0.238 -0.333 0.668 RESID 522 (A): 1.481 -0.160 -1.605 -0.442 1.022 0.025 RESID 523 (G): 1.485 ----- -1.516 -0.305 ----- 0.794 RESID 524 (H): 0.615 0.311 -0.044 1.094 -0.785 0.919 RESID 525 (Y): 1.799 0.205 -0.588 -0.756 1.384 0.958 RESID 526 (A): -5.023 0.336 0.181 -0.662 1.977 -0.204 RESID 527 (L): -3.434 -0.103 0.764 -0.983 -0.987 -0.184 RESID 528 (C): -4.060 0.211 -0.120 -0.281 2.418 0.019 RESID 529 (T): 0.314 -0.178 -0.269 0.049 0.256 0.887 RESID 530 (S): -0.051 0.130 0.585 -0.006 0.082 0.551 RESID 531 (G): 1.813 ----- -0.162 0.493 ----- 0.773 RESID 532 (G): 1.696 ----- -1.804 1.290 ----- -0.679 RESID 533 (Q): -5.836 0.337 -0.609 0.189 0.624 0.010 RESID 534 (A): -1.810 0.137 -0.190 -0.233 0.139 0.569 RESID 535 (L): -1.667 0.094 1.089 0.463 0.690 -0.153 RESID 536 (A): -3.278 -0.138 -1.448 1.335 1.917 0.126 RESID 537 (E): -1.645 0.222 -0.361 -0.603 1.427 0.608 RESID 538 (L): -2.339 0.564 0.854 -0.989 0.690 1.134 RESID 539 (I): 4.119 0.036 -0.553 1.560 -0.237 0.396 RESID 540 (V): -1.906 0.115 -1.104 -0.704 1.444 -0.694 RESID 541 (Q): -0.858 -0.117 0.435 0.663 -0.235 0.758 RESID 542 (E): 0.289 -0.259 0.643 1.055 1.046 0.045 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 88 Average Difference: 0.822 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 98 Average Difference: -0.066 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 92 Average Difference: 0.097 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 92 Average Difference: -0.116 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 85 Average Difference: -0.431 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 88 Average Difference: -0.148 +/- 0.589 ppm