For BMRB entry 25010: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.777 -0.111 RESID 451 (H): CA 56.039 56.039 54.763 1.276 RESID 451 (H): CB 30.388 30.388 27.771 2.617 RESID 452 (M): N 123.092 123.092 122.949 0.143 RESID 452 (M): CB 32.012 32.012 31.814 0.198 RESID 452 (M): H 8.328 8.328 7.662 0.666 RESID 453 (P): HA 4.316 4.316 4.495 -0.179 RESID 453 (P): CA 62.807 62.807 62.116 0.691 RESID 453 (P): CB 32.230 32.230 32.363 -0.133 RESID 454 (V): N 122.113 122.113 122.796 -0.683 RESID 454 (V): HA 3.762 3.762 3.917 -0.155 RESID 454 (V): CA 63.093 63.093 62.583 0.510 RESID 454 (V): CB 32.192 32.192 31.423 0.769 RESID 454 (V): H 7.806 7.806 8.357 -0.551 RESID 455 (L): N 129.322 129.322 128.668 0.654 RESID 455 (L): HA 4.459 4.459 4.402 0.057 RESID 455 (L): CA 53.133 53.133 54.267 -1.134 RESID 455 (L): CB 43.699 43.699 42.541 1.158 RESID 455 (L): H 8.586 8.586 8.388 0.198 RESID 456 (I): N 120.924 120.924 123.351 -2.427 RESID 456 (I): HA 4.259 4.259 4.332 -0.073 RESID 456 (I): CA 60.937 60.937 59.881 1.056 RESID 456 (I): CB 36.860 36.860 36.126 0.734 RESID 456 (I): H 8.519 8.519 8.435 0.084 RESID 457 (T): N 120.896 120.896 124.342 -3.446 RESID 457 (T): HA 4.297 4.297 4.095 0.202 RESID 457 (T): CA 62.783 62.783 64.527 -1.744 RESID 457 (T): CB 67.927 67.927 69.355 -1.428 RESID 457 (T): H 8.671 8.671 8.577 0.094 RESID 458 (R): N 122.706 122.706 120.958 1.748 RESID 458 (R): HA 4.931 4.931 4.954 -0.023 RESID 458 (R): CA 53.816 53.816 52.265 1.551 RESID 458 (R): CB 32.443 32.443 30.697 1.746 RESID 458 (R): H 7.576 7.576 7.670 -0.094 RESID 459 (P): HA 4.315 4.315 4.468 -0.153 RESID 459 (P): CA 62.763 62.763 62.513 0.250 RESID 459 (P): CB 32.644 32.644 32.525 0.119 RESID 460 (L): N 115.406 115.406 121.442 -6.036 RESID 460 (L): HA 4.575 4.575 4.453 0.122 RESID 460 (L): CA 55.114 55.114 54.360 0.754 RESID 460 (L): CB 45.383 45.383 42.412 2.971 RESID 460 (L): H 6.134 6.134 8.296 -2.162 RESID 461 (E): N 120.629 120.629 120.567 0.062 RESID 461 (E): HA 4.826 4.826 4.229 0.597 RESID 461 (E): CA 54.846 54.846 57.141 -2.295 RESID 461 (E): CB 32.513 32.513 29.997 2.516 RESID 461 (E): H 8.409 8.409 8.440 -0.031 RESID 462 (D): N 122.487 122.487 121.260 1.227 RESID 462 (D): HA 5.043 5.043 4.479 0.564 RESID 462 (D): CA 55.551 55.551 54.399 1.152 RESID 462 (D): CB 41.180 41.180 41.291 -0.111 RESID 462 (D): H 8.603 8.603 8.474 0.129 RESID 463 (Q): N 117.119 117.119 119.660 -2.541 RESID 463 (Q): HA 4.687 4.687 4.311 0.376 RESID 463 (Q): CA 54.383 54.383 55.196 -0.813 RESID 463 (Q): CB 33.212 33.212 29.655 3.557 RESID 463 (Q): H 8.785 8.785 7.688 1.097 RESID 464 (L): N 127.523 127.523 124.100 3.423 RESID 464 (L): HA 5.337 5.337 4.736 0.601 RESID 464 (L): CA 54.511 54.511 54.620 -0.109 RESID 464 (L): CB 44.048 44.048 43.300 0.748 RESID 464 (L): H 8.420 8.420 8.361 0.059 RESID 465 (V): N 119.244 119.244 120.912 -1.668 RESID 465 (V): HA 4.796 4.796 4.643 0.153 RESID 465 (V): CA 58.546 58.546 59.836 -1.290 RESID 465 (V): CB 36.136 36.136 35.546 0.590 RESID 465 (V): H 8.730 8.730 8.577 0.153 RESID 466 (M): N 119.234 119.234 116.854 2.380 RESID 466 (M): HA 5.269 5.269 5.429 -0.160 RESID 466 (M): CA 52.842 52.842 53.895 -1.053 RESID 466 (M): CB 33.563 33.563 35.486 -1.923 RESID 466 (M): H 8.099 8.099 8.154 -0.055 RESID 467 (V): N 119.519 119.519 121.503 -1.984 RESID 467 (V): HA 3.457 3.457 3.759 -0.302 RESID 467 (V): CA 64.434 64.434 64.206 0.228 RESID 467 (V): CB 32.220 32.220 31.767 0.453 RESID 467 (V): H 7.917 7.917 8.563 -0.646 RESID 468 (G): N 115.365 115.365 112.979 2.386 RESID 468 (G): CA 44.814 44.814 44.682 0.132 RESID 468 (G): H 9.845 9.845 8.811 1.034 RESID 469 (Q): N 120.329 120.329 119.823 0.506 RESID 469 (Q): HA 4.433 4.433 4.448 -0.015 RESID 469 (Q): CA 55.841 55.841 54.549 1.292 RESID 469 (Q): CB 30.198 30.198 30.566 -0.368 RESID 469 (Q): H 7.984 7.984 7.421 0.563 RESID 470 (R): N 122.940 122.940 123.549 -0.609 RESID 470 (R): HA 4.603 4.603 4.528 0.075 RESID 470 (R): CA 55.873 55.873 55.965 -0.092 RESID 470 (R): CB 31.614 31.614 30.582 1.032 RESID 470 (R): H 8.138 8.138 8.576 -0.438 RESID 471 (V): N 127.100 127.100 128.575 -1.475 RESID 471 (V): HA 4.135 4.135 4.136 -0.001 RESID 471 (V): CA 60.424 60.424 61.012 -0.588 RESID 471 (V): CB 34.725 34.725 33.803 0.921 RESID 471 (V): H 8.869 8.869 8.431 0.438 RESID 472 (E): N 126.220 126.220 126.070 0.150 RESID 472 (E): HA 5.096 5.096 4.323 0.773 RESID 472 (E): CA 54.644 54.644 55.175 -0.531 RESID 472 (E): CB 32.890 32.890 31.084 1.806 RESID 472 (E): H 8.601 8.601 8.482 0.119 RESID 473 (F): N 125.641 125.641 125.181 0.460 RESID 473 (F): HA 4.747 4.747 4.911 -0.164 RESID 473 (F): CA 57.513 57.513 57.333 0.180 RESID 473 (F): CB 41.975 41.975 40.906 1.069 RESID 473 (F): H 9.275 9.275 9.026 0.249 RESID 474 (E): N 120.663 120.663 124.008 -3.345 RESID 474 (E): HA 5.369 5.369 4.826 0.543 RESID 474 (E): CA 54.976 54.976 55.434 -0.458 RESID 474 (E): CB 32.849 32.849 32.548 0.301 RESID 474 (E): H 8.452 8.452 9.116 -0.664 RESID 475 (C): N 121.477 121.477 124.304 -2.827 RESID 475 (C): HA 4.818 4.818 4.844 -0.026 RESID 475 (C): CA 56.706 56.706 57.886 -1.180 RESID 475 (C): CB 30.937 30.937 29.547 1.390 RESID 475 (C): H 9.015 9.015 8.443 0.572 RESID 476 (E): N 123.383 123.383 125.896 -2.513 RESID 476 (E): HA 5.522 5.522 4.692 0.830 RESID 476 (E): CA 55.076 55.076 53.767 1.309 RESID 476 (E): CB 33.796 33.796 32.107 1.689 RESID 476 (E): H 8.574 8.574 8.028 0.546 RESID 477 (V): N 116.481 116.481 114.255 2.226 RESID 477 (V): HA 5.430 5.430 4.754 0.676 RESID 477 (V): CA 58.827 58.827 59.635 -0.808 RESID 477 (V): CB 34.087 34.087 33.522 0.565 RESID 477 (V): H 8.739 8.739 7.969 0.770 RESID 478 (S): N 111.234 111.234 116.159 -4.925 RESID 478 (S): HA 4.072 4.072 4.435 -0.363 RESID 478 (S): CA 60.984 60.984 59.779 1.204 RESID 478 (S): CB 63.568 63.568 63.565 0.003 RESID 478 (S): H 8.779 8.779 8.785 -0.006 RESID 479 (E): N 116.983 116.983 120.084 -3.101 RESID 479 (E): HA 4.872 4.872 4.535 0.337 RESID 479 (E): CA 54.615 54.615 55.014 -0.399 RESID 479 (E): CB 33.654 33.654 31.996 1.658 RESID 479 (E): H 6.800 6.800 8.030 -1.230 RESID 480 (E): N 124.422 124.422 124.392 0.030 RESID 480 (E): HA 4.405 4.405 4.126 0.279 RESID 480 (E): CA 57.861 57.861 56.487 1.374 RESID 480 (E): CB 29.787 29.787 29.775 0.012 RESID 480 (E): H 9.243 9.243 8.835 0.408 RESID 481 (G): CA 45.916 45.916 44.945 0.971 RESID 482 (A): N 121.277 121.277 124.604 -3.327 RESID 482 (A): HA 4.513 4.513 4.513 0.000 RESID 482 (A): CA 52.243 52.243 52.021 0.222 RESID 482 (A): CB 20.653 20.653 19.678 0.975 RESID 482 (A): H 7.449 7.449 7.628 -0.179 RESID 483 (Q): N 121.318 121.318 121.176 0.142 RESID 483 (Q): HA 4.481 4.481 4.850 -0.369 RESID 483 (Q): CA 55.471 55.471 54.599 0.873 RESID 483 (Q): CB 28.077 28.077 31.578 -3.501 RESID 483 (Q): H 8.541 8.541 8.624 -0.083 RESID 484 (V): N 118.395 118.395 112.911 5.484 RESID 484 (V): HA 4.919 4.919 4.604 0.315 RESID 484 (V): CA 58.491 58.491 59.104 -0.613 RESID 484 (V): CB 34.518 34.518 34.616 -0.098 RESID 484 (V): H 8.283 8.283 7.802 0.481 RESID 485 (K): N 119.957 119.957 121.256 -1.299 RESID 485 (K): HA 4.594 4.594 4.558 0.036 RESID 485 (K): CA 55.038 55.038 54.821 0.217 RESID 485 (K): CB 36.678 36.678 35.818 0.861 RESID 485 (K): H 8.039 8.039 8.049 -0.010 RESID 486 (W): N 123.677 123.677 124.332 -0.655 RESID 486 (W): HA 5.608 5.608 4.752 0.856 RESID 486 (W): CA 55.766 55.766 56.175 -0.409 RESID 486 (W): CB 32.033 32.033 30.733 1.300 RESID 486 (W): H 8.767 8.767 8.622 0.145 RESID 487 (L): N 121.292 121.292 125.753 -4.461 RESID 487 (L): HA 5.199 5.199 5.091 0.108 RESID 487 (L): CA 53.645 53.645 53.861 -0.216 RESID 487 (L): CB 46.241 46.241 45.365 0.876 RESID 487 (L): H 9.599 9.599 9.331 0.268 RESID 488 (K): N 119.097 119.097 128.247 -9.150 RESID 488 (K): HA 4.448 4.448 4.843 -0.395 RESID 488 (K): CA 55.221 55.221 54.329 0.892 RESID 488 (K): CB 35.636 35.636 33.843 1.793 RESID 488 (K): H 8.702 8.702 9.087 -0.385 RESID 489 (D): N 130.255 130.255 128.727 1.528 RESID 489 (D): HA 4.377 4.377 4.164 0.213 RESID 489 (D): CA 55.843 55.843 55.268 0.575 RESID 489 (D): CB 40.211 40.211 39.776 0.435 RESID 489 (D): H 9.895 9.895 9.092 0.803 RESID 490 (G): N 101.682 101.682 103.610 -1.928 RESID 490 (G): CA 45.394 45.394 45.113 0.281 RESID 490 (G): H 8.673 8.673 8.536 0.137 RESID 491 (V): N 123.371 123.371 122.789 0.582 RESID 491 (V): HA 4.197 4.197 4.172 0.025 RESID 491 (V): CA 61.597 61.597 60.593 1.004 RESID 491 (V): CB 33.598 33.598 32.815 0.783 RESID 491 (V): H 7.954 7.954 7.805 0.149 RESID 492 (E): N 127.934 127.934 127.868 0.066 RESID 492 (E): HA 4.410 4.410 4.394 0.016 RESID 492 (E): CA 57.649 57.649 55.994 1.655 RESID 492 (E): CB 29.242 29.242 29.929 -0.687 RESID 492 (E): H 8.781 8.781 8.630 0.151 RESID 493 (L): N 127.787 127.787 128.322 -0.535 RESID 493 (L): HA 4.591 4.591 4.456 0.135 RESID 493 (L): CA 54.628 54.628 55.075 -0.447 RESID 493 (L): CB 41.823 41.823 42.573 -0.750 RESID 493 (L): H 8.934 8.934 7.861 1.073 RESID 494 (T): N 114.564 114.564 114.561 0.003 RESID 494 (T): HA 4.238 4.238 4.477 -0.239 RESID 494 (T): CA 61.209 61.209 61.108 0.101 RESID 494 (T): CB 70.420 70.420 70.122 0.298 RESID 494 (T): H 8.338 8.338 8.592 -0.254 RESID 495 (R): N 121.286 121.286 126.194 -4.908 RESID 495 (R): HA 4.421 4.421 4.555 -0.134 RESID 495 (R): CA 56.805 56.805 56.566 0.240 RESID 495 (R): CB 30.014 30.014 29.330 0.684 RESID 495 (R): H 8.580 8.580 8.778 -0.198 RESID 496 (E): N 120.070 120.070 123.679 -3.609 RESID 496 (E): HA 4.341 4.341 4.383 -0.042 RESID 496 (E): CA 57.093 57.093 55.774 1.319 RESID 496 (E): CB 29.927 29.927 31.447 -1.520 RESID 496 (E): H 8.304 8.304 8.395 -0.091 RESID 497 (E): N 120.611 120.611 121.264 -0.653 RESID 497 (E): HA 4.390 4.390 4.334 0.056 RESID 497 (E): CA 56.781 56.781 55.009 1.772 RESID 497 (E): CB 29.722 29.722 31.485 -1.763 RESID 497 (E): H 8.181 8.181 8.394 -0.213 RESID 498 (T): N 113.761 113.761 112.933 0.828 RESID 498 (T): HA 4.519 4.519 4.220 0.299 RESID 498 (T): CA 61.768 61.768 60.487 1.281 RESID 498 (T): CB 69.893 69.893 69.618 0.275 RESID 498 (T): H 8.077 8.077 7.948 0.129 RESID 499 (F): N 119.315 119.315 119.156 0.159 RESID 499 (F): HA 4.571 4.571 4.649 -0.078 RESID 499 (F): CA 58.469 58.469 59.011 -0.541 RESID 499 (F): CB 38.648 38.648 39.075 -0.427 RESID 499 (F): H 8.089 8.089 8.349 -0.260 RESID 500 (K): N 120.851 120.851 119.530 1.321 RESID 500 (K): HA 4.146 4.146 4.363 -0.217 RESID 500 (K): CA 57.814 57.814 58.417 -0.603 RESID 500 (K): CB 33.603 33.603 33.746 -0.143 RESID 500 (K): H 8.100 8.100 8.103 -0.003 RESID 501 (Y): N 114.551 114.551 113.430 1.121 RESID 501 (Y): HA 4.782 4.782 5.746 -0.964 RESID 501 (Y): CA 55.002 55.002 55.316 -0.314 RESID 501 (Y): CB 41.643 41.643 40.996 0.647 RESID 501 (Y): H 7.259 7.259 7.545 -0.286 RESID 502 (W): N 119.304 119.304 120.834 -1.530 RESID 502 (W): HA 5.351 5.351 4.964 0.387 RESID 502 (W): CA 55.377 55.377 55.332 0.045 RESID 502 (W): CB 30.599 30.599 32.458 -1.859 RESID 502 (W): H 8.399 8.399 8.745 -0.346 RESID 503 (F): N 119.216 119.216 116.620 2.596 RESID 503 (F): HA 5.382 5.382 5.735 -0.353 RESID 503 (F): CA 54.961 54.961 55.156 -0.195 RESID 503 (F): CB 41.607 41.607 42.275 -0.668 RESID 503 (F): H 8.840 8.840 7.985 0.855 RESID 504 (K): N 120.145 120.145 123.118 -2.973 RESID 504 (K): HA 4.887 4.887 4.868 0.019 RESID 504 (K): CA 55.586 55.586 54.728 0.858 RESID 504 (K): CB 36.415 36.415 36.794 -0.379 RESID 504 (K): H 8.870 8.870 9.020 -0.150 RESID 505 (K): N 126.170 126.170 125.192 0.978 RESID 505 (K): HA 4.901 4.901 5.022 -0.121 RESID 505 (K): CA 55.352 55.352 55.508 -0.155 RESID 505 (K): CB 34.907 34.907 34.347 0.560 RESID 505 (K): H 8.838 8.838 8.697 0.141 RESID 506 (D): N 125.883 125.883 126.985 -1.102 RESID 506 (D): HA 4.839 4.839 4.840 -0.001 RESID 506 (D): CA 52.564 52.564 53.940 -1.376 RESID 506 (D): CB 41.961 41.961 41.511 0.450 RESID 506 (D): H 8.947 8.947 8.464 0.483 RESID 507 (G): N 114.432 114.432 114.873 -0.441 RESID 507 (G): CA 47.615 47.615 47.069 0.546 RESID 507 (G): H 9.004 9.004 8.480 0.524 RESID 508 (Q): N 128.557 128.557 122.737 5.820 RESID 508 (Q): HA 4.119 4.119 4.331 -0.212 RESID 508 (Q): CA 57.237 57.237 55.696 1.541 RESID 508 (Q): CB 29.867 29.867 30.645 -0.778 RESID 508 (Q): H 9.448 9.448 8.113 1.335 RESID 509 (R): N 120.332 120.332 119.741 0.591 RESID 509 (R): HA 4.986 4.986 4.278 0.708 RESID 509 (R): CA 56.146 56.146 55.520 0.626 RESID 509 (R): CB 32.012 32.012 31.818 0.194 RESID 509 (R): H 8.215 8.215 7.626 0.589 RESID 510 (H): N 122.773 122.773 122.285 0.488 RESID 510 (H): HA 5.136 5.136 5.838 -0.702 RESID 510 (H): CA 56.449 56.449 54.420 2.029 RESID 510 (H): CB 35.290 35.290 32.683 2.607 RESID 510 (H): H 8.786 8.786 8.358 0.428 RESID 511 (H): N 119.128 119.128 122.321 -3.193 RESID 511 (H): HA 6.075 6.075 5.187 0.888 RESID 511 (H): CA 53.818 53.818 54.935 -1.117 RESID 511 (H): CB 33.422 33.422 32.431 0.991 RESID 511 (H): H 9.269 9.269 9.087 0.182 RESID 512 (L): N 125.504 125.504 127.512 -2.008 RESID 512 (L): HA 4.384 4.384 4.856 -0.472 RESID 512 (L): CA 54.196 54.196 53.398 0.798 RESID 512 (L): CB 42.275 42.275 43.536 -1.261 RESID 512 (L): H 8.345 8.345 9.201 -0.856 RESID 513 (I): N 127.867 127.867 128.326 -0.459 RESID 513 (I): HA 4.907 4.907 4.219 0.688 RESID 513 (I): CA 59.524 59.524 59.998 -0.474 RESID 513 (I): CB 40.044 40.044 39.098 0.946 RESID 513 (I): H 8.776 8.776 8.811 -0.035 RESID 514 (I): N 125.882 125.882 128.565 -2.683 RESID 514 (I): HA 4.354 4.354 4.665 -0.311 RESID 514 (I): CA 60.058 60.058 60.633 -0.575 RESID 514 (I): CB 39.802 39.802 39.036 0.766 RESID 514 (I): H 8.777 8.777 8.832 -0.055 RESID 515 (N): N 124.270 124.270 125.736 -1.466 RESID 515 (N): HA 4.277 4.277 4.599 -0.322 RESID 515 (N): CA 57.166 57.166 56.349 0.817 RESID 515 (N): CB 38.944 38.944 39.241 -0.297 RESID 515 (N): H 8.068 8.068 8.649 -0.581 RESID 516 (E): N 117.624 117.624 117.600 0.024 RESID 516 (E): HA 3.841 3.841 4.666 -0.825 RESID 516 (E): CA 55.032 55.032 55.317 -0.285 RESID 516 (E): CB 31.030 31.030 32.387 -1.357 RESID 516 (E): H 8.320 8.320 7.931 0.389 RESID 517 (A): N 125.884 125.884 128.908 -3.024 RESID 517 (A): HA 4.186 4.186 4.346 -0.160 RESID 517 (A): CA 53.726 53.726 53.114 0.612 RESID 517 (A): CB 18.902 18.902 19.544 -0.642 RESID 517 (A): H 8.735 8.735 8.979 -0.244 RESID 518 (M): N 123.090 123.090 122.561 0.529 RESID 518 (M): HA 4.888 4.888 4.800 0.088 RESID 518 (M): CA 53.006 53.006 53.040 -0.034 RESID 518 (M): CB 36.535 36.535 35.287 1.248 RESID 518 (M): H 9.831 9.831 8.072 1.759 RESID 519 (L): N 123.171 123.171 123.389 -0.218 RESID 519 (L): HA 3.846 3.846 4.117 -0.271 RESID 519 (L): CA 59.407 59.407 58.354 1.053 RESID 519 (L): CB 40.967 40.967 40.385 0.582 RESID 519 (L): H 9.108 9.108 8.673 0.435 RESID 520 (E): N 115.409 115.409 118.559 -3.150 RESID 520 (E): HA 4.257 4.257 3.967 0.290 RESID 520 (E): CA 58.537 58.537 59.209 -0.672 RESID 520 (E): CB 28.123 28.123 29.360 -1.238 RESID 520 (E): H 9.118 9.118 8.813 0.305 RESID 521 (D): N 117.154 117.154 117.485 -0.331 RESID 521 (D): HA 4.692 4.692 4.621 0.071 RESID 521 (D): CA 56.134 56.134 55.458 0.676 RESID 521 (D): CB 41.053 41.053 40.777 0.276 RESID 521 (D): H 8.114 8.114 7.879 0.235 RESID 522 (A): N 123.368 123.368 121.595 1.773 RESID 522 (A): HA 4.159 4.159 4.348 -0.189 RESID 522 (A): CA 53.689 53.689 52.584 1.105 RESID 522 (A): CB 19.915 19.915 18.610 1.305 RESID 522 (A): H 7.572 7.572 7.209 0.363 RESID 523 (G): N 107.946 107.946 105.201 2.745 RESID 523 (G): CA 45.093 45.093 43.695 1.398 RESID 523 (G): H 8.509 8.509 7.274 1.235 RESID 524 (H): N 119.840 119.840 118.434 1.406 RESID 524 (H): HA 5.290 5.290 4.351 0.939 RESID 524 (H): CA 56.034 56.034 56.341 -0.307 RESID 524 (H): CB 30.145 30.145 30.852 -0.707 RESID 524 (H): H 9.142 9.142 8.100 1.042 RESID 525 (Y): N 127.518 127.518 120.582 6.936 RESID 525 (Y): HA 5.218 5.218 5.182 0.036 RESID 525 (Y): CA 57.358 57.358 56.833 0.525 RESID 525 (Y): CB 40.926 40.926 40.761 0.165 RESID 525 (Y): H 9.590 9.590 8.660 0.930 RESID 526 (A): N 121.840 121.840 125.904 -4.064 RESID 526 (A): HA 5.608 5.608 5.368 0.240 RESID 526 (A): CA 49.627 49.627 49.841 -0.214 RESID 526 (A): CB 24.176 24.176 22.697 1.479 RESID 526 (A): H 9.116 9.116 9.386 -0.270 RESID 527 (L): N 121.819 121.819 124.240 -2.421 RESID 527 (L): HA 4.564 4.564 5.050 -0.486 RESID 527 (L): CA 53.112 53.112 53.136 -0.024 RESID 527 (L): CB 42.995 42.995 44.500 -1.505 RESID 527 (L): H 8.177 8.177 8.986 -0.809 RESID 528 (C): N 122.918 122.918 128.343 -5.425 RESID 528 (C): HA 4.995 4.995 4.696 0.299 RESID 528 (C): CA 57.302 57.302 58.164 -0.862 RESID 528 (C): CB 29.928 29.928 26.211 3.717 RESID 528 (C): H 8.991 8.991 8.901 0.090 RESID 529 (T): N 116.311 116.311 120.437 -4.126 RESID 529 (T): HA 4.717 4.717 4.613 0.104 RESID 529 (T): CA 59.605 59.605 60.668 -1.063 RESID 529 (T): CB 71.228 71.228 71.441 -0.213 RESID 529 (T): H 8.688 8.688 7.995 0.693 RESID 530 (S): N 115.043 115.043 118.748 -3.705 RESID 530 (S): HA 4.284 4.284 4.344 -0.060 RESID 530 (S): CA 59.975 59.975 60.689 -0.714 RESID 530 (S): CB 62.698 62.698 63.453 -0.755 RESID 530 (S): H 9.371 9.371 8.798 0.573 RESID 531 (G): N 108.631 108.631 109.585 -0.954 RESID 531 (G): CA 45.295 45.295 44.718 0.577 RESID 531 (G): H 8.173 8.173 7.678 0.495 RESID 532 (G): N 109.029 109.029 107.155 1.874 RESID 532 (G): CA 45.389 45.389 44.275 1.114 RESID 532 (G): H 7.540 7.540 7.970 -0.430 RESID 533 (Q): N 116.724 116.724 118.156 -1.432 RESID 533 (Q): HA 5.357 5.357 4.747 0.610 RESID 533 (Q): CA 54.682 54.682 54.828 -0.146 RESID 533 (Q): CB 32.353 32.353 32.014 0.339 RESID 533 (Q): H 8.309 8.309 8.278 0.031 RESID 534 (A): N 126.868 126.868 130.136 -3.268 RESID 534 (A): HA 4.870 4.870 4.756 0.114 RESID 534 (A): CA 50.764 50.764 50.874 -0.110 RESID 534 (A): CB 22.046 22.046 20.093 1.953 RESID 534 (A): H 8.876 8.876 8.516 0.360 RESID 535 (L): N 122.735 122.735 125.410 -2.675 RESID 535 (L): HA 5.401 5.401 4.936 0.465 RESID 535 (L): CA 54.530 54.530 53.937 0.593 RESID 535 (L): CB 46.423 46.423 44.668 1.755 RESID 535 (L): H 8.445 8.445 8.636 -0.191 RESID 536 (A): N 125.503 125.503 129.310 -3.807 RESID 536 (A): HA 4.758 4.758 4.750 0.008 RESID 536 (A): CA 51.975 51.975 51.485 0.490 RESID 536 (A): CB 24.534 24.534 22.406 2.128 RESID 536 (A): H 9.375 9.375 8.836 0.539 RESID 537 (E): N 121.939 121.939 120.311 1.628 RESID 537 (E): HA 4.942 4.942 4.367 0.575 RESID 537 (E): CA 55.059 55.059 54.752 0.307 RESID 537 (E): CB 31.991 31.991 30.555 1.437 RESID 537 (E): H 9.320 9.320 8.420 0.900 RESID 538 (L): N 125.030 125.030 125.388 -0.358 RESID 538 (L): HA 5.372 5.372 4.659 0.713 RESID 538 (L): CA 53.663 53.663 54.295 -0.632 RESID 538 (L): CB 45.180 45.180 43.934 1.246 RESID 538 (L): H 9.306 9.306 8.558 0.748 RESID 539 (I): N 130.825 130.825 126.521 4.304 RESID 539 (I): HA 4.304 4.304 4.356 -0.052 RESID 539 (I): CA 61.221 61.221 60.494 0.727 RESID 539 (I): CB 39.938 39.938 39.578 0.360 RESID 539 (I): H 8.908 8.908 8.560 0.348 RESID 540 (V): N 125.447 125.447 127.617 -2.170 RESID 540 (V): HA 4.806 4.806 4.565 0.241 RESID 540 (V): CA 60.340 60.340 60.895 -0.555 RESID 540 (V): CB 33.794 33.794 31.030 2.764 RESID 540 (V): H 7.890 7.890 8.682 -0.792 RESID 541 (Q): N 126.060 126.060 127.670 -1.610 RESID 541 (Q): HA 4.652 4.652 4.523 0.129 RESID 541 (Q): CA 54.441 54.441 54.762 -0.321 RESID 541 (Q): CB 30.994 30.994 30.512 0.482 RESID 541 (Q): H 9.089 9.089 8.694 0.395 RESID 542 (E): N 122.213 122.213 121.471 0.742 RESID 542 (E): HA 4.340 4.340 4.300 0.040 RESID 542 (E): CA 57.168 57.168 56.645 0.523 RESID 542 (E): CB 32.061 32.061 30.681 1.380 RESID 542 (E): H 8.763 8.763 8.469 0.294 N HA C CA CB H RESID 452 (M): 0.143 ----- ----- ----- 0.198 0.666 RESID 453 (P): ----- -0.179 ----- 0.691 -0.133 ----- RESID 454 (V): -0.683 -0.155 ----- 0.510 0.769 -0.551 RESID 455 (L): 0.654 0.057 ----- -1.134 1.158 0.198 RESID 456 (I): -2.427 -0.073 ----- 1.056 0.734 0.084 RESID 457 (T): -3.446 0.202 ----- -1.744 -1.428 0.094 RESID 458 (R): 1.748 -0.023 ----- 1.551 1.746 -0.094 RESID 459 (P): ----- -0.153 ----- 0.250 0.119 ----- RESID 460 (L): -6.036 0.122 ----- 0.754 2.971 -2.162 RESID 461 (E): 0.062 0.597 ----- -2.295 2.516 -0.031 RESID 462 (D): 1.227 0.564 ----- 1.152 -0.111 0.129 RESID 463 (Q): -2.541 0.376 ----- -0.813 3.557 1.097 RESID 464 (L): 3.423 0.601 ----- -0.109 0.748 0.059 RESID 465 (V): -1.668 0.153 ----- -1.290 0.590 0.153 RESID 466 (M): 2.380 -0.160 ----- -1.053 -1.923 -0.055 RESID 467 (V): -1.984 -0.302 ----- 0.228 0.453 -0.646 RESID 468 (G): 2.386 ----- ----- 0.132 ----- 1.034 RESID 469 (Q): 0.506 -0.015 ----- 1.292 -0.368 0.563 RESID 470 (R): -0.609 0.075 ----- -0.092 1.032 -0.438 RESID 471 (V): -1.475 -0.001 ----- -0.588 0.921 0.438 RESID 472 (E): 0.150 0.773 ----- -0.531 1.806 0.119 RESID 473 (F): 0.460 -0.164 ----- 0.180 1.069 0.249 RESID 474 (E): -3.345 0.543 ----- -0.458 0.301 -0.664 RESID 475 (C): -2.827 -0.026 ----- -1.180 1.390 0.572 RESID 476 (E): -2.513 0.830 ----- 1.309 1.689 0.546 RESID 477 (V): 2.226 0.676 ----- -0.808 0.565 0.770 RESID 478 (S): -4.925 -0.363 ----- 1.204 0.003 -0.006 RESID 479 (E): -3.101 0.337 ----- -0.399 1.658 -1.230 RESID 480 (E): 0.030 0.279 ----- 1.374 0.012 0.408 RESID 481 (G): ----- ----- ----- 0.971 ----- ----- RESID 482 (A): -3.327 0.000 ----- 0.222 0.975 -0.179 RESID 483 (Q): 0.142 -0.369 ----- 0.873 -3.501 -0.083 RESID 484 (V): 5.484 0.315 ----- -0.613 -0.098 0.481 RESID 485 (K): -1.299 0.036 ----- 0.217 0.861 -0.010 RESID 486 (W): -0.655 0.856 ----- -0.409 1.300 0.145 RESID 487 (L): -4.461 0.108 ----- -0.216 0.876 0.268 RESID 488 (K): -9.150 -0.395 ----- 0.892 1.793 -0.385 RESID 489 (D): 1.528 0.213 ----- 0.575 0.435 0.803 RESID 490 (G): -1.928 ----- ----- 0.281 ----- 0.137 RESID 491 (V): 0.582 0.025 ----- 1.004 0.783 0.149 RESID 492 (E): 0.066 0.016 ----- 1.655 -0.687 0.151 RESID 493 (L): -0.535 0.135 ----- -0.447 -0.750 1.073 RESID 494 (T): 0.003 -0.239 ----- 0.101 0.298 -0.254 RESID 495 (R): -4.908 -0.134 ----- 0.240 0.684 -0.198 RESID 496 (E): -3.609 -0.042 ----- 1.319 -1.520 -0.091 RESID 497 (E): -0.653 0.056 ----- 1.772 -1.763 -0.213 RESID 498 (T): 0.828 0.299 ----- 1.281 0.275 0.129 RESID 499 (F): 0.159 -0.078 ----- -0.541 -0.427 -0.260 RESID 500 (K): 1.321 -0.217 ----- -0.603 -0.143 -0.003 RESID 501 (Y): 1.121 -0.964 ----- -0.314 0.647 -0.286 RESID 502 (W): -1.530 0.387 ----- 0.045 -1.859 -0.346 RESID 503 (F): 2.596 -0.353 ----- -0.195 -0.668 0.855 RESID 504 (K): -2.973 0.019 ----- 0.858 -0.379 -0.150 RESID 505 (K): 0.978 -0.121 ----- -0.155 0.560 0.141 RESID 506 (D): -1.102 -0.001 ----- -1.376 0.450 0.483 RESID 507 (G): -0.441 ----- ----- 0.546 ----- 0.524 RESID 508 (Q): 5.820 -0.212 ----- 1.541 -0.778 1.335 RESID 509 (R): 0.591 0.708 ----- 0.626 0.194 0.589 RESID 510 (H): 0.488 -0.702 ----- 2.029 2.607 0.428 RESID 511 (H): -3.193 0.888 ----- -1.117 0.991 0.182 RESID 512 (L): -2.008 -0.472 ----- 0.798 -1.261 -0.856 RESID 513 (I): -0.459 0.688 ----- -0.474 0.946 -0.035 RESID 514 (I): -2.683 -0.311 ----- -0.575 0.766 -0.055 RESID 515 (N): -1.466 -0.322 ----- 0.817 -0.297 -0.581 RESID 516 (E): 0.024 -0.825 ----- -0.285 -1.357 0.389 RESID 517 (A): -3.024 -0.160 ----- 0.612 -0.642 -0.244 RESID 518 (M): 0.529 0.088 ----- -0.034 1.248 1.759 RESID 519 (L): -0.218 -0.271 ----- 1.053 0.582 0.435 RESID 520 (E): -3.150 0.290 ----- -0.672 -1.238 0.305 RESID 521 (D): -0.331 0.071 ----- 0.676 0.276 0.235 RESID 522 (A): 1.773 -0.189 ----- 1.105 1.305 0.363 RESID 523 (G): 2.745 ----- ----- 1.398 ----- 1.235 RESID 524 (H): 1.406 0.939 ----- -0.307 -0.707 1.042 RESID 525 (Y): 6.936 0.036 ----- 0.525 0.165 0.930 RESID 526 (A): -4.064 0.240 ----- -0.214 1.479 -0.270 RESID 527 (L): -2.421 -0.486 ----- -0.024 -1.505 -0.809 RESID 528 (C): -5.425 0.299 ----- -0.862 3.717 0.090 RESID 529 (T): -4.126 0.104 ----- -1.063 -0.213 0.693 RESID 530 (S): -3.705 -0.060 ----- -0.714 -0.755 0.573 RESID 531 (G): -0.954 ----- ----- 0.577 ----- 0.495 RESID 532 (G): 1.874 ----- ----- 1.114 ----- -0.430 RESID 533 (Q): -1.432 0.610 ----- -0.146 0.339 0.031 RESID 534 (A): -3.268 0.114 ----- -0.110 1.953 0.360 RESID 535 (L): -2.675 0.465 ----- 0.593 1.755 -0.191 RESID 536 (A): -3.807 0.008 ----- 0.490 2.128 0.539 RESID 537 (E): 1.628 0.575 ----- 0.307 1.437 0.900 RESID 538 (L): -0.358 0.713 ----- -0.632 1.246 0.748 RESID 539 (I): 4.304 -0.052 ----- 0.727 0.360 0.348 RESID 540 (V): -2.170 0.241 ----- -0.555 2.764 -0.792 RESID 541 (Q): -1.610 0.129 ----- -0.321 0.482 0.395 RESID 542 (E): 0.742 0.040 ----- 0.523 1.380 0.294 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 88 Average Difference: 0.769 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 98 Average Difference: -0.110 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 91 Average Difference: -0.174 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 85 Average Difference: -0.496 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 88 Average Difference: -0.166 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.848 -0.182 RESID 451 (H): CA 56.039 56.039 55.207 0.832 RESID 451 (H): CB 30.388 30.388 31.923 -1.535 RESID 452 (M): N 123.092 123.092 121.160 1.932 RESID 452 (M): CB 32.012 32.012 32.352 -0.341 RESID 452 (M): H 8.328 8.328 8.374 -0.046 RESID 453 (P): HA 4.316 4.316 4.492 -0.176 RESID 453 (P): CA 62.807 62.807 62.016 0.791 RESID 453 (P): CB 32.230 32.230 32.379 -0.149 RESID 454 (V): N 122.113 122.113 121.475 0.638 RESID 454 (V): HA 3.762 3.762 3.911 -0.149 RESID 454 (V): CA 63.093 63.093 62.562 0.531 RESID 454 (V): CB 32.192 32.192 30.841 1.351 RESID 454 (V): H 7.806 7.806 8.274 -0.468 RESID 455 (L): N 129.322 129.322 127.816 1.506 RESID 455 (L): HA 4.459 4.459 4.391 0.068 RESID 455 (L): CA 53.133 53.133 54.388 -1.255 RESID 455 (L): CB 43.699 43.699 42.643 1.056 RESID 455 (L): H 8.586 8.586 8.031 0.555 RESID 456 (I): N 120.924 120.924 124.441 -3.517 RESID 456 (I): HA 4.259 4.259 4.239 0.020 RESID 456 (I): CA 60.937 60.937 59.881 1.056 RESID 456 (I): CB 36.860 36.860 36.400 0.460 RESID 456 (I): H 8.519 8.519 8.526 -0.007 RESID 457 (T): N 120.896 120.896 123.855 -2.959 RESID 457 (T): HA 4.297 4.297 4.216 0.081 RESID 457 (T): CA 62.783 62.783 64.209 -1.426 RESID 457 (T): CB 67.927 67.927 69.426 -1.499 RESID 457 (T): H 8.671 8.671 8.979 -0.308 RESID 458 (R): N 122.706 122.706 120.739 1.967 RESID 458 (R): HA 4.931 4.931 4.891 0.040 RESID 458 (R): CA 53.816 53.816 51.974 1.842 RESID 458 (R): CB 32.443 32.443 31.404 1.039 RESID 458 (R): H 7.576 7.576 7.629 -0.053 RESID 459 (P): HA 4.315 4.315 4.488 -0.173 RESID 459 (P): CA 62.763 62.763 62.490 0.272 RESID 459 (P): CB 32.644 32.644 32.527 0.117 RESID 460 (L): N 115.406 115.406 119.008 -3.602 RESID 460 (L): HA 4.575 4.575 4.410 0.165 RESID 460 (L): CA 55.114 55.114 54.045 1.069 RESID 460 (L): CB 45.383 45.383 42.850 2.533 RESID 460 (L): H 6.134 6.134 8.015 -1.881 RESID 461 (E): N 120.629 120.629 120.488 0.141 RESID 461 (E): HA 4.826 4.826 4.257 0.569 RESID 461 (E): CA 54.846 54.846 56.624 -1.778 RESID 461 (E): CB 32.513 32.513 29.511 3.002 RESID 461 (E): H 8.409 8.409 8.646 -0.237 RESID 462 (D): N 122.487 122.487 123.028 -0.541 RESID 462 (D): HA 5.043 5.043 4.501 0.542 RESID 462 (D): CA 55.551 55.551 54.579 0.972 RESID 462 (D): CB 41.180 41.180 41.368 -0.188 RESID 462 (D): H 8.603 8.603 8.605 -0.002 RESID 463 (Q): N 117.119 117.119 119.786 -2.667 RESID 463 (Q): HA 4.687 4.687 4.376 0.311 RESID 463 (Q): CA 54.383 54.383 55.121 -0.738 RESID 463 (Q): CB 33.212 33.212 29.854 3.358 RESID 463 (Q): H 8.785 8.785 7.718 1.067 RESID 464 (L): N 127.523 127.523 123.015 4.508 RESID 464 (L): HA 5.337 5.337 4.507 0.830 RESID 464 (L): CA 54.511 54.511 54.396 0.115 RESID 464 (L): CB 44.048 44.048 43.344 0.704 RESID 464 (L): H 8.420 8.420 8.316 0.104 RESID 465 (V): N 119.244 119.244 120.528 -1.284 RESID 465 (V): HA 4.796 4.796 4.591 0.205 RESID 465 (V): CA 58.546 58.546 59.879 -1.333 RESID 465 (V): CB 36.136 36.136 35.901 0.235 RESID 465 (V): H 8.730 8.730 8.938 -0.208 RESID 466 (M): N 119.234 119.234 117.562 1.672 RESID 466 (M): HA 5.269 5.269 5.057 0.212 RESID 466 (M): CA 52.842 52.842 54.081 -1.239 RESID 466 (M): CB 33.563 33.563 36.447 -2.884 RESID 466 (M): H 8.099 8.099 8.043 0.056 RESID 467 (V): N 119.519 119.519 119.912 -0.393 RESID 467 (V): HA 3.457 3.457 4.112 -0.655 RESID 467 (V): CA 64.434 64.434 63.369 1.065 RESID 467 (V): CB 32.220 32.220 31.605 0.615 RESID 467 (V): H 7.917 7.917 7.998 -0.081 RESID 468 (G): N 115.365 115.365 114.733 0.632 RESID 468 (G): CA 44.814 44.814 44.793 0.021 RESID 468 (G): H 9.845 9.845 8.652 1.193 RESID 469 (Q): N 120.329 120.329 117.659 2.670 RESID 469 (Q): HA 4.433 4.433 4.649 -0.216 RESID 469 (Q): CA 55.841 55.841 54.082 1.759 RESID 469 (Q): CB 30.198 30.198 31.222 -1.024 RESID 469 (Q): H 7.984 7.984 7.442 0.542 RESID 470 (R): N 122.940 122.940 122.519 0.421 RESID 470 (R): HA 4.603 4.603 4.960 -0.357 RESID 470 (R): CA 55.873 55.873 55.970 -0.097 RESID 470 (R): CB 31.614 31.614 31.414 0.200 RESID 470 (R): H 8.138 8.138 8.606 -0.468 RESID 471 (V): N 127.100 127.100 124.701 2.399 RESID 471 (V): HA 4.135 4.135 4.192 -0.057 RESID 471 (V): CA 60.424 60.424 60.593 -0.168 RESID 471 (V): CB 34.725 34.725 34.222 0.503 RESID 471 (V): H 8.869 8.869 8.727 0.142 RESID 472 (E): N 126.220 126.220 126.062 0.158 RESID 472 (E): HA 5.096 5.096 4.365 0.731 RESID 472 (E): CA 54.644 54.644 54.740 -0.096 RESID 472 (E): CB 32.890 32.890 30.925 1.965 RESID 472 (E): H 8.601 8.601 8.435 0.166 RESID 473 (F): N 125.641 125.641 127.247 -1.606 RESID 473 (F): HA 4.747 4.747 4.653 0.094 RESID 473 (F): CA 57.513 57.513 56.575 0.938 RESID 473 (F): CB 41.975 41.975 40.411 1.564 RESID 473 (F): H 9.275 9.275 8.610 0.665 RESID 474 (E): N 120.663 120.663 123.889 -3.226 RESID 474 (E): HA 5.369 5.369 3.825 1.544 RESID 474 (E): CA 54.976 54.976 55.631 -0.655 RESID 474 (E): CB 32.849 32.849 31.026 1.823 RESID 474 (E): H 8.452 8.452 8.844 -0.392 RESID 475 (C): N 121.477 121.477 123.354 -1.877 RESID 475 (C): HA 4.818 4.818 4.895 -0.077 RESID 475 (C): CA 56.706 56.706 57.520 -0.814 RESID 475 (C): CB 30.937 30.937 30.020 0.917 RESID 475 (C): H 9.015 9.015 8.392 0.623 RESID 476 (E): N 123.383 123.383 127.411 -4.028 RESID 476 (E): HA 5.522 5.522 4.730 0.792 RESID 476 (E): CA 55.076 55.076 54.665 0.411 RESID 476 (E): CB 33.796 33.796 31.600 2.196 RESID 476 (E): H 8.574 8.574 8.356 0.218 RESID 477 (V): N 116.481 116.481 119.934 -3.453 RESID 477 (V): HA 5.430 5.430 4.827 0.603 RESID 477 (V): CA 58.827 58.827 60.379 -1.552 RESID 477 (V): CB 34.087 34.087 32.703 1.384 RESID 477 (V): H 8.739 8.739 8.150 0.589 RESID 478 (S): N 111.234 111.234 117.774 -6.540 RESID 478 (S): HA 4.072 4.072 4.355 -0.283 RESID 478 (S): CA 60.984 60.984 60.178 0.806 RESID 478 (S): CB 63.568 63.568 63.855 -0.287 RESID 478 (S): H 8.779 8.779 8.420 0.359 RESID 479 (E): N 116.983 116.983 119.641 -2.658 RESID 479 (E): HA 4.872 4.872 4.601 0.271 RESID 479 (E): CA 54.615 54.615 54.944 -0.329 RESID 479 (E): CB 33.654 33.654 32.480 1.174 RESID 479 (E): H 6.800 6.800 8.056 -1.256 RESID 480 (E): N 124.422 124.422 123.671 0.751 RESID 480 (E): HA 4.405 4.405 4.102 0.303 RESID 480 (E): CA 57.861 57.861 57.602 0.259 RESID 480 (E): CB 29.787 29.787 30.083 -0.296 RESID 480 (E): H 9.243 9.243 8.818 0.425 RESID 481 (G): CA 45.916 45.916 44.983 0.933 RESID 482 (A): N 121.277 121.277 123.385 -2.108 RESID 482 (A): HA 4.513 4.513 4.459 0.054 RESID 482 (A): CA 52.243 52.243 51.494 0.749 RESID 482 (A): CB 20.653 20.653 19.413 1.240 RESID 482 (A): H 7.449 7.449 7.752 -0.303 RESID 483 (Q): N 121.318 121.318 122.697 -1.379 RESID 483 (Q): HA 4.481 4.481 4.233 0.248 RESID 483 (Q): CA 55.471 55.471 56.056 -0.585 RESID 483 (Q): CB 28.077 28.077 29.619 -1.542 RESID 483 (Q): H 8.541 8.541 8.392 0.149 RESID 484 (V): N 118.395 118.395 114.923 3.472 RESID 484 (V): HA 4.919 4.919 4.569 0.350 RESID 484 (V): CA 58.491 58.491 59.471 -0.980 RESID 484 (V): CB 34.518 34.518 34.527 -0.009 RESID 484 (V): H 8.283 8.283 7.834 0.449 RESID 485 (K): N 119.957 119.957 124.487 -4.530 RESID 485 (K): HA 4.594 4.594 4.593 0.001 RESID 485 (K): CA 55.038 55.038 54.719 0.319 RESID 485 (K): CB 36.678 36.678 35.986 0.692 RESID 485 (K): H 8.039 8.039 8.318 -0.279 RESID 486 (W): N 123.677 123.677 125.659 -1.982 RESID 486 (W): HA 5.608 5.608 4.841 0.767 RESID 486 (W): CA 55.766 55.766 56.279 -0.513 RESID 486 (W): CB 32.033 32.033 30.665 1.368 RESID 486 (W): H 8.767 8.767 8.736 0.031 RESID 487 (L): N 121.292 121.292 125.736 -4.444 RESID 487 (L): HA 5.199 5.199 4.823 0.376 RESID 487 (L): CA 53.645 53.645 53.895 -0.250 RESID 487 (L): CB 46.241 46.241 45.212 1.029 RESID 487 (L): H 9.599 9.599 9.492 0.107 RESID 488 (K): N 119.097 119.097 128.088 -8.991 RESID 488 (K): HA 4.448 4.448 4.236 0.212 RESID 488 (K): CA 55.221 55.221 55.181 0.040 RESID 488 (K): CB 35.636 35.636 33.168 2.468 RESID 488 (K): H 8.702 8.702 9.101 -0.399 RESID 489 (D): N 130.255 130.255 127.925 2.330 RESID 489 (D): HA 4.377 4.377 4.323 0.054 RESID 489 (D): CA 55.843 55.843 55.405 0.438 RESID 489 (D): CB 40.211 40.211 39.839 0.372 RESID 489 (D): H 9.895 9.895 9.055 0.840 RESID 490 (G): N 101.682 101.682 104.182 -2.500 RESID 490 (G): CA 45.394 45.394 45.058 0.336 RESID 490 (G): H 8.673 8.673 8.647 0.026 RESID 491 (V): N 123.371 123.371 123.683 -0.312 RESID 491 (V): HA 4.197 4.197 4.132 0.065 RESID 491 (V): CA 61.597 61.597 61.360 0.237 RESID 491 (V): CB 33.598 33.598 32.549 1.049 RESID 491 (V): H 7.954 7.954 7.860 0.094 RESID 492 (E): N 127.934 127.934 129.248 -1.314 RESID 492 (E): HA 4.410 4.410 4.375 0.035 RESID 492 (E): CA 57.649 57.649 56.612 1.036 RESID 492 (E): CB 29.242 29.242 30.333 -1.091 RESID 492 (E): H 8.781 8.781 8.710 0.071 RESID 493 (L): N 127.787 127.787 125.367 2.420 RESID 493 (L): HA 4.591 4.591 4.756 -0.165 RESID 493 (L): CA 54.628 54.628 53.267 1.361 RESID 493 (L): CB 41.823 41.823 43.428 -1.605 RESID 493 (L): H 8.934 8.934 8.113 0.821 RESID 494 (T): N 114.564 114.564 110.499 4.065 RESID 494 (T): HA 4.238 4.238 4.799 -0.561 RESID 494 (T): CA 61.209 61.209 60.365 0.844 RESID 494 (T): CB 70.420 70.420 71.087 -0.667 RESID 494 (T): H 8.338 8.338 9.444 -1.106 RESID 495 (R): N 121.286 121.286 122.994 -1.708 RESID 495 (R): HA 4.421 4.421 4.296 0.125 RESID 495 (R): CA 56.805 56.805 57.515 -0.710 RESID 495 (R): CB 30.014 30.014 29.784 0.230 RESID 495 (R): H 8.580 8.580 8.674 -0.094 RESID 496 (E): N 120.070 120.070 116.957 3.113 RESID 496 (E): HA 4.341 4.341 4.489 -0.148 RESID 496 (E): CA 57.093 57.093 55.237 1.856 RESID 496 (E): CB 29.927 29.927 28.678 1.249 RESID 496 (E): H 8.304 8.304 8.026 0.278 RESID 497 (E): N 120.611 120.611 120.460 0.151 RESID 497 (E): HA 4.390 4.390 4.429 -0.039 RESID 497 (E): CA 56.781 56.781 56.404 0.377 RESID 497 (E): CB 29.722 29.722 30.532 -0.810 RESID 497 (E): H 8.181 8.181 7.653 0.528 RESID 498 (T): N 113.761 113.761 114.736 -0.975 RESID 498 (T): HA 4.519 4.519 4.178 0.341 RESID 498 (T): CA 61.768 61.768 62.307 -0.539 RESID 498 (T): CB 69.893 69.893 69.468 0.425 RESID 498 (T): H 8.077 8.077 8.330 -0.253 RESID 499 (F): N 119.315 119.315 120.500 -1.185 RESID 499 (F): HA 4.571 4.571 4.536 0.035 RESID 499 (F): CA 58.469 58.469 57.296 1.173 RESID 499 (F): CB 38.648 38.648 38.060 0.588 RESID 499 (F): H 8.089 8.089 7.919 0.170 RESID 500 (K): N 120.851 120.851 121.483 -0.632 RESID 500 (K): HA 4.146 4.146 4.195 -0.049 RESID 500 (K): CA 57.814 57.814 58.647 -0.833 RESID 500 (K): CB 33.603 33.603 33.105 0.498 RESID 500 (K): H 8.100 8.100 7.733 0.367 RESID 501 (Y): N 114.551 114.551 114.364 0.187 RESID 501 (Y): HA 4.782 4.782 5.616 -0.834 RESID 501 (Y): CA 55.002 55.002 54.914 0.087 RESID 501 (Y): CB 41.643 41.643 40.767 0.876 RESID 501 (Y): H 7.259 7.259 7.603 -0.344 RESID 502 (W): N 119.304 119.304 123.835 -4.531 RESID 502 (W): HA 5.351 5.351 5.075 0.276 RESID 502 (W): CA 55.377 55.377 54.979 0.398 RESID 502 (W): CB 30.599 30.599 31.628 -1.029 RESID 502 (W): H 8.399 8.399 8.549 -0.150 RESID 503 (F): N 119.216 119.216 116.531 2.685 RESID 503 (F): HA 5.382 5.382 5.578 -0.196 RESID 503 (F): CA 54.961 54.961 55.400 -0.439 RESID 503 (F): CB 41.607 41.607 42.032 -0.425 RESID 503 (F): H 8.840 8.840 8.095 0.745 RESID 504 (K): N 120.145 120.145 121.503 -1.358 RESID 504 (K): HA 4.887 4.887 4.706 0.181 RESID 504 (K): CA 55.586 55.586 55.160 0.426 RESID 504 (K): CB 36.415 36.415 35.404 1.011 RESID 504 (K): H 8.870 8.870 8.904 -0.034 RESID 505 (K): N 126.170 126.170 126.719 -0.549 RESID 505 (K): HA 4.901 4.901 4.844 0.057 RESID 505 (K): CA 55.352 55.352 55.320 0.032 RESID 505 (K): CB 34.907 34.907 33.501 1.406 RESID 505 (K): H 8.838 8.838 8.798 0.040 RESID 506 (D): N 125.883 125.883 129.157 -3.274 RESID 506 (D): HA 4.839 4.839 4.873 -0.034 RESID 506 (D): CA 52.564 52.564 53.473 -0.909 RESID 506 (D): CB 41.961 41.961 41.217 0.744 RESID 506 (D): H 8.947 8.947 8.213 0.734 RESID 507 (G): N 114.432 114.432 113.474 0.958 RESID 507 (G): CA 47.615 47.615 47.143 0.472 RESID 507 (G): H 9.004 9.004 8.559 0.445 RESID 508 (Q): N 128.557 128.557 122.635 5.922 RESID 508 (Q): HA 4.119 4.119 4.342 -0.223 RESID 508 (Q): CA 57.237 57.237 55.849 1.388 RESID 508 (Q): CB 29.867 29.867 30.143 -0.276 RESID 508 (Q): H 9.448 9.448 8.124 1.324 RESID 509 (R): N 120.332 120.332 120.045 0.287 RESID 509 (R): HA 4.986 4.986 4.501 0.485 RESID 509 (R): CA 56.146 56.146 55.694 0.452 RESID 509 (R): CB 32.012 32.012 32.436 -0.424 RESID 509 (R): H 8.215 8.215 7.904 0.311 RESID 510 (H): N 122.773 122.773 122.089 0.684 RESID 510 (H): HA 5.136 5.136 5.721 -0.585 RESID 510 (H): CA 56.449 56.449 54.954 1.495 RESID 510 (H): CB 35.290 35.290 32.201 3.089 RESID 510 (H): H 8.786 8.786 8.588 0.198 RESID 511 (H): N 119.128 119.128 123.691 -4.563 RESID 511 (H): HA 6.075 6.075 5.584 0.491 RESID 511 (H): CA 53.818 53.818 54.559 -0.741 RESID 511 (H): CB 33.422 33.422 33.156 0.266 RESID 511 (H): H 9.269 9.269 9.043 0.226 RESID 512 (L): N 125.504 125.504 127.358 -1.854 RESID 512 (L): HA 4.384 4.384 4.867 -0.483 RESID 512 (L): CA 54.196 54.196 53.937 0.259 RESID 512 (L): CB 42.275 42.275 43.987 -1.712 RESID 512 (L): H 8.345 8.345 8.386 -0.041 RESID 513 (I): N 127.867 127.867 128.105 -0.238 RESID 513 (I): HA 4.907 4.907 4.584 0.323 RESID 513 (I): CA 59.524 59.524 60.041 -0.517 RESID 513 (I): CB 40.044 40.044 38.714 1.330 RESID 513 (I): H 8.776 8.776 8.998 -0.222 RESID 514 (I): N 125.882 125.882 129.010 -3.128 RESID 514 (I): HA 4.354 4.354 4.336 0.018 RESID 514 (I): CA 60.058 60.058 61.723 -1.665 RESID 514 (I): CB 39.802 39.802 37.674 2.128 RESID 514 (I): H 8.777 8.777 8.431 0.346 RESID 515 (N): N 124.270 124.270 126.613 -2.343 RESID 515 (N): HA 4.277 4.277 4.635 -0.358 RESID 515 (N): CA 57.166 57.166 56.308 0.858 RESID 515 (N): CB 38.944 38.944 39.255 -0.311 RESID 515 (N): H 8.068 8.068 8.853 -0.785 RESID 516 (E): N 117.624 117.624 117.968 -0.344 RESID 516 (E): HA 3.841 3.841 4.645 -0.804 RESID 516 (E): CA 55.032 55.032 55.381 -0.349 RESID 516 (E): CB 31.030 31.030 32.062 -1.032 RESID 516 (E): H 8.320 8.320 7.727 0.593 RESID 517 (A): N 125.884 125.884 129.282 -3.398 RESID 517 (A): HA 4.186 4.186 4.314 -0.128 RESID 517 (A): CA 53.726 53.726 52.905 0.821 RESID 517 (A): CB 18.902 18.902 20.162 -1.260 RESID 517 (A): H 8.735 8.735 9.002 -0.267 RESID 518 (M): N 123.090 123.090 120.829 2.261 RESID 518 (M): HA 4.888 4.888 4.741 0.147 RESID 518 (M): CA 53.006 53.006 53.907 -0.901 RESID 518 (M): CB 36.535 36.535 36.028 0.507 RESID 518 (M): H 9.831 9.831 9.669 0.162 RESID 519 (L): N 123.171 123.171 122.990 0.181 RESID 519 (L): HA 3.846 3.846 4.100 -0.254 RESID 519 (L): CA 59.407 59.407 58.082 1.325 RESID 519 (L): CB 40.967 40.967 40.263 0.704 RESID 519 (L): H 9.108 9.108 8.703 0.405 RESID 520 (E): N 115.409 115.409 119.039 -3.630 RESID 520 (E): HA 4.257 4.257 4.042 0.215 RESID 520 (E): CA 58.537 58.537 59.183 -0.646 RESID 520 (E): CB 28.123 28.123 29.169 -1.046 RESID 520 (E): H 9.118 9.118 8.779 0.339 RESID 521 (D): N 117.154 117.154 117.719 -0.565 RESID 521 (D): HA 4.692 4.692 4.526 0.166 RESID 521 (D): CA 56.134 56.134 55.376 0.758 RESID 521 (D): CB 41.053 41.053 40.784 0.269 RESID 521 (D): H 8.114 8.114 8.160 -0.046 RESID 522 (A): N 123.368 123.368 121.222 2.146 RESID 522 (A): HA 4.159 4.159 4.680 -0.521 RESID 522 (A): CA 53.689 53.689 52.543 1.146 RESID 522 (A): CB 19.915 19.915 19.062 0.853 RESID 522 (A): H 7.572 7.572 7.208 0.364 RESID 523 (G): N 107.946 107.946 106.141 1.805 RESID 523 (G): CA 45.093 45.093 43.955 1.138 RESID 523 (G): H 8.509 8.509 7.220 1.289 RESID 524 (H): N 119.840 119.840 119.689 0.151 RESID 524 (H): HA 5.290 5.290 4.663 0.626 RESID 524 (H): CA 56.034 56.034 56.777 -0.743 RESID 524 (H): CB 30.145 30.145 28.815 1.330 RESID 524 (H): H 9.142 9.142 9.255 -0.113 RESID 525 (Y): N 127.518 127.518 127.089 0.429 RESID 525 (Y): HA 5.218 5.218 4.781 0.437 RESID 525 (Y): CA 57.358 57.358 59.259 -1.901 RESID 525 (Y): CB 40.926 40.926 38.532 2.394 RESID 525 (Y): H 9.590 9.590 8.354 1.236 RESID 526 (A): N 121.840 121.840 127.109 -5.269 RESID 526 (A): HA 5.608 5.608 5.261 0.347 RESID 526 (A): CA 49.627 49.627 49.855 -0.228 RESID 526 (A): CB 24.176 24.176 22.514 1.662 RESID 526 (A): H 9.116 9.116 9.421 -0.305 RESID 527 (L): N 121.819 121.819 124.343 -2.524 RESID 527 (L): HA 4.564 4.564 5.236 -0.672 RESID 527 (L): CA 53.112 53.112 52.787 0.325 RESID 527 (L): CB 42.995 42.995 44.989 -1.994 RESID 527 (L): H 8.177 8.177 8.982 -0.805 RESID 528 (C): N 122.918 122.918 128.154 -5.236 RESID 528 (C): HA 4.995 4.995 4.591 0.404 RESID 528 (C): CA 57.302 57.302 57.700 -0.398 RESID 528 (C): CB 29.928 29.928 27.238 2.690 RESID 528 (C): H 8.991 8.991 8.710 0.281 RESID 529 (T): N 116.311 116.311 123.123 -6.812 RESID 529 (T): HA 4.717 4.717 4.613 0.104 RESID 529 (T): CA 59.605 59.605 61.172 -1.567 RESID 529 (T): CB 71.228 71.228 70.224 1.004 RESID 529 (T): H 8.688 8.688 8.516 0.172 RESID 530 (S): N 115.043 115.043 116.138 -1.095 RESID 530 (S): HA 4.284 4.284 4.245 0.039 RESID 530 (S): CA 59.975 59.975 59.489 0.486 RESID 530 (S): CB 62.698 62.698 63.133 -0.434 RESID 530 (S): H 9.371 9.371 8.499 0.872 RESID 531 (G): N 108.631 108.631 107.635 0.996 RESID 531 (G): CA 45.295 45.295 45.000 0.295 RESID 531 (G): H 8.173 8.173 7.927 0.246 RESID 532 (G): N 109.029 109.029 108.483 0.546 RESID 532 (G): CA 45.389 45.389 44.179 1.210 RESID 532 (G): H 7.540 7.540 8.196 -0.656 RESID 533 (Q): N 116.724 116.724 116.188 0.536 RESID 533 (Q): HA 5.357 5.357 5.071 0.286 RESID 533 (Q): CA 54.682 54.682 54.424 0.258 RESID 533 (Q): CB 32.353 32.353 32.174 0.179 RESID 533 (Q): H 8.309 8.309 8.237 0.072 RESID 534 (A): N 126.868 126.868 126.898 -0.030 RESID 534 (A): HA 4.870 4.870 4.819 0.051 RESID 534 (A): CA 50.764 50.764 50.618 0.146 RESID 534 (A): CB 22.046 22.046 21.539 0.507 RESID 534 (A): H 8.876 8.876 9.036 -0.160 RESID 535 (L): N 122.735 122.735 123.165 -0.430 RESID 535 (L): HA 5.401 5.401 5.215 0.186 RESID 535 (L): CA 54.530 54.530 54.992 -0.462 RESID 535 (L): CB 46.423 46.423 45.551 0.872 RESID 535 (L): H 8.445 8.445 8.357 0.088 RESID 536 (A): N 125.503 125.503 129.465 -3.962 RESID 536 (A): HA 4.758 4.758 4.939 -0.181 RESID 536 (A): CA 51.975 51.975 51.584 0.391 RESID 536 (A): CB 24.534 24.534 22.453 2.081 RESID 536 (A): H 9.375 9.375 8.966 0.408 RESID 537 (E): N 121.939 121.939 120.505 1.434 RESID 537 (E): HA 4.942 4.942 4.272 0.670 RESID 537 (E): CA 55.059 55.059 54.868 0.191 RESID 537 (E): CB 31.991 31.991 30.399 1.592 RESID 537 (E): H 9.320 9.320 8.362 0.958 RESID 538 (L): N 125.030 125.030 127.951 -2.921 RESID 538 (L): HA 5.372 5.372 4.722 0.650 RESID 538 (L): CA 53.663 53.663 54.061 -0.398 RESID 538 (L): CB 45.180 45.180 43.644 1.536 RESID 538 (L): H 9.306 9.306 7.956 1.350 RESID 539 (I): N 130.825 130.825 128.068 2.757 RESID 539 (I): HA 4.304 4.304 4.141 0.163 RESID 539 (I): CA 61.221 61.221 61.180 0.041 RESID 539 (I): CB 39.938 39.938 38.508 1.430 RESID 539 (I): H 8.908 8.908 8.514 0.394 RESID 540 (V): N 125.447 125.447 127.505 -2.058 RESID 540 (V): HA 4.806 4.806 4.782 0.024 RESID 540 (V): CA 60.340 60.340 61.018 -0.678 RESID 540 (V): CB 33.794 33.794 32.377 1.417 RESID 540 (V): H 7.890 7.890 8.577 -0.687 RESID 541 (Q): N 126.060 126.060 126.361 -0.301 RESID 541 (Q): HA 4.652 4.652 4.744 -0.092 RESID 541 (Q): CA 54.441 54.441 53.004 1.437 RESID 541 (Q): CB 30.994 30.994 31.638 -0.644 RESID 541 (Q): H 9.089 9.089 8.109 0.980 RESID 542 (E): N 122.213 122.213 121.510 0.703 RESID 542 (E): HA 4.340 4.340 4.292 0.048 RESID 542 (E): CA 57.168 57.168 56.050 1.117 RESID 542 (E): CB 32.061 32.061 30.058 2.003 RESID 542 (E): H 8.763 8.763 8.592 0.171 N HA C CA CB H RESID 452 (M): 1.932 ----- ----- ----- -0.341 -0.046 RESID 453 (P): ----- -0.176 ----- 0.791 -0.149 ----- RESID 454 (V): 0.638 -0.149 ----- 0.531 1.351 -0.468 RESID 455 (L): 1.506 0.068 ----- -1.255 1.056 0.555 RESID 456 (I): -3.517 0.020 ----- 1.056 0.460 -0.007 RESID 457 (T): -2.959 0.081 ----- -1.426 -1.499 -0.308 RESID 458 (R): 1.967 0.040 ----- 1.842 1.039 -0.053 RESID 459 (P): ----- -0.173 ----- 0.272 0.117 ----- RESID 460 (L): -3.602 0.165 ----- 1.069 2.533 -1.881 RESID 461 (E): 0.141 0.569 ----- -1.778 3.002 -0.237 RESID 462 (D): -0.541 0.542 ----- 0.972 -0.188 -0.002 RESID 463 (Q): -2.667 0.311 ----- -0.738 3.358 1.067 RESID 464 (L): 4.508 0.830 ----- 0.115 0.704 0.104 RESID 465 (V): -1.284 0.205 ----- -1.333 0.235 -0.208 RESID 466 (M): 1.672 0.212 ----- -1.239 -2.884 0.056 RESID 467 (V): -0.393 -0.655 ----- 1.065 0.615 -0.081 RESID 468 (G): 0.632 ----- ----- 0.021 ----- 1.193 RESID 469 (Q): 2.670 -0.216 ----- 1.759 -1.024 0.542 RESID 470 (R): 0.421 -0.357 ----- -0.097 0.200 -0.468 RESID 471 (V): 2.399 -0.057 ----- -0.168 0.503 0.142 RESID 472 (E): 0.158 0.731 ----- -0.096 1.965 0.166 RESID 473 (F): -1.606 0.094 ----- 0.938 1.564 0.665 RESID 474 (E): -3.226 1.544 ----- -0.655 1.823 -0.392 RESID 475 (C): -1.877 -0.077 ----- -0.814 0.917 0.623 RESID 476 (E): -4.028 0.792 ----- 0.411 2.196 0.218 RESID 477 (V): -3.453 0.603 ----- -1.552 1.384 0.589 RESID 478 (S): -6.540 -0.283 ----- 0.806 -0.287 0.359 RESID 479 (E): -2.658 0.271 ----- -0.329 1.174 -1.256 RESID 480 (E): 0.751 0.303 ----- 0.259 -0.296 0.425 RESID 481 (G): ----- ----- ----- 0.933 ----- ----- RESID 482 (A): -2.108 0.054 ----- 0.749 1.240 -0.303 RESID 483 (Q): -1.379 0.248 ----- -0.585 -1.542 0.149 RESID 484 (V): 3.472 0.350 ----- -0.980 -0.009 0.449 RESID 485 (K): -4.530 0.001 ----- 0.319 0.692 -0.279 RESID 486 (W): -1.982 0.767 ----- -0.513 1.368 0.031 RESID 487 (L): -4.444 0.376 ----- -0.250 1.029 0.107 RESID 488 (K): -8.991 0.212 ----- 0.040 2.468 -0.399 RESID 489 (D): 2.330 0.054 ----- 0.438 0.372 0.840 RESID 490 (G): -2.500 ----- ----- 0.336 ----- 0.026 RESID 491 (V): -0.312 0.065 ----- 0.237 1.049 0.094 RESID 492 (E): -1.314 0.035 ----- 1.036 -1.091 0.071 RESID 493 (L): 2.420 -0.165 ----- 1.361 -1.605 0.821 RESID 494 (T): 4.065 -0.561 ----- 0.844 -0.667 -1.106 RESID 495 (R): -1.708 0.125 ----- -0.710 0.230 -0.094 RESID 496 (E): 3.113 -0.148 ----- 1.856 1.249 0.278 RESID 497 (E): 0.151 -0.039 ----- 0.377 -0.810 0.528 RESID 498 (T): -0.975 0.341 ----- -0.539 0.425 -0.253 RESID 499 (F): -1.185 0.035 ----- 1.173 0.588 0.170 RESID 500 (K): -0.632 -0.049 ----- -0.833 0.498 0.367 RESID 501 (Y): 0.187 -0.834 ----- 0.087 0.876 -0.344 RESID 502 (W): -4.531 0.276 ----- 0.398 -1.029 -0.150 RESID 503 (F): 2.685 -0.196 ----- -0.439 -0.425 0.745 RESID 504 (K): -1.358 0.181 ----- 0.426 1.011 -0.034 RESID 505 (K): -0.549 0.057 ----- 0.032 1.406 0.040 RESID 506 (D): -3.274 -0.034 ----- -0.909 0.744 0.734 RESID 507 (G): 0.958 ----- ----- 0.472 ----- 0.445 RESID 508 (Q): 5.922 -0.223 ----- 1.388 -0.276 1.324 RESID 509 (R): 0.287 0.485 ----- 0.452 -0.424 0.311 RESID 510 (H): 0.684 -0.585 ----- 1.495 3.089 0.198 RESID 511 (H): -4.563 0.491 ----- -0.741 0.266 0.226 RESID 512 (L): -1.854 -0.483 ----- 0.259 -1.712 -0.041 RESID 513 (I): -0.238 0.323 ----- -0.517 1.330 -0.222 RESID 514 (I): -3.128 0.018 ----- -1.665 2.128 0.346 RESID 515 (N): -2.343 -0.358 ----- 0.858 -0.311 -0.785 RESID 516 (E): -0.344 -0.804 ----- -0.349 -1.032 0.593 RESID 517 (A): -3.398 -0.128 ----- 0.821 -1.260 -0.267 RESID 518 (M): 2.261 0.147 ----- -0.901 0.507 0.162 RESID 519 (L): 0.181 -0.254 ----- 1.325 0.704 0.405 RESID 520 (E): -3.630 0.215 ----- -0.646 -1.046 0.339 RESID 521 (D): -0.565 0.166 ----- 0.758 0.269 -0.046 RESID 522 (A): 2.146 -0.521 ----- 1.146 0.853 0.364 RESID 523 (G): 1.805 ----- ----- 1.138 ----- 1.289 RESID 524 (H): 0.151 0.626 ----- -0.743 1.330 -0.113 RESID 525 (Y): 0.429 0.437 ----- -1.901 2.394 1.236 RESID 526 (A): -5.269 0.347 ----- -0.228 1.662 -0.305 RESID 527 (L): -2.524 -0.672 ----- 0.325 -1.994 -0.805 RESID 528 (C): -5.236 0.404 ----- -0.398 2.690 0.281 RESID 529 (T): -6.812 0.104 ----- -1.567 1.004 0.172 RESID 530 (S): -1.095 0.039 ----- 0.486 -0.434 0.872 RESID 531 (G): 0.996 ----- ----- 0.295 ----- 0.246 RESID 532 (G): 0.546 ----- ----- 1.210 ----- -0.656 RESID 533 (Q): 0.536 0.286 ----- 0.258 0.179 0.072 RESID 534 (A): -0.030 0.051 ----- 0.146 0.507 -0.160 RESID 535 (L): -0.430 0.186 ----- -0.462 0.872 0.088 RESID 536 (A): -3.962 -0.181 ----- 0.391 2.081 0.408 RESID 537 (E): 1.434 0.670 ----- 0.191 1.592 0.958 RESID 538 (L): -2.921 0.650 ----- -0.398 1.536 1.350 RESID 539 (I): 2.757 0.163 ----- 0.041 1.430 0.394 RESID 540 (V): -2.058 0.024 ----- -0.678 1.417 -0.687 RESID 541 (Q): -0.301 -0.092 ----- 1.437 -0.644 0.980 RESID 542 (E): 0.703 0.048 ----- 1.117 2.003 0.171 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 88 Average Difference: 0.809 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 98 Average Difference: -0.114 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 91 Average Difference: -0.120 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 85 Average Difference: -0.550 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 88 Average Difference: -0.147 +/- 0.562 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.573 0.093 RESID 451 (H): CA 56.039 56.039 56.205 -0.166 RESID 451 (H): CB 30.388 30.388 29.317 1.071 RESID 452 (M): N 123.092 123.092 125.619 -2.527 RESID 452 (M): CB 32.012 32.012 34.482 -2.470 RESID 452 (M): H 8.328 8.328 8.411 -0.083 RESID 453 (P): HA 4.316 4.316 4.629 -0.313 RESID 453 (P): CA 62.807 62.807 61.932 0.875 RESID 453 (P): CB 32.230 32.230 32.688 -0.458 RESID 454 (V): N 122.113 122.113 120.243 1.870 RESID 454 (V): HA 3.762 3.762 3.902 -0.140 RESID 454 (V): CA 63.093 63.093 62.981 0.112 RESID 454 (V): CB 32.192 32.192 31.421 0.771 RESID 454 (V): H 7.806 7.806 8.217 -0.411 RESID 455 (L): N 129.322 129.322 128.800 0.522 RESID 455 (L): HA 4.459 4.459 4.545 -0.086 RESID 455 (L): CA 53.133 53.133 54.127 -0.994 RESID 455 (L): CB 43.699 43.699 43.184 0.514 RESID 455 (L): H 8.586 8.586 8.518 0.068 RESID 456 (I): N 120.924 120.924 121.474 -0.550 RESID 456 (I): HA 4.259 4.259 4.475 -0.216 RESID 456 (I): CA 60.937 60.937 59.562 1.375 RESID 456 (I): CB 36.860 36.860 37.364 -0.504 RESID 456 (I): H 8.519 8.519 8.334 0.185 RESID 457 (T): N 120.896 120.896 120.677 0.219 RESID 457 (T): HA 4.297 4.297 4.360 -0.063 RESID 457 (T): CA 62.783 62.783 62.159 0.624 RESID 457 (T): CB 67.927 67.927 69.810 -1.883 RESID 457 (T): H 8.671 8.671 8.598 0.073 RESID 458 (R): N 122.706 122.706 122.995 -0.289 RESID 458 (R): HA 4.931 4.931 4.906 0.025 RESID 458 (R): CA 53.816 53.816 52.715 1.101 RESID 458 (R): CB 32.443 32.443 31.999 0.444 RESID 458 (R): H 7.576 7.576 7.655 -0.079 RESID 459 (P): HA 4.315 4.315 4.454 -0.139 RESID 459 (P): CA 62.763 62.763 62.528 0.235 RESID 459 (P): CB 32.644 32.644 32.684 -0.041 RESID 460 (L): N 115.406 115.406 119.673 -4.267 RESID 460 (L): HA 4.575 4.575 4.508 0.067 RESID 460 (L): CA 55.114 55.114 53.800 1.314 RESID 460 (L): CB 45.383 45.383 42.910 2.473 RESID 460 (L): H 6.134 6.134 8.223 -2.089 RESID 461 (E): N 120.629 120.629 120.543 0.086 RESID 461 (E): HA 4.826 4.826 4.258 0.568 RESID 461 (E): CA 54.846 54.846 57.016 -2.170 RESID 461 (E): CB 32.513 32.513 29.595 2.918 RESID 461 (E): H 8.409 8.409 8.733 -0.324 RESID 462 (D): N 122.487 122.487 122.448 0.039 RESID 462 (D): HA 5.043 5.043 4.519 0.524 RESID 462 (D): CA 55.551 55.551 54.573 0.978 RESID 462 (D): CB 41.180 41.180 41.455 -0.275 RESID 462 (D): H 8.603 8.603 8.587 0.016 RESID 463 (Q): N 117.119 117.119 119.528 -2.409 RESID 463 (Q): HA 4.687 4.687 4.345 0.342 RESID 463 (Q): CA 54.383 54.383 55.195 -0.812 RESID 463 (Q): CB 33.212 33.212 29.727 3.485 RESID 463 (Q): H 8.785 8.785 7.735 1.050 RESID 464 (L): N 127.523 127.523 124.069 3.454 RESID 464 (L): HA 5.337 5.337 4.831 0.506 RESID 464 (L): CA 54.511 54.511 54.671 -0.160 RESID 464 (L): CB 44.048 44.048 43.238 0.810 RESID 464 (L): H 8.420 8.420 8.356 0.064 RESID 465 (V): N 119.244 119.244 121.279 -2.035 RESID 465 (V): HA 4.796 4.796 4.620 0.176 RESID 465 (V): CA 58.546 58.546 59.706 -1.160 RESID 465 (V): CB 36.136 36.136 35.719 0.417 RESID 465 (V): H 8.730 8.730 8.924 -0.194 RESID 466 (M): N 119.234 119.234 116.993 2.241 RESID 466 (M): HA 5.269 5.269 5.526 -0.257 RESID 466 (M): CA 52.842 52.842 53.941 -1.099 RESID 466 (M): CB 33.563 33.563 35.373 -1.810 RESID 466 (M): H 8.099 8.099 8.138 -0.039 RESID 467 (V): N 119.519 119.519 121.158 -1.639 RESID 467 (V): HA 3.457 3.457 3.582 -0.125 RESID 467 (V): CA 64.434 64.434 64.136 0.298 RESID 467 (V): CB 32.220 32.220 31.826 0.394 RESID 467 (V): H 7.917 7.917 8.366 -0.449 RESID 468 (G): N 115.365 115.365 114.545 0.820 RESID 468 (G): CA 44.814 44.814 44.610 0.204 RESID 468 (G): H 9.845 9.845 8.939 0.906 RESID 469 (Q): N 120.329 120.329 118.855 1.474 RESID 469 (Q): HA 4.433 4.433 4.556 -0.123 RESID 469 (Q): CA 55.841 55.841 53.939 1.902 RESID 469 (Q): CB 30.198 30.198 31.395 -1.198 RESID 469 (Q): H 7.984 7.984 7.364 0.620 RESID 470 (R): N 122.940 122.940 123.120 -0.180 RESID 470 (R): HA 4.603 4.603 5.081 -0.478 RESID 470 (R): CA 55.873 55.873 56.291 -0.418 RESID 470 (R): CB 31.614 31.614 30.860 0.754 RESID 470 (R): H 8.138 8.138 8.510 -0.372 RESID 471 (V): N 127.100 127.100 126.736 0.364 RESID 471 (V): HA 4.135 4.135 4.182 -0.047 RESID 471 (V): CA 60.424 60.424 61.426 -1.002 RESID 471 (V): CB 34.725 34.725 35.404 -0.679 RESID 471 (V): H 8.869 8.869 8.816 0.053 RESID 472 (E): N 126.220 126.220 125.843 0.377 RESID 472 (E): HA 5.096 5.096 4.683 0.413 RESID 472 (E): CA 54.644 54.644 54.916 -0.272 RESID 472 (E): CB 32.890 32.890 31.918 0.972 RESID 472 (E): H 8.601 8.601 8.389 0.212 RESID 473 (F): N 125.641 125.641 123.783 1.858 RESID 473 (F): HA 4.747 4.747 4.677 0.070 RESID 473 (F): CA 57.513 57.513 56.467 1.046 RESID 473 (F): CB 41.975 41.975 39.972 2.003 RESID 473 (F): H 9.275 9.275 8.959 0.316 RESID 474 (E): N 120.663 120.663 125.246 -4.583 RESID 474 (E): HA 5.369 5.369 4.538 0.831 RESID 474 (E): CA 54.976 54.976 55.724 -0.748 RESID 474 (E): CB 32.849 32.849 30.821 2.028 RESID 474 (E): H 8.452 8.452 8.843 -0.391 RESID 475 (C): N 121.477 121.477 124.090 -2.613 RESID 475 (C): HA 4.818 4.818 5.036 -0.218 RESID 475 (C): CA 56.706 56.706 57.133 -0.427 RESID 475 (C): CB 30.937 30.937 30.703 0.234 RESID 475 (C): H 9.015 9.015 9.120 -0.105 RESID 476 (E): N 123.383 123.383 127.525 -4.142 RESID 476 (E): HA 5.522 5.522 4.783 0.739 RESID 476 (E): CA 55.076 55.076 54.131 0.945 RESID 476 (E): CB 33.796 33.796 33.228 0.568 RESID 476 (E): H 8.574 8.574 8.514 0.060 RESID 477 (V): N 116.481 116.481 117.021 -0.540 RESID 477 (V): HA 5.430 5.430 4.987 0.443 RESID 477 (V): CA 58.827 58.827 59.183 -0.356 RESID 477 (V): CB 34.087 34.087 34.446 -0.358 RESID 477 (V): H 8.739 8.739 8.201 0.538 RESID 478 (S): N 111.234 111.234 115.749 -4.515 RESID 478 (S): HA 4.072 4.072 4.370 -0.298 RESID 478 (S): CA 60.984 60.984 59.586 1.398 RESID 478 (S): CB 63.568 63.568 63.717 -0.149 RESID 478 (S): H 8.779 8.779 8.196 0.583 RESID 479 (E): N 116.983 116.983 120.946 -3.963 RESID 479 (E): HA 4.872 4.872 4.498 0.374 RESID 479 (E): CA 54.615 54.615 55.334 -0.719 RESID 479 (E): CB 33.654 33.654 31.944 1.710 RESID 479 (E): H 6.800 6.800 7.953 -1.153 RESID 480 (E): N 124.422 124.422 125.893 -1.471 RESID 480 (E): HA 4.405 4.405 4.383 0.022 RESID 480 (E): CA 57.861 57.861 56.457 1.404 RESID 480 (E): CB 29.787 29.787 29.593 0.195 RESID 480 (E): H 9.243 9.243 8.727 0.516 RESID 481 (G): CA 45.916 45.916 44.752 1.164 RESID 482 (A): N 121.277 121.277 123.220 -1.943 RESID 482 (A): HA 4.513 4.513 4.364 0.149 RESID 482 (A): CA 52.243 52.243 52.012 0.231 RESID 482 (A): CB 20.653 20.653 19.445 1.208 RESID 482 (A): H 7.449 7.449 7.551 -0.102 RESID 483 (Q): N 121.318 121.318 124.800 -3.482 RESID 483 (Q): HA 4.481 4.481 4.324 0.157 RESID 483 (Q): CA 55.471 55.471 55.639 -0.168 RESID 483 (Q): CB 28.077 28.077 30.075 -1.998 RESID 483 (Q): H 8.541 8.541 8.649 -0.108 RESID 484 (V): N 118.395 118.395 117.495 0.900 RESID 484 (V): HA 4.919 4.919 4.564 0.355 RESID 484 (V): CA 58.491 58.491 59.249 -0.758 RESID 484 (V): CB 34.518 34.518 34.198 0.320 RESID 484 (V): H 8.283 8.283 7.906 0.377 RESID 485 (K): N 119.957 119.957 123.325 -3.368 RESID 485 (K): HA 4.594 4.594 4.602 -0.008 RESID 485 (K): CA 55.038 55.038 54.703 0.334 RESID 485 (K): CB 36.678 36.678 35.886 0.792 RESID 485 (K): H 8.039 8.039 8.273 -0.234 RESID 486 (W): N 123.677 123.677 125.499 -1.822 RESID 486 (W): HA 5.608 5.608 4.710 0.898 RESID 486 (W): CA 55.766 55.766 56.578 -0.812 RESID 486 (W): CB 32.033 32.033 30.600 1.433 RESID 486 (W): H 8.767 8.767 8.675 0.092 RESID 487 (L): N 121.292 121.292 125.686 -4.394 RESID 487 (L): HA 5.199 5.199 4.870 0.329 RESID 487 (L): CA 53.645 53.645 53.795 -0.150 RESID 487 (L): CB 46.241 46.241 45.726 0.515 RESID 487 (L): H 9.599 9.599 9.389 0.210 RESID 488 (K): N 119.097 119.097 128.059 -8.962 RESID 488 (K): HA 4.448 4.448 4.415 0.033 RESID 488 (K): CA 55.221 55.221 54.362 0.859 RESID 488 (K): CB 35.636 35.636 32.761 2.875 RESID 488 (K): H 8.702 8.702 8.999 -0.297 RESID 489 (D): N 130.255 130.255 127.955 2.300 RESID 489 (D): HA 4.377 4.377 4.256 0.121 RESID 489 (D): CA 55.843 55.843 55.568 0.275 RESID 489 (D): CB 40.211 40.211 40.154 0.057 RESID 489 (D): H 9.895 9.895 9.039 0.856 RESID 490 (G): N 101.682 101.682 103.111 -1.429 RESID 490 (G): CA 45.394 45.394 45.037 0.357 RESID 490 (G): H 8.673 8.673 8.473 0.200 RESID 491 (V): N 123.371 123.371 123.170 0.201 RESID 491 (V): HA 4.197 4.197 4.095 0.102 RESID 491 (V): CA 61.597 61.597 61.921 -0.324 RESID 491 (V): CB 33.598 33.598 32.768 0.830 RESID 491 (V): H 7.954 7.954 7.907 0.047 RESID 492 (E): N 127.934 127.934 127.335 0.599 RESID 492 (E): HA 4.410 4.410 4.501 -0.091 RESID 492 (E): CA 57.649 57.649 55.036 2.612 RESID 492 (E): CB 29.242 29.242 30.379 -1.137 RESID 492 (E): H 8.781 8.781 8.674 0.107 RESID 493 (L): N 127.787 127.787 125.804 1.983 RESID 493 (L): HA 4.591 4.591 4.686 -0.095 RESID 493 (L): CA 54.628 54.628 54.915 -0.287 RESID 493 (L): CB 41.823 41.823 41.857 -0.034 RESID 493 (L): H 8.934 8.934 7.966 0.968 RESID 494 (T): N 114.564 114.564 115.496 -0.932 RESID 494 (T): HA 4.238 4.238 4.441 -0.203 RESID 494 (T): CA 61.209 61.209 61.421 -0.212 RESID 494 (T): CB 70.420 70.420 69.733 0.688 RESID 494 (T): H 8.338 8.338 8.307 0.031 RESID 495 (R): N 121.286 121.286 121.052 0.234 RESID 495 (R): HA 4.421 4.421 4.586 -0.165 RESID 495 (R): CA 56.805 56.805 56.821 -0.016 RESID 495 (R): CB 30.014 30.014 29.941 0.073 RESID 495 (R): H 8.580 8.580 8.690 -0.110 RESID 496 (E): N 120.070 120.070 118.540 1.530 RESID 496 (E): HA 4.341 4.341 4.384 -0.043 RESID 496 (E): CA 57.093 57.093 55.441 1.652 RESID 496 (E): CB 29.927 29.927 28.650 1.277 RESID 496 (E): H 8.304 8.304 8.060 0.244 RESID 497 (E): N 120.611 120.611 120.716 -0.105 RESID 497 (E): HA 4.390 4.390 4.400 -0.010 RESID 497 (E): CA 56.781 56.781 56.146 0.635 RESID 497 (E): CB 29.722 29.722 30.231 -0.509 RESID 497 (E): H 8.181 8.181 8.083 0.098 RESID 498 (T): N 113.761 113.761 115.945 -2.184 RESID 498 (T): HA 4.519 4.519 4.109 0.410 RESID 498 (T): CA 61.768 61.768 60.939 0.829 RESID 498 (T): CB 69.893 69.893 69.405 0.488 RESID 498 (T): H 8.077 8.077 8.106 -0.029 RESID 499 (F): N 119.315 119.315 119.110 0.205 RESID 499 (F): HA 4.571 4.571 4.538 0.033 RESID 499 (F): CA 58.469 58.469 57.853 0.616 RESID 499 (F): CB 38.648 38.648 38.393 0.255 RESID 499 (F): H 8.089 8.089 8.571 -0.482 RESID 500 (K): N 120.851 120.851 120.840 0.011 RESID 500 (K): HA 4.146 4.146 4.162 -0.016 RESID 500 (K): CA 57.814 57.814 58.437 -0.623 RESID 500 (K): CB 33.603 33.603 33.010 0.593 RESID 500 (K): H 8.100 8.100 8.125 -0.025 RESID 501 (Y): N 114.551 114.551 113.182 1.369 RESID 501 (Y): HA 4.782 4.782 5.262 -0.480 RESID 501 (Y): CA 55.002 55.002 55.675 -0.673 RESID 501 (Y): CB 41.643 41.643 41.046 0.597 RESID 501 (Y): H 7.259 7.259 7.535 -0.276 RESID 502 (W): N 119.304 119.304 120.811 -1.507 RESID 502 (W): HA 5.351 5.351 4.915 0.436 RESID 502 (W): CA 55.377 55.377 56.202 -0.825 RESID 502 (W): CB 30.599 30.599 31.702 -1.103 RESID 502 (W): H 8.399 8.399 8.962 -0.563 RESID 503 (F): N 119.216 119.216 116.507 2.709 RESID 503 (F): HA 5.382 5.382 5.461 -0.079 RESID 503 (F): CA 54.961 54.961 55.399 -0.438 RESID 503 (F): CB 41.607 41.607 42.464 -0.857 RESID 503 (F): H 8.840 8.840 7.839 1.001 RESID 504 (K): N 120.145 120.145 118.673 1.472 RESID 504 (K): HA 4.887 4.887 4.900 -0.013 RESID 504 (K): CA 55.586 55.586 54.980 0.606 RESID 504 (K): CB 36.415 36.415 36.320 0.095 RESID 504 (K): H 8.870 8.870 9.363 -0.493 RESID 505 (K): N 126.170 126.170 125.072 1.098 RESID 505 (K): HA 4.901 4.901 4.622 0.279 RESID 505 (K): CA 55.352 55.352 55.697 -0.345 RESID 505 (K): CB 34.907 34.907 34.297 0.610 RESID 505 (K): H 8.838 8.838 8.686 0.152 RESID 506 (D): N 125.883 125.883 129.187 -3.304 RESID 506 (D): HA 4.839 4.839 4.856 -0.017 RESID 506 (D): CA 52.564 52.564 53.454 -0.890 RESID 506 (D): CB 41.961 41.961 40.961 1.000 RESID 506 (D): H 8.947 8.947 8.838 0.109 RESID 507 (G): N 114.432 114.432 112.610 1.822 RESID 507 (G): CA 47.615 47.615 46.775 0.841 RESID 507 (G): H 9.004 9.004 8.415 0.589 RESID 508 (Q): N 128.557 128.557 124.447 4.110 RESID 508 (Q): HA 4.119 4.119 4.338 -0.219 RESID 508 (Q): CA 57.237 57.237 55.887 1.350 RESID 508 (Q): CB 29.867 29.867 29.505 0.362 RESID 508 (Q): H 9.448 9.448 8.463 0.985 RESID 509 (R): N 120.332 120.332 120.524 -0.192 RESID 509 (R): HA 4.986 4.986 4.743 0.243 RESID 509 (R): CA 56.146 56.146 55.431 0.715 RESID 509 (R): CB 32.012 32.012 32.392 -0.381 RESID 509 (R): H 8.215 8.215 7.811 0.405 RESID 510 (H): N 122.773 122.773 122.576 0.197 RESID 510 (H): HA 5.136 5.136 5.522 -0.386 RESID 510 (H): CA 56.449 56.449 55.060 1.389 RESID 510 (H): CB 35.290 35.290 32.951 2.339 RESID 510 (H): H 8.786 8.786 9.163 -0.377 RESID 511 (H): N 119.128 119.128 122.585 -3.457 RESID 511 (H): HA 6.075 6.075 5.613 0.462 RESID 511 (H): CA 53.818 53.818 54.307 -0.489 RESID 511 (H): CB 33.422 33.422 32.530 0.892 RESID 511 (H): H 9.269 9.269 9.520 -0.251 RESID 512 (L): N 125.504 125.504 127.082 -1.578 RESID 512 (L): HA 4.384 4.384 4.697 -0.313 RESID 512 (L): CA 54.196 54.196 53.438 0.758 RESID 512 (L): CB 42.275 42.275 42.607 -0.332 RESID 512 (L): H 8.345 8.345 9.050 -0.705 RESID 513 (I): N 127.867 127.867 128.679 -0.812 RESID 513 (I): HA 4.907 4.907 4.159 0.748 RESID 513 (I): CA 59.524 59.524 60.505 -0.981 RESID 513 (I): CB 40.044 40.044 37.349 2.695 RESID 513 (I): H 8.776 8.776 8.702 0.074 RESID 514 (I): N 125.882 125.882 128.452 -2.570 RESID 514 (I): HA 4.354 4.354 4.025 0.329 RESID 514 (I): CA 60.058 60.058 62.035 -1.977 RESID 514 (I): CB 39.802 39.802 36.998 2.804 RESID 514 (I): H 8.777 8.777 8.842 -0.065 RESID 515 (N): N 124.270 124.270 126.646 -2.376 RESID 515 (N): HA 4.277 4.277 4.596 -0.319 RESID 515 (N): CA 57.166 57.166 55.430 1.736 RESID 515 (N): CB 38.944 38.944 39.568 -0.624 RESID 515 (N): H 8.068 8.068 9.089 -1.021 RESID 516 (E): N 117.624 117.624 119.071 -1.447 RESID 516 (E): HA 3.841 3.841 4.592 -0.751 RESID 516 (E): CA 55.032 55.032 55.205 -0.172 RESID 516 (E): CB 31.030 31.030 31.300 -0.270 RESID 516 (E): H 8.320 8.320 7.793 0.527 RESID 517 (A): N 125.884 125.884 129.752 -3.868 RESID 517 (A): HA 4.186 4.186 4.308 -0.122 RESID 517 (A): CA 53.726 53.726 53.026 0.700 RESID 517 (A): CB 18.902 18.902 19.794 -0.892 RESID 517 (A): H 8.735 8.735 9.020 -0.285 RESID 518 (M): N 123.090 123.090 121.366 1.724 RESID 518 (M): HA 4.888 4.888 4.720 0.168 RESID 518 (M): CA 53.006 53.006 53.212 -0.206 RESID 518 (M): CB 36.535 36.535 35.609 0.926 RESID 518 (M): H 9.831 9.831 8.315 1.516 RESID 519 (L): N 123.171 123.171 122.259 0.912 RESID 519 (L): HA 3.846 3.846 4.192 -0.346 RESID 519 (L): CA 59.407 59.407 58.340 1.067 RESID 519 (L): CB 40.967 40.967 40.645 0.322 RESID 519 (L): H 9.108 9.108 8.485 0.623 RESID 520 (E): N 115.409 115.409 118.960 -3.551 RESID 520 (E): HA 4.257 4.257 4.103 0.154 RESID 520 (E): CA 58.537 58.537 59.036 -0.499 RESID 520 (E): CB 28.123 28.123 28.583 -0.460 RESID 520 (E): H 9.118 9.118 8.677 0.441 RESID 521 (D): N 117.154 117.154 119.441 -2.287 RESID 521 (D): HA 4.692 4.692 4.510 0.182 RESID 521 (D): CA 56.134 56.134 55.383 0.751 RESID 521 (D): CB 41.053 41.053 40.626 0.427 RESID 521 (D): H 8.114 8.114 8.291 -0.177 RESID 522 (A): N 123.368 123.368 120.735 2.633 RESID 522 (A): HA 4.159 4.159 4.357 -0.198 RESID 522 (A): CA 53.689 53.689 52.480 1.209 RESID 522 (A): CB 19.915 19.915 18.898 1.017 RESID 522 (A): H 7.572 7.572 7.283 0.289 RESID 523 (G): N 107.946 107.946 105.701 2.245 RESID 523 (G): CA 45.093 45.093 43.993 1.100 RESID 523 (G): H 8.509 8.509 7.317 1.192 RESID 524 (H): N 119.840 119.840 118.438 1.402 RESID 524 (H): HA 5.290 5.290 4.455 0.835 RESID 524 (H): CA 56.034 56.034 56.515 -0.481 RESID 524 (H): CB 30.145 30.145 30.988 -0.843 RESID 524 (H): H 9.142 9.142 8.520 0.622 RESID 525 (Y): N 127.518 127.518 121.055 6.463 RESID 525 (Y): HA 5.218 5.218 4.958 0.260 RESID 525 (Y): CA 57.358 57.358 57.201 0.157 RESID 525 (Y): CB 40.926 40.926 41.493 -0.568 RESID 525 (Y): H 9.590 9.590 8.605 0.985 RESID 526 (A): N 121.840 121.840 125.374 -3.534 RESID 526 (A): HA 5.608 5.608 5.420 0.188 RESID 526 (A): CA 49.627 49.627 50.520 -0.893 RESID 526 (A): CB 24.176 24.176 22.853 1.323 RESID 526 (A): H 9.116 9.116 9.264 -0.148 RESID 527 (L): N 121.819 121.819 123.721 -1.902 RESID 527 (L): HA 4.564 4.564 5.491 -0.927 RESID 527 (L): CA 53.112 53.112 52.819 0.293 RESID 527 (L): CB 42.995 42.995 45.523 -2.528 RESID 527 (L): H 8.177 8.177 9.028 -0.851 RESID 528 (C): N 122.918 122.918 126.494 -3.576 RESID 528 (C): HA 4.995 4.995 5.017 -0.022 RESID 528 (C): CA 57.302 57.302 56.052 1.250 RESID 528 (C): CB 29.928 29.928 30.256 -0.328 RESID 528 (C): H 8.991 8.991 8.751 0.240 RESID 529 (T): N 116.311 116.311 118.456 -2.145 RESID 529 (T): HA 4.717 4.717 5.093 -0.376 RESID 529 (T): CA 59.605 59.605 59.637 -0.032 RESID 529 (T): CB 71.228 71.228 70.929 0.299 RESID 529 (T): H 8.688 8.688 8.661 0.027 RESID 530 (S): N 115.043 115.043 114.830 0.213 RESID 530 (S): HA 4.284 4.284 4.377 -0.093 RESID 530 (S): CA 59.975 59.975 60.294 -0.319 RESID 530 (S): CB 62.698 62.698 63.123 -0.425 RESID 530 (S): H 9.371 9.371 8.595 0.776 RESID 531 (G): N 108.631 108.631 109.568 -0.937 RESID 531 (G): CA 45.295 45.295 44.698 0.597 RESID 531 (G): H 8.173 8.173 7.457 0.716 RESID 532 (G): N 109.029 109.029 107.999 1.030 RESID 532 (G): CA 45.389 45.389 44.199 1.190 RESID 532 (G): H 7.540 7.540 7.753 -0.213 RESID 533 (Q): N 116.724 116.724 116.548 0.176 RESID 533 (Q): HA 5.357 5.357 5.092 0.265 RESID 533 (Q): CA 54.682 54.682 54.381 0.301 RESID 533 (Q): CB 32.353 32.353 32.631 -0.278 RESID 533 (Q): H 8.309 8.309 8.265 0.044 RESID 534 (A): N 126.868 126.868 124.526 2.342 RESID 534 (A): HA 4.870 4.870 4.804 0.066 RESID 534 (A): CA 50.764 50.764 51.072 -0.308 RESID 534 (A): CB 22.046 22.046 21.099 0.947 RESID 534 (A): H 8.876 8.876 9.079 -0.203 RESID 535 (L): N 122.735 122.735 125.341 -2.606 RESID 535 (L): HA 5.401 5.401 5.273 0.128 RESID 535 (L): CA 54.530 54.530 53.649 0.881 RESID 535 (L): CB 46.423 46.423 44.923 1.500 RESID 535 (L): H 8.445 8.445 8.603 -0.158 RESID 536 (A): N 125.503 125.503 128.712 -3.209 RESID 536 (A): HA 4.758 4.758 4.861 -0.103 RESID 536 (A): CA 51.975 51.975 51.614 0.361 RESID 536 (A): CB 24.534 24.534 22.314 2.220 RESID 536 (A): H 9.375 9.375 8.990 0.385 RESID 537 (E): N 121.939 121.939 122.098 -0.159 RESID 537 (E): HA 4.942 4.942 4.375 0.567 RESID 537 (E): CA 55.059 55.059 55.168 -0.109 RESID 537 (E): CB 31.991 31.991 30.307 1.684 RESID 537 (E): H 9.320 9.320 8.385 0.935 RESID 538 (L): N 125.030 125.030 127.352 -2.322 RESID 538 (L): HA 5.372 5.372 4.667 0.705 RESID 538 (L): CA 53.663 53.663 54.156 -0.493 RESID 538 (L): CB 45.180 45.180 43.242 1.938 RESID 538 (L): H 9.306 9.306 8.678 0.628 RESID 539 (I): N 130.825 130.825 128.459 2.366 RESID 539 (I): HA 4.304 4.304 4.275 0.029 RESID 539 (I): CA 61.221 61.221 61.132 0.089 RESID 539 (I): CB 39.938 39.938 38.469 1.469 RESID 539 (I): H 8.908 8.908 8.481 0.427 RESID 540 (V): N 125.447 125.447 128.433 -2.986 RESID 540 (V): HA 4.806 4.806 4.654 0.152 RESID 540 (V): CA 60.340 60.340 61.193 -0.853 RESID 540 (V): CB 33.794 33.794 32.382 1.412 RESID 540 (V): H 7.890 7.890 8.553 -0.663 RESID 541 (Q): N 126.060 126.060 127.541 -1.481 RESID 541 (Q): HA 4.652 4.652 4.560 0.092 RESID 541 (Q): CA 54.441 54.441 53.749 0.692 RESID 541 (Q): CB 30.994 30.994 30.621 0.373 RESID 541 (Q): H 9.089 9.089 8.839 0.250 RESID 542 (E): N 122.213 122.213 123.896 -1.683 RESID 542 (E): HA 4.340 4.340 4.225 0.115 RESID 542 (E): CA 57.168 57.168 55.355 1.813 RESID 542 (E): CB 32.061 32.061 31.033 1.028 RESID 542 (E): H 8.763 8.763 8.688 0.075 N HA C CA CB H RESID 452 (M): -2.527 ----- ----- ----- -2.470 -0.083 RESID 453 (P): ----- -0.313 ----- 0.875 -0.458 ----- RESID 454 (V): 1.870 -0.140 ----- 0.112 0.771 -0.411 RESID 455 (L): 0.522 -0.086 ----- -0.994 0.514 0.068 RESID 456 (I): -0.550 -0.216 ----- 1.375 -0.504 0.185 RESID 457 (T): 0.219 -0.063 ----- 0.624 -1.883 0.073 RESID 458 (R): -0.289 0.025 ----- 1.101 0.444 -0.079 RESID 459 (P): ----- -0.139 ----- 0.235 -0.041 ----- RESID 460 (L): -4.267 0.067 ----- 1.314 2.473 -2.089 RESID 461 (E): 0.086 0.568 ----- -2.170 2.918 -0.324 RESID 462 (D): 0.039 0.524 ----- 0.978 -0.275 0.016 RESID 463 (Q): -2.409 0.342 ----- -0.812 3.485 1.050 RESID 464 (L): 3.454 0.506 ----- -0.160 0.810 0.064 RESID 465 (V): -2.035 0.176 ----- -1.160 0.417 -0.194 RESID 466 (M): 2.241 -0.257 ----- -1.099 -1.810 -0.039 RESID 467 (V): -1.639 -0.125 ----- 0.298 0.394 -0.449 RESID 468 (G): 0.820 ----- ----- 0.204 ----- 0.906 RESID 469 (Q): 1.474 -0.123 ----- 1.902 -1.198 0.620 RESID 470 (R): -0.180 -0.478 ----- -0.418 0.754 -0.372 RESID 471 (V): 0.364 -0.047 ----- -1.002 -0.679 0.053 RESID 472 (E): 0.377 0.413 ----- -0.272 0.972 0.212 RESID 473 (F): 1.858 0.070 ----- 1.046 2.003 0.316 RESID 474 (E): -4.583 0.831 ----- -0.748 2.028 -0.391 RESID 475 (C): -2.613 -0.218 ----- -0.427 0.234 -0.105 RESID 476 (E): -4.142 0.739 ----- 0.945 0.568 0.060 RESID 477 (V): -0.540 0.443 ----- -0.356 -0.358 0.538 RESID 478 (S): -4.515 -0.298 ----- 1.398 -0.149 0.583 RESID 479 (E): -3.963 0.374 ----- -0.719 1.710 -1.153 RESID 480 (E): -1.471 0.022 ----- 1.404 0.195 0.516 RESID 481 (G): ----- ----- ----- 1.164 ----- ----- RESID 482 (A): -1.943 0.149 ----- 0.231 1.208 -0.102 RESID 483 (Q): -3.482 0.157 ----- -0.168 -1.998 -0.108 RESID 484 (V): 0.900 0.355 ----- -0.758 0.320 0.377 RESID 485 (K): -3.368 -0.008 ----- 0.334 0.792 -0.234 RESID 486 (W): -1.822 0.898 ----- -0.812 1.433 0.092 RESID 487 (L): -4.394 0.329 ----- -0.150 0.515 0.210 RESID 488 (K): -8.962 0.033 ----- 0.859 2.875 -0.297 RESID 489 (D): 2.300 0.121 ----- 0.275 0.057 0.856 RESID 490 (G): -1.429 ----- ----- 0.357 ----- 0.200 RESID 491 (V): 0.201 0.102 ----- -0.324 0.830 0.047 RESID 492 (E): 0.599 -0.091 ----- 2.612 -1.137 0.107 RESID 493 (L): 1.983 -0.095 ----- -0.287 -0.034 0.968 RESID 494 (T): -0.932 -0.203 ----- -0.212 0.688 0.031 RESID 495 (R): 0.234 -0.165 ----- -0.016 0.073 -0.110 RESID 496 (E): 1.530 -0.043 ----- 1.652 1.277 0.244 RESID 497 (E): -0.105 -0.010 ----- 0.635 -0.509 0.098 RESID 498 (T): -2.184 0.410 ----- 0.829 0.488 -0.029 RESID 499 (F): 0.205 0.033 ----- 0.616 0.255 -0.482 RESID 500 (K): 0.011 -0.016 ----- -0.623 0.593 -0.025 RESID 501 (Y): 1.369 -0.480 ----- -0.673 0.597 -0.276 RESID 502 (W): -1.507 0.436 ----- -0.825 -1.103 -0.563 RESID 503 (F): 2.709 -0.079 ----- -0.438 -0.857 1.001 RESID 504 (K): 1.472 -0.013 ----- 0.606 0.095 -0.493 RESID 505 (K): 1.098 0.279 ----- -0.345 0.610 0.152 RESID 506 (D): -3.304 -0.017 ----- -0.890 1.000 0.109 RESID 507 (G): 1.822 ----- ----- 0.841 ----- 0.589 RESID 508 (Q): 4.110 -0.219 ----- 1.350 0.362 0.985 RESID 509 (R): -0.192 0.243 ----- 0.715 -0.381 0.405 RESID 510 (H): 0.197 -0.386 ----- 1.389 2.339 -0.377 RESID 511 (H): -3.457 0.462 ----- -0.489 0.892 -0.251 RESID 512 (L): -1.578 -0.313 ----- 0.758 -0.332 -0.705 RESID 513 (I): -0.812 0.748 ----- -0.981 2.695 0.074 RESID 514 (I): -2.570 0.329 ----- -1.977 2.804 -0.065 RESID 515 (N): -2.376 -0.319 ----- 1.736 -0.624 -1.021 RESID 516 (E): -1.447 -0.751 ----- -0.172 -0.270 0.527 RESID 517 (A): -3.868 -0.122 ----- 0.700 -0.892 -0.285 RESID 518 (M): 1.724 0.168 ----- -0.206 0.926 1.516 RESID 519 (L): 0.912 -0.346 ----- 1.067 0.322 0.623 RESID 520 (E): -3.551 0.154 ----- -0.499 -0.460 0.441 RESID 521 (D): -2.287 0.182 ----- 0.751 0.427 -0.177 RESID 522 (A): 2.633 -0.198 ----- 1.209 1.017 0.289 RESID 523 (G): 2.245 ----- ----- 1.100 ----- 1.192 RESID 524 (H): 1.402 0.835 ----- -0.481 -0.843 0.622 RESID 525 (Y): 6.463 0.260 ----- 0.157 -0.568 0.985 RESID 526 (A): -3.534 0.188 ----- -0.893 1.323 -0.148 RESID 527 (L): -1.902 -0.927 ----- 0.293 -2.528 -0.851 RESID 528 (C): -3.576 -0.022 ----- 1.250 -0.328 0.240 RESID 529 (T): -2.145 -0.376 ----- -0.032 0.299 0.027 RESID 530 (S): 0.213 -0.093 ----- -0.319 -0.425 0.776 RESID 531 (G): -0.937 ----- ----- 0.597 ----- 0.716 RESID 532 (G): 1.030 ----- ----- 1.190 ----- -0.213 RESID 533 (Q): 0.176 0.265 ----- 0.301 -0.278 0.044 RESID 534 (A): 2.342 0.066 ----- -0.308 0.947 -0.203 RESID 535 (L): -2.606 0.128 ----- 0.881 1.500 -0.158 RESID 536 (A): -3.209 -0.103 ----- 0.361 2.220 0.385 RESID 537 (E): -0.159 0.567 ----- -0.109 1.684 0.935 RESID 538 (L): -2.322 0.705 ----- -0.493 1.938 0.628 RESID 539 (I): 2.366 0.029 ----- 0.089 1.469 0.427 RESID 540 (V): -2.986 0.152 ----- -0.853 1.412 -0.663 RESID 541 (Q): -1.481 0.092 ----- 0.692 0.373 0.250 RESID 542 (E): -1.683 0.115 ----- 1.813 1.028 0.075 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 88 Average Difference: 0.708 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 98 Average Difference: -0.095 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 91 Average Difference: -0.202 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 85 Average Difference: -0.448 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 88 Average Difference: -0.102 +/- 0.553 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.430 0.236 RESID 451 (H): CA 56.039 56.039 57.037 -0.998 RESID 451 (H): CB 30.388 30.388 28.049 2.339 RESID 452 (M): N 123.092 123.092 118.130 4.962 RESID 452 (M): CB 32.012 32.012 33.036 -1.024 RESID 452 (M): H 8.328 8.328 7.659 0.669 RESID 453 (P): HA 4.316 4.316 4.327 -0.011 RESID 453 (P): CA 62.807 62.807 62.857 -0.050 RESID 453 (P): CB 32.230 32.230 31.916 0.313 RESID 454 (V): N 122.113 122.113 120.846 1.267 RESID 454 (V): HA 3.762 3.762 3.906 -0.144 RESID 454 (V): CA 63.093 63.093 63.172 -0.079 RESID 454 (V): CB 32.192 32.192 31.846 0.346 RESID 454 (V): H 7.806 7.806 8.353 -0.547 RESID 455 (L): N 129.322 129.322 128.654 0.668 RESID 455 (L): HA 4.459 4.459 4.357 0.102 RESID 455 (L): CA 53.133 53.133 55.259 -2.126 RESID 455 (L): CB 43.699 43.699 42.791 0.908 RESID 455 (L): H 8.586 8.586 8.332 0.254 RESID 456 (I): N 120.924 120.924 123.195 -2.271 RESID 456 (I): HA 4.259 4.259 4.375 -0.116 RESID 456 (I): CA 60.937 60.937 59.944 0.993 RESID 456 (I): CB 36.860 36.860 36.623 0.237 RESID 456 (I): H 8.519 8.519 8.423 0.096 RESID 457 (T): N 120.896 120.896 122.423 -1.527 RESID 457 (T): HA 4.297 4.297 4.281 0.016 RESID 457 (T): CA 62.783 62.783 63.107 -0.324 RESID 457 (T): CB 67.927 67.927 69.766 -1.839 RESID 457 (T): H 8.671 8.671 8.276 0.395 RESID 458 (R): N 122.706 122.706 122.093 0.613 RESID 458 (R): HA 4.931 4.931 4.926 0.005 RESID 458 (R): CA 53.816 53.816 52.683 1.133 RESID 458 (R): CB 32.443 32.443 31.537 0.906 RESID 458 (R): H 7.576 7.576 7.575 0.001 RESID 459 (P): HA 4.315 4.315 4.475 -0.160 RESID 459 (P): CA 62.763 62.763 62.231 0.532 RESID 459 (P): CB 32.644 32.644 32.587 0.056 RESID 460 (L): N 115.406 115.406 120.079 -4.673 RESID 460 (L): HA 4.575 4.575 4.289 0.286 RESID 460 (L): CA 55.114 55.114 53.633 1.481 RESID 460 (L): CB 45.383 45.383 42.045 3.338 RESID 460 (L): H 6.134 6.134 8.109 -1.975 RESID 461 (E): N 120.629 120.629 119.839 0.790 RESID 461 (E): HA 4.826 4.826 4.216 0.610 RESID 461 (E): CA 54.846 54.846 56.703 -1.857 RESID 461 (E): CB 32.513 32.513 29.637 2.876 RESID 461 (E): H 8.409 8.409 8.264 0.145 RESID 462 (D): N 122.487 122.487 122.368 0.119 RESID 462 (D): HA 5.043 5.043 4.453 0.590 RESID 462 (D): CA 55.551 55.551 54.481 1.069 RESID 462 (D): CB 41.180 41.180 41.151 0.028 RESID 462 (D): H 8.603 8.603 8.515 0.088 RESID 463 (Q): N 117.119 117.119 119.506 -2.387 RESID 463 (Q): HA 4.687 4.687 4.347 0.340 RESID 463 (Q): CA 54.383 54.383 55.193 -0.810 RESID 463 (Q): CB 33.212 33.212 29.629 3.583 RESID 463 (Q): H 8.785 8.785 7.731 1.054 RESID 464 (L): N 127.523 127.523 123.883 3.640 RESID 464 (L): HA 5.337 5.337 4.528 0.809 RESID 464 (L): CA 54.511 54.511 54.840 -0.329 RESID 464 (L): CB 44.048 44.048 43.171 0.877 RESID 464 (L): H 8.420 8.420 8.311 0.109 RESID 465 (V): N 119.244 119.244 122.430 -3.186 RESID 465 (V): HA 4.796 4.796 4.642 0.154 RESID 465 (V): CA 58.546 58.546 59.827 -1.281 RESID 465 (V): CB 36.136 36.136 35.983 0.153 RESID 465 (V): H 8.730 8.730 8.208 0.522 RESID 466 (M): N 119.234 119.234 117.638 1.596 RESID 466 (M): HA 5.269 5.269 4.899 0.370 RESID 466 (M): CA 52.842 52.842 54.358 -1.516 RESID 466 (M): CB 33.563 33.563 36.047 -2.484 RESID 466 (M): H 8.099 8.099 8.047 0.052 RESID 467 (V): N 119.519 119.519 120.586 -1.067 RESID 467 (V): HA 3.457 3.457 3.788 -0.331 RESID 467 (V): CA 64.434 64.434 64.103 0.330 RESID 467 (V): CB 32.220 32.220 31.753 0.467 RESID 467 (V): H 7.917 7.917 8.324 -0.407 RESID 468 (G): N 115.365 115.365 114.404 0.961 RESID 468 (G): CA 44.814 44.814 44.831 -0.017 RESID 468 (G): H 9.845 9.845 8.035 1.810 RESID 469 (Q): N 120.329 120.329 119.220 1.109 RESID 469 (Q): HA 4.433 4.433 4.529 -0.096 RESID 469 (Q): CA 55.841 55.841 54.166 1.675 RESID 469 (Q): CB 30.198 30.198 30.515 -0.317 RESID 469 (Q): H 7.984 7.984 7.481 0.503 RESID 470 (R): N 122.940 122.940 121.520 1.420 RESID 470 (R): HA 4.603 4.603 4.750 -0.147 RESID 470 (R): CA 55.873 55.873 56.031 -0.158 RESID 470 (R): CB 31.614 31.614 31.186 0.428 RESID 470 (R): H 8.138 8.138 8.527 -0.389 RESID 471 (V): N 127.100 127.100 128.014 -0.914 RESID 471 (V): HA 4.135 4.135 4.264 -0.129 RESID 471 (V): CA 60.424 60.424 60.840 -0.416 RESID 471 (V): CB 34.725 34.725 33.713 1.012 RESID 471 (V): H 8.869 8.869 8.817 0.052 RESID 472 (E): N 126.220 126.220 126.136 0.084 RESID 472 (E): HA 5.096 5.096 4.825 0.271 RESID 472 (E): CA 54.644 54.644 54.670 -0.026 RESID 472 (E): CB 32.890 32.890 32.624 0.266 RESID 472 (E): H 8.601 8.601 8.591 0.010 RESID 473 (F): N 125.641 125.641 123.985 1.656 RESID 473 (F): HA 4.747 4.747 4.875 -0.128 RESID 473 (F): CA 57.513 57.513 55.678 1.835 RESID 473 (F): CB 41.975 41.975 40.510 1.466 RESID 473 (F): H 9.275 9.275 9.128 0.147 RESID 474 (E): N 120.663 120.663 125.096 -4.433 RESID 474 (E): HA 5.369 5.369 4.680 0.689 RESID 474 (E): CA 54.976 54.976 55.250 -0.274 RESID 474 (E): CB 32.849 32.849 32.063 0.786 RESID 474 (E): H 8.452 8.452 8.692 -0.240 RESID 475 (C): N 121.477 121.477 123.839 -2.362 RESID 475 (C): HA 4.818 4.818 5.506 -0.688 RESID 475 (C): CA 56.706 56.706 56.008 0.698 RESID 475 (C): CB 30.937 30.937 31.846 -0.909 RESID 475 (C): H 9.015 9.015 8.590 0.425 RESID 476 (E): N 123.383 123.383 118.381 5.002 RESID 476 (E): HA 5.522 5.522 5.294 0.228 RESID 476 (E): CA 55.076 55.076 55.386 -0.310 RESID 476 (E): CB 33.796 33.796 33.114 0.682 RESID 476 (E): H 8.574 8.574 8.146 0.428 RESID 477 (V): N 116.481 116.481 112.969 3.512 RESID 477 (V): HA 5.430 5.430 4.991 0.439 RESID 477 (V): CA 58.827 58.827 58.837 -0.010 RESID 477 (V): CB 34.087 34.087 34.602 -0.515 RESID 477 (V): H 8.739 8.739 8.165 0.574 RESID 478 (S): N 111.234 111.234 114.833 -3.599 RESID 478 (S): HA 4.072 4.072 4.433 -0.361 RESID 478 (S): CA 60.984 60.984 59.332 1.652 RESID 478 (S): CB 63.568 63.568 63.687 -0.119 RESID 478 (S): H 8.779 8.779 8.437 0.342 RESID 479 (E): N 116.983 116.983 120.276 -3.293 RESID 479 (E): HA 4.872 4.872 4.488 0.384 RESID 479 (E): CA 54.615 54.615 54.561 0.054 RESID 479 (E): CB 33.654 33.654 31.556 2.098 RESID 479 (E): H 6.800 6.800 7.833 -1.033 RESID 480 (E): N 124.422 124.422 127.601 -3.179 RESID 480 (E): HA 4.405 4.405 4.191 0.214 RESID 480 (E): CA 57.861 57.861 57.277 0.584 RESID 480 (E): CB 29.787 29.787 29.950 -0.163 RESID 480 (E): H 9.243 9.243 8.790 0.453 RESID 481 (G): CA 45.916 45.916 45.376 0.540 RESID 482 (A): N 121.277 121.277 121.940 -0.663 RESID 482 (A): HA 4.513 4.513 4.375 0.138 RESID 482 (A): CA 52.243 52.243 51.809 0.434 RESID 482 (A): CB 20.653 20.653 20.018 0.635 RESID 482 (A): H 7.449 7.449 7.533 -0.084 RESID 483 (Q): N 121.318 121.318 122.934 -1.616 RESID 483 (Q): HA 4.481 4.481 4.431 0.050 RESID 483 (Q): CA 55.471 55.471 55.671 -0.200 RESID 483 (Q): CB 28.077 28.077 29.793 -1.716 RESID 483 (Q): H 8.541 8.541 8.632 -0.091 RESID 484 (V): N 118.395 118.395 117.262 1.133 RESID 484 (V): HA 4.919 4.919 4.475 0.444 RESID 484 (V): CA 58.491 58.491 59.400 -0.909 RESID 484 (V): CB 34.518 34.518 33.380 1.138 RESID 484 (V): H 8.283 8.283 7.877 0.406 RESID 485 (K): N 119.957 119.957 123.846 -3.889 RESID 485 (K): HA 4.594 4.594 4.507 0.087 RESID 485 (K): CA 55.038 55.038 54.474 0.564 RESID 485 (K): CB 36.678 36.678 35.474 1.204 RESID 485 (K): H 8.039 8.039 8.670 -0.631 RESID 486 (W): N 123.677 123.677 125.583 -1.906 RESID 486 (W): HA 5.608 5.608 4.964 0.644 RESID 486 (W): CA 55.766 55.766 56.402 -0.636 RESID 486 (W): CB 32.033 32.033 30.656 1.377 RESID 486 (W): H 8.767 8.767 8.589 0.178 RESID 487 (L): N 121.292 121.292 124.833 -3.541 RESID 487 (L): HA 5.199 5.199 4.971 0.228 RESID 487 (L): CA 53.645 53.645 53.611 0.034 RESID 487 (L): CB 46.241 46.241 46.721 -0.480 RESID 487 (L): H 9.599 9.599 9.410 0.189 RESID 488 (K): N 119.097 119.097 124.298 -5.201 RESID 488 (K): HA 4.448 4.448 4.844 -0.396 RESID 488 (K): CA 55.221 55.221 55.372 -0.151 RESID 488 (K): CB 35.636 35.636 34.323 1.313 RESID 488 (K): H 8.702 8.702 9.219 -0.517 RESID 489 (D): N 130.255 130.255 128.274 1.981 RESID 489 (D): HA 4.377 4.377 4.271 0.106 RESID 489 (D): CA 55.843 55.843 55.550 0.293 RESID 489 (D): CB 40.211 40.211 40.078 0.133 RESID 489 (D): H 9.895 9.895 8.928 0.967 RESID 490 (G): N 101.682 101.682 103.634 -1.952 RESID 490 (G): CA 45.394 45.394 44.972 0.422 RESID 490 (G): H 8.673 8.673 8.515 0.158 RESID 491 (V): N 123.371 123.371 123.324 0.047 RESID 491 (V): HA 4.197 4.197 4.147 0.050 RESID 491 (V): CA 61.597 61.597 61.822 -0.225 RESID 491 (V): CB 33.598 33.598 33.134 0.464 RESID 491 (V): H 7.954 7.954 7.805 0.149 RESID 492 (E): N 127.934 127.934 126.682 1.252 RESID 492 (E): HA 4.410 4.410 4.438 -0.028 RESID 492 (E): CA 57.649 57.649 55.918 1.731 RESID 492 (E): CB 29.242 29.242 30.864 -1.622 RESID 492 (E): H 8.781 8.781 8.559 0.222 RESID 493 (L): N 127.787 127.787 128.532 -0.745 RESID 493 (L): HA 4.591 4.591 4.319 0.272 RESID 493 (L): CA 54.628 54.628 55.584 -0.956 RESID 493 (L): CB 41.823 41.823 42.764 -0.941 RESID 493 (L): H 8.934 8.934 8.211 0.723 RESID 494 (T): N 114.564 114.564 115.425 -0.861 RESID 494 (T): HA 4.238 4.238 4.501 -0.263 RESID 494 (T): CA 61.209 61.209 62.267 -1.058 RESID 494 (T): CB 70.420 70.420 69.657 0.763 RESID 494 (T): H 8.338 8.338 8.723 -0.385 RESID 495 (R): N 121.286 121.286 124.046 -2.760 RESID 495 (R): HA 4.421 4.421 4.258 0.163 RESID 495 (R): CA 56.805 56.805 58.220 -1.415 RESID 495 (R): CB 30.014 30.014 29.847 0.167 RESID 495 (R): H 8.580 8.580 8.785 -0.205 RESID 496 (E): N 120.070 120.070 117.676 2.394 RESID 496 (E): HA 4.341 4.341 4.429 -0.088 RESID 496 (E): CA 57.093 57.093 54.536 2.557 RESID 496 (E): CB 29.927 29.927 28.771 1.156 RESID 496 (E): H 8.304 8.304 8.072 0.232 RESID 497 (E): N 120.611 120.611 120.827 -0.216 RESID 497 (E): HA 4.390 4.390 4.179 0.211 RESID 497 (E): CA 56.781 56.781 56.682 0.099 RESID 497 (E): CB 29.722 29.722 30.336 -0.614 RESID 497 (E): H 8.181 8.181 7.554 0.627 RESID 498 (T): N 113.761 113.761 116.603 -2.842 RESID 498 (T): HA 4.519 4.519 4.094 0.425 RESID 498 (T): CA 61.768 61.768 62.974 -1.206 RESID 498 (T): CB 69.893 69.893 69.553 0.340 RESID 498 (T): H 8.077 8.077 8.301 -0.224 RESID 499 (F): N 119.315 119.315 125.354 -6.039 RESID 499 (F): HA 4.571 4.571 4.595 -0.024 RESID 499 (F): CA 58.469 58.469 58.549 -0.080 RESID 499 (F): CB 38.648 38.648 38.253 0.395 RESID 499 (F): H 8.089 8.089 8.590 -0.501 RESID 500 (K): N 120.851 120.851 120.466 0.385 RESID 500 (K): HA 4.146 4.146 4.041 0.105 RESID 500 (K): CA 57.814 57.814 57.990 -0.176 RESID 500 (K): CB 33.603 33.603 33.660 -0.057 RESID 500 (K): H 8.100 8.100 7.826 0.274 RESID 501 (Y): N 114.551 114.551 114.488 0.063 RESID 501 (Y): HA 4.782 4.782 4.817 -0.035 RESID 501 (Y): CA 55.002 55.002 54.593 0.409 RESID 501 (Y): CB 41.643 41.643 40.481 1.162 RESID 501 (Y): H 7.259 7.259 7.232 0.027 RESID 502 (W): N 119.304 119.304 121.551 -2.247 RESID 502 (W): HA 5.351 5.351 5.000 0.351 RESID 502 (W): CA 55.377 55.377 54.531 0.846 RESID 502 (W): CB 30.599 30.599 31.295 -0.696 RESID 502 (W): H 8.399 8.399 8.514 -0.115 RESID 503 (F): N 119.216 119.216 116.628 2.588 RESID 503 (F): HA 5.382 5.382 5.874 -0.492 RESID 503 (F): CA 54.961 54.961 55.363 -0.402 RESID 503 (F): CB 41.607 41.607 42.067 -0.460 RESID 503 (F): H 8.840 8.840 8.077 0.763 RESID 504 (K): N 120.145 120.145 123.418 -3.273 RESID 504 (K): HA 4.887 4.887 4.713 0.174 RESID 504 (K): CA 55.586 55.586 54.284 1.302 RESID 504 (K): CB 36.415 36.415 35.777 0.638 RESID 504 (K): H 8.870 8.870 9.332 -0.462 RESID 505 (K): N 126.170 126.170 127.222 -1.052 RESID 505 (K): HA 4.901 4.901 4.721 0.180 RESID 505 (K): CA 55.352 55.352 55.835 -0.483 RESID 505 (K): CB 34.907 34.907 33.704 1.203 RESID 505 (K): H 8.838 8.838 8.824 0.014 RESID 506 (D): N 125.883 125.883 128.864 -2.981 RESID 506 (D): HA 4.839 4.839 4.910 -0.071 RESID 506 (D): CA 52.564 52.564 53.908 -1.344 RESID 506 (D): CB 41.961 41.961 41.710 0.251 RESID 506 (D): H 8.947 8.947 8.849 0.098 RESID 507 (G): N 114.432 114.432 111.684 2.748 RESID 507 (G): CA 47.615 47.615 46.532 1.083 RESID 507 (G): H 9.004 9.004 8.388 0.616 RESID 508 (Q): N 128.557 128.557 124.175 4.382 RESID 508 (Q): HA 4.119 4.119 4.229 -0.110 RESID 508 (Q): CA 57.237 57.237 56.299 0.938 RESID 508 (Q): CB 29.867 29.867 29.453 0.414 RESID 508 (Q): H 9.448 9.448 8.498 0.950 RESID 509 (R): N 120.332 120.332 120.169 0.163 RESID 509 (R): HA 4.986 4.986 4.684 0.302 RESID 509 (R): CA 56.146 56.146 55.519 0.627 RESID 509 (R): CB 32.012 32.012 32.584 -0.572 RESID 509 (R): H 8.215 8.215 7.484 0.731 RESID 510 (H): N 122.773 122.773 122.161 0.612 RESID 510 (H): HA 5.136 5.136 5.680 -0.544 RESID 510 (H): CA 56.449 56.449 54.926 1.523 RESID 510 (H): CB 35.290 35.290 32.532 2.758 RESID 510 (H): H 8.786 8.786 9.323 -0.537 RESID 511 (H): N 119.128 119.128 124.617 -5.489 RESID 511 (H): HA 6.075 6.075 5.445 0.630 RESID 511 (H): CA 53.818 53.818 55.223 -1.405 RESID 511 (H): CB 33.422 33.422 31.946 1.476 RESID 511 (H): H 9.269 9.269 9.636 -0.367 RESID 512 (L): N 125.504 125.504 128.213 -2.709 RESID 512 (L): HA 4.384 4.384 4.964 -0.580 RESID 512 (L): CA 54.196 54.196 53.730 0.466 RESID 512 (L): CB 42.275 42.275 43.362 -1.087 RESID 512 (L): H 8.345 8.345 9.223 -0.878 RESID 513 (I): N 127.867 127.867 129.159 -1.292 RESID 513 (I): HA 4.907 4.907 4.278 0.629 RESID 513 (I): CA 59.524 59.524 60.500 -0.976 RESID 513 (I): CB 40.044 40.044 38.632 1.412 RESID 513 (I): H 8.776 8.776 9.545 -0.769 RESID 514 (I): N 125.882 125.882 129.301 -3.419 RESID 514 (I): HA 4.354 4.354 4.071 0.283 RESID 514 (I): CA 60.058 60.058 61.257 -1.199 RESID 514 (I): CB 39.802 39.802 37.471 2.331 RESID 514 (I): H 8.777 8.777 8.902 -0.125 RESID 515 (N): N 124.270 124.270 126.140 -1.870 RESID 515 (N): HA 4.277 4.277 4.452 -0.175 RESID 515 (N): CA 57.166 57.166 55.452 1.714 RESID 515 (N): CB 38.944 38.944 38.847 0.097 RESID 515 (N): H 8.068 8.068 8.250 -0.182 RESID 516 (E): N 117.624 117.624 118.358 -0.734 RESID 516 (E): HA 3.841 3.841 4.394 -0.553 RESID 516 (E): CA 55.032 55.032 55.215 -0.183 RESID 516 (E): CB 31.030 31.030 31.256 -0.226 RESID 516 (E): H 8.320 8.320 7.394 0.926 RESID 517 (A): N 125.884 125.884 129.477 -3.593 RESID 517 (A): HA 4.186 4.186 4.192 -0.006 RESID 517 (A): CA 53.726 53.726 53.141 0.585 RESID 517 (A): CB 18.902 18.902 19.506 -0.604 RESID 517 (A): H 8.735 8.735 8.506 0.229 RESID 518 (M): N 123.090 123.090 123.287 -0.197 RESID 518 (M): HA 4.888 4.888 4.741 0.147 RESID 518 (M): CA 53.006 53.006 52.972 0.034 RESID 518 (M): CB 36.535 36.535 35.194 1.341 RESID 518 (M): H 9.831 9.831 9.495 0.336 RESID 519 (L): N 123.171 123.171 123.409 -0.238 RESID 519 (L): HA 3.846 3.846 4.084 -0.238 RESID 519 (L): CA 59.407 59.407 58.337 1.070 RESID 519 (L): CB 40.967 40.967 40.959 0.008 RESID 519 (L): H 9.108 9.108 8.654 0.454 RESID 520 (E): N 115.409 115.409 118.782 -3.373 RESID 520 (E): HA 4.257 4.257 4.057 0.200 RESID 520 (E): CA 58.537 58.537 59.314 -0.777 RESID 520 (E): CB 28.123 28.123 28.739 -0.616 RESID 520 (E): H 9.118 9.118 8.842 0.276 RESID 521 (D): N 117.154 117.154 119.034 -1.880 RESID 521 (D): HA 4.692 4.692 4.681 0.011 RESID 521 (D): CA 56.134 56.134 56.307 -0.173 RESID 521 (D): CB 41.053 41.053 40.617 0.436 RESID 521 (D): H 8.114 8.114 7.851 0.263 RESID 522 (A): N 123.368 123.368 120.851 2.517 RESID 522 (A): HA 4.159 4.159 4.308 -0.149 RESID 522 (A): CA 53.689 53.689 53.090 0.598 RESID 522 (A): CB 19.915 19.915 19.256 0.659 RESID 522 (A): H 7.572 7.572 7.330 0.242 RESID 523 (G): N 107.946 107.946 106.162 1.784 RESID 523 (G): CA 45.093 45.093 44.924 0.169 RESID 523 (G): H 8.509 8.509 7.553 0.956 RESID 524 (H): N 119.840 119.840 121.331 -1.491 RESID 524 (H): HA 5.290 5.290 4.328 0.962 RESID 524 (H): CA 56.034 56.034 54.868 1.166 RESID 524 (H): CB 30.145 30.145 29.619 0.526 RESID 524 (H): H 9.142 9.142 7.914 1.228 RESID 525 (Y): N 127.518 127.518 122.438 5.080 RESID 525 (Y): HA 5.218 5.218 5.011 0.207 RESID 525 (Y): CA 57.358 57.358 57.844 -0.486 RESID 525 (Y): CB 40.926 40.926 40.340 0.586 RESID 525 (Y): H 9.590 9.590 8.533 1.057 RESID 526 (A): N 121.840 121.840 122.197 -0.357 RESID 526 (A): HA 5.608 5.608 5.045 0.563 RESID 526 (A): CA 49.627 49.627 50.383 -0.756 RESID 526 (A): CB 24.176 24.176 22.817 1.359 RESID 526 (A): H 9.116 9.116 9.464 -0.348 RESID 527 (L): N 121.819 121.819 123.890 -2.071 RESID 527 (L): HA 4.564 4.564 4.663 -0.099 RESID 527 (L): CA 53.112 53.112 53.626 -0.514 RESID 527 (L): CB 42.995 42.995 44.190 -1.195 RESID 527 (L): H 8.177 8.177 8.949 -0.772 RESID 528 (C): N 122.918 122.918 128.598 -5.680 RESID 528 (C): HA 4.995 4.995 5.052 -0.057 RESID 528 (C): CA 57.302 57.302 56.094 1.208 RESID 528 (C): CB 29.928 29.928 29.969 -0.041 RESID 528 (C): H 8.991 8.991 9.113 -0.122 RESID 529 (T): N 116.311 116.311 119.403 -3.092 RESID 529 (T): HA 4.717 4.717 4.778 -0.061 RESID 529 (T): CA 59.605 59.605 59.476 0.129 RESID 529 (T): CB 71.228 71.228 70.961 0.267 RESID 529 (T): H 8.688 8.688 8.826 -0.138 RESID 530 (S): N 115.043 115.043 115.171 -0.128 RESID 530 (S): HA 4.284 4.284 4.323 -0.039 RESID 530 (S): CA 59.975 59.975 59.804 0.171 RESID 530 (S): CB 62.698 62.698 63.076 -0.378 RESID 530 (S): H 9.371 9.371 8.669 0.702 RESID 531 (G): N 108.631 108.631 108.808 -0.177 RESID 531 (G): CA 45.295 45.295 45.032 0.263 RESID 531 (G): H 8.173 8.173 7.424 0.749 RESID 532 (G): N 109.029 109.029 108.486 0.543 RESID 532 (G): CA 45.389 45.389 43.904 1.485 RESID 532 (G): H 7.540 7.540 8.175 -0.635 RESID 533 (Q): N 116.724 116.724 121.290 -4.566 RESID 533 (Q): HA 5.357 5.357 4.961 0.396 RESID 533 (Q): CA 54.682 54.682 54.747 -0.065 RESID 533 (Q): CB 32.353 32.353 31.882 0.471 RESID 533 (Q): H 8.309 8.309 8.377 -0.068 RESID 534 (A): N 126.868 126.868 131.381 -4.513 RESID 534 (A): HA 4.870 4.870 4.790 0.080 RESID 534 (A): CA 50.764 50.764 50.885 -0.121 RESID 534 (A): CB 22.046 22.046 21.102 0.944 RESID 534 (A): H 8.876 8.876 9.128 -0.252 RESID 535 (L): N 122.735 122.735 124.506 -1.771 RESID 535 (L): HA 5.401 5.401 4.669 0.732 RESID 535 (L): CA 54.530 54.530 54.269 0.261 RESID 535 (L): CB 46.423 46.423 44.700 1.723 RESID 535 (L): H 8.445 8.445 8.585 -0.140 RESID 536 (A): N 125.503 125.503 129.435 -3.932 RESID 536 (A): HA 4.758 4.758 4.699 0.059 RESID 536 (A): CA 51.975 51.975 51.200 0.775 RESID 536 (A): CB 24.534 24.534 21.439 3.095 RESID 536 (A): H 9.375 9.375 8.051 1.324 RESID 537 (E): N 121.939 121.939 121.055 0.884 RESID 537 (E): HA 4.942 4.942 3.810 1.132 RESID 537 (E): CA 55.059 55.059 54.928 0.131 RESID 537 (E): CB 31.991 31.991 29.617 2.374 RESID 537 (E): H 9.320 9.320 8.267 1.053 RESID 538 (L): N 125.030 125.030 126.028 -0.998 RESID 538 (L): HA 5.372 5.372 4.669 0.703 RESID 538 (L): CA 53.663 53.663 54.142 -0.478 RESID 538 (L): CB 45.180 45.180 44.736 0.444 RESID 538 (L): H 9.306 9.306 7.998 1.308 RESID 539 (I): N 130.825 130.825 125.894 4.931 RESID 539 (I): HA 4.304 4.304 4.369 -0.065 RESID 539 (I): CA 61.221 61.221 60.622 0.599 RESID 539 (I): CB 39.938 39.938 39.787 0.151 RESID 539 (I): H 8.908 8.908 8.585 0.323 RESID 540 (V): N 125.447 125.447 127.884 -2.437 RESID 540 (V): HA 4.806 4.806 4.697 0.109 RESID 540 (V): CA 60.340 60.340 60.966 -0.626 RESID 540 (V): CB 33.794 33.794 32.420 1.374 RESID 540 (V): H 7.890 7.890 8.635 -0.745 RESID 541 (Q): N 126.060 126.060 128.401 -2.341 RESID 541 (Q): HA 4.652 4.652 4.448 0.204 RESID 541 (Q): CA 54.441 54.441 55.059 -0.618 RESID 541 (Q): CB 30.994 30.994 30.094 0.900 RESID 541 (Q): H 9.089 9.089 8.147 0.942 RESID 542 (E): N 122.213 122.213 123.407 -1.194 RESID 542 (E): HA 4.340 4.340 4.375 -0.035 RESID 542 (E): CA 57.168 57.168 56.287 0.881 RESID 542 (E): CB 32.061 32.061 30.652 1.409 RESID 542 (E): H 8.763 8.763 8.527 0.236 N HA C CA CB H RESID 452 (M): 4.962 ----- ----- ----- -1.024 0.669 RESID 453 (P): ----- -0.011 ----- -0.050 0.313 ----- RESID 454 (V): 1.267 -0.144 ----- -0.079 0.346 -0.547 RESID 455 (L): 0.668 0.102 ----- -2.126 0.908 0.254 RESID 456 (I): -2.271 -0.116 ----- 0.993 0.237 0.096 RESID 457 (T): -1.527 0.016 ----- -0.324 -1.839 0.395 RESID 458 (R): 0.613 0.005 ----- 1.133 0.906 0.001 RESID 459 (P): ----- -0.160 ----- 0.532 0.056 ----- RESID 460 (L): -4.673 0.286 ----- 1.481 3.338 -1.975 RESID 461 (E): 0.790 0.610 ----- -1.857 2.876 0.145 RESID 462 (D): 0.119 0.590 ----- 1.069 0.028 0.088 RESID 463 (Q): -2.387 0.340 ----- -0.810 3.583 1.054 RESID 464 (L): 3.640 0.809 ----- -0.329 0.877 0.109 RESID 465 (V): -3.186 0.154 ----- -1.281 0.153 0.522 RESID 466 (M): 1.596 0.370 ----- -1.516 -2.484 0.052 RESID 467 (V): -1.067 -0.331 ----- 0.330 0.467 -0.407 RESID 468 (G): 0.961 ----- ----- -0.017 ----- 1.810 RESID 469 (Q): 1.109 -0.096 ----- 1.675 -0.317 0.503 RESID 470 (R): 1.420 -0.147 ----- -0.158 0.428 -0.389 RESID 471 (V): -0.914 -0.129 ----- -0.416 1.012 0.052 RESID 472 (E): 0.084 0.271 ----- -0.026 0.266 0.010 RESID 473 (F): 1.656 -0.128 ----- 1.835 1.466 0.147 RESID 474 (E): -4.433 0.689 ----- -0.274 0.786 -0.240 RESID 475 (C): -2.362 -0.688 ----- 0.698 -0.909 0.425 RESID 476 (E): 5.002 0.228 ----- -0.310 0.682 0.428 RESID 477 (V): 3.512 0.439 ----- -0.010 -0.515 0.574 RESID 478 (S): -3.599 -0.361 ----- 1.652 -0.119 0.342 RESID 479 (E): -3.293 0.384 ----- 0.054 2.098 -1.033 RESID 480 (E): -3.179 0.214 ----- 0.584 -0.163 0.453 RESID 481 (G): ----- ----- ----- 0.540 ----- ----- RESID 482 (A): -0.663 0.138 ----- 0.434 0.635 -0.084 RESID 483 (Q): -1.616 0.050 ----- -0.200 -1.716 -0.091 RESID 484 (V): 1.133 0.444 ----- -0.909 1.138 0.406 RESID 485 (K): -3.889 0.087 ----- 0.564 1.204 -0.631 RESID 486 (W): -1.906 0.644 ----- -0.636 1.377 0.178 RESID 487 (L): -3.541 0.228 ----- 0.034 -0.480 0.189 RESID 488 (K): -5.201 -0.396 ----- -0.151 1.313 -0.517 RESID 489 (D): 1.981 0.106 ----- 0.293 0.133 0.967 RESID 490 (G): -1.952 ----- ----- 0.422 ----- 0.158 RESID 491 (V): 0.047 0.050 ----- -0.225 0.464 0.149 RESID 492 (E): 1.252 -0.028 ----- 1.731 -1.622 0.222 RESID 493 (L): -0.745 0.272 ----- -0.956 -0.941 0.723 RESID 494 (T): -0.861 -0.263 ----- -1.058 0.763 -0.385 RESID 495 (R): -2.760 0.163 ----- -1.415 0.167 -0.205 RESID 496 (E): 2.394 -0.088 ----- 2.557 1.156 0.232 RESID 497 (E): -0.216 0.211 ----- 0.099 -0.614 0.627 RESID 498 (T): -2.842 0.425 ----- -1.206 0.340 -0.224 RESID 499 (F): -6.039 -0.024 ----- -0.080 0.395 -0.501 RESID 500 (K): 0.385 0.105 ----- -0.176 -0.057 0.274 RESID 501 (Y): 0.063 -0.035 ----- 0.409 1.162 0.027 RESID 502 (W): -2.247 0.351 ----- 0.846 -0.696 -0.115 RESID 503 (F): 2.588 -0.492 ----- -0.402 -0.460 0.763 RESID 504 (K): -3.273 0.174 ----- 1.302 0.638 -0.462 RESID 505 (K): -1.052 0.180 ----- -0.483 1.203 0.014 RESID 506 (D): -2.981 -0.071 ----- -1.344 0.251 0.098 RESID 507 (G): 2.748 ----- ----- 1.083 ----- 0.616 RESID 508 (Q): 4.382 -0.110 ----- 0.938 0.414 0.950 RESID 509 (R): 0.163 0.302 ----- 0.627 -0.572 0.731 RESID 510 (H): 0.612 -0.544 ----- 1.523 2.758 -0.537 RESID 511 (H): -5.489 0.630 ----- -1.405 1.476 -0.367 RESID 512 (L): -2.709 -0.580 ----- 0.466 -1.087 -0.878 RESID 513 (I): -1.292 0.629 ----- -0.976 1.412 -0.769 RESID 514 (I): -3.419 0.283 ----- -1.199 2.331 -0.125 RESID 515 (N): -1.870 -0.175 ----- 1.714 0.097 -0.182 RESID 516 (E): -0.734 -0.553 ----- -0.183 -0.226 0.926 RESID 517 (A): -3.593 -0.006 ----- 0.585 -0.604 0.229 RESID 518 (M): -0.197 0.147 ----- 0.034 1.341 0.336 RESID 519 (L): -0.238 -0.238 ----- 1.070 0.008 0.454 RESID 520 (E): -3.373 0.200 ----- -0.777 -0.616 0.276 RESID 521 (D): -1.880 0.011 ----- -0.173 0.436 0.263 RESID 522 (A): 2.517 -0.149 ----- 0.598 0.659 0.242 RESID 523 (G): 1.784 ----- ----- 0.169 ----- 0.956 RESID 524 (H): -1.491 0.962 ----- 1.166 0.526 1.228 RESID 525 (Y): 5.080 0.207 ----- -0.486 0.586 1.057 RESID 526 (A): -0.357 0.563 ----- -0.756 1.359 -0.348 RESID 527 (L): -2.071 -0.099 ----- -0.514 -1.195 -0.772 RESID 528 (C): -5.680 -0.057 ----- 1.208 -0.041 -0.122 RESID 529 (T): -3.092 -0.061 ----- 0.129 0.267 -0.138 RESID 530 (S): -0.128 -0.039 ----- 0.171 -0.378 0.702 RESID 531 (G): -0.177 ----- ----- 0.263 ----- 0.749 RESID 532 (G): 0.543 ----- ----- 1.485 ----- -0.635 RESID 533 (Q): -4.566 0.396 ----- -0.065 0.471 -0.068 RESID 534 (A): -4.513 0.080 ----- -0.121 0.944 -0.252 RESID 535 (L): -1.771 0.732 ----- 0.261 1.723 -0.140 RESID 536 (A): -3.932 0.059 ----- 0.775 3.095 1.324 RESID 537 (E): 0.884 1.132 ----- 0.131 2.374 1.053 RESID 538 (L): -0.998 0.703 ----- -0.478 0.444 1.308 RESID 539 (I): 4.931 -0.065 ----- 0.599 0.151 0.323 RESID 540 (V): -2.437 0.109 ----- -0.626 1.374 -0.745 RESID 541 (Q): -2.341 0.204 ----- -0.618 0.900 0.942 RESID 542 (E): -1.194 -0.035 ----- 0.881 1.409 0.236 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 88 Average Difference: 0.833 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 98 Average Difference: -0.138 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 91 Average Difference: -0.098 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 85 Average Difference: -0.510 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 88 Average Difference: -0.161 +/- 0.601 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.761 -0.095 RESID 451 (H): CA 56.039 56.039 55.750 0.289 RESID 451 (H): CB 30.388 30.388 30.571 -0.183 RESID 452 (M): N 123.092 123.092 120.830 2.262 RESID 452 (M): CB 32.012 32.012 31.906 0.106 RESID 452 (M): H 8.328 8.328 7.793 0.535 RESID 453 (P): HA 4.316 4.316 4.350 -0.034 RESID 453 (P): CA 62.807 62.807 62.260 0.547 RESID 453 (P): CB 32.230 32.230 32.205 0.025 RESID 454 (V): N 122.113 122.113 120.339 1.774 RESID 454 (V): HA 3.762 3.762 3.890 -0.128 RESID 454 (V): CA 63.093 63.093 63.022 0.071 RESID 454 (V): CB 32.192 32.192 30.847 1.345 RESID 454 (V): H 7.806 7.806 8.305 -0.499 RESID 455 (L): N 129.322 129.322 128.978 0.344 RESID 455 (L): HA 4.459 4.459 4.589 -0.130 RESID 455 (L): CA 53.133 53.133 53.956 -0.823 RESID 455 (L): CB 43.699 43.699 43.648 0.051 RESID 455 (L): H 8.586 8.586 7.849 0.737 RESID 456 (I): N 120.924 120.924 120.669 0.255 RESID 456 (I): HA 4.259 4.259 4.657 -0.398 RESID 456 (I): CA 60.937 60.937 59.703 1.234 RESID 456 (I): CB 36.860 36.860 37.297 -0.437 RESID 456 (I): H 8.519 8.519 8.204 0.315 RESID 457 (T): N 120.896 120.896 122.740 -1.844 RESID 457 (T): HA 4.297 4.297 4.246 0.051 RESID 457 (T): CA 62.783 62.783 62.314 0.469 RESID 457 (T): CB 67.927 67.927 69.012 -1.085 RESID 457 (T): H 8.671 8.671 8.988 -0.317 RESID 458 (R): N 122.706 122.706 121.462 1.244 RESID 458 (R): HA 4.931 4.931 4.865 0.066 RESID 458 (R): CA 53.816 53.816 52.272 1.544 RESID 458 (R): CB 32.443 32.443 31.223 1.220 RESID 458 (R): H 7.576 7.576 7.666 -0.090 RESID 459 (P): HA 4.315 4.315 4.473 -0.158 RESID 459 (P): CA 62.763 62.763 62.503 0.260 RESID 459 (P): CB 32.644 32.644 32.340 0.304 RESID 460 (L): N 115.406 115.406 121.509 -6.103 RESID 460 (L): HA 4.575 4.575 4.539 0.036 RESID 460 (L): CA 55.114 55.114 53.932 1.182 RESID 460 (L): CB 45.383 45.383 41.987 3.396 RESID 460 (L): H 6.134 6.134 8.157 -2.023 RESID 461 (E): N 120.629 120.629 122.078 -1.449 RESID 461 (E): HA 4.826 4.826 4.368 0.458 RESID 461 (E): CA 54.846 54.846 56.251 -1.405 RESID 461 (E): CB 32.513 32.513 30.114 2.399 RESID 461 (E): H 8.409 8.409 8.556 -0.147 RESID 462 (D): N 122.487 122.487 122.157 0.330 RESID 462 (D): HA 5.043 5.043 4.550 0.493 RESID 462 (D): CA 55.551 55.551 54.357 1.194 RESID 462 (D): CB 41.180 41.180 41.265 -0.085 RESID 462 (D): H 8.603 8.603 8.708 -0.105 RESID 463 (Q): N 117.119 117.119 120.023 -2.904 RESID 463 (Q): HA 4.687 4.687 4.363 0.324 RESID 463 (Q): CA 54.383 54.383 55.415 -1.032 RESID 463 (Q): CB 33.212 33.212 29.248 3.964 RESID 463 (Q): H 8.785 8.785 7.855 0.930 RESID 464 (L): N 127.523 127.523 124.061 3.462 RESID 464 (L): HA 5.337 5.337 4.618 0.719 RESID 464 (L): CA 54.511 54.511 54.473 0.038 RESID 464 (L): CB 44.048 44.048 43.002 1.046 RESID 464 (L): H 8.420 8.420 8.399 0.021 RESID 465 (V): N 119.244 119.244 121.777 -2.533 RESID 465 (V): HA 4.796 4.796 4.879 -0.083 RESID 465 (V): CA 58.546 58.546 59.397 -0.851 RESID 465 (V): CB 36.136 36.136 35.586 0.550 RESID 465 (V): H 8.730 8.730 9.210 -0.480 RESID 466 (M): N 119.234 119.234 115.014 4.220 RESID 466 (M): HA 5.269 5.269 5.223 0.046 RESID 466 (M): CA 52.842 52.842 53.917 -1.075 RESID 466 (M): CB 33.563 33.563 35.783 -2.220 RESID 466 (M): H 8.099 8.099 9.369 -1.270 RESID 467 (V): N 119.519 119.519 121.337 -1.818 RESID 467 (V): HA 3.457 3.457 3.919 -0.462 RESID 467 (V): CA 64.434 64.434 64.025 0.409 RESID 467 (V): CB 32.220 32.220 30.566 1.654 RESID 467 (V): H 7.917 7.917 8.146 -0.229 RESID 468 (G): N 115.365 115.365 116.787 -1.422 RESID 468 (G): CA 44.814 44.814 44.798 0.016 RESID 468 (G): H 9.845 9.845 8.837 1.008 RESID 469 (Q): N 120.329 120.329 121.003 -0.674 RESID 469 (Q): HA 4.433 4.433 4.290 0.143 RESID 469 (Q): CA 55.841 55.841 55.320 0.521 RESID 469 (Q): CB 30.198 30.198 30.054 0.144 RESID 469 (Q): H 7.984 7.984 7.683 0.301 RESID 470 (R): N 122.940 122.940 127.737 -4.797 RESID 470 (R): HA 4.603 4.603 4.558 0.045 RESID 470 (R): CA 55.873 55.873 56.794 -0.920 RESID 470 (R): CB 31.614 31.614 30.602 1.012 RESID 470 (R): H 8.138 8.138 8.591 -0.453 RESID 471 (V): N 127.100 127.100 127.104 -0.004 RESID 471 (V): HA 4.135 4.135 4.203 -0.068 RESID 471 (V): CA 60.424 60.424 60.642 -0.219 RESID 471 (V): CB 34.725 34.725 34.808 -0.083 RESID 471 (V): H 8.869 8.869 8.289 0.580 RESID 472 (E): N 126.220 126.220 125.933 0.287 RESID 472 (E): HA 5.096 5.096 4.651 0.445 RESID 472 (E): CA 54.644 54.644 55.292 -0.648 RESID 472 (E): CB 32.890 32.890 31.491 1.399 RESID 472 (E): H 8.601 8.601 8.460 0.141 RESID 473 (F): N 125.641 125.641 124.938 0.703 RESID 473 (F): HA 4.747 4.747 4.720 0.027 RESID 473 (F): CA 57.513 57.513 56.499 1.014 RESID 473 (F): CB 41.975 41.975 40.247 1.728 RESID 473 (F): H 9.275 9.275 9.139 0.136 RESID 474 (E): N 120.663 120.663 124.639 -3.976 RESID 474 (E): HA 5.369 5.369 4.688 0.681 RESID 474 (E): CA 54.976 54.976 55.249 -0.273 RESID 474 (E): CB 32.849 32.849 32.022 0.827 RESID 474 (E): H 8.452 8.452 8.889 -0.437 RESID 475 (C): N 121.477 121.477 121.274 0.203 RESID 475 (C): HA 4.818 4.818 5.231 -0.413 RESID 475 (C): CA 56.706 56.706 56.456 0.250 RESID 475 (C): CB 30.937 30.937 29.861 1.075 RESID 475 (C): H 9.015 9.015 8.991 0.024 RESID 476 (E): N 123.383 123.383 124.817 -1.434 RESID 476 (E): HA 5.522 5.522 4.662 0.860 RESID 476 (E): CA 55.076 55.076 54.806 0.270 RESID 476 (E): CB 33.796 33.796 31.304 2.492 RESID 476 (E): H 8.574 8.574 8.479 0.095 RESID 477 (V): N 116.481 116.481 119.298 -2.817 RESID 477 (V): HA 5.430 5.430 4.944 0.486 RESID 477 (V): CA 58.827 58.827 60.254 -1.427 RESID 477 (V): CB 34.087 34.087 32.930 1.157 RESID 477 (V): H 8.739 8.739 8.296 0.443 RESID 478 (S): N 111.234 111.234 117.572 -6.338 RESID 478 (S): HA 4.072 4.072 4.422 -0.350 RESID 478 (S): CA 60.984 60.984 59.555 1.429 RESID 478 (S): CB 63.568 63.568 63.943 -0.375 RESID 478 (S): H 8.779 8.779 8.792 -0.013 RESID 479 (E): N 116.983 116.983 120.507 -3.524 RESID 479 (E): HA 4.872 4.872 4.504 0.368 RESID 479 (E): CA 54.615 54.615 55.178 -0.562 RESID 479 (E): CB 33.654 33.654 32.125 1.529 RESID 479 (E): H 6.800 6.800 7.891 -1.091 RESID 480 (E): N 124.422 124.422 126.651 -2.229 RESID 480 (E): HA 4.405 4.405 4.267 0.138 RESID 480 (E): CA 57.861 57.861 57.031 0.830 RESID 480 (E): CB 29.787 29.787 30.265 -0.478 RESID 480 (E): H 9.243 9.243 8.811 0.432 RESID 481 (G): CA 45.916 45.916 45.063 0.853 RESID 482 (A): N 121.277 121.277 123.472 -2.195 RESID 482 (A): HA 4.513 4.513 4.469 0.044 RESID 482 (A): CA 52.243 52.243 51.406 0.837 RESID 482 (A): CB 20.653 20.653 19.563 1.090 RESID 482 (A): H 7.449 7.449 7.786 -0.337 RESID 483 (Q): N 121.318 121.318 123.296 -1.978 RESID 483 (Q): HA 4.481 4.481 4.480 0.001 RESID 483 (Q): CA 55.471 55.471 55.106 0.365 RESID 483 (Q): CB 28.077 28.077 30.194 -2.117 RESID 483 (Q): H 8.541 8.541 8.380 0.161 RESID 484 (V): N 118.395 118.395 113.696 4.699 RESID 484 (V): HA 4.919 4.919 4.819 0.100 RESID 484 (V): CA 58.491 58.491 59.414 -0.923 RESID 484 (V): CB 34.518 34.518 34.474 0.044 RESID 484 (V): H 8.283 8.283 7.945 0.338 RESID 485 (K): N 119.957 119.957 125.715 -5.758 RESID 485 (K): HA 4.594 4.594 4.620 -0.026 RESID 485 (K): CA 55.038 55.038 54.715 0.323 RESID 485 (K): CB 36.678 36.678 36.300 0.378 RESID 485 (K): H 8.039 8.039 8.474 -0.435 RESID 486 (W): N 123.677 123.677 125.639 -1.962 RESID 486 (W): HA 5.608 5.608 4.925 0.683 RESID 486 (W): CA 55.766 55.766 56.234 -0.469 RESID 486 (W): CB 32.033 32.033 30.394 1.639 RESID 486 (W): H 8.767 8.767 8.697 0.070 RESID 487 (L): N 121.292 121.292 125.908 -4.616 RESID 487 (L): HA 5.199 5.199 4.829 0.370 RESID 487 (L): CA 53.645 53.645 53.824 -0.179 RESID 487 (L): CB 46.241 46.241 45.712 0.529 RESID 487 (L): H 9.599 9.599 9.244 0.355 RESID 488 (K): N 119.097 119.097 128.044 -8.947 RESID 488 (K): HA 4.448 4.448 4.708 -0.260 RESID 488 (K): CA 55.221 55.221 54.853 0.368 RESID 488 (K): CB 35.636 35.636 33.338 2.298 RESID 488 (K): H 8.702 8.702 9.140 -0.438 RESID 489 (D): N 130.255 130.255 128.251 2.004 RESID 489 (D): HA 4.377 4.377 4.343 0.034 RESID 489 (D): CA 55.843 55.843 55.811 0.032 RESID 489 (D): CB 40.211 40.211 40.242 -0.031 RESID 489 (D): H 9.895 9.895 9.389 0.506 RESID 490 (G): N 101.682 101.682 103.385 -1.703 RESID 490 (G): CA 45.394 45.394 45.058 0.336 RESID 490 (G): H 8.673 8.673 8.615 0.058 RESID 491 (V): N 123.371 123.371 124.188 -0.817 RESID 491 (V): HA 4.197 4.197 4.068 0.129 RESID 491 (V): CA 61.597 61.597 62.212 -0.616 RESID 491 (V): CB 33.598 33.598 32.589 1.009 RESID 491 (V): H 7.954 7.954 7.871 0.083 RESID 492 (E): N 127.934 127.934 128.128 -0.194 RESID 492 (E): HA 4.410 4.410 4.543 -0.133 RESID 492 (E): CA 57.649 57.649 55.344 2.305 RESID 492 (E): CB 29.242 29.242 31.005 -1.763 RESID 492 (E): H 8.781 8.781 8.683 0.098 RESID 493 (L): N 127.787 127.787 126.795 0.992 RESID 493 (L): HA 4.591 4.591 4.606 -0.015 RESID 493 (L): CA 54.628 54.628 54.937 -0.309 RESID 493 (L): CB 41.823 41.823 42.226 -0.403 RESID 493 (L): H 8.934 8.934 7.872 1.062 RESID 494 (T): N 114.564 114.564 115.975 -1.411 RESID 494 (T): HA 4.238 4.238 4.686 -0.448 RESID 494 (T): CA 61.209 61.209 61.129 0.080 RESID 494 (T): CB 70.420 70.420 71.061 -0.641 RESID 494 (T): H 8.338 8.338 8.231 0.107 RESID 495 (R): N 121.286 121.286 124.816 -3.530 RESID 495 (R): HA 4.421 4.421 4.265 0.156 RESID 495 (R): CA 56.805 56.805 58.901 -2.096 RESID 495 (R): CB 30.014 30.014 30.398 -0.384 RESID 495 (R): H 8.580 8.580 8.903 -0.323 RESID 496 (E): N 120.070 120.070 120.593 -0.523 RESID 496 (E): HA 4.341 4.341 4.378 -0.037 RESID 496 (E): CA 57.093 57.093 56.429 0.664 RESID 496 (E): CB 29.927 29.927 28.422 1.505 RESID 496 (E): H 8.304 8.304 8.373 -0.069 RESID 497 (E): N 120.611 120.611 121.357 -0.746 RESID 497 (E): HA 4.390 4.390 4.691 -0.301 RESID 497 (E): CA 56.781 56.781 55.194 1.587 RESID 497 (E): CB 29.722 29.722 31.511 -1.789 RESID 497 (E): H 8.181 8.181 7.937 0.244 RESID 498 (T): N 113.761 113.761 115.565 -1.804 RESID 498 (T): HA 4.519 4.519 4.481 0.038 RESID 498 (T): CA 61.768 61.768 61.450 0.318 RESID 498 (T): CB 69.893 69.893 69.593 0.300 RESID 498 (T): H 8.077 8.077 8.196 -0.119 RESID 499 (F): N 119.315 119.315 119.438 -0.123 RESID 499 (F): HA 4.571 4.571 4.658 -0.087 RESID 499 (F): CA 58.469 58.469 57.360 1.109 RESID 499 (F): CB 38.648 38.648 38.203 0.445 RESID 499 (F): H 8.089 8.089 8.314 -0.225 RESID 500 (K): N 120.851 120.851 120.890 -0.039 RESID 500 (K): HA 4.146 4.146 4.063 0.083 RESID 500 (K): CA 57.814 57.814 58.420 -0.606 RESID 500 (K): CB 33.603 33.603 32.943 0.660 RESID 500 (K): H 8.100 8.100 7.634 0.466 RESID 501 (Y): N 114.551 114.551 113.332 1.219 RESID 501 (Y): HA 4.782 4.782 5.679 -0.897 RESID 501 (Y): CA 55.002 55.002 55.242 -0.241 RESID 501 (Y): CB 41.643 41.643 41.696 -0.053 RESID 501 (Y): H 7.259 7.259 7.433 -0.174 RESID 502 (W): N 119.304 119.304 121.067 -1.763 RESID 502 (W): HA 5.351 5.351 5.067 0.284 RESID 502 (W): CA 55.377 55.377 56.190 -0.813 RESID 502 (W): CB 30.599 30.599 31.863 -1.264 RESID 502 (W): H 8.399 8.399 8.685 -0.286 RESID 503 (F): N 119.216 119.216 118.786 0.430 RESID 503 (F): HA 5.382 5.382 5.450 -0.068 RESID 503 (F): CA 54.961 54.961 55.506 -0.545 RESID 503 (F): CB 41.607 41.607 42.368 -0.761 RESID 503 (F): H 8.840 8.840 8.163 0.677 RESID 504 (K): N 120.145 120.145 122.482 -2.337 RESID 504 (K): HA 4.887 4.887 4.907 -0.020 RESID 504 (K): CA 55.586 55.586 54.711 0.875 RESID 504 (K): CB 36.415 36.415 36.404 0.012 RESID 504 (K): H 8.870 8.870 9.256 -0.386 RESID 505 (K): N 126.170 126.170 123.313 2.857 RESID 505 (K): HA 4.901 4.901 5.033 -0.132 RESID 505 (K): CA 55.352 55.352 55.057 0.295 RESID 505 (K): CB 34.907 34.907 34.083 0.824 RESID 505 (K): H 8.838 8.838 8.733 0.105 RESID 506 (D): N 125.883 125.883 125.218 0.665 RESID 506 (D): HA 4.839 4.839 4.799 0.040 RESID 506 (D): CA 52.564 52.564 52.915 -0.351 RESID 506 (D): CB 41.961 41.961 41.532 0.428 RESID 506 (D): H 8.947 8.947 8.649 0.298 RESID 507 (G): N 114.432 114.432 113.981 0.451 RESID 507 (G): CA 47.615 47.615 47.154 0.461 RESID 507 (G): H 9.004 9.004 8.602 0.402 RESID 508 (Q): N 128.557 128.557 123.917 4.640 RESID 508 (Q): HA 4.119 4.119 4.252 -0.133 RESID 508 (Q): CA 57.237 57.237 56.029 1.208 RESID 508 (Q): CB 29.867 29.867 29.176 0.691 RESID 508 (Q): H 9.448 9.448 8.413 1.035 RESID 509 (R): N 120.332 120.332 120.188 0.144 RESID 509 (R): HA 4.986 4.986 4.446 0.540 RESID 509 (R): CA 56.146 56.146 55.761 0.385 RESID 509 (R): CB 32.012 32.012 32.456 -0.444 RESID 509 (R): H 8.215 8.215 7.778 0.437 RESID 510 (H): N 122.773 122.773 121.150 1.623 RESID 510 (H): HA 5.136 5.136 5.503 -0.367 RESID 510 (H): CA 56.449 56.449 55.518 0.931 RESID 510 (H): CB 35.290 35.290 32.103 3.187 RESID 510 (H): H 8.786 8.786 9.569 -0.783 RESID 511 (H): N 119.128 119.128 123.510 -4.382 RESID 511 (H): HA 6.075 6.075 5.231 0.844 RESID 511 (H): CA 53.818 53.818 54.877 -1.059 RESID 511 (H): CB 33.422 33.422 32.899 0.523 RESID 511 (H): H 9.269 9.269 9.762 -0.493 RESID 512 (L): N 125.504 125.504 127.024 -1.520 RESID 512 (L): HA 4.384 4.384 4.667 -0.283 RESID 512 (L): CA 54.196 54.196 53.463 0.733 RESID 512 (L): CB 42.275 42.275 44.592 -2.317 RESID 512 (L): H 8.345 8.345 9.292 -0.947 RESID 513 (I): N 127.867 127.867 128.180 -0.313 RESID 513 (I): HA 4.907 4.907 4.087 0.820 RESID 513 (I): CA 59.524 59.524 59.919 -0.395 RESID 513 (I): CB 40.044 40.044 38.291 1.753 RESID 513 (I): H 8.776 8.776 8.851 -0.075 RESID 514 (I): N 125.882 125.882 128.418 -2.536 RESID 514 (I): HA 4.354 4.354 4.350 0.004 RESID 514 (I): CA 60.058 60.058 59.534 0.524 RESID 514 (I): CB 39.802 39.802 36.133 3.669 RESID 514 (I): H 8.777 8.777 8.679 0.098 RESID 515 (N): N 124.270 124.270 126.573 -2.303 RESID 515 (N): HA 4.277 4.277 4.597 -0.320 RESID 515 (N): CA 57.166 57.166 56.721 0.445 RESID 515 (N): CB 38.944 38.944 39.514 -0.570 RESID 515 (N): H 8.068 8.068 9.144 -1.076 RESID 516 (E): N 117.624 117.624 117.702 -0.078 RESID 516 (E): HA 3.841 3.841 4.610 -0.769 RESID 516 (E): CA 55.032 55.032 55.583 -0.551 RESID 516 (E): CB 31.030 31.030 32.812 -1.782 RESID 516 (E): H 8.320 8.320 7.684 0.636 RESID 517 (A): N 125.884 125.884 128.696 -2.812 RESID 517 (A): HA 4.186 4.186 4.308 -0.122 RESID 517 (A): CA 53.726 53.726 52.781 0.945 RESID 517 (A): CB 18.902 18.902 20.137 -1.234 RESID 517 (A): H 8.735 8.735 8.668 0.067 RESID 518 (M): N 123.090 123.090 122.422 0.668 RESID 518 (M): HA 4.888 4.888 4.765 0.123 RESID 518 (M): CA 53.006 53.006 53.534 -0.528 RESID 518 (M): CB 36.535 36.535 35.515 1.020 RESID 518 (M): H 9.831 9.831 9.259 0.572 RESID 519 (L): N 123.171 123.171 123.629 -0.458 RESID 519 (L): HA 3.846 3.846 3.949 -0.103 RESID 519 (L): CA 59.407 59.407 57.868 1.539 RESID 519 (L): CB 40.967 40.967 41.298 -0.331 RESID 519 (L): H 9.108 9.108 8.842 0.266 RESID 520 (E): N 115.409 115.409 119.585 -4.176 RESID 520 (E): HA 4.257 4.257 4.013 0.244 RESID 520 (E): CA 58.537 58.537 59.077 -0.540 RESID 520 (E): CB 28.123 28.123 28.786 -0.663 RESID 520 (E): H 9.118 9.118 8.715 0.403 RESID 521 (D): N 117.154 117.154 118.720 -1.566 RESID 521 (D): HA 4.692 4.692 4.358 0.334 RESID 521 (D): CA 56.134 56.134 55.769 0.365 RESID 521 (D): CB 41.053 41.053 40.617 0.436 RESID 521 (D): H 8.114 8.114 7.840 0.274 RESID 522 (A): N 123.368 123.368 120.590 2.778 RESID 522 (A): HA 4.159 4.159 4.564 -0.405 RESID 522 (A): CA 53.689 53.689 52.543 1.146 RESID 522 (A): CB 19.915 19.915 18.682 1.233 RESID 522 (A): H 7.572 7.572 7.189 0.383 RESID 523 (G): N 107.946 107.946 105.665 2.281 RESID 523 (G): CA 45.093 45.093 43.607 1.486 RESID 523 (G): H 8.509 8.509 7.069 1.440 RESID 524 (H): N 119.840 119.840 118.846 0.994 RESID 524 (H): HA 5.290 5.290 4.419 0.871 RESID 524 (H): CA 56.034 56.034 56.228 -0.194 RESID 524 (H): CB 30.145 30.145 29.414 0.731 RESID 524 (H): H 9.142 9.142 8.959 0.183 RESID 525 (Y): N 127.518 127.518 125.131 2.387 RESID 525 (Y): HA 5.218 5.218 4.717 0.501 RESID 525 (Y): CA 57.358 57.358 58.806 -1.448 RESID 525 (Y): CB 40.926 40.926 39.022 1.904 RESID 525 (Y): H 9.590 9.590 8.393 1.197 RESID 526 (A): N 121.840 121.840 125.752 -3.912 RESID 526 (A): HA 5.608 5.608 5.188 0.420 RESID 526 (A): CA 49.627 49.627 50.115 -0.488 RESID 526 (A): CB 24.176 24.176 22.608 1.568 RESID 526 (A): H 9.116 9.116 9.436 -0.320 RESID 527 (L): N 121.819 121.819 125.021 -3.202 RESID 527 (L): HA 4.564 4.564 4.935 -0.371 RESID 527 (L): CA 53.112 53.112 52.866 0.246 RESID 527 (L): CB 42.995 42.995 44.284 -1.289 RESID 527 (L): H 8.177 8.177 8.939 -0.762 RESID 528 (C): N 122.918 122.918 128.463 -5.545 RESID 528 (C): HA 4.995 4.995 4.841 0.154 RESID 528 (C): CA 57.302 57.302 56.940 0.362 RESID 528 (C): CB 29.928 29.928 26.898 3.030 RESID 528 (C): H 8.991 8.991 8.860 0.131 RESID 529 (T): N 116.311 116.311 116.643 -0.332 RESID 529 (T): HA 4.717 4.717 5.259 -0.542 RESID 529 (T): CA 59.605 59.605 59.118 0.487 RESID 529 (T): CB 71.228 71.228 70.474 0.754 RESID 529 (T): H 8.688 8.688 8.192 0.496 RESID 530 (S): N 115.043 115.043 115.727 -0.684 RESID 530 (S): HA 4.284 4.284 4.410 -0.126 RESID 530 (S): CA 59.975 59.975 60.247 -0.272 RESID 530 (S): CB 62.698 62.698 63.492 -0.793 RESID 530 (S): H 9.371 9.371 8.664 0.707 RESID 531 (G): N 108.631 108.631 108.077 0.554 RESID 531 (G): CA 45.295 45.295 45.017 0.278 RESID 531 (G): H 8.173 8.173 7.568 0.605 RESID 532 (G): N 109.029 109.029 110.319 -1.290 RESID 532 (G): CA 45.389 45.389 44.380 1.009 RESID 532 (G): H 7.540 7.540 7.916 -0.376 RESID 533 (Q): N 116.724 116.724 124.613 -7.889 RESID 533 (Q): HA 5.357 5.357 5.048 0.309 RESID 533 (Q): CA 54.682 54.682 54.211 0.471 RESID 533 (Q): CB 32.353 32.353 29.511 2.842 RESID 533 (Q): H 8.309 8.309 8.441 -0.132 RESID 534 (A): N 126.868 126.868 128.250 -1.382 RESID 534 (A): HA 4.870 4.870 4.692 0.178 RESID 534 (A): CA 50.764 50.764 50.883 -0.119 RESID 534 (A): CB 22.046 22.046 20.582 1.464 RESID 534 (A): H 8.876 8.876 8.336 0.540 RESID 535 (L): N 122.735 122.735 123.861 -1.126 RESID 535 (L): HA 5.401 5.401 5.343 0.058 RESID 535 (L): CA 54.530 54.530 53.854 0.676 RESID 535 (L): CB 46.423 46.423 45.016 1.407 RESID 535 (L): H 8.445 8.445 8.475 -0.030 RESID 536 (A): N 125.503 125.503 129.336 -3.833 RESID 536 (A): HA 4.758 4.758 4.812 -0.054 RESID 536 (A): CA 51.975 51.975 51.439 0.536 RESID 536 (A): CB 24.534 24.534 22.109 2.425 RESID 536 (A): H 9.375 9.375 8.932 0.443 RESID 537 (E): N 121.939 121.939 122.562 -0.623 RESID 537 (E): HA 4.942 4.942 4.494 0.448 RESID 537 (E): CA 55.059 55.059 54.636 0.423 RESID 537 (E): CB 31.991 31.991 31.857 0.134 RESID 537 (E): H 9.320 9.320 8.319 1.001 RESID 538 (L): N 125.030 125.030 124.611 0.419 RESID 538 (L): HA 5.372 5.372 4.823 0.549 RESID 538 (L): CA 53.663 53.663 54.021 -0.358 RESID 538 (L): CB 45.180 45.180 44.673 0.507 RESID 538 (L): H 9.306 9.306 7.709 1.597 RESID 539 (I): N 130.825 130.825 125.980 4.845 RESID 539 (I): HA 4.304 4.304 4.278 0.026 RESID 539 (I): CA 61.221 61.221 60.901 0.320 RESID 539 (I): CB 39.938 39.938 39.201 0.737 RESID 539 (I): H 8.908 8.908 8.618 0.290 RESID 540 (V): N 125.447 125.447 127.101 -1.654 RESID 540 (V): HA 4.806 4.806 4.742 0.064 RESID 540 (V): CA 60.340 60.340 60.673 -0.333 RESID 540 (V): CB 33.794 33.794 33.543 0.251 RESID 540 (V): H 7.890 7.890 8.600 -0.710 RESID 541 (Q): N 126.060 126.060 128.091 -2.031 RESID 541 (Q): HA 4.652 4.652 4.473 0.179 RESID 541 (Q): CA 54.441 54.441 54.914 -0.473 RESID 541 (Q): CB 30.994 30.994 29.988 1.006 RESID 541 (Q): H 9.089 9.089 9.053 0.036 RESID 542 (E): N 122.213 122.213 123.926 -1.713 RESID 542 (E): HA 4.340 4.340 4.467 -0.127 RESID 542 (E): CA 57.168 57.168 55.451 1.717 RESID 542 (E): CB 32.061 32.061 30.567 1.494 RESID 542 (E): H 8.763 8.763 8.697 0.066 N HA C CA CB H RESID 452 (M): 2.262 ----- ----- ----- 0.106 0.535 RESID 453 (P): ----- -0.034 ----- 0.547 0.025 ----- RESID 454 (V): 1.774 -0.128 ----- 0.071 1.345 -0.499 RESID 455 (L): 0.344 -0.130 ----- -0.823 0.051 0.737 RESID 456 (I): 0.255 -0.398 ----- 1.234 -0.437 0.315 RESID 457 (T): -1.844 0.051 ----- 0.469 -1.085 -0.317 RESID 458 (R): 1.244 0.066 ----- 1.544 1.220 -0.090 RESID 459 (P): ----- -0.158 ----- 0.260 0.304 ----- RESID 460 (L): -6.103 0.036 ----- 1.182 3.396 -2.023 RESID 461 (E): -1.449 0.458 ----- -1.405 2.399 -0.147 RESID 462 (D): 0.330 0.493 ----- 1.194 -0.085 -0.105 RESID 463 (Q): -2.904 0.324 ----- -1.032 3.964 0.930 RESID 464 (L): 3.462 0.719 ----- 0.038 1.046 0.021 RESID 465 (V): -2.533 -0.083 ----- -0.851 0.550 -0.480 RESID 466 (M): 4.220 0.046 ----- -1.075 -2.220 -1.270 RESID 467 (V): -1.818 -0.462 ----- 0.409 1.654 -0.229 RESID 468 (G): -1.422 ----- ----- 0.016 ----- 1.008 RESID 469 (Q): -0.674 0.143 ----- 0.521 0.144 0.301 RESID 470 (R): -4.797 0.045 ----- -0.920 1.012 -0.453 RESID 471 (V): -0.004 -0.068 ----- -0.219 -0.083 0.580 RESID 472 (E): 0.287 0.445 ----- -0.648 1.399 0.141 RESID 473 (F): 0.703 0.027 ----- 1.014 1.728 0.136 RESID 474 (E): -3.976 0.681 ----- -0.273 0.827 -0.437 RESID 475 (C): 0.203 -0.413 ----- 0.250 1.075 0.024 RESID 476 (E): -1.434 0.860 ----- 0.270 2.492 0.095 RESID 477 (V): -2.817 0.486 ----- -1.427 1.157 0.443 RESID 478 (S): -6.338 -0.350 ----- 1.429 -0.375 -0.013 RESID 479 (E): -3.524 0.368 ----- -0.562 1.529 -1.091 RESID 480 (E): -2.229 0.138 ----- 0.830 -0.478 0.432 RESID 481 (G): ----- ----- ----- 0.853 ----- ----- RESID 482 (A): -2.195 0.044 ----- 0.837 1.090 -0.337 RESID 483 (Q): -1.978 0.001 ----- 0.365 -2.117 0.161 RESID 484 (V): 4.699 0.100 ----- -0.923 0.044 0.338 RESID 485 (K): -5.758 -0.026 ----- 0.323 0.378 -0.435 RESID 486 (W): -1.962 0.683 ----- -0.469 1.639 0.070 RESID 487 (L): -4.616 0.370 ----- -0.179 0.529 0.355 RESID 488 (K): -8.947 -0.260 ----- 0.368 2.298 -0.438 RESID 489 (D): 2.004 0.034 ----- 0.032 -0.031 0.506 RESID 490 (G): -1.703 ----- ----- 0.336 ----- 0.058 RESID 491 (V): -0.817 0.129 ----- -0.616 1.009 0.083 RESID 492 (E): -0.194 -0.133 ----- 2.305 -1.763 0.098 RESID 493 (L): 0.992 -0.015 ----- -0.309 -0.403 1.062 RESID 494 (T): -1.411 -0.448 ----- 0.080 -0.641 0.107 RESID 495 (R): -3.530 0.156 ----- -2.096 -0.384 -0.323 RESID 496 (E): -0.523 -0.037 ----- 0.664 1.505 -0.069 RESID 497 (E): -0.746 -0.301 ----- 1.587 -1.789 0.244 RESID 498 (T): -1.804 0.038 ----- 0.318 0.300 -0.119 RESID 499 (F): -0.123 -0.087 ----- 1.109 0.445 -0.225 RESID 500 (K): -0.039 0.083 ----- -0.606 0.660 0.466 RESID 501 (Y): 1.219 -0.897 ----- -0.241 -0.053 -0.174 RESID 502 (W): -1.763 0.284 ----- -0.813 -1.264 -0.286 RESID 503 (F): 0.430 -0.068 ----- -0.545 -0.761 0.677 RESID 504 (K): -2.337 -0.020 ----- 0.875 0.012 -0.386 RESID 505 (K): 2.857 -0.132 ----- 0.295 0.824 0.105 RESID 506 (D): 0.665 0.040 ----- -0.351 0.428 0.298 RESID 507 (G): 0.451 ----- ----- 0.461 ----- 0.402 RESID 508 (Q): 4.640 -0.133 ----- 1.208 0.691 1.035 RESID 509 (R): 0.144 0.540 ----- 0.385 -0.444 0.437 RESID 510 (H): 1.623 -0.367 ----- 0.931 3.187 -0.783 RESID 511 (H): -4.382 0.844 ----- -1.059 0.523 -0.493 RESID 512 (L): -1.520 -0.283 ----- 0.733 -2.317 -0.947 RESID 513 (I): -0.313 0.820 ----- -0.395 1.753 -0.075 RESID 514 (I): -2.536 0.004 ----- 0.524 3.669 0.098 RESID 515 (N): -2.303 -0.320 ----- 0.445 -0.570 -1.076 RESID 516 (E): -0.078 -0.769 ----- -0.551 -1.782 0.636 RESID 517 (A): -2.812 -0.122 ----- 0.945 -1.234 0.067 RESID 518 (M): 0.668 0.123 ----- -0.528 1.020 0.572 RESID 519 (L): -0.458 -0.103 ----- 1.539 -0.331 0.266 RESID 520 (E): -4.176 0.244 ----- -0.540 -0.663 0.403 RESID 521 (D): -1.566 0.334 ----- 0.365 0.436 0.274 RESID 522 (A): 2.778 -0.405 ----- 1.146 1.233 0.383 RESID 523 (G): 2.281 ----- ----- 1.486 ----- 1.440 RESID 524 (H): 0.994 0.871 ----- -0.194 0.731 0.183 RESID 525 (Y): 2.387 0.501 ----- -1.448 1.904 1.197 RESID 526 (A): -3.912 0.420 ----- -0.488 1.568 -0.320 RESID 527 (L): -3.202 -0.371 ----- 0.246 -1.289 -0.762 RESID 528 (C): -5.545 0.154 ----- 0.362 3.030 0.131 RESID 529 (T): -0.332 -0.542 ----- 0.487 0.754 0.496 RESID 530 (S): -0.684 -0.126 ----- -0.272 -0.793 0.707 RESID 531 (G): 0.554 ----- ----- 0.278 ----- 0.605 RESID 532 (G): -1.290 ----- ----- 1.009 ----- -0.376 RESID 533 (Q): -7.889 0.309 ----- 0.471 2.842 -0.132 RESID 534 (A): -1.382 0.178 ----- -0.119 1.464 0.540 RESID 535 (L): -1.126 0.058 ----- 0.676 1.407 -0.030 RESID 536 (A): -3.833 -0.054 ----- 0.536 2.425 0.443 RESID 537 (E): -0.623 0.448 ----- 0.423 0.134 1.001 RESID 538 (L): 0.419 0.549 ----- -0.358 0.507 1.597 RESID 539 (I): 4.845 0.026 ----- 0.320 0.737 0.290 RESID 540 (V): -1.654 0.064 ----- -0.333 0.251 -0.710 RESID 541 (Q): -2.031 0.179 ----- -0.473 1.006 0.036 RESID 542 (E): -1.713 -0.127 ----- 1.717 1.494 0.066 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 88 Average Difference: 1.022 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 98 Average Difference: -0.085 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 91 Average Difference: -0.170 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 85 Average Difference: -0.562 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 88 Average Difference: -0.091 +/- 0.588 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.533 0.133 RESID 451 (H): CA 56.039 56.039 55.336 0.703 RESID 451 (H): CB 30.388 30.388 30.296 0.092 RESID 452 (M): N 123.092 123.092 122.404 0.688 RESID 452 (M): CB 32.012 32.012 32.338 -0.326 RESID 452 (M): H 8.328 8.328 8.484 -0.156 RESID 453 (P): HA 4.316 4.316 4.137 0.179 RESID 453 (P): CA 62.807 62.807 62.668 0.139 RESID 453 (P): CB 32.230 32.230 32.005 0.225 RESID 454 (V): N 122.113 122.113 121.663 0.450 RESID 454 (V): HA 3.762 3.762 3.821 -0.059 RESID 454 (V): CA 63.093 63.093 62.870 0.223 RESID 454 (V): CB 32.192 32.192 30.993 1.199 RESID 454 (V): H 7.806 7.806 8.331 -0.525 RESID 455 (L): N 129.322 129.322 128.343 0.979 RESID 455 (L): HA 4.459 4.459 4.401 0.058 RESID 455 (L): CA 53.133 53.133 54.374 -1.242 RESID 455 (L): CB 43.699 43.699 43.195 0.504 RESID 455 (L): H 8.586 8.586 7.834 0.752 RESID 456 (I): N 120.924 120.924 121.266 -0.342 RESID 456 (I): HA 4.259 4.259 4.255 0.004 RESID 456 (I): CA 60.937 60.937 60.017 0.920 RESID 456 (I): CB 36.860 36.860 36.571 0.289 RESID 456 (I): H 8.519 8.519 8.500 0.019 RESID 457 (T): N 120.896 120.896 122.551 -1.655 RESID 457 (T): HA 4.297 4.297 4.347 -0.050 RESID 457 (T): CA 62.783 62.783 63.968 -1.185 RESID 457 (T): CB 67.927 67.927 69.861 -1.933 RESID 457 (T): H 8.671 8.671 8.991 -0.320 RESID 458 (R): N 122.706 122.706 121.715 0.991 RESID 458 (R): HA 4.931 4.931 4.956 -0.025 RESID 458 (R): CA 53.816 53.816 52.366 1.450 RESID 458 (R): CB 32.443 32.443 30.174 2.269 RESID 458 (R): H 7.576 7.576 7.712 -0.136 RESID 459 (P): HA 4.315 4.315 4.453 -0.138 RESID 459 (P): CA 62.763 62.763 62.769 -0.006 RESID 459 (P): CB 32.644 32.644 32.319 0.325 RESID 460 (L): N 115.406 115.406 121.322 -5.916 RESID 460 (L): HA 4.575 4.575 4.530 0.045 RESID 460 (L): CA 55.114 55.114 53.959 1.155 RESID 460 (L): CB 45.383 45.383 43.020 2.363 RESID 460 (L): H 6.134 6.134 8.187 -2.053 RESID 461 (E): N 120.629 120.629 120.710 -0.081 RESID 461 (E): HA 4.826 4.826 4.292 0.534 RESID 461 (E): CA 54.846 54.846 56.977 -2.131 RESID 461 (E): CB 32.513 32.513 29.640 2.873 RESID 461 (E): H 8.409 8.409 8.761 -0.352 RESID 462 (D): N 122.487 122.487 122.774 -0.287 RESID 462 (D): HA 5.043 5.043 4.608 0.435 RESID 462 (D): CA 55.551 55.551 54.654 0.897 RESID 462 (D): CB 41.180 41.180 41.608 -0.428 RESID 462 (D): H 8.603 8.603 8.598 0.005 RESID 463 (Q): N 117.119 117.119 119.523 -2.404 RESID 463 (Q): HA 4.687 4.687 4.264 0.423 RESID 463 (Q): CA 54.383 54.383 55.249 -0.866 RESID 463 (Q): CB 33.212 33.212 30.161 3.051 RESID 463 (Q): H 8.785 8.785 7.888 0.897 RESID 464 (L): N 127.523 127.523 123.835 3.688 RESID 464 (L): HA 5.337 5.337 5.225 0.112 RESID 464 (L): CA 54.511 54.511 54.582 -0.071 RESID 464 (L): CB 44.048 44.048 43.388 0.660 RESID 464 (L): H 8.420 8.420 8.351 0.069 RESID 465 (V): N 119.244 119.244 122.154 -2.910 RESID 465 (V): HA 4.796 4.796 4.622 0.174 RESID 465 (V): CA 58.546 58.546 59.578 -1.032 RESID 465 (V): CB 36.136 36.136 36.236 -0.100 RESID 465 (V): H 8.730 8.730 8.962 -0.232 RESID 466 (M): N 119.234 119.234 118.480 0.754 RESID 466 (M): HA 5.269 5.269 4.953 0.316 RESID 466 (M): CA 52.842 52.842 54.229 -1.387 RESID 466 (M): CB 33.563 33.563 34.619 -1.056 RESID 466 (M): H 8.099 8.099 8.070 0.029 RESID 467 (V): N 119.519 119.519 120.620 -1.101 RESID 467 (V): HA 3.457 3.457 3.538 -0.081 RESID 467 (V): CA 64.434 64.434 64.225 0.208 RESID 467 (V): CB 32.220 32.220 31.805 0.415 RESID 467 (V): H 7.917 7.917 8.018 -0.101 RESID 468 (G): N 115.365 115.365 111.859 3.506 RESID 468 (G): CA 44.814 44.814 44.814 0.000 RESID 468 (G): H 9.845 9.845 8.754 1.091 RESID 469 (Q): N 120.329 120.329 119.398 0.931 RESID 469 (Q): HA 4.433 4.433 4.409 0.024 RESID 469 (Q): CA 55.841 55.841 54.802 1.039 RESID 469 (Q): CB 30.198 30.198 30.083 0.115 RESID 469 (Q): H 7.984 7.984 7.456 0.528 RESID 470 (R): N 122.940 122.940 122.181 0.759 RESID 470 (R): HA 4.603 4.603 4.609 -0.006 RESID 470 (R): CA 55.873 55.873 56.180 -0.307 RESID 470 (R): CB 31.614 31.614 31.079 0.535 RESID 470 (R): H 8.138 8.138 8.580 -0.442 RESID 471 (V): N 127.100 127.100 125.764 1.336 RESID 471 (V): HA 4.135 4.135 4.271 -0.136 RESID 471 (V): CA 60.424 60.424 60.683 -0.259 RESID 471 (V): CB 34.725 34.725 35.436 -0.711 RESID 471 (V): H 8.869 8.869 8.264 0.605 RESID 472 (E): N 126.220 126.220 123.478 2.742 RESID 472 (E): HA 5.096 5.096 4.837 0.259 RESID 472 (E): CA 54.644 54.644 54.666 -0.022 RESID 472 (E): CB 32.890 32.890 33.344 -0.454 RESID 472 (E): H 8.601 8.601 8.334 0.267 RESID 473 (F): N 125.641 125.641 123.574 2.067 RESID 473 (F): HA 4.747 4.747 4.748 -0.001 RESID 473 (F): CA 57.513 57.513 57.038 0.475 RESID 473 (F): CB 41.975 41.975 40.241 1.734 RESID 473 (F): H 9.275 9.275 9.303 -0.028 RESID 474 (E): N 120.663 120.663 125.446 -4.783 RESID 474 (E): HA 5.369 5.369 4.682 0.687 RESID 474 (E): CA 54.976 54.976 55.573 -0.597 RESID 474 (E): CB 32.849 32.849 30.631 2.219 RESID 474 (E): H 8.452 8.452 8.954 -0.502 RESID 475 (C): N 121.477 121.477 122.933 -1.456 RESID 475 (C): HA 4.818 4.818 4.972 -0.154 RESID 475 (C): CA 56.706 56.706 57.384 -0.678 RESID 475 (C): CB 30.937 30.937 31.563 -0.626 RESID 475 (C): H 9.015 9.015 8.700 0.315 RESID 476 (E): N 123.383 123.383 127.012 -3.629 RESID 476 (E): HA 5.522 5.522 4.842 0.680 RESID 476 (E): CA 55.076 55.076 54.465 0.611 RESID 476 (E): CB 33.796 33.796 33.306 0.490 RESID 476 (E): H 8.574 8.574 8.644 -0.070 RESID 477 (V): N 116.481 116.481 121.171 -4.690 RESID 477 (V): HA 5.430 5.430 4.892 0.538 RESID 477 (V): CA 58.827 58.827 59.940 -1.113 RESID 477 (V): CB 34.087 34.087 33.622 0.465 RESID 477 (V): H 8.739 8.739 8.084 0.655 RESID 478 (S): N 111.234 111.234 115.629 -4.395 RESID 478 (S): HA 4.072 4.072 4.527 -0.456 RESID 478 (S): CA 60.984 60.984 60.345 0.639 RESID 478 (S): CB 63.568 63.568 63.841 -0.273 RESID 478 (S): H 8.779 8.779 8.809 -0.030 RESID 479 (E): N 116.983 116.983 121.227 -4.244 RESID 479 (E): HA 4.872 4.872 4.487 0.385 RESID 479 (E): CA 54.615 54.615 54.817 -0.202 RESID 479 (E): CB 33.654 33.654 31.646 2.008 RESID 479 (E): H 6.800 6.800 7.984 -1.184 RESID 480 (E): N 124.422 124.422 125.338 -0.916 RESID 480 (E): HA 4.405 4.405 4.369 0.036 RESID 480 (E): CA 57.861 57.861 56.619 1.242 RESID 480 (E): CB 29.787 29.787 30.294 -0.506 RESID 480 (E): H 9.243 9.243 8.593 0.650 RESID 481 (G): CA 45.916 45.916 45.432 0.484 RESID 482 (A): N 121.277 121.277 122.678 -1.401 RESID 482 (A): HA 4.513 4.513 4.595 -0.082 RESID 482 (A): CA 52.243 52.243 51.241 1.002 RESID 482 (A): CB 20.653 20.653 19.795 0.858 RESID 482 (A): H 7.449 7.449 7.951 -0.502 RESID 483 (Q): N 121.318 121.318 125.356 -4.038 RESID 483 (Q): HA 4.481 4.481 4.376 0.105 RESID 483 (Q): CA 55.471 55.471 55.188 0.283 RESID 483 (Q): CB 28.077 28.077 29.794 -1.717 RESID 483 (Q): H 8.541 8.541 8.666 -0.125 RESID 484 (V): N 118.395 118.395 112.544 5.851 RESID 484 (V): HA 4.919 4.919 4.524 0.395 RESID 484 (V): CA 58.491 58.491 58.756 -0.265 RESID 484 (V): CB 34.518 34.518 34.343 0.175 RESID 484 (V): H 8.283 8.283 7.740 0.543 RESID 485 (K): N 119.957 119.957 121.860 -1.903 RESID 485 (K): HA 4.594 4.594 4.442 0.152 RESID 485 (K): CA 55.038 55.038 54.682 0.356 RESID 485 (K): CB 36.678 36.678 35.228 1.450 RESID 485 (K): H 8.039 8.039 8.142 -0.103 RESID 486 (W): N 123.677 123.677 125.595 -1.918 RESID 486 (W): HA 5.608 5.608 4.720 0.888 RESID 486 (W): CA 55.766 55.766 55.973 -0.207 RESID 486 (W): CB 32.033 32.033 30.377 1.656 RESID 486 (W): H 8.767 8.767 8.655 0.112 RESID 487 (L): N 121.292 121.292 125.761 -4.469 RESID 487 (L): HA 5.199 5.199 5.226 -0.027 RESID 487 (L): CA 53.645 53.645 53.681 -0.036 RESID 487 (L): CB 46.241 46.241 45.785 0.456 RESID 487 (L): H 9.599 9.599 9.171 0.428 RESID 488 (K): N 119.097 119.097 128.442 -9.345 RESID 488 (K): HA 4.448 4.448 4.295 0.153 RESID 488 (K): CA 55.221 55.221 54.646 0.575 RESID 488 (K): CB 35.636 35.636 32.938 2.698 RESID 488 (K): H 8.702 8.702 9.073 -0.371 RESID 489 (D): N 130.255 130.255 128.291 1.964 RESID 489 (D): HA 4.377 4.377 4.267 0.110 RESID 489 (D): CA 55.843 55.843 55.420 0.423 RESID 489 (D): CB 40.211 40.211 39.910 0.301 RESID 489 (D): H 9.895 9.895 8.785 1.110 RESID 490 (G): N 101.682 101.682 103.178 -1.496 RESID 490 (G): CA 45.394 45.394 44.941 0.453 RESID 490 (G): H 8.673 8.673 8.579 0.094 RESID 491 (V): N 123.371 123.371 124.213 -0.842 RESID 491 (V): HA 4.197 4.197 4.026 0.171 RESID 491 (V): CA 61.597 61.597 62.773 -1.177 RESID 491 (V): CB 33.598 33.598 32.194 1.404 RESID 491 (V): H 7.954 7.954 8.003 -0.049 RESID 492 (E): N 127.934 127.934 129.262 -1.328 RESID 492 (E): HA 4.410 4.410 4.789 -0.379 RESID 492 (E): CA 57.649 57.649 54.950 2.699 RESID 492 (E): CB 29.242 29.242 31.059 -1.817 RESID 492 (E): H 8.781 8.781 8.581 0.200 RESID 493 (L): N 127.787 127.787 126.560 1.227 RESID 493 (L): HA 4.591 4.591 4.734 -0.143 RESID 493 (L): CA 54.628 54.628 54.469 0.159 RESID 493 (L): CB 41.823 41.823 42.503 -0.680 RESID 493 (L): H 8.934 8.934 8.125 0.809 RESID 494 (T): N 114.564 114.564 111.133 3.431 RESID 494 (T): HA 4.238 4.238 4.707 -0.469 RESID 494 (T): CA 61.209 61.209 60.122 1.087 RESID 494 (T): CB 70.420 70.420 70.896 -0.476 RESID 494 (T): H 8.338 8.338 9.219 -0.881 RESID 495 (R): N 121.286 121.286 120.687 0.599 RESID 495 (R): HA 4.421 4.421 4.323 0.098 RESID 495 (R): CA 56.805 56.805 58.950 -2.145 RESID 495 (R): CB 30.014 30.014 30.359 -0.345 RESID 495 (R): H 8.580 8.580 8.765 -0.185 RESID 496 (E): N 120.070 120.070 119.677 0.393 RESID 496 (E): HA 4.341 4.341 4.399 -0.058 RESID 496 (E): CA 57.093 57.093 55.598 1.495 RESID 496 (E): CB 29.927 29.927 28.541 1.386 RESID 496 (E): H 8.304 8.304 8.533 -0.229 RESID 497 (E): N 120.611 120.611 119.618 0.993 RESID 497 (E): HA 4.390 4.390 4.369 0.021 RESID 497 (E): CA 56.781 56.781 56.524 0.257 RESID 497 (E): CB 29.722 29.722 30.605 -0.883 RESID 497 (E): H 8.181 8.181 7.512 0.669 RESID 498 (T): N 113.761 113.761 115.330 -1.569 RESID 498 (T): HA 4.519 4.519 4.114 0.405 RESID 498 (T): CA 61.768 61.768 62.650 -0.882 RESID 498 (T): CB 69.893 69.893 69.380 0.513 RESID 498 (T): H 8.077 8.077 8.200 -0.123 RESID 499 (F): N 119.315 119.315 121.663 -2.348 RESID 499 (F): HA 4.571 4.571 4.353 0.218 RESID 499 (F): CA 58.469 58.469 56.398 2.071 RESID 499 (F): CB 38.648 38.648 37.861 0.787 RESID 499 (F): H 8.089 8.089 8.000 0.089 RESID 500 (K): N 120.851 120.851 120.794 0.057 RESID 500 (K): HA 4.146 4.146 3.979 0.167 RESID 500 (K): CA 57.814 57.814 58.113 -0.299 RESID 500 (K): CB 33.603 33.603 33.195 0.408 RESID 500 (K): H 8.100 8.100 7.414 0.686 RESID 501 (Y): N 114.551 114.551 113.411 1.140 RESID 501 (Y): HA 4.782 4.782 5.347 -0.565 RESID 501 (Y): CA 55.002 55.002 54.581 0.421 RESID 501 (Y): CB 41.643 41.643 40.150 1.493 RESID 501 (Y): H 7.259 7.259 7.264 -0.005 RESID 502 (W): N 119.304 119.304 123.537 -4.233 RESID 502 (W): HA 5.351 5.351 5.026 0.325 RESID 502 (W): CA 55.377 55.377 54.484 0.893 RESID 502 (W): CB 30.599 30.599 31.616 -1.016 RESID 502 (W): H 8.399 8.399 9.154 -0.755 RESID 503 (F): N 119.216 119.216 116.243 2.973 RESID 503 (F): HA 5.382 5.382 5.839 -0.457 RESID 503 (F): CA 54.961 54.961 55.022 -0.061 RESID 503 (F): CB 41.607 41.607 42.142 -0.535 RESID 503 (F): H 8.840 8.840 7.966 0.874 RESID 504 (K): N 120.145 120.145 121.041 -0.896 RESID 504 (K): HA 4.887 4.887 4.752 0.135 RESID 504 (K): CA 55.586 55.586 54.739 0.847 RESID 504 (K): CB 36.415 36.415 36.210 0.205 RESID 504 (K): H 8.870 8.870 9.255 -0.385 RESID 505 (K): N 126.170 126.170 121.779 4.391 RESID 505 (K): HA 4.901 4.901 4.948 -0.047 RESID 505 (K): CA 55.352 55.352 54.758 0.594 RESID 505 (K): CB 34.907 34.907 33.907 1.000 RESID 505 (K): H 8.838 8.838 8.494 0.344 RESID 506 (D): N 125.883 125.883 124.264 1.619 RESID 506 (D): HA 4.839 4.839 4.799 0.040 RESID 506 (D): CA 52.564 52.564 54.000 -1.436 RESID 506 (D): CB 41.961 41.961 41.776 0.185 RESID 506 (D): H 8.947 8.947 8.511 0.436 RESID 507 (G): N 114.432 114.432 114.646 -0.214 RESID 507 (G): CA 47.615 47.615 46.515 1.100 RESID 507 (G): H 9.004 9.004 8.334 0.670 RESID 508 (Q): N 128.557 128.557 123.137 5.420 RESID 508 (Q): HA 4.119 4.119 4.219 -0.100 RESID 508 (Q): CA 57.237 57.237 55.522 1.715 RESID 508 (Q): CB 29.867 29.867 28.564 1.303 RESID 508 (Q): H 9.448 9.448 8.438 1.010 RESID 509 (R): N 120.332 120.332 120.244 0.088 RESID 509 (R): HA 4.986 4.986 4.672 0.314 RESID 509 (R): CA 56.146 56.146 55.352 0.794 RESID 509 (R): CB 32.012 32.012 32.849 -0.837 RESID 509 (R): H 8.215 8.215 8.013 0.202 RESID 510 (H): N 122.773 122.773 119.461 3.312 RESID 510 (H): HA 5.136 5.136 5.389 -0.253 RESID 510 (H): CA 56.449 56.449 55.258 1.191 RESID 510 (H): CB 35.290 35.290 33.048 2.242 RESID 510 (H): H 8.786 8.786 9.162 -0.376 RESID 511 (H): N 119.128 119.128 122.847 -3.719 RESID 511 (H): HA 6.075 6.075 5.422 0.653 RESID 511 (H): CA 53.818 53.818 55.011 -1.194 RESID 511 (H): CB 33.422 33.422 32.008 1.414 RESID 511 (H): H 9.269 9.269 9.601 -0.333 RESID 512 (L): N 125.504 125.504 128.187 -2.683 RESID 512 (L): HA 4.384 4.384 4.974 -0.590 RESID 512 (L): CA 54.196 54.196 53.690 0.506 RESID 512 (L): CB 42.275 42.275 43.355 -1.080 RESID 512 (L): H 8.345 8.345 9.219 -0.874 RESID 513 (I): N 127.867 127.867 128.978 -1.111 RESID 513 (I): HA 4.907 4.907 4.421 0.486 RESID 513 (I): CA 59.524 59.524 60.620 -1.096 RESID 513 (I): CB 40.044 40.044 38.884 1.160 RESID 513 (I): H 8.776 8.776 9.543 -0.767 RESID 514 (I): N 125.882 125.882 129.359 -3.477 RESID 514 (I): HA 4.354 4.354 4.373 -0.019 RESID 514 (I): CA 60.058 60.058 61.182 -1.124 RESID 514 (I): CB 39.802 39.802 38.104 1.698 RESID 514 (I): H 8.777 8.777 8.985 -0.208 RESID 515 (N): N 124.270 124.270 125.909 -1.639 RESID 515 (N): HA 4.277 4.277 4.550 -0.273 RESID 515 (N): CA 57.166 57.166 55.735 1.431 RESID 515 (N): CB 38.944 38.944 39.264 -0.320 RESID 515 (N): H 8.068 8.068 8.867 -0.799 RESID 516 (E): N 117.624 117.624 117.965 -0.341 RESID 516 (E): HA 3.841 3.841 4.582 -0.741 RESID 516 (E): CA 55.032 55.032 55.636 -0.604 RESID 516 (E): CB 31.030 31.030 32.296 -1.266 RESID 516 (E): H 8.320 8.320 7.479 0.841 RESID 517 (A): N 125.884 125.884 128.962 -3.078 RESID 517 (A): HA 4.186 4.186 4.337 -0.151 RESID 517 (A): CA 53.726 53.726 53.249 0.477 RESID 517 (A): CB 18.902 18.902 20.144 -1.242 RESID 517 (A): H 8.735 8.735 9.099 -0.364 RESID 518 (M): N 123.090 123.090 121.239 1.851 RESID 518 (M): HA 4.888 4.888 4.766 0.122 RESID 518 (M): CA 53.006 53.006 53.948 -0.942 RESID 518 (M): CB 36.535 36.535 36.276 0.258 RESID 518 (M): H 9.831 9.831 9.818 0.013 RESID 519 (L): N 123.171 123.171 123.993 -0.822 RESID 519 (L): HA 3.846 3.846 4.069 -0.223 RESID 519 (L): CA 59.407 59.407 58.309 1.097 RESID 519 (L): CB 40.967 40.967 40.895 0.072 RESID 519 (L): H 9.108 9.108 8.801 0.307 RESID 520 (E): N 115.409 115.409 118.283 -2.874 RESID 520 (E): HA 4.257 4.257 3.980 0.277 RESID 520 (E): CA 58.537 58.537 59.267 -0.730 RESID 520 (E): CB 28.123 28.123 28.474 -0.351 RESID 520 (E): H 9.118 9.118 8.860 0.258 RESID 521 (D): N 117.154 117.154 119.023 -1.869 RESID 521 (D): HA 4.692 4.692 4.830 -0.138 RESID 521 (D): CA 56.134 56.134 56.339 -0.205 RESID 521 (D): CB 41.053 41.053 40.590 0.463 RESID 521 (D): H 8.114 8.114 7.850 0.264 RESID 522 (A): N 123.368 123.368 119.826 3.542 RESID 522 (A): HA 4.159 4.159 4.499 -0.340 RESID 522 (A): CA 53.689 53.689 52.838 0.851 RESID 522 (A): CB 19.915 19.915 19.393 0.522 RESID 522 (A): H 7.572 7.572 7.627 -0.055 RESID 523 (G): N 107.946 107.946 106.846 1.100 RESID 523 (G): CA 45.093 45.093 43.934 1.159 RESID 523 (G): H 8.509 8.509 7.498 1.011 RESID 524 (H): N 119.840 119.840 120.437 -0.597 RESID 524 (H): HA 5.290 5.290 4.505 0.785 RESID 524 (H): CA 56.034 56.034 55.932 0.102 RESID 524 (H): CB 30.145 30.145 29.794 0.351 RESID 524 (H): H 9.142 9.142 8.279 0.863 RESID 525 (Y): N 127.518 127.518 126.099 1.419 RESID 525 (Y): HA 5.218 5.218 5.226 -0.008 RESID 525 (Y): CA 57.358 57.358 57.690 -0.331 RESID 525 (Y): CB 40.926 40.926 39.488 1.438 RESID 525 (Y): H 9.590 9.590 8.262 1.328 RESID 526 (A): N 121.840 121.840 125.735 -3.895 RESID 526 (A): HA 5.608 5.608 5.281 0.327 RESID 526 (A): CA 49.627 49.627 49.859 -0.232 RESID 526 (A): CB 24.176 24.176 22.358 1.818 RESID 526 (A): H 9.116 9.116 9.359 -0.243 RESID 527 (L): N 121.819 121.819 125.309 -3.490 RESID 527 (L): HA 4.564 4.564 5.429 -0.865 RESID 527 (L): CA 53.112 53.112 52.855 0.257 RESID 527 (L): CB 42.995 42.995 44.383 -1.388 RESID 527 (L): H 8.177 8.177 9.115 -0.938 RESID 528 (C): N 122.918 122.918 127.292 -4.374 RESID 528 (C): HA 4.995 4.995 4.918 0.077 RESID 528 (C): CA 57.302 57.302 56.807 0.495 RESID 528 (C): CB 29.928 29.928 30.072 -0.144 RESID 528 (C): H 8.991 8.991 8.517 0.474 RESID 529 (T): N 116.311 116.311 119.033 -2.722 RESID 529 (T): HA 4.717 4.717 4.822 -0.105 RESID 529 (T): CA 59.605 59.605 59.492 0.112 RESID 529 (T): CB 71.228 71.228 71.274 -0.046 RESID 529 (T): H 8.688 8.688 8.844 -0.156 RESID 530 (S): N 115.043 115.043 115.405 -0.362 RESID 530 (S): HA 4.284 4.284 4.345 -0.061 RESID 530 (S): CA 59.975 59.975 60.054 -0.079 RESID 530 (S): CB 62.698 62.698 63.073 -0.375 RESID 530 (S): H 9.371 9.371 8.670 0.701 RESID 531 (G): N 108.631 108.631 108.987 -0.356 RESID 531 (G): CA 45.295 45.295 44.904 0.391 RESID 531 (G): H 8.173 8.173 7.433 0.740 RESID 532 (G): N 109.029 109.029 107.773 1.256 RESID 532 (G): CA 45.389 45.389 44.087 1.302 RESID 532 (G): H 7.540 7.540 7.903 -0.363 RESID 533 (Q): N 116.724 116.724 119.280 -2.556 RESID 533 (Q): HA 5.357 5.357 5.118 0.239 RESID 533 (Q): CA 54.682 54.682 54.936 -0.254 RESID 533 (Q): CB 32.353 32.353 32.214 0.140 RESID 533 (Q): H 8.309 8.309 8.387 -0.078 RESID 534 (A): N 126.868 126.868 129.893 -3.025 RESID 534 (A): HA 4.870 4.870 4.817 0.053 RESID 534 (A): CA 50.764 50.764 50.522 0.242 RESID 534 (A): CB 22.046 22.046 20.804 1.242 RESID 534 (A): H 8.876 8.876 9.115 -0.239 RESID 535 (L): N 122.735 122.735 126.665 -3.930 RESID 535 (L): HA 5.401 5.401 5.074 0.327 RESID 535 (L): CA 54.530 54.530 53.912 0.618 RESID 535 (L): CB 46.423 46.423 44.539 1.883 RESID 535 (L): H 8.445 8.445 8.735 -0.290 RESID 536 (A): N 125.503 125.503 129.759 -4.256 RESID 536 (A): HA 4.758 4.758 4.789 -0.031 RESID 536 (A): CA 51.975 51.975 50.955 1.020 RESID 536 (A): CB 24.534 24.534 21.754 2.780 RESID 536 (A): H 9.375 9.375 9.042 0.333 RESID 537 (E): N 121.939 121.939 123.631 -1.692 RESID 537 (E): HA 4.942 4.942 4.538 0.404 RESID 537 (E): CA 55.059 55.059 54.993 0.066 RESID 537 (E): CB 31.991 31.991 30.027 1.964 RESID 537 (E): H 9.320 9.320 8.632 0.688 RESID 538 (L): N 125.030 125.030 126.810 -1.780 RESID 538 (L): HA 5.372 5.372 4.714 0.658 RESID 538 (L): CA 53.663 53.663 54.376 -0.713 RESID 538 (L): CB 45.180 45.180 44.559 0.621 RESID 538 (L): H 9.306 9.306 8.674 0.632 RESID 539 (I): N 130.825 130.825 126.894 3.931 RESID 539 (I): HA 4.304 4.304 4.407 -0.103 RESID 539 (I): CA 61.221 61.221 60.780 0.441 RESID 539 (I): CB 39.938 39.938 39.088 0.850 RESID 539 (I): H 8.908 8.908 8.608 0.300 RESID 540 (V): N 125.447 125.447 127.409 -1.962 RESID 540 (V): HA 4.806 4.806 5.128 -0.322 RESID 540 (V): CA 60.340 60.340 59.316 1.024 RESID 540 (V): CB 33.794 33.794 34.243 -0.449 RESID 540 (V): H 7.890 7.890 8.580 -0.690 RESID 541 (Q): N 126.060 126.060 127.562 -1.502 RESID 541 (Q): HA 4.652 4.652 4.707 -0.055 RESID 541 (Q): CA 54.441 54.441 53.968 0.473 RESID 541 (Q): CB 30.994 30.994 31.316 -0.322 RESID 541 (Q): H 9.089 9.089 8.776 0.313 RESID 542 (E): N 122.213 122.213 122.480 -0.267 RESID 542 (E): HA 4.340 4.340 4.310 0.030 RESID 542 (E): CA 57.168 57.168 56.904 0.264 RESID 542 (E): CB 32.061 32.061 30.564 1.498 RESID 542 (E): H 8.763 8.763 8.722 0.041 N HA C CA CB H RESID 452 (M): 0.688 ----- ----- ----- -0.326 -0.156 RESID 453 (P): ----- 0.179 ----- 0.139 0.225 ----- RESID 454 (V): 0.450 -0.059 ----- 0.223 1.199 -0.525 RESID 455 (L): 0.979 0.058 ----- -1.242 0.504 0.752 RESID 456 (I): -0.342 0.004 ----- 0.920 0.289 0.019 RESID 457 (T): -1.655 -0.050 ----- -1.185 -1.933 -0.320 RESID 458 (R): 0.991 -0.025 ----- 1.450 2.269 -0.136 RESID 459 (P): ----- -0.138 ----- -0.006 0.325 ----- RESID 460 (L): -5.916 0.045 ----- 1.155 2.363 -2.053 RESID 461 (E): -0.081 0.534 ----- -2.131 2.873 -0.352 RESID 462 (D): -0.287 0.435 ----- 0.897 -0.428 0.005 RESID 463 (Q): -2.404 0.423 ----- -0.866 3.051 0.897 RESID 464 (L): 3.688 0.112 ----- -0.071 0.660 0.069 RESID 465 (V): -2.910 0.174 ----- -1.032 -0.100 -0.232 RESID 466 (M): 0.754 0.316 ----- -1.387 -1.056 0.029 RESID 467 (V): -1.101 -0.081 ----- 0.208 0.415 -0.101 RESID 468 (G): 3.506 ----- ----- 0.000 ----- 1.091 RESID 469 (Q): 0.931 0.024 ----- 1.039 0.115 0.528 RESID 470 (R): 0.759 -0.006 ----- -0.307 0.535 -0.442 RESID 471 (V): 1.336 -0.136 ----- -0.259 -0.711 0.605 RESID 472 (E): 2.742 0.259 ----- -0.022 -0.454 0.267 RESID 473 (F): 2.067 -0.001 ----- 0.475 1.734 -0.028 RESID 474 (E): -4.783 0.687 ----- -0.597 2.219 -0.502 RESID 475 (C): -1.456 -0.154 ----- -0.678 -0.626 0.315 RESID 476 (E): -3.629 0.680 ----- 0.611 0.490 -0.070 RESID 477 (V): -4.690 0.538 ----- -1.113 0.465 0.655 RESID 478 (S): -4.395 -0.456 ----- 0.639 -0.273 -0.030 RESID 479 (E): -4.244 0.385 ----- -0.202 2.008 -1.184 RESID 480 (E): -0.916 0.036 ----- 1.242 -0.506 0.650 RESID 481 (G): ----- ----- ----- 0.484 ----- ----- RESID 482 (A): -1.401 -0.082 ----- 1.002 0.858 -0.502 RESID 483 (Q): -4.038 0.105 ----- 0.283 -1.717 -0.125 RESID 484 (V): 5.851 0.395 ----- -0.265 0.175 0.543 RESID 485 (K): -1.903 0.152 ----- 0.356 1.450 -0.103 RESID 486 (W): -1.918 0.888 ----- -0.207 1.656 0.112 RESID 487 (L): -4.469 -0.027 ----- -0.036 0.456 0.428 RESID 488 (K): -9.345 0.153 ----- 0.575 2.698 -0.371 RESID 489 (D): 1.964 0.110 ----- 0.423 0.301 1.110 RESID 490 (G): -1.496 ----- ----- 0.453 ----- 0.094 RESID 491 (V): -0.842 0.171 ----- -1.177 1.404 -0.049 RESID 492 (E): -1.328 -0.379 ----- 2.699 -1.817 0.200 RESID 493 (L): 1.227 -0.143 ----- 0.159 -0.680 0.809 RESID 494 (T): 3.431 -0.469 ----- 1.087 -0.476 -0.881 RESID 495 (R): 0.599 0.098 ----- -2.145 -0.345 -0.185 RESID 496 (E): 0.393 -0.058 ----- 1.495 1.386 -0.229 RESID 497 (E): 0.993 0.021 ----- 0.257 -0.883 0.669 RESID 498 (T): -1.569 0.405 ----- -0.882 0.513 -0.123 RESID 499 (F): -2.348 0.218 ----- 2.071 0.787 0.089 RESID 500 (K): 0.057 0.167 ----- -0.299 0.408 0.686 RESID 501 (Y): 1.140 -0.565 ----- 0.421 1.493 -0.005 RESID 502 (W): -4.233 0.325 ----- 0.893 -1.016 -0.755 RESID 503 (F): 2.973 -0.457 ----- -0.061 -0.535 0.874 RESID 504 (K): -0.896 0.135 ----- 0.847 0.205 -0.385 RESID 505 (K): 4.391 -0.047 ----- 0.594 1.000 0.344 RESID 506 (D): 1.619 0.040 ----- -1.436 0.185 0.436 RESID 507 (G): -0.214 ----- ----- 1.100 ----- 0.670 RESID 508 (Q): 5.420 -0.100 ----- 1.715 1.303 1.010 RESID 509 (R): 0.088 0.314 ----- 0.794 -0.837 0.202 RESID 510 (H): 3.312 -0.253 ----- 1.191 2.242 -0.376 RESID 511 (H): -3.719 0.653 ----- -1.194 1.414 -0.333 RESID 512 (L): -2.683 -0.590 ----- 0.506 -1.080 -0.874 RESID 513 (I): -1.111 0.486 ----- -1.096 1.160 -0.767 RESID 514 (I): -3.477 -0.019 ----- -1.124 1.698 -0.208 RESID 515 (N): -1.639 -0.273 ----- 1.431 -0.320 -0.799 RESID 516 (E): -0.341 -0.741 ----- -0.604 -1.266 0.841 RESID 517 (A): -3.078 -0.151 ----- 0.477 -1.242 -0.364 RESID 518 (M): 1.851 0.122 ----- -0.942 0.258 0.013 RESID 519 (L): -0.822 -0.223 ----- 1.097 0.072 0.307 RESID 520 (E): -2.874 0.277 ----- -0.730 -0.351 0.258 RESID 521 (D): -1.869 -0.138 ----- -0.205 0.463 0.264 RESID 522 (A): 3.542 -0.340 ----- 0.851 0.522 -0.055 RESID 523 (G): 1.100 ----- ----- 1.159 ----- 1.011 RESID 524 (H): -0.597 0.785 ----- 0.102 0.351 0.863 RESID 525 (Y): 1.419 -0.008 ----- -0.331 1.438 1.328 RESID 526 (A): -3.895 0.327 ----- -0.232 1.818 -0.243 RESID 527 (L): -3.490 -0.865 ----- 0.257 -1.388 -0.938 RESID 528 (C): -4.374 0.077 ----- 0.495 -0.144 0.474 RESID 529 (T): -2.722 -0.105 ----- 0.112 -0.046 -0.156 RESID 530 (S): -0.362 -0.061 ----- -0.079 -0.375 0.701 RESID 531 (G): -0.356 ----- ----- 0.391 ----- 0.740 RESID 532 (G): 1.256 ----- ----- 1.302 ----- -0.363 RESID 533 (Q): -2.556 0.239 ----- -0.254 0.140 -0.078 RESID 534 (A): -3.025 0.053 ----- 0.242 1.242 -0.239 RESID 535 (L): -3.930 0.327 ----- 0.618 1.883 -0.290 RESID 536 (A): -4.256 -0.031 ----- 1.020 2.780 0.333 RESID 537 (E): -1.692 0.404 ----- 0.066 1.964 0.688 RESID 538 (L): -1.780 0.658 ----- -0.713 0.621 0.632 RESID 539 (I): 3.931 -0.103 ----- 0.441 0.850 0.300 RESID 540 (V): -1.962 -0.322 ----- 1.024 -0.449 -0.690 RESID 541 (Q): -1.502 -0.055 ----- 0.473 -0.322 0.313 RESID 542 (E): -0.267 0.030 ----- 0.264 1.498 0.041 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 88 Average Difference: 0.770 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 98 Average Difference: -0.087 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 91 Average Difference: -0.174 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 85 Average Difference: -0.457 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 88 Average Difference: -0.076 +/- 0.581 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.644 0.022 RESID 451 (H): CA 56.039 56.039 55.881 0.158 RESID 451 (H): CB 30.388 30.388 29.063 1.325 RESID 452 (M): N 123.092 123.092 124.128 -1.036 RESID 452 (M): CB 32.012 32.012 32.722 -0.710 RESID 452 (M): H 8.328 8.328 7.983 0.345 RESID 453 (P): HA 4.316 4.316 4.428 -0.112 RESID 453 (P): CA 62.807 62.807 62.655 0.152 RESID 453 (P): CB 32.230 32.230 32.355 -0.126 RESID 454 (V): N 122.113 122.113 121.309 0.804 RESID 454 (V): HA 3.762 3.762 3.997 -0.235 RESID 454 (V): CA 63.093 63.093 62.804 0.289 RESID 454 (V): CB 32.192 32.192 32.708 -0.516 RESID 454 (V): H 7.806 7.806 8.227 -0.421 RESID 455 (L): N 129.322 129.322 130.273 -0.951 RESID 455 (L): HA 4.459 4.459 4.481 -0.022 RESID 455 (L): CA 53.133 53.133 54.547 -1.414 RESID 455 (L): CB 43.699 43.699 42.416 1.283 RESID 455 (L): H 8.586 8.586 8.352 0.234 RESID 456 (I): N 120.924 120.924 123.510 -2.586 RESID 456 (I): HA 4.259 4.259 4.226 0.033 RESID 456 (I): CA 60.937 60.937 60.070 0.867 RESID 456 (I): CB 36.860 36.860 37.033 -0.173 RESID 456 (I): H 8.519 8.519 8.515 0.004 RESID 457 (T): N 120.896 120.896 123.766 -2.870 RESID 457 (T): HA 4.297 4.297 4.265 0.032 RESID 457 (T): CA 62.783 62.783 63.602 -0.819 RESID 457 (T): CB 67.927 67.927 69.553 -1.626 RESID 457 (T): H 8.671 8.671 8.898 -0.227 RESID 458 (R): N 122.706 122.706 121.322 1.384 RESID 458 (R): HA 4.931 4.931 4.844 0.087 RESID 458 (R): CA 53.816 53.816 52.529 1.287 RESID 458 (R): CB 32.443 32.443 30.985 1.458 RESID 458 (R): H 7.576 7.576 7.488 0.088 RESID 459 (P): HA 4.315 4.315 4.665 -0.350 RESID 459 (P): CA 62.763 62.763 62.313 0.450 RESID 459 (P): CB 32.644 32.644 32.438 0.206 RESID 460 (L): N 115.406 115.406 121.179 -5.773 RESID 460 (L): HA 4.575 4.575 4.627 -0.052 RESID 460 (L): CA 55.114 55.114 53.791 1.323 RESID 460 (L): CB 45.383 45.383 42.723 2.660 RESID 460 (L): H 6.134 6.134 8.293 -2.159 RESID 461 (E): N 120.629 120.629 120.248 0.381 RESID 461 (E): HA 4.826 4.826 4.261 0.565 RESID 461 (E): CA 54.846 54.846 56.844 -1.998 RESID 461 (E): CB 32.513 32.513 29.480 3.033 RESID 461 (E): H 8.409 8.409 8.768 -0.359 RESID 462 (D): N 122.487 122.487 122.682 -0.195 RESID 462 (D): HA 5.043 5.043 4.547 0.496 RESID 462 (D): CA 55.551 55.551 54.529 1.022 RESID 462 (D): CB 41.180 41.180 41.302 -0.122 RESID 462 (D): H 8.603 8.603 8.590 0.013 RESID 463 (Q): N 117.119 117.119 119.545 -2.426 RESID 463 (Q): HA 4.687 4.687 4.303 0.384 RESID 463 (Q): CA 54.383 54.383 55.208 -0.825 RESID 463 (Q): CB 33.212 33.212 29.746 3.466 RESID 463 (Q): H 8.785 8.785 7.671 1.114 RESID 464 (L): N 127.523 127.523 124.567 2.956 RESID 464 (L): HA 5.337 5.337 4.867 0.470 RESID 464 (L): CA 54.511 54.511 54.727 -0.215 RESID 464 (L): CB 44.048 44.048 43.290 0.758 RESID 464 (L): H 8.420 8.420 8.375 0.045 RESID 465 (V): N 119.244 119.244 122.761 -3.517 RESID 465 (V): HA 4.796 4.796 4.626 0.170 RESID 465 (V): CA 58.546 58.546 59.739 -1.193 RESID 465 (V): CB 36.136 36.136 36.132 0.004 RESID 465 (V): H 8.730 8.730 8.621 0.109 RESID 466 (M): N 119.234 119.234 118.656 0.578 RESID 466 (M): HA 5.269 5.269 5.201 0.068 RESID 466 (M): CA 52.842 52.842 53.079 -0.237 RESID 466 (M): CB 33.563 33.563 34.323 -0.760 RESID 466 (M): H 8.099 8.099 8.138 -0.039 RESID 467 (V): N 119.519 119.519 121.054 -1.535 RESID 467 (V): HA 3.457 3.457 3.738 -0.281 RESID 467 (V): CA 64.434 64.434 64.016 0.418 RESID 467 (V): CB 32.220 32.220 31.557 0.663 RESID 467 (V): H 7.917 7.917 8.451 -0.534 RESID 468 (G): N 115.365 115.365 115.754 -0.389 RESID 468 (G): CA 44.814 44.814 44.910 -0.096 RESID 468 (G): H 9.845 9.845 8.708 1.137 RESID 469 (Q): N 120.329 120.329 117.475 2.854 RESID 469 (Q): HA 4.433 4.433 4.627 -0.194 RESID 469 (Q): CA 55.841 55.841 53.425 2.416 RESID 469 (Q): CB 30.198 30.198 30.993 -0.795 RESID 469 (Q): H 7.984 7.984 7.538 0.446 RESID 470 (R): N 122.940 122.940 122.427 0.513 RESID 470 (R): HA 4.603 4.603 4.483 0.120 RESID 470 (R): CA 55.873 55.873 56.255 -0.382 RESID 470 (R): CB 31.614 31.614 30.986 0.628 RESID 470 (R): H 8.138 8.138 8.569 -0.431 RESID 471 (V): N 127.100 127.100 125.577 1.523 RESID 471 (V): HA 4.135 4.135 4.231 -0.096 RESID 471 (V): CA 60.424 60.424 60.883 -0.459 RESID 471 (V): CB 34.725 34.725 35.412 -0.687 RESID 471 (V): H 8.869 8.869 8.017 0.852 RESID 472 (E): N 126.220 126.220 122.886 3.334 RESID 472 (E): HA 5.096 5.096 4.723 0.373 RESID 472 (E): CA 54.644 54.644 54.725 -0.081 RESID 472 (E): CB 32.890 32.890 33.712 -0.822 RESID 472 (E): H 8.601 8.601 8.159 0.442 RESID 473 (F): N 125.641 125.641 122.771 2.870 RESID 473 (F): HA 4.747 4.747 4.749 -0.002 RESID 473 (F): CA 57.513 57.513 57.030 0.483 RESID 473 (F): CB 41.975 41.975 40.770 1.204 RESID 473 (F): H 9.275 9.275 9.226 0.049 RESID 474 (E): N 120.663 120.663 124.526 -3.863 RESID 474 (E): HA 5.369 5.369 5.050 0.319 RESID 474 (E): CA 54.976 54.976 54.385 0.591 RESID 474 (E): CB 32.849 32.849 30.573 2.276 RESID 474 (E): H 8.452 8.452 8.739 -0.287 RESID 475 (C): N 121.477 121.477 122.536 -1.059 RESID 475 (C): HA 4.818 4.818 4.940 -0.122 RESID 475 (C): CA 56.706 56.706 57.048 -0.342 RESID 475 (C): CB 30.937 30.937 30.583 0.354 RESID 475 (C): H 9.015 9.015 9.221 -0.206 RESID 476 (E): N 123.383 123.383 124.880 -1.497 RESID 476 (E): HA 5.522 5.522 5.324 0.198 RESID 476 (E): CA 55.076 55.076 54.294 0.782 RESID 476 (E): CB 33.796 33.796 32.681 1.115 RESID 476 (E): H 8.574 8.574 8.604 -0.030 RESID 477 (V): N 116.481 116.481 117.210 -0.729 RESID 477 (V): HA 5.430 5.430 4.981 0.449 RESID 477 (V): CA 58.827 58.827 59.083 -0.256 RESID 477 (V): CB 34.087 34.087 34.110 -0.023 RESID 477 (V): H 8.739 8.739 8.693 0.046 RESID 478 (S): N 111.234 111.234 115.508 -4.274 RESID 478 (S): HA 4.072 4.072 4.348 -0.276 RESID 478 (S): CA 60.984 60.984 60.297 0.687 RESID 478 (S): CB 63.568 63.568 63.849 -0.281 RESID 478 (S): H 8.779 8.779 8.504 0.275 RESID 479 (E): N 116.983 116.983 121.230 -4.247 RESID 479 (E): HA 4.872 4.872 4.403 0.469 RESID 479 (E): CA 54.615 54.615 55.492 -0.877 RESID 479 (E): CB 33.654 33.654 30.740 2.914 RESID 479 (E): H 6.800 6.800 8.083 -1.283 RESID 480 (E): N 124.422 124.422 127.398 -2.976 RESID 480 (E): HA 4.405 4.405 4.199 0.206 RESID 480 (E): CA 57.861 57.861 56.957 0.904 RESID 480 (E): CB 29.787 29.787 29.957 -0.171 RESID 480 (E): H 9.243 9.243 8.881 0.362 RESID 481 (G): CA 45.916 45.916 44.885 1.031 RESID 482 (A): N 121.277 121.277 125.744 -4.467 RESID 482 (A): HA 4.513 4.513 4.451 0.062 RESID 482 (A): CA 52.243 52.243 51.884 0.359 RESID 482 (A): CB 20.653 20.653 19.106 1.547 RESID 482 (A): H 7.449 7.449 7.503 -0.054 RESID 483 (Q): N 121.318 121.318 124.395 -3.077 RESID 483 (Q): HA 4.481 4.481 4.444 0.037 RESID 483 (Q): CA 55.471 55.471 55.158 0.313 RESID 483 (Q): CB 28.077 28.077 29.863 -1.786 RESID 483 (Q): H 8.541 8.541 8.519 0.022 RESID 484 (V): N 118.395 118.395 114.846 3.549 RESID 484 (V): HA 4.919 4.919 4.689 0.230 RESID 484 (V): CA 58.491 58.491 59.209 -0.718 RESID 484 (V): CB 34.518 34.518 34.466 0.052 RESID 484 (V): H 8.283 8.283 7.863 0.420 RESID 485 (K): N 119.957 119.957 123.221 -3.264 RESID 485 (K): HA 4.594 4.594 4.638 -0.044 RESID 485 (K): CA 55.038 55.038 53.868 1.169 RESID 485 (K): CB 36.678 36.678 36.205 0.473 RESID 485 (K): H 8.039 8.039 8.504 -0.465 RESID 486 (W): N 123.677 123.677 124.219 -0.542 RESID 486 (W): HA 5.608 5.608 4.966 0.642 RESID 486 (W): CA 55.766 55.766 56.374 -0.608 RESID 486 (W): CB 32.033 32.033 31.010 1.023 RESID 486 (W): H 8.767 8.767 8.527 0.240 RESID 487 (L): N 121.292 121.292 124.010 -2.718 RESID 487 (L): HA 5.199 5.199 4.806 0.393 RESID 487 (L): CA 53.645 53.645 53.635 0.010 RESID 487 (L): CB 46.241 46.241 45.883 0.358 RESID 487 (L): H 9.599 9.599 9.159 0.440 RESID 488 (K): N 119.097 119.097 127.819 -8.722 RESID 488 (K): HA 4.448 4.448 4.525 -0.077 RESID 488 (K): CA 55.221 55.221 54.838 0.383 RESID 488 (K): CB 35.636 35.636 33.427 2.209 RESID 488 (K): H 8.702 8.702 9.051 -0.349 RESID 489 (D): N 130.255 130.255 128.225 2.030 RESID 489 (D): HA 4.377 4.377 4.255 0.122 RESID 489 (D): CA 55.843 55.843 55.503 0.340 RESID 489 (D): CB 40.211 40.211 40.017 0.194 RESID 489 (D): H 9.895 9.895 9.155 0.740 RESID 490 (G): N 101.682 101.682 103.591 -1.909 RESID 490 (G): CA 45.394 45.394 45.083 0.312 RESID 490 (G): H 8.673 8.673 8.640 0.033 RESID 491 (V): N 123.371 123.371 123.653 -0.282 RESID 491 (V): HA 4.197 4.197 4.107 0.090 RESID 491 (V): CA 61.597 61.597 61.729 -0.132 RESID 491 (V): CB 33.598 33.598 32.746 0.852 RESID 491 (V): H 7.954 7.954 7.888 0.066 RESID 492 (E): N 127.934 127.934 127.789 0.145 RESID 492 (E): HA 4.410 4.410 4.407 0.003 RESID 492 (E): CA 57.649 57.649 56.022 1.627 RESID 492 (E): CB 29.242 29.242 30.836 -1.594 RESID 492 (E): H 8.781 8.781 8.628 0.153 RESID 493 (L): N 127.787 127.787 125.205 2.582 RESID 493 (L): HA 4.591 4.591 4.965 -0.374 RESID 493 (L): CA 54.628 54.628 53.333 1.295 RESID 493 (L): CB 41.823 41.823 43.532 -1.708 RESID 493 (L): H 8.934 8.934 8.030 0.904 RESID 494 (T): N 114.564 114.564 110.335 4.229 RESID 494 (T): HA 4.238 4.238 4.641 -0.403 RESID 494 (T): CA 61.209 61.209 60.294 0.915 RESID 494 (T): CB 70.420 70.420 70.969 -0.549 RESID 494 (T): H 8.338 8.338 7.980 0.358 RESID 495 (R): N 121.286 121.286 118.986 2.300 RESID 495 (R): HA 4.421 4.421 4.382 0.039 RESID 495 (R): CA 56.805 56.805 56.538 0.267 RESID 495 (R): CB 30.014 30.014 30.084 -0.070 RESID 495 (R): H 8.580 8.580 8.603 -0.023 RESID 496 (E): N 120.070 120.070 119.463 0.607 RESID 496 (E): HA 4.341 4.341 4.230 0.111 RESID 496 (E): CA 57.093 57.093 56.317 0.776 RESID 496 (E): CB 29.927 29.927 27.696 2.231 RESID 496 (E): H 8.304 8.304 8.238 0.066 RESID 497 (E): N 120.611 120.611 122.096 -1.485 RESID 497 (E): HA 4.390 4.390 4.570 -0.180 RESID 497 (E): CA 56.781 56.781 54.962 1.819 RESID 497 (E): CB 29.722 29.722 31.863 -2.141 RESID 497 (E): H 8.181 8.181 7.970 0.211 RESID 498 (T): N 113.761 113.761 115.323 -1.562 RESID 498 (T): HA 4.519 4.519 4.111 0.408 RESID 498 (T): CA 61.768 61.768 61.111 0.657 RESID 498 (T): CB 69.893 69.893 69.451 0.442 RESID 498 (T): H 8.077 8.077 8.068 0.009 RESID 499 (F): N 119.315 119.315 120.167 -0.852 RESID 499 (F): HA 4.571 4.571 4.529 0.042 RESID 499 (F): CA 58.469 58.469 57.667 0.802 RESID 499 (F): CB 38.648 38.648 38.214 0.434 RESID 499 (F): H 8.089 8.089 8.390 -0.301 RESID 500 (K): N 120.851 120.851 120.738 0.113 RESID 500 (K): HA 4.146 4.146 4.212 -0.066 RESID 500 (K): CA 57.814 57.814 58.233 -0.419 RESID 500 (K): CB 33.603 33.603 32.970 0.633 RESID 500 (K): H 8.100 8.100 8.097 0.003 RESID 501 (Y): N 114.551 114.551 113.110 1.441 RESID 501 (Y): HA 4.782 4.782 5.693 -0.911 RESID 501 (Y): CA 55.002 55.002 55.227 -0.225 RESID 501 (Y): CB 41.643 41.643 41.046 0.597 RESID 501 (Y): H 7.259 7.259 7.482 -0.223 RESID 502 (W): N 119.304 119.304 120.662 -1.358 RESID 502 (W): HA 5.351 5.351 4.922 0.429 RESID 502 (W): CA 55.377 55.377 56.167 -0.790 RESID 502 (W): CB 30.599 30.599 32.223 -1.624 RESID 502 (W): H 8.399 8.399 8.830 -0.431 RESID 503 (F): N 119.216 119.216 117.551 1.665 RESID 503 (F): HA 5.382 5.382 5.734 -0.352 RESID 503 (F): CA 54.961 54.961 55.323 -0.362 RESID 503 (F): CB 41.607 41.607 42.585 -0.978 RESID 503 (F): H 8.840 8.840 8.056 0.784 RESID 504 (K): N 120.145 120.145 121.574 -1.429 RESID 504 (K): HA 4.887 4.887 4.921 -0.034 RESID 504 (K): CA 55.586 55.586 55.041 0.545 RESID 504 (K): CB 36.415 36.415 36.233 0.182 RESID 504 (K): H 8.870 8.870 9.123 -0.253 RESID 505 (K): N 126.170 126.170 123.094 3.076 RESID 505 (K): HA 4.901 4.901 4.647 0.254 RESID 505 (K): CA 55.352 55.352 55.651 -0.298 RESID 505 (K): CB 34.907 34.907 33.072 1.835 RESID 505 (K): H 8.838 8.838 8.784 0.054 RESID 506 (D): N 125.883 125.883 127.701 -1.818 RESID 506 (D): HA 4.839 4.839 4.829 0.010 RESID 506 (D): CA 52.564 52.564 53.326 -0.762 RESID 506 (D): CB 41.961 41.961 40.251 1.710 RESID 506 (D): H 8.947 8.947 8.736 0.211 RESID 507 (G): N 114.432 114.432 111.965 2.467 RESID 507 (G): CA 47.615 47.615 47.139 0.476 RESID 507 (G): H 9.004 9.004 8.278 0.726 RESID 508 (Q): N 128.557 128.557 123.366 5.191 RESID 508 (Q): HA 4.119 4.119 4.406 -0.287 RESID 508 (Q): CA 57.237 57.237 55.525 1.712 RESID 508 (Q): CB 29.867 29.867 30.393 -0.526 RESID 508 (Q): H 9.448 9.448 8.172 1.276 RESID 509 (R): N 120.332 120.332 119.502 0.830 RESID 509 (R): HA 4.986 4.986 4.662 0.324 RESID 509 (R): CA 56.146 56.146 54.874 1.272 RESID 509 (R): CB 32.012 32.012 32.728 -0.716 RESID 509 (R): H 8.215 8.215 7.924 0.291 RESID 510 (H): N 122.773 122.773 123.521 -0.748 RESID 510 (H): HA 5.136 5.136 5.733 -0.597 RESID 510 (H): CA 56.449 56.449 54.511 1.938 RESID 510 (H): CB 35.290 35.290 32.479 2.811 RESID 510 (H): H 8.786 8.786 9.247 -0.461 RESID 511 (H): N 119.128 119.128 124.123 -4.995 RESID 511 (H): HA 6.075 6.075 5.062 1.013 RESID 511 (H): CA 53.818 53.818 55.500 -1.682 RESID 511 (H): CB 33.422 33.422 31.985 1.437 RESID 511 (H): H 9.269 9.269 8.892 0.377 RESID 512 (L): N 125.504 125.504 128.571 -3.067 RESID 512 (L): HA 4.384 4.384 4.885 -0.501 RESID 512 (L): CA 54.196 54.196 53.560 0.636 RESID 512 (L): CB 42.275 42.275 43.771 -1.496 RESID 512 (L): H 8.345 8.345 9.410 -1.065 RESID 513 (I): N 127.867 127.867 128.670 -0.803 RESID 513 (I): HA 4.907 4.907 4.106 0.801 RESID 513 (I): CA 59.524 59.524 60.292 -0.768 RESID 513 (I): CB 40.044 40.044 38.262 1.782 RESID 513 (I): H 8.776 8.776 8.935 -0.160 RESID 514 (I): N 125.882 125.882 129.036 -3.154 RESID 514 (I): HA 4.354 4.354 4.655 -0.301 RESID 514 (I): CA 60.058 60.058 60.675 -0.618 RESID 514 (I): CB 39.802 39.802 38.782 1.020 RESID 514 (I): H 8.777 8.777 7.900 0.877 RESID 515 (N): N 124.270 124.270 125.890 -1.620 RESID 515 (N): HA 4.277 4.277 4.609 -0.332 RESID 515 (N): CA 57.166 57.166 55.898 1.268 RESID 515 (N): CB 38.944 38.944 39.276 -0.332 RESID 515 (N): H 8.068 8.068 8.684 -0.616 RESID 516 (E): N 117.624 117.624 117.481 0.143 RESID 516 (E): HA 3.841 3.841 4.634 -0.793 RESID 516 (E): CA 55.032 55.032 55.158 -0.126 RESID 516 (E): CB 31.030 31.030 33.237 -2.207 RESID 516 (E): H 8.320 8.320 7.760 0.560 RESID 517 (A): N 125.884 125.884 128.521 -2.637 RESID 517 (A): HA 4.186 4.186 4.429 -0.243 RESID 517 (A): CA 53.726 53.726 52.952 0.774 RESID 517 (A): CB 18.902 18.902 20.162 -1.260 RESID 517 (A): H 8.735 8.735 9.014 -0.279 RESID 518 (M): N 123.090 123.090 122.391 0.699 RESID 518 (M): HA 4.888 4.888 4.835 0.053 RESID 518 (M): CA 53.006 53.006 53.682 -0.676 RESID 518 (M): CB 36.535 36.535 36.099 0.436 RESID 518 (M): H 9.831 9.831 9.811 0.020 RESID 519 (L): N 123.171 123.171 123.162 0.009 RESID 519 (L): HA 3.846 3.846 4.100 -0.254 RESID 519 (L): CA 59.407 59.407 58.312 1.095 RESID 519 (L): CB 40.967 40.967 41.012 -0.045 RESID 519 (L): H 9.108 9.108 8.758 0.350 RESID 520 (E): N 115.409 115.409 118.701 -3.292 RESID 520 (E): HA 4.257 4.257 4.044 0.213 RESID 520 (E): CA 58.537 58.537 58.915 -0.378 RESID 520 (E): CB 28.123 28.123 28.466 -0.343 RESID 520 (E): H 9.118 9.118 8.781 0.337 RESID 521 (D): N 117.154 117.154 118.440 -1.286 RESID 521 (D): HA 4.692 4.692 4.726 -0.034 RESID 521 (D): CA 56.134 56.134 56.083 0.051 RESID 521 (D): CB 41.053 41.053 40.861 0.192 RESID 521 (D): H 8.114 8.114 8.071 0.043 RESID 522 (A): N 123.368 123.368 121.161 2.207 RESID 522 (A): HA 4.159 4.159 4.332 -0.173 RESID 522 (A): CA 53.689 53.689 52.893 0.796 RESID 522 (A): CB 19.915 19.915 19.069 0.847 RESID 522 (A): H 7.572 7.572 7.286 0.286 RESID 523 (G): N 107.946 107.946 106.602 1.344 RESID 523 (G): CA 45.093 45.093 44.218 0.875 RESID 523 (G): H 8.509 8.509 7.262 1.247 RESID 524 (H): N 119.840 119.840 125.225 -5.385 RESID 524 (H): HA 5.290 5.290 4.312 0.978 RESID 524 (H): CA 56.034 56.034 54.854 1.180 RESID 524 (H): CB 30.145 30.145 28.164 1.981 RESID 524 (H): H 9.142 9.142 8.740 0.402 RESID 525 (Y): N 127.518 127.518 125.799 1.719 RESID 525 (Y): HA 5.218 5.218 5.158 0.060 RESID 525 (Y): CA 57.358 57.358 58.526 -1.168 RESID 525 (Y): CB 40.926 40.926 38.830 2.096 RESID 525 (Y): H 9.590 9.590 8.127 1.463 RESID 526 (A): N 121.840 121.840 124.839 -2.999 RESID 526 (A): HA 5.608 5.608 4.810 0.798 RESID 526 (A): CA 49.627 49.627 50.093 -0.466 RESID 526 (A): CB 24.176 24.176 22.534 1.642 RESID 526 (A): H 9.116 9.116 9.280 -0.164 RESID 527 (L): N 121.819 121.819 123.727 -1.908 RESID 527 (L): HA 4.564 4.564 4.557 0.007 RESID 527 (L): CA 53.112 53.112 53.226 -0.114 RESID 527 (L): CB 42.995 42.995 43.529 -0.534 RESID 527 (L): H 8.177 8.177 8.868 -0.691 RESID 528 (C): N 122.918 122.918 127.968 -5.050 RESID 528 (C): HA 4.995 4.995 4.624 0.371 RESID 528 (C): CA 57.302 57.302 58.992 -1.690 RESID 528 (C): CB 29.928 29.928 27.269 2.659 RESID 528 (C): H 8.991 8.991 8.978 0.013 RESID 529 (T): N 116.311 116.311 120.249 -3.938 RESID 529 (T): HA 4.717 4.717 4.555 0.162 RESID 529 (T): CA 59.605 59.605 60.606 -1.001 RESID 529 (T): CB 71.228 71.228 70.789 0.439 RESID 529 (T): H 8.688 8.688 8.367 0.321 RESID 530 (S): N 115.043 115.043 118.012 -2.969 RESID 530 (S): HA 4.284 4.284 4.411 -0.127 RESID 530 (S): CA 59.975 59.975 59.906 0.069 RESID 530 (S): CB 62.698 62.698 63.532 -0.834 RESID 530 (S): H 9.371 9.371 8.921 0.450 RESID 531 (G): N 108.631 108.631 109.139 -0.508 RESID 531 (G): CA 45.295 45.295 44.487 0.808 RESID 531 (G): H 8.173 8.173 7.538 0.635 RESID 532 (G): N 109.029 109.029 110.492 -1.463 RESID 532 (G): CA 45.389 45.389 44.805 0.584 RESID 532 (G): H 7.540 7.540 7.793 -0.253 RESID 533 (Q): N 116.724 116.724 123.729 -7.005 RESID 533 (Q): HA 5.357 5.357 4.332 1.025 RESID 533 (Q): CA 54.682 54.682 54.509 0.173 RESID 533 (Q): CB 32.353 32.353 29.717 2.636 RESID 533 (Q): H 8.309 8.309 8.081 0.228 RESID 534 (A): N 126.868 126.868 126.698 0.170 RESID 534 (A): HA 4.870 4.870 4.752 0.118 RESID 534 (A): CA 50.764 50.764 50.867 -0.103 RESID 534 (A): CB 22.046 22.046 20.226 1.820 RESID 534 (A): H 8.876 8.876 8.367 0.509 RESID 535 (L): N 122.735 122.735 124.250 -1.515 RESID 535 (L): HA 5.401 5.401 4.686 0.715 RESID 535 (L): CA 54.530 54.530 54.427 0.103 RESID 535 (L): CB 46.423 46.423 44.343 2.080 RESID 535 (L): H 8.445 8.445 8.684 -0.239 RESID 536 (A): N 125.503 125.503 129.201 -3.698 RESID 536 (A): HA 4.758 4.758 4.669 0.089 RESID 536 (A): CA 51.975 51.975 51.206 0.769 RESID 536 (A): CB 24.534 24.534 21.755 2.779 RESID 536 (A): H 9.375 9.375 8.637 0.738 RESID 537 (E): N 121.939 121.939 122.897 -0.958 RESID 537 (E): HA 4.942 4.942 4.254 0.688 RESID 537 (E): CA 55.059 55.059 55.394 -0.335 RESID 537 (E): CB 31.991 31.991 29.364 2.627 RESID 537 (E): H 9.320 9.320 8.490 0.830 RESID 538 (L): N 125.030 125.030 126.460 -1.430 RESID 538 (L): HA 5.372 5.372 4.750 0.622 RESID 538 (L): CA 53.663 53.663 54.474 -0.811 RESID 538 (L): CB 45.180 45.180 44.621 0.559 RESID 538 (L): H 9.306 9.306 8.334 0.972 RESID 539 (I): N 130.825 130.825 126.660 4.165 RESID 539 (I): HA 4.304 4.304 4.464 -0.160 RESID 539 (I): CA 61.221 61.221 60.567 0.654 RESID 539 (I): CB 39.938 39.938 40.683 -0.745 RESID 539 (I): H 8.908 8.908 8.636 0.272 RESID 540 (V): N 125.447 125.447 126.940 -1.493 RESID 540 (V): HA 4.806 4.806 4.869 -0.063 RESID 540 (V): CA 60.340 60.340 60.390 -0.050 RESID 540 (V): CB 33.794 33.794 31.611 2.183 RESID 540 (V): H 7.890 7.890 8.622 -0.732 RESID 541 (Q): N 126.060 126.060 128.336 -2.276 RESID 541 (Q): HA 4.652 4.652 4.505 0.147 RESID 541 (Q): CA 54.441 54.441 54.988 -0.547 RESID 541 (Q): CB 30.994 30.994 30.239 0.755 RESID 541 (Q): H 9.089 9.089 8.446 0.643 RESID 542 (E): N 122.213 122.213 122.789 -0.576 RESID 542 (E): HA 4.340 4.340 4.409 -0.069 RESID 542 (E): CA 57.168 57.168 55.360 1.808 RESID 542 (E): CB 32.061 32.061 30.747 1.314 RESID 542 (E): H 8.763 8.763 8.522 0.241 N HA C CA CB H RESID 452 (M): -1.036 ----- ----- ----- -0.710 0.345 RESID 453 (P): ----- -0.112 ----- 0.152 -0.126 ----- RESID 454 (V): 0.804 -0.235 ----- 0.289 -0.516 -0.421 RESID 455 (L): -0.951 -0.022 ----- -1.414 1.283 0.234 RESID 456 (I): -2.586 0.033 ----- 0.867 -0.173 0.004 RESID 457 (T): -2.870 0.032 ----- -0.819 -1.626 -0.227 RESID 458 (R): 1.384 0.087 ----- 1.287 1.458 0.088 RESID 459 (P): ----- -0.350 ----- 0.450 0.206 ----- RESID 460 (L): -5.773 -0.052 ----- 1.323 2.660 -2.159 RESID 461 (E): 0.381 0.565 ----- -1.998 3.033 -0.359 RESID 462 (D): -0.195 0.496 ----- 1.022 -0.122 0.013 RESID 463 (Q): -2.426 0.384 ----- -0.825 3.466 1.114 RESID 464 (L): 2.956 0.470 ----- -0.215 0.758 0.045 RESID 465 (V): -3.517 0.170 ----- -1.193 0.004 0.109 RESID 466 (M): 0.578 0.068 ----- -0.237 -0.760 -0.039 RESID 467 (V): -1.535 -0.281 ----- 0.418 0.663 -0.534 RESID 468 (G): -0.389 ----- ----- -0.096 ----- 1.137 RESID 469 (Q): 2.854 -0.194 ----- 2.416 -0.795 0.446 RESID 470 (R): 0.513 0.120 ----- -0.382 0.628 -0.431 RESID 471 (V): 1.523 -0.096 ----- -0.459 -0.687 0.852 RESID 472 (E): 3.334 0.373 ----- -0.081 -0.822 0.442 RESID 473 (F): 2.870 -0.002 ----- 0.483 1.204 0.049 RESID 474 (E): -3.863 0.319 ----- 0.591 2.276 -0.287 RESID 475 (C): -1.059 -0.122 ----- -0.342 0.354 -0.206 RESID 476 (E): -1.497 0.198 ----- 0.782 1.115 -0.030 RESID 477 (V): -0.729 0.449 ----- -0.256 -0.023 0.046 RESID 478 (S): -4.274 -0.276 ----- 0.687 -0.281 0.275 RESID 479 (E): -4.247 0.469 ----- -0.877 2.914 -1.283 RESID 480 (E): -2.976 0.206 ----- 0.904 -0.171 0.362 RESID 481 (G): ----- ----- ----- 1.031 ----- ----- RESID 482 (A): -4.467 0.062 ----- 0.359 1.547 -0.054 RESID 483 (Q): -3.077 0.037 ----- 0.313 -1.786 0.022 RESID 484 (V): 3.549 0.230 ----- -0.718 0.052 0.420 RESID 485 (K): -3.264 -0.044 ----- 1.169 0.473 -0.465 RESID 486 (W): -0.542 0.642 ----- -0.608 1.023 0.240 RESID 487 (L): -2.718 0.393 ----- 0.010 0.358 0.440 RESID 488 (K): -8.722 -0.077 ----- 0.383 2.209 -0.349 RESID 489 (D): 2.030 0.122 ----- 0.340 0.194 0.740 RESID 490 (G): -1.909 ----- ----- 0.312 ----- 0.033 RESID 491 (V): -0.282 0.090 ----- -0.132 0.852 0.066 RESID 492 (E): 0.145 0.003 ----- 1.627 -1.594 0.153 RESID 493 (L): 2.582 -0.374 ----- 1.295 -1.708 0.904 RESID 494 (T): 4.229 -0.403 ----- 0.915 -0.549 0.358 RESID 495 (R): 2.300 0.039 ----- 0.267 -0.070 -0.023 RESID 496 (E): 0.607 0.111 ----- 0.776 2.231 0.066 RESID 497 (E): -1.485 -0.180 ----- 1.819 -2.141 0.211 RESID 498 (T): -1.562 0.408 ----- 0.657 0.442 0.009 RESID 499 (F): -0.852 0.042 ----- 0.802 0.434 -0.301 RESID 500 (K): 0.113 -0.066 ----- -0.419 0.633 0.003 RESID 501 (Y): 1.441 -0.911 ----- -0.225 0.597 -0.223 RESID 502 (W): -1.358 0.429 ----- -0.790 -1.624 -0.431 RESID 503 (F): 1.665 -0.352 ----- -0.362 -0.978 0.784 RESID 504 (K): -1.429 -0.034 ----- 0.545 0.182 -0.253 RESID 505 (K): 3.076 0.254 ----- -0.298 1.835 0.054 RESID 506 (D): -1.818 0.010 ----- -0.762 1.710 0.211 RESID 507 (G): 2.467 ----- ----- 0.476 ----- 0.726 RESID 508 (Q): 5.191 -0.287 ----- 1.712 -0.526 1.276 RESID 509 (R): 0.830 0.324 ----- 1.272 -0.716 0.291 RESID 510 (H): -0.748 -0.597 ----- 1.938 2.811 -0.461 RESID 511 (H): -4.995 1.013 ----- -1.682 1.437 0.377 RESID 512 (L): -3.067 -0.501 ----- 0.636 -1.496 -1.065 RESID 513 (I): -0.803 0.801 ----- -0.768 1.782 -0.160 RESID 514 (I): -3.154 -0.301 ----- -0.618 1.020 0.877 RESID 515 (N): -1.620 -0.332 ----- 1.268 -0.332 -0.616 RESID 516 (E): 0.143 -0.793 ----- -0.126 -2.207 0.560 RESID 517 (A): -2.637 -0.243 ----- 0.774 -1.260 -0.279 RESID 518 (M): 0.699 0.053 ----- -0.676 0.436 0.020 RESID 519 (L): 0.009 -0.254 ----- 1.095 -0.045 0.350 RESID 520 (E): -3.292 0.213 ----- -0.378 -0.343 0.337 RESID 521 (D): -1.286 -0.034 ----- 0.051 0.192 0.043 RESID 522 (A): 2.207 -0.173 ----- 0.796 0.847 0.286 RESID 523 (G): 1.344 ----- ----- 0.875 ----- 1.247 RESID 524 (H): -5.385 0.978 ----- 1.180 1.981 0.402 RESID 525 (Y): 1.719 0.060 ----- -1.168 2.096 1.463 RESID 526 (A): -2.999 0.798 ----- -0.466 1.642 -0.164 RESID 527 (L): -1.908 0.007 ----- -0.114 -0.534 -0.691 RESID 528 (C): -5.050 0.371 ----- -1.690 2.659 0.013 RESID 529 (T): -3.938 0.162 ----- -1.001 0.439 0.321 RESID 530 (S): -2.969 -0.127 ----- 0.069 -0.834 0.450 RESID 531 (G): -0.508 ----- ----- 0.808 ----- 0.635 RESID 532 (G): -1.463 ----- ----- 0.584 ----- -0.253 RESID 533 (Q): -7.005 1.025 ----- 0.173 2.636 0.228 RESID 534 (A): 0.170 0.118 ----- -0.103 1.820 0.509 RESID 535 (L): -1.515 0.715 ----- 0.103 2.080 -0.239 RESID 536 (A): -3.698 0.089 ----- 0.769 2.779 0.738 RESID 537 (E): -0.958 0.688 ----- -0.335 2.627 0.830 RESID 538 (L): -1.430 0.622 ----- -0.811 0.559 0.972 RESID 539 (I): 4.165 -0.160 ----- 0.654 -0.745 0.272 RESID 540 (V): -1.493 -0.063 ----- -0.050 2.183 -0.732 RESID 541 (Q): -2.276 0.147 ----- -0.547 0.755 0.643 RESID 542 (E): -0.576 -0.069 ----- 1.808 1.314 0.241 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 88 Average Difference: 0.913 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 98 Average Difference: -0.112 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 91 Average Difference: -0.192 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 85 Average Difference: -0.540 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 88 Average Difference: -0.132 +/- 0.563 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.713 -0.047 RESID 451 (H): CA 56.039 56.039 56.044 -0.005 RESID 451 (H): CB 30.388 30.388 29.592 0.796 RESID 452 (M): N 123.092 123.092 125.113 -2.021 RESID 452 (M): CB 32.012 32.012 32.755 -0.743 RESID 452 (M): H 8.328 8.328 7.853 0.475 RESID 453 (P): HA 4.316 4.316 4.335 -0.019 RESID 453 (P): CA 62.807 62.807 62.039 0.767 RESID 453 (P): CB 32.230 32.230 32.133 0.097 RESID 454 (V): N 122.113 122.113 121.087 1.026 RESID 454 (V): HA 3.762 3.762 3.868 -0.106 RESID 454 (V): CA 63.093 63.093 62.581 0.512 RESID 454 (V): CB 32.192 32.192 31.163 1.029 RESID 454 (V): H 7.806 7.806 8.155 -0.349 RESID 455 (L): N 129.322 129.322 128.606 0.716 RESID 455 (L): HA 4.459 4.459 4.407 0.052 RESID 455 (L): CA 53.133 53.133 53.680 -0.547 RESID 455 (L): CB 43.699 43.699 41.900 1.799 RESID 455 (L): H 8.586 8.586 8.330 0.256 RESID 456 (I): N 120.924 120.924 125.017 -4.093 RESID 456 (I): HA 4.259 4.259 4.097 0.162 RESID 456 (I): CA 60.937 60.937 60.372 0.565 RESID 456 (I): CB 36.860 36.860 36.151 0.709 RESID 456 (I): H 8.519 8.519 8.576 -0.057 RESID 457 (T): N 120.896 120.896 122.925 -2.029 RESID 457 (T): HA 4.297 4.297 4.094 0.203 RESID 457 (T): CA 62.783 62.783 64.880 -2.098 RESID 457 (T): CB 67.927 67.927 69.420 -1.493 RESID 457 (T): H 8.671 8.671 8.392 0.279 RESID 458 (R): N 122.706 122.706 119.945 2.761 RESID 458 (R): HA 4.931 4.931 4.814 0.117 RESID 458 (R): CA 53.816 53.816 53.239 0.578 RESID 458 (R): CB 32.443 32.443 32.163 0.280 RESID 458 (R): H 7.576 7.576 7.601 -0.025 RESID 459 (P): HA 4.315 4.315 4.421 -0.106 RESID 459 (P): CA 62.763 62.763 62.359 0.404 RESID 459 (P): CB 32.644 32.644 32.425 0.219 RESID 460 (L): N 115.406 115.406 120.943 -5.537 RESID 460 (L): HA 4.575 4.575 4.364 0.211 RESID 460 (L): CA 55.114 55.114 54.298 0.816 RESID 460 (L): CB 45.383 45.383 42.439 2.944 RESID 460 (L): H 6.134 6.134 7.978 -1.844 RESID 461 (E): N 120.629 120.629 120.538 0.091 RESID 461 (E): HA 4.826 4.826 4.158 0.668 RESID 461 (E): CA 54.846 54.846 56.919 -2.073 RESID 461 (E): CB 32.513 32.513 29.838 2.675 RESID 461 (E): H 8.409 8.409 8.256 0.153 RESID 462 (D): N 122.487 122.487 122.080 0.407 RESID 462 (D): HA 5.043 5.043 4.414 0.629 RESID 462 (D): CA 55.551 55.551 54.390 1.161 RESID 462 (D): CB 41.180 41.180 41.300 -0.120 RESID 462 (D): H 8.603 8.603 8.504 0.099 RESID 463 (Q): N 117.119 117.119 119.480 -2.361 RESID 463 (Q): HA 4.687 4.687 4.334 0.353 RESID 463 (Q): CA 54.383 54.383 55.189 -0.806 RESID 463 (Q): CB 33.212 33.212 29.812 3.400 RESID 463 (Q): H 8.785 8.785 7.725 1.060 RESID 464 (L): N 127.523 127.523 123.581 3.942 RESID 464 (L): HA 5.337 5.337 4.524 0.813 RESID 464 (L): CA 54.511 54.511 54.631 -0.120 RESID 464 (L): CB 44.048 44.048 43.233 0.815 RESID 464 (L): H 8.420 8.420 8.299 0.121 RESID 465 (V): N 119.244 119.244 121.703 -2.459 RESID 465 (V): HA 4.796 4.796 4.740 0.056 RESID 465 (V): CA 58.546 58.546 60.079 -1.533 RESID 465 (V): CB 36.136 36.136 36.292 -0.156 RESID 465 (V): H 8.730 8.730 8.779 -0.049 RESID 466 (M): N 119.234 119.234 115.991 3.243 RESID 466 (M): HA 5.269 5.269 5.460 -0.191 RESID 466 (M): CA 52.842 52.842 54.078 -1.236 RESID 466 (M): CB 33.563 33.563 35.880 -2.317 RESID 466 (M): H 8.099 8.099 8.053 0.046 RESID 467 (V): N 119.519 119.519 119.755 -0.236 RESID 467 (V): HA 3.457 3.457 3.802 -0.345 RESID 467 (V): CA 64.434 64.434 63.686 0.748 RESID 467 (V): CB 32.220 32.220 31.995 0.225 RESID 467 (V): H 7.917 7.917 8.380 -0.463 RESID 468 (G): N 115.365 115.365 112.982 2.383 RESID 468 (G): CA 44.814 44.814 44.728 0.086 RESID 468 (G): H 9.845 9.845 8.267 1.578 RESID 469 (Q): N 120.329 120.329 118.031 2.298 RESID 469 (Q): HA 4.433 4.433 4.623 -0.190 RESID 469 (Q): CA 55.841 55.841 53.634 2.207 RESID 469 (Q): CB 30.198 30.198 30.890 -0.692 RESID 469 (Q): H 7.984 7.984 7.593 0.391 RESID 470 (R): N 122.940 122.940 120.713 2.227 RESID 470 (R): HA 4.603 4.603 4.493 0.110 RESID 470 (R): CA 55.873 55.873 55.924 -0.051 RESID 470 (R): CB 31.614 31.614 31.037 0.577 RESID 470 (R): H 8.138 8.138 8.528 -0.390 RESID 471 (V): N 127.100 127.100 119.274 7.826 RESID 471 (V): HA 4.135 4.135 4.321 -0.186 RESID 471 (V): CA 60.424 60.424 60.391 0.033 RESID 471 (V): CB 34.725 34.725 34.215 0.510 RESID 471 (V): H 8.869 8.869 8.553 0.316 RESID 472 (E): N 126.220 126.220 124.132 2.088 RESID 472 (E): HA 5.096 5.096 4.693 0.403 RESID 472 (E): CA 54.644 54.644 54.341 0.303 RESID 472 (E): CB 32.890 32.890 32.057 0.833 RESID 472 (E): H 8.601 8.601 8.012 0.589 RESID 473 (F): N 125.641 125.641 123.960 1.681 RESID 473 (F): HA 4.747 4.747 4.998 -0.251 RESID 473 (F): CA 57.513 57.513 55.970 1.543 RESID 473 (F): CB 41.975 41.975 41.795 0.180 RESID 473 (F): H 9.275 9.275 9.012 0.263 RESID 474 (E): N 120.663 120.663 123.165 -2.502 RESID 474 (E): HA 5.369 5.369 4.771 0.598 RESID 474 (E): CA 54.976 54.976 55.215 -0.238 RESID 474 (E): CB 32.849 32.849 32.030 0.819 RESID 474 (E): H 8.452 8.452 8.963 -0.511 RESID 475 (C): N 121.477 121.477 122.263 -0.786 RESID 475 (C): HA 4.818 4.818 4.944 -0.126 RESID 475 (C): CA 56.706 56.706 56.833 -0.127 RESID 475 (C): CB 30.937 30.937 29.793 1.144 RESID 475 (C): H 9.015 9.015 8.477 0.538 RESID 476 (E): N 123.383 123.383 122.694 0.689 RESID 476 (E): HA 5.522 5.522 4.786 0.736 RESID 476 (E): CA 55.076 55.076 54.323 0.753 RESID 476 (E): CB 33.796 33.796 32.004 1.792 RESID 476 (E): H 8.574 8.574 8.299 0.275 RESID 477 (V): N 116.481 116.481 114.658 1.823 RESID 477 (V): HA 5.430 5.430 4.709 0.721 RESID 477 (V): CA 58.827 58.827 58.991 -0.164 RESID 477 (V): CB 34.087 34.087 33.697 0.390 RESID 477 (V): H 8.739 8.739 8.587 0.152 RESID 478 (S): N 111.234 111.234 115.112 -3.878 RESID 478 (S): HA 4.072 4.072 4.447 -0.375 RESID 478 (S): CA 60.984 60.984 59.614 1.370 RESID 478 (S): CB 63.568 63.568 64.302 -0.734 RESID 478 (S): H 8.779 8.779 8.292 0.487 RESID 479 (E): N 116.983 116.983 121.158 -4.175 RESID 479 (E): HA 4.872 4.872 4.422 0.450 RESID 479 (E): CA 54.615 54.615 55.173 -0.558 RESID 479 (E): CB 33.654 33.654 30.877 2.777 RESID 479 (E): H 6.800 6.800 8.206 -1.406 RESID 480 (E): N 124.422 124.422 126.223 -1.801 RESID 480 (E): HA 4.405 4.405 4.222 0.183 RESID 480 (E): CA 57.861 57.861 56.450 1.411 RESID 480 (E): CB 29.787 29.787 29.679 0.108 RESID 480 (E): H 9.243 9.243 8.819 0.424 RESID 481 (G): CA 45.916 45.916 44.962 0.954 RESID 482 (A): N 121.277 121.277 125.679 -4.402 RESID 482 (A): HA 4.513 4.513 4.449 0.064 RESID 482 (A): CA 52.243 52.243 52.011 0.232 RESID 482 (A): CB 20.653 20.653 19.236 1.417 RESID 482 (A): H 7.449 7.449 7.518 -0.069 RESID 483 (Q): N 121.318 121.318 122.875 -1.557 RESID 483 (Q): HA 4.481 4.481 4.651 -0.170 RESID 483 (Q): CA 55.471 55.471 54.915 0.556 RESID 483 (Q): CB 28.077 28.077 31.859 -3.782 RESID 483 (Q): H 8.541 8.541 8.565 -0.024 RESID 484 (V): N 118.395 118.395 113.147 5.248 RESID 484 (V): HA 4.919 4.919 4.833 0.086 RESID 484 (V): CA 58.491 58.491 59.216 -0.725 RESID 484 (V): CB 34.518 34.518 34.682 -0.164 RESID 484 (V): H 8.283 8.283 7.966 0.317 RESID 485 (K): N 119.957 119.957 123.088 -3.131 RESID 485 (K): HA 4.594 4.594 4.689 -0.095 RESID 485 (K): CA 55.038 55.038 54.475 0.563 RESID 485 (K): CB 36.678 36.678 36.111 0.567 RESID 485 (K): H 8.039 8.039 8.540 -0.501 RESID 486 (W): N 123.677 123.677 123.899 -0.222 RESID 486 (W): HA 5.608 5.608 5.094 0.514 RESID 486 (W): CA 55.766 55.766 56.420 -0.654 RESID 486 (W): CB 32.033 32.033 31.069 0.964 RESID 486 (W): H 8.767 8.767 8.628 0.139 RESID 487 (L): N 121.292 121.292 123.688 -2.396 RESID 487 (L): HA 5.199 5.199 4.809 0.390 RESID 487 (L): CA 53.645 53.645 54.076 -0.431 RESID 487 (L): CB 46.241 46.241 46.402 -0.161 RESID 487 (L): H 9.599 9.599 9.343 0.256 RESID 488 (K): N 119.097 119.097 127.693 -8.596 RESID 488 (K): HA 4.448 4.448 4.359 0.089 RESID 488 (K): CA 55.221 55.221 55.016 0.205 RESID 488 (K): CB 35.636 35.636 33.230 2.406 RESID 488 (K): H 8.702 8.702 9.073 -0.371 RESID 489 (D): N 130.255 130.255 127.916 2.339 RESID 489 (D): HA 4.377 4.377 4.263 0.114 RESID 489 (D): CA 55.843 55.843 55.343 0.500 RESID 489 (D): CB 40.211 40.211 39.902 0.309 RESID 489 (D): H 9.895 9.895 9.077 0.818 RESID 490 (G): N 101.682 101.682 103.666 -1.984 RESID 490 (G): CA 45.394 45.394 45.136 0.258 RESID 490 (G): H 8.673 8.673 8.652 0.021 RESID 491 (V): N 123.371 123.371 123.023 0.348 RESID 491 (V): HA 4.197 4.197 4.138 0.059 RESID 491 (V): CA 61.597 61.597 61.456 0.141 RESID 491 (V): CB 33.598 33.598 33.086 0.513 RESID 491 (V): H 7.954 7.954 7.830 0.124 RESID 492 (E): N 127.934 127.934 127.314 0.620 RESID 492 (E): HA 4.410 4.410 4.325 0.085 RESID 492 (E): CA 57.649 57.649 55.941 1.708 RESID 492 (E): CB 29.242 29.242 30.441 -1.198 RESID 492 (E): H 8.781 8.781 8.642 0.139 RESID 493 (L): N 127.787 127.787 124.700 3.087 RESID 493 (L): HA 4.591 4.591 4.690 -0.099 RESID 493 (L): CA 54.628 54.628 55.091 -0.463 RESID 493 (L): CB 41.823 41.823 42.352 -0.529 RESID 493 (L): H 8.934 8.934 8.730 0.204 RESID 494 (T): N 114.564 114.564 114.066 0.498 RESID 494 (T): HA 4.238 4.238 4.541 -0.303 RESID 494 (T): CA 61.209 61.209 60.492 0.716 RESID 494 (T): CB 70.420 70.420 69.824 0.596 RESID 494 (T): H 8.338 8.338 8.277 0.061 RESID 495 (R): N 121.286 121.286 121.154 0.132 RESID 495 (R): HA 4.421 4.421 4.510 -0.089 RESID 495 (R): CA 56.805 56.805 55.664 1.141 RESID 495 (R): CB 30.014 30.014 29.917 0.097 RESID 495 (R): H 8.580 8.580 8.711 -0.131 RESID 496 (E): N 120.070 120.070 119.949 0.121 RESID 496 (E): HA 4.341 4.341 4.127 0.214 RESID 496 (E): CA 57.093 57.093 58.117 -1.024 RESID 496 (E): CB 29.927 29.927 30.070 -0.143 RESID 496 (E): H 8.304 8.304 7.851 0.453 RESID 497 (E): N 120.611 120.611 119.744 0.867 RESID 497 (E): HA 4.390 4.390 4.423 -0.033 RESID 497 (E): CA 56.781 56.781 56.098 0.683 RESID 497 (E): CB 29.722 29.722 30.163 -0.441 RESID 497 (E): H 8.181 8.181 8.214 -0.033 RESID 498 (T): N 113.761 113.761 120.373 -6.612 RESID 498 (T): HA 4.519 4.519 4.298 0.221 RESID 498 (T): CA 61.768 61.768 61.838 -0.070 RESID 498 (T): CB 69.893 69.893 69.098 0.795 RESID 498 (T): H 8.077 8.077 8.357 -0.280 RESID 499 (F): N 119.315 119.315 120.212 -0.897 RESID 499 (F): HA 4.571 4.571 4.195 0.376 RESID 499 (F): CA 58.469 58.469 58.963 -0.494 RESID 499 (F): CB 38.648 38.648 38.648 -0.000 RESID 499 (F): H 8.089 8.089 7.673 0.416 RESID 500 (K): N 120.851 120.851 118.633 2.218 RESID 500 (K): HA 4.146 4.146 4.091 0.055 RESID 500 (K): CA 57.814 57.814 58.646 -0.832 RESID 500 (K): CB 33.603 33.603 33.449 0.154 RESID 500 (K): H 8.100 8.100 8.046 0.054 RESID 501 (Y): N 114.551 114.551 110.884 3.667 RESID 501 (Y): HA 4.782 4.782 5.022 -0.240 RESID 501 (Y): CA 55.002 55.002 54.385 0.617 RESID 501 (Y): CB 41.643 41.643 40.521 1.122 RESID 501 (Y): H 7.259 7.259 7.253 0.006 RESID 502 (W): N 119.304 119.304 119.735 -0.431 RESID 502 (W): HA 5.351 5.351 5.021 0.330 RESID 502 (W): CA 55.377 55.377 54.941 0.436 RESID 502 (W): CB 30.599 30.599 31.614 -1.015 RESID 502 (W): H 8.399 8.399 8.766 -0.367 RESID 503 (F): N 119.216 119.216 119.048 0.168 RESID 503 (F): HA 5.382 5.382 5.725 -0.343 RESID 503 (F): CA 54.961 54.961 55.216 -0.255 RESID 503 (F): CB 41.607 41.607 42.284 -0.677 RESID 503 (F): H 8.840 8.840 8.253 0.587 RESID 504 (K): N 120.145 120.145 122.630 -2.485 RESID 504 (K): HA 4.887 4.887 4.671 0.216 RESID 504 (K): CA 55.586 55.586 54.682 0.904 RESID 504 (K): CB 36.415 36.415 34.887 1.528 RESID 504 (K): H 8.870 8.870 9.089 -0.219 RESID 505 (K): N 126.170 126.170 124.142 2.028 RESID 505 (K): HA 4.901 4.901 5.047 -0.146 RESID 505 (K): CA 55.352 55.352 55.085 0.267 RESID 505 (K): CB 34.907 34.907 34.062 0.845 RESID 505 (K): H 8.838 8.838 8.649 0.189 RESID 506 (D): N 125.883 125.883 126.064 -0.181 RESID 506 (D): HA 4.839 4.839 4.708 0.131 RESID 506 (D): CA 52.564 52.564 53.985 -1.421 RESID 506 (D): CB 41.961 41.961 42.060 -0.099 RESID 506 (D): H 8.947 8.947 8.579 0.368 RESID 507 (G): N 114.432 114.432 113.878 0.554 RESID 507 (G): CA 47.615 47.615 46.980 0.635 RESID 507 (G): H 9.004 9.004 8.749 0.255 RESID 508 (Q): N 128.557 128.557 123.490 5.067 RESID 508 (Q): HA 4.119 4.119 4.403 -0.284 RESID 508 (Q): CA 57.237 57.237 55.356 1.881 RESID 508 (Q): CB 29.867 29.867 30.031 -0.164 RESID 508 (Q): H 9.448 9.448 8.246 1.202 RESID 509 (R): N 120.332 120.332 121.071 -0.739 RESID 509 (R): HA 4.986 4.986 4.544 0.442 RESID 509 (R): CA 56.146 56.146 56.110 0.036 RESID 509 (R): CB 32.012 32.012 32.066 -0.054 RESID 509 (R): H 8.215 8.215 7.971 0.244 RESID 510 (H): N 122.773 122.773 122.212 0.561 RESID 510 (H): HA 5.136 5.136 5.952 -0.816 RESID 510 (H): CA 56.449 56.449 55.194 1.255 RESID 510 (H): CB 35.290 35.290 32.375 2.915 RESID 510 (H): H 8.786 8.786 8.723 0.063 RESID 511 (H): N 119.128 119.128 123.107 -3.979 RESID 511 (H): HA 6.075 6.075 5.053 1.022 RESID 511 (H): CA 53.818 53.818 55.182 -1.364 RESID 511 (H): CB 33.422 33.422 33.026 0.396 RESID 511 (H): H 9.269 9.269 9.134 0.135 RESID 512 (L): N 125.504 125.504 127.562 -2.058 RESID 512 (L): HA 4.384 4.384 5.040 -0.656 RESID 512 (L): CA 54.196 54.196 53.892 0.304 RESID 512 (L): CB 42.275 42.275 44.330 -2.055 RESID 512 (L): H 8.345 8.345 9.471 -1.126 RESID 513 (I): N 127.867 127.867 128.088 -0.221 RESID 513 (I): HA 4.907 4.907 4.359 0.548 RESID 513 (I): CA 59.524 59.524 60.724 -1.200 RESID 513 (I): CB 40.044 40.044 39.561 0.483 RESID 513 (I): H 8.776 8.776 9.399 -0.623 RESID 514 (I): N 125.882 125.882 128.915 -3.033 RESID 514 (I): HA 4.354 4.354 4.426 -0.072 RESID 514 (I): CA 60.058 60.058 60.828 -0.770 RESID 514 (I): CB 39.802 39.802 38.346 1.456 RESID 514 (I): H 8.777 8.777 8.900 -0.123 RESID 515 (N): N 124.270 124.270 126.041 -1.771 RESID 515 (N): HA 4.277 4.277 4.512 -0.235 RESID 515 (N): CA 57.166 57.166 55.367 1.799 RESID 515 (N): CB 38.944 38.944 38.967 -0.023 RESID 515 (N): H 8.068 8.068 8.758 -0.690 RESID 516 (E): N 117.624 117.624 118.120 -0.496 RESID 516 (E): HA 3.841 3.841 4.561 -0.720 RESID 516 (E): CA 55.032 55.032 55.337 -0.305 RESID 516 (E): CB 31.030 31.030 31.925 -0.895 RESID 516 (E): H 8.320 8.320 7.355 0.965 RESID 517 (A): N 125.884 125.884 130.026 -4.142 RESID 517 (A): HA 4.186 4.186 4.456 -0.270 RESID 517 (A): CA 53.726 53.726 52.875 0.851 RESID 517 (A): CB 18.902 18.902 19.701 -0.799 RESID 517 (A): H 8.735 8.735 8.953 -0.218 RESID 518 (M): N 123.090 123.090 121.107 1.983 RESID 518 (M): HA 4.888 4.888 4.680 0.208 RESID 518 (M): CA 53.006 53.006 53.197 -0.191 RESID 518 (M): CB 36.535 36.535 35.386 1.149 RESID 518 (M): H 9.831 9.831 8.388 1.443 RESID 519 (L): N 123.171 123.171 122.925 0.246 RESID 519 (L): HA 3.846 3.846 4.114 -0.268 RESID 519 (L): CA 59.407 59.407 58.029 1.378 RESID 519 (L): CB 40.967 40.967 40.561 0.406 RESID 519 (L): H 9.108 9.108 8.686 0.422 RESID 520 (E): N 115.409 115.409 118.291 -2.882 RESID 520 (E): HA 4.257 4.257 4.104 0.153 RESID 520 (E): CA 58.537 58.537 59.126 -0.589 RESID 520 (E): CB 28.123 28.123 28.855 -0.732 RESID 520 (E): H 9.118 9.118 8.689 0.429 RESID 521 (D): N 117.154 117.154 118.505 -1.351 RESID 521 (D): HA 4.692 4.692 4.682 0.010 RESID 521 (D): CA 56.134 56.134 55.066 1.068 RESID 521 (D): CB 41.053 41.053 41.161 -0.108 RESID 521 (D): H 8.114 8.114 7.797 0.317 RESID 522 (A): N 123.368 123.368 120.636 2.732 RESID 522 (A): HA 4.159 4.159 4.561 -0.402 RESID 522 (A): CA 53.689 53.689 52.157 1.532 RESID 522 (A): CB 19.915 19.915 19.136 0.779 RESID 522 (A): H 7.572 7.572 7.256 0.316 RESID 523 (G): N 107.946 107.946 105.683 2.263 RESID 523 (G): CA 45.093 45.093 44.179 0.914 RESID 523 (G): H 8.509 8.509 7.245 1.264 RESID 524 (H): N 119.840 119.840 120.166 -0.326 RESID 524 (H): HA 5.290 5.290 4.624 0.666 RESID 524 (H): CA 56.034 56.034 54.142 1.892 RESID 524 (H): CB 30.145 30.145 28.563 1.582 RESID 524 (H): H 9.142 9.142 8.281 0.861 RESID 525 (Y): N 127.518 127.518 126.084 1.434 RESID 525 (Y): HA 5.218 5.218 5.129 0.089 RESID 525 (Y): CA 57.358 57.358 57.945 -0.587 RESID 525 (Y): CB 40.926 40.926 39.420 1.506 RESID 525 (Y): H 9.590 9.590 8.344 1.246 RESID 526 (A): N 121.840 121.840 125.779 -3.939 RESID 526 (A): HA 5.608 5.608 5.146 0.462 RESID 526 (A): CA 49.627 49.627 49.902 -0.275 RESID 526 (A): CB 24.176 24.176 22.546 1.630 RESID 526 (A): H 9.116 9.116 9.381 -0.265 RESID 527 (L): N 121.819 121.819 123.214 -1.395 RESID 527 (L): HA 4.564 4.564 5.018 -0.454 RESID 527 (L): CA 53.112 53.112 53.109 0.003 RESID 527 (L): CB 42.995 42.995 45.376 -2.381 RESID 527 (L): H 8.177 8.177 9.103 -0.926 RESID 528 (C): N 122.918 122.918 127.712 -4.794 RESID 528 (C): HA 4.995 4.995 4.704 0.291 RESID 528 (C): CA 57.302 57.302 56.959 0.343 RESID 528 (C): CB 29.928 29.928 27.003 2.925 RESID 528 (C): H 8.991 8.991 9.191 -0.200 RESID 529 (T): N 116.311 116.311 119.863 -3.552 RESID 529 (T): HA 4.717 4.717 4.746 -0.029 RESID 529 (T): CA 59.605 59.605 60.304 -0.699 RESID 529 (T): CB 71.228 71.228 71.016 0.212 RESID 529 (T): H 8.688 8.688 8.302 0.386 RESID 530 (S): N 115.043 115.043 118.076 -3.033 RESID 530 (S): HA 4.284 4.284 4.220 0.064 RESID 530 (S): CA 59.975 59.975 61.306 -1.331 RESID 530 (S): CB 62.698 62.698 63.392 -0.694 RESID 530 (S): H 9.371 9.371 8.942 0.429 RESID 531 (G): N 108.631 108.631 105.860 2.771 RESID 531 (G): CA 45.295 45.295 44.381 0.914 RESID 531 (G): H 8.173 8.173 8.039 0.134 RESID 532 (G): N 109.029 109.029 108.076 0.953 RESID 532 (G): CA 45.389 45.389 42.944 2.445 RESID 532 (G): H 7.540 7.540 7.597 -0.057 RESID 533 (Q): N 116.724 116.724 116.535 0.189 RESID 533 (Q): HA 5.357 5.357 5.178 0.179 RESID 533 (Q): CA 54.682 54.682 54.288 0.394 RESID 533 (Q): CB 32.353 32.353 32.183 0.170 RESID 533 (Q): H 8.309 8.309 8.246 0.063 RESID 534 (A): N 126.868 126.868 126.399 0.469 RESID 534 (A): HA 4.870 4.870 4.859 0.011 RESID 534 (A): CA 50.764 50.764 50.899 -0.135 RESID 534 (A): CB 22.046 22.046 22.365 -0.319 RESID 534 (A): H 8.876 8.876 9.095 -0.219 RESID 535 (L): N 122.735 122.735 122.906 -0.171 RESID 535 (L): HA 5.401 5.401 5.163 0.238 RESID 535 (L): CA 54.530 54.530 54.660 -0.130 RESID 535 (L): CB 46.423 46.423 45.926 0.497 RESID 535 (L): H 8.445 8.445 8.534 -0.089 RESID 536 (A): N 125.503 125.503 128.114 -2.611 RESID 536 (A): HA 4.758 4.758 4.801 -0.043 RESID 536 (A): CA 51.975 51.975 51.268 0.707 RESID 536 (A): CB 24.534 24.534 22.297 2.237 RESID 536 (A): H 9.375 9.375 9.103 0.272 RESID 537 (E): N 121.939 121.939 122.970 -1.031 RESID 537 (E): HA 4.942 4.942 4.182 0.760 RESID 537 (E): CA 55.059 55.059 54.855 0.204 RESID 537 (E): CB 31.991 31.991 29.696 2.295 RESID 537 (E): H 9.320 9.320 8.447 0.873 RESID 538 (L): N 125.030 125.030 127.314 -2.284 RESID 538 (L): HA 5.372 5.372 4.671 0.701 RESID 538 (L): CA 53.663 53.663 53.968 -0.305 RESID 538 (L): CB 45.180 45.180 43.929 1.251 RESID 538 (L): H 9.306 9.306 8.461 0.845 RESID 539 (I): N 130.825 130.825 127.884 2.941 RESID 539 (I): HA 4.304 4.304 4.303 0.001 RESID 539 (I): CA 61.221 61.221 60.757 0.464 RESID 539 (I): CB 39.938 39.938 39.170 0.768 RESID 539 (I): H 8.908 8.908 8.599 0.309 RESID 540 (V): N 125.447 125.447 128.594 -3.147 RESID 540 (V): HA 4.806 4.806 4.495 0.311 RESID 540 (V): CA 60.340 60.340 61.351 -1.011 RESID 540 (V): CB 33.794 33.794 31.674 2.120 RESID 540 (V): H 7.890 7.890 8.695 -0.806 RESID 541 (Q): N 126.060 126.060 127.971 -1.911 RESID 541 (Q): HA 4.652 4.652 4.473 0.179 RESID 541 (Q): CA 54.441 54.441 54.843 -0.402 RESID 541 (Q): CB 30.994 30.994 30.312 0.682 RESID 541 (Q): H 9.089 9.089 8.733 0.355 RESID 542 (E): N 122.213 122.213 122.192 0.021 RESID 542 (E): HA 4.340 4.340 4.329 0.011 RESID 542 (E): CA 57.168 57.168 56.177 0.991 RESID 542 (E): CB 32.061 32.061 30.960 1.101 RESID 542 (E): H 8.763 8.763 8.554 0.209 N HA C CA CB H RESID 452 (M): -2.021 ----- ----- ----- -0.743 0.475 RESID 453 (P): ----- -0.019 ----- 0.767 0.097 ----- RESID 454 (V): 1.026 -0.106 ----- 0.512 1.029 -0.349 RESID 455 (L): 0.716 0.052 ----- -0.547 1.799 0.256 RESID 456 (I): -4.093 0.162 ----- 0.565 0.709 -0.057 RESID 457 (T): -2.029 0.203 ----- -2.098 -1.493 0.279 RESID 458 (R): 2.761 0.117 ----- 0.578 0.280 -0.025 RESID 459 (P): ----- -0.106 ----- 0.404 0.219 ----- RESID 460 (L): -5.537 0.211 ----- 0.816 2.944 -1.844 RESID 461 (E): 0.091 0.668 ----- -2.073 2.675 0.153 RESID 462 (D): 0.407 0.629 ----- 1.161 -0.120 0.099 RESID 463 (Q): -2.361 0.353 ----- -0.806 3.400 1.060 RESID 464 (L): 3.942 0.813 ----- -0.120 0.815 0.121 RESID 465 (V): -2.459 0.056 ----- -1.533 -0.156 -0.049 RESID 466 (M): 3.243 -0.191 ----- -1.236 -2.317 0.046 RESID 467 (V): -0.236 -0.345 ----- 0.748 0.225 -0.463 RESID 468 (G): 2.383 ----- ----- 0.086 ----- 1.578 RESID 469 (Q): 2.298 -0.190 ----- 2.207 -0.692 0.391 RESID 470 (R): 2.227 0.110 ----- -0.051 0.577 -0.390 RESID 471 (V): 7.826 -0.186 ----- 0.033 0.510 0.316 RESID 472 (E): 2.088 0.403 ----- 0.303 0.833 0.589 RESID 473 (F): 1.681 -0.251 ----- 1.543 0.180 0.263 RESID 474 (E): -2.502 0.598 ----- -0.238 0.819 -0.511 RESID 475 (C): -0.786 -0.126 ----- -0.127 1.144 0.538 RESID 476 (E): 0.689 0.736 ----- 0.753 1.792 0.275 RESID 477 (V): 1.823 0.721 ----- -0.164 0.390 0.152 RESID 478 (S): -3.878 -0.375 ----- 1.370 -0.734 0.487 RESID 479 (E): -4.175 0.450 ----- -0.558 2.777 -1.406 RESID 480 (E): -1.801 0.183 ----- 1.411 0.108 0.424 RESID 481 (G): ----- ----- ----- 0.954 ----- ----- RESID 482 (A): -4.402 0.064 ----- 0.232 1.417 -0.069 RESID 483 (Q): -1.557 -0.170 ----- 0.556 -3.782 -0.024 RESID 484 (V): 5.248 0.086 ----- -0.725 -0.164 0.317 RESID 485 (K): -3.131 -0.095 ----- 0.563 0.567 -0.501 RESID 486 (W): -0.222 0.514 ----- -0.654 0.964 0.139 RESID 487 (L): -2.396 0.390 ----- -0.431 -0.161 0.256 RESID 488 (K): -8.596 0.089 ----- 0.205 2.406 -0.371 RESID 489 (D): 2.339 0.114 ----- 0.500 0.309 0.818 RESID 490 (G): -1.984 ----- ----- 0.258 ----- 0.021 RESID 491 (V): 0.348 0.059 ----- 0.141 0.513 0.124 RESID 492 (E): 0.620 0.085 ----- 1.708 -1.198 0.139 RESID 493 (L): 3.087 -0.099 ----- -0.463 -0.529 0.204 RESID 494 (T): 0.498 -0.303 ----- 0.716 0.596 0.061 RESID 495 (R): 0.132 -0.089 ----- 1.141 0.097 -0.131 RESID 496 (E): 0.121 0.214 ----- -1.024 -0.143 0.453 RESID 497 (E): 0.867 -0.033 ----- 0.683 -0.441 -0.033 RESID 498 (T): -6.612 0.221 ----- -0.070 0.795 -0.280 RESID 499 (F): -0.897 0.376 ----- -0.494 -0.000 0.416 RESID 500 (K): 2.218 0.055 ----- -0.832 0.154 0.054 RESID 501 (Y): 3.667 -0.240 ----- 0.617 1.122 0.006 RESID 502 (W): -0.431 0.330 ----- 0.436 -1.015 -0.367 RESID 503 (F): 0.168 -0.343 ----- -0.255 -0.677 0.587 RESID 504 (K): -2.485 0.216 ----- 0.904 1.528 -0.219 RESID 505 (K): 2.028 -0.146 ----- 0.267 0.845 0.189 RESID 506 (D): -0.181 0.131 ----- -1.421 -0.099 0.368 RESID 507 (G): 0.554 ----- ----- 0.635 ----- 0.255 RESID 508 (Q): 5.067 -0.284 ----- 1.881 -0.164 1.202 RESID 509 (R): -0.739 0.442 ----- 0.036 -0.054 0.244 RESID 510 (H): 0.561 -0.816 ----- 1.255 2.915 0.063 RESID 511 (H): -3.979 1.022 ----- -1.364 0.396 0.135 RESID 512 (L): -2.058 -0.656 ----- 0.304 -2.055 -1.126 RESID 513 (I): -0.221 0.548 ----- -1.200 0.483 -0.623 RESID 514 (I): -3.033 -0.072 ----- -0.770 1.456 -0.123 RESID 515 (N): -1.771 -0.235 ----- 1.799 -0.023 -0.690 RESID 516 (E): -0.496 -0.720 ----- -0.305 -0.895 0.965 RESID 517 (A): -4.142 -0.270 ----- 0.851 -0.799 -0.218 RESID 518 (M): 1.983 0.208 ----- -0.191 1.149 1.443 RESID 519 (L): 0.246 -0.268 ----- 1.378 0.406 0.422 RESID 520 (E): -2.882 0.153 ----- -0.589 -0.732 0.429 RESID 521 (D): -1.351 0.010 ----- 1.068 -0.108 0.317 RESID 522 (A): 2.732 -0.402 ----- 1.532 0.779 0.316 RESID 523 (G): 2.263 ----- ----- 0.914 ----- 1.264 RESID 524 (H): -0.326 0.666 ----- 1.892 1.582 0.861 RESID 525 (Y): 1.434 0.089 ----- -0.587 1.506 1.246 RESID 526 (A): -3.939 0.462 ----- -0.275 1.630 -0.265 RESID 527 (L): -1.395 -0.454 ----- 0.003 -2.381 -0.926 RESID 528 (C): -4.794 0.291 ----- 0.343 2.925 -0.200 RESID 529 (T): -3.552 -0.029 ----- -0.699 0.212 0.386 RESID 530 (S): -3.033 0.064 ----- -1.331 -0.694 0.429 RESID 531 (G): 2.771 ----- ----- 0.914 ----- 0.134 RESID 532 (G): 0.953 ----- ----- 2.445 ----- -0.057 RESID 533 (Q): 0.189 0.179 ----- 0.394 0.170 0.063 RESID 534 (A): 0.469 0.011 ----- -0.135 -0.319 -0.219 RESID 535 (L): -0.171 0.238 ----- -0.130 0.497 -0.089 RESID 536 (A): -2.611 -0.043 ----- 0.707 2.237 0.272 RESID 537 (E): -1.031 0.760 ----- 0.204 2.295 0.873 RESID 538 (L): -2.284 0.701 ----- -0.305 1.251 0.845 RESID 539 (I): 2.941 0.001 ----- 0.464 0.768 0.309 RESID 540 (V): -3.147 0.311 ----- -1.011 2.120 -0.806 RESID 541 (Q): -1.911 0.179 ----- -0.402 0.682 0.355 RESID 542 (E): 0.021 0.011 ----- 0.991 1.101 0.209 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 88 Average Difference: 0.419 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 98 Average Difference: -0.117 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 91 Average Difference: -0.197 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 85 Average Difference: -0.462 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 88 Average Difference: -0.139 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.605 0.061 RESID 451 (H): CA 56.039 56.039 55.877 0.162 RESID 451 (H): CB 30.388 30.388 30.312 0.076 RESID 452 (M): N 123.092 123.092 123.583 -0.491 RESID 452 (M): CB 32.012 32.012 32.263 -0.251 RESID 452 (M): H 8.328 8.328 8.277 0.051 RESID 453 (P): HA 4.316 4.316 4.435 -0.119 RESID 453 (P): CA 62.807 62.807 62.182 0.625 RESID 453 (P): CB 32.230 32.230 32.316 -0.086 RESID 454 (V): N 122.113 122.113 121.638 0.475 RESID 454 (V): HA 3.762 3.762 3.886 -0.124 RESID 454 (V): CA 63.093 63.093 62.895 0.198 RESID 454 (V): CB 32.192 32.192 31.404 0.788 RESID 454 (V): H 7.806 7.806 8.333 -0.527 RESID 455 (L): N 129.322 129.322 127.720 1.602 RESID 455 (L): HA 4.459 4.459 4.404 0.055 RESID 455 (L): CA 53.133 53.133 54.638 -1.504 RESID 455 (L): CB 43.699 43.699 42.886 0.813 RESID 455 (L): H 8.586 8.586 8.239 0.347 RESID 456 (I): N 120.924 120.924 121.855 -0.931 RESID 456 (I): HA 4.259 4.259 4.231 0.028 RESID 456 (I): CA 60.937 60.937 60.122 0.815 RESID 456 (I): CB 36.860 36.860 36.671 0.189 RESID 456 (I): H 8.519 8.519 8.350 0.169 RESID 457 (T): N 120.896 120.896 120.832 0.064 RESID 457 (T): HA 4.297 4.297 4.311 -0.014 RESID 457 (T): CA 62.783 62.783 62.439 0.344 RESID 457 (T): CB 67.927 67.927 69.770 -1.843 RESID 457 (T): H 8.671 8.671 8.372 0.299 RESID 458 (R): N 122.706 122.706 123.072 -0.366 RESID 458 (R): HA 4.931 4.931 4.879 0.052 RESID 458 (R): CA 53.816 53.816 52.640 1.176 RESID 458 (R): CB 32.443 32.443 30.563 1.880 RESID 458 (R): H 7.576 7.576 7.612 -0.036 RESID 459 (P): HA 4.315 4.315 4.537 -0.222 RESID 459 (P): CA 62.763 62.763 62.475 0.288 RESID 459 (P): CB 32.644 32.644 32.619 0.025 RESID 460 (L): N 115.406 115.406 120.611 -5.205 RESID 460 (L): HA 4.575 4.575 4.375 0.200 RESID 460 (L): CA 55.114 55.114 53.430 1.684 RESID 460 (L): CB 45.383 45.383 42.422 2.962 RESID 460 (L): H 6.134 6.134 8.060 -1.926 RESID 461 (E): N 120.629 120.629 119.575 1.054 RESID 461 (E): HA 4.826 4.826 4.180 0.646 RESID 461 (E): CA 54.846 54.846 56.685 -1.839 RESID 461 (E): CB 32.513 32.513 29.414 3.099 RESID 461 (E): H 8.409 8.409 8.018 0.391 RESID 462 (D): N 122.487 122.487 123.040 -0.553 RESID 462 (D): HA 5.043 5.043 4.429 0.614 RESID 462 (D): CA 55.551 55.551 54.687 0.864 RESID 462 (D): CB 41.180 41.180 41.119 0.061 RESID 462 (D): H 8.603 8.603 8.568 0.035 RESID 463 (Q): N 117.119 117.119 120.312 -3.193 RESID 463 (Q): HA 4.687 4.687 4.335 0.352 RESID 463 (Q): CA 54.383 54.383 55.161 -0.778 RESID 463 (Q): CB 33.212 33.212 29.566 3.646 RESID 463 (Q): H 8.785 8.785 7.794 0.991 RESID 464 (L): N 127.523 127.523 123.593 3.930 RESID 464 (L): HA 5.337 5.337 4.513 0.824 RESID 464 (L): CA 54.511 54.511 54.352 0.159 RESID 464 (L): CB 44.048 44.048 42.971 1.077 RESID 464 (L): H 8.420 8.420 8.338 0.082 RESID 465 (V): N 119.244 119.244 120.518 -1.274 RESID 465 (V): HA 4.796 4.796 4.654 0.142 RESID 465 (V): CA 58.546 58.546 59.529 -0.983 RESID 465 (V): CB 36.136 36.136 35.696 0.440 RESID 465 (V): H 8.730 8.730 8.730 -0.000 RESID 466 (M): N 119.234 119.234 119.724 -0.490 RESID 466 (M): HA 5.269 5.269 5.201 0.068 RESID 466 (M): CA 52.842 52.842 54.763 -1.921 RESID 466 (M): CB 33.563 33.563 34.482 -0.919 RESID 466 (M): H 8.099 8.099 8.096 0.003 RESID 467 (V): N 119.519 119.519 121.629 -2.110 RESID 467 (V): HA 3.457 3.457 3.706 -0.249 RESID 467 (V): CA 64.434 64.434 63.636 0.798 RESID 467 (V): CB 32.220 32.220 32.443 -0.223 RESID 467 (V): H 7.917 7.917 8.303 -0.386 RESID 468 (G): N 115.365 115.365 113.418 1.947 RESID 468 (G): CA 44.814 44.814 44.785 0.029 RESID 468 (G): H 9.845 9.845 8.930 0.915 RESID 469 (Q): N 120.329 120.329 120.107 0.222 RESID 469 (Q): HA 4.433 4.433 4.371 0.062 RESID 469 (Q): CA 55.841 55.841 54.691 1.150 RESID 469 (Q): CB 30.198 30.198 30.205 -0.007 RESID 469 (Q): H 7.984 7.984 7.389 0.595 RESID 470 (R): N 122.940 122.940 123.309 -0.369 RESID 470 (R): HA 4.603 4.603 4.730 -0.127 RESID 470 (R): CA 55.873 55.873 56.062 -0.189 RESID 470 (R): CB 31.614 31.614 30.629 0.985 RESID 470 (R): H 8.138 8.138 8.469 -0.331 RESID 471 (V): N 127.100 127.100 126.807 0.293 RESID 471 (V): HA 4.135 4.135 4.193 -0.058 RESID 471 (V): CA 60.424 60.424 60.783 -0.359 RESID 471 (V): CB 34.725 34.725 34.092 0.633 RESID 471 (V): H 8.869 8.869 7.991 0.878 RESID 472 (E): N 126.220 126.220 125.913 0.307 RESID 472 (E): HA 5.096 5.096 4.470 0.626 RESID 472 (E): CA 54.644 54.644 54.931 -0.287 RESID 472 (E): CB 32.890 32.890 31.541 1.349 RESID 472 (E): H 8.601 8.601 8.482 0.119 RESID 473 (F): N 125.641 125.641 124.825 0.816 RESID 473 (F): HA 4.747 4.747 4.697 0.050 RESID 473 (F): CA 57.513 57.513 55.897 1.616 RESID 473 (F): CB 41.975 41.975 39.609 2.366 RESID 473 (F): H 9.275 9.275 8.512 0.763 RESID 474 (E): N 120.663 120.663 125.019 -4.356 RESID 474 (E): HA 5.369 5.369 4.569 0.800 RESID 474 (E): CA 54.976 54.976 55.564 -0.588 RESID 474 (E): CB 32.849 32.849 31.184 1.665 RESID 474 (E): H 8.452 8.452 8.947 -0.495 RESID 475 (C): N 121.477 121.477 123.468 -1.991 RESID 475 (C): HA 4.818 4.818 4.709 0.109 RESID 475 (C): CA 56.706 56.706 57.886 -1.180 RESID 475 (C): CB 30.937 30.937 29.262 1.675 RESID 475 (C): H 9.015 9.015 8.467 0.548 RESID 476 (E): N 123.383 123.383 127.376 -3.993 RESID 476 (E): HA 5.522 5.522 4.762 0.760 RESID 476 (E): CA 55.076 55.076 54.257 0.820 RESID 476 (E): CB 33.796 33.796 32.472 1.324 RESID 476 (E): H 8.574 8.574 8.224 0.350 RESID 477 (V): N 116.481 116.481 113.337 3.144 RESID 477 (V): HA 5.430 5.430 4.799 0.631 RESID 477 (V): CA 58.827 58.827 59.570 -0.743 RESID 477 (V): CB 34.087 34.087 34.224 -0.137 RESID 477 (V): H 8.739 8.739 8.255 0.484 RESID 478 (S): N 111.234 111.234 114.973 -3.739 RESID 478 (S): HA 4.072 4.072 4.425 -0.353 RESID 478 (S): CA 60.984 60.984 59.973 1.011 RESID 478 (S): CB 63.568 63.568 64.069 -0.501 RESID 478 (S): H 8.779 8.779 8.304 0.475 RESID 479 (E): N 116.983 116.983 120.231 -3.248 RESID 479 (E): HA 4.872 4.872 4.443 0.429 RESID 479 (E): CA 54.615 54.615 55.237 -0.622 RESID 479 (E): CB 33.654 33.654 31.738 1.916 RESID 479 (E): H 6.800 6.800 7.932 -1.132 RESID 480 (E): N 124.422 124.422 126.996 -2.574 RESID 480 (E): HA 4.405 4.405 4.309 0.096 RESID 480 (E): CA 57.861 57.861 57.386 0.475 RESID 480 (E): CB 29.787 29.787 30.026 -0.239 RESID 480 (E): H 9.243 9.243 8.721 0.522 RESID 481 (G): CA 45.916 45.916 45.438 0.478 RESID 482 (A): N 121.277 121.277 125.798 -4.521 RESID 482 (A): HA 4.513 4.513 4.445 0.068 RESID 482 (A): CA 52.243 52.243 51.783 0.460 RESID 482 (A): CB 20.653 20.653 19.104 1.549 RESID 482 (A): H 7.449 7.449 7.548 -0.099 RESID 483 (Q): N 121.318 121.318 124.545 -3.227 RESID 483 (Q): HA 4.481 4.481 4.433 0.048 RESID 483 (Q): CA 55.471 55.471 54.830 0.641 RESID 483 (Q): CB 28.077 28.077 30.011 -1.934 RESID 483 (Q): H 8.541 8.541 8.566 -0.025 RESID 484 (V): N 118.395 118.395 112.663 5.732 RESID 484 (V): HA 4.919 4.919 4.786 0.133 RESID 484 (V): CA 58.491 58.491 58.945 -0.454 RESID 484 (V): CB 34.518 34.518 34.505 0.013 RESID 484 (V): H 8.283 8.283 7.839 0.444 RESID 485 (K): N 119.957 119.957 123.326 -3.369 RESID 485 (K): HA 4.594 4.594 4.570 0.024 RESID 485 (K): CA 55.038 55.038 54.622 0.416 RESID 485 (K): CB 36.678 36.678 36.012 0.666 RESID 485 (K): H 8.039 8.039 8.412 -0.373 RESID 486 (W): N 123.677 123.677 125.267 -1.590 RESID 486 (W): HA 5.608 5.608 4.745 0.863 RESID 486 (W): CA 55.766 55.766 56.421 -0.655 RESID 486 (W): CB 32.033 32.033 30.674 1.359 RESID 486 (W): H 8.767 8.767 8.689 0.078 RESID 487 (L): N 121.292 121.292 125.413 -4.121 RESID 487 (L): HA 5.199 5.199 4.885 0.314 RESID 487 (L): CA 53.645 53.645 53.824 -0.179 RESID 487 (L): CB 46.241 46.241 45.920 0.321 RESID 487 (L): H 9.599 9.599 9.257 0.342 RESID 488 (K): N 119.097 119.097 127.393 -8.296 RESID 488 (K): HA 4.448 4.448 4.202 0.246 RESID 488 (K): CA 55.221 55.221 55.509 -0.288 RESID 488 (K): CB 35.636 35.636 33.099 2.537 RESID 488 (K): H 8.702 8.702 9.083 -0.381 RESID 489 (D): N 130.255 130.255 127.952 2.303 RESID 489 (D): HA 4.377 4.377 4.313 0.064 RESID 489 (D): CA 55.843 55.843 55.538 0.305 RESID 489 (D): CB 40.211 40.211 39.504 0.707 RESID 489 (D): H 9.895 9.895 9.157 0.738 RESID 490 (G): N 101.682 101.682 102.877 -1.195 RESID 490 (G): CA 45.394 45.394 45.006 0.388 RESID 490 (G): H 8.673 8.673 8.615 0.058 RESID 491 (V): N 123.371 123.371 123.162 0.209 RESID 491 (V): HA 4.197 4.197 4.133 0.064 RESID 491 (V): CA 61.597 61.597 61.385 0.212 RESID 491 (V): CB 33.598 33.598 33.111 0.487 RESID 491 (V): H 7.954 7.954 7.904 0.050 RESID 492 (E): N 127.934 127.934 127.879 0.055 RESID 492 (E): HA 4.410 4.410 4.249 0.161 RESID 492 (E): CA 57.649 57.649 56.370 1.279 RESID 492 (E): CB 29.242 29.242 30.145 -0.903 RESID 492 (E): H 8.781 8.781 8.576 0.205 RESID 493 (L): N 127.787 127.787 128.379 -0.592 RESID 493 (L): HA 4.591 4.591 4.507 0.084 RESID 493 (L): CA 54.628 54.628 54.725 -0.097 RESID 493 (L): CB 41.823 41.823 42.663 -0.840 RESID 493 (L): H 8.934 8.934 8.015 0.919 RESID 494 (T): N 114.564 114.564 116.066 -1.502 RESID 494 (T): HA 4.238 4.238 4.470 -0.232 RESID 494 (T): CA 61.209 61.209 60.495 0.714 RESID 494 (T): CB 70.420 70.420 70.397 0.023 RESID 494 (T): H 8.338 8.338 8.304 0.034 RESID 495 (R): N 121.286 121.286 121.134 0.152 RESID 495 (R): HA 4.421 4.421 4.227 0.194 RESID 495 (R): CA 56.805 56.805 57.533 -0.728 RESID 495 (R): CB 30.014 30.014 30.539 -0.525 RESID 495 (R): H 8.580 8.580 8.578 0.002 RESID 496 (E): N 120.070 120.070 120.691 -0.621 RESID 496 (E): HA 4.341 4.341 4.390 -0.049 RESID 496 (E): CA 57.093 57.093 55.683 1.410 RESID 496 (E): CB 29.927 29.927 29.287 0.640 RESID 496 (E): H 8.304 8.304 7.830 0.474 RESID 497 (E): N 120.611 120.611 122.941 -2.330 RESID 497 (E): HA 4.390 4.390 4.434 -0.044 RESID 497 (E): CA 56.781 56.781 55.361 1.420 RESID 497 (E): CB 29.722 29.722 30.830 -1.108 RESID 497 (E): H 8.181 8.181 7.971 0.210 RESID 498 (T): N 113.761 113.761 116.331 -2.570 RESID 498 (T): HA 4.519 4.519 4.049 0.470 RESID 498 (T): CA 61.768 61.768 62.062 -0.294 RESID 498 (T): CB 69.893 69.893 69.604 0.289 RESID 498 (T): H 8.077 8.077 8.303 -0.226 RESID 499 (F): N 119.315 119.315 124.119 -4.804 RESID 499 (F): HA 4.571 4.571 4.567 0.004 RESID 499 (F): CA 58.469 58.469 57.888 0.581 RESID 499 (F): CB 38.648 38.648 38.341 0.307 RESID 499 (F): H 8.089 8.089 8.611 -0.522 RESID 500 (K): N 120.851 120.851 120.335 0.516 RESID 500 (K): HA 4.146 4.146 4.285 -0.139 RESID 500 (K): CA 57.814 57.814 58.274 -0.460 RESID 500 (K): CB 33.603 33.603 33.444 0.159 RESID 500 (K): H 8.100 8.100 7.829 0.271 RESID 501 (Y): N 114.551 114.551 114.707 -0.156 RESID 501 (Y): HA 4.782 4.782 5.525 -0.743 RESID 501 (Y): CA 55.002 55.002 54.772 0.230 RESID 501 (Y): CB 41.643 41.643 40.751 0.892 RESID 501 (Y): H 7.259 7.259 7.642 -0.383 RESID 502 (W): N 119.304 119.304 122.655 -3.351 RESID 502 (W): HA 5.351 5.351 5.076 0.275 RESID 502 (W): CA 55.377 55.377 55.602 -0.225 RESID 502 (W): CB 30.599 30.599 31.944 -1.345 RESID 502 (W): H 8.399 8.399 8.832 -0.433 RESID 503 (F): N 119.216 119.216 115.572 3.644 RESID 503 (F): HA 5.382 5.382 5.372 0.010 RESID 503 (F): CA 54.961 54.961 55.864 -0.903 RESID 503 (F): CB 41.607 41.607 41.862 -0.255 RESID 503 (F): H 8.840 8.840 8.197 0.643 RESID 504 (K): N 120.145 120.145 120.483 -0.338 RESID 504 (K): HA 4.887 4.887 4.832 0.055 RESID 504 (K): CA 55.586 55.586 54.846 0.740 RESID 504 (K): CB 36.415 36.415 36.396 0.019 RESID 504 (K): H 8.870 8.870 9.336 -0.466 RESID 505 (K): N 126.170 126.170 122.010 4.160 RESID 505 (K): HA 4.901 4.901 5.194 -0.293 RESID 505 (K): CA 55.352 55.352 55.357 -0.005 RESID 505 (K): CB 34.907 34.907 35.451 -0.544 RESID 505 (K): H 8.838 8.838 8.571 0.267 RESID 506 (D): N 125.883 125.883 126.967 -1.084 RESID 506 (D): HA 4.839 4.839 4.810 0.029 RESID 506 (D): CA 52.564 52.564 53.336 -0.772 RESID 506 (D): CB 41.961 41.961 41.221 0.740 RESID 506 (D): H 8.947 8.947 8.676 0.271 RESID 507 (G): N 114.432 114.432 112.773 1.659 RESID 507 (G): CA 47.615 47.615 46.979 0.636 RESID 507 (G): H 9.004 9.004 8.536 0.468 RESID 508 (Q): N 128.557 128.557 123.405 5.152 RESID 508 (Q): HA 4.119 4.119 4.121 -0.002 RESID 508 (Q): CA 57.237 57.237 56.657 0.580 RESID 508 (Q): CB 29.867 29.867 29.298 0.569 RESID 508 (Q): H 9.448 9.448 8.299 1.149 RESID 509 (R): N 120.332 120.332 120.775 -0.443 RESID 509 (R): HA 4.986 4.986 4.437 0.549 RESID 509 (R): CA 56.146 56.146 55.830 0.316 RESID 509 (R): CB 32.012 32.012 31.691 0.322 RESID 509 (R): H 8.215 8.215 7.758 0.457 RESID 510 (H): N 122.773 122.773 123.252 -0.479 RESID 510 (H): HA 5.136 5.136 5.572 -0.436 RESID 510 (H): CA 56.449 56.449 55.268 1.181 RESID 510 (H): CB 35.290 35.290 31.866 3.424 RESID 510 (H): H 8.786 8.786 8.771 0.015 RESID 511 (H): N 119.128 119.128 122.755 -3.627 RESID 511 (H): HA 6.075 6.075 4.959 1.116 RESID 511 (H): CA 53.818 53.818 54.921 -1.103 RESID 511 (H): CB 33.422 33.422 33.175 0.247 RESID 511 (H): H 9.269 9.269 9.637 -0.368 RESID 512 (L): N 125.504 125.504 127.052 -1.548 RESID 512 (L): HA 4.384 4.384 4.831 -0.447 RESID 512 (L): CA 54.196 54.196 53.706 0.490 RESID 512 (L): CB 42.275 42.275 44.596 -2.321 RESID 512 (L): H 8.345 8.345 9.030 -0.685 RESID 513 (I): N 127.867 127.867 126.834 1.033 RESID 513 (I): HA 4.907 4.907 4.106 0.801 RESID 513 (I): CA 59.524 59.524 59.934 -0.410 RESID 513 (I): CB 40.044 40.044 39.376 0.668 RESID 513 (I): H 8.776 8.776 9.035 -0.259 RESID 514 (I): N 125.882 125.882 128.740 -2.858 RESID 514 (I): HA 4.354 4.354 4.319 0.035 RESID 514 (I): CA 60.058 60.058 61.072 -1.014 RESID 514 (I): CB 39.802 39.802 38.056 1.746 RESID 514 (I): H 8.777 8.777 8.233 0.544 RESID 515 (N): N 124.270 124.270 125.626 -1.356 RESID 515 (N): HA 4.277 4.277 4.574 -0.297 RESID 515 (N): CA 57.166 57.166 55.644 1.522 RESID 515 (N): CB 38.944 38.944 39.331 -0.387 RESID 515 (N): H 8.068 8.068 9.091 -1.023 RESID 516 (E): N 117.624 117.624 117.799 -0.175 RESID 516 (E): HA 3.841 3.841 4.508 -0.667 RESID 516 (E): CA 55.032 55.032 55.058 -0.026 RESID 516 (E): CB 31.030 31.030 31.707 -0.677 RESID 516 (E): H 8.320 8.320 7.453 0.867 RESID 517 (A): N 125.884 125.884 128.978 -3.094 RESID 517 (A): HA 4.186 4.186 4.296 -0.110 RESID 517 (A): CA 53.726 53.726 52.817 0.909 RESID 517 (A): CB 18.902 18.902 19.610 -0.708 RESID 517 (A): H 8.735 8.735 8.915 -0.180 RESID 518 (M): N 123.090 123.090 122.253 0.837 RESID 518 (M): HA 4.888 4.888 4.758 0.130 RESID 518 (M): CA 53.006 53.006 53.292 -0.286 RESID 518 (M): CB 36.535 36.535 35.914 0.621 RESID 518 (M): H 9.831 9.831 8.186 1.645 RESID 519 (L): N 123.171 123.171 123.208 -0.037 RESID 519 (L): HA 3.846 3.846 4.034 -0.188 RESID 519 (L): CA 59.407 59.407 58.246 1.161 RESID 519 (L): CB 40.967 40.967 41.387 -0.420 RESID 519 (L): H 9.108 9.108 8.697 0.411 RESID 520 (E): N 115.409 115.409 117.423 -2.014 RESID 520 (E): HA 4.257 4.257 4.101 0.156 RESID 520 (E): CA 58.537 58.537 58.511 0.026 RESID 520 (E): CB 28.123 28.123 28.757 -0.634 RESID 520 (E): H 9.118 9.118 8.720 0.398 RESID 521 (D): N 117.154 117.154 119.340 -2.186 RESID 521 (D): HA 4.692 4.692 4.552 0.140 RESID 521 (D): CA 56.134 56.134 54.387 1.747 RESID 521 (D): CB 41.053 41.053 41.237 -0.184 RESID 521 (D): H 8.114 8.114 7.675 0.439 RESID 522 (A): N 123.368 123.368 121.117 2.251 RESID 522 (A): HA 4.159 4.159 4.320 -0.161 RESID 522 (A): CA 53.689 53.689 52.538 1.151 RESID 522 (A): CB 19.915 19.915 18.902 1.013 RESID 522 (A): H 7.572 7.572 7.167 0.405 RESID 523 (G): N 107.946 107.946 105.302 2.644 RESID 523 (G): CA 45.093 45.093 44.337 0.756 RESID 523 (G): H 8.509 8.509 7.420 1.089 RESID 524 (H): N 119.840 119.840 123.674 -3.834 RESID 524 (H): HA 5.290 5.290 4.425 0.865 RESID 524 (H): CA 56.034 56.034 55.455 0.580 RESID 524 (H): CB 30.145 30.145 28.785 1.360 RESID 524 (H): H 9.142 9.142 8.603 0.539 RESID 525 (Y): N 127.518 127.518 124.758 2.760 RESID 525 (Y): HA 5.218 5.218 4.632 0.586 RESID 525 (Y): CA 57.358 57.358 59.049 -1.691 RESID 525 (Y): CB 40.926 40.926 39.096 1.830 RESID 525 (Y): H 9.590 9.590 8.396 1.194 RESID 526 (A): N 121.840 121.840 126.504 -4.664 RESID 526 (A): HA 5.608 5.608 5.261 0.347 RESID 526 (A): CA 49.627 49.627 50.123 -0.496 RESID 526 (A): CB 24.176 24.176 22.598 1.578 RESID 526 (A): H 9.116 9.116 9.115 0.001 RESID 527 (L): N 121.819 121.819 124.019 -2.200 RESID 527 (L): HA 4.564 4.564 5.421 -0.857 RESID 527 (L): CA 53.112 53.112 52.938 0.173 RESID 527 (L): CB 42.995 42.995 45.822 -2.827 RESID 527 (L): H 8.177 8.177 9.068 -0.891 RESID 528 (C): N 122.918 122.918 126.781 -3.863 RESID 528 (C): HA 4.995 4.995 4.687 0.308 RESID 528 (C): CA 57.302 57.302 57.276 0.026 RESID 528 (C): CB 29.928 29.928 27.783 2.145 RESID 528 (C): H 8.991 8.991 8.813 0.178 RESID 529 (T): N 116.311 116.311 120.136 -3.825 RESID 529 (T): HA 4.717 4.717 4.703 0.014 RESID 529 (T): CA 59.605 59.605 60.696 -1.091 RESID 529 (T): CB 71.228 71.228 70.939 0.289 RESID 529 (T): H 8.688 8.688 8.110 0.578 RESID 530 (S): N 115.043 115.043 117.375 -2.332 RESID 530 (S): HA 4.284 4.284 4.335 -0.051 RESID 530 (S): CA 59.975 59.975 60.286 -0.311 RESID 530 (S): CB 62.698 62.698 63.597 -0.899 RESID 530 (S): H 9.371 9.371 8.878 0.493 RESID 531 (G): N 108.631 108.631 108.890 -0.259 RESID 531 (G): CA 45.295 45.295 44.860 0.435 RESID 531 (G): H 8.173 8.173 7.842 0.331 RESID 532 (G): N 109.029 109.029 107.279 1.750 RESID 532 (G): CA 45.389 45.389 44.225 1.164 RESID 532 (G): H 7.540 7.540 7.713 -0.173 RESID 533 (Q): N 116.724 116.724 119.894 -3.170 RESID 533 (Q): HA 5.357 5.357 4.785 0.572 RESID 533 (Q): CA 54.682 54.682 54.742 -0.060 RESID 533 (Q): CB 32.353 32.353 30.726 1.627 RESID 533 (Q): H 8.309 8.309 8.399 -0.090 RESID 534 (A): N 126.868 126.868 130.407 -3.539 RESID 534 (A): HA 4.870 4.870 4.795 0.075 RESID 534 (A): CA 50.764 50.764 50.600 0.164 RESID 534 (A): CB 22.046 22.046 20.890 1.156 RESID 534 (A): H 8.876 8.876 9.051 -0.175 RESID 535 (L): N 122.735 122.735 123.492 -0.757 RESID 535 (L): HA 5.401 5.401 5.138 0.263 RESID 535 (L): CA 54.530 54.530 54.515 0.015 RESID 535 (L): CB 46.423 46.423 45.631 0.792 RESID 535 (L): H 8.445 8.445 8.441 0.004 RESID 536 (A): N 125.503 125.503 127.762 -2.259 RESID 536 (A): HA 4.758 4.758 4.739 0.019 RESID 536 (A): CA 51.975 51.975 51.035 0.940 RESID 536 (A): CB 24.534 24.534 22.160 2.374 RESID 536 (A): H 9.375 9.375 8.670 0.705 RESID 537 (E): N 121.939 121.939 119.734 2.205 RESID 537 (E): HA 4.942 4.942 4.079 0.863 RESID 537 (E): CA 55.059 55.059 55.093 -0.034 RESID 537 (E): CB 31.991 31.991 29.713 2.278 RESID 537 (E): H 9.320 9.320 8.434 0.886 RESID 538 (L): N 125.030 125.030 126.970 -1.940 RESID 538 (L): HA 5.372 5.372 4.702 0.670 RESID 538 (L): CA 53.663 53.663 54.289 -0.626 RESID 538 (L): CB 45.180 45.180 44.332 0.848 RESID 538 (L): H 9.306 9.306 8.022 1.284 RESID 539 (I): N 130.825 130.825 125.909 4.916 RESID 539 (I): HA 4.304 4.304 4.456 -0.152 RESID 539 (I): CA 61.221 61.221 60.674 0.547 RESID 539 (I): CB 39.938 39.938 41.710 -1.772 RESID 539 (I): H 8.908 8.908 8.571 0.337 RESID 540 (V): N 125.447 125.447 126.144 -0.697 RESID 540 (V): HA 4.806 4.806 5.040 -0.234 RESID 540 (V): CA 60.340 60.340 60.760 -0.420 RESID 540 (V): CB 33.794 33.794 33.271 0.523 RESID 540 (V): H 7.890 7.890 8.511 -0.621 RESID 541 (Q): N 126.060 126.060 127.731 -1.671 RESID 541 (Q): HA 4.652 4.652 4.586 0.066 RESID 541 (Q): CA 54.441 54.441 54.327 0.114 RESID 541 (Q): CB 30.994 30.994 30.874 0.120 RESID 541 (Q): H 9.089 9.089 8.513 0.576 RESID 542 (E): N 122.213 122.213 123.583 -1.370 RESID 542 (E): HA 4.340 4.340 4.274 0.066 RESID 542 (E): CA 57.168 57.168 56.110 1.058 RESID 542 (E): CB 32.061 32.061 30.286 1.775 RESID 542 (E): H 8.763 8.763 8.662 0.101 N HA C CA CB H RESID 452 (M): -0.491 ----- ----- ----- -0.251 0.051 RESID 453 (P): ----- -0.119 ----- 0.625 -0.086 ----- RESID 454 (V): 0.475 -0.124 ----- 0.198 0.788 -0.527 RESID 455 (L): 1.602 0.055 ----- -1.504 0.813 0.347 RESID 456 (I): -0.931 0.028 ----- 0.815 0.189 0.169 RESID 457 (T): 0.064 -0.014 ----- 0.344 -1.843 0.299 RESID 458 (R): -0.366 0.052 ----- 1.176 1.880 -0.036 RESID 459 (P): ----- -0.222 ----- 0.288 0.025 ----- RESID 460 (L): -5.205 0.200 ----- 1.684 2.962 -1.926 RESID 461 (E): 1.054 0.646 ----- -1.839 3.099 0.391 RESID 462 (D): -0.553 0.614 ----- 0.864 0.061 0.035 RESID 463 (Q): -3.193 0.352 ----- -0.778 3.646 0.991 RESID 464 (L): 3.930 0.824 ----- 0.159 1.077 0.082 RESID 465 (V): -1.274 0.142 ----- -0.983 0.440 -0.000 RESID 466 (M): -0.490 0.068 ----- -1.921 -0.919 0.003 RESID 467 (V): -2.110 -0.249 ----- 0.798 -0.223 -0.386 RESID 468 (G): 1.947 ----- ----- 0.029 ----- 0.915 RESID 469 (Q): 0.222 0.062 ----- 1.150 -0.007 0.595 RESID 470 (R): -0.369 -0.127 ----- -0.189 0.985 -0.331 RESID 471 (V): 0.293 -0.058 ----- -0.359 0.633 0.878 RESID 472 (E): 0.307 0.626 ----- -0.287 1.349 0.119 RESID 473 (F): 0.816 0.050 ----- 1.616 2.366 0.763 RESID 474 (E): -4.356 0.800 ----- -0.588 1.665 -0.495 RESID 475 (C): -1.991 0.109 ----- -1.180 1.675 0.548 RESID 476 (E): -3.993 0.760 ----- 0.820 1.324 0.350 RESID 477 (V): 3.144 0.631 ----- -0.743 -0.137 0.484 RESID 478 (S): -3.739 -0.353 ----- 1.011 -0.501 0.475 RESID 479 (E): -3.248 0.429 ----- -0.622 1.916 -1.132 RESID 480 (E): -2.574 0.096 ----- 0.475 -0.239 0.522 RESID 481 (G): ----- ----- ----- 0.478 ----- ----- RESID 482 (A): -4.521 0.068 ----- 0.460 1.549 -0.099 RESID 483 (Q): -3.227 0.048 ----- 0.641 -1.934 -0.025 RESID 484 (V): 5.732 0.133 ----- -0.454 0.013 0.444 RESID 485 (K): -3.369 0.024 ----- 0.416 0.666 -0.373 RESID 486 (W): -1.590 0.863 ----- -0.655 1.359 0.078 RESID 487 (L): -4.121 0.314 ----- -0.179 0.321 0.342 RESID 488 (K): -8.296 0.246 ----- -0.288 2.537 -0.381 RESID 489 (D): 2.303 0.064 ----- 0.305 0.707 0.738 RESID 490 (G): -1.195 ----- ----- 0.388 ----- 0.058 RESID 491 (V): 0.209 0.064 ----- 0.212 0.487 0.050 RESID 492 (E): 0.055 0.161 ----- 1.279 -0.903 0.205 RESID 493 (L): -0.592 0.084 ----- -0.097 -0.840 0.919 RESID 494 (T): -1.502 -0.232 ----- 0.714 0.023 0.034 RESID 495 (R): 0.152 0.194 ----- -0.728 -0.525 0.002 RESID 496 (E): -0.621 -0.049 ----- 1.410 0.640 0.474 RESID 497 (E): -2.330 -0.044 ----- 1.420 -1.108 0.210 RESID 498 (T): -2.570 0.470 ----- -0.294 0.289 -0.226 RESID 499 (F): -4.804 0.004 ----- 0.581 0.307 -0.522 RESID 500 (K): 0.516 -0.139 ----- -0.460 0.159 0.271 RESID 501 (Y): -0.156 -0.743 ----- 0.230 0.892 -0.383 RESID 502 (W): -3.351 0.275 ----- -0.225 -1.345 -0.433 RESID 503 (F): 3.644 0.010 ----- -0.903 -0.255 0.643 RESID 504 (K): -0.338 0.055 ----- 0.740 0.019 -0.466 RESID 505 (K): 4.160 -0.293 ----- -0.005 -0.544 0.267 RESID 506 (D): -1.084 0.029 ----- -0.772 0.740 0.271 RESID 507 (G): 1.659 ----- ----- 0.636 ----- 0.468 RESID 508 (Q): 5.152 -0.002 ----- 0.580 0.569 1.149 RESID 509 (R): -0.443 0.549 ----- 0.316 0.322 0.457 RESID 510 (H): -0.479 -0.436 ----- 1.181 3.424 0.015 RESID 511 (H): -3.627 1.116 ----- -1.103 0.247 -0.368 RESID 512 (L): -1.548 -0.447 ----- 0.490 -2.321 -0.685 RESID 513 (I): 1.033 0.801 ----- -0.410 0.668 -0.259 RESID 514 (I): -2.858 0.035 ----- -1.014 1.746 0.544 RESID 515 (N): -1.356 -0.297 ----- 1.522 -0.387 -1.023 RESID 516 (E): -0.175 -0.667 ----- -0.026 -0.677 0.867 RESID 517 (A): -3.094 -0.110 ----- 0.909 -0.708 -0.180 RESID 518 (M): 0.837 0.130 ----- -0.286 0.621 1.645 RESID 519 (L): -0.037 -0.188 ----- 1.161 -0.420 0.411 RESID 520 (E): -2.014 0.156 ----- 0.026 -0.634 0.398 RESID 521 (D): -2.186 0.140 ----- 1.747 -0.184 0.439 RESID 522 (A): 2.251 -0.161 ----- 1.151 1.013 0.405 RESID 523 (G): 2.644 ----- ----- 0.756 ----- 1.089 RESID 524 (H): -3.834 0.865 ----- 0.580 1.360 0.539 RESID 525 (Y): 2.760 0.586 ----- -1.691 1.830 1.194 RESID 526 (A): -4.664 0.347 ----- -0.496 1.578 0.001 RESID 527 (L): -2.200 -0.857 ----- 0.173 -2.827 -0.891 RESID 528 (C): -3.863 0.308 ----- 0.026 2.145 0.178 RESID 529 (T): -3.825 0.014 ----- -1.091 0.289 0.578 RESID 530 (S): -2.332 -0.051 ----- -0.311 -0.899 0.493 RESID 531 (G): -0.259 ----- ----- 0.435 ----- 0.331 RESID 532 (G): 1.750 ----- ----- 1.164 ----- -0.173 RESID 533 (Q): -3.170 0.572 ----- -0.060 1.627 -0.090 RESID 534 (A): -3.539 0.075 ----- 0.164 1.156 -0.175 RESID 535 (L): -0.757 0.263 ----- 0.015 0.792 0.004 RESID 536 (A): -2.259 0.019 ----- 0.940 2.374 0.705 RESID 537 (E): 2.205 0.863 ----- -0.034 2.278 0.886 RESID 538 (L): -1.940 0.670 ----- -0.626 0.848 1.284 RESID 539 (I): 4.916 -0.152 ----- 0.547 -1.772 0.337 RESID 540 (V): -0.697 -0.234 ----- -0.420 0.523 -0.621 RESID 541 (Q): -1.671 0.066 ----- 0.114 0.120 0.576 RESID 542 (E): -1.370 0.066 ----- 1.058 1.775 0.101 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 88 Average Difference: 0.874 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 98 Average Difference: -0.147 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.823 ppm Count: 91 Average Difference: -0.149 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 85 Average Difference: -0.500 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 88 Average Difference: -0.181 +/- 0.567 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 451 (H): HA 4.666 4.666 4.835 -0.169 RESID 451 (H): CA 56.039 56.039 55.301 0.738 RESID 451 (H): CB 30.388 30.388 31.192 -0.804 RESID 452 (M): N 123.092 123.092 121.875 1.217 RESID 452 (M): CB 32.012 32.012 33.567 -1.555 RESID 452 (M): H 8.328 8.328 8.433 -0.105 RESID 453 (P): HA 4.316 4.316 4.529 -0.213 RESID 453 (P): CA 62.807 62.807 62.260 0.547 RESID 453 (P): CB 32.230 32.230 32.410 -0.180 RESID 454 (V): N 122.113 122.113 123.215 -1.102 RESID 454 (V): HA 3.762 3.762 3.994 -0.232 RESID 454 (V): CA 63.093 63.093 62.285 0.808 RESID 454 (V): CB 32.192 32.192 31.452 0.740 RESID 454 (V): H 7.806 7.806 8.313 -0.507 RESID 455 (L): N 129.322 129.322 128.540 0.782 RESID 455 (L): HA 4.459 4.459 4.517 -0.058 RESID 455 (L): CA 53.133 53.133 53.562 -0.429 RESID 455 (L): CB 43.699 43.699 44.267 -0.568 RESID 455 (L): H 8.586 8.586 8.677 -0.091 RESID 456 (I): N 120.924 120.924 120.346 0.578 RESID 456 (I): HA 4.259 4.259 4.181 0.078 RESID 456 (I): CA 60.937 60.937 60.356 0.581 RESID 456 (I): CB 36.860 36.860 36.471 0.389 RESID 456 (I): H 8.519 8.519 8.335 0.184 RESID 457 (T): N 120.896 120.896 123.948 -3.052 RESID 457 (T): HA 4.297 4.297 4.219 0.078 RESID 457 (T): CA 62.783 62.783 63.867 -1.084 RESID 457 (T): CB 67.927 67.927 69.530 -1.603 RESID 457 (T): H 8.671 8.671 8.741 -0.070 RESID 458 (R): N 122.706 122.706 121.752 0.954 RESID 458 (R): HA 4.931 4.931 4.854 0.077 RESID 458 (R): CA 53.816 53.816 52.595 1.221 RESID 458 (R): CB 32.443 32.443 29.984 2.459 RESID 458 (R): H 7.576 7.576 7.526 0.050 RESID 459 (P): HA 4.315 4.315 4.448 -0.133 RESID 459 (P): CA 62.763 62.763 62.591 0.172 RESID 459 (P): CB 32.644 32.644 32.230 0.415 RESID 460 (L): N 115.406 115.406 120.893 -5.487 RESID 460 (L): HA 4.575 4.575 4.477 0.098 RESID 460 (L): CA 55.114 55.114 54.154 0.960 RESID 460 (L): CB 45.383 45.383 42.768 2.615 RESID 460 (L): H 6.134 6.134 7.987 -1.853 RESID 461 (E): N 120.629 120.629 120.573 0.056 RESID 461 (E): HA 4.826 4.826 4.280 0.546 RESID 461 (E): CA 54.846 54.846 56.969 -2.123 RESID 461 (E): CB 32.513 32.513 29.982 2.531 RESID 461 (E): H 8.409 8.409 8.780 -0.371 RESID 462 (D): N 122.487 122.487 123.297 -0.810 RESID 462 (D): HA 5.043 5.043 4.548 0.495 RESID 462 (D): CA 55.551 55.551 54.474 1.077 RESID 462 (D): CB 41.180 41.180 41.182 -0.002 RESID 462 (D): H 8.603 8.603 8.630 -0.027 RESID 463 (Q): N 117.119 117.119 119.933 -2.814 RESID 463 (Q): HA 4.687 4.687 4.362 0.325 RESID 463 (Q): CA 54.383 54.383 55.175 -0.791 RESID 463 (Q): CB 33.212 33.212 29.928 3.284 RESID 463 (Q): H 8.785 8.785 7.731 1.054 RESID 464 (L): N 127.523 127.523 123.682 3.841 RESID 464 (L): HA 5.337 5.337 4.573 0.764 RESID 464 (L): CA 54.511 54.511 54.333 0.179 RESID 464 (L): CB 44.048 44.048 43.286 0.762 RESID 464 (L): H 8.420 8.420 8.378 0.042 RESID 465 (V): N 119.244 119.244 120.481 -1.237 RESID 465 (V): HA 4.796 4.796 4.586 0.210 RESID 465 (V): CA 58.546 58.546 59.838 -1.292 RESID 465 (V): CB 36.136 36.136 35.668 0.468 RESID 465 (V): H 8.730 8.730 9.052 -0.322 RESID 466 (M): N 119.234 119.234 118.593 0.641 RESID 466 (M): HA 5.269 5.269 5.209 0.060 RESID 466 (M): CA 52.842 52.842 54.020 -1.178 RESID 466 (M): CB 33.563 33.563 35.304 -1.741 RESID 466 (M): H 8.099 8.099 8.184 -0.085 RESID 467 (V): N 119.519 119.519 120.313 -0.794 RESID 467 (V): HA 3.457 3.457 4.150 -0.693 RESID 467 (V): CA 64.434 64.434 63.536 0.898 RESID 467 (V): CB 32.220 32.220 30.873 1.347 RESID 467 (V): H 7.917 7.917 8.417 -0.500 RESID 468 (G): N 115.365 115.365 114.683 0.682 RESID 468 (G): CA 44.814 44.814 44.884 -0.070 RESID 468 (G): H 9.845 9.845 9.091 0.754 RESID 469 (Q): N 120.329 120.329 119.333 0.996 RESID 469 (Q): HA 4.433 4.433 4.395 0.038 RESID 469 (Q): CA 55.841 55.841 54.668 1.173 RESID 469 (Q): CB 30.198 30.198 29.795 0.403 RESID 469 (Q): H 7.984 7.984 7.481 0.503 RESID 470 (R): N 122.940 122.940 124.922 -1.982 RESID 470 (R): HA 4.603 4.603 4.591 0.012 RESID 470 (R): CA 55.873 55.873 56.477 -0.604 RESID 470 (R): CB 31.614 31.614 30.363 1.251 RESID 470 (R): H 8.138 8.138 8.552 -0.414 RESID 471 (V): N 127.100 127.100 127.945 -0.845 RESID 471 (V): HA 4.135 4.135 4.196 -0.061 RESID 471 (V): CA 60.424 60.424 61.258 -0.834 RESID 471 (V): CB 34.725 34.725 34.025 0.700 RESID 471 (V): H 8.869 8.869 8.190 0.679 RESID 472 (E): N 126.220 126.220 124.766 1.454 RESID 472 (E): HA 5.096 5.096 4.877 0.219 RESID 472 (E): CA 54.644 54.644 53.473 1.171 RESID 472 (E): CB 32.890 32.890 33.215 -0.325 RESID 472 (E): H 8.601 8.601 8.244 0.357 RESID 473 (F): N 125.641 125.641 121.830 3.811 RESID 473 (F): HA 4.747 4.747 4.719 0.028 RESID 473 (F): CA 57.513 57.513 57.049 0.464 RESID 473 (F): CB 41.975 41.975 40.670 1.305 RESID 473 (F): H 9.275 9.275 9.136 0.139 RESID 474 (E): N 120.663 120.663 125.007 -4.344 RESID 474 (E): HA 5.369 5.369 4.640 0.729 RESID 474 (E): CA 54.976 54.976 55.413 -0.437 RESID 474 (E): CB 32.849 32.849 30.288 2.561 RESID 474 (E): H 8.452 8.452 8.939 -0.487 RESID 475 (C): N 121.477 121.477 121.123 0.354 RESID 475 (C): HA 4.818 4.818 4.931 -0.113 RESID 475 (C): CA 56.706 56.706 56.834 -0.127 RESID 475 (C): CB 30.937 30.937 30.362 0.575 RESID 475 (C): H 9.015 9.015 8.789 0.226 RESID 476 (E): N 123.383 123.383 124.521 -1.138 RESID 476 (E): HA 5.522 5.522 5.563 -0.041 RESID 476 (E): CA 55.076 55.076 54.097 0.979 RESID 476 (E): CB 33.796 33.796 33.403 0.393 RESID 476 (E): H 8.574 8.574 8.469 0.105 RESID 477 (V): N 116.481 116.481 117.455 -0.974 RESID 477 (V): HA 5.430 5.430 5.030 0.400 RESID 477 (V): CA 58.827 58.827 58.880 -0.054 RESID 477 (V): CB 34.087 34.087 34.577 -0.490 RESID 477 (V): H 8.739 8.739 8.166 0.573 RESID 478 (S): N 111.234 111.234 114.348 -3.114 RESID 478 (S): HA 4.072 4.072 4.235 -0.163 RESID 478 (S): CA 60.984 60.984 60.456 0.527 RESID 478 (S): CB 63.568 63.568 63.921 -0.353 RESID 478 (S): H 8.779 8.779 8.359 0.420 RESID 479 (E): N 116.983 116.983 120.573 -3.590 RESID 479 (E): HA 4.872 4.872 4.439 0.433 RESID 479 (E): CA 54.615 54.615 55.018 -0.403 RESID 479 (E): CB 33.654 33.654 31.536 2.118 RESID 479 (E): H 6.800 6.800 8.059 -1.259 RESID 480 (E): N 124.422 124.422 126.725 -2.303 RESID 480 (E): HA 4.405 4.405 4.267 0.138 RESID 480 (E): CA 57.861 57.861 57.000 0.861 RESID 480 (E): CB 29.787 29.787 30.221 -0.434 RESID 480 (E): H 9.243 9.243 8.551 0.692 RESID 481 (G): CA 45.916 45.916 45.702 0.214 RESID 482 (A): N 121.277 121.277 120.636 0.641 RESID 482 (A): HA 4.513 4.513 4.399 0.114 RESID 482 (A): CA 52.243 52.243 51.541 0.702 RESID 482 (A): CB 20.653 20.653 21.073 -0.420 RESID 482 (A): H 7.449 7.449 7.589 -0.140 RESID 483 (Q): N 121.318 121.318 120.882 0.436 RESID 483 (Q): HA 4.481 4.481 4.629 -0.148 RESID 483 (Q): CA 55.471 55.471 54.887 0.584 RESID 483 (Q): CB 28.077 28.077 30.829 -2.752 RESID 483 (Q): H 8.541 8.541 8.704 -0.163 RESID 484 (V): N 118.395 118.395 120.083 -1.688 RESID 484 (V): HA 4.919 4.919 4.718 0.201 RESID 484 (V): CA 58.491 58.491 59.086 -0.595 RESID 484 (V): CB 34.518 34.518 33.527 0.991 RESID 484 (V): H 8.283 8.283 8.171 0.112 RESID 485 (K): N 119.957 119.957 125.036 -5.079 RESID 485 (K): HA 4.594 4.594 4.588 0.006 RESID 485 (K): CA 55.038 55.038 54.756 0.282 RESID 485 (K): CB 36.678 36.678 36.410 0.268 RESID 485 (K): H 8.039 8.039 8.483 -0.444 RESID 486 (W): N 123.677 123.677 123.496 0.181 RESID 486 (W): HA 5.608 5.608 4.976 0.632 RESID 486 (W): CA 55.766 55.766 56.371 -0.605 RESID 486 (W): CB 32.033 32.033 30.994 1.039 RESID 486 (W): H 8.767 8.767 8.530 0.237 RESID 487 (L): N 121.292 121.292 124.558 -3.266 RESID 487 (L): HA 5.199 5.199 4.742 0.457 RESID 487 (L): CA 53.645 53.645 54.406 -0.761 RESID 487 (L): CB 46.241 46.241 46.147 0.094 RESID 487 (L): H 9.599 9.599 9.365 0.234 RESID 488 (K): N 119.097 119.097 127.953 -8.856 RESID 488 (K): HA 4.448 4.448 4.637 -0.189 RESID 488 (K): CA 55.221 55.221 54.684 0.537 RESID 488 (K): CB 35.636 35.636 32.923 2.713 RESID 488 (K): H 8.702 8.702 9.066 -0.364 RESID 489 (D): N 130.255 130.255 128.413 1.842 RESID 489 (D): HA 4.377 4.377 4.299 0.078 RESID 489 (D): CA 55.843 55.843 55.622 0.221 RESID 489 (D): CB 40.211 40.211 40.150 0.061 RESID 489 (D): H 9.895 9.895 9.315 0.580 RESID 490 (G): N 101.682 101.682 103.803 -2.121 RESID 490 (G): CA 45.394 45.394 44.916 0.478 RESID 490 (G): H 8.673 8.673 8.568 0.105 RESID 491 (V): N 123.371 123.371 123.881 -0.510 RESID 491 (V): HA 4.197 4.197 4.212 -0.015 RESID 491 (V): CA 61.597 61.597 60.707 0.890 RESID 491 (V): CB 33.598 33.598 32.310 1.288 RESID 491 (V): H 7.954 7.954 8.074 -0.120 RESID 492 (E): N 127.934 127.934 127.972 -0.038 RESID 492 (E): HA 4.410 4.410 4.362 0.048 RESID 492 (E): CA 57.649 57.649 55.938 1.711 RESID 492 (E): CB 29.242 29.242 30.451 -1.209 RESID 492 (E): H 8.781 8.781 8.536 0.245 RESID 493 (L): N 127.787 127.787 128.755 -0.968 RESID 493 (L): HA 4.591 4.591 4.375 0.216 RESID 493 (L): CA 54.628 54.628 54.954 -0.326 RESID 493 (L): CB 41.823 41.823 42.635 -0.812 RESID 493 (L): H 8.934 8.934 8.044 0.890 RESID 494 (T): N 114.564 114.564 115.968 -1.404 RESID 494 (T): HA 4.238 4.238 4.713 -0.475 RESID 494 (T): CA 61.209 61.209 61.829 -0.620 RESID 494 (T): CB 70.420 70.420 70.097 0.323 RESID 494 (T): H 8.338 8.338 8.232 0.106 RESID 495 (R): N 121.286 121.286 124.576 -3.290 RESID 495 (R): HA 4.421 4.421 4.672 -0.251 RESID 495 (R): CA 56.805 56.805 58.498 -1.693 RESID 495 (R): CB 30.014 30.014 30.389 -0.375 RESID 495 (R): H 8.580 8.580 8.881 -0.301 RESID 496 (E): N 120.070 120.070 117.549 2.521 RESID 496 (E): HA 4.341 4.341 4.516 -0.175 RESID 496 (E): CA 57.093 57.093 54.437 2.656 RESID 496 (E): CB 29.927 29.927 28.627 1.300 RESID 496 (E): H 8.304 8.304 8.032 0.272 RESID 497 (E): N 120.611 120.611 120.997 -0.386 RESID 497 (E): HA 4.390 4.390 4.343 0.047 RESID 497 (E): CA 56.781 56.781 56.818 -0.037 RESID 497 (E): CB 29.722 29.722 30.443 -0.721 RESID 497 (E): H 8.181 8.181 7.867 0.314 RESID 498 (T): N 113.761 113.761 114.727 -0.966 RESID 498 (T): HA 4.519 4.519 4.276 0.243 RESID 498 (T): CA 61.768 61.768 62.190 -0.422 RESID 498 (T): CB 69.893 69.893 69.642 0.250 RESID 498 (T): H 8.077 8.077 8.133 -0.056 RESID 499 (F): N 119.315 119.315 117.779 1.536 RESID 499 (F): HA 4.571 4.571 4.631 -0.060 RESID 499 (F): CA 58.469 58.469 56.875 1.594 RESID 499 (F): CB 38.648 38.648 37.892 0.756 RESID 499 (F): H 8.089 8.089 8.383 -0.294 RESID 500 (K): N 120.851 120.851 121.163 -0.312 RESID 500 (K): HA 4.146 4.146 3.904 0.242 RESID 500 (K): CA 57.814 57.814 58.154 -0.340 RESID 500 (K): CB 33.603 33.603 32.567 1.036 RESID 500 (K): H 8.100 8.100 7.648 0.452 RESID 501 (Y): N 114.551 114.551 112.870 1.681 RESID 501 (Y): HA 4.782 4.782 5.649 -0.867 RESID 501 (Y): CA 55.002 55.002 54.859 0.143 RESID 501 (Y): CB 41.643 41.643 41.251 0.392 RESID 501 (Y): H 7.259 7.259 7.064 0.195 RESID 502 (W): N 119.304 119.304 122.154 -2.850 RESID 502 (W): HA 5.351 5.351 5.216 0.135 RESID 502 (W): CA 55.377 55.377 55.582 -0.205 RESID 502 (W): CB 30.599 30.599 31.868 -1.269 RESID 502 (W): H 8.399 8.399 8.923 -0.524 RESID 503 (F): N 119.216 119.216 118.109 1.107 RESID 503 (F): HA 5.382 5.382 5.701 -0.319 RESID 503 (F): CA 54.961 54.961 55.098 -0.137 RESID 503 (F): CB 41.607 41.607 41.884 -0.277 RESID 503 (F): H 8.840 8.840 8.091 0.749 RESID 504 (K): N 120.145 120.145 124.895 -4.750 RESID 504 (K): HA 4.887 4.887 4.872 0.015 RESID 504 (K): CA 55.586 55.586 54.856 0.730 RESID 504 (K): CB 36.415 36.415 34.539 1.876 RESID 504 (K): H 8.870 8.870 9.254 -0.384 RESID 505 (K): N 126.170 126.170 125.196 0.974 RESID 505 (K): HA 4.901 4.901 4.683 0.218 RESID 505 (K): CA 55.352 55.352 54.333 1.019 RESID 505 (K): CB 34.907 34.907 33.932 0.975 RESID 505 (K): H 8.838 8.838 8.734 0.104 RESID 506 (D): N 125.883 125.883 124.742 1.141 RESID 506 (D): HA 4.839 4.839 4.748 0.091 RESID 506 (D): CA 52.564 52.564 53.889 -1.325 RESID 506 (D): CB 41.961 41.961 41.494 0.467 RESID 506 (D): H 8.947 8.947 8.489 0.458 RESID 507 (G): N 114.432 114.432 114.527 -0.095 RESID 507 (G): CA 47.615 47.615 46.281 1.334 RESID 507 (G): H 9.004 9.004 8.174 0.830 RESID 508 (Q): N 128.557 128.557 124.053 4.504 RESID 508 (Q): HA 4.119 4.119 4.239 -0.120 RESID 508 (Q): CA 57.237 57.237 57.213 0.024 RESID 508 (Q): CB 29.867 29.867 29.576 0.291 RESID 508 (Q): H 9.448 9.448 8.665 0.783 RESID 509 (R): N 120.332 120.332 119.017 1.315 RESID 509 (R): HA 4.986 4.986 4.791 0.195 RESID 509 (R): CA 56.146 56.146 55.084 1.062 RESID 509 (R): CB 32.012 32.012 31.864 0.148 RESID 509 (R): H 8.215 8.215 7.511 0.704 RESID 510 (H): N 122.773 122.773 122.055 0.718 RESID 510 (H): HA 5.136 5.136 5.725 -0.589 RESID 510 (H): CA 56.449 56.449 54.266 2.183 RESID 510 (H): CB 35.290 35.290 34.454 0.836 RESID 510 (H): H 8.786 8.786 9.258 -0.472 RESID 511 (H): N 119.128 119.128 119.175 -0.047 RESID 511 (H): HA 6.075 6.075 5.471 0.604 RESID 511 (H): CA 53.818 53.818 55.182 -1.365 RESID 511 (H): CB 33.422 33.422 32.874 0.548 RESID 511 (H): H 9.269 9.269 9.091 0.178 RESID 512 (L): N 125.504 125.504 127.770 -2.266 RESID 512 (L): HA 4.384 4.384 4.807 -0.423 RESID 512 (L): CA 54.196 54.196 53.573 0.623 RESID 512 (L): CB 42.275 42.275 43.554 -1.279 RESID 512 (L): H 8.345 8.345 9.084 -0.739 RESID 513 (I): N 127.867 127.867 128.711 -0.844 RESID 513 (I): HA 4.907 4.907 4.099 0.808 RESID 513 (I): CA 59.524 59.524 60.178 -0.655 RESID 513 (I): CB 40.044 40.044 38.397 1.647 RESID 513 (I): H 8.776 8.776 8.931 -0.155 RESID 514 (I): N 125.882 125.882 129.041 -3.159 RESID 514 (I): HA 4.354 4.354 4.729 -0.375 RESID 514 (I): CA 60.058 60.058 60.612 -0.554 RESID 514 (I): CB 39.802 39.802 38.414 1.387 RESID 514 (I): H 8.777 8.777 8.790 -0.013 RESID 515 (N): N 124.270 124.270 125.603 -1.333 RESID 515 (N): HA 4.277 4.277 4.581 -0.304 RESID 515 (N): CA 57.166 57.166 56.921 0.245 RESID 515 (N): CB 38.944 38.944 39.334 -0.390 RESID 515 (N): H 8.068 8.068 8.391 -0.323 RESID 516 (E): N 117.624 117.624 117.840 -0.216 RESID 516 (E): HA 3.841 3.841 4.692 -0.851 RESID 516 (E): CA 55.032 55.032 55.104 -0.072 RESID 516 (E): CB 31.030 31.030 31.938 -0.908 RESID 516 (E): H 8.320 8.320 8.072 0.248 RESID 517 (A): N 125.884 125.884 129.339 -3.455 RESID 517 (A): HA 4.186 4.186 4.354 -0.168 RESID 517 (A): CA 53.726 53.726 53.057 0.669 RESID 517 (A): CB 18.902 18.902 19.926 -1.024 RESID 517 (A): H 8.735 8.735 8.620 0.115 RESID 518 (M): N 123.090 123.090 122.430 0.660 RESID 518 (M): HA 4.888 4.888 4.907 -0.019 RESID 518 (M): CA 53.006 53.006 53.614 -0.608 RESID 518 (M): CB 36.535 36.535 36.795 -0.260 RESID 518 (M): H 9.831 9.831 9.724 0.107 RESID 519 (L): N 123.171 123.171 123.212 -0.041 RESID 519 (L): HA 3.846 3.846 4.079 -0.233 RESID 519 (L): CA 59.407 59.407 58.256 1.151 RESID 519 (L): CB 40.967 40.967 40.065 0.902 RESID 519 (L): H 9.108 9.108 8.748 0.360 RESID 520 (E): N 115.409 115.409 119.330 -3.921 RESID 520 (E): HA 4.257 4.257 4.053 0.204 RESID 520 (E): CA 58.537 58.537 59.432 -0.895 RESID 520 (E): CB 28.123 28.123 28.826 -0.703 RESID 520 (E): H 9.118 9.118 8.897 0.221 RESID 521 (D): N 117.154 117.154 117.991 -0.837 RESID 521 (D): HA 4.692 4.692 4.514 0.178 RESID 521 (D): CA 56.134 56.134 55.806 0.328 RESID 521 (D): CB 41.053 41.053 40.644 0.409 RESID 521 (D): H 8.114 8.114 8.092 0.022 RESID 522 (A): N 123.368 123.368 121.104 2.264 RESID 522 (A): HA 4.159 4.159 4.684 -0.525 RESID 522 (A): CA 53.689 53.689 52.666 1.023 RESID 522 (A): CB 19.915 19.915 18.957 0.958 RESID 522 (A): H 7.572 7.572 7.175 0.397 RESID 523 (G): N 107.946 107.946 105.746 2.200 RESID 523 (G): CA 45.093 45.093 43.591 1.502 RESID 523 (G): H 8.509 8.509 7.226 1.283 RESID 524 (H): N 119.840 119.840 119.212 0.628 RESID 524 (H): HA 5.290 5.290 4.450 0.840 RESID 524 (H): CA 56.034 56.034 56.619 -0.585 RESID 524 (H): CB 30.145 30.145 29.711 0.434 RESID 524 (H): H 9.142 9.142 8.797 0.345 RESID 525 (Y): N 127.518 127.518 124.825 2.693 RESID 525 (Y): HA 5.218 5.218 4.541 0.677 RESID 525 (Y): CA 57.358 57.358 58.770 -1.412 RESID 525 (Y): CB 40.926 40.926 39.299 1.627 RESID 525 (Y): H 9.590 9.590 9.075 0.515 RESID 526 (A): N 121.840 121.840 125.761 -3.921 RESID 526 (A): HA 5.608 5.608 5.411 0.197 RESID 526 (A): CA 49.627 49.627 49.964 -0.337 RESID 526 (A): CB 24.176 24.176 22.637 1.539 RESID 526 (A): H 9.116 9.116 9.387 -0.271 RESID 527 (L): N 121.819 121.819 124.411 -2.592 RESID 527 (L): HA 4.564 4.564 4.967 -0.403 RESID 527 (L): CA 53.112 53.112 53.104 0.008 RESID 527 (L): CB 42.995 42.995 44.883 -1.888 RESID 527 (L): H 8.177 8.177 8.905 -0.728 RESID 528 (C): N 122.918 122.918 127.527 -4.609 RESID 528 (C): HA 4.995 4.995 4.668 0.327 RESID 528 (C): CA 57.302 57.302 56.611 0.691 RESID 528 (C): CB 29.928 29.928 28.610 1.318 RESID 528 (C): H 8.991 8.991 8.885 0.106 RESID 529 (T): N 116.311 116.311 122.526 -6.215 RESID 529 (T): HA 4.717 4.717 4.824 -0.107 RESID 529 (T): CA 59.605 59.605 60.178 -0.573 RESID 529 (T): CB 71.228 71.228 71.458 -0.230 RESID 529 (T): H 8.688 8.688 8.162 0.526 RESID 530 (S): N 115.043 115.043 116.300 -1.257 RESID 530 (S): HA 4.284 4.284 4.245 0.039 RESID 530 (S): CA 59.975 59.975 60.645 -0.670 RESID 530 (S): CB 62.698 62.698 63.259 -0.561 RESID 530 (S): H 9.371 9.371 8.703 0.668 RESID 531 (G): N 108.631 108.631 109.272 -0.641 RESID 531 (G): CA 45.295 45.295 44.684 0.611 RESID 531 (G): H 8.173 8.173 7.555 0.618 RESID 532 (G): N 109.029 109.029 108.343 0.686 RESID 532 (G): CA 45.389 45.389 44.347 1.042 RESID 532 (G): H 7.540 7.540 8.418 -0.878 RESID 533 (Q): N 116.724 116.724 115.413 1.311 RESID 533 (Q): HA 5.357 5.357 5.029 0.328 RESID 533 (Q): CA 54.682 54.682 54.297 0.385 RESID 533 (Q): CB 32.353 32.353 32.495 -0.141 RESID 533 (Q): H 8.309 8.309 8.170 0.139 RESID 534 (A): N 126.868 126.868 125.078 1.790 RESID 534 (A): HA 4.870 4.870 4.761 0.109 RESID 534 (A): CA 50.764 50.764 50.704 0.060 RESID 534 (A): CB 22.046 22.046 20.203 1.843 RESID 534 (A): H 8.876 8.876 8.842 0.034 RESID 535 (L): N 122.735 122.735 125.795 -3.060 RESID 535 (L): HA 5.401 5.401 5.390 0.011 RESID 535 (L): CA 54.530 54.530 53.718 0.812 RESID 535 (L): CB 46.423 46.423 44.510 1.913 RESID 535 (L): H 8.445 8.445 8.645 -0.200 RESID 536 (A): N 125.503 125.503 129.328 -3.825 RESID 536 (A): HA 4.758 4.758 4.942 -0.184 RESID 536 (A): CA 51.975 51.975 51.691 0.284 RESID 536 (A): CB 24.534 24.534 22.501 2.033 RESID 536 (A): H 9.375 9.375 8.953 0.422 RESID 537 (E): N 121.939 121.939 121.056 0.883 RESID 537 (E): HA 4.942 4.942 4.414 0.528 RESID 537 (E): CA 55.059 55.059 54.783 0.276 RESID 537 (E): CB 31.991 31.991 30.720 1.271 RESID 537 (E): H 9.320 9.320 8.395 0.925 RESID 538 (L): N 125.030 125.030 128.099 -3.069 RESID 538 (L): HA 5.372 5.372 4.749 0.623 RESID 538 (L): CA 53.663 53.663 54.205 -0.541 RESID 538 (L): CB 45.180 45.180 43.683 1.497 RESID 538 (L): H 9.306 9.306 8.187 1.119 RESID 539 (I): N 130.825 130.825 127.843 2.982 RESID 539 (I): HA 4.304 4.304 4.269 0.035 RESID 539 (I): CA 61.221 61.221 60.884 0.337 RESID 539 (I): CB 39.938 39.938 39.645 0.293 RESID 539 (I): H 8.908 8.908 8.465 0.443 RESID 540 (V): N 125.447 125.447 126.697 -1.250 RESID 540 (V): HA 4.806 4.806 4.768 0.038 RESID 540 (V): CA 60.340 60.340 60.485 -0.145 RESID 540 (V): CB 33.794 33.794 31.682 2.112 RESID 540 (V): H 7.890 7.890 8.688 -0.798 RESID 541 (Q): N 126.060 126.060 127.043 -0.983 RESID 541 (Q): HA 4.652 4.652 4.638 0.014 RESID 541 (Q): CA 54.441 54.441 54.135 0.306 RESID 541 (Q): CB 30.994 30.994 31.055 -0.061 RESID 541 (Q): H 9.089 9.089 8.820 0.269 RESID 542 (E): N 122.213 122.213 121.093 1.120 RESID 542 (E): HA 4.340 4.340 4.322 0.018 RESID 542 (E): CA 57.168 57.168 56.282 0.886 RESID 542 (E): CB 32.061 32.061 30.703 1.358 RESID 542 (E): H 8.763 8.763 8.524 0.239 N HA C CA CB H RESID 452 (M): 1.217 ----- ----- ----- -1.555 -0.105 RESID 453 (P): ----- -0.213 ----- 0.547 -0.180 ----- RESID 454 (V): -1.102 -0.232 ----- 0.808 0.740 -0.507 RESID 455 (L): 0.782 -0.058 ----- -0.429 -0.568 -0.091 RESID 456 (I): 0.578 0.078 ----- 0.581 0.389 0.184 RESID 457 (T): -3.052 0.078 ----- -1.084 -1.603 -0.070 RESID 458 (R): 0.954 0.077 ----- 1.221 2.459 0.050 RESID 459 (P): ----- -0.133 ----- 0.172 0.415 ----- RESID 460 (L): -5.487 0.098 ----- 0.960 2.615 -1.853 RESID 461 (E): 0.056 0.546 ----- -2.123 2.531 -0.371 RESID 462 (D): -0.810 0.495 ----- 1.077 -0.002 -0.027 RESID 463 (Q): -2.814 0.325 ----- -0.791 3.284 1.054 RESID 464 (L): 3.841 0.764 ----- 0.179 0.762 0.042 RESID 465 (V): -1.237 0.210 ----- -1.292 0.468 -0.322 RESID 466 (M): 0.641 0.060 ----- -1.178 -1.741 -0.085 RESID 467 (V): -0.794 -0.693 ----- 0.898 1.347 -0.500 RESID 468 (G): 0.682 ----- ----- -0.070 ----- 0.754 RESID 469 (Q): 0.996 0.038 ----- 1.173 0.403 0.503 RESID 470 (R): -1.982 0.012 ----- -0.604 1.251 -0.414 RESID 471 (V): -0.845 -0.061 ----- -0.834 0.700 0.679 RESID 472 (E): 1.454 0.219 ----- 1.171 -0.325 0.357 RESID 473 (F): 3.811 0.028 ----- 0.464 1.305 0.139 RESID 474 (E): -4.344 0.729 ----- -0.437 2.561 -0.487 RESID 475 (C): 0.354 -0.113 ----- -0.127 0.575 0.226 RESID 476 (E): -1.138 -0.041 ----- 0.979 0.393 0.105 RESID 477 (V): -0.974 0.400 ----- -0.054 -0.490 0.573 RESID 478 (S): -3.114 -0.163 ----- 0.527 -0.353 0.420 RESID 479 (E): -3.590 0.433 ----- -0.403 2.118 -1.259 RESID 480 (E): -2.303 0.138 ----- 0.861 -0.434 0.692 RESID 481 (G): ----- ----- ----- 0.214 ----- ----- RESID 482 (A): 0.641 0.114 ----- 0.702 -0.420 -0.140 RESID 483 (Q): 0.436 -0.148 ----- 0.584 -2.752 -0.163 RESID 484 (V): -1.688 0.201 ----- -0.595 0.991 0.112 RESID 485 (K): -5.079 0.006 ----- 0.282 0.268 -0.444 RESID 486 (W): 0.181 0.632 ----- -0.605 1.039 0.237 RESID 487 (L): -3.266 0.457 ----- -0.761 0.094 0.234 RESID 488 (K): -8.856 -0.189 ----- 0.537 2.713 -0.364 RESID 489 (D): 1.842 0.078 ----- 0.221 0.061 0.580 RESID 490 (G): -2.121 ----- ----- 0.478 ----- 0.105 RESID 491 (V): -0.510 -0.015 ----- 0.890 1.288 -0.120 RESID 492 (E): -0.038 0.048 ----- 1.711 -1.209 0.245 RESID 493 (L): -0.968 0.216 ----- -0.326 -0.812 0.890 RESID 494 (T): -1.404 -0.475 ----- -0.620 0.323 0.106 RESID 495 (R): -3.290 -0.251 ----- -1.693 -0.375 -0.301 RESID 496 (E): 2.521 -0.175 ----- 2.656 1.300 0.272 RESID 497 (E): -0.386 0.047 ----- -0.037 -0.721 0.314 RESID 498 (T): -0.966 0.243 ----- -0.422 0.250 -0.056 RESID 499 (F): 1.536 -0.060 ----- 1.594 0.756 -0.294 RESID 500 (K): -0.312 0.242 ----- -0.340 1.036 0.452 RESID 501 (Y): 1.681 -0.867 ----- 0.143 0.392 0.195 RESID 502 (W): -2.850 0.135 ----- -0.205 -1.269 -0.524 RESID 503 (F): 1.107 -0.319 ----- -0.137 -0.277 0.749 RESID 504 (K): -4.750 0.015 ----- 0.730 1.876 -0.384 RESID 505 (K): 0.974 0.218 ----- 1.019 0.975 0.104 RESID 506 (D): 1.141 0.091 ----- -1.325 0.467 0.458 RESID 507 (G): -0.095 ----- ----- 1.334 ----- 0.830 RESID 508 (Q): 4.504 -0.120 ----- 0.024 0.291 0.783 RESID 509 (R): 1.315 0.195 ----- 1.062 0.148 0.704 RESID 510 (H): 0.718 -0.589 ----- 2.183 0.836 -0.472 RESID 511 (H): -0.047 0.604 ----- -1.365 0.548 0.178 RESID 512 (L): -2.266 -0.423 ----- 0.623 -1.279 -0.739 RESID 513 (I): -0.844 0.808 ----- -0.655 1.647 -0.155 RESID 514 (I): -3.159 -0.375 ----- -0.554 1.387 -0.013 RESID 515 (N): -1.333 -0.304 ----- 0.245 -0.390 -0.323 RESID 516 (E): -0.216 -0.851 ----- -0.072 -0.908 0.248 RESID 517 (A): -3.455 -0.168 ----- 0.669 -1.024 0.115 RESID 518 (M): 0.660 -0.019 ----- -0.608 -0.260 0.107 RESID 519 (L): -0.041 -0.233 ----- 1.151 0.902 0.360 RESID 520 (E): -3.921 0.204 ----- -0.895 -0.703 0.221 RESID 521 (D): -0.837 0.178 ----- 0.328 0.409 0.022 RESID 522 (A): 2.264 -0.525 ----- 1.023 0.958 0.397 RESID 523 (G): 2.200 ----- ----- 1.502 ----- 1.283 RESID 524 (H): 0.628 0.840 ----- -0.585 0.434 0.345 RESID 525 (Y): 2.693 0.677 ----- -1.412 1.627 0.515 RESID 526 (A): -3.921 0.197 ----- -0.337 1.539 -0.271 RESID 527 (L): -2.592 -0.403 ----- 0.008 -1.888 -0.728 RESID 528 (C): -4.609 0.327 ----- 0.691 1.318 0.106 RESID 529 (T): -6.215 -0.107 ----- -0.573 -0.230 0.526 RESID 530 (S): -1.257 0.039 ----- -0.670 -0.561 0.668 RESID 531 (G): -0.641 ----- ----- 0.611 ----- 0.618 RESID 532 (G): 0.686 ----- ----- 1.042 ----- -0.878 RESID 533 (Q): 1.311 0.328 ----- 0.385 -0.141 0.139 RESID 534 (A): 1.790 0.109 ----- 0.060 1.843 0.034 RESID 535 (L): -3.060 0.011 ----- 0.812 1.913 -0.200 RESID 536 (A): -3.825 -0.184 ----- 0.284 2.033 0.422 RESID 537 (E): 0.883 0.528 ----- 0.276 1.271 0.925 RESID 538 (L): -3.069 0.623 ----- -0.541 1.497 1.119 RESID 539 (I): 2.982 0.035 ----- 0.337 0.293 0.443 RESID 540 (V): -1.250 0.038 ----- -0.145 2.112 -0.798 RESID 541 (Q): -0.983 0.014 ----- 0.306 -0.061 0.269 RESID 542 (E): 1.120 0.018 ----- 0.886 1.358 0.239 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 88 Average Difference: 0.756 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 98 Average Difference: -0.067 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 91 Average Difference: -0.165 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 85 Average Difference: -0.461 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 88 Average Difference: -0.102 +/- 0.519 ppm