For BMRB entry 17858: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.617 -0.261 RESID 405 (P): CA 63.329 63.329 62.379 0.950 RESID 405 (P): CB 32.603 32.603 32.619 -0.016 RESID 406 (L): N 122.497 122.497 120.502 1.995 RESID 406 (L): HA 4.231 4.231 4.605 -0.374 RESID 406 (L): CA 55.838 55.838 54.784 1.054 RESID 406 (L): CB 42.529 42.529 43.474 -0.945 RESID 406 (L): H 8.571 8.571 8.181 0.390 RESID 407 (G): N 110.132 110.132 111.241 -1.109 RESID 407 (G): CA 45.746 45.746 44.562 1.184 RESID 407 (G): H 8.504 8.504 8.372 0.132 RESID 408 (S): N 114.820 114.820 116.997 -2.177 RESID 408 (S): HA 4.321 4.321 4.645 -0.324 RESID 408 (S): CA 58.629 58.629 58.035 0.595 RESID 408 (S): CB 64.171 64.171 63.895 0.276 RESID 408 (S): H 8.087 8.087 8.576 -0.489 RESID 409 (E): N 122.539 122.539 122.464 0.075 RESID 409 (E): HA 4.137 4.137 4.503 -0.366 RESID 409 (E): CA 57.076 57.076 56.644 0.432 RESID 409 (E): CB 30.420 30.420 30.307 0.113 RESID 409 (E): H 8.483 8.483 8.308 0.175 RESID 410 (K): N 120.141 120.141 121.427 -1.286 RESID 410 (K): HA 4.332 4.332 4.478 -0.146 RESID 410 (K): CA 56.279 56.279 55.886 0.393 RESID 410 (K): CB 33.875 33.875 32.556 1.319 RESID 410 (K): H 7.997 7.997 8.241 -0.244 RESID 411 (S): N 114.672 114.672 116.019 -1.347 RESID 411 (S): HA 4.542 4.542 4.493 0.049 RESID 411 (S): CA 56.092 56.092 56.921 -0.829 RESID 411 (S): CB 65.009 65.009 63.781 1.228 RESID 411 (S): H 8.214 8.214 7.737 0.477 RESID 412 (L): N 122.535 122.535 127.093 -4.558 RESID 412 (L): HA 3.938 3.938 4.054 -0.116 RESID 412 (L): CA 55.495 55.495 55.888 -0.393 RESID 412 (L): CB 42.864 42.864 42.366 0.498 RESID 412 (L): H 8.487 8.487 8.929 -0.442 RESID 413 (E): N 121.582 121.582 116.286 5.296 RESID 413 (E): HA 3.804 3.804 4.134 -0.330 RESID 413 (E): CA 57.749 57.749 57.828 -0.079 RESID 413 (E): CB 29.807 29.807 30.380 -0.573 RESID 413 (E): H 8.483 8.483 8.082 0.401 RESID 414 (Q): N 124.052 124.052 117.600 6.452 RESID 414 (Q): HA 3.768 3.768 4.725 -0.957 RESID 414 (Q): CA 55.415 55.415 54.644 0.771 RESID 414 (Q): CB 29.918 29.918 31.676 -1.758 RESID 414 (Q): H 8.475 8.475 8.458 0.017 RESID 415 (C): N 129.067 129.067 123.557 5.510 RESID 415 (C): HA 3.668 3.668 4.265 -0.597 RESID 415 (C): CA 61.173 61.173 60.504 0.669 RESID 415 (C): CB 30.342 30.342 28.437 1.905 RESID 415 (C): H 9.290 9.290 8.518 0.772 RESID 416 (K): N 129.282 129.282 121.837 7.445 RESID 416 (K): HA 3.814 3.814 4.767 -0.953 RESID 416 (K): CA 58.772 58.772 56.842 1.930 RESID 416 (K): CB 32.186 32.186 32.407 -0.221 RESID 416 (K): H 8.623 8.623 8.860 -0.237 RESID 417 (F): N 119.338 119.338 118.652 0.686 RESID 417 (F): HA 4.613 4.613 4.624 -0.011 RESID 417 (F): CA 58.971 58.971 59.182 -0.211 RESID 417 (F): CB 39.352 39.352 40.555 -1.203 RESID 417 (F): H 8.603 8.603 7.847 0.756 RESID 418 (G): N 107.206 107.206 107.604 -0.398 RESID 418 (G): CA 47.937 47.937 46.545 1.392 RESID 418 (G): H 7.472 7.472 8.634 -1.162 RESID 419 (T): N 117.234 117.234 117.802 -0.568 RESID 419 (T): HA 4.002 4.002 4.397 -0.395 RESID 419 (T): CA 63.842 63.842 62.547 1.295 RESID 419 (T): CB 68.778 68.778 68.746 0.033 RESID 419 (T): H 8.740 8.740 8.588 0.152 RESID 420 (H): N 118.028 118.028 120.728 -2.700 RESID 420 (H): HA 4.581 4.581 4.874 -0.293 RESID 420 (H): CA 55.612 55.612 55.499 0.112 RESID 420 (H): CB 29.751 29.751 30.112 -0.361 RESID 420 (H): H 8.059 8.059 7.677 0.382 RESID 421 (C): N 122.824 122.824 120.236 2.588 RESID 421 (C): HA 3.849 3.849 4.221 -0.372 RESID 421 (C): CA 61.733 61.733 59.740 1.993 RESID 421 (C): CB 30.570 30.570 26.561 4.009 RESID 421 (C): H 7.288 7.288 8.169 -0.881 RESID 422 (T): N 119.018 119.018 120.483 -1.465 RESID 422 (T): HA 4.348 4.348 4.388 -0.040 RESID 422 (T): CA 61.292 61.292 60.944 0.348 RESID 422 (T): CB 69.612 69.612 68.483 1.129 RESID 422 (T): H 8.435 8.435 7.938 0.497 RESID 423 (N): N 121.923 121.923 120.419 1.504 RESID 423 (N): HA 4.690 4.690 4.860 -0.170 RESID 423 (N): CA 52.203 52.203 52.389 -0.186 RESID 423 (N): CB 38.747 38.747 40.812 -2.065 RESID 423 (N): H 7.924 7.924 7.881 0.043 RESID 424 (K): N 127.775 127.775 123.691 4.084 RESID 424 (K): HA 3.922 3.922 4.089 -0.167 RESID 424 (K): CA 58.647 58.647 57.985 0.662 RESID 424 (K): CB 32.289 32.289 33.015 -0.726 RESID 424 (K): H 9.094 9.094 8.679 0.415 RESID 425 (R): N 116.206 116.206 115.850 0.356 RESID 425 (R): HA 4.270 4.270 4.513 -0.243 RESID 425 (R): CA 54.832 54.832 54.770 0.062 RESID 425 (R): CB 29.549 29.549 29.054 0.495 RESID 425 (R): H 7.825 7.825 7.625 0.200 RESID 426 (C): N 123.387 123.387 121.456 1.931 RESID 426 (C): HA 3.867 3.867 4.439 -0.572 RESID 426 (C): CA 62.205 62.205 60.442 1.763 RESID 426 (C): CB 30.940 30.940 28.827 2.113 RESID 426 (C): H 7.273 7.273 8.249 -0.976 RESID 427 (K): N 128.443 128.443 127.248 1.195 RESID 427 (K): HA 4.299 4.299 4.262 0.037 RESID 427 (K): CA 57.047 57.047 55.640 1.407 RESID 427 (K): CB 33.275 33.275 31.329 1.946 RESID 427 (K): H 8.525 8.525 8.492 0.033 RESID 428 (Y): N 123.059 123.059 115.320 7.739 RESID 428 (Y): HA 4.569 4.569 4.669 -0.100 RESID 428 (Y): CA 58.470 58.470 56.665 1.805 RESID 428 (Y): CB 39.830 39.830 41.895 -2.065 RESID 428 (Y): H 8.066 8.066 7.478 0.588 RESID 429 (R): N 116.840 116.840 117.894 -1.054 RESID 429 (R): HA 4.429 4.429 4.504 -0.075 RESID 429 (R): CA 58.979 58.979 54.649 4.330 RESID 429 (R): CB 33.073 33.073 32.215 0.858 RESID 429 (R): H 8.275 8.275 8.373 -0.098 RESID 430 (H): N 117.522 117.522 119.267 -1.745 RESID 430 (H): HA 4.553 4.553 4.904 -0.351 RESID 430 (H): CA 56.912 56.912 55.134 1.778 RESID 430 (H): CB 30.715 30.715 33.611 -2.896 RESID 430 (H): H 8.154 8.154 8.803 -0.649 RESID 431 (A): N 126.087 126.087 125.814 0.273 RESID 431 (A): HA 4.106 4.106 4.578 -0.472 RESID 431 (A): CA 51.833 51.833 51.835 -0.002 RESID 431 (A): CB 18.291 18.291 19.609 -1.318 RESID 431 (A): H 8.061 8.061 8.847 -0.786 RESID 432 (R): N 121.538 121.538 122.448 -0.910 RESID 432 (R): HA 4.280 4.280 4.621 -0.341 RESID 432 (R): CA 55.492 55.492 56.092 -0.600 RESID 432 (R): CB 31.353 31.353 30.711 0.642 RESID 432 (R): H 8.630 8.630 9.004 -0.374 RESID 433 (S): N 112.439 112.439 113.954 -1.515 RESID 433 (S): HA 4.463 4.463 4.376 0.087 RESID 433 (S): CA 56.566 56.566 57.598 -1.032 RESID 433 (S): CB 64.803 64.803 64.428 0.375 RESID 433 (S): H 7.450 7.450 7.733 -0.283 RESID 434 (H): N 121.494 121.494 118.280 3.214 RESID 434 (H): HA 4.279 4.279 4.536 -0.257 RESID 434 (H): CA 56.955 56.955 54.985 1.970 RESID 434 (H): CB 29.834 29.834 28.773 1.061 RESID 434 (H): H 8.132 8.132 8.331 -0.199 RESID 435 (I): N 123.851 123.851 123.531 0.320 RESID 435 (I): HA 3.506 3.506 3.875 -0.369 RESID 435 (I): CA 61.345 61.345 59.242 2.103 RESID 435 (I): CB 37.765 37.765 36.558 1.207 RESID 435 (I): H 7.858 7.858 7.976 -0.118 RESID 436 (M): N 125.294 125.294 124.519 0.775 RESID 436 (M): HA 4.050 4.050 4.697 -0.647 RESID 436 (M): CA 54.733 54.733 55.925 -1.192 RESID 436 (M): CB 31.934 31.934 33.786 -1.852 RESID 436 (M): H 8.317 8.317 8.358 -0.041 RESID 437 (C): N 127.958 127.958 119.470 8.488 RESID 437 (C): HA 3.389 3.389 5.098 -1.709 RESID 437 (C): CA 61.544 61.544 58.250 3.294 RESID 437 (C): CB 31.325 31.325 29.637 1.688 RESID 437 (C): H 9.255 9.255 8.382 0.873 RESID 438 (R): N 131.582 131.582 127.462 4.120 RESID 438 (R): HA 3.887 3.887 4.161 -0.274 RESID 438 (R): CA 59.466 59.466 58.781 0.685 RESID 438 (R): CB 30.251 30.251 30.022 0.229 RESID 438 (R): H 8.645 8.645 9.128 -0.483 RESID 439 (E): N 117.530 117.530 118.246 -0.716 RESID 439 (E): HA 4.284 4.284 4.283 0.001 RESID 439 (E): CA 57.440 57.440 56.178 1.262 RESID 439 (E): CB 30.295 30.295 29.694 0.601 RESID 439 (E): H 8.302 8.302 8.232 0.070 RESID 440 (G): N 107.589 107.589 108.730 -1.141 RESID 440 (G): CA 47.353 47.353 45.668 1.685 RESID 440 (G): H 7.518 7.518 8.147 -0.629 RESID 441 (A): N 126.673 126.673 125.135 1.538 RESID 441 (A): HA 4.180 4.180 4.180 0.000 RESID 441 (A): CA 53.717 53.717 52.896 0.821 RESID 441 (A): CB 19.127 19.127 18.373 0.753 RESID 441 (A): H 9.114 9.114 8.483 0.631 RESID 442 (N): N 113.951 113.951 115.889 -1.938 RESID 442 (N): HA 4.655 4.655 4.776 -0.121 RESID 442 (N): CA 52.940 52.940 53.020 -0.080 RESID 442 (N): CB 39.264 39.264 39.660 -0.396 RESID 442 (N): H 8.072 8.072 7.714 0.358 RESID 443 (C): N 122.245 122.245 119.098 3.147 RESID 443 (C): HA 4.070 4.070 4.237 -0.167 RESID 443 (C): CA 60.661 60.661 59.773 0.888 RESID 443 (C): CB 31.037 31.037 27.993 3.044 RESID 443 (C): H 7.237 7.237 7.418 -0.181 RESID 444 (T): N 120.684 120.684 119.343 1.341 RESID 444 (T): HA 4.411 4.411 4.380 0.031 RESID 444 (T): CA 61.110 61.110 61.500 -0.390 RESID 444 (T): CB 68.937 68.937 68.729 0.208 RESID 444 (T): H 9.033 9.033 8.391 0.642 RESID 445 (R): N 123.977 123.977 121.364 2.613 RESID 445 (R): HA 4.329 4.329 4.443 -0.114 RESID 445 (R): CA 56.416 56.416 55.079 1.337 RESID 445 (R): CB 30.604 30.604 32.739 -2.135 RESID 445 (R): H 7.927 7.927 7.321 0.606 RESID 446 (I): N 132.203 132.203 122.288 9.915 RESID 446 (I): HA 3.609 3.609 4.077 -0.468 RESID 446 (I): CA 63.023 63.023 61.711 1.312 RESID 446 (I): CB 38.463 38.463 38.794 -0.331 RESID 446 (I): H 9.010 9.010 8.608 0.402 RESID 447 (D): N 116.309 116.309 117.448 -1.139 RESID 447 (D): HA 4.555 4.555 4.617 -0.062 RESID 447 (D): CA 52.727 52.727 52.634 0.093 RESID 447 (D): CB 40.177 40.177 38.995 1.182 RESID 447 (D): H 8.191 8.191 8.104 0.087 RESID 448 (C): N 121.173 121.173 119.918 1.255 RESID 448 (C): HA 3.913 3.913 4.443 -0.530 RESID 448 (C): CA 62.082 62.082 59.130 2.951 RESID 448 (C): CB 31.510 31.510 27.638 3.872 RESID 448 (C): H 7.113 7.113 7.885 -0.772 RESID 449 (L): N 128.150 128.150 127.697 0.453 RESID 449 (L): HA 4.657 4.657 4.761 -0.104 RESID 449 (L): CA 55.144 55.144 53.928 1.216 RESID 449 (L): CB 43.004 43.004 41.303 1.701 RESID 449 (L): H 8.451 8.451 8.499 -0.048 RESID 450 (F): N 120.646 120.646 119.800 0.846 RESID 450 (F): HA 4.527 4.527 4.845 -0.318 RESID 450 (F): CA 58.198 58.198 54.607 3.591 RESID 450 (F): CB 39.901 39.901 40.835 -0.934 RESID 450 (F): H 8.390 8.390 7.227 1.163 RESID 451 (G): N 104.118 104.118 109.049 -4.931 RESID 451 (G): CA 47.675 47.675 44.883 2.792 RESID 451 (G): H 8.643 8.643 8.362 0.281 RESID 452 (H): N 119.710 119.710 125.315 -5.605 RESID 452 (H): HA 4.725 4.725 4.777 -0.052 RESID 452 (H): CA 54.408 54.408 52.721 1.687 RESID 452 (H): CB 29.515 29.515 31.676 -2.161 RESID 452 (H): H 6.951 6.951 8.011 -1.060 RESID 453 (P): HA 4.291 4.291 4.399 -0.108 RESID 453 (P): CA 63.872 63.872 63.038 0.835 RESID 453 (P): CB 32.724 32.724 32.691 0.033 RESID 454 (I): N 122.942 122.942 118.593 4.349 RESID 454 (I): HA 3.787 3.787 4.246 -0.459 RESID 454 (I): CA 61.010 61.010 60.098 0.912 RESID 454 (I): CB 40.204 40.204 42.898 -2.694 RESID 454 (I): H 8.189 8.189 8.028 0.161 RESID 455 (N): N 128.496 128.496 124.161 4.335 RESID 455 (N): HA 4.641 4.641 4.704 -0.063 RESID 455 (N): CA 52.832 52.832 54.179 -1.347 RESID 455 (N): CB 36.969 36.969 38.353 -1.384 RESID 455 (N): H 8.791 8.791 8.673 0.118 RESID 456 (E): N 120.059 120.059 122.481 -2.422 RESID 456 (E): HA 4.318 4.318 4.490 -0.172 RESID 456 (E): CA 55.588 55.588 54.857 0.731 RESID 456 (E): CB 33.826 33.826 34.382 -0.556 RESID 456 (E): H 8.177 8.177 7.936 0.241 RESID 457 (D): N 124.404 124.404 121.758 2.646 RESID 457 (D): HA 4.446 4.446 5.238 -0.792 RESID 457 (D): CA 55.594 55.594 53.420 2.174 RESID 457 (D): CB 41.033 41.033 41.898 -0.865 RESID 457 (D): H 8.923 8.923 8.413 0.510 RESID 458 (C): N 125.765 125.765 124.573 1.192 RESID 458 (C): HA 3.360 3.360 4.285 -0.925 RESID 458 (C): CA 61.284 61.284 59.507 1.777 RESID 458 (C): CB 31.125 31.125 29.326 1.799 RESID 458 (C): H 9.113 9.113 8.030 1.083 RESID 459 (R): N 130.790 130.790 123.592 7.198 RESID 459 (R): HA 3.875 3.875 4.099 -0.224 RESID 459 (R): CA 58.610 58.610 57.905 0.705 RESID 459 (R): CB 29.566 29.566 29.702 -0.136 RESID 459 (R): H 8.601 8.601 8.467 0.134 RESID 460 (F): N 119.175 119.175 118.297 0.878 RESID 460 (F): HA 4.560 4.560 4.491 0.069 RESID 460 (F): CA 58.367 58.367 58.349 0.018 RESID 460 (F): CB 39.049 39.049 39.687 -0.638 RESID 460 (F): H 8.589 8.589 7.722 0.867 RESID 461 (G): N 107.317 107.317 106.716 0.601 RESID 461 (G): CA 47.253 47.253 45.253 2.000 RESID 461 (G): H 7.386 7.386 8.534 -1.148 RESID 462 (V): N 120.829 120.829 117.641 3.188 RESID 462 (V): HA 3.674 3.674 4.330 -0.656 RESID 462 (V): CA 64.142 64.142 62.749 1.393 RESID 462 (V): CB 32.275 32.275 32.120 0.155 RESID 462 (V): H 8.881 8.881 8.268 0.613 RESID 463 (N): N 114.923 114.923 117.614 -2.691 RESID 463 (N): HA 4.667 4.667 4.721 -0.054 RESID 463 (N): CA 53.316 53.316 53.546 -0.230 RESID 463 (N): CB 39.355 39.355 38.939 0.416 RESID 463 (N): H 7.819 7.819 8.095 -0.276 RESID 464 (C): N 121.670 121.670 120.353 1.317 RESID 464 (C): HA 3.770 3.770 3.945 -0.175 RESID 464 (C): CA 61.725 61.725 60.096 1.629 RESID 464 (C): CB 30.891 30.891 26.780 4.111 RESID 464 (C): H 7.049 7.049 8.161 -1.112 RESID 465 (K): N 131.072 131.072 126.917 4.155 RESID 465 (K): HA 4.312 4.312 4.358 -0.046 RESID 465 (K): CA 55.230 55.230 55.899 -0.669 RESID 465 (K): CB 32.794 32.794 32.301 0.493 RESID 465 (K): H 8.836 8.836 8.331 0.505 RESID 466 (N): N 119.130 119.130 117.408 1.722 RESID 466 (N): HA 4.596 4.596 4.564 0.032 RESID 466 (N): CA 52.210 52.210 51.972 0.238 RESID 466 (N): CB 38.827 38.827 40.157 -1.330 RESID 466 (N): H 7.660 7.660 7.603 0.057 RESID 467 (I): N 125.111 125.111 118.557 6.554 RESID 467 (I): HA 3.539 3.539 4.224 -0.685 RESID 467 (I): CA 64.493 64.493 60.878 3.615 RESID 467 (I): CB 38.068 38.068 38.524 -0.456 RESID 467 (I): H 8.475 8.475 7.785 0.690 RESID 468 (Y): N 118.920 118.920 117.304 1.616 RESID 468 (Y): HA 4.538 4.538 4.797 -0.259 RESID 468 (Y): CA 57.003 57.003 55.138 1.865 RESID 468 (Y): CB 37.716 37.716 36.823 0.893 RESID 468 (Y): H 7.462 7.462 7.078 0.384 RESID 469 (C): N 122.658 122.658 121.611 1.047 RESID 469 (C): HA 4.009 4.009 4.586 -0.577 RESID 469 (C): CA 62.039 62.039 58.221 3.817 RESID 469 (C): CB 31.455 31.455 28.118 3.337 RESID 469 (C): H 7.305 7.305 8.262 -0.957 RESID 470 (L): N 130.238 130.238 126.718 3.520 RESID 470 (L): HA 4.353 4.353 4.374 -0.021 RESID 470 (L): CA 55.947 55.947 54.233 1.714 RESID 470 (L): CB 42.125 42.125 41.460 0.665 RESID 470 (L): H 9.002 9.002 8.463 0.539 RESID 471 (F): N 120.946 120.946 117.935 3.011 RESID 471 (F): HA 4.576 4.576 4.552 0.024 RESID 471 (F): CA 59.242 59.242 55.654 3.588 RESID 471 (F): CB 39.865 39.865 40.337 -0.472 RESID 471 (F): H 8.519 8.519 7.059 1.460 RESID 472 (R): N 116.975 116.975 121.052 -4.077 RESID 472 (R): HA 4.331 4.331 4.338 -0.007 RESID 472 (R): CA 56.933 56.933 54.998 1.935 RESID 472 (R): CB 31.822 31.822 31.830 -0.008 RESID 472 (R): H 8.417 8.417 8.554 -0.137 RESID 473 (H): N 118.809 118.809 123.040 -4.231 RESID 473 (H): HA 4.991 4.991 4.819 0.172 RESID 473 (H): CA 55.311 55.311 53.826 1.485 RESID 473 (H): CB 30.613 30.613 30.484 0.129 RESID 473 (H): H 8.499 8.499 8.434 0.065 RESID 474 (P): HA 4.742 4.742 4.553 0.189 RESID 474 (P): CA 61.250 61.250 62.004 -0.754 RESID 474 (P): CB 30.743 30.743 31.113 -0.370 RESID 475 (P): HA 4.279 4.279 4.377 -0.098 RESID 475 (P): CA 63.941 63.941 63.508 0.433 RESID 475 (P): CB 32.122 32.122 31.409 0.713 RESID 476 (G): N 106.525 106.525 111.655 -5.130 RESID 476 (G): CA 45.142 45.142 44.743 0.399 RESID 476 (G): H 8.359 8.359 8.796 -0.437 RESID 477 (R): N 121.516 121.516 120.831 0.685 RESID 477 (R): HA 4.223 4.223 4.742 -0.519 RESID 477 (R): CA 57.021 57.021 55.421 1.600 RESID 477 (R): CB 31.388 31.388 31.576 -0.188 RESID 477 (R): H 7.255 7.255 7.735 -0.480 RESID 478 (V): N 128.411 128.411 119.328 9.083 RESID 478 (V): HA 4.054 4.054 4.424 -0.370 RESID 478 (V): CA 61.925 61.925 60.583 1.342 RESID 478 (V): CB 33.788 33.788 33.669 0.119 RESID 478 (V): H 8.569 8.569 8.314 0.255 RESID 479 (L): N 127.195 127.195 119.525 7.670 RESID 479 (L): HA 4.462 4.462 4.644 -0.182 RESID 479 (L): CA 52.474 52.474 52.036 0.438 RESID 479 (L): CB 42.068 42.068 44.446 -2.378 RESID 479 (L): H 8.338 8.338 8.092 0.246 RESID 480 (P): HA 4.251 4.251 4.415 -0.164 RESID 480 (P): CA 63.072 63.072 63.016 0.056 RESID 480 (P): CB 32.313 32.313 31.949 0.364 RESID 481 (E): N 120.828 120.828 123.357 -2.529 RESID 481 (E): HA 4.089 4.089 4.514 -0.425 RESID 481 (E): CA 56.521 56.521 55.850 0.671 RESID 481 (E): CB 31.032 31.032 32.170 -1.138 RESID 481 (E): H 8.328 8.328 8.487 -0.159 RESID 482 (K): N 123.778 123.778 123.169 0.609 RESID 482 (K): HA 4.166 4.166 4.578 -0.412 RESID 482 (K): CA 56.581 56.581 56.642 -0.061 RESID 482 (K): CB 33.279 33.279 33.286 -0.007 RESID 482 (K): H 8.332 8.332 8.504 -0.172 N HA C CA CB H RESID 406 (L): 1.995 -0.374 ----- 1.054 -0.945 0.390 RESID 407 (G): -1.109 ----- ----- 1.184 ----- 0.132 RESID 408 (S): -2.177 -0.324 ----- 0.595 0.276 -0.489 RESID 409 (E): 0.075 -0.366 ----- 0.432 0.113 0.175 RESID 410 (K): -1.286 -0.146 ----- 0.393 1.319 -0.244 RESID 411 (S): -1.347 0.049 ----- -0.829 1.228 0.477 RESID 412 (L): -4.558 -0.116 ----- -0.393 0.498 -0.442 RESID 413 (E): 5.296 -0.330 ----- -0.079 -0.573 0.401 RESID 414 (Q): 6.452 -0.957 ----- 0.771 -1.758 0.017 RESID 415 (C): 5.510 -0.597 ----- 0.669 1.905 0.772 RESID 416 (K): 7.445 -0.953 ----- 1.930 -0.221 -0.237 RESID 417 (F): 0.686 -0.011 ----- -0.211 -1.203 0.756 RESID 418 (G): -0.398 ----- ----- 1.392 ----- -1.162 RESID 419 (T): -0.568 -0.395 ----- 1.295 0.033 0.152 RESID 420 (H): -2.700 -0.293 ----- 0.112 -0.361 0.382 RESID 421 (C): 2.588 -0.372 ----- 1.993 4.009 -0.881 RESID 422 (T): -1.465 -0.040 ----- 0.348 1.129 0.497 RESID 423 (N): 1.504 -0.170 ----- -0.186 -2.065 0.043 RESID 424 (K): 4.084 -0.167 ----- 0.662 -0.726 0.415 RESID 425 (R): 0.356 -0.243 ----- 0.062 0.495 0.200 RESID 426 (C): 1.931 -0.572 ----- 1.763 2.113 -0.976 RESID 427 (K): 1.195 0.037 ----- 1.407 1.946 0.033 RESID 428 (Y): 7.739 -0.100 ----- 1.805 -2.065 0.588 RESID 429 (R): -1.054 -0.075 ----- 4.330 0.858 -0.098 RESID 430 (H): -1.745 -0.351 ----- 1.778 -2.896 -0.649 RESID 431 (A): 0.273 -0.472 ----- -0.002 -1.318 -0.786 RESID 432 (R): -0.910 -0.341 ----- -0.600 0.642 -0.374 RESID 433 (S): -1.515 0.087 ----- -1.032 0.375 -0.283 RESID 434 (H): 3.214 -0.257 ----- 1.970 1.061 -0.199 RESID 435 (I): 0.320 -0.369 ----- 2.103 1.207 -0.118 RESID 436 (M): 0.775 -0.647 ----- -1.192 -1.852 -0.041 RESID 437 (C): 8.488 -1.709 ----- 3.294 1.688 0.873 RESID 438 (R): 4.120 -0.274 ----- 0.685 0.229 -0.483 RESID 439 (E): -0.716 0.001 ----- 1.262 0.601 0.070 RESID 440 (G): -1.141 ----- ----- 1.685 ----- -0.629 RESID 441 (A): 1.538 0.000 ----- 0.821 0.753 0.631 RESID 442 (N): -1.938 -0.121 ----- -0.080 -0.396 0.358 RESID 443 (C): 3.147 -0.167 ----- 0.888 3.044 -0.181 RESID 444 (T): 1.341 0.031 ----- -0.390 0.208 0.642 RESID 445 (R): 2.613 -0.114 ----- 1.337 -2.135 0.606 RESID 446 (I): 9.915 -0.468 ----- 1.312 -0.331 0.402 RESID 447 (D): -1.139 -0.062 ----- 0.093 1.182 0.087 RESID 448 (C): 1.255 -0.530 ----- 2.951 3.872 -0.772 RESID 449 (L): 0.453 -0.104 ----- 1.216 1.701 -0.048 RESID 450 (F): 0.846 -0.318 ----- 3.591 -0.934 1.163 RESID 451 (G): -4.931 ----- ----- 2.792 ----- 0.281 RESID 452 (H): -5.605 -0.052 ----- 1.687 -2.161 -1.060 RESID 453 (P): ----- -0.108 ----- 0.835 0.033 ----- RESID 454 (I): 4.349 -0.459 ----- 0.912 -2.694 0.161 RESID 455 (N): 4.335 -0.063 ----- -1.347 -1.384 0.118 RESID 456 (E): -2.422 -0.172 ----- 0.731 -0.556 0.241 RESID 457 (D): 2.646 -0.792 ----- 2.174 -0.865 0.510 RESID 458 (C): 1.192 -0.925 ----- 1.777 1.799 1.083 RESID 459 (R): 7.198 -0.224 ----- 0.705 -0.136 0.134 RESID 460 (F): 0.878 0.069 ----- 0.018 -0.638 0.867 RESID 461 (G): 0.601 ----- ----- 2.000 ----- -1.148 RESID 462 (V): 3.188 -0.656 ----- 1.393 0.155 0.613 RESID 463 (N): -2.691 -0.054 ----- -0.230 0.416 -0.276 RESID 464 (C): 1.317 -0.175 ----- 1.629 4.111 -1.112 RESID 465 (K): 4.155 -0.046 ----- -0.669 0.493 0.505 RESID 466 (N): 1.722 0.032 ----- 0.238 -1.330 0.057 RESID 467 (I): 6.554 -0.685 ----- 3.615 -0.456 0.690 RESID 468 (Y): 1.616 -0.259 ----- 1.865 0.893 0.384 RESID 469 (C): 1.047 -0.577 ----- 3.817 3.337 -0.957 RESID 470 (L): 3.520 -0.021 ----- 1.714 0.665 0.539 RESID 471 (F): 3.011 0.024 ----- 3.588 -0.472 1.460 RESID 472 (R): -4.077 -0.007 ----- 1.935 -0.008 -0.137 RESID 473 (H): -4.231 0.172 ----- 1.485 0.129 0.065 RESID 474 (P): ----- 0.189 ----- -0.754 -0.370 ----- RESID 475 (P): ----- -0.098 ----- 0.433 0.713 ----- RESID 476 (G): -5.130 ----- ----- 0.399 ----- -0.437 RESID 477 (R): 0.685 -0.519 ----- 1.600 -0.188 -0.480 RESID 478 (V): 9.083 -0.370 ----- 1.342 0.119 0.255 RESID 479 (L): 7.670 -0.182 ----- 0.438 -2.378 0.246 RESID 480 (P): ----- -0.164 ----- 0.056 0.364 ----- RESID 481 (E): -2.529 -0.425 ----- 0.671 -1.138 -0.159 RESID 482 (K): 0.609 -0.412 ----- -0.061 -0.007 -0.172 DATA CS_STAT_INFO N RMS: 3.709 ppm Count: 73 Average Difference: -1.276 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 84 Average Difference: 0.229 +/- 0.336 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: 1.578 ppm Count: 78 Average Difference: -1.025 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 72 Average Difference: -0.155 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 73 Average Difference: -0.047 +/- 0.574 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 5.107 -0.751 RESID 405 (P): CA 63.329 63.329 62.706 0.622 RESID 405 (P): CB 32.603 32.603 33.641 -1.038 RESID 406 (L): N 122.497 122.497 119.626 2.871 RESID 406 (L): HA 4.231 4.231 4.687 -0.456 RESID 406 (L): CA 55.838 55.838 54.163 1.675 RESID 406 (L): CB 42.529 42.529 45.360 -2.831 RESID 406 (L): H 8.571 8.571 8.161 0.410 RESID 407 (G): N 110.132 110.132 107.203 2.929 RESID 407 (G): CA 45.746 45.746 44.464 1.282 RESID 407 (G): H 8.504 8.504 8.128 0.376 RESID 408 (S): N 114.820 114.820 116.156 -1.336 RESID 408 (S): HA 4.321 4.321 4.585 -0.264 RESID 408 (S): CA 58.629 58.629 57.638 0.991 RESID 408 (S): CB 64.171 64.171 63.858 0.313 RESID 408 (S): H 8.087 8.087 8.196 -0.109 RESID 409 (E): N 122.539 122.539 124.777 -2.238 RESID 409 (E): HA 4.137 4.137 4.153 -0.016 RESID 409 (E): CA 57.076 57.076 57.411 -0.335 RESID 409 (E): CB 30.420 30.420 28.830 1.590 RESID 409 (E): H 8.483 8.483 8.048 0.435 RESID 410 (K): N 120.141 120.141 121.376 -1.235 RESID 410 (K): HA 4.332 4.332 4.460 -0.128 RESID 410 (K): CA 56.279 56.279 56.142 0.137 RESID 410 (K): CB 33.875 33.875 32.945 0.930 RESID 410 (K): H 7.997 7.997 8.360 -0.363 RESID 411 (S): N 114.672 114.672 115.135 -0.463 RESID 411 (S): HA 4.542 4.542 4.705 -0.163 RESID 411 (S): CA 56.092 56.092 56.370 -0.278 RESID 411 (S): CB 65.009 65.009 64.340 0.669 RESID 411 (S): H 8.214 8.214 7.493 0.721 RESID 412 (L): N 122.535 122.535 122.047 0.488 RESID 412 (L): HA 3.938 3.938 4.497 -0.558 RESID 412 (L): CA 55.495 55.495 54.117 1.378 RESID 412 (L): CB 42.864 42.864 41.567 1.297 RESID 412 (L): H 8.487 8.487 8.563 -0.076 RESID 413 (E): N 121.582 121.582 119.484 2.098 RESID 413 (E): HA 3.804 3.804 4.535 -0.731 RESID 413 (E): CA 57.749 57.749 55.278 2.471 RESID 413 (E): CB 29.807 29.807 32.076 -2.269 RESID 413 (E): H 8.483 8.483 8.134 0.349 RESID 414 (Q): N 124.052 124.052 118.914 5.138 RESID 414 (Q): HA 3.768 3.768 4.771 -1.003 RESID 414 (Q): CA 55.415 55.415 54.593 0.822 RESID 414 (Q): CB 29.918 29.918 31.434 -1.516 RESID 414 (Q): H 8.475 8.475 8.511 -0.036 RESID 415 (C): N 129.067 129.067 123.977 5.090 RESID 415 (C): HA 3.668 3.668 4.257 -0.589 RESID 415 (C): CA 61.173 61.173 60.632 0.541 RESID 415 (C): CB 30.342 30.342 28.473 1.869 RESID 415 (C): H 9.290 9.290 8.338 0.952 RESID 416 (K): N 129.282 129.282 121.792 7.490 RESID 416 (K): HA 3.814 3.814 4.681 -0.867 RESID 416 (K): CA 58.772 58.772 56.808 1.964 RESID 416 (K): CB 32.186 32.186 32.250 -0.064 RESID 416 (K): H 8.623 8.623 8.896 -0.273 RESID 417 (F): N 119.338 119.338 118.543 0.795 RESID 417 (F): HA 4.613 4.613 4.649 -0.036 RESID 417 (F): CA 58.971 58.971 58.867 0.104 RESID 417 (F): CB 39.352 39.352 40.527 -1.175 RESID 417 (F): H 8.603 8.603 7.836 0.767 RESID 418 (G): N 107.206 107.206 108.177 -0.971 RESID 418 (G): CA 47.937 47.937 46.440 1.497 RESID 418 (G): H 7.472 7.472 8.591 -1.119 RESID 419 (T): N 117.234 117.234 117.193 0.041 RESID 419 (T): HA 4.002 4.002 4.393 -0.391 RESID 419 (T): CA 63.842 63.842 62.811 1.031 RESID 419 (T): CB 68.778 68.778 69.163 -0.385 RESID 419 (T): H 8.740 8.740 8.576 0.164 RESID 420 (H): N 118.028 118.028 121.641 -3.613 RESID 420 (H): HA 4.581 4.581 4.793 -0.212 RESID 420 (H): CA 55.612 55.612 55.613 -0.001 RESID 420 (H): CB 29.751 29.751 30.200 -0.449 RESID 420 (H): H 8.059 8.059 7.715 0.344 RESID 421 (C): N 122.824 122.824 120.409 2.415 RESID 421 (C): HA 3.849 3.849 4.202 -0.353 RESID 421 (C): CA 61.733 61.733 59.729 2.004 RESID 421 (C): CB 30.570 30.570 26.554 4.016 RESID 421 (C): H 7.288 7.288 8.390 -1.102 RESID 422 (T): N 119.018 119.018 122.001 -2.983 RESID 422 (T): HA 4.348 4.348 4.377 -0.029 RESID 422 (T): CA 61.292 61.292 61.054 0.238 RESID 422 (T): CB 69.612 69.612 68.158 1.454 RESID 422 (T): H 8.435 8.435 8.084 0.351 RESID 423 (N): N 121.923 121.923 120.300 1.623 RESID 423 (N): HA 4.690 4.690 4.850 -0.160 RESID 423 (N): CA 52.203 52.203 52.763 -0.560 RESID 423 (N): CB 38.747 38.747 40.882 -2.135 RESID 423 (N): H 7.924 7.924 7.906 0.018 RESID 424 (K): N 127.775 127.775 123.661 4.114 RESID 424 (K): HA 3.922 3.922 4.141 -0.219 RESID 424 (K): CA 58.647 58.647 57.761 0.886 RESID 424 (K): CB 32.289 32.289 32.904 -0.615 RESID 424 (K): H 9.094 9.094 8.626 0.468 RESID 425 (R): N 116.206 116.206 117.744 -1.538 RESID 425 (R): HA 4.270 4.270 4.503 -0.233 RESID 425 (R): CA 54.832 54.832 54.711 0.121 RESID 425 (R): CB 29.549 29.549 29.737 -0.188 RESID 425 (R): H 7.825 7.825 7.795 0.030 RESID 426 (C): N 123.387 123.387 120.136 3.251 RESID 426 (C): HA 3.867 3.867 4.389 -0.522 RESID 426 (C): CA 62.205 62.205 60.592 1.613 RESID 426 (C): CB 30.940 30.940 28.877 2.063 RESID 426 (C): H 7.273 7.273 8.268 -0.995 RESID 427 (K): N 128.443 128.443 127.147 1.296 RESID 427 (K): HA 4.299 4.299 4.232 0.067 RESID 427 (K): CA 57.047 57.047 55.555 1.492 RESID 427 (K): CB 33.275 33.275 31.828 1.447 RESID 427 (K): H 8.525 8.525 8.512 0.013 RESID 428 (Y): N 123.059 123.059 115.701 7.358 RESID 428 (Y): HA 4.569 4.569 4.551 0.018 RESID 428 (Y): CA 58.470 58.470 56.752 1.718 RESID 428 (Y): CB 39.830 39.830 41.658 -1.828 RESID 428 (Y): H 8.066 8.066 7.448 0.618 RESID 429 (R): N 116.840 116.840 118.246 -1.406 RESID 429 (R): HA 4.429 4.429 4.493 -0.064 RESID 429 (R): CA 58.979 58.979 54.633 4.346 RESID 429 (R): CB 33.073 33.073 32.029 1.044 RESID 429 (R): H 8.275 8.275 8.740 -0.465 RESID 430 (H): N 117.522 117.522 119.632 -2.110 RESID 430 (H): HA 4.553 4.553 4.856 -0.303 RESID 430 (H): CA 56.912 56.912 55.060 1.852 RESID 430 (H): CB 30.715 30.715 33.889 -3.174 RESID 430 (H): H 8.154 8.154 8.833 -0.679 RESID 431 (A): N 126.087 126.087 126.310 -0.223 RESID 431 (A): HA 4.106 4.106 4.539 -0.433 RESID 431 (A): CA 51.833 51.833 51.792 0.041 RESID 431 (A): CB 18.291 18.291 19.541 -1.250 RESID 431 (A): H 8.061 8.061 8.724 -0.663 RESID 432 (R): N 121.538 121.538 122.635 -1.097 RESID 432 (R): HA 4.280 4.280 4.562 -0.282 RESID 432 (R): CA 55.492 55.492 55.880 -0.388 RESID 432 (R): CB 31.353 31.353 30.410 0.943 RESID 432 (R): H 8.630 8.630 8.808 -0.178 RESID 433 (S): N 112.439 112.439 114.507 -2.068 RESID 433 (S): HA 4.463 4.463 4.366 0.097 RESID 433 (S): CA 56.566 56.566 57.205 -0.639 RESID 433 (S): CB 64.803 64.803 65.132 -0.329 RESID 433 (S): H 7.450 7.450 7.568 -0.118 RESID 434 (H): N 121.494 121.494 116.397 5.097 RESID 434 (H): HA 4.279 4.279 4.621 -0.342 RESID 434 (H): CA 56.955 56.955 55.011 1.944 RESID 434 (H): CB 29.834 29.834 28.948 0.886 RESID 434 (H): H 8.132 8.132 7.815 0.317 RESID 435 (I): N 123.851 123.851 122.570 1.281 RESID 435 (I): HA 3.506 3.506 4.027 -0.521 RESID 435 (I): CA 61.345 61.345 58.798 2.547 RESID 435 (I): CB 37.765 37.765 36.132 1.633 RESID 435 (I): H 7.858 7.858 7.854 0.004 RESID 436 (M): N 125.294 125.294 124.532 0.762 RESID 436 (M): HA 4.050 4.050 4.728 -0.678 RESID 436 (M): CA 54.733 54.733 56.026 -1.293 RESID 436 (M): CB 31.934 31.934 33.877 -1.943 RESID 436 (M): H 8.317 8.317 8.435 -0.118 RESID 437 (C): N 127.958 127.958 119.333 8.625 RESID 437 (C): HA 3.389 3.389 5.102 -1.713 RESID 437 (C): CA 61.544 61.544 58.483 3.061 RESID 437 (C): CB 31.325 31.325 29.312 2.013 RESID 437 (C): H 9.255 9.255 8.433 0.822 RESID 438 (R): N 131.582 131.582 126.666 4.916 RESID 438 (R): HA 3.887 3.887 4.179 -0.292 RESID 438 (R): CA 59.466 59.466 58.819 0.647 RESID 438 (R): CB 30.251 30.251 30.131 0.120 RESID 438 (R): H 8.645 8.645 9.171 -0.526 RESID 439 (E): N 117.530 117.530 118.573 -1.043 RESID 439 (E): HA 4.284 4.284 4.292 -0.008 RESID 439 (E): CA 57.440 57.440 56.067 1.373 RESID 439 (E): CB 30.295 30.295 29.749 0.546 RESID 439 (E): H 8.302 8.302 8.274 0.028 RESID 440 (G): N 107.589 107.589 108.705 -1.116 RESID 440 (G): CA 47.353 47.353 45.774 1.579 RESID 440 (G): H 7.518 7.518 8.169 -0.651 RESID 441 (A): N 126.673 126.673 126.090 0.583 RESID 441 (A): HA 4.180 4.180 4.273 -0.093 RESID 441 (A): CA 53.717 53.717 52.886 0.831 RESID 441 (A): CB 19.127 19.127 18.545 0.582 RESID 441 (A): H 9.114 9.114 8.536 0.578 RESID 442 (N): N 113.951 113.951 115.801 -1.850 RESID 442 (N): HA 4.655 4.655 4.826 -0.171 RESID 442 (N): CA 52.940 52.940 52.967 -0.027 RESID 442 (N): CB 39.264 39.264 39.348 -0.084 RESID 442 (N): H 8.072 8.072 7.742 0.330 RESID 443 (C): N 122.245 122.245 119.722 2.523 RESID 443 (C): HA 4.070 4.070 4.317 -0.247 RESID 443 (C): CA 60.661 60.661 60.344 0.317 RESID 443 (C): CB 31.037 31.037 28.001 3.036 RESID 443 (C): H 7.237 7.237 7.463 -0.226 RESID 444 (T): N 120.684 120.684 115.631 5.053 RESID 444 (T): HA 4.411 4.411 4.387 0.024 RESID 444 (T): CA 61.110 61.110 61.713 -0.603 RESID 444 (T): CB 68.937 68.937 68.880 0.057 RESID 444 (T): H 9.033 9.033 8.568 0.465 RESID 445 (R): N 123.977 123.977 121.073 2.904 RESID 445 (R): HA 4.329 4.329 4.490 -0.162 RESID 445 (R): CA 56.416 56.416 55.115 1.301 RESID 445 (R): CB 30.604 30.604 32.994 -2.390 RESID 445 (R): H 7.927 7.927 7.509 0.418 RESID 446 (I): N 132.203 132.203 123.080 9.123 RESID 446 (I): HA 3.609 3.609 4.307 -0.698 RESID 446 (I): CA 63.023 63.023 61.729 1.294 RESID 446 (I): CB 38.463 38.463 38.751 -0.288 RESID 446 (I): H 9.010 9.010 8.633 0.377 RESID 447 (D): N 116.309 116.309 118.834 -2.525 RESID 447 (D): HA 4.555 4.555 4.711 -0.156 RESID 447 (D): CA 52.727 52.727 54.154 -1.427 RESID 447 (D): CB 40.177 40.177 40.591 -0.414 RESID 447 (D): H 8.191 8.191 7.992 0.199 RESID 448 (C): N 121.173 121.173 119.557 1.616 RESID 448 (C): HA 3.913 3.913 4.479 -0.566 RESID 448 (C): CA 62.082 62.082 58.849 3.233 RESID 448 (C): CB 31.510 31.510 27.003 4.507 RESID 448 (C): H 7.113 7.113 8.036 -0.923 RESID 449 (L): N 128.150 128.150 127.864 0.286 RESID 449 (L): HA 4.657 4.657 4.724 -0.067 RESID 449 (L): CA 55.144 55.144 53.952 1.192 RESID 449 (L): CB 43.004 43.004 41.264 1.740 RESID 449 (L): H 8.451 8.451 8.485 -0.034 RESID 450 (F): N 120.646 120.646 119.745 0.901 RESID 450 (F): HA 4.527 4.527 4.817 -0.290 RESID 450 (F): CA 58.198 58.198 54.741 3.457 RESID 450 (F): CB 39.901 39.901 41.221 -1.320 RESID 450 (F): H 8.390 8.390 7.210 1.180 RESID 451 (G): N 104.118 104.118 109.170 -5.052 RESID 451 (G): CA 47.675 47.675 44.898 2.776 RESID 451 (G): H 8.643 8.643 8.425 0.218 RESID 452 (H): N 119.710 119.710 124.769 -5.059 RESID 452 (H): HA 4.725 4.725 4.758 -0.033 RESID 452 (H): CA 54.408 54.408 52.572 1.836 RESID 452 (H): CB 29.515 29.515 31.509 -1.994 RESID 452 (H): H 6.951 6.951 8.003 -1.052 RESID 453 (P): HA 4.291 4.291 4.382 -0.091 RESID 453 (P): CA 63.872 63.872 63.060 0.812 RESID 453 (P): CB 32.724 32.724 32.692 0.032 RESID 454 (I): N 122.942 122.942 118.908 4.034 RESID 454 (I): HA 3.787 3.787 4.253 -0.466 RESID 454 (I): CA 61.010 61.010 60.169 0.841 RESID 454 (I): CB 40.204 40.204 42.984 -2.780 RESID 454 (I): H 8.189 8.189 7.860 0.329 RESID 455 (N): N 128.496 128.496 124.909 3.587 RESID 455 (N): HA 4.641 4.641 4.703 -0.062 RESID 455 (N): CA 52.832 52.832 53.689 -0.857 RESID 455 (N): CB 36.969 36.969 38.312 -1.343 RESID 455 (N): H 8.791 8.791 8.685 0.106 RESID 456 (E): N 120.059 120.059 122.433 -2.374 RESID 456 (E): HA 4.318 4.318 4.566 -0.248 RESID 456 (E): CA 55.588 55.588 55.244 0.344 RESID 456 (E): CB 33.826 33.826 34.223 -0.397 RESID 456 (E): H 8.177 8.177 8.025 0.152 RESID 457 (D): N 124.404 124.404 122.642 1.762 RESID 457 (D): HA 4.446 4.446 5.199 -0.753 RESID 457 (D): CA 55.594 55.594 53.411 2.183 RESID 457 (D): CB 41.033 41.033 41.429 -0.396 RESID 457 (D): H 8.923 8.923 8.425 0.498 RESID 458 (C): N 125.765 125.765 123.683 2.082 RESID 458 (C): HA 3.360 3.360 4.206 -0.846 RESID 458 (C): CA 61.284 61.284 59.698 1.586 RESID 458 (C): CB 31.125 31.125 28.859 2.266 RESID 458 (C): H 9.113 9.113 7.936 1.177 RESID 459 (R): N 130.790 130.790 123.166 7.624 RESID 459 (R): HA 3.875 3.875 4.152 -0.277 RESID 459 (R): CA 58.610 58.610 57.816 0.794 RESID 459 (R): CB 29.566 29.566 29.749 -0.183 RESID 459 (R): H 8.601 8.601 8.598 0.003 RESID 460 (F): N 119.175 119.175 118.946 0.229 RESID 460 (F): HA 4.560 4.560 4.428 0.132 RESID 460 (F): CA 58.367 58.367 58.690 -0.323 RESID 460 (F): CB 39.049 39.049 40.059 -1.010 RESID 460 (F): H 8.589 8.589 7.693 0.896 RESID 461 (G): N 107.317 107.317 106.355 0.962 RESID 461 (G): CA 47.253 47.253 45.215 2.038 RESID 461 (G): H 7.386 7.386 8.541 -1.155 RESID 462 (V): N 120.829 120.829 118.095 2.734 RESID 462 (V): HA 3.674 3.674 4.325 -0.651 RESID 462 (V): CA 64.142 64.142 62.626 1.516 RESID 462 (V): CB 32.275 32.275 31.985 0.290 RESID 462 (V): H 8.881 8.881 8.306 0.575 RESID 463 (N): N 114.923 114.923 117.948 -3.025 RESID 463 (N): HA 4.667 4.667 4.669 -0.002 RESID 463 (N): CA 53.316 53.316 53.713 -0.397 RESID 463 (N): CB 39.355 39.355 38.660 0.695 RESID 463 (N): H 7.819 7.819 8.305 -0.486 RESID 464 (C): N 121.670 121.670 120.928 0.742 RESID 464 (C): HA 3.770 3.770 3.932 -0.162 RESID 464 (C): CA 61.725 61.725 60.219 1.506 RESID 464 (C): CB 30.891 30.891 26.825 4.066 RESID 464 (C): H 7.049 7.049 8.124 -1.075 RESID 465 (K): N 131.072 131.072 126.090 4.982 RESID 465 (K): HA 4.312 4.312 4.430 -0.118 RESID 465 (K): CA 55.230 55.230 55.642 -0.412 RESID 465 (K): CB 32.794 32.794 32.215 0.579 RESID 465 (K): H 8.836 8.836 8.312 0.524 RESID 466 (N): N 119.130 119.130 117.175 1.955 RESID 466 (N): HA 4.596 4.596 4.563 0.033 RESID 466 (N): CA 52.210 52.210 51.852 0.358 RESID 466 (N): CB 38.827 38.827 40.064 -1.237 RESID 466 (N): H 7.660 7.660 7.643 0.017 RESID 467 (I): N 125.111 125.111 117.542 7.569 RESID 467 (I): HA 3.539 3.539 4.253 -0.714 RESID 467 (I): CA 64.493 64.493 60.125 4.368 RESID 467 (I): CB 38.068 38.068 37.536 0.532 RESID 467 (I): H 8.475 8.475 7.643 0.832 RESID 468 (Y): N 118.920 118.920 115.259 3.661 RESID 468 (Y): HA 4.538 4.538 4.761 -0.223 RESID 468 (Y): CA 57.003 57.003 54.364 2.639 RESID 468 (Y): CB 37.716 37.716 37.327 0.389 RESID 468 (Y): H 7.462 7.462 7.047 0.415 RESID 469 (C): N 122.658 122.658 121.320 1.338 RESID 469 (C): HA 4.009 4.009 4.589 -0.580 RESID 469 (C): CA 62.039 62.039 58.270 3.769 RESID 469 (C): CB 31.455 31.455 27.771 3.684 RESID 469 (C): H 7.305 7.305 8.288 -0.983 RESID 470 (L): N 130.238 130.238 127.726 2.512 RESID 470 (L): HA 4.353 4.353 4.474 -0.121 RESID 470 (L): CA 55.947 55.947 54.220 1.727 RESID 470 (L): CB 42.125 42.125 41.353 0.772 RESID 470 (L): H 9.002 9.002 8.406 0.596 RESID 471 (F): N 120.946 120.946 117.680 3.266 RESID 471 (F): HA 4.576 4.576 4.579 -0.003 RESID 471 (F): CA 59.242 59.242 55.708 3.534 RESID 471 (F): CB 39.865 39.865 40.543 -0.678 RESID 471 (F): H 8.519 8.519 7.038 1.481 RESID 472 (R): N 116.975 116.975 120.553 -3.578 RESID 472 (R): HA 4.331 4.331 4.370 -0.039 RESID 472 (R): CA 56.933 56.933 54.622 2.311 RESID 472 (R): CB 31.822 31.822 31.356 0.466 RESID 472 (R): H 8.417 8.417 8.851 -0.434 RESID 473 (H): N 118.809 118.809 123.855 -5.046 RESID 473 (H): HA 4.991 4.991 4.836 0.155 RESID 473 (H): CA 55.311 55.311 54.005 1.306 RESID 473 (H): CB 30.613 30.613 30.309 0.304 RESID 473 (H): H 8.499 8.499 8.417 0.082 RESID 474 (P): HA 4.742 4.742 4.606 0.136 RESID 474 (P): CA 61.250 61.250 62.014 -0.764 RESID 474 (P): CB 30.743 30.743 31.192 -0.449 RESID 475 (P): HA 4.279 4.279 4.403 -0.124 RESID 475 (P): CA 63.941 63.941 63.368 0.573 RESID 475 (P): CB 32.122 32.122 31.401 0.721 RESID 476 (G): N 106.525 106.525 112.297 -5.772 RESID 476 (G): CA 45.142 45.142 44.850 0.291 RESID 476 (G): H 8.359 8.359 8.805 -0.446 RESID 477 (R): N 121.516 121.516 120.244 1.272 RESID 477 (R): HA 4.223 4.223 4.416 -0.193 RESID 477 (R): CA 57.021 57.021 55.758 1.263 RESID 477 (R): CB 31.388 31.388 31.623 -0.235 RESID 477 (R): H 7.255 7.255 7.826 -0.571 RESID 478 (V): N 128.411 128.411 114.124 14.287 RESID 478 (V): HA 4.054 4.054 4.455 -0.401 RESID 478 (V): CA 61.925 61.925 61.874 0.051 RESID 478 (V): CB 33.788 33.788 33.319 0.469 RESID 478 (V): H 8.569 8.569 8.094 0.475 RESID 479 (L): N 127.195 127.195 119.807 7.388 RESID 479 (L): HA 4.462 4.462 4.788 -0.326 RESID 479 (L): CA 52.474 52.474 52.532 -0.058 RESID 479 (L): CB 42.068 42.068 45.216 -3.148 RESID 479 (L): H 8.338 8.338 8.433 -0.095 RESID 480 (P): HA 4.251 4.251 4.383 -0.132 RESID 480 (P): CA 63.072 63.072 62.904 0.168 RESID 480 (P): CB 32.313 32.313 31.875 0.438 RESID 481 (E): N 120.828 120.828 123.328 -2.500 RESID 481 (E): HA 4.089 4.089 4.477 -0.388 RESID 481 (E): CA 56.521 56.521 56.203 0.318 RESID 481 (E): CB 31.032 31.032 31.709 -0.677 RESID 481 (E): H 8.328 8.328 8.562 -0.234 RESID 482 (K): N 123.778 123.778 123.328 0.450 RESID 482 (K): HA 4.166 4.166 4.563 -0.397 RESID 482 (K): CA 56.581 56.581 56.345 0.236 RESID 482 (K): CB 33.279 33.279 32.945 0.334 RESID 482 (K): H 8.332 8.332 8.486 -0.154 N HA C CA CB H RESID 406 (L): 2.871 -0.456 ----- 1.675 -2.831 0.410 RESID 407 (G): 2.929 ----- ----- 1.282 ----- 0.376 RESID 408 (S): -1.336 -0.264 ----- 0.991 0.313 -0.109 RESID 409 (E): -2.238 -0.016 ----- -0.335 1.590 0.435 RESID 410 (K): -1.235 -0.128 ----- 0.137 0.930 -0.363 RESID 411 (S): -0.463 -0.163 ----- -0.278 0.669 0.721 RESID 412 (L): 0.488 -0.558 ----- 1.378 1.297 -0.076 RESID 413 (E): 2.098 -0.731 ----- 2.471 -2.269 0.349 RESID 414 (Q): 5.138 -1.003 ----- 0.822 -1.516 -0.036 RESID 415 (C): 5.090 -0.589 ----- 0.541 1.869 0.952 RESID 416 (K): 7.490 -0.867 ----- 1.964 -0.064 -0.273 RESID 417 (F): 0.795 -0.036 ----- 0.104 -1.175 0.767 RESID 418 (G): -0.971 ----- ----- 1.497 ----- -1.119 RESID 419 (T): 0.041 -0.391 ----- 1.031 -0.385 0.164 RESID 420 (H): -3.613 -0.212 ----- -0.001 -0.449 0.344 RESID 421 (C): 2.415 -0.353 ----- 2.004 4.016 -1.102 RESID 422 (T): -2.983 -0.029 ----- 0.238 1.454 0.351 RESID 423 (N): 1.623 -0.160 ----- -0.560 -2.135 0.018 RESID 424 (K): 4.114 -0.219 ----- 0.886 -0.615 0.468 RESID 425 (R): -1.538 -0.233 ----- 0.121 -0.188 0.030 RESID 426 (C): 3.251 -0.522 ----- 1.613 2.063 -0.995 RESID 427 (K): 1.296 0.067 ----- 1.492 1.447 0.013 RESID 428 (Y): 7.358 0.018 ----- 1.718 -1.828 0.618 RESID 429 (R): -1.406 -0.064 ----- 4.346 1.044 -0.465 RESID 430 (H): -2.110 -0.303 ----- 1.852 -3.174 -0.679 RESID 431 (A): -0.223 -0.433 ----- 0.041 -1.250 -0.663 RESID 432 (R): -1.097 -0.282 ----- -0.388 0.943 -0.178 RESID 433 (S): -2.068 0.097 ----- -0.639 -0.329 -0.118 RESID 434 (H): 5.097 -0.342 ----- 1.944 0.886 0.317 RESID 435 (I): 1.281 -0.521 ----- 2.547 1.633 0.004 RESID 436 (M): 0.762 -0.678 ----- -1.293 -1.943 -0.118 RESID 437 (C): 8.625 -1.713 ----- 3.061 2.013 0.822 RESID 438 (R): 4.916 -0.292 ----- 0.647 0.120 -0.526 RESID 439 (E): -1.043 -0.008 ----- 1.373 0.546 0.028 RESID 440 (G): -1.116 ----- ----- 1.579 ----- -0.651 RESID 441 (A): 0.583 -0.093 ----- 0.831 0.582 0.578 RESID 442 (N): -1.850 -0.171 ----- -0.027 -0.084 0.330 RESID 443 (C): 2.523 -0.247 ----- 0.317 3.036 -0.226 RESID 444 (T): 5.053 0.024 ----- -0.603 0.057 0.465 RESID 445 (R): 2.904 -0.162 ----- 1.301 -2.390 0.418 RESID 446 (I): 9.123 -0.698 ----- 1.294 -0.288 0.377 RESID 447 (D): -2.525 -0.156 ----- -1.427 -0.414 0.199 RESID 448 (C): 1.616 -0.566 ----- 3.233 4.507 -0.923 RESID 449 (L): 0.286 -0.067 ----- 1.192 1.740 -0.034 RESID 450 (F): 0.901 -0.290 ----- 3.457 -1.320 1.180 RESID 451 (G): -5.052 ----- ----- 2.776 ----- 0.218 RESID 452 (H): -5.059 -0.033 ----- 1.836 -1.994 -1.052 RESID 453 (P): ----- -0.091 ----- 0.812 0.032 ----- RESID 454 (I): 4.034 -0.466 ----- 0.841 -2.780 0.329 RESID 455 (N): 3.587 -0.062 ----- -0.857 -1.343 0.106 RESID 456 (E): -2.374 -0.248 ----- 0.344 -0.397 0.152 RESID 457 (D): 1.762 -0.753 ----- 2.183 -0.396 0.498 RESID 458 (C): 2.082 -0.846 ----- 1.586 2.266 1.177 RESID 459 (R): 7.624 -0.277 ----- 0.794 -0.183 0.003 RESID 460 (F): 0.229 0.132 ----- -0.323 -1.010 0.896 RESID 461 (G): 0.962 ----- ----- 2.038 ----- -1.155 RESID 462 (V): 2.734 -0.651 ----- 1.516 0.290 0.575 RESID 463 (N): -3.025 -0.002 ----- -0.397 0.695 -0.486 RESID 464 (C): 0.742 -0.162 ----- 1.506 4.066 -1.075 RESID 465 (K): 4.982 -0.118 ----- -0.412 0.579 0.524 RESID 466 (N): 1.955 0.033 ----- 0.358 -1.237 0.017 RESID 467 (I): 7.569 -0.714 ----- 4.368 0.532 0.832 RESID 468 (Y): 3.661 -0.223 ----- 2.639 0.389 0.415 RESID 469 (C): 1.338 -0.580 ----- 3.769 3.684 -0.983 RESID 470 (L): 2.512 -0.121 ----- 1.727 0.772 0.596 RESID 471 (F): 3.266 -0.003 ----- 3.534 -0.678 1.481 RESID 472 (R): -3.578 -0.039 ----- 2.311 0.466 -0.434 RESID 473 (H): -5.046 0.155 ----- 1.306 0.304 0.082 RESID 474 (P): ----- 0.136 ----- -0.764 -0.449 ----- RESID 475 (P): ----- -0.124 ----- 0.573 0.721 ----- RESID 476 (G): -5.772 ----- ----- 0.291 ----- -0.446 RESID 477 (R): 1.272 -0.193 ----- 1.263 -0.235 -0.571 RESID 478 (V): 14.287 -0.401 ----- 0.051 0.469 0.475 RESID 479 (L): 7.388 -0.326 ----- -0.058 -3.148 -0.095 RESID 480 (P): ----- -0.132 ----- 0.168 0.438 ----- RESID 481 (E): -2.500 -0.388 ----- 0.318 -0.677 -0.234 RESID 482 (K): 0.450 -0.397 ----- 0.236 0.334 -0.154 DATA CS_STAT_INFO N RMS: 3.987 ppm Count: 73 Average Difference: -1.409 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 84 Average Difference: 0.246 +/- 0.340 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: 1.643 ppm Count: 78 Average Difference: -1.056 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.634 ppm Count: 72 Average Difference: -0.119 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 73 Average Difference: -0.052 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.573 -0.217 RESID 405 (P): CA 63.329 63.329 62.851 0.478 RESID 405 (P): CB 32.603 32.603 31.735 0.868 RESID 406 (L): N 122.497 122.497 125.349 -2.852 RESID 406 (L): HA 4.231 4.231 4.547 -0.316 RESID 406 (L): CA 55.838 55.838 55.019 0.819 RESID 406 (L): CB 42.529 42.529 43.818 -1.289 RESID 406 (L): H 8.571 8.571 8.188 0.383 RESID 407 (G): N 110.132 110.132 110.631 -0.499 RESID 407 (G): CA 45.746 45.746 44.527 1.219 RESID 407 (G): H 8.504 8.504 8.220 0.284 RESID 408 (S): N 114.820 114.820 117.651 -2.831 RESID 408 (S): HA 4.321 4.321 4.665 -0.344 RESID 408 (S): CA 58.629 58.629 57.768 0.861 RESID 408 (S): CB 64.171 64.171 63.563 0.608 RESID 408 (S): H 8.087 8.087 8.412 -0.325 RESID 409 (E): N 122.539 122.539 116.861 5.678 RESID 409 (E): HA 4.137 4.137 4.600 -0.463 RESID 409 (E): CA 57.076 57.076 56.663 0.413 RESID 409 (E): CB 30.420 30.420 30.155 0.265 RESID 409 (E): H 8.483 8.483 7.745 0.738 RESID 410 (K): N 120.141 120.141 123.106 -2.965 RESID 410 (K): HA 4.332 4.332 4.434 -0.102 RESID 410 (K): CA 56.279 56.279 56.231 0.048 RESID 410 (K): CB 33.875 33.875 33.035 0.840 RESID 410 (K): H 7.997 7.997 8.278 -0.281 RESID 411 (S): N 114.672 114.672 115.522 -0.850 RESID 411 (S): HA 4.542 4.542 4.513 0.029 RESID 411 (S): CA 56.092 56.092 56.563 -0.471 RESID 411 (S): CB 65.009 65.009 64.156 0.853 RESID 411 (S): H 8.214 8.214 7.737 0.477 RESID 412 (L): N 122.535 122.535 126.932 -4.397 RESID 412 (L): HA 3.938 3.938 4.114 -0.176 RESID 412 (L): CA 55.495 55.495 56.057 -0.562 RESID 412 (L): CB 42.864 42.864 42.498 0.366 RESID 412 (L): H 8.487 8.487 8.822 -0.335 RESID 413 (E): N 121.582 121.582 117.163 4.419 RESID 413 (E): HA 3.804 3.804 4.108 -0.304 RESID 413 (E): CA 57.749 57.749 58.156 -0.407 RESID 413 (E): CB 29.807 29.807 30.209 -0.402 RESID 413 (E): H 8.483 8.483 8.149 0.334 RESID 414 (Q): N 124.052 124.052 119.172 4.880 RESID 414 (Q): HA 3.768 3.768 4.613 -0.845 RESID 414 (Q): CA 55.415 55.415 54.651 0.764 RESID 414 (Q): CB 29.918 29.918 30.733 -0.815 RESID 414 (Q): H 8.475 8.475 8.528 -0.053 RESID 415 (C): N 129.067 129.067 125.460 3.607 RESID 415 (C): HA 3.668 3.668 4.217 -0.549 RESID 415 (C): CA 61.173 61.173 60.816 0.358 RESID 415 (C): CB 30.342 30.342 28.652 1.690 RESID 415 (C): H 9.290 9.290 8.469 0.821 RESID 416 (K): N 129.282 129.282 122.476 6.806 RESID 416 (K): HA 3.814 3.814 4.701 -0.887 RESID 416 (K): CA 58.772 58.772 56.716 2.056 RESID 416 (K): CB 32.186 32.186 32.202 -0.016 RESID 416 (K): H 8.623 8.623 8.910 -0.287 RESID 417 (F): N 119.338 119.338 118.683 0.655 RESID 417 (F): HA 4.613 4.613 4.663 -0.050 RESID 417 (F): CA 58.971 58.971 58.106 0.865 RESID 417 (F): CB 39.352 39.352 40.126 -0.774 RESID 417 (F): H 8.603 8.603 7.763 0.840 RESID 418 (G): N 107.206 107.206 109.097 -1.891 RESID 418 (G): CA 47.937 47.937 46.143 1.794 RESID 418 (G): H 7.472 7.472 8.358 -0.886 RESID 419 (T): N 117.234 117.234 115.607 1.627 RESID 419 (T): HA 4.002 4.002 4.489 -0.487 RESID 419 (T): CA 63.842 63.842 61.950 1.892 RESID 419 (T): CB 68.778 68.778 68.171 0.607 RESID 419 (T): H 8.740 8.740 8.454 0.286 RESID 420 (H): N 118.028 118.028 120.843 -2.815 RESID 420 (H): HA 4.581 4.581 4.583 -0.002 RESID 420 (H): CA 55.612 55.612 56.383 -0.771 RESID 420 (H): CB 29.751 29.751 30.962 -1.211 RESID 420 (H): H 8.059 8.059 8.012 0.047 RESID 421 (C): N 122.824 122.824 120.638 2.186 RESID 421 (C): HA 3.849 3.849 4.558 -0.709 RESID 421 (C): CA 61.733 61.733 58.871 2.862 RESID 421 (C): CB 30.570 30.570 26.535 4.035 RESID 421 (C): H 7.288 7.288 8.609 -1.321 RESID 422 (T): N 119.018 119.018 121.848 -2.830 RESID 422 (T): HA 4.348 4.348 4.469 -0.121 RESID 422 (T): CA 61.292 61.292 61.244 0.048 RESID 422 (T): CB 69.612 69.612 68.534 1.078 RESID 422 (T): H 8.435 8.435 8.266 0.169 RESID 423 (N): N 121.923 121.923 119.916 2.007 RESID 423 (N): HA 4.690 4.690 4.850 -0.160 RESID 423 (N): CA 52.203 52.203 52.400 -0.197 RESID 423 (N): CB 38.747 38.747 40.618 -1.871 RESID 423 (N): H 7.924 7.924 7.995 -0.071 RESID 424 (K): N 127.775 127.775 122.715 5.060 RESID 424 (K): HA 3.922 3.922 4.113 -0.191 RESID 424 (K): CA 58.647 58.647 57.917 0.730 RESID 424 (K): CB 32.289 32.289 32.892 -0.603 RESID 424 (K): H 9.094 9.094 8.621 0.473 RESID 425 (R): N 116.206 116.206 115.387 0.819 RESID 425 (R): HA 4.270 4.270 4.521 -0.251 RESID 425 (R): CA 54.832 54.832 54.493 0.339 RESID 425 (R): CB 29.549 29.549 28.889 0.660 RESID 425 (R): H 7.825 7.825 7.613 0.212 RESID 426 (C): N 123.387 123.387 121.472 1.915 RESID 426 (C): HA 3.867 3.867 4.452 -0.585 RESID 426 (C): CA 62.205 62.205 60.665 1.540 RESID 426 (C): CB 30.940 30.940 28.944 1.996 RESID 426 (C): H 7.273 7.273 8.250 -0.977 RESID 427 (K): N 128.443 128.443 128.603 -0.160 RESID 427 (K): HA 4.299 4.299 4.200 0.099 RESID 427 (K): CA 57.047 57.047 55.162 1.885 RESID 427 (K): CB 33.275 33.275 31.681 1.594 RESID 427 (K): H 8.525 8.525 8.569 -0.044 RESID 428 (Y): N 123.059 123.059 115.500 7.559 RESID 428 (Y): HA 4.569 4.569 4.637 -0.068 RESID 428 (Y): CA 58.470 58.470 56.495 1.975 RESID 428 (Y): CB 39.830 39.830 41.532 -1.702 RESID 428 (Y): H 8.066 8.066 7.176 0.890 RESID 429 (R): N 116.840 116.840 117.487 -0.647 RESID 429 (R): HA 4.429 4.429 4.508 -0.079 RESID 429 (R): CA 58.979 58.979 55.173 3.806 RESID 429 (R): CB 33.073 33.073 32.040 1.033 RESID 429 (R): H 8.275 8.275 8.322 -0.047 RESID 430 (H): N 117.522 117.522 119.433 -1.911 RESID 430 (H): HA 4.553 4.553 4.874 -0.321 RESID 430 (H): CA 56.912 56.912 55.106 1.806 RESID 430 (H): CB 30.715 30.715 34.111 -3.396 RESID 430 (H): H 8.154 8.154 8.827 -0.673 RESID 431 (A): N 126.087 126.087 125.925 0.162 RESID 431 (A): HA 4.106 4.106 4.576 -0.470 RESID 431 (A): CA 51.833 51.833 51.762 0.071 RESID 431 (A): CB 18.291 18.291 19.647 -1.356 RESID 431 (A): H 8.061 8.061 8.757 -0.696 RESID 432 (R): N 121.538 121.538 122.516 -0.978 RESID 432 (R): HA 4.280 4.280 4.646 -0.366 RESID 432 (R): CA 55.492 55.492 56.005 -0.513 RESID 432 (R): CB 31.353 31.353 30.274 1.079 RESID 432 (R): H 8.630 8.630 8.836 -0.206 RESID 433 (S): N 112.439 112.439 114.751 -2.312 RESID 433 (S): HA 4.463 4.463 4.418 0.045 RESID 433 (S): CA 56.566 56.566 57.695 -1.129 RESID 433 (S): CB 64.803 64.803 64.421 0.382 RESID 433 (S): H 7.450 7.450 7.769 -0.319 RESID 434 (H): N 121.494 121.494 118.009 3.485 RESID 434 (H): HA 4.279 4.279 4.429 -0.150 RESID 434 (H): CA 56.955 56.955 55.208 1.747 RESID 434 (H): CB 29.834 29.834 28.747 1.087 RESID 434 (H): H 8.132 8.132 8.347 -0.215 RESID 435 (I): N 123.851 123.851 123.415 0.436 RESID 435 (I): HA 3.506 3.506 3.843 -0.337 RESID 435 (I): CA 61.345 61.345 59.173 2.172 RESID 435 (I): CB 37.765 37.765 36.534 1.231 RESID 435 (I): H 7.858 7.858 7.960 -0.102 RESID 436 (M): N 125.294 125.294 124.526 0.768 RESID 436 (M): HA 4.050 4.050 4.644 -0.594 RESID 436 (M): CA 54.733 54.733 56.074 -1.341 RESID 436 (M): CB 31.934 31.934 33.806 -1.872 RESID 436 (M): H 8.317 8.317 8.336 -0.019 RESID 437 (C): N 127.958 127.958 119.261 8.697 RESID 437 (C): HA 3.389 3.389 5.094 -1.705 RESID 437 (C): CA 61.544 61.544 58.228 3.316 RESID 437 (C): CB 31.325 31.325 29.681 1.644 RESID 437 (C): H 9.255 9.255 8.374 0.881 RESID 438 (R): N 131.582 131.582 126.800 4.782 RESID 438 (R): HA 3.887 3.887 4.152 -0.265 RESID 438 (R): CA 59.466 59.466 58.864 0.602 RESID 438 (R): CB 30.251 30.251 30.120 0.131 RESID 438 (R): H 8.645 8.645 9.148 -0.503 RESID 439 (E): N 117.530 117.530 118.452 -0.922 RESID 439 (E): HA 4.284 4.284 4.309 -0.025 RESID 439 (E): CA 57.440 57.440 55.914 1.526 RESID 439 (E): CB 30.295 30.295 29.576 0.719 RESID 439 (E): H 8.302 8.302 8.219 0.083 RESID 440 (G): N 107.589 107.589 108.774 -1.185 RESID 440 (G): CA 47.353 47.353 45.791 1.562 RESID 440 (G): H 7.518 7.518 8.171 -0.653 RESID 441 (A): N 126.673 126.673 125.208 1.465 RESID 441 (A): HA 4.180 4.180 4.241 -0.061 RESID 441 (A): CA 53.717 53.717 52.962 0.754 RESID 441 (A): CB 19.127 19.127 18.761 0.366 RESID 441 (A): H 9.114 9.114 8.558 0.556 RESID 442 (N): N 113.951 113.951 114.921 -0.970 RESID 442 (N): HA 4.655 4.655 4.867 -0.212 RESID 442 (N): CA 52.940 52.940 53.484 -0.545 RESID 442 (N): CB 39.264 39.264 39.215 0.049 RESID 442 (N): H 8.072 8.072 7.688 0.384 RESID 443 (C): N 122.245 122.245 119.813 2.432 RESID 443 (C): HA 4.070 4.070 4.217 -0.147 RESID 443 (C): CA 60.661 60.661 60.395 0.266 RESID 443 (C): CB 31.037 31.037 27.980 3.057 RESID 443 (C): H 7.237 7.237 7.256 -0.019 RESID 444 (T): N 120.684 120.684 115.949 4.735 RESID 444 (T): HA 4.411 4.411 4.385 0.026 RESID 444 (T): CA 61.110 61.110 61.373 -0.263 RESID 444 (T): CB 68.937 68.937 68.632 0.305 RESID 444 (T): H 9.033 9.033 8.351 0.682 RESID 445 (R): N 123.977 123.977 120.874 3.103 RESID 445 (R): HA 4.329 4.329 4.467 -0.138 RESID 445 (R): CA 56.416 56.416 55.196 1.220 RESID 445 (R): CB 30.604 30.604 32.962 -2.358 RESID 445 (R): H 7.927 7.927 7.483 0.444 RESID 446 (I): N 132.203 132.203 121.804 10.399 RESID 446 (I): HA 3.609 3.609 4.135 -0.526 RESID 446 (I): CA 63.023 63.023 62.139 0.883 RESID 446 (I): CB 38.463 38.463 38.754 -0.291 RESID 446 (I): H 9.010 9.010 8.507 0.503 RESID 447 (D): N 116.309 116.309 119.175 -2.866 RESID 447 (D): HA 4.555 4.555 4.714 -0.159 RESID 447 (D): CA 52.727 52.727 53.436 -0.709 RESID 447 (D): CB 40.177 40.177 40.608 -0.431 RESID 447 (D): H 8.191 8.191 8.136 0.055 RESID 448 (C): N 121.173 121.173 119.371 1.802 RESID 448 (C): HA 3.913 3.913 4.434 -0.521 RESID 448 (C): CA 62.082 62.082 58.534 3.548 RESID 448 (C): CB 31.510 31.510 28.016 3.494 RESID 448 (C): H 7.113 7.113 7.961 -0.848 RESID 449 (L): N 128.150 128.150 127.656 0.494 RESID 449 (L): HA 4.657 4.657 4.769 -0.112 RESID 449 (L): CA 55.144 55.144 53.984 1.160 RESID 449 (L): CB 43.004 43.004 41.326 1.678 RESID 449 (L): H 8.451 8.451 8.472 -0.021 RESID 450 (F): N 120.646 120.646 119.747 0.899 RESID 450 (F): HA 4.527 4.527 4.854 -0.327 RESID 450 (F): CA 58.198 58.198 54.592 3.606 RESID 450 (F): CB 39.901 39.901 41.206 -1.306 RESID 450 (F): H 8.390 8.390 7.232 1.158 RESID 451 (G): N 104.118 104.118 108.983 -4.865 RESID 451 (G): CA 47.675 47.675 44.802 2.873 RESID 451 (G): H 8.643 8.643 8.294 0.349 RESID 452 (H): N 119.710 119.710 124.521 -4.811 RESID 452 (H): HA 4.725 4.725 4.814 -0.089 RESID 452 (H): CA 54.408 54.408 52.584 1.824 RESID 452 (H): CB 29.515 29.515 31.760 -2.245 RESID 452 (H): H 6.951 6.951 8.079 -1.128 RESID 453 (P): HA 4.291 4.291 4.398 -0.107 RESID 453 (P): CA 63.872 63.872 63.005 0.868 RESID 453 (P): CB 32.724 32.724 32.639 0.085 RESID 454 (I): N 122.942 122.942 118.481 4.461 RESID 454 (I): HA 3.787 3.787 4.205 -0.418 RESID 454 (I): CA 61.010 61.010 60.290 0.720 RESID 454 (I): CB 40.204 40.204 42.964 -2.760 RESID 454 (I): H 8.189 8.189 7.905 0.284 RESID 455 (N): N 128.496 128.496 124.389 4.107 RESID 455 (N): HA 4.641 4.641 4.707 -0.066 RESID 455 (N): CA 52.832 52.832 53.461 -0.629 RESID 455 (N): CB 36.969 36.969 38.131 -1.162 RESID 455 (N): H 8.791 8.791 8.608 0.183 RESID 456 (E): N 120.059 120.059 122.399 -2.340 RESID 456 (E): HA 4.318 4.318 4.484 -0.166 RESID 456 (E): CA 55.588 55.588 55.333 0.255 RESID 456 (E): CB 33.826 33.826 34.048 -0.222 RESID 456 (E): H 8.177 8.177 8.041 0.136 RESID 457 (D): N 124.404 124.404 123.206 1.198 RESID 457 (D): HA 4.446 4.446 5.116 -0.670 RESID 457 (D): CA 55.594 55.594 52.696 2.898 RESID 457 (D): CB 41.033 41.033 41.483 -0.449 RESID 457 (D): H 8.923 8.923 8.365 0.558 RESID 458 (C): N 125.765 125.765 124.398 1.367 RESID 458 (C): HA 3.360 3.360 4.266 -0.906 RESID 458 (C): CA 61.284 61.284 60.033 1.251 RESID 458 (C): CB 31.125 31.125 29.119 2.006 RESID 458 (C): H 9.113 9.113 8.132 0.981 RESID 459 (R): N 130.790 130.790 123.441 7.349 RESID 459 (R): HA 3.875 3.875 4.158 -0.283 RESID 459 (R): CA 58.610 58.610 58.118 0.492 RESID 459 (R): CB 29.566 29.566 29.928 -0.362 RESID 459 (R): H 8.601 8.601 8.661 -0.060 RESID 460 (F): N 119.175 119.175 118.413 0.762 RESID 460 (F): HA 4.560 4.560 4.425 0.135 RESID 460 (F): CA 58.367 58.367 59.085 -0.718 RESID 460 (F): CB 39.049 39.049 39.699 -0.650 RESID 460 (F): H 8.589 8.589 7.995 0.594 RESID 461 (G): N 107.317 107.317 106.356 0.961 RESID 461 (G): CA 47.253 47.253 45.271 1.982 RESID 461 (G): H 7.386 7.386 8.519 -1.133 RESID 462 (V): N 120.829 120.829 118.585 2.244 RESID 462 (V): HA 3.674 3.674 4.275 -0.601 RESID 462 (V): CA 64.142 64.142 62.499 1.643 RESID 462 (V): CB 32.275 32.275 31.941 0.334 RESID 462 (V): H 8.881 8.881 8.324 0.557 RESID 463 (N): N 114.923 114.923 117.019 -2.096 RESID 463 (N): HA 4.667 4.667 4.707 -0.040 RESID 463 (N): CA 53.316 53.316 53.980 -0.664 RESID 463 (N): CB 39.355 39.355 38.918 0.437 RESID 463 (N): H 7.819 7.819 7.975 -0.156 RESID 464 (C): N 121.670 121.670 120.726 0.944 RESID 464 (C): HA 3.770 3.770 3.801 -0.031 RESID 464 (C): CA 61.725 61.725 59.986 1.739 RESID 464 (C): CB 30.891 30.891 26.608 4.283 RESID 464 (C): H 7.049 7.049 8.201 -1.152 RESID 465 (K): N 131.072 131.072 126.614 4.458 RESID 465 (K): HA 4.312 4.312 4.348 -0.036 RESID 465 (K): CA 55.230 55.230 55.974 -0.744 RESID 465 (K): CB 32.794 32.794 32.306 0.487 RESID 465 (K): H 8.836 8.836 8.241 0.595 RESID 466 (N): N 119.130 119.130 117.352 1.778 RESID 466 (N): HA 4.596 4.596 4.522 0.074 RESID 466 (N): CA 52.210 52.210 51.885 0.325 RESID 466 (N): CB 38.827 38.827 40.041 -1.214 RESID 466 (N): H 7.660 7.660 7.501 0.159 RESID 467 (I): N 125.111 125.111 118.373 6.738 RESID 467 (I): HA 3.539 3.539 4.199 -0.660 RESID 467 (I): CA 64.493 64.493 60.888 3.605 RESID 467 (I): CB 38.068 38.068 38.499 -0.431 RESID 467 (I): H 8.475 8.475 7.676 0.799 RESID 468 (Y): N 118.920 118.920 117.461 1.459 RESID 468 (Y): HA 4.538 4.538 4.782 -0.244 RESID 468 (Y): CA 57.003 57.003 55.114 1.889 RESID 468 (Y): CB 37.716 37.716 36.793 0.923 RESID 468 (Y): H 7.462 7.462 7.066 0.396 RESID 469 (C): N 122.658 122.658 121.507 1.151 RESID 469 (C): HA 4.009 4.009 4.574 -0.565 RESID 469 (C): CA 62.039 62.039 58.159 3.880 RESID 469 (C): CB 31.455 31.455 28.261 3.194 RESID 469 (C): H 7.305 7.305 8.235 -0.930 RESID 470 (L): N 130.238 130.238 126.576 3.662 RESID 470 (L): HA 4.353 4.353 4.386 -0.033 RESID 470 (L): CA 55.947 55.947 54.121 1.826 RESID 470 (L): CB 42.125 42.125 41.430 0.695 RESID 470 (L): H 9.002 9.002 8.408 0.594 RESID 471 (F): N 120.946 120.946 117.935 3.011 RESID 471 (F): HA 4.576 4.576 4.569 0.007 RESID 471 (F): CA 59.242 59.242 55.639 3.603 RESID 471 (F): CB 39.865 39.865 40.522 -0.657 RESID 471 (F): H 8.519 8.519 7.047 1.472 RESID 472 (R): N 116.975 116.975 120.831 -3.856 RESID 472 (R): HA 4.331 4.331 4.333 -0.002 RESID 472 (R): CA 56.933 56.933 54.895 2.038 RESID 472 (R): CB 31.822 31.822 31.895 -0.073 RESID 472 (R): H 8.417 8.417 8.775 -0.358 RESID 473 (H): N 118.809 118.809 122.862 -4.053 RESID 473 (H): HA 4.991 4.991 4.875 0.116 RESID 473 (H): CA 55.311 55.311 53.681 1.630 RESID 473 (H): CB 30.613 30.613 30.481 0.132 RESID 473 (H): H 8.499 8.499 8.417 0.082 RESID 474 (P): HA 4.742 4.742 4.538 0.204 RESID 474 (P): CA 61.250 61.250 62.049 -0.799 RESID 474 (P): CB 30.743 30.743 31.111 -0.368 RESID 475 (P): HA 4.279 4.279 4.388 -0.109 RESID 475 (P): CA 63.941 63.941 63.401 0.540 RESID 475 (P): CB 32.122 32.122 31.416 0.707 RESID 476 (G): N 106.525 106.525 112.029 -5.504 RESID 476 (G): CA 45.142 45.142 44.862 0.280 RESID 476 (G): H 8.359 8.359 8.806 -0.447 RESID 477 (R): N 121.516 121.516 119.736 1.780 RESID 477 (R): HA 4.223 4.223 4.461 -0.238 RESID 477 (R): CA 57.021 57.021 55.645 1.376 RESID 477 (R): CB 31.388 31.388 31.596 -0.208 RESID 477 (R): H 7.255 7.255 7.832 -0.577 RESID 478 (V): N 128.411 128.411 114.713 13.698 RESID 478 (V): HA 4.054 4.054 4.334 -0.280 RESID 478 (V): CA 61.925 61.925 61.085 0.840 RESID 478 (V): CB 33.788 33.788 32.840 0.948 RESID 478 (V): H 8.569 8.569 8.335 0.234 RESID 479 (L): N 127.195 127.195 120.743 6.452 RESID 479 (L): HA 4.462 4.462 4.703 -0.241 RESID 479 (L): CA 52.474 52.474 52.469 0.005 RESID 479 (L): CB 42.068 42.068 44.140 -2.072 RESID 479 (L): H 8.338 8.338 8.106 0.232 RESID 480 (P): HA 4.251 4.251 4.430 -0.179 RESID 480 (P): CA 63.072 63.072 62.682 0.390 RESID 480 (P): CB 32.313 32.313 32.077 0.236 RESID 481 (E): N 120.828 120.828 122.601 -1.773 RESID 481 (E): HA 4.089 4.089 4.449 -0.360 RESID 481 (E): CA 56.521 56.521 56.036 0.485 RESID 481 (E): CB 31.032 31.032 31.556 -0.524 RESID 481 (E): H 8.328 8.328 8.548 -0.220 RESID 482 (K): N 123.778 123.778 123.717 0.061 RESID 482 (K): HA 4.166 4.166 4.526 -0.360 RESID 482 (K): CA 56.581 56.581 56.504 0.077 RESID 482 (K): CB 33.279 33.279 32.598 0.681 RESID 482 (K): H 8.332 8.332 8.541 -0.209 N HA C CA CB H RESID 406 (L): -2.852 -0.316 ----- 0.819 -1.289 0.383 RESID 407 (G): -0.499 ----- ----- 1.219 ----- 0.284 RESID 408 (S): -2.831 -0.344 ----- 0.861 0.608 -0.325 RESID 409 (E): 5.678 -0.463 ----- 0.413 0.265 0.738 RESID 410 (K): -2.965 -0.102 ----- 0.048 0.840 -0.281 RESID 411 (S): -0.850 0.029 ----- -0.471 0.853 0.477 RESID 412 (L): -4.397 -0.176 ----- -0.562 0.366 -0.335 RESID 413 (E): 4.419 -0.304 ----- -0.407 -0.402 0.334 RESID 414 (Q): 4.880 -0.845 ----- 0.764 -0.815 -0.053 RESID 415 (C): 3.607 -0.549 ----- 0.358 1.690 0.821 RESID 416 (K): 6.806 -0.887 ----- 2.056 -0.016 -0.287 RESID 417 (F): 0.655 -0.050 ----- 0.865 -0.774 0.840 RESID 418 (G): -1.891 ----- ----- 1.794 ----- -0.886 RESID 419 (T): 1.627 -0.487 ----- 1.892 0.607 0.286 RESID 420 (H): -2.815 -0.002 ----- -0.771 -1.211 0.047 RESID 421 (C): 2.186 -0.709 ----- 2.862 4.035 -1.321 RESID 422 (T): -2.830 -0.121 ----- 0.048 1.078 0.169 RESID 423 (N): 2.007 -0.160 ----- -0.197 -1.871 -0.071 RESID 424 (K): 5.060 -0.191 ----- 0.730 -0.603 0.473 RESID 425 (R): 0.819 -0.251 ----- 0.339 0.660 0.212 RESID 426 (C): 1.915 -0.585 ----- 1.540 1.996 -0.977 RESID 427 (K): -0.160 0.099 ----- 1.885 1.594 -0.044 RESID 428 (Y): 7.559 -0.068 ----- 1.975 -1.702 0.890 RESID 429 (R): -0.647 -0.079 ----- 3.806 1.033 -0.047 RESID 430 (H): -1.911 -0.321 ----- 1.806 -3.396 -0.673 RESID 431 (A): 0.162 -0.470 ----- 0.071 -1.356 -0.696 RESID 432 (R): -0.978 -0.366 ----- -0.513 1.079 -0.206 RESID 433 (S): -2.312 0.045 ----- -1.129 0.382 -0.319 RESID 434 (H): 3.485 -0.150 ----- 1.747 1.087 -0.215 RESID 435 (I): 0.436 -0.337 ----- 2.172 1.231 -0.102 RESID 436 (M): 0.768 -0.594 ----- -1.341 -1.872 -0.019 RESID 437 (C): 8.697 -1.705 ----- 3.316 1.644 0.881 RESID 438 (R): 4.782 -0.265 ----- 0.602 0.131 -0.503 RESID 439 (E): -0.922 -0.025 ----- 1.526 0.719 0.083 RESID 440 (G): -1.185 ----- ----- 1.562 ----- -0.653 RESID 441 (A): 1.465 -0.061 ----- 0.754 0.366 0.556 RESID 442 (N): -0.970 -0.212 ----- -0.545 0.049 0.384 RESID 443 (C): 2.432 -0.147 ----- 0.266 3.057 -0.019 RESID 444 (T): 4.735 0.026 ----- -0.263 0.305 0.682 RESID 445 (R): 3.103 -0.138 ----- 1.220 -2.358 0.444 RESID 446 (I): 10.399 -0.526 ----- 0.883 -0.291 0.503 RESID 447 (D): -2.866 -0.159 ----- -0.709 -0.431 0.055 RESID 448 (C): 1.802 -0.521 ----- 3.548 3.494 -0.848 RESID 449 (L): 0.494 -0.112 ----- 1.160 1.678 -0.021 RESID 450 (F): 0.899 -0.327 ----- 3.606 -1.306 1.158 RESID 451 (G): -4.865 ----- ----- 2.873 ----- 0.349 RESID 452 (H): -4.811 -0.089 ----- 1.824 -2.245 -1.128 RESID 453 (P): ----- -0.107 ----- 0.868 0.085 ----- RESID 454 (I): 4.461 -0.418 ----- 0.720 -2.760 0.284 RESID 455 (N): 4.107 -0.066 ----- -0.629 -1.162 0.183 RESID 456 (E): -2.340 -0.166 ----- 0.255 -0.222 0.136 RESID 457 (D): 1.198 -0.670 ----- 2.898 -0.449 0.558 RESID 458 (C): 1.367 -0.906 ----- 1.251 2.006 0.981 RESID 459 (R): 7.349 -0.283 ----- 0.492 -0.362 -0.060 RESID 460 (F): 0.762 0.135 ----- -0.718 -0.650 0.594 RESID 461 (G): 0.961 ----- ----- 1.982 ----- -1.133 RESID 462 (V): 2.244 -0.601 ----- 1.643 0.334 0.557 RESID 463 (N): -2.096 -0.040 ----- -0.664 0.437 -0.156 RESID 464 (C): 0.944 -0.031 ----- 1.739 4.283 -1.152 RESID 465 (K): 4.458 -0.036 ----- -0.744 0.487 0.595 RESID 466 (N): 1.778 0.074 ----- 0.325 -1.214 0.159 RESID 467 (I): 6.738 -0.660 ----- 3.605 -0.431 0.799 RESID 468 (Y): 1.459 -0.244 ----- 1.889 0.923 0.396 RESID 469 (C): 1.151 -0.565 ----- 3.880 3.194 -0.930 RESID 470 (L): 3.662 -0.033 ----- 1.826 0.695 0.594 RESID 471 (F): 3.011 0.007 ----- 3.603 -0.657 1.472 RESID 472 (R): -3.856 -0.002 ----- 2.038 -0.073 -0.358 RESID 473 (H): -4.053 0.116 ----- 1.630 0.132 0.082 RESID 474 (P): ----- 0.204 ----- -0.799 -0.368 ----- RESID 475 (P): ----- -0.109 ----- 0.540 0.707 ----- RESID 476 (G): -5.504 ----- ----- 0.280 ----- -0.447 RESID 477 (R): 1.780 -0.238 ----- 1.376 -0.208 -0.577 RESID 478 (V): 13.698 -0.280 ----- 0.840 0.948 0.234 RESID 479 (L): 6.452 -0.241 ----- 0.005 -2.072 0.232 RESID 480 (P): ----- -0.179 ----- 0.390 0.236 ----- RESID 481 (E): -1.773 -0.360 ----- 0.485 -0.524 -0.220 RESID 482 (K): 0.061 -0.360 ----- 0.077 0.681 -0.209 DATA CS_STAT_INFO N RMS: 3.942 ppm Count: 73 Average Difference: -1.306 +/- 3.745 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 84 Average Difference: 0.210 +/- 0.328 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: 1.621 ppm Count: 78 Average Difference: -0.998 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 72 Average Difference: -0.191 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 73 Average Difference: -0.050 +/- 0.588 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.504 -0.148 RESID 405 (P): CA 63.329 63.329 62.332 0.997 RESID 405 (P): CB 32.603 32.603 30.964 1.639 RESID 406 (L): N 122.497 122.497 120.957 1.540 RESID 406 (L): HA 4.231 4.231 3.978 0.253 RESID 406 (L): CA 55.838 55.838 54.962 0.876 RESID 406 (L): CB 42.529 42.529 41.334 1.196 RESID 406 (L): H 8.571 8.571 8.023 0.548 RESID 407 (G): N 110.132 110.132 106.588 3.544 RESID 407 (G): CA 45.746 45.746 44.999 0.747 RESID 407 (G): H 8.504 8.504 8.050 0.454 RESID 408 (S): N 114.820 114.820 116.532 -1.712 RESID 408 (S): HA 4.321 4.321 4.589 -0.268 RESID 408 (S): CA 58.629 58.629 56.871 1.758 RESID 408 (S): CB 64.171 64.171 63.310 0.861 RESID 408 (S): H 8.087 8.087 8.222 -0.135 RESID 409 (E): N 122.539 122.539 116.916 5.623 RESID 409 (E): HA 4.137 4.137 4.586 -0.449 RESID 409 (E): CA 57.076 57.076 56.501 0.575 RESID 409 (E): CB 30.420 30.420 29.487 0.933 RESID 409 (E): H 8.483 8.483 7.828 0.655 RESID 410 (K): N 120.141 120.141 122.791 -2.650 RESID 410 (K): HA 4.332 4.332 4.460 -0.128 RESID 410 (K): CA 56.279 56.279 56.589 -0.310 RESID 410 (K): CB 33.875 33.875 32.792 1.083 RESID 410 (K): H 7.997 7.997 8.316 -0.319 RESID 411 (S): N 114.672 114.672 115.031 -0.359 RESID 411 (S): HA 4.542 4.542 4.744 -0.202 RESID 411 (S): CA 56.092 56.092 56.641 -0.549 RESID 411 (S): CB 65.009 65.009 64.589 0.420 RESID 411 (S): H 8.214 8.214 7.728 0.486 RESID 412 (L): N 122.535 122.535 122.141 0.394 RESID 412 (L): HA 3.938 3.938 4.622 -0.684 RESID 412 (L): CA 55.495 55.495 53.576 1.919 RESID 412 (L): CB 42.864 42.864 40.066 2.798 RESID 412 (L): H 8.487 8.487 8.606 -0.119 RESID 413 (E): N 121.582 121.582 118.129 3.453 RESID 413 (E): HA 3.804 3.804 4.516 -0.712 RESID 413 (E): CA 57.749 57.749 55.412 2.337 RESID 413 (E): CB 29.807 29.807 32.409 -2.602 RESID 413 (E): H 8.483 8.483 7.987 0.496 RESID 414 (Q): N 124.052 124.052 118.860 5.192 RESID 414 (Q): HA 3.768 3.768 4.674 -0.906 RESID 414 (Q): CA 55.415 55.415 54.858 0.557 RESID 414 (Q): CB 29.918 29.918 31.519 -1.601 RESID 414 (Q): H 8.475 8.475 8.458 0.017 RESID 415 (C): N 129.067 129.067 124.372 4.695 RESID 415 (C): HA 3.668 3.668 4.413 -0.745 RESID 415 (C): CA 61.173 61.173 60.707 0.466 RESID 415 (C): CB 30.342 30.342 28.617 1.725 RESID 415 (C): H 9.290 9.290 8.388 0.902 RESID 416 (K): N 129.282 129.282 122.126 7.156 RESID 416 (K): HA 3.814 3.814 4.786 -0.972 RESID 416 (K): CA 58.772 58.772 56.874 1.898 RESID 416 (K): CB 32.186 32.186 32.454 -0.268 RESID 416 (K): H 8.623 8.623 8.887 -0.264 RESID 417 (F): N 119.338 119.338 119.011 0.327 RESID 417 (F): HA 4.613 4.613 4.618 -0.005 RESID 417 (F): CA 58.971 58.971 59.288 -0.317 RESID 417 (F): CB 39.352 39.352 40.589 -1.237 RESID 417 (F): H 8.603 8.603 7.943 0.660 RESID 418 (G): N 107.206 107.206 107.984 -0.778 RESID 418 (G): CA 47.937 47.937 46.374 1.563 RESID 418 (G): H 7.472 7.472 8.632 -1.160 RESID 419 (T): N 117.234 117.234 116.414 0.820 RESID 419 (T): HA 4.002 4.002 4.341 -0.339 RESID 419 (T): CA 63.842 63.842 62.020 1.821 RESID 419 (T): CB 68.778 68.778 69.078 -0.300 RESID 419 (T): H 8.740 8.740 8.540 0.200 RESID 420 (H): N 118.028 118.028 120.941 -2.913 RESID 420 (H): HA 4.581 4.581 4.867 -0.286 RESID 420 (H): CA 55.612 55.612 55.570 0.042 RESID 420 (H): CB 29.751 29.751 30.406 -0.655 RESID 420 (H): H 8.059 8.059 7.613 0.446 RESID 421 (C): N 122.824 122.824 120.179 2.645 RESID 421 (C): HA 3.849 3.849 4.217 -0.368 RESID 421 (C): CA 61.733 61.733 59.760 1.973 RESID 421 (C): CB 30.570 30.570 26.665 3.905 RESID 421 (C): H 7.288 7.288 8.469 -1.181 RESID 422 (T): N 119.018 119.018 121.507 -2.489 RESID 422 (T): HA 4.348 4.348 4.351 -0.003 RESID 422 (T): CA 61.292 61.292 61.110 0.182 RESID 422 (T): CB 69.612 69.612 68.357 1.255 RESID 422 (T): H 8.435 8.435 8.015 0.420 RESID 423 (N): N 121.923 121.923 120.326 1.597 RESID 423 (N): HA 4.690 4.690 4.853 -0.163 RESID 423 (N): CA 52.203 52.203 52.595 -0.392 RESID 423 (N): CB 38.747 38.747 40.864 -2.117 RESID 423 (N): H 7.924 7.924 7.934 -0.010 RESID 424 (K): N 127.775 127.775 122.526 5.249 RESID 424 (K): HA 3.922 3.922 4.137 -0.215 RESID 424 (K): CA 58.647 58.647 57.968 0.679 RESID 424 (K): CB 32.289 32.289 33.035 -0.746 RESID 424 (K): H 9.094 9.094 8.620 0.474 RESID 425 (R): N 116.206 116.206 115.899 0.307 RESID 425 (R): HA 4.270 4.270 4.495 -0.225 RESID 425 (R): CA 54.832 54.832 54.838 -0.006 RESID 425 (R): CB 29.549 29.549 29.114 0.435 RESID 425 (R): H 7.825 7.825 7.647 0.178 RESID 426 (C): N 123.387 123.387 121.266 2.121 RESID 426 (C): HA 3.867 3.867 4.359 -0.492 RESID 426 (C): CA 62.205 62.205 60.190 2.015 RESID 426 (C): CB 30.940 30.940 29.171 1.769 RESID 426 (C): H 7.273 7.273 8.341 -1.068 RESID 427 (K): N 128.443 128.443 127.602 0.841 RESID 427 (K): HA 4.299 4.299 4.133 0.166 RESID 427 (K): CA 57.047 57.047 55.099 1.948 RESID 427 (K): CB 33.275 33.275 31.750 1.525 RESID 427 (K): H 8.525 8.525 7.904 0.621 RESID 428 (Y): N 123.059 123.059 116.311 6.748 RESID 428 (Y): HA 4.569 4.569 4.653 -0.084 RESID 428 (Y): CA 58.470 58.470 56.167 2.303 RESID 428 (Y): CB 39.830 39.830 40.741 -0.911 RESID 428 (Y): H 8.066 8.066 7.025 1.041 RESID 429 (R): N 116.840 116.840 118.322 -1.482 RESID 429 (R): HA 4.429 4.429 4.462 -0.033 RESID 429 (R): CA 58.979 58.979 55.014 3.965 RESID 429 (R): CB 33.073 33.073 31.905 1.167 RESID 429 (R): H 8.275 8.275 8.707 -0.432 RESID 430 (H): N 117.522 117.522 119.105 -1.583 RESID 430 (H): HA 4.553 4.553 4.861 -0.308 RESID 430 (H): CA 56.912 56.912 55.114 1.798 RESID 430 (H): CB 30.715 30.715 33.680 -2.965 RESID 430 (H): H 8.154 8.154 8.847 -0.693 RESID 431 (A): N 126.087 126.087 126.981 -0.894 RESID 431 (A): HA 4.106 4.106 4.450 -0.344 RESID 431 (A): CA 51.833 51.833 52.057 -0.224 RESID 431 (A): CB 18.291 18.291 19.256 -0.965 RESID 431 (A): H 8.061 8.061 8.757 -0.696 RESID 432 (R): N 121.538 121.538 122.274 -0.736 RESID 432 (R): HA 4.280 4.280 4.592 -0.312 RESID 432 (R): CA 55.492 55.492 56.191 -0.699 RESID 432 (R): CB 31.353 31.353 30.592 0.761 RESID 432 (R): H 8.630 8.630 8.898 -0.268 RESID 433 (S): N 112.439 112.439 113.733 -1.294 RESID 433 (S): HA 4.463 4.463 4.540 -0.077 RESID 433 (S): CA 56.566 56.566 57.740 -1.174 RESID 433 (S): CB 64.803 64.803 64.707 0.096 RESID 433 (S): H 7.450 7.450 7.657 -0.207 RESID 434 (H): N 121.494 121.494 117.954 3.540 RESID 434 (H): HA 4.279 4.279 4.365 -0.086 RESID 434 (H): CA 56.955 56.955 55.233 1.722 RESID 434 (H): CB 29.834 29.834 28.904 0.930 RESID 434 (H): H 8.132 8.132 8.399 -0.267 RESID 435 (I): N 123.851 123.851 123.504 0.347 RESID 435 (I): HA 3.506 3.506 3.831 -0.325 RESID 435 (I): CA 61.345 61.345 59.191 2.154 RESID 435 (I): CB 37.765 37.765 36.393 1.372 RESID 435 (I): H 7.858 7.858 7.957 -0.099 RESID 436 (M): N 125.294 125.294 124.573 0.721 RESID 436 (M): HA 4.050 4.050 4.652 -0.602 RESID 436 (M): CA 54.733 54.733 56.196 -1.462 RESID 436 (M): CB 31.934 31.934 33.836 -1.902 RESID 436 (M): H 8.317 8.317 8.339 -0.022 RESID 437 (C): N 127.958 127.958 119.257 8.701 RESID 437 (C): HA 3.389 3.389 5.093 -1.704 RESID 437 (C): CA 61.544 61.544 58.231 3.313 RESID 437 (C): CB 31.325 31.325 29.655 1.669 RESID 437 (C): H 9.255 9.255 8.369 0.886 RESID 438 (R): N 131.582 131.582 126.798 4.784 RESID 438 (R): HA 3.887 3.887 4.162 -0.275 RESID 438 (R): CA 59.466 59.466 58.826 0.640 RESID 438 (R): CB 30.251 30.251 30.122 0.129 RESID 438 (R): H 8.645 8.645 9.148 -0.503 RESID 439 (E): N 117.530 117.530 118.476 -0.946 RESID 439 (E): HA 4.284 4.284 4.309 -0.025 RESID 439 (E): CA 57.440 57.440 55.948 1.492 RESID 439 (E): CB 30.295 30.295 29.710 0.584 RESID 439 (E): H 8.302 8.302 8.209 0.093 RESID 440 (G): N 107.589 107.589 108.776 -1.187 RESID 440 (G): CA 47.353 47.353 45.873 1.480 RESID 440 (G): H 7.518 7.518 8.161 -0.643 RESID 441 (A): N 126.673 126.673 125.419 1.254 RESID 441 (A): HA 4.180 4.180 4.279 -0.099 RESID 441 (A): CA 53.717 53.717 52.693 1.024 RESID 441 (A): CB 19.127 19.127 18.677 0.450 RESID 441 (A): H 9.114 9.114 8.532 0.582 RESID 442 (N): N 113.951 113.951 116.217 -2.266 RESID 442 (N): HA 4.655 4.655 4.768 -0.113 RESID 442 (N): CA 52.940 52.940 53.623 -0.683 RESID 442 (N): CB 39.264 39.264 39.367 -0.103 RESID 442 (N): H 8.072 8.072 7.748 0.324 RESID 443 (C): N 122.245 122.245 119.398 2.847 RESID 443 (C): HA 4.070 4.070 4.230 -0.160 RESID 443 (C): CA 60.661 60.661 60.132 0.529 RESID 443 (C): CB 31.037 31.037 27.994 3.043 RESID 443 (C): H 7.237 7.237 7.306 -0.069 RESID 444 (T): N 120.684 120.684 116.680 4.004 RESID 444 (T): HA 4.411 4.411 4.374 0.037 RESID 444 (T): CA 61.110 61.110 61.145 -0.035 RESID 444 (T): CB 68.937 68.937 68.797 0.140 RESID 444 (T): H 9.033 9.033 8.295 0.738 RESID 445 (R): N 123.977 123.977 121.175 2.802 RESID 445 (R): HA 4.329 4.329 4.443 -0.114 RESID 445 (R): CA 56.416 56.416 55.353 1.063 RESID 445 (R): CB 30.604 30.604 32.850 -2.246 RESID 445 (R): H 7.927 7.927 7.546 0.381 RESID 446 (I): N 132.203 132.203 122.512 9.691 RESID 446 (I): HA 3.609 3.609 4.228 -0.619 RESID 446 (I): CA 63.023 63.023 61.549 1.474 RESID 446 (I): CB 38.463 38.463 38.676 -0.213 RESID 446 (I): H 9.010 9.010 8.585 0.425 RESID 447 (D): N 116.309 116.309 119.298 -2.989 RESID 447 (D): HA 4.555 4.555 4.701 -0.146 RESID 447 (D): CA 52.727 52.727 54.167 -1.440 RESID 447 (D): CB 40.177 40.177 40.830 -0.653 RESID 447 (D): H 8.191 8.191 7.948 0.243 RESID 448 (C): N 121.173 121.173 119.713 1.460 RESID 448 (C): HA 3.913 3.913 4.460 -0.547 RESID 448 (C): CA 62.082 62.082 58.824 3.258 RESID 448 (C): CB 31.510 31.510 26.980 4.530 RESID 448 (C): H 7.113 7.113 8.036 -0.923 RESID 449 (L): N 128.150 128.150 128.172 -0.022 RESID 449 (L): HA 4.657 4.657 4.710 -0.053 RESID 449 (L): CA 55.144 55.144 54.033 1.111 RESID 449 (L): CB 43.004 43.004 41.344 1.660 RESID 449 (L): H 8.451 8.451 8.451 -0.000 RESID 450 (F): N 120.646 120.646 119.124 1.522 RESID 450 (F): HA 4.527 4.527 4.821 -0.294 RESID 450 (F): CA 58.198 58.198 54.726 3.472 RESID 450 (F): CB 39.901 39.901 41.034 -1.133 RESID 450 (F): H 8.390 8.390 7.207 1.183 RESID 451 (G): N 104.118 104.118 108.975 -4.857 RESID 451 (G): CA 47.675 47.675 44.732 2.943 RESID 451 (G): H 8.643 8.643 8.286 0.357 RESID 452 (H): N 119.710 119.710 124.592 -4.882 RESID 452 (H): HA 4.725 4.725 4.797 -0.072 RESID 452 (H): CA 54.408 54.408 52.582 1.826 RESID 452 (H): CB 29.515 29.515 32.052 -2.537 RESID 452 (H): H 6.951 6.951 8.161 -1.210 RESID 453 (P): HA 4.291 4.291 4.400 -0.109 RESID 453 (P): CA 63.872 63.872 62.935 0.937 RESID 453 (P): CB 32.724 32.724 32.725 -0.001 RESID 454 (I): N 122.942 122.942 117.913 5.029 RESID 454 (I): HA 3.787 3.787 4.242 -0.455 RESID 454 (I): CA 61.010 61.010 60.279 0.731 RESID 454 (I): CB 40.204 40.204 42.825 -2.620 RESID 454 (I): H 8.189 8.189 7.964 0.225 RESID 455 (N): N 128.496 128.496 123.470 5.026 RESID 455 (N): HA 4.641 4.641 4.673 -0.032 RESID 455 (N): CA 52.832 52.832 54.179 -1.347 RESID 455 (N): CB 36.969 36.969 38.341 -1.372 RESID 455 (N): H 8.791 8.791 8.624 0.167 RESID 456 (E): N 120.059 120.059 123.782 -3.723 RESID 456 (E): HA 4.318 4.318 4.400 -0.082 RESID 456 (E): CA 55.588 55.588 55.279 0.309 RESID 456 (E): CB 33.826 33.826 34.258 -0.432 RESID 456 (E): H 8.177 8.177 7.977 0.200 RESID 457 (D): N 124.404 124.404 122.648 1.756 RESID 457 (D): HA 4.446 4.446 5.258 -0.812 RESID 457 (D): CA 55.594 55.594 53.174 2.420 RESID 457 (D): CB 41.033 41.033 41.517 -0.484 RESID 457 (D): H 8.923 8.923 8.415 0.508 RESID 458 (C): N 125.765 125.765 125.091 0.674 RESID 458 (C): HA 3.360 3.360 4.354 -0.994 RESID 458 (C): CA 61.284 61.284 60.242 1.042 RESID 458 (C): CB 31.125 31.125 28.964 2.161 RESID 458 (C): H 9.113 9.113 8.051 1.062 RESID 459 (R): N 130.790 130.790 123.841 6.949 RESID 459 (R): HA 3.875 3.875 4.312 -0.437 RESID 459 (R): CA 58.610 58.610 57.993 0.617 RESID 459 (R): CB 29.566 29.566 30.238 -0.671 RESID 459 (R): H 8.601 8.601 8.840 -0.239 RESID 460 (F): N 119.175 119.175 118.169 1.006 RESID 460 (F): HA 4.560 4.560 4.418 0.142 RESID 460 (F): CA 58.367 58.367 58.795 -0.428 RESID 460 (F): CB 39.049 39.049 39.829 -0.780 RESID 460 (F): H 8.589 8.589 8.024 0.565 RESID 461 (G): N 107.317 107.317 106.376 0.941 RESID 461 (G): CA 47.253 47.253 45.215 2.038 RESID 461 (G): H 7.386 7.386 8.516 -1.130 RESID 462 (V): N 120.829 120.829 118.851 1.978 RESID 462 (V): HA 3.674 3.674 4.275 -0.601 RESID 462 (V): CA 64.142 64.142 62.479 1.663 RESID 462 (V): CB 32.275 32.275 31.977 0.298 RESID 462 (V): H 8.881 8.881 8.348 0.533 RESID 463 (N): N 114.923 114.923 117.054 -2.131 RESID 463 (N): HA 4.667 4.667 4.734 -0.067 RESID 463 (N): CA 53.316 53.316 54.099 -0.783 RESID 463 (N): CB 39.355 39.355 38.750 0.605 RESID 463 (N): H 7.819 7.819 7.998 -0.179 RESID 464 (C): N 121.670 121.670 121.355 0.315 RESID 464 (C): HA 3.770 3.770 3.968 -0.198 RESID 464 (C): CA 61.725 61.725 59.936 1.789 RESID 464 (C): CB 30.891 30.891 26.846 4.045 RESID 464 (C): H 7.049 7.049 8.232 -1.183 RESID 465 (K): N 131.072 131.072 125.775 5.297 RESID 465 (K): HA 4.312 4.312 4.479 -0.167 RESID 465 (K): CA 55.230 55.230 55.839 -0.609 RESID 465 (K): CB 32.794 32.794 32.167 0.627 RESID 465 (K): H 8.836 8.836 8.228 0.608 RESID 466 (N): N 119.130 119.130 117.919 1.211 RESID 466 (N): HA 4.596 4.596 4.519 0.077 RESID 466 (N): CA 52.210 52.210 51.982 0.228 RESID 466 (N): CB 38.827 38.827 39.876 -1.049 RESID 466 (N): H 7.660 7.660 7.516 0.144 RESID 467 (I): N 125.111 125.111 117.366 7.745 RESID 467 (I): HA 3.539 3.539 4.128 -0.589 RESID 467 (I): CA 64.493 64.493 60.433 4.060 RESID 467 (I): CB 38.068 38.068 38.578 -0.509 RESID 467 (I): H 8.475 8.475 7.355 1.120 RESID 468 (Y): N 118.920 118.920 117.973 0.947 RESID 468 (Y): HA 4.538 4.538 4.782 -0.244 RESID 468 (Y): CA 57.003 57.003 54.907 2.096 RESID 468 (Y): CB 37.716 37.716 36.634 1.082 RESID 468 (Y): H 7.462 7.462 7.154 0.308 RESID 469 (C): N 122.658 122.658 121.268 1.390 RESID 469 (C): HA 4.009 4.009 4.514 -0.505 RESID 469 (C): CA 62.039 62.039 58.168 3.871 RESID 469 (C): CB 31.455 31.455 28.207 3.248 RESID 469 (C): H 7.305 7.305 8.253 -0.948 RESID 470 (L): N 130.238 130.238 126.621 3.617 RESID 470 (L): HA 4.353 4.353 4.442 -0.089 RESID 470 (L): CA 55.947 55.947 54.100 1.847 RESID 470 (L): CB 42.125 42.125 41.353 0.772 RESID 470 (L): H 9.002 9.002 8.375 0.627 RESID 471 (F): N 120.946 120.946 118.631 2.315 RESID 471 (F): HA 4.576 4.576 4.632 -0.056 RESID 471 (F): CA 59.242 59.242 55.198 4.044 RESID 471 (F): CB 39.865 39.865 40.953 -1.088 RESID 471 (F): H 8.519 8.519 7.068 1.451 RESID 472 (R): N 116.975 116.975 120.800 -3.825 RESID 472 (R): HA 4.331 4.331 4.330 0.001 RESID 472 (R): CA 56.933 56.933 54.949 1.984 RESID 472 (R): CB 31.822 31.822 31.877 -0.055 RESID 472 (R): H 8.417 8.417 8.852 -0.435 RESID 473 (H): N 118.809 118.809 122.830 -4.021 RESID 473 (H): HA 4.991 4.991 4.817 0.174 RESID 473 (H): CA 55.311 55.311 53.630 1.681 RESID 473 (H): CB 30.613 30.613 30.484 0.129 RESID 473 (H): H 8.499 8.499 8.348 0.151 RESID 474 (P): HA 4.742 4.742 4.581 0.161 RESID 474 (P): CA 61.250 61.250 62.003 -0.753 RESID 474 (P): CB 30.743 30.743 31.156 -0.413 RESID 475 (P): HA 4.279 4.279 4.365 -0.086 RESID 475 (P): CA 63.941 63.941 63.585 0.356 RESID 475 (P): CB 32.122 32.122 31.262 0.860 RESID 476 (G): N 106.525 106.525 112.448 -5.923 RESID 476 (G): CA 45.142 45.142 44.813 0.329 RESID 476 (G): H 8.359 8.359 8.796 -0.437 RESID 477 (R): N 121.516 121.516 119.605 1.911 RESID 477 (R): HA 4.223 4.223 4.446 -0.223 RESID 477 (R): CA 57.021 57.021 55.526 1.495 RESID 477 (R): CB 31.388 31.388 31.611 -0.223 RESID 477 (R): H 7.255 7.255 7.679 -0.424 RESID 478 (V): N 128.411 128.411 117.378 11.033 RESID 478 (V): HA 4.054 4.054 4.286 -0.232 RESID 478 (V): CA 61.925 61.925 61.265 0.660 RESID 478 (V): CB 33.788 33.788 33.449 0.339 RESID 478 (V): H 8.569 8.569 8.428 0.141 RESID 479 (L): N 127.195 127.195 122.315 4.880 RESID 479 (L): HA 4.462 4.462 4.726 -0.264 RESID 479 (L): CA 52.474 52.474 52.441 0.033 RESID 479 (L): CB 42.068 42.068 44.499 -2.431 RESID 479 (L): H 8.338 8.338 8.181 0.157 RESID 480 (P): HA 4.251 4.251 4.455 -0.204 RESID 480 (P): CA 63.072 63.072 62.773 0.299 RESID 480 (P): CB 32.313 32.313 31.871 0.442 RESID 481 (E): N 120.828 120.828 122.705 -1.877 RESID 481 (E): HA 4.089 4.089 4.517 -0.428 RESID 481 (E): CA 56.521 56.521 55.648 0.873 RESID 481 (E): CB 31.032 31.032 31.845 -0.813 RESID 481 (E): H 8.328 8.328 8.600 -0.272 RESID 482 (K): N 123.778 123.778 122.484 1.294 RESID 482 (K): HA 4.166 4.166 4.598 -0.432 RESID 482 (K): CA 56.581 56.581 56.400 0.181 RESID 482 (K): CB 33.279 33.279 33.458 -0.179 RESID 482 (K): H 8.332 8.332 8.558 -0.226 N HA C CA CB H RESID 406 (L): 1.540 0.253 ----- 0.876 1.196 0.548 RESID 407 (G): 3.544 ----- ----- 0.747 ----- 0.454 RESID 408 (S): -1.712 -0.268 ----- 1.758 0.861 -0.135 RESID 409 (E): 5.623 -0.449 ----- 0.575 0.933 0.655 RESID 410 (K): -2.650 -0.128 ----- -0.310 1.083 -0.319 RESID 411 (S): -0.359 -0.202 ----- -0.549 0.420 0.486 RESID 412 (L): 0.394 -0.684 ----- 1.919 2.798 -0.119 RESID 413 (E): 3.453 -0.712 ----- 2.337 -2.602 0.496 RESID 414 (Q): 5.192 -0.906 ----- 0.557 -1.601 0.017 RESID 415 (C): 4.695 -0.745 ----- 0.466 1.725 0.902 RESID 416 (K): 7.156 -0.972 ----- 1.898 -0.268 -0.264 RESID 417 (F): 0.327 -0.005 ----- -0.317 -1.237 0.660 RESID 418 (G): -0.778 ----- ----- 1.563 ----- -1.160 RESID 419 (T): 0.820 -0.339 ----- 1.821 -0.300 0.200 RESID 420 (H): -2.913 -0.286 ----- 0.042 -0.655 0.446 RESID 421 (C): 2.645 -0.368 ----- 1.973 3.905 -1.181 RESID 422 (T): -2.489 -0.003 ----- 0.182 1.255 0.420 RESID 423 (N): 1.597 -0.163 ----- -0.392 -2.117 -0.010 RESID 424 (K): 5.249 -0.215 ----- 0.679 -0.746 0.474 RESID 425 (R): 0.307 -0.225 ----- -0.006 0.435 0.178 RESID 426 (C): 2.121 -0.492 ----- 2.015 1.769 -1.068 RESID 427 (K): 0.841 0.166 ----- 1.948 1.525 0.621 RESID 428 (Y): 6.748 -0.084 ----- 2.303 -0.911 1.041 RESID 429 (R): -1.482 -0.033 ----- 3.965 1.167 -0.432 RESID 430 (H): -1.583 -0.308 ----- 1.798 -2.965 -0.693 RESID 431 (A): -0.894 -0.344 ----- -0.224 -0.965 -0.696 RESID 432 (R): -0.736 -0.312 ----- -0.699 0.761 -0.268 RESID 433 (S): -1.294 -0.077 ----- -1.174 0.096 -0.207 RESID 434 (H): 3.540 -0.086 ----- 1.722 0.930 -0.267 RESID 435 (I): 0.347 -0.325 ----- 2.154 1.372 -0.099 RESID 436 (M): 0.721 -0.602 ----- -1.462 -1.902 -0.022 RESID 437 (C): 8.701 -1.704 ----- 3.313 1.669 0.886 RESID 438 (R): 4.784 -0.275 ----- 0.640 0.129 -0.503 RESID 439 (E): -0.946 -0.025 ----- 1.492 0.584 0.093 RESID 440 (G): -1.187 ----- ----- 1.480 ----- -0.643 RESID 441 (A): 1.254 -0.099 ----- 1.024 0.450 0.582 RESID 442 (N): -2.266 -0.113 ----- -0.683 -0.103 0.324 RESID 443 (C): 2.847 -0.160 ----- 0.529 3.043 -0.069 RESID 444 (T): 4.004 0.037 ----- -0.035 0.140 0.738 RESID 445 (R): 2.802 -0.114 ----- 1.063 -2.246 0.381 RESID 446 (I): 9.691 -0.619 ----- 1.474 -0.213 0.425 RESID 447 (D): -2.989 -0.146 ----- -1.440 -0.653 0.243 RESID 448 (C): 1.460 -0.547 ----- 3.258 4.530 -0.923 RESID 449 (L): -0.022 -0.053 ----- 1.111 1.660 -0.000 RESID 450 (F): 1.522 -0.294 ----- 3.472 -1.133 1.183 RESID 451 (G): -4.857 ----- ----- 2.943 ----- 0.357 RESID 452 (H): -4.882 -0.072 ----- 1.826 -2.537 -1.210 RESID 453 (P): ----- -0.109 ----- 0.937 -0.001 ----- RESID 454 (I): 5.029 -0.455 ----- 0.731 -2.620 0.225 RESID 455 (N): 5.026 -0.032 ----- -1.347 -1.372 0.167 RESID 456 (E): -3.723 -0.082 ----- 0.309 -0.432 0.200 RESID 457 (D): 1.756 -0.812 ----- 2.420 -0.484 0.508 RESID 458 (C): 0.674 -0.994 ----- 1.042 2.161 1.062 RESID 459 (R): 6.949 -0.437 ----- 0.617 -0.671 -0.239 RESID 460 (F): 1.006 0.142 ----- -0.428 -0.780 0.565 RESID 461 (G): 0.941 ----- ----- 2.038 ----- -1.130 RESID 462 (V): 1.978 -0.601 ----- 1.663 0.298 0.533 RESID 463 (N): -2.131 -0.067 ----- -0.783 0.605 -0.179 RESID 464 (C): 0.315 -0.198 ----- 1.789 4.045 -1.183 RESID 465 (K): 5.297 -0.167 ----- -0.609 0.627 0.608 RESID 466 (N): 1.211 0.077 ----- 0.228 -1.049 0.144 RESID 467 (I): 7.745 -0.589 ----- 4.060 -0.509 1.120 RESID 468 (Y): 0.947 -0.244 ----- 2.096 1.082 0.308 RESID 469 (C): 1.390 -0.505 ----- 3.871 3.248 -0.948 RESID 470 (L): 3.617 -0.089 ----- 1.847 0.772 0.627 RESID 471 (F): 2.315 -0.056 ----- 4.044 -1.088 1.451 RESID 472 (R): -3.825 0.001 ----- 1.984 -0.055 -0.435 RESID 473 (H): -4.021 0.174 ----- 1.681 0.129 0.151 RESID 474 (P): ----- 0.161 ----- -0.753 -0.413 ----- RESID 475 (P): ----- -0.086 ----- 0.356 0.860 ----- RESID 476 (G): -5.923 ----- ----- 0.329 ----- -0.437 RESID 477 (R): 1.911 -0.223 ----- 1.495 -0.223 -0.424 RESID 478 (V): 11.033 -0.232 ----- 0.660 0.339 0.141 RESID 479 (L): 4.880 -0.264 ----- 0.033 -2.431 0.157 RESID 480 (P): ----- -0.204 ----- 0.299 0.442 ----- RESID 481 (E): -1.877 -0.428 ----- 0.873 -0.813 -0.272 RESID 482 (K): 1.294 -0.432 ----- 0.181 -0.179 -0.226 DATA CS_STAT_INFO N RMS: 3.785 ppm Count: 73 Average Difference: -1.421 +/- 3.533 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 84 Average Difference: 0.221 +/- 0.343 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: 1.684 ppm Count: 78 Average Difference: -1.055 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 72 Average Difference: -0.200 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 73 Average Difference: -0.069 +/- 0.616 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.527 -0.171 RESID 405 (P): CA 63.329 63.329 62.738 0.591 RESID 405 (P): CB 32.603 32.603 31.135 1.468 RESID 406 (L): N 122.497 122.497 125.819 -3.322 RESID 406 (L): HA 4.231 4.231 4.501 -0.270 RESID 406 (L): CA 55.838 55.838 54.280 1.558 RESID 406 (L): CB 42.529 42.529 41.871 0.658 RESID 406 (L): H 8.571 8.571 7.855 0.716 RESID 407 (G): N 110.132 110.132 110.297 -0.165 RESID 407 (G): CA 45.746 45.746 44.985 0.761 RESID 407 (G): H 8.504 8.504 8.202 0.302 RESID 408 (S): N 114.820 114.820 116.600 -1.780 RESID 408 (S): HA 4.321 4.321 4.613 -0.292 RESID 408 (S): CA 58.629 58.629 58.300 0.329 RESID 408 (S): CB 64.171 64.171 64.359 -0.188 RESID 408 (S): H 8.087 8.087 8.291 -0.204 RESID 409 (E): N 122.539 122.539 116.456 6.083 RESID 409 (E): HA 4.137 4.137 4.542 -0.405 RESID 409 (E): CA 57.076 57.076 56.571 0.505 RESID 409 (E): CB 30.420 30.420 30.246 0.174 RESID 409 (E): H 8.483 8.483 7.805 0.678 RESID 410 (K): N 120.141 120.141 122.260 -2.119 RESID 410 (K): HA 4.332 4.332 4.488 -0.156 RESID 410 (K): CA 56.279 56.279 56.033 0.246 RESID 410 (K): CB 33.875 33.875 33.156 0.719 RESID 410 (K): H 7.997 7.997 8.345 -0.348 RESID 411 (S): N 114.672 114.672 115.080 -0.408 RESID 411 (S): HA 4.542 4.542 4.509 0.033 RESID 411 (S): CA 56.092 56.092 56.605 -0.513 RESID 411 (S): CB 65.009 65.009 64.526 0.483 RESID 411 (S): H 8.214 8.214 7.708 0.506 RESID 412 (L): N 122.535 122.535 125.347 -2.812 RESID 412 (L): HA 3.938 3.938 4.235 -0.297 RESID 412 (L): CA 55.495 55.495 55.685 -0.190 RESID 412 (L): CB 42.864 42.864 42.545 0.319 RESID 412 (L): H 8.487 8.487 8.716 -0.229 RESID 413 (E): N 121.582 121.582 117.693 3.889 RESID 413 (E): HA 3.804 3.804 4.125 -0.321 RESID 413 (E): CA 57.749 57.749 57.931 -0.182 RESID 413 (E): CB 29.807 29.807 30.207 -0.400 RESID 413 (E): H 8.483 8.483 8.183 0.300 RESID 414 (Q): N 124.052 124.052 118.523 5.529 RESID 414 (Q): HA 3.768 3.768 4.634 -0.866 RESID 414 (Q): CA 55.415 55.415 54.628 0.787 RESID 414 (Q): CB 29.918 29.918 31.031 -1.113 RESID 414 (Q): H 8.475 8.475 8.489 -0.014 RESID 415 (C): N 129.067 129.067 125.035 4.032 RESID 415 (C): HA 3.668 3.668 4.263 -0.595 RESID 415 (C): CA 61.173 61.173 60.796 0.377 RESID 415 (C): CB 30.342 30.342 28.757 1.585 RESID 415 (C): H 9.290 9.290 8.412 0.878 RESID 416 (K): N 129.282 129.282 122.634 6.648 RESID 416 (K): HA 3.814 3.814 4.739 -0.925 RESID 416 (K): CA 58.772 58.772 56.745 2.027 RESID 416 (K): CB 32.186 32.186 32.370 -0.184 RESID 416 (K): H 8.623 8.623 8.836 -0.213 RESID 417 (F): N 119.338 119.338 119.255 0.083 RESID 417 (F): HA 4.613 4.613 4.566 0.047 RESID 417 (F): CA 58.971 58.971 59.356 -0.385 RESID 417 (F): CB 39.352 39.352 40.448 -1.096 RESID 417 (F): H 8.603 8.603 7.860 0.743 RESID 418 (G): N 107.206 107.206 107.419 -0.213 RESID 418 (G): CA 47.937 47.937 46.514 1.423 RESID 418 (G): H 7.472 7.472 8.629 -1.157 RESID 419 (T): N 117.234 117.234 117.835 -0.601 RESID 419 (T): HA 4.002 4.002 4.434 -0.432 RESID 419 (T): CA 63.842 63.842 62.553 1.289 RESID 419 (T): CB 68.778 68.778 68.828 -0.049 RESID 419 (T): H 8.740 8.740 8.602 0.138 RESID 420 (H): N 118.028 118.028 121.231 -3.203 RESID 420 (H): HA 4.581 4.581 4.816 -0.235 RESID 420 (H): CA 55.612 55.612 55.642 -0.029 RESID 420 (H): CB 29.751 29.751 30.246 -0.495 RESID 420 (H): H 8.059 8.059 7.714 0.345 RESID 421 (C): N 122.824 122.824 120.495 2.329 RESID 421 (C): HA 3.849 3.849 4.256 -0.407 RESID 421 (C): CA 61.733 61.733 59.881 1.852 RESID 421 (C): CB 30.570 30.570 26.779 3.791 RESID 421 (C): H 7.288 7.288 8.467 -1.179 RESID 422 (T): N 119.018 119.018 121.380 -2.362 RESID 422 (T): HA 4.348 4.348 4.391 -0.043 RESID 422 (T): CA 61.292 61.292 60.759 0.533 RESID 422 (T): CB 69.612 69.612 68.352 1.260 RESID 422 (T): H 8.435 8.435 7.985 0.450 RESID 423 (N): N 121.923 121.923 119.743 2.180 RESID 423 (N): HA 4.690 4.690 4.815 -0.125 RESID 423 (N): CA 52.203 52.203 52.382 -0.179 RESID 423 (N): CB 38.747 38.747 40.678 -1.931 RESID 423 (N): H 7.924 7.924 7.901 0.023 RESID 424 (K): N 127.775 127.775 123.048 4.727 RESID 424 (K): HA 3.922 3.922 4.103 -0.181 RESID 424 (K): CA 58.647 58.647 58.072 0.575 RESID 424 (K): CB 32.289 32.289 33.025 -0.736 RESID 424 (K): H 9.094 9.094 8.727 0.367 RESID 425 (R): N 116.206 116.206 115.228 0.978 RESID 425 (R): HA 4.270 4.270 4.533 -0.263 RESID 425 (R): CA 54.832 54.832 54.779 0.053 RESID 425 (R): CB 29.549 29.549 29.104 0.445 RESID 425 (R): H 7.825 7.825 7.729 0.096 RESID 426 (C): N 123.387 123.387 121.636 1.751 RESID 426 (C): HA 3.867 3.867 4.493 -0.626 RESID 426 (C): CA 62.205 62.205 60.538 1.667 RESID 426 (C): CB 30.940 30.940 29.023 1.917 RESID 426 (C): H 7.273 7.273 8.273 -1.000 RESID 427 (K): N 128.443 128.443 128.269 0.174 RESID 427 (K): HA 4.299 4.299 4.282 0.017 RESID 427 (K): CA 57.047 57.047 55.333 1.714 RESID 427 (K): CB 33.275 33.275 31.709 1.566 RESID 427 (K): H 8.525 8.525 8.629 -0.104 RESID 428 (Y): N 123.059 123.059 115.619 7.440 RESID 428 (Y): HA 4.569 4.569 4.533 0.036 RESID 428 (Y): CA 58.470 58.470 56.536 1.934 RESID 428 (Y): CB 39.830 39.830 41.853 -2.023 RESID 428 (Y): H 8.066 8.066 7.524 0.542 RESID 429 (R): N 116.840 116.840 118.656 -1.816 RESID 429 (R): HA 4.429 4.429 4.497 -0.068 RESID 429 (R): CA 58.979 58.979 55.328 3.651 RESID 429 (R): CB 33.073 33.073 31.976 1.097 RESID 429 (R): H 8.275 8.275 8.370 -0.095 RESID 430 (H): N 117.522 117.522 118.948 -1.426 RESID 430 (H): HA 4.553 4.553 4.866 -0.313 RESID 430 (H): CA 56.912 56.912 55.124 1.788 RESID 430 (H): CB 30.715 30.715 33.813 -3.099 RESID 430 (H): H 8.154 8.154 8.773 -0.619 RESID 431 (A): N 126.087 126.087 126.787 -0.700 RESID 431 (A): HA 4.106 4.106 4.559 -0.453 RESID 431 (A): CA 51.833 51.833 51.765 0.068 RESID 431 (A): CB 18.291 18.291 19.447 -1.156 RESID 431 (A): H 8.061 8.061 8.742 -0.681 RESID 432 (R): N 121.538 121.538 123.252 -1.714 RESID 432 (R): HA 4.280 4.280 4.554 -0.274 RESID 432 (R): CA 55.492 55.492 56.231 -0.739 RESID 432 (R): CB 31.353 31.353 30.630 0.723 RESID 432 (R): H 8.630 8.630 8.903 -0.273 RESID 433 (S): N 112.439 112.439 113.659 -1.220 RESID 433 (S): HA 4.463 4.463 4.483 -0.020 RESID 433 (S): CA 56.566 56.566 57.303 -0.737 RESID 433 (S): CB 64.803 64.803 64.311 0.492 RESID 433 (S): H 7.450 7.450 7.715 -0.265 RESID 434 (H): N 121.494 121.494 118.289 3.205 RESID 434 (H): HA 4.279 4.279 4.352 -0.073 RESID 434 (H): CA 56.955 56.955 55.096 1.859 RESID 434 (H): CB 29.834 29.834 28.734 1.100 RESID 434 (H): H 8.132 8.132 8.372 -0.240 RESID 435 (I): N 123.851 123.851 123.444 0.407 RESID 435 (I): HA 3.506 3.506 3.858 -0.352 RESID 435 (I): CA 61.345 61.345 59.228 2.117 RESID 435 (I): CB 37.765 37.765 36.541 1.224 RESID 435 (I): H 7.858 7.858 7.975 -0.117 RESID 436 (M): N 125.294 125.294 124.590 0.704 RESID 436 (M): HA 4.050 4.050 4.666 -0.616 RESID 436 (M): CA 54.733 54.733 56.111 -1.378 RESID 436 (M): CB 31.934 31.934 33.903 -1.969 RESID 436 (M): H 8.317 8.317 8.350 -0.033 RESID 437 (C): N 127.958 127.958 119.295 8.663 RESID 437 (C): HA 3.389 3.389 5.087 -1.698 RESID 437 (C): CA 61.544 61.544 58.216 3.328 RESID 437 (C): CB 31.325 31.325 29.518 1.807 RESID 437 (C): H 9.255 9.255 8.371 0.884 RESID 438 (R): N 131.582 131.582 126.842 4.740 RESID 438 (R): HA 3.887 3.887 4.165 -0.278 RESID 438 (R): CA 59.466 59.466 58.888 0.578 RESID 438 (R): CB 30.251 30.251 30.046 0.205 RESID 438 (R): H 8.645 8.645 9.211 -0.566 RESID 439 (E): N 117.530 117.530 117.957 -0.427 RESID 439 (E): HA 4.284 4.284 4.430 -0.146 RESID 439 (E): CA 57.440 57.440 55.995 1.445 RESID 439 (E): CB 30.295 30.295 29.559 0.736 RESID 439 (E): H 8.302 8.302 8.028 0.274 RESID 440 (G): N 107.589 107.589 108.864 -1.275 RESID 440 (G): CA 47.353 47.353 45.806 1.546 RESID 440 (G): H 7.518 7.518 8.202 -0.684 RESID 441 (A): N 126.673 126.673 125.519 1.154 RESID 441 (A): HA 4.180 4.180 4.294 -0.114 RESID 441 (A): CA 53.717 53.717 53.048 0.669 RESID 441 (A): CB 19.127 19.127 18.385 0.742 RESID 441 (A): H 9.114 9.114 8.584 0.530 RESID 442 (N): N 113.951 113.951 115.476 -1.525 RESID 442 (N): HA 4.655 4.655 4.739 -0.084 RESID 442 (N): CA 52.940 52.940 53.390 -0.450 RESID 442 (N): CB 39.264 39.264 39.327 -0.063 RESID 442 (N): H 8.072 8.072 7.721 0.351 RESID 443 (C): N 122.245 122.245 120.365 1.880 RESID 443 (C): HA 4.070 4.070 4.217 -0.147 RESID 443 (C): CA 60.661 60.661 60.078 0.583 RESID 443 (C): CB 31.037 31.037 27.962 3.075 RESID 443 (C): H 7.237 7.237 7.321 -0.084 RESID 444 (T): N 120.684 120.684 116.833 3.851 RESID 444 (T): HA 4.411 4.411 4.357 0.054 RESID 444 (T): CA 61.110 61.110 61.446 -0.336 RESID 444 (T): CB 68.937 68.937 68.616 0.321 RESID 444 (T): H 9.033 9.033 8.356 0.677 RESID 445 (R): N 123.977 123.977 121.022 2.955 RESID 445 (R): HA 4.329 4.329 4.429 -0.100 RESID 445 (R): CA 56.416 56.416 55.378 1.038 RESID 445 (R): CB 30.604 30.604 32.840 -2.236 RESID 445 (R): H 7.927 7.927 7.480 0.447 RESID 446 (I): N 132.203 132.203 121.400 10.803 RESID 446 (I): HA 3.609 3.609 4.185 -0.576 RESID 446 (I): CA 63.023 63.023 61.937 1.086 RESID 446 (I): CB 38.463 38.463 38.717 -0.254 RESID 446 (I): H 9.010 9.010 8.396 0.614 RESID 447 (D): N 116.309 116.309 119.796 -3.487 RESID 447 (D): HA 4.555 4.555 4.879 -0.324 RESID 447 (D): CA 52.727 52.727 53.346 -0.619 RESID 447 (D): CB 40.177 40.177 39.790 0.387 RESID 447 (D): H 8.191 8.191 8.092 0.099 RESID 448 (C): N 121.173 121.173 119.279 1.894 RESID 448 (C): HA 3.913 3.913 4.447 -0.534 RESID 448 (C): CA 62.082 62.082 58.549 3.533 RESID 448 (C): CB 31.510 31.510 27.983 3.527 RESID 448 (C): H 7.113 7.113 7.912 -0.799 RESID 449 (L): N 128.150 128.150 127.592 0.558 RESID 449 (L): HA 4.657 4.657 4.744 -0.087 RESID 449 (L): CA 55.144 55.144 54.055 1.089 RESID 449 (L): CB 43.004 43.004 41.251 1.753 RESID 449 (L): H 8.451 8.451 8.479 -0.028 RESID 450 (F): N 120.646 120.646 119.536 1.110 RESID 450 (F): HA 4.527 4.527 4.858 -0.331 RESID 450 (F): CA 58.198 58.198 54.617 3.581 RESID 450 (F): CB 39.901 39.901 40.977 -1.077 RESID 450 (F): H 8.390 8.390 7.235 1.155 RESID 451 (G): N 104.118 104.118 108.973 -4.855 RESID 451 (G): CA 47.675 47.675 44.763 2.912 RESID 451 (G): H 8.643 8.643 8.272 0.371 RESID 452 (H): N 119.710 119.710 123.910 -4.200 RESID 452 (H): HA 4.725 4.725 4.836 -0.111 RESID 452 (H): CA 54.408 54.408 52.562 1.846 RESID 452 (H): CB 29.515 29.515 32.116 -2.601 RESID 452 (H): H 6.951 6.951 8.179 -1.228 RESID 453 (P): HA 4.291 4.291 4.417 -0.126 RESID 453 (P): CA 63.872 63.872 63.121 0.751 RESID 453 (P): CB 32.724 32.724 32.750 -0.026 RESID 454 (I): N 122.942 122.942 117.638 5.304 RESID 454 (I): HA 3.787 3.787 4.320 -0.533 RESID 454 (I): CA 61.010 61.010 60.512 0.498 RESID 454 (I): CB 40.204 40.204 42.908 -2.704 RESID 454 (I): H 8.189 8.189 7.911 0.278 RESID 455 (N): N 128.496 128.496 125.322 3.174 RESID 455 (N): HA 4.641 4.641 4.725 -0.084 RESID 455 (N): CA 52.832 52.832 53.944 -1.113 RESID 455 (N): CB 36.969 36.969 38.263 -1.294 RESID 455 (N): H 8.791 8.791 8.711 0.080 RESID 456 (E): N 120.059 120.059 123.840 -3.781 RESID 456 (E): HA 4.318 4.318 4.536 -0.218 RESID 456 (E): CA 55.588 55.588 55.145 0.443 RESID 456 (E): CB 33.826 33.826 33.724 0.102 RESID 456 (E): H 8.177 8.177 8.110 0.067 RESID 457 (D): N 124.404 124.404 123.193 1.211 RESID 457 (D): HA 4.446 4.446 5.171 -0.725 RESID 457 (D): CA 55.594 55.594 53.693 1.901 RESID 457 (D): CB 41.033 41.033 41.256 -0.223 RESID 457 (D): H 8.923 8.923 8.449 0.474 RESID 458 (C): N 125.765 125.765 123.536 2.229 RESID 458 (C): HA 3.360 3.360 4.274 -0.914 RESID 458 (C): CA 61.284 61.284 59.757 1.527 RESID 458 (C): CB 31.125 31.125 28.772 2.353 RESID 458 (C): H 9.113 9.113 8.067 1.046 RESID 459 (R): N 130.790 130.790 123.396 7.394 RESID 459 (R): HA 3.875 3.875 4.160 -0.285 RESID 459 (R): CA 58.610 58.610 57.922 0.688 RESID 459 (R): CB 29.566 29.566 29.743 -0.177 RESID 459 (R): H 8.601 8.601 8.666 -0.065 RESID 460 (F): N 119.175 119.175 118.630 0.545 RESID 460 (F): HA 4.560 4.560 4.409 0.151 RESID 460 (F): CA 58.367 58.367 59.093 -0.726 RESID 460 (F): CB 39.049 39.049 39.953 -0.904 RESID 460 (F): H 8.589 8.589 7.785 0.804 RESID 461 (G): N 107.317 107.317 106.392 0.925 RESID 461 (G): CA 47.253 47.253 45.319 1.935 RESID 461 (G): H 7.386 7.386 8.490 -1.104 RESID 462 (V): N 120.829 120.829 118.082 2.747 RESID 462 (V): HA 3.674 3.674 4.303 -0.629 RESID 462 (V): CA 64.142 64.142 62.795 1.347 RESID 462 (V): CB 32.275 32.275 31.943 0.332 RESID 462 (V): H 8.881 8.881 8.279 0.602 RESID 463 (N): N 114.923 114.923 117.775 -2.852 RESID 463 (N): HA 4.667 4.667 4.704 -0.037 RESID 463 (N): CA 53.316 53.316 53.783 -0.467 RESID 463 (N): CB 39.355 39.355 38.809 0.545 RESID 463 (N): H 7.819 7.819 8.255 -0.436 RESID 464 (C): N 121.670 121.670 120.922 0.748 RESID 464 (C): HA 3.770 3.770 3.845 -0.075 RESID 464 (C): CA 61.725 61.725 59.966 1.759 RESID 464 (C): CB 30.891 30.891 26.563 4.328 RESID 464 (C): H 7.049 7.049 8.146 -1.097 RESID 465 (K): N 131.072 131.072 126.141 4.931 RESID 465 (K): HA 4.312 4.312 4.388 -0.076 RESID 465 (K): CA 55.230 55.230 55.678 -0.448 RESID 465 (K): CB 32.794 32.794 32.152 0.642 RESID 465 (K): H 8.836 8.836 8.278 0.558 RESID 466 (N): N 119.130 119.130 117.193 1.937 RESID 466 (N): HA 4.596 4.596 4.512 0.084 RESID 466 (N): CA 52.210 52.210 51.739 0.471 RESID 466 (N): CB 38.827 38.827 39.713 -0.886 RESID 466 (N): H 7.660 7.660 7.536 0.124 RESID 467 (I): N 125.111 125.111 119.106 6.005 RESID 467 (I): HA 3.539 3.539 4.197 -0.658 RESID 467 (I): CA 64.493 64.493 61.673 2.820 RESID 467 (I): CB 38.068 38.068 37.558 0.510 RESID 467 (I): H 8.475 8.475 7.818 0.657 RESID 468 (Y): N 118.920 118.920 116.104 2.816 RESID 468 (Y): HA 4.538 4.538 4.664 -0.126 RESID 468 (Y): CA 57.003 57.003 55.109 1.894 RESID 468 (Y): CB 37.716 37.716 36.593 1.123 RESID 468 (Y): H 7.462 7.462 7.031 0.431 RESID 469 (C): N 122.658 122.658 121.165 1.493 RESID 469 (C): HA 4.009 4.009 4.577 -0.568 RESID 469 (C): CA 62.039 62.039 58.138 3.901 RESID 469 (C): CB 31.455 31.455 28.234 3.221 RESID 469 (C): H 7.305 7.305 8.233 -0.928 RESID 470 (L): N 130.238 130.238 127.074 3.164 RESID 470 (L): HA 4.353 4.353 4.446 -0.093 RESID 470 (L): CA 55.947 55.947 54.512 1.435 RESID 470 (L): CB 42.125 42.125 41.395 0.730 RESID 470 (L): H 9.002 9.002 8.305 0.697 RESID 471 (F): N 120.946 120.946 117.052 3.894 RESID 471 (F): HA 4.576 4.576 4.573 0.003 RESID 471 (F): CA 59.242 59.242 55.613 3.629 RESID 471 (F): CB 39.865 39.865 40.414 -0.549 RESID 471 (F): H 8.519 8.519 6.999 1.520 RESID 472 (R): N 116.975 116.975 120.716 -3.741 RESID 472 (R): HA 4.331 4.331 4.366 -0.035 RESID 472 (R): CA 56.933 56.933 54.152 2.781 RESID 472 (R): CB 31.822 31.822 31.891 -0.069 RESID 472 (R): H 8.417 8.417 8.922 -0.505 RESID 473 (H): N 118.809 118.809 122.397 -3.588 RESID 473 (H): HA 4.991 4.991 4.856 0.135 RESID 473 (H): CA 55.311 55.311 53.557 1.754 RESID 473 (H): CB 30.613 30.613 30.762 -0.149 RESID 473 (H): H 8.499 8.499 8.399 0.100 RESID 474 (P): HA 4.742 4.742 4.591 0.151 RESID 474 (P): CA 61.250 61.250 61.993 -0.743 RESID 474 (P): CB 30.743 30.743 31.262 -0.519 RESID 475 (P): HA 4.279 4.279 4.388 -0.109 RESID 475 (P): CA 63.941 63.941 63.419 0.522 RESID 475 (P): CB 32.122 32.122 31.487 0.635 RESID 476 (G): N 106.525 106.525 111.921 -5.396 RESID 476 (G): CA 45.142 45.142 44.836 0.306 RESID 476 (G): H 8.359 8.359 8.811 -0.452 RESID 477 (R): N 121.516 121.516 119.285 2.231 RESID 477 (R): HA 4.223 4.223 4.467 -0.244 RESID 477 (R): CA 57.021 57.021 55.549 1.472 RESID 477 (R): CB 31.388 31.388 31.516 -0.128 RESID 477 (R): H 7.255 7.255 7.751 -0.496 RESID 478 (V): N 128.411 128.411 117.849 10.562 RESID 478 (V): HA 4.054 4.054 4.234 -0.180 RESID 478 (V): CA 61.925 61.925 61.876 0.049 RESID 478 (V): CB 33.788 33.788 33.699 0.089 RESID 478 (V): H 8.569 8.569 8.274 0.295 RESID 479 (L): N 127.195 127.195 122.868 4.327 RESID 479 (L): HA 4.462 4.462 4.812 -0.350 RESID 479 (L): CA 52.474 52.474 52.509 -0.035 RESID 479 (L): CB 42.068 42.068 44.529 -2.461 RESID 479 (L): H 8.338 8.338 8.334 0.004 RESID 480 (P): HA 4.251 4.251 4.464 -0.213 RESID 480 (P): CA 63.072 63.072 62.827 0.245 RESID 480 (P): CB 32.313 32.313 32.079 0.234 RESID 481 (E): N 120.828 120.828 122.229 -1.401 RESID 481 (E): HA 4.089 4.089 4.479 -0.390 RESID 481 (E): CA 56.521 56.521 55.767 0.754 RESID 481 (E): CB 31.032 31.032 31.276 -0.244 RESID 481 (E): H 8.328 8.328 8.443 -0.115 RESID 482 (K): N 123.778 123.778 123.437 0.341 RESID 482 (K): HA 4.166 4.166 4.564 -0.398 RESID 482 (K): CA 56.581 56.581 56.494 0.087 RESID 482 (K): CB 33.279 33.279 33.157 0.121 RESID 482 (K): H 8.332 8.332 8.597 -0.265 N HA C CA CB H RESID 406 (L): -3.322 -0.270 ----- 1.558 0.658 0.716 RESID 407 (G): -0.165 ----- ----- 0.761 ----- 0.302 RESID 408 (S): -1.780 -0.292 ----- 0.329 -0.188 -0.204 RESID 409 (E): 6.083 -0.405 ----- 0.505 0.174 0.678 RESID 410 (K): -2.119 -0.156 ----- 0.246 0.719 -0.348 RESID 411 (S): -0.408 0.033 ----- -0.513 0.483 0.506 RESID 412 (L): -2.812 -0.297 ----- -0.190 0.319 -0.229 RESID 413 (E): 3.889 -0.321 ----- -0.182 -0.400 0.300 RESID 414 (Q): 5.529 -0.866 ----- 0.787 -1.113 -0.014 RESID 415 (C): 4.032 -0.595 ----- 0.377 1.585 0.878 RESID 416 (K): 6.648 -0.925 ----- 2.027 -0.184 -0.213 RESID 417 (F): 0.083 0.047 ----- -0.385 -1.096 0.743 RESID 418 (G): -0.213 ----- ----- 1.423 ----- -1.157 RESID 419 (T): -0.601 -0.432 ----- 1.289 -0.049 0.138 RESID 420 (H): -3.203 -0.235 ----- -0.029 -0.495 0.345 RESID 421 (C): 2.329 -0.407 ----- 1.852 3.791 -1.179 RESID 422 (T): -2.362 -0.043 ----- 0.533 1.260 0.450 RESID 423 (N): 2.180 -0.125 ----- -0.179 -1.931 0.023 RESID 424 (K): 4.727 -0.181 ----- 0.575 -0.736 0.367 RESID 425 (R): 0.978 -0.263 ----- 0.053 0.445 0.096 RESID 426 (C): 1.751 -0.626 ----- 1.667 1.917 -1.000 RESID 427 (K): 0.174 0.017 ----- 1.714 1.566 -0.104 RESID 428 (Y): 7.440 0.036 ----- 1.934 -2.023 0.542 RESID 429 (R): -1.816 -0.068 ----- 3.651 1.097 -0.095 RESID 430 (H): -1.426 -0.313 ----- 1.788 -3.099 -0.619 RESID 431 (A): -0.700 -0.453 ----- 0.068 -1.156 -0.681 RESID 432 (R): -1.714 -0.274 ----- -0.739 0.723 -0.273 RESID 433 (S): -1.220 -0.020 ----- -0.737 0.492 -0.265 RESID 434 (H): 3.205 -0.073 ----- 1.859 1.100 -0.240 RESID 435 (I): 0.407 -0.352 ----- 2.117 1.224 -0.117 RESID 436 (M): 0.704 -0.616 ----- -1.378 -1.969 -0.033 RESID 437 (C): 8.663 -1.698 ----- 3.328 1.807 0.884 RESID 438 (R): 4.740 -0.278 ----- 0.578 0.205 -0.566 RESID 439 (E): -0.427 -0.146 ----- 1.445 0.736 0.274 RESID 440 (G): -1.275 ----- ----- 1.546 ----- -0.684 RESID 441 (A): 1.154 -0.114 ----- 0.669 0.742 0.530 RESID 442 (N): -1.525 -0.084 ----- -0.450 -0.063 0.351 RESID 443 (C): 1.880 -0.147 ----- 0.583 3.075 -0.084 RESID 444 (T): 3.851 0.054 ----- -0.336 0.321 0.677 RESID 445 (R): 2.955 -0.100 ----- 1.038 -2.236 0.447 RESID 446 (I): 10.803 -0.576 ----- 1.086 -0.254 0.614 RESID 447 (D): -3.487 -0.324 ----- -0.619 0.387 0.099 RESID 448 (C): 1.894 -0.534 ----- 3.533 3.527 -0.799 RESID 449 (L): 0.558 -0.087 ----- 1.089 1.753 -0.028 RESID 450 (F): 1.110 -0.331 ----- 3.581 -1.077 1.155 RESID 451 (G): -4.855 ----- ----- 2.912 ----- 0.371 RESID 452 (H): -4.200 -0.111 ----- 1.846 -2.601 -1.228 RESID 453 (P): ----- -0.126 ----- 0.751 -0.026 ----- RESID 454 (I): 5.304 -0.533 ----- 0.498 -2.704 0.278 RESID 455 (N): 3.174 -0.084 ----- -1.113 -1.294 0.080 RESID 456 (E): -3.781 -0.218 ----- 0.443 0.102 0.067 RESID 457 (D): 1.211 -0.725 ----- 1.901 -0.223 0.474 RESID 458 (C): 2.229 -0.914 ----- 1.527 2.353 1.046 RESID 459 (R): 7.394 -0.285 ----- 0.688 -0.177 -0.065 RESID 460 (F): 0.545 0.151 ----- -0.726 -0.904 0.804 RESID 461 (G): 0.925 ----- ----- 1.935 ----- -1.104 RESID 462 (V): 2.747 -0.629 ----- 1.347 0.332 0.602 RESID 463 (N): -2.852 -0.037 ----- -0.467 0.545 -0.436 RESID 464 (C): 0.748 -0.075 ----- 1.759 4.328 -1.097 RESID 465 (K): 4.931 -0.076 ----- -0.448 0.642 0.558 RESID 466 (N): 1.937 0.084 ----- 0.471 -0.886 0.124 RESID 467 (I): 6.005 -0.658 ----- 2.820 0.510 0.657 RESID 468 (Y): 2.816 -0.126 ----- 1.894 1.123 0.431 RESID 469 (C): 1.493 -0.568 ----- 3.901 3.221 -0.928 RESID 470 (L): 3.164 -0.093 ----- 1.435 0.730 0.697 RESID 471 (F): 3.894 0.003 ----- 3.629 -0.549 1.520 RESID 472 (R): -3.741 -0.035 ----- 2.781 -0.069 -0.505 RESID 473 (H): -3.588 0.135 ----- 1.754 -0.149 0.100 RESID 474 (P): ----- 0.151 ----- -0.743 -0.519 ----- RESID 475 (P): ----- -0.109 ----- 0.522 0.635 ----- RESID 476 (G): -5.396 ----- ----- 0.306 ----- -0.452 RESID 477 (R): 2.231 -0.244 ----- 1.472 -0.128 -0.496 RESID 478 (V): 10.562 -0.180 ----- 0.049 0.089 0.295 RESID 479 (L): 4.327 -0.350 ----- -0.035 -2.461 0.004 RESID 480 (P): ----- -0.213 ----- 0.245 0.234 ----- RESID 481 (E): -1.401 -0.390 ----- 0.754 -0.244 -0.115 RESID 482 (K): 0.341 -0.398 ----- 0.087 0.121 -0.265 DATA CS_STAT_INFO N RMS: 3.753 ppm Count: 73 Average Difference: -1.279 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 84 Average Difference: 0.219 +/- 0.326 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: 1.548 ppm Count: 78 Average Difference: -0.957 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 72 Average Difference: -0.216 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 73 Average Difference: -0.049 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.514 -0.158 RESID 405 (P): CA 63.329 63.329 62.648 0.681 RESID 405 (P): CB 32.603 32.603 31.673 0.930 RESID 406 (L): N 122.497 122.497 122.643 -0.146 RESID 406 (L): HA 4.231 4.231 3.949 0.282 RESID 406 (L): CA 55.838 55.838 55.166 0.672 RESID 406 (L): CB 42.529 42.529 40.591 1.938 RESID 406 (L): H 8.571 8.571 8.563 0.008 RESID 407 (G): N 110.132 110.132 104.466 5.666 RESID 407 (G): CA 45.746 45.746 44.653 1.093 RESID 407 (G): H 8.504 8.504 7.657 0.847 RESID 408 (S): N 114.820 114.820 119.350 -4.530 RESID 408 (S): HA 4.321 4.321 4.626 -0.305 RESID 408 (S): CA 58.629 58.629 58.214 0.415 RESID 408 (S): CB 64.171 64.171 64.203 -0.032 RESID 408 (S): H 8.087 8.087 8.580 -0.493 RESID 409 (E): N 122.539 122.539 122.272 0.267 RESID 409 (E): HA 4.137 4.137 4.496 -0.359 RESID 409 (E): CA 57.076 57.076 56.545 0.531 RESID 409 (E): CB 30.420 30.420 30.515 -0.095 RESID 409 (E): H 8.483 8.483 8.290 0.193 RESID 410 (K): N 120.141 120.141 122.017 -1.876 RESID 410 (K): HA 4.332 4.332 4.489 -0.157 RESID 410 (K): CA 56.279 56.279 55.980 0.299 RESID 410 (K): CB 33.875 33.875 32.682 1.193 RESID 410 (K): H 7.997 7.997 8.245 -0.248 RESID 411 (S): N 114.672 114.672 115.359 -0.687 RESID 411 (S): HA 4.542 4.542 4.511 0.031 RESID 411 (S): CA 56.092 56.092 56.808 -0.716 RESID 411 (S): CB 65.009 65.009 63.896 1.113 RESID 411 (S): H 8.214 8.214 7.800 0.414 RESID 412 (L): N 122.535 122.535 127.304 -4.769 RESID 412 (L): HA 3.938 3.938 4.041 -0.103 RESID 412 (L): CA 55.495 55.495 55.959 -0.464 RESID 412 (L): CB 42.864 42.864 42.247 0.617 RESID 412 (L): H 8.487 8.487 8.811 -0.324 RESID 413 (E): N 121.582 121.582 116.736 4.846 RESID 413 (E): HA 3.804 3.804 3.995 -0.191 RESID 413 (E): CA 57.749 57.749 57.763 -0.014 RESID 413 (E): CB 29.807 29.807 30.510 -0.703 RESID 413 (E): H 8.483 8.483 7.820 0.663 RESID 414 (Q): N 124.052 124.052 117.815 6.237 RESID 414 (Q): HA 3.768 3.768 4.634 -0.866 RESID 414 (Q): CA 55.415 55.415 54.858 0.557 RESID 414 (Q): CB 29.918 29.918 31.727 -1.810 RESID 414 (Q): H 8.475 8.475 8.348 0.127 RESID 415 (C): N 129.067 129.067 123.841 5.226 RESID 415 (C): HA 3.668 3.668 4.177 -0.509 RESID 415 (C): CA 61.173 61.173 60.735 0.438 RESID 415 (C): CB 30.342 30.342 28.419 1.923 RESID 415 (C): H 9.290 9.290 8.353 0.937 RESID 416 (K): N 129.282 129.282 121.063 8.219 RESID 416 (K): HA 3.814 3.814 4.669 -0.855 RESID 416 (K): CA 58.772 58.772 56.984 1.788 RESID 416 (K): CB 32.186 32.186 31.984 0.202 RESID 416 (K): H 8.623 8.623 8.783 -0.160 RESID 417 (F): N 119.338 119.338 118.437 0.901 RESID 417 (F): HA 4.613 4.613 4.589 0.024 RESID 417 (F): CA 58.971 58.971 58.372 0.599 RESID 417 (F): CB 39.352 39.352 40.408 -1.056 RESID 417 (F): H 8.603 8.603 7.639 0.964 RESID 418 (G): N 107.206 107.206 109.374 -2.168 RESID 418 (G): CA 47.937 47.937 46.377 1.560 RESID 418 (G): H 7.472 7.472 8.472 -1.000 RESID 419 (T): N 117.234 117.234 116.485 0.749 RESID 419 (T): HA 4.002 4.002 4.533 -0.531 RESID 419 (T): CA 63.842 63.842 61.640 2.202 RESID 419 (T): CB 68.778 68.778 68.465 0.313 RESID 419 (T): H 8.740 8.740 8.428 0.312 RESID 420 (H): N 118.028 118.028 120.857 -2.829 RESID 420 (H): HA 4.581 4.581 4.536 0.045 RESID 420 (H): CA 55.612 55.612 56.615 -1.003 RESID 420 (H): CB 29.751 29.751 30.688 -0.937 RESID 420 (H): H 8.059 8.059 7.941 0.118 RESID 421 (C): N 122.824 122.824 120.733 2.091 RESID 421 (C): HA 3.849 3.849 4.568 -0.719 RESID 421 (C): CA 61.733 61.733 58.786 2.947 RESID 421 (C): CB 30.570 30.570 26.531 4.039 RESID 421 (C): H 7.288 7.288 8.517 -1.229 RESID 422 (T): N 119.018 119.018 121.662 -2.644 RESID 422 (T): HA 4.348 4.348 4.436 -0.088 RESID 422 (T): CA 61.292 61.292 61.225 0.067 RESID 422 (T): CB 69.612 69.612 68.336 1.276 RESID 422 (T): H 8.435 8.435 8.252 0.183 RESID 423 (N): N 121.923 121.923 120.213 1.710 RESID 423 (N): HA 4.690 4.690 4.840 -0.150 RESID 423 (N): CA 52.203 52.203 52.443 -0.240 RESID 423 (N): CB 38.747 38.747 40.813 -2.066 RESID 423 (N): H 7.924 7.924 7.938 -0.014 RESID 424 (K): N 127.775 127.775 122.661 5.114 RESID 424 (K): HA 3.922 3.922 4.131 -0.209 RESID 424 (K): CA 58.647 58.647 57.350 1.297 RESID 424 (K): CB 32.289 32.289 32.980 -0.690 RESID 424 (K): H 9.094 9.094 8.713 0.381 RESID 425 (R): N 116.206 116.206 115.378 0.828 RESID 425 (R): HA 4.270 4.270 4.517 -0.247 RESID 425 (R): CA 54.832 54.832 54.777 0.055 RESID 425 (R): CB 29.549 29.549 29.023 0.526 RESID 425 (R): H 7.825 7.825 7.818 0.007 RESID 426 (C): N 123.387 123.387 121.473 1.914 RESID 426 (C): HA 3.867 3.867 4.515 -0.648 RESID 426 (C): CA 62.205 62.205 60.556 1.649 RESID 426 (C): CB 30.940 30.940 28.957 1.983 RESID 426 (C): H 7.273 7.273 8.310 -1.037 RESID 427 (K): N 128.443 128.443 127.565 0.878 RESID 427 (K): HA 4.299 4.299 4.259 0.040 RESID 427 (K): CA 57.047 57.047 55.757 1.290 RESID 427 (K): CB 33.275 33.275 31.258 2.017 RESID 427 (K): H 8.525 8.525 8.498 0.027 RESID 428 (Y): N 123.059 123.059 115.092 7.967 RESID 428 (Y): HA 4.569 4.569 4.681 -0.112 RESID 428 (Y): CA 58.470 58.470 56.528 1.942 RESID 428 (Y): CB 39.830 39.830 41.851 -2.021 RESID 428 (Y): H 8.066 8.066 7.462 0.604 RESID 429 (R): N 116.840 116.840 117.672 -0.832 RESID 429 (R): HA 4.429 4.429 4.524 -0.095 RESID 429 (R): CA 58.979 58.979 55.069 3.910 RESID 429 (R): CB 33.073 33.073 32.011 1.062 RESID 429 (R): H 8.275 8.275 8.264 0.011 RESID 430 (H): N 117.522 117.522 118.504 -0.982 RESID 430 (H): HA 4.553 4.553 4.892 -0.339 RESID 430 (H): CA 56.912 56.912 55.238 1.674 RESID 430 (H): CB 30.715 30.715 33.761 -3.046 RESID 430 (H): H 8.154 8.154 8.755 -0.601 RESID 431 (A): N 126.087 126.087 126.670 -0.583 RESID 431 (A): HA 4.106 4.106 4.597 -0.491 RESID 431 (A): CA 51.833 51.833 51.780 0.053 RESID 431 (A): CB 18.291 18.291 19.659 -1.368 RESID 431 (A): H 8.061 8.061 8.767 -0.706 RESID 432 (R): N 121.538 121.538 123.433 -1.895 RESID 432 (R): HA 4.280 4.280 4.566 -0.286 RESID 432 (R): CA 55.492 55.492 56.323 -0.831 RESID 432 (R): CB 31.353 31.353 30.497 0.856 RESID 432 (R): H 8.630 8.630 8.860 -0.230 RESID 433 (S): N 112.439 112.439 114.072 -1.633 RESID 433 (S): HA 4.463 4.463 4.425 0.038 RESID 433 (S): CA 56.566 56.566 57.337 -0.771 RESID 433 (S): CB 64.803 64.803 64.289 0.514 RESID 433 (S): H 7.450 7.450 7.762 -0.312 RESID 434 (H): N 121.494 121.494 118.104 3.390 RESID 434 (H): HA 4.279 4.279 4.396 -0.117 RESID 434 (H): CA 56.955 56.955 55.193 1.762 RESID 434 (H): CB 29.834 29.834 28.820 1.014 RESID 434 (H): H 8.132 8.132 8.343 -0.211 RESID 435 (I): N 123.851 123.851 123.484 0.367 RESID 435 (I): HA 3.506 3.506 3.853 -0.347 RESID 435 (I): CA 61.345 61.345 59.160 2.185 RESID 435 (I): CB 37.765 37.765 36.287 1.478 RESID 435 (I): H 7.858 7.858 7.962 -0.104 RESID 436 (M): N 125.294 125.294 124.629 0.665 RESID 436 (M): HA 4.050 4.050 4.651 -0.601 RESID 436 (M): CA 54.733 54.733 56.237 -1.504 RESID 436 (M): CB 31.934 31.934 33.801 -1.867 RESID 436 (M): H 8.317 8.317 8.354 -0.037 RESID 437 (C): N 127.958 127.958 119.154 8.804 RESID 437 (C): HA 3.389 3.389 5.095 -1.706 RESID 437 (C): CA 61.544 61.544 58.233 3.311 RESID 437 (C): CB 31.325 31.325 29.828 1.497 RESID 437 (C): H 9.255 9.255 8.378 0.877 RESID 438 (R): N 131.582 131.582 126.507 5.075 RESID 438 (R): HA 3.887 3.887 4.184 -0.297 RESID 438 (R): CA 59.466 59.466 58.880 0.586 RESID 438 (R): CB 30.251 30.251 30.082 0.169 RESID 438 (R): H 8.645 8.645 9.190 -0.545 RESID 439 (E): N 117.530 117.530 117.817 -0.287 RESID 439 (E): HA 4.284 4.284 4.347 -0.063 RESID 439 (E): CA 57.440 57.440 56.169 1.271 RESID 439 (E): CB 30.295 30.295 29.679 0.616 RESID 439 (E): H 8.302 8.302 8.106 0.196 RESID 440 (G): N 107.589 107.589 108.676 -1.087 RESID 440 (G): CA 47.353 47.353 45.703 1.650 RESID 440 (G): H 7.518 7.518 8.042 -0.524 RESID 441 (A): N 126.673 126.673 125.557 1.116 RESID 441 (A): HA 4.180 4.180 4.188 -0.008 RESID 441 (A): CA 53.717 53.717 53.090 0.627 RESID 441 (A): CB 19.127 19.127 18.387 0.740 RESID 441 (A): H 9.114 9.114 8.507 0.607 RESID 442 (N): N 113.951 113.951 116.451 -2.500 RESID 442 (N): HA 4.655 4.655 4.745 -0.090 RESID 442 (N): CA 52.940 52.940 53.022 -0.082 RESID 442 (N): CB 39.264 39.264 39.814 -0.550 RESID 442 (N): H 8.072 8.072 7.715 0.357 RESID 443 (C): N 122.245 122.245 119.792 2.453 RESID 443 (C): HA 4.070 4.070 4.250 -0.180 RESID 443 (C): CA 60.661 60.661 59.996 0.665 RESID 443 (C): CB 31.037 31.037 28.134 2.903 RESID 443 (C): H 7.237 7.237 7.249 -0.012 RESID 444 (T): N 120.684 120.684 118.852 1.832 RESID 444 (T): HA 4.411 4.411 4.356 0.055 RESID 444 (T): CA 61.110 61.110 61.693 -0.583 RESID 444 (T): CB 68.937 68.937 68.579 0.358 RESID 444 (T): H 9.033 9.033 8.453 0.580 RESID 445 (R): N 123.977 123.977 121.418 2.559 RESID 445 (R): HA 4.329 4.329 4.461 -0.132 RESID 445 (R): CA 56.416 56.416 55.380 1.036 RESID 445 (R): CB 30.604 30.604 32.710 -2.106 RESID 445 (R): H 7.927 7.927 7.555 0.372 RESID 446 (I): N 132.203 132.203 123.767 8.436 RESID 446 (I): HA 3.609 3.609 4.139 -0.530 RESID 446 (I): CA 63.023 63.023 62.282 0.741 RESID 446 (I): CB 38.463 38.463 38.682 -0.219 RESID 446 (I): H 9.010 9.010 8.631 0.379 RESID 447 (D): N 116.309 116.309 119.424 -3.115 RESID 447 (D): HA 4.555 4.555 4.629 -0.074 RESID 447 (D): CA 52.727 52.727 53.441 -0.714 RESID 447 (D): CB 40.177 40.177 40.336 -0.159 RESID 447 (D): H 8.191 8.191 8.094 0.097 RESID 448 (C): N 121.173 121.173 119.668 1.505 RESID 448 (C): HA 3.913 3.913 4.413 -0.500 RESID 448 (C): CA 62.082 62.082 58.785 3.297 RESID 448 (C): CB 31.510 31.510 27.474 4.036 RESID 448 (C): H 7.113 7.113 7.912 -0.799 RESID 449 (L): N 128.150 128.150 128.053 0.097 RESID 449 (L): HA 4.657 4.657 4.753 -0.096 RESID 449 (L): CA 55.144 55.144 53.979 1.165 RESID 449 (L): CB 43.004 43.004 41.248 1.756 RESID 449 (L): H 8.451 8.451 8.524 -0.073 RESID 450 (F): N 120.646 120.646 119.849 0.797 RESID 450 (F): HA 4.527 4.527 4.844 -0.317 RESID 450 (F): CA 58.198 58.198 54.688 3.510 RESID 450 (F): CB 39.901 39.901 40.907 -1.006 RESID 450 (F): H 8.390 8.390 7.227 1.163 RESID 451 (G): N 104.118 104.118 109.006 -4.888 RESID 451 (G): CA 47.675 47.675 44.928 2.747 RESID 451 (G): H 8.643 8.643 8.295 0.348 RESID 452 (H): N 119.710 119.710 125.290 -5.580 RESID 452 (H): HA 4.725 4.725 4.791 -0.066 RESID 452 (H): CA 54.408 54.408 52.645 1.763 RESID 452 (H): CB 29.515 29.515 31.742 -2.227 RESID 452 (H): H 6.951 6.951 8.064 -1.113 RESID 453 (P): HA 4.291 4.291 4.398 -0.107 RESID 453 (P): CA 63.872 63.872 62.915 0.957 RESID 453 (P): CB 32.724 32.724 32.703 0.021 RESID 454 (I): N 122.942 122.942 117.656 5.286 RESID 454 (I): HA 3.787 3.787 4.135 -0.348 RESID 454 (I): CA 61.010 61.010 60.232 0.778 RESID 454 (I): CB 40.204 40.204 42.722 -2.518 RESID 454 (I): H 8.189 8.189 7.837 0.352 RESID 455 (N): N 128.496 128.496 123.244 5.252 RESID 455 (N): HA 4.641 4.641 4.618 0.023 RESID 455 (N): CA 52.832 52.832 53.587 -0.755 RESID 455 (N): CB 36.969 36.969 38.010 -1.041 RESID 455 (N): H 8.791 8.791 8.484 0.307 RESID 456 (E): N 120.059 120.059 122.878 -2.819 RESID 456 (E): HA 4.318 4.318 4.258 0.060 RESID 456 (E): CA 55.588 55.588 55.033 0.555 RESID 456 (E): CB 33.826 33.826 33.334 0.492 RESID 456 (E): H 8.177 8.177 7.673 0.504 RESID 457 (D): N 124.404 124.404 122.409 1.995 RESID 457 (D): HA 4.446 4.446 5.213 -0.767 RESID 457 (D): CA 55.594 55.594 52.916 2.678 RESID 457 (D): CB 41.033 41.033 41.303 -0.270 RESID 457 (D): H 8.923 8.923 8.424 0.499 RESID 458 (C): N 125.765 125.765 125.283 0.482 RESID 458 (C): HA 3.360 3.360 4.456 -1.096 RESID 458 (C): CA 61.284 61.284 60.198 1.086 RESID 458 (C): CB 31.125 31.125 28.967 2.158 RESID 458 (C): H 9.113 9.113 8.114 0.999 RESID 459 (R): N 130.790 130.790 123.293 7.497 RESID 459 (R): HA 3.875 3.875 4.301 -0.426 RESID 459 (R): CA 58.610 58.610 58.248 0.362 RESID 459 (R): CB 29.566 29.566 30.154 -0.588 RESID 459 (R): H 8.601 8.601 8.716 -0.115 RESID 460 (F): N 119.175 119.175 117.442 1.733 RESID 460 (F): HA 4.560 4.560 4.432 0.128 RESID 460 (F): CA 58.367 58.367 58.659 -0.292 RESID 460 (F): CB 39.049 39.049 39.621 -0.572 RESID 460 (F): H 8.589 8.589 8.128 0.461 RESID 461 (G): N 107.317 107.317 106.580 0.737 RESID 461 (G): CA 47.253 47.253 45.281 1.972 RESID 461 (G): H 7.386 7.386 8.532 -1.146 RESID 462 (V): N 120.829 120.829 117.881 2.948 RESID 462 (V): HA 3.674 3.674 4.346 -0.672 RESID 462 (V): CA 64.142 64.142 62.696 1.446 RESID 462 (V): CB 32.275 32.275 32.090 0.185 RESID 462 (V): H 8.881 8.881 8.291 0.590 RESID 463 (N): N 114.923 114.923 117.980 -3.057 RESID 463 (N): HA 4.667 4.667 4.781 -0.114 RESID 463 (N): CA 53.316 53.316 53.789 -0.473 RESID 463 (N): CB 39.355 39.355 38.749 0.606 RESID 463 (N): H 7.819 7.819 8.348 -0.529 RESID 464 (C): N 121.670 121.670 121.024 0.646 RESID 464 (C): HA 3.770 3.770 3.895 -0.125 RESID 464 (C): CA 61.725 61.725 60.279 1.446 RESID 464 (C): CB 30.891 30.891 26.502 4.389 RESID 464 (C): H 7.049 7.049 8.201 -1.152 RESID 465 (K): N 131.072 131.072 126.325 4.747 RESID 465 (K): HA 4.312 4.312 4.440 -0.128 RESID 465 (K): CA 55.230 55.230 55.784 -0.554 RESID 465 (K): CB 32.794 32.794 32.408 0.386 RESID 465 (K): H 8.836 8.836 8.307 0.529 RESID 466 (N): N 119.130 119.130 117.382 1.748 RESID 466 (N): HA 4.596 4.596 4.522 0.074 RESID 466 (N): CA 52.210 52.210 52.373 -0.163 RESID 466 (N): CB 38.827 38.827 39.813 -0.986 RESID 466 (N): H 7.660 7.660 7.625 0.035 RESID 467 (I): N 125.111 125.111 117.728 7.383 RESID 467 (I): HA 3.539 3.539 4.154 -0.615 RESID 467 (I): CA 64.493 64.493 61.115 3.378 RESID 467 (I): CB 38.068 38.068 39.102 -1.034 RESID 467 (I): H 8.475 8.475 7.528 0.947 RESID 468 (Y): N 118.920 118.920 117.775 1.145 RESID 468 (Y): HA 4.538 4.538 4.826 -0.288 RESID 468 (Y): CA 57.003 57.003 55.043 1.960 RESID 468 (Y): CB 37.716 37.716 36.739 0.977 RESID 468 (Y): H 7.462 7.462 7.124 0.338 RESID 469 (C): N 122.658 122.658 121.619 1.039 RESID 469 (C): HA 4.009 4.009 4.666 -0.657 RESID 469 (C): CA 62.039 62.039 58.427 3.612 RESID 469 (C): CB 31.455 31.455 28.041 3.414 RESID 469 (C): H 7.305 7.305 8.305 -1.000 RESID 470 (L): N 130.238 130.238 126.867 3.371 RESID 470 (L): HA 4.353 4.353 4.553 -0.200 RESID 470 (L): CA 55.947 55.947 54.341 1.606 RESID 470 (L): CB 42.125 42.125 41.841 0.284 RESID 470 (L): H 9.002 9.002 8.859 0.143 RESID 471 (F): N 120.946 120.946 118.497 2.449 RESID 471 (F): HA 4.576 4.576 4.506 0.070 RESID 471 (F): CA 59.242 59.242 56.856 2.386 RESID 471 (F): CB 39.865 39.865 41.201 -1.336 RESID 471 (F): H 8.519 8.519 7.460 1.059 RESID 472 (R): N 116.975 116.975 121.166 -4.191 RESID 472 (R): HA 4.331 4.331 4.295 0.036 RESID 472 (R): CA 56.933 56.933 54.886 2.047 RESID 472 (R): CB 31.822 31.822 31.797 0.026 RESID 472 (R): H 8.417 8.417 8.600 -0.183 RESID 473 (H): N 118.809 118.809 122.622 -3.813 RESID 473 (H): HA 4.991 4.991 5.033 -0.042 RESID 473 (H): CA 55.311 55.311 53.427 1.884 RESID 473 (H): CB 30.613 30.613 30.637 -0.024 RESID 473 (H): H 8.499 8.499 8.413 0.086 RESID 474 (P): HA 4.742 4.742 4.495 0.247 RESID 474 (P): CA 61.250 61.250 61.960 -0.710 RESID 474 (P): CB 30.743 30.743 31.060 -0.317 RESID 475 (P): HA 4.279 4.279 4.390 -0.111 RESID 475 (P): CA 63.941 63.941 63.384 0.557 RESID 475 (P): CB 32.122 32.122 31.379 0.743 RESID 476 (G): N 106.525 106.525 112.294 -5.769 RESID 476 (G): CA 45.142 45.142 44.855 0.286 RESID 476 (G): H 8.359 8.359 8.803 -0.444 RESID 477 (R): N 121.516 121.516 119.697 1.819 RESID 477 (R): HA 4.223 4.223 4.475 -0.252 RESID 477 (R): CA 57.021 57.021 55.625 1.396 RESID 477 (R): CB 31.388 31.388 31.781 -0.393 RESID 477 (R): H 7.255 7.255 7.768 -0.513 RESID 478 (V): N 128.411 128.411 117.857 10.554 RESID 478 (V): HA 4.054 4.054 4.236 -0.182 RESID 478 (V): CA 61.925 61.925 61.521 0.404 RESID 478 (V): CB 33.788 33.788 32.883 0.905 RESID 478 (V): H 8.569 8.569 8.324 0.245 RESID 479 (L): N 127.195 127.195 121.515 5.680 RESID 479 (L): HA 4.462 4.462 4.809 -0.347 RESID 479 (L): CA 52.474 52.474 52.495 -0.021 RESID 479 (L): CB 42.068 42.068 45.030 -2.962 RESID 479 (L): H 8.338 8.338 8.386 -0.048 RESID 480 (P): HA 4.251 4.251 4.409 -0.158 RESID 480 (P): CA 63.072 63.072 63.104 -0.032 RESID 480 (P): CB 32.313 32.313 31.819 0.494 RESID 481 (E): N 120.828 120.828 121.672 -0.844 RESID 481 (E): HA 4.089 4.089 4.035 0.054 RESID 481 (E): CA 56.521 56.521 57.421 -0.900 RESID 481 (E): CB 31.032 31.032 29.511 1.521 RESID 481 (E): H 8.328 8.328 8.532 -0.204 RESID 482 (K): N 123.778 123.778 122.887 0.891 RESID 482 (K): HA 4.166 4.166 4.424 -0.258 RESID 482 (K): CA 56.581 56.581 55.273 1.308 RESID 482 (K): CB 33.279 33.279 34.054 -0.775 RESID 482 (K): H 8.332 8.332 8.376 -0.044 N HA C CA CB H RESID 406 (L): -0.146 0.282 ----- 0.672 1.938 0.008 RESID 407 (G): 5.666 ----- ----- 1.093 ----- 0.847 RESID 408 (S): -4.530 -0.305 ----- 0.415 -0.032 -0.493 RESID 409 (E): 0.267 -0.359 ----- 0.531 -0.095 0.193 RESID 410 (K): -1.876 -0.157 ----- 0.299 1.193 -0.248 RESID 411 (S): -0.687 0.031 ----- -0.716 1.113 0.414 RESID 412 (L): -4.769 -0.103 ----- -0.464 0.617 -0.324 RESID 413 (E): 4.846 -0.191 ----- -0.014 -0.703 0.663 RESID 414 (Q): 6.237 -0.866 ----- 0.557 -1.810 0.127 RESID 415 (C): 5.226 -0.509 ----- 0.438 1.923 0.937 RESID 416 (K): 8.219 -0.855 ----- 1.788 0.202 -0.160 RESID 417 (F): 0.901 0.024 ----- 0.599 -1.056 0.964 RESID 418 (G): -2.168 ----- ----- 1.560 ----- -1.000 RESID 419 (T): 0.749 -0.531 ----- 2.202 0.313 0.312 RESID 420 (H): -2.829 0.045 ----- -1.003 -0.937 0.118 RESID 421 (C): 2.091 -0.719 ----- 2.947 4.039 -1.229 RESID 422 (T): -2.644 -0.088 ----- 0.067 1.276 0.183 RESID 423 (N): 1.710 -0.150 ----- -0.240 -2.066 -0.014 RESID 424 (K): 5.114 -0.209 ----- 1.297 -0.690 0.381 RESID 425 (R): 0.828 -0.247 ----- 0.055 0.526 0.007 RESID 426 (C): 1.914 -0.648 ----- 1.649 1.983 -1.037 RESID 427 (K): 0.878 0.040 ----- 1.290 2.017 0.027 RESID 428 (Y): 7.967 -0.112 ----- 1.942 -2.021 0.604 RESID 429 (R): -0.832 -0.095 ----- 3.910 1.062 0.011 RESID 430 (H): -0.982 -0.339 ----- 1.674 -3.046 -0.601 RESID 431 (A): -0.583 -0.491 ----- 0.053 -1.368 -0.706 RESID 432 (R): -1.895 -0.286 ----- -0.831 0.856 -0.230 RESID 433 (S): -1.633 0.038 ----- -0.771 0.514 -0.312 RESID 434 (H): 3.390 -0.117 ----- 1.762 1.014 -0.211 RESID 435 (I): 0.367 -0.347 ----- 2.185 1.478 -0.104 RESID 436 (M): 0.665 -0.601 ----- -1.504 -1.867 -0.037 RESID 437 (C): 8.804 -1.706 ----- 3.311 1.497 0.877 RESID 438 (R): 5.075 -0.297 ----- 0.586 0.169 -0.545 RESID 439 (E): -0.287 -0.063 ----- 1.271 0.616 0.196 RESID 440 (G): -1.087 ----- ----- 1.650 ----- -0.524 RESID 441 (A): 1.116 -0.008 ----- 0.627 0.740 0.607 RESID 442 (N): -2.500 -0.090 ----- -0.082 -0.550 0.357 RESID 443 (C): 2.453 -0.180 ----- 0.665 2.903 -0.012 RESID 444 (T): 1.832 0.055 ----- -0.583 0.358 0.580 RESID 445 (R): 2.559 -0.132 ----- 1.036 -2.106 0.372 RESID 446 (I): 8.436 -0.530 ----- 0.741 -0.219 0.379 RESID 447 (D): -3.115 -0.074 ----- -0.714 -0.159 0.097 RESID 448 (C): 1.505 -0.500 ----- 3.297 4.036 -0.799 RESID 449 (L): 0.097 -0.096 ----- 1.165 1.756 -0.073 RESID 450 (F): 0.797 -0.317 ----- 3.510 -1.006 1.163 RESID 451 (G): -4.888 ----- ----- 2.747 ----- 0.348 RESID 452 (H): -5.580 -0.066 ----- 1.763 -2.227 -1.113 RESID 453 (P): ----- -0.107 ----- 0.957 0.021 ----- RESID 454 (I): 5.286 -0.348 ----- 0.778 -2.518 0.352 RESID 455 (N): 5.252 0.023 ----- -0.755 -1.041 0.307 RESID 456 (E): -2.819 0.060 ----- 0.555 0.492 0.504 RESID 457 (D): 1.995 -0.767 ----- 2.678 -0.270 0.499 RESID 458 (C): 0.482 -1.096 ----- 1.086 2.158 0.999 RESID 459 (R): 7.497 -0.426 ----- 0.362 -0.588 -0.115 RESID 460 (F): 1.733 0.128 ----- -0.292 -0.572 0.461 RESID 461 (G): 0.737 ----- ----- 1.972 ----- -1.146 RESID 462 (V): 2.948 -0.672 ----- 1.446 0.185 0.590 RESID 463 (N): -3.057 -0.114 ----- -0.473 0.606 -0.529 RESID 464 (C): 0.646 -0.125 ----- 1.446 4.389 -1.152 RESID 465 (K): 4.747 -0.128 ----- -0.554 0.386 0.529 RESID 466 (N): 1.748 0.074 ----- -0.163 -0.986 0.035 RESID 467 (I): 7.383 -0.615 ----- 3.378 -1.034 0.947 RESID 468 (Y): 1.145 -0.288 ----- 1.960 0.977 0.338 RESID 469 (C): 1.039 -0.657 ----- 3.612 3.414 -1.000 RESID 470 (L): 3.371 -0.200 ----- 1.606 0.284 0.143 RESID 471 (F): 2.449 0.070 ----- 2.386 -1.336 1.059 RESID 472 (R): -4.191 0.036 ----- 2.047 0.026 -0.183 RESID 473 (H): -3.813 -0.042 ----- 1.884 -0.024 0.086 RESID 474 (P): ----- 0.247 ----- -0.710 -0.317 ----- RESID 475 (P): ----- -0.111 ----- 0.557 0.743 ----- RESID 476 (G): -5.769 ----- ----- 0.286 ----- -0.444 RESID 477 (R): 1.819 -0.252 ----- 1.396 -0.393 -0.513 RESID 478 (V): 10.554 -0.182 ----- 0.404 0.905 0.245 RESID 479 (L): 5.680 -0.347 ----- -0.021 -2.962 -0.048 RESID 480 (P): ----- -0.158 ----- -0.032 0.494 ----- RESID 481 (E): -0.844 0.054 ----- -0.900 1.521 -0.204 RESID 482 (K): 0.891 -0.258 ----- 1.308 -0.775 -0.044 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 73 Average Difference: -1.282 +/- 3.702 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 84 Average Difference: 0.197 +/- 0.343 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: 1.550 ppm Count: 78 Average Difference: -0.940 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 72 Average Difference: -0.235 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 73 Average Difference: -0.037 +/- 0.577 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.635 -0.279 RESID 405 (P): CA 63.329 63.329 62.420 0.909 RESID 405 (P): CB 32.603 32.603 32.734 -0.131 RESID 406 (L): N 122.497 122.497 120.989 1.508 RESID 406 (L): HA 4.231 4.231 4.471 -0.240 RESID 406 (L): CA 55.838 55.838 55.119 0.719 RESID 406 (L): CB 42.529 42.529 43.358 -0.828 RESID 406 (L): H 8.571 8.571 8.173 0.398 RESID 407 (G): N 110.132 110.132 112.343 -2.211 RESID 407 (G): CA 45.746 45.746 44.705 1.042 RESID 407 (G): H 8.504 8.504 8.431 0.073 RESID 408 (S): N 114.820 114.820 117.573 -2.753 RESID 408 (S): HA 4.321 4.321 4.692 -0.371 RESID 408 (S): CA 58.629 58.629 58.517 0.112 RESID 408 (S): CB 64.171 64.171 65.037 -0.866 RESID 408 (S): H 8.087 8.087 8.473 -0.386 RESID 409 (E): N 122.539 122.539 121.295 1.244 RESID 409 (E): HA 4.137 4.137 4.526 -0.389 RESID 409 (E): CA 57.076 57.076 56.626 0.451 RESID 409 (E): CB 30.420 30.420 30.283 0.137 RESID 409 (E): H 8.483 8.483 8.417 0.066 RESID 410 (K): N 120.141 120.141 122.941 -2.800 RESID 410 (K): HA 4.332 4.332 4.505 -0.173 RESID 410 (K): CA 56.279 56.279 55.959 0.320 RESID 410 (K): CB 33.875 33.875 32.886 0.989 RESID 410 (K): H 7.997 7.997 8.306 -0.309 RESID 411 (S): N 114.672 114.672 115.862 -1.190 RESID 411 (S): HA 4.542 4.542 4.495 0.047 RESID 411 (S): CA 56.092 56.092 56.817 -0.725 RESID 411 (S): CB 65.009 65.009 63.864 1.145 RESID 411 (S): H 8.214 8.214 7.805 0.409 RESID 412 (L): N 122.535 122.535 127.369 -4.834 RESID 412 (L): HA 3.938 3.938 4.120 -0.182 RESID 412 (L): CA 55.495 55.495 55.483 0.012 RESID 412 (L): CB 42.864 42.864 41.811 1.053 RESID 412 (L): H 8.487 8.487 8.706 -0.219 RESID 413 (E): N 121.582 121.582 117.243 4.339 RESID 413 (E): HA 3.804 3.804 4.120 -0.316 RESID 413 (E): CA 57.749 57.749 57.683 0.066 RESID 413 (E): CB 29.807 29.807 30.322 -0.515 RESID 413 (E): H 8.483 8.483 8.099 0.384 RESID 414 (Q): N 124.052 124.052 117.440 6.612 RESID 414 (Q): HA 3.768 3.768 4.699 -0.931 RESID 414 (Q): CA 55.415 55.415 54.608 0.807 RESID 414 (Q): CB 29.918 29.918 31.685 -1.767 RESID 414 (Q): H 8.475 8.475 8.418 0.057 RESID 415 (C): N 129.067 129.067 123.589 5.478 RESID 415 (C): HA 3.668 3.668 4.260 -0.592 RESID 415 (C): CA 61.173 61.173 60.558 0.615 RESID 415 (C): CB 30.342 30.342 28.479 1.863 RESID 415 (C): H 9.290 9.290 8.419 0.871 RESID 416 (K): N 129.282 129.282 122.808 6.474 RESID 416 (K): HA 3.814 3.814 4.698 -0.884 RESID 416 (K): CA 58.772 58.772 56.691 2.081 RESID 416 (K): CB 32.186 32.186 32.390 -0.204 RESID 416 (K): H 8.623 8.623 8.872 -0.249 RESID 417 (F): N 119.338 119.338 119.181 0.157 RESID 417 (F): HA 4.613 4.613 4.594 0.019 RESID 417 (F): CA 58.971 58.971 58.779 0.192 RESID 417 (F): CB 39.352 39.352 40.617 -1.265 RESID 417 (F): H 8.603 8.603 7.882 0.721 RESID 418 (G): N 107.206 107.206 108.532 -1.326 RESID 418 (G): CA 47.937 47.937 46.487 1.450 RESID 418 (G): H 7.472 7.472 8.654 -1.182 RESID 419 (T): N 117.234 117.234 116.428 0.806 RESID 419 (T): HA 4.002 4.002 4.454 -0.452 RESID 419 (T): CA 63.842 63.842 62.384 1.458 RESID 419 (T): CB 68.778 68.778 69.311 -0.533 RESID 419 (T): H 8.740 8.740 8.499 0.241 RESID 420 (H): N 118.028 118.028 121.584 -3.556 RESID 420 (H): HA 4.581 4.581 4.827 -0.246 RESID 420 (H): CA 55.612 55.612 55.591 0.021 RESID 420 (H): CB 29.751 29.751 30.437 -0.686 RESID 420 (H): H 8.059 8.059 7.767 0.292 RESID 421 (C): N 122.824 122.824 120.819 2.005 RESID 421 (C): HA 3.849 3.849 4.261 -0.412 RESID 421 (C): CA 61.733 61.733 59.869 1.864 RESID 421 (C): CB 30.570 30.570 26.515 4.055 RESID 421 (C): H 7.288 7.288 8.414 -1.126 RESID 422 (T): N 119.018 119.018 121.561 -2.543 RESID 422 (T): HA 4.348 4.348 4.419 -0.071 RESID 422 (T): CA 61.292 61.292 60.635 0.657 RESID 422 (T): CB 69.612 69.612 68.094 1.518 RESID 422 (T): H 8.435 8.435 8.149 0.286 RESID 423 (N): N 121.923 121.923 120.010 1.913 RESID 423 (N): HA 4.690 4.690 4.832 -0.142 RESID 423 (N): CA 52.203 52.203 52.567 -0.364 RESID 423 (N): CB 38.747 38.747 40.715 -1.968 RESID 423 (N): H 7.924 7.924 7.914 0.010 RESID 424 (K): N 127.775 127.775 123.048 4.727 RESID 424 (K): HA 3.922 3.922 4.083 -0.161 RESID 424 (K): CA 58.647 58.647 57.913 0.734 RESID 424 (K): CB 32.289 32.289 32.997 -0.708 RESID 424 (K): H 9.094 9.094 8.693 0.401 RESID 425 (R): N 116.206 116.206 115.242 0.964 RESID 425 (R): HA 4.270 4.270 4.535 -0.265 RESID 425 (R): CA 54.832 54.832 54.624 0.208 RESID 425 (R): CB 29.549 29.549 29.106 0.443 RESID 425 (R): H 7.825 7.825 7.629 0.196 RESID 426 (C): N 123.387 123.387 121.561 1.826 RESID 426 (C): HA 3.867 3.867 4.446 -0.579 RESID 426 (C): CA 62.205 62.205 60.500 1.705 RESID 426 (C): CB 30.940 30.940 29.050 1.890 RESID 426 (C): H 7.273 7.273 8.324 -1.051 RESID 427 (K): N 128.443 128.443 127.863 0.580 RESID 427 (K): HA 4.299 4.299 4.176 0.123 RESID 427 (K): CA 57.047 57.047 55.524 1.523 RESID 427 (K): CB 33.275 33.275 31.669 1.606 RESID 427 (K): H 8.525 8.525 8.542 -0.017 RESID 428 (Y): N 123.059 123.059 114.720 8.339 RESID 428 (Y): HA 4.569 4.569 4.635 -0.066 RESID 428 (Y): CA 58.470 58.470 56.411 2.059 RESID 428 (Y): CB 39.830 39.830 41.394 -1.564 RESID 428 (Y): H 8.066 8.066 7.459 0.607 RESID 429 (R): N 116.840 116.840 118.598 -1.758 RESID 429 (R): HA 4.429 4.429 4.521 -0.092 RESID 429 (R): CA 58.979 58.979 54.028 4.951 RESID 429 (R): CB 33.073 33.073 32.730 0.343 RESID 429 (R): H 8.275 8.275 8.294 -0.019 RESID 430 (H): N 117.522 117.522 118.685 -1.163 RESID 430 (H): HA 4.553 4.553 4.864 -0.311 RESID 430 (H): CA 56.912 56.912 55.166 1.746 RESID 430 (H): CB 30.715 30.715 33.727 -3.012 RESID 430 (H): H 8.154 8.154 8.710 -0.556 RESID 431 (A): N 126.087 126.087 126.400 -0.313 RESID 431 (A): HA 4.106 4.106 4.588 -0.482 RESID 431 (A): CA 51.833 51.833 51.803 0.030 RESID 431 (A): CB 18.291 18.291 19.587 -1.296 RESID 431 (A): H 8.061 8.061 8.845 -0.784 RESID 432 (R): N 121.538 121.538 123.360 -1.822 RESID 432 (R): HA 4.280 4.280 4.571 -0.291 RESID 432 (R): CA 55.492 55.492 56.239 -0.747 RESID 432 (R): CB 31.353 31.353 30.659 0.694 RESID 432 (R): H 8.630 8.630 8.936 -0.306 RESID 433 (S): N 112.439 112.439 113.526 -1.087 RESID 433 (S): HA 4.463 4.463 4.471 -0.008 RESID 433 (S): CA 56.566 56.566 57.324 -0.758 RESID 433 (S): CB 64.803 64.803 64.420 0.383 RESID 433 (S): H 7.450 7.450 7.786 -0.336 RESID 434 (H): N 121.494 121.494 118.339 3.155 RESID 434 (H): HA 4.279 4.279 4.542 -0.263 RESID 434 (H): CA 56.955 56.955 55.162 1.793 RESID 434 (H): CB 29.834 29.834 28.838 0.996 RESID 434 (H): H 8.132 8.132 8.364 -0.232 RESID 435 (I): N 123.851 123.851 123.476 0.375 RESID 435 (I): HA 3.506 3.506 3.856 -0.350 RESID 435 (I): CA 61.345 61.345 59.219 2.126 RESID 435 (I): CB 37.765 37.765 36.532 1.234 RESID 435 (I): H 7.858 7.858 7.975 -0.117 RESID 436 (M): N 125.294 125.294 124.568 0.726 RESID 436 (M): HA 4.050 4.050 4.699 -0.649 RESID 436 (M): CA 54.733 54.733 56.061 -1.328 RESID 436 (M): CB 31.934 31.934 33.817 -1.883 RESID 436 (M): H 8.317 8.317 8.370 -0.053 RESID 437 (C): N 127.958 127.958 119.231 8.727 RESID 437 (C): HA 3.389 3.389 5.107 -1.718 RESID 437 (C): CA 61.544 61.544 58.243 3.301 RESID 437 (C): CB 31.325 31.325 29.792 1.533 RESID 437 (C): H 9.255 9.255 8.406 0.849 RESID 438 (R): N 131.582 131.582 126.621 4.961 RESID 438 (R): HA 3.887 3.887 4.178 -0.291 RESID 438 (R): CA 59.466 59.466 58.801 0.665 RESID 438 (R): CB 30.251 30.251 30.138 0.113 RESID 438 (R): H 8.645 8.645 9.142 -0.497 RESID 439 (E): N 117.530 117.530 118.553 -1.023 RESID 439 (E): HA 4.284 4.284 4.303 -0.019 RESID 439 (E): CA 57.440 57.440 55.992 1.448 RESID 439 (E): CB 30.295 30.295 29.733 0.562 RESID 439 (E): H 8.302 8.302 8.233 0.069 RESID 440 (G): N 107.589 107.589 108.717 -1.128 RESID 440 (G): CA 47.353 47.353 45.736 1.617 RESID 440 (G): H 7.518 7.518 8.070 -0.552 RESID 441 (A): N 126.673 126.673 125.141 1.532 RESID 441 (A): HA 4.180 4.180 4.178 0.002 RESID 441 (A): CA 53.717 53.717 52.735 0.982 RESID 441 (A): CB 19.127 19.127 18.383 0.744 RESID 441 (A): H 9.114 9.114 8.469 0.645 RESID 442 (N): N 113.951 113.951 115.778 -1.827 RESID 442 (N): HA 4.655 4.655 4.795 -0.140 RESID 442 (N): CA 52.940 52.940 53.016 -0.076 RESID 442 (N): CB 39.264 39.264 39.674 -0.410 RESID 442 (N): H 8.072 8.072 7.713 0.359 RESID 443 (C): N 122.245 122.245 119.585 2.660 RESID 443 (C): HA 4.070 4.070 4.199 -0.129 RESID 443 (C): CA 60.661 60.661 60.252 0.409 RESID 443 (C): CB 31.037 31.037 27.599 3.438 RESID 443 (C): H 7.237 7.237 7.374 -0.137 RESID 444 (T): N 120.684 120.684 116.942 3.742 RESID 444 (T): HA 4.411 4.411 4.395 0.016 RESID 444 (T): CA 61.110 61.110 61.725 -0.615 RESID 444 (T): CB 68.937 68.937 68.822 0.115 RESID 444 (T): H 9.033 9.033 8.416 0.617 RESID 445 (R): N 123.977 123.977 121.537 2.440 RESID 445 (R): HA 4.329 4.329 4.485 -0.156 RESID 445 (R): CA 56.416 56.416 55.312 1.103 RESID 445 (R): CB 30.604 30.604 32.529 -1.925 RESID 445 (R): H 7.927 7.927 7.493 0.434 RESID 446 (I): N 132.203 132.203 122.441 9.762 RESID 446 (I): HA 3.609 3.609 4.169 -0.560 RESID 446 (I): CA 63.023 63.023 62.187 0.836 RESID 446 (I): CB 38.463 38.463 38.645 -0.182 RESID 446 (I): H 9.010 9.010 8.453 0.557 RESID 447 (D): N 116.309 116.309 119.538 -3.229 RESID 447 (D): HA 4.555 4.555 4.664 -0.109 RESID 447 (D): CA 52.727 52.727 53.610 -0.883 RESID 447 (D): CB 40.177 40.177 40.135 0.042 RESID 447 (D): H 8.191 8.191 7.954 0.237 RESID 448 (C): N 121.173 121.173 118.952 2.221 RESID 448 (C): HA 3.913 3.913 4.541 -0.628 RESID 448 (C): CA 62.082 62.082 58.310 3.772 RESID 448 (C): CB 31.510 31.510 27.172 4.338 RESID 448 (C): H 7.113 7.113 8.017 -0.904 RESID 449 (L): N 128.150 128.150 131.354 -3.204 RESID 449 (L): HA 4.657 4.657 4.704 -0.047 RESID 449 (L): CA 55.144 55.144 54.203 0.941 RESID 449 (L): CB 43.004 43.004 41.353 1.651 RESID 449 (L): H 8.451 8.451 8.683 -0.232 RESID 450 (F): N 120.646 120.646 119.154 1.492 RESID 450 (F): HA 4.527 4.527 4.848 -0.321 RESID 450 (F): CA 58.198 58.198 54.824 3.374 RESID 450 (F): CB 39.901 39.901 41.063 -1.162 RESID 450 (F): H 8.390 8.390 7.215 1.175 RESID 451 (G): N 104.118 104.118 109.148 -5.030 RESID 451 (G): CA 47.675 47.675 44.905 2.770 RESID 451 (G): H 8.643 8.643 8.397 0.246 RESID 452 (H): N 119.710 119.710 124.515 -4.805 RESID 452 (H): HA 4.725 4.725 4.823 -0.098 RESID 452 (H): CA 54.408 54.408 52.533 1.875 RESID 452 (H): CB 29.515 29.515 31.878 -2.363 RESID 452 (H): H 6.951 6.951 8.102 -1.151 RESID 453 (P): HA 4.291 4.291 4.431 -0.140 RESID 453 (P): CA 63.872 63.872 62.984 0.888 RESID 453 (P): CB 32.724 32.724 32.714 0.010 RESID 454 (I): N 122.942 122.942 118.953 3.989 RESID 454 (I): HA 3.787 3.787 4.213 -0.426 RESID 454 (I): CA 61.010 61.010 60.071 0.939 RESID 454 (I): CB 40.204 40.204 42.819 -2.615 RESID 454 (I): H 8.189 8.189 7.838 0.351 RESID 455 (N): N 128.496 128.496 124.629 3.867 RESID 455 (N): HA 4.641 4.641 4.572 0.069 RESID 455 (N): CA 52.832 52.832 54.017 -1.185 RESID 455 (N): CB 36.969 36.969 38.536 -1.567 RESID 455 (N): H 8.791 8.791 8.595 0.196 RESID 456 (E): N 120.059 120.059 122.522 -2.463 RESID 456 (E): HA 4.318 4.318 4.295 0.023 RESID 456 (E): CA 55.588 55.588 54.891 0.697 RESID 456 (E): CB 33.826 33.826 33.384 0.442 RESID 456 (E): H 8.177 8.177 7.918 0.259 RESID 457 (D): N 124.404 124.404 123.581 0.823 RESID 457 (D): HA 4.446 4.446 5.170 -0.724 RESID 457 (D): CA 55.594 55.594 52.926 2.668 RESID 457 (D): CB 41.033 41.033 41.834 -0.801 RESID 457 (D): H 8.923 8.923 8.424 0.499 RESID 458 (C): N 125.765 125.765 124.603 1.162 RESID 458 (C): HA 3.360 3.360 4.497 -1.137 RESID 458 (C): CA 61.284 61.284 60.212 1.072 RESID 458 (C): CB 31.125 31.125 28.920 2.205 RESID 458 (C): H 9.113 9.113 8.053 1.060 RESID 459 (R): N 130.790 130.790 122.930 7.860 RESID 459 (R): HA 3.875 3.875 4.330 -0.455 RESID 459 (R): CA 58.610 58.610 58.202 0.408 RESID 459 (R): CB 29.566 29.566 30.224 -0.658 RESID 459 (R): H 8.601 8.601 8.737 -0.136 RESID 460 (F): N 119.175 119.175 117.595 1.580 RESID 460 (F): HA 4.560 4.560 4.420 0.140 RESID 460 (F): CA 58.367 58.367 58.643 -0.276 RESID 460 (F): CB 39.049 39.049 39.581 -0.532 RESID 460 (F): H 8.589 8.589 8.123 0.466 RESID 461 (G): N 107.317 107.317 106.204 1.113 RESID 461 (G): CA 47.253 47.253 45.281 1.972 RESID 461 (G): H 7.386 7.386 8.552 -1.166 RESID 462 (V): N 120.829 120.829 119.852 0.977 RESID 462 (V): HA 3.674 3.674 4.294 -0.620 RESID 462 (V): CA 64.142 64.142 61.941 2.201 RESID 462 (V): CB 32.275 32.275 31.376 0.899 RESID 462 (V): H 8.881 8.881 8.411 0.470 RESID 463 (N): N 114.923 114.923 117.327 -2.404 RESID 463 (N): HA 4.667 4.667 4.724 -0.057 RESID 463 (N): CA 53.316 53.316 53.966 -0.650 RESID 463 (N): CB 39.355 39.355 38.914 0.441 RESID 463 (N): H 7.819 7.819 8.022 -0.203 RESID 464 (C): N 121.670 121.670 120.931 0.739 RESID 464 (C): HA 3.770 3.770 3.920 -0.150 RESID 464 (C): CA 61.725 61.725 60.202 1.524 RESID 464 (C): CB 30.891 30.891 26.465 4.426 RESID 464 (C): H 7.049 7.049 8.245 -1.196 RESID 465 (K): N 131.072 131.072 126.370 4.702 RESID 465 (K): HA 4.312 4.312 4.437 -0.125 RESID 465 (K): CA 55.230 55.230 55.845 -0.615 RESID 465 (K): CB 32.794 32.794 32.367 0.427 RESID 465 (K): H 8.836 8.836 8.308 0.528 RESID 466 (N): N 119.130 119.130 117.630 1.500 RESID 466 (N): HA 4.596 4.596 4.529 0.067 RESID 466 (N): CA 52.210 52.210 52.030 0.180 RESID 466 (N): CB 38.827 38.827 39.979 -1.152 RESID 466 (N): H 7.660 7.660 7.625 0.035 RESID 467 (I): N 125.111 125.111 118.350 6.761 RESID 467 (I): HA 3.539 3.539 4.202 -0.663 RESID 467 (I): CA 64.493 64.493 60.905 3.588 RESID 467 (I): CB 38.068 38.068 38.551 -0.483 RESID 467 (I): H 8.475 8.475 7.659 0.816 RESID 468 (Y): N 118.920 118.920 117.456 1.464 RESID 468 (Y): HA 4.538 4.538 4.817 -0.279 RESID 468 (Y): CA 57.003 57.003 55.171 1.832 RESID 468 (Y): CB 37.716 37.716 36.840 0.876 RESID 468 (Y): H 7.462 7.462 7.104 0.358 RESID 469 (C): N 122.658 122.658 121.263 1.395 RESID 469 (C): HA 4.009 4.009 4.664 -0.655 RESID 469 (C): CA 62.039 62.039 58.330 3.709 RESID 469 (C): CB 31.455 31.455 27.937 3.518 RESID 469 (C): H 7.305 7.305 8.295 -0.990 RESID 470 (L): N 130.238 130.238 127.810 2.428 RESID 470 (L): HA 4.353 4.353 4.657 -0.304 RESID 470 (L): CA 55.947 55.947 54.554 1.393 RESID 470 (L): CB 42.125 42.125 41.823 0.302 RESID 470 (L): H 9.002 9.002 8.792 0.210 RESID 471 (F): N 120.946 120.946 118.007 2.939 RESID 471 (F): HA 4.576 4.576 4.564 0.012 RESID 471 (F): CA 59.242 59.242 56.523 2.719 RESID 471 (F): CB 39.865 39.865 41.384 -1.519 RESID 471 (F): H 8.519 8.519 7.448 1.071 RESID 472 (R): N 116.975 116.975 121.331 -4.356 RESID 472 (R): HA 4.331 4.331 4.331 -0.000 RESID 472 (R): CA 56.933 56.933 55.056 1.877 RESID 472 (R): CB 31.822 31.822 31.823 -0.000 RESID 472 (R): H 8.417 8.417 8.694 -0.277 RESID 473 (H): N 118.809 118.809 123.242 -4.433 RESID 473 (H): HA 4.991 4.991 4.824 0.167 RESID 473 (H): CA 55.311 55.311 53.863 1.448 RESID 473 (H): CB 30.613 30.613 30.190 0.423 RESID 473 (H): H 8.499 8.499 8.412 0.087 RESID 474 (P): HA 4.742 4.742 4.567 0.175 RESID 474 (P): CA 61.250 61.250 62.023 -0.773 RESID 474 (P): CB 30.743 30.743 31.106 -0.363 RESID 475 (P): HA 4.279 4.279 4.384 -0.105 RESID 475 (P): CA 63.941 63.941 63.435 0.506 RESID 475 (P): CB 32.122 32.122 31.332 0.790 RESID 476 (G): N 106.525 106.525 112.393 -5.868 RESID 476 (G): CA 45.142 45.142 44.855 0.287 RESID 476 (G): H 8.359 8.359 8.797 -0.438 RESID 477 (R): N 121.516 121.516 120.191 1.325 RESID 477 (R): HA 4.223 4.223 4.424 -0.201 RESID 477 (R): CA 57.021 57.021 55.711 1.310 RESID 477 (R): CB 31.388 31.388 31.656 -0.268 RESID 477 (R): H 7.255 7.255 7.816 -0.561 RESID 478 (V): N 128.411 128.411 113.716 14.695 RESID 478 (V): HA 4.054 4.054 4.553 -0.499 RESID 478 (V): CA 61.925 61.925 61.812 0.113 RESID 478 (V): CB 33.788 33.788 33.581 0.207 RESID 478 (V): H 8.569 8.569 8.077 0.492 RESID 479 (L): N 127.195 127.195 119.579 7.616 RESID 479 (L): HA 4.462 4.462 4.814 -0.352 RESID 479 (L): CA 52.474 52.474 52.511 -0.037 RESID 479 (L): CB 42.068 42.068 45.713 -3.645 RESID 479 (L): H 8.338 8.338 8.206 0.132 RESID 480 (P): HA 4.251 4.251 4.387 -0.136 RESID 480 (P): CA 63.072 63.072 62.940 0.132 RESID 480 (P): CB 32.313 32.313 31.828 0.485 RESID 481 (E): N 120.828 120.828 124.055 -3.227 RESID 481 (E): HA 4.089 4.089 4.515 -0.426 RESID 481 (E): CA 56.521 56.521 56.010 0.511 RESID 481 (E): CB 31.032 31.032 31.494 -0.462 RESID 481 (E): H 8.328 8.328 8.593 -0.265 RESID 482 (K): N 123.778 123.778 124.252 -0.474 RESID 482 (K): HA 4.166 4.166 4.564 -0.398 RESID 482 (K): CA 56.581 56.581 56.412 0.169 RESID 482 (K): CB 33.279 33.279 32.636 0.642 RESID 482 (K): H 8.332 8.332 8.625 -0.293 N HA C CA CB H RESID 406 (L): 1.508 -0.240 ----- 0.719 -0.828 0.398 RESID 407 (G): -2.211 ----- ----- 1.042 ----- 0.073 RESID 408 (S): -2.753 -0.371 ----- 0.112 -0.866 -0.386 RESID 409 (E): 1.244 -0.389 ----- 0.451 0.137 0.066 RESID 410 (K): -2.800 -0.173 ----- 0.320 0.989 -0.309 RESID 411 (S): -1.190 0.047 ----- -0.725 1.145 0.409 RESID 412 (L): -4.834 -0.182 ----- 0.012 1.053 -0.219 RESID 413 (E): 4.339 -0.316 ----- 0.066 -0.515 0.384 RESID 414 (Q): 6.612 -0.931 ----- 0.807 -1.767 0.057 RESID 415 (C): 5.478 -0.592 ----- 0.615 1.863 0.871 RESID 416 (K): 6.474 -0.884 ----- 2.081 -0.204 -0.249 RESID 417 (F): 0.157 0.019 ----- 0.192 -1.265 0.721 RESID 418 (G): -1.326 ----- ----- 1.450 ----- -1.182 RESID 419 (T): 0.806 -0.452 ----- 1.458 -0.533 0.241 RESID 420 (H): -3.556 -0.246 ----- 0.021 -0.686 0.292 RESID 421 (C): 2.005 -0.412 ----- 1.864 4.055 -1.126 RESID 422 (T): -2.543 -0.071 ----- 0.657 1.518 0.286 RESID 423 (N): 1.913 -0.142 ----- -0.364 -1.968 0.010 RESID 424 (K): 4.727 -0.161 ----- 0.734 -0.708 0.401 RESID 425 (R): 0.964 -0.265 ----- 0.208 0.443 0.196 RESID 426 (C): 1.826 -0.579 ----- 1.705 1.890 -1.051 RESID 427 (K): 0.580 0.123 ----- 1.523 1.606 -0.017 RESID 428 (Y): 8.339 -0.066 ----- 2.059 -1.564 0.607 RESID 429 (R): -1.758 -0.092 ----- 4.951 0.343 -0.019 RESID 430 (H): -1.163 -0.311 ----- 1.746 -3.012 -0.556 RESID 431 (A): -0.313 -0.482 ----- 0.030 -1.296 -0.784 RESID 432 (R): -1.822 -0.291 ----- -0.747 0.694 -0.306 RESID 433 (S): -1.087 -0.008 ----- -0.758 0.383 -0.336 RESID 434 (H): 3.155 -0.263 ----- 1.793 0.996 -0.232 RESID 435 (I): 0.375 -0.350 ----- 2.126 1.234 -0.117 RESID 436 (M): 0.726 -0.649 ----- -1.328 -1.883 -0.053 RESID 437 (C): 8.727 -1.718 ----- 3.301 1.533 0.849 RESID 438 (R): 4.961 -0.291 ----- 0.665 0.113 -0.497 RESID 439 (E): -1.023 -0.019 ----- 1.448 0.562 0.069 RESID 440 (G): -1.128 ----- ----- 1.617 ----- -0.552 RESID 441 (A): 1.532 0.002 ----- 0.982 0.744 0.645 RESID 442 (N): -1.827 -0.140 ----- -0.076 -0.410 0.359 RESID 443 (C): 2.660 -0.129 ----- 0.409 3.438 -0.137 RESID 444 (T): 3.742 0.016 ----- -0.615 0.115 0.617 RESID 445 (R): 2.440 -0.156 ----- 1.103 -1.925 0.434 RESID 446 (I): 9.762 -0.560 ----- 0.836 -0.182 0.557 RESID 447 (D): -3.229 -0.109 ----- -0.883 0.042 0.237 RESID 448 (C): 2.221 -0.628 ----- 3.772 4.338 -0.904 RESID 449 (L): -3.204 -0.047 ----- 0.941 1.651 -0.232 RESID 450 (F): 1.492 -0.321 ----- 3.374 -1.162 1.175 RESID 451 (G): -5.030 ----- ----- 2.770 ----- 0.246 RESID 452 (H): -4.805 -0.098 ----- 1.875 -2.363 -1.151 RESID 453 (P): ----- -0.140 ----- 0.888 0.010 ----- RESID 454 (I): 3.989 -0.426 ----- 0.939 -2.615 0.351 RESID 455 (N): 3.867 0.069 ----- -1.185 -1.567 0.196 RESID 456 (E): -2.463 0.023 ----- 0.697 0.442 0.259 RESID 457 (D): 0.823 -0.724 ----- 2.668 -0.801 0.499 RESID 458 (C): 1.162 -1.137 ----- 1.072 2.205 1.060 RESID 459 (R): 7.860 -0.455 ----- 0.408 -0.658 -0.136 RESID 460 (F): 1.580 0.140 ----- -0.276 -0.532 0.466 RESID 461 (G): 1.113 ----- ----- 1.972 ----- -1.166 RESID 462 (V): 0.977 -0.620 ----- 2.201 0.899 0.470 RESID 463 (N): -2.404 -0.057 ----- -0.650 0.441 -0.203 RESID 464 (C): 0.739 -0.150 ----- 1.524 4.426 -1.196 RESID 465 (K): 4.702 -0.125 ----- -0.615 0.427 0.528 RESID 466 (N): 1.500 0.067 ----- 0.180 -1.152 0.035 RESID 467 (I): 6.761 -0.663 ----- 3.588 -0.483 0.816 RESID 468 (Y): 1.464 -0.279 ----- 1.832 0.876 0.358 RESID 469 (C): 1.395 -0.655 ----- 3.709 3.518 -0.990 RESID 470 (L): 2.428 -0.304 ----- 1.393 0.302 0.210 RESID 471 (F): 2.939 0.012 ----- 2.719 -1.519 1.071 RESID 472 (R): -4.356 -0.000 ----- 1.877 -0.000 -0.277 RESID 473 (H): -4.433 0.167 ----- 1.448 0.423 0.087 RESID 474 (P): ----- 0.175 ----- -0.773 -0.363 ----- RESID 475 (P): ----- -0.105 ----- 0.506 0.790 ----- RESID 476 (G): -5.868 ----- ----- 0.287 ----- -0.438 RESID 477 (R): 1.325 -0.201 ----- 1.310 -0.268 -0.561 RESID 478 (V): 14.695 -0.499 ----- 0.113 0.207 0.492 RESID 479 (L): 7.616 -0.352 ----- -0.037 -3.645 0.132 RESID 480 (P): ----- -0.136 ----- 0.132 0.485 ----- RESID 481 (E): -3.227 -0.426 ----- 0.511 -0.462 -0.265 RESID 482 (K): -0.474 -0.398 ----- 0.169 0.642 -0.293 DATA CS_STAT_INFO N RMS: 4.048 ppm Count: 73 Average Difference: -1.163 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 84 Average Difference: 0.225 +/- 0.341 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: 1.581 ppm Count: 78 Average Difference: -0.972 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 72 Average Difference: -0.134 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 73 Average Difference: -0.018 +/- 0.570 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.657 -0.301 RESID 405 (P): CA 63.329 63.329 62.835 0.494 RESID 405 (P): CB 32.603 32.603 32.325 0.278 RESID 406 (L): N 122.497 122.497 118.602 3.895 RESID 406 (L): HA 4.231 4.231 4.663 -0.432 RESID 406 (L): CA 55.838 55.838 54.514 1.324 RESID 406 (L): CB 42.529 42.529 44.704 -2.175 RESID 406 (L): H 8.571 8.571 7.876 0.695 RESID 407 (G): N 110.132 110.132 109.181 0.951 RESID 407 (G): CA 45.746 45.746 45.077 0.669 RESID 407 (G): H 8.504 8.504 8.440 0.064 RESID 408 (S): N 114.820 114.820 120.016 -5.196 RESID 408 (S): HA 4.321 4.321 4.729 -0.408 RESID 408 (S): CA 58.629 58.629 57.812 0.817 RESID 408 (S): CB 64.171 64.171 65.116 -0.945 RESID 408 (S): H 8.087 8.087 8.381 -0.294 RESID 409 (E): N 122.539 122.539 119.104 3.435 RESID 409 (E): HA 4.137 4.137 4.396 -0.259 RESID 409 (E): CA 57.076 57.076 56.838 0.238 RESID 409 (E): CB 30.420 30.420 29.403 1.017 RESID 409 (E): H 8.483 8.483 8.490 -0.007 RESID 410 (K): N 120.141 120.141 122.714 -2.573 RESID 410 (K): HA 4.332 4.332 4.494 -0.162 RESID 410 (K): CA 56.279 56.279 55.920 0.359 RESID 410 (K): CB 33.875 33.875 33.001 0.874 RESID 410 (K): H 7.997 7.997 8.279 -0.282 RESID 411 (S): N 114.672 114.672 115.675 -1.003 RESID 411 (S): HA 4.542 4.542 4.643 -0.101 RESID 411 (S): CA 56.092 56.092 56.641 -0.549 RESID 411 (S): CB 65.009 65.009 64.219 0.790 RESID 411 (S): H 8.214 8.214 7.666 0.548 RESID 412 (L): N 122.535 122.535 122.296 0.239 RESID 412 (L): HA 3.938 3.938 4.530 -0.592 RESID 412 (L): CA 55.495 55.495 53.991 1.504 RESID 412 (L): CB 42.864 42.864 40.472 2.392 RESID 412 (L): H 8.487 8.487 8.526 -0.039 RESID 413 (E): N 121.582 121.582 119.716 1.866 RESID 413 (E): HA 3.804 3.804 4.536 -0.732 RESID 413 (E): CA 57.749 57.749 55.040 2.709 RESID 413 (E): CB 29.807 29.807 31.598 -1.790 RESID 413 (E): H 8.483 8.483 8.287 0.196 RESID 414 (Q): N 124.052 124.052 118.543 5.509 RESID 414 (Q): HA 3.768 3.768 4.763 -0.995 RESID 414 (Q): CA 55.415 55.415 54.553 0.862 RESID 414 (Q): CB 29.918 29.918 31.915 -1.997 RESID 414 (Q): H 8.475 8.475 8.474 0.001 RESID 415 (C): N 129.067 129.067 123.645 5.422 RESID 415 (C): HA 3.668 3.668 4.239 -0.571 RESID 415 (C): CA 61.173 61.173 60.757 0.416 RESID 415 (C): CB 30.342 30.342 28.335 2.007 RESID 415 (C): H 9.290 9.290 8.395 0.895 RESID 416 (K): N 129.282 129.282 121.631 7.651 RESID 416 (K): HA 3.814 3.814 4.777 -0.963 RESID 416 (K): CA 58.772 58.772 57.197 1.575 RESID 416 (K): CB 32.186 32.186 32.084 0.102 RESID 416 (K): H 8.623 8.623 8.823 -0.200 RESID 417 (F): N 119.338 119.338 118.492 0.846 RESID 417 (F): HA 4.613 4.613 4.658 -0.045 RESID 417 (F): CA 58.971 58.971 58.778 0.193 RESID 417 (F): CB 39.352 39.352 40.417 -1.065 RESID 417 (F): H 8.603 8.603 7.646 0.957 RESID 418 (G): N 107.206 107.206 108.866 -1.660 RESID 418 (G): CA 47.937 47.937 46.658 1.279 RESID 418 (G): H 7.472 7.472 8.507 -1.035 RESID 419 (T): N 117.234 117.234 117.376 -0.142 RESID 419 (T): HA 4.002 4.002 4.567 -0.565 RESID 419 (T): CA 63.842 63.842 61.635 2.207 RESID 419 (T): CB 68.778 68.778 68.187 0.591 RESID 419 (T): H 8.740 8.740 8.270 0.470 RESID 420 (H): N 118.028 118.028 120.954 -2.926 RESID 420 (H): HA 4.581 4.581 4.519 0.062 RESID 420 (H): CA 55.612 55.612 56.770 -1.158 RESID 420 (H): CB 29.751 29.751 30.591 -0.840 RESID 420 (H): H 8.059 8.059 8.000 0.059 RESID 421 (C): N 122.824 122.824 120.678 2.146 RESID 421 (C): HA 3.849 3.849 4.510 -0.661 RESID 421 (C): CA 61.733 61.733 58.877 2.856 RESID 421 (C): CB 30.570 30.570 26.517 4.053 RESID 421 (C): H 7.288 7.288 8.493 -1.205 RESID 422 (T): N 119.018 119.018 121.269 -2.251 RESID 422 (T): HA 4.348 4.348 4.443 -0.095 RESID 422 (T): CA 61.292 61.292 61.175 0.117 RESID 422 (T): CB 69.612 69.612 68.460 1.152 RESID 422 (T): H 8.435 8.435 8.184 0.251 RESID 423 (N): N 121.923 121.923 119.969 1.954 RESID 423 (N): HA 4.690 4.690 4.871 -0.181 RESID 423 (N): CA 52.203 52.203 52.968 -0.765 RESID 423 (N): CB 38.747 38.747 41.011 -2.264 RESID 423 (N): H 7.924 7.924 7.951 -0.027 RESID 424 (K): N 127.775 127.775 123.047 4.728 RESID 424 (K): HA 3.922 3.922 4.099 -0.177 RESID 424 (K): CA 58.647 58.647 57.608 1.039 RESID 424 (K): CB 32.289 32.289 32.869 -0.580 RESID 424 (K): H 9.094 9.094 8.744 0.350 RESID 425 (R): N 116.206 116.206 117.152 -0.946 RESID 425 (R): HA 4.270 4.270 4.480 -0.210 RESID 425 (R): CA 54.832 54.832 54.996 -0.164 RESID 425 (R): CB 29.549 29.549 30.146 -0.597 RESID 425 (R): H 7.825 7.825 7.803 0.022 RESID 426 (C): N 123.387 123.387 120.590 2.797 RESID 426 (C): HA 3.867 3.867 4.453 -0.586 RESID 426 (C): CA 62.205 62.205 60.352 1.853 RESID 426 (C): CB 30.940 30.940 28.414 2.526 RESID 426 (C): H 7.273 7.273 8.099 -0.826 RESID 427 (K): N 128.443 128.443 127.287 1.156 RESID 427 (K): HA 4.299 4.299 4.236 0.063 RESID 427 (K): CA 57.047 57.047 55.424 1.623 RESID 427 (K): CB 33.275 33.275 31.189 2.086 RESID 427 (K): H 8.525 8.525 8.382 0.143 RESID 428 (Y): N 123.059 123.059 116.351 6.708 RESID 428 (Y): HA 4.569 4.569 4.516 0.053 RESID 428 (Y): CA 58.470 58.470 56.784 1.686 RESID 428 (Y): CB 39.830 39.830 41.185 -1.355 RESID 428 (Y): H 8.066 8.066 7.166 0.900 RESID 429 (R): N 116.840 116.840 117.785 -0.945 RESID 429 (R): HA 4.429 4.429 4.506 -0.077 RESID 429 (R): CA 58.979 58.979 55.204 3.775 RESID 429 (R): CB 33.073 33.073 31.932 1.141 RESID 429 (R): H 8.275 8.275 8.275 -0.000 RESID 430 (H): N 117.522 117.522 118.316 -0.794 RESID 430 (H): HA 4.553 4.553 4.849 -0.296 RESID 430 (H): CA 56.912 56.912 55.262 1.650 RESID 430 (H): CB 30.715 30.715 33.750 -3.035 RESID 430 (H): H 8.154 8.154 8.749 -0.595 RESID 431 (A): N 126.087 126.087 125.917 0.170 RESID 431 (A): HA 4.106 4.106 4.565 -0.459 RESID 431 (A): CA 51.833 51.833 51.778 0.055 RESID 431 (A): CB 18.291 18.291 19.628 -1.337 RESID 431 (A): H 8.061 8.061 8.811 -0.750 RESID 432 (R): N 121.538 121.538 123.478 -1.940 RESID 432 (R): HA 4.280 4.280 4.608 -0.328 RESID 432 (R): CA 55.492 55.492 56.096 -0.604 RESID 432 (R): CB 31.353 31.353 30.317 1.036 RESID 432 (R): H 8.630 8.630 9.074 -0.444 RESID 433 (S): N 112.439 112.439 114.575 -2.136 RESID 433 (S): HA 4.463 4.463 4.501 -0.038 RESID 433 (S): CA 56.566 56.566 57.161 -0.595 RESID 433 (S): CB 64.803 64.803 65.415 -0.611 RESID 433 (S): H 7.450 7.450 7.797 -0.347 RESID 434 (H): N 121.494 121.494 117.932 3.562 RESID 434 (H): HA 4.279 4.279 4.505 -0.226 RESID 434 (H): CA 56.955 56.955 55.142 1.813 RESID 434 (H): CB 29.834 29.834 29.015 0.819 RESID 434 (H): H 8.132 8.132 8.339 -0.207 RESID 435 (I): N 123.851 123.851 123.559 0.292 RESID 435 (I): HA 3.506 3.506 3.865 -0.359 RESID 435 (I): CA 61.345 61.345 59.218 2.127 RESID 435 (I): CB 37.765 37.765 36.469 1.296 RESID 435 (I): H 7.858 7.858 7.981 -0.123 RESID 436 (M): N 125.294 125.294 124.544 0.750 RESID 436 (M): HA 4.050 4.050 4.676 -0.626 RESID 436 (M): CA 54.733 54.733 55.964 -1.230 RESID 436 (M): CB 31.934 31.934 33.820 -1.886 RESID 436 (M): H 8.317 8.317 8.339 -0.022 RESID 437 (C): N 127.958 127.958 119.313 8.645 RESID 437 (C): HA 3.389 3.389 5.076 -1.687 RESID 437 (C): CA 61.544 61.544 58.187 3.357 RESID 437 (C): CB 31.325 31.325 29.648 1.677 RESID 437 (C): H 9.255 9.255 8.375 0.880 RESID 438 (R): N 131.582 131.582 126.793 4.789 RESID 438 (R): HA 3.887 3.887 4.174 -0.287 RESID 438 (R): CA 59.466 59.466 58.880 0.586 RESID 438 (R): CB 30.251 30.251 30.063 0.188 RESID 438 (R): H 8.645 8.645 9.198 -0.553 RESID 439 (E): N 117.530 117.530 117.709 -0.179 RESID 439 (E): HA 4.284 4.284 4.366 -0.082 RESID 439 (E): CA 57.440 57.440 55.953 1.487 RESID 439 (E): CB 30.295 30.295 29.413 0.882 RESID 439 (E): H 8.302 8.302 8.041 0.261 RESID 440 (G): N 107.589 107.589 108.908 -1.319 RESID 440 (G): CA 47.353 47.353 45.726 1.627 RESID 440 (G): H 7.518 7.518 8.140 -0.622 RESID 441 (A): N 126.673 126.673 125.767 0.906 RESID 441 (A): HA 4.180 4.180 4.181 -0.001 RESID 441 (A): CA 53.717 53.717 53.022 0.695 RESID 441 (A): CB 19.127 19.127 18.592 0.535 RESID 441 (A): H 9.114 9.114 8.484 0.630 RESID 442 (N): N 113.951 113.951 116.590 -2.639 RESID 442 (N): HA 4.655 4.655 4.710 -0.055 RESID 442 (N): CA 52.940 52.940 53.054 -0.114 RESID 442 (N): CB 39.264 39.264 39.358 -0.094 RESID 442 (N): H 8.072 8.072 7.729 0.343 RESID 443 (C): N 122.245 122.245 119.646 2.599 RESID 443 (C): HA 4.070 4.070 4.248 -0.178 RESID 443 (C): CA 60.661 60.661 60.210 0.451 RESID 443 (C): CB 31.037 31.037 28.266 2.771 RESID 443 (C): H 7.237 7.237 7.245 -0.008 RESID 444 (T): N 120.684 120.684 119.588 1.096 RESID 444 (T): HA 4.411 4.411 4.365 0.046 RESID 444 (T): CA 61.110 61.110 61.806 -0.696 RESID 444 (T): CB 68.937 68.937 68.290 0.647 RESID 444 (T): H 9.033 9.033 8.436 0.597 RESID 445 (R): N 123.977 123.977 121.770 2.207 RESID 445 (R): HA 4.329 4.329 4.513 -0.184 RESID 445 (R): CA 56.416 56.416 55.111 1.305 RESID 445 (R): CB 30.604 30.604 32.689 -2.085 RESID 445 (R): H 7.927 7.927 7.345 0.582 RESID 446 (I): N 132.203 132.203 123.346 8.857 RESID 446 (I): HA 3.609 3.609 4.261 -0.652 RESID 446 (I): CA 63.023 63.023 61.839 1.184 RESID 446 (I): CB 38.463 38.463 38.739 -0.276 RESID 446 (I): H 9.010 9.010 8.646 0.364 RESID 447 (D): N 116.309 116.309 119.392 -3.083 RESID 447 (D): HA 4.555 4.555 4.810 -0.255 RESID 447 (D): CA 52.727 52.727 53.735 -1.008 RESID 447 (D): CB 40.177 40.177 40.196 -0.019 RESID 447 (D): H 8.191 8.191 8.098 0.093 RESID 448 (C): N 121.173 121.173 119.703 1.470 RESID 448 (C): HA 3.913 3.913 4.428 -0.515 RESID 448 (C): CA 62.082 62.082 58.665 3.417 RESID 448 (C): CB 31.510 31.510 27.729 3.781 RESID 448 (C): H 7.113 7.113 7.930 -0.817 RESID 449 (L): N 128.150 128.150 127.979 0.171 RESID 449 (L): HA 4.657 4.657 4.755 -0.098 RESID 449 (L): CA 55.144 55.144 53.973 1.171 RESID 449 (L): CB 43.004 43.004 41.168 1.836 RESID 449 (L): H 8.451 8.451 8.526 -0.075 RESID 450 (F): N 120.646 120.646 119.655 0.991 RESID 450 (F): HA 4.527 4.527 4.983 -0.456 RESID 450 (F): CA 58.198 58.198 54.423 3.775 RESID 450 (F): CB 39.901 39.901 40.765 -0.864 RESID 450 (F): H 8.390 8.390 7.217 1.173 RESID 451 (G): N 104.118 104.118 108.918 -4.800 RESID 451 (G): CA 47.675 47.675 44.784 2.891 RESID 451 (G): H 8.643 8.643 8.285 0.358 RESID 452 (H): N 119.710 119.710 124.354 -4.644 RESID 452 (H): HA 4.725 4.725 4.812 -0.087 RESID 452 (H): CA 54.408 54.408 52.544 1.864 RESID 452 (H): CB 29.515 29.515 31.855 -2.340 RESID 452 (H): H 6.951 6.951 8.127 -1.176 RESID 453 (P): HA 4.291 4.291 4.393 -0.102 RESID 453 (P): CA 63.872 63.872 63.031 0.841 RESID 453 (P): CB 32.724 32.724 32.679 0.044 RESID 454 (I): N 122.942 122.942 117.975 4.967 RESID 454 (I): HA 3.787 3.787 4.223 -0.436 RESID 454 (I): CA 61.010 61.010 60.197 0.813 RESID 454 (I): CB 40.204 40.204 42.852 -2.648 RESID 454 (I): H 8.189 8.189 7.985 0.204 RESID 455 (N): N 128.496 128.496 124.671 3.825 RESID 455 (N): HA 4.641 4.641 4.710 -0.069 RESID 455 (N): CA 52.832 52.832 53.908 -1.076 RESID 455 (N): CB 36.969 36.969 38.105 -1.136 RESID 455 (N): H 8.791 8.791 8.684 0.107 RESID 456 (E): N 120.059 120.059 122.183 -2.124 RESID 456 (E): HA 4.318 4.318 4.510 -0.192 RESID 456 (E): CA 55.588 55.588 55.019 0.570 RESID 456 (E): CB 33.826 33.826 34.289 -0.463 RESID 456 (E): H 8.177 8.177 8.126 0.051 RESID 457 (D): N 124.404 124.404 122.475 1.929 RESID 457 (D): HA 4.446 4.446 5.194 -0.748 RESID 457 (D): CA 55.594 55.594 53.447 2.147 RESID 457 (D): CB 41.033 41.033 41.476 -0.443 RESID 457 (D): H 8.923 8.923 8.385 0.538 RESID 458 (C): N 125.765 125.765 123.402 2.363 RESID 458 (C): HA 3.360 3.360 4.261 -0.901 RESID 458 (C): CA 61.284 61.284 60.052 1.232 RESID 458 (C): CB 31.125 31.125 28.866 2.259 RESID 458 (C): H 9.113 9.113 8.046 1.067 RESID 459 (R): N 130.790 130.790 123.146 7.644 RESID 459 (R): HA 3.875 3.875 4.242 -0.367 RESID 459 (R): CA 58.610 58.610 58.309 0.301 RESID 459 (R): CB 29.566 29.566 30.251 -0.685 RESID 459 (R): H 8.601 8.601 8.807 -0.206 RESID 460 (F): N 119.175 119.175 117.450 1.725 RESID 460 (F): HA 4.560 4.560 4.440 0.120 RESID 460 (F): CA 58.367 58.367 58.678 -0.311 RESID 460 (F): CB 39.049 39.049 39.611 -0.562 RESID 460 (F): H 8.589 8.589 8.181 0.408 RESID 461 (G): N 107.317 107.317 106.556 0.761 RESID 461 (G): CA 47.253 47.253 45.285 1.968 RESID 461 (G): H 7.386 7.386 8.539 -1.153 RESID 462 (V): N 120.829 120.829 117.942 2.887 RESID 462 (V): HA 3.674 3.674 4.321 -0.647 RESID 462 (V): CA 64.142 64.142 62.843 1.299 RESID 462 (V): CB 32.275 32.275 31.937 0.338 RESID 462 (V): H 8.881 8.881 8.272 0.609 RESID 463 (N): N 114.923 114.923 117.785 -2.862 RESID 463 (N): HA 4.667 4.667 4.786 -0.119 RESID 463 (N): CA 53.316 53.316 53.836 -0.520 RESID 463 (N): CB 39.355 39.355 38.919 0.436 RESID 463 (N): H 7.819 7.819 8.251 -0.432 RESID 464 (C): N 121.670 121.670 121.209 0.461 RESID 464 (C): HA 3.770 3.770 3.913 -0.143 RESID 464 (C): CA 61.725 61.725 60.096 1.629 RESID 464 (C): CB 30.891 30.891 26.616 4.275 RESID 464 (C): H 7.049 7.049 8.264 -1.215 RESID 465 (K): N 131.072 131.072 127.065 4.007 RESID 465 (K): HA 4.312 4.312 4.341 -0.029 RESID 465 (K): CA 55.230 55.230 55.991 -0.761 RESID 465 (K): CB 32.794 32.794 32.381 0.413 RESID 465 (K): H 8.836 8.836 8.256 0.580 RESID 466 (N): N 119.130 119.130 117.037 2.093 RESID 466 (N): HA 4.596 4.596 4.599 -0.003 RESID 466 (N): CA 52.210 52.210 52.311 -0.101 RESID 466 (N): CB 38.827 38.827 40.354 -1.527 RESID 466 (N): H 7.660 7.660 7.704 -0.044 RESID 467 (I): N 125.111 125.111 118.591 6.520 RESID 467 (I): HA 3.539 3.539 4.199 -0.660 RESID 467 (I): CA 64.493 64.493 60.822 3.671 RESID 467 (I): CB 38.068 38.068 38.473 -0.405 RESID 467 (I): H 8.475 8.475 7.666 0.809 RESID 468 (Y): N 118.920 118.920 117.491 1.429 RESID 468 (Y): HA 4.538 4.538 4.774 -0.236 RESID 468 (Y): CA 57.003 57.003 55.109 1.894 RESID 468 (Y): CB 37.716 37.716 36.792 0.924 RESID 468 (Y): H 7.462 7.462 7.043 0.419 RESID 469 (C): N 122.658 122.658 121.139 1.519 RESID 469 (C): HA 4.009 4.009 4.507 -0.498 RESID 469 (C): CA 62.039 62.039 58.146 3.893 RESID 469 (C): CB 31.455 31.455 27.989 3.466 RESID 469 (C): H 7.305 7.305 8.204 -0.899 RESID 470 (L): N 130.238 130.238 127.236 3.002 RESID 470 (L): HA 4.353 4.353 4.425 -0.072 RESID 470 (L): CA 55.947 55.947 54.365 1.582 RESID 470 (L): CB 42.125 42.125 41.514 0.611 RESID 470 (L): H 9.002 9.002 8.250 0.752 RESID 471 (F): N 120.946 120.946 117.605 3.341 RESID 471 (F): HA 4.576 4.576 4.486 0.090 RESID 471 (F): CA 59.242 59.242 55.555 3.687 RESID 471 (F): CB 39.865 39.865 40.375 -0.510 RESID 471 (F): H 8.519 8.519 7.009 1.510 RESID 472 (R): N 116.975 116.975 120.599 -3.624 RESID 472 (R): HA 4.331 4.331 4.331 0.000 RESID 472 (R): CA 56.933 56.933 54.286 2.647 RESID 472 (R): CB 31.822 31.822 31.597 0.225 RESID 472 (R): H 8.417 8.417 8.710 -0.293 RESID 473 (H): N 118.809 118.809 122.861 -4.052 RESID 473 (H): HA 4.991 4.991 4.829 0.162 RESID 473 (H): CA 55.311 55.311 53.687 1.624 RESID 473 (H): CB 30.613 30.613 30.620 -0.007 RESID 473 (H): H 8.499 8.499 8.382 0.117 RESID 474 (P): HA 4.742 4.742 4.559 0.183 RESID 474 (P): CA 61.250 61.250 61.999 -0.749 RESID 474 (P): CB 30.743 30.743 31.210 -0.467 RESID 475 (P): HA 4.279 4.279 4.404 -0.125 RESID 475 (P): CA 63.941 63.941 63.287 0.654 RESID 475 (P): CB 32.122 32.122 31.509 0.614 RESID 476 (G): N 106.525 106.525 111.922 -5.397 RESID 476 (G): CA 45.142 45.142 44.859 0.283 RESID 476 (G): H 8.359 8.359 8.805 -0.446 RESID 477 (R): N 121.516 121.516 118.883 2.633 RESID 477 (R): HA 4.223 4.223 4.563 -0.340 RESID 477 (R): CA 57.021 57.021 55.979 1.042 RESID 477 (R): CB 31.388 31.388 31.635 -0.247 RESID 477 (R): H 7.255 7.255 7.781 -0.526 RESID 478 (V): N 128.411 128.411 117.644 10.767 RESID 478 (V): HA 4.054 4.054 4.226 -0.172 RESID 478 (V): CA 61.925 61.925 62.242 -0.317 RESID 478 (V): CB 33.788 33.788 34.497 -0.709 RESID 478 (V): H 8.569 8.569 8.256 0.313 RESID 479 (L): N 127.195 127.195 122.483 4.712 RESID 479 (L): HA 4.462 4.462 4.758 -0.296 RESID 479 (L): CA 52.474 52.474 52.251 0.223 RESID 479 (L): CB 42.068 42.068 43.928 -1.860 RESID 479 (L): H 8.338 8.338 8.082 0.256 RESID 480 (P): HA 4.251 4.251 4.369 -0.118 RESID 480 (P): CA 63.072 63.072 62.882 0.190 RESID 480 (P): CB 32.313 32.313 32.174 0.139 RESID 481 (E): N 120.828 120.828 119.636 1.192 RESID 481 (E): HA 4.089 4.089 4.026 0.063 RESID 481 (E): CA 56.521 56.521 57.124 -0.603 RESID 481 (E): CB 31.032 31.032 30.196 0.836 RESID 481 (E): H 8.328 8.328 8.624 -0.296 RESID 482 (K): N 123.778 123.778 124.358 -0.580 RESID 482 (K): HA 4.166 4.166 4.402 -0.236 RESID 482 (K): CA 56.581 56.581 55.514 1.067 RESID 482 (K): CB 33.279 33.279 33.235 0.044 RESID 482 (K): H 8.332 8.332 8.589 -0.257 N HA C CA CB H RESID 406 (L): 3.895 -0.432 ----- 1.324 -2.175 0.695 RESID 407 (G): 0.951 ----- ----- 0.669 ----- 0.064 RESID 408 (S): -5.196 -0.408 ----- 0.817 -0.945 -0.294 RESID 409 (E): 3.435 -0.259 ----- 0.238 1.017 -0.007 RESID 410 (K): -2.573 -0.162 ----- 0.359 0.874 -0.282 RESID 411 (S): -1.003 -0.101 ----- -0.549 0.790 0.548 RESID 412 (L): 0.239 -0.592 ----- 1.504 2.392 -0.039 RESID 413 (E): 1.866 -0.732 ----- 2.709 -1.790 0.196 RESID 414 (Q): 5.509 -0.995 ----- 0.862 -1.997 0.001 RESID 415 (C): 5.422 -0.571 ----- 0.416 2.007 0.895 RESID 416 (K): 7.651 -0.963 ----- 1.575 0.102 -0.200 RESID 417 (F): 0.846 -0.045 ----- 0.193 -1.065 0.957 RESID 418 (G): -1.660 ----- ----- 1.279 ----- -1.035 RESID 419 (T): -0.142 -0.565 ----- 2.207 0.591 0.470 RESID 420 (H): -2.926 0.062 ----- -1.158 -0.840 0.059 RESID 421 (C): 2.146 -0.661 ----- 2.856 4.053 -1.205 RESID 422 (T): -2.251 -0.095 ----- 0.117 1.152 0.251 RESID 423 (N): 1.954 -0.181 ----- -0.765 -2.264 -0.027 RESID 424 (K): 4.728 -0.177 ----- 1.039 -0.580 0.350 RESID 425 (R): -0.946 -0.210 ----- -0.164 -0.597 0.022 RESID 426 (C): 2.797 -0.586 ----- 1.853 2.526 -0.826 RESID 427 (K): 1.156 0.063 ----- 1.623 2.086 0.143 RESID 428 (Y): 6.708 0.053 ----- 1.686 -1.355 0.900 RESID 429 (R): -0.945 -0.077 ----- 3.775 1.141 -0.000 RESID 430 (H): -0.794 -0.296 ----- 1.650 -3.035 -0.595 RESID 431 (A): 0.170 -0.459 ----- 0.055 -1.337 -0.750 RESID 432 (R): -1.940 -0.328 ----- -0.604 1.036 -0.444 RESID 433 (S): -2.136 -0.038 ----- -0.595 -0.611 -0.347 RESID 434 (H): 3.562 -0.226 ----- 1.813 0.819 -0.207 RESID 435 (I): 0.292 -0.359 ----- 2.127 1.296 -0.123 RESID 436 (M): 0.750 -0.626 ----- -1.230 -1.886 -0.022 RESID 437 (C): 8.645 -1.687 ----- 3.357 1.677 0.880 RESID 438 (R): 4.789 -0.287 ----- 0.586 0.188 -0.553 RESID 439 (E): -0.179 -0.082 ----- 1.487 0.882 0.261 RESID 440 (G): -1.319 ----- ----- 1.627 ----- -0.622 RESID 441 (A): 0.906 -0.001 ----- 0.695 0.535 0.630 RESID 442 (N): -2.639 -0.055 ----- -0.114 -0.094 0.343 RESID 443 (C): 2.599 -0.178 ----- 0.451 2.771 -0.008 RESID 444 (T): 1.096 0.046 ----- -0.696 0.647 0.597 RESID 445 (R): 2.207 -0.184 ----- 1.305 -2.085 0.582 RESID 446 (I): 8.857 -0.652 ----- 1.184 -0.276 0.364 RESID 447 (D): -3.083 -0.255 ----- -1.008 -0.019 0.093 RESID 448 (C): 1.470 -0.515 ----- 3.417 3.781 -0.817 RESID 449 (L): 0.171 -0.098 ----- 1.171 1.836 -0.075 RESID 450 (F): 0.991 -0.456 ----- 3.775 -0.864 1.173 RESID 451 (G): -4.800 ----- ----- 2.891 ----- 0.358 RESID 452 (H): -4.644 -0.087 ----- 1.864 -2.340 -1.176 RESID 453 (P): ----- -0.102 ----- 0.841 0.044 ----- RESID 454 (I): 4.967 -0.436 ----- 0.813 -2.648 0.204 RESID 455 (N): 3.825 -0.069 ----- -1.076 -1.136 0.107 RESID 456 (E): -2.124 -0.192 ----- 0.570 -0.463 0.051 RESID 457 (D): 1.929 -0.748 ----- 2.147 -0.443 0.538 RESID 458 (C): 2.363 -0.901 ----- 1.232 2.259 1.067 RESID 459 (R): 7.644 -0.367 ----- 0.301 -0.685 -0.206 RESID 460 (F): 1.725 0.120 ----- -0.311 -0.562 0.408 RESID 461 (G): 0.761 ----- ----- 1.968 ----- -1.153 RESID 462 (V): 2.887 -0.647 ----- 1.299 0.338 0.609 RESID 463 (N): -2.862 -0.119 ----- -0.520 0.436 -0.432 RESID 464 (C): 0.461 -0.143 ----- 1.629 4.275 -1.215 RESID 465 (K): 4.007 -0.029 ----- -0.761 0.413 0.580 RESID 466 (N): 2.093 -0.003 ----- -0.101 -1.527 -0.044 RESID 467 (I): 6.520 -0.660 ----- 3.671 -0.405 0.809 RESID 468 (Y): 1.429 -0.236 ----- 1.894 0.924 0.419 RESID 469 (C): 1.519 -0.498 ----- 3.893 3.466 -0.899 RESID 470 (L): 3.002 -0.072 ----- 1.582 0.611 0.752 RESID 471 (F): 3.341 0.090 ----- 3.687 -0.510 1.510 RESID 472 (R): -3.624 0.000 ----- 2.647 0.225 -0.293 RESID 473 (H): -4.052 0.162 ----- 1.624 -0.007 0.117 RESID 474 (P): ----- 0.183 ----- -0.749 -0.467 ----- RESID 475 (P): ----- -0.125 ----- 0.654 0.614 ----- RESID 476 (G): -5.397 ----- ----- 0.283 ----- -0.446 RESID 477 (R): 2.633 -0.340 ----- 1.042 -0.247 -0.526 RESID 478 (V): 10.767 -0.172 ----- -0.317 -0.709 0.313 RESID 479 (L): 4.712 -0.296 ----- 0.223 -1.860 0.256 RESID 480 (P): ----- -0.118 ----- 0.190 0.139 ----- RESID 481 (E): 1.192 0.063 ----- -0.603 0.836 -0.296 RESID 482 (K): -0.580 -0.236 ----- 1.067 0.044 -0.257 DATA CS_STAT_INFO N RMS: 3.685 ppm Count: 73 Average Difference: -1.312 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 84 Average Difference: 0.230 +/- 0.345 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: 1.646 ppm Count: 78 Average Difference: -1.013 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 72 Average Difference: -0.157 +/- 1.576 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 73 Average Difference: -0.043 +/- 0.596 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.585 -0.229 RESID 405 (P): CA 63.329 63.329 62.994 0.335 RESID 405 (P): CB 32.603 32.603 31.559 1.044 RESID 406 (L): N 122.497 122.497 125.618 -3.121 RESID 406 (L): HA 4.231 4.231 4.587 -0.356 RESID 406 (L): CA 55.838 55.838 54.904 0.934 RESID 406 (L): CB 42.529 42.529 44.073 -1.544 RESID 406 (L): H 8.571 8.571 8.146 0.425 RESID 407 (G): N 110.132 110.132 112.243 -2.111 RESID 407 (G): CA 45.746 45.746 44.494 1.252 RESID 407 (G): H 8.504 8.504 8.551 -0.047 RESID 408 (S): N 114.820 114.820 114.699 0.121 RESID 408 (S): HA 4.321 4.321 4.593 -0.272 RESID 408 (S): CA 58.629 58.629 57.651 0.978 RESID 408 (S): CB 64.171 64.171 64.235 -0.064 RESID 408 (S): H 8.087 8.087 8.212 -0.125 RESID 409 (E): N 122.539 122.539 120.445 2.094 RESID 409 (E): HA 4.137 4.137 4.472 -0.335 RESID 409 (E): CA 57.076 57.076 56.780 0.296 RESID 409 (E): CB 30.420 30.420 29.567 0.853 RESID 409 (E): H 8.483 8.483 8.492 -0.009 RESID 410 (K): N 120.141 120.141 121.165 -1.024 RESID 410 (K): HA 4.332 4.332 4.464 -0.132 RESID 410 (K): CA 56.279 56.279 56.145 0.134 RESID 410 (K): CB 33.875 33.875 32.834 1.041 RESID 410 (K): H 7.997 7.997 8.290 -0.293 RESID 411 (S): N 114.672 114.672 115.679 -1.007 RESID 411 (S): HA 4.542 4.542 4.513 0.029 RESID 411 (S): CA 56.092 56.092 56.687 -0.595 RESID 411 (S): CB 65.009 65.009 64.208 0.801 RESID 411 (S): H 8.214 8.214 7.804 0.410 RESID 412 (L): N 122.535 122.535 121.968 0.567 RESID 412 (L): HA 3.938 3.938 4.570 -0.632 RESID 412 (L): CA 55.495 55.495 53.858 1.637 RESID 412 (L): CB 42.864 42.864 40.719 2.145 RESID 412 (L): H 8.487 8.487 8.548 -0.061 RESID 413 (E): N 121.582 121.582 119.450 2.132 RESID 413 (E): HA 3.804 3.804 4.467 -0.663 RESID 413 (E): CA 57.749 57.749 55.565 2.184 RESID 413 (E): CB 29.807 29.807 31.640 -1.833 RESID 413 (E): H 8.483 8.483 8.194 0.289 RESID 414 (Q): N 124.052 124.052 118.684 5.368 RESID 414 (Q): HA 3.768 3.768 4.750 -0.982 RESID 414 (Q): CA 55.415 55.415 54.641 0.774 RESID 414 (Q): CB 29.918 29.918 31.549 -1.631 RESID 414 (Q): H 8.475 8.475 8.515 -0.040 RESID 415 (C): N 129.067 129.067 124.588 4.479 RESID 415 (C): HA 3.668 3.668 4.223 -0.555 RESID 415 (C): CA 61.173 61.173 60.751 0.422 RESID 415 (C): CB 30.342 30.342 28.393 1.948 RESID 415 (C): H 9.290 9.290 8.395 0.895 RESID 416 (K): N 129.282 129.282 121.251 8.031 RESID 416 (K): HA 3.814 3.814 4.710 -0.896 RESID 416 (K): CA 58.772 58.772 56.689 2.083 RESID 416 (K): CB 32.186 32.186 32.308 -0.122 RESID 416 (K): H 8.623 8.623 8.688 -0.065 RESID 417 (F): N 119.338 119.338 117.867 1.471 RESID 417 (F): HA 4.613 4.613 4.704 -0.091 RESID 417 (F): CA 58.971 58.971 58.568 0.403 RESID 417 (F): CB 39.352 39.352 40.480 -1.128 RESID 417 (F): H 8.603 8.603 7.605 0.998 RESID 418 (G): N 107.206 107.206 109.061 -1.855 RESID 418 (G): CA 47.937 47.937 46.378 1.559 RESID 418 (G): H 7.472 7.472 8.389 -0.917 RESID 419 (T): N 117.234 117.234 116.394 0.840 RESID 419 (T): HA 4.002 4.002 4.533 -0.531 RESID 419 (T): CA 63.842 63.842 61.584 2.258 RESID 419 (T): CB 68.778 68.778 68.470 0.308 RESID 419 (T): H 8.740 8.740 8.426 0.314 RESID 420 (H): N 118.028 118.028 120.864 -2.836 RESID 420 (H): HA 4.581 4.581 4.545 0.036 RESID 420 (H): CA 55.612 55.612 56.575 -0.963 RESID 420 (H): CB 29.751 29.751 30.746 -0.995 RESID 420 (H): H 8.059 8.059 7.956 0.103 RESID 421 (C): N 122.824 122.824 120.694 2.130 RESID 421 (C): HA 3.849 3.849 4.572 -0.723 RESID 421 (C): CA 61.733 61.733 58.819 2.914 RESID 421 (C): CB 30.570 30.570 26.479 4.091 RESID 421 (C): H 7.288 7.288 8.549 -1.261 RESID 422 (T): N 119.018 119.018 121.911 -2.893 RESID 422 (T): HA 4.348 4.348 4.435 -0.087 RESID 422 (T): CA 61.292 61.292 61.263 0.029 RESID 422 (T): CB 69.612 69.612 68.419 1.193 RESID 422 (T): H 8.435 8.435 8.232 0.203 RESID 423 (N): N 121.923 121.923 120.007 1.916 RESID 423 (N): HA 4.690 4.690 4.878 -0.188 RESID 423 (N): CA 52.203 52.203 52.819 -0.616 RESID 423 (N): CB 38.747 38.747 40.828 -2.081 RESID 423 (N): H 7.924 7.924 7.993 -0.069 RESID 424 (K): N 127.775 127.775 123.206 4.569 RESID 424 (K): HA 3.922 3.922 4.174 -0.252 RESID 424 (K): CA 58.647 58.647 57.770 0.877 RESID 424 (K): CB 32.289 32.289 33.010 -0.721 RESID 424 (K): H 9.094 9.094 8.669 0.425 RESID 425 (R): N 116.206 116.206 117.642 -1.436 RESID 425 (R): HA 4.270 4.270 4.573 -0.303 RESID 425 (R): CA 54.832 54.832 55.020 -0.188 RESID 425 (R): CB 29.549 29.549 29.908 -0.359 RESID 425 (R): H 7.825 7.825 7.823 0.002 RESID 426 (C): N 123.387 123.387 120.210 3.177 RESID 426 (C): HA 3.867 3.867 4.539 -0.672 RESID 426 (C): CA 62.205 62.205 60.336 1.869 RESID 426 (C): CB 30.940 30.940 28.407 2.533 RESID 426 (C): H 7.273 7.273 8.361 -1.088 RESID 427 (K): N 128.443 128.443 129.126 -0.683 RESID 427 (K): HA 4.299 4.299 4.284 0.015 RESID 427 (K): CA 57.047 57.047 55.646 1.401 RESID 427 (K): CB 33.275 33.275 31.882 1.393 RESID 427 (K): H 8.525 8.525 8.418 0.107 RESID 428 (Y): N 123.059 123.059 116.152 6.907 RESID 428 (Y): HA 4.569 4.569 4.507 0.062 RESID 428 (Y): CA 58.470 58.470 56.767 1.704 RESID 428 (Y): CB 39.830 39.830 40.946 -1.116 RESID 428 (Y): H 8.066 8.066 7.179 0.887 RESID 429 (R): N 116.840 116.840 117.367 -0.527 RESID 429 (R): HA 4.429 4.429 4.513 -0.084 RESID 429 (R): CA 58.979 58.979 54.839 4.140 RESID 429 (R): CB 33.073 33.073 31.949 1.124 RESID 429 (R): H 8.275 8.275 8.434 -0.159 RESID 430 (H): N 117.522 117.522 118.885 -1.363 RESID 430 (H): HA 4.553 4.553 4.848 -0.295 RESID 430 (H): CA 56.912 56.912 55.228 1.684 RESID 430 (H): CB 30.715 30.715 33.946 -3.231 RESID 430 (H): H 8.154 8.154 8.812 -0.658 RESID 431 (A): N 126.087 126.087 126.389 -0.302 RESID 431 (A): HA 4.106 4.106 4.552 -0.446 RESID 431 (A): CA 51.833 51.833 51.697 0.136 RESID 431 (A): CB 18.291 18.291 19.623 -1.332 RESID 431 (A): H 8.061 8.061 8.812 -0.751 RESID 432 (R): N 121.538 121.538 123.892 -2.354 RESID 432 (R): HA 4.280 4.280 4.544 -0.264 RESID 432 (R): CA 55.492 55.492 56.225 -0.733 RESID 432 (R): CB 31.353 31.353 30.378 0.976 RESID 432 (R): H 8.630 8.630 8.906 -0.277 RESID 433 (S): N 112.439 112.439 114.044 -1.605 RESID 433 (S): HA 4.463 4.463 4.500 -0.037 RESID 433 (S): CA 56.566 56.566 57.322 -0.756 RESID 433 (S): CB 64.803 64.803 65.137 -0.334 RESID 433 (S): H 7.450 7.450 7.805 -0.355 RESID 434 (H): N 121.494 121.494 118.000 3.494 RESID 434 (H): HA 4.279 4.279 4.487 -0.208 RESID 434 (H): CA 56.955 56.955 55.216 1.739 RESID 434 (H): CB 29.834 29.834 28.933 0.901 RESID 434 (H): H 8.132 8.132 8.331 -0.199 RESID 435 (I): N 123.851 123.851 123.410 0.441 RESID 435 (I): HA 3.506 3.506 3.880 -0.374 RESID 435 (I): CA 61.345 61.345 59.230 2.115 RESID 435 (I): CB 37.765 37.765 36.591 1.174 RESID 435 (I): H 7.858 7.858 7.959 -0.101 RESID 436 (M): N 125.294 125.294 124.584 0.710 RESID 436 (M): HA 4.050 4.050 4.704 -0.654 RESID 436 (M): CA 54.733 54.733 56.125 -1.392 RESID 436 (M): CB 31.934 31.934 33.847 -1.913 RESID 436 (M): H 8.317 8.317 8.380 -0.063 RESID 437 (C): N 127.958 127.958 119.139 8.819 RESID 437 (C): HA 3.389 3.389 5.113 -1.724 RESID 437 (C): CA 61.544 61.544 58.272 3.272 RESID 437 (C): CB 31.325 31.325 29.865 1.460 RESID 437 (C): H 9.255 9.255 8.401 0.854 RESID 438 (R): N 131.582 131.582 126.246 5.336 RESID 438 (R): HA 3.887 3.887 4.126 -0.239 RESID 438 (R): CA 59.466 59.466 59.014 0.452 RESID 438 (R): CB 30.251 30.251 30.076 0.175 RESID 438 (R): H 8.645 8.645 9.195 -0.550 RESID 439 (E): N 117.530 117.530 118.880 -1.350 RESID 439 (E): HA 4.284 4.284 4.295 -0.011 RESID 439 (E): CA 57.440 57.440 56.094 1.346 RESID 439 (E): CB 30.295 30.295 29.547 0.747 RESID 439 (E): H 8.302 8.302 8.257 0.045 RESID 440 (G): N 107.589 107.589 108.229 -0.640 RESID 440 (G): CA 47.353 47.353 45.753 1.600 RESID 440 (G): H 7.518 7.518 7.997 -0.479 RESID 441 (A): N 126.673 126.673 125.771 0.902 RESID 441 (A): HA 4.180 4.180 4.253 -0.073 RESID 441 (A): CA 53.717 53.717 52.903 0.814 RESID 441 (A): CB 19.127 19.127 18.651 0.477 RESID 441 (A): H 9.114 9.114 8.566 0.548 RESID 442 (N): N 113.951 113.951 115.696 -1.745 RESID 442 (N): HA 4.655 4.655 4.814 -0.159 RESID 442 (N): CA 52.940 52.940 53.593 -0.653 RESID 442 (N): CB 39.264 39.264 39.484 -0.220 RESID 442 (N): H 8.072 8.072 7.706 0.366 RESID 443 (C): N 122.245 122.245 118.596 3.649 RESID 443 (C): HA 4.070 4.070 4.193 -0.123 RESID 443 (C): CA 60.661 60.661 60.106 0.555 RESID 443 (C): CB 31.037 31.037 27.809 3.228 RESID 443 (C): H 7.237 7.237 7.411 -0.174 RESID 444 (T): N 120.684 120.684 116.292 4.392 RESID 444 (T): HA 4.411 4.411 4.386 0.025 RESID 444 (T): CA 61.110 61.110 61.728 -0.618 RESID 444 (T): CB 68.937 68.937 69.088 -0.151 RESID 444 (T): H 9.033 9.033 8.448 0.585 RESID 445 (R): N 123.977 123.977 120.682 3.295 RESID 445 (R): HA 4.329 4.329 4.482 -0.153 RESID 445 (R): CA 56.416 56.416 55.029 1.387 RESID 445 (R): CB 30.604 30.604 32.484 -1.880 RESID 445 (R): H 7.927 7.927 7.572 0.355 RESID 446 (I): N 132.203 132.203 122.965 9.238 RESID 446 (I): HA 3.609 3.609 4.336 -0.727 RESID 446 (I): CA 63.023 63.023 61.888 1.135 RESID 446 (I): CB 38.463 38.463 39.020 -0.557 RESID 446 (I): H 9.010 9.010 8.674 0.336 RESID 447 (D): N 116.309 116.309 117.953 -1.644 RESID 447 (D): HA 4.555 4.555 4.627 -0.072 RESID 447 (D): CA 52.727 52.727 52.617 0.110 RESID 447 (D): CB 40.177 40.177 39.087 1.090 RESID 447 (D): H 8.191 8.191 8.143 0.048 RESID 448 (C): N 121.173 121.173 119.841 1.332 RESID 448 (C): HA 3.913 3.913 4.388 -0.475 RESID 448 (C): CA 62.082 62.082 59.599 2.482 RESID 448 (C): CB 31.510 31.510 27.321 4.189 RESID 448 (C): H 7.113 7.113 7.976 -0.863 RESID 449 (L): N 128.150 128.150 127.548 0.602 RESID 449 (L): HA 4.657 4.657 4.683 -0.026 RESID 449 (L): CA 55.144 55.144 54.278 0.866 RESID 449 (L): CB 43.004 43.004 41.962 1.042 RESID 449 (L): H 8.451 8.451 8.412 0.039 RESID 450 (F): N 120.646 120.646 118.819 1.827 RESID 450 (F): HA 4.527 4.527 4.874 -0.347 RESID 450 (F): CA 58.198 58.198 55.019 3.179 RESID 450 (F): CB 39.901 39.901 41.145 -1.244 RESID 450 (F): H 8.390 8.390 7.204 1.186 RESID 451 (G): N 104.118 104.118 109.027 -4.909 RESID 451 (G): CA 47.675 47.675 44.800 2.874 RESID 451 (G): H 8.643 8.643 8.326 0.317 RESID 452 (H): N 119.710 119.710 124.333 -4.623 RESID 452 (H): HA 4.725 4.725 4.806 -0.081 RESID 452 (H): CA 54.408 54.408 52.417 1.991 RESID 452 (H): CB 29.515 29.515 31.880 -2.365 RESID 452 (H): H 6.951 6.951 8.119 -1.168 RESID 453 (P): HA 4.291 4.291 4.376 -0.085 RESID 453 (P): CA 63.872 63.872 63.036 0.836 RESID 453 (P): CB 32.724 32.724 32.604 0.120 RESID 454 (I): N 122.942 122.942 118.372 4.570 RESID 454 (I): HA 3.787 3.787 4.267 -0.480 RESID 454 (I): CA 61.010 61.010 60.245 0.765 RESID 454 (I): CB 40.204 40.204 42.787 -2.583 RESID 454 (I): H 8.189 8.189 7.879 0.310 RESID 455 (N): N 128.496 128.496 123.639 4.857 RESID 455 (N): HA 4.641 4.641 4.673 -0.032 RESID 455 (N): CA 52.832 52.832 53.922 -1.089 RESID 455 (N): CB 36.969 36.969 38.500 -1.531 RESID 455 (N): H 8.791 8.791 8.644 0.147 RESID 456 (E): N 120.059 120.059 123.053 -2.994 RESID 456 (E): HA 4.318 4.318 4.480 -0.162 RESID 456 (E): CA 55.588 55.588 55.061 0.527 RESID 456 (E): CB 33.826 33.826 34.374 -0.548 RESID 456 (E): H 8.177 8.177 8.142 0.035 RESID 457 (D): N 124.404 124.404 122.431 1.973 RESID 457 (D): HA 4.446 4.446 5.205 -0.759 RESID 457 (D): CA 55.594 55.594 53.315 2.279 RESID 457 (D): CB 41.033 41.033 41.296 -0.263 RESID 457 (D): H 8.923 8.923 8.396 0.527 RESID 458 (C): N 125.765 125.765 123.144 2.621 RESID 458 (C): HA 3.360 3.360 4.202 -0.842 RESID 458 (C): CA 61.284 61.284 60.083 1.201 RESID 458 (C): CB 31.125 31.125 28.724 2.401 RESID 458 (C): H 9.113 9.113 8.049 1.064 RESID 459 (R): N 130.790 130.790 123.379 7.411 RESID 459 (R): HA 3.875 3.875 4.281 -0.406 RESID 459 (R): CA 58.610 58.610 58.030 0.580 RESID 459 (R): CB 29.566 29.566 30.292 -0.726 RESID 459 (R): H 8.601 8.601 8.855 -0.254 RESID 460 (F): N 119.175 119.175 118.057 1.118 RESID 460 (F): HA 4.560 4.560 4.426 0.134 RESID 460 (F): CA 58.367 58.367 58.684 -0.316 RESID 460 (F): CB 39.049 39.049 39.916 -0.867 RESID 460 (F): H 8.589 8.589 8.004 0.585 RESID 461 (G): N 107.317 107.317 106.265 1.052 RESID 461 (G): CA 47.253 47.253 45.281 1.972 RESID 461 (G): H 7.386 7.386 8.538 -1.152 RESID 462 (V): N 120.829 120.829 119.665 1.164 RESID 462 (V): HA 3.674 3.674 4.302 -0.628 RESID 462 (V): CA 64.142 64.142 62.124 2.018 RESID 462 (V): CB 32.275 32.275 31.427 0.848 RESID 462 (V): H 8.881 8.881 8.400 0.481 RESID 463 (N): N 114.923 114.923 117.333 -2.410 RESID 463 (N): HA 4.667 4.667 4.749 -0.082 RESID 463 (N): CA 53.316 53.316 53.934 -0.618 RESID 463 (N): CB 39.355 39.355 38.889 0.466 RESID 463 (N): H 7.819 7.819 8.012 -0.193 RESID 464 (C): N 121.670 121.670 121.177 0.493 RESID 464 (C): HA 3.770 3.770 3.919 -0.149 RESID 464 (C): CA 61.725 61.725 60.131 1.594 RESID 464 (C): CB 30.891 30.891 26.534 4.357 RESID 464 (C): H 7.049 7.049 8.250 -1.201 RESID 465 (K): N 131.072 131.072 126.524 4.548 RESID 465 (K): HA 4.312 4.312 4.406 -0.094 RESID 465 (K): CA 55.230 55.230 55.948 -0.718 RESID 465 (K): CB 32.794 32.794 32.388 0.406 RESID 465 (K): H 8.836 8.836 8.311 0.525 RESID 466 (N): N 119.130 119.130 117.553 1.577 RESID 466 (N): HA 4.596 4.596 4.528 0.068 RESID 466 (N): CA 52.210 52.210 51.729 0.481 RESID 466 (N): CB 38.827 38.827 39.676 -0.849 RESID 466 (N): H 7.660 7.660 7.595 0.065 RESID 467 (I): N 125.111 125.111 119.461 5.650 RESID 467 (I): HA 3.539 3.539 4.189 -0.650 RESID 467 (I): CA 64.493 64.493 61.055 3.438 RESID 467 (I): CB 38.068 38.068 38.273 -0.205 RESID 467 (I): H 8.475 8.475 7.779 0.696 RESID 468 (Y): N 118.920 118.920 117.410 1.510 RESID 468 (Y): HA 4.538 4.538 4.778 -0.240 RESID 468 (Y): CA 57.003 57.003 55.209 1.794 RESID 468 (Y): CB 37.716 37.716 36.814 0.902 RESID 468 (Y): H 7.462 7.462 7.020 0.442 RESID 469 (C): N 122.658 122.658 121.154 1.504 RESID 469 (C): HA 4.009 4.009 4.534 -0.525 RESID 469 (C): CA 62.039 62.039 58.129 3.910 RESID 469 (C): CB 31.455 31.455 28.080 3.375 RESID 469 (C): H 7.305 7.305 8.209 -0.904 RESID 470 (L): N 130.238 130.238 127.170 3.068 RESID 470 (L): HA 4.353 4.353 4.412 -0.059 RESID 470 (L): CA 55.947 55.947 54.283 1.664 RESID 470 (L): CB 42.125 42.125 41.448 0.677 RESID 470 (L): H 9.002 9.002 8.257 0.745 RESID 471 (F): N 120.946 120.946 117.951 2.995 RESID 471 (F): HA 4.576 4.576 4.494 0.082 RESID 471 (F): CA 59.242 59.242 55.587 3.655 RESID 471 (F): CB 39.865 39.865 40.630 -0.765 RESID 471 (F): H 8.519 8.519 7.014 1.505 RESID 472 (R): N 116.975 116.975 120.413 -3.438 RESID 472 (R): HA 4.331 4.331 4.322 0.009 RESID 472 (R): CA 56.933 56.933 54.619 2.314 RESID 472 (R): CB 31.822 31.822 31.386 0.436 RESID 472 (R): H 8.417 8.417 8.803 -0.387 RESID 473 (H): N 118.809 118.809 123.203 -4.394 RESID 473 (H): HA 4.991 4.991 4.810 0.181 RESID 473 (H): CA 55.311 55.311 54.259 1.052 RESID 473 (H): CB 30.613 30.613 30.675 -0.062 RESID 473 (H): H 8.499 8.499 8.399 0.100 RESID 474 (P): HA 4.742 4.742 4.580 0.162 RESID 474 (P): CA 61.250 61.250 61.981 -0.731 RESID 474 (P): CB 30.743 30.743 31.158 -0.415 RESID 475 (P): HA 4.279 4.279 4.401 -0.122 RESID 475 (P): CA 63.941 63.941 63.344 0.597 RESID 475 (P): CB 32.122 32.122 31.418 0.704 RESID 476 (G): N 106.525 106.525 112.167 -5.642 RESID 476 (G): CA 45.142 45.142 44.854 0.288 RESID 476 (G): H 8.359 8.359 8.804 -0.445 RESID 477 (R): N 121.516 121.516 119.330 2.186 RESID 477 (R): HA 4.223 4.223 4.451 -0.228 RESID 477 (R): CA 57.021 57.021 55.616 1.405 RESID 477 (R): CB 31.388 31.388 31.486 -0.098 RESID 477 (R): H 7.255 7.255 7.733 -0.478 RESID 478 (V): N 128.411 128.411 117.576 10.835 RESID 478 (V): HA 4.054 4.054 4.220 -0.166 RESID 478 (V): CA 61.925 61.925 62.171 -0.246 RESID 478 (V): CB 33.788 33.788 33.696 0.092 RESID 478 (V): H 8.569 8.569 8.289 0.280 RESID 479 (L): N 127.195 127.195 122.002 5.193 RESID 479 (L): HA 4.462 4.462 4.810 -0.348 RESID 479 (L): CA 52.474 52.474 52.535 -0.061 RESID 479 (L): CB 42.068 42.068 44.866 -2.798 RESID 479 (L): H 8.338 8.338 8.339 -0.001 RESID 480 (P): HA 4.251 4.251 4.429 -0.178 RESID 480 (P): CA 63.072 63.072 62.980 0.092 RESID 480 (P): CB 32.313 32.313 31.815 0.498 RESID 481 (E): N 120.828 120.828 123.647 -2.819 RESID 481 (E): HA 4.089 4.089 4.471 -0.382 RESID 481 (E): CA 56.521 56.521 55.852 0.669 RESID 481 (E): CB 31.032 31.032 31.626 -0.594 RESID 481 (E): H 8.328 8.328 8.508 -0.180 RESID 482 (K): N 123.778 123.778 124.780 -1.002 RESID 482 (K): HA 4.166 4.166 4.568 -0.402 RESID 482 (K): CA 56.581 56.581 56.344 0.236 RESID 482 (K): CB 33.279 33.279 32.513 0.766 RESID 482 (K): H 8.332 8.332 8.641 -0.309 N HA C CA CB H RESID 406 (L): -3.121 -0.356 ----- 0.934 -1.544 0.425 RESID 407 (G): -2.111 ----- ----- 1.252 ----- -0.047 RESID 408 (S): 0.121 -0.272 ----- 0.978 -0.064 -0.125 RESID 409 (E): 2.094 -0.335 ----- 0.296 0.853 -0.009 RESID 410 (K): -1.024 -0.132 ----- 0.134 1.041 -0.293 RESID 411 (S): -1.007 0.029 ----- -0.595 0.801 0.410 RESID 412 (L): 0.567 -0.632 ----- 1.637 2.145 -0.061 RESID 413 (E): 2.132 -0.663 ----- 2.184 -1.833 0.289 RESID 414 (Q): 5.368 -0.982 ----- 0.774 -1.631 -0.040 RESID 415 (C): 4.479 -0.555 ----- 0.422 1.948 0.895 RESID 416 (K): 8.031 -0.896 ----- 2.083 -0.122 -0.065 RESID 417 (F): 1.471 -0.091 ----- 0.403 -1.128 0.998 RESID 418 (G): -1.855 ----- ----- 1.559 ----- -0.917 RESID 419 (T): 0.840 -0.531 ----- 2.258 0.308 0.314 RESID 420 (H): -2.836 0.036 ----- -0.963 -0.995 0.103 RESID 421 (C): 2.130 -0.723 ----- 2.914 4.091 -1.261 RESID 422 (T): -2.893 -0.087 ----- 0.029 1.193 0.203 RESID 423 (N): 1.916 -0.188 ----- -0.616 -2.081 -0.069 RESID 424 (K): 4.569 -0.252 ----- 0.877 -0.721 0.425 RESID 425 (R): -1.436 -0.303 ----- -0.188 -0.359 0.002 RESID 426 (C): 3.177 -0.672 ----- 1.869 2.533 -1.088 RESID 427 (K): -0.683 0.015 ----- 1.401 1.393 0.107 RESID 428 (Y): 6.907 0.062 ----- 1.704 -1.116 0.887 RESID 429 (R): -0.527 -0.084 ----- 4.140 1.124 -0.159 RESID 430 (H): -1.363 -0.295 ----- 1.684 -3.231 -0.658 RESID 431 (A): -0.302 -0.446 ----- 0.136 -1.332 -0.751 RESID 432 (R): -2.354 -0.264 ----- -0.733 0.976 -0.277 RESID 433 (S): -1.605 -0.037 ----- -0.756 -0.334 -0.355 RESID 434 (H): 3.494 -0.208 ----- 1.739 0.901 -0.199 RESID 435 (I): 0.441 -0.374 ----- 2.115 1.174 -0.101 RESID 436 (M): 0.710 -0.654 ----- -1.392 -1.913 -0.063 RESID 437 (C): 8.819 -1.724 ----- 3.272 1.460 0.854 RESID 438 (R): 5.336 -0.239 ----- 0.452 0.175 -0.550 RESID 439 (E): -1.350 -0.011 ----- 1.346 0.747 0.045 RESID 440 (G): -0.640 ----- ----- 1.600 ----- -0.479 RESID 441 (A): 0.902 -0.073 ----- 0.814 0.477 0.548 RESID 442 (N): -1.745 -0.159 ----- -0.653 -0.220 0.366 RESID 443 (C): 3.649 -0.123 ----- 0.555 3.228 -0.174 RESID 444 (T): 4.392 0.025 ----- -0.618 -0.151 0.585 RESID 445 (R): 3.295 -0.153 ----- 1.387 -1.880 0.355 RESID 446 (I): 9.238 -0.727 ----- 1.135 -0.557 0.336 RESID 447 (D): -1.644 -0.072 ----- 0.110 1.090 0.048 RESID 448 (C): 1.332 -0.475 ----- 2.482 4.189 -0.863 RESID 449 (L): 0.602 -0.026 ----- 0.866 1.042 0.039 RESID 450 (F): 1.827 -0.347 ----- 3.179 -1.244 1.186 RESID 451 (G): -4.909 ----- ----- 2.874 ----- 0.317 RESID 452 (H): -4.623 -0.081 ----- 1.991 -2.365 -1.168 RESID 453 (P): ----- -0.085 ----- 0.836 0.120 ----- RESID 454 (I): 4.570 -0.480 ----- 0.765 -2.583 0.310 RESID 455 (N): 4.857 -0.032 ----- -1.089 -1.531 0.147 RESID 456 (E): -2.994 -0.162 ----- 0.527 -0.548 0.035 RESID 457 (D): 1.973 -0.759 ----- 2.279 -0.263 0.527 RESID 458 (C): 2.621 -0.842 ----- 1.201 2.401 1.064 RESID 459 (R): 7.411 -0.406 ----- 0.580 -0.726 -0.254 RESID 460 (F): 1.118 0.134 ----- -0.316 -0.867 0.585 RESID 461 (G): 1.052 ----- ----- 1.972 ----- -1.152 RESID 462 (V): 1.164 -0.628 ----- 2.018 0.848 0.481 RESID 463 (N): -2.410 -0.082 ----- -0.618 0.466 -0.193 RESID 464 (C): 0.493 -0.149 ----- 1.594 4.357 -1.201 RESID 465 (K): 4.548 -0.094 ----- -0.718 0.406 0.525 RESID 466 (N): 1.577 0.068 ----- 0.481 -0.849 0.065 RESID 467 (I): 5.650 -0.650 ----- 3.438 -0.205 0.696 RESID 468 (Y): 1.510 -0.240 ----- 1.794 0.902 0.442 RESID 469 (C): 1.504 -0.525 ----- 3.910 3.375 -0.904 RESID 470 (L): 3.068 -0.059 ----- 1.664 0.677 0.745 RESID 471 (F): 2.995 0.082 ----- 3.655 -0.765 1.505 RESID 472 (R): -3.438 0.009 ----- 2.314 0.436 -0.387 RESID 473 (H): -4.394 0.181 ----- 1.052 -0.062 0.100 RESID 474 (P): ----- 0.162 ----- -0.731 -0.415 ----- RESID 475 (P): ----- -0.122 ----- 0.597 0.704 ----- RESID 476 (G): -5.642 ----- ----- 0.288 ----- -0.445 RESID 477 (R): 2.186 -0.228 ----- 1.405 -0.098 -0.478 RESID 478 (V): 10.835 -0.166 ----- -0.246 0.092 0.280 RESID 479 (L): 5.193 -0.348 ----- -0.061 -2.798 -0.001 RESID 480 (P): ----- -0.178 ----- 0.092 0.498 ----- RESID 481 (E): -2.819 -0.382 ----- 0.669 -0.594 -0.180 RESID 482 (K): -1.002 -0.402 ----- 0.236 0.766 -0.309 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 73 Average Difference: -1.253 +/- 3.501 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 84 Average Difference: 0.239 +/- 0.346 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: 1.606 ppm Count: 78 Average Difference: -1.013 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 72 Average Difference: -0.179 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 73 Average Difference: -0.027 +/- 0.585 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.531 -0.175 RESID 405 (P): CA 63.329 63.329 62.777 0.552 RESID 405 (P): CB 32.603 32.603 32.382 0.221 RESID 406 (L): N 122.497 122.497 124.153 -1.656 RESID 406 (L): HA 4.231 4.231 4.580 -0.349 RESID 406 (L): CA 55.838 55.838 55.148 0.690 RESID 406 (L): CB 42.529 42.529 43.641 -1.112 RESID 406 (L): H 8.571 8.571 8.294 0.277 RESID 407 (G): N 110.132 110.132 111.209 -1.077 RESID 407 (G): CA 45.746 45.746 44.615 1.131 RESID 407 (G): H 8.504 8.504 8.379 0.125 RESID 408 (S): N 114.820 114.820 117.450 -2.630 RESID 408 (S): HA 4.321 4.321 4.546 -0.225 RESID 408 (S): CA 58.629 58.629 58.312 0.317 RESID 408 (S): CB 64.171 64.171 64.678 -0.507 RESID 408 (S): H 8.087 8.087 8.315 -0.228 RESID 409 (E): N 122.539 122.539 122.562 -0.023 RESID 409 (E): HA 4.137 4.137 4.084 0.053 RESID 409 (E): CA 57.076 57.076 57.169 -0.092 RESID 409 (E): CB 30.420 30.420 28.691 1.729 RESID 409 (E): H 8.483 8.483 8.658 -0.175 RESID 410 (K): N 120.141 120.141 119.836 0.305 RESID 410 (K): HA 4.332 4.332 4.467 -0.135 RESID 410 (K): CA 56.279 56.279 56.006 0.273 RESID 410 (K): CB 33.875 33.875 32.816 1.058 RESID 410 (K): H 7.997 7.997 8.217 -0.220 RESID 411 (S): N 114.672 114.672 114.900 -0.228 RESID 411 (S): HA 4.542 4.542 4.475 0.067 RESID 411 (S): CA 56.092 56.092 56.710 -0.618 RESID 411 (S): CB 65.009 65.009 64.553 0.456 RESID 411 (S): H 8.214 8.214 7.697 0.517 RESID 412 (L): N 122.535 122.535 122.521 0.014 RESID 412 (L): HA 3.938 3.938 4.530 -0.592 RESID 412 (L): CA 55.495 55.495 53.520 1.974 RESID 412 (L): CB 42.864 42.864 40.092 2.772 RESID 412 (L): H 8.487 8.487 8.513 -0.026 RESID 413 (E): N 121.582 121.582 118.343 3.239 RESID 413 (E): HA 3.804 3.804 4.533 -0.729 RESID 413 (E): CA 57.749 57.749 55.309 2.441 RESID 413 (E): CB 29.807 29.807 31.875 -2.068 RESID 413 (E): H 8.483 8.483 7.440 1.043 RESID 414 (Q): N 124.052 124.052 118.818 5.234 RESID 414 (Q): HA 3.768 3.768 4.790 -1.022 RESID 414 (Q): CA 55.415 55.415 54.775 0.640 RESID 414 (Q): CB 29.918 29.918 31.675 -1.757 RESID 414 (Q): H 8.475 8.475 8.564 -0.089 RESID 415 (C): N 129.067 129.067 124.225 4.842 RESID 415 (C): HA 3.668 3.668 4.221 -0.553 RESID 415 (C): CA 61.173 61.173 60.714 0.459 RESID 415 (C): CB 30.342 30.342 28.446 1.896 RESID 415 (C): H 9.290 9.290 8.359 0.931 RESID 416 (K): N 129.282 129.282 121.495 7.787 RESID 416 (K): HA 3.814 3.814 4.807 -0.993 RESID 416 (K): CA 58.772 58.772 56.836 1.936 RESID 416 (K): CB 32.186 32.186 32.229 -0.043 RESID 416 (K): H 8.623 8.623 8.838 -0.215 RESID 417 (F): N 119.338 119.338 117.873 1.465 RESID 417 (F): HA 4.613 4.613 4.709 -0.096 RESID 417 (F): CA 58.971 58.971 58.494 0.477 RESID 417 (F): CB 39.352 39.352 40.221 -0.869 RESID 417 (F): H 8.603 8.603 7.663 0.940 RESID 418 (G): N 107.206 107.206 109.025 -1.819 RESID 418 (G): CA 47.937 47.937 46.562 1.375 RESID 418 (G): H 7.472 7.472 8.457 -0.985 RESID 419 (T): N 117.234 117.234 116.792 0.442 RESID 419 (T): HA 4.002 4.002 4.523 -0.521 RESID 419 (T): CA 63.842 63.842 62.106 1.736 RESID 419 (T): CB 68.778 68.778 67.985 0.793 RESID 419 (T): H 8.740 8.740 8.410 0.330 RESID 420 (H): N 118.028 118.028 120.749 -2.721 RESID 420 (H): HA 4.581 4.581 4.541 0.040 RESID 420 (H): CA 55.612 55.612 56.582 -0.970 RESID 420 (H): CB 29.751 29.751 30.807 -1.056 RESID 420 (H): H 8.059 8.059 7.983 0.076 RESID 421 (C): N 122.824 122.824 121.138 1.686 RESID 421 (C): HA 3.849 3.849 4.597 -0.748 RESID 421 (C): CA 61.733 61.733 58.869 2.864 RESID 421 (C): CB 30.570 30.570 26.750 3.820 RESID 421 (C): H 7.288 7.288 8.506 -1.218 RESID 422 (T): N 119.018 119.018 121.432 -2.414 RESID 422 (T): HA 4.348 4.348 4.507 -0.159 RESID 422 (T): CA 61.292 61.292 60.968 0.325 RESID 422 (T): CB 69.612 69.612 68.329 1.284 RESID 422 (T): H 8.435 8.435 8.308 0.127 RESID 423 (N): N 121.923 121.923 119.790 2.133 RESID 423 (N): HA 4.690 4.690 4.847 -0.157 RESID 423 (N): CA 52.203 52.203 52.378 -0.175 RESID 423 (N): CB 38.747 38.747 40.795 -2.048 RESID 423 (N): H 7.924 7.924 7.993 -0.069 RESID 424 (K): N 127.775 127.775 122.170 5.605 RESID 424 (K): HA 3.922 3.922 4.332 -0.410 RESID 424 (K): CA 58.647 58.647 57.682 0.965 RESID 424 (K): CB 32.289 32.289 32.896 -0.607 RESID 424 (K): H 9.094 9.094 8.595 0.499 RESID 425 (R): N 116.206 116.206 116.803 -0.597 RESID 425 (R): HA 4.270 4.270 4.553 -0.283 RESID 425 (R): CA 54.832 54.832 55.154 -0.322 RESID 425 (R): CB 29.549 29.549 29.314 0.235 RESID 425 (R): H 7.825 7.825 7.699 0.126 RESID 426 (C): N 123.387 123.387 121.322 2.065 RESID 426 (C): HA 3.867 3.867 4.531 -0.664 RESID 426 (C): CA 62.205 62.205 60.369 1.836 RESID 426 (C): CB 30.940 30.940 28.872 2.068 RESID 426 (C): H 7.273 7.273 8.457 -1.184 RESID 427 (K): N 128.443 128.443 128.431 0.012 RESID 427 (K): HA 4.299 4.299 4.176 0.123 RESID 427 (K): CA 57.047 57.047 55.128 1.919 RESID 427 (K): CB 33.275 33.275 31.815 1.460 RESID 427 (K): H 8.525 8.525 8.504 0.021 RESID 428 (Y): N 123.059 123.059 116.408 6.651 RESID 428 (Y): HA 4.569 4.569 4.515 0.054 RESID 428 (Y): CA 58.470 58.470 56.871 1.599 RESID 428 (Y): CB 39.830 39.830 41.417 -1.587 RESID 428 (Y): H 8.066 8.066 7.197 0.869 RESID 429 (R): N 116.840 116.840 117.614 -0.774 RESID 429 (R): HA 4.429 4.429 4.524 -0.095 RESID 429 (R): CA 58.979 58.979 55.196 3.784 RESID 429 (R): CB 33.073 33.073 31.939 1.134 RESID 429 (R): H 8.275 8.275 8.330 -0.055 RESID 430 (H): N 117.522 117.522 119.019 -1.497 RESID 430 (H): HA 4.553 4.553 4.905 -0.352 RESID 430 (H): CA 56.912 56.912 55.038 1.874 RESID 430 (H): CB 30.715 30.715 33.727 -3.011 RESID 430 (H): H 8.154 8.154 8.782 -0.628 RESID 431 (A): N 126.087 126.087 126.467 -0.380 RESID 431 (A): HA 4.106 4.106 4.558 -0.452 RESID 431 (A): CA 51.833 51.833 51.955 -0.122 RESID 431 (A): CB 18.291 18.291 19.571 -1.280 RESID 431 (A): H 8.061 8.061 8.748 -0.687 RESID 432 (R): N 121.538 121.538 122.507 -0.969 RESID 432 (R): HA 4.280 4.280 4.593 -0.313 RESID 432 (R): CA 55.492 55.492 56.066 -0.573 RESID 432 (R): CB 31.353 31.353 30.495 0.858 RESID 432 (R): H 8.630 8.630 8.892 -0.262 RESID 433 (S): N 112.439 112.439 114.099 -1.660 RESID 433 (S): HA 4.463 4.463 4.439 0.024 RESID 433 (S): CA 56.566 56.566 57.334 -0.768 RESID 433 (S): CB 64.803 64.803 64.311 0.492 RESID 433 (S): H 7.450 7.450 7.752 -0.302 RESID 434 (H): N 121.494 121.494 118.239 3.255 RESID 434 (H): HA 4.279 4.279 4.542 -0.263 RESID 434 (H): CA 56.955 56.955 55.141 1.814 RESID 434 (H): CB 29.834 29.834 28.849 0.985 RESID 434 (H): H 8.132 8.132 8.336 -0.204 RESID 435 (I): N 123.851 123.851 123.529 0.322 RESID 435 (I): HA 3.506 3.506 3.857 -0.351 RESID 435 (I): CA 61.345 61.345 59.170 2.175 RESID 435 (I): CB 37.765 37.765 36.453 1.312 RESID 435 (I): H 7.858 7.858 7.964 -0.106 RESID 436 (M): N 125.294 125.294 124.590 0.704 RESID 436 (M): HA 4.050 4.050 4.693 -0.643 RESID 436 (M): CA 54.733 54.733 55.946 -1.213 RESID 436 (M): CB 31.934 31.934 33.766 -1.832 RESID 436 (M): H 8.317 8.317 8.353 -0.036 RESID 437 (C): N 127.958 127.958 119.167 8.791 RESID 437 (C): HA 3.389 3.389 5.076 -1.687 RESID 437 (C): CA 61.544 61.544 58.424 3.120 RESID 437 (C): CB 31.325 31.325 29.428 1.897 RESID 437 (C): H 9.255 9.255 8.416 0.839 RESID 438 (R): N 131.582 131.582 126.411 5.171 RESID 438 (R): HA 3.887 3.887 4.150 -0.263 RESID 438 (R): CA 59.466 59.466 58.952 0.514 RESID 438 (R): CB 30.251 30.251 30.074 0.177 RESID 438 (R): H 8.645 8.645 9.234 -0.589 RESID 439 (E): N 117.530 117.530 118.343 -0.813 RESID 439 (E): HA 4.284 4.284 4.337 -0.053 RESID 439 (E): CA 57.440 57.440 56.168 1.272 RESID 439 (E): CB 30.295 30.295 29.767 0.528 RESID 439 (E): H 8.302 8.302 8.148 0.154 RESID 440 (G): N 107.589 107.589 108.238 -0.649 RESID 440 (G): CA 47.353 47.353 45.730 1.623 RESID 440 (G): H 7.518 7.518 7.974 -0.456 RESID 441 (A): N 126.673 126.673 125.528 1.145 RESID 441 (A): HA 4.180 4.180 4.161 0.019 RESID 441 (A): CA 53.717 53.717 52.846 0.871 RESID 441 (A): CB 19.127 19.127 18.440 0.687 RESID 441 (A): H 9.114 9.114 8.460 0.654 RESID 442 (N): N 113.951 113.951 116.172 -2.221 RESID 442 (N): HA 4.655 4.655 4.723 -0.068 RESID 442 (N): CA 52.940 52.940 53.047 -0.108 RESID 442 (N): CB 39.264 39.264 39.302 -0.038 RESID 442 (N): H 8.072 8.072 7.745 0.327 RESID 443 (C): N 122.245 122.245 119.565 2.680 RESID 443 (C): HA 4.070 4.070 4.334 -0.264 RESID 443 (C): CA 60.661 60.661 60.252 0.409 RESID 443 (C): CB 31.037 31.037 27.348 3.689 RESID 443 (C): H 7.237 7.237 7.401 -0.164 RESID 444 (T): N 120.684 120.684 117.937 2.747 RESID 444 (T): HA 4.411 4.411 4.342 0.069 RESID 444 (T): CA 61.110 61.110 61.479 -0.369 RESID 444 (T): CB 68.937 68.937 69.192 -0.255 RESID 444 (T): H 9.033 9.033 8.308 0.725 RESID 445 (R): N 123.977 123.977 121.340 2.637 RESID 445 (R): HA 4.329 4.329 4.435 -0.106 RESID 445 (R): CA 56.416 56.416 55.368 1.048 RESID 445 (R): CB 30.604 30.604 32.627 -2.023 RESID 445 (R): H 7.927 7.927 7.512 0.415 RESID 446 (I): N 132.203 132.203 122.180 10.023 RESID 446 (I): HA 3.609 3.609 4.255 -0.646 RESID 446 (I): CA 63.023 63.023 61.306 1.717 RESID 446 (I): CB 38.463 38.463 38.560 -0.097 RESID 446 (I): H 9.010 9.010 8.530 0.480 RESID 447 (D): N 116.309 116.309 119.055 -2.746 RESID 447 (D): HA 4.555 4.555 4.733 -0.178 RESID 447 (D): CA 52.727 52.727 53.802 -1.075 RESID 447 (D): CB 40.177 40.177 39.758 0.419 RESID 447 (D): H 8.191 8.191 8.110 0.081 RESID 448 (C): N 121.173 121.173 119.874 1.299 RESID 448 (C): HA 3.913 3.913 4.507 -0.594 RESID 448 (C): CA 62.082 62.082 59.037 3.045 RESID 448 (C): CB 31.510 31.510 27.266 4.244 RESID 448 (C): H 7.113 7.113 7.883 -0.770 RESID 449 (L): N 128.150 128.150 127.963 0.187 RESID 449 (L): HA 4.657 4.657 4.756 -0.099 RESID 449 (L): CA 55.144 55.144 54.038 1.106 RESID 449 (L): CB 43.004 43.004 41.272 1.732 RESID 449 (L): H 8.451 8.451 8.542 -0.091 RESID 450 (F): N 120.646 120.646 119.745 0.901 RESID 450 (F): HA 4.527 4.527 4.845 -0.318 RESID 450 (F): CA 58.198 58.198 54.828 3.370 RESID 450 (F): CB 39.901 39.901 41.110 -1.209 RESID 450 (F): H 8.390 8.390 7.254 1.136 RESID 451 (G): N 104.118 104.118 108.954 -4.836 RESID 451 (G): CA 47.675 47.675 44.771 2.904 RESID 451 (G): H 8.643 8.643 8.327 0.316 RESID 452 (H): N 119.710 119.710 124.305 -4.595 RESID 452 (H): HA 4.725 4.725 4.822 -0.096 RESID 452 (H): CA 54.408 54.408 52.517 1.891 RESID 452 (H): CB 29.515 29.515 31.897 -2.382 RESID 452 (H): H 6.951 6.951 8.097 -1.146 RESID 453 (P): HA 4.291 4.291 4.410 -0.119 RESID 453 (P): CA 63.872 63.872 63.102 0.770 RESID 453 (P): CB 32.724 32.724 32.817 -0.093 RESID 454 (I): N 122.942 122.942 118.453 4.489 RESID 454 (I): HA 3.787 3.787 4.277 -0.490 RESID 454 (I): CA 61.010 61.010 59.884 1.126 RESID 454 (I): CB 40.204 40.204 42.880 -2.675 RESID 454 (I): H 8.189 8.189 7.880 0.309 RESID 455 (N): N 128.496 128.496 124.978 3.518 RESID 455 (N): HA 4.641 4.641 4.651 -0.010 RESID 455 (N): CA 52.832 52.832 54.230 -1.398 RESID 455 (N): CB 36.969 36.969 38.606 -1.637 RESID 455 (N): H 8.791 8.791 8.743 0.048 RESID 456 (E): N 120.059 120.059 122.124 -2.065 RESID 456 (E): HA 4.318 4.318 4.491 -0.173 RESID 456 (E): CA 55.588 55.588 54.828 0.760 RESID 456 (E): CB 33.826 33.826 34.282 -0.456 RESID 456 (E): H 8.177 8.177 8.160 0.017 RESID 457 (D): N 124.404 124.404 122.522 1.882 RESID 457 (D): HA 4.446 4.446 5.273 -0.827 RESID 457 (D): CA 55.594 55.594 53.710 1.884 RESID 457 (D): CB 41.033 41.033 41.511 -0.478 RESID 457 (D): H 8.923 8.923 8.417 0.506 RESID 458 (C): N 125.765 125.765 123.838 1.927 RESID 458 (C): HA 3.360 3.360 4.298 -0.938 RESID 458 (C): CA 61.284 61.284 59.897 1.387 RESID 458 (C): CB 31.125 31.125 29.247 1.878 RESID 458 (C): H 9.113 9.113 8.028 1.085 RESID 459 (R): N 130.790 130.790 124.150 6.640 RESID 459 (R): HA 3.875 3.875 4.189 -0.314 RESID 459 (R): CA 58.610 58.610 57.899 0.711 RESID 459 (R): CB 29.566 29.566 29.760 -0.194 RESID 459 (R): H 8.601 8.601 8.660 -0.059 RESID 460 (F): N 119.175 119.175 118.924 0.251 RESID 460 (F): HA 4.560 4.560 4.398 0.162 RESID 460 (F): CA 58.367 58.367 59.123 -0.756 RESID 460 (F): CB 39.049 39.049 39.955 -0.906 RESID 460 (F): H 8.589 8.589 7.790 0.799 RESID 461 (G): N 107.317 107.317 106.117 1.200 RESID 461 (G): CA 47.253 47.253 45.314 1.939 RESID 461 (G): H 7.386 7.386 8.528 -1.142 RESID 462 (V): N 120.829 120.829 119.772 1.057 RESID 462 (V): HA 3.674 3.674 4.297 -0.623 RESID 462 (V): CA 64.142 64.142 62.001 2.141 RESID 462 (V): CB 32.275 32.275 31.380 0.895 RESID 462 (V): H 8.881 8.881 8.394 0.487 RESID 463 (N): N 114.923 114.923 117.490 -2.567 RESID 463 (N): HA 4.667 4.667 4.684 -0.017 RESID 463 (N): CA 53.316 53.316 53.805 -0.489 RESID 463 (N): CB 39.355 39.355 38.800 0.555 RESID 463 (N): H 7.819 7.819 7.968 -0.149 RESID 464 (C): N 121.670 121.670 121.635 0.035 RESID 464 (C): HA 3.770 3.770 3.884 -0.114 RESID 464 (C): CA 61.725 61.725 59.447 2.278 RESID 464 (C): CB 30.891 30.891 26.701 4.190 RESID 464 (C): H 7.049 7.049 8.041 -0.992 RESID 465 (K): N 131.072 131.072 126.671 4.401 RESID 465 (K): HA 4.312 4.312 4.353 -0.041 RESID 465 (K): CA 55.230 55.230 55.916 -0.686 RESID 465 (K): CB 32.794 32.794 32.266 0.528 RESID 465 (K): H 8.836 8.836 8.203 0.633 RESID 466 (N): N 119.130 119.130 117.537 1.593 RESID 466 (N): HA 4.596 4.596 4.528 0.068 RESID 466 (N): CA 52.210 52.210 51.995 0.215 RESID 466 (N): CB 38.827 38.827 40.036 -1.209 RESID 466 (N): H 7.660 7.660 7.550 0.110 RESID 467 (I): N 125.111 125.111 118.558 6.553 RESID 467 (I): HA 3.539 3.539 4.211 -0.672 RESID 467 (I): CA 64.493 64.493 60.827 3.666 RESID 467 (I): CB 38.068 38.068 38.488 -0.420 RESID 467 (I): H 8.475 8.475 7.703 0.772 RESID 468 (Y): N 118.920 118.920 117.508 1.412 RESID 468 (Y): HA 4.538 4.538 4.787 -0.249 RESID 468 (Y): CA 57.003 57.003 55.174 1.829 RESID 468 (Y): CB 37.716 37.716 36.832 0.884 RESID 468 (Y): H 7.462 7.462 7.082 0.380 RESID 469 (C): N 122.658 122.658 121.456 1.202 RESID 469 (C): HA 4.009 4.009 4.564 -0.555 RESID 469 (C): CA 62.039 62.039 58.098 3.941 RESID 469 (C): CB 31.455 31.455 28.492 2.963 RESID 469 (C): H 7.305 7.305 8.239 -0.934 RESID 470 (L): N 130.238 130.238 126.221 4.017 RESID 470 (L): HA 4.353 4.353 4.410 -0.057 RESID 470 (L): CA 55.947 55.947 54.026 1.921 RESID 470 (L): CB 42.125 42.125 41.448 0.677 RESID 470 (L): H 9.002 9.002 8.331 0.671 RESID 471 (F): N 120.946 120.946 117.936 3.010 RESID 471 (F): HA 4.576 4.576 4.568 0.008 RESID 471 (F): CA 59.242 59.242 55.458 3.784 RESID 471 (F): CB 39.865 39.865 40.465 -0.600 RESID 471 (F): H 8.519 8.519 7.016 1.503 RESID 472 (R): N 116.975 116.975 120.818 -3.843 RESID 472 (R): HA 4.331 4.331 4.336 -0.005 RESID 472 (R): CA 56.933 56.933 54.926 2.007 RESID 472 (R): CB 31.822 31.822 31.847 -0.025 RESID 472 (R): H 8.417 8.417 8.829 -0.412 RESID 473 (H): N 118.809 118.809 122.805 -3.996 RESID 473 (H): HA 4.991 4.991 4.829 0.162 RESID 473 (H): CA 55.311 55.311 53.726 1.585 RESID 473 (H): CB 30.613 30.613 30.548 0.065 RESID 473 (H): H 8.499 8.499 8.386 0.113 RESID 474 (P): HA 4.742 4.742 4.559 0.183 RESID 474 (P): CA 61.250 61.250 62.021 -0.771 RESID 474 (P): CB 30.743 30.743 31.253 -0.510 RESID 475 (P): HA 4.279 4.279 4.373 -0.094 RESID 475 (P): CA 63.941 63.941 63.479 0.462 RESID 475 (P): CB 32.122 32.122 31.397 0.725 RESID 476 (G): N 106.525 106.525 112.077 -5.552 RESID 476 (G): CA 45.142 45.142 44.834 0.308 RESID 476 (G): H 8.359 8.359 8.801 -0.442 RESID 477 (R): N 121.516 121.516 119.244 2.272 RESID 477 (R): HA 4.223 4.223 4.488 -0.265 RESID 477 (R): CA 57.021 57.021 55.478 1.543 RESID 477 (R): CB 31.388 31.388 31.561 -0.173 RESID 477 (R): H 7.255 7.255 7.744 -0.489 RESID 478 (V): N 128.411 128.411 118.048 10.363 RESID 478 (V): HA 4.054 4.054 4.252 -0.198 RESID 478 (V): CA 61.925 61.925 61.074 0.851 RESID 478 (V): CB 33.788 33.788 33.288 0.500 RESID 478 (V): H 8.569 8.569 8.298 0.271 RESID 479 (L): N 127.195 127.195 121.627 5.568 RESID 479 (L): HA 4.462 4.462 4.854 -0.392 RESID 479 (L): CA 52.474 52.474 52.475 -0.001 RESID 479 (L): CB 42.068 42.068 45.258 -3.190 RESID 479 (L): H 8.338 8.338 8.477 -0.139 RESID 480 (P): HA 4.251 4.251 4.418 -0.167 RESID 480 (P): CA 63.072 63.072 63.335 -0.263 RESID 480 (P): CB 32.313 32.313 32.072 0.241 RESID 481 (E): N 120.828 120.828 121.320 -0.492 RESID 481 (E): HA 4.089 4.089 3.949 0.140 RESID 481 (E): CA 56.521 56.521 57.114 -0.593 RESID 481 (E): CB 31.032 31.032 29.972 1.060 RESID 481 (E): H 8.328 8.328 8.520 -0.192 RESID 482 (K): N 123.778 123.778 121.124 2.654 RESID 482 (K): HA 4.166 4.166 3.976 0.190 RESID 482 (K): CA 56.581 56.581 57.316 -0.734 RESID 482 (K): CB 33.279 33.279 31.889 1.390 RESID 482 (K): H 8.332 8.332 8.436 -0.104 N HA C CA CB H RESID 406 (L): -1.656 -0.349 ----- 0.690 -1.112 0.277 RESID 407 (G): -1.077 ----- ----- 1.131 ----- 0.125 RESID 408 (S): -2.630 -0.225 ----- 0.317 -0.507 -0.228 RESID 409 (E): -0.023 0.053 ----- -0.092 1.729 -0.175 RESID 410 (K): 0.305 -0.135 ----- 0.273 1.058 -0.220 RESID 411 (S): -0.228 0.067 ----- -0.618 0.456 0.517 RESID 412 (L): 0.014 -0.592 ----- 1.974 2.772 -0.026 RESID 413 (E): 3.239 -0.729 ----- 2.441 -2.068 1.043 RESID 414 (Q): 5.234 -1.022 ----- 0.640 -1.757 -0.089 RESID 415 (C): 4.842 -0.553 ----- 0.459 1.896 0.931 RESID 416 (K): 7.787 -0.993 ----- 1.936 -0.043 -0.215 RESID 417 (F): 1.465 -0.096 ----- 0.477 -0.869 0.940 RESID 418 (G): -1.819 ----- ----- 1.375 ----- -0.985 RESID 419 (T): 0.442 -0.521 ----- 1.736 0.793 0.330 RESID 420 (H): -2.721 0.040 ----- -0.970 -1.056 0.076 RESID 421 (C): 1.686 -0.748 ----- 2.864 3.820 -1.218 RESID 422 (T): -2.414 -0.159 ----- 0.325 1.284 0.127 RESID 423 (N): 2.133 -0.157 ----- -0.175 -2.048 -0.069 RESID 424 (K): 5.605 -0.410 ----- 0.965 -0.607 0.499 RESID 425 (R): -0.597 -0.283 ----- -0.322 0.235 0.126 RESID 426 (C): 2.065 -0.664 ----- 1.836 2.068 -1.184 RESID 427 (K): 0.012 0.123 ----- 1.919 1.460 0.021 RESID 428 (Y): 6.651 0.054 ----- 1.599 -1.587 0.869 RESID 429 (R): -0.774 -0.095 ----- 3.784 1.134 -0.055 RESID 430 (H): -1.497 -0.352 ----- 1.874 -3.011 -0.628 RESID 431 (A): -0.380 -0.452 ----- -0.122 -1.280 -0.687 RESID 432 (R): -0.969 -0.313 ----- -0.573 0.858 -0.262 RESID 433 (S): -1.660 0.024 ----- -0.768 0.492 -0.302 RESID 434 (H): 3.255 -0.263 ----- 1.814 0.985 -0.204 RESID 435 (I): 0.322 -0.351 ----- 2.175 1.312 -0.106 RESID 436 (M): 0.704 -0.643 ----- -1.213 -1.832 -0.036 RESID 437 (C): 8.791 -1.687 ----- 3.120 1.897 0.839 RESID 438 (R): 5.171 -0.263 ----- 0.514 0.177 -0.589 RESID 439 (E): -0.813 -0.053 ----- 1.272 0.528 0.154 RESID 440 (G): -0.649 ----- ----- 1.623 ----- -0.456 RESID 441 (A): 1.145 0.019 ----- 0.871 0.687 0.654 RESID 442 (N): -2.221 -0.068 ----- -0.108 -0.038 0.327 RESID 443 (C): 2.680 -0.264 ----- 0.409 3.689 -0.164 RESID 444 (T): 2.747 0.069 ----- -0.369 -0.255 0.725 RESID 445 (R): 2.637 -0.106 ----- 1.048 -2.023 0.415 RESID 446 (I): 10.023 -0.646 ----- 1.717 -0.097 0.480 RESID 447 (D): -2.746 -0.178 ----- -1.075 0.419 0.081 RESID 448 (C): 1.299 -0.594 ----- 3.045 4.244 -0.770 RESID 449 (L): 0.187 -0.099 ----- 1.106 1.732 -0.091 RESID 450 (F): 0.901 -0.318 ----- 3.370 -1.209 1.136 RESID 451 (G): -4.836 ----- ----- 2.904 ----- 0.316 RESID 452 (H): -4.595 -0.096 ----- 1.891 -2.382 -1.146 RESID 453 (P): ----- -0.119 ----- 0.770 -0.093 ----- RESID 454 (I): 4.489 -0.490 ----- 1.126 -2.675 0.309 RESID 455 (N): 3.518 -0.010 ----- -1.398 -1.637 0.048 RESID 456 (E): -2.065 -0.173 ----- 0.760 -0.456 0.017 RESID 457 (D): 1.882 -0.827 ----- 1.884 -0.478 0.506 RESID 458 (C): 1.927 -0.938 ----- 1.387 1.878 1.085 RESID 459 (R): 6.640 -0.314 ----- 0.711 -0.194 -0.059 RESID 460 (F): 0.251 0.162 ----- -0.756 -0.906 0.799 RESID 461 (G): 1.200 ----- ----- 1.939 ----- -1.142 RESID 462 (V): 1.057 -0.623 ----- 2.141 0.895 0.487 RESID 463 (N): -2.567 -0.017 ----- -0.489 0.555 -0.149 RESID 464 (C): 0.035 -0.114 ----- 2.278 4.190 -0.992 RESID 465 (K): 4.401 -0.041 ----- -0.686 0.528 0.633 RESID 466 (N): 1.593 0.068 ----- 0.215 -1.209 0.110 RESID 467 (I): 6.553 -0.672 ----- 3.666 -0.420 0.772 RESID 468 (Y): 1.412 -0.249 ----- 1.829 0.884 0.380 RESID 469 (C): 1.202 -0.555 ----- 3.941 2.963 -0.934 RESID 470 (L): 4.017 -0.057 ----- 1.921 0.677 0.671 RESID 471 (F): 3.010 0.008 ----- 3.784 -0.600 1.503 RESID 472 (R): -3.843 -0.005 ----- 2.007 -0.025 -0.412 RESID 473 (H): -3.996 0.162 ----- 1.585 0.065 0.113 RESID 474 (P): ----- 0.183 ----- -0.771 -0.510 ----- RESID 475 (P): ----- -0.094 ----- 0.462 0.725 ----- RESID 476 (G): -5.552 ----- ----- 0.308 ----- -0.442 RESID 477 (R): 2.272 -0.265 ----- 1.543 -0.173 -0.489 RESID 478 (V): 10.363 -0.198 ----- 0.851 0.500 0.271 RESID 479 (L): 5.568 -0.392 ----- -0.001 -3.190 -0.139 RESID 480 (P): ----- -0.167 ----- -0.263 0.241 ----- RESID 481 (E): -0.492 0.140 ----- -0.593 1.060 -0.192 RESID 482 (K): 2.654 0.190 ----- -0.734 1.390 -0.104 DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 73 Average Difference: -1.268 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 84 Average Difference: 0.227 +/- 0.358 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: 1.647 ppm Count: 78 Average Difference: -1.014 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 72 Average Difference: -0.224 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 73 Average Difference: -0.051 +/- 0.596 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.589 -0.233 RESID 405 (P): CA 63.329 63.329 62.268 1.061 RESID 405 (P): CB 32.603 32.603 32.866 -0.263 RESID 406 (L): N 122.497 122.497 117.859 4.638 RESID 406 (L): HA 4.231 4.231 4.026 0.205 RESID 406 (L): CA 55.838 55.838 55.232 0.606 RESID 406 (L): CB 42.529 42.529 40.877 1.653 RESID 406 (L): H 8.571 8.571 8.533 0.038 RESID 407 (G): N 110.132 110.132 105.498 4.634 RESID 407 (G): CA 45.746 45.746 44.492 1.254 RESID 407 (G): H 8.504 8.504 7.656 0.848 RESID 408 (S): N 114.820 114.820 116.785 -1.965 RESID 408 (S): HA 4.321 4.321 4.776 -0.455 RESID 408 (S): CA 58.629 58.629 57.114 1.515 RESID 408 (S): CB 64.171 64.171 64.443 -0.272 RESID 408 (S): H 8.087 8.087 8.301 -0.214 RESID 409 (E): N 122.539 122.539 122.540 -0.001 RESID 409 (E): HA 4.137 4.137 4.530 -0.393 RESID 409 (E): CA 57.076 57.076 56.403 0.673 RESID 409 (E): CB 30.420 30.420 30.207 0.213 RESID 409 (E): H 8.483 8.483 8.326 0.157 RESID 410 (K): N 120.141 120.141 122.004 -1.863 RESID 410 (K): HA 4.332 4.332 4.466 -0.134 RESID 410 (K): CA 56.279 56.279 55.972 0.307 RESID 410 (K): CB 33.875 33.875 32.532 1.343 RESID 410 (K): H 7.997 7.997 8.355 -0.358 RESID 411 (S): N 114.672 114.672 116.284 -1.612 RESID 411 (S): HA 4.542 4.542 4.487 0.055 RESID 411 (S): CA 56.092 56.092 56.989 -0.897 RESID 411 (S): CB 65.009 65.009 63.649 1.360 RESID 411 (S): H 8.214 8.214 7.710 0.504 RESID 412 (L): N 122.535 122.535 126.847 -4.312 RESID 412 (L): HA 3.938 3.938 4.071 -0.133 RESID 412 (L): CA 55.495 55.495 56.310 -0.815 RESID 412 (L): CB 42.864 42.864 42.295 0.569 RESID 412 (L): H 8.487 8.487 8.942 -0.455 RESID 413 (E): N 121.582 121.582 117.456 4.126 RESID 413 (E): HA 3.804 3.804 4.083 -0.279 RESID 413 (E): CA 57.749 57.749 58.077 -0.328 RESID 413 (E): CB 29.807 29.807 30.388 -0.581 RESID 413 (E): H 8.483 8.483 8.105 0.378 RESID 414 (Q): N 124.052 124.052 117.431 6.621 RESID 414 (Q): HA 3.768 3.768 4.623 -0.855 RESID 414 (Q): CA 55.415 55.415 54.852 0.563 RESID 414 (Q): CB 29.918 29.918 31.749 -1.831 RESID 414 (Q): H 8.475 8.475 8.214 0.261 RESID 415 (C): N 129.067 129.067 124.748 4.319 RESID 415 (C): HA 3.668 3.668 4.223 -0.555 RESID 415 (C): CA 61.173 61.173 61.020 0.153 RESID 415 (C): CB 30.342 30.342 28.686 1.656 RESID 415 (C): H 9.290 9.290 8.378 0.912 RESID 416 (K): N 129.282 129.282 122.359 6.923 RESID 416 (K): HA 3.814 3.814 4.668 -0.854 RESID 416 (K): CA 58.772 58.772 56.582 2.190 RESID 416 (K): CB 32.186 32.186 32.008 0.178 RESID 416 (K): H 8.623 8.623 8.864 -0.241 RESID 417 (F): N 119.338 119.338 118.387 0.951 RESID 417 (F): HA 4.613 4.613 4.684 -0.071 RESID 417 (F): CA 58.971 58.971 58.703 0.268 RESID 417 (F): CB 39.352 39.352 40.609 -1.257 RESID 417 (F): H 8.603 8.603 7.805 0.798 RESID 418 (G): N 107.206 107.206 108.511 -1.305 RESID 418 (G): CA 47.937 47.937 46.366 1.571 RESID 418 (G): H 7.472 7.472 8.508 -1.036 RESID 419 (T): N 117.234 117.234 116.205 1.029 RESID 419 (T): HA 4.002 4.002 4.331 -0.329 RESID 419 (T): CA 63.842 63.842 61.962 1.880 RESID 419 (T): CB 68.778 68.778 69.094 -0.316 RESID 419 (T): H 8.740 8.740 8.541 0.199 RESID 420 (H): N 118.028 118.028 121.442 -3.414 RESID 420 (H): HA 4.581 4.581 4.798 -0.217 RESID 420 (H): CA 55.612 55.612 55.394 0.218 RESID 420 (H): CB 29.751 29.751 29.869 -0.118 RESID 420 (H): H 8.059 8.059 7.666 0.393 RESID 421 (C): N 122.824 122.824 120.460 2.364 RESID 421 (C): HA 3.849 3.849 4.265 -0.416 RESID 421 (C): CA 61.733 61.733 59.686 2.047 RESID 421 (C): CB 30.570 30.570 26.167 4.403 RESID 421 (C): H 7.288 7.288 8.386 -1.098 RESID 422 (T): N 119.018 119.018 121.319 -2.301 RESID 422 (T): HA 4.348 4.348 4.359 -0.011 RESID 422 (T): CA 61.292 61.292 61.077 0.215 RESID 422 (T): CB 69.612 69.612 68.187 1.425 RESID 422 (T): H 8.435 8.435 8.108 0.327 RESID 423 (N): N 121.923 121.923 120.164 1.759 RESID 423 (N): HA 4.690 4.690 4.741 -0.051 RESID 423 (N): CA 52.203 52.203 52.930 -0.727 RESID 423 (N): CB 38.747 38.747 40.965 -2.218 RESID 423 (N): H 7.924 7.924 7.890 0.034 RESID 424 (K): N 127.775 127.775 123.481 4.294 RESID 424 (K): HA 3.922 3.922 4.277 -0.355 RESID 424 (K): CA 58.647 58.647 56.270 2.377 RESID 424 (K): CB 32.289 32.289 32.389 -0.100 RESID 424 (K): H 9.094 9.094 8.628 0.466 RESID 425 (R): N 116.206 116.206 121.484 -5.278 RESID 425 (R): HA 4.270 4.270 3.993 0.277 RESID 425 (R): CA 54.832 54.832 56.408 -1.576 RESID 425 (R): CB 29.549 29.549 27.120 2.429 RESID 425 (R): H 7.825 7.825 8.538 -0.713 RESID 426 (C): N 123.387 123.387 119.019 4.368 RESID 426 (C): HA 3.867 3.867 4.356 -0.489 RESID 426 (C): CA 62.205 62.205 60.481 1.724 RESID 426 (C): CB 30.940 30.940 29.001 1.939 RESID 426 (C): H 7.273 7.273 8.272 -0.999 RESID 427 (K): N 128.443 128.443 125.678 2.765 RESID 427 (K): HA 4.299 4.299 4.177 0.122 RESID 427 (K): CA 57.047 57.047 55.889 1.158 RESID 427 (K): CB 33.275 33.275 31.610 1.665 RESID 427 (K): H 8.525 8.525 8.586 -0.061 RESID 428 (Y): N 123.059 123.059 114.673 8.386 RESID 428 (Y): HA 4.569 4.569 4.701 -0.132 RESID 428 (Y): CA 58.470 58.470 56.663 1.807 RESID 428 (Y): CB 39.830 39.830 41.827 -1.997 RESID 428 (Y): H 8.066 8.066 7.485 0.581 RESID 429 (R): N 116.840 116.840 118.280 -1.440 RESID 429 (R): HA 4.429 4.429 4.522 -0.093 RESID 429 (R): CA 58.979 58.979 54.789 4.189 RESID 429 (R): CB 33.073 33.073 32.192 0.881 RESID 429 (R): H 8.275 8.275 8.313 -0.038 RESID 430 (H): N 117.522 117.522 118.682 -1.160 RESID 430 (H): HA 4.553 4.553 4.855 -0.302 RESID 430 (H): CA 56.912 56.912 55.194 1.718 RESID 430 (H): CB 30.715 30.715 33.890 -3.175 RESID 430 (H): H 8.154 8.154 8.777 -0.623 RESID 431 (A): N 126.087 126.087 125.609 0.478 RESID 431 (A): HA 4.106 4.106 4.552 -0.446 RESID 431 (A): CA 51.833 51.833 51.929 -0.096 RESID 431 (A): CB 18.291 18.291 19.434 -1.143 RESID 431 (A): H 8.061 8.061 8.785 -0.724 RESID 432 (R): N 121.538 121.538 122.375 -0.837 RESID 432 (R): HA 4.280 4.280 4.621 -0.341 RESID 432 (R): CA 55.492 55.492 56.046 -0.554 RESID 432 (R): CB 31.353 31.353 30.617 0.736 RESID 432 (R): H 8.630 8.630 8.976 -0.346 RESID 433 (S): N 112.439 112.439 114.179 -1.740 RESID 433 (S): HA 4.463 4.463 4.438 0.025 RESID 433 (S): CA 56.566 56.566 57.659 -1.093 RESID 433 (S): CB 64.803 64.803 64.571 0.232 RESID 433 (S): H 7.450 7.450 7.671 -0.221 RESID 434 (H): N 121.494 121.494 118.317 3.177 RESID 434 (H): HA 4.279 4.279 4.421 -0.142 RESID 434 (H): CA 56.955 56.955 54.955 2.000 RESID 434 (H): CB 29.834 29.834 28.716 1.118 RESID 434 (H): H 8.132 8.132 8.358 -0.226 RESID 435 (I): N 123.851 123.851 123.577 0.274 RESID 435 (I): HA 3.506 3.506 3.872 -0.366 RESID 435 (I): CA 61.345 61.345 59.233 2.111 RESID 435 (I): CB 37.765 37.765 36.399 1.366 RESID 435 (I): H 7.858 7.858 7.978 -0.120 RESID 436 (M): N 125.294 125.294 124.546 0.748 RESID 436 (M): HA 4.050 4.050 4.686 -0.636 RESID 436 (M): CA 54.733 54.733 56.074 -1.341 RESID 436 (M): CB 31.934 31.934 33.835 -1.901 RESID 436 (M): H 8.317 8.317 8.347 -0.030 RESID 437 (C): N 127.958 127.958 119.385 8.573 RESID 437 (C): HA 3.389 3.389 5.099 -1.710 RESID 437 (C): CA 61.544 61.544 58.264 3.280 RESID 437 (C): CB 31.325 31.325 29.711 1.614 RESID 437 (C): H 9.255 9.255 8.394 0.861 RESID 438 (R): N 131.582 131.582 126.743 4.839 RESID 438 (R): HA 3.887 3.887 4.162 -0.275 RESID 438 (R): CA 59.466 59.466 58.837 0.628 RESID 438 (R): CB 30.251 30.251 30.129 0.122 RESID 438 (R): H 8.645 8.645 9.146 -0.501 RESID 439 (E): N 117.530 117.530 118.499 -0.969 RESID 439 (E): HA 4.284 4.284 4.302 -0.018 RESID 439 (E): CA 57.440 57.440 55.986 1.454 RESID 439 (E): CB 30.295 30.295 29.682 0.613 RESID 439 (E): H 8.302 8.302 8.225 0.077 RESID 440 (G): N 107.589 107.589 108.705 -1.116 RESID 440 (G): CA 47.353 47.353 45.750 1.603 RESID 440 (G): H 7.518 7.518 8.131 -0.613 RESID 441 (A): N 126.673 126.673 125.665 1.008 RESID 441 (A): HA 4.180 4.180 4.288 -0.108 RESID 441 (A): CA 53.717 53.717 52.965 0.752 RESID 441 (A): CB 19.127 19.127 18.660 0.467 RESID 441 (A): H 9.114 9.114 8.592 0.522 RESID 442 (N): N 113.951 113.951 115.516 -1.565 RESID 442 (N): HA 4.655 4.655 4.852 -0.197 RESID 442 (N): CA 52.940 52.940 52.992 -0.052 RESID 442 (N): CB 39.264 39.264 39.232 0.032 RESID 442 (N): H 8.072 8.072 7.720 0.352 RESID 443 (C): N 122.245 122.245 119.849 2.396 RESID 443 (C): HA 4.070 4.070 4.224 -0.154 RESID 443 (C): CA 60.661 60.661 59.987 0.674 RESID 443 (C): CB 31.037 31.037 27.881 3.156 RESID 443 (C): H 7.237 7.237 7.405 -0.168 RESID 444 (T): N 120.684 120.684 117.701 2.983 RESID 444 (T): HA 4.411 4.411 4.340 0.071 RESID 444 (T): CA 61.110 61.110 61.518 -0.408 RESID 444 (T): CB 68.937 68.937 68.718 0.219 RESID 444 (T): H 9.033 9.033 8.292 0.741 RESID 445 (R): N 123.977 123.977 121.189 2.788 RESID 445 (R): HA 4.329 4.329 4.412 -0.083 RESID 445 (R): CA 56.416 56.416 55.482 0.934 RESID 445 (R): CB 30.604 30.604 32.649 -2.045 RESID 445 (R): H 7.927 7.927 7.536 0.391 RESID 446 (I): N 132.203 132.203 122.686 9.517 RESID 446 (I): HA 3.609 3.609 4.131 -0.522 RESID 446 (I): CA 63.023 63.023 60.969 2.054 RESID 446 (I): CB 38.463 38.463 38.299 0.164 RESID 446 (I): H 9.010 9.010 8.620 0.390 RESID 447 (D): N 116.309 116.309 119.575 -3.266 RESID 447 (D): HA 4.555 4.555 4.716 -0.161 RESID 447 (D): CA 52.727 52.727 53.986 -1.259 RESID 447 (D): CB 40.177 40.177 39.728 0.449 RESID 447 (D): H 8.191 8.191 8.131 0.060 RESID 448 (C): N 121.173 121.173 119.889 1.284 RESID 448 (C): HA 3.913 3.913 4.478 -0.565 RESID 448 (C): CA 62.082 62.082 59.019 3.063 RESID 448 (C): CB 31.510 31.510 27.293 4.217 RESID 448 (C): H 7.113 7.113 7.883 -0.770 RESID 449 (L): N 128.150 128.150 127.834 0.316 RESID 449 (L): HA 4.657 4.657 4.747 -0.090 RESID 449 (L): CA 55.144 55.144 53.948 1.196 RESID 449 (L): CB 43.004 43.004 41.219 1.785 RESID 449 (L): H 8.451 8.451 8.512 -0.061 RESID 450 (F): N 120.646 120.646 119.740 0.906 RESID 450 (F): HA 4.527 4.527 4.852 -0.325 RESID 450 (F): CA 58.198 58.198 54.626 3.572 RESID 450 (F): CB 39.901 39.901 40.805 -0.904 RESID 450 (F): H 8.390 8.390 7.221 1.169 RESID 451 (G): N 104.118 104.118 109.001 -4.883 RESID 451 (G): CA 47.675 47.675 44.867 2.808 RESID 451 (G): H 8.643 8.643 8.314 0.329 RESID 452 (H): N 119.710 119.710 125.262 -5.552 RESID 452 (H): HA 4.725 4.725 4.779 -0.054 RESID 452 (H): CA 54.408 54.408 52.634 1.774 RESID 452 (H): CB 29.515 29.515 31.699 -2.184 RESID 452 (H): H 6.951 6.951 8.038 -1.087 RESID 453 (P): HA 4.291 4.291 4.379 -0.088 RESID 453 (P): CA 63.872 63.872 63.078 0.794 RESID 453 (P): CB 32.724 32.724 32.687 0.037 RESID 454 (I): N 122.942 122.942 118.684 4.258 RESID 454 (I): HA 3.787 3.787 4.243 -0.456 RESID 454 (I): CA 61.010 61.010 60.256 0.754 RESID 454 (I): CB 40.204 40.204 42.892 -2.688 RESID 454 (I): H 8.189 8.189 7.939 0.250 RESID 455 (N): N 128.496 128.496 124.221 4.275 RESID 455 (N): HA 4.641 4.641 4.647 -0.006 RESID 455 (N): CA 52.832 52.832 54.046 -1.214 RESID 455 (N): CB 36.969 36.969 37.986 -1.017 RESID 455 (N): H 8.791 8.791 8.553 0.238 RESID 456 (E): N 120.059 120.059 124.285 -4.226 RESID 456 (E): HA 4.318 4.318 4.507 -0.189 RESID 456 (E): CA 55.588 55.588 55.210 0.378 RESID 456 (E): CB 33.826 33.826 33.954 -0.128 RESID 456 (E): H 8.177 8.177 8.062 0.115 RESID 457 (D): N 124.404 124.404 122.635 1.769 RESID 457 (D): HA 4.446 4.446 5.173 -0.727 RESID 457 (D): CA 55.594 55.594 53.132 2.462 RESID 457 (D): CB 41.033 41.033 41.828 -0.795 RESID 457 (D): H 8.923 8.923 8.361 0.562 RESID 458 (C): N 125.765 125.765 123.502 2.263 RESID 458 (C): HA 3.360 3.360 4.256 -0.896 RESID 458 (C): CA 61.284 61.284 59.614 1.670 RESID 458 (C): CB 31.125 31.125 29.134 1.991 RESID 458 (C): H 9.113 9.113 8.026 1.087 RESID 459 (R): N 130.790 130.790 123.663 7.127 RESID 459 (R): HA 3.875 3.875 4.114 -0.239 RESID 459 (R): CA 58.610 58.610 57.856 0.754 RESID 459 (R): CB 29.566 29.566 29.676 -0.110 RESID 459 (R): H 8.601 8.601 8.447 0.154 RESID 460 (F): N 119.175 119.175 118.313 0.862 RESID 460 (F): HA 4.560 4.560 4.497 0.063 RESID 460 (F): CA 58.367 58.367 58.403 -0.036 RESID 460 (F): CB 39.049 39.049 39.691 -0.642 RESID 460 (F): H 8.589 8.589 7.724 0.865 RESID 461 (G): N 107.317 107.317 106.606 0.711 RESID 461 (G): CA 47.253 47.253 45.224 2.029 RESID 461 (G): H 7.386 7.386 8.541 -1.155 RESID 462 (V): N 120.829 120.829 117.812 3.017 RESID 462 (V): HA 3.674 3.674 4.338 -0.664 RESID 462 (V): CA 64.142 64.142 62.837 1.305 RESID 462 (V): CB 32.275 32.275 32.096 0.179 RESID 462 (V): H 8.881 8.881 8.294 0.587 RESID 463 (N): N 114.923 114.923 118.000 -3.077 RESID 463 (N): HA 4.667 4.667 4.696 -0.029 RESID 463 (N): CA 53.316 53.316 53.833 -0.517 RESID 463 (N): CB 39.355 39.355 38.723 0.632 RESID 463 (N): H 7.819 7.819 8.297 -0.478 RESID 464 (C): N 121.670 121.670 121.229 0.441 RESID 464 (C): HA 3.770 3.770 3.889 -0.119 RESID 464 (C): CA 61.725 61.725 60.025 1.700 RESID 464 (C): CB 30.891 30.891 27.210 3.680 RESID 464 (C): H 7.049 7.049 8.184 -1.135 RESID 465 (K): N 131.072 131.072 126.048 5.024 RESID 465 (K): HA 4.312 4.312 4.382 -0.070 RESID 465 (K): CA 55.230 55.230 55.587 -0.357 RESID 465 (K): CB 32.794 32.794 32.196 0.598 RESID 465 (K): H 8.836 8.836 8.241 0.595 RESID 466 (N): N 119.130 119.130 117.729 1.401 RESID 466 (N): HA 4.596 4.596 4.579 0.017 RESID 466 (N): CA 52.210 52.210 52.649 -0.439 RESID 466 (N): CB 38.827 38.827 39.796 -0.969 RESID 466 (N): H 7.660 7.660 7.835 -0.175 RESID 467 (I): N 125.111 125.111 116.768 8.343 RESID 467 (I): HA 3.539 3.539 4.144 -0.605 RESID 467 (I): CA 64.493 64.493 60.519 3.974 RESID 467 (I): CB 38.068 38.068 38.745 -0.677 RESID 467 (I): H 8.475 8.475 7.332 1.143 RESID 468 (Y): N 118.920 118.920 117.850 1.070 RESID 468 (Y): HA 4.538 4.538 4.800 -0.262 RESID 468 (Y): CA 57.003 57.003 55.117 1.886 RESID 468 (Y): CB 37.716 37.716 36.762 0.954 RESID 468 (Y): H 7.462 7.462 7.107 0.355 RESID 469 (C): N 122.658 122.658 121.659 0.999 RESID 469 (C): HA 4.009 4.009 4.582 -0.573 RESID 469 (C): CA 62.039 62.039 58.218 3.821 RESID 469 (C): CB 31.455 31.455 28.009 3.446 RESID 469 (C): H 7.305 7.305 8.247 -0.942 RESID 470 (L): N 130.238 130.238 126.924 3.314 RESID 470 (L): HA 4.353 4.353 4.377 -0.024 RESID 470 (L): CA 55.947 55.947 54.245 1.702 RESID 470 (L): CB 42.125 42.125 41.493 0.632 RESID 470 (L): H 9.002 9.002 8.460 0.542 RESID 471 (F): N 120.946 120.946 117.892 3.054 RESID 471 (F): HA 4.576 4.576 4.547 0.029 RESID 471 (F): CA 59.242 59.242 55.544 3.698 RESID 471 (F): CB 39.865 39.865 40.222 -0.357 RESID 471 (F): H 8.519 8.519 7.026 1.493 RESID 472 (R): N 116.975 116.975 120.926 -3.951 RESID 472 (R): HA 4.331 4.331 4.369 -0.038 RESID 472 (R): CA 56.933 56.933 54.955 1.978 RESID 472 (R): CB 31.822 31.822 31.840 -0.018 RESID 472 (R): H 8.417 8.417 8.685 -0.268 RESID 473 (H): N 118.809 118.809 123.319 -4.510 RESID 473 (H): HA 4.991 4.991 4.845 0.146 RESID 473 (H): CA 55.311 55.311 53.738 1.573 RESID 473 (H): CB 30.613 30.613 30.216 0.397 RESID 473 (H): H 8.499 8.499 8.500 -0.001 RESID 474 (P): HA 4.742 4.742 4.586 0.156 RESID 474 (P): CA 61.250 61.250 61.906 -0.655 RESID 474 (P): CB 30.743 30.743 31.011 -0.268 RESID 475 (P): HA 4.279 4.279 4.376 -0.097 RESID 475 (P): CA 63.941 63.941 63.515 0.426 RESID 475 (P): CB 32.122 32.122 31.374 0.748 RESID 476 (G): N 106.525 106.525 111.756 -5.231 RESID 476 (G): CA 45.142 45.142 44.731 0.411 RESID 476 (G): H 8.359 8.359 8.791 -0.432 RESID 477 (R): N 121.516 121.516 119.762 1.754 RESID 477 (R): HA 4.223 4.223 4.737 -0.514 RESID 477 (R): CA 57.021 57.021 55.576 1.445 RESID 477 (R): CB 31.388 31.388 31.124 0.264 RESID 477 (R): H 7.255 7.255 7.773 -0.518 RESID 478 (V): N 128.411 128.411 122.231 6.180 RESID 478 (V): HA 4.054 4.054 4.354 -0.300 RESID 478 (V): CA 61.925 61.925 60.768 1.157 RESID 478 (V): CB 33.788 33.788 33.599 0.189 RESID 478 (V): H 8.569 8.569 8.305 0.264 RESID 479 (L): N 127.195 127.195 121.126 6.069 RESID 479 (L): HA 4.462 4.462 4.664 -0.202 RESID 479 (L): CA 52.474 52.474 52.303 0.171 RESID 479 (L): CB 42.068 42.068 43.748 -1.680 RESID 479 (L): H 8.338 8.338 8.122 0.216 RESID 480 (P): HA 4.251 4.251 4.477 -0.226 RESID 480 (P): CA 63.072 63.072 62.649 0.423 RESID 480 (P): CB 32.313 32.313 32.042 0.271 RESID 481 (E): N 120.828 120.828 121.697 -0.869 RESID 481 (E): HA 4.089 4.089 4.469 -0.380 RESID 481 (E): CA 56.521 56.521 55.752 0.770 RESID 481 (E): CB 31.032 31.032 31.503 -0.471 RESID 481 (E): H 8.328 8.328 8.476 -0.148 RESID 482 (K): N 123.778 123.778 124.090 -0.312 RESID 482 (K): HA 4.166 4.166 4.520 -0.354 RESID 482 (K): CA 56.581 56.581 56.550 0.031 RESID 482 (K): CB 33.279 33.279 32.449 0.830 RESID 482 (K): H 8.332 8.332 8.463 -0.131 N HA C CA CB H RESID 406 (L): 4.638 0.205 ----- 0.606 1.653 0.038 RESID 407 (G): 4.634 ----- ----- 1.254 ----- 0.848 RESID 408 (S): -1.965 -0.455 ----- 1.515 -0.272 -0.214 RESID 409 (E): -0.001 -0.393 ----- 0.673 0.213 0.157 RESID 410 (K): -1.863 -0.134 ----- 0.307 1.343 -0.358 RESID 411 (S): -1.612 0.055 ----- -0.897 1.360 0.504 RESID 412 (L): -4.312 -0.133 ----- -0.815 0.569 -0.455 RESID 413 (E): 4.126 -0.279 ----- -0.328 -0.581 0.378 RESID 414 (Q): 6.621 -0.855 ----- 0.563 -1.831 0.261 RESID 415 (C): 4.319 -0.555 ----- 0.153 1.656 0.912 RESID 416 (K): 6.923 -0.854 ----- 2.190 0.178 -0.241 RESID 417 (F): 0.951 -0.071 ----- 0.268 -1.257 0.798 RESID 418 (G): -1.305 ----- ----- 1.571 ----- -1.036 RESID 419 (T): 1.029 -0.329 ----- 1.880 -0.316 0.199 RESID 420 (H): -3.414 -0.217 ----- 0.218 -0.118 0.393 RESID 421 (C): 2.364 -0.416 ----- 2.047 4.403 -1.098 RESID 422 (T): -2.301 -0.011 ----- 0.215 1.425 0.327 RESID 423 (N): 1.759 -0.051 ----- -0.727 -2.218 0.034 RESID 424 (K): 4.294 -0.355 ----- 2.377 -0.100 0.466 RESID 425 (R): -5.278 0.277 ----- -1.576 2.429 -0.713 RESID 426 (C): 4.368 -0.489 ----- 1.724 1.939 -0.999 RESID 427 (K): 2.765 0.122 ----- 1.158 1.665 -0.061 RESID 428 (Y): 8.386 -0.132 ----- 1.807 -1.997 0.581 RESID 429 (R): -1.440 -0.093 ----- 4.189 0.881 -0.038 RESID 430 (H): -1.160 -0.302 ----- 1.718 -3.175 -0.623 RESID 431 (A): 0.478 -0.446 ----- -0.096 -1.143 -0.724 RESID 432 (R): -0.837 -0.341 ----- -0.554 0.736 -0.346 RESID 433 (S): -1.740 0.025 ----- -1.093 0.232 -0.221 RESID 434 (H): 3.177 -0.142 ----- 2.000 1.118 -0.226 RESID 435 (I): 0.274 -0.366 ----- 2.111 1.366 -0.120 RESID 436 (M): 0.748 -0.636 ----- -1.341 -1.901 -0.030 RESID 437 (C): 8.573 -1.710 ----- 3.280 1.614 0.861 RESID 438 (R): 4.839 -0.275 ----- 0.628 0.122 -0.501 RESID 439 (E): -0.969 -0.018 ----- 1.454 0.613 0.077 RESID 440 (G): -1.116 ----- ----- 1.603 ----- -0.613 RESID 441 (A): 1.008 -0.108 ----- 0.752 0.467 0.522 RESID 442 (N): -1.565 -0.197 ----- -0.052 0.032 0.352 RESID 443 (C): 2.396 -0.154 ----- 0.674 3.156 -0.168 RESID 444 (T): 2.983 0.071 ----- -0.408 0.219 0.741 RESID 445 (R): 2.788 -0.083 ----- 0.934 -2.045 0.391 RESID 446 (I): 9.517 -0.522 ----- 2.054 0.164 0.390 RESID 447 (D): -3.266 -0.161 ----- -1.259 0.449 0.060 RESID 448 (C): 1.284 -0.565 ----- 3.063 4.217 -0.770 RESID 449 (L): 0.316 -0.090 ----- 1.196 1.785 -0.061 RESID 450 (F): 0.906 -0.325 ----- 3.572 -0.904 1.169 RESID 451 (G): -4.883 ----- ----- 2.808 ----- 0.329 RESID 452 (H): -5.552 -0.054 ----- 1.774 -2.184 -1.087 RESID 453 (P): ----- -0.088 ----- 0.794 0.037 ----- RESID 454 (I): 4.258 -0.456 ----- 0.754 -2.688 0.250 RESID 455 (N): 4.275 -0.006 ----- -1.214 -1.017 0.238 RESID 456 (E): -4.226 -0.189 ----- 0.378 -0.128 0.115 RESID 457 (D): 1.769 -0.727 ----- 2.462 -0.795 0.562 RESID 458 (C): 2.263 -0.896 ----- 1.670 1.991 1.087 RESID 459 (R): 7.127 -0.239 ----- 0.754 -0.110 0.154 RESID 460 (F): 0.862 0.063 ----- -0.036 -0.642 0.865 RESID 461 (G): 0.711 ----- ----- 2.029 ----- -1.155 RESID 462 (V): 3.017 -0.664 ----- 1.305 0.179 0.587 RESID 463 (N): -3.077 -0.029 ----- -0.517 0.632 -0.478 RESID 464 (C): 0.441 -0.119 ----- 1.700 3.680 -1.135 RESID 465 (K): 5.024 -0.070 ----- -0.357 0.598 0.595 RESID 466 (N): 1.401 0.017 ----- -0.439 -0.969 -0.175 RESID 467 (I): 8.343 -0.605 ----- 3.974 -0.677 1.143 RESID 468 (Y): 1.070 -0.262 ----- 1.886 0.954 0.355 RESID 469 (C): 0.999 -0.573 ----- 3.821 3.446 -0.942 RESID 470 (L): 3.314 -0.024 ----- 1.702 0.632 0.542 RESID 471 (F): 3.054 0.029 ----- 3.698 -0.357 1.493 RESID 472 (R): -3.951 -0.038 ----- 1.978 -0.018 -0.268 RESID 473 (H): -4.510 0.146 ----- 1.573 0.397 -0.001 RESID 474 (P): ----- 0.156 ----- -0.655 -0.268 ----- RESID 475 (P): ----- -0.097 ----- 0.426 0.748 ----- RESID 476 (G): -5.231 ----- ----- 0.411 ----- -0.432 RESID 477 (R): 1.754 -0.514 ----- 1.445 0.264 -0.518 RESID 478 (V): 6.180 -0.300 ----- 1.157 0.189 0.264 RESID 479 (L): 6.069 -0.202 ----- 0.171 -1.680 0.216 RESID 480 (P): ----- -0.226 ----- 0.423 0.271 ----- RESID 481 (E): -0.869 -0.380 ----- 0.770 -0.471 -0.148 RESID 482 (K): -0.312 -0.354 ----- 0.031 0.830 -0.131 DATA CS_STAT_INFO N RMS: 3.825 ppm Count: 73 Average Difference: -1.255 +/- 3.638 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 84 Average Difference: 0.199 +/- 0.334 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: 1.653 ppm Count: 78 Average Difference: -1.004 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 72 Average Difference: -0.288 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 73 Average Difference: -0.043 +/- 0.603 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.665 -0.309 RESID 405 (P): CA 63.329 63.329 62.497 0.832 RESID 405 (P): CB 32.603 32.603 32.789 -0.186 RESID 406 (L): N 122.497 122.497 120.798 1.699 RESID 406 (L): HA 4.231 4.231 4.590 -0.359 RESID 406 (L): CA 55.838 55.838 54.341 1.497 RESID 406 (L): CB 42.529 42.529 44.023 -1.494 RESID 406 (L): H 8.571 8.571 8.151 0.420 RESID 407 (G): N 110.132 110.132 109.331 0.801 RESID 407 (G): CA 45.746 45.746 44.274 1.472 RESID 407 (G): H 8.504 8.504 8.527 -0.023 RESID 408 (S): N 114.820 114.820 116.102 -1.282 RESID 408 (S): HA 4.321 4.321 4.641 -0.320 RESID 408 (S): CA 58.629 58.629 57.679 0.950 RESID 408 (S): CB 64.171 64.171 65.463 -1.292 RESID 408 (S): H 8.087 8.087 8.192 -0.105 RESID 409 (E): N 122.539 122.539 120.058 2.481 RESID 409 (E): HA 4.137 4.137 4.520 -0.383 RESID 409 (E): CA 57.076 57.076 56.495 0.581 RESID 409 (E): CB 30.420 30.420 29.913 0.506 RESID 409 (E): H 8.483 8.483 8.415 0.068 RESID 410 (K): N 120.141 120.141 122.012 -1.871 RESID 410 (K): HA 4.332 4.332 4.518 -0.186 RESID 410 (K): CA 56.279 56.279 56.416 -0.137 RESID 410 (K): CB 33.875 33.875 32.525 1.350 RESID 410 (K): H 7.997 7.997 8.331 -0.334 RESID 411 (S): N 114.672 114.672 115.814 -1.142 RESID 411 (S): HA 4.542 4.542 4.697 -0.155 RESID 411 (S): CA 56.092 56.092 57.582 -1.490 RESID 411 (S): CB 65.009 65.009 64.248 0.761 RESID 411 (S): H 8.214 8.214 7.686 0.528 RESID 412 (L): N 122.535 122.535 122.353 0.182 RESID 412 (L): HA 3.938 3.938 4.456 -0.518 RESID 412 (L): CA 55.495 55.495 53.723 1.772 RESID 412 (L): CB 42.864 42.864 41.638 1.226 RESID 412 (L): H 8.487 8.487 8.659 -0.172 RESID 413 (E): N 121.582 121.582 118.135 3.447 RESID 413 (E): HA 3.804 3.804 4.626 -0.822 RESID 413 (E): CA 57.749 57.749 54.913 2.836 RESID 413 (E): CB 29.807 29.807 32.133 -2.326 RESID 413 (E): H 8.483 8.483 8.120 0.363 RESID 414 (Q): N 124.052 124.052 119.184 4.868 RESID 414 (Q): HA 3.768 3.768 4.798 -1.030 RESID 414 (Q): CA 55.415 55.415 54.647 0.768 RESID 414 (Q): CB 29.918 29.918 31.640 -1.722 RESID 414 (Q): H 8.475 8.475 8.537 -0.062 RESID 415 (C): N 129.067 129.067 123.525 5.542 RESID 415 (C): HA 3.668 3.668 4.241 -0.573 RESID 415 (C): CA 61.173 61.173 60.530 0.643 RESID 415 (C): CB 30.342 30.342 28.485 1.857 RESID 415 (C): H 9.290 9.290 8.411 0.879 RESID 416 (K): N 129.282 129.282 121.865 7.417 RESID 416 (K): HA 3.814 3.814 4.806 -0.992 RESID 416 (K): CA 58.772 58.772 56.809 1.963 RESID 416 (K): CB 32.186 32.186 32.271 -0.085 RESID 416 (K): H 8.623 8.623 8.910 -0.287 RESID 417 (F): N 119.338 119.338 118.831 0.507 RESID 417 (F): HA 4.613 4.613 4.615 -0.002 RESID 417 (F): CA 58.971 58.971 59.046 -0.075 RESID 417 (F): CB 39.352 39.352 40.520 -1.168 RESID 417 (F): H 8.603 8.603 7.845 0.758 RESID 418 (G): N 107.206 107.206 107.773 -0.567 RESID 418 (G): CA 47.937 47.937 46.406 1.531 RESID 418 (G): H 7.472 7.472 8.592 -1.120 RESID 419 (T): N 117.234 117.234 117.399 -0.165 RESID 419 (T): HA 4.002 4.002 4.375 -0.373 RESID 419 (T): CA 63.842 63.842 62.970 0.872 RESID 419 (T): CB 68.778 68.778 69.033 -0.255 RESID 419 (T): H 8.740 8.740 8.607 0.133 RESID 420 (H): N 118.028 118.028 121.677 -3.649 RESID 420 (H): HA 4.581 4.581 4.805 -0.224 RESID 420 (H): CA 55.612 55.612 55.587 0.025 RESID 420 (H): CB 29.751 29.751 30.182 -0.431 RESID 420 (H): H 8.059 8.059 7.710 0.349 RESID 421 (C): N 122.824 122.824 120.191 2.633 RESID 421 (C): HA 3.849 3.849 4.243 -0.394 RESID 421 (C): CA 61.733 61.733 59.716 2.017 RESID 421 (C): CB 30.570 30.570 26.436 4.134 RESID 421 (C): H 7.288 7.288 8.077 -0.789 RESID 422 (T): N 119.018 119.018 120.691 -1.673 RESID 422 (T): HA 4.348 4.348 4.428 -0.080 RESID 422 (T): CA 61.292 61.292 60.852 0.440 RESID 422 (T): CB 69.612 69.612 68.556 1.056 RESID 422 (T): H 8.435 8.435 7.985 0.450 RESID 423 (N): N 121.923 121.923 119.730 2.193 RESID 423 (N): HA 4.690 4.690 4.814 -0.124 RESID 423 (N): CA 52.203 52.203 52.434 -0.231 RESID 423 (N): CB 38.747 38.747 40.698 -1.951 RESID 423 (N): H 7.924 7.924 7.885 0.039 RESID 424 (K): N 127.775 127.775 123.194 4.581 RESID 424 (K): HA 3.922 3.922 4.119 -0.197 RESID 424 (K): CA 58.647 58.647 57.960 0.687 RESID 424 (K): CB 32.289 32.289 32.995 -0.706 RESID 424 (K): H 9.094 9.094 8.684 0.410 RESID 425 (R): N 116.206 116.206 115.018 1.188 RESID 425 (R): HA 4.270 4.270 4.622 -0.352 RESID 425 (R): CA 54.832 54.832 54.608 0.224 RESID 425 (R): CB 29.549 29.549 28.975 0.574 RESID 425 (R): H 7.825 7.825 7.656 0.169 RESID 426 (C): N 123.387 123.387 121.513 1.874 RESID 426 (C): HA 3.867 3.867 4.482 -0.615 RESID 426 (C): CA 62.205 62.205 60.581 1.624 RESID 426 (C): CB 30.940 30.940 29.150 1.790 RESID 426 (C): H 7.273 7.273 8.361 -1.088 RESID 427 (K): N 128.443 128.443 127.906 0.537 RESID 427 (K): HA 4.299 4.299 4.240 0.059 RESID 427 (K): CA 57.047 57.047 55.456 1.591 RESID 427 (K): CB 33.275 33.275 31.652 1.623 RESID 427 (K): H 8.525 8.525 8.549 -0.024 RESID 428 (Y): N 123.059 123.059 115.654 7.405 RESID 428 (Y): HA 4.569 4.569 4.524 0.045 RESID 428 (Y): CA 58.470 58.470 56.803 1.667 RESID 428 (Y): CB 39.830 39.830 41.238 -1.408 RESID 428 (Y): H 8.066 8.066 7.567 0.499 RESID 429 (R): N 116.840 116.840 119.014 -2.174 RESID 429 (R): HA 4.429 4.429 4.499 -0.070 RESID 429 (R): CA 58.979 58.979 54.406 4.573 RESID 429 (R): CB 33.073 33.073 32.260 0.813 RESID 429 (R): H 8.275 8.275 8.669 -0.394 RESID 430 (H): N 117.522 117.522 119.605 -2.083 RESID 430 (H): HA 4.553 4.553 4.820 -0.267 RESID 430 (H): CA 56.912 56.912 55.149 1.763 RESID 430 (H): CB 30.715 30.715 33.029 -2.314 RESID 430 (H): H 8.154 8.154 8.693 -0.539 RESID 431 (A): N 126.087 126.087 126.692 -0.605 RESID 431 (A): HA 4.106 4.106 4.404 -0.298 RESID 431 (A): CA 51.833 51.833 52.123 -0.290 RESID 431 (A): CB 18.291 18.291 19.221 -0.930 RESID 431 (A): H 8.061 8.061 8.754 -0.693 RESID 432 (R): N 121.538 121.538 122.429 -0.891 RESID 432 (R): HA 4.280 4.280 4.548 -0.268 RESID 432 (R): CA 55.492 55.492 56.059 -0.567 RESID 432 (R): CB 31.353 31.353 30.543 0.810 RESID 432 (R): H 8.630 8.630 8.875 -0.245 RESID 433 (S): N 112.439 112.439 114.877 -2.438 RESID 433 (S): HA 4.463 4.463 4.636 -0.173 RESID 433 (S): CA 56.566 56.566 57.192 -0.626 RESID 433 (S): CB 64.803 64.803 65.380 -0.577 RESID 433 (S): H 7.450 7.450 7.806 -0.356 RESID 434 (H): N 121.494 121.494 117.931 3.563 RESID 434 (H): HA 4.279 4.279 3.276 1.003 RESID 434 (H): CA 56.955 56.955 54.726 2.229 RESID 434 (H): CB 29.834 29.834 28.772 1.062 RESID 434 (H): H 8.132 8.132 8.406 -0.274 RESID 435 (I): N 123.851 123.851 122.512 1.339 RESID 435 (I): HA 3.506 3.506 4.025 -0.519 RESID 435 (I): CA 61.345 61.345 58.893 2.452 RESID 435 (I): CB 37.765 37.765 36.578 1.187 RESID 435 (I): H 7.858 7.858 7.942 -0.084 RESID 436 (M): N 125.294 125.294 124.747 0.547 RESID 436 (M): HA 4.050 4.050 4.710 -0.660 RESID 436 (M): CA 54.733 54.733 56.185 -1.452 RESID 436 (M): CB 31.934 31.934 33.992 -2.058 RESID 436 (M): H 8.317 8.317 8.451 -0.134 RESID 437 (C): N 127.958 127.958 119.274 8.684 RESID 437 (C): HA 3.389 3.389 5.070 -1.681 RESID 437 (C): CA 61.544 61.544 58.292 3.252 RESID 437 (C): CB 31.325 31.325 29.351 1.974 RESID 437 (C): H 9.255 9.255 8.409 0.846 RESID 438 (R): N 131.582 131.582 127.515 4.067 RESID 438 (R): HA 3.887 3.887 4.175 -0.288 RESID 438 (R): CA 59.466 59.466 58.710 0.756 RESID 438 (R): CB 30.251 30.251 30.033 0.218 RESID 438 (R): H 8.645 8.645 9.134 -0.489 RESID 439 (E): N 117.530 117.530 118.475 -0.945 RESID 439 (E): HA 4.284 4.284 4.306 -0.022 RESID 439 (E): CA 57.440 57.440 56.095 1.345 RESID 439 (E): CB 30.295 30.295 29.826 0.469 RESID 439 (E): H 8.302 8.302 8.188 0.114 RESID 440 (G): N 107.589 107.589 108.843 -1.254 RESID 440 (G): CA 47.353 47.353 45.792 1.561 RESID 440 (G): H 7.518 7.518 8.142 -0.624 RESID 441 (A): N 126.673 126.673 125.429 1.244 RESID 441 (A): HA 4.180 4.180 4.208 -0.028 RESID 441 (A): CA 53.717 53.717 52.836 0.881 RESID 441 (A): CB 19.127 19.127 18.513 0.614 RESID 441 (A): H 9.114 9.114 8.479 0.635 RESID 442 (N): N 113.951 113.951 115.433 -1.482 RESID 442 (N): HA 4.655 4.655 4.808 -0.153 RESID 442 (N): CA 52.940 52.940 53.136 -0.196 RESID 442 (N): CB 39.264 39.264 39.232 0.032 RESID 442 (N): H 8.072 8.072 7.775 0.297 RESID 443 (C): N 122.245 122.245 120.140 2.105 RESID 443 (C): HA 4.070 4.070 4.217 -0.147 RESID 443 (C): CA 60.661 60.661 60.019 0.642 RESID 443 (C): CB 31.037 31.037 27.722 3.315 RESID 443 (C): H 7.237 7.237 7.393 -0.156 RESID 444 (T): N 120.684 120.684 116.528 4.156 RESID 444 (T): HA 4.411 4.411 4.371 0.040 RESID 444 (T): CA 61.110 61.110 61.512 -0.402 RESID 444 (T): CB 68.937 68.937 68.594 0.343 RESID 444 (T): H 9.033 9.033 8.347 0.686 RESID 445 (R): N 123.977 123.977 121.213 2.764 RESID 445 (R): HA 4.329 4.329 4.507 -0.178 RESID 445 (R): CA 56.416 56.416 55.473 0.943 RESID 445 (R): CB 30.604 30.604 32.045 -1.441 RESID 445 (R): H 7.927 7.927 7.544 0.383 RESID 446 (I): N 132.203 132.203 123.220 8.983 RESID 446 (I): HA 3.609 3.609 4.253 -0.644 RESID 446 (I): CA 63.023 63.023 61.957 1.066 RESID 446 (I): CB 38.463 38.463 38.681 -0.218 RESID 446 (I): H 9.010 9.010 8.514 0.496 RESID 447 (D): N 116.309 116.309 118.470 -2.161 RESID 447 (D): HA 4.555 4.555 4.696 -0.141 RESID 447 (D): CA 52.727 52.727 53.441 -0.714 RESID 447 (D): CB 40.177 40.177 39.571 0.606 RESID 447 (D): H 8.191 8.191 8.169 0.022 RESID 448 (C): N 121.173 121.173 119.587 1.586 RESID 448 (C): HA 3.913 3.913 4.304 -0.391 RESID 448 (C): CA 62.082 62.082 59.639 2.443 RESID 448 (C): CB 31.510 31.510 27.006 4.504 RESID 448 (C): H 7.113 7.113 7.967 -0.854 RESID 449 (L): N 128.150 128.150 130.668 -2.518 RESID 449 (L): HA 4.657 4.657 4.596 0.061 RESID 449 (L): CA 55.144 55.144 54.246 0.898 RESID 449 (L): CB 43.004 43.004 41.292 1.712 RESID 449 (L): H 8.451 8.451 8.503 -0.052 RESID 450 (F): N 120.646 120.646 118.698 1.948 RESID 450 (F): HA 4.527 4.527 4.938 -0.411 RESID 450 (F): CA 58.198 58.198 54.315 3.883 RESID 450 (F): CB 39.901 39.901 41.733 -1.832 RESID 450 (F): H 8.390 8.390 7.096 1.294 RESID 451 (G): N 104.118 104.118 109.002 -4.884 RESID 451 (G): CA 47.675 47.675 44.766 2.909 RESID 451 (G): H 8.643 8.643 8.294 0.349 RESID 452 (H): N 119.710 119.710 124.586 -4.876 RESID 452 (H): HA 4.725 4.725 4.791 -0.066 RESID 452 (H): CA 54.408 54.408 52.560 1.848 RESID 452 (H): CB 29.515 29.515 32.039 -2.524 RESID 452 (H): H 6.951 6.951 8.161 -1.210 RESID 453 (P): HA 4.291 4.291 4.401 -0.110 RESID 453 (P): CA 63.872 63.872 62.977 0.895 RESID 453 (P): CB 32.724 32.724 32.733 -0.009 RESID 454 (I): N 122.942 122.942 119.364 3.578 RESID 454 (I): HA 3.787 3.787 4.280 -0.493 RESID 454 (I): CA 61.010 61.010 60.195 0.815 RESID 454 (I): CB 40.204 40.204 42.929 -2.725 RESID 454 (I): H 8.189 8.189 7.935 0.254 RESID 455 (N): N 128.496 128.496 124.926 3.570 RESID 455 (N): HA 4.641 4.641 4.684 -0.043 RESID 455 (N): CA 52.832 52.832 54.044 -1.212 RESID 455 (N): CB 36.969 36.969 38.568 -1.599 RESID 455 (N): H 8.791 8.791 8.719 0.072 RESID 456 (E): N 120.059 120.059 122.509 -2.450 RESID 456 (E): HA 4.318 4.318 4.469 -0.151 RESID 456 (E): CA 55.588 55.588 55.484 0.104 RESID 456 (E): CB 33.826 33.826 34.167 -0.341 RESID 456 (E): H 8.177 8.177 8.033 0.144 RESID 457 (D): N 124.404 124.404 123.396 1.008 RESID 457 (D): HA 4.446 4.446 5.208 -0.762 RESID 457 (D): CA 55.594 55.594 52.672 2.922 RESID 457 (D): CB 41.033 41.033 41.312 -0.279 RESID 457 (D): H 8.923 8.923 8.368 0.555 RESID 458 (C): N 125.765 125.765 125.241 0.524 RESID 458 (C): HA 3.360 3.360 4.338 -0.978 RESID 458 (C): CA 61.284 61.284 60.147 1.137 RESID 458 (C): CB 31.125 31.125 29.162 1.963 RESID 458 (C): H 9.113 9.113 8.042 1.071 RESID 459 (R): N 130.790 130.790 123.691 7.099 RESID 459 (R): HA 3.875 3.875 4.269 -0.394 RESID 459 (R): CA 58.610 58.610 58.029 0.581 RESID 459 (R): CB 29.566 29.566 29.951 -0.385 RESID 459 (R): H 8.601 8.601 8.764 -0.163 RESID 460 (F): N 119.175 119.175 119.238 -0.063 RESID 460 (F): HA 4.560 4.560 4.362 0.198 RESID 460 (F): CA 58.367 58.367 59.404 -1.037 RESID 460 (F): CB 39.049 39.049 39.933 -0.884 RESID 460 (F): H 8.589 8.589 7.964 0.625 RESID 461 (G): N 107.317 107.317 105.814 1.503 RESID 461 (G): CA 47.253 47.253 45.241 2.012 RESID 461 (G): H 7.386 7.386 8.499 -1.113 RESID 462 (V): N 120.829 120.829 118.803 2.026 RESID 462 (V): HA 3.674 3.674 4.288 -0.614 RESID 462 (V): CA 64.142 64.142 62.466 1.676 RESID 462 (V): CB 32.275 32.275 31.297 0.978 RESID 462 (V): H 8.881 8.881 8.399 0.482 RESID 463 (N): N 114.923 114.923 118.209 -3.286 RESID 463 (N): HA 4.667 4.667 4.745 -0.078 RESID 463 (N): CA 53.316 53.316 53.866 -0.550 RESID 463 (N): CB 39.355 39.355 38.947 0.408 RESID 463 (N): H 7.819 7.819 8.300 -0.481 RESID 464 (C): N 121.670 121.670 121.050 0.620 RESID 464 (C): HA 3.770 3.770 3.890 -0.120 RESID 464 (C): CA 61.725 61.725 60.087 1.637 RESID 464 (C): CB 30.891 30.891 26.523 4.368 RESID 464 (C): H 7.049 7.049 8.226 -1.177 RESID 465 (K): N 131.072 131.072 126.247 4.825 RESID 465 (K): HA 4.312 4.312 4.413 -0.101 RESID 465 (K): CA 55.230 55.230 55.697 -0.467 RESID 465 (K): CB 32.794 32.794 32.326 0.468 RESID 465 (K): H 8.836 8.836 8.241 0.595 RESID 466 (N): N 119.130 119.130 117.637 1.493 RESID 466 (N): HA 4.596 4.596 4.898 -0.302 RESID 466 (N): CA 52.210 52.210 52.368 -0.159 RESID 466 (N): CB 38.827 38.827 40.221 -1.394 RESID 466 (N): H 7.660 7.660 7.504 0.156 RESID 467 (I): N 125.111 125.111 118.602 6.509 RESID 467 (I): HA 3.539 3.539 4.118 -0.579 RESID 467 (I): CA 64.493 64.493 60.333 4.160 RESID 467 (I): CB 38.068 38.068 37.179 0.889 RESID 467 (I): H 8.475 8.475 8.270 0.205 RESID 468 (Y): N 118.920 118.920 118.936 -0.016 RESID 468 (Y): HA 4.538 4.538 4.628 -0.090 RESID 468 (Y): CA 57.003 57.003 57.436 -0.433 RESID 468 (Y): CB 37.716 37.716 37.523 0.194 RESID 468 (Y): H 7.462 7.462 7.877 -0.415 RESID 469 (C): N 122.658 122.658 120.410 2.248 RESID 469 (C): HA 4.009 4.009 4.676 -0.667 RESID 469 (C): CA 62.039 62.039 57.818 4.221 RESID 469 (C): CB 31.455 31.455 28.189 3.265 RESID 469 (C): H 7.305 7.305 8.133 -0.828 RESID 470 (L): N 130.238 130.238 126.168 4.070 RESID 470 (L): HA 4.353 4.353 4.405 -0.052 RESID 470 (L): CA 55.947 55.947 54.372 1.575 RESID 470 (L): CB 42.125 42.125 41.406 0.719 RESID 470 (L): H 9.002 9.002 8.364 0.638 RESID 471 (F): N 120.946 120.946 118.332 2.614 RESID 471 (F): HA 4.576 4.576 4.664 -0.088 RESID 471 (F): CA 59.242 59.242 55.579 3.663 RESID 471 (F): CB 39.865 39.865 41.168 -1.303 RESID 471 (F): H 8.519 8.519 7.106 1.413 RESID 472 (R): N 116.975 116.975 120.771 -3.796 RESID 472 (R): HA 4.331 4.331 4.356 -0.025 RESID 472 (R): CA 56.933 56.933 54.858 2.075 RESID 472 (R): CB 31.822 31.822 31.828 -0.005 RESID 472 (R): H 8.417 8.417 9.029 -0.612 RESID 473 (H): N 118.809 118.809 122.856 -4.047 RESID 473 (H): HA 4.991 4.991 5.025 -0.034 RESID 473 (H): CA 55.311 55.311 53.637 1.674 RESID 473 (H): CB 30.613 30.613 30.344 0.269 RESID 473 (H): H 8.499 8.499 8.396 0.103 RESID 474 (P): HA 4.742 4.742 4.493 0.249 RESID 474 (P): CA 61.250 61.250 61.901 -0.651 RESID 474 (P): CB 30.743 30.743 31.085 -0.342 RESID 475 (P): HA 4.279 4.279 4.357 -0.078 RESID 475 (P): CA 63.941 63.941 63.544 0.398 RESID 475 (P): CB 32.122 32.122 31.251 0.871 RESID 476 (G): N 106.525 106.525 112.541 -6.016 RESID 476 (G): CA 45.142 45.142 44.824 0.318 RESID 476 (G): H 8.359 8.359 8.802 -0.443 RESID 477 (R): N 121.516 121.516 119.661 1.855 RESID 477 (R): HA 4.223 4.223 4.473 -0.250 RESID 477 (R): CA 57.021 57.021 55.682 1.339 RESID 477 (R): CB 31.388 31.388 31.639 -0.251 RESID 477 (R): H 7.255 7.255 7.750 -0.495 RESID 478 (V): N 128.411 128.411 117.955 10.456 RESID 478 (V): HA 4.054 4.054 4.229 -0.175 RESID 478 (V): CA 61.925 61.925 61.910 0.015 RESID 478 (V): CB 33.788 33.788 32.964 0.824 RESID 478 (V): H 8.569 8.569 8.248 0.321 RESID 479 (L): N 127.195 127.195 122.046 5.149 RESID 479 (L): HA 4.462 4.462 4.834 -0.372 RESID 479 (L): CA 52.474 52.474 52.279 0.195 RESID 479 (L): CB 42.068 42.068 44.799 -2.731 RESID 479 (L): H 8.338 8.338 8.450 -0.112 RESID 480 (P): HA 4.251 4.251 4.383 -0.132 RESID 480 (P): CA 63.072 63.072 62.921 0.151 RESID 480 (P): CB 32.313 32.313 31.756 0.557 RESID 481 (E): N 120.828 120.828 123.378 -2.550 RESID 481 (E): HA 4.089 4.089 4.486 -0.397 RESID 481 (E): CA 56.521 56.521 55.929 0.592 RESID 481 (E): CB 31.032 31.032 32.083 -1.050 RESID 481 (E): H 8.328 8.328 8.570 -0.242 RESID 482 (K): N 123.778 123.778 122.964 0.814 RESID 482 (K): HA 4.166 4.166 4.506 -0.340 RESID 482 (K): CA 56.581 56.581 56.131 0.450 RESID 482 (K): CB 33.279 33.279 32.920 0.359 RESID 482 (K): H 8.332 8.332 8.701 -0.369 N HA C CA CB H RESID 406 (L): 1.699 -0.359 ----- 1.497 -1.494 0.420 RESID 407 (G): 0.801 ----- ----- 1.472 ----- -0.023 RESID 408 (S): -1.282 -0.320 ----- 0.950 -1.292 -0.105 RESID 409 (E): 2.481 -0.383 ----- 0.581 0.506 0.068 RESID 410 (K): -1.871 -0.186 ----- -0.137 1.350 -0.334 RESID 411 (S): -1.142 -0.155 ----- -1.490 0.761 0.528 RESID 412 (L): 0.182 -0.518 ----- 1.772 1.226 -0.172 RESID 413 (E): 3.447 -0.822 ----- 2.836 -2.326 0.363 RESID 414 (Q): 4.868 -1.030 ----- 0.768 -1.722 -0.062 RESID 415 (C): 5.542 -0.573 ----- 0.643 1.857 0.879 RESID 416 (K): 7.417 -0.992 ----- 1.963 -0.085 -0.287 RESID 417 (F): 0.507 -0.002 ----- -0.075 -1.168 0.758 RESID 418 (G): -0.567 ----- ----- 1.531 ----- -1.120 RESID 419 (T): -0.165 -0.373 ----- 0.872 -0.255 0.133 RESID 420 (H): -3.649 -0.224 ----- 0.025 -0.431 0.349 RESID 421 (C): 2.633 -0.394 ----- 2.017 4.134 -0.789 RESID 422 (T): -1.673 -0.080 ----- 0.440 1.056 0.450 RESID 423 (N): 2.193 -0.124 ----- -0.231 -1.951 0.039 RESID 424 (K): 4.581 -0.197 ----- 0.687 -0.706 0.410 RESID 425 (R): 1.188 -0.352 ----- 0.224 0.574 0.169 RESID 426 (C): 1.874 -0.615 ----- 1.624 1.790 -1.088 RESID 427 (K): 0.537 0.059 ----- 1.591 1.623 -0.024 RESID 428 (Y): 7.405 0.045 ----- 1.667 -1.408 0.499 RESID 429 (R): -2.174 -0.070 ----- 4.573 0.813 -0.394 RESID 430 (H): -2.083 -0.267 ----- 1.763 -2.314 -0.539 RESID 431 (A): -0.605 -0.298 ----- -0.290 -0.930 -0.693 RESID 432 (R): -0.891 -0.268 ----- -0.567 0.810 -0.245 RESID 433 (S): -2.438 -0.173 ----- -0.626 -0.577 -0.356 RESID 434 (H): 3.563 1.003 ----- 2.229 1.062 -0.274 RESID 435 (I): 1.339 -0.519 ----- 2.452 1.187 -0.084 RESID 436 (M): 0.547 -0.660 ----- -1.452 -2.058 -0.134 RESID 437 (C): 8.684 -1.681 ----- 3.252 1.974 0.846 RESID 438 (R): 4.067 -0.288 ----- 0.756 0.218 -0.489 RESID 439 (E): -0.945 -0.022 ----- 1.345 0.469 0.114 RESID 440 (G): -1.254 ----- ----- 1.561 ----- -0.624 RESID 441 (A): 1.244 -0.028 ----- 0.881 0.614 0.635 RESID 442 (N): -1.482 -0.153 ----- -0.196 0.032 0.297 RESID 443 (C): 2.105 -0.147 ----- 0.642 3.315 -0.156 RESID 444 (T): 4.156 0.040 ----- -0.402 0.343 0.686 RESID 445 (R): 2.764 -0.178 ----- 0.943 -1.441 0.383 RESID 446 (I): 8.983 -0.644 ----- 1.066 -0.218 0.496 RESID 447 (D): -2.161 -0.141 ----- -0.714 0.606 0.022 RESID 448 (C): 1.586 -0.391 ----- 2.443 4.504 -0.854 RESID 449 (L): -2.518 0.061 ----- 0.898 1.712 -0.052 RESID 450 (F): 1.948 -0.411 ----- 3.883 -1.832 1.294 RESID 451 (G): -4.884 ----- ----- 2.909 ----- 0.349 RESID 452 (H): -4.876 -0.066 ----- 1.848 -2.524 -1.210 RESID 453 (P): ----- -0.110 ----- 0.895 -0.009 ----- RESID 454 (I): 3.578 -0.493 ----- 0.815 -2.725 0.254 RESID 455 (N): 3.570 -0.043 ----- -1.212 -1.599 0.072 RESID 456 (E): -2.450 -0.151 ----- 0.104 -0.341 0.144 RESID 457 (D): 1.008 -0.762 ----- 2.922 -0.279 0.555 RESID 458 (C): 0.524 -0.978 ----- 1.137 1.963 1.071 RESID 459 (R): 7.099 -0.394 ----- 0.581 -0.385 -0.163 RESID 460 (F): -0.063 0.198 ----- -1.037 -0.884 0.625 RESID 461 (G): 1.503 ----- ----- 2.012 ----- -1.113 RESID 462 (V): 2.026 -0.614 ----- 1.676 0.978 0.482 RESID 463 (N): -3.286 -0.078 ----- -0.550 0.408 -0.481 RESID 464 (C): 0.620 -0.120 ----- 1.637 4.368 -1.177 RESID 465 (K): 4.825 -0.101 ----- -0.467 0.468 0.595 RESID 466 (N): 1.493 -0.302 ----- -0.159 -1.394 0.156 RESID 467 (I): 6.509 -0.579 ----- 4.160 0.889 0.205 RESID 468 (Y): -0.016 -0.090 ----- -0.433 0.194 -0.415 RESID 469 (C): 2.248 -0.667 ----- 4.221 3.265 -0.828 RESID 470 (L): 4.070 -0.052 ----- 1.575 0.719 0.638 RESID 471 (F): 2.614 -0.088 ----- 3.663 -1.303 1.413 RESID 472 (R): -3.796 -0.025 ----- 2.075 -0.005 -0.612 RESID 473 (H): -4.047 -0.034 ----- 1.674 0.269 0.103 RESID 474 (P): ----- 0.249 ----- -0.651 -0.342 ----- RESID 475 (P): ----- -0.078 ----- 0.398 0.871 ----- RESID 476 (G): -6.016 ----- ----- 0.318 ----- -0.443 RESID 477 (R): 1.855 -0.250 ----- 1.339 -0.251 -0.495 RESID 478 (V): 10.456 -0.175 ----- 0.015 0.824 0.321 RESID 479 (L): 5.149 -0.372 ----- 0.195 -2.731 -0.112 RESID 480 (P): ----- -0.132 ----- 0.151 0.557 ----- RESID 481 (E): -2.550 -0.397 ----- 0.592 -1.050 -0.242 RESID 482 (K): 0.814 -0.340 ----- 0.450 0.359 -0.369 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 73 Average Difference: -1.225 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 84 Average Difference: 0.233 +/- 0.365 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: 1.669 ppm Count: 78 Average Difference: -1.017 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 72 Average Difference: -0.145 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 73 Average Difference: -0.004 +/- 0.575 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.678 -0.322 RESID 405 (P): CA 63.329 63.329 62.611 0.718 RESID 405 (P): CB 32.603 32.603 32.410 0.194 RESID 406 (L): N 122.497 122.497 121.587 0.910 RESID 406 (L): HA 4.231 4.231 4.630 -0.399 RESID 406 (L): CA 55.838 55.838 54.266 1.572 RESID 406 (L): CB 42.529 42.529 44.658 -2.129 RESID 406 (L): H 8.571 8.571 8.197 0.374 RESID 407 (G): N 110.132 110.132 108.159 1.973 RESID 407 (G): CA 45.746 45.746 45.059 0.688 RESID 407 (G): H 8.504 8.504 8.312 0.192 RESID 408 (S): N 114.820 114.820 116.381 -1.561 RESID 408 (S): HA 4.321 4.321 4.618 -0.297 RESID 408 (S): CA 58.629 58.629 57.819 0.810 RESID 408 (S): CB 64.171 64.171 63.399 0.772 RESID 408 (S): H 8.087 8.087 7.994 0.093 RESID 409 (E): N 122.539 122.539 116.497 6.042 RESID 409 (E): HA 4.137 4.137 4.517 -0.380 RESID 409 (E): CA 57.076 57.076 56.501 0.575 RESID 409 (E): CB 30.420 30.420 29.662 0.758 RESID 409 (E): H 8.483 8.483 7.682 0.801 RESID 410 (K): N 120.141 120.141 122.257 -2.116 RESID 410 (K): HA 4.332 4.332 4.484 -0.152 RESID 410 (K): CA 56.279 56.279 56.594 -0.315 RESID 410 (K): CB 33.875 33.875 32.747 1.128 RESID 410 (K): H 7.997 7.997 8.333 -0.336 RESID 411 (S): N 114.672 114.672 114.915 -0.243 RESID 411 (S): HA 4.542 4.542 4.735 -0.193 RESID 411 (S): CA 56.092 56.092 56.708 -0.616 RESID 411 (S): CB 65.009 65.009 64.323 0.686 RESID 411 (S): H 8.214 8.214 7.530 0.684 RESID 412 (L): N 122.535 122.535 121.875 0.660 RESID 412 (L): HA 3.938 3.938 4.518 -0.580 RESID 412 (L): CA 55.495 55.495 53.675 1.820 RESID 412 (L): CB 42.864 42.864 41.350 1.514 RESID 412 (L): H 8.487 8.487 8.632 -0.145 RESID 413 (E): N 121.582 121.582 118.232 3.350 RESID 413 (E): HA 3.804 3.804 4.584 -0.780 RESID 413 (E): CA 57.749 57.749 54.905 2.844 RESID 413 (E): CB 29.807 29.807 31.698 -1.891 RESID 413 (E): H 8.483 8.483 8.104 0.379 RESID 414 (Q): N 124.052 124.052 118.628 5.424 RESID 414 (Q): HA 3.768 3.768 4.755 -0.987 RESID 414 (Q): CA 55.415 55.415 54.546 0.869 RESID 414 (Q): CB 29.918 29.918 31.466 -1.548 RESID 414 (Q): H 8.475 8.475 8.511 -0.036 RESID 415 (C): N 129.067 129.067 124.120 4.947 RESID 415 (C): HA 3.668 3.668 4.260 -0.592 RESID 415 (C): CA 61.173 61.173 60.712 0.461 RESID 415 (C): CB 30.342 30.342 28.396 1.946 RESID 415 (C): H 9.290 9.290 8.385 0.905 RESID 416 (K): N 129.282 129.282 121.707 7.575 RESID 416 (K): HA 3.814 3.814 4.691 -0.877 RESID 416 (K): CA 58.772 58.772 56.435 2.337 RESID 416 (K): CB 32.186 32.186 31.935 0.251 RESID 416 (K): H 8.623 8.623 8.936 -0.313 RESID 417 (F): N 119.338 119.338 118.207 1.131 RESID 417 (F): HA 4.613 4.613 4.675 -0.062 RESID 417 (F): CA 58.971 58.971 58.229 0.742 RESID 417 (F): CB 39.352 39.352 40.498 -1.146 RESID 417 (F): H 8.603 8.603 7.717 0.886 RESID 418 (G): N 107.206 107.206 108.578 -1.372 RESID 418 (G): CA 47.937 47.937 46.347 1.590 RESID 418 (G): H 7.472 7.472 8.440 -0.968 RESID 419 (T): N 117.234 117.234 117.425 -0.191 RESID 419 (T): HA 4.002 4.002 4.502 -0.500 RESID 419 (T): CA 63.842 63.842 62.228 1.614 RESID 419 (T): CB 68.778 68.778 67.670 1.108 RESID 419 (T): H 8.740 8.740 8.458 0.282 RESID 420 (H): N 118.028 118.028 120.654 -2.626 RESID 420 (H): HA 4.581 4.581 4.536 0.045 RESID 420 (H): CA 55.612 55.612 56.571 -0.959 RESID 420 (H): CB 29.751 29.751 30.534 -0.783 RESID 420 (H): H 8.059 8.059 7.952 0.107 RESID 421 (C): N 122.824 122.824 121.216 1.608 RESID 421 (C): HA 3.849 3.849 4.570 -0.721 RESID 421 (C): CA 61.733 61.733 58.790 2.943 RESID 421 (C): CB 30.570 30.570 27.029 3.541 RESID 421 (C): H 7.288 7.288 8.502 -1.214 RESID 422 (T): N 119.018 119.018 122.206 -3.188 RESID 422 (T): HA 4.348 4.348 4.505 -0.157 RESID 422 (T): CA 61.292 61.292 61.008 0.284 RESID 422 (T): CB 69.612 69.612 68.149 1.463 RESID 422 (T): H 8.435 8.435 8.319 0.116 RESID 423 (N): N 121.923 121.923 120.300 1.623 RESID 423 (N): HA 4.690 4.690 4.887 -0.197 RESID 423 (N): CA 52.203 52.203 52.443 -0.240 RESID 423 (N): CB 38.747 38.747 40.943 -2.196 RESID 423 (N): H 7.924 7.924 7.968 -0.044 RESID 424 (K): N 127.775 127.775 121.974 5.801 RESID 424 (K): HA 3.922 3.922 4.154 -0.232 RESID 424 (K): CA 58.647 58.647 57.907 0.740 RESID 424 (K): CB 32.289 32.289 32.997 -0.708 RESID 424 (K): H 9.094 9.094 8.621 0.473 RESID 425 (R): N 116.206 116.206 115.609 0.597 RESID 425 (R): HA 4.270 4.270 4.485 -0.215 RESID 425 (R): CA 54.832 54.832 54.646 0.186 RESID 425 (R): CB 29.549 29.549 28.870 0.679 RESID 425 (R): H 7.825 7.825 7.712 0.113 RESID 426 (C): N 123.387 123.387 121.404 1.983 RESID 426 (C): HA 3.867 3.867 4.478 -0.611 RESID 426 (C): CA 62.205 62.205 60.515 1.690 RESID 426 (C): CB 30.940 30.940 28.898 2.042 RESID 426 (C): H 7.273 7.273 8.321 -1.048 RESID 427 (K): N 128.443 128.443 128.545 -0.102 RESID 427 (K): HA 4.299 4.299 4.153 0.146 RESID 427 (K): CA 57.047 57.047 55.153 1.894 RESID 427 (K): CB 33.275 33.275 31.719 1.556 RESID 427 (K): H 8.525 8.525 8.476 0.049 RESID 428 (Y): N 123.059 123.059 115.940 7.119 RESID 428 (Y): HA 4.569 4.569 4.486 0.083 RESID 428 (Y): CA 58.470 58.470 56.870 1.600 RESID 428 (Y): CB 39.830 39.830 40.665 -0.835 RESID 428 (Y): H 8.066 8.066 7.151 0.915 RESID 429 (R): N 116.840 116.840 118.512 -1.672 RESID 429 (R): HA 4.429 4.429 4.534 -0.105 RESID 429 (R): CA 58.979 58.979 53.711 5.268 RESID 429 (R): CB 33.073 33.073 32.390 0.683 RESID 429 (R): H 8.275 8.275 8.489 -0.214 RESID 430 (H): N 117.522 117.522 121.031 -3.509 RESID 430 (H): HA 4.553 4.553 4.841 -0.288 RESID 430 (H): CA 56.912 56.912 55.169 1.743 RESID 430 (H): CB 30.715 30.715 33.872 -3.157 RESID 430 (H): H 8.154 8.154 8.825 -0.671 RESID 431 (A): N 126.087 126.087 126.253 -0.166 RESID 431 (A): HA 4.106 4.106 4.521 -0.415 RESID 431 (A): CA 51.833 51.833 51.968 -0.135 RESID 431 (A): CB 18.291 18.291 19.456 -1.165 RESID 431 (A): H 8.061 8.061 8.815 -0.754 RESID 432 (R): N 121.538 121.538 122.336 -0.798 RESID 432 (R): HA 4.280 4.280 4.589 -0.309 RESID 432 (R): CA 55.492 55.492 56.059 -0.567 RESID 432 (R): CB 31.353 31.353 30.511 0.842 RESID 432 (R): H 8.630 8.630 8.924 -0.294 RESID 433 (S): N 112.439 112.439 114.504 -2.065 RESID 433 (S): HA 4.463 4.463 4.486 -0.023 RESID 433 (S): CA 56.566 56.566 57.389 -0.822 RESID 433 (S): CB 64.803 64.803 64.255 0.548 RESID 433 (S): H 7.450 7.450 7.761 -0.311 RESID 434 (H): N 121.494 121.494 118.310 3.184 RESID 434 (H): HA 4.279 4.279 4.588 -0.309 RESID 434 (H): CA 56.955 56.955 55.257 1.698 RESID 434 (H): CB 29.834 29.834 28.924 0.910 RESID 434 (H): H 8.132 8.132 8.404 -0.272 RESID 435 (I): N 123.851 123.851 123.529 0.322 RESID 435 (I): HA 3.506 3.506 3.860 -0.354 RESID 435 (I): CA 61.345 61.345 59.205 2.140 RESID 435 (I): CB 37.765 37.765 36.481 1.284 RESID 435 (I): H 7.858 7.858 7.983 -0.125 RESID 436 (M): N 125.294 125.294 124.581 0.713 RESID 436 (M): HA 4.050 4.050 4.673 -0.623 RESID 436 (M): CA 54.733 54.733 55.997 -1.264 RESID 436 (M): CB 31.934 31.934 33.764 -1.829 RESID 436 (M): H 8.317 8.317 8.349 -0.032 RESID 437 (C): N 127.958 127.958 119.224 8.734 RESID 437 (C): HA 3.389 3.389 5.104 -1.715 RESID 437 (C): CA 61.544 61.544 58.196 3.348 RESID 437 (C): CB 31.325 31.325 29.925 1.400 RESID 437 (C): H 9.255 9.255 8.394 0.861 RESID 438 (R): N 131.582 131.582 126.697 4.885 RESID 438 (R): HA 3.887 3.887 4.142 -0.255 RESID 438 (R): CA 59.466 59.466 58.906 0.561 RESID 438 (R): CB 30.251 30.251 30.107 0.144 RESID 438 (R): H 8.645 8.645 9.148 -0.503 RESID 439 (E): N 117.530 117.530 118.270 -0.740 RESID 439 (E): HA 4.284 4.284 4.332 -0.048 RESID 439 (E): CA 57.440 57.440 55.810 1.630 RESID 439 (E): CB 30.295 30.295 29.649 0.646 RESID 439 (E): H 8.302 8.302 8.200 0.102 RESID 440 (G): N 107.589 107.589 108.853 -1.264 RESID 440 (G): CA 47.353 47.353 45.852 1.501 RESID 440 (G): H 7.518 7.518 8.206 -0.688 RESID 441 (A): N 126.673 126.673 125.681 0.992 RESID 441 (A): HA 4.180 4.180 4.183 -0.003 RESID 441 (A): CA 53.717 53.717 52.834 0.883 RESID 441 (A): CB 19.127 19.127 18.519 0.608 RESID 441 (A): H 9.114 9.114 8.465 0.649 RESID 442 (N): N 113.951 113.951 115.855 -1.904 RESID 442 (N): HA 4.655 4.655 4.721 -0.066 RESID 442 (N): CA 52.940 52.940 53.149 -0.209 RESID 442 (N): CB 39.264 39.264 39.462 -0.198 RESID 442 (N): H 8.072 8.072 7.724 0.348 RESID 443 (C): N 122.245 122.245 120.117 2.128 RESID 443 (C): HA 4.070 4.070 4.204 -0.134 RESID 443 (C): CA 60.661 60.661 60.065 0.596 RESID 443 (C): CB 31.037 31.037 27.791 3.246 RESID 443 (C): H 7.237 7.237 7.257 -0.020 RESID 444 (T): N 120.684 120.684 116.649 4.035 RESID 444 (T): HA 4.411 4.411 4.341 0.070 RESID 444 (T): CA 61.110 61.110 61.741 -0.631 RESID 444 (T): CB 68.937 68.937 68.519 0.418 RESID 444 (T): H 9.033 9.033 8.334 0.699 RESID 445 (R): N 123.977 123.977 120.975 3.002 RESID 445 (R): HA 4.329 4.329 4.468 -0.139 RESID 445 (R): CA 56.416 56.416 55.572 0.844 RESID 445 (R): CB 30.604 30.604 32.497 -1.893 RESID 445 (R): H 7.927 7.927 7.551 0.376 RESID 446 (I): N 132.203 132.203 122.057 10.146 RESID 446 (I): HA 3.609 3.609 4.326 -0.717 RESID 446 (I): CA 63.023 63.023 61.603 1.420 RESID 446 (I): CB 38.463 38.463 38.623 -0.161 RESID 446 (I): H 9.010 9.010 8.472 0.538 RESID 447 (D): N 116.309 116.309 119.104 -2.795 RESID 447 (D): HA 4.555 4.555 4.761 -0.206 RESID 447 (D): CA 52.727 52.727 53.675 -0.947 RESID 447 (D): CB 40.177 40.177 39.696 0.481 RESID 447 (D): H 8.191 8.191 8.207 -0.016 RESID 448 (C): N 121.173 121.173 119.575 1.598 RESID 448 (C): HA 3.913 3.913 4.552 -0.639 RESID 448 (C): CA 62.082 62.082 58.631 3.451 RESID 448 (C): CB 31.510 31.510 27.359 4.151 RESID 448 (C): H 7.113 7.113 7.908 -0.795 RESID 449 (L): N 128.150 128.150 129.772 -1.622 RESID 449 (L): HA 4.657 4.657 4.733 -0.076 RESID 449 (L): CA 55.144 55.144 54.015 1.129 RESID 449 (L): CB 43.004 43.004 41.252 1.752 RESID 449 (L): H 8.451 8.451 8.642 -0.191 RESID 450 (F): N 120.646 120.646 119.913 0.733 RESID 450 (F): HA 4.527 4.527 4.837 -0.310 RESID 450 (F): CA 58.198 58.198 54.722 3.476 RESID 450 (F): CB 39.901 39.901 40.911 -1.010 RESID 450 (F): H 8.390 8.390 7.204 1.186 RESID 451 (G): N 104.118 104.118 108.990 -4.872 RESID 451 (G): CA 47.675 47.675 44.862 2.813 RESID 451 (G): H 8.643 8.643 8.322 0.321 RESID 452 (H): N 119.710 119.710 125.018 -5.308 RESID 452 (H): HA 4.725 4.725 4.790 -0.065 RESID 452 (H): CA 54.408 54.408 52.486 1.922 RESID 452 (H): CB 29.515 29.515 31.444 -1.929 RESID 452 (H): H 6.951 6.951 8.020 -1.069 RESID 453 (P): HA 4.291 4.291 4.365 -0.074 RESID 453 (P): CA 63.872 63.872 63.055 0.817 RESID 453 (P): CB 32.724 32.724 32.683 0.041 RESID 454 (I): N 122.942 122.942 118.966 3.976 RESID 454 (I): HA 3.787 3.787 4.279 -0.492 RESID 454 (I): CA 61.010 61.010 60.076 0.934 RESID 454 (I): CB 40.204 40.204 42.931 -2.727 RESID 454 (I): H 8.189 8.189 7.850 0.339 RESID 455 (N): N 128.496 128.496 124.781 3.715 RESID 455 (N): HA 4.641 4.641 4.645 -0.004 RESID 455 (N): CA 52.832 52.832 54.130 -1.298 RESID 455 (N): CB 36.969 36.969 38.661 -1.692 RESID 455 (N): H 8.791 8.791 8.703 0.088 RESID 456 (E): N 120.059 120.059 123.170 -3.111 RESID 456 (E): HA 4.318 4.318 4.528 -0.210 RESID 456 (E): CA 55.588 55.588 55.158 0.430 RESID 456 (E): CB 33.826 33.826 34.328 -0.502 RESID 456 (E): H 8.177 8.177 8.002 0.175 RESID 457 (D): N 124.404 124.404 122.694 1.710 RESID 457 (D): HA 4.446 4.446 5.231 -0.785 RESID 457 (D): CA 55.594 55.594 53.147 2.447 RESID 457 (D): CB 41.033 41.033 41.767 -0.734 RESID 457 (D): H 8.923 8.923 8.408 0.515 RESID 458 (C): N 125.765 125.765 124.585 1.180 RESID 458 (C): HA 3.360 3.360 4.197 -0.837 RESID 458 (C): CA 61.284 61.284 59.752 1.532 RESID 458 (C): CB 31.125 31.125 28.986 2.139 RESID 458 (C): H 9.113 9.113 7.972 1.141 RESID 459 (R): N 130.790 130.790 123.315 7.475 RESID 459 (R): HA 3.875 3.875 4.146 -0.271 RESID 459 (R): CA 58.610 58.610 57.932 0.678 RESID 459 (R): CB 29.566 29.566 29.789 -0.223 RESID 459 (R): H 8.601 8.601 8.585 0.016 RESID 460 (F): N 119.175 119.175 119.068 0.107 RESID 460 (F): HA 4.560 4.560 4.406 0.154 RESID 460 (F): CA 58.367 58.367 58.745 -0.378 RESID 460 (F): CB 39.049 39.049 40.083 -1.034 RESID 460 (F): H 8.589 8.589 7.713 0.876 RESID 461 (G): N 107.317 107.317 106.124 1.193 RESID 461 (G): CA 47.253 47.253 45.319 1.934 RESID 461 (G): H 7.386 7.386 8.521 -1.135 RESID 462 (V): N 120.829 120.829 118.530 2.299 RESID 462 (V): HA 3.674 3.674 4.303 -0.629 RESID 462 (V): CA 64.142 64.142 62.454 1.688 RESID 462 (V): CB 32.275 32.275 31.380 0.895 RESID 462 (V): H 8.881 8.881 8.380 0.501 RESID 463 (N): N 114.923 114.923 118.192 -3.269 RESID 463 (N): HA 4.667 4.667 4.644 0.023 RESID 463 (N): CA 53.316 53.316 53.670 -0.354 RESID 463 (N): CB 39.355 39.355 38.862 0.493 RESID 463 (N): H 7.819 7.819 8.260 -0.441 RESID 464 (C): N 121.670 121.670 121.003 0.667 RESID 464 (C): HA 3.770 3.770 3.982 -0.212 RESID 464 (C): CA 61.725 61.725 60.099 1.626 RESID 464 (C): CB 30.891 30.891 26.623 4.268 RESID 464 (C): H 7.049 7.049 8.198 -1.149 RESID 465 (K): N 131.072 131.072 126.590 4.482 RESID 465 (K): HA 4.312 4.312 4.345 -0.033 RESID 465 (K): CA 55.230 55.230 55.955 -0.725 RESID 465 (K): CB 32.794 32.794 32.303 0.491 RESID 465 (K): H 8.836 8.836 8.301 0.535 RESID 466 (N): N 119.130 119.130 117.347 1.783 RESID 466 (N): HA 4.596 4.596 4.524 0.072 RESID 466 (N): CA 52.210 52.210 51.671 0.539 RESID 466 (N): CB 38.827 38.827 39.740 -0.913 RESID 466 (N): H 7.660 7.660 7.616 0.044 RESID 467 (I): N 125.111 125.111 119.440 5.671 RESID 467 (I): HA 3.539 3.539 4.284 -0.745 RESID 467 (I): CA 64.493 64.493 60.743 3.750 RESID 467 (I): CB 38.068 38.068 38.179 -0.111 RESID 467 (I): H 8.475 8.475 7.737 0.738 RESID 468 (Y): N 118.920 118.920 115.410 3.510 RESID 468 (Y): HA 4.538 4.538 4.749 -0.211 RESID 468 (Y): CA 57.003 57.003 54.340 2.663 RESID 468 (Y): CB 37.716 37.716 37.334 0.382 RESID 468 (Y): H 7.462 7.462 6.940 0.522 RESID 469 (C): N 122.658 122.658 121.137 1.521 RESID 469 (C): HA 4.009 4.009 4.589 -0.580 RESID 469 (C): CA 62.039 62.039 58.163 3.876 RESID 469 (C): CB 31.455 31.455 28.185 3.270 RESID 469 (C): H 7.305 7.305 8.237 -0.932 RESID 470 (L): N 130.238 130.238 127.221 3.017 RESID 470 (L): HA 4.353 4.353 4.454 -0.101 RESID 470 (L): CA 55.947 55.947 54.240 1.707 RESID 470 (L): CB 42.125 42.125 41.352 0.773 RESID 470 (L): H 9.002 9.002 8.332 0.670 RESID 471 (F): N 120.946 120.946 117.518 3.428 RESID 471 (F): HA 4.576 4.576 4.570 0.006 RESID 471 (F): CA 59.242 59.242 55.586 3.656 RESID 471 (F): CB 39.865 39.865 40.551 -0.686 RESID 471 (F): H 8.519 8.519 7.010 1.509 RESID 472 (R): N 116.975 116.975 120.376 -3.401 RESID 472 (R): HA 4.331 4.331 4.358 -0.027 RESID 472 (R): CA 56.933 56.933 54.538 2.395 RESID 472 (R): CB 31.822 31.822 31.360 0.462 RESID 472 (R): H 8.417 8.417 8.801 -0.384 RESID 473 (H): N 118.809 118.809 123.346 -4.537 RESID 473 (H): HA 4.991 4.991 4.827 0.164 RESID 473 (H): CA 55.311 55.311 53.977 1.333 RESID 473 (H): CB 30.613 30.613 30.308 0.305 RESID 473 (H): H 8.499 8.499 8.428 0.071 RESID 474 (P): HA 4.742 4.742 4.539 0.203 RESID 474 (P): CA 61.250 61.250 62.012 -0.762 RESID 474 (P): CB 30.743 30.743 31.147 -0.404 RESID 475 (P): HA 4.279 4.279 4.380 -0.101 RESID 475 (P): CA 63.941 63.941 63.438 0.504 RESID 475 (P): CB 32.122 32.122 31.394 0.728 RESID 476 (G): N 106.525 106.525 112.174 -5.649 RESID 476 (G): CA 45.142 45.142 44.833 0.309 RESID 476 (G): H 8.359 8.359 8.804 -0.445 RESID 477 (R): N 121.516 121.516 119.282 2.234 RESID 477 (R): HA 4.223 4.223 4.455 -0.232 RESID 477 (R): CA 57.021 57.021 55.579 1.442 RESID 477 (R): CB 31.388 31.388 31.495 -0.107 RESID 477 (R): H 7.255 7.255 7.739 -0.484 RESID 478 (V): N 128.411 128.411 117.428 10.983 RESID 478 (V): HA 4.054 4.054 4.218 -0.164 RESID 478 (V): CA 61.925 61.925 62.209 -0.284 RESID 478 (V): CB 33.788 33.788 33.994 -0.206 RESID 478 (V): H 8.569 8.569 8.227 0.342 RESID 479 (L): N 127.195 127.195 122.137 5.058 RESID 479 (L): HA 4.462 4.462 4.813 -0.351 RESID 479 (L): CA 52.474 52.474 52.429 0.045 RESID 479 (L): CB 42.068 42.068 44.903 -2.834 RESID 479 (L): H 8.338 8.338 8.418 -0.080 RESID 480 (P): HA 4.251 4.251 4.408 -0.157 RESID 480 (P): CA 63.072 63.072 62.868 0.203 RESID 480 (P): CB 32.313 32.313 31.904 0.409 RESID 481 (E): N 120.828 120.828 122.643 -1.815 RESID 481 (E): HA 4.089 4.089 4.530 -0.441 RESID 481 (E): CA 56.521 56.521 55.724 0.797 RESID 481 (E): CB 31.032 31.032 31.680 -0.648 RESID 481 (E): H 8.328 8.328 8.575 -0.247 RESID 482 (K): N 123.778 123.778 122.226 1.552 RESID 482 (K): HA 4.166 4.166 4.609 -0.443 RESID 482 (K): CA 56.581 56.581 56.242 0.339 RESID 482 (K): CB 33.279 33.279 33.516 -0.237 RESID 482 (K): H 8.332 8.332 8.563 -0.231 N HA C CA CB H RESID 406 (L): 0.910 -0.399 ----- 1.572 -2.129 0.374 RESID 407 (G): 1.973 ----- ----- 0.688 ----- 0.192 RESID 408 (S): -1.561 -0.297 ----- 0.810 0.772 0.093 RESID 409 (E): 6.042 -0.380 ----- 0.575 0.758 0.801 RESID 410 (K): -2.116 -0.152 ----- -0.315 1.128 -0.336 RESID 411 (S): -0.243 -0.193 ----- -0.616 0.686 0.684 RESID 412 (L): 0.660 -0.580 ----- 1.820 1.514 -0.145 RESID 413 (E): 3.350 -0.780 ----- 2.844 -1.891 0.379 RESID 414 (Q): 5.424 -0.987 ----- 0.869 -1.548 -0.036 RESID 415 (C): 4.947 -0.592 ----- 0.461 1.946 0.905 RESID 416 (K): 7.575 -0.877 ----- 2.337 0.251 -0.313 RESID 417 (F): 1.131 -0.062 ----- 0.742 -1.146 0.886 RESID 418 (G): -1.372 ----- ----- 1.590 ----- -0.968 RESID 419 (T): -0.191 -0.500 ----- 1.614 1.108 0.282 RESID 420 (H): -2.626 0.045 ----- -0.959 -0.783 0.107 RESID 421 (C): 1.608 -0.721 ----- 2.943 3.541 -1.214 RESID 422 (T): -3.188 -0.157 ----- 0.284 1.463 0.116 RESID 423 (N): 1.623 -0.197 ----- -0.240 -2.196 -0.044 RESID 424 (K): 5.801 -0.232 ----- 0.740 -0.708 0.473 RESID 425 (R): 0.597 -0.215 ----- 0.186 0.679 0.113 RESID 426 (C): 1.983 -0.611 ----- 1.690 2.042 -1.048 RESID 427 (K): -0.102 0.146 ----- 1.894 1.556 0.049 RESID 428 (Y): 7.119 0.083 ----- 1.600 -0.835 0.915 RESID 429 (R): -1.672 -0.105 ----- 5.268 0.683 -0.214 RESID 430 (H): -3.509 -0.288 ----- 1.743 -3.157 -0.671 RESID 431 (A): -0.166 -0.415 ----- -0.135 -1.165 -0.754 RESID 432 (R): -0.798 -0.309 ----- -0.567 0.842 -0.294 RESID 433 (S): -2.065 -0.023 ----- -0.822 0.548 -0.311 RESID 434 (H): 3.184 -0.309 ----- 1.698 0.910 -0.272 RESID 435 (I): 0.322 -0.354 ----- 2.140 1.284 -0.125 RESID 436 (M): 0.713 -0.623 ----- -1.264 -1.829 -0.032 RESID 437 (C): 8.734 -1.715 ----- 3.348 1.400 0.861 RESID 438 (R): 4.885 -0.255 ----- 0.561 0.144 -0.503 RESID 439 (E): -0.740 -0.048 ----- 1.630 0.646 0.102 RESID 440 (G): -1.264 ----- ----- 1.501 ----- -0.688 RESID 441 (A): 0.992 -0.003 ----- 0.883 0.608 0.649 RESID 442 (N): -1.904 -0.066 ----- -0.209 -0.198 0.348 RESID 443 (C): 2.128 -0.134 ----- 0.596 3.246 -0.020 RESID 444 (T): 4.035 0.070 ----- -0.631 0.418 0.699 RESID 445 (R): 3.002 -0.139 ----- 0.844 -1.893 0.376 RESID 446 (I): 10.146 -0.717 ----- 1.420 -0.161 0.538 RESID 447 (D): -2.795 -0.206 ----- -0.947 0.481 -0.016 RESID 448 (C): 1.598 -0.639 ----- 3.451 4.151 -0.795 RESID 449 (L): -1.622 -0.076 ----- 1.129 1.752 -0.191 RESID 450 (F): 0.733 -0.310 ----- 3.476 -1.010 1.186 RESID 451 (G): -4.872 ----- ----- 2.813 ----- 0.321 RESID 452 (H): -5.308 -0.065 ----- 1.922 -1.929 -1.069 RESID 453 (P): ----- -0.074 ----- 0.817 0.041 ----- RESID 454 (I): 3.976 -0.492 ----- 0.934 -2.727 0.339 RESID 455 (N): 3.715 -0.004 ----- -1.298 -1.692 0.088 RESID 456 (E): -3.111 -0.210 ----- 0.430 -0.502 0.175 RESID 457 (D): 1.710 -0.785 ----- 2.447 -0.734 0.515 RESID 458 (C): 1.180 -0.837 ----- 1.532 2.139 1.141 RESID 459 (R): 7.475 -0.271 ----- 0.678 -0.223 0.016 RESID 460 (F): 0.107 0.154 ----- -0.378 -1.034 0.876 RESID 461 (G): 1.193 ----- ----- 1.934 ----- -1.135 RESID 462 (V): 2.299 -0.629 ----- 1.688 0.895 0.501 RESID 463 (N): -3.269 0.023 ----- -0.354 0.493 -0.441 RESID 464 (C): 0.667 -0.212 ----- 1.626 4.268 -1.149 RESID 465 (K): 4.482 -0.033 ----- -0.725 0.491 0.535 RESID 466 (N): 1.783 0.072 ----- 0.539 -0.913 0.044 RESID 467 (I): 5.671 -0.745 ----- 3.750 -0.111 0.738 RESID 468 (Y): 3.510 -0.211 ----- 2.663 0.382 0.522 RESID 469 (C): 1.521 -0.580 ----- 3.876 3.270 -0.932 RESID 470 (L): 3.017 -0.101 ----- 1.707 0.773 0.670 RESID 471 (F): 3.428 0.006 ----- 3.656 -0.686 1.509 RESID 472 (R): -3.401 -0.027 ----- 2.395 0.462 -0.384 RESID 473 (H): -4.537 0.164 ----- 1.333 0.305 0.071 RESID 474 (P): ----- 0.203 ----- -0.762 -0.404 ----- RESID 475 (P): ----- -0.101 ----- 0.504 0.728 ----- RESID 476 (G): -5.649 ----- ----- 0.309 ----- -0.445 RESID 477 (R): 2.234 -0.232 ----- 1.442 -0.107 -0.484 RESID 478 (V): 10.983 -0.164 ----- -0.284 -0.206 0.342 RESID 479 (L): 5.058 -0.351 ----- 0.045 -2.834 -0.080 RESID 480 (P): ----- -0.157 ----- 0.203 0.409 ----- RESID 481 (E): -1.815 -0.441 ----- 0.797 -0.648 -0.247 RESID 482 (K): 1.552 -0.443 ----- 0.339 -0.237 -0.231 DATA CS_STAT_INFO N RMS: 3.793 ppm Count: 73 Average Difference: -1.327 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 84 Average Difference: 0.245 +/- 0.346 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: 1.730 ppm Count: 78 Average Difference: -1.097 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 72 Average Difference: -0.191 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 73 Average Difference: -0.054 +/- 0.606 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.540 -0.184 RESID 405 (P): CA 63.329 63.329 62.911 0.418 RESID 405 (P): CB 32.603 32.603 32.235 0.368 RESID 406 (L): N 122.497 122.497 123.410 -0.913 RESID 406 (L): HA 4.231 4.231 4.509 -0.278 RESID 406 (L): CA 55.838 55.838 54.946 0.892 RESID 406 (L): CB 42.529 42.529 43.906 -1.377 RESID 406 (L): H 8.571 8.571 8.436 0.135 RESID 407 (G): N 110.132 110.132 110.912 -0.780 RESID 407 (G): CA 45.746 45.746 44.354 1.392 RESID 407 (G): H 8.504 8.504 8.332 0.172 RESID 408 (S): N 114.820 114.820 120.061 -5.241 RESID 408 (S): HA 4.321 4.321 4.652 -0.331 RESID 408 (S): CA 58.629 58.629 57.575 1.054 RESID 408 (S): CB 64.171 64.171 63.476 0.695 RESID 408 (S): H 8.087 8.087 8.519 -0.432 RESID 409 (E): N 122.539 122.539 123.691 -1.152 RESID 409 (E): HA 4.137 4.137 4.508 -0.371 RESID 409 (E): CA 57.076 57.076 56.768 0.308 RESID 409 (E): CB 30.420 30.420 29.654 0.766 RESID 409 (E): H 8.483 8.483 8.752 -0.269 RESID 410 (K): N 120.141 120.141 121.362 -1.221 RESID 410 (K): HA 4.332 4.332 4.607 -0.275 RESID 410 (K): CA 56.279 56.279 56.042 0.237 RESID 410 (K): CB 33.875 33.875 32.622 1.253 RESID 410 (K): H 7.997 7.997 8.427 -0.430 RESID 411 (S): N 114.672 114.672 115.939 -1.267 RESID 411 (S): HA 4.542 4.542 4.766 -0.224 RESID 411 (S): CA 56.092 56.092 56.576 -0.484 RESID 411 (S): CB 65.009 65.009 64.527 0.482 RESID 411 (S): H 8.214 8.214 7.927 0.287 RESID 412 (L): N 122.535 122.535 122.249 0.286 RESID 412 (L): HA 3.938 3.938 4.525 -0.587 RESID 412 (L): CA 55.495 55.495 53.641 1.855 RESID 412 (L): CB 42.864 42.864 40.633 2.231 RESID 412 (L): H 8.487 8.487 8.646 -0.159 RESID 413 (E): N 121.582 121.582 119.134 2.448 RESID 413 (E): HA 3.804 3.804 4.288 -0.484 RESID 413 (E): CA 57.749 57.749 55.253 2.496 RESID 413 (E): CB 29.807 29.807 31.340 -1.533 RESID 413 (E): H 8.483 8.483 8.042 0.441 RESID 414 (Q): N 124.052 124.052 119.036 5.016 RESID 414 (Q): HA 3.768 3.768 4.684 -0.916 RESID 414 (Q): CA 55.415 55.415 54.632 0.784 RESID 414 (Q): CB 29.918 29.918 31.623 -1.705 RESID 414 (Q): H 8.475 8.475 8.249 0.226 RESID 415 (C): N 129.067 129.067 124.925 4.142 RESID 415 (C): HA 3.668 3.668 4.643 -0.975 RESID 415 (C): CA 61.173 61.173 60.244 0.929 RESID 415 (C): CB 30.342 30.342 28.641 1.701 RESID 415 (C): H 9.290 9.290 8.545 0.745 RESID 416 (K): N 129.282 129.282 123.032 6.250 RESID 416 (K): HA 3.814 3.814 4.761 -0.948 RESID 416 (K): CA 58.772 58.772 56.560 2.212 RESID 416 (K): CB 32.186 32.186 32.498 -0.312 RESID 416 (K): H 8.623 8.623 8.973 -0.350 RESID 417 (F): N 119.338 119.338 119.986 -0.648 RESID 417 (F): HA 4.613 4.613 4.719 -0.106 RESID 417 (F): CA 58.971 58.971 58.656 0.315 RESID 417 (F): CB 39.352 39.352 40.323 -0.971 RESID 417 (F): H 8.603 8.603 7.804 0.799 RESID 418 (G): N 107.206 107.206 108.487 -1.281 RESID 418 (G): CA 47.937 47.937 46.277 1.660 RESID 418 (G): H 7.472 7.472 8.417 -0.945 RESID 419 (T): N 117.234 117.234 116.869 0.365 RESID 419 (T): HA 4.002 4.002 4.485 -0.483 RESID 419 (T): CA 63.842 63.842 62.275 1.567 RESID 419 (T): CB 68.778 68.778 67.241 1.537 RESID 419 (T): H 8.740 8.740 8.513 0.227 RESID 420 (H): N 118.028 118.028 120.362 -2.334 RESID 420 (H): HA 4.581 4.581 4.567 0.014 RESID 420 (H): CA 55.612 55.612 56.376 -0.764 RESID 420 (H): CB 29.751 29.751 30.766 -1.015 RESID 420 (H): H 8.059 8.059 8.066 -0.007 RESID 421 (C): N 122.824 122.824 121.477 1.347 RESID 421 (C): HA 3.849 3.849 4.476 -0.627 RESID 421 (C): CA 61.733 61.733 58.928 2.805 RESID 421 (C): CB 30.570 30.570 27.020 3.550 RESID 421 (C): H 7.288 7.288 8.563 -1.275 RESID 422 (T): N 119.018 119.018 121.806 -2.788 RESID 422 (T): HA 4.348 4.348 4.473 -0.125 RESID 422 (T): CA 61.292 61.292 61.049 0.243 RESID 422 (T): CB 69.612 69.612 68.149 1.463 RESID 422 (T): H 8.435 8.435 8.165 0.270 RESID 423 (N): N 121.923 121.923 120.203 1.720 RESID 423 (N): HA 4.690 4.690 4.842 -0.152 RESID 423 (N): CA 52.203 52.203 52.514 -0.311 RESID 423 (N): CB 38.747 38.747 41.222 -2.475 RESID 423 (N): H 7.924 7.924 7.706 0.218 RESID 424 (K): N 127.775 127.775 124.409 3.366 RESID 424 (K): HA 3.922 3.922 4.077 -0.155 RESID 424 (K): CA 58.647 58.647 58.229 0.418 RESID 424 (K): CB 32.289 32.289 32.717 -0.428 RESID 424 (K): H 9.094 9.094 8.622 0.472 RESID 425 (R): N 116.206 116.206 118.639 -2.433 RESID 425 (R): HA 4.270 4.270 4.521 -0.251 RESID 425 (R): CA 54.832 54.832 54.876 -0.044 RESID 425 (R): CB 29.549 29.549 30.121 -0.572 RESID 425 (R): H 7.825 7.825 7.800 0.025 RESID 426 (C): N 123.387 123.387 121.848 1.539 RESID 426 (C): HA 3.867 3.867 4.228 -0.361 RESID 426 (C): CA 62.205 62.205 60.039 2.166 RESID 426 (C): CB 30.940 30.940 27.959 2.981 RESID 426 (C): H 7.273 7.273 8.596 -1.323 RESID 427 (K): N 128.443 128.443 125.064 3.379 RESID 427 (K): HA 4.299 4.299 4.193 0.106 RESID 427 (K): CA 57.047 57.047 57.444 -0.397 RESID 427 (K): CB 33.275 33.275 32.330 0.945 RESID 427 (K): H 8.525 8.525 8.136 0.389 RESID 428 (Y): N 123.059 123.059 117.135 5.924 RESID 428 (Y): HA 4.569 4.569 4.588 -0.019 RESID 428 (Y): CA 58.470 58.470 55.470 3.000 RESID 428 (Y): CB 39.830 39.830 39.606 0.224 RESID 428 (Y): H 8.066 8.066 6.934 1.132 RESID 429 (R): N 116.840 116.840 117.016 -0.176 RESID 429 (R): HA 4.429 4.429 4.603 -0.174 RESID 429 (R): CA 58.979 58.979 55.289 3.690 RESID 429 (R): CB 33.073 33.073 32.196 0.877 RESID 429 (R): H 8.275 8.275 8.390 -0.115 RESID 430 (H): N 117.522 117.522 117.426 0.096 RESID 430 (H): HA 4.553 4.553 4.951 -0.398 RESID 430 (H): CA 56.912 56.912 55.226 1.686 RESID 430 (H): CB 30.715 30.715 34.262 -3.547 RESID 430 (H): H 8.154 8.154 8.831 -0.677 RESID 431 (A): N 126.087 126.087 124.371 1.716 RESID 431 (A): HA 4.106 4.106 4.595 -0.489 RESID 431 (A): CA 51.833 51.833 51.660 0.173 RESID 431 (A): CB 18.291 18.291 19.819 -1.528 RESID 431 (A): H 8.061 8.061 8.687 -0.626 RESID 432 (R): N 121.538 121.538 122.554 -1.016 RESID 432 (R): HA 4.280 4.280 4.623 -0.343 RESID 432 (R): CA 55.492 55.492 56.063 -0.571 RESID 432 (R): CB 31.353 31.353 30.067 1.286 RESID 432 (R): H 8.630 8.630 8.869 -0.239 RESID 433 (S): N 112.439 112.439 114.175 -1.736 RESID 433 (S): HA 4.463 4.463 4.314 0.149 RESID 433 (S): CA 56.566 56.566 57.112 -0.546 RESID 433 (S): CB 64.803 64.803 64.040 0.763 RESID 433 (S): H 7.450 7.450 7.589 -0.139 RESID 434 (H): N 121.494 121.494 116.660 4.834 RESID 434 (H): HA 4.279 4.279 4.637 -0.358 RESID 434 (H): CA 56.955 56.955 54.926 2.029 RESID 434 (H): CB 29.834 29.834 28.866 0.968 RESID 434 (H): H 8.132 8.132 7.796 0.336 RESID 435 (I): N 123.851 123.851 122.535 1.316 RESID 435 (I): HA 3.506 3.506 4.021 -0.515 RESID 435 (I): CA 61.345 61.345 58.854 2.491 RESID 435 (I): CB 37.765 37.765 36.084 1.681 RESID 435 (I): H 7.858 7.858 7.850 0.008 RESID 436 (M): N 125.294 125.294 124.508 0.786 RESID 436 (M): HA 4.050 4.050 4.684 -0.634 RESID 436 (M): CA 54.733 54.733 56.083 -1.350 RESID 436 (M): CB 31.934 31.934 33.729 -1.795 RESID 436 (M): H 8.317 8.317 8.407 -0.090 RESID 437 (C): N 127.958 127.958 119.459 8.499 RESID 437 (C): HA 3.389 3.389 5.105 -1.716 RESID 437 (C): CA 61.544 61.544 58.299 3.245 RESID 437 (C): CB 31.325 31.325 29.663 1.662 RESID 437 (C): H 9.255 9.255 8.397 0.858 RESID 438 (R): N 131.582 131.582 126.863 4.719 RESID 438 (R): HA 3.887 3.887 4.153 -0.266 RESID 438 (R): CA 59.466 59.466 58.895 0.571 RESID 438 (R): CB 30.251 30.251 30.102 0.149 RESID 438 (R): H 8.645 8.645 9.167 -0.522 RESID 439 (E): N 117.530 117.530 118.410 -0.880 RESID 439 (E): HA 4.284 4.284 4.312 -0.028 RESID 439 (E): CA 57.440 57.440 55.813 1.627 RESID 439 (E): CB 30.295 30.295 29.469 0.826 RESID 439 (E): H 8.302 8.302 8.244 0.058 RESID 440 (G): N 107.589 107.589 108.834 -1.245 RESID 440 (G): CA 47.353 47.353 45.769 1.584 RESID 440 (G): H 7.518 7.518 8.164 -0.646 RESID 441 (A): N 126.673 126.673 124.841 1.832 RESID 441 (A): HA 4.180 4.180 4.156 0.024 RESID 441 (A): CA 53.717 53.717 53.101 0.616 RESID 441 (A): CB 19.127 19.127 18.657 0.471 RESID 441 (A): H 9.114 9.114 8.533 0.581 RESID 442 (N): N 113.951 113.951 115.357 -1.406 RESID 442 (N): HA 4.655 4.655 4.787 -0.132 RESID 442 (N): CA 52.940 52.940 52.978 -0.038 RESID 442 (N): CB 39.264 39.264 38.824 0.440 RESID 442 (N): H 8.072 8.072 7.711 0.361 RESID 443 (C): N 122.245 122.245 120.255 1.990 RESID 443 (C): HA 4.070 4.070 4.215 -0.145 RESID 443 (C): CA 60.661 60.661 60.215 0.446 RESID 443 (C): CB 31.037 31.037 28.011 3.026 RESID 443 (C): H 7.237 7.237 7.261 -0.024 RESID 444 (T): N 120.684 120.684 115.853 4.831 RESID 444 (T): HA 4.411 4.411 4.347 0.064 RESID 444 (T): CA 61.110 61.110 61.418 -0.308 RESID 444 (T): CB 68.937 68.937 68.552 0.385 RESID 444 (T): H 9.033 9.033 8.269 0.764 RESID 445 (R): N 123.977 123.977 121.543 2.434 RESID 445 (R): HA 4.329 4.329 4.503 -0.174 RESID 445 (R): CA 56.416 56.416 55.162 1.254 RESID 445 (R): CB 30.604 30.604 32.267 -1.663 RESID 445 (R): H 7.927 7.927 7.515 0.412 RESID 446 (I): N 132.203 132.203 123.426 8.777 RESID 446 (I): HA 3.609 3.609 4.251 -0.642 RESID 446 (I): CA 63.023 63.023 61.779 1.244 RESID 446 (I): CB 38.463 38.463 38.598 -0.135 RESID 446 (I): H 9.010 9.010 8.487 0.523 RESID 447 (D): N 116.309 116.309 118.891 -2.582 RESID 447 (D): HA 4.555 4.555 4.669 -0.114 RESID 447 (D): CA 52.727 52.727 53.460 -0.733 RESID 447 (D): CB 40.177 40.177 40.082 0.095 RESID 447 (D): H 8.191 8.191 8.123 0.068 RESID 448 (C): N 121.173 121.173 119.353 1.820 RESID 448 (C): HA 3.913 3.913 4.450 -0.537 RESID 448 (C): CA 62.082 62.082 59.096 2.986 RESID 448 (C): CB 31.510 31.510 27.450 4.060 RESID 448 (C): H 7.113 7.113 8.042 -0.929 RESID 449 (L): N 128.150 128.150 127.562 0.588 RESID 449 (L): HA 4.657 4.657 4.717 -0.060 RESID 449 (L): CA 55.144 55.144 54.230 0.914 RESID 449 (L): CB 43.004 43.004 42.083 0.921 RESID 449 (L): H 8.451 8.451 8.387 0.064 RESID 450 (F): N 120.646 120.646 118.862 1.784 RESID 450 (F): HA 4.527 4.527 4.837 -0.310 RESID 450 (F): CA 58.198 58.198 54.832 3.366 RESID 450 (F): CB 39.901 39.901 41.460 -1.559 RESID 450 (F): H 8.390 8.390 7.172 1.218 RESID 451 (G): N 104.118 104.118 109.022 -4.904 RESID 451 (G): CA 47.675 47.675 44.718 2.958 RESID 451 (G): H 8.643 8.643 8.235 0.408 RESID 452 (H): N 119.710 119.710 124.267 -4.557 RESID 452 (H): HA 4.725 4.725 4.817 -0.092 RESID 452 (H): CA 54.408 54.408 52.564 1.844 RESID 452 (H): CB 29.515 29.515 31.877 -2.362 RESID 452 (H): H 6.951 6.951 8.131 -1.180 RESID 453 (P): HA 4.291 4.291 4.439 -0.148 RESID 453 (P): CA 63.872 63.872 62.992 0.880 RESID 453 (P): CB 32.724 32.724 32.679 0.045 RESID 454 (I): N 122.942 122.942 117.999 4.943 RESID 454 (I): HA 3.787 3.787 4.299 -0.512 RESID 454 (I): CA 61.010 61.010 60.139 0.871 RESID 454 (I): CB 40.204 40.204 42.062 -1.859 RESID 454 (I): H 8.189 8.189 7.947 0.242 RESID 455 (N): N 128.496 128.496 125.570 2.926 RESID 455 (N): HA 4.641 4.641 4.578 0.063 RESID 455 (N): CA 52.832 52.832 54.020 -1.188 RESID 455 (N): CB 36.969 36.969 36.688 0.281 RESID 455 (N): H 8.791 8.791 8.871 -0.080 RESID 456 (E): N 120.059 120.059 122.849 -2.790 RESID 456 (E): HA 4.318 4.318 4.468 -0.150 RESID 456 (E): CA 55.588 55.588 55.201 0.387 RESID 456 (E): CB 33.826 33.826 33.892 -0.066 RESID 456 (E): H 8.177 8.177 7.952 0.225 RESID 457 (D): N 124.404 124.404 122.651 1.753 RESID 457 (D): HA 4.446 4.446 5.121 -0.675 RESID 457 (D): CA 55.594 55.594 52.919 2.675 RESID 457 (D): CB 41.033 41.033 41.053 -0.020 RESID 457 (D): H 8.923 8.923 8.383 0.540 RESID 458 (C): N 125.765 125.765 123.131 2.634 RESID 458 (C): HA 3.360 3.360 4.277 -0.917 RESID 458 (C): CA 61.284 61.284 60.090 1.194 RESID 458 (C): CB 31.125 31.125 28.882 2.243 RESID 458 (C): H 9.113 9.113 8.138 0.975 RESID 459 (R): N 130.790 130.790 123.596 7.194 RESID 459 (R): HA 3.875 3.875 4.211 -0.336 RESID 459 (R): CA 58.610 58.610 57.742 0.868 RESID 459 (R): CB 29.566 29.566 29.719 -0.153 RESID 459 (R): H 8.601 8.601 8.734 -0.133 RESID 460 (F): N 119.175 119.175 118.584 0.591 RESID 460 (F): HA 4.560 4.560 4.446 0.114 RESID 460 (F): CA 58.367 58.367 58.934 -0.567 RESID 460 (F): CB 39.049 39.049 39.980 -0.931 RESID 460 (F): H 8.589 8.589 7.794 0.795 RESID 461 (G): N 107.317 107.317 106.268 1.049 RESID 461 (G): CA 47.253 47.253 45.311 1.942 RESID 461 (G): H 7.386 7.386 8.556 -1.170 RESID 462 (V): N 120.829 120.829 118.354 2.475 RESID 462 (V): HA 3.674 3.674 4.346 -0.672 RESID 462 (V): CA 64.142 64.142 62.157 1.985 RESID 462 (V): CB 32.275 32.275 31.490 0.785 RESID 462 (V): H 8.881 8.881 8.381 0.500 RESID 463 (N): N 114.923 114.923 118.330 -3.407 RESID 463 (N): HA 4.667 4.667 4.742 -0.075 RESID 463 (N): CA 53.316 53.316 53.633 -0.317 RESID 463 (N): CB 39.355 39.355 38.871 0.484 RESID 463 (N): H 7.819 7.819 8.337 -0.518 RESID 464 (C): N 121.670 121.670 121.253 0.417 RESID 464 (C): HA 3.770 3.770 3.772 -0.002 RESID 464 (C): CA 61.725 61.725 60.041 1.684 RESID 464 (C): CB 30.891 30.891 26.616 4.274 RESID 464 (C): H 7.049 7.049 8.182 -1.133 RESID 465 (K): N 131.072 131.072 126.614 4.458 RESID 465 (K): HA 4.312 4.312 4.348 -0.036 RESID 465 (K): CA 55.230 55.230 55.966 -0.736 RESID 465 (K): CB 32.794 32.794 32.341 0.453 RESID 465 (K): H 8.836 8.836 8.253 0.583 RESID 466 (N): N 119.130 119.130 117.505 1.625 RESID 466 (N): HA 4.596 4.596 4.526 0.070 RESID 466 (N): CA 52.210 52.210 51.977 0.233 RESID 466 (N): CB 38.827 38.827 39.973 -1.146 RESID 466 (N): H 7.660 7.660 7.564 0.096 RESID 467 (I): N 125.111 125.111 118.267 6.844 RESID 467 (I): HA 3.539 3.539 4.202 -0.663 RESID 467 (I): CA 64.493 64.493 60.883 3.610 RESID 467 (I): CB 38.068 38.068 38.527 -0.459 RESID 467 (I): H 8.475 8.475 7.709 0.766 RESID 468 (Y): N 118.920 118.920 117.615 1.305 RESID 468 (Y): HA 4.538 4.538 4.798 -0.260 RESID 468 (Y): CA 57.003 57.003 55.034 1.969 RESID 468 (Y): CB 37.716 37.716 36.774 0.942 RESID 468 (Y): H 7.462 7.462 7.055 0.407 RESID 469 (C): N 122.658 122.658 121.161 1.497 RESID 469 (C): HA 4.009 4.009 4.496 -0.487 RESID 469 (C): CA 62.039 62.039 58.254 3.785 RESID 469 (C): CB 31.455 31.455 27.871 3.584 RESID 469 (C): H 7.305 7.305 8.225 -0.920 RESID 470 (L): N 130.238 130.238 127.406 2.832 RESID 470 (L): HA 4.353 4.353 4.460 -0.107 RESID 470 (L): CA 55.947 55.947 54.245 1.702 RESID 470 (L): CB 42.125 42.125 41.389 0.736 RESID 470 (L): H 9.002 9.002 8.221 0.781 RESID 471 (F): N 120.946 120.946 117.876 3.070 RESID 471 (F): HA 4.576 4.576 4.523 0.053 RESID 471 (F): CA 59.242 59.242 55.291 3.951 RESID 471 (F): CB 39.865 39.865 40.597 -0.732 RESID 471 (F): H 8.519 8.519 7.022 1.497 RESID 472 (R): N 116.975 116.975 120.104 -3.129 RESID 472 (R): HA 4.331 4.331 4.358 -0.027 RESID 472 (R): CA 56.933 56.933 54.545 2.388 RESID 472 (R): CB 31.822 31.822 31.413 0.409 RESID 472 (R): H 8.417 8.417 8.844 -0.427 RESID 473 (H): N 118.809 118.809 122.458 -3.649 RESID 473 (H): HA 4.991 4.991 4.871 0.120 RESID 473 (H): CA 55.311 55.311 53.707 1.604 RESID 473 (H): CB 30.613 30.613 30.855 -0.242 RESID 473 (H): H 8.499 8.499 8.445 0.054 RESID 474 (P): HA 4.742 4.742 4.598 0.144 RESID 474 (P): CA 61.250 61.250 62.030 -0.780 RESID 474 (P): CB 30.743 30.743 31.229 -0.485 RESID 475 (P): HA 4.279 4.279 4.407 -0.128 RESID 475 (P): CA 63.941 63.941 63.337 0.604 RESID 475 (P): CB 32.122 32.122 31.564 0.558 RESID 476 (G): N 106.525 106.525 111.581 -5.056 RESID 476 (G): CA 45.142 45.142 44.860 0.282 RESID 476 (G): H 8.359 8.359 8.814 -0.455 RESID 477 (R): N 121.516 121.516 118.969 2.547 RESID 477 (R): HA 4.223 4.223 4.552 -0.329 RESID 477 (R): CA 57.021 57.021 56.057 0.964 RESID 477 (R): CB 31.388 31.388 31.607 -0.219 RESID 477 (R): H 7.255 7.255 7.789 -0.534 RESID 478 (V): N 128.411 128.411 117.696 10.715 RESID 478 (V): HA 4.054 4.054 4.241 -0.187 RESID 478 (V): CA 61.925 61.925 62.054 -0.129 RESID 478 (V): CB 33.788 33.788 34.902 -1.114 RESID 478 (V): H 8.569 8.569 8.270 0.299 RESID 479 (L): N 127.195 127.195 122.195 5.000 RESID 479 (L): HA 4.462 4.462 4.758 -0.296 RESID 479 (L): CA 52.474 52.474 52.484 -0.010 RESID 479 (L): CB 42.068 42.068 44.253 -2.185 RESID 479 (L): H 8.338 8.338 8.053 0.285 RESID 480 (P): HA 4.251 4.251 4.374 -0.123 RESID 480 (P): CA 63.072 63.072 63.034 0.038 RESID 480 (P): CB 32.313 32.313 32.118 0.195 RESID 481 (E): N 120.828 120.828 119.081 1.747 RESID 481 (E): HA 4.089 4.089 4.021 0.068 RESID 481 (E): CA 56.521 56.521 57.362 -0.841 RESID 481 (E): CB 31.032 31.032 29.498 1.534 RESID 481 (E): H 8.328 8.328 8.411 -0.083 RESID 482 (K): N 123.778 123.778 121.983 1.795 RESID 482 (K): HA 4.166 4.166 4.447 -0.281 RESID 482 (K): CA 56.581 56.581 55.892 0.689 RESID 482 (K): CB 33.279 33.279 33.856 -0.577 RESID 482 (K): H 8.332 8.332 8.280 0.052 N HA C CA CB H RESID 406 (L): -0.913 -0.278 ----- 0.892 -1.377 0.135 RESID 407 (G): -0.780 ----- ----- 1.392 ----- 0.172 RESID 408 (S): -5.241 -0.331 ----- 1.054 0.695 -0.432 RESID 409 (E): -1.152 -0.371 ----- 0.308 0.766 -0.269 RESID 410 (K): -1.221 -0.275 ----- 0.237 1.253 -0.430 RESID 411 (S): -1.267 -0.224 ----- -0.484 0.482 0.287 RESID 412 (L): 0.286 -0.587 ----- 1.855 2.231 -0.159 RESID 413 (E): 2.448 -0.484 ----- 2.496 -1.533 0.441 RESID 414 (Q): 5.016 -0.916 ----- 0.784 -1.705 0.226 RESID 415 (C): 4.142 -0.975 ----- 0.929 1.701 0.745 RESID 416 (K): 6.250 -0.948 ----- 2.212 -0.312 -0.350 RESID 417 (F): -0.648 -0.106 ----- 0.315 -0.971 0.799 RESID 418 (G): -1.281 ----- ----- 1.660 ----- -0.945 RESID 419 (T): 0.365 -0.483 ----- 1.567 1.537 0.227 RESID 420 (H): -2.334 0.014 ----- -0.764 -1.015 -0.007 RESID 421 (C): 1.347 -0.627 ----- 2.805 3.550 -1.275 RESID 422 (T): -2.788 -0.125 ----- 0.243 1.463 0.270 RESID 423 (N): 1.720 -0.152 ----- -0.311 -2.475 0.218 RESID 424 (K): 3.366 -0.155 ----- 0.418 -0.428 0.472 RESID 425 (R): -2.433 -0.251 ----- -0.044 -0.572 0.025 RESID 426 (C): 1.539 -0.361 ----- 2.166 2.981 -1.323 RESID 427 (K): 3.379 0.106 ----- -0.397 0.945 0.389 RESID 428 (Y): 5.924 -0.019 ----- 3.000 0.224 1.132 RESID 429 (R): -0.176 -0.174 ----- 3.690 0.877 -0.115 RESID 430 (H): 0.096 -0.398 ----- 1.686 -3.547 -0.677 RESID 431 (A): 1.716 -0.489 ----- 0.173 -1.528 -0.626 RESID 432 (R): -1.016 -0.343 ----- -0.571 1.286 -0.239 RESID 433 (S): -1.736 0.149 ----- -0.546 0.763 -0.139 RESID 434 (H): 4.834 -0.358 ----- 2.029 0.968 0.336 RESID 435 (I): 1.316 -0.515 ----- 2.491 1.681 0.008 RESID 436 (M): 0.786 -0.634 ----- -1.350 -1.795 -0.090 RESID 437 (C): 8.499 -1.716 ----- 3.245 1.662 0.858 RESID 438 (R): 4.719 -0.266 ----- 0.571 0.149 -0.522 RESID 439 (E): -0.880 -0.028 ----- 1.627 0.826 0.058 RESID 440 (G): -1.245 ----- ----- 1.584 ----- -0.646 RESID 441 (A): 1.832 0.024 ----- 0.616 0.471 0.581 RESID 442 (N): -1.406 -0.132 ----- -0.038 0.440 0.361 RESID 443 (C): 1.990 -0.145 ----- 0.446 3.026 -0.024 RESID 444 (T): 4.831 0.064 ----- -0.308 0.385 0.764 RESID 445 (R): 2.434 -0.174 ----- 1.254 -1.663 0.412 RESID 446 (I): 8.777 -0.642 ----- 1.244 -0.135 0.523 RESID 447 (D): -2.582 -0.114 ----- -0.733 0.095 0.068 RESID 448 (C): 1.820 -0.537 ----- 2.986 4.060 -0.929 RESID 449 (L): 0.588 -0.060 ----- 0.914 0.921 0.064 RESID 450 (F): 1.784 -0.310 ----- 3.366 -1.559 1.218 RESID 451 (G): -4.904 ----- ----- 2.958 ----- 0.408 RESID 452 (H): -4.557 -0.092 ----- 1.844 -2.362 -1.180 RESID 453 (P): ----- -0.148 ----- 0.880 0.045 ----- RESID 454 (I): 4.943 -0.512 ----- 0.871 -1.859 0.242 RESID 455 (N): 2.926 0.063 ----- -1.188 0.281 -0.080 RESID 456 (E): -2.790 -0.150 ----- 0.387 -0.066 0.225 RESID 457 (D): 1.753 -0.675 ----- 2.675 -0.020 0.540 RESID 458 (C): 2.634 -0.917 ----- 1.194 2.243 0.975 RESID 459 (R): 7.194 -0.336 ----- 0.868 -0.153 -0.133 RESID 460 (F): 0.591 0.114 ----- -0.567 -0.931 0.795 RESID 461 (G): 1.049 ----- ----- 1.942 ----- -1.170 RESID 462 (V): 2.475 -0.672 ----- 1.985 0.785 0.500 RESID 463 (N): -3.407 -0.075 ----- -0.317 0.484 -0.518 RESID 464 (C): 0.417 -0.002 ----- 1.684 4.274 -1.133 RESID 465 (K): 4.458 -0.036 ----- -0.736 0.453 0.583 RESID 466 (N): 1.625 0.070 ----- 0.233 -1.146 0.096 RESID 467 (I): 6.844 -0.663 ----- 3.610 -0.459 0.766 RESID 468 (Y): 1.305 -0.260 ----- 1.969 0.942 0.407 RESID 469 (C): 1.497 -0.487 ----- 3.785 3.584 -0.920 RESID 470 (L): 2.832 -0.107 ----- 1.702 0.736 0.781 RESID 471 (F): 3.070 0.053 ----- 3.951 -0.732 1.497 RESID 472 (R): -3.129 -0.027 ----- 2.388 0.409 -0.427 RESID 473 (H): -3.649 0.120 ----- 1.604 -0.242 0.054 RESID 474 (P): ----- 0.144 ----- -0.780 -0.485 ----- RESID 475 (P): ----- -0.128 ----- 0.604 0.558 ----- RESID 476 (G): -5.056 ----- ----- 0.282 ----- -0.455 RESID 477 (R): 2.547 -0.329 ----- 0.964 -0.219 -0.534 RESID 478 (V): 10.715 -0.187 ----- -0.129 -1.114 0.299 RESID 479 (L): 5.000 -0.296 ----- -0.010 -2.185 0.285 RESID 480 (P): ----- -0.123 ----- 0.038 0.195 ----- RESID 481 (E): 1.747 0.068 ----- -0.841 1.534 -0.083 RESID 482 (K): 1.795 -0.281 ----- 0.689 -0.577 0.052 DATA CS_STAT_INFO N RMS: 3.559 ppm Count: 73 Average Difference: -1.269 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 84 Average Difference: 0.227 +/- 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: 1.666 ppm Count: 78 Average Difference: -1.047 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 72 Average Difference: -0.266 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 73 Average Difference: -0.047 +/- 0.610 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.493 -0.137 RESID 405 (P): CA 63.329 63.329 62.918 0.411 RESID 405 (P): CB 32.603 32.603 32.252 0.351 RESID 406 (L): N 122.497 122.497 123.034 -0.537 RESID 406 (L): HA 4.231 4.231 4.613 -0.382 RESID 406 (L): CA 55.838 55.838 54.030 1.808 RESID 406 (L): CB 42.529 42.529 44.585 -2.056 RESID 406 (L): H 8.571 8.571 8.134 0.437 RESID 407 (G): N 110.132 110.132 108.460 1.672 RESID 407 (G): CA 45.746 45.746 45.118 0.628 RESID 407 (G): H 8.504 8.504 8.496 0.008 RESID 408 (S): N 114.820 114.820 115.689 -0.869 RESID 408 (S): HA 4.321 4.321 4.632 -0.311 RESID 408 (S): CA 58.629 58.629 58.177 0.452 RESID 408 (S): CB 64.171 64.171 64.580 -0.409 RESID 408 (S): H 8.087 8.087 8.046 0.041 RESID 409 (E): N 122.539 122.539 120.081 2.458 RESID 409 (E): HA 4.137 4.137 4.482 -0.345 RESID 409 (E): CA 57.076 57.076 56.731 0.345 RESID 409 (E): CB 30.420 30.420 29.953 0.467 RESID 409 (E): H 8.483 8.483 8.423 0.060 RESID 410 (K): N 120.141 120.141 121.918 -1.777 RESID 410 (K): HA 4.332 4.332 4.500 -0.168 RESID 410 (K): CA 56.279 56.279 55.707 0.572 RESID 410 (K): CB 33.875 33.875 33.089 0.786 RESID 410 (K): H 7.997 7.997 8.482 -0.485 RESID 411 (S): N 114.672 114.672 115.293 -0.621 RESID 411 (S): HA 4.542 4.542 4.766 -0.224 RESID 411 (S): CA 56.092 56.092 57.309 -1.217 RESID 411 (S): CB 65.009 65.009 64.894 0.115 RESID 411 (S): H 8.214 8.214 7.890 0.324 RESID 412 (L): N 122.535 122.535 121.703 0.832 RESID 412 (L): HA 3.938 3.938 4.442 -0.504 RESID 412 (L): CA 55.495 55.495 54.015 1.480 RESID 412 (L): CB 42.864 42.864 41.733 1.131 RESID 412 (L): H 8.487 8.487 8.658 -0.171 RESID 413 (E): N 121.582 121.582 119.432 2.150 RESID 413 (E): HA 3.804 3.804 4.258 -0.454 RESID 413 (E): CA 57.749 57.749 55.578 2.171 RESID 413 (E): CB 29.807 29.807 31.295 -1.488 RESID 413 (E): H 8.483 8.483 8.019 0.464 RESID 414 (Q): N 124.052 124.052 118.816 5.236 RESID 414 (Q): HA 3.768 3.768 4.759 -0.991 RESID 414 (Q): CA 55.415 55.415 54.530 0.885 RESID 414 (Q): CB 29.918 29.918 31.849 -1.931 RESID 414 (Q): H 8.475 8.475 8.248 0.227 RESID 415 (C): N 129.067 129.067 123.395 5.672 RESID 415 (C): HA 3.668 3.668 4.700 -1.032 RESID 415 (C): CA 61.173 61.173 60.218 0.955 RESID 415 (C): CB 30.342 30.342 28.459 1.883 RESID 415 (C): H 9.290 9.290 8.579 0.711 RESID 416 (K): N 129.282 129.282 123.919 5.363 RESID 416 (K): HA 3.814 3.814 4.958 -1.144 RESID 416 (K): CA 58.772 58.772 57.291 1.481 RESID 416 (K): CB 32.186 32.186 32.329 -0.143 RESID 416 (K): H 8.623 8.623 9.111 -0.488 RESID 417 (F): N 119.338 119.338 119.853 -0.515 RESID 417 (F): HA 4.613 4.613 4.618 -0.005 RESID 417 (F): CA 58.971 58.971 58.333 0.638 RESID 417 (F): CB 39.352 39.352 40.303 -0.951 RESID 417 (F): H 8.603 8.603 8.064 0.539 RESID 418 (G): N 107.206 107.206 107.799 -0.593 RESID 418 (G): CA 47.937 47.937 46.556 1.381 RESID 418 (G): H 7.472 7.472 8.596 -1.124 RESID 419 (T): N 117.234 117.234 116.901 0.333 RESID 419 (T): HA 4.002 4.002 4.312 -0.310 RESID 419 (T): CA 63.842 63.842 62.710 1.132 RESID 419 (T): CB 68.778 68.778 68.890 -0.112 RESID 419 (T): H 8.740 8.740 8.652 0.088 RESID 420 (H): N 118.028 118.028 120.836 -2.808 RESID 420 (H): HA 4.581 4.581 4.894 -0.313 RESID 420 (H): CA 55.612 55.612 55.420 0.192 RESID 420 (H): CB 29.751 29.751 30.421 -0.670 RESID 420 (H): H 8.059 8.059 7.680 0.379 RESID 421 (C): N 122.824 122.824 120.838 1.986 RESID 421 (C): HA 3.849 3.849 4.282 -0.433 RESID 421 (C): CA 61.733 61.733 59.556 2.177 RESID 421 (C): CB 30.570 30.570 26.711 3.859 RESID 421 (C): H 7.288 7.288 8.052 -0.764 RESID 422 (T): N 119.018 119.018 120.536 -1.518 RESID 422 (T): HA 4.348 4.348 4.364 -0.016 RESID 422 (T): CA 61.292 61.292 60.399 0.893 RESID 422 (T): CB 69.612 69.612 68.220 1.392 RESID 422 (T): H 8.435 8.435 7.995 0.440 RESID 423 (N): N 121.923 121.923 119.667 2.256 RESID 423 (N): HA 4.690 4.690 4.794 -0.104 RESID 423 (N): CA 52.203 52.203 51.952 0.251 RESID 423 (N): CB 38.747 38.747 40.780 -2.033 RESID 423 (N): H 7.924 7.924 7.695 0.229 RESID 424 (K): N 127.775 127.775 122.457 5.318 RESID 424 (K): HA 3.922 3.922 3.990 -0.068 RESID 424 (K): CA 58.647 58.647 58.415 0.232 RESID 424 (K): CB 32.289 32.289 32.850 -0.561 RESID 424 (K): H 9.094 9.094 8.643 0.451 RESID 425 (R): N 116.206 116.206 116.770 -0.564 RESID 425 (R): HA 4.270 4.270 4.534 -0.264 RESID 425 (R): CA 54.832 54.832 55.219 -0.388 RESID 425 (R): CB 29.549 29.549 29.451 0.098 RESID 425 (R): H 7.825 7.825 7.756 0.069 RESID 426 (C): N 123.387 123.387 121.820 1.567 RESID 426 (C): HA 3.867 3.867 4.215 -0.348 RESID 426 (C): CA 62.205 62.205 59.961 2.244 RESID 426 (C): CB 30.940 30.940 28.760 2.180 RESID 426 (C): H 7.273 7.273 8.279 -1.006 RESID 427 (K): N 128.443 128.443 124.862 3.581 RESID 427 (K): HA 4.299 4.299 4.182 0.117 RESID 427 (K): CA 57.047 57.047 57.497 -0.450 RESID 427 (K): CB 33.275 33.275 32.365 0.910 RESID 427 (K): H 8.525 8.525 8.073 0.452 RESID 428 (Y): N 123.059 123.059 116.994 6.065 RESID 428 (Y): HA 4.569 4.569 4.522 0.047 RESID 428 (Y): CA 58.470 58.470 55.521 2.949 RESID 428 (Y): CB 39.830 39.830 39.405 0.425 RESID 428 (Y): H 8.066 8.066 6.875 1.191 RESID 429 (R): N 116.840 116.840 116.956 -0.116 RESID 429 (R): HA 4.429 4.429 4.603 -0.174 RESID 429 (R): CA 58.979 58.979 53.907 5.072 RESID 429 (R): CB 33.073 33.073 32.086 0.987 RESID 429 (R): H 8.275 8.275 8.621 -0.346 RESID 430 (H): N 117.522 117.522 117.373 0.149 RESID 430 (H): HA 4.553 4.553 4.893 -0.340 RESID 430 (H): CA 56.912 56.912 55.294 1.618 RESID 430 (H): CB 30.715 30.715 34.116 -3.401 RESID 430 (H): H 8.154 8.154 8.771 -0.617 RESID 431 (A): N 126.087 126.087 124.196 1.891 RESID 431 (A): HA 4.106 4.106 4.585 -0.479 RESID 431 (A): CA 51.833 51.833 51.692 0.141 RESID 431 (A): CB 18.291 18.291 19.783 -1.492 RESID 431 (A): H 8.061 8.061 8.765 -0.704 RESID 432 (R): N 121.538 121.538 122.627 -1.089 RESID 432 (R): HA 4.280 4.280 4.638 -0.358 RESID 432 (R): CA 55.492 55.492 56.051 -0.559 RESID 432 (R): CB 31.353 31.353 30.575 0.778 RESID 432 (R): H 8.630 8.630 8.957 -0.327 RESID 433 (S): N 112.439 112.439 114.775 -2.336 RESID 433 (S): HA 4.463 4.463 4.471 -0.008 RESID 433 (S): CA 56.566 56.566 57.662 -1.096 RESID 433 (S): CB 64.803 64.803 64.846 -0.043 RESID 433 (S): H 7.450 7.450 7.815 -0.365 RESID 434 (H): N 121.494 121.494 117.785 3.709 RESID 434 (H): HA 4.279 4.279 4.148 0.131 RESID 434 (H): CA 56.955 56.955 55.043 1.912 RESID 434 (H): CB 29.834 29.834 28.700 1.134 RESID 434 (H): H 8.132 8.132 8.324 -0.192 RESID 435 (I): N 123.851 123.851 123.515 0.336 RESID 435 (I): HA 3.506 3.506 3.858 -0.352 RESID 435 (I): CA 61.345 61.345 59.193 2.152 RESID 435 (I): CB 37.765 37.765 36.380 1.385 RESID 435 (I): H 7.858 7.858 7.933 -0.075 RESID 436 (M): N 125.294 125.294 124.392 0.902 RESID 436 (M): HA 4.050 4.050 4.631 -0.581 RESID 436 (M): CA 54.733 54.733 56.151 -1.418 RESID 436 (M): CB 31.934 31.934 33.669 -1.735 RESID 436 (M): H 8.317 8.317 8.344 -0.027 RESID 437 (C): N 127.958 127.958 119.521 8.437 RESID 437 (C): HA 3.389 3.389 5.085 -1.696 RESID 437 (C): CA 61.544 61.544 58.417 3.127 RESID 437 (C): CB 31.325 31.325 29.319 2.006 RESID 437 (C): H 9.255 9.255 8.385 0.870 RESID 438 (R): N 131.582 131.582 126.667 4.915 RESID 438 (R): HA 3.887 3.887 4.147 -0.260 RESID 438 (R): CA 59.466 59.466 58.884 0.582 RESID 438 (R): CB 30.251 30.251 30.094 0.157 RESID 438 (R): H 8.645 8.645 9.141 -0.496 RESID 439 (E): N 117.530 117.530 118.437 -0.907 RESID 439 (E): HA 4.284 4.284 4.302 -0.018 RESID 439 (E): CA 57.440 57.440 55.833 1.607 RESID 439 (E): CB 30.295 30.295 29.537 0.758 RESID 439 (E): H 8.302 8.302 8.257 0.045 RESID 440 (G): N 107.589 107.589 108.731 -1.142 RESID 440 (G): CA 47.353 47.353 45.780 1.573 RESID 440 (G): H 7.518 7.518 8.086 -0.568 RESID 441 (A): N 126.673 126.673 125.672 1.001 RESID 441 (A): HA 4.180 4.180 4.175 0.005 RESID 441 (A): CA 53.717 53.717 53.116 0.601 RESID 441 (A): CB 19.127 19.127 18.566 0.561 RESID 441 (A): H 9.114 9.114 8.467 0.647 RESID 442 (N): N 113.951 113.951 114.892 -0.941 RESID 442 (N): HA 4.655 4.655 4.750 -0.095 RESID 442 (N): CA 52.940 52.940 53.650 -0.710 RESID 442 (N): CB 39.264 39.264 39.503 -0.239 RESID 442 (N): H 8.072 8.072 7.689 0.383 RESID 443 (C): N 122.245 122.245 120.395 1.850 RESID 443 (C): HA 4.070 4.070 4.188 -0.118 RESID 443 (C): CA 60.661 60.661 59.951 0.710 RESID 443 (C): CB 31.037 31.037 27.808 3.229 RESID 443 (C): H 7.237 7.237 7.246 -0.009 RESID 444 (T): N 120.684 120.684 117.099 3.585 RESID 444 (T): HA 4.411 4.411 4.371 0.040 RESID 444 (T): CA 61.110 61.110 61.190 -0.080 RESID 444 (T): CB 68.937 68.937 68.683 0.254 RESID 444 (T): H 9.033 9.033 8.285 0.748 RESID 445 (R): N 123.977 123.977 121.065 2.912 RESID 445 (R): HA 4.329 4.329 4.443 -0.114 RESID 445 (R): CA 56.416 56.416 55.560 0.856 RESID 445 (R): CB 30.604 30.604 32.347 -1.743 RESID 445 (R): H 7.927 7.927 7.557 0.370 RESID 446 (I): N 132.203 132.203 122.101 10.102 RESID 446 (I): HA 3.609 3.609 4.265 -0.656 RESID 446 (I): CA 63.023 63.023 61.362 1.661 RESID 446 (I): CB 38.463 38.463 38.598 -0.135 RESID 446 (I): H 9.010 9.010 8.405 0.605 RESID 447 (D): N 116.309 116.309 118.984 -2.675 RESID 447 (D): HA 4.555 4.555 4.656 -0.101 RESID 447 (D): CA 52.727 52.727 53.498 -0.771 RESID 447 (D): CB 40.177 40.177 40.161 0.016 RESID 447 (D): H 8.191 8.191 8.099 0.092 RESID 448 (C): N 121.173 121.173 119.555 1.618 RESID 448 (C): HA 3.913 3.913 4.623 -0.710 RESID 448 (C): CA 62.082 62.082 58.256 3.826 RESID 448 (C): CB 31.510 31.510 27.222 4.288 RESID 448 (C): H 7.113 7.113 8.021 -0.908 RESID 449 (L): N 128.150 128.150 131.379 -3.229 RESID 449 (L): HA 4.657 4.657 4.771 -0.115 RESID 449 (L): CA 55.144 55.144 54.034 1.110 RESID 449 (L): CB 43.004 43.004 41.467 1.537 RESID 449 (L): H 8.451 8.451 8.786 -0.335 RESID 450 (F): N 120.646 120.646 119.932 0.714 RESID 450 (F): HA 4.527 4.527 4.833 -0.306 RESID 450 (F): CA 58.198 58.198 54.822 3.376 RESID 450 (F): CB 39.901 39.901 40.717 -0.816 RESID 450 (F): H 8.390 8.390 7.237 1.153 RESID 451 (G): N 104.118 104.118 109.085 -4.967 RESID 451 (G): CA 47.675 47.675 44.995 2.680 RESID 451 (G): H 8.643 8.643 8.223 0.420 RESID 452 (H): N 119.710 119.710 125.637 -5.927 RESID 452 (H): HA 4.725 4.725 4.753 -0.028 RESID 452 (H): CA 54.408 54.408 52.687 1.721 RESID 452 (H): CB 29.515 29.515 31.418 -1.903 RESID 452 (H): H 6.951 6.951 7.962 -1.011 RESID 453 (P): HA 4.291 4.291 4.366 -0.075 RESID 453 (P): CA 63.872 63.872 62.954 0.918 RESID 453 (P): CB 32.724 32.724 32.701 0.023 RESID 454 (I): N 122.942 122.942 117.603 5.339 RESID 454 (I): HA 3.787 3.787 4.208 -0.421 RESID 454 (I): CA 61.010 61.010 60.093 0.917 RESID 454 (I): CB 40.204 40.204 42.874 -2.670 RESID 454 (I): H 8.189 8.189 7.979 0.210 RESID 455 (N): N 128.496 128.496 123.998 4.498 RESID 455 (N): HA 4.641 4.641 4.712 -0.071 RESID 455 (N): CA 52.832 52.832 53.895 -1.063 RESID 455 (N): CB 36.969 36.969 38.200 -1.231 RESID 455 (N): H 8.791 8.791 8.604 0.187 RESID 456 (E): N 120.059 120.059 122.510 -2.451 RESID 456 (E): HA 4.318 4.318 4.525 -0.207 RESID 456 (E): CA 55.588 55.588 55.106 0.482 RESID 456 (E): CB 33.826 33.826 34.083 -0.257 RESID 456 (E): H 8.177 8.177 7.996 0.181 RESID 457 (D): N 124.404 124.404 122.412 1.992 RESID 457 (D): HA 4.446 4.446 5.148 -0.702 RESID 457 (D): CA 55.594 55.594 53.297 2.297 RESID 457 (D): CB 41.033 41.033 41.308 -0.275 RESID 457 (D): H 8.923 8.923 8.477 0.446 RESID 458 (C): N 125.765 125.765 124.871 0.894 RESID 458 (C): HA 3.360 3.360 4.280 -0.920 RESID 458 (C): CA 61.284 61.284 59.800 1.484 RESID 458 (C): CB 31.125 31.125 28.928 2.197 RESID 458 (C): H 9.113 9.113 8.237 0.876 RESID 459 (R): N 130.790 130.790 123.371 7.419 RESID 459 (R): HA 3.875 3.875 4.218 -0.343 RESID 459 (R): CA 58.610 58.610 57.874 0.736 RESID 459 (R): CB 29.566 29.566 29.827 -0.261 RESID 459 (R): H 8.601 8.601 8.680 -0.079 RESID 460 (F): N 119.175 119.175 118.945 0.230 RESID 460 (F): HA 4.560 4.560 4.395 0.165 RESID 460 (F): CA 58.367 58.367 59.275 -0.908 RESID 460 (F): CB 39.049 39.049 40.249 -1.200 RESID 460 (F): H 8.589 8.589 7.789 0.800 RESID 461 (G): N 107.317 107.317 106.425 0.892 RESID 461 (G): CA 47.253 47.253 45.260 1.993 RESID 461 (G): H 7.386 7.386 8.542 -1.156 RESID 462 (V): N 120.829 120.829 118.438 2.391 RESID 462 (V): HA 3.674 3.674 4.292 -0.618 RESID 462 (V): CA 64.142 64.142 62.384 1.758 RESID 462 (V): CB 32.275 32.275 31.969 0.306 RESID 462 (V): H 8.881 8.881 8.317 0.564 RESID 463 (N): N 114.923 114.923 116.995 -2.072 RESID 463 (N): HA 4.667 4.667 4.716 -0.049 RESID 463 (N): CA 53.316 53.316 53.919 -0.603 RESID 463 (N): CB 39.355 39.355 38.938 0.417 RESID 463 (N): H 7.819 7.819 7.977 -0.158 RESID 464 (C): N 121.670 121.670 121.044 0.626 RESID 464 (C): HA 3.770 3.770 3.812 -0.042 RESID 464 (C): CA 61.725 61.725 59.853 1.872 RESID 464 (C): CB 30.891 30.891 26.719 4.172 RESID 464 (C): H 7.049 7.049 8.188 -1.139 RESID 465 (K): N 131.072 131.072 126.499 4.573 RESID 465 (K): HA 4.312 4.312 4.313 -0.001 RESID 465 (K): CA 55.230 55.230 56.092 -0.862 RESID 465 (K): CB 32.794 32.794 32.326 0.468 RESID 465 (K): H 8.836 8.836 8.333 0.503 RESID 466 (N): N 119.130 119.130 116.971 2.159 RESID 466 (N): HA 4.596 4.596 4.513 0.083 RESID 466 (N): CA 52.210 52.210 51.704 0.506 RESID 466 (N): CB 38.827 38.827 39.682 -0.855 RESID 466 (N): H 7.660 7.660 7.504 0.156 RESID 467 (I): N 125.111 125.111 117.787 7.324 RESID 467 (I): HA 3.539 3.539 4.179 -0.640 RESID 467 (I): CA 64.493 64.493 60.368 4.125 RESID 467 (I): CB 38.068 38.068 37.841 0.227 RESID 467 (I): H 8.475 8.475 7.727 0.748 RESID 468 (Y): N 118.920 118.920 117.468 1.452 RESID 468 (Y): HA 4.538 4.538 4.776 -0.238 RESID 468 (Y): CA 57.003 57.003 55.177 1.826 RESID 468 (Y): CB 37.716 37.716 36.799 0.917 RESID 468 (Y): H 7.462 7.462 7.017 0.445 RESID 469 (C): N 122.658 122.658 121.372 1.286 RESID 469 (C): HA 4.009 4.009 4.553 -0.544 RESID 469 (C): CA 62.039 62.039 58.034 4.005 RESID 469 (C): CB 31.455 31.455 28.561 2.894 RESID 469 (C): H 7.305 7.305 8.205 -0.900 RESID 470 (L): N 130.238 130.238 126.036 4.202 RESID 470 (L): HA 4.353 4.353 4.347 0.006 RESID 470 (L): CA 55.947 55.947 54.081 1.866 RESID 470 (L): CB 42.125 42.125 41.283 0.842 RESID 470 (L): H 9.002 9.002 8.290 0.712 RESID 471 (F): N 120.946 120.946 117.717 3.229 RESID 471 (F): HA 4.576 4.576 4.581 -0.005 RESID 471 (F): CA 59.242 59.242 55.599 3.643 RESID 471 (F): CB 39.865 39.865 40.477 -0.612 RESID 471 (F): H 8.519 8.519 6.971 1.548 RESID 472 (R): N 116.975 116.975 121.058 -4.083 RESID 472 (R): HA 4.331 4.331 4.298 0.033 RESID 472 (R): CA 56.933 56.933 54.981 1.952 RESID 472 (R): CB 31.822 31.822 31.795 0.027 RESID 472 (R): H 8.417 8.417 8.739 -0.322 RESID 473 (H): N 118.809 118.809 121.634 -2.825 RESID 473 (H): HA 4.991 4.991 4.836 0.155 RESID 473 (H): CA 55.311 55.311 53.448 1.863 RESID 473 (H): CB 30.613 30.613 30.774 -0.161 RESID 473 (H): H 8.499 8.499 8.344 0.155 RESID 474 (P): HA 4.742 4.742 4.554 0.188 RESID 474 (P): CA 61.250 61.250 62.050 -0.800 RESID 474 (P): CB 30.743 30.743 31.159 -0.416 RESID 475 (P): HA 4.279 4.279 4.375 -0.096 RESID 475 (P): CA 63.941 63.941 63.531 0.410 RESID 475 (P): CB 32.122 32.122 31.568 0.554 RESID 476 (G): N 106.525 106.525 111.173 -4.648 RESID 476 (G): CA 45.142 45.142 44.872 0.270 RESID 476 (G): H 8.359 8.359 8.814 -0.455 RESID 477 (R): N 121.516 121.516 118.954 2.562 RESID 477 (R): HA 4.223 4.223 4.506 -0.283 RESID 477 (R): CA 57.021 57.021 55.530 1.491 RESID 477 (R): CB 31.388 31.388 31.452 -0.064 RESID 477 (R): H 7.255 7.255 7.745 -0.490 RESID 478 (V): N 128.411 128.411 118.070 10.341 RESID 478 (V): HA 4.054 4.054 4.206 -0.152 RESID 478 (V): CA 61.925 61.925 62.323 -0.398 RESID 478 (V): CB 33.788 33.788 33.846 -0.058 RESID 478 (V): H 8.569 8.569 8.156 0.413 RESID 479 (L): N 127.195 127.195 122.163 5.032 RESID 479 (L): HA 4.462 4.462 4.813 -0.351 RESID 479 (L): CA 52.474 52.474 52.227 0.247 RESID 479 (L): CB 42.068 42.068 45.065 -2.997 RESID 479 (L): H 8.338 8.338 8.382 -0.044 RESID 480 (P): HA 4.251 4.251 4.425 -0.174 RESID 480 (P): CA 63.072 63.072 62.850 0.222 RESID 480 (P): CB 32.313 32.313 32.023 0.290 RESID 481 (E): N 120.828 120.828 122.901 -2.073 RESID 481 (E): HA 4.089 4.089 4.483 -0.394 RESID 481 (E): CA 56.521 56.521 56.109 0.412 RESID 481 (E): CB 31.032 31.032 31.537 -0.505 RESID 481 (E): H 8.328 8.328 8.533 -0.205 RESID 482 (K): N 123.778 123.778 124.856 -1.078 RESID 482 (K): HA 4.166 4.166 4.548 -0.382 RESID 482 (K): CA 56.581 56.581 56.895 -0.314 RESID 482 (K): CB 33.279 33.279 32.637 0.642 RESID 482 (K): H 8.332 8.332 8.596 -0.264 N HA C CA CB H RESID 406 (L): -0.537 -0.382 ----- 1.808 -2.056 0.437 RESID 407 (G): 1.672 ----- ----- 0.628 ----- 0.008 RESID 408 (S): -0.869 -0.311 ----- 0.452 -0.409 0.041 RESID 409 (E): 2.458 -0.345 ----- 0.345 0.467 0.060 RESID 410 (K): -1.777 -0.168 ----- 0.572 0.786 -0.485 RESID 411 (S): -0.621 -0.224 ----- -1.217 0.115 0.324 RESID 412 (L): 0.832 -0.504 ----- 1.480 1.131 -0.171 RESID 413 (E): 2.150 -0.454 ----- 2.171 -1.488 0.464 RESID 414 (Q): 5.236 -0.991 ----- 0.885 -1.931 0.227 RESID 415 (C): 5.672 -1.032 ----- 0.955 1.883 0.711 RESID 416 (K): 5.363 -1.144 ----- 1.481 -0.143 -0.488 RESID 417 (F): -0.515 -0.005 ----- 0.638 -0.951 0.539 RESID 418 (G): -0.593 ----- ----- 1.381 ----- -1.124 RESID 419 (T): 0.333 -0.310 ----- 1.132 -0.112 0.088 RESID 420 (H): -2.808 -0.313 ----- 0.192 -0.670 0.379 RESID 421 (C): 1.986 -0.433 ----- 2.177 3.859 -0.764 RESID 422 (T): -1.518 -0.016 ----- 0.893 1.392 0.440 RESID 423 (N): 2.256 -0.104 ----- 0.251 -2.033 0.229 RESID 424 (K): 5.318 -0.068 ----- 0.232 -0.561 0.451 RESID 425 (R): -0.564 -0.264 ----- -0.388 0.098 0.069 RESID 426 (C): 1.567 -0.348 ----- 2.244 2.180 -1.006 RESID 427 (K): 3.581 0.117 ----- -0.450 0.910 0.452 RESID 428 (Y): 6.065 0.047 ----- 2.949 0.425 1.191 RESID 429 (R): -0.116 -0.174 ----- 5.072 0.987 -0.346 RESID 430 (H): 0.149 -0.340 ----- 1.618 -3.401 -0.617 RESID 431 (A): 1.891 -0.479 ----- 0.141 -1.492 -0.704 RESID 432 (R): -1.089 -0.358 ----- -0.559 0.778 -0.327 RESID 433 (S): -2.336 -0.008 ----- -1.096 -0.043 -0.365 RESID 434 (H): 3.709 0.131 ----- 1.912 1.134 -0.192 RESID 435 (I): 0.336 -0.352 ----- 2.152 1.385 -0.075 RESID 436 (M): 0.902 -0.581 ----- -1.418 -1.735 -0.027 RESID 437 (C): 8.437 -1.696 ----- 3.127 2.006 0.870 RESID 438 (R): 4.915 -0.260 ----- 0.582 0.157 -0.496 RESID 439 (E): -0.907 -0.018 ----- 1.607 0.758 0.045 RESID 440 (G): -1.142 ----- ----- 1.573 ----- -0.568 RESID 441 (A): 1.001 0.005 ----- 0.601 0.561 0.647 RESID 442 (N): -0.941 -0.095 ----- -0.710 -0.239 0.383 RESID 443 (C): 1.850 -0.118 ----- 0.710 3.229 -0.009 RESID 444 (T): 3.585 0.040 ----- -0.080 0.254 0.748 RESID 445 (R): 2.912 -0.114 ----- 0.856 -1.743 0.370 RESID 446 (I): 10.102 -0.656 ----- 1.661 -0.135 0.605 RESID 447 (D): -2.675 -0.101 ----- -0.771 0.016 0.092 RESID 448 (C): 1.618 -0.710 ----- 3.826 4.288 -0.908 RESID 449 (L): -3.229 -0.115 ----- 1.110 1.537 -0.335 RESID 450 (F): 0.714 -0.306 ----- 3.376 -0.816 1.153 RESID 451 (G): -4.967 ----- ----- 2.680 ----- 0.420 RESID 452 (H): -5.927 -0.028 ----- 1.721 -1.903 -1.011 RESID 453 (P): ----- -0.075 ----- 0.918 0.023 ----- RESID 454 (I): 5.339 -0.421 ----- 0.917 -2.670 0.210 RESID 455 (N): 4.498 -0.071 ----- -1.063 -1.231 0.187 RESID 456 (E): -2.451 -0.207 ----- 0.482 -0.257 0.181 RESID 457 (D): 1.992 -0.702 ----- 2.297 -0.275 0.446 RESID 458 (C): 0.894 -0.920 ----- 1.484 2.197 0.876 RESID 459 (R): 7.419 -0.343 ----- 0.736 -0.261 -0.079 RESID 460 (F): 0.230 0.165 ----- -0.908 -1.200 0.800 RESID 461 (G): 0.892 ----- ----- 1.993 ----- -1.156 RESID 462 (V): 2.391 -0.618 ----- 1.758 0.306 0.564 RESID 463 (N): -2.072 -0.049 ----- -0.603 0.417 -0.158 RESID 464 (C): 0.626 -0.042 ----- 1.872 4.172 -1.139 RESID 465 (K): 4.573 -0.001 ----- -0.862 0.468 0.503 RESID 466 (N): 2.159 0.083 ----- 0.506 -0.855 0.156 RESID 467 (I): 7.324 -0.640 ----- 4.125 0.227 0.748 RESID 468 (Y): 1.452 -0.238 ----- 1.826 0.917 0.445 RESID 469 (C): 1.286 -0.544 ----- 4.005 2.894 -0.900 RESID 470 (L): 4.202 0.006 ----- 1.866 0.842 0.712 RESID 471 (F): 3.229 -0.005 ----- 3.643 -0.612 1.548 RESID 472 (R): -4.083 0.033 ----- 1.952 0.027 -0.322 RESID 473 (H): -2.825 0.155 ----- 1.863 -0.161 0.155 RESID 474 (P): ----- 0.188 ----- -0.800 -0.416 ----- RESID 475 (P): ----- -0.096 ----- 0.410 0.554 ----- RESID 476 (G): -4.648 ----- ----- 0.270 ----- -0.455 RESID 477 (R): 2.562 -0.283 ----- 1.491 -0.064 -0.490 RESID 478 (V): 10.341 -0.152 ----- -0.398 -0.058 0.413 RESID 479 (L): 5.032 -0.351 ----- 0.247 -2.997 -0.044 RESID 480 (P): ----- -0.174 ----- 0.222 0.290 ----- RESID 481 (E): -2.073 -0.394 ----- 0.412 -0.505 -0.205 RESID 482 (K): -1.078 -0.382 ----- -0.314 0.642 -0.264 DATA CS_STAT_INFO N RMS: 3.639 ppm Count: 73 Average Difference: -1.379 +/- 3.391 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 84 Average Difference: 0.220 +/- 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: 1.703 ppm Count: 78 Average Difference: -1.042 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 72 Average Difference: -0.156 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 73 Average Difference: -0.057 +/- 0.586 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.779 -0.423 RESID 405 (P): CA 63.329 63.329 63.014 0.315 RESID 405 (P): CB 32.603 32.603 31.708 0.895 RESID 406 (L): N 122.497 122.497 124.666 -2.169 RESID 406 (L): HA 4.231 4.231 4.600 -0.369 RESID 406 (L): CA 55.838 55.838 54.517 1.321 RESID 406 (L): CB 42.529 42.529 44.693 -2.164 RESID 406 (L): H 8.571 8.571 8.369 0.202 RESID 407 (G): N 110.132 110.132 109.087 1.045 RESID 407 (G): CA 45.746 45.746 44.261 1.485 RESID 407 (G): H 8.504 8.504 8.242 0.262 RESID 408 (S): N 114.820 114.820 118.159 -3.339 RESID 408 (S): HA 4.321 4.321 4.599 -0.278 RESID 408 (S): CA 58.629 58.629 57.774 0.855 RESID 408 (S): CB 64.171 64.171 64.021 0.150 RESID 408 (S): H 8.087 8.087 8.353 -0.266 RESID 409 (E): N 122.539 122.539 121.385 1.154 RESID 409 (E): HA 4.137 4.137 4.236 -0.099 RESID 409 (E): CA 57.076 57.076 57.285 -0.209 RESID 409 (E): CB 30.420 30.420 28.826 1.594 RESID 409 (E): H 8.483 8.483 8.183 0.300 RESID 410 (K): N 120.141 120.141 121.841 -1.700 RESID 410 (K): HA 4.332 4.332 4.428 -0.096 RESID 410 (K): CA 56.279 56.279 56.441 -0.162 RESID 410 (K): CB 33.875 33.875 32.988 0.887 RESID 410 (K): H 7.997 7.997 8.399 -0.402 RESID 411 (S): N 114.672 114.672 115.049 -0.377 RESID 411 (S): HA 4.542 4.542 4.766 -0.224 RESID 411 (S): CA 56.092 56.092 56.660 -0.568 RESID 411 (S): CB 65.009 65.009 64.572 0.437 RESID 411 (S): H 8.214 8.214 7.725 0.489 RESID 412 (L): N 122.535 122.535 122.300 0.235 RESID 412 (L): HA 3.938 3.938 4.566 -0.628 RESID 412 (L): CA 55.495 55.495 53.593 1.901 RESID 412 (L): CB 42.864 42.864 40.272 2.592 RESID 412 (L): H 8.487 8.487 8.577 -0.090 RESID 413 (E): N 121.582 121.582 119.526 2.056 RESID 413 (E): HA 3.804 3.804 4.512 -0.708 RESID 413 (E): CA 57.749 57.749 55.342 2.407 RESID 413 (E): CB 29.807 29.807 31.921 -2.114 RESID 413 (E): H 8.483 8.483 8.073 0.410 RESID 414 (Q): N 124.052 124.052 118.859 5.193 RESID 414 (Q): HA 3.768 3.768 4.739 -0.971 RESID 414 (Q): CA 55.415 55.415 54.452 0.963 RESID 414 (Q): CB 29.918 29.918 31.444 -1.526 RESID 414 (Q): H 8.475 8.475 8.427 0.048 RESID 415 (C): N 129.067 129.067 123.872 5.195 RESID 415 (C): HA 3.668 3.668 4.392 -0.724 RESID 415 (C): CA 61.173 61.173 60.038 1.135 RESID 415 (C): CB 30.342 30.342 28.695 1.647 RESID 415 (C): H 9.290 9.290 8.354 0.936 RESID 416 (K): N 129.282 129.282 125.933 3.349 RESID 416 (K): HA 3.814 3.814 4.620 -0.806 RESID 416 (K): CA 58.772 58.772 57.398 1.374 RESID 416 (K): CB 32.186 32.186 31.741 0.445 RESID 416 (K): H 8.623 8.623 8.621 0.002 RESID 417 (F): N 119.338 119.338 119.766 -0.428 RESID 417 (F): HA 4.613 4.613 4.616 -0.003 RESID 417 (F): CA 58.971 58.971 57.626 1.345 RESID 417 (F): CB 39.352 39.352 39.980 -0.628 RESID 417 (F): H 8.603 8.603 7.796 0.807 RESID 418 (G): N 107.206 107.206 108.235 -1.029 RESID 418 (G): CA 47.937 47.937 46.687 1.250 RESID 418 (G): H 7.472 7.472 8.198 -0.726 RESID 419 (T): N 117.234 117.234 117.854 -0.620 RESID 419 (T): HA 4.002 4.002 4.355 -0.353 RESID 419 (T): CA 63.842 63.842 62.674 1.168 RESID 419 (T): CB 68.778 68.778 68.804 -0.026 RESID 419 (T): H 8.740 8.740 8.594 0.146 RESID 420 (H): N 118.028 118.028 122.083 -4.055 RESID 420 (H): HA 4.581 4.581 4.813 -0.232 RESID 420 (H): CA 55.612 55.612 55.347 0.265 RESID 420 (H): CB 29.751 29.751 29.217 0.534 RESID 420 (H): H 8.059 8.059 7.729 0.330 RESID 421 (C): N 122.824 122.824 120.847 1.977 RESID 421 (C): HA 3.849 3.849 4.714 -0.865 RESID 421 (C): CA 61.733 61.733 59.690 2.043 RESID 421 (C): CB 30.570 30.570 27.034 3.537 RESID 421 (C): H 7.288 7.288 8.283 -0.995 RESID 422 (T): N 119.018 119.018 121.475 -2.457 RESID 422 (T): HA 4.348 4.348 4.475 -0.127 RESID 422 (T): CA 61.292 61.292 60.858 0.434 RESID 422 (T): CB 69.612 69.612 68.198 1.414 RESID 422 (T): H 8.435 8.435 8.492 -0.057 RESID 423 (N): N 121.923 121.923 120.466 1.457 RESID 423 (N): HA 4.690 4.690 4.905 -0.215 RESID 423 (N): CA 52.203 52.203 52.739 -0.536 RESID 423 (N): CB 38.747 38.747 41.086 -2.338 RESID 423 (N): H 7.924 7.924 7.966 -0.042 RESID 424 (K): N 127.775 127.775 123.606 4.169 RESID 424 (K): HA 3.922 3.922 4.200 -0.278 RESID 424 (K): CA 58.647 58.647 57.777 0.870 RESID 424 (K): CB 32.289 32.289 32.949 -0.660 RESID 424 (K): H 9.094 9.094 8.522 0.572 RESID 425 (R): N 116.206 116.206 115.863 0.343 RESID 425 (R): HA 4.270 4.270 4.401 -0.131 RESID 425 (R): CA 54.832 54.832 54.758 0.074 RESID 425 (R): CB 29.549 29.549 28.798 0.751 RESID 425 (R): H 7.825 7.825 7.720 0.105 RESID 426 (C): N 123.387 123.387 121.246 2.141 RESID 426 (C): HA 3.867 3.867 4.198 -0.331 RESID 426 (C): CA 62.205 62.205 60.289 1.916 RESID 426 (C): CB 30.940 30.940 28.887 2.053 RESID 426 (C): H 7.273 7.273 8.283 -1.010 RESID 427 (K): N 128.443 128.443 127.105 1.338 RESID 427 (K): HA 4.299 4.299 4.158 0.141 RESID 427 (K): CA 57.047 57.047 55.131 1.916 RESID 427 (K): CB 33.275 33.275 31.900 1.375 RESID 427 (K): H 8.525 8.525 7.700 0.825 RESID 428 (Y): N 123.059 123.059 116.375 6.684 RESID 428 (Y): HA 4.569 4.569 4.675 -0.106 RESID 428 (Y): CA 58.470 58.470 55.559 2.911 RESID 428 (Y): CB 39.830 39.830 40.491 -0.661 RESID 428 (Y): H 8.066 8.066 6.936 1.130 RESID 429 (R): N 116.840 116.840 118.335 -1.495 RESID 429 (R): HA 4.429 4.429 4.441 -0.012 RESID 429 (R): CA 58.979 58.979 55.041 3.938 RESID 429 (R): CB 33.073 33.073 31.819 1.254 RESID 429 (R): H 8.275 8.275 8.801 -0.526 RESID 430 (H): N 117.522 117.522 119.701 -2.179 RESID 430 (H): HA 4.553 4.553 4.909 -0.356 RESID 430 (H): CA 56.912 56.912 54.931 1.981 RESID 430 (H): CB 30.715 30.715 33.125 -2.410 RESID 430 (H): H 8.154 8.154 8.805 -0.651 RESID 431 (A): N 126.087 126.087 127.333 -1.246 RESID 431 (A): HA 4.106 4.106 4.399 -0.293 RESID 431 (A): CA 51.833 51.833 52.141 -0.308 RESID 431 (A): CB 18.291 18.291 19.213 -0.922 RESID 431 (A): H 8.061 8.061 8.729 -0.668 RESID 432 (R): N 121.538 121.538 123.045 -1.507 RESID 432 (R): HA 4.280 4.280 4.568 -0.288 RESID 432 (R): CA 55.492 55.492 56.160 -0.668 RESID 432 (R): CB 31.353 31.353 30.778 0.575 RESID 432 (R): H 8.630 8.630 8.937 -0.307 RESID 433 (S): N 112.439 112.439 113.690 -1.251 RESID 433 (S): HA 4.463 4.463 4.540 -0.077 RESID 433 (S): CA 56.566 56.566 57.347 -0.781 RESID 433 (S): CB 64.803 64.803 65.421 -0.618 RESID 433 (S): H 7.450 7.450 7.753 -0.303 RESID 434 (H): N 121.494 121.494 118.111 3.383 RESID 434 (H): HA 4.279 4.279 4.509 -0.230 RESID 434 (H): CA 56.955 56.955 55.098 1.857 RESID 434 (H): CB 29.834 29.834 28.911 0.923 RESID 434 (H): H 8.132 8.132 8.368 -0.236 RESID 435 (I): N 123.851 123.851 123.554 0.297 RESID 435 (I): HA 3.506 3.506 3.854 -0.348 RESID 435 (I): CA 61.345 61.345 59.207 2.138 RESID 435 (I): CB 37.765 37.765 36.456 1.309 RESID 435 (I): H 7.858 7.858 7.981 -0.123 RESID 436 (M): N 125.294 125.294 124.534 0.760 RESID 436 (M): HA 4.050 4.050 4.688 -0.638 RESID 436 (M): CA 54.733 54.733 56.019 -1.286 RESID 436 (M): CB 31.934 31.934 33.870 -1.936 RESID 436 (M): H 8.317 8.317 8.357 -0.040 RESID 437 (C): N 127.958 127.958 119.387 8.571 RESID 437 (C): HA 3.389 3.389 5.102 -1.713 RESID 437 (C): CA 61.544 61.544 58.236 3.308 RESID 437 (C): CB 31.325 31.325 29.525 1.800 RESID 437 (C): H 9.255 9.255 8.403 0.852 RESID 438 (R): N 131.582 131.582 126.879 4.703 RESID 438 (R): HA 3.887 3.887 4.183 -0.296 RESID 438 (R): CA 59.466 59.466 58.842 0.624 RESID 438 (R): CB 30.251 30.251 30.064 0.188 RESID 438 (R): H 8.645 8.645 9.209 -0.564 RESID 439 (E): N 117.530 117.530 117.827 -0.297 RESID 439 (E): HA 4.284 4.284 4.346 -0.062 RESID 439 (E): CA 57.440 57.440 56.109 1.331 RESID 439 (E): CB 30.295 30.295 29.540 0.756 RESID 439 (E): H 8.302 8.302 8.035 0.267 RESID 440 (G): N 107.589 107.589 108.840 -1.251 RESID 440 (G): CA 47.353 47.353 45.779 1.574 RESID 440 (G): H 7.518 7.518 8.184 -0.666 RESID 441 (A): N 126.673 126.673 125.329 1.344 RESID 441 (A): HA 4.180 4.180 4.310 -0.130 RESID 441 (A): CA 53.717 53.717 53.047 0.670 RESID 441 (A): CB 19.127 19.127 18.339 0.788 RESID 441 (A): H 9.114 9.114 8.597 0.517 RESID 442 (N): N 113.951 113.951 115.998 -2.047 RESID 442 (N): HA 4.655 4.655 4.777 -0.122 RESID 442 (N): CA 52.940 52.940 52.916 0.024 RESID 442 (N): CB 39.264 39.264 39.008 0.256 RESID 442 (N): H 8.072 8.072 7.790 0.282 RESID 443 (C): N 122.245 122.245 119.859 2.386 RESID 443 (C): HA 4.070 4.070 4.204 -0.134 RESID 443 (C): CA 60.661 60.661 60.090 0.571 RESID 443 (C): CB 31.037 31.037 27.672 3.365 RESID 443 (C): H 7.237 7.237 7.441 -0.204 RESID 444 (T): N 120.684 120.684 116.582 4.102 RESID 444 (T): HA 4.411 4.411 4.356 0.055 RESID 444 (T): CA 61.110 61.110 61.669 -0.559 RESID 444 (T): CB 68.937 68.937 68.553 0.383 RESID 444 (T): H 9.033 9.033 8.354 0.679 RESID 445 (R): N 123.977 123.977 121.034 2.943 RESID 445 (R): HA 4.329 4.329 4.497 -0.168 RESID 445 (R): CA 56.416 56.416 55.382 1.034 RESID 445 (R): CB 30.604 30.604 33.100 -2.496 RESID 445 (R): H 7.927 7.927 7.518 0.409 RESID 446 (I): N 132.203 132.203 122.563 9.640 RESID 446 (I): HA 3.609 3.609 4.213 -0.604 RESID 446 (I): CA 63.023 63.023 61.678 1.345 RESID 446 (I): CB 38.463 38.463 38.687 -0.224 RESID 446 (I): H 9.010 9.010 8.582 0.428 RESID 447 (D): N 116.309 116.309 119.464 -3.155 RESID 447 (D): HA 4.555 4.555 4.683 -0.128 RESID 447 (D): CA 52.727 52.727 53.732 -1.005 RESID 447 (D): CB 40.177 40.177 40.904 -0.727 RESID 447 (D): H 8.191 8.191 7.974 0.217 RESID 448 (C): N 121.173 121.173 119.945 1.228 RESID 448 (C): HA 3.913 3.913 4.474 -0.561 RESID 448 (C): CA 62.082 62.082 58.832 3.250 RESID 448 (C): CB 31.510 31.510 27.101 4.409 RESID 448 (C): H 7.113 7.113 8.048 -0.935 RESID 449 (L): N 128.150 128.150 127.916 0.234 RESID 449 (L): HA 4.657 4.657 4.758 -0.101 RESID 449 (L): CA 55.144 55.144 54.022 1.122 RESID 449 (L): CB 43.004 43.004 41.208 1.796 RESID 449 (L): H 8.451 8.451 8.539 -0.088 RESID 450 (F): N 120.646 120.646 119.595 1.051 RESID 450 (F): HA 4.527 4.527 4.931 -0.404 RESID 450 (F): CA 58.198 58.198 54.693 3.505 RESID 450 (F): CB 39.901 39.901 40.949 -1.048 RESID 450 (F): H 8.390 8.390 7.237 1.153 RESID 451 (G): N 104.118 104.118 109.156 -5.038 RESID 451 (G): CA 47.675 47.675 44.827 2.849 RESID 451 (G): H 8.643 8.643 8.346 0.297 RESID 452 (H): N 119.710 119.710 124.129 -4.419 RESID 452 (H): HA 4.725 4.725 4.767 -0.042 RESID 452 (H): CA 54.408 54.408 52.661 1.747 RESID 452 (H): CB 29.515 29.515 32.201 -2.686 RESID 452 (H): H 6.951 6.951 8.093 -1.142 RESID 453 (P): HA 4.291 4.291 4.449 -0.158 RESID 453 (P): CA 63.872 63.872 63.035 0.837 RESID 453 (P): CB 32.724 32.724 32.788 -0.064 RESID 454 (I): N 122.942 122.942 118.038 4.904 RESID 454 (I): HA 3.787 3.787 4.249 -0.462 RESID 454 (I): CA 61.010 61.010 60.277 0.733 RESID 454 (I): CB 40.204 40.204 42.849 -2.646 RESID 454 (I): H 8.189 8.189 8.054 0.135 RESID 455 (N): N 128.496 128.496 124.814 3.682 RESID 455 (N): HA 4.641 4.641 4.731 -0.090 RESID 455 (N): CA 52.832 52.832 53.742 -0.909 RESID 455 (N): CB 36.969 36.969 38.136 -1.167 RESID 455 (N): H 8.791 8.791 8.665 0.126 RESID 456 (E): N 120.059 120.059 122.332 -2.273 RESID 456 (E): HA 4.318 4.318 4.514 -0.196 RESID 456 (E): CA 55.588 55.588 55.108 0.480 RESID 456 (E): CB 33.826 33.826 34.340 -0.514 RESID 456 (E): H 8.177 8.177 8.038 0.139 RESID 457 (D): N 124.404 124.404 122.506 1.898 RESID 457 (D): HA 4.446 4.446 5.288 -0.842 RESID 457 (D): CA 55.594 55.594 53.334 2.260 RESID 457 (D): CB 41.033 41.033 41.688 -0.655 RESID 457 (D): H 8.923 8.923 8.408 0.515 RESID 458 (C): N 125.765 125.765 123.022 2.743 RESID 458 (C): HA 3.360 3.360 4.330 -0.970 RESID 458 (C): CA 61.284 61.284 59.942 1.342 RESID 458 (C): CB 31.125 31.125 29.069 2.056 RESID 458 (C): H 9.113 9.113 7.983 1.130 RESID 459 (R): N 130.790 130.790 123.341 7.449 RESID 459 (R): HA 3.875 3.875 4.156 -0.281 RESID 459 (R): CA 58.610 58.610 58.051 0.559 RESID 459 (R): CB 29.566 29.566 29.858 -0.292 RESID 459 (R): H 8.601 8.601 8.595 0.006 RESID 460 (F): N 119.175 119.175 118.554 0.621 RESID 460 (F): HA 4.560 4.560 4.444 0.116 RESID 460 (F): CA 58.367 58.367 58.688 -0.321 RESID 460 (F): CB 39.049 39.049 39.566 -0.517 RESID 460 (F): H 8.589 8.589 7.849 0.740 RESID 461 (G): N 107.317 107.317 106.296 1.021 RESID 461 (G): CA 47.253 47.253 45.278 1.975 RESID 461 (G): H 7.386 7.386 8.526 -1.140 RESID 462 (V): N 120.829 120.829 118.468 2.361 RESID 462 (V): HA 3.674 3.674 4.301 -0.627 RESID 462 (V): CA 64.142 64.142 62.826 1.316 RESID 462 (V): CB 32.275 32.275 31.770 0.505 RESID 462 (V): H 8.881 8.881 8.326 0.555 RESID 463 (N): N 114.923 114.923 117.703 -2.780 RESID 463 (N): HA 4.667 4.667 4.666 0.001 RESID 463 (N): CA 53.316 53.316 53.684 -0.368 RESID 463 (N): CB 39.355 39.355 38.761 0.594 RESID 463 (N): H 7.819 7.819 8.239 -0.420 RESID 464 (C): N 121.670 121.670 120.909 0.761 RESID 464 (C): HA 3.770 3.770 3.923 -0.153 RESID 464 (C): CA 61.725 61.725 60.113 1.612 RESID 464 (C): CB 30.891 30.891 26.619 4.272 RESID 464 (C): H 7.049 7.049 8.169 -1.120 RESID 465 (K): N 131.072 131.072 127.118 3.954 RESID 465 (K): HA 4.312 4.312 4.331 -0.019 RESID 465 (K): CA 55.230 55.230 55.782 -0.552 RESID 465 (K): CB 32.794 32.794 32.368 0.426 RESID 465 (K): H 8.836 8.836 8.235 0.601 RESID 466 (N): N 119.130 119.130 116.891 2.239 RESID 466 (N): HA 4.596 4.596 4.603 -0.007 RESID 466 (N): CA 52.210 52.210 52.078 0.132 RESID 466 (N): CB 38.827 38.827 40.212 -1.385 RESID 466 (N): H 7.660 7.660 7.833 -0.173 RESID 467 (I): N 125.111 125.111 118.752 6.359 RESID 467 (I): HA 3.539 3.539 4.299 -0.760 RESID 467 (I): CA 64.493 64.493 60.635 3.858 RESID 467 (I): CB 38.068 38.068 38.363 -0.295 RESID 467 (I): H 8.475 8.475 7.615 0.860 RESID 468 (Y): N 118.920 118.920 115.716 3.204 RESID 468 (Y): HA 4.538 4.538 4.753 -0.215 RESID 468 (Y): CA 57.003 57.003 54.150 2.853 RESID 468 (Y): CB 37.716 37.716 37.239 0.477 RESID 468 (Y): H 7.462 7.462 7.087 0.375 RESID 469 (C): N 122.658 122.658 121.494 1.164 RESID 469 (C): HA 4.009 4.009 4.588 -0.579 RESID 469 (C): CA 62.039 62.039 58.147 3.892 RESID 469 (C): CB 31.455 31.455 28.432 3.023 RESID 469 (C): H 7.305 7.305 8.266 -0.961 RESID 470 (L): N 130.238 130.238 126.576 3.662 RESID 470 (L): HA 4.353 4.353 4.464 -0.111 RESID 470 (L): CA 55.947 55.947 54.190 1.757 RESID 470 (L): CB 42.125 42.125 41.471 0.654 RESID 470 (L): H 9.002 9.002 8.388 0.614 RESID 471 (F): N 120.946 120.946 118.881 2.065 RESID 471 (F): HA 4.576 4.576 4.642 -0.066 RESID 471 (F): CA 59.242 59.242 55.100 4.141 RESID 471 (F): CB 39.865 39.865 40.748 -0.883 RESID 471 (F): H 8.519 8.519 7.073 1.446 RESID 472 (R): N 116.975 116.975 120.106 -3.131 RESID 472 (R): HA 4.331 4.331 4.390 -0.059 RESID 472 (R): CA 56.933 56.933 54.038 2.895 RESID 472 (R): CB 31.822 31.822 31.246 0.576 RESID 472 (R): H 8.417 8.417 8.896 -0.479 RESID 473 (H): N 118.809 118.809 123.908 -5.099 RESID 473 (H): HA 4.991 4.991 4.825 0.166 RESID 473 (H): CA 55.311 55.311 53.815 1.496 RESID 473 (H): CB 30.613 30.613 30.209 0.404 RESID 473 (H): H 8.499 8.499 8.446 0.053 RESID 474 (P): HA 4.742 4.742 4.582 0.160 RESID 474 (P): CA 61.250 61.250 61.883 -0.633 RESID 474 (P): CB 30.743 30.743 31.172 -0.429 RESID 475 (P): HA 4.279 4.279 4.397 -0.118 RESID 475 (P): CA 63.941 63.941 63.395 0.546 RESID 475 (P): CB 32.122 32.122 31.404 0.718 RESID 476 (G): N 106.525 106.525 112.231 -5.706 RESID 476 (G): CA 45.142 45.142 44.830 0.312 RESID 476 (G): H 8.359 8.359 8.805 -0.446 RESID 477 (R): N 121.516 121.516 119.409 2.107 RESID 477 (R): HA 4.223 4.223 4.478 -0.255 RESID 477 (R): CA 57.021 57.021 55.518 1.503 RESID 477 (R): CB 31.388 31.388 31.681 -0.293 RESID 477 (R): H 7.255 7.255 7.758 -0.503 RESID 478 (V): N 128.411 128.411 117.398 11.013 RESID 478 (V): HA 4.054 4.054 4.295 -0.241 RESID 478 (V): CA 61.925 61.925 61.370 0.555 RESID 478 (V): CB 33.788 33.788 33.511 0.277 RESID 478 (V): H 8.569 8.569 8.426 0.143 RESID 479 (L): N 127.195 127.195 122.269 4.926 RESID 479 (L): HA 4.462 4.462 4.774 -0.312 RESID 479 (L): CA 52.474 52.474 52.703 -0.229 RESID 479 (L): CB 42.068 42.068 43.894 -1.826 RESID 479 (L): H 8.338 8.338 8.123 0.215 RESID 480 (P): HA 4.251 4.251 4.502 -0.251 RESID 480 (P): CA 63.072 63.072 63.071 0.001 RESID 480 (P): CB 32.313 32.313 32.675 -0.362 RESID 481 (E): N 120.828 120.828 119.659 1.169 RESID 481 (E): HA 4.089 4.089 4.924 -0.835 RESID 481 (E): CA 56.521 56.521 55.332 1.189 RESID 481 (E): CB 31.032 31.032 32.582 -1.550 RESID 481 (E): H 8.328 8.328 8.420 -0.092 RESID 482 (K): N 123.778 123.778 122.545 1.233 RESID 482 (K): HA 4.166 4.166 4.682 -0.516 RESID 482 (K): CA 56.581 56.581 56.347 0.234 RESID 482 (K): CB 33.279 33.279 33.811 -0.532 RESID 482 (K): H 8.332 8.332 8.501 -0.169 N HA C CA CB H RESID 406 (L): -2.169 -0.369 ----- 1.321 -2.164 0.202 RESID 407 (G): 1.045 ----- ----- 1.485 ----- 0.262 RESID 408 (S): -3.339 -0.278 ----- 0.855 0.150 -0.266 RESID 409 (E): 1.154 -0.099 ----- -0.209 1.594 0.300 RESID 410 (K): -1.700 -0.096 ----- -0.162 0.887 -0.402 RESID 411 (S): -0.377 -0.224 ----- -0.568 0.437 0.489 RESID 412 (L): 0.235 -0.628 ----- 1.901 2.592 -0.090 RESID 413 (E): 2.056 -0.708 ----- 2.407 -2.114 0.410 RESID 414 (Q): 5.193 -0.971 ----- 0.963 -1.526 0.048 RESID 415 (C): 5.195 -0.724 ----- 1.135 1.647 0.936 RESID 416 (K): 3.349 -0.806 ----- 1.374 0.445 0.002 RESID 417 (F): -0.428 -0.003 ----- 1.345 -0.628 0.807 RESID 418 (G): -1.029 ----- ----- 1.250 ----- -0.726 RESID 419 (T): -0.620 -0.353 ----- 1.168 -0.026 0.146 RESID 420 (H): -4.055 -0.232 ----- 0.265 0.534 0.330 RESID 421 (C): 1.977 -0.865 ----- 2.043 3.537 -0.995 RESID 422 (T): -2.457 -0.127 ----- 0.434 1.414 -0.057 RESID 423 (N): 1.457 -0.215 ----- -0.536 -2.338 -0.042 RESID 424 (K): 4.169 -0.278 ----- 0.870 -0.660 0.572 RESID 425 (R): 0.343 -0.131 ----- 0.074 0.751 0.105 RESID 426 (C): 2.141 -0.331 ----- 1.916 2.053 -1.010 RESID 427 (K): 1.338 0.141 ----- 1.916 1.375 0.825 RESID 428 (Y): 6.684 -0.106 ----- 2.911 -0.661 1.130 RESID 429 (R): -1.495 -0.012 ----- 3.938 1.254 -0.526 RESID 430 (H): -2.179 -0.356 ----- 1.981 -2.410 -0.651 RESID 431 (A): -1.246 -0.293 ----- -0.308 -0.922 -0.668 RESID 432 (R): -1.507 -0.288 ----- -0.668 0.575 -0.307 RESID 433 (S): -1.251 -0.077 ----- -0.781 -0.618 -0.303 RESID 434 (H): 3.383 -0.230 ----- 1.857 0.923 -0.236 RESID 435 (I): 0.297 -0.348 ----- 2.138 1.309 -0.123 RESID 436 (M): 0.760 -0.638 ----- -1.286 -1.936 -0.040 RESID 437 (C): 8.571 -1.713 ----- 3.308 1.800 0.852 RESID 438 (R): 4.703 -0.296 ----- 0.624 0.188 -0.564 RESID 439 (E): -0.297 -0.062 ----- 1.331 0.756 0.267 RESID 440 (G): -1.251 ----- ----- 1.574 ----- -0.666 RESID 441 (A): 1.344 -0.130 ----- 0.670 0.788 0.517 RESID 442 (N): -2.047 -0.122 ----- 0.024 0.256 0.282 RESID 443 (C): 2.386 -0.134 ----- 0.571 3.365 -0.204 RESID 444 (T): 4.102 0.055 ----- -0.559 0.383 0.679 RESID 445 (R): 2.943 -0.168 ----- 1.034 -2.496 0.409 RESID 446 (I): 9.640 -0.604 ----- 1.345 -0.224 0.428 RESID 447 (D): -3.155 -0.128 ----- -1.005 -0.727 0.217 RESID 448 (C): 1.228 -0.561 ----- 3.250 4.409 -0.935 RESID 449 (L): 0.234 -0.101 ----- 1.122 1.796 -0.088 RESID 450 (F): 1.051 -0.404 ----- 3.505 -1.048 1.153 RESID 451 (G): -5.038 ----- ----- 2.849 ----- 0.297 RESID 452 (H): -4.419 -0.042 ----- 1.747 -2.686 -1.142 RESID 453 (P): ----- -0.158 ----- 0.837 -0.064 ----- RESID 454 (I): 4.904 -0.462 ----- 0.733 -2.646 0.135 RESID 455 (N): 3.682 -0.090 ----- -0.909 -1.167 0.126 RESID 456 (E): -2.273 -0.196 ----- 0.480 -0.514 0.139 RESID 457 (D): 1.898 -0.842 ----- 2.260 -0.655 0.515 RESID 458 (C): 2.743 -0.970 ----- 1.342 2.056 1.130 RESID 459 (R): 7.449 -0.281 ----- 0.559 -0.292 0.006 RESID 460 (F): 0.621 0.116 ----- -0.321 -0.517 0.740 RESID 461 (G): 1.021 ----- ----- 1.975 ----- -1.140 RESID 462 (V): 2.361 -0.627 ----- 1.316 0.505 0.555 RESID 463 (N): -2.780 0.001 ----- -0.368 0.594 -0.420 RESID 464 (C): 0.761 -0.153 ----- 1.612 4.272 -1.120 RESID 465 (K): 3.954 -0.019 ----- -0.552 0.426 0.601 RESID 466 (N): 2.239 -0.007 ----- 0.132 -1.385 -0.173 RESID 467 (I): 6.359 -0.760 ----- 3.858 -0.295 0.860 RESID 468 (Y): 3.204 -0.215 ----- 2.853 0.477 0.375 RESID 469 (C): 1.164 -0.579 ----- 3.892 3.023 -0.961 RESID 470 (L): 3.662 -0.111 ----- 1.757 0.654 0.614 RESID 471 (F): 2.065 -0.066 ----- 4.141 -0.883 1.446 RESID 472 (R): -3.131 -0.059 ----- 2.895 0.576 -0.479 RESID 473 (H): -5.099 0.166 ----- 1.496 0.404 0.053 RESID 474 (P): ----- 0.160 ----- -0.633 -0.429 ----- RESID 475 (P): ----- -0.118 ----- 0.546 0.718 ----- RESID 476 (G): -5.706 ----- ----- 0.312 ----- -0.446 RESID 477 (R): 2.107 -0.255 ----- 1.503 -0.293 -0.503 RESID 478 (V): 11.013 -0.241 ----- 0.555 0.277 0.143 RESID 479 (L): 4.926 -0.312 ----- -0.229 -1.826 0.215 RESID 480 (P): ----- -0.251 ----- 0.001 -0.362 ----- RESID 481 (E): 1.169 -0.835 ----- 1.189 -1.550 -0.092 RESID 482 (K): 1.233 -0.516 ----- 0.234 -0.532 -0.169 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 73 Average Difference: -1.184 +/- 3.401 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 84 Average Difference: 0.247 +/- 0.346 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: 1.691 ppm Count: 78 Average Difference: -1.105 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 72 Average Difference: -0.188 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 73 Average Difference: -0.052 +/- 0.596 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.518 -0.162 RESID 405 (P): CA 63.329 63.329 62.680 0.649 RESID 405 (P): CB 32.603 32.603 32.692 -0.089 RESID 406 (L): N 122.497 122.497 121.824 0.673 RESID 406 (L): HA 4.231 4.231 4.547 -0.316 RESID 406 (L): CA 55.838 55.838 55.356 0.482 RESID 406 (L): CB 42.529 42.529 41.925 0.604 RESID 406 (L): H 8.571 8.571 8.527 0.044 RESID 407 (G): N 110.132 110.132 111.512 -1.380 RESID 407 (G): CA 45.746 45.746 44.911 0.835 RESID 407 (G): H 8.504 8.504 8.188 0.316 RESID 408 (S): N 114.820 114.820 119.386 -4.566 RESID 408 (S): HA 4.321 4.321 4.675 -0.354 RESID 408 (S): CA 58.629 58.629 58.038 0.591 RESID 408 (S): CB 64.171 64.171 63.436 0.735 RESID 408 (S): H 8.087 8.087 8.511 -0.424 RESID 409 (E): N 122.539 122.539 125.185 -2.646 RESID 409 (E): HA 4.137 4.137 4.598 -0.461 RESID 409 (E): CA 57.076 57.076 55.940 1.136 RESID 409 (E): CB 30.420 30.420 30.384 0.036 RESID 409 (E): H 8.483 8.483 8.282 0.201 RESID 410 (K): N 120.141 120.141 120.033 0.108 RESID 410 (K): HA 4.332 4.332 4.545 -0.213 RESID 410 (K): CA 56.279 56.279 56.191 0.089 RESID 410 (K): CB 33.875 33.875 32.330 1.545 RESID 410 (K): H 7.997 7.997 8.477 -0.480 RESID 411 (S): N 114.672 114.672 115.694 -1.022 RESID 411 (S): HA 4.542 4.542 4.739 -0.197 RESID 411 (S): CA 56.092 56.092 56.559 -0.467 RESID 411 (S): CB 65.009 65.009 64.525 0.485 RESID 411 (S): H 8.214 8.214 7.757 0.457 RESID 412 (L): N 122.535 122.535 121.971 0.564 RESID 412 (L): HA 3.938 3.938 4.461 -0.523 RESID 412 (L): CA 55.495 55.495 54.034 1.461 RESID 412 (L): CB 42.864 42.864 41.791 1.073 RESID 412 (L): H 8.487 8.487 8.587 -0.100 RESID 413 (E): N 121.582 121.582 119.649 1.933 RESID 413 (E): HA 3.804 3.804 4.204 -0.400 RESID 413 (E): CA 57.749 57.749 55.774 1.975 RESID 413 (E): CB 29.807 29.807 30.873 -1.066 RESID 413 (E): H 8.483 8.483 8.154 0.329 RESID 414 (Q): N 124.052 124.052 119.188 4.864 RESID 414 (Q): HA 3.768 3.768 4.647 -0.879 RESID 414 (Q): CA 55.415 55.415 54.583 0.832 RESID 414 (Q): CB 29.918 29.918 31.418 -1.500 RESID 414 (Q): H 8.475 8.475 8.274 0.201 RESID 415 (C): N 129.067 129.067 124.712 4.355 RESID 415 (C): HA 3.668 3.668 4.675 -1.007 RESID 415 (C): CA 61.173 61.173 60.420 0.753 RESID 415 (C): CB 30.342 30.342 28.659 1.683 RESID 415 (C): H 9.290 9.290 8.554 0.736 RESID 416 (K): N 129.282 129.282 122.389 6.893 RESID 416 (K): HA 3.814 3.814 4.907 -1.093 RESID 416 (K): CA 58.772 58.772 56.737 2.034 RESID 416 (K): CB 32.186 32.186 32.429 -0.243 RESID 416 (K): H 8.623 8.623 9.111 -0.488 RESID 417 (F): N 119.338 119.338 119.052 0.286 RESID 417 (F): HA 4.613 4.613 4.730 -0.117 RESID 417 (F): CA 58.971 58.971 58.617 0.354 RESID 417 (F): CB 39.352 39.352 40.742 -1.390 RESID 417 (F): H 8.603 8.603 7.893 0.710 RESID 418 (G): N 107.206 107.206 108.207 -1.001 RESID 418 (G): CA 47.937 47.937 46.486 1.451 RESID 418 (G): H 7.472 7.472 8.583 -1.111 RESID 419 (T): N 117.234 117.234 117.596 -0.362 RESID 419 (T): HA 4.002 4.002 4.347 -0.345 RESID 419 (T): CA 63.842 63.842 63.001 0.841 RESID 419 (T): CB 68.778 68.778 68.950 -0.172 RESID 419 (T): H 8.740 8.740 8.652 0.088 RESID 420 (H): N 118.028 118.028 121.494 -3.466 RESID 420 (H): HA 4.581 4.581 4.876 -0.295 RESID 420 (H): CA 55.612 55.612 55.559 0.053 RESID 420 (H): CB 29.751 29.751 30.041 -0.290 RESID 420 (H): H 8.059 8.059 7.707 0.352 RESID 421 (C): N 122.824 122.824 120.481 2.343 RESID 421 (C): HA 3.849 3.849 4.343 -0.494 RESID 421 (C): CA 61.733 61.733 59.823 1.910 RESID 421 (C): CB 30.570 30.570 26.715 3.855 RESID 421 (C): H 7.288 7.288 8.359 -1.071 RESID 422 (T): N 119.018 119.018 121.626 -2.608 RESID 422 (T): HA 4.348 4.348 4.369 -0.021 RESID 422 (T): CA 61.292 61.292 61.170 0.122 RESID 422 (T): CB 69.612 69.612 68.229 1.383 RESID 422 (T): H 8.435 8.435 8.201 0.234 RESID 423 (N): N 121.923 121.923 120.192 1.731 RESID 423 (N): HA 4.690 4.690 4.785 -0.095 RESID 423 (N): CA 52.203 52.203 52.577 -0.374 RESID 423 (N): CB 38.747 38.747 40.663 -1.916 RESID 423 (N): H 7.924 7.924 7.805 0.119 RESID 424 (K): N 127.775 127.775 123.377 4.398 RESID 424 (K): HA 3.922 3.922 4.035 -0.113 RESID 424 (K): CA 58.647 58.647 57.862 0.785 RESID 424 (K): CB 32.289 32.289 32.957 -0.668 RESID 424 (K): H 9.094 9.094 8.670 0.424 RESID 425 (R): N 116.206 116.206 117.270 -1.064 RESID 425 (R): HA 4.270 4.270 4.436 -0.166 RESID 425 (R): CA 54.832 54.832 54.982 -0.150 RESID 425 (R): CB 29.549 29.549 29.712 -0.163 RESID 425 (R): H 7.825 7.825 7.798 0.027 RESID 426 (C): N 123.387 123.387 121.614 1.773 RESID 426 (C): HA 3.867 3.867 4.204 -0.337 RESID 426 (C): CA 62.205 62.205 59.957 2.248 RESID 426 (C): CB 30.940 30.940 28.395 2.545 RESID 426 (C): H 7.273 7.273 8.211 -0.938 RESID 427 (K): N 128.443 128.443 123.979 4.464 RESID 427 (K): HA 4.299 4.299 4.500 -0.201 RESID 427 (K): CA 57.047 57.047 57.804 -0.757 RESID 427 (K): CB 33.275 33.275 32.470 0.805 RESID 427 (K): H 8.525 8.525 8.018 0.507 RESID 428 (Y): N 123.059 123.059 117.104 5.955 RESID 428 (Y): HA 4.569 4.569 4.543 0.026 RESID 428 (Y): CA 58.470 58.470 55.540 2.930 RESID 428 (Y): CB 39.830 39.830 39.267 0.563 RESID 428 (Y): H 8.066 8.066 6.883 1.183 RESID 429 (R): N 116.840 116.840 116.549 0.291 RESID 429 (R): HA 4.429 4.429 4.591 -0.162 RESID 429 (R): CA 58.979 58.979 54.789 4.190 RESID 429 (R): CB 33.073 33.073 32.219 0.854 RESID 429 (R): H 8.275 8.275 8.428 -0.153 RESID 430 (H): N 117.522 117.522 117.543 -0.021 RESID 430 (H): HA 4.553 4.553 4.892 -0.339 RESID 430 (H): CA 56.912 56.912 55.272 1.640 RESID 430 (H): CB 30.715 30.715 34.202 -3.487 RESID 430 (H): H 8.154 8.154 8.862 -0.708 RESID 431 (A): N 126.087 126.087 124.787 1.300 RESID 431 (A): HA 4.106 4.106 4.545 -0.439 RESID 431 (A): CA 51.833 51.833 51.744 0.089 RESID 431 (A): CB 18.291 18.291 19.735 -1.444 RESID 431 (A): H 8.061 8.061 8.710 -0.649 RESID 432 (R): N 121.538 121.538 122.927 -1.389 RESID 432 (R): HA 4.280 4.280 4.637 -0.357 RESID 432 (R): CA 55.492 55.492 56.178 -0.686 RESID 432 (R): CB 31.353 31.353 30.485 0.868 RESID 432 (R): H 8.630 8.630 9.008 -0.378 RESID 433 (S): N 112.439 112.439 114.209 -1.770 RESID 433 (S): HA 4.463 4.463 4.517 -0.054 RESID 433 (S): CA 56.566 56.566 57.431 -0.865 RESID 433 (S): CB 64.803 64.803 64.695 0.108 RESID 433 (S): H 7.450 7.450 7.847 -0.397 RESID 434 (H): N 121.494 121.494 118.062 3.432 RESID 434 (H): HA 4.279 4.279 4.342 -0.063 RESID 434 (H): CA 56.955 56.955 55.145 1.810 RESID 434 (H): CB 29.834 29.834 28.887 0.947 RESID 434 (H): H 8.132 8.132 8.335 -0.203 RESID 435 (I): N 123.851 123.851 123.494 0.357 RESID 435 (I): HA 3.506 3.506 3.865 -0.359 RESID 435 (I): CA 61.345 61.345 59.221 2.124 RESID 435 (I): CB 37.765 37.765 36.371 1.393 RESID 435 (I): H 7.858 7.858 7.954 -0.096 RESID 436 (M): N 125.294 125.294 124.476 0.818 RESID 436 (M): HA 4.050 4.050 4.628 -0.578 RESID 436 (M): CA 54.733 54.733 56.178 -1.445 RESID 436 (M): CB 31.934 31.934 33.755 -1.821 RESID 436 (M): H 8.317 8.317 8.328 -0.011 RESID 437 (C): N 127.958 127.958 119.580 8.378 RESID 437 (C): HA 3.389 3.389 5.070 -1.681 RESID 437 (C): CA 61.544 61.544 58.441 3.103 RESID 437 (C): CB 31.325 31.325 29.231 2.094 RESID 437 (C): H 9.255 9.255 8.395 0.860 RESID 438 (R): N 131.582 131.582 126.771 4.811 RESID 438 (R): HA 3.887 3.887 4.135 -0.248 RESID 438 (R): CA 59.466 59.466 58.898 0.568 RESID 438 (R): CB 30.251 30.251 30.082 0.169 RESID 438 (R): H 8.645 8.645 9.146 -0.501 RESID 439 (E): N 117.530 117.530 118.387 -0.857 RESID 439 (E): HA 4.284 4.284 4.316 -0.032 RESID 439 (E): CA 57.440 57.440 55.797 1.643 RESID 439 (E): CB 30.295 30.295 29.559 0.736 RESID 439 (E): H 8.302 8.302 8.218 0.084 RESID 440 (G): N 107.589 107.589 108.811 -1.222 RESID 440 (G): CA 47.353 47.353 45.806 1.547 RESID 440 (G): H 7.518 7.518 8.152 -0.634 RESID 441 (A): N 126.673 126.673 125.732 0.941 RESID 441 (A): HA 4.180 4.180 4.233 -0.053 RESID 441 (A): CA 53.717 53.717 53.107 0.610 RESID 441 (A): CB 19.127 19.127 18.611 0.516 RESID 441 (A): H 9.114 9.114 8.582 0.532 RESID 442 (N): N 113.951 113.951 115.686 -1.735 RESID 442 (N): HA 4.655 4.655 4.803 -0.148 RESID 442 (N): CA 52.940 52.940 53.103 -0.163 RESID 442 (N): CB 39.264 39.264 39.075 0.189 RESID 442 (N): H 8.072 8.072 7.729 0.343 RESID 443 (C): N 122.245 122.245 119.483 2.762 RESID 443 (C): HA 4.070 4.070 4.211 -0.141 RESID 443 (C): CA 60.661 60.661 60.428 0.233 RESID 443 (C): CB 31.037 31.037 28.030 3.007 RESID 443 (C): H 7.237 7.237 7.272 -0.035 RESID 444 (T): N 120.684 120.684 116.506 4.178 RESID 444 (T): HA 4.411 4.411 4.368 0.043 RESID 444 (T): CA 61.110 61.110 61.614 -0.504 RESID 444 (T): CB 68.937 68.937 68.641 0.296 RESID 444 (T): H 9.033 9.033 8.324 0.709 RESID 445 (R): N 123.977 123.977 121.286 2.691 RESID 445 (R): HA 4.329 4.329 4.489 -0.160 RESID 445 (R): CA 56.416 56.416 55.235 1.181 RESID 445 (R): CB 30.604 30.604 32.777 -2.173 RESID 445 (R): H 7.927 7.927 7.533 0.394 RESID 446 (I): N 132.203 132.203 123.047 9.156 RESID 446 (I): HA 3.609 3.609 4.284 -0.675 RESID 446 (I): CA 63.023 63.023 61.523 1.500 RESID 446 (I): CB 38.463 38.463 38.756 -0.293 RESID 446 (I): H 9.010 9.010 8.639 0.371 RESID 447 (D): N 116.309 116.309 118.935 -2.626 RESID 447 (D): HA 4.555 4.555 4.792 -0.237 RESID 447 (D): CA 52.727 52.727 53.813 -1.086 RESID 447 (D): CB 40.177 40.177 39.897 0.280 RESID 447 (D): H 8.191 8.191 8.151 0.040 RESID 448 (C): N 121.173 121.173 119.580 1.593 RESID 448 (C): HA 3.913 3.913 4.522 -0.609 RESID 448 (C): CA 62.082 62.082 58.828 3.254 RESID 448 (C): CB 31.510 31.510 27.576 3.934 RESID 448 (C): H 7.113 7.113 7.874 -0.761 RESID 449 (L): N 128.150 128.150 127.416 0.734 RESID 449 (L): HA 4.657 4.657 4.773 -0.116 RESID 449 (L): CA 55.144 55.144 53.832 1.312 RESID 449 (L): CB 43.004 43.004 41.408 1.596 RESID 449 (L): H 8.451 8.451 8.485 -0.034 RESID 450 (F): N 120.646 120.646 120.010 0.636 RESID 450 (F): HA 4.527 4.527 4.828 -0.301 RESID 450 (F): CA 58.198 58.198 54.625 3.573 RESID 450 (F): CB 39.901 39.901 40.680 -0.779 RESID 450 (F): H 8.390 8.390 7.215 1.175 RESID 451 (G): N 104.118 104.118 109.015 -4.897 RESID 451 (G): CA 47.675 47.675 44.919 2.756 RESID 451 (G): H 8.643 8.643 8.239 0.404 RESID 452 (H): N 119.710 119.710 125.336 -5.626 RESID 452 (H): HA 4.725 4.725 4.774 -0.049 RESID 452 (H): CA 54.408 54.408 52.559 1.849 RESID 452 (H): CB 29.515 29.515 31.239 -1.724 RESID 452 (H): H 6.951 6.951 7.986 -1.035 RESID 453 (P): HA 4.291 4.291 4.376 -0.085 RESID 453 (P): CA 63.872 63.872 62.946 0.926 RESID 453 (P): CB 32.724 32.724 32.654 0.070 RESID 454 (I): N 122.942 122.942 117.697 5.245 RESID 454 (I): HA 3.787 3.787 4.209 -0.422 RESID 454 (I): CA 61.010 61.010 60.359 0.651 RESID 454 (I): CB 40.204 40.204 42.745 -2.541 RESID 454 (I): H 8.189 8.189 7.927 0.262 RESID 455 (N): N 128.496 128.496 123.583 4.913 RESID 455 (N): HA 4.641 4.641 4.717 -0.076 RESID 455 (N): CA 52.832 52.832 53.596 -0.764 RESID 455 (N): CB 36.969 36.969 37.481 -0.512 RESID 455 (N): H 8.791 8.791 8.567 0.224 RESID 456 (E): N 120.059 120.059 121.845 -1.786 RESID 456 (E): HA 4.318 4.318 4.494 -0.176 RESID 456 (E): CA 55.588 55.588 55.025 0.563 RESID 456 (E): CB 33.826 33.826 33.924 -0.098 RESID 456 (E): H 8.177 8.177 7.928 0.249 RESID 457 (D): N 124.404 124.404 122.989 1.415 RESID 457 (D): HA 4.446 4.446 5.041 -0.595 RESID 457 (D): CA 55.594 55.594 52.606 2.987 RESID 457 (D): CB 41.033 41.033 41.481 -0.448 RESID 457 (D): H 8.923 8.923 8.386 0.537 RESID 458 (C): N 125.765 125.765 124.698 1.067 RESID 458 (C): HA 3.360 3.360 4.195 -0.835 RESID 458 (C): CA 61.284 61.284 60.127 1.157 RESID 458 (C): CB 31.125 31.125 28.912 2.213 RESID 458 (C): H 9.113 9.113 8.204 0.909 RESID 459 (R): N 130.790 130.790 123.371 7.419 RESID 459 (R): HA 3.875 3.875 4.203 -0.328 RESID 459 (R): CA 58.610 58.610 57.952 0.658 RESID 459 (R): CB 29.566 29.566 29.878 -0.312 RESID 459 (R): H 8.601 8.601 8.689 -0.088 RESID 460 (F): N 119.175 119.175 118.846 0.329 RESID 460 (F): HA 4.560 4.560 4.400 0.160 RESID 460 (F): CA 58.367 58.367 59.164 -0.797 RESID 460 (F): CB 39.049 39.049 40.132 -1.083 RESID 460 (F): H 8.589 8.589 7.820 0.769 RESID 461 (G): N 107.317 107.317 106.156 1.161 RESID 461 (G): CA 47.253 47.253 45.316 1.937 RESID 461 (G): H 7.386 7.386 8.535 -1.149 RESID 462 (V): N 120.829 120.829 118.375 2.454 RESID 462 (V): HA 3.674 3.674 4.331 -0.657 RESID 462 (V): CA 64.142 64.142 62.254 1.888 RESID 462 (V): CB 32.275 32.275 31.504 0.771 RESID 462 (V): H 8.881 8.881 8.380 0.501 RESID 463 (N): N 114.923 114.923 118.319 -3.396 RESID 463 (N): HA 4.667 4.667 4.751 -0.084 RESID 463 (N): CA 53.316 53.316 53.663 -0.347 RESID 463 (N): CB 39.355 39.355 38.983 0.372 RESID 463 (N): H 7.819 7.819 8.333 -0.514 RESID 464 (C): N 121.670 121.670 121.174 0.496 RESID 464 (C): HA 3.770 3.770 3.780 -0.010 RESID 464 (C): CA 61.725 61.725 60.011 1.714 RESID 464 (C): CB 30.891 30.891 26.640 4.251 RESID 464 (C): H 7.049 7.049 8.174 -1.125 RESID 465 (K): N 131.072 131.072 126.580 4.492 RESID 465 (K): HA 4.312 4.312 4.328 -0.016 RESID 465 (K): CA 55.230 55.230 56.023 -0.793 RESID 465 (K): CB 32.794 32.794 32.308 0.486 RESID 465 (K): H 8.836 8.836 8.234 0.602 RESID 466 (N): N 119.130 119.130 117.479 1.651 RESID 466 (N): HA 4.596 4.596 4.530 0.066 RESID 466 (N): CA 52.210 52.210 51.798 0.412 RESID 466 (N): CB 38.827 38.827 39.691 -0.864 RESID 466 (N): H 7.660 7.660 7.572 0.088 RESID 467 (I): N 125.111 125.111 118.408 6.703 RESID 467 (I): HA 3.539 3.539 4.272 -0.733 RESID 467 (I): CA 64.493 64.493 60.458 4.035 RESID 467 (I): CB 38.068 38.068 37.461 0.607 RESID 467 (I): H 8.475 8.475 7.837 0.638 RESID 468 (Y): N 118.920 118.920 115.320 3.600 RESID 468 (Y): HA 4.538 4.538 4.736 -0.198 RESID 468 (Y): CA 57.003 57.003 54.159 2.844 RESID 468 (Y): CB 37.716 37.716 37.298 0.418 RESID 468 (Y): H 7.462 7.462 6.981 0.481 RESID 469 (C): N 122.658 122.658 121.128 1.530 RESID 469 (C): HA 4.009 4.009 4.540 -0.531 RESID 469 (C): CA 62.039 62.039 58.099 3.940 RESID 469 (C): CB 31.455 31.455 28.240 3.215 RESID 469 (C): H 7.305 7.305 8.211 -0.906 RESID 470 (L): N 130.238 130.238 127.123 3.115 RESID 470 (L): HA 4.353 4.353 4.427 -0.074 RESID 470 (L): CA 55.947 55.947 54.230 1.718 RESID 470 (L): CB 42.125 42.125 41.280 0.845 RESID 470 (L): H 9.002 9.002 8.202 0.800 RESID 471 (F): N 120.946 120.946 117.894 3.052 RESID 471 (F): HA 4.576 4.576 4.524 0.052 RESID 471 (F): CA 59.242 59.242 55.560 3.682 RESID 471 (F): CB 39.865 39.865 40.678 -0.813 RESID 471 (F): H 8.519 8.519 7.023 1.496 RESID 472 (R): N 116.975 116.975 120.181 -3.206 RESID 472 (R): HA 4.331 4.331 4.342 -0.011 RESID 472 (R): CA 56.933 56.933 54.501 2.432 RESID 472 (R): CB 31.822 31.822 31.472 0.350 RESID 472 (R): H 8.417 8.417 8.829 -0.412 RESID 473 (H): N 118.809 118.809 122.096 -3.287 RESID 473 (H): HA 4.991 4.991 4.859 0.132 RESID 473 (H): CA 55.311 55.311 53.704 1.607 RESID 473 (H): CB 30.613 30.613 30.816 -0.203 RESID 473 (H): H 8.499 8.499 8.411 0.088 RESID 474 (P): HA 4.742 4.742 4.576 0.166 RESID 474 (P): CA 61.250 61.250 62.061 -0.811 RESID 474 (P): CB 30.743 30.743 31.186 -0.443 RESID 475 (P): HA 4.279 4.279 4.389 -0.110 RESID 475 (P): CA 63.941 63.941 63.428 0.513 RESID 475 (P): CB 32.122 32.122 31.511 0.611 RESID 476 (G): N 106.525 106.525 111.743 -5.218 RESID 476 (G): CA 45.142 45.142 44.816 0.326 RESID 476 (G): H 8.359 8.359 8.804 -0.445 RESID 477 (R): N 121.516 121.516 119.163 2.353 RESID 477 (R): HA 4.223 4.223 4.464 -0.241 RESID 477 (R): CA 57.021 57.021 55.591 1.430 RESID 477 (R): CB 31.388 31.388 31.584 -0.196 RESID 477 (R): H 7.255 7.255 7.751 -0.496 RESID 478 (V): N 128.411 128.411 117.115 11.296 RESID 478 (V): HA 4.054 4.054 4.257 -0.203 RESID 478 (V): CA 61.925 61.925 61.912 0.013 RESID 478 (V): CB 33.788 33.788 33.749 0.039 RESID 478 (V): H 8.569 8.569 8.321 0.248 RESID 479 (L): N 127.195 127.195 122.153 5.042 RESID 479 (L): HA 4.462 4.462 4.747 -0.285 RESID 479 (L): CA 52.474 52.474 52.546 -0.072 RESID 479 (L): CB 42.068 42.068 43.931 -1.863 RESID 479 (L): H 8.338 8.338 8.074 0.264 RESID 480 (P): HA 4.251 4.251 4.492 -0.241 RESID 480 (P): CA 63.072 63.072 62.788 0.284 RESID 480 (P): CB 32.313 32.313 32.176 0.137 RESID 481 (E): N 120.828 120.828 122.036 -1.208 RESID 481 (E): HA 4.089 4.089 4.442 -0.353 RESID 481 (E): CA 56.521 56.521 56.426 0.095 RESID 481 (E): CB 31.032 31.032 30.702 0.330 RESID 481 (E): H 8.328 8.328 8.440 -0.112 RESID 482 (K): N 123.778 123.778 125.636 -1.858 RESID 482 (K): HA 4.166 4.166 4.571 -0.405 RESID 482 (K): CA 56.581 56.581 56.639 -0.058 RESID 482 (K): CB 33.279 33.279 32.452 0.827 RESID 482 (K): H 8.332 8.332 8.596 -0.264 N HA C CA CB H RESID 406 (L): 0.673 -0.316 ----- 0.482 0.604 0.044 RESID 407 (G): -1.380 ----- ----- 0.835 ----- 0.316 RESID 408 (S): -4.566 -0.354 ----- 0.591 0.735 -0.424 RESID 409 (E): -2.646 -0.461 ----- 1.136 0.036 0.201 RESID 410 (K): 0.108 -0.213 ----- 0.089 1.545 -0.480 RESID 411 (S): -1.022 -0.197 ----- -0.467 0.485 0.457 RESID 412 (L): 0.564 -0.523 ----- 1.461 1.073 -0.100 RESID 413 (E): 1.933 -0.400 ----- 1.975 -1.066 0.329 RESID 414 (Q): 4.864 -0.879 ----- 0.832 -1.500 0.201 RESID 415 (C): 4.355 -1.007 ----- 0.753 1.683 0.736 RESID 416 (K): 6.893 -1.093 ----- 2.034 -0.243 -0.488 RESID 417 (F): 0.286 -0.117 ----- 0.354 -1.390 0.710 RESID 418 (G): -1.001 ----- ----- 1.451 ----- -1.111 RESID 419 (T): -0.362 -0.345 ----- 0.841 -0.172 0.088 RESID 420 (H): -3.466 -0.295 ----- 0.053 -0.290 0.352 RESID 421 (C): 2.343 -0.494 ----- 1.910 3.855 -1.071 RESID 422 (T): -2.608 -0.021 ----- 0.122 1.383 0.234 RESID 423 (N): 1.731 -0.095 ----- -0.374 -1.916 0.119 RESID 424 (K): 4.398 -0.113 ----- 0.785 -0.668 0.424 RESID 425 (R): -1.064 -0.166 ----- -0.150 -0.163 0.027 RESID 426 (C): 1.773 -0.337 ----- 2.248 2.545 -0.938 RESID 427 (K): 4.464 -0.201 ----- -0.757 0.805 0.507 RESID 428 (Y): 5.955 0.026 ----- 2.930 0.563 1.183 RESID 429 (R): 0.291 -0.162 ----- 4.190 0.854 -0.153 RESID 430 (H): -0.021 -0.339 ----- 1.640 -3.487 -0.708 RESID 431 (A): 1.300 -0.439 ----- 0.089 -1.444 -0.649 RESID 432 (R): -1.389 -0.357 ----- -0.686 0.868 -0.378 RESID 433 (S): -1.770 -0.054 ----- -0.865 0.108 -0.397 RESID 434 (H): 3.432 -0.063 ----- 1.810 0.947 -0.203 RESID 435 (I): 0.357 -0.359 ----- 2.124 1.393 -0.096 RESID 436 (M): 0.818 -0.578 ----- -1.445 -1.821 -0.011 RESID 437 (C): 8.378 -1.681 ----- 3.103 2.094 0.860 RESID 438 (R): 4.811 -0.248 ----- 0.568 0.169 -0.501 RESID 439 (E): -0.857 -0.032 ----- 1.643 0.736 0.084 RESID 440 (G): -1.222 ----- ----- 1.547 ----- -0.634 RESID 441 (A): 0.941 -0.053 ----- 0.610 0.516 0.532 RESID 442 (N): -1.735 -0.148 ----- -0.163 0.189 0.343 RESID 443 (C): 2.762 -0.141 ----- 0.233 3.007 -0.035 RESID 444 (T): 4.178 0.043 ----- -0.504 0.296 0.709 RESID 445 (R): 2.691 -0.160 ----- 1.181 -2.173 0.394 RESID 446 (I): 9.156 -0.675 ----- 1.500 -0.293 0.371 RESID 447 (D): -2.626 -0.237 ----- -1.086 0.280 0.040 RESID 448 (C): 1.593 -0.609 ----- 3.254 3.934 -0.761 RESID 449 (L): 0.734 -0.116 ----- 1.312 1.596 -0.034 RESID 450 (F): 0.636 -0.301 ----- 3.573 -0.779 1.175 RESID 451 (G): -4.897 ----- ----- 2.756 ----- 0.404 RESID 452 (H): -5.626 -0.049 ----- 1.849 -1.724 -1.035 RESID 453 (P): ----- -0.085 ----- 0.926 0.070 ----- RESID 454 (I): 5.245 -0.422 ----- 0.651 -2.541 0.262 RESID 455 (N): 4.913 -0.076 ----- -0.764 -0.512 0.224 RESID 456 (E): -1.786 -0.176 ----- 0.563 -0.098 0.249 RESID 457 (D): 1.415 -0.595 ----- 2.987 -0.448 0.537 RESID 458 (C): 1.067 -0.835 ----- 1.157 2.213 0.909 RESID 459 (R): 7.419 -0.328 ----- 0.658 -0.312 -0.088 RESID 460 (F): 0.329 0.160 ----- -0.797 -1.083 0.769 RESID 461 (G): 1.161 ----- ----- 1.937 ----- -1.149 RESID 462 (V): 2.454 -0.657 ----- 1.888 0.771 0.501 RESID 463 (N): -3.396 -0.084 ----- -0.347 0.372 -0.514 RESID 464 (C): 0.496 -0.010 ----- 1.714 4.251 -1.125 RESID 465 (K): 4.492 -0.016 ----- -0.793 0.486 0.602 RESID 466 (N): 1.651 0.066 ----- 0.412 -0.864 0.088 RESID 467 (I): 6.703 -0.733 ----- 4.035 0.607 0.638 RESID 468 (Y): 3.600 -0.198 ----- 2.844 0.418 0.481 RESID 469 (C): 1.530 -0.531 ----- 3.940 3.215 -0.906 RESID 470 (L): 3.115 -0.074 ----- 1.718 0.845 0.800 RESID 471 (F): 3.052 0.052 ----- 3.682 -0.813 1.496 RESID 472 (R): -3.206 -0.011 ----- 2.432 0.350 -0.412 RESID 473 (H): -3.287 0.132 ----- 1.607 -0.203 0.088 RESID 474 (P): ----- 0.166 ----- -0.811 -0.443 ----- RESID 475 (P): ----- -0.110 ----- 0.513 0.611 ----- RESID 476 (G): -5.218 ----- ----- 0.326 ----- -0.445 RESID 477 (R): 2.353 -0.241 ----- 1.430 -0.196 -0.496 RESID 478 (V): 11.296 -0.203 ----- 0.013 0.039 0.248 RESID 479 (L): 5.042 -0.285 ----- -0.072 -1.863 0.264 RESID 480 (P): ----- -0.241 ----- 0.284 0.137 ----- RESID 481 (E): -1.208 -0.353 ----- 0.095 0.330 -0.112 RESID 482 (K): -1.858 -0.405 ----- -0.058 0.827 -0.264 DATA CS_STAT_INFO N RMS: 3.664 ppm Count: 73 Average Difference: -1.254 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 84 Average Difference: 0.230 +/- 0.333 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: 1.668 ppm Count: 78 Average Difference: -1.028 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 72 Average Difference: -0.267 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 73 Average Difference: -0.045 +/- 0.589 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.676 -0.320 RESID 405 (P): CA 63.329 63.329 63.217 0.112 RESID 405 (P): CB 32.603 32.603 31.377 1.226 RESID 406 (L): N 122.497 122.497 123.947 -1.450 RESID 406 (L): HA 4.231 4.231 4.557 -0.326 RESID 406 (L): CA 55.838 55.838 54.292 1.546 RESID 406 (L): CB 42.529 42.529 43.124 -0.595 RESID 406 (L): H 8.571 8.571 8.351 0.221 RESID 407 (G): N 110.132 110.132 107.385 2.747 RESID 407 (G): CA 45.746 45.746 45.013 0.733 RESID 407 (G): H 8.504 8.504 7.688 0.816 RESID 408 (S): N 114.820 114.820 117.243 -2.423 RESID 408 (S): HA 4.321 4.321 4.725 -0.404 RESID 408 (S): CA 58.629 58.629 57.155 1.474 RESID 408 (S): CB 64.171 64.171 63.828 0.343 RESID 408 (S): H 8.087 8.087 8.461 -0.374 RESID 409 (E): N 122.539 122.539 123.944 -1.405 RESID 409 (E): HA 4.137 4.137 4.518 -0.381 RESID 409 (E): CA 57.076 57.076 56.620 0.456 RESID 409 (E): CB 30.420 30.420 30.084 0.336 RESID 409 (E): H 8.483 8.483 8.583 -0.100 RESID 410 (K): N 120.141 120.141 120.939 -0.798 RESID 410 (K): HA 4.332 4.332 4.569 -0.237 RESID 410 (K): CA 56.279 56.279 55.937 0.342 RESID 410 (K): CB 33.875 33.875 32.538 1.337 RESID 410 (K): H 7.997 7.997 8.563 -0.566 RESID 411 (S): N 114.672 114.672 116.096 -1.424 RESID 411 (S): HA 4.542 4.542 4.789 -0.247 RESID 411 (S): CA 56.092 56.092 57.152 -1.060 RESID 411 (S): CB 65.009 65.009 64.950 0.059 RESID 411 (S): H 8.214 8.214 8.045 0.169 RESID 412 (L): N 122.535 122.535 121.509 1.026 RESID 412 (L): HA 3.938 3.938 4.468 -0.530 RESID 412 (L): CA 55.495 55.495 53.988 1.507 RESID 412 (L): CB 42.864 42.864 41.951 0.913 RESID 412 (L): H 8.487 8.487 8.553 -0.066 RESID 413 (E): N 121.582 121.582 118.204 3.378 RESID 413 (E): HA 3.804 3.804 3.970 -0.166 RESID 413 (E): CA 57.749 57.749 57.645 0.104 RESID 413 (E): CB 29.807 29.807 30.011 -0.204 RESID 413 (E): H 8.483 8.483 7.966 0.517 RESID 414 (Q): N 124.052 124.052 117.673 6.379 RESID 414 (Q): HA 3.768 3.768 4.611 -0.843 RESID 414 (Q): CA 55.415 55.415 54.851 0.564 RESID 414 (Q): CB 29.918 29.918 31.962 -2.044 RESID 414 (Q): H 8.475 8.475 8.129 0.346 RESID 415 (C): N 129.067 129.067 123.906 5.161 RESID 415 (C): HA 3.668 3.668 4.662 -0.994 RESID 415 (C): CA 61.173 61.173 60.589 0.584 RESID 415 (C): CB 30.342 30.342 28.359 1.983 RESID 415 (C): H 9.290 9.290 8.435 0.855 RESID 416 (K): N 129.282 129.282 123.204 6.078 RESID 416 (K): HA 3.814 3.814 4.892 -1.078 RESID 416 (K): CA 58.772 58.772 56.976 1.796 RESID 416 (K): CB 32.186 32.186 32.312 -0.126 RESID 416 (K): H 8.623 8.623 9.167 -0.544 RESID 417 (F): N 119.338 119.338 119.117 0.221 RESID 417 (F): HA 4.613 4.613 4.697 -0.084 RESID 417 (F): CA 58.971 58.971 57.925 1.046 RESID 417 (F): CB 39.352 39.352 40.037 -0.685 RESID 417 (F): H 8.603 8.603 7.970 0.633 RESID 418 (G): N 107.206 107.206 108.938 -1.732 RESID 418 (G): CA 47.937 47.937 46.255 1.682 RESID 418 (G): H 7.472 7.472 8.443 -0.971 RESID 419 (T): N 117.234 117.234 117.147 0.087 RESID 419 (T): HA 4.002 4.002 4.500 -0.498 RESID 419 (T): CA 63.842 63.842 62.306 1.536 RESID 419 (T): CB 68.778 68.778 67.454 1.324 RESID 419 (T): H 8.740 8.740 8.522 0.218 RESID 420 (H): N 118.028 118.028 120.716 -2.688 RESID 420 (H): HA 4.581 4.581 4.565 0.016 RESID 420 (H): CA 55.612 55.612 56.880 -1.268 RESID 420 (H): CB 29.751 29.751 30.507 -0.756 RESID 420 (H): H 8.059 8.059 7.990 0.069 RESID 421 (C): N 122.824 122.824 121.240 1.584 RESID 421 (C): HA 3.849 3.849 4.426 -0.577 RESID 421 (C): CA 61.733 61.733 58.458 3.275 RESID 421 (C): CB 30.570 30.570 27.065 3.505 RESID 421 (C): H 7.288 7.288 8.276 -0.988 RESID 422 (T): N 119.018 119.018 120.537 -1.519 RESID 422 (T): HA 4.348 4.348 4.339 0.009 RESID 422 (T): CA 61.292 61.292 60.893 0.399 RESID 422 (T): CB 69.612 69.612 68.235 1.377 RESID 422 (T): H 8.435 8.435 8.013 0.422 RESID 423 (N): N 121.923 121.923 120.066 1.857 RESID 423 (N): HA 4.690 4.690 4.790 -0.100 RESID 423 (N): CA 52.203 52.203 52.805 -0.602 RESID 423 (N): CB 38.747 38.747 40.791 -2.044 RESID 423 (N): H 7.924 7.924 7.709 0.215 RESID 424 (K): N 127.775 127.775 123.755 4.020 RESID 424 (K): HA 3.922 3.922 3.993 -0.071 RESID 424 (K): CA 58.647 58.647 58.082 0.565 RESID 424 (K): CB 32.289 32.289 32.843 -0.554 RESID 424 (K): H 9.094 9.094 8.758 0.336 RESID 425 (R): N 116.206 116.206 115.597 0.609 RESID 425 (R): HA 4.270 4.270 4.501 -0.231 RESID 425 (R): CA 54.832 54.832 54.651 0.181 RESID 425 (R): CB 29.549 29.549 28.995 0.554 RESID 425 (R): H 7.825 7.825 7.631 0.194 RESID 426 (C): N 123.387 123.387 122.505 0.882 RESID 426 (C): HA 3.867 3.867 4.212 -0.345 RESID 426 (C): CA 62.205 62.205 59.591 2.614 RESID 426 (C): CB 30.940 30.940 28.419 2.521 RESID 426 (C): H 7.273 7.273 8.413 -1.140 RESID 427 (K): N 128.443 128.443 124.946 3.497 RESID 427 (K): HA 4.299 4.299 4.103 0.196 RESID 427 (K): CA 57.047 57.047 57.328 -0.281 RESID 427 (K): CB 33.275 33.275 32.213 1.062 RESID 427 (K): H 8.525 8.525 7.982 0.543 RESID 428 (Y): N 123.059 123.059 116.744 6.315 RESID 428 (Y): HA 4.569 4.569 4.574 -0.005 RESID 428 (Y): CA 58.470 58.470 55.762 2.708 RESID 428 (Y): CB 39.830 39.830 39.698 0.132 RESID 428 (Y): H 8.066 8.066 6.845 1.221 RESID 429 (R): N 116.840 116.840 117.233 -0.393 RESID 429 (R): HA 4.429 4.429 4.649 -0.220 RESID 429 (R): CA 58.979 58.979 54.432 4.547 RESID 429 (R): CB 33.073 33.073 33.094 -0.021 RESID 429 (R): H 8.275 8.275 8.222 0.053 RESID 430 (H): N 117.522 117.522 117.515 0.007 RESID 430 (H): HA 4.553 4.553 4.874 -0.321 RESID 430 (H): CA 56.912 56.912 55.344 1.568 RESID 430 (H): CB 30.715 30.715 33.868 -3.153 RESID 430 (H): H 8.154 8.154 8.728 -0.574 RESID 431 (A): N 126.087 126.087 125.274 0.813 RESID 431 (A): HA 4.106 4.106 4.559 -0.453 RESID 431 (A): CA 51.833 51.833 51.695 0.138 RESID 431 (A): CB 18.291 18.291 19.742 -1.451 RESID 431 (A): H 8.061 8.061 8.783 -0.722 RESID 432 (R): N 121.538 121.538 123.648 -2.110 RESID 432 (R): HA 4.280 4.280 4.599 -0.319 RESID 432 (R): CA 55.492 55.492 56.265 -0.773 RESID 432 (R): CB 31.353 31.353 30.564 0.789 RESID 432 (R): H 8.630 8.630 8.976 -0.346 RESID 433 (S): N 112.439 112.439 113.804 -1.365 RESID 433 (S): HA 4.463 4.463 4.463 0.000 RESID 433 (S): CA 56.566 56.566 57.421 -0.855 RESID 433 (S): CB 64.803 64.803 64.369 0.434 RESID 433 (S): H 7.450 7.450 7.807 -0.357 RESID 434 (H): N 121.494 121.494 118.029 3.465 RESID 434 (H): HA 4.279 4.279 4.178 0.101 RESID 434 (H): CA 56.955 56.955 55.062 1.893 RESID 434 (H): CB 29.834 29.834 28.832 1.002 RESID 434 (H): H 8.132 8.132 8.296 -0.164 RESID 435 (I): N 123.851 123.851 123.470 0.381 RESID 435 (I): HA 3.506 3.506 3.822 -0.316 RESID 435 (I): CA 61.345 61.345 59.162 2.183 RESID 435 (I): CB 37.765 37.765 36.079 1.686 RESID 435 (I): H 7.858 7.858 7.915 -0.057 RESID 436 (M): N 125.294 125.294 124.397 0.897 RESID 436 (M): HA 4.050 4.050 4.575 -0.525 RESID 436 (M): CA 54.733 54.733 56.319 -1.586 RESID 436 (M): CB 31.934 31.934 33.624 -1.690 RESID 436 (M): H 8.317 8.317 8.287 0.030 RESID 437 (C): N 127.958 127.958 119.411 8.547 RESID 437 (C): HA 3.389 3.389 5.089 -1.700 RESID 437 (C): CA 61.544 61.544 58.229 3.315 RESID 437 (C): CB 31.325 31.325 29.785 1.540 RESID 437 (C): H 9.255 9.255 8.332 0.923 RESID 438 (R): N 131.582 131.582 127.188 4.394 RESID 438 (R): HA 3.887 3.887 4.157 -0.270 RESID 438 (R): CA 59.466 59.466 58.799 0.667 RESID 438 (R): CB 30.251 30.251 30.010 0.241 RESID 438 (R): H 8.645 8.645 9.124 -0.479 RESID 439 (E): N 117.530 117.530 118.250 -0.720 RESID 439 (E): HA 4.284 4.284 4.306 -0.022 RESID 439 (E): CA 57.440 57.440 55.977 1.464 RESID 439 (E): CB 30.295 30.295 29.733 0.562 RESID 439 (E): H 8.302 8.302 8.292 0.010 RESID 440 (G): N 107.589 107.589 108.696 -1.107 RESID 440 (G): CA 47.353 47.353 45.707 1.646 RESID 440 (G): H 7.518 7.518 8.033 -0.515 RESID 441 (A): N 126.673 126.673 125.180 1.493 RESID 441 (A): HA 4.180 4.180 4.197 -0.017 RESID 441 (A): CA 53.717 53.717 53.109 0.608 RESID 441 (A): CB 19.127 19.127 18.654 0.473 RESID 441 (A): H 9.114 9.114 8.543 0.571 RESID 442 (N): N 113.951 113.951 114.785 -0.834 RESID 442 (N): HA 4.655 4.655 4.840 -0.185 RESID 442 (N): CA 52.940 52.940 53.499 -0.559 RESID 442 (N): CB 39.264 39.264 39.300 -0.036 RESID 442 (N): H 8.072 8.072 7.623 0.449 RESID 443 (C): N 122.245 122.245 119.566 2.679 RESID 443 (C): HA 4.070 4.070 4.218 -0.148 RESID 443 (C): CA 60.661 60.661 59.784 0.877 RESID 443 (C): CB 31.037 31.037 27.810 3.227 RESID 443 (C): H 7.237 7.237 7.354 -0.117 RESID 444 (T): N 120.684 120.684 117.430 3.254 RESID 444 (T): HA 4.411 4.411 4.344 0.067 RESID 444 (T): CA 61.110 61.110 61.895 -0.784 RESID 444 (T): CB 68.937 68.937 68.646 0.291 RESID 444 (T): H 9.033 9.033 8.355 0.678 RESID 445 (R): N 123.977 123.977 121.548 2.429 RESID 445 (R): HA 4.329 4.329 4.469 -0.140 RESID 445 (R): CA 56.416 56.416 55.587 0.828 RESID 445 (R): CB 30.604 30.604 32.476 -1.872 RESID 445 (R): H 7.927 7.927 7.529 0.398 RESID 446 (I): N 132.203 132.203 122.298 9.905 RESID 446 (I): HA 3.609 3.609 4.313 -0.704 RESID 446 (I): CA 63.023 63.023 61.861 1.162 RESID 446 (I): CB 38.463 38.463 38.586 -0.123 RESID 446 (I): H 9.010 9.010 8.523 0.487 RESID 447 (D): N 116.309 116.309 118.948 -2.639 RESID 447 (D): HA 4.555 4.555 4.751 -0.196 RESID 447 (D): CA 52.727 52.727 53.008 -0.281 RESID 447 (D): CB 40.177 40.177 39.964 0.213 RESID 447 (D): H 8.191 8.191 8.339 -0.148 RESID 448 (C): N 121.173 121.173 119.513 1.660 RESID 448 (C): HA 3.913 3.913 4.517 -0.604 RESID 448 (C): CA 62.082 62.082 58.373 3.709 RESID 448 (C): CB 31.510 31.510 28.090 3.420 RESID 448 (C): H 7.113 7.113 8.054 -0.941 RESID 449 (L): N 128.150 128.150 128.145 0.005 RESID 449 (L): HA 4.657 4.657 4.706 -0.049 RESID 449 (L): CA 55.144 55.144 53.771 1.373 RESID 449 (L): CB 43.004 43.004 41.294 1.710 RESID 449 (L): H 8.451 8.451 8.555 -0.104 RESID 450 (F): N 120.646 120.646 120.053 0.593 RESID 450 (F): HA 4.527 4.527 4.806 -0.279 RESID 450 (F): CA 58.198 58.198 54.686 3.512 RESID 450 (F): CB 39.901 39.901 40.751 -0.850 RESID 450 (F): H 8.390 8.390 7.184 1.206 RESID 451 (G): N 104.118 104.118 109.088 -4.970 RESID 451 (G): CA 47.675 47.675 44.974 2.701 RESID 451 (G): H 8.643 8.643 8.170 0.473 RESID 452 (H): N 119.710 119.710 125.269 -5.559 RESID 452 (H): HA 4.725 4.725 4.767 -0.042 RESID 452 (H): CA 54.408 54.408 52.633 1.775 RESID 452 (H): CB 29.515 29.515 31.265 -1.750 RESID 452 (H): H 6.951 6.951 7.976 -1.025 RESID 453 (P): HA 4.291 4.291 4.381 -0.090 RESID 453 (P): CA 63.872 63.872 63.080 0.792 RESID 453 (P): CB 32.724 32.724 32.496 0.228 RESID 454 (I): N 122.942 122.942 118.409 4.533 RESID 454 (I): HA 3.787 3.787 4.287 -0.500 RESID 454 (I): CA 61.010 61.010 60.209 0.801 RESID 454 (I): CB 40.204 40.204 42.529 -2.325 RESID 454 (I): H 8.189 8.189 7.874 0.315 RESID 455 (N): N 128.496 128.496 123.238 5.258 RESID 455 (N): HA 4.641 4.641 4.669 -0.028 RESID 455 (N): CA 52.832 52.832 53.756 -0.924 RESID 455 (N): CB 36.969 36.969 37.565 -0.596 RESID 455 (N): H 8.791 8.791 8.638 0.153 RESID 456 (E): N 120.059 120.059 123.100 -3.041 RESID 456 (E): HA 4.318 4.318 4.491 -0.173 RESID 456 (E): CA 55.588 55.588 54.778 0.810 RESID 456 (E): CB 33.826 33.826 33.729 0.097 RESID 456 (E): H 8.177 8.177 7.987 0.190 RESID 457 (D): N 124.404 124.404 122.652 1.752 RESID 457 (D): HA 4.446 4.446 5.057 -0.611 RESID 457 (D): CA 55.594 55.594 52.989 2.605 RESID 457 (D): CB 41.033 41.033 41.470 -0.437 RESID 457 (D): H 8.923 8.923 8.402 0.521 RESID 458 (C): N 125.765 125.765 123.302 2.463 RESID 458 (C): HA 3.360 3.360 4.283 -0.923 RESID 458 (C): CA 61.284 61.284 59.760 1.524 RESID 458 (C): CB 31.125 31.125 28.970 2.155 RESID 458 (C): H 9.113 9.113 8.326 0.787 RESID 459 (R): N 130.790 130.790 123.936 6.854 RESID 459 (R): HA 3.875 3.875 4.150 -0.275 RESID 459 (R): CA 58.610 58.610 58.017 0.593 RESID 459 (R): CB 29.566 29.566 29.864 -0.298 RESID 459 (R): H 8.601 8.601 8.671 -0.070 RESID 460 (F): N 119.175 119.175 118.467 0.708 RESID 460 (F): HA 4.560 4.560 4.438 0.122 RESID 460 (F): CA 58.367 58.367 59.025 -0.658 RESID 460 (F): CB 39.049 39.049 39.891 -0.842 RESID 460 (F): H 8.589 8.589 7.912 0.677 RESID 461 (G): N 107.317 107.317 106.317 1.000 RESID 461 (G): CA 47.253 47.253 45.282 1.971 RESID 461 (G): H 7.386 7.386 8.490 -1.104 RESID 462 (V): N 120.829 120.829 117.381 3.448 RESID 462 (V): HA 3.674 3.674 4.373 -0.699 RESID 462 (V): CA 64.142 64.142 62.082 2.060 RESID 462 (V): CB 32.275 32.275 32.067 0.208 RESID 462 (V): H 8.881 8.881 8.352 0.529 RESID 463 (N): N 114.923 114.923 118.111 -3.188 RESID 463 (N): HA 4.667 4.667 4.759 -0.092 RESID 463 (N): CA 53.316 53.316 53.759 -0.443 RESID 463 (N): CB 39.355 39.355 38.778 0.577 RESID 463 (N): H 7.819 7.819 8.334 -0.515 RESID 464 (C): N 121.670 121.670 121.397 0.273 RESID 464 (C): HA 3.770 3.770 3.798 -0.028 RESID 464 (C): CA 61.725 61.725 60.152 1.573 RESID 464 (C): CB 30.891 30.891 26.789 4.102 RESID 464 (C): H 7.049 7.049 8.091 -1.042 RESID 465 (K): N 131.072 131.072 126.130 4.942 RESID 465 (K): HA 4.312 4.312 4.405 -0.094 RESID 465 (K): CA 55.230 55.230 55.677 -0.447 RESID 465 (K): CB 32.794 32.794 32.339 0.455 RESID 465 (K): H 8.836 8.836 8.326 0.510 RESID 466 (N): N 119.130 119.130 116.980 2.150 RESID 466 (N): HA 4.596 4.596 4.544 0.052 RESID 466 (N): CA 52.210 52.210 52.387 -0.177 RESID 466 (N): CB 38.827 38.827 39.746 -0.919 RESID 466 (N): H 7.660 7.660 7.606 0.054 RESID 467 (I): N 125.111 125.111 116.781 8.330 RESID 467 (I): HA 3.539 3.539 4.144 -0.605 RESID 467 (I): CA 64.493 64.493 60.608 3.885 RESID 467 (I): CB 38.068 38.068 38.828 -0.760 RESID 467 (I): H 8.475 8.475 7.464 1.011 RESID 468 (Y): N 118.920 118.920 117.747 1.173 RESID 468 (Y): HA 4.538 4.538 4.784 -0.246 RESID 468 (Y): CA 57.003 57.003 55.046 1.957 RESID 468 (Y): CB 37.716 37.716 36.734 0.981 RESID 468 (Y): H 7.462 7.462 7.086 0.376 RESID 469 (C): N 122.658 122.658 121.271 1.387 RESID 469 (C): HA 4.009 4.009 4.491 -0.482 RESID 469 (C): CA 62.039 62.039 58.245 3.794 RESID 469 (C): CB 31.455 31.455 27.775 3.680 RESID 469 (C): H 7.305 7.305 8.234 -0.929 RESID 470 (L): N 130.238 130.238 127.429 2.809 RESID 470 (L): HA 4.353 4.353 4.376 -0.023 RESID 470 (L): CA 55.947 55.947 54.485 1.462 RESID 470 (L): CB 42.125 42.125 41.462 0.663 RESID 470 (L): H 9.002 9.002 8.250 0.752 RESID 471 (F): N 120.946 120.946 117.176 3.770 RESID 471 (F): HA 4.576 4.576 4.486 0.090 RESID 471 (F): CA 59.242 59.242 55.739 3.503 RESID 471 (F): CB 39.865 39.865 40.163 -0.298 RESID 471 (F): H 8.519 8.519 6.948 1.571 RESID 472 (R): N 116.975 116.975 120.847 -3.872 RESID 472 (R): HA 4.331 4.331 4.317 0.014 RESID 472 (R): CA 56.933 56.933 54.129 2.804 RESID 472 (R): CB 31.822 31.822 31.906 -0.084 RESID 472 (R): H 8.417 8.417 8.646 -0.229 RESID 473 (H): N 118.809 118.809 120.887 -2.078 RESID 473 (H): HA 4.991 4.991 4.866 0.125 RESID 473 (H): CA 55.311 55.311 53.388 1.923 RESID 473 (H): CB 30.613 30.613 31.079 -0.466 RESID 473 (H): H 8.499 8.499 8.361 0.138 RESID 474 (P): HA 4.742 4.742 4.561 0.181 RESID 474 (P): CA 61.250 61.250 62.051 -0.801 RESID 474 (P): CB 30.743 30.743 31.128 -0.385 RESID 475 (P): HA 4.279 4.279 4.402 -0.123 RESID 475 (P): CA 63.941 63.941 63.340 0.601 RESID 475 (P): CB 32.122 32.122 31.480 0.642 RESID 476 (G): N 106.525 106.525 111.846 -5.321 RESID 476 (G): CA 45.142 45.142 44.868 0.274 RESID 476 (G): H 8.359 8.359 8.809 -0.450 RESID 477 (R): N 121.516 121.516 119.190 2.326 RESID 477 (R): HA 4.223 4.223 4.459 -0.236 RESID 477 (R): CA 57.021 57.021 55.538 1.483 RESID 477 (R): CB 31.388 31.388 31.593 -0.205 RESID 477 (R): H 7.255 7.255 7.728 -0.473 RESID 478 (V): N 128.411 128.411 117.280 11.131 RESID 478 (V): HA 4.054 4.054 4.239 -0.185 RESID 478 (V): CA 61.925 61.925 61.713 0.212 RESID 478 (V): CB 33.788 33.788 33.697 0.091 RESID 478 (V): H 8.569 8.569 8.236 0.333 RESID 479 (L): N 127.195 127.195 121.887 5.308 RESID 479 (L): HA 4.462 4.462 4.793 -0.331 RESID 479 (L): CA 52.474 52.474 52.567 -0.093 RESID 479 (L): CB 42.068 42.068 44.578 -2.510 RESID 479 (L): H 8.338 8.338 8.399 -0.061 RESID 480 (P): HA 4.251 4.251 4.519 -0.268 RESID 480 (P): CA 63.072 63.072 62.740 0.332 RESID 480 (P): CB 32.313 32.313 32.144 0.169 RESID 481 (E): N 120.828 120.828 122.717 -1.889 RESID 481 (E): HA 4.089 4.089 4.487 -0.398 RESID 481 (E): CA 56.521 56.521 55.806 0.715 RESID 481 (E): CB 31.032 31.032 31.323 -0.291 RESID 481 (E): H 8.328 8.328 8.514 -0.186 RESID 482 (K): N 123.778 123.778 122.721 1.057 RESID 482 (K): HA 4.166 4.166 4.470 -0.304 RESID 482 (K): CA 56.581 56.581 56.068 0.513 RESID 482 (K): CB 33.279 33.279 32.890 0.389 RESID 482 (K): H 8.332 8.332 8.627 -0.295 N HA C CA CB H RESID 406 (L): -1.450 -0.326 ----- 1.546 -0.595 0.221 RESID 407 (G): 2.747 ----- ----- 0.733 ----- 0.816 RESID 408 (S): -2.423 -0.404 ----- 1.474 0.343 -0.374 RESID 409 (E): -1.405 -0.381 ----- 0.456 0.336 -0.100 RESID 410 (K): -0.798 -0.237 ----- 0.342 1.337 -0.566 RESID 411 (S): -1.424 -0.247 ----- -1.060 0.059 0.169 RESID 412 (L): 1.026 -0.530 ----- 1.507 0.913 -0.066 RESID 413 (E): 3.378 -0.166 ----- 0.104 -0.204 0.517 RESID 414 (Q): 6.379 -0.843 ----- 0.564 -2.044 0.346 RESID 415 (C): 5.161 -0.994 ----- 0.584 1.983 0.855 RESID 416 (K): 6.078 -1.078 ----- 1.796 -0.126 -0.544 RESID 417 (F): 0.221 -0.084 ----- 1.046 -0.685 0.633 RESID 418 (G): -1.732 ----- ----- 1.682 ----- -0.971 RESID 419 (T): 0.087 -0.498 ----- 1.536 1.324 0.218 RESID 420 (H): -2.688 0.016 ----- -1.268 -0.756 0.069 RESID 421 (C): 1.584 -0.577 ----- 3.275 3.505 -0.988 RESID 422 (T): -1.519 0.009 ----- 0.399 1.377 0.422 RESID 423 (N): 1.857 -0.100 ----- -0.602 -2.044 0.215 RESID 424 (K): 4.020 -0.071 ----- 0.565 -0.554 0.336 RESID 425 (R): 0.609 -0.231 ----- 0.181 0.554 0.194 RESID 426 (C): 0.882 -0.345 ----- 2.614 2.521 -1.140 RESID 427 (K): 3.497 0.196 ----- -0.281 1.062 0.543 RESID 428 (Y): 6.315 -0.005 ----- 2.708 0.132 1.221 RESID 429 (R): -0.393 -0.220 ----- 4.547 -0.021 0.053 RESID 430 (H): 0.007 -0.321 ----- 1.568 -3.153 -0.574 RESID 431 (A): 0.813 -0.453 ----- 0.138 -1.451 -0.722 RESID 432 (R): -2.110 -0.319 ----- -0.773 0.789 -0.346 RESID 433 (S): -1.365 0.000 ----- -0.855 0.434 -0.357 RESID 434 (H): 3.465 0.101 ----- 1.893 1.002 -0.164 RESID 435 (I): 0.381 -0.316 ----- 2.183 1.686 -0.057 RESID 436 (M): 0.897 -0.525 ----- -1.586 -1.690 0.030 RESID 437 (C): 8.547 -1.700 ----- 3.315 1.540 0.923 RESID 438 (R): 4.394 -0.270 ----- 0.667 0.241 -0.479 RESID 439 (E): -0.720 -0.022 ----- 1.464 0.562 0.010 RESID 440 (G): -1.107 ----- ----- 1.646 ----- -0.515 RESID 441 (A): 1.493 -0.017 ----- 0.608 0.473 0.571 RESID 442 (N): -0.834 -0.185 ----- -0.559 -0.036 0.449 RESID 443 (C): 2.679 -0.148 ----- 0.877 3.227 -0.117 RESID 444 (T): 3.254 0.067 ----- -0.784 0.291 0.678 RESID 445 (R): 2.429 -0.140 ----- 0.828 -1.872 0.398 RESID 446 (I): 9.905 -0.704 ----- 1.162 -0.123 0.487 RESID 447 (D): -2.639 -0.196 ----- -0.281 0.213 -0.148 RESID 448 (C): 1.660 -0.604 ----- 3.709 3.420 -0.941 RESID 449 (L): 0.005 -0.049 ----- 1.373 1.710 -0.104 RESID 450 (F): 0.593 -0.279 ----- 3.512 -0.850 1.206 RESID 451 (G): -4.970 ----- ----- 2.701 ----- 0.473 RESID 452 (H): -5.559 -0.042 ----- 1.775 -1.750 -1.025 RESID 453 (P): ----- -0.090 ----- 0.792 0.228 ----- RESID 454 (I): 4.533 -0.500 ----- 0.801 -2.325 0.315 RESID 455 (N): 5.258 -0.028 ----- -0.924 -0.596 0.153 RESID 456 (E): -3.041 -0.173 ----- 0.810 0.097 0.190 RESID 457 (D): 1.752 -0.611 ----- 2.605 -0.437 0.521 RESID 458 (C): 2.463 -0.923 ----- 1.524 2.155 0.787 RESID 459 (R): 6.854 -0.275 ----- 0.593 -0.298 -0.070 RESID 460 (F): 0.708 0.122 ----- -0.658 -0.842 0.677 RESID 461 (G): 1.000 ----- ----- 1.971 ----- -1.104 RESID 462 (V): 3.448 -0.699 ----- 2.060 0.208 0.529 RESID 463 (N): -3.188 -0.092 ----- -0.443 0.577 -0.515 RESID 464 (C): 0.273 -0.028 ----- 1.573 4.102 -1.042 RESID 465 (K): 4.942 -0.094 ----- -0.447 0.455 0.510 RESID 466 (N): 2.150 0.052 ----- -0.177 -0.919 0.054 RESID 467 (I): 8.330 -0.605 ----- 3.885 -0.760 1.011 RESID 468 (Y): 1.173 -0.246 ----- 1.957 0.981 0.376 RESID 469 (C): 1.387 -0.482 ----- 3.794 3.680 -0.929 RESID 470 (L): 2.809 -0.023 ----- 1.462 0.663 0.752 RESID 471 (F): 3.770 0.090 ----- 3.503 -0.298 1.571 RESID 472 (R): -3.872 0.014 ----- 2.804 -0.084 -0.229 RESID 473 (H): -2.078 0.125 ----- 1.923 -0.466 0.138 RESID 474 (P): ----- 0.181 ----- -0.801 -0.385 ----- RESID 475 (P): ----- -0.123 ----- 0.601 0.642 ----- RESID 476 (G): -5.321 ----- ----- 0.274 ----- -0.450 RESID 477 (R): 2.326 -0.236 ----- 1.483 -0.205 -0.473 RESID 478 (V): 11.131 -0.185 ----- 0.212 0.091 0.333 RESID 479 (L): 5.308 -0.331 ----- -0.093 -2.510 -0.061 RESID 480 (P): ----- -0.268 ----- 0.332 0.169 ----- RESID 481 (E): -1.889 -0.398 ----- 0.715 -0.291 -0.186 RESID 482 (K): 1.057 -0.304 ----- 0.513 0.389 -0.295 DATA CS_STAT_INFO N RMS: 3.702 ppm Count: 73 Average Difference: -1.404 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 84 Average Difference: 0.226 +/- 0.339 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: 1.709 ppm Count: 78 Average Difference: -1.049 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 72 Average Difference: -0.255 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 73 Average Difference: -0.059 +/- 0.603 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.715 -0.359 RESID 405 (P): CA 63.329 63.329 62.742 0.587 RESID 405 (P): CB 32.603 32.603 32.474 0.129 RESID 406 (L): N 122.497 122.497 121.386 1.111 RESID 406 (L): HA 4.231 4.231 4.489 -0.258 RESID 406 (L): CA 55.838 55.838 54.733 1.105 RESID 406 (L): CB 42.529 42.529 44.466 -1.937 RESID 406 (L): H 8.571 8.571 8.032 0.539 RESID 407 (G): N 110.132 110.132 108.582 1.550 RESID 407 (G): CA 45.746 45.746 44.588 1.158 RESID 407 (G): H 8.504 8.504 8.251 0.253 RESID 408 (S): N 114.820 114.820 118.282 -3.462 RESID 408 (S): HA 4.321 4.321 4.581 -0.260 RESID 408 (S): CA 58.629 58.629 57.992 0.637 RESID 408 (S): CB 64.171 64.171 64.647 -0.476 RESID 408 (S): H 8.087 8.087 8.293 -0.206 RESID 409 (E): N 122.539 122.539 119.128 3.411 RESID 409 (E): HA 4.137 4.137 4.080 0.057 RESID 409 (E): CA 57.076 57.076 57.337 -0.262 RESID 409 (E): CB 30.420 30.420 28.711 1.709 RESID 409 (E): H 8.483 8.483 8.393 0.090 RESID 410 (K): N 120.141 120.141 120.688 -0.547 RESID 410 (K): HA 4.332 4.332 4.398 -0.066 RESID 410 (K): CA 56.279 56.279 56.138 0.141 RESID 410 (K): CB 33.875 33.875 32.850 1.025 RESID 410 (K): H 7.997 7.997 8.233 -0.236 RESID 411 (S): N 114.672 114.672 114.533 0.139 RESID 411 (S): HA 4.542 4.542 4.556 -0.014 RESID 411 (S): CA 56.092 56.092 56.566 -0.474 RESID 411 (S): CB 65.009 65.009 64.386 0.623 RESID 411 (S): H 8.214 8.214 7.726 0.488 RESID 412 (L): N 122.535 122.535 121.800 0.735 RESID 412 (L): HA 3.938 3.938 4.600 -0.662 RESID 412 (L): CA 55.495 55.495 53.710 1.785 RESID 412 (L): CB 42.864 42.864 40.526 2.338 RESID 412 (L): H 8.487 8.487 8.584 -0.097 RESID 413 (E): N 121.582 121.582 118.675 2.907 RESID 413 (E): HA 3.804 3.804 4.509 -0.705 RESID 413 (E): CA 57.749 57.749 55.179 2.570 RESID 413 (E): CB 29.807 29.807 31.813 -2.006 RESID 413 (E): H 8.483 8.483 8.052 0.431 RESID 414 (Q): N 124.052 124.052 118.738 5.314 RESID 414 (Q): HA 3.768 3.768 4.789 -1.021 RESID 414 (Q): CA 55.415 55.415 54.642 0.773 RESID 414 (Q): CB 29.918 29.918 31.507 -1.589 RESID 414 (Q): H 8.475 8.475 8.529 -0.054 RESID 415 (C): N 129.067 129.067 124.701 4.366 RESID 415 (C): HA 3.668 3.668 4.215 -0.547 RESID 415 (C): CA 61.173 61.173 60.888 0.285 RESID 415 (C): CB 30.342 30.342 28.355 1.987 RESID 415 (C): H 9.290 9.290 8.403 0.887 RESID 416 (K): N 129.282 129.282 121.876 7.406 RESID 416 (K): HA 3.814 3.814 4.544 -0.730 RESID 416 (K): CA 58.772 58.772 57.063 1.709 RESID 416 (K): CB 32.186 32.186 32.145 0.041 RESID 416 (K): H 8.623 8.623 8.818 -0.195 RESID 417 (F): N 119.338 119.338 118.483 0.855 RESID 417 (F): HA 4.613 4.613 4.632 -0.019 RESID 417 (F): CA 58.971 58.971 57.981 0.990 RESID 417 (F): CB 39.352 39.352 40.131 -0.779 RESID 417 (F): H 8.603 8.603 7.697 0.906 RESID 418 (G): N 107.206 107.206 108.991 -1.785 RESID 418 (G): CA 47.937 47.937 45.842 2.095 RESID 418 (G): H 7.472 7.472 8.310 -0.838 RESID 419 (T): N 117.234 117.234 116.042 1.192 RESID 419 (T): HA 4.002 4.002 4.441 -0.439 RESID 419 (T): CA 63.842 63.842 62.112 1.730 RESID 419 (T): CB 68.778 68.778 68.041 0.737 RESID 419 (T): H 8.740 8.740 8.493 0.247 RESID 420 (H): N 118.028 118.028 121.126 -3.098 RESID 420 (H): HA 4.581 4.581 4.554 0.027 RESID 420 (H): CA 55.612 55.612 56.346 -0.735 RESID 420 (H): CB 29.751 29.751 30.826 -1.075 RESID 420 (H): H 8.059 8.059 8.112 -0.053 RESID 421 (C): N 122.824 122.824 121.030 1.794 RESID 421 (C): HA 3.849 3.849 4.637 -0.788 RESID 421 (C): CA 61.733 61.733 58.829 2.904 RESID 421 (C): CB 30.570 30.570 27.020 3.550 RESID 421 (C): H 7.288 7.288 8.521 -1.233 RESID 422 (T): N 119.018 119.018 121.752 -2.734 RESID 422 (T): HA 4.348 4.348 4.514 -0.166 RESID 422 (T): CA 61.292 61.292 60.962 0.330 RESID 422 (T): CB 69.612 69.612 68.352 1.260 RESID 422 (T): H 8.435 8.435 8.330 0.105 RESID 423 (N): N 121.923 121.923 120.077 1.846 RESID 423 (N): HA 4.690 4.690 4.852 -0.162 RESID 423 (N): CA 52.203 52.203 52.413 -0.210 RESID 423 (N): CB 38.747 38.747 40.754 -2.007 RESID 423 (N): H 7.924 7.924 8.001 -0.077 RESID 424 (K): N 127.775 127.775 123.994 3.781 RESID 424 (K): HA 3.922 3.922 4.123 -0.201 RESID 424 (K): CA 58.647 58.647 57.936 0.711 RESID 424 (K): CB 32.289 32.289 33.050 -0.761 RESID 424 (K): H 9.094 9.094 8.685 0.409 RESID 425 (R): N 116.206 116.206 116.041 0.165 RESID 425 (R): HA 4.270 4.270 4.576 -0.306 RESID 425 (R): CA 54.832 54.832 54.732 0.100 RESID 425 (R): CB 29.549 29.549 29.056 0.493 RESID 425 (R): H 7.825 7.825 7.643 0.182 RESID 426 (C): N 123.387 123.387 121.369 2.018 RESID 426 (C): HA 3.867 3.867 4.477 -0.610 RESID 426 (C): CA 62.205 62.205 60.407 1.798 RESID 426 (C): CB 30.940 30.940 28.823 2.117 RESID 426 (C): H 7.273 7.273 8.441 -1.168 RESID 427 (K): N 128.443 128.443 127.738 0.705 RESID 427 (K): HA 4.299 4.299 4.181 0.118 RESID 427 (K): CA 57.047 57.047 55.683 1.364 RESID 427 (K): CB 33.275 33.275 32.041 1.234 RESID 427 (K): H 8.525 8.525 8.485 0.040 RESID 428 (Y): N 123.059 123.059 115.538 7.521 RESID 428 (Y): HA 4.569 4.569 4.606 -0.037 RESID 428 (Y): CA 58.470 58.470 56.518 1.952 RESID 428 (Y): CB 39.830 39.830 41.622 -1.792 RESID 428 (Y): H 8.066 8.066 7.458 0.608 RESID 429 (R): N 116.840 116.840 117.721 -0.881 RESID 429 (R): HA 4.429 4.429 4.535 -0.106 RESID 429 (R): CA 58.979 58.979 55.276 3.703 RESID 429 (R): CB 33.073 33.073 31.899 1.174 RESID 429 (R): H 8.275 8.275 8.541 -0.266 RESID 430 (H): N 117.522 117.522 118.791 -1.269 RESID 430 (H): HA 4.553 4.553 4.856 -0.303 RESID 430 (H): CA 56.912 56.912 55.191 1.721 RESID 430 (H): CB 30.715 30.715 33.679 -2.964 RESID 430 (H): H 8.154 8.154 8.827 -0.673 RESID 431 (A): N 126.087 126.087 126.557 -0.470 RESID 431 (A): HA 4.106 4.106 4.509 -0.403 RESID 431 (A): CA 51.833 51.833 52.082 -0.249 RESID 431 (A): CB 18.291 18.291 19.332 -1.041 RESID 431 (A): H 8.061 8.061 8.735 -0.674 RESID 432 (R): N 121.538 121.538 122.742 -1.204 RESID 432 (R): HA 4.280 4.280 4.574 -0.294 RESID 432 (R): CA 55.492 55.492 56.055 -0.563 RESID 432 (R): CB 31.353 31.353 30.619 0.734 RESID 432 (R): H 8.630 8.630 8.911 -0.281 RESID 433 (S): N 112.439 112.439 114.625 -2.186 RESID 433 (S): HA 4.463 4.463 4.546 -0.083 RESID 433 (S): CA 56.566 56.566 57.267 -0.701 RESID 433 (S): CB 64.803 64.803 65.521 -0.718 RESID 433 (S): H 7.450 7.450 7.803 -0.353 RESID 434 (H): N 121.494 121.494 118.010 3.484 RESID 434 (H): HA 4.279 4.279 4.517 -0.238 RESID 434 (H): CA 56.955 56.955 55.285 1.670 RESID 434 (H): CB 29.834 29.834 29.012 0.822 RESID 434 (H): H 8.132 8.132 8.384 -0.252 RESID 435 (I): N 123.851 123.851 123.642 0.209 RESID 435 (I): HA 3.506 3.506 3.824 -0.318 RESID 435 (I): CA 61.345 61.345 59.244 2.101 RESID 435 (I): CB 37.765 37.765 36.566 1.199 RESID 435 (I): H 7.858 7.858 7.966 -0.108 RESID 436 (M): N 125.294 125.294 123.372 1.922 RESID 436 (M): HA 4.050 4.050 4.636 -0.586 RESID 436 (M): CA 54.733 54.733 55.842 -1.109 RESID 436 (M): CB 31.934 31.934 33.816 -1.881 RESID 436 (M): H 8.317 8.317 8.154 0.163 RESID 437 (C): N 127.958 127.958 119.376 8.582 RESID 437 (C): HA 3.389 3.389 5.073 -1.684 RESID 437 (C): CA 61.544 61.544 58.299 3.245 RESID 437 (C): CB 31.325 31.325 29.709 1.616 RESID 437 (C): H 9.255 9.255 8.369 0.886 RESID 438 (R): N 131.582 131.582 126.715 4.867 RESID 438 (R): HA 3.887 3.887 4.172 -0.285 RESID 438 (R): CA 59.466 59.466 58.799 0.667 RESID 438 (R): CB 30.251 30.251 30.113 0.138 RESID 438 (R): H 8.645 8.645 9.139 -0.494 RESID 439 (E): N 117.530 117.530 118.505 -0.975 RESID 439 (E): HA 4.284 4.284 4.301 -0.017 RESID 439 (E): CA 57.440 57.440 55.944 1.496 RESID 439 (E): CB 30.295 30.295 29.663 0.632 RESID 439 (E): H 8.302 8.302 8.282 0.020 RESID 440 (G): N 107.589 107.589 108.730 -1.141 RESID 440 (G): CA 47.353 47.353 45.630 1.724 RESID 440 (G): H 7.518 7.518 7.997 -0.479 RESID 441 (A): N 126.673 126.673 125.647 1.026 RESID 441 (A): HA 4.180 4.180 4.105 0.075 RESID 441 (A): CA 53.717 53.717 52.967 0.750 RESID 441 (A): CB 19.127 19.127 18.635 0.492 RESID 441 (A): H 9.114 9.114 8.488 0.626 RESID 442 (N): N 113.951 113.951 117.052 -3.101 RESID 442 (N): HA 4.655 4.655 4.734 -0.079 RESID 442 (N): CA 52.940 52.940 53.010 -0.070 RESID 442 (N): CB 39.264 39.264 39.338 -0.074 RESID 442 (N): H 8.072 8.072 7.721 0.351 RESID 443 (C): N 122.245 122.245 119.760 2.485 RESID 443 (C): HA 4.070 4.070 4.245 -0.175 RESID 443 (C): CA 60.661 60.661 60.185 0.475 RESID 443 (C): CB 31.037 31.037 28.383 2.654 RESID 443 (C): H 7.237 7.237 7.260 -0.023 RESID 444 (T): N 120.684 120.684 116.398 4.286 RESID 444 (T): HA 4.411 4.411 4.326 0.085 RESID 444 (T): CA 61.110 61.110 61.841 -0.731 RESID 444 (T): CB 68.937 68.937 68.459 0.478 RESID 444 (T): H 9.033 9.033 8.359 0.674 RESID 445 (R): N 123.977 123.977 121.300 2.677 RESID 445 (R): HA 4.329 4.329 4.505 -0.176 RESID 445 (R): CA 56.416 56.416 55.292 1.124 RESID 445 (R): CB 30.604 30.604 32.638 -2.034 RESID 445 (R): H 7.927 7.927 7.546 0.381 RESID 446 (I): N 132.203 132.203 123.488 8.715 RESID 446 (I): HA 3.609 3.609 4.292 -0.683 RESID 446 (I): CA 63.023 63.023 61.796 1.227 RESID 446 (I): CB 38.463 38.463 38.683 -0.220 RESID 446 (I): H 9.010 9.010 8.556 0.454 RESID 447 (D): N 116.309 116.309 119.333 -3.024 RESID 447 (D): HA 4.555 4.555 4.665 -0.110 RESID 447 (D): CA 52.727 52.727 53.353 -0.626 RESID 447 (D): CB 40.177 40.177 40.170 0.007 RESID 447 (D): H 8.191 8.191 8.059 0.132 RESID 448 (C): N 121.173 121.173 119.685 1.488 RESID 448 (C): HA 3.913 3.913 4.389 -0.476 RESID 448 (C): CA 62.082 62.082 59.495 2.587 RESID 448 (C): CB 31.510 31.510 27.347 4.163 RESID 448 (C): H 7.113 7.113 8.022 -0.909 RESID 449 (L): N 128.150 128.150 128.581 -0.431 RESID 449 (L): HA 4.657 4.657 4.720 -0.062 RESID 449 (L): CA 55.144 55.144 54.459 0.685 RESID 449 (L): CB 43.004 43.004 41.573 1.431 RESID 449 (L): H 8.451 8.451 8.403 0.048 RESID 450 (F): N 120.646 120.646 119.347 1.299 RESID 450 (F): HA 4.527 4.527 4.960 -0.433 RESID 450 (F): CA 58.198 58.198 54.385 3.813 RESID 450 (F): CB 39.901 39.901 41.463 -1.562 RESID 450 (F): H 8.390 8.390 7.526 0.864 RESID 451 (G): N 104.118 104.118 109.069 -4.951 RESID 451 (G): CA 47.675 47.675 44.703 2.972 RESID 451 (G): H 8.643 8.643 8.149 0.494 RESID 452 (H): N 119.710 119.710 124.165 -4.455 RESID 452 (H): HA 4.725 4.725 4.797 -0.072 RESID 452 (H): CA 54.408 54.408 52.687 1.721 RESID 452 (H): CB 29.515 29.515 31.985 -2.470 RESID 452 (H): H 6.951 6.951 8.196 -1.245 RESID 453 (P): HA 4.291 4.291 4.411 -0.120 RESID 453 (P): CA 63.872 63.872 63.160 0.712 RESID 453 (P): CB 32.724 32.724 32.777 -0.053 RESID 454 (I): N 122.942 122.942 118.376 4.566 RESID 454 (I): HA 3.787 3.787 4.264 -0.477 RESID 454 (I): CA 61.010 61.010 60.096 0.914 RESID 454 (I): CB 40.204 40.204 42.955 -2.751 RESID 454 (I): H 8.189 8.189 7.973 0.216 RESID 455 (N): N 128.496 128.496 123.788 4.708 RESID 455 (N): HA 4.641 4.641 4.692 -0.051 RESID 455 (N): CA 52.832 52.832 53.601 -0.769 RESID 455 (N): CB 36.969 36.969 38.053 -1.084 RESID 455 (N): H 8.791 8.791 8.787 0.003 RESID 456 (E): N 120.059 120.059 123.038 -2.979 RESID 456 (E): HA 4.318 4.318 4.402 -0.084 RESID 456 (E): CA 55.588 55.588 55.163 0.425 RESID 456 (E): CB 33.826 33.826 34.058 -0.232 RESID 456 (E): H 8.177 8.177 7.957 0.220 RESID 457 (D): N 124.404 124.404 122.569 1.835 RESID 457 (D): HA 4.446 4.446 5.259 -0.813 RESID 457 (D): CA 55.594 55.594 53.240 2.354 RESID 457 (D): CB 41.033 41.033 41.264 -0.231 RESID 457 (D): H 8.923 8.923 8.412 0.511 RESID 458 (C): N 125.765 125.765 123.927 1.838 RESID 458 (C): HA 3.360 3.360 4.314 -0.954 RESID 458 (C): CA 61.284 61.284 59.951 1.333 RESID 458 (C): CB 31.125 31.125 29.098 2.027 RESID 458 (C): H 9.113 9.113 7.981 1.132 RESID 459 (R): N 130.790 130.790 123.668 7.122 RESID 459 (R): HA 3.875 3.875 4.263 -0.388 RESID 459 (R): CA 58.610 58.610 57.886 0.724 RESID 459 (R): CB 29.566 29.566 29.888 -0.322 RESID 459 (R): H 8.601 8.601 8.724 -0.123 RESID 460 (F): N 119.175 119.175 119.124 0.051 RESID 460 (F): HA 4.560 4.560 4.383 0.177 RESID 460 (F): CA 58.367 58.367 59.318 -0.951 RESID 460 (F): CB 39.049 39.049 40.012 -0.963 RESID 460 (F): H 8.589 8.589 7.863 0.726 RESID 461 (G): N 107.317 107.317 106.139 1.178 RESID 461 (G): CA 47.253 47.253 45.242 2.011 RESID 461 (G): H 7.386 7.386 8.505 -1.119 RESID 462 (V): N 120.829 120.829 118.848 1.981 RESID 462 (V): HA 3.674 3.674 4.277 -0.603 RESID 462 (V): CA 64.142 64.142 62.433 1.709 RESID 462 (V): CB 32.275 32.275 31.964 0.311 RESID 462 (V): H 8.881 8.881 8.364 0.517 RESID 463 (N): N 114.923 114.923 117.077 -2.154 RESID 463 (N): HA 4.667 4.667 4.710 -0.043 RESID 463 (N): CA 53.316 53.316 54.115 -0.799 RESID 463 (N): CB 39.355 39.355 39.141 0.214 RESID 463 (N): H 7.819 7.819 7.979 -0.160 RESID 464 (C): N 121.670 121.670 120.387 1.283 RESID 464 (C): HA 3.770 3.770 3.791 -0.021 RESID 464 (C): CA 61.725 61.725 59.985 1.740 RESID 464 (C): CB 30.891 30.891 26.416 4.475 RESID 464 (C): H 7.049 7.049 8.122 -1.073 RESID 465 (K): N 131.072 131.072 126.020 5.052 RESID 465 (K): HA 4.312 4.312 4.356 -0.044 RESID 465 (K): CA 55.230 55.230 55.777 -0.547 RESID 465 (K): CB 32.794 32.794 32.230 0.564 RESID 465 (K): H 8.836 8.836 8.155 0.681 RESID 466 (N): N 119.130 119.130 116.827 2.303 RESID 466 (N): HA 4.596 4.596 4.524 0.072 RESID 466 (N): CA 52.210 52.210 51.649 0.561 RESID 466 (N): CB 38.827 38.827 39.756 -0.929 RESID 466 (N): H 7.660 7.660 7.422 0.238 RESID 467 (I): N 125.111 125.111 119.552 5.559 RESID 467 (I): HA 3.539 3.539 4.191 -0.652 RESID 467 (I): CA 64.493 64.493 61.036 3.457 RESID 467 (I): CB 38.068 38.068 38.268 -0.200 RESID 467 (I): H 8.475 8.475 7.813 0.662 RESID 468 (Y): N 118.920 118.920 117.468 1.452 RESID 468 (Y): HA 4.538 4.538 4.779 -0.241 RESID 468 (Y): CA 57.003 57.003 55.177 1.826 RESID 468 (Y): CB 37.716 37.716 36.812 0.904 RESID 468 (Y): H 7.462 7.462 7.050 0.412 RESID 469 (C): N 122.658 122.658 121.426 1.232 RESID 469 (C): HA 4.009 4.009 4.573 -0.564 RESID 469 (C): CA 62.039 62.039 58.129 3.910 RESID 469 (C): CB 31.455 31.455 28.402 3.053 RESID 469 (C): H 7.305 7.305 8.226 -0.921 RESID 470 (L): N 130.238 130.238 126.385 3.853 RESID 470 (L): HA 4.353 4.353 4.385 -0.032 RESID 470 (L): CA 55.947 55.947 54.339 1.608 RESID 470 (L): CB 42.125 42.125 41.391 0.734 RESID 470 (L): H 9.002 9.002 8.419 0.583 RESID 471 (F): N 120.946 120.946 118.667 2.279 RESID 471 (F): HA 4.576 4.576 4.602 -0.026 RESID 471 (F): CA 59.242 59.242 55.232 4.010 RESID 471 (F): CB 39.865 39.865 40.889 -1.024 RESID 471 (F): H 8.519 8.519 7.086 1.433 RESID 472 (R): N 116.975 116.975 119.905 -2.930 RESID 472 (R): HA 4.331 4.331 4.362 -0.031 RESID 472 (R): CA 56.933 56.933 53.914 3.018 RESID 472 (R): CB 31.822 31.822 31.282 0.540 RESID 472 (R): H 8.417 8.417 8.912 -0.495 RESID 473 (H): N 118.809 118.809 122.490 -3.681 RESID 473 (H): HA 4.991 4.991 4.845 0.146 RESID 473 (H): CA 55.311 55.311 53.773 1.538 RESID 473 (H): CB 30.613 30.613 30.672 -0.059 RESID 473 (H): H 8.499 8.499 8.375 0.124 RESID 474 (P): HA 4.742 4.742 4.554 0.188 RESID 474 (P): CA 61.250 61.250 62.040 -0.790 RESID 474 (P): CB 30.743 30.743 31.191 -0.448 RESID 475 (P): HA 4.279 4.279 4.367 -0.088 RESID 475 (P): CA 63.941 63.941 63.535 0.406 RESID 475 (P): CB 32.122 32.122 31.401 0.722 RESID 476 (G): N 106.525 106.525 112.094 -5.569 RESID 476 (G): CA 45.142 45.142 44.828 0.314 RESID 476 (G): H 8.359 8.359 8.809 -0.450 RESID 477 (R): N 121.516 121.516 119.462 2.054 RESID 477 (R): HA 4.223 4.223 4.456 -0.233 RESID 477 (R): CA 57.021 57.021 55.623 1.398 RESID 477 (R): CB 31.388 31.388 31.539 -0.151 RESID 477 (R): H 7.255 7.255 7.731 -0.476 RESID 478 (V): N 128.411 128.411 117.670 10.741 RESID 478 (V): HA 4.054 4.054 4.235 -0.181 RESID 478 (V): CA 61.925 61.925 62.288 -0.363 RESID 478 (V): CB 33.788 33.788 33.545 0.243 RESID 478 (V): H 8.569 8.569 8.250 0.319 RESID 479 (L): N 127.195 127.195 122.206 4.989 RESID 479 (L): HA 4.462 4.462 4.830 -0.368 RESID 479 (L): CA 52.474 52.474 52.573 -0.099 RESID 479 (L): CB 42.068 42.068 44.683 -2.615 RESID 479 (L): H 8.338 8.338 8.433 -0.095 RESID 480 (P): HA 4.251 4.251 4.476 -0.225 RESID 480 (P): CA 63.072 63.072 62.860 0.212 RESID 480 (P): CB 32.313 32.313 32.124 0.189 RESID 481 (E): N 120.828 120.828 122.549 -1.721 RESID 481 (E): HA 4.089 4.089 4.473 -0.384 RESID 481 (E): CA 56.521 56.521 55.897 0.624 RESID 481 (E): CB 31.032 31.032 31.312 -0.280 RESID 481 (E): H 8.328 8.328 8.444 -0.116 RESID 482 (K): N 123.778 123.778 123.598 0.180 RESID 482 (K): HA 4.166 4.166 4.581 -0.415 RESID 482 (K): CA 56.581 56.581 56.406 0.175 RESID 482 (K): CB 33.279 33.279 33.243 0.036 RESID 482 (K): H 8.332 8.332 8.617 -0.285 N HA C CA CB H RESID 406 (L): 1.111 -0.258 ----- 1.105 -1.937 0.539 RESID 407 (G): 1.550 ----- ----- 1.158 ----- 0.253 RESID 408 (S): -3.462 -0.260 ----- 0.637 -0.476 -0.206 RESID 409 (E): 3.411 0.057 ----- -0.262 1.709 0.090 RESID 410 (K): -0.547 -0.066 ----- 0.141 1.025 -0.236 RESID 411 (S): 0.139 -0.014 ----- -0.474 0.623 0.488 RESID 412 (L): 0.735 -0.662 ----- 1.785 2.338 -0.097 RESID 413 (E): 2.907 -0.705 ----- 2.570 -2.006 0.431 RESID 414 (Q): 5.314 -1.021 ----- 0.773 -1.589 -0.054 RESID 415 (C): 4.366 -0.547 ----- 0.285 1.987 0.887 RESID 416 (K): 7.406 -0.730 ----- 1.709 0.041 -0.195 RESID 417 (F): 0.855 -0.019 ----- 0.990 -0.779 0.906 RESID 418 (G): -1.785 ----- ----- 2.095 ----- -0.838 RESID 419 (T): 1.192 -0.439 ----- 1.730 0.737 0.247 RESID 420 (H): -3.098 0.027 ----- -0.735 -1.075 -0.053 RESID 421 (C): 1.794 -0.788 ----- 2.904 3.550 -1.233 RESID 422 (T): -2.734 -0.166 ----- 0.330 1.260 0.105 RESID 423 (N): 1.846 -0.162 ----- -0.210 -2.007 -0.077 RESID 424 (K): 3.781 -0.201 ----- 0.711 -0.761 0.409 RESID 425 (R): 0.165 -0.306 ----- 0.100 0.493 0.182 RESID 426 (C): 2.018 -0.610 ----- 1.798 2.117 -1.168 RESID 427 (K): 0.705 0.118 ----- 1.364 1.234 0.040 RESID 428 (Y): 7.521 -0.037 ----- 1.952 -1.792 0.608 RESID 429 (R): -0.881 -0.106 ----- 3.703 1.174 -0.266 RESID 430 (H): -1.269 -0.303 ----- 1.721 -2.964 -0.673 RESID 431 (A): -0.470 -0.403 ----- -0.249 -1.041 -0.674 RESID 432 (R): -1.204 -0.294 ----- -0.563 0.734 -0.281 RESID 433 (S): -2.186 -0.083 ----- -0.701 -0.718 -0.353 RESID 434 (H): 3.484 -0.238 ----- 1.670 0.822 -0.252 RESID 435 (I): 0.209 -0.318 ----- 2.101 1.199 -0.108 RESID 436 (M): 1.922 -0.586 ----- -1.109 -1.881 0.163 RESID 437 (C): 8.582 -1.684 ----- 3.245 1.616 0.886 RESID 438 (R): 4.867 -0.285 ----- 0.667 0.138 -0.494 RESID 439 (E): -0.975 -0.017 ----- 1.496 0.632 0.020 RESID 440 (G): -1.141 ----- ----- 1.724 ----- -0.479 RESID 441 (A): 1.026 0.075 ----- 0.750 0.492 0.626 RESID 442 (N): -3.101 -0.079 ----- -0.070 -0.074 0.351 RESID 443 (C): 2.485 -0.175 ----- 0.475 2.654 -0.023 RESID 444 (T): 4.286 0.085 ----- -0.731 0.478 0.674 RESID 445 (R): 2.677 -0.176 ----- 1.124 -2.034 0.381 RESID 446 (I): 8.715 -0.683 ----- 1.227 -0.220 0.454 RESID 447 (D): -3.024 -0.110 ----- -0.626 0.007 0.132 RESID 448 (C): 1.488 -0.476 ----- 2.587 4.163 -0.909 RESID 449 (L): -0.431 -0.062 ----- 0.685 1.431 0.048 RESID 450 (F): 1.299 -0.433 ----- 3.813 -1.562 0.864 RESID 451 (G): -4.951 ----- ----- 2.972 ----- 0.494 RESID 452 (H): -4.455 -0.072 ----- 1.721 -2.470 -1.245 RESID 453 (P): ----- -0.120 ----- 0.712 -0.053 ----- RESID 454 (I): 4.566 -0.477 ----- 0.914 -2.751 0.216 RESID 455 (N): 4.708 -0.051 ----- -0.769 -1.084 0.003 RESID 456 (E): -2.979 -0.084 ----- 0.425 -0.232 0.220 RESID 457 (D): 1.835 -0.813 ----- 2.354 -0.231 0.511 RESID 458 (C): 1.838 -0.954 ----- 1.333 2.027 1.132 RESID 459 (R): 7.122 -0.388 ----- 0.724 -0.322 -0.123 RESID 460 (F): 0.051 0.177 ----- -0.951 -0.963 0.726 RESID 461 (G): 1.178 ----- ----- 2.011 ----- -1.119 RESID 462 (V): 1.981 -0.603 ----- 1.709 0.311 0.517 RESID 463 (N): -2.154 -0.043 ----- -0.799 0.214 -0.160 RESID 464 (C): 1.283 -0.021 ----- 1.740 4.475 -1.073 RESID 465 (K): 5.052 -0.044 ----- -0.547 0.564 0.681 RESID 466 (N): 2.303 0.072 ----- 0.561 -0.929 0.238 RESID 467 (I): 5.559 -0.652 ----- 3.457 -0.200 0.662 RESID 468 (Y): 1.452 -0.241 ----- 1.826 0.904 0.412 RESID 469 (C): 1.232 -0.564 ----- 3.910 3.053 -0.921 RESID 470 (L): 3.853 -0.032 ----- 1.608 0.734 0.583 RESID 471 (F): 2.279 -0.026 ----- 4.010 -1.024 1.433 RESID 472 (R): -2.930 -0.031 ----- 3.018 0.540 -0.495 RESID 473 (H): -3.681 0.146 ----- 1.538 -0.059 0.124 RESID 474 (P): ----- 0.188 ----- -0.790 -0.448 ----- RESID 475 (P): ----- -0.088 ----- 0.406 0.722 ----- RESID 476 (G): -5.569 ----- ----- 0.314 ----- -0.450 RESID 477 (R): 2.054 -0.233 ----- 1.398 -0.151 -0.476 RESID 478 (V): 10.741 -0.181 ----- -0.363 0.243 0.319 RESID 479 (L): 4.989 -0.368 ----- -0.099 -2.615 -0.095 RESID 480 (P): ----- -0.225 ----- 0.212 0.189 ----- RESID 481 (E): -1.721 -0.384 ----- 0.624 -0.280 -0.116 RESID 482 (K): 0.180 -0.415 ----- 0.175 0.036 -0.285 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 73 Average Difference: -1.334 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 84 Average Difference: 0.222 +/- 0.343 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: 1.642 ppm Count: 78 Average Difference: -1.043 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 72 Average Difference: -0.140 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 73 Average Difference: -0.039 +/- 0.578 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 405 (P): HA 4.356 4.356 4.929 -0.573 RESID 405 (P): CA 63.329 63.329 62.503 0.826 RESID 405 (P): CB 32.603 32.603 34.068 -1.465 RESID 406 (L): N 122.497 122.497 123.301 -0.804 RESID 406 (L): HA 4.231 4.231 4.634 -0.403 RESID 406 (L): CA 55.838 55.838 55.232 0.606 RESID 406 (L): CB 42.529 42.529 42.763 -0.234 RESID 406 (L): H 8.571 8.571 8.349 0.222 RESID 407 (G): N 110.132 110.132 108.891 1.241 RESID 407 (G): CA 45.746 45.746 44.709 1.037 RESID 407 (G): H 8.504 8.504 8.330 0.174 RESID 408 (S): N 114.820 114.820 113.557 1.263 RESID 408 (S): HA 4.321 4.321 4.576 -0.255 RESID 408 (S): CA 58.629 58.629 57.344 1.285 RESID 408 (S): CB 64.171 64.171 64.863 -0.692 RESID 408 (S): H 8.087 8.087 8.031 0.056 RESID 409 (E): N 122.539 122.539 119.564 2.975 RESID 409 (E): HA 4.137 4.137 4.486 -0.349 RESID 409 (E): CA 57.076 57.076 56.632 0.444 RESID 409 (E): CB 30.420 30.420 29.337 1.083 RESID 409 (E): H 8.483 8.483 8.466 0.017 RESID 410 (K): N 120.141 120.141 121.139 -0.998 RESID 410 (K): HA 4.332 4.332 4.433 -0.101 RESID 410 (K): CA 56.279 56.279 56.318 -0.039 RESID 410 (K): CB 33.875 33.875 32.810 1.065 RESID 410 (K): H 7.997 7.997 8.124 -0.127 RESID 411 (S): N 114.672 114.672 115.555 -0.883 RESID 411 (S): HA 4.542 4.542 4.704 -0.162 RESID 411 (S): CA 56.092 56.092 56.747 -0.655 RESID 411 (S): CB 65.009 65.009 64.203 0.807 RESID 411 (S): H 8.214 8.214 7.561 0.653 RESID 412 (L): N 122.535 122.535 122.197 0.338 RESID 412 (L): HA 3.938 3.938 4.548 -0.610 RESID 412 (L): CA 55.495 55.495 53.919 1.576 RESID 412 (L): CB 42.864 42.864 41.535 1.329 RESID 412 (L): H 8.487 8.487 8.560 -0.073 RESID 413 (E): N 121.582 121.582 118.952 2.630 RESID 413 (E): HA 3.804 3.804 4.606 -0.802 RESID 413 (E): CA 57.749 57.749 55.052 2.697 RESID 413 (E): CB 29.807 29.807 32.235 -2.428 RESID 413 (E): H 8.483 8.483 8.170 0.313 RESID 414 (Q): N 124.052 124.052 118.881 5.171 RESID 414 (Q): HA 3.768 3.768 4.868 -1.100 RESID 414 (Q): CA 55.415 55.415 54.711 0.705 RESID 414 (Q): CB 29.918 29.918 31.916 -1.998 RESID 414 (Q): H 8.475 8.475 8.550 -0.075 RESID 415 (C): N 129.067 129.067 123.573 5.494 RESID 415 (C): HA 3.668 3.668 4.163 -0.495 RESID 415 (C): CA 61.173 61.173 60.685 0.488 RESID 415 (C): CB 30.342 30.342 28.555 1.787 RESID 415 (C): H 9.290 9.290 8.512 0.778 RESID 416 (K): N 129.282 129.282 121.791 7.491 RESID 416 (K): HA 3.814 3.814 4.734 -0.920 RESID 416 (K): CA 58.772 58.772 57.309 1.463 RESID 416 (K): CB 32.186 32.186 32.572 -0.386 RESID 416 (K): H 8.623 8.623 8.701 -0.078 RESID 417 (F): N 119.338 119.338 119.615 -0.277 RESID 417 (F): HA 4.613 4.613 4.239 0.374 RESID 417 (F): CA 58.971 58.971 59.358 -0.387 RESID 417 (F): CB 39.352 39.352 39.545 -0.193 RESID 417 (F): H 8.603 8.603 7.829 0.774 RESID 418 (G): N 107.206 107.206 106.620 0.586 RESID 418 (G): CA 47.937 47.937 45.948 1.989 RESID 418 (G): H 7.472 7.472 8.560 -1.088 RESID 419 (T): N 117.234 117.234 117.756 -0.522 RESID 419 (T): HA 4.002 4.002 4.423 -0.420 RESID 419 (T): CA 63.842 63.842 62.464 1.378 RESID 419 (T): CB 68.778 68.778 68.334 0.444 RESID 419 (T): H 8.740 8.740 8.584 0.156 RESID 420 (H): N 118.028 118.028 116.095 1.933 RESID 420 (H): HA 4.581 4.581 4.857 -0.276 RESID 420 (H): CA 55.612 55.612 53.937 1.675 RESID 420 (H): CB 29.751 29.751 28.433 1.318 RESID 420 (H): H 8.059 8.059 7.370 0.689 RESID 421 (C): N 122.824 122.824 122.137 0.687 RESID 421 (C): HA 3.849 3.849 4.177 -0.328 RESID 421 (C): CA 61.733 61.733 60.848 0.885 RESID 421 (C): CB 30.570 30.570 27.811 2.759 RESID 421 (C): H 7.288 7.288 8.339 -1.051 RESID 422 (T): N 119.018 119.018 120.781 -1.763 RESID 422 (T): HA 4.348 4.348 4.476 -0.128 RESID 422 (T): CA 61.292 61.292 61.168 0.124 RESID 422 (T): CB 69.612 69.612 68.458 1.154 RESID 422 (T): H 8.435 8.435 8.026 0.409 RESID 423 (N): N 121.923 121.923 119.833 2.090 RESID 423 (N): HA 4.690 4.690 4.857 -0.167 RESID 423 (N): CA 52.203 52.203 52.750 -0.547 RESID 423 (N): CB 38.747 38.747 40.934 -2.187 RESID 423 (N): H 7.924 7.924 7.847 0.077 RESID 424 (K): N 127.775 127.775 122.939 4.836 RESID 424 (K): HA 3.922 3.922 4.093 -0.171 RESID 424 (K): CA 58.647 58.647 58.078 0.569 RESID 424 (K): CB 32.289 32.289 32.901 -0.612 RESID 424 (K): H 9.094 9.094 8.671 0.423 RESID 425 (R): N 116.206 116.206 116.844 -0.638 RESID 425 (R): HA 4.270 4.270 4.571 -0.301 RESID 425 (R): CA 54.832 54.832 55.092 -0.260 RESID 425 (R): CB 29.549 29.549 30.080 -0.531 RESID 425 (R): H 7.825 7.825 7.760 0.065 RESID 426 (C): N 123.387 123.387 121.177 2.210 RESID 426 (C): HA 3.867 3.867 4.458 -0.591 RESID 426 (C): CA 62.205 62.205 59.852 2.353 RESID 426 (C): CB 30.940 30.940 28.829 2.111 RESID 426 (C): H 7.273 7.273 8.259 -0.986 RESID 427 (K): N 128.443 128.443 128.490 -0.047 RESID 427 (K): HA 4.299 4.299 4.161 0.138 RESID 427 (K): CA 57.047 57.047 55.175 1.872 RESID 427 (K): CB 33.275 33.275 31.680 1.595 RESID 427 (K): H 8.525 8.525 8.511 0.014 RESID 428 (Y): N 123.059 123.059 116.048 7.011 RESID 428 (Y): HA 4.569 4.569 4.488 0.081 RESID 428 (Y): CA 58.470 58.470 56.739 1.730 RESID 428 (Y): CB 39.830 39.830 41.250 -1.420 RESID 428 (Y): H 8.066 8.066 7.179 0.887 RESID 429 (R): N 116.840 116.840 118.655 -1.815 RESID 429 (R): HA 4.429 4.429 4.447 -0.018 RESID 429 (R): CA 58.979 58.979 54.963 4.016 RESID 429 (R): CB 33.073 33.073 32.027 1.046 RESID 429 (R): H 8.275 8.275 8.652 -0.377 RESID 430 (H): N 117.522 117.522 120.170 -2.648 RESID 430 (H): HA 4.553 4.553 4.839 -0.286 RESID 430 (H): CA 56.912 56.912 54.920 1.992 RESID 430 (H): CB 30.715 30.715 32.868 -2.153 RESID 430 (H): H 8.154 8.154 8.698 -0.544 RESID 431 (A): N 126.087 126.087 126.898 -0.811 RESID 431 (A): HA 4.106 4.106 4.359 -0.253 RESID 431 (A): CA 51.833 51.833 52.328 -0.495 RESID 431 (A): CB 18.291 18.291 19.206 -0.915 RESID 431 (A): H 8.061 8.061 8.691 -0.630 RESID 432 (R): N 121.538 121.538 122.292 -0.754 RESID 432 (R): HA 4.280 4.280 4.573 -0.293 RESID 432 (R): CA 55.492 55.492 56.080 -0.587 RESID 432 (R): CB 31.353 31.353 30.744 0.609 RESID 432 (R): H 8.630 8.630 8.842 -0.212 RESID 433 (S): N 112.439 112.439 113.909 -1.470 RESID 433 (S): HA 4.463 4.463 4.457 0.006 RESID 433 (S): CA 56.566 56.566 57.414 -0.848 RESID 433 (S): CB 64.803 64.803 64.359 0.444 RESID 433 (S): H 7.450 7.450 7.691 -0.241 RESID 434 (H): N 121.494 121.494 121.934 -0.440 RESID 434 (H): HA 4.279 4.279 4.357 -0.078 RESID 434 (H): CA 56.955 56.955 54.585 2.370 RESID 434 (H): CB 29.834 29.834 26.945 2.889 RESID 434 (H): H 8.132 8.132 8.456 -0.324 RESID 435 (I): N 123.851 123.851 123.460 0.391 RESID 435 (I): HA 3.506 3.506 3.878 -0.372 RESID 435 (I): CA 61.345 61.345 59.960 1.385 RESID 435 (I): CB 37.765 37.765 38.596 -0.831 RESID 435 (I): H 7.858 7.858 7.804 0.054 RESID 436 (M): N 125.294 125.294 125.140 0.154 RESID 436 (M): HA 4.050 4.050 4.828 -0.778 RESID 436 (M): CA 54.733 54.733 55.033 -0.300 RESID 436 (M): CB 31.934 31.934 33.062 -1.128 RESID 436 (M): H 8.317 8.317 8.108 0.209 RESID 437 (C): N 127.958 127.958 123.199 4.759 RESID 437 (C): HA 3.389 3.389 4.844 -1.455 RESID 437 (C): CA 61.544 61.544 59.438 2.106 RESID 437 (C): CB 31.325 31.325 29.583 1.742 RESID 437 (C): H 9.255 9.255 8.370 0.885 RESID 438 (R): N 131.582 131.582 126.771 4.811 RESID 438 (R): HA 3.887 3.887 4.173 -0.286 RESID 438 (R): CA 59.466 59.466 58.844 0.621 RESID 438 (R): CB 30.251 30.251 30.024 0.227 RESID 438 (R): H 8.645 8.645 9.097 -0.452 RESID 439 (E): N 117.530 117.530 117.836 -0.306 RESID 439 (E): HA 4.284 4.284 4.371 -0.087 RESID 439 (E): CA 57.440 57.440 56.044 1.396 RESID 439 (E): CB 30.295 30.295 29.463 0.832 RESID 439 (E): H 8.302 8.302 8.062 0.240 RESID 440 (G): N 107.589 107.589 108.928 -1.339 RESID 440 (G): CA 47.353 47.353 45.717 1.636 RESID 440 (G): H 7.518 7.518 8.048 -0.530 RESID 441 (A): N 126.673 126.673 125.480 1.193 RESID 441 (A): HA 4.180 4.180 4.208 -0.028 RESID 441 (A): CA 53.717 53.717 52.974 0.743 RESID 441 (A): CB 19.127 19.127 18.395 0.732 RESID 441 (A): H 9.114 9.114 8.478 0.636 RESID 442 (N): N 113.951 113.951 115.408 -1.457 RESID 442 (N): HA 4.655 4.655 4.784 -0.129 RESID 442 (N): CA 52.940 52.940 53.723 -0.783 RESID 442 (N): CB 39.264 39.264 39.816 -0.551 RESID 442 (N): H 8.072 8.072 7.773 0.299 RESID 443 (C): N 122.245 122.245 120.792 1.453 RESID 443 (C): HA 4.070 4.070 4.223 -0.153 RESID 443 (C): CA 60.661 60.661 60.257 0.404 RESID 443 (C): CB 31.037 31.037 27.966 3.071 RESID 443 (C): H 7.237 7.237 7.244 -0.007 RESID 444 (T): N 120.684 120.684 116.529 4.155 RESID 444 (T): HA 4.411 4.411 4.341 0.070 RESID 444 (T): CA 61.110 61.110 61.081 0.029 RESID 444 (T): CB 68.937 68.937 68.401 0.536 RESID 444 (T): H 9.033 9.033 8.253 0.780 RESID 445 (R): N 123.977 123.977 122.121 1.856 RESID 445 (R): HA 4.329 4.329 4.532 -0.203 RESID 445 (R): CA 56.416 56.416 54.856 1.560 RESID 445 (R): CB 30.604 30.604 32.152 -1.548 RESID 445 (R): H 7.927 7.927 7.287 0.640 RESID 446 (I): N 132.203 132.203 125.074 7.129 RESID 446 (I): HA 3.609 3.609 4.251 -0.642 RESID 446 (I): CA 63.023 63.023 62.386 0.637 RESID 446 (I): CB 38.463 38.463 38.683 -0.220 RESID 446 (I): H 9.010 9.010 8.693 0.317 RESID 447 (D): N 116.309 116.309 118.838 -2.529 RESID 447 (D): HA 4.555 4.555 4.648 -0.093 RESID 447 (D): CA 52.727 52.727 53.604 -0.877 RESID 447 (D): CB 40.177 40.177 40.246 -0.070 RESID 447 (D): H 8.191 8.191 8.092 0.099 RESID 448 (C): N 121.173 121.173 119.619 1.554 RESID 448 (C): HA 3.913 3.913 4.202 -0.289 RESID 448 (C): CA 62.082 62.082 59.699 2.383 RESID 448 (C): CB 31.510 31.510 26.947 4.563 RESID 448 (C): H 7.113 7.113 8.179 -1.066 RESID 449 (L): N 128.150 128.150 127.878 0.272 RESID 449 (L): HA 4.657 4.657 4.579 0.078 RESID 449 (L): CA 55.144 55.144 54.386 0.758 RESID 449 (L): CB 43.004 43.004 41.470 1.534 RESID 449 (L): H 8.451 8.451 8.249 0.202 RESID 450 (F): N 120.646 120.646 118.617 2.029 RESID 450 (F): HA 4.527 4.527 4.777 -0.250 RESID 450 (F): CA 58.198 58.198 54.450 3.748 RESID 450 (F): CB 39.901 39.901 41.482 -1.581 RESID 450 (F): H 8.390 8.390 7.073 1.317 RESID 451 (G): N 104.118 104.118 108.970 -4.852 RESID 451 (G): CA 47.675 47.675 45.086 2.589 RESID 451 (G): H 8.643 8.643 8.574 0.069 RESID 452 (H): N 119.710 119.710 124.871 -5.161 RESID 452 (H): HA 4.725 4.725 4.854 -0.129 RESID 452 (H): CA 54.408 54.408 52.873 1.535 RESID 452 (H): CB 29.515 29.515 32.031 -2.516 RESID 452 (H): H 6.951 6.951 8.207 -1.256 RESID 453 (P): HA 4.291 4.291 4.455 -0.164 RESID 453 (P): CA 63.872 63.872 63.119 0.753 RESID 453 (P): CB 32.724 32.724 32.625 0.099 RESID 454 (I): N 122.942 122.942 118.306 4.636 RESID 454 (I): HA 3.787 3.787 4.268 -0.481 RESID 454 (I): CA 61.010 61.010 60.045 0.965 RESID 454 (I): CB 40.204 40.204 42.883 -2.679 RESID 454 (I): H 8.189 8.189 7.970 0.219 RESID 455 (N): N 128.496 128.496 124.219 4.277 RESID 455 (N): HA 4.641 4.641 4.686 -0.045 RESID 455 (N): CA 52.832 52.832 53.674 -0.842 RESID 455 (N): CB 36.969 36.969 38.192 -1.223 RESID 455 (N): H 8.791 8.791 8.608 0.183 RESID 456 (E): N 120.059 120.059 122.148 -2.089 RESID 456 (E): HA 4.318 4.318 4.448 -0.130 RESID 456 (E): CA 55.588 55.588 55.056 0.532 RESID 456 (E): CB 33.826 33.826 34.082 -0.256 RESID 456 (E): H 8.177 8.177 8.282 -0.105 RESID 457 (D): N 124.404 124.404 121.942 2.462 RESID 457 (D): HA 4.446 4.446 5.144 -0.698 RESID 457 (D): CA 55.594 55.594 52.788 2.806 RESID 457 (D): CB 41.033 41.033 41.482 -0.449 RESID 457 (D): H 8.923 8.923 8.348 0.575 RESID 458 (C): N 125.765 125.765 124.230 1.535 RESID 458 (C): HA 3.360 3.360 4.440 -1.080 RESID 458 (C): CA 61.284 61.284 60.126 1.159 RESID 458 (C): CB 31.125 31.125 29.098 2.027 RESID 458 (C): H 9.113 9.113 8.174 0.939 RESID 459 (R): N 130.790 130.790 123.381 7.409 RESID 459 (R): HA 3.875 3.875 4.190 -0.315 RESID 459 (R): CA 58.610 58.610 58.036 0.574 RESID 459 (R): CB 29.566 29.566 30.022 -0.456 RESID 459 (R): H 8.601 8.601 8.809 -0.208 RESID 460 (F): N 119.175 119.175 118.447 0.728 RESID 460 (F): HA 4.560 4.560 4.433 0.127 RESID 460 (F): CA 58.367 58.367 59.139 -0.772 RESID 460 (F): CB 39.049 39.049 39.737 -0.688 RESID 460 (F): H 8.589 8.589 8.014 0.575 RESID 461 (G): N 107.317 107.317 106.322 0.995 RESID 461 (G): CA 47.253 47.253 45.324 1.929 RESID 461 (G): H 7.386 7.386 8.534 -1.148 RESID 462 (V): N 120.829 120.829 118.136 2.693 RESID 462 (V): HA 3.674 3.674 4.324 -0.650 RESID 462 (V): CA 64.142 64.142 62.646 1.496 RESID 462 (V): CB 32.275 32.275 31.904 0.372 RESID 462 (V): H 8.881 8.881 8.321 0.560 RESID 463 (N): N 114.923 114.923 117.868 -2.945 RESID 463 (N): HA 4.667 4.667 4.741 -0.074 RESID 463 (N): CA 53.316 53.316 53.730 -0.414 RESID 463 (N): CB 39.355 39.355 38.783 0.572 RESID 463 (N): H 7.819 7.819 8.294 -0.475 RESID 464 (C): N 121.670 121.670 121.071 0.599 RESID 464 (C): HA 3.770 3.770 3.796 -0.026 RESID 464 (C): CA 61.725 61.725 60.054 1.671 RESID 464 (C): CB 30.891 30.891 26.471 4.420 RESID 464 (C): H 7.049 7.049 8.222 -1.173 RESID 465 (K): N 131.072 131.072 126.341 4.731 RESID 465 (K): HA 4.312 4.312 4.364 -0.052 RESID 465 (K): CA 55.230 55.230 55.872 -0.642 RESID 465 (K): CB 32.794 32.794 32.329 0.465 RESID 465 (K): H 8.836 8.836 8.217 0.619 RESID 466 (N): N 119.130 119.130 117.195 1.935 RESID 466 (N): HA 4.596 4.596 4.469 0.127 RESID 466 (N): CA 52.210 52.210 52.093 0.117 RESID 466 (N): CB 38.827 38.827 39.491 -0.664 RESID 466 (N): H 7.660 7.660 7.545 0.115 RESID 467 (I): N 125.111 125.111 117.850 7.261 RESID 467 (I): HA 3.539 3.539 4.177 -0.638 RESID 467 (I): CA 64.493 64.493 60.846 3.647 RESID 467 (I): CB 38.068 38.068 37.989 0.079 RESID 467 (I): H 8.475 8.475 7.375 1.100 RESID 468 (Y): N 118.920 118.920 116.672 2.248 RESID 468 (Y): HA 4.538 4.538 4.731 -0.193 RESID 468 (Y): CA 57.003 57.003 54.476 2.527 RESID 468 (Y): CB 37.716 37.716 36.830 0.886 RESID 468 (Y): H 7.462 7.462 7.026 0.436 RESID 469 (C): N 122.658 122.658 121.355 1.303 RESID 469 (C): HA 4.009 4.009 4.550 -0.541 RESID 469 (C): CA 62.039 62.039 58.048 3.991 RESID 469 (C): CB 31.455 31.455 28.509 2.946 RESID 469 (C): H 7.305 7.305 8.225 -0.920 RESID 470 (L): N 130.238 130.238 126.705 3.533 RESID 470 (L): HA 4.353 4.353 4.507 -0.154 RESID 470 (L): CA 55.947 55.947 54.178 1.769 RESID 470 (L): CB 42.125 42.125 41.432 0.693 RESID 470 (L): H 9.002 9.002 8.378 0.624 RESID 471 (F): N 120.946 120.946 118.465 2.481 RESID 471 (F): HA 4.576 4.576 4.623 -0.047 RESID 471 (F): CA 59.242 59.242 55.164 4.078 RESID 471 (F): CB 39.865 39.865 40.604 -0.739 RESID 471 (F): H 8.519 8.519 7.086 1.433 RESID 472 (R): N 116.975 116.975 120.732 -3.757 RESID 472 (R): HA 4.331 4.331 4.359 -0.028 RESID 472 (R): CA 56.933 56.933 55.020 1.913 RESID 472 (R): CB 31.822 31.822 31.957 -0.135 RESID 472 (R): H 8.417 8.417 8.266 0.151 RESID 473 (H): N 118.809 118.809 121.783 -2.974 RESID 473 (H): HA 4.991 4.991 4.866 0.125 RESID 473 (H): CA 55.311 55.311 53.673 1.638 RESID 473 (H): CB 30.613 30.613 31.038 -0.425 RESID 473 (H): H 8.499 8.499 8.454 0.045 RESID 474 (P): HA 4.742 4.742 4.592 0.150 RESID 474 (P): CA 61.250 61.250 62.080 -0.830 RESID 474 (P): CB 30.743 30.743 31.264 -0.521 RESID 475 (P): HA 4.279 4.279 4.436 -0.157 RESID 475 (P): CA 63.941 63.941 63.122 0.819 RESID 475 (P): CB 32.122 32.122 31.650 0.472 RESID 476 (G): N 106.525 106.525 111.717 -5.192 RESID 476 (G): CA 45.142 45.142 44.810 0.332 RESID 476 (G): H 8.359 8.359 8.734 -0.375 RESID 477 (R): N 121.516 121.516 119.462 2.054 RESID 477 (R): HA 4.223 4.223 4.506 -0.283 RESID 477 (R): CA 57.021 57.021 55.541 1.480 RESID 477 (R): CB 31.388 31.388 31.748 -0.360 RESID 477 (R): H 7.255 7.255 7.785 -0.530 RESID 478 (V): N 128.411 128.411 118.032 10.379 RESID 478 (V): HA 4.054 4.054 4.387 -0.333 RESID 478 (V): CA 61.925 61.925 61.589 0.336 RESID 478 (V): CB 33.788 33.788 33.063 0.725 RESID 478 (V): H 8.569 8.569 8.403 0.166 RESID 479 (L): N 127.195 127.195 122.431 4.764 RESID 479 (L): HA 4.462 4.462 4.763 -0.301 RESID 479 (L): CA 52.474 52.474 52.494 -0.020 RESID 479 (L): CB 42.068 42.068 44.181 -2.113 RESID 479 (L): H 8.338 8.338 8.118 0.220 RESID 480 (P): HA 4.251 4.251 4.427 -0.176 RESID 480 (P): CA 63.072 63.072 63.011 0.061 RESID 480 (P): CB 32.313 32.313 31.791 0.522 RESID 481 (E): N 120.828 120.828 123.323 -2.495 RESID 481 (E): HA 4.089 4.089 4.460 -0.371 RESID 481 (E): CA 56.521 56.521 56.775 -0.254 RESID 481 (E): CB 31.032 31.032 31.048 -0.016 RESID 481 (E): H 8.328 8.328 8.556 -0.228 RESID 482 (K): N 123.778 123.778 123.780 -0.002 RESID 482 (K): HA 4.166 4.166 4.540 -0.374 RESID 482 (K): CA 56.581 56.581 56.584 -0.003 RESID 482 (K): CB 33.279 33.279 33.240 0.039 RESID 482 (K): H 8.332 8.332 8.474 -0.142 N HA C CA CB H RESID 406 (L): -0.804 -0.403 ----- 0.606 -0.234 0.222 RESID 407 (G): 1.241 ----- ----- 1.037 ----- 0.174 RESID 408 (S): 1.263 -0.255 ----- 1.285 -0.692 0.056 RESID 409 (E): 2.975 -0.349 ----- 0.444 1.083 0.017 RESID 410 (K): -0.998 -0.101 ----- -0.039 1.065 -0.127 RESID 411 (S): -0.883 -0.162 ----- -0.655 0.807 0.653 RESID 412 (L): 0.338 -0.610 ----- 1.576 1.329 -0.073 RESID 413 (E): 2.630 -0.802 ----- 2.697 -2.428 0.313 RESID 414 (Q): 5.171 -1.100 ----- 0.705 -1.998 -0.075 RESID 415 (C): 5.494 -0.495 ----- 0.488 1.787 0.778 RESID 416 (K): 7.491 -0.920 ----- 1.463 -0.386 -0.078 RESID 417 (F): -0.277 0.374 ----- -0.387 -0.193 0.774 RESID 418 (G): 0.586 ----- ----- 1.989 ----- -1.088 RESID 419 (T): -0.522 -0.420 ----- 1.378 0.444 0.156 RESID 420 (H): 1.933 -0.276 ----- 1.675 1.318 0.689 RESID 421 (C): 0.687 -0.328 ----- 0.885 2.759 -1.051 RESID 422 (T): -1.763 -0.128 ----- 0.124 1.154 0.409 RESID 423 (N): 2.090 -0.167 ----- -0.547 -2.187 0.077 RESID 424 (K): 4.836 -0.171 ----- 0.569 -0.612 0.423 RESID 425 (R): -0.638 -0.301 ----- -0.260 -0.531 0.065 RESID 426 (C): 2.210 -0.591 ----- 2.353 2.111 -0.986 RESID 427 (K): -0.047 0.138 ----- 1.872 1.595 0.014 RESID 428 (Y): 7.011 0.081 ----- 1.730 -1.420 0.887 RESID 429 (R): -1.815 -0.018 ----- 4.016 1.046 -0.377 RESID 430 (H): -2.648 -0.286 ----- 1.992 -2.153 -0.544 RESID 431 (A): -0.811 -0.253 ----- -0.495 -0.915 -0.630 RESID 432 (R): -0.754 -0.293 ----- -0.587 0.609 -0.212 RESID 433 (S): -1.470 0.006 ----- -0.848 0.444 -0.241 RESID 434 (H): -0.440 -0.078 ----- 2.370 2.889 -0.324 RESID 435 (I): 0.391 -0.372 ----- 1.385 -0.831 0.054 RESID 436 (M): 0.154 -0.778 ----- -0.300 -1.128 0.209 RESID 437 (C): 4.759 -1.455 ----- 2.106 1.742 0.885 RESID 438 (R): 4.811 -0.286 ----- 0.621 0.227 -0.452 RESID 439 (E): -0.306 -0.087 ----- 1.396 0.832 0.240 RESID 440 (G): -1.339 ----- ----- 1.636 ----- -0.530 RESID 441 (A): 1.193 -0.028 ----- 0.743 0.732 0.636 RESID 442 (N): -1.457 -0.129 ----- -0.783 -0.551 0.299 RESID 443 (C): 1.453 -0.153 ----- 0.404 3.071 -0.007 RESID 444 (T): 4.155 0.070 ----- 0.029 0.536 0.780 RESID 445 (R): 1.856 -0.203 ----- 1.560 -1.548 0.640 RESID 446 (I): 7.129 -0.642 ----- 0.637 -0.220 0.317 RESID 447 (D): -2.529 -0.093 ----- -0.877 -0.070 0.099 RESID 448 (C): 1.554 -0.289 ----- 2.383 4.563 -1.066 RESID 449 (L): 0.272 0.078 ----- 0.758 1.534 0.202 RESID 450 (F): 2.029 -0.250 ----- 3.748 -1.581 1.317 RESID 451 (G): -4.852 ----- ----- 2.589 ----- 0.069 RESID 452 (H): -5.161 -0.129 ----- 1.535 -2.516 -1.256 RESID 453 (P): ----- -0.164 ----- 0.753 0.099 ----- RESID 454 (I): 4.636 -0.481 ----- 0.965 -2.679 0.219 RESID 455 (N): 4.277 -0.045 ----- -0.842 -1.223 0.183 RESID 456 (E): -2.089 -0.130 ----- 0.532 -0.256 -0.105 RESID 457 (D): 2.462 -0.698 ----- 2.806 -0.449 0.575 RESID 458 (C): 1.535 -1.080 ----- 1.159 2.027 0.939 RESID 459 (R): 7.409 -0.315 ----- 0.574 -0.456 -0.208 RESID 460 (F): 0.728 0.127 ----- -0.772 -0.688 0.575 RESID 461 (G): 0.995 ----- ----- 1.929 ----- -1.148 RESID 462 (V): 2.693 -0.650 ----- 1.496 0.372 0.560 RESID 463 (N): -2.945 -0.074 ----- -0.414 0.572 -0.475 RESID 464 (C): 0.599 -0.026 ----- 1.671 4.420 -1.173 RESID 465 (K): 4.731 -0.052 ----- -0.642 0.465 0.619 RESID 466 (N): 1.935 0.127 ----- 0.117 -0.664 0.115 RESID 467 (I): 7.261 -0.638 ----- 3.647 0.079 1.100 RESID 468 (Y): 2.248 -0.193 ----- 2.527 0.886 0.436 RESID 469 (C): 1.303 -0.541 ----- 3.991 2.946 -0.920 RESID 470 (L): 3.533 -0.154 ----- 1.769 0.693 0.624 RESID 471 (F): 2.481 -0.047 ----- 4.078 -0.739 1.433 RESID 472 (R): -3.757 -0.028 ----- 1.913 -0.135 0.151 RESID 473 (H): -2.974 0.125 ----- 1.638 -0.425 0.045 RESID 474 (P): ----- 0.150 ----- -0.830 -0.521 ----- RESID 475 (P): ----- -0.157 ----- 0.819 0.472 ----- RESID 476 (G): -5.192 ----- ----- 0.332 ----- -0.375 RESID 477 (R): 2.054 -0.283 ----- 1.480 -0.360 -0.530 RESID 478 (V): 10.379 -0.333 ----- 0.336 0.725 0.166 RESID 479 (L): 4.764 -0.301 ----- -0.020 -2.113 0.220 RESID 480 (P): ----- -0.176 ----- 0.061 0.522 ----- RESID 481 (E): -2.495 -0.371 ----- -0.254 -0.016 -0.228 RESID 482 (K): -0.002 -0.374 ----- -0.003 0.039 -0.142 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 73 Average Difference: -1.271 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 84 Average Difference: 0.233 +/- 0.340 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: 1.600 ppm Count: 78 Average Difference: -1.008 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 72 Average Difference: -0.189 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 73 Average Difference: -0.068 +/- 0.596 ppm