For BMRB entry 25560: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.387 0.119 RESID 359 (A): CA 51.578 51.578 51.931 -0.353 RESID 359 (A): CB 18.908 18.908 19.976 -1.068 RESID 360 (I): HA 4.756 4.756 4.220 0.536 RESID 360 (I): CA 60.965 60.965 61.053 -0.088 RESID 360 (I): CB 38.954 38.954 38.872 0.082 RESID 362 (G): N 113.827 113.827 110.562 3.265 RESID 362 (G): C 174.372 174.372 174.747 -0.375 RESID 362 (G): CA 45.751 45.751 45.957 -0.206 RESID 363 (M): N 121.177 121.177 117.840 3.337 RESID 364 (E): C 175.822 175.822 174.976 0.846 RESID 365 (T): N 121.793 121.793 122.093 -0.300 RESID 365 (T): HA 4.575 4.575 4.589 -0.014 RESID 365 (T): C 172.171 172.171 173.507 -1.336 RESID 365 (T): CA 62.890 62.890 62.546 0.344 RESID 365 (T): CB 70.786 70.786 70.375 0.411 RESID 366 (K): N 125.333 125.333 125.322 0.011 RESID 366 (K): HA 5.860 5.860 5.651 0.209 RESID 366 (K): C 176.078 176.078 175.817 0.261 RESID 366 (K): CA 54.618 54.618 54.423 0.195 RESID 366 (K): CB 37.335 37.335 36.082 1.253 RESID 367 (R): N 121.286 121.286 121.109 0.177 RESID 367 (R): HA 4.470 4.470 4.482 -0.012 RESID 367 (R): C 174.065 174.065 173.736 0.329 RESID 367 (R): CA 57.464 57.464 54.831 2.633 RESID 367 (R): CB 35.582 35.582 34.706 0.876 RESID 368 (E): N 129.225 129.225 125.087 4.138 RESID 368 (E): HA 5.389 5.389 5.091 0.298 RESID 368 (E): C 175.754 175.754 175.649 0.105 RESID 368 (E): CA 55.946 55.946 55.580 0.366 RESID 368 (E): CB 29.944 29.944 30.309 -0.365 RESID 369 (I): N 128.084 128.084 126.699 1.385 RESID 369 (I): HA 4.444 4.444 4.296 0.148 RESID 369 (I): C 177.085 177.085 175.857 1.228 RESID 369 (I): CA 61.613 61.613 60.120 1.493 RESID 369 (I): CB 42.191 42.191 40.109 2.082 RESID 370 (G): N 116.805 116.805 115.434 1.371 RESID 370 (G): C 175.037 175.037 174.949 0.088 RESID 370 (G): CA 47.351 47.351 45.331 2.020 RESID 371 (G): N 105.788 105.788 106.249 -0.461 RESID 371 (G): C 173.492 173.492 174.042 -0.550 RESID 371 (G): CA 44.752 44.752 44.731 0.021 RESID 372 (Y): N 118.749 118.749 117.184 1.565 RESID 372 (Y): HA 4.893 4.893 4.919 -0.026 RESID 372 (Y): C 174.592 174.592 174.286 0.306 RESID 372 (Y): CA 56.434 56.434 54.444 1.990 RESID 372 (Y): CB 42.516 42.516 39.709 2.807 RESID 373 (T): N 118.170 118.170 117.261 0.909 RESID 373 (T): HA 4.563 4.563 4.777 -0.214 RESID 373 (T): C 175.141 175.141 173.796 1.345 RESID 373 (T): CA 63.555 63.555 62.630 0.925 RESID 373 (T): CB 68.637 68.637 68.887 -0.250 RESID 374 (Y): N 130.644 130.644 128.588 2.056 RESID 374 (Y): HA 5.183 5.183 5.329 -0.146 RESID 374 (Y): C 174.317 174.317 175.000 -0.683 RESID 374 (Y): CA 58.376 58.376 57.876 0.500 RESID 374 (Y): CB 40.563 40.563 39.520 1.043 RESID 375 (K): N 121.820 121.820 125.151 -3.331 RESID 375 (K): HA 5.198 5.198 5.222 -0.024 RESID 375 (K): C 174.897 174.897 174.720 0.177 RESID 375 (K): CA 54.815 54.815 54.755 0.060 RESID 375 (K): CB 36.822 36.822 36.103 0.719 RESID 376 (V): N 126.333 126.333 127.524 -1.191 RESID 376 (V): HA 4.186 4.186 4.330 -0.144 RESID 376 (V): C 174.698 174.698 175.754 -1.056 RESID 376 (V): CA 61.903 61.903 61.365 0.538 RESID 376 (V): CB 34.422 34.422 31.648 2.774 RESID 377 (V): N 127.415 127.415 129.705 -2.290 RESID 377 (V): HA 4.886 4.886 3.998 0.888 RESID 377 (V): C 179.952 179.952 177.117 2.835 RESID 377 (V): CA 61.031 61.031 64.139 -3.108 RESID 377 (V): CB 32.480 32.480 31.603 0.877 RESID 378 (F): N 131.660 131.660 118.142 13.518 RESID 378 (F): HA 3.900 3.900 3.998 -0.098 RESID 378 (F): CA 60.318 60.318 61.307 -0.989 RESID 378 (F): CB 37.821 37.821 37.392 0.429 RESID 379 (Y): N 111.498 111.498 116.100 -4.602 RESID 379 (Y): HA 2.952 2.952 3.811 -0.859 RESID 379 (Y): C 173.354 173.354 175.431 -2.077 RESID 379 (Y): CA 60.642 60.642 58.379 2.263 RESID 379 (Y): CB 35.393 35.393 38.890 -3.497 RESID 380 (E): N 115.360 115.360 116.653 -1.293 RESID 380 (E): HA 5.070 5.070 4.526 0.544 RESID 380 (E): C 174.225 174.225 175.086 -0.861 RESID 380 (E): CA 58.376 58.376 57.277 1.099 RESID 380 (E): CB 32.156 32.156 32.325 -0.169 RESID 381 (N): N 120.245 120.245 113.566 6.679 RESID 381 (N): HA 5.729 5.729 4.898 0.831 RESID 381 (N): C 172.133 172.133 172.624 -0.491 RESID 381 (N): CA 52.225 52.225 52.618 -0.393 RESID 381 (N): CB 42.105 42.105 39.917 2.188 RESID 382 (V): N 115.683 115.683 117.765 -2.082 RESID 382 (V): HA 4.890 4.890 5.121 -0.231 RESID 382 (V): C 174.072 174.072 174.432 -0.360 RESID 382 (V): CA 60.386 60.386 60.762 -0.376 RESID 382 (V): CB 35.425 35.425 34.472 0.953 RESID 383 (F): N 124.373 124.373 123.933 0.440 RESID 383 (F): HA 5.316 5.316 5.200 0.116 RESID 383 (F): C 174.592 174.592 174.428 0.164 RESID 383 (F): CA 57.388 57.388 55.718 1.670 RESID 383 (F): CB 45.087 45.087 43.780 1.307 RESID 384 (Q): N 121.774 121.774 118.056 3.718 RESID 384 (Q): HA 4.023 4.023 4.902 -0.879 RESID 384 (Q): C 174.408 174.408 175.926 -1.518 RESID 384 (Q): CA 54.694 54.694 53.804 0.890 RESID 384 (Q): CB 32.986 32.986 29.618 3.368 RESID 385 (D): N 127.342 127.342 128.408 -1.066 RESID 385 (D): HA 4.178 4.178 4.074 0.104 RESID 385 (D): C 176.394 176.394 175.529 0.865 RESID 385 (D): CA 58.135 58.135 57.363 0.772 RESID 385 (D): CB 39.226 39.226 39.998 -0.771 RESID 386 (S): N 118.793 118.793 113.400 5.393 RESID 386 (S): HA 4.606 4.606 4.496 0.110 RESID 386 (S): C 173.935 173.935 173.910 0.025 RESID 386 (S): CA 58.700 58.700 57.681 1.019 RESID 386 (S): CB 63.999 63.999 64.735 -0.736 RESID 387 (I): N 125.125 125.125 125.060 0.065 RESID 387 (I): HA 4.063 4.063 4.246 -0.183 RESID 387 (I): C 175.248 175.248 174.743 0.505 RESID 387 (I): CA 61.372 61.372 59.520 1.852 RESID 387 (I): CB 38.327 38.327 37.218 1.109 RESID 388 (L): N 130.240 130.240 130.644 -0.404 RESID 388 (L): HA 3.715 3.715 4.517 -0.802 RESID 388 (L): C 176.058 176.058 176.433 -0.375 RESID 388 (L): CA 55.567 55.567 54.920 0.647 RESID 388 (L): CB 43.271 43.271 41.971 1.300 RESID 389 (L): N 128.636 128.636 127.979 0.657 RESID 389 (L): HA 4.123 4.123 4.188 -0.065 RESID 389 (L): C 175.126 175.126 177.872 -2.746 RESID 389 (L): CA 55.222 55.222 57.281 -2.059 RESID 389 (L): CB 41.444 41.444 42.163 -0.719 RESID 390 (G): N 129.225 129.225 101.473 27.752 RESID 390 (G): C 171.140 171.140 171.802 -0.662 RESID 390 (G): CA 45.751 45.751 44.790 0.961 RESID 391 (N): N 119.735 119.735 116.834 2.901 RESID 391 (N): HA 5.819 5.819 5.290 0.529 RESID 391 (N): C 176.882 176.882 173.986 2.896 RESID 391 (N): CA 52.209 52.209 52.351 -0.142 RESID 391 (N): CB 41.951 41.951 42.967 -1.016 RESID 392 (F): N 124.120 124.120 123.610 0.510 RESID 392 (F): HA 3.166 3.166 4.154 -0.988 RESID 392 (F): CA 61.613 61.613 59.367 2.246 RESID 392 (F): CB 38.630 38.630 38.902 -0.272 RESID 393 (A): N 129.822 129.822 130.399 -0.577 RESID 393 (A): HA 4.312 4.312 4.365 -0.053 RESID 393 (A): C 175.936 175.936 175.683 0.253 RESID 393 (A): CA 52.993 52.993 51.885 1.108 RESID 393 (A): CB 21.700 21.700 20.773 0.927 RESID 394 (S): N 108.258 108.258 113.054 -4.796 RESID 394 (S): HA 4.256 4.256 4.263 -0.007 RESID 394 (S): C 170.972 170.972 172.182 -1.210 RESID 394 (S): CA 58.531 58.531 57.308 1.223 RESID 394 (S): CB 64.801 64.801 65.493 -0.691 RESID 395 (Q): N 121.032 121.032 123.171 -2.139 RESID 395 (Q): HA 4.644 4.644 4.665 -0.021 RESID 395 (Q): CA 55.139 55.139 55.210 -0.071 RESID 395 (Q): CB 31.832 31.832 30.511 1.321 RESID 396 (E): N 127.885 127.885 128.252 -0.367 RESID 396 (E): HA 4.422 4.422 4.565 -0.143 RESID 396 (E): CA 57.405 57.405 55.154 2.251 RESID 396 (E): CB 32.480 32.480 30.556 1.924 RESID 397 (G): N 121.260 121.260 116.433 4.827 RESID 397 (G): C 174.332 174.332 174.296 0.036 RESID 397 (G): CA 48.017 48.017 46.722 1.295 RESID 398 (N): N 127.206 127.206 123.733 3.473 RESID 398 (N): HA 4.915 4.915 4.966 -0.051 RESID 398 (N): C 172.835 172.835 174.391 -1.556 RESID 398 (N): CA 53.176 53.176 52.371 0.805 RESID 398 (N): CB 38.306 38.306 39.667 -1.361 RESID 399 (V): N 118.765 118.765 121.217 -2.452 RESID 399 (V): HA 4.924 4.924 4.562 0.362 RESID 399 (V): C 175.691 175.691 174.279 1.412 RESID 399 (V): CA 62.260 62.260 61.722 0.538 RESID 399 (V): CB 33.383 33.383 33.311 0.072 RESID 400 (L): N 129.723 129.723 128.938 0.785 RESID 400 (L): HA 5.022 5.022 4.609 0.413 RESID 400 (L): C 174.866 174.866 175.061 -0.195 RESID 400 (L): CA 55.301 55.301 53.862 1.439 RESID 400 (L): CB 45.099 45.099 42.888 2.211 RESID 401 (K): N 122.753 122.753 123.741 -0.988 RESID 401 (K): HA 4.929 4.929 4.920 0.009 RESID 401 (K): C 174.790 174.790 174.683 0.107 RESID 401 (K): CA 56.670 56.670 53.975 2.695 RESID 401 (K): CB 33.451 33.451 34.402 -0.951 RESID 402 (Y): N 124.527 124.527 125.899 -1.372 RESID 402 (Y): HA 4.852 4.852 5.521 -0.669 RESID 402 (Y): C 175.264 175.264 174.833 0.431 RESID 402 (Y): CA 56.439 56.439 56.227 0.212 RESID 402 (Y): CB 38.954 38.954 40.634 -1.680 RESID 403 (E): N 120.462 120.462 121.030 -0.568 RESID 403 (E): HA 4.969 4.969 5.013 -0.044 RESID 403 (E): C 175.981 175.981 176.331 -0.350 RESID 403 (E): CA 54.957 54.957 53.870 1.087 RESID 403 (E): CB 35.114 35.114 33.246 1.868 RESID 404 (N): N 116.295 116.295 114.673 1.622 RESID 404 (N): HA 4.048 4.048 4.166 -0.118 RESID 404 (N): C 175.416 175.416 174.859 0.557 RESID 404 (N): CA 55.073 55.073 54.454 0.619 RESID 404 (N): CB 36.965 36.965 37.114 -0.149 RESID 405 (G): N 104.077 104.077 107.222 -3.145 RESID 405 (G): C 172.713 172.713 173.617 -0.904 RESID 405 (G): CA 44.107 44.107 44.991 -0.884 RESID 406 (Q): N 117.883 117.883 120.575 -2.692 RESID 406 (Q): HA 4.373 4.373 4.486 -0.113 RESID 406 (Q): C 178.227 178.227 176.439 1.788 RESID 406 (Q): CA 57.489 57.489 55.443 2.046 RESID 406 (Q): CB 29.890 29.890 30.813 -0.923 RESID 407 (S): N 121.774 121.774 118.225 3.549 RESID 407 (S): HA 4.307 4.307 4.313 -0.006 RESID 407 (S): C 174.775 174.775 175.475 -0.700 RESID 407 (S): CA 60.965 60.965 60.316 0.649 RESID 407 (S): CB 63.555 63.555 63.776 -0.221 RESID 408 (C): N 122.264 122.264 122.256 0.008 RESID 408 (C): HA 4.852 4.852 4.480 0.372 RESID 408 (C): C 178.776 178.776 176.486 2.290 RESID 408 (C): CA 55.139 55.139 59.103 -3.964 RESID 408 (C): CB 44.133 44.133 26.194 17.939 RESID 409 (A): N 115.865 115.865 122.984 -7.119 RESID 409 (A): HA 4.225 4.225 3.892 0.333 RESID 409 (A): CA 52.869 52.869 54.508 -1.639 RESID 409 (A): CB 60.310 60.310 16.587 43.723 RESID 410 (N): N 115.351 115.351 118.611 -3.260 RESID 410 (N): HA 4.683 4.683 4.798 -0.115 RESID 410 (N): C 174.668 174.668 175.302 -0.634 RESID 410 (N): CA 53.516 53.516 53.309 0.207 RESID 410 (N): CB 38.955 38.955 39.927 -0.972 RESID 411 (G): N 107.817 107.817 108.709 -0.892 RESID 411 (G): CA 45.750 45.750 44.921 0.829 RESID 412 (P): HA 4.530 4.530 4.686 -0.156 RESID 412 (P): C 176.562 176.562 176.206 0.356 RESID 412 (P): CA 63.546 63.546 62.089 1.457 RESID 412 (P): CB 32.803 32.803 32.559 0.244 RESID 413 (H): N 114.518 114.518 115.101 -0.583 RESID 413 (H): HA 4.373 4.373 4.365 0.008 RESID 413 (H): C 175.997 175.997 175.581 0.416 RESID 413 (H): CA 57.398 57.398 56.452 0.946 RESID 413 (H): CB 30.687 30.687 29.310 1.377 RESID 414 (R): N 122.589 122.589 122.650 -0.061 RESID 414 (R): HA 5.053 5.053 4.767 0.286 RESID 414 (R): C 173.981 173.981 176.428 -2.447 RESID 414 (R): CA 56.751 56.751 57.391 -0.640 RESID 414 (R): CB 33.451 33.451 31.765 1.686 RESID 415 (S): N 111.423 111.423 114.215 -2.792 RESID 415 (S): HA 5.067 5.067 5.440 -0.373 RESID 415 (S): C 173.522 173.522 172.786 0.736 RESID 415 (S): CA 58.052 58.052 57.885 0.167 RESID 415 (S): CB 66.445 66.445 67.682 -1.237 RESID 416 (A): N 118.915 118.915 124.435 -5.520 RESID 416 (A): HA 5.700 5.700 5.508 0.192 RESID 416 (A): CA 50.931 50.931 50.785 0.146 RESID 416 (A): CB 21.821 21.821 22.757 -0.936 RESID 417 (I): N 124.237 124.237 124.838 -0.601 RESID 417 (I): HA 4.358 4.358 5.181 -0.823 RESID 417 (I): CA 60.965 60.965 59.198 1.767 RESID 417 (I): CB 38.954 38.954 41.332 -2.378 RESID 418 (V): N 131.353 131.353 131.766 -0.413 RESID 418 (V): HA 5.224 5.224 4.696 0.528 RESID 418 (V): C 175.050 175.050 175.273 -0.223 RESID 418 (V): CA 60.965 60.965 61.818 -0.853 RESID 418 (V): CB 33.775 33.775 32.482 1.293 RESID 419 (T): N 124.310 124.310 126.147 -1.837 RESID 419 (T): HA 4.999 4.999 4.552 0.447 RESID 419 (T): C 173.889 173.889 173.094 0.795 RESID 419 (T): CA 62.260 62.260 62.124 0.136 RESID 419 (T): CB 70.005 70.005 69.206 0.799 RESID 420 (V): N 126.219 126.219 127.299 -1.080 RESID 420 (V): HA 4.608 4.608 4.819 -0.211 RESID 420 (V): C 174.836 174.836 176.315 -1.479 RESID 420 (V): CA 61.289 61.289 60.009 1.280 RESID 420 (V): CB 33.127 33.127 33.576 -0.449 RESID 421 (E): N 125.264 125.264 124.719 0.545 RESID 421 (E): HA 4.787 4.787 4.402 0.385 RESID 421 (E): C 175.157 175.157 175.858 -0.701 RESID 421 (E): CA 54.168 54.168 56.004 -1.836 RESID 421 (E): CB 33.451 33.451 29.890 3.561 RESID 422 (C): N 119.445 119.445 119.034 0.411 RESID 422 (C): HA 4.508 4.508 4.414 0.094 RESID 422 (C): C 174.637 174.637 173.694 0.943 RESID 422 (C): CA 57.084 57.084 59.455 -2.371 RESID 422 (C): CB 39.228 39.228 26.778 12.450 RESID 423 (G): N 114.615 114.615 109.561 5.054 RESID 423 (G): C 171.797 171.797 172.883 -1.086 RESID 423 (G): CA 45.074 45.074 45.108 -0.034 RESID 424 (V): N 115.240 115.240 117.459 -2.219 RESID 424 (V): HA 4.009 4.009 4.085 -0.076 RESID 424 (V): C 175.829 175.829 175.939 -0.110 RESID 424 (V): CA 64.257 64.257 64.033 0.224 RESID 424 (V): CB 32.480 32.480 32.300 0.180 RESID 425 (E): N 116.289 116.289 117.469 -1.180 RESID 425 (E): HA 4.572 4.572 4.496 0.076 RESID 425 (E): C 175.264 175.264 174.658 0.606 RESID 425 (E): CA 54.168 54.168 54.834 -0.666 RESID 425 (E): CB 33.775 33.775 32.907 0.868 RESID 426 (N): N 121.630 121.630 120.274 1.356 RESID 426 (N): HA 5.661 5.661 5.320 0.341 RESID 426 (N): C 176.165 176.165 175.011 1.154 RESID 426 (N): CA 53.593 53.593 52.487 1.106 RESID 426 (N): CB 38.542 38.542 39.818 -1.276 RESID 427 (E): N 123.287 123.287 124.204 -0.917 RESID 427 (E): HA 4.748 4.748 4.600 0.148 RESID 427 (E): C 175.706 175.706 174.222 1.484 RESID 427 (E): CA 55.642 55.642 55.468 0.174 RESID 427 (E): CB 34.673 34.673 33.892 0.780 RESID 428 (I): N 125.867 125.867 125.548 0.319 RESID 428 (I): HA 4.165 4.165 4.025 0.140 RESID 428 (I): C 174.698 174.698 176.175 -1.477 RESID 428 (I): CA 62.584 62.584 62.009 0.575 RESID 428 (I): CB 38.650 38.650 37.243 1.407 RESID 429 (V): N 128.256 128.256 128.521 -0.265 RESID 429 (V): HA 3.943 3.943 3.944 -0.001 RESID 429 (V): C 176.134 176.134 176.390 -0.256 RESID 429 (V): CA 64.484 64.484 64.800 -0.316 RESID 429 (V): CB 33.160 33.160 32.633 0.527 RESID 430 (S): N 110.016 110.016 110.971 -0.955 RESID 430 (S): HA 4.593 4.593 4.660 -0.067 RESID 430 (S): C 172.194 172.194 171.843 0.351 RESID 430 (S): CA 57.728 57.728 57.441 0.286 RESID 430 (S): CB 65.150 65.150 66.379 -1.229 RESID 431 (V): N 120.091 120.091 120.901 -0.810 RESID 431 (V): HA 4.584 4.584 5.268 -0.684 RESID 431 (V): C 174.065 174.065 174.515 -0.450 RESID 431 (V): CA 62.260 62.260 60.678 1.581 RESID 431 (V): CB 35.425 35.425 34.581 0.844 RESID 432 (L): N 129.080 129.080 127.391 1.689 RESID 432 (L): HA 4.713 4.713 4.865 -0.152 RESID 432 (L): C 174.943 174.943 174.957 -0.014 RESID 432 (L): CA 53.973 53.973 53.723 0.250 RESID 432 (L): CB 46.447 46.447 46.845 -0.398 RESID 433 (E): N 127.939 127.939 128.273 -0.334 RESID 433 (E): HA 4.295 4.295 4.215 0.080 RESID 433 (E): C 175.172 175.172 175.366 -0.194 RESID 433 (E): CA 55.187 55.187 56.150 -0.963 RESID 433 (E): CB 29.729 29.729 28.814 0.915 RESID 434 (A): N 131.855 131.855 129.644 2.211 RESID 434 (A): HA 4.324 4.324 4.470 -0.146 RESID 434 (A): C 177.646 177.646 177.600 0.046 RESID 434 (A): CA 53.214 53.214 52.735 0.479 RESID 434 (A): CB 19.383 19.383 20.266 -0.883 RESID 435 (Q): N 116.818 116.818 118.648 -1.830 RESID 435 (Q): HA 4.295 4.295 4.515 -0.220 RESID 435 (Q): C 175.019 175.019 175.813 -0.794 RESID 435 (Q): CA 55.463 55.463 54.107 1.356 RESID 435 (Q): CB 30.537 30.537 30.712 -0.175 RESID 436 (K): N 118.595 118.595 120.634 -2.039 RESID 436 (K): HA 3.819 3.819 3.990 -0.171 RESID 436 (K): C 176.882 176.882 176.040 0.842 RESID 436 (K): CA 57.820 57.820 56.792 1.028 RESID 436 (K): CB 31.185 31.185 29.547 1.638 RESID 437 (C): N 114.157 114.157 116.181 -2.024 RESID 437 (C): HA 4.001 4.001 3.851 0.150 RESID 437 (C): C 171.491 171.491 173.845 -2.354 RESID 437 (C): CA 57.722 57.722 59.504 -1.782 RESID 437 (C): CB 42.191 42.191 24.866 17.325 RESID 438 (E): N 119.683 119.683 119.568 0.115 RESID 438 (E): HA 4.861 4.861 4.939 -0.078 RESID 438 (E): C 174.943 174.943 174.781 0.162 RESID 438 (E): CA 55.463 55.463 54.336 1.127 RESID 438 (E): CB 32.156 32.156 32.446 -0.290 RESID 439 (Y): N 123.930 123.930 125.067 -1.137 RESID 439 (Y): HA 4.941 4.941 4.832 0.110 RESID 439 (Y): C 174.805 174.805 175.763 -0.958 RESID 439 (Y): CA 57.917 57.917 57.317 0.600 RESID 439 (Y): CB 40.249 40.249 39.266 0.983 RESID 440 (L): N 124.756 124.756 125.225 -0.469 RESID 440 (L): HA 5.116 5.116 4.549 0.567 RESID 440 (L): C 176.623 176.623 176.437 0.186 RESID 440 (L): CA 54.163 54.163 55.168 -1.005 RESID 440 (L): CB 42.191 42.191 41.777 0.414 RESID 441 (I): N 127.740 127.740 125.106 2.634 RESID 441 (I): HA 4.883 4.883 4.637 0.246 RESID 441 (I): C 173.828 173.828 174.662 -0.834 RESID 441 (I): CA 60.537 60.537 60.228 0.308 RESID 441 (I): CB 40.799 40.799 39.844 0.955 RESID 442 (K): N 128.166 128.166 129.323 -1.157 RESID 442 (K): HA 5.131 5.131 4.836 0.295 RESID 442 (K): C 175.874 175.874 174.459 1.415 RESID 442 (K): CA 55.301 55.301 54.911 0.390 RESID 442 (K): CB 33.383 33.383 34.079 -0.696 RESID 443 (M): N 123.613 123.613 124.698 -1.085 RESID 443 (M): HA 5.476 5.476 5.516 -0.040 RESID 443 (M): C 175.233 175.233 174.281 0.952 RESID 443 (M): CA 54.804 54.804 54.330 0.474 RESID 443 (M): CB 39.200 39.200 38.464 0.736 RESID 444 (K): N 119.622 119.622 117.483 2.139 RESID 444 (K): HA 5.511 5.511 4.749 0.762 RESID 444 (K): C 176.424 176.424 173.923 2.501 RESID 444 (K): CA 54.168 54.168 55.662 -1.494 RESID 444 (K): CB 37.015 37.015 36.017 0.998 RESID 445 (S): N 109.744 109.744 114.009 -4.265 RESID 445 (S): HA 4.961 4.961 4.753 0.208 RESID 445 (S): CA 56.110 56.110 55.993 0.117 RESID 445 (S): CB 66.445 66.445 66.160 0.285 RESID 446 (P): HA 5.080 5.080 4.553 0.527 RESID 446 (P): CA 64.664 64.664 64.780 -0.116 RESID 446 (P): CB 31.832 31.832 32.250 -0.418 RESID 447 (A): N 120.167 120.167 120.588 -0.421 RESID 447 (A): HA 4.285 4.285 4.196 0.089 RESID 447 (A): C 177.646 177.646 178.229 -0.583 RESID 447 (A): CA 52.873 52.873 53.460 -0.587 RESID 447 (A): CB 19.879 19.879 18.021 1.858 RESID 448 (A): N 116.723 116.723 119.615 -2.892 RESID 448 (A): HA 3.944 3.944 4.330 -0.386 RESID 448 (A): C 176.714 176.714 177.362 -0.648 RESID 448 (A): CA 58.052 58.052 52.137 5.915 RESID 448 (A): CB 18.908 18.908 19.490 -0.582 RESID 449 (C): N 117.982 117.982 120.373 -2.391 RESID 449 (C): HA 4.752 4.752 4.447 0.305 RESID 449 (C): C 173.782 173.782 173.729 0.053 RESID 449 (C): CA 55.786 55.786 60.614 -4.828 RESID 449 (C): CB 42.838 42.838 26.654 16.184 N HA C CA CB H RESID 360 (I): ----- 0.536 ----- -0.088 0.082 ----- RESID 362 (G): 3.265 ----- -0.375 -0.206 ----- ----- RESID 363 (M): 3.337 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.846 ----- ----- ----- RESID 365 (T): -0.300 -0.014 -1.336 0.344 0.411 ----- RESID 366 (K): 0.011 0.209 0.261 0.195 1.253 ----- RESID 367 (R): 0.177 -0.012 0.329 2.633 0.876 ----- RESID 368 (E): 4.138 0.298 0.105 0.366 -0.365 ----- RESID 369 (I): 1.385 0.148 1.228 1.493 2.082 ----- RESID 370 (G): 1.371 ----- 0.088 2.020 ----- ----- RESID 371 (G): -0.461 ----- -0.550 0.021 ----- ----- RESID 372 (Y): 1.565 -0.026 0.306 1.990 2.807 ----- RESID 373 (T): 0.909 -0.214 1.345 0.925 -0.250 ----- RESID 374 (Y): 2.056 -0.146 -0.683 0.500 1.043 ----- RESID 375 (K): -3.331 -0.024 0.177 0.060 0.719 ----- RESID 376 (V): -1.191 -0.144 -1.056 0.538 2.774 ----- RESID 377 (V): -2.290 0.888 2.835 -3.108 0.877 ----- RESID 378 (F): 13.518 -0.098 ----- -0.989 0.429 ----- RESID 379 (Y): -4.602 -0.859 -2.077 2.263 -3.497 ----- RESID 380 (E): -1.293 0.544 -0.861 1.099 -0.169 ----- RESID 381 (N): 6.679 0.831 -0.491 -0.393 2.188 ----- RESID 382 (V): -2.082 -0.231 -0.360 -0.376 0.953 ----- RESID 383 (F): 0.440 0.116 0.164 1.670 1.307 ----- RESID 384 (Q): 3.718 -0.879 -1.518 0.890 3.368 ----- RESID 385 (D): -1.066 0.104 0.865 0.772 -0.771 ----- RESID 386 (S): 5.393 0.110 0.025 1.019 -0.736 ----- RESID 387 (I): 0.065 -0.183 0.505 1.852 1.109 ----- RESID 388 (L): -0.404 -0.802 -0.375 0.647 1.300 ----- RESID 389 (L): 0.657 -0.065 -2.746 -2.059 -0.719 ----- RESID 390 (G): 27.752 ----- -0.662 0.961 ----- ----- RESID 391 (N): 2.901 0.529 2.896 -0.142 -1.016 ----- RESID 392 (F): 0.510 -0.988 ----- 2.246 -0.272 ----- RESID 393 (A): -0.577 -0.053 0.253 1.108 0.927 ----- RESID 394 (S): -4.796 -0.007 -1.210 1.223 -0.691 ----- RESID 395 (Q): -2.139 -0.021 ----- -0.071 1.321 ----- RESID 396 (E): -0.367 -0.143 ----- 2.251 1.924 ----- RESID 397 (G): 4.827 ----- 0.036 1.295 ----- ----- RESID 398 (N): 3.473 -0.051 -1.556 0.805 -1.361 ----- RESID 399 (V): -2.452 0.362 1.412 0.538 0.072 ----- RESID 400 (L): 0.785 0.413 -0.195 1.439 2.211 ----- RESID 401 (K): -0.988 0.009 0.107 2.695 -0.951 ----- RESID 402 (Y): -1.372 -0.669 0.431 0.212 -1.680 ----- RESID 403 (E): -0.568 -0.044 -0.350 1.087 1.868 ----- RESID 404 (N): 1.622 -0.118 0.557 0.619 -0.149 ----- RESID 405 (G): -3.145 ----- -0.904 -0.884 ----- ----- RESID 406 (Q): -2.692 -0.113 1.788 2.046 -0.923 ----- RESID 407 (S): 3.549 -0.006 -0.700 0.649 -0.221 ----- RESID 408 (C): 0.008 0.372 2.290 -3.964 17.939 ----- RESID 409 (A): -7.119 0.333 ----- -1.639 43.723 ----- RESID 410 (N): -3.260 -0.115 -0.634 0.207 -0.972 ----- RESID 411 (G): -0.892 ----- ----- 0.829 ----- ----- RESID 412 (P): ----- -0.156 0.356 1.457 0.244 ----- RESID 413 (H): -0.583 0.008 0.416 0.946 1.377 ----- RESID 414 (R): -0.061 0.286 -2.447 -0.640 1.686 ----- RESID 415 (S): -2.792 -0.373 0.736 0.167 -1.237 ----- RESID 416 (A): -5.520 0.192 ----- 0.146 -0.936 ----- RESID 417 (I): -0.601 -0.823 ----- 1.767 -2.378 ----- RESID 418 (V): -0.413 0.528 -0.223 -0.853 1.293 ----- RESID 419 (T): -1.837 0.447 0.795 0.136 0.799 ----- RESID 420 (V): -1.080 -0.211 -1.479 1.280 -0.449 ----- RESID 421 (E): 0.545 0.385 -0.701 -1.836 3.561 ----- RESID 422 (C): 0.411 0.094 0.943 -2.371 12.450 ----- RESID 423 (G): 5.054 ----- -1.086 -0.034 ----- ----- RESID 424 (V): -2.219 -0.076 -0.110 0.224 0.180 ----- RESID 425 (E): -1.180 0.076 0.606 -0.666 0.868 ----- RESID 426 (N): 1.356 0.341 1.154 1.106 -1.276 ----- RESID 427 (E): -0.917 0.148 1.484 0.174 0.780 ----- RESID 428 (I): 0.319 0.140 -1.477 0.575 1.407 ----- RESID 429 (V): -0.265 -0.001 -0.256 -0.316 0.527 ----- RESID 430 (S): -0.955 -0.067 0.351 0.286 -1.229 ----- RESID 431 (V): -0.810 -0.684 -0.450 1.581 0.844 ----- RESID 432 (L): 1.689 -0.152 -0.014 0.250 -0.398 ----- RESID 433 (E): -0.334 0.080 -0.194 -0.963 0.915 ----- RESID 434 (A): 2.211 -0.146 0.046 0.479 -0.883 ----- RESID 435 (Q): -1.830 -0.220 -0.794 1.356 -0.175 ----- RESID 436 (K): -2.039 -0.171 0.842 1.028 1.638 ----- RESID 437 (C): -2.024 0.150 -2.354 -1.782 17.325 ----- RESID 438 (E): 0.115 -0.078 0.162 1.127 -0.290 ----- RESID 439 (Y): -1.137 0.110 -0.958 0.600 0.983 ----- RESID 440 (L): -0.469 0.567 0.186 -1.005 0.414 ----- RESID 441 (I): 2.634 0.246 -0.834 0.308 0.955 ----- RESID 442 (K): -1.157 0.295 1.415 0.390 -0.696 ----- RESID 443 (M): -1.085 -0.040 0.952 0.474 0.736 ----- RESID 444 (K): 2.139 0.762 2.501 -1.494 0.998 ----- RESID 445 (S): -4.265 0.208 ----- 0.117 0.285 ----- RESID 446 (P): ----- 0.527 ----- -0.116 -0.418 ----- RESID 447 (A): -0.421 0.089 -0.583 -0.587 1.858 ----- RESID 448 (A): -2.892 -0.386 -0.648 5.915 -0.582 ----- RESID 449 (C): -2.391 0.305 0.053 -4.828 16.184 ----- DATA CS_STAT_INFO N RMS: 4.147 ppm Count: 85 Average Difference: -0.281 +/- 4.162 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 88 Average Difference: -0.019 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 77 Average Difference: 0.018 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.491 ppm Count: 88 Average Difference: -0.359 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 6.209 ppm Count: 80 Average Difference: -1.689 +/- 6.013 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 3.901 0.605 RESID 359 (A): CA 51.578 51.578 54.199 -2.621 RESID 359 (A): CB 18.908 18.908 17.534 1.374 RESID 360 (I): HA 4.756 4.756 4.045 0.711 RESID 360 (I): CA 60.965 60.965 60.504 0.461 RESID 360 (I): CB 38.954 38.954 37.946 1.008 RESID 362 (G): N 113.827 113.827 113.013 0.814 RESID 362 (G): C 174.372 174.372 174.007 0.365 RESID 362 (G): CA 45.751 45.751 44.004 1.747 RESID 363 (M): N 121.177 121.177 120.771 0.406 RESID 364 (E): C 175.822 175.822 176.186 -0.364 RESID 365 (T): N 121.793 121.793 119.953 1.840 RESID 365 (T): HA 4.575 4.575 4.459 0.116 RESID 365 (T): C 172.171 172.171 173.213 -1.042 RESID 365 (T): CA 62.890 62.890 63.443 -0.553 RESID 365 (T): CB 70.786 70.786 69.320 1.466 RESID 366 (K): N 125.333 125.333 125.973 -0.640 RESID 366 (K): HA 5.860 5.860 5.702 0.158 RESID 366 (K): C 176.078 176.078 175.714 0.364 RESID 366 (K): CA 54.618 54.618 54.589 0.029 RESID 366 (K): CB 37.335 37.335 36.662 0.673 RESID 367 (R): N 121.286 121.286 121.669 -0.383 RESID 367 (R): HA 4.470 4.470 4.547 -0.077 RESID 367 (R): C 174.065 174.065 173.519 0.546 RESID 367 (R): CA 57.464 57.464 55.246 2.217 RESID 367 (R): CB 35.582 35.582 34.507 1.075 RESID 368 (E): N 129.225 129.225 127.205 2.020 RESID 368 (E): HA 5.389 5.389 4.843 0.546 RESID 368 (E): C 175.754 175.754 175.429 0.325 RESID 368 (E): CA 55.946 55.946 55.418 0.528 RESID 368 (E): CB 29.944 29.944 30.931 -0.987 RESID 369 (I): N 128.084 128.084 128.307 -0.223 RESID 369 (I): HA 4.444 4.444 4.138 0.306 RESID 369 (I): C 177.085 177.085 175.891 1.194 RESID 369 (I): CA 61.613 61.613 59.833 1.780 RESID 369 (I): CB 42.191 42.191 37.989 4.202 RESID 370 (G): N 116.805 116.805 117.613 -0.808 RESID 370 (G): C 175.037 175.037 174.975 0.062 RESID 370 (G): CA 47.351 47.351 46.371 0.980 RESID 371 (G): N 105.788 105.788 111.645 -5.857 RESID 371 (G): C 173.492 173.492 173.065 0.427 RESID 371 (G): CA 44.752 44.752 44.833 -0.081 RESID 372 (Y): N 118.749 118.749 118.456 0.293 RESID 372 (Y): HA 4.893 4.893 5.055 -0.162 RESID 372 (Y): C 174.592 174.592 173.983 0.609 RESID 372 (Y): CA 56.434 56.434 54.935 1.499 RESID 372 (Y): CB 42.516 42.516 39.794 2.722 RESID 373 (T): N 118.170 118.170 120.757 -2.587 RESID 373 (T): HA 4.563 4.563 4.620 -0.057 RESID 373 (T): C 175.141 175.141 173.672 1.469 RESID 373 (T): CA 63.555 63.555 62.449 1.106 RESID 373 (T): CB 68.637 68.637 69.273 -0.636 RESID 374 (Y): N 130.644 130.644 129.446 1.198 RESID 374 (Y): HA 5.183 5.183 5.359 -0.176 RESID 374 (Y): C 174.317 174.317 174.924 -0.607 RESID 374 (Y): CA 58.376 58.376 58.145 0.231 RESID 374 (Y): CB 40.563 40.563 39.992 0.571 RESID 375 (K): N 121.820 121.820 125.551 -3.731 RESID 375 (K): HA 5.198 5.198 5.084 0.114 RESID 375 (K): C 174.897 174.897 174.673 0.224 RESID 375 (K): CA 54.815 54.815 54.757 0.058 RESID 375 (K): CB 36.822 36.822 36.178 0.643 RESID 376 (V): N 126.333 126.333 127.921 -1.588 RESID 376 (V): HA 4.186 4.186 4.111 0.075 RESID 376 (V): C 174.698 174.698 175.034 -0.336 RESID 376 (V): CA 61.903 61.903 61.509 0.394 RESID 376 (V): CB 34.422 34.422 31.716 2.706 RESID 377 (V): N 127.415 127.415 127.514 -0.099 RESID 377 (V): HA 4.886 4.886 4.290 0.596 RESID 377 (V): C 179.952 179.952 175.713 4.239 RESID 377 (V): CA 61.031 61.031 63.724 -2.693 RESID 377 (V): CB 32.480 32.480 32.497 -0.017 RESID 378 (F): N 131.660 131.660 114.821 16.839 RESID 378 (F): HA 3.900 3.900 4.156 -0.256 RESID 378 (F): CA 60.318 60.318 59.891 0.427 RESID 378 (F): CB 37.821 37.821 37.520 0.301 RESID 379 (Y): N 111.498 111.498 117.703 -6.205 RESID 379 (Y): HA 2.952 2.952 3.840 -0.888 RESID 379 (Y): C 173.354 173.354 176.061 -2.707 RESID 379 (Y): CA 60.642 60.642 61.544 -0.902 RESID 379 (Y): CB 35.393 35.393 36.684 -1.292 RESID 380 (E): N 115.360 115.360 118.910 -3.550 RESID 380 (E): HA 5.070 5.070 4.283 0.787 RESID 380 (E): C 174.225 174.225 175.865 -1.640 RESID 380 (E): CA 58.376 58.376 58.338 0.038 RESID 380 (E): CB 32.156 32.156 30.373 1.783 RESID 381 (N): N 120.245 120.245 111.443 8.802 RESID 381 (N): HA 5.729 5.729 4.069 1.660 RESID 381 (N): C 172.133 172.133 172.551 -0.418 RESID 381 (N): CA 52.225 52.225 52.308 -0.083 RESID 381 (N): CB 42.105 42.105 39.584 2.521 RESID 382 (V): N 115.683 115.683 117.520 -1.837 RESID 382 (V): HA 4.890 4.890 4.712 0.178 RESID 382 (V): C 174.072 174.072 174.116 -0.044 RESID 382 (V): CA 60.386 60.386 60.929 -0.543 RESID 382 (V): CB 35.425 35.425 34.603 0.822 RESID 383 (F): N 124.373 124.373 123.803 0.570 RESID 383 (F): HA 5.316 5.316 4.964 0.352 RESID 383 (F): C 174.592 174.592 174.130 0.462 RESID 383 (F): CA 57.388 57.388 55.685 1.703 RESID 383 (F): CB 45.087 45.087 43.341 1.746 RESID 384 (Q): N 121.774 121.774 118.288 3.486 RESID 384 (Q): HA 4.023 4.023 4.855 -0.832 RESID 384 (Q): C 174.408 174.408 175.826 -1.418 RESID 384 (Q): CA 54.694 54.694 53.962 0.732 RESID 384 (Q): CB 32.986 32.986 30.428 2.558 RESID 385 (D): N 127.342 127.342 128.138 -0.796 RESID 385 (D): HA 4.178 4.178 4.193 -0.015 RESID 385 (D): C 176.394 176.394 175.358 1.036 RESID 385 (D): CA 58.135 58.135 57.733 0.402 RESID 385 (D): CB 39.226 39.226 40.108 -0.882 RESID 386 (S): N 118.793 118.793 113.858 4.935 RESID 386 (S): HA 4.606 4.606 4.574 0.032 RESID 386 (S): C 173.935 173.935 173.897 0.038 RESID 386 (S): CA 58.700 58.700 58.309 0.391 RESID 386 (S): CB 63.999 63.999 65.767 -1.768 RESID 387 (I): N 125.125 125.125 124.269 0.856 RESID 387 (I): HA 4.063 4.063 4.223 -0.160 RESID 387 (I): C 175.248 175.248 174.317 0.931 RESID 387 (I): CA 61.372 61.372 60.850 0.522 RESID 387 (I): CB 38.327 38.327 39.435 -1.108 RESID 388 (L): N 130.240 130.240 128.776 1.464 RESID 388 (L): HA 3.715 3.715 4.512 -0.797 RESID 388 (L): C 176.058 176.058 175.797 0.261 RESID 388 (L): CA 55.567 55.567 54.884 0.683 RESID 388 (L): CB 43.271 43.271 42.728 0.543 RESID 389 (L): N 128.636 128.636 126.895 1.741 RESID 389 (L): HA 4.123 4.123 4.107 0.016 RESID 389 (L): C 175.126 175.126 177.350 -2.224 RESID 389 (L): CA 55.222 55.222 57.481 -2.259 RESID 389 (L): CB 41.444 41.444 41.998 -0.554 RESID 390 (G): N 129.225 129.225 101.200 28.025 RESID 390 (G): C 171.140 171.140 171.900 -0.760 RESID 390 (G): CA 45.751 45.751 44.358 1.393 RESID 391 (N): N 119.735 119.735 116.283 3.452 RESID 391 (N): HA 5.819 5.819 5.257 0.562 RESID 391 (N): C 176.882 176.882 174.153 2.729 RESID 391 (N): CA 52.209 52.209 52.199 0.010 RESID 391 (N): CB 41.951 41.951 43.029 -1.078 RESID 392 (F): N 124.120 124.120 122.506 1.614 RESID 392 (F): HA 3.166 3.166 4.227 -1.061 RESID 392 (F): CA 61.613 61.613 60.181 1.432 RESID 392 (F): CB 38.630 38.630 39.136 -0.506 RESID 393 (A): N 129.822 129.822 128.662 1.160 RESID 393 (A): HA 4.312 4.312 4.384 -0.072 RESID 393 (A): C 175.936 175.936 176.229 -0.293 RESID 393 (A): CA 52.993 52.993 52.250 0.743 RESID 393 (A): CB 21.700 21.700 20.661 1.039 RESID 394 (S): N 108.258 108.258 109.786 -1.528 RESID 394 (S): HA 4.256 4.256 4.185 0.071 RESID 394 (S): C 170.972 170.972 171.437 -0.465 RESID 394 (S): CA 58.531 58.531 57.105 1.426 RESID 394 (S): CB 64.801 64.801 63.582 1.219 RESID 395 (Q): N 121.032 121.032 119.963 1.069 RESID 395 (Q): HA 4.644 4.644 4.767 -0.123 RESID 395 (Q): CA 55.139 55.139 54.730 0.409 RESID 395 (Q): CB 31.832 31.832 32.010 -0.178 RESID 396 (E): N 127.885 127.885 123.779 4.106 RESID 396 (E): HA 4.422 4.422 4.605 -0.183 RESID 396 (E): CA 57.405 57.405 55.419 1.986 RESID 396 (E): CB 32.480 32.480 30.663 1.817 RESID 397 (G): N 121.260 121.260 116.697 4.563 RESID 397 (G): C 174.332 174.332 174.446 -0.114 RESID 397 (G): CA 48.017 48.017 46.595 1.422 RESID 398 (N): N 127.206 127.206 124.190 3.016 RESID 398 (N): HA 4.915 4.915 4.807 0.108 RESID 398 (N): C 172.835 172.835 175.307 -2.472 RESID 398 (N): CA 53.176 53.176 53.148 0.028 RESID 398 (N): CB 38.306 38.306 39.675 -1.369 RESID 399 (V): N 118.765 118.765 121.311 -2.546 RESID 399 (V): HA 4.924 4.924 4.647 0.277 RESID 399 (V): C 175.691 175.691 174.451 1.240 RESID 399 (V): CA 62.260 62.260 61.887 0.373 RESID 399 (V): CB 33.383 33.383 33.290 0.093 RESID 400 (L): N 129.723 129.723 127.290 2.433 RESID 400 (L): HA 5.022 5.022 4.562 0.460 RESID 400 (L): C 174.866 174.866 175.163 -0.297 RESID 400 (L): CA 55.301 55.301 53.442 1.859 RESID 400 (L): CB 45.099 45.099 44.002 1.097 RESID 401 (K): N 122.753 122.753 122.039 0.714 RESID 401 (K): HA 4.929 4.929 4.798 0.131 RESID 401 (K): C 174.790 174.790 174.752 0.038 RESID 401 (K): CA 56.670 56.670 53.768 2.902 RESID 401 (K): CB 33.451 33.451 34.942 -1.491 RESID 402 (Y): N 124.527 124.527 124.309 0.218 RESID 402 (Y): HA 4.852 4.852 5.242 -0.390 RESID 402 (Y): C 175.264 175.264 174.515 0.749 RESID 402 (Y): CA 56.439 56.439 56.764 -0.325 RESID 402 (Y): CB 38.954 38.954 40.487 -1.533 RESID 403 (E): N 120.462 120.462 122.371 -1.909 RESID 403 (E): HA 4.969 4.969 4.862 0.107 RESID 403 (E): C 175.981 175.981 175.815 0.166 RESID 403 (E): CA 54.957 54.957 53.717 1.240 RESID 403 (E): CB 35.114 35.114 34.132 0.982 RESID 404 (N): N 116.295 116.295 114.549 1.746 RESID 404 (N): HA 4.048 4.048 4.151 -0.102 RESID 404 (N): C 175.416 175.416 174.913 0.503 RESID 404 (N): CA 55.073 55.073 54.258 0.815 RESID 404 (N): CB 36.965 36.965 36.968 -0.003 RESID 405 (G): N 104.077 104.077 106.070 -1.993 RESID 405 (G): C 172.713 172.713 173.544 -0.831 RESID 405 (G): CA 44.107 44.107 44.618 -0.511 RESID 406 (Q): N 117.883 117.883 119.562 -1.679 RESID 406 (Q): HA 4.373 4.373 4.512 -0.139 RESID 406 (Q): C 178.227 178.227 176.294 1.933 RESID 406 (Q): CA 57.489 57.489 55.469 2.020 RESID 406 (Q): CB 29.890 29.890 30.252 -0.362 RESID 407 (S): N 121.774 121.774 118.472 3.302 RESID 407 (S): HA 4.307 4.307 4.201 0.106 RESID 407 (S): C 174.775 174.775 175.591 -0.816 RESID 407 (S): CA 60.965 60.965 59.639 1.326 RESID 407 (S): CB 63.555 63.555 63.654 -0.099 RESID 408 (C): N 122.264 122.264 119.754 2.510 RESID 408 (C): HA 4.852 4.852 4.601 0.251 RESID 408 (C): C 178.776 178.776 175.676 3.100 RESID 408 (C): CA 55.139 55.139 57.329 -2.190 RESID 408 (C): CB 44.133 44.133 27.412 16.721 RESID 409 (A): N 115.865 115.865 123.383 -7.518 RESID 409 (A): HA 4.225 4.225 3.931 0.294 RESID 409 (A): CA 52.869 52.869 53.397 -0.528 RESID 409 (A): CB 60.310 60.310 16.509 43.801 RESID 410 (N): N 115.351 115.351 116.242 -0.891 RESID 410 (N): HA 4.683 4.683 4.926 -0.243 RESID 410 (N): C 174.668 174.668 175.872 -1.204 RESID 410 (N): CA 53.516 53.516 53.337 0.179 RESID 410 (N): CB 38.955 38.955 40.197 -1.242 RESID 411 (G): N 107.817 107.817 109.444 -1.627 RESID 411 (G): CA 45.750 45.750 44.162 1.588 RESID 412 (P): HA 4.530 4.530 4.340 0.190 RESID 412 (P): C 176.562 176.562 176.611 -0.049 RESID 412 (P): CA 63.546 63.546 64.306 -0.760 RESID 412 (P): CB 32.803 32.803 32.297 0.506 RESID 413 (H): N 114.518 114.518 113.851 0.667 RESID 413 (H): HA 4.373 4.373 4.684 -0.311 RESID 413 (H): C 175.997 175.997 173.700 2.297 RESID 413 (H): CA 57.398 57.398 54.852 2.546 RESID 413 (H): CB 30.687 30.687 32.911 -2.224 RESID 414 (R): N 122.589 122.589 122.092 0.497 RESID 414 (R): HA 5.053 5.053 4.484 0.569 RESID 414 (R): C 173.981 173.981 175.048 -1.067 RESID 414 (R): CA 56.751 56.751 57.029 -0.278 RESID 414 (R): CB 33.451 33.451 31.984 1.467 RESID 415 (S): N 111.423 111.423 117.450 -6.027 RESID 415 (S): HA 5.067 5.067 5.467 -0.400 RESID 415 (S): C 173.522 173.522 172.255 1.267 RESID 415 (S): CA 58.052 58.052 56.738 1.314 RESID 415 (S): CB 66.445 66.445 65.693 0.752 RESID 416 (A): N 118.915 118.915 124.601 -5.686 RESID 416 (A): HA 5.700 5.700 5.305 0.395 RESID 416 (A): CA 50.931 50.931 51.297 -0.366 RESID 416 (A): CB 21.821 21.821 22.983 -1.162 RESID 417 (I): N 124.237 124.237 125.360 -1.123 RESID 417 (I): HA 4.358 4.358 4.862 -0.504 RESID 417 (I): CA 60.965 60.965 59.006 1.959 RESID 417 (I): CB 38.954 38.954 41.020 -2.066 RESID 418 (V): N 131.353 131.353 132.100 -0.747 RESID 418 (V): HA 5.224 5.224 4.563 0.661 RESID 418 (V): C 175.050 175.050 175.168 -0.118 RESID 418 (V): CA 60.965 60.965 61.716 -0.751 RESID 418 (V): CB 33.775 33.775 32.464 1.311 RESID 419 (T): N 124.310 124.310 125.964 -1.654 RESID 419 (T): HA 4.999 4.999 4.655 0.344 RESID 419 (T): C 173.889 173.889 173.204 0.685 RESID 419 (T): CA 62.260 62.260 62.283 -0.024 RESID 419 (T): CB 70.005 70.005 69.509 0.496 RESID 420 (V): N 126.219 126.219 127.749 -1.530 RESID 420 (V): HA 4.608 4.608 4.692 -0.084 RESID 420 (V): C 174.836 174.836 176.298 -1.462 RESID 420 (V): CA 61.289 61.289 60.675 0.614 RESID 420 (V): CB 33.127 33.127 33.172 -0.045 RESID 421 (E): N 125.264 125.264 124.362 0.902 RESID 421 (E): HA 4.787 4.787 4.465 0.322 RESID 421 (E): C 175.157 175.157 175.902 -0.745 RESID 421 (E): CA 54.168 54.168 55.628 -1.460 RESID 421 (E): CB 33.451 33.451 29.691 3.760 RESID 422 (C): N 119.445 119.445 119.050 0.395 RESID 422 (C): HA 4.508 4.508 4.377 0.131 RESID 422 (C): C 174.637 174.637 173.777 0.860 RESID 422 (C): CA 57.084 57.084 59.679 -2.595 RESID 422 (C): CB 39.228 39.228 26.847 12.381 RESID 423 (G): N 114.615 114.615 110.431 4.184 RESID 423 (G): C 171.797 171.797 173.176 -1.379 RESID 423 (G): CA 45.074 45.074 44.771 0.303 RESID 424 (V): N 115.240 115.240 118.484 -3.244 RESID 424 (V): HA 4.009 4.009 4.025 -0.016 RESID 424 (V): C 175.829 175.829 175.083 0.746 RESID 424 (V): CA 64.257 64.257 63.695 0.562 RESID 424 (V): CB 32.480 32.480 32.228 0.252 RESID 425 (E): N 116.289 116.289 118.631 -2.342 RESID 425 (E): HA 4.572 4.572 4.521 0.051 RESID 425 (E): C 175.264 175.264 174.527 0.737 RESID 425 (E): CA 54.168 54.168 54.609 -0.441 RESID 425 (E): CB 33.775 33.775 32.146 1.629 RESID 426 (N): N 121.630 121.630 118.956 2.674 RESID 426 (N): HA 5.661 5.661 5.585 0.076 RESID 426 (N): C 176.165 176.165 174.715 1.450 RESID 426 (N): CA 53.593 53.593 52.416 1.177 RESID 426 (N): CB 38.542 38.542 39.104 -0.562 RESID 427 (E): N 123.287 123.287 120.262 3.025 RESID 427 (E): HA 4.748 4.748 4.809 -0.061 RESID 427 (E): C 175.706 175.706 174.341 1.365 RESID 427 (E): CA 55.642 55.642 54.569 1.073 RESID 427 (E): CB 34.673 34.673 33.606 1.067 RESID 428 (I): N 125.867 125.867 122.042 3.825 RESID 428 (I): HA 4.165 4.165 4.277 -0.112 RESID 428 (I): C 174.698 174.698 176.069 -1.371 RESID 428 (I): CA 62.584 62.584 61.755 0.829 RESID 428 (I): CB 38.650 38.650 37.951 0.699 RESID 429 (V): N 128.256 128.256 128.585 -0.329 RESID 429 (V): HA 3.943 3.943 3.916 0.027 RESID 429 (V): C 176.134 176.134 176.153 -0.019 RESID 429 (V): CA 64.484 64.484 63.659 0.825 RESID 429 (V): CB 33.160 33.160 32.545 0.615 RESID 430 (S): N 110.016 110.016 110.022 -0.006 RESID 430 (S): HA 4.593 4.593 4.692 -0.099 RESID 430 (S): C 172.194 172.194 171.797 0.397 RESID 430 (S): CA 57.728 57.728 57.152 0.576 RESID 430 (S): CB 65.150 65.150 66.694 -1.544 RESID 431 (V): N 120.091 120.091 122.175 -2.084 RESID 431 (V): HA 4.584 4.584 5.533 -0.949 RESID 431 (V): C 174.065 174.065 174.232 -0.167 RESID 431 (V): CA 62.260 62.260 60.200 2.060 RESID 431 (V): CB 35.425 35.425 34.932 0.493 RESID 432 (L): N 129.080 129.080 127.718 1.362 RESID 432 (L): HA 4.713 4.713 4.840 -0.127 RESID 432 (L): C 174.943 174.943 174.935 0.008 RESID 432 (L): CA 53.973 53.973 54.115 -0.142 RESID 432 (L): CB 46.447 46.447 46.325 0.122 RESID 433 (E): N 127.939 127.939 128.419 -0.480 RESID 433 (E): HA 4.295 4.295 4.125 0.170 RESID 433 (E): C 175.172 175.172 175.325 -0.153 RESID 433 (E): CA 55.187 55.187 55.870 -0.683 RESID 433 (E): CB 29.729 29.729 28.343 1.386 RESID 434 (A): N 131.855 131.855 129.883 1.972 RESID 434 (A): HA 4.324 4.324 4.454 -0.130 RESID 434 (A): C 177.646 177.646 177.546 0.100 RESID 434 (A): CA 53.214 53.214 52.652 0.562 RESID 434 (A): CB 19.383 19.383 20.282 -0.899 RESID 435 (Q): N 116.818 116.818 118.536 -1.718 RESID 435 (Q): HA 4.295 4.295 4.522 -0.227 RESID 435 (Q): C 175.019 175.019 175.847 -0.828 RESID 435 (Q): CA 55.463 55.463 54.041 1.422 RESID 435 (Q): CB 30.537 30.537 30.608 -0.071 RESID 436 (K): N 118.595 118.595 120.914 -2.319 RESID 436 (K): HA 3.819 3.819 4.068 -0.249 RESID 436 (K): C 176.882 176.882 176.257 0.625 RESID 436 (K): CA 57.820 57.820 56.510 1.310 RESID 436 (K): CB 31.185 31.185 29.682 1.503 RESID 437 (C): N 114.157 114.157 116.644 -2.487 RESID 437 (C): HA 4.001 4.001 4.366 -0.365 RESID 437 (C): C 171.491 171.491 174.559 -3.068 RESID 437 (C): CA 57.722 57.722 59.474 -1.752 RESID 437 (C): CB 42.191 42.191 24.858 17.333 RESID 438 (E): N 119.683 119.683 119.762 -0.079 RESID 438 (E): HA 4.861 4.861 5.071 -0.210 RESID 438 (E): C 174.943 174.943 174.876 0.067 RESID 438 (E): CA 55.463 55.463 54.373 1.089 RESID 438 (E): CB 32.156 32.156 32.505 -0.349 RESID 439 (Y): N 123.930 123.930 125.014 -1.084 RESID 439 (Y): HA 4.941 4.941 4.828 0.113 RESID 439 (Y): C 174.805 174.805 175.798 -0.993 RESID 439 (Y): CA 57.917 57.917 57.429 0.488 RESID 439 (Y): CB 40.249 40.249 39.620 0.629 RESID 440 (L): N 124.756 124.756 125.461 -0.705 RESID 440 (L): HA 5.116 5.116 4.410 0.706 RESID 440 (L): C 176.623 176.623 176.088 0.535 RESID 440 (L): CA 54.163 54.163 55.056 -0.893 RESID 440 (L): CB 42.191 42.191 41.202 0.989 RESID 441 (I): N 127.740 127.740 125.877 1.863 RESID 441 (I): HA 4.883 4.883 4.652 0.231 RESID 441 (I): C 173.828 173.828 175.062 -1.234 RESID 441 (I): CA 60.537 60.537 60.529 0.008 RESID 441 (I): CB 40.799 40.799 38.831 1.968 RESID 442 (K): N 128.166 128.166 128.371 -0.205 RESID 442 (K): HA 5.131 5.131 5.483 -0.352 RESID 442 (K): C 175.874 175.874 175.772 0.102 RESID 442 (K): CA 55.301 55.301 55.230 0.071 RESID 442 (K): CB 33.383 33.383 35.136 -1.752 RESID 443 (M): N 123.613 123.613 122.316 1.297 RESID 443 (M): HA 5.476 5.476 5.541 -0.065 RESID 443 (M): C 175.233 175.233 174.187 1.046 RESID 443 (M): CA 54.804 54.804 54.227 0.577 RESID 443 (M): CB 39.200 39.200 38.618 0.582 RESID 444 (K): N 119.622 119.622 118.391 1.231 RESID 444 (K): HA 5.511 5.511 4.881 0.630 RESID 444 (K): C 176.424 176.424 173.690 2.734 RESID 444 (K): CA 54.168 54.168 55.638 -1.470 RESID 444 (K): CB 37.015 37.015 36.212 0.804 RESID 445 (S): N 109.744 109.744 115.851 -6.107 RESID 445 (S): HA 4.961 4.961 4.927 0.034 RESID 445 (S): CA 56.110 56.110 55.905 0.205 RESID 445 (S): CB 66.445 66.445 66.103 0.342 RESID 446 (P): HA 5.080 5.080 4.696 0.384 RESID 446 (P): CA 64.664 64.664 65.008 -0.344 RESID 446 (P): CB 31.832 31.832 32.297 -0.466 RESID 447 (A): N 120.167 120.167 119.555 0.612 RESID 447 (A): HA 4.285 4.285 4.131 0.154 RESID 447 (A): C 177.646 177.646 178.805 -1.159 RESID 447 (A): CA 52.873 52.873 54.035 -1.163 RESID 447 (A): CB 19.879 19.879 17.980 1.899 RESID 448 (A): N 116.723 116.723 120.332 -3.609 RESID 448 (A): HA 3.944 3.944 4.084 -0.140 RESID 448 (A): C 176.714 176.714 178.769 -2.055 RESID 448 (A): CA 58.052 58.052 54.348 3.704 RESID 448 (A): CB 18.908 18.908 18.033 0.875 RESID 449 (C): N 117.982 117.982 116.517 1.465 RESID 449 (C): HA 4.752 4.752 4.381 0.371 RESID 449 (C): C 173.782 173.782 175.017 -1.235 RESID 449 (C): CA 55.786 55.786 60.050 -4.264 RESID 449 (C): CB 42.838 42.838 26.753 16.085 N HA C CA CB H RESID 360 (I): ----- 0.711 ----- 0.461 1.008 ----- RESID 362 (G): 0.814 ----- 0.365 1.747 ----- ----- RESID 363 (M): 0.406 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.364 ----- ----- ----- RESID 365 (T): 1.840 0.116 -1.042 -0.553 1.466 ----- RESID 366 (K): -0.640 0.158 0.364 0.029 0.673 ----- RESID 367 (R): -0.383 -0.077 0.546 2.217 1.075 ----- RESID 368 (E): 2.020 0.546 0.325 0.528 -0.987 ----- RESID 369 (I): -0.223 0.306 1.194 1.780 4.202 ----- RESID 370 (G): -0.808 ----- 0.062 0.980 ----- ----- RESID 371 (G): -5.857 ----- 0.427 -0.081 ----- ----- RESID 372 (Y): 0.293 -0.162 0.609 1.499 2.722 ----- RESID 373 (T): -2.587 -0.057 1.469 1.106 -0.636 ----- RESID 374 (Y): 1.198 -0.176 -0.607 0.231 0.571 ----- RESID 375 (K): -3.731 0.114 0.224 0.058 0.643 ----- RESID 376 (V): -1.588 0.075 -0.336 0.394 2.706 ----- RESID 377 (V): -0.099 0.596 4.239 -2.693 -0.017 ----- RESID 378 (F): 16.839 -0.256 ----- 0.427 0.301 ----- RESID 379 (Y): -6.205 -0.888 -2.707 -0.902 -1.292 ----- RESID 380 (E): -3.550 0.787 -1.640 0.038 1.783 ----- RESID 381 (N): 8.802 1.660 -0.418 -0.083 2.521 ----- RESID 382 (V): -1.837 0.178 -0.044 -0.543 0.822 ----- RESID 383 (F): 0.570 0.352 0.462 1.703 1.746 ----- RESID 384 (Q): 3.486 -0.832 -1.418 0.732 2.558 ----- RESID 385 (D): -0.796 -0.015 1.036 0.402 -0.882 ----- RESID 386 (S): 4.935 0.032 0.038 0.391 -1.768 ----- RESID 387 (I): 0.856 -0.160 0.931 0.522 -1.108 ----- RESID 388 (L): 1.464 -0.797 0.261 0.683 0.543 ----- RESID 389 (L): 1.741 0.016 -2.224 -2.259 -0.554 ----- RESID 390 (G): 28.025 ----- -0.760 1.393 ----- ----- RESID 391 (N): 3.452 0.562 2.729 0.010 -1.078 ----- RESID 392 (F): 1.614 -1.061 ----- 1.432 -0.506 ----- RESID 393 (A): 1.160 -0.072 -0.293 0.743 1.039 ----- RESID 394 (S): -1.528 0.071 -0.465 1.426 1.219 ----- RESID 395 (Q): 1.069 -0.123 ----- 0.409 -0.178 ----- RESID 396 (E): 4.106 -0.183 ----- 1.986 1.817 ----- RESID 397 (G): 4.563 ----- -0.114 1.422 ----- ----- RESID 398 (N): 3.016 0.108 -2.472 0.028 -1.369 ----- RESID 399 (V): -2.546 0.277 1.240 0.373 0.093 ----- RESID 400 (L): 2.433 0.460 -0.297 1.859 1.097 ----- RESID 401 (K): 0.714 0.131 0.038 2.902 -1.491 ----- RESID 402 (Y): 0.218 -0.390 0.749 -0.325 -1.533 ----- RESID 403 (E): -1.909 0.107 0.166 1.240 0.982 ----- RESID 404 (N): 1.746 -0.102 0.503 0.815 -0.003 ----- RESID 405 (G): -1.993 ----- -0.831 -0.511 ----- ----- RESID 406 (Q): -1.679 -0.139 1.933 2.020 -0.362 ----- RESID 407 (S): 3.302 0.106 -0.816 1.326 -0.099 ----- RESID 408 (C): 2.510 0.251 3.100 -2.190 16.721 ----- RESID 409 (A): -7.518 0.294 ----- -0.528 43.801 ----- RESID 410 (N): -0.891 -0.243 -1.204 0.179 -1.242 ----- RESID 411 (G): -1.627 ----- ----- 1.588 ----- ----- RESID 412 (P): ----- 0.190 -0.049 -0.760 0.506 ----- RESID 413 (H): 0.667 -0.311 2.297 2.546 -2.224 ----- RESID 414 (R): 0.497 0.569 -1.067 -0.278 1.467 ----- RESID 415 (S): -6.027 -0.400 1.267 1.314 0.752 ----- RESID 416 (A): -5.686 0.395 ----- -0.366 -1.162 ----- RESID 417 (I): -1.123 -0.504 ----- 1.959 -2.066 ----- RESID 418 (V): -0.747 0.661 -0.118 -0.751 1.311 ----- RESID 419 (T): -1.654 0.344 0.685 -0.024 0.496 ----- RESID 420 (V): -1.530 -0.084 -1.462 0.614 -0.045 ----- RESID 421 (E): 0.902 0.322 -0.745 -1.460 3.760 ----- RESID 422 (C): 0.395 0.131 0.860 -2.595 12.381 ----- RESID 423 (G): 4.184 ----- -1.379 0.303 ----- ----- RESID 424 (V): -3.244 -0.016 0.746 0.562 0.252 ----- RESID 425 (E): -2.342 0.051 0.737 -0.441 1.629 ----- RESID 426 (N): 2.674 0.076 1.450 1.177 -0.562 ----- RESID 427 (E): 3.025 -0.061 1.365 1.073 1.067 ----- RESID 428 (I): 3.825 -0.112 -1.371 0.829 0.699 ----- RESID 429 (V): -0.329 0.027 -0.019 0.825 0.615 ----- RESID 430 (S): -0.006 -0.099 0.397 0.576 -1.544 ----- RESID 431 (V): -2.084 -0.949 -0.167 2.060 0.493 ----- RESID 432 (L): 1.362 -0.127 0.008 -0.142 0.122 ----- RESID 433 (E): -0.480 0.170 -0.153 -0.683 1.386 ----- RESID 434 (A): 1.972 -0.130 0.100 0.562 -0.899 ----- RESID 435 (Q): -1.718 -0.227 -0.828 1.422 -0.071 ----- RESID 436 (K): -2.319 -0.249 0.625 1.310 1.503 ----- RESID 437 (C): -2.487 -0.365 -3.068 -1.752 17.333 ----- RESID 438 (E): -0.079 -0.210 0.067 1.089 -0.349 ----- RESID 439 (Y): -1.084 0.113 -0.993 0.488 0.629 ----- RESID 440 (L): -0.705 0.706 0.535 -0.893 0.989 ----- RESID 441 (I): 1.863 0.231 -1.234 0.008 1.968 ----- RESID 442 (K): -0.205 -0.352 0.102 0.071 -1.752 ----- RESID 443 (M): 1.297 -0.065 1.046 0.577 0.582 ----- RESID 444 (K): 1.231 0.630 2.734 -1.470 0.804 ----- RESID 445 (S): -6.107 0.034 ----- 0.205 0.342 ----- RESID 446 (P): ----- 0.384 ----- -0.344 -0.466 ----- RESID 447 (A): 0.612 0.154 -1.159 -1.163 1.899 ----- RESID 448 (A): -3.609 -0.140 -2.055 3.704 0.875 ----- RESID 449 (C): 1.465 0.371 -1.235 -4.264 16.085 ----- DATA CS_STAT_INFO N RMS: 4.486 ppm Count: 85 Average Difference: -0.442 +/- 4.490 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 88 Average Difference: -0.025 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 77 Average Difference: -0.037 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 88 Average Difference: -0.337 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 6.178 ppm Count: 80 Average Difference: -1.715 +/- 5.972 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.321 0.185 RESID 359 (A): CA 51.578 51.578 51.930 -0.352 RESID 359 (A): CB 18.908 18.908 19.500 -0.592 RESID 360 (I): HA 4.756 4.756 4.063 0.693 RESID 360 (I): CA 60.965 60.965 60.564 0.401 RESID 360 (I): CB 38.954 38.954 36.778 2.176 RESID 362 (G): N 113.827 113.827 113.530 0.297 RESID 362 (G): C 174.372 174.372 174.216 0.156 RESID 362 (G): CA 45.751 45.751 44.648 1.103 RESID 363 (M): N 121.177 121.177 119.967 1.210 RESID 364 (E): C 175.822 175.822 177.382 -1.560 RESID 365 (T): N 121.793 121.793 116.433 5.360 RESID 365 (T): HA 4.575 4.575 4.679 -0.104 RESID 365 (T): C 172.171 172.171 172.736 -0.565 RESID 365 (T): CA 62.890 62.890 61.848 1.042 RESID 365 (T): CB 70.786 70.786 70.564 0.222 RESID 366 (K): N 125.333 125.333 123.959 1.374 RESID 366 (K): HA 5.860 5.860 5.439 0.421 RESID 366 (K): C 176.078 176.078 175.209 0.869 RESID 366 (K): CA 54.618 54.618 54.781 -0.163 RESID 366 (K): CB 37.335 37.335 36.157 1.178 RESID 367 (R): N 121.286 121.286 121.265 0.021 RESID 367 (R): HA 4.470 4.470 4.552 -0.082 RESID 367 (R): C 174.065 174.065 173.907 0.158 RESID 367 (R): CA 57.464 57.464 55.079 2.385 RESID 367 (R): CB 35.582 35.582 34.718 0.864 RESID 368 (E): N 129.225 129.225 126.565 2.660 RESID 368 (E): HA 5.389 5.389 4.719 0.670 RESID 368 (E): C 175.754 175.754 175.498 0.256 RESID 368 (E): CA 55.946 55.946 55.726 0.220 RESID 368 (E): CB 29.944 29.944 29.902 0.042 RESID 369 (I): N 128.084 128.084 124.695 3.389 RESID 369 (I): HA 4.444 4.444 4.227 0.217 RESID 369 (I): C 177.085 177.085 176.173 0.912 RESID 369 (I): CA 61.613 61.613 60.270 1.343 RESID 369 (I): CB 42.191 42.191 39.572 2.619 RESID 370 (G): N 116.805 116.805 116.734 0.071 RESID 370 (G): C 175.037 175.037 174.809 0.228 RESID 370 (G): CA 47.351 47.351 45.135 2.216 RESID 371 (G): N 105.788 105.788 105.128 0.660 RESID 371 (G): C 173.492 173.492 173.543 -0.051 RESID 371 (G): CA 44.752 44.752 44.939 -0.187 RESID 372 (Y): N 118.749 118.749 117.664 1.085 RESID 372 (Y): HA 4.893 4.893 4.891 0.002 RESID 372 (Y): C 174.592 174.592 174.414 0.178 RESID 372 (Y): CA 56.434 56.434 54.440 1.994 RESID 372 (Y): CB 42.516 42.516 39.441 3.075 RESID 373 (T): N 118.170 118.170 120.116 -1.946 RESID 373 (T): HA 4.563 4.563 4.573 -0.010 RESID 373 (T): C 175.141 175.141 173.901 1.240 RESID 373 (T): CA 63.555 63.555 63.130 0.425 RESID 373 (T): CB 68.637 68.637 68.669 -0.032 RESID 374 (Y): N 130.644 130.644 129.144 1.500 RESID 374 (Y): HA 5.183 5.183 5.441 -0.258 RESID 374 (Y): C 174.317 174.317 174.970 -0.653 RESID 374 (Y): CA 58.376 58.376 57.803 0.573 RESID 374 (Y): CB 40.563 40.563 39.582 0.981 RESID 375 (K): N 121.820 121.820 125.102 -3.282 RESID 375 (K): HA 5.198 5.198 4.994 0.204 RESID 375 (K): C 174.897 174.897 174.964 -0.067 RESID 375 (K): CA 54.815 54.815 54.917 -0.102 RESID 375 (K): CB 36.822 36.822 36.238 0.584 RESID 376 (V): N 126.333 126.333 128.008 -1.675 RESID 376 (V): HA 4.186 4.186 4.064 0.122 RESID 376 (V): C 174.698 174.698 174.206 0.492 RESID 376 (V): CA 61.903 61.903 61.731 0.172 RESID 376 (V): CB 34.422 34.422 32.428 1.994 RESID 377 (V): N 127.415 127.415 127.395 0.020 RESID 377 (V): HA 4.886 4.886 4.492 0.394 RESID 377 (V): C 179.952 179.952 175.680 4.272 RESID 377 (V): CA 61.031 61.031 60.526 0.504 RESID 377 (V): CB 32.480 32.480 31.600 0.880 RESID 378 (F): N 131.660 131.660 127.283 4.377 RESID 378 (F): HA 3.900 3.900 4.490 -0.590 RESID 378 (F): CA 60.318 60.318 60.776 -0.458 RESID 378 (F): CB 37.821 37.821 38.741 -0.920 RESID 379 (Y): N 111.498 111.498 120.230 -8.732 RESID 379 (Y): HA 2.952 2.952 3.893 -0.941 RESID 379 (Y): C 173.354 173.354 175.023 -1.669 RESID 379 (Y): CA 60.642 60.642 60.293 0.349 RESID 379 (Y): CB 35.393 35.393 35.970 -0.577 RESID 380 (E): N 115.360 115.360 117.383 -2.023 RESID 380 (E): HA 5.070 5.070 4.761 0.309 RESID 380 (E): C 174.225 174.225 175.447 -1.222 RESID 380 (E): CA 58.376 58.376 57.403 0.973 RESID 380 (E): CB 32.156 32.156 32.379 -0.223 RESID 381 (N): N 120.245 120.245 112.745 7.500 RESID 381 (N): HA 5.729 5.729 3.978 1.751 RESID 381 (N): C 172.133 172.133 172.331 -0.198 RESID 381 (N): CA 52.225 52.225 52.648 -0.423 RESID 381 (N): CB 42.105 42.105 39.244 2.861 RESID 382 (V): N 115.683 115.683 117.814 -2.131 RESID 382 (V): HA 4.890 4.890 4.986 -0.096 RESID 382 (V): C 174.072 174.072 174.179 -0.107 RESID 382 (V): CA 60.386 60.386 60.382 0.004 RESID 382 (V): CB 35.425 35.425 34.641 0.784 RESID 383 (F): N 124.373 124.373 124.067 0.306 RESID 383 (F): HA 5.316 5.316 5.051 0.265 RESID 383 (F): C 174.592 174.592 174.237 0.355 RESID 383 (F): CA 57.388 57.388 55.784 1.604 RESID 383 (F): CB 45.087 45.087 43.390 1.697 RESID 384 (Q): N 121.774 121.774 117.404 4.370 RESID 384 (Q): HA 4.023 4.023 4.780 -0.757 RESID 384 (Q): C 174.408 174.408 175.640 -1.232 RESID 384 (Q): CA 54.694 54.694 53.825 0.869 RESID 384 (Q): CB 32.986 32.986 29.574 3.412 RESID 385 (D): N 127.342 127.342 127.971 -0.629 RESID 385 (D): HA 4.178 4.178 4.096 0.082 RESID 385 (D): C 176.394 176.394 175.919 0.475 RESID 385 (D): CA 58.135 58.135 57.244 0.891 RESID 385 (D): CB 39.226 39.226 39.850 -0.624 RESID 386 (S): N 118.793 118.793 113.274 5.519 RESID 386 (S): HA 4.606 4.606 4.596 0.010 RESID 386 (S): C 173.935 173.935 173.853 0.082 RESID 386 (S): CA 58.700 58.700 58.517 0.184 RESID 386 (S): CB 63.999 63.999 65.609 -1.610 RESID 387 (I): N 125.125 125.125 124.558 0.567 RESID 387 (I): HA 4.063 4.063 4.219 -0.156 RESID 387 (I): C 175.248 175.248 174.500 0.748 RESID 387 (I): CA 61.372 61.372 59.788 1.584 RESID 387 (I): CB 38.327 38.327 37.530 0.797 RESID 388 (L): N 130.240 130.240 130.287 -0.047 RESID 388 (L): HA 3.715 3.715 4.426 -0.711 RESID 388 (L): C 176.058 176.058 176.353 -0.295 RESID 388 (L): CA 55.567 55.567 54.534 1.033 RESID 388 (L): CB 43.271 43.271 42.333 0.938 RESID 389 (L): N 128.636 128.636 127.816 0.820 RESID 389 (L): HA 4.123 4.123 4.116 0.007 RESID 389 (L): C 175.126 175.126 177.868 -2.742 RESID 389 (L): CA 55.222 55.222 57.578 -2.356 RESID 389 (L): CB 41.444 41.444 42.078 -0.634 RESID 390 (G): N 129.225 129.225 101.214 28.011 RESID 390 (G): C 171.140 171.140 171.831 -0.691 RESID 390 (G): CA 45.751 45.751 44.688 1.063 RESID 391 (N): N 119.735 119.735 116.424 3.311 RESID 391 (N): HA 5.819 5.819 5.396 0.423 RESID 391 (N): C 176.882 176.882 174.314 2.568 RESID 391 (N): CA 52.209 52.209 52.193 0.016 RESID 391 (N): CB 41.951 41.951 43.098 -1.147 RESID 392 (F): N 124.120 124.120 123.672 0.448 RESID 392 (F): HA 3.166 3.166 4.431 -1.265 RESID 392 (F): CA 61.613 61.613 60.252 1.361 RESID 392 (F): CB 38.630 38.630 39.182 -0.552 RESID 393 (A): N 129.822 129.822 130.720 -0.898 RESID 393 (A): HA 4.312 4.312 4.171 0.141 RESID 393 (A): C 175.936 175.936 175.957 -0.021 RESID 393 (A): CA 52.993 52.993 52.029 0.965 RESID 393 (A): CB 21.700 21.700 20.543 1.157 RESID 394 (S): N 108.258 108.258 113.308 -5.050 RESID 394 (S): HA 4.256 4.256 4.345 -0.089 RESID 394 (S): C 170.972 170.972 172.221 -1.249 RESID 394 (S): CA 58.531 58.531 57.334 1.196 RESID 394 (S): CB 64.801 64.801 65.894 -1.093 RESID 395 (Q): N 121.032 121.032 122.930 -1.898 RESID 395 (Q): HA 4.644 4.644 4.547 0.097 RESID 395 (Q): CA 55.139 55.139 55.043 0.096 RESID 395 (Q): CB 31.832 31.832 30.215 1.617 RESID 396 (E): N 127.885 127.885 127.668 0.217 RESID 396 (E): HA 4.422 4.422 4.555 -0.133 RESID 396 (E): CA 57.405 57.405 55.189 2.216 RESID 396 (E): CB 32.480 32.480 31.446 1.034 RESID 397 (G): N 121.260 121.260 117.188 4.072 RESID 397 (G): C 174.332 174.332 173.956 0.376 RESID 397 (G): CA 48.017 48.017 46.413 1.603 RESID 398 (N): N 127.206 127.206 123.309 3.897 RESID 398 (N): HA 4.915 4.915 4.827 0.088 RESID 398 (N): C 172.835 172.835 174.735 -1.900 RESID 398 (N): CA 53.176 53.176 52.650 0.526 RESID 398 (N): CB 38.306 38.306 39.696 -1.390 RESID 399 (V): N 118.765 118.765 120.470 -1.705 RESID 399 (V): HA 4.924 4.924 4.404 0.520 RESID 399 (V): C 175.691 175.691 174.330 1.361 RESID 399 (V): CA 62.260 62.260 61.055 1.205 RESID 399 (V): CB 33.383 33.383 34.373 -0.990 RESID 400 (L): N 129.723 129.723 127.388 2.335 RESID 400 (L): HA 5.022 5.022 4.567 0.455 RESID 400 (L): C 174.866 174.866 175.175 -0.309 RESID 400 (L): CA 55.301 55.301 52.960 2.341 RESID 400 (L): CB 45.099 45.099 41.920 3.179 RESID 401 (K): N 122.753 122.753 124.999 -2.246 RESID 401 (K): HA 4.929 4.929 4.691 0.238 RESID 401 (K): C 174.790 174.790 174.458 0.332 RESID 401 (K): CA 56.670 56.670 53.817 2.853 RESID 401 (K): CB 33.451 33.451 34.288 -0.837 RESID 402 (Y): N 124.527 124.527 125.916 -1.389 RESID 402 (Y): HA 4.852 4.852 5.332 -0.480 RESID 402 (Y): C 175.264 175.264 174.699 0.565 RESID 402 (Y): CA 56.439 56.439 56.153 0.286 RESID 402 (Y): CB 38.954 38.954 40.744 -1.790 RESID 403 (E): N 120.462 120.462 120.603 -0.141 RESID 403 (E): HA 4.969 4.969 4.946 0.023 RESID 403 (E): C 175.981 175.981 176.502 -0.521 RESID 403 (E): CA 54.957 54.957 53.961 0.996 RESID 403 (E): CB 35.114 35.114 33.264 1.850 RESID 404 (N): N 116.295 116.295 114.878 1.417 RESID 404 (N): HA 4.048 4.048 4.266 -0.218 RESID 404 (N): C 175.416 175.416 174.558 0.858 RESID 404 (N): CA 55.073 55.073 53.889 1.184 RESID 404 (N): CB 36.965 36.965 37.234 -0.269 RESID 405 (G): N 104.077 104.077 105.910 -1.833 RESID 405 (G): C 172.713 172.713 173.931 -1.218 RESID 405 (G): CA 44.107 44.107 44.569 -0.462 RESID 406 (Q): N 117.883 117.883 119.215 -1.332 RESID 406 (Q): HA 4.373 4.373 4.388 -0.014 RESID 406 (Q): C 178.227 178.227 176.237 1.990 RESID 406 (Q): CA 57.489 57.489 55.598 1.891 RESID 406 (Q): CB 29.890 29.890 29.485 0.404 RESID 407 (S): N 121.774 121.774 118.144 3.630 RESID 407 (S): HA 4.307 4.307 3.847 0.460 RESID 407 (S): C 174.775 174.775 175.171 -0.396 RESID 407 (S): CA 60.965 60.965 60.300 0.666 RESID 407 (S): CB 63.555 63.555 63.153 0.402 RESID 408 (C): N 122.264 122.264 123.825 -1.561 RESID 408 (C): HA 4.852 4.852 4.227 0.625 RESID 408 (C): C 178.776 178.776 173.770 5.006 RESID 408 (C): CA 55.139 55.139 59.116 -3.977 RESID 408 (C): CB 44.133 44.133 27.107 17.026 RESID 409 (A): N 115.865 115.865 120.565 -4.700 RESID 409 (A): HA 4.225 4.225 4.450 -0.225 RESID 409 (A): CA 52.869 52.869 51.639 1.230 RESID 409 (A): CB 60.310 60.310 19.344 40.966 RESID 410 (N): N 115.351 115.351 119.977 -4.626 RESID 410 (N): HA 4.683 4.683 4.665 0.018 RESID 410 (N): C 174.668 174.668 174.979 -0.311 RESID 410 (N): CA 53.516 53.516 53.044 0.471 RESID 410 (N): CB 38.955 38.955 36.898 2.057 RESID 411 (G): N 107.817 107.817 113.017 -5.200 RESID 411 (G): CA 45.750 45.750 45.705 0.045 RESID 412 (P): HA 4.530 4.530 4.915 -0.385 RESID 412 (P): C 176.562 176.562 176.032 0.530 RESID 412 (P): CA 63.546 63.546 62.200 1.345 RESID 412 (P): CB 32.803 32.803 32.636 0.167 RESID 413 (H): N 114.518 114.518 116.020 -1.502 RESID 413 (H): HA 4.373 4.373 5.034 -0.661 RESID 413 (H): C 175.997 175.997 175.396 0.601 RESID 413 (H): CA 57.398 57.398 55.469 1.929 RESID 413 (H): CB 30.687 30.687 32.733 -2.046 RESID 414 (R): N 122.589 122.589 118.959 3.630 RESID 414 (R): HA 5.053 5.053 4.862 0.191 RESID 414 (R): C 173.981 173.981 175.883 -1.902 RESID 414 (R): CA 56.751 56.751 56.231 0.520 RESID 414 (R): CB 33.451 33.451 32.804 0.647 RESID 415 (S): N 111.423 111.423 112.673 -1.250 RESID 415 (S): HA 5.067 5.067 5.248 -0.181 RESID 415 (S): C 173.522 173.522 172.603 0.919 RESID 415 (S): CA 58.052 58.052 57.585 0.467 RESID 415 (S): CB 66.445 66.445 67.156 -0.711 RESID 416 (A): N 118.915 118.915 122.418 -3.503 RESID 416 (A): HA 5.700 5.700 5.491 0.209 RESID 416 (A): CA 50.931 50.931 50.868 0.063 RESID 416 (A): CB 21.821 21.821 23.155 -1.334 RESID 417 (I): N 124.237 124.237 123.975 0.262 RESID 417 (I): HA 4.358 4.358 5.087 -0.729 RESID 417 (I): CA 60.965 60.965 59.177 1.788 RESID 417 (I): CB 38.954 38.954 42.468 -3.514 RESID 418 (V): N 131.353 131.353 130.991 0.362 RESID 418 (V): HA 5.224 5.224 4.755 0.469 RESID 418 (V): C 175.050 175.050 174.517 0.533 RESID 418 (V): CA 60.965 60.965 60.280 0.685 RESID 418 (V): CB 33.775 33.775 33.191 0.584 RESID 419 (T): N 124.310 124.310 126.922 -2.612 RESID 419 (T): HA 4.999 4.999 4.542 0.457 RESID 419 (T): C 173.889 173.889 173.088 0.801 RESID 419 (T): CA 62.260 62.260 61.509 0.751 RESID 419 (T): CB 70.005 70.005 69.452 0.553 RESID 420 (V): N 126.219 126.219 127.485 -1.266 RESID 420 (V): HA 4.608 4.608 4.681 -0.073 RESID 420 (V): C 174.836 174.836 176.727 -1.891 RESID 420 (V): CA 61.289 61.289 60.130 1.159 RESID 420 (V): CB 33.127 33.127 33.407 -0.280 RESID 421 (E): N 125.264 125.264 125.281 -0.017 RESID 421 (E): HA 4.787 4.787 4.395 0.392 RESID 421 (E): C 175.157 175.157 175.536 -0.379 RESID 421 (E): CA 54.168 54.168 55.877 -1.708 RESID 421 (E): CB 33.451 33.451 29.388 4.063 RESID 422 (C): N 119.445 119.445 119.272 0.173 RESID 422 (C): HA 4.508 4.508 4.401 0.107 RESID 422 (C): C 174.637 174.637 173.598 1.039 RESID 422 (C): CA 57.084 57.084 59.023 -1.939 RESID 422 (C): CB 39.228 39.228 26.273 12.956 RESID 423 (G): N 114.615 114.615 112.112 2.503 RESID 423 (G): C 171.797 171.797 172.991 -1.194 RESID 423 (G): CA 45.074 45.074 44.760 0.314 RESID 424 (V): N 115.240 115.240 117.324 -2.084 RESID 424 (V): HA 4.009 4.009 4.133 -0.124 RESID 424 (V): C 175.829 175.829 175.452 0.377 RESID 424 (V): CA 64.257 64.257 63.309 0.948 RESID 424 (V): CB 32.480 32.480 32.848 -0.368 RESID 425 (E): N 116.289 116.289 119.220 -2.931 RESID 425 (E): HA 4.572 4.572 4.495 0.077 RESID 425 (E): C 175.264 175.264 174.778 0.486 RESID 425 (E): CA 54.168 54.168 54.748 -0.580 RESID 425 (E): CB 33.775 33.775 33.010 0.765 RESID 426 (N): N 121.630 121.630 121.817 -0.187 RESID 426 (N): HA 5.661 5.661 5.349 0.312 RESID 426 (N): C 176.165 176.165 174.685 1.480 RESID 426 (N): CA 53.593 53.593 52.806 0.787 RESID 426 (N): CB 38.542 38.542 39.636 -1.094 RESID 427 (E): N 123.287 123.287 124.186 -0.899 RESID 427 (E): HA 4.748 4.748 4.674 0.074 RESID 427 (E): C 175.706 175.706 174.324 1.382 RESID 427 (E): CA 55.642 55.642 55.223 0.419 RESID 427 (E): CB 34.673 34.673 34.017 0.656 RESID 428 (I): N 125.867 125.867 126.038 -0.171 RESID 428 (I): HA 4.165 4.165 4.033 0.132 RESID 428 (I): C 174.698 174.698 176.099 -1.401 RESID 428 (I): CA 62.584 62.584 62.167 0.417 RESID 428 (I): CB 38.650 38.650 37.463 1.187 RESID 429 (V): N 128.256 128.256 128.827 -0.571 RESID 429 (V): HA 3.943 3.943 3.947 -0.004 RESID 429 (V): C 176.134 176.134 176.372 -0.238 RESID 429 (V): CA 64.484 64.484 63.557 0.927 RESID 429 (V): CB 33.160 33.160 32.416 0.744 RESID 430 (S): N 110.016 110.016 110.061 -0.045 RESID 430 (S): HA 4.593 4.593 4.627 -0.034 RESID 430 (S): C 172.194 172.194 171.804 0.390 RESID 430 (S): CA 57.728 57.728 57.233 0.495 RESID 430 (S): CB 65.150 65.150 66.365 -1.215 RESID 431 (V): N 120.091 120.091 120.704 -0.613 RESID 431 (V): HA 4.584 4.584 5.204 -0.620 RESID 431 (V): C 174.065 174.065 174.864 -0.799 RESID 431 (V): CA 62.260 62.260 61.041 1.220 RESID 431 (V): CB 35.425 35.425 34.464 0.961 RESID 432 (L): N 129.080 129.080 126.556 2.524 RESID 432 (L): HA 4.713 4.713 4.851 -0.138 RESID 432 (L): C 174.943 174.943 175.266 -0.323 RESID 432 (L): CA 53.973 53.973 53.764 0.209 RESID 432 (L): CB 46.447 46.447 46.661 -0.214 RESID 433 (E): N 127.939 127.939 128.168 -0.229 RESID 433 (E): HA 4.295 4.295 4.337 -0.042 RESID 433 (E): C 175.172 175.172 175.313 -0.141 RESID 433 (E): CA 55.187 55.187 55.676 -0.489 RESID 433 (E): CB 29.729 29.729 28.916 0.813 RESID 434 (A): N 131.855 131.855 129.622 2.233 RESID 434 (A): HA 4.324 4.324 4.470 -0.146 RESID 434 (A): C 177.646 177.646 177.673 -0.027 RESID 434 (A): CA 53.214 53.214 52.781 0.433 RESID 434 (A): CB 19.383 19.383 20.249 -0.866 RESID 435 (Q): N 116.818 116.818 118.761 -1.943 RESID 435 (Q): HA 4.295 4.295 4.511 -0.216 RESID 435 (Q): C 175.019 175.019 175.551 -0.532 RESID 435 (Q): CA 55.463 55.463 54.022 1.441 RESID 435 (Q): CB 30.537 30.537 30.771 -0.234 RESID 436 (K): N 118.595 118.595 120.991 -2.396 RESID 436 (K): HA 3.819 3.819 4.033 -0.214 RESID 436 (K): C 176.882 176.882 176.344 0.538 RESID 436 (K): CA 57.820 57.820 56.613 1.207 RESID 436 (K): CB 31.185 31.185 29.575 1.610 RESID 437 (C): N 114.157 114.157 117.000 -2.843 RESID 437 (C): HA 4.001 4.001 3.907 0.094 RESID 437 (C): C 171.491 171.491 173.818 -2.327 RESID 437 (C): CA 57.722 57.722 59.535 -1.813 RESID 437 (C): CB 42.191 42.191 25.237 16.954 RESID 438 (E): N 119.683 119.683 119.622 0.061 RESID 438 (E): HA 4.861 4.861 5.075 -0.214 RESID 438 (E): C 174.943 174.943 174.921 0.022 RESID 438 (E): CA 55.463 55.463 54.407 1.056 RESID 438 (E): CB 32.156 32.156 32.508 -0.353 RESID 439 (Y): N 123.930 123.930 124.804 -0.874 RESID 439 (Y): HA 4.941 4.941 4.808 0.133 RESID 439 (Y): C 174.805 174.805 175.630 -0.825 RESID 439 (Y): CA 57.917 57.917 57.382 0.535 RESID 439 (Y): CB 40.249 40.249 39.662 0.587 RESID 440 (L): N 124.756 124.756 125.472 -0.716 RESID 440 (L): HA 5.116 5.116 4.647 0.469 RESID 440 (L): C 176.623 176.623 176.381 0.242 RESID 440 (L): CA 54.163 54.163 54.573 -0.410 RESID 440 (L): CB 42.191 42.191 41.538 0.653 RESID 441 (I): N 127.740 127.740 126.889 0.851 RESID 441 (I): HA 4.883 4.883 4.274 0.609 RESID 441 (I): C 173.828 173.828 174.769 -0.941 RESID 441 (I): CA 60.537 60.537 60.729 -0.192 RESID 441 (I): CB 40.799 40.799 38.892 1.907 RESID 442 (K): N 128.166 128.166 128.651 -0.485 RESID 442 (K): HA 5.131 5.131 5.271 -0.140 RESID 442 (K): C 175.874 175.874 174.893 0.981 RESID 442 (K): CA 55.301 55.301 54.547 0.754 RESID 442 (K): CB 33.383 33.383 34.555 -1.172 RESID 443 (M): N 123.613 123.613 123.802 -0.189 RESID 443 (M): HA 5.476 5.476 5.365 0.111 RESID 443 (M): C 175.233 175.233 174.258 0.975 RESID 443 (M): CA 54.804 54.804 54.275 0.529 RESID 443 (M): CB 39.200 39.200 38.543 0.657 RESID 444 (K): N 119.622 119.622 117.902 1.720 RESID 444 (K): HA 5.511 5.511 4.748 0.763 RESID 444 (K): C 176.424 176.424 174.045 2.379 RESID 444 (K): CA 54.168 54.168 55.745 -1.577 RESID 444 (K): CB 37.015 37.015 35.761 1.254 RESID 445 (S): N 109.744 109.744 115.524 -5.780 RESID 445 (S): HA 4.961 4.961 4.963 -0.002 RESID 445 (S): CA 56.110 56.110 54.564 1.546 RESID 445 (S): CB 66.445 66.445 66.139 0.306 RESID 446 (P): HA 5.080 5.080 4.636 0.444 RESID 446 (P): CA 64.664 64.664 64.840 -0.176 RESID 446 (P): CB 31.832 31.832 32.249 -0.417 RESID 447 (A): N 120.167 120.167 121.352 -1.185 RESID 447 (A): HA 4.285 4.285 4.280 0.005 RESID 447 (A): C 177.646 177.646 177.987 -0.341 RESID 447 (A): CA 52.873 52.873 53.498 -0.625 RESID 447 (A): CB 19.879 19.879 18.212 1.667 RESID 448 (A): N 116.723 116.723 117.672 -0.949 RESID 448 (A): HA 3.944 3.944 4.314 -0.370 RESID 448 (A): C 176.714 176.714 177.177 -0.463 RESID 448 (A): CA 58.052 58.052 51.846 6.206 RESID 448 (A): CB 18.908 18.908 19.282 -0.374 RESID 449 (C): N 117.982 117.982 117.630 0.352 RESID 449 (C): HA 4.752 4.752 4.350 0.402 RESID 449 (C): C 173.782 173.782 174.391 -0.609 RESID 449 (C): CA 55.786 55.786 60.462 -4.676 RESID 449 (C): CB 42.838 42.838 26.837 16.001 N HA C CA CB H RESID 360 (I): ----- 0.693 ----- 0.401 2.176 ----- RESID 362 (G): 0.297 ----- 0.156 1.103 ----- ----- RESID 363 (M): 1.210 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -1.560 ----- ----- ----- RESID 365 (T): 5.360 -0.104 -0.565 1.042 0.222 ----- RESID 366 (K): 1.374 0.421 0.869 -0.163 1.178 ----- RESID 367 (R): 0.021 -0.082 0.158 2.385 0.864 ----- RESID 368 (E): 2.660 0.670 0.256 0.220 0.042 ----- RESID 369 (I): 3.389 0.217 0.912 1.343 2.619 ----- RESID 370 (G): 0.071 ----- 0.228 2.216 ----- ----- RESID 371 (G): 0.660 ----- -0.051 -0.187 ----- ----- RESID 372 (Y): 1.085 0.002 0.178 1.994 3.075 ----- RESID 373 (T): -1.946 -0.010 1.240 0.425 -0.032 ----- RESID 374 (Y): 1.500 -0.258 -0.653 0.573 0.981 ----- RESID 375 (K): -3.282 0.204 -0.067 -0.102 0.584 ----- RESID 376 (V): -1.675 0.122 0.492 0.172 1.994 ----- RESID 377 (V): 0.020 0.394 4.272 0.504 0.880 ----- RESID 378 (F): 4.377 -0.590 ----- -0.458 -0.920 ----- RESID 379 (Y): -8.732 -0.941 -1.669 0.349 -0.577 ----- RESID 380 (E): -2.023 0.309 -1.222 0.973 -0.223 ----- RESID 381 (N): 7.500 1.751 -0.198 -0.423 2.861 ----- RESID 382 (V): -2.131 -0.096 -0.107 0.004 0.784 ----- RESID 383 (F): 0.306 0.265 0.355 1.604 1.697 ----- RESID 384 (Q): 4.370 -0.757 -1.232 0.869 3.412 ----- RESID 385 (D): -0.629 0.082 0.475 0.891 -0.624 ----- RESID 386 (S): 5.519 0.010 0.082 0.184 -1.610 ----- RESID 387 (I): 0.567 -0.156 0.748 1.584 0.797 ----- RESID 388 (L): -0.047 -0.711 -0.295 1.033 0.938 ----- RESID 389 (L): 0.820 0.007 -2.742 -2.356 -0.634 ----- RESID 390 (G): 28.011 ----- -0.691 1.063 ----- ----- RESID 391 (N): 3.311 0.423 2.568 0.016 -1.147 ----- RESID 392 (F): 0.448 -1.265 ----- 1.361 -0.552 ----- RESID 393 (A): -0.898 0.141 -0.021 0.965 1.157 ----- RESID 394 (S): -5.050 -0.089 -1.249 1.196 -1.093 ----- RESID 395 (Q): -1.898 0.097 ----- 0.096 1.617 ----- RESID 396 (E): 0.217 -0.133 ----- 2.216 1.034 ----- RESID 397 (G): 4.072 ----- 0.376 1.603 ----- ----- RESID 398 (N): 3.897 0.088 -1.900 0.526 -1.390 ----- RESID 399 (V): -1.705 0.520 1.361 1.205 -0.990 ----- RESID 400 (L): 2.335 0.455 -0.309 2.341 3.179 ----- RESID 401 (K): -2.246 0.238 0.332 2.853 -0.837 ----- RESID 402 (Y): -1.389 -0.480 0.565 0.286 -1.790 ----- RESID 403 (E): -0.141 0.023 -0.521 0.996 1.850 ----- RESID 404 (N): 1.417 -0.218 0.858 1.184 -0.269 ----- RESID 405 (G): -1.833 ----- -1.218 -0.462 ----- ----- RESID 406 (Q): -1.332 -0.014 1.990 1.891 0.404 ----- RESID 407 (S): 3.630 0.460 -0.396 0.666 0.402 ----- RESID 408 (C): -1.561 0.625 5.006 -3.977 17.026 ----- RESID 409 (A): -4.700 -0.225 ----- 1.230 40.966 ----- RESID 410 (N): -4.626 0.018 -0.311 0.471 2.057 ----- RESID 411 (G): -5.200 ----- ----- 0.045 ----- ----- RESID 412 (P): ----- -0.385 0.530 1.345 0.167 ----- RESID 413 (H): -1.502 -0.661 0.601 1.929 -2.046 ----- RESID 414 (R): 3.630 0.191 -1.902 0.520 0.647 ----- RESID 415 (S): -1.250 -0.181 0.919 0.467 -0.711 ----- RESID 416 (A): -3.503 0.209 ----- 0.063 -1.334 ----- RESID 417 (I): 0.262 -0.729 ----- 1.788 -3.514 ----- RESID 418 (V): 0.362 0.469 0.533 0.685 0.584 ----- RESID 419 (T): -2.612 0.457 0.801 0.751 0.553 ----- RESID 420 (V): -1.266 -0.073 -1.891 1.159 -0.280 ----- RESID 421 (E): -0.017 0.392 -0.379 -1.708 4.063 ----- RESID 422 (C): 0.173 0.107 1.039 -1.939 12.956 ----- RESID 423 (G): 2.503 ----- -1.194 0.314 ----- ----- RESID 424 (V): -2.084 -0.124 0.377 0.948 -0.368 ----- RESID 425 (E): -2.931 0.077 0.486 -0.580 0.765 ----- RESID 426 (N): -0.187 0.312 1.480 0.787 -1.094 ----- RESID 427 (E): -0.899 0.074 1.382 0.419 0.656 ----- RESID 428 (I): -0.171 0.132 -1.401 0.417 1.187 ----- RESID 429 (V): -0.571 -0.004 -0.238 0.927 0.744 ----- RESID 430 (S): -0.045 -0.034 0.390 0.495 -1.215 ----- RESID 431 (V): -0.613 -0.620 -0.799 1.220 0.961 ----- RESID 432 (L): 2.524 -0.138 -0.323 0.209 -0.214 ----- RESID 433 (E): -0.229 -0.042 -0.141 -0.489 0.813 ----- RESID 434 (A): 2.233 -0.146 -0.027 0.433 -0.866 ----- RESID 435 (Q): -1.943 -0.216 -0.532 1.441 -0.234 ----- RESID 436 (K): -2.396 -0.214 0.538 1.207 1.610 ----- RESID 437 (C): -2.843 0.094 -2.327 -1.813 16.954 ----- RESID 438 (E): 0.061 -0.214 0.022 1.056 -0.353 ----- RESID 439 (Y): -0.874 0.133 -0.825 0.535 0.587 ----- RESID 440 (L): -0.716 0.469 0.242 -0.410 0.653 ----- RESID 441 (I): 0.851 0.609 -0.941 -0.192 1.907 ----- RESID 442 (K): -0.485 -0.140 0.981 0.754 -1.172 ----- RESID 443 (M): -0.189 0.111 0.975 0.529 0.657 ----- RESID 444 (K): 1.720 0.763 2.379 -1.577 1.254 ----- RESID 445 (S): -5.780 -0.002 ----- 1.546 0.306 ----- RESID 446 (P): ----- 0.444 ----- -0.176 -0.417 ----- RESID 447 (A): -1.185 0.005 -0.341 -0.625 1.667 ----- RESID 448 (A): -0.949 -0.370 -0.463 6.206 -0.374 ----- RESID 449 (C): 0.352 0.402 -0.609 -4.676 16.001 ----- DATA CS_STAT_INFO N RMS: 4.027 ppm Count: 85 Average Difference: -0.174 +/- 4.047 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 88 Average Difference: -0.025 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 77 Average Difference: -0.076 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.453 ppm Count: 88 Average Difference: -0.541 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 5.947 ppm Count: 80 Average Difference: -1.663 +/- 5.746 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.555 -0.049 RESID 359 (A): CA 51.578 51.578 51.242 0.336 RESID 359 (A): CB 18.908 18.908 21.113 -2.205 RESID 360 (I): HA 4.756 4.756 4.118 0.638 RESID 360 (I): CA 60.965 60.965 59.818 1.147 RESID 360 (I): CB 38.954 38.954 40.880 -1.926 RESID 362 (G): N 113.827 113.827 114.945 -1.118 RESID 362 (G): C 174.372 174.372 174.158 0.214 RESID 362 (G): CA 45.751 45.751 46.031 -0.280 RESID 363 (M): N 121.177 121.177 117.219 3.958 RESID 364 (E): C 175.822 175.822 175.423 0.399 RESID 365 (T): N 121.793 121.793 119.431 2.362 RESID 365 (T): HA 4.575 4.575 4.373 0.202 RESID 365 (T): C 172.171 172.171 173.938 -1.767 RESID 365 (T): CA 62.890 62.890 63.693 -0.803 RESID 365 (T): CB 70.786 70.786 69.737 1.049 RESID 366 (K): N 125.333 125.333 124.395 0.938 RESID 366 (K): HA 5.860 5.860 5.626 0.234 RESID 366 (K): C 176.078 176.078 175.895 0.183 RESID 366 (K): CA 54.618 54.618 54.395 0.223 RESID 366 (K): CB 37.335 37.335 36.158 1.177 RESID 367 (R): N 121.286 121.286 122.128 -0.842 RESID 367 (R): HA 4.470 4.470 4.558 -0.088 RESID 367 (R): C 174.065 174.065 173.927 0.138 RESID 367 (R): CA 57.464 57.464 54.900 2.564 RESID 367 (R): CB 35.582 35.582 34.796 0.786 RESID 368 (E): N 129.225 129.225 125.845 3.380 RESID 368 (E): HA 5.389 5.389 5.098 0.291 RESID 368 (E): C 175.754 175.754 175.857 -0.103 RESID 368 (E): CA 55.946 55.946 55.147 0.799 RESID 368 (E): CB 29.944 29.944 29.383 0.561 RESID 369 (I): N 128.084 128.084 124.588 3.496 RESID 369 (I): HA 4.444 4.444 4.255 0.189 RESID 369 (I): C 177.085 177.085 176.649 0.436 RESID 369 (I): CA 61.613 61.613 59.878 1.735 RESID 369 (I): CB 42.191 42.191 39.952 2.239 RESID 370 (G): N 116.805 116.805 115.645 1.160 RESID 370 (G): C 175.037 175.037 174.854 0.183 RESID 370 (G): CA 47.351 47.351 45.196 2.155 RESID 371 (G): N 105.788 105.788 105.331 0.457 RESID 371 (G): C 173.492 173.492 173.509 -0.017 RESID 371 (G): CA 44.752 44.752 44.894 -0.142 RESID 372 (Y): N 118.749 118.749 116.218 2.531 RESID 372 (Y): HA 4.893 4.893 4.923 -0.030 RESID 372 (Y): C 174.592 174.592 174.161 0.431 RESID 372 (Y): CA 56.434 56.434 54.392 2.042 RESID 372 (Y): CB 42.516 42.516 39.826 2.690 RESID 373 (T): N 118.170 118.170 118.422 -0.252 RESID 373 (T): HA 4.563 4.563 4.571 -0.008 RESID 373 (T): C 175.141 175.141 173.792 1.349 RESID 373 (T): CA 63.555 63.555 62.970 0.585 RESID 373 (T): CB 68.637 68.637 68.726 -0.089 RESID 374 (Y): N 130.644 130.644 128.972 1.672 RESID 374 (Y): HA 5.183 5.183 5.389 -0.206 RESID 374 (Y): C 174.317 174.317 175.047 -0.730 RESID 374 (Y): CA 58.376 58.376 57.817 0.559 RESID 374 (Y): CB 40.563 40.563 39.486 1.077 RESID 375 (K): N 121.820 121.820 125.310 -3.490 RESID 375 (K): HA 5.198 5.198 5.303 -0.105 RESID 375 (K): C 174.897 174.897 174.743 0.154 RESID 375 (K): CA 54.815 54.815 54.656 0.159 RESID 375 (K): CB 36.822 36.822 36.009 0.813 RESID 376 (V): N 126.333 126.333 127.835 -1.502 RESID 376 (V): HA 4.186 4.186 4.239 -0.053 RESID 376 (V): C 174.698 174.698 175.279 -0.581 RESID 376 (V): CA 61.903 61.903 61.487 0.416 RESID 376 (V): CB 34.422 34.422 31.930 2.492 RESID 377 (V): N 127.415 127.415 127.690 -0.275 RESID 377 (V): HA 4.886 4.886 4.648 0.238 RESID 377 (V): C 179.952 179.952 177.825 2.127 RESID 377 (V): CA 61.031 61.031 62.671 -1.640 RESID 377 (V): CB 32.480 32.480 31.685 0.795 RESID 378 (F): N 131.660 131.660 118.712 12.948 RESID 378 (F): HA 3.900 3.900 4.038 -0.138 RESID 378 (F): CA 60.318 60.318 61.745 -1.427 RESID 378 (F): CB 37.821 37.821 37.252 0.569 RESID 379 (Y): N 111.498 111.498 117.219 -5.721 RESID 379 (Y): HA 2.952 2.952 3.531 -0.579 RESID 379 (Y): C 173.354 173.354 175.999 -2.645 RESID 379 (Y): CA 60.642 60.642 58.812 1.829 RESID 379 (Y): CB 35.393 35.393 38.723 -3.330 RESID 380 (E): N 115.360 115.360 116.458 -1.098 RESID 380 (E): HA 5.070 5.070 4.434 0.636 RESID 380 (E): C 174.225 174.225 175.462 -1.237 RESID 380 (E): CA 58.376 58.376 57.426 0.950 RESID 380 (E): CB 32.156 32.156 31.713 0.443 RESID 381 (N): N 120.245 120.245 112.930 7.315 RESID 381 (N): HA 5.729 5.729 4.808 0.921 RESID 381 (N): C 172.133 172.133 172.455 -0.322 RESID 381 (N): CA 52.225 52.225 52.777 -0.552 RESID 381 (N): CB 42.105 42.105 39.543 2.562 RESID 382 (V): N 115.683 115.683 118.028 -2.345 RESID 382 (V): HA 4.890 4.890 5.108 -0.218 RESID 382 (V): C 174.072 174.072 174.209 -0.137 RESID 382 (V): CA 60.386 60.386 60.431 -0.045 RESID 382 (V): CB 35.425 35.425 34.328 1.097 RESID 383 (F): N 124.373 124.373 124.573 -0.200 RESID 383 (F): HA 5.316 5.316 5.105 0.211 RESID 383 (F): C 174.592 174.592 174.524 0.068 RESID 383 (F): CA 57.388 57.388 55.708 1.680 RESID 383 (F): CB 45.087 45.087 43.242 1.845 RESID 384 (Q): N 121.774 121.774 117.534 4.240 RESID 384 (Q): HA 4.023 4.023 4.816 -0.793 RESID 384 (Q): C 174.408 174.408 175.795 -1.387 RESID 384 (Q): CA 54.694 54.694 53.809 0.885 RESID 384 (Q): CB 32.986 32.986 29.658 3.328 RESID 385 (D): N 127.342 127.342 128.572 -1.230 RESID 385 (D): HA 4.178 4.178 4.112 0.066 RESID 385 (D): C 176.394 176.394 175.582 0.812 RESID 385 (D): CA 58.135 58.135 57.313 0.821 RESID 385 (D): CB 39.226 39.226 40.005 -0.778 RESID 386 (S): N 118.793 118.793 114.043 4.750 RESID 386 (S): HA 4.606 4.606 4.503 0.103 RESID 386 (S): C 173.935 173.935 173.914 0.021 RESID 386 (S): CA 58.700 58.700 57.785 0.916 RESID 386 (S): CB 63.999 63.999 64.893 -0.894 RESID 387 (I): N 125.125 125.125 124.069 1.056 RESID 387 (I): HA 4.063 4.063 4.505 -0.442 RESID 387 (I): C 175.248 175.248 174.390 0.858 RESID 387 (I): CA 61.372 61.372 60.538 0.834 RESID 387 (I): CB 38.327 38.327 39.756 -1.429 RESID 388 (L): N 130.240 130.240 128.329 1.911 RESID 388 (L): HA 3.715 3.715 4.618 -0.903 RESID 388 (L): C 176.058 176.058 176.142 -0.084 RESID 388 (L): CA 55.567 55.567 54.160 1.407 RESID 388 (L): CB 43.271 43.271 42.964 0.307 RESID 389 (L): N 128.636 128.636 127.692 0.944 RESID 389 (L): HA 4.123 4.123 4.164 -0.041 RESID 389 (L): C 175.126 175.126 177.396 -2.270 RESID 389 (L): CA 55.222 55.222 57.460 -2.238 RESID 389 (L): CB 41.444 41.444 42.016 -0.572 RESID 390 (G): N 129.225 129.225 101.414 27.811 RESID 390 (G): C 171.140 171.140 171.744 -0.604 RESID 390 (G): CA 45.751 45.751 44.964 0.787 RESID 391 (N): N 119.735 119.735 116.762 2.973 RESID 391 (N): HA 5.819 5.819 5.221 0.598 RESID 391 (N): C 176.882 176.882 174.026 2.856 RESID 391 (N): CA 52.209 52.209 52.313 -0.104 RESID 391 (N): CB 41.951 41.951 42.986 -1.035 RESID 392 (F): N 124.120 124.120 123.494 0.626 RESID 392 (F): HA 3.166 3.166 4.311 -1.145 RESID 392 (F): CA 61.613 61.613 59.739 1.874 RESID 392 (F): CB 38.630 38.630 38.913 -0.283 RESID 393 (A): N 129.822 129.822 130.245 -0.423 RESID 393 (A): HA 4.312 4.312 4.404 -0.092 RESID 393 (A): C 175.936 175.936 176.269 -0.333 RESID 393 (A): CA 52.993 52.993 52.283 0.710 RESID 393 (A): CB 21.700 21.700 20.798 0.902 RESID 394 (S): N 108.258 108.258 111.111 -2.853 RESID 394 (S): HA 4.256 4.256 4.316 -0.060 RESID 394 (S): C 170.972 170.972 171.634 -0.662 RESID 394 (S): CA 58.531 58.531 57.417 1.114 RESID 394 (S): CB 64.801 64.801 65.909 -1.109 RESID 395 (Q): N 121.032 121.032 120.926 0.106 RESID 395 (Q): HA 4.644 4.644 4.641 0.003 RESID 395 (Q): CA 55.139 55.139 55.008 0.131 RESID 395 (Q): CB 31.832 31.832 31.711 0.121 RESID 396 (E): N 127.885 127.885 128.264 -0.379 RESID 396 (E): HA 4.422 4.422 4.526 -0.104 RESID 396 (E): CA 57.405 57.405 54.591 2.814 RESID 396 (E): CB 32.480 32.480 30.624 1.856 RESID 397 (G): N 121.260 121.260 116.972 4.288 RESID 397 (G): C 174.332 174.332 174.415 -0.083 RESID 397 (G): CA 48.017 48.017 46.734 1.283 RESID 398 (N): N 127.206 127.206 123.689 3.517 RESID 398 (N): HA 4.915 4.915 4.906 0.009 RESID 398 (N): C 172.835 172.835 174.754 -1.919 RESID 398 (N): CA 53.176 53.176 52.630 0.546 RESID 398 (N): CB 38.306 38.306 39.796 -1.490 RESID 399 (V): N 118.765 118.765 121.885 -3.120 RESID 399 (V): HA 4.924 4.924 4.363 0.561 RESID 399 (V): C 175.691 175.691 174.577 1.114 RESID 399 (V): CA 62.260 62.260 62.035 0.225 RESID 399 (V): CB 33.383 33.383 32.667 0.716 RESID 400 (L): N 129.723 129.723 129.271 0.452 RESID 400 (L): HA 5.022 5.022 4.437 0.585 RESID 400 (L): C 174.866 174.866 175.036 -0.170 RESID 400 (L): CA 55.301 55.301 54.069 1.232 RESID 400 (L): CB 45.099 45.099 42.956 2.143 RESID 401 (K): N 122.753 122.753 122.826 -0.073 RESID 401 (K): HA 4.929 4.929 4.842 0.087 RESID 401 (K): C 174.790 174.790 174.583 0.207 RESID 401 (K): CA 56.670 56.670 53.790 2.880 RESID 401 (K): CB 33.451 33.451 34.766 -1.315 RESID 402 (Y): N 124.527 124.527 125.998 -1.471 RESID 402 (Y): HA 4.852 4.852 5.421 -0.569 RESID 402 (Y): C 175.264 175.264 174.652 0.612 RESID 402 (Y): CA 56.439 56.439 56.618 -0.179 RESID 402 (Y): CB 38.954 38.954 40.468 -1.514 RESID 403 (E): N 120.462 120.462 121.876 -1.414 RESID 403 (E): HA 4.969 4.969 4.863 0.106 RESID 403 (E): C 175.981 175.981 176.294 -0.313 RESID 403 (E): CA 54.957 54.957 53.713 1.244 RESID 403 (E): CB 35.114 35.114 34.282 0.832 RESID 404 (N): N 116.295 116.295 117.895 -1.600 RESID 404 (N): HA 4.048 4.048 4.258 -0.210 RESID 404 (N): C 175.416 175.416 174.379 1.037 RESID 404 (N): CA 55.073 55.073 54.475 0.598 RESID 404 (N): CB 36.965 36.965 37.011 -0.046 RESID 405 (G): N 104.077 104.077 106.390 -2.313 RESID 405 (G): C 172.713 172.713 173.558 -0.845 RESID 405 (G): CA 44.107 44.107 44.667 -0.560 RESID 406 (Q): N 117.883 117.883 119.806 -1.923 RESID 406 (Q): HA 4.373 4.373 4.441 -0.068 RESID 406 (Q): C 178.227 178.227 176.244 1.983 RESID 406 (Q): CA 57.489 57.489 55.370 2.119 RESID 406 (Q): CB 29.890 29.890 30.507 -0.617 RESID 407 (S): N 121.774 121.774 116.201 5.573 RESID 407 (S): HA 4.307 4.307 4.354 -0.047 RESID 407 (S): C 174.775 174.775 174.841 -0.066 RESID 407 (S): CA 60.965 60.965 59.213 1.752 RESID 407 (S): CB 63.555 63.555 63.740 -0.185 RESID 408 (C): N 122.264 122.264 123.215 -0.951 RESID 408 (C): HA 4.852 4.852 4.522 0.330 RESID 408 (C): C 178.776 178.776 174.193 4.583 RESID 408 (C): CA 55.139 55.139 58.224 -3.085 RESID 408 (C): CB 44.133 44.133 27.243 16.890 RESID 409 (A): N 115.865 115.865 123.392 -7.527 RESID 409 (A): HA 4.225 4.225 4.091 0.134 RESID 409 (A): CA 52.869 52.869 52.349 0.520 RESID 409 (A): CB 60.310 60.310 18.327 41.983 RESID 410 (N): N 115.351 115.351 117.792 -2.441 RESID 410 (N): HA 4.683 4.683 4.542 0.141 RESID 410 (N): C 174.668 174.668 174.323 0.345 RESID 410 (N): CA 53.516 53.516 54.729 -1.213 RESID 410 (N): CB 38.955 38.955 38.094 0.861 RESID 411 (G): N 107.817 107.817 109.338 -1.521 RESID 411 (G): CA 45.750 45.750 43.970 1.780 RESID 412 (P): HA 4.530 4.530 4.350 0.180 RESID 412 (P): C 176.562 176.562 176.067 0.495 RESID 412 (P): CA 63.546 63.546 63.450 0.096 RESID 412 (P): CB 32.803 32.803 31.682 1.121 RESID 413 (H): N 114.518 114.518 114.870 -0.352 RESID 413 (H): HA 4.373 4.373 4.192 0.181 RESID 413 (H): C 175.997 175.997 173.959 2.038 RESID 413 (H): CA 57.398 57.398 55.936 1.462 RESID 413 (H): CB 30.687 30.687 29.996 0.691 RESID 414 (R): N 122.589 122.589 124.603 -2.014 RESID 414 (R): HA 5.053 5.053 4.611 0.442 RESID 414 (R): C 173.981 173.981 174.989 -1.008 RESID 414 (R): CA 56.751 56.751 56.523 0.228 RESID 414 (R): CB 33.451 33.451 33.181 0.270 RESID 415 (S): N 111.423 111.423 117.359 -5.936 RESID 415 (S): HA 5.067 5.067 5.378 -0.311 RESID 415 (S): C 173.522 173.522 172.287 1.235 RESID 415 (S): CA 58.052 58.052 56.814 1.238 RESID 415 (S): CB 66.445 66.445 65.572 0.873 RESID 416 (A): N 118.915 118.915 124.222 -5.307 RESID 416 (A): HA 5.700 5.700 5.366 0.334 RESID 416 (A): CA 50.931 50.931 51.237 -0.306 RESID 416 (A): CB 21.821 21.821 23.001 -1.180 RESID 417 (I): N 124.237 124.237 124.536 -0.299 RESID 417 (I): HA 4.358 4.358 5.115 -0.757 RESID 417 (I): CA 60.965 60.965 59.340 1.625 RESID 417 (I): CB 38.954 38.954 42.373 -3.419 RESID 418 (V): N 131.353 131.353 131.298 0.055 RESID 418 (V): HA 5.224 5.224 4.932 0.292 RESID 418 (V): C 175.050 175.050 174.417 0.633 RESID 418 (V): CA 60.965 60.965 59.900 1.065 RESID 418 (V): CB 33.775 33.775 33.666 0.109 RESID 419 (T): N 124.310 124.310 126.829 -2.519 RESID 419 (T): HA 4.999 4.999 4.545 0.454 RESID 419 (T): C 173.889 173.889 173.146 0.743 RESID 419 (T): CA 62.260 62.260 61.816 0.444 RESID 419 (T): CB 70.005 70.005 69.568 0.437 RESID 420 (V): N 126.219 126.219 127.089 -0.870 RESID 420 (V): HA 4.608 4.608 4.700 -0.092 RESID 420 (V): C 174.836 174.836 176.496 -1.660 RESID 420 (V): CA 61.289 61.289 60.747 0.542 RESID 420 (V): CB 33.127 33.127 32.750 0.377 RESID 421 (E): N 125.264 125.264 125.000 0.264 RESID 421 (E): HA 4.787 4.787 4.356 0.431 RESID 421 (E): C 175.157 175.157 176.072 -0.915 RESID 421 (E): CA 54.168 54.168 54.764 -0.597 RESID 421 (E): CB 33.451 33.451 30.045 3.406 RESID 422 (C): N 119.445 119.445 119.455 -0.010 RESID 422 (C): HA 4.508 4.508 4.349 0.159 RESID 422 (C): C 174.637 174.637 173.514 1.123 RESID 422 (C): CA 57.084 57.084 59.073 -1.989 RESID 422 (C): CB 39.228 39.228 26.191 13.037 RESID 423 (G): N 114.615 114.615 111.789 2.826 RESID 423 (G): C 171.797 171.797 172.755 -0.958 RESID 423 (G): CA 45.074 45.074 44.798 0.276 RESID 424 (V): N 115.240 115.240 117.449 -2.209 RESID 424 (V): HA 4.009 4.009 4.189 -0.180 RESID 424 (V): C 175.829 175.829 175.321 0.508 RESID 424 (V): CA 64.257 64.257 63.595 0.662 RESID 424 (V): CB 32.480 32.480 31.965 0.515 RESID 425 (E): N 116.289 116.289 119.245 -2.956 RESID 425 (E): HA 4.572 4.572 4.471 0.101 RESID 425 (E): C 175.264 175.264 174.864 0.400 RESID 425 (E): CA 54.168 54.168 53.985 0.183 RESID 425 (E): CB 33.775 33.775 31.488 2.287 RESID 426 (N): N 121.630 121.630 121.338 0.292 RESID 426 (N): HA 5.661 5.661 5.217 0.444 RESID 426 (N): C 176.165 176.165 174.624 1.541 RESID 426 (N): CA 53.593 53.593 53.347 0.246 RESID 426 (N): CB 38.542 38.542 38.625 -0.083 RESID 427 (E): N 123.287 123.287 121.500 1.787 RESID 427 (E): HA 4.748 4.748 4.729 0.019 RESID 427 (E): C 175.706 175.706 174.183 1.523 RESID 427 (E): CA 55.642 55.642 54.202 1.440 RESID 427 (E): CB 34.673 34.673 33.565 1.108 RESID 428 (I): N 125.867 125.867 122.443 3.424 RESID 428 (I): HA 4.165 4.165 4.307 -0.142 RESID 428 (I): C 174.698 174.698 175.998 -1.300 RESID 428 (I): CA 62.584 62.584 61.575 1.008 RESID 428 (I): CB 38.650 38.650 38.374 0.276 RESID 429 (V): N 128.256 128.256 126.258 1.998 RESID 429 (V): HA 3.943 3.943 4.054 -0.111 RESID 429 (V): C 176.134 176.134 176.320 -0.186 RESID 429 (V): CA 64.484 64.484 63.290 1.194 RESID 429 (V): CB 33.160 33.160 32.592 0.568 RESID 430 (S): N 110.016 110.016 111.391 -1.375 RESID 430 (S): HA 4.593 4.593 4.639 -0.046 RESID 430 (S): C 172.194 172.194 171.851 0.343 RESID 430 (S): CA 57.728 57.728 57.752 -0.024 RESID 430 (S): CB 65.150 65.150 66.483 -1.333 RESID 431 (V): N 120.091 120.091 120.492 -0.401 RESID 431 (V): HA 4.584 4.584 5.186 -0.602 RESID 431 (V): C 174.065 174.065 174.813 -0.748 RESID 431 (V): CA 62.260 62.260 60.923 1.337 RESID 431 (V): CB 35.425 35.425 34.425 1.000 RESID 432 (L): N 129.080 129.080 127.078 2.002 RESID 432 (L): HA 4.713 4.713 4.836 -0.123 RESID 432 (L): C 174.943 174.943 174.850 0.093 RESID 432 (L): CA 53.973 53.973 53.899 0.074 RESID 432 (L): CB 46.447 46.447 46.855 -0.408 RESID 433 (E): N 127.939 127.939 128.526 -0.587 RESID 433 (E): HA 4.295 4.295 4.373 -0.078 RESID 433 (E): C 175.172 175.172 175.564 -0.392 RESID 433 (E): CA 55.187 55.187 55.938 -0.751 RESID 433 (E): CB 29.729 29.729 29.593 0.136 RESID 434 (A): N 131.855 131.855 130.042 1.813 RESID 434 (A): HA 4.324 4.324 4.498 -0.174 RESID 434 (A): C 177.646 177.646 176.096 1.550 RESID 434 (A): CA 53.214 53.214 52.390 0.824 RESID 434 (A): CB 19.383 19.383 20.690 -1.307 RESID 435 (Q): N 116.818 116.818 120.459 -3.641 RESID 435 (Q): HA 4.295 4.295 4.518 -0.223 RESID 435 (Q): C 175.019 175.019 174.649 0.370 RESID 435 (Q): CA 55.463 55.463 55.528 -0.065 RESID 435 (Q): CB 30.537 30.537 30.334 0.203 RESID 436 (K): N 118.595 118.595 123.701 -5.106 RESID 436 (K): HA 3.819 3.819 3.886 -0.067 RESID 436 (K): C 176.882 176.882 175.644 1.238 RESID 436 (K): CA 57.820 57.820 57.147 0.673 RESID 436 (K): CB 31.185 31.185 29.808 1.377 RESID 437 (C): N 114.157 114.157 112.351 1.806 RESID 437 (C): HA 4.001 4.001 3.988 0.013 RESID 437 (C): C 171.491 171.491 174.779 -3.288 RESID 437 (C): CA 57.722 57.722 59.342 -1.620 RESID 437 (C): CB 42.191 42.191 25.479 16.712 RESID 438 (E): N 119.683 119.683 119.729 -0.046 RESID 438 (E): HA 4.861 4.861 4.888 -0.027 RESID 438 (E): C 174.943 174.943 175.097 -0.154 RESID 438 (E): CA 55.463 55.463 54.574 0.889 RESID 438 (E): CB 32.156 32.156 32.324 -0.168 RESID 439 (Y): N 123.930 123.930 124.779 -0.849 RESID 439 (Y): HA 4.941 4.941 4.842 0.099 RESID 439 (Y): C 174.805 174.805 175.963 -1.158 RESID 439 (Y): CA 57.917 57.917 57.438 0.479 RESID 439 (Y): CB 40.249 40.249 39.287 0.962 RESID 440 (L): N 124.756 124.756 125.449 -0.693 RESID 440 (L): HA 5.116 5.116 4.432 0.684 RESID 440 (L): C 176.623 176.623 176.357 0.266 RESID 440 (L): CA 54.163 54.163 55.218 -1.056 RESID 440 (L): CB 42.191 42.191 41.326 0.865 RESID 441 (I): N 127.740 127.740 126.400 1.340 RESID 441 (I): HA 4.883 4.883 4.604 0.279 RESID 441 (I): C 173.828 173.828 175.081 -1.253 RESID 441 (I): CA 60.537 60.537 60.439 0.098 RESID 441 (I): CB 40.799 40.799 39.916 0.883 RESID 442 (K): N 128.166 128.166 127.460 0.706 RESID 442 (K): HA 5.131 5.131 5.352 -0.221 RESID 442 (K): C 175.874 175.874 175.651 0.223 RESID 442 (K): CA 55.301 55.301 54.300 1.001 RESID 442 (K): CB 33.383 33.383 34.453 -1.069 RESID 443 (M): N 123.613 123.613 122.793 0.820 RESID 443 (M): HA 5.476 5.476 5.373 0.103 RESID 443 (M): C 175.233 175.233 174.039 1.194 RESID 443 (M): CA 54.804 54.804 54.467 0.337 RESID 443 (M): CB 39.200 39.200 38.585 0.615 RESID 444 (K): N 119.622 119.622 119.140 0.482 RESID 444 (K): HA 5.511 5.511 4.800 0.711 RESID 444 (K): C 176.424 176.424 173.822 2.602 RESID 444 (K): CA 54.168 54.168 55.374 -1.206 RESID 444 (K): CB 37.015 37.015 35.358 1.657 RESID 445 (S): N 109.744 109.744 114.910 -5.166 RESID 445 (S): HA 4.961 4.961 5.210 -0.249 RESID 445 (S): CA 56.110 56.110 55.116 0.994 RESID 445 (S): CB 66.445 66.445 66.449 -0.004 RESID 446 (P): HA 5.080 5.080 4.517 0.563 RESID 446 (P): CA 64.664 64.664 64.663 0.001 RESID 446 (P): CB 31.832 31.832 32.067 -0.235 RESID 447 (A): N 120.167 120.167 119.350 0.817 RESID 447 (A): HA 4.285 4.285 4.141 0.144 RESID 447 (A): C 177.646 177.646 178.297 -0.651 RESID 447 (A): CA 52.873 52.873 53.798 -0.925 RESID 447 (A): CB 19.879 19.879 18.436 1.443 RESID 448 (A): N 116.723 116.723 117.546 -0.823 RESID 448 (A): HA 3.944 3.944 4.402 -0.458 RESID 448 (A): C 176.714 176.714 176.230 0.484 RESID 448 (A): CA 58.052 58.052 51.553 6.499 RESID 448 (A): CB 18.908 18.908 19.827 -0.919 RESID 449 (C): N 117.982 117.982 120.416 -2.434 RESID 449 (C): HA 4.752 4.752 4.376 0.376 RESID 449 (C): C 173.782 173.782 173.821 -0.039 RESID 449 (C): CA 55.786 55.786 59.666 -3.880 RESID 449 (C): CB 42.838 42.838 24.549 18.289 N HA C CA CB H RESID 360 (I): ----- 0.638 ----- 1.147 -1.926 ----- RESID 362 (G): -1.118 ----- 0.214 -0.280 ----- ----- RESID 363 (M): 3.958 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.399 ----- ----- ----- RESID 365 (T): 2.362 0.202 -1.767 -0.803 1.049 ----- RESID 366 (K): 0.938 0.234 0.183 0.223 1.177 ----- RESID 367 (R): -0.842 -0.088 0.138 2.564 0.786 ----- RESID 368 (E): 3.380 0.291 -0.103 0.799 0.561 ----- RESID 369 (I): 3.496 0.189 0.436 1.735 2.239 ----- RESID 370 (G): 1.160 ----- 0.183 2.155 ----- ----- RESID 371 (G): 0.457 ----- -0.017 -0.142 ----- ----- RESID 372 (Y): 2.531 -0.030 0.431 2.042 2.690 ----- RESID 373 (T): -0.252 -0.008 1.349 0.585 -0.089 ----- RESID 374 (Y): 1.672 -0.206 -0.730 0.559 1.077 ----- RESID 375 (K): -3.490 -0.105 0.154 0.159 0.813 ----- RESID 376 (V): -1.502 -0.053 -0.581 0.416 2.492 ----- RESID 377 (V): -0.275 0.238 2.127 -1.640 0.795 ----- RESID 378 (F): 12.948 -0.138 ----- -1.427 0.569 ----- RESID 379 (Y): -5.721 -0.579 -2.645 1.829 -3.330 ----- RESID 380 (E): -1.098 0.636 -1.237 0.950 0.443 ----- RESID 381 (N): 7.315 0.921 -0.322 -0.552 2.562 ----- RESID 382 (V): -2.345 -0.218 -0.137 -0.045 1.097 ----- RESID 383 (F): -0.200 0.211 0.068 1.680 1.845 ----- RESID 384 (Q): 4.240 -0.793 -1.387 0.885 3.328 ----- RESID 385 (D): -1.230 0.066 0.812 0.821 -0.778 ----- RESID 386 (S): 4.750 0.103 0.021 0.916 -0.894 ----- RESID 387 (I): 1.056 -0.442 0.858 0.834 -1.429 ----- RESID 388 (L): 1.911 -0.903 -0.084 1.407 0.307 ----- RESID 389 (L): 0.944 -0.041 -2.270 -2.238 -0.572 ----- RESID 390 (G): 27.811 ----- -0.604 0.787 ----- ----- RESID 391 (N): 2.973 0.598 2.856 -0.104 -1.035 ----- RESID 392 (F): 0.626 -1.145 ----- 1.874 -0.283 ----- RESID 393 (A): -0.423 -0.092 -0.333 0.710 0.902 ----- RESID 394 (S): -2.853 -0.060 -0.662 1.114 -1.109 ----- RESID 395 (Q): 0.106 0.003 ----- 0.131 0.121 ----- RESID 396 (E): -0.379 -0.104 ----- 2.814 1.856 ----- RESID 397 (G): 4.288 ----- -0.083 1.283 ----- ----- RESID 398 (N): 3.517 0.009 -1.919 0.546 -1.490 ----- RESID 399 (V): -3.120 0.561 1.114 0.225 0.716 ----- RESID 400 (L): 0.452 0.585 -0.170 1.232 2.143 ----- RESID 401 (K): -0.073 0.087 0.207 2.880 -1.315 ----- RESID 402 (Y): -1.471 -0.569 0.612 -0.179 -1.514 ----- RESID 403 (E): -1.414 0.106 -0.313 1.244 0.832 ----- RESID 404 (N): -1.600 -0.210 1.037 0.598 -0.046 ----- RESID 405 (G): -2.313 ----- -0.845 -0.560 ----- ----- RESID 406 (Q): -1.923 -0.068 1.983 2.119 -0.617 ----- RESID 407 (S): 5.573 -0.047 -0.066 1.752 -0.185 ----- RESID 408 (C): -0.951 0.330 4.583 -3.085 16.890 ----- RESID 409 (A): -7.527 0.134 ----- 0.520 41.983 ----- RESID 410 (N): -2.441 0.141 0.345 -1.213 0.861 ----- RESID 411 (G): -1.521 ----- ----- 1.780 ----- ----- RESID 412 (P): ----- 0.180 0.495 0.096 1.121 ----- RESID 413 (H): -0.352 0.181 2.038 1.462 0.691 ----- RESID 414 (R): -2.014 0.442 -1.008 0.228 0.270 ----- RESID 415 (S): -5.936 -0.311 1.235 1.238 0.873 ----- RESID 416 (A): -5.307 0.334 ----- -0.306 -1.180 ----- RESID 417 (I): -0.299 -0.757 ----- 1.625 -3.419 ----- RESID 418 (V): 0.055 0.292 0.633 1.065 0.109 ----- RESID 419 (T): -2.519 0.454 0.743 0.444 0.437 ----- RESID 420 (V): -0.870 -0.092 -1.660 0.542 0.377 ----- RESID 421 (E): 0.264 0.431 -0.915 -0.597 3.406 ----- RESID 422 (C): -0.010 0.159 1.123 -1.989 13.037 ----- RESID 423 (G): 2.826 ----- -0.958 0.276 ----- ----- RESID 424 (V): -2.209 -0.180 0.508 0.662 0.515 ----- RESID 425 (E): -2.956 0.101 0.400 0.183 2.287 ----- RESID 426 (N): 0.292 0.444 1.541 0.246 -0.083 ----- RESID 427 (E): 1.787 0.019 1.523 1.440 1.108 ----- RESID 428 (I): 3.424 -0.142 -1.300 1.008 0.276 ----- RESID 429 (V): 1.998 -0.111 -0.186 1.194 0.568 ----- RESID 430 (S): -1.375 -0.046 0.343 -0.024 -1.333 ----- RESID 431 (V): -0.401 -0.602 -0.748 1.337 1.000 ----- RESID 432 (L): 2.002 -0.123 0.093 0.074 -0.408 ----- RESID 433 (E): -0.587 -0.078 -0.392 -0.751 0.136 ----- RESID 434 (A): 1.813 -0.174 1.550 0.824 -1.307 ----- RESID 435 (Q): -3.641 -0.223 0.370 -0.065 0.203 ----- RESID 436 (K): -5.106 -0.067 1.238 0.673 1.377 ----- RESID 437 (C): 1.806 0.013 -3.288 -1.620 16.712 ----- RESID 438 (E): -0.046 -0.027 -0.154 0.889 -0.168 ----- RESID 439 (Y): -0.849 0.099 -1.158 0.479 0.962 ----- RESID 440 (L): -0.693 0.684 0.266 -1.056 0.865 ----- RESID 441 (I): 1.340 0.279 -1.253 0.098 0.883 ----- RESID 442 (K): 0.706 -0.221 0.223 1.001 -1.069 ----- RESID 443 (M): 0.820 0.103 1.194 0.337 0.615 ----- RESID 444 (K): 0.482 0.711 2.602 -1.206 1.657 ----- RESID 445 (S): -5.166 -0.249 ----- 0.994 -0.004 ----- RESID 446 (P): ----- 0.563 ----- 0.001 -0.235 ----- RESID 447 (A): 0.817 0.144 -0.651 -0.925 1.443 ----- RESID 448 (A): -0.823 -0.458 0.484 6.499 -0.919 ----- RESID 449 (C): -2.434 0.376 -0.039 -3.880 18.289 ----- DATA CS_STAT_INFO N RMS: 4.245 ppm Count: 85 Average Difference: -0.344 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 88 Average Difference: -0.020 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 77 Average Difference: -0.113 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.436 ppm Count: 88 Average Difference: -0.499 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 6.096 ppm Count: 80 Average Difference: -1.630 +/- 5.911 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.120 0.386 RESID 359 (A): CA 51.578 51.578 52.216 -0.638 RESID 359 (A): CB 18.908 18.908 19.023 -0.115 RESID 360 (I): HA 4.756 4.756 4.156 0.600 RESID 360 (I): CA 60.965 60.965 60.705 0.260 RESID 360 (I): CB 38.954 38.954 37.916 1.038 RESID 362 (G): N 113.827 113.827 112.612 1.215 RESID 362 (G): C 174.372 174.372 174.152 0.220 RESID 362 (G): CA 45.751 45.751 45.793 -0.042 RESID 363 (M): N 121.177 121.177 117.976 3.201 RESID 364 (E): C 175.822 175.822 175.723 0.099 RESID 365 (T): N 121.793 121.793 120.083 1.710 RESID 365 (T): HA 4.575 4.575 4.364 0.211 RESID 365 (T): C 172.171 172.171 173.935 -1.764 RESID 365 (T): CA 62.890 62.890 63.411 -0.521 RESID 365 (T): CB 70.786 70.786 69.459 1.327 RESID 366 (K): N 125.333 125.333 126.665 -1.332 RESID 366 (K): HA 5.860 5.860 5.683 0.177 RESID 366 (K): C 176.078 176.078 176.094 -0.016 RESID 366 (K): CA 54.618 54.618 54.745 -0.126 RESID 366 (K): CB 37.335 37.335 36.147 1.188 RESID 367 (R): N 121.286 121.286 123.022 -1.736 RESID 367 (R): HA 4.470 4.470 4.582 -0.112 RESID 367 (R): C 174.065 174.065 173.746 0.319 RESID 367 (R): CA 57.464 57.464 54.811 2.653 RESID 367 (R): CB 35.582 35.582 35.062 0.520 RESID 368 (E): N 129.225 129.225 124.483 4.742 RESID 368 (E): HA 5.389 5.389 4.981 0.408 RESID 368 (E): C 175.754 175.754 175.594 0.160 RESID 368 (E): CA 55.946 55.946 55.649 0.297 RESID 368 (E): CB 29.944 29.944 30.187 -0.243 RESID 369 (I): N 128.084 128.084 124.619 3.465 RESID 369 (I): HA 4.444 4.444 4.287 0.157 RESID 369 (I): C 177.085 177.085 176.323 0.762 RESID 369 (I): CA 61.613 61.613 60.188 1.425 RESID 369 (I): CB 42.191 42.191 40.166 2.025 RESID 370 (G): N 116.805 116.805 115.816 0.989 RESID 370 (G): C 175.037 175.037 174.819 0.218 RESID 370 (G): CA 47.351 47.351 45.168 2.183 RESID 371 (G): N 105.788 105.788 104.913 0.875 RESID 371 (G): C 173.492 173.492 173.714 -0.222 RESID 371 (G): CA 44.752 44.752 44.903 -0.151 RESID 372 (Y): N 118.749 118.749 117.845 0.904 RESID 372 (Y): HA 4.893 4.893 4.966 -0.073 RESID 372 (Y): C 174.592 174.592 174.443 0.149 RESID 372 (Y): CA 56.434 56.434 54.334 2.100 RESID 372 (Y): CB 42.516 42.516 39.676 2.840 RESID 373 (T): N 118.170 118.170 118.211 -0.041 RESID 373 (T): HA 4.563 4.563 4.857 -0.294 RESID 373 (T): C 175.141 175.141 173.823 1.318 RESID 373 (T): CA 63.555 63.555 62.476 1.079 RESID 373 (T): CB 68.637 68.637 69.300 -0.663 RESID 374 (Y): N 130.644 130.644 128.918 1.726 RESID 374 (Y): HA 5.183 5.183 5.429 -0.246 RESID 374 (Y): C 174.317 174.317 175.058 -0.741 RESID 374 (Y): CA 58.376 58.376 57.765 0.611 RESID 374 (Y): CB 40.563 40.563 39.582 0.981 RESID 375 (K): N 121.820 121.820 125.034 -3.214 RESID 375 (K): HA 5.198 5.198 5.219 -0.021 RESID 375 (K): C 174.897 174.897 174.637 0.260 RESID 375 (K): CA 54.815 54.815 54.676 0.139 RESID 375 (K): CB 36.822 36.822 35.950 0.872 RESID 376 (V): N 126.333 126.333 127.548 -1.215 RESID 376 (V): HA 4.186 4.186 4.230 -0.044 RESID 376 (V): C 174.698 174.698 175.513 -0.815 RESID 376 (V): CA 61.903 61.903 61.285 0.618 RESID 376 (V): CB 34.422 34.422 31.750 2.672 RESID 377 (V): N 127.415 127.415 128.091 -0.676 RESID 377 (V): HA 4.886 4.886 4.789 0.097 RESID 377 (V): C 179.952 179.952 177.714 2.238 RESID 377 (V): CA 61.031 61.031 63.650 -2.619 RESID 377 (V): CB 32.480 32.480 32.305 0.175 RESID 378 (F): N 131.660 131.660 118.347 13.313 RESID 378 (F): HA 3.900 3.900 4.089 -0.189 RESID 378 (F): CA 60.318 60.318 61.475 -1.157 RESID 378 (F): CB 37.821 37.821 37.298 0.523 RESID 379 (Y): N 111.498 111.498 118.736 -7.238 RESID 379 (Y): HA 2.952 2.952 3.833 -0.881 RESID 379 (Y): C 173.354 173.354 177.137 -3.783 RESID 379 (Y): CA 60.642 60.642 59.697 0.945 RESID 379 (Y): CB 35.393 35.393 38.844 -3.451 RESID 380 (E): N 115.360 115.360 118.240 -2.880 RESID 380 (E): HA 5.070 5.070 4.146 0.924 RESID 380 (E): C 174.225 174.225 175.267 -1.042 RESID 380 (E): CA 58.376 58.376 58.456 -0.080 RESID 380 (E): CB 32.156 32.156 30.404 1.752 RESID 381 (N): N 120.245 120.245 112.017 8.228 RESID 381 (N): HA 5.729 5.729 4.724 1.005 RESID 381 (N): C 172.133 172.133 172.352 -0.219 RESID 381 (N): CA 52.225 52.225 52.661 -0.436 RESID 381 (N): CB 42.105 42.105 39.669 2.436 RESID 382 (V): N 115.683 115.683 117.826 -2.143 RESID 382 (V): HA 4.890 4.890 5.030 -0.140 RESID 382 (V): C 174.072 174.072 174.431 -0.359 RESID 382 (V): CA 60.386 60.386 60.798 -0.412 RESID 382 (V): CB 35.425 35.425 34.234 1.191 RESID 383 (F): N 124.373 124.373 124.531 -0.158 RESID 383 (F): HA 5.316 5.316 5.074 0.242 RESID 383 (F): C 174.592 174.592 174.433 0.159 RESID 383 (F): CA 57.388 57.388 55.568 1.821 RESID 383 (F): CB 45.087 45.087 43.399 1.688 RESID 384 (Q): N 121.774 121.774 117.970 3.804 RESID 384 (Q): HA 4.023 4.023 4.818 -0.795 RESID 384 (Q): C 174.408 174.408 175.928 -1.520 RESID 384 (Q): CA 54.694 54.694 53.729 0.965 RESID 384 (Q): CB 32.986 32.986 29.237 3.749 RESID 385 (D): N 127.342 127.342 128.575 -1.233 RESID 385 (D): HA 4.178 4.178 4.069 0.109 RESID 385 (D): C 176.394 176.394 175.751 0.643 RESID 385 (D): CA 58.135 58.135 57.314 0.821 RESID 385 (D): CB 39.226 39.226 39.877 -0.651 RESID 386 (S): N 118.793 118.793 113.399 5.394 RESID 386 (S): HA 4.606 4.606 4.488 0.118 RESID 386 (S): C 173.935 173.935 173.576 0.359 RESID 386 (S): CA 58.700 58.700 58.160 0.540 RESID 386 (S): CB 63.999 63.999 65.364 -1.365 RESID 387 (I): N 125.125 125.125 124.474 0.651 RESID 387 (I): HA 4.063 4.063 4.248 -0.185 RESID 387 (I): C 175.248 175.248 174.430 0.818 RESID 387 (I): CA 61.372 61.372 59.393 1.979 RESID 387 (I): CB 38.327 38.327 37.933 0.394 RESID 388 (L): N 130.240 130.240 129.976 0.264 RESID 388 (L): HA 3.715 3.715 4.639 -0.924 RESID 388 (L): C 176.058 176.058 176.460 -0.402 RESID 388 (L): CA 55.567 55.567 54.933 0.634 RESID 388 (L): CB 43.271 43.271 42.470 0.801 RESID 389 (L): N 128.636 128.636 128.205 0.431 RESID 389 (L): HA 4.123 4.123 4.148 -0.025 RESID 389 (L): C 175.126 175.126 177.474 -2.348 RESID 389 (L): CA 55.222 55.222 57.247 -2.025 RESID 389 (L): CB 41.444 41.444 42.034 -0.590 RESID 390 (G): N 129.225 129.225 101.712 27.513 RESID 390 (G): C 171.140 171.140 171.788 -0.648 RESID 390 (G): CA 45.751 45.751 44.998 0.753 RESID 391 (N): N 119.735 119.735 116.888 2.847 RESID 391 (N): HA 5.819 5.819 5.219 0.600 RESID 391 (N): C 176.882 176.882 174.154 2.728 RESID 391 (N): CA 52.209 52.209 52.218 -0.009 RESID 391 (N): CB 41.951 41.951 42.989 -1.038 RESID 392 (F): N 124.120 124.120 123.066 1.054 RESID 392 (F): HA 3.166 3.166 4.210 -1.044 RESID 392 (F): CA 61.613 61.613 60.043 1.570 RESID 392 (F): CB 38.630 38.630 38.866 -0.236 RESID 393 (A): N 129.822 129.822 130.579 -0.757 RESID 393 (A): HA 4.312 4.312 4.419 -0.107 RESID 393 (A): C 175.936 175.936 176.103 -0.167 RESID 393 (A): CA 52.993 52.993 52.054 0.939 RESID 393 (A): CB 21.700 21.700 20.717 0.983 RESID 394 (S): N 108.258 108.258 113.761 -5.503 RESID 394 (S): HA 4.256 4.256 4.380 -0.124 RESID 394 (S): C 170.972 170.972 171.930 -0.958 RESID 394 (S): CA 58.531 58.531 57.291 1.240 RESID 394 (S): CB 64.801 64.801 65.994 -1.193 RESID 395 (Q): N 121.032 121.032 123.714 -2.682 RESID 395 (Q): HA 4.644 4.644 4.491 0.153 RESID 395 (Q): CA 55.139 55.139 55.057 0.082 RESID 395 (Q): CB 31.832 31.832 31.069 0.763 RESID 396 (E): N 127.885 127.885 128.832 -0.947 RESID 396 (E): HA 4.422 4.422 4.569 -0.147 RESID 396 (E): CA 57.405 57.405 54.760 2.645 RESID 396 (E): CB 32.480 32.480 30.852 1.629 RESID 397 (G): N 121.260 121.260 117.940 3.320 RESID 397 (G): C 174.332 174.332 174.387 -0.055 RESID 397 (G): CA 48.017 48.017 46.592 1.425 RESID 398 (N): N 127.206 127.206 123.069 4.137 RESID 398 (N): HA 4.915 4.915 4.947 -0.032 RESID 398 (N): C 172.835 172.835 174.918 -2.083 RESID 398 (N): CA 53.176 53.176 52.859 0.317 RESID 398 (N): CB 38.306 38.306 39.462 -1.156 RESID 399 (V): N 118.765 118.765 122.273 -3.508 RESID 399 (V): HA 4.924 4.924 4.438 0.486 RESID 399 (V): C 175.691 175.691 174.329 1.362 RESID 399 (V): CA 62.260 62.260 61.013 1.247 RESID 399 (V): CB 33.383 33.383 32.070 1.313 RESID 400 (L): N 129.723 129.723 129.372 0.351 RESID 400 (L): HA 5.022 5.022 4.715 0.307 RESID 400 (L): C 174.866 174.866 174.878 -0.012 RESID 400 (L): CA 55.301 55.301 53.553 1.748 RESID 400 (L): CB 45.099 45.099 44.146 0.953 RESID 401 (K): N 122.753 122.753 122.566 0.187 RESID 401 (K): HA 4.929 4.929 4.801 0.128 RESID 401 (K): C 174.790 174.790 174.417 0.373 RESID 401 (K): CA 56.670 56.670 53.805 2.865 RESID 401 (K): CB 33.451 33.451 34.871 -1.421 RESID 402 (Y): N 124.527 124.527 125.492 -0.965 RESID 402 (Y): HA 4.852 4.852 5.519 -0.667 RESID 402 (Y): C 175.264 175.264 174.770 0.494 RESID 402 (Y): CA 56.439 56.439 56.197 0.242 RESID 402 (Y): CB 38.954 38.954 40.527 -1.573 RESID 403 (E): N 120.462 120.462 121.067 -0.605 RESID 403 (E): HA 4.969 4.969 5.017 -0.048 RESID 403 (E): C 175.981 175.981 176.452 -0.471 RESID 403 (E): CA 54.957 54.957 53.886 1.071 RESID 403 (E): CB 35.114 35.114 32.935 2.179 RESID 404 (N): N 116.295 116.295 115.057 1.238 RESID 404 (N): HA 4.048 4.048 4.406 -0.358 RESID 404 (N): C 175.416 175.416 175.009 0.407 RESID 404 (N): CA 55.073 55.073 54.445 0.628 RESID 404 (N): CB 36.965 36.965 36.786 0.179 RESID 405 (G): N 104.077 104.077 107.364 -3.287 RESID 405 (G): C 172.713 172.713 174.012 -1.299 RESID 405 (G): CA 44.107 44.107 44.986 -0.879 RESID 406 (Q): N 117.883 117.883 120.448 -2.565 RESID 406 (Q): HA 4.373 4.373 4.488 -0.115 RESID 406 (Q): C 178.227 178.227 176.252 1.975 RESID 406 (Q): CA 57.489 57.489 55.087 2.402 RESID 406 (Q): CB 29.890 29.890 30.763 -0.873 RESID 407 (S): N 121.774 121.774 119.104 2.670 RESID 407 (S): HA 4.307 4.307 4.356 -0.049 RESID 407 (S): C 174.775 174.775 174.200 0.575 RESID 407 (S): CA 60.965 60.965 59.945 1.020 RESID 407 (S): CB 63.555 63.555 63.456 0.099 RESID 408 (C): N 122.264 122.264 123.686 -1.422 RESID 408 (C): HA 4.852 4.852 4.271 0.581 RESID 408 (C): C 178.776 178.776 173.582 5.194 RESID 408 (C): CA 55.139 55.139 58.963 -3.824 RESID 408 (C): CB 44.133 44.133 28.001 16.132 RESID 409 (A): N 115.865 115.865 120.386 -4.521 RESID 409 (A): HA 4.225 4.225 4.461 -0.236 RESID 409 (A): CA 52.869 52.869 52.456 0.413 RESID 409 (A): CB 60.310 60.310 19.938 40.372 RESID 410 (N): N 115.351 115.351 120.961 -5.610 RESID 410 (N): HA 4.683 4.683 4.379 0.304 RESID 410 (N): C 174.668 174.668 175.452 -0.784 RESID 410 (N): CA 53.516 53.516 54.497 -0.981 RESID 410 (N): CB 38.955 38.955 37.749 1.206 RESID 411 (G): N 107.817 107.817 107.081 0.736 RESID 411 (G): CA 45.750 45.750 45.618 0.132 RESID 412 (P): HA 4.530 4.530 4.363 0.167 RESID 412 (P): C 176.562 176.562 176.009 0.553 RESID 412 (P): CA 63.546 63.546 63.580 -0.034 RESID 412 (P): CB 32.803 32.803 32.024 0.779 RESID 413 (H): N 114.518 114.518 118.951 -4.433 RESID 413 (H): HA 4.373 4.373 4.537 -0.164 RESID 413 (H): C 175.997 175.997 174.556 1.441 RESID 413 (H): CA 57.398 57.398 55.695 1.703 RESID 413 (H): CB 30.687 30.687 30.193 0.494 RESID 414 (R): N 122.589 122.589 122.584 0.005 RESID 414 (R): HA 5.053 5.053 4.761 0.292 RESID 414 (R): C 173.981 173.981 175.559 -1.578 RESID 414 (R): CA 56.751 56.751 56.283 0.467 RESID 414 (R): CB 33.451 33.451 32.582 0.869 RESID 415 (S): N 111.423 111.423 113.070 -1.647 RESID 415 (S): HA 5.067 5.067 5.416 -0.349 RESID 415 (S): C 173.522 173.522 172.730 0.792 RESID 415 (S): CA 58.052 58.052 57.350 0.702 RESID 415 (S): CB 66.445 66.445 67.685 -1.240 RESID 416 (A): N 118.915 118.915 123.784 -4.869 RESID 416 (A): HA 5.700 5.700 5.533 0.167 RESID 416 (A): CA 50.931 50.931 51.210 -0.279 RESID 416 (A): CB 21.821 21.821 23.174 -1.353 RESID 417 (I): N 124.237 124.237 124.692 -0.455 RESID 417 (I): HA 4.358 4.358 5.140 -0.782 RESID 417 (I): CA 60.965 60.965 58.791 2.174 RESID 417 (I): CB 38.954 38.954 41.972 -3.018 RESID 418 (V): N 131.353 131.353 130.370 0.983 RESID 418 (V): HA 5.224 5.224 4.786 0.438 RESID 418 (V): C 175.050 175.050 174.689 0.361 RESID 418 (V): CA 60.965 60.965 60.508 0.457 RESID 418 (V): CB 33.775 33.775 34.377 -0.602 RESID 419 (T): N 124.310 124.310 125.855 -1.545 RESID 419 (T): HA 4.999 4.999 4.624 0.375 RESID 419 (T): C 173.889 173.889 173.288 0.601 RESID 419 (T): CA 62.260 62.260 61.685 0.575 RESID 419 (T): CB 70.005 70.005 69.179 0.826 RESID 420 (V): N 126.219 126.219 127.306 -1.087 RESID 420 (V): HA 4.608 4.608 4.704 -0.096 RESID 420 (V): C 174.836 174.836 176.271 -1.435 RESID 420 (V): CA 61.289 61.289 60.596 0.693 RESID 420 (V): CB 33.127 33.127 34.474 -1.347 RESID 421 (E): N 125.264 125.264 124.333 0.931 RESID 421 (E): HA 4.787 4.787 4.428 0.359 RESID 421 (E): C 175.157 175.157 176.029 -0.872 RESID 421 (E): CA 54.168 54.168 56.001 -1.833 RESID 421 (E): CB 33.451 33.451 30.093 3.357 RESID 422 (C): N 119.445 119.445 119.236 0.209 RESID 422 (C): HA 4.508 4.508 4.325 0.183 RESID 422 (C): C 174.637 174.637 173.608 1.029 RESID 422 (C): CA 57.084 57.084 59.490 -2.406 RESID 422 (C): CB 39.228 39.228 26.718 12.510 RESID 423 (G): N 114.615 114.615 109.879 4.736 RESID 423 (G): C 171.797 171.797 172.689 -0.892 RESID 423 (G): CA 45.074 45.074 45.244 -0.170 RESID 424 (V): N 115.240 115.240 118.106 -2.866 RESID 424 (V): HA 4.009 4.009 4.144 -0.135 RESID 424 (V): C 175.829 175.829 175.511 0.318 RESID 424 (V): CA 64.257 64.257 63.514 0.744 RESID 424 (V): CB 32.480 32.480 32.211 0.269 RESID 425 (E): N 116.289 116.289 118.408 -2.119 RESID 425 (E): HA 4.572 4.572 4.485 0.087 RESID 425 (E): C 175.264 175.264 174.691 0.573 RESID 425 (E): CA 54.168 54.168 54.557 -0.389 RESID 425 (E): CB 33.775 33.775 32.253 1.522 RESID 426 (N): N 121.630 121.630 118.494 3.136 RESID 426 (N): HA 5.661 5.661 5.471 0.190 RESID 426 (N): C 176.165 176.165 174.896 1.269 RESID 426 (N): CA 53.593 53.593 52.281 1.312 RESID 426 (N): CB 38.542 38.542 40.352 -1.810 RESID 427 (E): N 123.287 123.287 120.309 2.978 RESID 427 (E): HA 4.748 4.748 4.683 0.065 RESID 427 (E): C 175.706 175.706 174.357 1.349 RESID 427 (E): CA 55.642 55.642 55.015 0.627 RESID 427 (E): CB 34.673 34.673 33.487 1.186 RESID 428 (I): N 125.867 125.867 122.305 3.562 RESID 428 (I): HA 4.165 4.165 4.070 0.095 RESID 428 (I): C 174.698 174.698 176.341 -1.643 RESID 428 (I): CA 62.584 62.584 61.816 0.769 RESID 428 (I): CB 38.650 38.650 37.289 1.361 RESID 429 (V): N 128.256 128.256 128.602 -0.346 RESID 429 (V): HA 3.943 3.943 3.919 0.024 RESID 429 (V): C 176.134 176.134 176.449 -0.315 RESID 429 (V): CA 64.484 64.484 64.379 0.105 RESID 429 (V): CB 33.160 33.160 32.705 0.456 RESID 430 (S): N 110.016 110.016 112.014 -1.998 RESID 430 (S): HA 4.593 4.593 4.743 -0.150 RESID 430 (S): C 172.194 172.194 172.234 -0.040 RESID 430 (S): CA 57.728 57.728 57.767 -0.039 RESID 430 (S): CB 65.150 65.150 66.720 -1.570 RESID 431 (V): N 120.091 120.091 121.175 -1.084 RESID 431 (V): HA 4.584 4.584 5.223 -0.639 RESID 431 (V): C 174.065 174.065 174.631 -0.566 RESID 431 (V): CA 62.260 62.260 60.804 1.456 RESID 431 (V): CB 35.425 35.425 34.478 0.947 RESID 432 (L): N 129.080 129.080 129.025 0.055 RESID 432 (L): HA 4.713 4.713 4.801 -0.088 RESID 432 (L): C 174.943 174.943 174.936 0.007 RESID 432 (L): CA 53.973 53.973 54.112 -0.139 RESID 432 (L): CB 46.447 46.447 46.167 0.280 RESID 433 (E): N 127.939 127.939 128.784 -0.845 RESID 433 (E): HA 4.295 4.295 4.355 -0.060 RESID 433 (E): C 175.172 175.172 175.559 -0.387 RESID 433 (E): CA 55.187 55.187 55.758 -0.571 RESID 433 (E): CB 29.729 29.729 28.490 1.239 RESID 434 (A): N 131.855 131.855 129.440 2.415 RESID 434 (A): HA 4.324 4.324 4.433 -0.109 RESID 434 (A): C 177.646 177.646 177.189 0.457 RESID 434 (A): CA 53.214 53.214 52.781 0.434 RESID 434 (A): CB 19.383 19.383 20.137 -0.754 RESID 435 (Q): N 116.818 116.818 117.922 -1.104 RESID 435 (Q): HA 4.295 4.295 4.561 -0.266 RESID 435 (Q): C 175.019 175.019 175.340 -0.321 RESID 435 (Q): CA 55.463 55.463 53.371 2.092 RESID 435 (Q): CB 30.537 30.537 31.673 -1.136 RESID 436 (K): N 118.595 118.595 121.071 -2.476 RESID 436 (K): HA 3.819 3.819 4.046 -0.227 RESID 436 (K): C 176.882 176.882 176.289 0.593 RESID 436 (K): CA 57.820 57.820 56.799 1.021 RESID 436 (K): CB 31.185 31.185 29.554 1.631 RESID 437 (C): N 114.157 114.157 116.518 -2.361 RESID 437 (C): HA 4.001 4.001 4.235 -0.234 RESID 437 (C): C 171.491 171.491 174.224 -2.733 RESID 437 (C): CA 57.722 57.722 59.486 -1.764 RESID 437 (C): CB 42.191 42.191 24.752 17.439 RESID 438 (E): N 119.683 119.683 119.659 0.024 RESID 438 (E): HA 4.861 4.861 5.083 -0.222 RESID 438 (E): C 174.943 174.943 174.947 -0.004 RESID 438 (E): CA 55.463 55.463 54.463 1.000 RESID 438 (E): CB 32.156 32.156 32.540 -0.384 RESID 439 (Y): N 123.930 123.930 125.228 -1.298 RESID 439 (Y): HA 4.941 4.941 4.756 0.185 RESID 439 (Y): C 174.805 174.805 175.445 -0.640 RESID 439 (Y): CA 57.917 57.917 57.491 0.426 RESID 439 (Y): CB 40.249 40.249 39.373 0.876 RESID 440 (L): N 124.756 124.756 125.012 -0.256 RESID 440 (L): HA 5.116 5.116 4.640 0.476 RESID 440 (L): C 176.623 176.623 176.558 0.065 RESID 440 (L): CA 54.163 54.163 55.035 -0.872 RESID 440 (L): CB 42.191 42.191 42.018 0.173 RESID 441 (I): N 127.740 127.740 125.355 2.385 RESID 441 (I): HA 4.883 4.883 4.579 0.304 RESID 441 (I): C 173.828 173.828 174.567 -0.739 RESID 441 (I): CA 60.537 60.537 60.457 0.080 RESID 441 (I): CB 40.799 40.799 39.691 1.108 RESID 442 (K): N 128.166 128.166 129.572 -1.406 RESID 442 (K): HA 5.131 5.131 5.045 0.086 RESID 442 (K): C 175.874 175.874 174.529 1.345 RESID 442 (K): CA 55.301 55.301 54.895 0.406 RESID 442 (K): CB 33.383 33.383 34.050 -0.667 RESID 443 (M): N 123.613 123.613 124.562 -0.949 RESID 443 (M): HA 5.476 5.476 5.502 -0.026 RESID 443 (M): C 175.233 175.233 174.231 1.002 RESID 443 (M): CA 54.804 54.804 54.337 0.467 RESID 443 (M): CB 39.200 39.200 38.454 0.746 RESID 444 (K): N 119.622 119.622 118.410 1.212 RESID 444 (K): HA 5.511 5.511 4.731 0.780 RESID 444 (K): C 176.424 176.424 173.744 2.680 RESID 444 (K): CA 54.168 54.168 55.681 -1.513 RESID 444 (K): CB 37.015 37.015 35.559 1.456 RESID 445 (S): N 109.744 109.744 113.355 -3.611 RESID 445 (S): HA 4.961 4.961 4.931 0.030 RESID 445 (S): CA 56.110 56.110 55.617 0.493 RESID 445 (S): CB 66.445 66.445 66.297 0.148 RESID 446 (P): HA 5.080 5.080 4.531 0.549 RESID 446 (P): CA 64.664 64.664 64.931 -0.267 RESID 446 (P): CB 31.832 31.832 31.938 -0.106 RESID 447 (A): N 120.167 120.167 118.793 1.374 RESID 447 (A): HA 4.285 4.285 4.187 0.098 RESID 447 (A): C 177.646 177.646 177.805 -0.159 RESID 447 (A): CA 52.873 52.873 53.041 -0.168 RESID 447 (A): CB 19.879 19.879 17.828 2.051 RESID 448 (A): N 116.723 116.723 119.941 -3.218 RESID 448 (A): HA 3.944 3.944 4.243 -0.299 RESID 448 (A): C 176.714 176.714 177.315 -0.601 RESID 448 (A): CA 58.052 58.052 52.825 5.227 RESID 448 (A): CB 18.908 18.908 19.693 -0.785 RESID 449 (C): N 117.982 117.982 120.111 -2.129 RESID 449 (C): HA 4.752 4.752 4.388 0.364 RESID 449 (C): C 173.782 173.782 173.920 -0.138 RESID 449 (C): CA 55.786 55.786 59.789 -4.003 RESID 449 (C): CB 42.838 42.838 24.442 18.396 N HA C CA CB H RESID 360 (I): ----- 0.600 ----- 0.260 1.038 ----- RESID 362 (G): 1.215 ----- 0.220 -0.042 ----- ----- RESID 363 (M): 3.201 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.099 ----- ----- ----- RESID 365 (T): 1.710 0.211 -1.764 -0.521 1.327 ----- RESID 366 (K): -1.332 0.177 -0.016 -0.126 1.188 ----- RESID 367 (R): -1.736 -0.112 0.319 2.653 0.520 ----- RESID 368 (E): 4.742 0.408 0.160 0.297 -0.243 ----- RESID 369 (I): 3.465 0.157 0.762 1.425 2.025 ----- RESID 370 (G): 0.989 ----- 0.218 2.183 ----- ----- RESID 371 (G): 0.875 ----- -0.222 -0.151 ----- ----- RESID 372 (Y): 0.904 -0.073 0.149 2.100 2.840 ----- RESID 373 (T): -0.041 -0.294 1.318 1.079 -0.663 ----- RESID 374 (Y): 1.726 -0.246 -0.741 0.611 0.981 ----- RESID 375 (K): -3.214 -0.021 0.260 0.139 0.872 ----- RESID 376 (V): -1.215 -0.044 -0.815 0.618 2.672 ----- RESID 377 (V): -0.676 0.097 2.238 -2.619 0.175 ----- RESID 378 (F): 13.313 -0.189 ----- -1.157 0.523 ----- RESID 379 (Y): -7.238 -0.881 -3.783 0.945 -3.451 ----- RESID 380 (E): -2.880 0.924 -1.042 -0.080 1.752 ----- RESID 381 (N): 8.228 1.005 -0.219 -0.436 2.436 ----- RESID 382 (V): -2.143 -0.140 -0.359 -0.412 1.191 ----- RESID 383 (F): -0.158 0.242 0.159 1.821 1.688 ----- RESID 384 (Q): 3.804 -0.795 -1.520 0.965 3.749 ----- RESID 385 (D): -1.233 0.109 0.643 0.821 -0.651 ----- RESID 386 (S): 5.394 0.118 0.359 0.540 -1.365 ----- RESID 387 (I): 0.651 -0.185 0.818 1.979 0.394 ----- RESID 388 (L): 0.264 -0.924 -0.402 0.634 0.801 ----- RESID 389 (L): 0.431 -0.025 -2.348 -2.025 -0.590 ----- RESID 390 (G): 27.513 ----- -0.648 0.753 ----- ----- RESID 391 (N): 2.847 0.600 2.728 -0.009 -1.038 ----- RESID 392 (F): 1.054 -1.044 ----- 1.570 -0.236 ----- RESID 393 (A): -0.757 -0.107 -0.167 0.939 0.983 ----- RESID 394 (S): -5.503 -0.124 -0.958 1.240 -1.193 ----- RESID 395 (Q): -2.682 0.153 ----- 0.082 0.763 ----- RESID 396 (E): -0.947 -0.147 ----- 2.645 1.629 ----- RESID 397 (G): 3.320 ----- -0.055 1.425 ----- ----- RESID 398 (N): 4.137 -0.032 -2.083 0.317 -1.156 ----- RESID 399 (V): -3.508 0.486 1.362 1.247 1.313 ----- RESID 400 (L): 0.351 0.307 -0.012 1.748 0.953 ----- RESID 401 (K): 0.187 0.128 0.373 2.865 -1.421 ----- RESID 402 (Y): -0.965 -0.667 0.494 0.242 -1.573 ----- RESID 403 (E): -0.605 -0.048 -0.471 1.071 2.179 ----- RESID 404 (N): 1.238 -0.358 0.407 0.628 0.179 ----- RESID 405 (G): -3.287 ----- -1.299 -0.879 ----- ----- RESID 406 (Q): -2.565 -0.115 1.975 2.402 -0.873 ----- RESID 407 (S): 2.670 -0.049 0.575 1.020 0.099 ----- RESID 408 (C): -1.422 0.581 5.194 -3.824 16.132 ----- RESID 409 (A): -4.521 -0.236 ----- 0.413 40.372 ----- RESID 410 (N): -5.610 0.304 -0.784 -0.981 1.206 ----- RESID 411 (G): 0.736 ----- ----- 0.132 ----- ----- RESID 412 (P): ----- 0.167 0.553 -0.034 0.779 ----- RESID 413 (H): -4.433 -0.164 1.441 1.703 0.494 ----- RESID 414 (R): 0.005 0.292 -1.578 0.467 0.869 ----- RESID 415 (S): -1.647 -0.349 0.792 0.702 -1.240 ----- RESID 416 (A): -4.869 0.167 ----- -0.279 -1.353 ----- RESID 417 (I): -0.455 -0.782 ----- 2.174 -3.018 ----- RESID 418 (V): 0.983 0.438 0.361 0.457 -0.602 ----- RESID 419 (T): -1.545 0.375 0.601 0.575 0.826 ----- RESID 420 (V): -1.087 -0.096 -1.435 0.693 -1.347 ----- RESID 421 (E): 0.931 0.359 -0.872 -1.833 3.357 ----- RESID 422 (C): 0.209 0.183 1.029 -2.406 12.510 ----- RESID 423 (G): 4.736 ----- -0.892 -0.170 ----- ----- RESID 424 (V): -2.866 -0.135 0.318 0.744 0.269 ----- RESID 425 (E): -2.119 0.087 0.573 -0.389 1.522 ----- RESID 426 (N): 3.136 0.190 1.269 1.312 -1.810 ----- RESID 427 (E): 2.978 0.065 1.349 0.627 1.186 ----- RESID 428 (I): 3.562 0.095 -1.643 0.769 1.361 ----- RESID 429 (V): -0.346 0.024 -0.315 0.105 0.456 ----- RESID 430 (S): -1.998 -0.150 -0.040 -0.039 -1.570 ----- RESID 431 (V): -1.084 -0.639 -0.566 1.456 0.947 ----- RESID 432 (L): 0.055 -0.088 0.007 -0.139 0.280 ----- RESID 433 (E): -0.845 -0.060 -0.387 -0.571 1.239 ----- RESID 434 (A): 2.415 -0.109 0.457 0.434 -0.754 ----- RESID 435 (Q): -1.104 -0.266 -0.321 2.092 -1.136 ----- RESID 436 (K): -2.476 -0.227 0.593 1.021 1.631 ----- RESID 437 (C): -2.361 -0.234 -2.733 -1.764 17.439 ----- RESID 438 (E): 0.024 -0.222 -0.004 1.000 -0.384 ----- RESID 439 (Y): -1.298 0.185 -0.640 0.426 0.876 ----- RESID 440 (L): -0.256 0.476 0.065 -0.872 0.173 ----- RESID 441 (I): 2.385 0.304 -0.739 0.080 1.108 ----- RESID 442 (K): -1.406 0.086 1.345 0.406 -0.667 ----- RESID 443 (M): -0.949 -0.026 1.002 0.467 0.746 ----- RESID 444 (K): 1.212 0.780 2.680 -1.513 1.456 ----- RESID 445 (S): -3.611 0.030 ----- 0.493 0.148 ----- RESID 446 (P): ----- 0.549 ----- -0.267 -0.106 ----- RESID 447 (A): 1.374 0.098 -0.159 -0.168 2.051 ----- RESID 448 (A): -3.218 -0.299 -0.601 5.227 -0.785 ----- RESID 449 (C): -2.129 0.364 -0.138 -4.003 18.396 ----- DATA CS_STAT_INFO N RMS: 4.256 ppm Count: 85 Average Difference: -0.266 +/- 4.273 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 88 Average Difference: -0.009 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 77 Average Difference: -0.032 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 88 Average Difference: -0.396 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 5.955 ppm Count: 80 Average Difference: -1.659 +/- 5.756 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.542 -0.036 RESID 359 (A): CA 51.578 51.578 51.274 0.304 RESID 359 (A): CB 18.908 18.908 20.795 -1.887 RESID 360 (I): HA 4.756 4.756 4.171 0.585 RESID 360 (I): CA 60.965 60.965 61.180 -0.215 RESID 360 (I): CB 38.954 38.954 38.784 0.170 RESID 362 (G): N 113.827 113.827 110.981 2.846 RESID 362 (G): C 174.372 174.372 173.331 1.041 RESID 362 (G): CA 45.751 45.751 44.157 1.594 RESID 363 (M): N 121.177 121.177 119.487 1.690 RESID 364 (E): C 175.822 175.822 175.455 0.367 RESID 365 (T): N 121.793 121.793 122.989 -1.196 RESID 365 (T): HA 4.575 4.575 4.733 -0.158 RESID 365 (T): C 172.171 172.171 173.043 -0.872 RESID 365 (T): CA 62.890 62.890 61.767 1.123 RESID 365 (T): CB 70.786 70.786 71.531 -0.745 RESID 366 (K): N 125.333 125.333 123.452 1.881 RESID 366 (K): HA 5.860 5.860 5.476 0.384 RESID 366 (K): C 176.078 176.078 175.345 0.733 RESID 366 (K): CA 54.618 54.618 54.839 -0.221 RESID 366 (K): CB 37.335 37.335 36.301 1.034 RESID 367 (R): N 121.286 121.286 121.287 -0.001 RESID 367 (R): HA 4.470 4.470 4.553 -0.083 RESID 367 (R): C 174.065 174.065 173.679 0.386 RESID 367 (R): CA 57.464 57.464 55.288 2.176 RESID 367 (R): CB 35.582 35.582 34.902 0.680 RESID 368 (E): N 129.225 129.225 125.238 3.987 RESID 368 (E): HA 5.389 5.389 4.972 0.417 RESID 368 (E): C 175.754 175.754 175.658 0.096 RESID 368 (E): CA 55.946 55.946 55.286 0.660 RESID 368 (E): CB 29.944 29.944 30.030 -0.086 RESID 369 (I): N 128.084 128.084 124.791 3.293 RESID 369 (I): HA 4.444 4.444 4.240 0.204 RESID 369 (I): C 177.085 177.085 176.384 0.701 RESID 369 (I): CA 61.613 61.613 59.875 1.738 RESID 369 (I): CB 42.191 42.191 40.083 2.108 RESID 370 (G): N 116.805 116.805 115.595 1.210 RESID 370 (G): C 175.037 175.037 175.022 0.015 RESID 370 (G): CA 47.351 47.351 45.570 1.781 RESID 371 (G): N 105.788 105.788 105.943 -0.155 RESID 371 (G): C 173.492 173.492 174.079 -0.587 RESID 371 (G): CA 44.752 44.752 44.758 -0.006 RESID 372 (Y): N 118.749 118.749 117.622 1.127 RESID 372 (Y): HA 4.893 4.893 4.885 0.008 RESID 372 (Y): C 174.592 174.592 174.441 0.151 RESID 372 (Y): CA 56.434 56.434 54.466 1.968 RESID 372 (Y): CB 42.516 42.516 39.439 3.077 RESID 373 (T): N 118.170 118.170 118.992 -0.822 RESID 373 (T): HA 4.563 4.563 4.558 0.005 RESID 373 (T): C 175.141 175.141 173.697 1.444 RESID 373 (T): CA 63.555 63.555 62.859 0.696 RESID 373 (T): CB 68.637 68.637 68.861 -0.224 RESID 374 (Y): N 130.644 130.644 128.637 2.007 RESID 374 (Y): HA 5.183 5.183 5.236 -0.053 RESID 374 (Y): C 174.317 174.317 174.922 -0.605 RESID 374 (Y): CA 58.376 58.376 57.976 0.400 RESID 374 (Y): CB 40.563 40.563 39.497 1.066 RESID 375 (K): N 121.820 121.820 125.202 -3.382 RESID 375 (K): HA 5.198 5.198 5.184 0.014 RESID 375 (K): C 174.897 174.897 174.919 -0.022 RESID 375 (K): CA 54.815 54.815 54.752 0.063 RESID 375 (K): CB 36.822 36.822 35.969 0.852 RESID 376 (V): N 126.333 126.333 128.552 -2.219 RESID 376 (V): HA 4.186 4.186 4.100 0.086 RESID 376 (V): C 174.698 174.698 173.966 0.732 RESID 376 (V): CA 61.903 61.903 61.395 0.508 RESID 376 (V): CB 34.422 34.422 33.048 1.374 RESID 377 (V): N 127.415 127.415 127.836 -0.421 RESID 377 (V): HA 4.886 4.886 5.008 -0.122 RESID 377 (V): C 179.952 179.952 176.718 3.234 RESID 377 (V): CA 61.031 61.031 60.051 0.980 RESID 377 (V): CB 32.480 32.480 31.918 0.562 RESID 378 (F): N 131.660 131.660 128.493 3.167 RESID 378 (F): HA 3.900 3.900 4.527 -0.627 RESID 378 (F): CA 60.318 60.318 60.489 -0.171 RESID 378 (F): CB 37.821 37.821 38.744 -0.923 RESID 379 (Y): N 111.498 111.498 117.780 -6.282 RESID 379 (Y): HA 2.952 2.952 2.780 0.172 RESID 379 (Y): C 173.354 173.354 174.690 -1.336 RESID 379 (Y): CA 60.642 60.642 61.164 -0.522 RESID 379 (Y): CB 35.393 35.393 36.026 -0.633 RESID 380 (E): N 115.360 115.360 117.825 -2.465 RESID 380 (E): HA 5.070 5.070 4.403 0.667 RESID 380 (E): C 174.225 174.225 175.502 -1.277 RESID 380 (E): CA 58.376 58.376 57.423 0.953 RESID 380 (E): CB 32.156 32.156 32.014 0.142 RESID 381 (N): N 120.245 120.245 111.855 8.390 RESID 381 (N): HA 5.729 5.729 4.734 0.995 RESID 381 (N): C 172.133 172.133 172.575 -0.442 RESID 381 (N): CA 52.225 52.225 52.609 -0.384 RESID 381 (N): CB 42.105 42.105 40.914 1.191 RESID 382 (V): N 115.683 115.683 118.240 -2.557 RESID 382 (V): HA 4.890 4.890 4.947 -0.057 RESID 382 (V): C 174.072 174.072 174.254 -0.182 RESID 382 (V): CA 60.386 60.386 60.313 0.073 RESID 382 (V): CB 35.425 35.425 34.060 1.365 RESID 383 (F): N 124.373 124.373 124.855 -0.482 RESID 383 (F): HA 5.316 5.316 5.220 0.096 RESID 383 (F): C 174.592 174.592 174.362 0.230 RESID 383 (F): CA 57.388 57.388 55.590 1.798 RESID 383 (F): CB 45.087 45.087 43.350 1.737 RESID 384 (Q): N 121.774 121.774 118.365 3.409 RESID 384 (Q): HA 4.023 4.023 5.100 -1.077 RESID 384 (Q): C 174.408 174.408 175.879 -1.471 RESID 384 (Q): CA 54.694 54.694 53.857 0.837 RESID 384 (Q): CB 32.986 32.986 30.525 2.461 RESID 385 (D): N 127.342 127.342 128.825 -1.483 RESID 385 (D): HA 4.178 4.178 4.139 0.039 RESID 385 (D): C 176.394 176.394 175.869 0.525 RESID 385 (D): CA 58.135 58.135 57.394 0.741 RESID 385 (D): CB 39.226 39.226 39.773 -0.547 RESID 386 (S): N 118.793 118.793 113.736 5.057 RESID 386 (S): HA 4.606 4.606 4.565 0.041 RESID 386 (S): C 173.935 173.935 173.741 0.194 RESID 386 (S): CA 58.700 58.700 58.276 0.424 RESID 386 (S): CB 63.999 63.999 65.605 -1.606 RESID 387 (I): N 125.125 125.125 124.128 0.997 RESID 387 (I): HA 4.063 4.063 4.329 -0.266 RESID 387 (I): C 175.248 175.248 174.303 0.945 RESID 387 (I): CA 61.372 61.372 59.278 2.094 RESID 387 (I): CB 38.327 38.327 38.729 -0.402 RESID 388 (L): N 130.240 130.240 129.236 1.004 RESID 388 (L): HA 3.715 3.715 4.644 -0.929 RESID 388 (L): C 176.058 176.058 176.383 -0.325 RESID 388 (L): CA 55.567 55.567 54.753 0.814 RESID 388 (L): CB 43.271 43.271 42.605 0.666 RESID 389 (L): N 128.636 128.636 128.047 0.589 RESID 389 (L): HA 4.123 4.123 4.272 -0.149 RESID 389 (L): C 175.126 175.126 177.294 -2.168 RESID 389 (L): CA 55.222 55.222 57.413 -2.191 RESID 389 (L): CB 41.444 41.444 42.104 -0.660 RESID 390 (G): N 129.225 129.225 101.709 27.516 RESID 390 (G): C 171.140 171.140 171.931 -0.791 RESID 390 (G): CA 45.751 45.751 44.118 1.633 RESID 391 (N): N 119.735 119.735 117.046 2.689 RESID 391 (N): HA 5.819 5.819 5.230 0.589 RESID 391 (N): C 176.882 176.882 174.115 2.767 RESID 391 (N): CA 52.209 52.209 51.866 0.343 RESID 391 (N): CB 41.951 41.951 42.694 -0.743 RESID 392 (F): N 124.120 124.120 125.350 -1.230 RESID 392 (F): HA 3.166 3.166 4.153 -0.987 RESID 392 (F): CA 61.613 61.613 59.690 1.923 RESID 392 (F): CB 38.630 38.630 39.035 -0.405 RESID 393 (A): N 129.822 129.822 130.825 -1.003 RESID 393 (A): HA 4.312 4.312 4.372 -0.060 RESID 393 (A): C 175.936 175.936 176.055 -0.119 RESID 393 (A): CA 52.993 52.993 52.334 0.659 RESID 393 (A): CB 21.700 21.700 20.835 0.865 RESID 394 (S): N 108.258 108.258 110.710 -2.452 RESID 394 (S): HA 4.256 4.256 4.135 0.121 RESID 394 (S): C 170.972 170.972 171.442 -0.470 RESID 394 (S): CA 58.531 58.531 57.294 1.237 RESID 394 (S): CB 64.801 64.801 64.501 0.300 RESID 395 (Q): N 121.032 121.032 119.068 1.964 RESID 395 (Q): HA 4.644 4.644 4.809 -0.165 RESID 395 (Q): CA 55.139 55.139 54.684 0.455 RESID 395 (Q): CB 31.832 31.832 31.385 0.447 RESID 396 (E): N 127.885 127.885 124.970 2.915 RESID 396 (E): HA 4.422 4.422 4.518 -0.096 RESID 396 (E): CA 57.405 57.405 54.629 2.776 RESID 396 (E): CB 32.480 32.480 30.599 1.881 RESID 397 (G): N 121.260 121.260 118.271 2.989 RESID 397 (G): C 174.332 174.332 174.596 -0.264 RESID 397 (G): CA 48.017 48.017 47.104 0.913 RESID 398 (N): N 127.206 127.206 124.188 3.018 RESID 398 (N): HA 4.915 4.915 4.881 0.034 RESID 398 (N): C 172.835 172.835 175.010 -2.175 RESID 398 (N): CA 53.176 53.176 52.745 0.431 RESID 398 (N): CB 38.306 38.306 39.866 -1.560 RESID 399 (V): N 118.765 118.765 119.884 -1.119 RESID 399 (V): HA 4.924 4.924 4.629 0.295 RESID 399 (V): C 175.691 175.691 174.159 1.532 RESID 399 (V): CA 62.260 62.260 61.249 1.011 RESID 399 (V): CB 33.383 33.383 33.972 -0.589 RESID 400 (L): N 129.723 129.723 126.797 2.926 RESID 400 (L): HA 5.022 5.022 4.675 0.347 RESID 400 (L): C 174.866 174.866 175.149 -0.283 RESID 400 (L): CA 55.301 55.301 53.918 1.383 RESID 400 (L): CB 45.099 45.099 44.838 0.261 RESID 401 (K): N 122.753 122.753 121.748 1.005 RESID 401 (K): HA 4.929 4.929 4.904 0.025 RESID 401 (K): C 174.790 174.790 174.855 -0.065 RESID 401 (K): CA 56.670 56.670 53.950 2.720 RESID 401 (K): CB 33.451 33.451 34.975 -1.524 RESID 402 (Y): N 124.527 124.527 123.899 0.628 RESID 402 (Y): HA 4.852 4.852 5.064 -0.212 RESID 402 (Y): C 175.264 175.264 174.399 0.865 RESID 402 (Y): CA 56.439 56.439 56.837 -0.399 RESID 402 (Y): CB 38.954 38.954 40.466 -1.512 RESID 403 (E): N 120.462 120.462 121.953 -1.491 RESID 403 (E): HA 4.969 4.969 4.813 0.156 RESID 403 (E): C 175.981 175.981 176.274 -0.293 RESID 403 (E): CA 54.957 54.957 53.817 1.140 RESID 403 (E): CB 35.114 35.114 34.170 0.943 RESID 404 (N): N 116.295 116.295 115.976 0.319 RESID 404 (N): HA 4.048 4.048 4.052 -0.004 RESID 404 (N): C 175.416 175.416 174.884 0.532 RESID 404 (N): CA 55.073 55.073 54.439 0.634 RESID 404 (N): CB 36.965 36.965 36.931 0.034 RESID 405 (G): N 104.077 104.077 107.614 -3.537 RESID 405 (G): C 172.713 172.713 173.231 -0.518 RESID 405 (G): CA 44.107 44.107 45.009 -0.902 RESID 406 (Q): N 117.883 117.883 120.725 -2.842 RESID 406 (Q): HA 4.373 4.373 4.557 -0.184 RESID 406 (Q): C 178.227 178.227 176.022 2.205 RESID 406 (Q): CA 57.489 57.489 55.284 2.205 RESID 406 (Q): CB 29.890 29.890 30.405 -0.515 RESID 407 (S): N 121.774 121.774 119.728 2.046 RESID 407 (S): HA 4.307 4.307 4.124 0.183 RESID 407 (S): C 174.775 174.775 175.336 -0.561 RESID 407 (S): CA 60.965 60.965 60.361 0.604 RESID 407 (S): CB 63.555 63.555 63.341 0.214 RESID 408 (C): N 122.264 122.264 122.388 -0.124 RESID 408 (C): HA 4.852 4.852 4.373 0.479 RESID 408 (C): C 178.776 178.776 175.112 3.664 RESID 408 (C): CA 55.139 55.139 60.013 -4.874 RESID 408 (C): CB 44.133 44.133 26.779 17.355 RESID 409 (A): N 115.865 115.865 123.050 -7.185 RESID 409 (A): HA 4.225 4.225 4.628 -0.403 RESID 409 (A): CA 52.869 52.869 53.299 -0.430 RESID 409 (A): CB 60.310 60.310 18.988 41.322 RESID 410 (N): N 115.351 115.351 116.056 -0.705 RESID 410 (N): HA 4.683 4.683 4.865 -0.182 RESID 410 (N): C 174.668 174.668 175.758 -1.090 RESID 410 (N): CA 53.516 53.516 54.248 -0.732 RESID 410 (N): CB 38.955 38.955 39.922 -0.967 RESID 411 (G): N 107.817 107.817 109.227 -1.410 RESID 411 (G): CA 45.750 45.750 45.083 0.667 RESID 412 (P): HA 4.530 4.530 4.643 -0.113 RESID 412 (P): C 176.562 176.562 175.705 0.857 RESID 412 (P): CA 63.546 63.546 62.929 0.617 RESID 412 (P): CB 32.803 32.803 32.320 0.483 RESID 413 (H): N 114.518 114.518 118.515 -3.997 RESID 413 (H): HA 4.373 4.373 4.847 -0.474 RESID 413 (H): C 175.997 175.997 174.867 1.130 RESID 413 (H): CA 57.398 57.398 54.671 2.727 RESID 413 (H): CB 30.687 30.687 32.280 -1.593 RESID 414 (R): N 122.589 122.589 119.297 3.292 RESID 414 (R): HA 5.053 5.053 5.036 0.017 RESID 414 (R): C 173.981 173.981 175.253 -1.272 RESID 414 (R): CA 56.751 56.751 56.119 0.632 RESID 414 (R): CB 33.451 33.451 32.426 1.025 RESID 415 (S): N 111.423 111.423 113.331 -1.908 RESID 415 (S): HA 5.067 5.067 5.402 -0.335 RESID 415 (S): C 173.522 173.522 172.249 1.273 RESID 415 (S): CA 58.052 58.052 56.929 1.123 RESID 415 (S): CB 66.445 66.445 65.675 0.770 RESID 416 (A): N 118.915 118.915 124.879 -5.964 RESID 416 (A): HA 5.700 5.700 5.284 0.416 RESID 416 (A): CA 50.931 50.931 51.173 -0.242 RESID 416 (A): CB 21.821 21.821 23.005 -1.183 RESID 417 (I): N 124.237 124.237 124.836 -0.599 RESID 417 (I): HA 4.358 4.358 4.871 -0.513 RESID 417 (I): CA 60.965 60.965 58.897 2.068 RESID 417 (I): CB 38.954 38.954 41.561 -2.607 RESID 418 (V): N 131.353 131.353 131.512 -0.159 RESID 418 (V): HA 5.224 5.224 4.247 0.977 RESID 418 (V): C 175.050 175.050 175.267 -0.217 RESID 418 (V): CA 60.965 60.965 61.639 -0.674 RESID 418 (V): CB 33.775 33.775 31.084 2.692 RESID 419 (T): N 124.310 124.310 126.308 -1.998 RESID 419 (T): HA 4.999 4.999 4.496 0.503 RESID 419 (T): C 173.889 173.889 172.855 1.034 RESID 419 (T): CA 62.260 62.260 62.153 0.107 RESID 419 (T): CB 70.005 70.005 69.513 0.492 RESID 420 (V): N 126.219 126.219 126.625 -0.406 RESID 420 (V): HA 4.608 4.608 4.814 -0.206 RESID 420 (V): C 174.836 174.836 176.279 -1.443 RESID 420 (V): CA 61.289 61.289 59.799 1.490 RESID 420 (V): CB 33.127 33.127 34.134 -1.007 RESID 421 (E): N 125.264 125.264 124.112 1.152 RESID 421 (E): HA 4.787 4.787 4.430 0.357 RESID 421 (E): C 175.157 175.157 175.906 -0.749 RESID 421 (E): CA 54.168 54.168 55.962 -1.794 RESID 421 (E): CB 33.451 33.451 29.804 3.647 RESID 422 (C): N 119.445 119.445 118.063 1.382 RESID 422 (C): HA 4.508 4.508 4.433 0.075 RESID 422 (C): C 174.637 174.637 173.984 0.653 RESID 422 (C): CA 57.084 57.084 59.503 -2.419 RESID 422 (C): CB 39.228 39.228 27.082 12.146 RESID 423 (G): N 114.615 114.615 110.569 4.046 RESID 423 (G): C 171.797 171.797 173.171 -1.374 RESID 423 (G): CA 45.074 45.074 45.531 -0.457 RESID 424 (V): N 115.240 115.240 117.993 -2.753 RESID 424 (V): HA 4.009 4.009 4.122 -0.113 RESID 424 (V): C 175.829 175.829 175.490 0.339 RESID 424 (V): CA 64.257 64.257 63.394 0.863 RESID 424 (V): CB 32.480 32.480 32.038 0.442 RESID 425 (E): N 116.289 116.289 117.130 -0.841 RESID 425 (E): HA 4.572 4.572 4.460 0.112 RESID 425 (E): C 175.264 175.264 174.860 0.404 RESID 425 (E): CA 54.168 54.168 53.957 0.211 RESID 425 (E): CB 33.775 33.775 31.986 1.789 RESID 426 (N): N 121.630 121.630 121.283 0.347 RESID 426 (N): HA 5.661 5.661 5.096 0.565 RESID 426 (N): C 176.165 176.165 174.919 1.246 RESID 426 (N): CA 53.593 53.593 53.983 -0.390 RESID 426 (N): CB 38.542 38.542 38.710 -0.168 RESID 427 (E): N 123.287 123.287 123.314 -0.027 RESID 427 (E): HA 4.748 4.748 4.772 -0.024 RESID 427 (E): C 175.706 175.706 174.451 1.255 RESID 427 (E): CA 55.642 55.642 54.781 0.861 RESID 427 (E): CB 34.673 34.673 33.493 1.180 RESID 428 (I): N 125.867 125.867 124.384 1.483 RESID 428 (I): HA 4.165 4.165 4.129 0.036 RESID 428 (I): C 174.698 174.698 175.801 -1.103 RESID 428 (I): CA 62.584 62.584 61.924 0.660 RESID 428 (I): CB 38.650 38.650 38.456 0.194 RESID 429 (V): N 128.256 128.256 127.480 0.776 RESID 429 (V): HA 3.943 3.943 4.072 -0.129 RESID 429 (V): C 176.134 176.134 176.117 0.017 RESID 429 (V): CA 64.484 64.484 63.380 1.104 RESID 429 (V): CB 33.160 33.160 32.443 0.717 RESID 430 (S): N 110.016 110.016 111.317 -1.301 RESID 430 (S): HA 4.593 4.593 4.628 -0.035 RESID 430 (S): C 172.194 172.194 171.841 0.353 RESID 430 (S): CA 57.728 57.728 57.707 0.021 RESID 430 (S): CB 65.150 65.150 66.614 -1.464 RESID 431 (V): N 120.091 120.091 120.741 -0.650 RESID 431 (V): HA 4.584 4.584 5.209 -0.625 RESID 431 (V): C 174.065 174.065 174.808 -0.743 RESID 431 (V): CA 62.260 62.260 60.863 1.397 RESID 431 (V): CB 35.425 35.425 34.353 1.072 RESID 432 (L): N 129.080 129.080 126.503 2.577 RESID 432 (L): HA 4.713 4.713 4.873 -0.160 RESID 432 (L): C 174.943 174.943 174.870 0.073 RESID 432 (L): CA 53.973 53.973 53.527 0.446 RESID 432 (L): CB 46.447 46.447 46.995 -0.548 RESID 433 (E): N 127.939 127.939 126.848 1.091 RESID 433 (E): HA 4.295 4.295 4.375 -0.080 RESID 433 (E): C 175.172 175.172 175.769 -0.597 RESID 433 (E): CA 55.187 55.187 56.105 -0.918 RESID 433 (E): CB 29.729 29.729 29.957 -0.228 RESID 434 (A): N 131.855 131.855 128.609 3.246 RESID 434 (A): HA 4.324 4.324 4.438 -0.114 RESID 434 (A): C 177.646 177.646 176.535 1.111 RESID 434 (A): CA 53.214 53.214 52.701 0.513 RESID 434 (A): CB 19.383 19.383 20.274 -0.891 RESID 435 (Q): N 116.818 116.818 119.588 -2.770 RESID 435 (Q): HA 4.295 4.295 4.388 -0.093 RESID 435 (Q): C 175.019 175.019 175.015 0.004 RESID 435 (Q): CA 55.463 55.463 56.337 -0.874 RESID 435 (Q): CB 30.537 30.537 30.873 -0.336 RESID 436 (K): N 118.595 118.595 117.805 0.790 RESID 436 (K): HA 3.819 3.819 4.519 -0.700 RESID 436 (K): C 176.882 176.882 175.120 1.762 RESID 436 (K): CA 57.820 57.820 55.491 2.329 RESID 436 (K): CB 31.185 31.185 31.088 0.097 RESID 437 (C): N 114.157 114.157 115.562 -1.405 RESID 437 (C): HA 4.001 4.001 4.178 -0.177 RESID 437 (C): C 171.491 171.491 173.954 -2.463 RESID 437 (C): CA 57.722 57.722 59.315 -1.593 RESID 437 (C): CB 42.191 42.191 24.782 17.409 RESID 438 (E): N 119.683 119.683 119.442 0.241 RESID 438 (E): HA 4.861 4.861 5.078 -0.217 RESID 438 (E): C 174.943 174.943 174.729 0.214 RESID 438 (E): CA 55.463 55.463 54.478 0.985 RESID 438 (E): CB 32.156 32.156 32.878 -0.722 RESID 439 (Y): N 123.930 123.930 124.783 -0.853 RESID 439 (Y): HA 4.941 4.941 4.780 0.161 RESID 439 (Y): C 174.805 174.805 175.803 -0.998 RESID 439 (Y): CA 57.917 57.917 57.625 0.292 RESID 439 (Y): CB 40.249 40.249 39.483 0.767 RESID 440 (L): N 124.756 124.756 125.266 -0.510 RESID 440 (L): HA 5.116 5.116 4.400 0.716 RESID 440 (L): C 176.623 176.623 176.475 0.148 RESID 440 (L): CA 54.163 54.163 55.042 -0.879 RESID 440 (L): CB 42.191 42.191 41.265 0.926 RESID 441 (I): N 127.740 127.740 125.571 2.169 RESID 441 (I): HA 4.883 4.883 4.339 0.544 RESID 441 (I): C 173.828 173.828 174.904 -1.076 RESID 441 (I): CA 60.537 60.537 60.597 -0.060 RESID 441 (I): CB 40.799 40.799 39.303 1.496 RESID 442 (K): N 128.166 128.166 129.171 -1.005 RESID 442 (K): HA 5.131 5.131 4.822 0.309 RESID 442 (K): C 175.874 175.874 174.450 1.424 RESID 442 (K): CA 55.301 55.301 54.886 0.415 RESID 442 (K): CB 33.383 33.383 34.297 -0.914 RESID 443 (M): N 123.613 123.613 124.439 -0.826 RESID 443 (M): HA 5.476 5.476 5.418 0.058 RESID 443 (M): C 175.233 175.233 174.094 1.139 RESID 443 (M): CA 54.804 54.804 54.419 0.385 RESID 443 (M): CB 39.200 39.200 38.570 0.630 RESID 444 (K): N 119.622 119.622 119.266 0.356 RESID 444 (K): HA 5.511 5.511 4.787 0.724 RESID 444 (K): C 176.424 176.424 173.701 2.723 RESID 444 (K): CA 54.168 54.168 55.742 -1.574 RESID 444 (K): CB 37.015 37.015 35.489 1.526 RESID 445 (S): N 109.744 109.744 115.268 -5.524 RESID 445 (S): HA 4.961 4.961 5.135 -0.174 RESID 445 (S): CA 56.110 56.110 55.130 0.980 RESID 445 (S): CB 66.445 66.445 66.703 -0.258 RESID 446 (P): HA 5.080 5.080 4.664 0.416 RESID 446 (P): CA 64.664 64.664 64.919 -0.255 RESID 446 (P): CB 31.832 31.832 31.838 -0.006 RESID 447 (A): N 120.167 120.167 119.471 0.696 RESID 447 (A): HA 4.285 4.285 4.168 0.117 RESID 447 (A): C 177.646 177.646 178.204 -0.558 RESID 447 (A): CA 52.873 52.873 53.137 -0.264 RESID 447 (A): CB 19.879 19.879 18.117 1.762 RESID 448 (A): N 116.723 116.723 119.569 -2.846 RESID 448 (A): HA 3.944 3.944 4.383 -0.439 RESID 448 (A): C 176.714 176.714 177.505 -0.791 RESID 448 (A): CA 58.052 58.052 52.695 5.357 RESID 448 (A): CB 18.908 18.908 19.655 -0.747 RESID 449 (C): N 117.982 117.982 120.146 -2.164 RESID 449 (C): HA 4.752 4.752 4.384 0.368 RESID 449 (C): C 173.782 173.782 174.123 -0.341 RESID 449 (C): CA 55.786 55.786 60.412 -4.626 RESID 449 (C): CB 42.838 42.838 24.521 18.317 N HA C CA CB H RESID 360 (I): ----- 0.585 ----- -0.215 0.170 ----- RESID 362 (G): 2.846 ----- 1.041 1.594 ----- ----- RESID 363 (M): 1.690 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.367 ----- ----- ----- RESID 365 (T): -1.196 -0.158 -0.872 1.123 -0.745 ----- RESID 366 (K): 1.881 0.384 0.733 -0.221 1.034 ----- RESID 367 (R): -0.001 -0.083 0.386 2.176 0.680 ----- RESID 368 (E): 3.987 0.417 0.096 0.660 -0.086 ----- RESID 369 (I): 3.293 0.204 0.701 1.738 2.108 ----- RESID 370 (G): 1.210 ----- 0.015 1.781 ----- ----- RESID 371 (G): -0.155 ----- -0.587 -0.006 ----- ----- RESID 372 (Y): 1.127 0.008 0.151 1.968 3.077 ----- RESID 373 (T): -0.822 0.005 1.444 0.696 -0.224 ----- RESID 374 (Y): 2.007 -0.053 -0.605 0.400 1.066 ----- RESID 375 (K): -3.382 0.014 -0.022 0.063 0.852 ----- RESID 376 (V): -2.219 0.086 0.732 0.508 1.374 ----- RESID 377 (V): -0.421 -0.122 3.234 0.980 0.562 ----- RESID 378 (F): 3.167 -0.627 ----- -0.171 -0.923 ----- RESID 379 (Y): -6.282 0.172 -1.336 -0.522 -0.633 ----- RESID 380 (E): -2.465 0.667 -1.277 0.953 0.142 ----- RESID 381 (N): 8.390 0.995 -0.442 -0.384 1.191 ----- RESID 382 (V): -2.557 -0.057 -0.182 0.073 1.365 ----- RESID 383 (F): -0.482 0.096 0.230 1.798 1.737 ----- RESID 384 (Q): 3.409 -1.077 -1.471 0.837 2.461 ----- RESID 385 (D): -1.483 0.039 0.525 0.741 -0.547 ----- RESID 386 (S): 5.057 0.041 0.194 0.424 -1.606 ----- RESID 387 (I): 0.997 -0.266 0.945 2.094 -0.402 ----- RESID 388 (L): 1.004 -0.929 -0.325 0.814 0.666 ----- RESID 389 (L): 0.589 -0.149 -2.168 -2.191 -0.660 ----- RESID 390 (G): 27.516 ----- -0.791 1.633 ----- ----- RESID 391 (N): 2.689 0.589 2.767 0.343 -0.743 ----- RESID 392 (F): -1.230 -0.987 ----- 1.923 -0.405 ----- RESID 393 (A): -1.003 -0.060 -0.119 0.659 0.865 ----- RESID 394 (S): -2.452 0.121 -0.470 1.237 0.300 ----- RESID 395 (Q): 1.964 -0.165 ----- 0.455 0.447 ----- RESID 396 (E): 2.915 -0.096 ----- 2.776 1.881 ----- RESID 397 (G): 2.989 ----- -0.264 0.913 ----- ----- RESID 398 (N): 3.018 0.034 -2.175 0.431 -1.560 ----- RESID 399 (V): -1.119 0.295 1.532 1.011 -0.589 ----- RESID 400 (L): 2.926 0.347 -0.283 1.383 0.261 ----- RESID 401 (K): 1.005 0.025 -0.065 2.720 -1.524 ----- RESID 402 (Y): 0.628 -0.212 0.865 -0.399 -1.512 ----- RESID 403 (E): -1.491 0.156 -0.293 1.140 0.943 ----- RESID 404 (N): 0.319 -0.004 0.532 0.634 0.034 ----- RESID 405 (G): -3.537 ----- -0.518 -0.902 ----- ----- RESID 406 (Q): -2.842 -0.184 2.205 2.205 -0.515 ----- RESID 407 (S): 2.046 0.183 -0.561 0.604 0.214 ----- RESID 408 (C): -0.124 0.479 3.664 -4.874 17.355 ----- RESID 409 (A): -7.185 -0.403 ----- -0.430 41.322 ----- RESID 410 (N): -0.705 -0.182 -1.090 -0.732 -0.967 ----- RESID 411 (G): -1.410 ----- ----- 0.667 ----- ----- RESID 412 (P): ----- -0.113 0.857 0.617 0.483 ----- RESID 413 (H): -3.997 -0.474 1.130 2.727 -1.593 ----- RESID 414 (R): 3.292 0.017 -1.272 0.632 1.025 ----- RESID 415 (S): -1.908 -0.335 1.273 1.123 0.770 ----- RESID 416 (A): -5.964 0.416 ----- -0.242 -1.183 ----- RESID 417 (I): -0.599 -0.513 ----- 2.068 -2.607 ----- RESID 418 (V): -0.159 0.977 -0.217 -0.674 2.692 ----- RESID 419 (T): -1.998 0.503 1.034 0.107 0.492 ----- RESID 420 (V): -0.406 -0.206 -1.443 1.490 -1.007 ----- RESID 421 (E): 1.152 0.357 -0.749 -1.794 3.647 ----- RESID 422 (C): 1.382 0.075 0.653 -2.419 12.146 ----- RESID 423 (G): 4.046 ----- -1.374 -0.457 ----- ----- RESID 424 (V): -2.753 -0.113 0.339 0.863 0.442 ----- RESID 425 (E): -0.841 0.112 0.404 0.211 1.789 ----- RESID 426 (N): 0.347 0.565 1.246 -0.390 -0.168 ----- RESID 427 (E): -0.027 -0.024 1.255 0.861 1.180 ----- RESID 428 (I): 1.483 0.036 -1.103 0.660 0.194 ----- RESID 429 (V): 0.776 -0.129 0.017 1.104 0.717 ----- RESID 430 (S): -1.301 -0.035 0.353 0.021 -1.464 ----- RESID 431 (V): -0.650 -0.625 -0.743 1.397 1.072 ----- RESID 432 (L): 2.577 -0.160 0.073 0.446 -0.548 ----- RESID 433 (E): 1.091 -0.080 -0.597 -0.918 -0.228 ----- RESID 434 (A): 3.246 -0.114 1.111 0.513 -0.891 ----- RESID 435 (Q): -2.770 -0.093 0.004 -0.874 -0.336 ----- RESID 436 (K): 0.790 -0.700 1.762 2.329 0.097 ----- RESID 437 (C): -1.405 -0.177 -2.463 -1.593 17.409 ----- RESID 438 (E): 0.241 -0.217 0.214 0.985 -0.722 ----- RESID 439 (Y): -0.853 0.161 -0.998 0.292 0.767 ----- RESID 440 (L): -0.510 0.716 0.148 -0.879 0.926 ----- RESID 441 (I): 2.169 0.544 -1.076 -0.060 1.496 ----- RESID 442 (K): -1.005 0.309 1.424 0.415 -0.914 ----- RESID 443 (M): -0.826 0.058 1.139 0.385 0.630 ----- RESID 444 (K): 0.356 0.724 2.723 -1.574 1.526 ----- RESID 445 (S): -5.524 -0.174 ----- 0.980 -0.258 ----- RESID 446 (P): ----- 0.416 ----- -0.255 -0.006 ----- RESID 447 (A): 0.696 0.117 -0.558 -0.264 1.762 ----- RESID 448 (A): -2.846 -0.439 -0.791 5.357 -0.747 ----- RESID 449 (C): -2.164 0.368 -0.341 -4.626 18.317 ----- DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 85 Average Difference: -0.344 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 88 Average Difference: -0.014 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 77 Average Difference: -0.128 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 88 Average Difference: -0.454 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 6.028 ppm Count: 80 Average Difference: -1.544 +/- 5.864 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.613 -0.107 RESID 359 (A): CA 51.578 51.578 50.845 0.733 RESID 359 (A): CB 18.908 18.908 21.506 -2.598 RESID 360 (I): HA 4.756 4.756 4.386 0.370 RESID 360 (I): CA 60.965 60.965 60.582 0.383 RESID 360 (I): CB 38.954 38.954 39.348 -0.394 RESID 362 (G): N 113.827 113.827 114.807 -0.980 RESID 362 (G): C 174.372 174.372 173.487 0.885 RESID 362 (G): CA 45.751 45.751 45.280 0.471 RESID 363 (M): N 121.177 121.177 117.999 3.178 RESID 364 (E): C 175.822 175.822 175.892 -0.070 RESID 365 (T): N 121.793 121.793 120.906 0.887 RESID 365 (T): HA 4.575 4.575 4.438 0.137 RESID 365 (T): C 172.171 172.171 173.800 -1.629 RESID 365 (T): CA 62.890 62.890 63.334 -0.444 RESID 365 (T): CB 70.786 70.786 69.983 0.803 RESID 366 (K): N 125.333 125.333 123.497 1.836 RESID 366 (K): HA 5.860 5.860 5.638 0.222 RESID 366 (K): C 176.078 176.078 175.508 0.570 RESID 366 (K): CA 54.618 54.618 54.567 0.051 RESID 366 (K): CB 37.335 37.335 36.262 1.073 RESID 367 (R): N 121.286 121.286 121.841 -0.555 RESID 367 (R): HA 4.470 4.470 4.524 -0.054 RESID 367 (R): C 174.065 174.065 173.607 0.458 RESID 367 (R): CA 57.464 57.464 55.501 1.963 RESID 367 (R): CB 35.582 35.582 34.980 0.602 RESID 368 (E): N 129.225 129.225 123.855 5.370 RESID 368 (E): HA 5.389 5.389 4.437 0.952 RESID 368 (E): C 175.754 175.754 175.380 0.374 RESID 368 (E): CA 55.946 55.946 55.896 0.050 RESID 368 (E): CB 29.944 29.944 29.770 0.174 RESID 369 (I): N 128.084 128.084 129.193 -1.109 RESID 369 (I): HA 4.444 4.444 4.218 0.226 RESID 369 (I): C 177.085 177.085 176.055 1.030 RESID 369 (I): CA 61.613 61.613 59.715 1.898 RESID 369 (I): CB 42.191 42.191 38.679 3.512 RESID 370 (G): N 116.805 116.805 117.364 -0.559 RESID 370 (G): C 175.037 175.037 174.887 0.150 RESID 370 (G): CA 47.351 47.351 46.427 0.924 RESID 371 (G): N 105.788 105.788 111.541 -5.753 RESID 371 (G): C 173.492 173.492 173.097 0.395 RESID 371 (G): CA 44.752 44.752 44.854 -0.102 RESID 372 (Y): N 118.749 118.749 118.637 0.112 RESID 372 (Y): HA 4.893 4.893 4.962 -0.069 RESID 372 (Y): C 174.592 174.592 174.097 0.495 RESID 372 (Y): CA 56.434 56.434 54.660 1.774 RESID 372 (Y): CB 42.516 42.516 39.471 3.046 RESID 373 (T): N 118.170 118.170 120.716 -2.546 RESID 373 (T): HA 4.563 4.563 4.807 -0.244 RESID 373 (T): C 175.141 175.141 173.884 1.257 RESID 373 (T): CA 63.555 63.555 62.580 0.975 RESID 373 (T): CB 68.637 68.637 69.352 -0.715 RESID 374 (Y): N 130.644 130.644 129.026 1.618 RESID 374 (Y): HA 5.183 5.183 5.340 -0.157 RESID 374 (Y): C 174.317 174.317 174.905 -0.588 RESID 374 (Y): CA 58.376 58.376 58.005 0.371 RESID 374 (Y): CB 40.563 40.563 39.667 0.896 RESID 375 (K): N 121.820 121.820 125.243 -3.423 RESID 375 (K): HA 5.198 5.198 5.374 -0.176 RESID 375 (K): C 174.897 174.897 175.126 -0.229 RESID 375 (K): CA 54.815 54.815 54.604 0.211 RESID 375 (K): CB 36.822 36.822 35.816 1.006 RESID 376 (V): N 126.333 126.333 128.317 -1.984 RESID 376 (V): HA 4.186 4.186 4.150 0.036 RESID 376 (V): C 174.698 174.698 174.166 0.532 RESID 376 (V): CA 61.903 61.903 61.540 0.363 RESID 376 (V): CB 34.422 34.422 32.688 1.734 RESID 377 (V): N 127.415 127.415 127.943 -0.528 RESID 377 (V): HA 4.886 4.886 4.992 -0.106 RESID 377 (V): C 179.952 179.952 176.486 3.466 RESID 377 (V): CA 61.031 61.031 60.346 0.685 RESID 377 (V): CB 32.480 32.480 31.337 1.143 RESID 378 (F): N 131.660 131.660 128.358 3.302 RESID 378 (F): HA 3.900 3.900 4.589 -0.689 RESID 378 (F): CA 60.318 60.318 60.224 0.094 RESID 378 (F): CB 37.821 37.821 38.596 -0.775 RESID 379 (Y): N 111.498 111.498 119.083 -7.585 RESID 379 (Y): HA 2.952 2.952 2.817 0.135 RESID 379 (Y): C 173.354 173.354 174.922 -1.568 RESID 379 (Y): CA 60.642 60.642 60.312 0.330 RESID 379 (Y): CB 35.393 35.393 35.995 -0.602 RESID 380 (E): N 115.360 115.360 117.355 -1.995 RESID 380 (E): HA 5.070 5.070 4.623 0.447 RESID 380 (E): C 174.225 174.225 175.444 -1.219 RESID 380 (E): CA 58.376 58.376 57.037 1.339 RESID 380 (E): CB 32.156 32.156 32.824 -0.668 RESID 381 (N): N 120.245 120.245 111.697 8.548 RESID 381 (N): HA 5.729 5.729 4.511 1.218 RESID 381 (N): C 172.133 172.133 172.549 -0.416 RESID 381 (N): CA 52.225 52.225 52.993 -0.768 RESID 381 (N): CB 42.105 42.105 39.854 2.251 RESID 382 (V): N 115.683 115.683 117.868 -2.185 RESID 382 (V): HA 4.890 4.890 5.069 -0.179 RESID 382 (V): C 174.072 174.072 174.377 -0.305 RESID 382 (V): CA 60.386 60.386 60.317 0.069 RESID 382 (V): CB 35.425 35.425 34.063 1.362 RESID 383 (F): N 124.373 124.373 123.714 0.659 RESID 383 (F): HA 5.316 5.316 5.013 0.303 RESID 383 (F): C 174.592 174.592 174.345 0.247 RESID 383 (F): CA 57.388 57.388 56.145 1.243 RESID 383 (F): CB 45.087 45.087 43.364 1.723 RESID 384 (Q): N 121.774 121.774 117.837 3.937 RESID 384 (Q): HA 4.023 4.023 5.038 -1.015 RESID 384 (Q): C 174.408 174.408 175.828 -1.420 RESID 384 (Q): CA 54.694 54.694 53.772 0.922 RESID 384 (Q): CB 32.986 32.986 29.925 3.061 RESID 385 (D): N 127.342 127.342 128.406 -1.064 RESID 385 (D): HA 4.178 4.178 4.094 0.084 RESID 385 (D): C 176.394 176.394 175.946 0.448 RESID 385 (D): CA 58.135 58.135 57.286 0.849 RESID 385 (D): CB 39.226 39.226 39.899 -0.673 RESID 386 (S): N 118.793 118.793 113.621 5.172 RESID 386 (S): HA 4.606 4.606 4.635 -0.029 RESID 386 (S): C 173.935 173.935 173.708 0.227 RESID 386 (S): CA 58.700 58.700 58.339 0.361 RESID 386 (S): CB 63.999 63.999 65.418 -1.419 RESID 387 (I): N 125.125 125.125 124.251 0.874 RESID 387 (I): HA 4.063 4.063 4.304 -0.241 RESID 387 (I): C 175.248 175.248 174.405 0.843 RESID 387 (I): CA 61.372 61.372 59.461 1.911 RESID 387 (I): CB 38.327 38.327 38.149 0.178 RESID 388 (L): N 130.240 130.240 128.953 1.287 RESID 388 (L): HA 3.715 3.715 4.478 -0.763 RESID 388 (L): C 176.058 176.058 176.146 -0.088 RESID 388 (L): CA 55.567 55.567 54.922 0.645 RESID 388 (L): CB 43.271 43.271 42.870 0.401 RESID 389 (L): N 128.636 128.636 127.028 1.608 RESID 389 (L): HA 4.123 4.123 4.302 -0.179 RESID 389 (L): C 175.126 175.126 177.209 -2.083 RESID 389 (L): CA 55.222 55.222 57.112 -1.891 RESID 389 (L): CB 41.444 41.444 42.184 -0.740 RESID 390 (G): N 129.225 129.225 101.937 27.288 RESID 390 (G): C 171.140 171.140 171.835 -0.695 RESID 390 (G): CA 45.751 45.751 43.789 1.962 RESID 391 (N): N 119.735 119.735 117.189 2.546 RESID 391 (N): HA 5.819 5.819 5.212 0.607 RESID 391 (N): C 176.882 176.882 173.918 2.964 RESID 391 (N): CA 52.209 52.209 52.250 -0.041 RESID 391 (N): CB 41.951 41.951 42.823 -0.872 RESID 392 (F): N 124.120 124.120 123.952 0.168 RESID 392 (F): HA 3.166 3.166 4.167 -1.001 RESID 392 (F): CA 61.613 61.613 59.806 1.807 RESID 392 (F): CB 38.630 38.630 39.008 -0.378 RESID 393 (A): N 129.822 129.822 130.240 -0.418 RESID 393 (A): HA 4.312 4.312 4.352 -0.040 RESID 393 (A): C 175.936 175.936 176.293 -0.357 RESID 393 (A): CA 52.993 52.993 52.304 0.689 RESID 393 (A): CB 21.700 21.700 20.680 1.020 RESID 394 (S): N 108.258 108.258 111.135 -2.877 RESID 394 (S): HA 4.256 4.256 4.259 -0.003 RESID 394 (S): C 170.972 170.972 171.600 -0.628 RESID 394 (S): CA 58.531 58.531 57.300 1.231 RESID 394 (S): CB 64.801 64.801 66.024 -1.223 RESID 395 (Q): N 121.032 121.032 121.831 -0.799 RESID 395 (Q): HA 4.644 4.644 4.824 -0.180 RESID 395 (Q): CA 55.139 55.139 54.940 0.199 RESID 395 (Q): CB 31.832 31.832 30.912 0.920 RESID 396 (E): N 127.885 127.885 127.938 -0.053 RESID 396 (E): HA 4.422 4.422 4.581 -0.159 RESID 396 (E): CA 57.405 57.405 55.229 2.176 RESID 396 (E): CB 32.480 32.480 30.512 1.968 RESID 397 (G): N 121.260 121.260 116.735 4.525 RESID 397 (G): C 174.332 174.332 174.044 0.288 RESID 397 (G): CA 48.017 48.017 46.214 1.803 RESID 398 (N): N 127.206 127.206 122.506 4.700 RESID 398 (N): HA 4.915 4.915 4.774 0.141 RESID 398 (N): C 172.835 172.835 174.665 -1.830 RESID 398 (N): CA 53.176 53.176 52.690 0.486 RESID 398 (N): CB 38.306 38.306 38.680 -0.374 RESID 399 (V): N 118.765 118.765 121.298 -2.533 RESID 399 (V): HA 4.924 4.924 4.253 0.671 RESID 399 (V): C 175.691 175.691 174.681 1.010 RESID 399 (V): CA 62.260 62.260 62.157 0.103 RESID 399 (V): CB 33.383 33.383 33.234 0.149 RESID 400 (L): N 129.723 129.723 127.175 2.548 RESID 400 (L): HA 5.022 5.022 4.674 0.348 RESID 400 (L): C 174.866 174.866 175.288 -0.422 RESID 400 (L): CA 55.301 55.301 53.124 2.177 RESID 400 (L): CB 45.099 45.099 42.847 2.252 RESID 401 (K): N 122.753 122.753 123.292 -0.539 RESID 401 (K): HA 4.929 4.929 4.891 0.038 RESID 401 (K): C 174.790 174.790 174.742 0.048 RESID 401 (K): CA 56.670 56.670 53.945 2.725 RESID 401 (K): CB 33.451 33.451 35.553 -2.102 RESID 402 (Y): N 124.527 124.527 124.707 -0.180 RESID 402 (Y): HA 4.852 4.852 5.101 -0.249 RESID 402 (Y): C 175.264 175.264 174.490 0.774 RESID 402 (Y): CA 56.439 56.439 56.571 -0.132 RESID 402 (Y): CB 38.954 38.954 40.056 -1.102 RESID 403 (E): N 120.462 120.462 122.284 -1.822 RESID 403 (E): HA 4.969 4.969 4.955 0.014 RESID 403 (E): C 175.981 175.981 176.288 -0.307 RESID 403 (E): CA 54.957 54.957 53.838 1.119 RESID 403 (E): CB 35.114 35.114 32.912 2.202 RESID 404 (N): N 116.295 116.295 114.516 1.779 RESID 404 (N): HA 4.048 4.048 4.288 -0.240 RESID 404 (N): C 175.416 175.416 174.999 0.417 RESID 404 (N): CA 55.073 55.073 54.155 0.918 RESID 404 (N): CB 36.965 36.965 36.416 0.549 RESID 405 (G): N 104.077 104.077 106.732 -2.655 RESID 405 (G): C 172.713 172.713 173.298 -0.585 RESID 405 (G): CA 44.107 44.107 44.773 -0.666 RESID 406 (Q): N 117.883 117.883 121.014 -3.131 RESID 406 (Q): HA 4.373 4.373 4.417 -0.044 RESID 406 (Q): C 178.227 178.227 175.907 2.320 RESID 406 (Q): CA 57.489 57.489 55.834 1.655 RESID 406 (Q): CB 29.890 29.890 29.484 0.406 RESID 407 (S): N 121.774 121.774 121.834 -0.060 RESID 407 (S): HA 4.307 4.307 3.724 0.583 RESID 407 (S): C 174.775 174.775 174.898 -0.123 RESID 407 (S): CA 60.965 60.965 59.840 1.125 RESID 407 (S): CB 63.555 63.555 62.636 0.919 RESID 408 (C): N 122.264 122.264 125.642 -3.378 RESID 408 (C): HA 4.852 4.852 4.293 0.559 RESID 408 (C): C 178.776 178.776 176.530 2.246 RESID 408 (C): CA 55.139 55.139 59.801 -4.662 RESID 408 (C): CB 44.133 44.133 26.279 17.854 RESID 409 (A): N 115.865 115.865 122.726 -6.861 RESID 409 (A): HA 4.225 4.225 3.768 0.457 RESID 409 (A): CA 52.869 52.869 54.542 -1.673 RESID 409 (A): CB 60.310 60.310 16.390 43.920 RESID 410 (N): N 115.351 115.351 119.702 -4.351 RESID 410 (N): HA 4.683 4.683 4.618 0.065 RESID 410 (N): C 174.668 174.668 176.147 -1.479 RESID 410 (N): CA 53.516 53.516 54.427 -0.911 RESID 410 (N): CB 38.955 38.955 38.943 0.012 RESID 411 (G): N 107.817 107.817 106.398 1.419 RESID 411 (G): CA 45.750 45.750 44.815 0.935 RESID 412 (P): HA 4.530 4.530 4.606 -0.076 RESID 412 (P): C 176.562 176.562 176.534 0.028 RESID 412 (P): CA 63.546 63.546 62.462 1.084 RESID 412 (P): CB 32.803 32.803 32.454 0.349 RESID 413 (H): N 114.518 114.518 117.168 -2.650 RESID 413 (H): HA 4.373 4.373 4.501 -0.128 RESID 413 (H): C 175.997 175.997 175.580 0.417 RESID 413 (H): CA 57.398 57.398 56.788 0.610 RESID 413 (H): CB 30.687 30.687 30.321 0.366 RESID 414 (R): N 122.589 122.589 122.934 -0.345 RESID 414 (R): HA 5.053 5.053 4.373 0.680 RESID 414 (R): C 173.981 173.981 175.307 -1.326 RESID 414 (R): CA 56.751 56.751 57.380 -0.629 RESID 414 (R): CB 33.451 33.451 31.839 1.612 RESID 415 (S): N 111.423 111.423 115.870 -4.447 RESID 415 (S): HA 5.067 5.067 5.462 -0.395 RESID 415 (S): C 173.522 173.522 172.274 1.248 RESID 415 (S): CA 58.052 58.052 56.922 1.130 RESID 415 (S): CB 66.445 66.445 65.527 0.918 RESID 416 (A): N 118.915 118.915 123.981 -5.066 RESID 416 (A): HA 5.700 5.700 5.343 0.357 RESID 416 (A): CA 50.931 50.931 51.376 -0.445 RESID 416 (A): CB 21.821 21.821 23.047 -1.226 RESID 417 (I): N 124.237 124.237 124.818 -0.581 RESID 417 (I): HA 4.358 4.358 4.842 -0.484 RESID 417 (I): CA 60.965 60.965 58.965 2.000 RESID 417 (I): CB 38.954 38.954 41.389 -2.435 RESID 418 (V): N 131.353 131.353 132.320 -0.967 RESID 418 (V): HA 5.224 5.224 4.724 0.500 RESID 418 (V): C 175.050 175.050 175.354 -0.304 RESID 418 (V): CA 60.965 60.965 61.431 -0.466 RESID 418 (V): CB 33.775 33.775 31.350 2.425 RESID 419 (T): N 124.310 124.310 125.408 -1.098 RESID 419 (T): HA 4.999 4.999 4.607 0.392 RESID 419 (T): C 173.889 173.889 173.079 0.810 RESID 419 (T): CA 62.260 62.260 61.279 0.981 RESID 419 (T): CB 70.005 70.005 69.377 0.628 RESID 420 (V): N 126.219 126.219 122.811 3.408 RESID 420 (V): HA 4.608 4.608 5.249 -0.641 RESID 420 (V): C 174.836 174.836 176.260 -1.424 RESID 420 (V): CA 61.289 61.289 58.923 2.366 RESID 420 (V): CB 33.127 33.127 33.816 -0.689 RESID 421 (E): N 125.264 125.264 125.218 0.046 RESID 421 (E): HA 4.787 4.787 4.427 0.360 RESID 421 (E): C 175.157 175.157 176.196 -1.039 RESID 421 (E): CA 54.168 54.168 55.639 -1.470 RESID 421 (E): CB 33.451 33.451 30.061 3.390 RESID 422 (C): N 119.445 119.445 119.302 0.143 RESID 422 (C): HA 4.508 4.508 4.352 0.156 RESID 422 (C): C 174.637 174.637 173.415 1.222 RESID 422 (C): CA 57.084 57.084 59.526 -2.442 RESID 422 (C): CB 39.228 39.228 26.584 12.644 RESID 423 (G): N 114.615 114.615 110.353 4.262 RESID 423 (G): C 171.797 171.797 173.348 -1.551 RESID 423 (G): CA 45.074 45.074 44.615 0.459 RESID 424 (V): N 115.240 115.240 118.089 -2.849 RESID 424 (V): HA 4.009 4.009 4.034 -0.025 RESID 424 (V): C 175.829 175.829 175.586 0.243 RESID 424 (V): CA 64.257 64.257 63.577 0.680 RESID 424 (V): CB 32.480 32.480 32.356 0.124 RESID 425 (E): N 116.289 116.289 118.022 -1.733 RESID 425 (E): HA 4.572 4.572 4.526 0.046 RESID 425 (E): C 175.264 175.264 174.975 0.289 RESID 425 (E): CA 54.168 54.168 54.085 0.083 RESID 425 (E): CB 33.775 33.775 32.149 1.626 RESID 426 (N): N 121.630 121.630 120.826 0.804 RESID 426 (N): HA 5.661 5.661 5.018 0.643 RESID 426 (N): C 176.165 176.165 174.907 1.258 RESID 426 (N): CA 53.593 53.593 53.931 -0.338 RESID 426 (N): CB 38.542 38.542 38.676 -0.134 RESID 427 (E): N 123.287 123.287 123.138 0.149 RESID 427 (E): HA 4.748 4.748 4.743 0.005 RESID 427 (E): C 175.706 175.706 174.585 1.121 RESID 427 (E): CA 55.642 55.642 54.646 0.996 RESID 427 (E): CB 34.673 34.673 33.221 1.452 RESID 428 (I): N 125.867 125.867 123.249 2.618 RESID 428 (I): HA 4.165 4.165 4.107 0.058 RESID 428 (I): C 174.698 174.698 176.399 -1.701 RESID 428 (I): CA 62.584 62.584 61.578 1.006 RESID 428 (I): CB 38.650 38.650 38.066 0.584 RESID 429 (V): N 128.256 128.256 130.242 -1.986 RESID 429 (V): HA 3.943 3.943 3.968 -0.025 RESID 429 (V): C 176.134 176.134 176.472 -0.338 RESID 429 (V): CA 64.484 64.484 64.029 0.455 RESID 429 (V): CB 33.160 33.160 32.240 0.919 RESID 430 (S): N 110.016 110.016 110.066 -0.050 RESID 430 (S): HA 4.593 4.593 4.651 -0.058 RESID 430 (S): C 172.194 172.194 171.871 0.323 RESID 430 (S): CA 57.728 57.728 57.534 0.194 RESID 430 (S): CB 65.150 65.150 66.206 -1.056 RESID 431 (V): N 120.091 120.091 121.359 -1.268 RESID 431 (V): HA 4.584 4.584 5.345 -0.761 RESID 431 (V): C 174.065 174.065 174.904 -0.839 RESID 431 (V): CA 62.260 62.260 60.965 1.295 RESID 431 (V): CB 35.425 35.425 34.215 1.210 RESID 432 (L): N 129.080 129.080 126.907 2.173 RESID 432 (L): HA 4.713 4.713 4.895 -0.182 RESID 432 (L): C 174.943 174.943 175.003 -0.060 RESID 432 (L): CA 53.973 53.973 53.590 0.383 RESID 432 (L): CB 46.447 46.447 47.164 -0.718 RESID 433 (E): N 127.939 127.939 127.195 0.744 RESID 433 (E): HA 4.295 4.295 4.103 0.192 RESID 433 (E): C 175.172 175.172 175.480 -0.308 RESID 433 (E): CA 55.187 55.187 56.382 -1.195 RESID 433 (E): CB 29.729 29.729 29.534 0.195 RESID 434 (A): N 131.855 131.855 129.961 1.894 RESID 434 (A): HA 4.324 4.324 4.527 -0.203 RESID 434 (A): C 177.646 177.646 176.984 0.662 RESID 434 (A): CA 53.214 53.214 52.674 0.540 RESID 434 (A): CB 19.383 19.383 20.559 -1.176 RESID 435 (Q): N 116.818 116.818 118.301 -1.483 RESID 435 (Q): HA 4.295 4.295 4.537 -0.242 RESID 435 (Q): C 175.019 175.019 174.977 0.042 RESID 435 (Q): CA 55.463 55.463 53.309 2.154 RESID 435 (Q): CB 30.537 30.537 32.003 -1.466 RESID 436 (K): N 118.595 118.595 120.931 -2.336 RESID 436 (K): HA 3.819 3.819 4.084 -0.265 RESID 436 (K): C 176.882 176.882 176.322 0.560 RESID 436 (K): CA 57.820 57.820 56.404 1.416 RESID 436 (K): CB 31.185 31.185 29.552 1.633 RESID 437 (C): N 114.157 114.157 116.477 -2.320 RESID 437 (C): HA 4.001 4.001 3.975 0.026 RESID 437 (C): C 171.491 171.491 173.851 -2.360 RESID 437 (C): CA 57.722 57.722 59.666 -1.944 RESID 437 (C): CB 42.191 42.191 25.113 17.078 RESID 438 (E): N 119.683 119.683 119.430 0.253 RESID 438 (E): HA 4.861 4.861 4.934 -0.073 RESID 438 (E): C 174.943 174.943 174.667 0.276 RESID 438 (E): CA 55.463 55.463 54.411 1.052 RESID 438 (E): CB 32.156 32.156 32.397 -0.241 RESID 439 (Y): N 123.930 123.930 124.564 -0.634 RESID 439 (Y): HA 4.941 4.941 4.796 0.145 RESID 439 (Y): C 174.805 174.805 175.901 -1.096 RESID 439 (Y): CA 57.917 57.917 57.487 0.430 RESID 439 (Y): CB 40.249 40.249 39.947 0.302 RESID 440 (L): N 124.756 124.756 125.071 -0.315 RESID 440 (L): HA 5.116 5.116 4.511 0.605 RESID 440 (L): C 176.623 176.623 176.114 0.509 RESID 440 (L): CA 54.163 54.163 55.205 -1.042 RESID 440 (L): CB 42.191 42.191 41.430 0.761 RESID 441 (I): N 127.740 127.740 125.070 2.670 RESID 441 (I): HA 4.883 4.883 4.512 0.371 RESID 441 (I): C 173.828 173.828 174.673 -0.845 RESID 441 (I): CA 60.537 60.537 60.395 0.142 RESID 441 (I): CB 40.799 40.799 39.229 1.570 RESID 442 (K): N 128.166 128.166 129.197 -1.031 RESID 442 (K): HA 5.131 5.131 5.336 -0.205 RESID 442 (K): C 175.874 175.874 174.858 1.016 RESID 442 (K): CA 55.301 55.301 54.426 0.875 RESID 442 (K): CB 33.383 33.383 34.864 -1.481 RESID 443 (M): N 123.613 123.613 124.084 -0.471 RESID 443 (M): HA 5.476 5.476 5.313 0.163 RESID 443 (M): C 175.233 175.233 174.150 1.083 RESID 443 (M): CA 54.804 54.804 54.388 0.416 RESID 443 (M): CB 39.200 39.200 38.468 0.732 RESID 444 (K): N 119.622 119.622 117.472 2.150 RESID 444 (K): HA 5.511 5.511 4.802 0.709 RESID 444 (K): C 176.424 176.424 173.996 2.428 RESID 444 (K): CA 54.168 54.168 55.718 -1.550 RESID 444 (K): CB 37.015 37.015 35.739 1.276 RESID 445 (S): N 109.744 109.744 114.656 -4.912 RESID 445 (S): HA 4.961 4.961 5.118 -0.157 RESID 445 (S): CA 56.110 56.110 55.619 0.491 RESID 445 (S): CB 66.445 66.445 65.635 0.810 RESID 446 (P): HA 5.080 5.080 4.461 0.619 RESID 446 (P): CA 64.664 64.664 65.103 -0.439 RESID 446 (P): CB 31.832 31.832 31.853 -0.021 RESID 447 (A): N 120.167 120.167 119.051 1.116 RESID 447 (A): HA 4.285 4.285 4.169 0.116 RESID 447 (A): C 177.646 177.646 178.329 -0.683 RESID 447 (A): CA 52.873 52.873 53.508 -0.635 RESID 447 (A): CB 19.879 19.879 18.199 1.680 RESID 448 (A): N 116.723 116.723 118.748 -2.025 RESID 448 (A): HA 3.944 3.944 4.261 -0.317 RESID 448 (A): C 176.714 176.714 178.009 -1.295 RESID 448 (A): CA 58.052 58.052 53.730 4.322 RESID 448 (A): CB 18.908 18.908 18.642 0.266 RESID 449 (C): N 117.982 117.982 116.408 1.574 RESID 449 (C): HA 4.752 4.752 4.430 0.322 RESID 449 (C): C 173.782 173.782 175.054 -1.272 RESID 449 (C): CA 55.786 55.786 59.030 -3.244 RESID 449 (C): CB 42.838 42.838 26.616 16.222 N HA C CA CB H RESID 360 (I): ----- 0.370 ----- 0.383 -0.394 ----- RESID 362 (G): -0.980 ----- 0.885 0.471 ----- ----- RESID 363 (M): 3.178 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.070 ----- ----- ----- RESID 365 (T): 0.887 0.137 -1.629 -0.444 0.803 ----- RESID 366 (K): 1.836 0.222 0.570 0.051 1.073 ----- RESID 367 (R): -0.555 -0.054 0.458 1.963 0.602 ----- RESID 368 (E): 5.370 0.952 0.374 0.050 0.174 ----- RESID 369 (I): -1.109 0.226 1.030 1.898 3.512 ----- RESID 370 (G): -0.559 ----- 0.150 0.924 ----- ----- RESID 371 (G): -5.753 ----- 0.395 -0.102 ----- ----- RESID 372 (Y): 0.112 -0.069 0.495 1.774 3.046 ----- RESID 373 (T): -2.546 -0.244 1.257 0.975 -0.715 ----- RESID 374 (Y): 1.618 -0.157 -0.588 0.371 0.896 ----- RESID 375 (K): -3.423 -0.176 -0.229 0.211 1.006 ----- RESID 376 (V): -1.984 0.036 0.532 0.363 1.734 ----- RESID 377 (V): -0.528 -0.106 3.466 0.685 1.143 ----- RESID 378 (F): 3.302 -0.689 ----- 0.094 -0.775 ----- RESID 379 (Y): -7.585 0.135 -1.568 0.330 -0.602 ----- RESID 380 (E): -1.995 0.447 -1.219 1.339 -0.668 ----- RESID 381 (N): 8.548 1.218 -0.416 -0.768 2.251 ----- RESID 382 (V): -2.185 -0.179 -0.305 0.069 1.362 ----- RESID 383 (F): 0.659 0.303 0.247 1.243 1.723 ----- RESID 384 (Q): 3.937 -1.015 -1.420 0.922 3.061 ----- RESID 385 (D): -1.064 0.084 0.448 0.849 -0.673 ----- RESID 386 (S): 5.172 -0.029 0.227 0.361 -1.419 ----- RESID 387 (I): 0.874 -0.241 0.843 1.911 0.178 ----- RESID 388 (L): 1.287 -0.763 -0.088 0.645 0.401 ----- RESID 389 (L): 1.608 -0.179 -2.083 -1.891 -0.740 ----- RESID 390 (G): 27.288 ----- -0.695 1.962 ----- ----- RESID 391 (N): 2.546 0.607 2.964 -0.041 -0.872 ----- RESID 392 (F): 0.168 -1.001 ----- 1.807 -0.378 ----- RESID 393 (A): -0.418 -0.040 -0.357 0.689 1.020 ----- RESID 394 (S): -2.877 -0.003 -0.628 1.231 -1.223 ----- RESID 395 (Q): -0.799 -0.180 ----- 0.199 0.920 ----- RESID 396 (E): -0.053 -0.159 ----- 2.176 1.968 ----- RESID 397 (G): 4.525 ----- 0.288 1.803 ----- ----- RESID 398 (N): 4.700 0.141 -1.830 0.486 -0.374 ----- RESID 399 (V): -2.533 0.671 1.010 0.103 0.149 ----- RESID 400 (L): 2.548 0.348 -0.422 2.177 2.252 ----- RESID 401 (K): -0.539 0.038 0.048 2.725 -2.102 ----- RESID 402 (Y): -0.180 -0.249 0.774 -0.132 -1.102 ----- RESID 403 (E): -1.822 0.014 -0.307 1.119 2.202 ----- RESID 404 (N): 1.779 -0.240 0.417 0.918 0.549 ----- RESID 405 (G): -2.655 ----- -0.585 -0.666 ----- ----- RESID 406 (Q): -3.131 -0.044 2.320 1.655 0.406 ----- RESID 407 (S): -0.060 0.583 -0.123 1.125 0.919 ----- RESID 408 (C): -3.378 0.559 2.246 -4.662 17.854 ----- RESID 409 (A): -6.861 0.457 ----- -1.673 43.920 ----- RESID 410 (N): -4.351 0.065 -1.479 -0.911 0.012 ----- RESID 411 (G): 1.419 ----- ----- 0.935 ----- ----- RESID 412 (P): ----- -0.076 0.028 1.084 0.349 ----- RESID 413 (H): -2.650 -0.128 0.417 0.610 0.366 ----- RESID 414 (R): -0.345 0.680 -1.326 -0.629 1.612 ----- RESID 415 (S): -4.447 -0.395 1.248 1.130 0.918 ----- RESID 416 (A): -5.066 0.357 ----- -0.445 -1.226 ----- RESID 417 (I): -0.581 -0.484 ----- 2.000 -2.435 ----- RESID 418 (V): -0.967 0.500 -0.304 -0.466 2.425 ----- RESID 419 (T): -1.098 0.392 0.810 0.981 0.628 ----- RESID 420 (V): 3.408 -0.641 -1.424 2.366 -0.689 ----- RESID 421 (E): 0.046 0.360 -1.039 -1.470 3.390 ----- RESID 422 (C): 0.143 0.156 1.222 -2.442 12.644 ----- RESID 423 (G): 4.262 ----- -1.551 0.459 ----- ----- RESID 424 (V): -2.849 -0.025 0.243 0.680 0.124 ----- RESID 425 (E): -1.733 0.046 0.289 0.083 1.626 ----- RESID 426 (N): 0.804 0.643 1.258 -0.338 -0.134 ----- RESID 427 (E): 0.149 0.005 1.121 0.996 1.452 ----- RESID 428 (I): 2.618 0.058 -1.701 1.006 0.584 ----- RESID 429 (V): -1.986 -0.025 -0.338 0.455 0.919 ----- RESID 430 (S): -0.050 -0.058 0.323 0.194 -1.056 ----- RESID 431 (V): -1.268 -0.761 -0.839 1.295 1.210 ----- RESID 432 (L): 2.173 -0.182 -0.060 0.383 -0.718 ----- RESID 433 (E): 0.744 0.192 -0.308 -1.195 0.195 ----- RESID 434 (A): 1.894 -0.203 0.662 0.540 -1.176 ----- RESID 435 (Q): -1.483 -0.242 0.042 2.154 -1.466 ----- RESID 436 (K): -2.336 -0.265 0.560 1.416 1.633 ----- RESID 437 (C): -2.320 0.026 -2.360 -1.944 17.078 ----- RESID 438 (E): 0.253 -0.073 0.276 1.052 -0.241 ----- RESID 439 (Y): -0.634 0.145 -1.096 0.430 0.302 ----- RESID 440 (L): -0.315 0.605 0.509 -1.042 0.761 ----- RESID 441 (I): 2.670 0.371 -0.845 0.142 1.570 ----- RESID 442 (K): -1.031 -0.205 1.016 0.875 -1.481 ----- RESID 443 (M): -0.471 0.163 1.083 0.416 0.732 ----- RESID 444 (K): 2.150 0.709 2.428 -1.550 1.276 ----- RESID 445 (S): -4.912 -0.157 ----- 0.491 0.810 ----- RESID 446 (P): ----- 0.619 ----- -0.439 -0.021 ----- RESID 447 (A): 1.116 0.116 -0.683 -0.635 1.680 ----- RESID 448 (A): -2.025 -0.317 -1.295 4.322 0.266 ----- RESID 449 (C): 1.574 0.322 -1.272 -3.244 16.222 ----- DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 85 Average Difference: -0.104 +/- 4.079 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 88 Average Difference: -0.024 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 77 Average Difference: -0.032 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 88 Average Difference: -0.434 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 6.230 ppm Count: 80 Average Difference: -1.758 +/- 6.014 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.414 0.092 RESID 359 (A): CA 51.578 51.578 51.110 0.468 RESID 359 (A): CB 18.908 18.908 19.728 -0.820 RESID 360 (I): HA 4.756 4.756 4.183 0.573 RESID 360 (I): CA 60.965 60.965 60.705 0.261 RESID 360 (I): CB 38.954 38.954 39.369 -0.415 RESID 362 (G): N 113.827 113.827 111.767 2.060 RESID 362 (G): C 174.372 174.372 172.756 1.616 RESID 362 (G): CA 45.751 45.751 44.389 1.362 RESID 363 (M): N 121.177 121.177 115.417 5.760 RESID 364 (E): C 175.822 175.822 177.386 -1.564 RESID 365 (T): N 121.793 121.793 115.260 6.533 RESID 365 (T): HA 4.575 4.575 4.605 -0.030 RESID 365 (T): C 172.171 172.171 173.005 -0.834 RESID 365 (T): CA 62.890 62.890 61.541 1.349 RESID 365 (T): CB 70.786 70.786 71.179 -0.393 RESID 366 (K): N 125.333 125.333 124.647 0.686 RESID 366 (K): HA 5.860 5.860 5.516 0.344 RESID 366 (K): C 176.078 176.078 175.280 0.798 RESID 366 (K): CA 54.618 54.618 55.198 -0.580 RESID 366 (K): CB 37.335 37.335 35.809 1.526 RESID 367 (R): N 121.286 121.286 123.113 -1.827 RESID 367 (R): HA 4.470 4.470 4.561 -0.091 RESID 367 (R): C 174.065 174.065 173.466 0.599 RESID 367 (R): CA 57.464 57.464 55.055 2.409 RESID 367 (R): CB 35.582 35.582 34.873 0.709 RESID 368 (E): N 129.225 129.225 123.618 5.607 RESID 368 (E): HA 5.389 5.389 4.911 0.478 RESID 368 (E): C 175.754 175.754 175.709 0.045 RESID 368 (E): CA 55.946 55.946 55.096 0.849 RESID 368 (E): CB 29.944 29.944 29.632 0.312 RESID 369 (I): N 128.084 128.084 125.523 2.561 RESID 369 (I): HA 4.444 4.444 4.131 0.313 RESID 369 (I): C 177.085 177.085 176.138 0.947 RESID 369 (I): CA 61.613 61.613 59.717 1.896 RESID 369 (I): CB 42.191 42.191 38.745 3.446 RESID 370 (G): N 116.805 116.805 116.692 0.113 RESID 370 (G): C 175.037 175.037 174.957 0.080 RESID 370 (G): CA 47.351 47.351 45.554 1.797 RESID 371 (G): N 105.788 105.788 105.755 0.033 RESID 371 (G): C 173.492 173.492 174.221 -0.729 RESID 371 (G): CA 44.752 44.752 44.794 -0.042 RESID 372 (Y): N 118.749 118.749 118.624 0.125 RESID 372 (Y): HA 4.893 4.893 4.882 0.011 RESID 372 (Y): C 174.592 174.592 174.567 0.025 RESID 372 (Y): CA 56.434 56.434 54.700 1.734 RESID 372 (Y): CB 42.516 42.516 39.035 3.481 RESID 373 (T): N 118.170 118.170 120.132 -1.962 RESID 373 (T): HA 4.563 4.563 4.720 -0.157 RESID 373 (T): C 175.141 175.141 174.038 1.103 RESID 373 (T): CA 63.555 63.555 62.840 0.715 RESID 373 (T): CB 68.637 68.637 68.890 -0.253 RESID 374 (Y): N 130.644 130.644 128.960 1.684 RESID 374 (Y): HA 5.183 5.183 5.552 -0.369 RESID 374 (Y): C 174.317 174.317 175.014 -0.697 RESID 374 (Y): CA 58.376 58.376 57.647 0.729 RESID 374 (Y): CB 40.563 40.563 39.512 1.051 RESID 375 (K): N 121.820 121.820 125.095 -3.275 RESID 375 (K): HA 5.198 5.198 5.086 0.112 RESID 375 (K): C 174.897 174.897 174.688 0.209 RESID 375 (K): CA 54.815 54.815 54.723 0.092 RESID 375 (K): CB 36.822 36.822 36.120 0.702 RESID 376 (V): N 126.333 126.333 127.573 -1.240 RESID 376 (V): HA 4.186 4.186 4.198 -0.012 RESID 376 (V): C 174.698 174.698 175.800 -1.102 RESID 376 (V): CA 61.903 61.903 61.732 0.171 RESID 376 (V): CB 34.422 34.422 31.172 3.250 RESID 377 (V): N 127.415 127.415 129.422 -2.007 RESID 377 (V): HA 4.886 4.886 4.067 0.819 RESID 377 (V): C 179.952 179.952 177.172 2.780 RESID 377 (V): CA 61.031 61.031 64.317 -3.286 RESID 377 (V): CB 32.480 32.480 31.798 0.682 RESID 378 (F): N 131.660 131.660 118.519 13.141 RESID 378 (F): HA 3.900 3.900 4.025 -0.125 RESID 378 (F): CA 60.318 60.318 61.518 -1.200 RESID 378 (F): CB 37.821 37.821 37.341 0.480 RESID 379 (Y): N 111.498 111.498 117.701 -6.203 RESID 379 (Y): HA 2.952 2.952 4.037 -1.085 RESID 379 (Y): C 173.354 173.354 176.481 -3.127 RESID 379 (Y): CA 60.642 60.642 59.772 0.870 RESID 379 (Y): CB 35.393 35.393 38.646 -3.253 RESID 380 (E): N 115.360 115.360 118.153 -2.793 RESID 380 (E): HA 5.070 5.070 4.391 0.679 RESID 380 (E): C 174.225 174.225 175.351 -1.126 RESID 380 (E): CA 58.376 58.376 57.586 0.791 RESID 380 (E): CB 32.156 32.156 30.928 1.228 RESID 381 (N): N 120.245 120.245 111.826 8.419 RESID 381 (N): HA 5.729 5.729 4.555 1.174 RESID 381 (N): C 172.133 172.133 172.591 -0.458 RESID 381 (N): CA 52.225 52.225 52.503 -0.278 RESID 381 (N): CB 42.105 42.105 39.484 2.621 RESID 382 (V): N 115.683 115.683 117.829 -2.146 RESID 382 (V): HA 4.890 4.890 4.987 -0.097 RESID 382 (V): C 174.072 174.072 174.141 -0.069 RESID 382 (V): CA 60.386 60.386 60.384 0.002 RESID 382 (V): CB 35.425 35.425 34.555 0.870 RESID 383 (F): N 124.373 124.373 124.280 0.093 RESID 383 (F): HA 5.316 5.316 4.997 0.319 RESID 383 (F): C 174.592 174.592 174.220 0.372 RESID 383 (F): CA 57.388 57.388 55.689 1.699 RESID 383 (F): CB 45.087 45.087 42.990 2.097 RESID 384 (Q): N 121.774 121.774 117.859 3.915 RESID 384 (Q): HA 4.023 4.023 4.663 -0.640 RESID 384 (Q): C 174.408 174.408 175.763 -1.355 RESID 384 (Q): CA 54.694 54.694 53.757 0.937 RESID 384 (Q): CB 32.986 32.986 29.318 3.668 RESID 385 (D): N 127.342 127.342 128.402 -1.060 RESID 385 (D): HA 4.178 4.178 4.095 0.083 RESID 385 (D): C 176.394 176.394 175.486 0.908 RESID 385 (D): CA 58.135 58.135 57.224 0.911 RESID 385 (D): CB 39.226 39.226 39.924 -0.698 RESID 386 (S): N 118.793 118.793 114.185 4.608 RESID 386 (S): HA 4.606 4.606 4.462 0.144 RESID 386 (S): C 173.935 173.935 174.358 -0.423 RESID 386 (S): CA 58.700 58.700 57.889 0.812 RESID 386 (S): CB 63.999 63.999 64.951 -0.952 RESID 387 (I): N 125.125 125.125 124.632 0.493 RESID 387 (I): HA 4.063 4.063 4.116 -0.053 RESID 387 (I): C 175.248 175.248 174.518 0.730 RESID 387 (I): CA 61.372 61.372 61.291 0.081 RESID 387 (I): CB 38.327 38.327 38.480 -0.153 RESID 388 (L): N 130.240 130.240 129.171 1.069 RESID 388 (L): HA 3.715 3.715 4.575 -0.860 RESID 388 (L): C 176.058 176.058 176.111 -0.053 RESID 388 (L): CA 55.567 55.567 55.048 0.519 RESID 388 (L): CB 43.271 43.271 42.650 0.621 RESID 389 (L): N 128.636 128.636 128.126 0.510 RESID 389 (L): HA 4.123 4.123 4.155 -0.032 RESID 389 (L): C 175.126 175.126 177.397 -2.271 RESID 389 (L): CA 55.222 55.222 57.483 -2.261 RESID 389 (L): CB 41.444 41.444 42.007 -0.562 RESID 390 (G): N 129.225 129.225 101.480 27.745 RESID 390 (G): C 171.140 171.140 171.832 -0.692 RESID 390 (G): CA 45.751 45.751 44.680 1.071 RESID 391 (N): N 119.735 119.735 116.492 3.243 RESID 391 (N): HA 5.819 5.819 5.354 0.465 RESID 391 (N): C 176.882 176.882 174.093 2.789 RESID 391 (N): CA 52.209 52.209 52.146 0.063 RESID 391 (N): CB 41.951 41.951 43.105 -1.154 RESID 392 (F): N 124.120 124.120 123.003 1.117 RESID 392 (F): HA 3.166 3.166 4.132 -0.966 RESID 392 (F): CA 61.613 61.613 59.968 1.645 RESID 392 (F): CB 38.630 38.630 38.783 -0.153 RESID 393 (A): N 129.822 129.822 130.392 -0.570 RESID 393 (A): HA 4.312 4.312 4.404 -0.092 RESID 393 (A): C 175.936 175.936 176.375 -0.439 RESID 393 (A): CA 52.993 52.993 52.176 0.817 RESID 393 (A): CB 21.700 21.700 20.973 0.727 RESID 394 (S): N 108.258 108.258 113.099 -4.841 RESID 394 (S): HA 4.256 4.256 4.662 -0.406 RESID 394 (S): C 170.972 170.972 171.964 -0.992 RESID 394 (S): CA 58.531 58.531 56.978 1.553 RESID 394 (S): CB 64.801 64.801 65.867 -1.066 RESID 395 (Q): N 121.032 121.032 119.805 1.227 RESID 395 (Q): HA 4.644 4.644 5.174 -0.530 RESID 395 (Q): CA 55.139 55.139 54.703 0.436 RESID 395 (Q): CB 31.832 31.832 31.984 -0.152 RESID 396 (E): N 127.885 127.885 124.476 3.409 RESID 396 (E): HA 4.422 4.422 4.578 -0.156 RESID 396 (E): CA 57.405 57.405 55.854 1.551 RESID 396 (E): CB 32.480 32.480 31.175 1.305 RESID 397 (G): N 121.260 121.260 116.655 4.605 RESID 397 (G): C 174.332 174.332 174.821 -0.489 RESID 397 (G): CA 48.017 48.017 47.132 0.885 RESID 398 (N): N 127.206 127.206 123.187 4.019 RESID 398 (N): HA 4.915 4.915 4.806 0.109 RESID 398 (N): C 172.835 172.835 175.324 -2.489 RESID 398 (N): CA 53.176 53.176 52.837 0.339 RESID 398 (N): CB 38.306 38.306 39.197 -0.891 RESID 399 (V): N 118.765 118.765 121.955 -3.190 RESID 399 (V): HA 4.924 4.924 4.226 0.698 RESID 399 (V): C 175.691 175.691 174.480 1.211 RESID 399 (V): CA 62.260 62.260 62.101 0.159 RESID 399 (V): CB 33.383 33.383 32.636 0.747 RESID 400 (L): N 129.723 129.723 128.848 0.875 RESID 400 (L): HA 5.022 5.022 4.780 0.242 RESID 400 (L): C 174.866 174.866 175.084 -0.218 RESID 400 (L): CA 55.301 55.301 52.461 2.840 RESID 400 (L): CB 45.099 45.099 42.285 2.813 RESID 401 (K): N 122.753 122.753 124.681 -1.928 RESID 401 (K): HA 4.929 4.929 4.687 0.242 RESID 401 (K): C 174.790 174.790 174.627 0.163 RESID 401 (K): CA 56.670 56.670 53.780 2.890 RESID 401 (K): CB 33.451 33.451 34.485 -1.034 RESID 402 (Y): N 124.527 124.527 126.845 -2.318 RESID 402 (Y): HA 4.852 4.852 5.356 -0.504 RESID 402 (Y): C 175.264 175.264 175.192 0.072 RESID 402 (Y): CA 56.439 56.439 56.745 -0.306 RESID 402 (Y): CB 38.954 38.954 39.813 -0.859 RESID 403 (E): N 120.462 120.462 121.980 -1.518 RESID 403 (E): HA 4.969 4.969 4.825 0.144 RESID 403 (E): C 175.981 175.981 176.712 -0.731 RESID 403 (E): CA 54.957 54.957 53.937 1.020 RESID 403 (E): CB 35.114 35.114 33.571 1.543 RESID 404 (N): N 116.295 116.295 116.153 0.142 RESID 404 (N): HA 4.048 4.048 4.126 -0.078 RESID 404 (N): C 175.416 175.416 174.671 0.745 RESID 404 (N): CA 55.073 55.073 54.420 0.653 RESID 404 (N): CB 36.965 36.965 36.524 0.441 RESID 405 (G): N 104.077 104.077 106.579 -2.502 RESID 405 (G): C 172.713 172.713 173.512 -0.799 RESID 405 (G): CA 44.107 44.107 44.813 -0.706 RESID 406 (Q): N 117.883 117.883 120.746 -2.863 RESID 406 (Q): HA 4.373 4.373 4.379 -0.006 RESID 406 (Q): C 178.227 178.227 176.399 1.828 RESID 406 (Q): CA 57.489 57.489 54.877 2.612 RESID 406 (Q): CB 29.890 29.890 29.575 0.315 RESID 407 (S): N 121.774 121.774 120.836 0.938 RESID 407 (S): HA 4.307 4.307 4.230 0.077 RESID 407 (S): C 174.775 174.775 174.616 0.159 RESID 407 (S): CA 60.965 60.965 60.093 0.872 RESID 407 (S): CB 63.555 63.555 63.582 -0.027 RESID 408 (C): N 122.264 122.264 122.468 -0.204 RESID 408 (C): HA 4.852 4.852 4.428 0.424 RESID 408 (C): C 178.776 178.776 176.317 2.459 RESID 408 (C): CA 55.139 55.139 58.937 -3.798 RESID 408 (C): CB 44.133 44.133 26.421 17.712 RESID 409 (A): N 115.865 115.865 122.898 -7.033 RESID 409 (A): HA 4.225 4.225 3.916 0.309 RESID 409 (A): CA 52.869 52.869 54.426 -1.557 RESID 409 (A): CB 60.310 60.310 16.800 43.510 RESID 410 (N): N 115.351 115.351 120.707 -5.356 RESID 410 (N): HA 4.683 4.683 4.667 0.016 RESID 410 (N): C 174.668 174.668 176.424 -1.756 RESID 410 (N): CA 53.516 53.516 54.738 -1.222 RESID 410 (N): CB 38.955 38.955 39.676 -0.721 RESID 411 (G): N 107.817 107.817 108.931 -1.114 RESID 411 (G): CA 45.750 45.750 43.351 2.399 RESID 412 (P): HA 4.530 4.530 4.181 0.349 RESID 412 (P): C 176.562 176.562 176.368 0.194 RESID 412 (P): CA 63.546 63.546 64.340 -0.794 RESID 412 (P): CB 32.803 32.803 32.000 0.803 RESID 413 (H): N 114.518 114.518 113.854 0.664 RESID 413 (H): HA 4.373 4.373 4.853 -0.480 RESID 413 (H): C 175.997 175.997 173.734 2.263 RESID 413 (H): CA 57.398 57.398 53.475 3.923 RESID 413 (H): CB 30.687 30.687 33.071 -2.384 RESID 414 (R): N 122.589 122.589 121.643 0.946 RESID 414 (R): HA 5.053 5.053 4.477 0.576 RESID 414 (R): C 173.981 173.981 175.555 -1.574 RESID 414 (R): CA 56.751 56.751 56.606 0.145 RESID 414 (R): CB 33.451 33.451 31.424 2.027 RESID 415 (S): N 111.423 111.423 118.548 -7.125 RESID 415 (S): HA 5.067 5.067 5.535 -0.468 RESID 415 (S): C 173.522 173.522 172.695 0.827 RESID 415 (S): CA 58.052 58.052 56.885 1.167 RESID 415 (S): CB 66.445 66.445 67.506 -1.061 RESID 416 (A): N 118.915 118.915 121.208 -2.293 RESID 416 (A): HA 5.700 5.700 5.330 0.370 RESID 416 (A): CA 50.931 50.931 51.630 -0.700 RESID 416 (A): CB 21.821 21.821 22.843 -1.022 RESID 417 (I): N 124.237 124.237 123.302 0.935 RESID 417 (I): HA 4.358 4.358 5.117 -0.759 RESID 417 (I): CA 60.965 60.965 59.033 1.932 RESID 417 (I): CB 38.954 38.954 42.937 -3.983 RESID 418 (V): N 131.353 131.353 130.123 1.230 RESID 418 (V): HA 5.224 5.224 4.990 0.234 RESID 418 (V): C 175.050 175.050 174.521 0.529 RESID 418 (V): CA 60.965 60.965 59.746 1.219 RESID 418 (V): CB 33.775 33.775 34.483 -0.708 RESID 419 (T): N 124.310 124.310 125.855 -1.545 RESID 419 (T): HA 4.999 4.999 4.560 0.439 RESID 419 (T): C 173.889 173.889 172.941 0.948 RESID 419 (T): CA 62.260 62.260 61.997 0.263 RESID 419 (T): CB 70.005 70.005 69.606 0.399 RESID 420 (V): N 126.219 126.219 126.947 -0.728 RESID 420 (V): HA 4.608 4.608 4.741 -0.133 RESID 420 (V): C 174.836 174.836 175.878 -1.042 RESID 420 (V): CA 61.289 61.289 60.212 1.077 RESID 420 (V): CB 33.127 33.127 33.251 -0.124 RESID 421 (E): N 125.264 125.264 123.703 1.561 RESID 421 (E): HA 4.787 4.787 4.437 0.350 RESID 421 (E): C 175.157 175.157 176.114 -0.957 RESID 421 (E): CA 54.168 54.168 55.718 -1.550 RESID 421 (E): CB 33.451 33.451 30.518 2.933 RESID 422 (C): N 119.445 119.445 119.532 -0.087 RESID 422 (C): HA 4.508 4.508 4.402 0.106 RESID 422 (C): C 174.637 174.637 173.529 1.108 RESID 422 (C): CA 57.084 57.084 58.991 -1.907 RESID 422 (C): CB 39.228 39.228 26.260 12.968 RESID 423 (G): N 114.615 114.615 111.437 3.178 RESID 423 (G): C 171.797 171.797 173.303 -1.506 RESID 423 (G): CA 45.074 45.074 44.273 0.801 RESID 424 (V): N 115.240 115.240 117.967 -2.727 RESID 424 (V): HA 4.009 4.009 3.987 0.022 RESID 424 (V): C 175.829 175.829 175.693 0.136 RESID 424 (V): CA 64.257 64.257 63.833 0.424 RESID 424 (V): CB 32.480 32.480 32.269 0.211 RESID 425 (E): N 116.289 116.289 117.864 -1.575 RESID 425 (E): HA 4.572 4.572 4.477 0.095 RESID 425 (E): C 175.264 175.264 175.084 0.180 RESID 425 (E): CA 54.168 54.168 54.199 -0.031 RESID 425 (E): CB 33.775 33.775 32.382 1.393 RESID 426 (N): N 121.630 121.630 121.139 0.491 RESID 426 (N): HA 5.661 5.661 4.930 0.731 RESID 426 (N): C 176.165 176.165 174.733 1.432 RESID 426 (N): CA 53.593 53.593 53.983 -0.390 RESID 426 (N): CB 38.542 38.542 38.225 0.317 RESID 427 (E): N 123.287 123.287 122.096 1.191 RESID 427 (E): HA 4.748 4.748 4.818 -0.070 RESID 427 (E): C 175.706 175.706 174.374 1.332 RESID 427 (E): CA 55.642 55.642 54.676 0.966 RESID 427 (E): CB 34.673 34.673 33.611 1.062 RESID 428 (I): N 125.867 125.867 124.363 1.504 RESID 428 (I): HA 4.165 4.165 4.053 0.112 RESID 428 (I): C 174.698 174.698 175.842 -1.144 RESID 428 (I): CA 62.584 62.584 61.837 0.747 RESID 428 (I): CB 38.650 38.650 37.923 0.727 RESID 429 (V): N 128.256 128.256 127.640 0.616 RESID 429 (V): HA 3.943 3.943 4.066 -0.123 RESID 429 (V): C 176.134 176.134 176.456 -0.322 RESID 429 (V): CA 64.484 64.484 63.309 1.175 RESID 429 (V): CB 33.160 33.160 32.488 0.672 RESID 430 (S): N 110.016 110.016 112.500 -2.484 RESID 430 (S): HA 4.593 4.593 4.588 0.005 RESID 430 (S): C 172.194 172.194 171.857 0.337 RESID 430 (S): CA 57.728 57.728 58.235 -0.507 RESID 430 (S): CB 65.150 65.150 65.230 -0.080 RESID 431 (V): N 120.091 120.091 123.722 -3.631 RESID 431 (V): HA 4.584 4.584 5.314 -0.730 RESID 431 (V): C 174.065 174.065 174.585 -0.520 RESID 431 (V): CA 62.260 62.260 61.034 1.226 RESID 431 (V): CB 35.425 35.425 34.329 1.096 RESID 432 (L): N 129.080 129.080 127.467 1.613 RESID 432 (L): HA 4.713 4.713 4.846 -0.133 RESID 432 (L): C 174.943 174.943 174.985 -0.042 RESID 432 (L): CA 53.973 53.973 53.728 0.245 RESID 432 (L): CB 46.447 46.447 46.847 -0.400 RESID 433 (E): N 127.939 127.939 128.363 -0.424 RESID 433 (E): HA 4.295 4.295 4.464 -0.169 RESID 433 (E): C 175.172 175.172 175.673 -0.501 RESID 433 (E): CA 55.187 55.187 56.031 -0.843 RESID 433 (E): CB 29.729 29.729 29.305 0.424 RESID 434 (A): N 131.855 131.855 129.631 2.224 RESID 434 (A): HA 4.324 4.324 4.551 -0.227 RESID 434 (A): C 177.646 177.646 176.199 1.447 RESID 434 (A): CA 53.214 53.214 52.355 0.859 RESID 434 (A): CB 19.383 19.383 20.322 -0.939 RESID 435 (Q): N 116.818 116.818 118.466 -1.648 RESID 435 (Q): HA 4.295 4.295 4.580 -0.285 RESID 435 (Q): C 175.019 175.019 174.558 0.461 RESID 435 (Q): CA 55.463 55.463 54.257 1.206 RESID 435 (Q): CB 30.537 30.537 31.866 -1.329 RESID 436 (K): N 118.595 118.595 120.382 -1.787 RESID 436 (K): HA 3.819 3.819 4.179 -0.360 RESID 436 (K): C 176.882 176.882 175.681 1.201 RESID 436 (K): CA 57.820 57.820 56.591 1.229 RESID 436 (K): CB 31.185 31.185 29.761 1.424 RESID 437 (C): N 114.157 114.157 115.904 -1.747 RESID 437 (C): HA 4.001 4.001 4.243 -0.242 RESID 437 (C): C 171.491 171.491 174.554 -3.063 RESID 437 (C): CA 57.722 57.722 59.580 -1.858 RESID 437 (C): CB 42.191 42.191 25.131 17.060 RESID 438 (E): N 119.683 119.683 119.467 0.216 RESID 438 (E): HA 4.861 4.861 5.052 -0.191 RESID 438 (E): C 174.943 174.943 175.560 -0.617 RESID 438 (E): CA 55.463 55.463 54.590 0.873 RESID 438 (E): CB 32.156 32.156 32.209 -0.053 RESID 439 (Y): N 123.930 123.930 125.520 -1.590 RESID 439 (Y): HA 4.941 4.941 4.772 0.169 RESID 439 (Y): C 174.805 174.805 175.675 -0.870 RESID 439 (Y): CA 57.917 57.917 57.633 0.284 RESID 439 (Y): CB 40.249 40.249 39.295 0.954 RESID 440 (L): N 124.756 124.756 125.476 -0.720 RESID 440 (L): HA 5.116 5.116 4.462 0.654 RESID 440 (L): C 176.623 176.623 176.525 0.098 RESID 440 (L): CA 54.163 54.163 54.981 -0.819 RESID 440 (L): CB 42.191 42.191 41.312 0.879 RESID 441 (I): N 127.740 127.740 126.319 1.421 RESID 441 (I): HA 4.883 4.883 4.499 0.384 RESID 441 (I): C 173.828 173.828 174.704 -0.876 RESID 441 (I): CA 60.537 60.537 60.813 -0.276 RESID 441 (I): CB 40.799 40.799 39.087 1.712 RESID 442 (K): N 128.166 128.166 129.683 -1.517 RESID 442 (K): HA 5.131 5.131 4.966 0.165 RESID 442 (K): C 175.874 175.874 174.523 1.351 RESID 442 (K): CA 55.301 55.301 54.955 0.346 RESID 442 (K): CB 33.383 33.383 34.127 -0.744 RESID 443 (M): N 123.613 123.613 124.522 -0.909 RESID 443 (M): HA 5.476 5.476 5.325 0.151 RESID 443 (M): C 175.233 175.233 174.147 1.086 RESID 443 (M): CA 54.804 54.804 54.362 0.442 RESID 443 (M): CB 39.200 39.200 38.588 0.612 RESID 444 (K): N 119.622 119.622 117.299 2.323 RESID 444 (K): HA 5.511 5.511 4.739 0.772 RESID 444 (K): C 176.424 176.424 173.909 2.515 RESID 444 (K): CA 54.168 54.168 55.851 -1.683 RESID 444 (K): CB 37.015 37.015 35.808 1.207 RESID 445 (S): N 109.744 109.744 114.527 -4.783 RESID 445 (S): HA 4.961 4.961 5.187 -0.226 RESID 445 (S): CA 56.110 56.110 55.785 0.325 RESID 445 (S): CB 66.445 66.445 65.661 0.784 RESID 446 (P): HA 5.080 5.080 4.497 0.583 RESID 446 (P): CA 64.664 64.664 64.965 -0.301 RESID 446 (P): CB 31.832 31.832 31.899 -0.067 RESID 447 (A): N 120.167 120.167 119.614 0.553 RESID 447 (A): HA 4.285 4.285 4.247 0.038 RESID 447 (A): C 177.646 177.646 178.088 -0.442 RESID 447 (A): CA 52.873 52.873 53.972 -1.099 RESID 447 (A): CB 19.879 19.879 18.028 1.851 RESID 448 (A): N 116.723 116.723 116.696 0.027 RESID 448 (A): HA 3.944 3.944 4.381 -0.437 RESID 448 (A): C 176.714 176.714 178.140 -1.426 RESID 448 (A): CA 58.052 58.052 52.396 5.656 RESID 448 (A): CB 18.908 18.908 19.239 -0.331 RESID 449 (C): N 117.982 117.982 117.974 0.008 RESID 449 (C): HA 4.752 4.752 4.470 0.282 RESID 449 (C): C 173.782 173.782 175.783 -2.001 RESID 449 (C): CA 55.786 55.786 60.125 -4.339 RESID 449 (C): CB 42.838 42.838 27.137 15.701 N HA C CA CB H RESID 360 (I): ----- 0.573 ----- 0.261 -0.415 ----- RESID 362 (G): 2.060 ----- 1.616 1.362 ----- ----- RESID 363 (M): 5.760 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -1.564 ----- ----- ----- RESID 365 (T): 6.533 -0.030 -0.834 1.349 -0.393 ----- RESID 366 (K): 0.686 0.344 0.798 -0.580 1.526 ----- RESID 367 (R): -1.827 -0.091 0.599 2.409 0.709 ----- RESID 368 (E): 5.607 0.478 0.045 0.849 0.312 ----- RESID 369 (I): 2.561 0.313 0.947 1.896 3.446 ----- RESID 370 (G): 0.113 ----- 0.080 1.797 ----- ----- RESID 371 (G): 0.033 ----- -0.729 -0.042 ----- ----- RESID 372 (Y): 0.125 0.011 0.025 1.734 3.481 ----- RESID 373 (T): -1.962 -0.157 1.103 0.715 -0.253 ----- RESID 374 (Y): 1.684 -0.369 -0.697 0.729 1.051 ----- RESID 375 (K): -3.275 0.112 0.209 0.092 0.702 ----- RESID 376 (V): -1.240 -0.012 -1.102 0.171 3.250 ----- RESID 377 (V): -2.007 0.819 2.780 -3.286 0.682 ----- RESID 378 (F): 13.141 -0.125 ----- -1.200 0.480 ----- RESID 379 (Y): -6.203 -1.085 -3.127 0.870 -3.253 ----- RESID 380 (E): -2.793 0.679 -1.126 0.791 1.228 ----- RESID 381 (N): 8.419 1.174 -0.458 -0.278 2.621 ----- RESID 382 (V): -2.146 -0.097 -0.069 0.002 0.870 ----- RESID 383 (F): 0.093 0.319 0.372 1.699 2.097 ----- RESID 384 (Q): 3.915 -0.640 -1.355 0.937 3.668 ----- RESID 385 (D): -1.060 0.083 0.908 0.911 -0.698 ----- RESID 386 (S): 4.608 0.144 -0.423 0.812 -0.952 ----- RESID 387 (I): 0.493 -0.053 0.730 0.081 -0.153 ----- RESID 388 (L): 1.069 -0.860 -0.053 0.519 0.621 ----- RESID 389 (L): 0.510 -0.032 -2.271 -2.261 -0.562 ----- RESID 390 (G): 27.745 ----- -0.692 1.071 ----- ----- RESID 391 (N): 3.243 0.465 2.789 0.063 -1.154 ----- RESID 392 (F): 1.117 -0.966 ----- 1.645 -0.153 ----- RESID 393 (A): -0.570 -0.092 -0.439 0.817 0.727 ----- RESID 394 (S): -4.841 -0.406 -0.992 1.553 -1.066 ----- RESID 395 (Q): 1.227 -0.530 ----- 0.436 -0.152 ----- RESID 396 (E): 3.409 -0.156 ----- 1.551 1.305 ----- RESID 397 (G): 4.605 ----- -0.489 0.885 ----- ----- RESID 398 (N): 4.019 0.109 -2.489 0.339 -0.891 ----- RESID 399 (V): -3.190 0.698 1.211 0.159 0.747 ----- RESID 400 (L): 0.875 0.242 -0.218 2.840 2.813 ----- RESID 401 (K): -1.928 0.242 0.163 2.890 -1.034 ----- RESID 402 (Y): -2.318 -0.504 0.072 -0.306 -0.859 ----- RESID 403 (E): -1.518 0.144 -0.731 1.020 1.543 ----- RESID 404 (N): 0.142 -0.078 0.745 0.653 0.441 ----- RESID 405 (G): -2.502 ----- -0.799 -0.706 ----- ----- RESID 406 (Q): -2.863 -0.006 1.828 2.612 0.315 ----- RESID 407 (S): 0.938 0.077 0.159 0.872 -0.027 ----- RESID 408 (C): -0.204 0.424 2.459 -3.798 17.712 ----- RESID 409 (A): -7.033 0.309 ----- -1.557 43.510 ----- RESID 410 (N): -5.356 0.016 -1.756 -1.222 -0.721 ----- RESID 411 (G): -1.114 ----- ----- 2.399 ----- ----- RESID 412 (P): ----- 0.349 0.194 -0.794 0.803 ----- RESID 413 (H): 0.664 -0.480 2.263 3.923 -2.384 ----- RESID 414 (R): 0.946 0.576 -1.574 0.145 2.027 ----- RESID 415 (S): -7.125 -0.468 0.827 1.167 -1.061 ----- RESID 416 (A): -2.293 0.370 ----- -0.700 -1.022 ----- RESID 417 (I): 0.935 -0.759 ----- 1.932 -3.983 ----- RESID 418 (V): 1.230 0.234 0.529 1.219 -0.708 ----- RESID 419 (T): -1.545 0.439 0.948 0.263 0.399 ----- RESID 420 (V): -0.728 -0.133 -1.042 1.077 -0.124 ----- RESID 421 (E): 1.561 0.350 -0.957 -1.550 2.933 ----- RESID 422 (C): -0.087 0.106 1.108 -1.907 12.968 ----- RESID 423 (G): 3.178 ----- -1.506 0.801 ----- ----- RESID 424 (V): -2.727 0.022 0.136 0.424 0.211 ----- RESID 425 (E): -1.575 0.095 0.180 -0.031 1.393 ----- RESID 426 (N): 0.491 0.731 1.432 -0.390 0.317 ----- RESID 427 (E): 1.191 -0.070 1.332 0.966 1.062 ----- RESID 428 (I): 1.504 0.112 -1.144 0.747 0.727 ----- RESID 429 (V): 0.616 -0.123 -0.322 1.175 0.672 ----- RESID 430 (S): -2.484 0.005 0.337 -0.507 -0.080 ----- RESID 431 (V): -3.631 -0.730 -0.520 1.226 1.096 ----- RESID 432 (L): 1.613 -0.133 -0.042 0.245 -0.400 ----- RESID 433 (E): -0.424 -0.169 -0.501 -0.843 0.424 ----- RESID 434 (A): 2.224 -0.227 1.447 0.859 -0.939 ----- RESID 435 (Q): -1.648 -0.285 0.461 1.206 -1.329 ----- RESID 436 (K): -1.787 -0.360 1.201 1.229 1.424 ----- RESID 437 (C): -1.747 -0.242 -3.063 -1.858 17.060 ----- RESID 438 (E): 0.216 -0.191 -0.617 0.873 -0.053 ----- RESID 439 (Y): -1.590 0.169 -0.870 0.284 0.954 ----- RESID 440 (L): -0.720 0.654 0.098 -0.819 0.879 ----- RESID 441 (I): 1.421 0.384 -0.876 -0.276 1.712 ----- RESID 442 (K): -1.517 0.165 1.351 0.346 -0.744 ----- RESID 443 (M): -0.909 0.151 1.086 0.442 0.612 ----- RESID 444 (K): 2.323 0.772 2.515 -1.683 1.207 ----- RESID 445 (S): -4.783 -0.226 ----- 0.325 0.784 ----- RESID 446 (P): ----- 0.583 ----- -0.301 -0.067 ----- RESID 447 (A): 0.553 0.038 -0.442 -1.099 1.851 ----- RESID 448 (A): 0.027 -0.437 -1.426 5.656 -0.331 ----- RESID 449 (C): 0.008 0.282 -2.001 -4.339 15.701 ----- DATA CS_STAT_INFO N RMS: 4.357 ppm Count: 85 Average Difference: -0.378 +/- 4.367 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 88 Average Difference: -0.019 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 77 Average Difference: 0.029 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 88 Average Difference: -0.414 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 6.196 ppm Count: 80 Average Difference: -1.704 +/- 5.995 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.495 0.011 RESID 359 (A): CA 51.578 51.578 52.022 -0.444 RESID 359 (A): CB 18.908 18.908 19.766 -0.858 RESID 360 (I): HA 4.756 4.756 4.269 0.487 RESID 360 (I): CA 60.965 60.965 60.460 0.505 RESID 360 (I): CB 38.954 38.954 40.725 -1.771 RESID 362 (G): N 113.827 113.827 113.250 0.577 RESID 362 (G): C 174.372 174.372 173.869 0.503 RESID 362 (G): CA 45.751 45.751 44.930 0.821 RESID 363 (M): N 121.177 121.177 120.907 0.270 RESID 364 (E): C 175.822 175.822 176.276 -0.454 RESID 365 (T): N 121.793 121.793 117.056 4.737 RESID 365 (T): HA 4.575 4.575 4.765 -0.190 RESID 365 (T): C 172.171 172.171 172.904 -0.733 RESID 365 (T): CA 62.890 62.890 61.772 1.118 RESID 365 (T): CB 70.786 70.786 70.593 0.193 RESID 366 (K): N 125.333 125.333 124.326 1.007 RESID 366 (K): HA 5.860 5.860 5.635 0.225 RESID 366 (K): C 176.078 176.078 175.407 0.671 RESID 366 (K): CA 54.618 54.618 54.715 -0.097 RESID 366 (K): CB 37.335 37.335 36.316 1.019 RESID 367 (R): N 121.286 121.286 121.592 -0.306 RESID 367 (R): HA 4.470 4.470 4.537 -0.067 RESID 367 (R): C 174.065 174.065 173.798 0.267 RESID 367 (R): CA 57.464 57.464 56.089 1.375 RESID 367 (R): CB 35.582 35.582 34.977 0.605 RESID 368 (E): N 129.225 129.225 124.267 4.958 RESID 368 (E): HA 5.389 5.389 5.097 0.292 RESID 368 (E): C 175.754 175.754 175.610 0.144 RESID 368 (E): CA 55.946 55.946 55.831 0.115 RESID 368 (E): CB 29.944 29.944 30.065 -0.121 RESID 369 (I): N 128.084 128.084 124.660 3.424 RESID 369 (I): HA 4.444 4.444 4.303 0.141 RESID 369 (I): C 177.085 177.085 176.454 0.631 RESID 369 (I): CA 61.613 61.613 60.141 1.472 RESID 369 (I): CB 42.191 42.191 40.306 1.885 RESID 370 (G): N 116.805 116.805 115.239 1.566 RESID 370 (G): C 175.037 175.037 174.842 0.195 RESID 370 (G): CA 47.351 47.351 45.209 2.142 RESID 371 (G): N 105.788 105.788 105.136 0.652 RESID 371 (G): C 173.492 173.492 173.706 -0.214 RESID 371 (G): CA 44.752 44.752 44.758 -0.006 RESID 372 (Y): N 118.749 118.749 116.135 2.614 RESID 372 (Y): HA 4.893 4.893 4.827 0.066 RESID 372 (Y): C 174.592 174.592 173.612 0.980 RESID 372 (Y): CA 56.434 56.434 54.499 1.935 RESID 372 (Y): CB 42.516 42.516 39.537 2.979 RESID 373 (T): N 118.170 118.170 117.664 0.506 RESID 373 (T): HA 4.563 4.563 4.660 -0.097 RESID 373 (T): C 175.141 175.141 173.917 1.224 RESID 373 (T): CA 63.555 63.555 62.717 0.839 RESID 373 (T): CB 68.637 68.637 68.778 -0.141 RESID 374 (Y): N 130.644 130.644 128.525 2.119 RESID 374 (Y): HA 5.183 5.183 5.320 -0.137 RESID 374 (Y): C 174.317 174.317 175.118 -0.801 RESID 374 (Y): CA 58.376 58.376 57.828 0.548 RESID 374 (Y): CB 40.563 40.563 39.867 0.696 RESID 375 (K): N 121.820 121.820 124.416 -2.596 RESID 375 (K): HA 5.198 5.198 5.030 0.168 RESID 375 (K): C 174.897 174.897 174.967 -0.070 RESID 375 (K): CA 54.815 54.815 54.851 -0.036 RESID 375 (K): CB 36.822 36.822 35.962 0.860 RESID 376 (V): N 126.333 126.333 128.328 -1.995 RESID 376 (V): HA 4.186 4.186 4.164 0.022 RESID 376 (V): C 174.698 174.698 175.173 -0.475 RESID 376 (V): CA 61.903 61.903 61.597 0.306 RESID 376 (V): CB 34.422 34.422 32.442 1.980 RESID 377 (V): N 127.415 127.415 128.140 -0.725 RESID 377 (V): HA 4.886 4.886 4.235 0.651 RESID 377 (V): C 179.952 179.952 176.083 3.869 RESID 377 (V): CA 61.031 61.031 63.151 -2.120 RESID 377 (V): CB 32.480 32.480 32.446 0.034 RESID 378 (F): N 131.660 131.660 115.412 16.248 RESID 378 (F): HA 3.900 3.900 4.179 -0.279 RESID 378 (F): CA 60.318 60.318 59.331 0.987 RESID 378 (F): CB 37.821 37.821 37.404 0.417 RESID 379 (Y): N 111.498 111.498 117.453 -5.955 RESID 379 (Y): HA 2.952 2.952 2.939 0.013 RESID 379 (Y): C 173.354 173.354 175.447 -2.093 RESID 379 (Y): CA 60.642 60.642 61.490 -0.848 RESID 379 (Y): CB 35.393 35.393 36.609 -1.216 RESID 380 (E): N 115.360 115.360 118.837 -3.477 RESID 380 (E): HA 5.070 5.070 4.256 0.814 RESID 380 (E): C 174.225 174.225 176.326 -2.101 RESID 380 (E): CA 58.376 58.376 58.146 0.230 RESID 380 (E): CB 32.156 32.156 30.857 1.299 RESID 381 (N): N 120.245 120.245 110.756 9.489 RESID 381 (N): HA 5.729 5.729 5.102 0.627 RESID 381 (N): C 172.133 172.133 172.701 -0.568 RESID 381 (N): CA 52.225 52.225 52.217 0.008 RESID 381 (N): CB 42.105 42.105 41.439 0.666 RESID 382 (V): N 115.683 115.683 117.767 -2.084 RESID 382 (V): HA 4.890 4.890 4.788 0.102 RESID 382 (V): C 174.072 174.072 174.090 -0.018 RESID 382 (V): CA 60.386 60.386 60.200 0.186 RESID 382 (V): CB 35.425 35.425 34.427 0.998 RESID 383 (F): N 124.373 124.373 123.524 0.849 RESID 383 (F): HA 5.316 5.316 5.099 0.217 RESID 383 (F): C 174.592 174.592 174.138 0.454 RESID 383 (F): CA 57.388 57.388 55.831 1.557 RESID 383 (F): CB 45.087 45.087 43.540 1.547 RESID 384 (Q): N 121.774 121.774 117.732 4.042 RESID 384 (Q): HA 4.023 4.023 4.651 -0.628 RESID 384 (Q): C 174.408 174.408 175.712 -1.304 RESID 384 (Q): CA 54.694 54.694 53.718 0.976 RESID 384 (Q): CB 32.986 32.986 29.580 3.406 RESID 385 (D): N 127.342 127.342 128.320 -0.978 RESID 385 (D): HA 4.178 4.178 4.087 0.091 RESID 385 (D): C 176.394 176.394 175.742 0.652 RESID 385 (D): CA 58.135 58.135 57.335 0.800 RESID 385 (D): CB 39.226 39.226 40.026 -0.800 RESID 386 (S): N 118.793 118.793 112.930 5.863 RESID 386 (S): HA 4.606 4.606 4.485 0.121 RESID 386 (S): C 173.935 173.935 174.364 -0.429 RESID 386 (S): CA 58.700 58.700 58.138 0.562 RESID 386 (S): CB 63.999 63.999 65.750 -1.751 RESID 387 (I): N 125.125 125.125 124.843 0.282 RESID 387 (I): HA 4.063 4.063 4.178 -0.115 RESID 387 (I): C 175.248 175.248 174.333 0.915 RESID 387 (I): CA 61.372 61.372 61.013 0.359 RESID 387 (I): CB 38.327 38.327 39.226 -0.899 RESID 388 (L): N 130.240 130.240 128.648 1.592 RESID 388 (L): HA 3.715 3.715 4.596 -0.881 RESID 388 (L): C 176.058 176.058 176.125 -0.067 RESID 388 (L): CA 55.567 55.567 54.939 0.628 RESID 388 (L): CB 43.271 43.271 42.666 0.605 RESID 389 (L): N 128.636 128.636 127.905 0.731 RESID 389 (L): HA 4.123 4.123 4.250 -0.127 RESID 389 (L): C 175.126 175.126 177.379 -2.253 RESID 389 (L): CA 55.222 55.222 57.352 -2.130 RESID 389 (L): CB 41.444 41.444 42.123 -0.679 RESID 390 (G): N 129.225 129.225 101.654 27.571 RESID 390 (G): C 171.140 171.140 171.688 -0.548 RESID 390 (G): CA 45.751 45.751 44.881 0.870 RESID 391 (N): N 119.735 119.735 117.489 2.246 RESID 391 (N): HA 5.819 5.819 5.245 0.574 RESID 391 (N): C 176.882 176.882 174.294 2.588 RESID 391 (N): CA 52.209 52.209 52.247 -0.038 RESID 391 (N): CB 41.951 41.951 42.445 -0.494 RESID 392 (F): N 124.120 124.120 123.691 0.429 RESID 392 (F): HA 3.166 3.166 4.087 -0.921 RESID 392 (F): CA 61.613 61.613 59.651 1.962 RESID 392 (F): CB 38.630 38.630 38.863 -0.233 RESID 393 (A): N 129.822 129.822 130.379 -0.557 RESID 393 (A): HA 4.312 4.312 4.364 -0.052 RESID 393 (A): C 175.936 175.936 175.892 0.044 RESID 393 (A): CA 52.993 52.993 52.236 0.757 RESID 393 (A): CB 21.700 21.700 20.809 0.891 RESID 394 (S): N 108.258 108.258 110.530 -2.272 RESID 394 (S): HA 4.256 4.256 4.341 -0.085 RESID 394 (S): C 170.972 170.972 171.626 -0.654 RESID 394 (S): CA 58.531 58.531 57.065 1.466 RESID 394 (S): CB 64.801 64.801 64.170 0.631 RESID 395 (Q): N 121.032 121.032 119.574 1.458 RESID 395 (Q): HA 4.644 4.644 4.947 -0.303 RESID 395 (Q): CA 55.139 55.139 54.930 0.209 RESID 395 (Q): CB 31.832 31.832 32.457 -0.625 RESID 396 (E): N 127.885 127.885 124.324 3.561 RESID 396 (E): HA 4.422 4.422 4.615 -0.193 RESID 396 (E): CA 57.405 57.405 55.315 2.090 RESID 396 (E): CB 32.480 32.480 30.287 2.193 RESID 397 (G): N 121.260 121.260 117.387 3.873 RESID 397 (G): C 174.332 174.332 174.603 -0.271 RESID 397 (G): CA 48.017 48.017 46.919 1.097 RESID 398 (N): N 127.206 127.206 123.768 3.438 RESID 398 (N): HA 4.915 4.915 4.839 0.076 RESID 398 (N): C 172.835 172.835 174.986 -2.151 RESID 398 (N): CA 53.176 53.176 53.161 0.015 RESID 398 (N): CB 38.306 38.306 39.895 -1.589 RESID 399 (V): N 118.765 118.765 122.555 -3.790 RESID 399 (V): HA 4.924 4.924 4.541 0.383 RESID 399 (V): C 175.691 175.691 174.712 0.979 RESID 399 (V): CA 62.260 62.260 62.352 -0.092 RESID 399 (V): CB 33.383 33.383 32.319 1.063 RESID 400 (L): N 129.723 129.723 129.744 -0.021 RESID 400 (L): HA 5.022 5.022 4.604 0.418 RESID 400 (L): C 174.866 174.866 175.317 -0.451 RESID 400 (L): CA 55.301 55.301 54.236 1.065 RESID 400 (L): CB 45.099 45.099 43.339 1.760 RESID 401 (K): N 122.753 122.753 122.825 -0.072 RESID 401 (K): HA 4.929 4.929 4.895 0.034 RESID 401 (K): C 174.790 174.790 174.615 0.175 RESID 401 (K): CA 56.670 56.670 53.931 2.739 RESID 401 (K): CB 33.451 33.451 35.232 -1.781 RESID 402 (Y): N 124.527 124.527 124.920 -0.393 RESID 402 (Y): HA 4.852 4.852 5.382 -0.530 RESID 402 (Y): C 175.264 175.264 175.016 0.248 RESID 402 (Y): CA 56.439 56.439 56.151 0.288 RESID 402 (Y): CB 38.954 38.954 41.031 -2.077 RESID 403 (E): N 120.462 120.462 120.309 0.153 RESID 403 (E): HA 4.969 4.969 4.932 0.037 RESID 403 (E): C 175.981 175.981 176.463 -0.482 RESID 403 (E): CA 54.957 54.957 53.618 1.339 RESID 403 (E): CB 35.114 35.114 33.557 1.557 RESID 404 (N): N 116.295 116.295 116.764 -0.469 RESID 404 (N): HA 4.048 4.048 4.201 -0.153 RESID 404 (N): C 175.416 175.416 174.592 0.824 RESID 404 (N): CA 55.073 55.073 53.907 1.166 RESID 404 (N): CB 36.965 36.965 37.208 -0.243 RESID 405 (G): N 104.077 104.077 107.392 -3.315 RESID 405 (G): C 172.713 172.713 173.893 -1.180 RESID 405 (G): CA 44.107 44.107 44.880 -0.773 RESID 406 (Q): N 117.883 117.883 119.678 -1.795 RESID 406 (Q): HA 4.373 4.373 4.336 0.037 RESID 406 (Q): C 178.227 178.227 176.359 1.868 RESID 406 (Q): CA 57.489 57.489 55.621 1.868 RESID 406 (Q): CB 29.890 29.890 29.419 0.471 RESID 407 (S): N 121.774 121.774 118.871 2.903 RESID 407 (S): HA 4.307 4.307 3.720 0.587 RESID 407 (S): C 174.775 174.775 174.542 0.233 RESID 407 (S): CA 60.965 60.965 59.867 1.098 RESID 407 (S): CB 63.555 63.555 63.322 0.233 RESID 408 (C): N 122.264 122.264 123.235 -0.971 RESID 408 (C): HA 4.852 4.852 4.411 0.441 RESID 408 (C): C 178.776 178.776 174.272 4.504 RESID 408 (C): CA 55.139 55.139 57.963 -2.824 RESID 408 (C): CB 44.133 44.133 25.910 18.223 RESID 409 (A): N 115.865 115.865 123.853 -7.988 RESID 409 (A): HA 4.225 4.225 4.026 0.199 RESID 409 (A): CA 52.869 52.869 52.399 0.470 RESID 409 (A): CB 60.310 60.310 17.639 42.671 RESID 410 (N): N 115.351 115.351 118.464 -3.113 RESID 410 (N): HA 4.683 4.683 4.478 0.205 RESID 410 (N): C 174.668 174.668 175.128 -0.460 RESID 410 (N): CA 53.516 53.516 54.747 -1.231 RESID 410 (N): CB 38.955 38.955 37.843 1.113 RESID 411 (G): N 107.817 107.817 109.645 -1.828 RESID 411 (G): CA 45.750 45.750 44.724 1.026 RESID 412 (P): HA 4.530 4.530 4.671 -0.141 RESID 412 (P): C 176.562 176.562 175.888 0.674 RESID 412 (P): CA 63.546 63.546 62.836 0.711 RESID 412 (P): CB 32.803 32.803 32.520 0.283 RESID 413 (H): N 114.518 114.518 115.991 -1.473 RESID 413 (H): HA 4.373 4.373 5.018 -0.645 RESID 413 (H): C 175.997 175.997 175.384 0.613 RESID 413 (H): CA 57.398 57.398 55.102 2.296 RESID 413 (H): CB 30.687 30.687 32.467 -1.780 RESID 414 (R): N 122.589 122.589 120.404 2.185 RESID 414 (R): HA 5.053 5.053 4.646 0.407 RESID 414 (R): C 173.981 173.981 175.958 -1.977 RESID 414 (R): CA 56.751 56.751 57.550 -0.799 RESID 414 (R): CB 33.451 33.451 31.889 1.562 RESID 415 (S): N 111.423 111.423 114.238 -2.815 RESID 415 (S): HA 5.067 5.067 4.921 0.146 RESID 415 (S): C 173.522 173.522 172.430 1.092 RESID 415 (S): CA 58.052 58.052 57.505 0.547 RESID 415 (S): CB 66.445 66.445 67.490 -1.045 RESID 416 (A): N 118.915 118.915 122.843 -3.928 RESID 416 (A): HA 5.700 5.700 5.390 0.310 RESID 416 (A): CA 50.931 50.931 50.998 -0.067 RESID 416 (A): CB 21.821 21.821 23.019 -1.198 RESID 417 (I): N 124.237 124.237 124.173 0.064 RESID 417 (I): HA 4.358 4.358 4.900 -0.542 RESID 417 (I): CA 60.965 60.965 59.240 1.725 RESID 417 (I): CB 38.954 38.954 41.483 -2.529 RESID 418 (V): N 131.353 131.353 131.752 -0.399 RESID 418 (V): HA 5.224 5.224 4.407 0.817 RESID 418 (V): C 175.050 175.050 174.860 0.190 RESID 418 (V): CA 60.965 60.965 61.780 -0.815 RESID 418 (V): CB 33.775 33.775 32.376 1.399 RESID 419 (T): N 124.310 124.310 125.100 -0.790 RESID 419 (T): HA 4.999 4.999 4.675 0.324 RESID 419 (T): C 173.889 173.889 173.380 0.509 RESID 419 (T): CA 62.260 62.260 62.017 0.243 RESID 419 (T): CB 70.005 70.005 69.695 0.310 RESID 420 (V): N 126.219 126.219 127.630 -1.411 RESID 420 (V): HA 4.608 4.608 4.649 -0.041 RESID 420 (V): C 174.836 174.836 176.187 -1.351 RESID 420 (V): CA 61.289 61.289 60.785 0.504 RESID 420 (V): CB 33.127 33.127 33.315 -0.188 RESID 421 (E): N 125.264 125.264 125.314 -0.050 RESID 421 (E): HA 4.787 4.787 4.447 0.340 RESID 421 (E): C 175.157 175.157 175.945 -0.788 RESID 421 (E): CA 54.168 54.168 55.201 -1.033 RESID 421 (E): CB 33.451 33.451 29.818 3.633 RESID 422 (C): N 119.445 119.445 118.973 0.472 RESID 422 (C): HA 4.508 4.508 4.374 0.134 RESID 422 (C): C 174.637 174.637 173.690 0.947 RESID 422 (C): CA 57.084 57.084 59.603 -2.519 RESID 422 (C): CB 39.228 39.228 26.864 12.364 RESID 423 (G): N 114.615 114.615 109.992 4.623 RESID 423 (G): C 171.797 171.797 173.323 -1.526 RESID 423 (G): CA 45.074 45.074 44.812 0.262 RESID 424 (V): N 115.240 115.240 118.517 -3.277 RESID 424 (V): HA 4.009 4.009 4.007 0.002 RESID 424 (V): C 175.829 175.829 175.555 0.274 RESID 424 (V): CA 64.257 64.257 64.198 0.059 RESID 424 (V): CB 32.480 32.480 32.302 0.178 RESID 425 (E): N 116.289 116.289 118.136 -1.847 RESID 425 (E): HA 4.572 4.572 4.477 0.095 RESID 425 (E): C 175.264 175.264 174.772 0.492 RESID 425 (E): CA 54.168 54.168 54.674 -0.506 RESID 425 (E): CB 33.775 33.775 33.004 0.771 RESID 426 (N): N 121.630 121.630 120.357 1.273 RESID 426 (N): HA 5.661 5.661 5.373 0.288 RESID 426 (N): C 176.165 176.165 175.162 1.003 RESID 426 (N): CA 53.593 53.593 52.626 0.967 RESID 426 (N): CB 38.542 38.542 38.969 -0.427 RESID 427 (E): N 123.287 123.287 121.344 1.943 RESID 427 (E): HA 4.748 4.748 4.771 -0.023 RESID 427 (E): C 175.706 175.706 174.561 1.145 RESID 427 (E): CA 55.642 55.642 54.633 1.009 RESID 427 (E): CB 34.673 34.673 33.926 0.747 RESID 428 (I): N 125.867 125.867 122.799 3.068 RESID 428 (I): HA 4.165 4.165 4.283 -0.118 RESID 428 (I): C 174.698 174.698 176.728 -2.030 RESID 428 (I): CA 62.584 62.584 61.686 0.898 RESID 428 (I): CB 38.650 38.650 37.382 1.268 RESID 429 (V): N 128.256 128.256 129.902 -1.646 RESID 429 (V): HA 3.943 3.943 3.928 0.015 RESID 429 (V): C 176.134 176.134 176.535 -0.401 RESID 429 (V): CA 64.484 64.484 64.710 -0.226 RESID 429 (V): CB 33.160 33.160 32.681 0.479 RESID 430 (S): N 110.016 110.016 111.653 -1.637 RESID 430 (S): HA 4.593 4.593 4.619 -0.026 RESID 430 (S): C 172.194 172.194 171.928 0.266 RESID 430 (S): CA 57.728 57.728 58.108 -0.380 RESID 430 (S): CB 65.150 65.150 65.233 -0.083 RESID 431 (V): N 120.091 120.091 124.541 -4.450 RESID 431 (V): HA 4.584 4.584 5.364 -0.780 RESID 431 (V): C 174.065 174.065 174.554 -0.489 RESID 431 (V): CA 62.260 62.260 61.037 1.223 RESID 431 (V): CB 35.425 35.425 33.969 1.456 RESID 432 (L): N 129.080 129.080 128.939 0.141 RESID 432 (L): HA 4.713 4.713 4.844 -0.131 RESID 432 (L): C 174.943 174.943 175.229 -0.286 RESID 432 (L): CA 53.973 53.973 53.633 0.340 RESID 432 (L): CB 46.447 46.447 45.937 0.510 RESID 433 (E): N 127.939 127.939 128.038 -0.099 RESID 433 (E): HA 4.295 4.295 4.184 0.111 RESID 433 (E): C 175.172 175.172 175.403 -0.231 RESID 433 (E): CA 55.187 55.187 55.627 -0.440 RESID 433 (E): CB 29.729 29.729 28.715 1.014 RESID 434 (A): N 131.855 131.855 127.398 4.457 RESID 434 (A): HA 4.324 4.324 4.482 -0.158 RESID 434 (A): C 177.646 177.646 177.625 0.021 RESID 434 (A): CA 53.214 53.214 52.765 0.449 RESID 434 (A): CB 19.383 19.383 20.107 -0.724 RESID 435 (Q): N 116.818 116.818 118.288 -1.470 RESID 435 (Q): HA 4.295 4.295 4.466 -0.171 RESID 435 (Q): C 175.019 175.019 174.975 0.044 RESID 435 (Q): CA 55.463 55.463 53.715 1.748 RESID 435 (Q): CB 30.537 30.537 30.138 0.399 RESID 436 (K): N 118.595 118.595 120.835 -2.240 RESID 436 (K): HA 3.819 3.819 4.146 -0.327 RESID 436 (K): C 176.882 176.882 175.912 0.970 RESID 436 (K): CA 57.820 57.820 56.760 1.060 RESID 436 (K): CB 31.185 31.185 30.102 1.083 RESID 437 (C): N 114.157 114.157 117.475 -3.318 RESID 437 (C): HA 4.001 4.001 3.814 0.187 RESID 437 (C): C 171.491 171.491 173.588 -2.097 RESID 437 (C): CA 57.722 57.722 59.671 -1.949 RESID 437 (C): CB 42.191 42.191 25.062 17.129 RESID 438 (E): N 119.683 119.683 119.247 0.436 RESID 438 (E): HA 4.861 4.861 5.013 -0.152 RESID 438 (E): C 174.943 174.943 175.018 -0.075 RESID 438 (E): CA 55.463 55.463 54.635 0.828 RESID 438 (E): CB 32.156 32.156 31.906 0.250 RESID 439 (Y): N 123.930 123.930 124.542 -0.612 RESID 439 (Y): HA 4.941 4.941 4.809 0.132 RESID 439 (Y): C 174.805 174.805 175.875 -1.070 RESID 439 (Y): CA 57.917 57.917 57.289 0.628 RESID 439 (Y): CB 40.249 40.249 39.560 0.688 RESID 440 (L): N 124.756 124.756 125.054 -0.298 RESID 440 (L): HA 5.116 5.116 4.359 0.757 RESID 440 (L): C 176.623 176.623 176.024 0.599 RESID 440 (L): CA 54.163 54.163 55.186 -1.023 RESID 440 (L): CB 42.191 42.191 41.489 0.702 RESID 441 (I): N 127.740 127.740 125.722 2.018 RESID 441 (I): HA 4.883 4.883 4.789 0.094 RESID 441 (I): C 173.828 173.828 175.216 -1.388 RESID 441 (I): CA 60.537 60.537 60.054 0.483 RESID 441 (I): CB 40.799 40.799 39.465 1.334 RESID 442 (K): N 128.166 128.166 127.704 0.462 RESID 442 (K): HA 5.131 5.131 5.477 -0.346 RESID 442 (K): C 175.874 175.874 175.693 0.181 RESID 442 (K): CA 55.301 55.301 54.196 1.105 RESID 442 (K): CB 33.383 33.383 34.759 -1.376 RESID 443 (M): N 123.613 123.613 122.256 1.357 RESID 443 (M): HA 5.476 5.476 5.624 -0.148 RESID 443 (M): C 175.233 175.233 174.238 0.995 RESID 443 (M): CA 54.804 54.804 54.277 0.527 RESID 443 (M): CB 39.200 39.200 38.617 0.584 RESID 444 (K): N 119.622 119.622 117.097 2.525 RESID 444 (K): HA 5.511 5.511 4.799 0.712 RESID 444 (K): C 176.424 176.424 173.850 2.574 RESID 444 (K): CA 54.168 54.168 55.990 -1.822 RESID 444 (K): CB 37.015 37.015 36.060 0.955 RESID 445 (S): N 109.744 109.744 116.171 -6.427 RESID 445 (S): HA 4.961 4.961 5.032 -0.071 RESID 445 (S): CA 56.110 56.110 56.023 0.087 RESID 445 (S): CB 66.445 66.445 65.880 0.565 RESID 446 (P): HA 5.080 5.080 4.428 0.652 RESID 446 (P): CA 64.664 64.664 64.800 -0.136 RESID 446 (P): CB 31.832 31.832 32.165 -0.333 RESID 447 (A): N 120.167 120.167 118.844 1.323 RESID 447 (A): HA 4.285 4.285 4.202 0.083 RESID 447 (A): C 177.646 177.646 178.015 -0.369 RESID 447 (A): CA 52.873 52.873 52.877 -0.004 RESID 447 (A): CB 19.879 19.879 18.043 1.836 RESID 448 (A): N 116.723 116.723 120.307 -3.584 RESID 448 (A): HA 3.944 3.944 4.464 -0.520 RESID 448 (A): C 176.714 176.714 178.313 -1.599 RESID 448 (A): CA 58.052 58.052 52.914 5.138 RESID 448 (A): CB 18.908 18.908 19.027 -0.119 RESID 449 (C): N 117.982 117.982 118.201 -0.219 RESID 449 (C): HA 4.752 4.752 4.405 0.347 RESID 449 (C): C 173.782 173.782 175.401 -1.619 RESID 449 (C): CA 55.786 55.786 58.812 -3.026 RESID 449 (C): CB 42.838 42.838 25.904 16.934 N HA C CA CB H RESID 360 (I): ----- 0.487 ----- 0.505 -1.771 ----- RESID 362 (G): 0.577 ----- 0.503 0.821 ----- ----- RESID 363 (M): 0.270 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.454 ----- ----- ----- RESID 365 (T): 4.737 -0.190 -0.733 1.118 0.193 ----- RESID 366 (K): 1.007 0.225 0.671 -0.097 1.019 ----- RESID 367 (R): -0.306 -0.067 0.267 1.375 0.605 ----- RESID 368 (E): 4.958 0.292 0.144 0.115 -0.121 ----- RESID 369 (I): 3.424 0.141 0.631 1.472 1.885 ----- RESID 370 (G): 1.566 ----- 0.195 2.142 ----- ----- RESID 371 (G): 0.652 ----- -0.214 -0.006 ----- ----- RESID 372 (Y): 2.614 0.066 0.980 1.935 2.979 ----- RESID 373 (T): 0.506 -0.097 1.224 0.839 -0.141 ----- RESID 374 (Y): 2.119 -0.137 -0.801 0.548 0.696 ----- RESID 375 (K): -2.596 0.168 -0.070 -0.036 0.860 ----- RESID 376 (V): -1.995 0.022 -0.475 0.306 1.980 ----- RESID 377 (V): -0.725 0.651 3.869 -2.120 0.034 ----- RESID 378 (F): 16.248 -0.279 ----- 0.987 0.417 ----- RESID 379 (Y): -5.955 0.013 -2.093 -0.848 -1.216 ----- RESID 380 (E): -3.477 0.814 -2.101 0.230 1.299 ----- RESID 381 (N): 9.489 0.627 -0.568 0.008 0.666 ----- RESID 382 (V): -2.084 0.102 -0.018 0.186 0.998 ----- RESID 383 (F): 0.849 0.217 0.454 1.557 1.547 ----- RESID 384 (Q): 4.042 -0.628 -1.304 0.976 3.406 ----- RESID 385 (D): -0.978 0.091 0.652 0.800 -0.800 ----- RESID 386 (S): 5.863 0.121 -0.429 0.562 -1.751 ----- RESID 387 (I): 0.282 -0.115 0.915 0.359 -0.899 ----- RESID 388 (L): 1.592 -0.881 -0.067 0.628 0.605 ----- RESID 389 (L): 0.731 -0.127 -2.253 -2.130 -0.679 ----- RESID 390 (G): 27.571 ----- -0.548 0.870 ----- ----- RESID 391 (N): 2.246 0.574 2.588 -0.038 -0.494 ----- RESID 392 (F): 0.429 -0.921 ----- 1.962 -0.233 ----- RESID 393 (A): -0.557 -0.052 0.044 0.757 0.891 ----- RESID 394 (S): -2.272 -0.085 -0.654 1.466 0.631 ----- RESID 395 (Q): 1.458 -0.303 ----- 0.209 -0.625 ----- RESID 396 (E): 3.561 -0.193 ----- 2.090 2.193 ----- RESID 397 (G): 3.873 ----- -0.271 1.097 ----- ----- RESID 398 (N): 3.438 0.076 -2.151 0.015 -1.589 ----- RESID 399 (V): -3.790 0.383 0.979 -0.092 1.063 ----- RESID 400 (L): -0.021 0.418 -0.451 1.065 1.760 ----- RESID 401 (K): -0.072 0.034 0.175 2.739 -1.781 ----- RESID 402 (Y): -0.393 -0.530 0.248 0.288 -2.077 ----- RESID 403 (E): 0.153 0.037 -0.482 1.339 1.557 ----- RESID 404 (N): -0.469 -0.153 0.824 1.166 -0.243 ----- RESID 405 (G): -3.315 ----- -1.180 -0.773 ----- ----- RESID 406 (Q): -1.795 0.037 1.868 1.868 0.471 ----- RESID 407 (S): 2.903 0.587 0.233 1.098 0.233 ----- RESID 408 (C): -0.971 0.441 4.504 -2.824 18.223 ----- RESID 409 (A): -7.988 0.199 ----- 0.470 42.671 ----- RESID 410 (N): -3.113 0.205 -0.460 -1.231 1.113 ----- RESID 411 (G): -1.828 ----- ----- 1.026 ----- ----- RESID 412 (P): ----- -0.141 0.674 0.711 0.283 ----- RESID 413 (H): -1.473 -0.645 0.613 2.296 -1.780 ----- RESID 414 (R): 2.185 0.407 -1.977 -0.799 1.562 ----- RESID 415 (S): -2.815 0.146 1.092 0.547 -1.045 ----- RESID 416 (A): -3.928 0.310 ----- -0.067 -1.198 ----- RESID 417 (I): 0.064 -0.542 ----- 1.725 -2.529 ----- RESID 418 (V): -0.399 0.817 0.190 -0.815 1.399 ----- RESID 419 (T): -0.790 0.324 0.509 0.243 0.310 ----- RESID 420 (V): -1.411 -0.041 -1.351 0.504 -0.188 ----- RESID 421 (E): -0.050 0.340 -0.788 -1.033 3.633 ----- RESID 422 (C): 0.472 0.134 0.947 -2.519 12.364 ----- RESID 423 (G): 4.623 ----- -1.526 0.262 ----- ----- RESID 424 (V): -3.277 0.002 0.274 0.059 0.178 ----- RESID 425 (E): -1.847 0.095 0.492 -0.506 0.771 ----- RESID 426 (N): 1.273 0.288 1.003 0.967 -0.427 ----- RESID 427 (E): 1.943 -0.023 1.145 1.009 0.747 ----- RESID 428 (I): 3.068 -0.118 -2.030 0.898 1.268 ----- RESID 429 (V): -1.646 0.015 -0.401 -0.226 0.479 ----- RESID 430 (S): -1.637 -0.026 0.266 -0.380 -0.083 ----- RESID 431 (V): -4.450 -0.780 -0.489 1.223 1.456 ----- RESID 432 (L): 0.141 -0.131 -0.286 0.340 0.510 ----- RESID 433 (E): -0.099 0.111 -0.231 -0.440 1.014 ----- RESID 434 (A): 4.457 -0.158 0.021 0.449 -0.724 ----- RESID 435 (Q): -1.470 -0.171 0.044 1.748 0.399 ----- RESID 436 (K): -2.240 -0.327 0.970 1.060 1.083 ----- RESID 437 (C): -3.318 0.187 -2.097 -1.949 17.129 ----- RESID 438 (E): 0.436 -0.152 -0.075 0.828 0.250 ----- RESID 439 (Y): -0.612 0.132 -1.070 0.628 0.688 ----- RESID 440 (L): -0.298 0.757 0.599 -1.023 0.702 ----- RESID 441 (I): 2.018 0.094 -1.388 0.483 1.334 ----- RESID 442 (K): 0.462 -0.346 0.181 1.105 -1.376 ----- RESID 443 (M): 1.357 -0.148 0.995 0.527 0.584 ----- RESID 444 (K): 2.525 0.712 2.574 -1.822 0.955 ----- RESID 445 (S): -6.427 -0.071 ----- 0.087 0.565 ----- RESID 446 (P): ----- 0.652 ----- -0.136 -0.333 ----- RESID 447 (A): 1.323 0.083 -0.369 -0.004 1.836 ----- RESID 448 (A): -3.584 -0.520 -1.599 5.138 -0.119 ----- RESID 449 (C): -0.219 0.347 -1.619 -3.026 16.934 ----- DATA CS_STAT_INFO N RMS: 4.460 ppm Count: 85 Average Difference: -0.551 +/- 4.453 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 88 Average Difference: -0.030 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 77 Average Difference: 0.007 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 88 Average Difference: -0.391 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 6.130 ppm Count: 80 Average Difference: -1.667 +/- 5.936 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.554 -0.048 RESID 359 (A): CA 51.578 51.578 51.156 0.422 RESID 359 (A): CB 18.908 18.908 20.530 -1.622 RESID 360 (I): HA 4.756 4.756 4.238 0.518 RESID 360 (I): CA 60.965 60.965 59.686 1.279 RESID 360 (I): CB 38.954 38.954 40.676 -1.722 RESID 362 (G): N 113.827 113.827 111.278 2.549 RESID 362 (G): C 174.372 174.372 174.168 0.204 RESID 362 (G): CA 45.751 45.751 45.124 0.627 RESID 363 (M): N 121.177 121.177 121.405 -0.228 RESID 364 (E): C 175.822 175.822 176.151 -0.329 RESID 365 (T): N 121.793 121.793 122.844 -1.051 RESID 365 (T): HA 4.575 4.575 4.683 -0.108 RESID 365 (T): C 172.171 172.171 172.554 -0.383 RESID 365 (T): CA 62.890 62.890 61.301 1.589 RESID 365 (T): CB 70.786 70.786 71.251 -0.465 RESID 366 (K): N 125.333 125.333 121.843 3.490 RESID 366 (K): HA 5.860 5.860 5.580 0.280 RESID 366 (K): C 176.078 176.078 175.024 1.054 RESID 366 (K): CA 54.618 54.618 54.577 0.041 RESID 366 (K): CB 37.335 37.335 36.434 0.901 RESID 367 (R): N 121.286 121.286 120.395 0.891 RESID 367 (R): HA 4.470 4.470 4.532 -0.062 RESID 367 (R): C 174.065 174.065 173.625 0.440 RESID 367 (R): CA 57.464 57.464 55.362 2.102 RESID 367 (R): CB 35.582 35.582 34.855 0.727 RESID 368 (E): N 129.225 129.225 125.530 3.695 RESID 368 (E): HA 5.389 5.389 5.028 0.361 RESID 368 (E): C 175.754 175.754 175.675 0.079 RESID 368 (E): CA 55.946 55.946 55.285 0.661 RESID 368 (E): CB 29.944 29.944 30.100 -0.156 RESID 369 (I): N 128.084 128.084 125.375 2.709 RESID 369 (I): HA 4.444 4.444 4.197 0.247 RESID 369 (I): C 177.085 177.085 176.237 0.848 RESID 369 (I): CA 61.613 61.613 59.834 1.779 RESID 369 (I): CB 42.191 42.191 39.415 2.776 RESID 370 (G): N 116.805 116.805 116.264 0.541 RESID 370 (G): C 175.037 175.037 174.947 0.090 RESID 370 (G): CA 47.351 47.351 45.475 1.875 RESID 371 (G): N 105.788 105.788 105.497 0.291 RESID 371 (G): C 173.492 173.492 174.244 -0.752 RESID 371 (G): CA 44.752 44.752 44.722 0.030 RESID 372 (Y): N 118.749 118.749 118.427 0.322 RESID 372 (Y): HA 4.893 4.893 4.896 -0.003 RESID 372 (Y): C 174.592 174.592 174.364 0.228 RESID 372 (Y): CA 56.434 56.434 54.594 1.840 RESID 372 (Y): CB 42.516 42.516 39.269 3.247 RESID 373 (T): N 118.170 118.170 118.784 -0.614 RESID 373 (T): HA 4.563 4.563 4.465 0.098 RESID 373 (T): C 175.141 175.141 173.639 1.502 RESID 373 (T): CA 63.555 63.555 62.690 0.865 RESID 373 (T): CB 68.637 68.637 68.843 -0.206 RESID 374 (Y): N 130.644 130.644 128.537 2.107 RESID 374 (Y): HA 5.183 5.183 5.394 -0.211 RESID 374 (Y): C 174.317 174.317 175.111 -0.794 RESID 374 (Y): CA 58.376 58.376 57.724 0.652 RESID 374 (Y): CB 40.563 40.563 39.612 0.951 RESID 375 (K): N 121.820 121.820 125.045 -3.225 RESID 375 (K): HA 5.198 5.198 5.100 0.098 RESID 375 (K): C 174.897 174.897 174.580 0.317 RESID 375 (K): CA 54.815 54.815 54.928 -0.113 RESID 375 (K): CB 36.822 36.822 35.848 0.974 RESID 376 (V): N 126.333 126.333 127.967 -1.634 RESID 376 (V): HA 4.186 4.186 4.323 -0.137 RESID 376 (V): C 174.698 174.698 175.558 -0.860 RESID 376 (V): CA 61.903 61.903 61.267 0.635 RESID 376 (V): CB 34.422 34.422 32.087 2.336 RESID 377 (V): N 127.415 127.415 129.080 -1.665 RESID 377 (V): HA 4.886 4.886 4.036 0.850 RESID 377 (V): C 179.952 179.952 177.414 2.538 RESID 377 (V): CA 61.031 61.031 63.725 -2.694 RESID 377 (V): CB 32.480 32.480 31.325 1.155 RESID 378 (F): N 131.660 131.660 118.303 13.357 RESID 378 (F): HA 3.900 3.900 4.050 -0.150 RESID 378 (F): CA 60.318 60.318 61.508 -1.190 RESID 378 (F): CB 37.821 37.821 37.181 0.639 RESID 379 (Y): N 111.498 111.498 116.793 -5.295 RESID 379 (Y): HA 2.952 2.952 3.863 -0.911 RESID 379 (Y): C 173.354 173.354 176.241 -2.887 RESID 379 (Y): CA 60.642 60.642 59.545 1.097 RESID 379 (Y): CB 35.393 35.393 38.628 -3.235 RESID 380 (E): N 115.360 115.360 116.878 -1.518 RESID 380 (E): HA 5.070 5.070 4.370 0.700 RESID 380 (E): C 174.225 174.225 175.399 -1.174 RESID 380 (E): CA 58.376 58.376 57.673 0.703 RESID 380 (E): CB 32.156 32.156 31.447 0.709 RESID 381 (N): N 120.245 120.245 111.481 8.764 RESID 381 (N): HA 5.729 5.729 4.821 0.908 RESID 381 (N): C 172.133 172.133 172.614 -0.481 RESID 381 (N): CA 52.225 52.225 52.812 -0.587 RESID 381 (N): CB 42.105 42.105 40.126 1.979 RESID 382 (V): N 115.683 115.683 117.943 -2.260 RESID 382 (V): HA 4.890 4.890 5.263 -0.373 RESID 382 (V): C 174.072 174.072 174.369 -0.297 RESID 382 (V): CA 60.386 60.386 60.254 0.133 RESID 382 (V): CB 35.425 35.425 34.623 0.802 RESID 383 (F): N 124.373 124.373 124.013 0.360 RESID 383 (F): HA 5.316 5.316 5.042 0.274 RESID 383 (F): C 174.592 174.592 174.277 0.315 RESID 383 (F): CA 57.388 57.388 55.925 1.463 RESID 383 (F): CB 45.087 45.087 43.773 1.314 RESID 384 (Q): N 121.774 121.774 117.826 3.948 RESID 384 (Q): HA 4.023 4.023 4.842 -0.819 RESID 384 (Q): C 174.408 174.408 175.727 -1.319 RESID 384 (Q): CA 54.694 54.694 53.820 0.874 RESID 384 (Q): CB 32.986 32.986 29.583 3.403 RESID 385 (D): N 127.342 127.342 128.157 -0.815 RESID 385 (D): HA 4.178 4.178 4.072 0.105 RESID 385 (D): C 176.394 176.394 175.912 0.482 RESID 385 (D): CA 58.135 58.135 57.324 0.811 RESID 385 (D): CB 39.226 39.226 39.828 -0.602 RESID 386 (S): N 118.793 118.793 113.993 4.800 RESID 386 (S): HA 4.606 4.606 4.556 0.050 RESID 386 (S): C 173.935 173.935 174.218 -0.283 RESID 386 (S): CA 58.700 58.700 58.583 0.117 RESID 386 (S): CB 63.999 63.999 65.544 -1.545 RESID 387 (I): N 125.125 125.125 124.156 0.969 RESID 387 (I): HA 4.063 4.063 4.160 -0.097 RESID 387 (I): C 175.248 175.248 174.543 0.705 RESID 387 (I): CA 61.372 61.372 61.428 -0.056 RESID 387 (I): CB 38.327 38.327 39.095 -0.768 RESID 388 (L): N 130.240 130.240 128.592 1.648 RESID 388 (L): HA 3.715 3.715 4.396 -0.681 RESID 388 (L): C 176.058 176.058 176.031 0.027 RESID 388 (L): CA 55.567 55.567 54.825 0.742 RESID 388 (L): CB 43.271 43.271 42.652 0.619 RESID 389 (L): N 128.636 128.636 127.770 0.866 RESID 389 (L): HA 4.123 4.123 4.190 -0.067 RESID 389 (L): C 175.126 175.126 177.295 -2.169 RESID 389 (L): CA 55.222 55.222 56.828 -1.606 RESID 389 (L): CB 41.444 41.444 42.144 -0.700 RESID 390 (G): N 129.225 129.225 101.820 27.405 RESID 390 (G): C 171.140 171.140 171.699 -0.559 RESID 390 (G): CA 45.751 45.751 45.196 0.555 RESID 391 (N): N 119.735 119.735 117.227 2.508 RESID 391 (N): HA 5.819 5.819 5.159 0.660 RESID 391 (N): C 176.882 176.882 174.110 2.772 RESID 391 (N): CA 52.209 52.209 52.114 0.096 RESID 391 (N): CB 41.951 41.951 42.731 -0.780 RESID 392 (F): N 124.120 124.120 122.770 1.350 RESID 392 (F): HA 3.166 3.166 4.052 -0.886 RESID 392 (F): CA 61.613 61.613 59.999 1.614 RESID 392 (F): CB 38.630 38.630 38.874 -0.244 RESID 393 (A): N 129.822 129.822 130.322 -0.500 RESID 393 (A): HA 4.312 4.312 4.377 -0.065 RESID 393 (A): C 175.936 175.936 175.702 0.234 RESID 393 (A): CA 52.993 52.993 51.801 1.192 RESID 393 (A): CB 21.700 21.700 21.065 0.635 RESID 394 (S): N 108.258 108.258 113.447 -5.189 RESID 394 (S): HA 4.256 4.256 4.332 -0.076 RESID 394 (S): C 170.972 170.972 172.338 -1.366 RESID 394 (S): CA 58.531 58.531 56.936 1.595 RESID 394 (S): CB 64.801 64.801 65.354 -0.553 RESID 395 (Q): N 121.032 121.032 123.713 -2.681 RESID 395 (Q): HA 4.644 4.644 4.700 -0.056 RESID 395 (Q): CA 55.139 55.139 55.304 -0.165 RESID 395 (Q): CB 31.832 31.832 31.623 0.208 RESID 396 (E): N 127.885 127.885 128.660 -0.775 RESID 396 (E): HA 4.422 4.422 4.609 -0.187 RESID 396 (E): CA 57.405 57.405 54.871 2.534 RESID 396 (E): CB 32.480 32.480 31.029 1.451 RESID 397 (G): N 121.260 121.260 117.649 3.611 RESID 397 (G): C 174.332 174.332 174.667 -0.335 RESID 397 (G): CA 48.017 48.017 46.831 1.186 RESID 398 (N): N 127.206 127.206 123.107 4.099 RESID 398 (N): HA 4.915 4.915 4.854 0.061 RESID 398 (N): C 172.835 172.835 175.037 -2.202 RESID 398 (N): CA 53.176 53.176 52.932 0.244 RESID 398 (N): CB 38.306 38.306 39.302 -0.996 RESID 399 (V): N 118.765 118.765 121.692 -2.927 RESID 399 (V): HA 4.924 4.924 4.346 0.578 RESID 399 (V): C 175.691 175.691 174.090 1.601 RESID 399 (V): CA 62.260 62.260 62.095 0.165 RESID 399 (V): CB 33.383 33.383 33.022 0.361 RESID 400 (L): N 129.723 129.723 128.546 1.177 RESID 400 (L): HA 5.022 5.022 4.955 0.067 RESID 400 (L): C 174.866 174.866 174.945 -0.079 RESID 400 (L): CA 55.301 55.301 53.402 1.899 RESID 400 (L): CB 45.099 45.099 45.077 0.022 RESID 401 (K): N 122.753 122.753 121.496 1.257 RESID 401 (K): HA 4.929 4.929 4.809 0.120 RESID 401 (K): C 174.790 174.790 174.496 0.294 RESID 401 (K): CA 56.670 56.670 53.894 2.776 RESID 401 (K): CB 33.451 33.451 35.593 -2.142 RESID 402 (Y): N 124.527 124.527 124.376 0.151 RESID 402 (Y): HA 4.852 4.852 5.390 -0.538 RESID 402 (Y): C 175.264 175.264 174.889 0.375 RESID 402 (Y): CA 56.439 56.439 56.262 0.177 RESID 402 (Y): CB 38.954 38.954 40.153 -1.199 RESID 403 (E): N 120.462 120.462 121.881 -1.419 RESID 403 (E): HA 4.969 4.969 4.970 -0.001 RESID 403 (E): C 175.981 175.981 176.625 -0.644 RESID 403 (E): CA 54.957 54.957 53.369 1.588 RESID 403 (E): CB 35.114 35.114 33.130 1.984 RESID 404 (N): N 116.295 116.295 114.460 1.835 RESID 404 (N): HA 4.048 4.048 4.223 -0.175 RESID 404 (N): C 175.416 175.416 174.985 0.431 RESID 404 (N): CA 55.073 55.073 53.871 1.202 RESID 404 (N): CB 36.965 36.965 37.350 -0.385 RESID 405 (G): N 104.077 104.077 106.191 -2.114 RESID 405 (G): C 172.713 172.713 173.704 -0.991 RESID 405 (G): CA 44.107 44.107 44.495 -0.388 RESID 406 (Q): N 117.883 117.883 118.294 -0.411 RESID 406 (Q): HA 4.373 4.373 4.258 0.115 RESID 406 (Q): C 178.227 178.227 175.839 2.388 RESID 406 (Q): CA 57.489 57.489 56.061 1.428 RESID 406 (Q): CB 29.890 29.890 29.369 0.521 RESID 407 (S): N 121.774 121.774 117.670 4.104 RESID 407 (S): HA 4.307 4.307 4.084 0.223 RESID 407 (S): C 174.775 174.775 174.575 0.200 RESID 407 (S): CA 60.965 60.965 59.509 1.456 RESID 407 (S): CB 63.555 63.555 62.427 1.128 RESID 408 (C): N 122.264 122.264 124.978 -2.714 RESID 408 (C): HA 4.852 4.852 4.351 0.501 RESID 408 (C): C 178.776 178.776 176.161 2.615 RESID 408 (C): CA 55.139 55.139 59.517 -4.378 RESID 408 (C): CB 44.133 44.133 26.532 17.601 RESID 409 (A): N 115.865 115.865 122.719 -6.854 RESID 409 (A): HA 4.225 4.225 3.739 0.486 RESID 409 (A): CA 52.869 52.869 54.561 -1.692 RESID 409 (A): CB 60.310 60.310 15.988 44.322 RESID 410 (N): N 115.351 115.351 120.727 -5.376 RESID 410 (N): HA 4.683 4.683 4.610 0.073 RESID 410 (N): C 174.668 174.668 176.206 -1.538 RESID 410 (N): CA 53.516 53.516 54.304 -0.788 RESID 410 (N): CB 38.955 38.955 39.166 -0.211 RESID 411 (G): N 107.817 107.817 107.503 0.314 RESID 411 (G): CA 45.750 45.750 43.913 1.837 RESID 412 (P): HA 4.530 4.530 4.603 -0.073 RESID 412 (P): C 176.562 176.562 176.587 -0.025 RESID 412 (P): CA 63.546 63.546 62.074 1.472 RESID 412 (P): CB 32.803 32.803 32.591 0.212 RESID 413 (H): N 114.518 114.518 117.541 -3.023 RESID 413 (H): HA 4.373 4.373 4.525 -0.152 RESID 413 (H): C 175.997 175.997 176.086 -0.089 RESID 413 (H): CA 57.398 57.398 57.598 -0.200 RESID 413 (H): CB 30.687 30.687 29.787 0.900 RESID 414 (R): N 122.589 122.589 122.423 0.166 RESID 414 (R): HA 5.053 5.053 4.341 0.712 RESID 414 (R): C 173.981 173.981 175.127 -1.146 RESID 414 (R): CA 56.751 56.751 55.854 0.897 RESID 414 (R): CB 33.451 33.451 32.487 0.964 RESID 415 (S): N 111.423 111.423 113.954 -2.531 RESID 415 (S): HA 5.067 5.067 5.500 -0.433 RESID 415 (S): C 173.522 173.522 172.445 1.077 RESID 415 (S): CA 58.052 58.052 56.964 1.088 RESID 415 (S): CB 66.445 66.445 65.618 0.827 RESID 416 (A): N 118.915 118.915 123.836 -4.921 RESID 416 (A): HA 5.700 5.700 5.297 0.403 RESID 416 (A): CA 50.931 50.931 51.176 -0.245 RESID 416 (A): CB 21.821 21.821 22.994 -1.173 RESID 417 (I): N 124.237 124.237 123.313 0.924 RESID 417 (I): HA 4.358 4.358 5.092 -0.734 RESID 417 (I): CA 60.965 60.965 59.026 1.939 RESID 417 (I): CB 38.954 38.954 43.023 -4.069 RESID 418 (V): N 131.353 131.353 130.039 1.314 RESID 418 (V): HA 5.224 5.224 5.100 0.124 RESID 418 (V): C 175.050 175.050 174.400 0.650 RESID 418 (V): CA 60.965 60.965 59.747 1.218 RESID 418 (V): CB 33.775 33.775 34.489 -0.714 RESID 419 (T): N 124.310 124.310 125.917 -1.607 RESID 419 (T): HA 4.999 4.999 4.759 0.240 RESID 419 (T): C 173.889 173.889 172.903 0.986 RESID 419 (T): CA 62.260 62.260 61.527 0.733 RESID 419 (T): CB 70.005 70.005 69.766 0.239 RESID 420 (V): N 126.219 126.219 127.740 -1.521 RESID 420 (V): HA 4.608 4.608 4.964 -0.356 RESID 420 (V): C 174.836 174.836 176.219 -1.383 RESID 420 (V): CA 61.289 61.289 60.838 0.451 RESID 420 (V): CB 33.127 33.127 33.987 -0.860 RESID 421 (E): N 125.264 125.264 124.340 0.924 RESID 421 (E): HA 4.787 4.787 4.432 0.355 RESID 421 (E): C 175.157 175.157 175.972 -0.815 RESID 421 (E): CA 54.168 54.168 55.918 -1.750 RESID 421 (E): CB 33.451 33.451 29.909 3.542 RESID 422 (C): N 119.445 119.445 119.523 -0.078 RESID 422 (C): HA 4.508 4.508 4.328 0.180 RESID 422 (C): C 174.637 174.637 173.393 1.244 RESID 422 (C): CA 57.084 57.084 59.132 -2.048 RESID 422 (C): CB 39.228 39.228 26.216 13.012 RESID 423 (G): N 114.615 114.615 112.051 2.564 RESID 423 (G): C 171.797 171.797 172.961 -1.164 RESID 423 (G): CA 45.074 45.074 44.363 0.711 RESID 424 (V): N 115.240 115.240 117.519 -2.279 RESID 424 (V): HA 4.009 4.009 4.050 -0.041 RESID 424 (V): C 175.829 175.829 175.619 0.210 RESID 424 (V): CA 64.257 64.257 63.665 0.592 RESID 424 (V): CB 32.480 32.480 32.285 0.195 RESID 425 (E): N 116.289 116.289 117.973 -1.684 RESID 425 (E): HA 4.572 4.572 4.421 0.151 RESID 425 (E): C 175.264 175.264 175.159 0.105 RESID 425 (E): CA 54.168 54.168 53.630 0.538 RESID 425 (E): CB 33.775 33.775 32.032 1.743 RESID 426 (N): N 121.630 121.630 120.731 0.899 RESID 426 (N): HA 5.661 5.661 5.057 0.604 RESID 426 (N): C 176.165 176.165 174.554 1.611 RESID 426 (N): CA 53.593 53.593 53.681 -0.088 RESID 426 (N): CB 38.542 38.542 38.522 0.020 RESID 427 (E): N 123.287 123.287 125.492 -2.205 RESID 427 (E): HA 4.748 4.748 4.704 0.044 RESID 427 (E): C 175.706 175.706 174.349 1.357 RESID 427 (E): CA 55.642 55.642 54.461 1.181 RESID 427 (E): CB 34.673 34.673 34.030 0.643 RESID 428 (I): N 125.867 125.867 126.613 -0.746 RESID 428 (I): HA 4.165 4.165 4.185 -0.020 RESID 428 (I): C 174.698 174.698 175.684 -0.986 RESID 428 (I): CA 62.584 62.584 61.984 0.600 RESID 428 (I): CB 38.650 38.650 37.892 0.758 RESID 429 (V): N 128.256 128.256 126.416 1.840 RESID 429 (V): HA 3.943 3.943 4.021 -0.078 RESID 429 (V): C 176.134 176.134 176.356 -0.222 RESID 429 (V): CA 64.484 64.484 63.411 1.073 RESID 429 (V): CB 33.160 33.160 32.497 0.663 RESID 430 (S): N 110.016 110.016 111.383 -1.367 RESID 430 (S): HA 4.593 4.593 4.709 -0.116 RESID 430 (S): C 172.194 172.194 172.014 0.180 RESID 430 (S): CA 57.728 57.728 57.637 0.091 RESID 430 (S): CB 65.150 65.150 66.700 -1.550 RESID 431 (V): N 120.091 120.091 121.040 -0.949 RESID 431 (V): HA 4.584 4.584 5.242 -0.658 RESID 431 (V): C 174.065 174.065 174.878 -0.813 RESID 431 (V): CA 62.260 62.260 61.052 1.208 RESID 431 (V): CB 35.425 35.425 34.431 0.994 RESID 432 (L): N 129.080 129.080 127.230 1.850 RESID 432 (L): HA 4.713 4.713 4.811 -0.098 RESID 432 (L): C 174.943 174.943 175.106 -0.163 RESID 432 (L): CA 53.973 53.973 54.031 -0.058 RESID 432 (L): CB 46.447 46.447 46.389 0.058 RESID 433 (E): N 127.939 127.939 127.947 -0.008 RESID 433 (E): HA 4.295 4.295 4.329 -0.034 RESID 433 (E): C 175.172 175.172 175.270 -0.098 RESID 433 (E): CA 55.187 55.187 55.834 -0.647 RESID 433 (E): CB 29.729 29.729 28.425 1.304 RESID 434 (A): N 131.855 131.855 129.333 2.522 RESID 434 (A): HA 4.324 4.324 4.494 -0.170 RESID 434 (A): C 177.646 177.646 177.909 -0.263 RESID 434 (A): CA 53.214 53.214 52.625 0.589 RESID 434 (A): CB 19.383 19.383 20.139 -0.756 RESID 435 (Q): N 116.818 116.818 118.846 -2.028 RESID 435 (Q): HA 4.295 4.295 4.530 -0.235 RESID 435 (Q): C 175.019 175.019 175.566 -0.547 RESID 435 (Q): CA 55.463 55.463 54.022 1.441 RESID 435 (Q): CB 30.537 30.537 30.942 -0.405 RESID 436 (K): N 118.595 118.595 121.074 -2.479 RESID 436 (K): HA 3.819 3.819 4.053 -0.234 RESID 436 (K): C 176.882 176.882 176.339 0.543 RESID 436 (K): CA 57.820 57.820 56.609 1.211 RESID 436 (K): CB 31.185 31.185 29.536 1.649 RESID 437 (C): N 114.157 114.157 116.732 -2.575 RESID 437 (C): HA 4.001 4.001 4.345 -0.344 RESID 437 (C): C 171.491 171.491 174.425 -2.934 RESID 437 (C): CA 57.722 57.722 59.413 -1.691 RESID 437 (C): CB 42.191 42.191 24.776 17.415 RESID 438 (E): N 119.683 119.683 119.482 0.201 RESID 438 (E): HA 4.861 4.861 5.276 -0.415 RESID 438 (E): C 174.943 174.943 174.942 0.001 RESID 438 (E): CA 55.463 55.463 54.325 1.138 RESID 438 (E): CB 32.156 32.156 33.080 -0.924 RESID 439 (Y): N 123.930 123.930 124.642 -0.712 RESID 439 (Y): HA 4.941 4.941 4.737 0.204 RESID 439 (Y): C 174.805 174.805 175.579 -0.774 RESID 439 (Y): CA 57.917 57.917 57.501 0.416 RESID 439 (Y): CB 40.249 40.249 39.419 0.830 RESID 440 (L): N 124.756 124.756 125.497 -0.741 RESID 440 (L): HA 5.116 5.116 4.460 0.656 RESID 440 (L): C 176.623 176.623 176.407 0.216 RESID 440 (L): CA 54.163 54.163 54.991 -0.828 RESID 440 (L): CB 42.191 42.191 41.286 0.905 RESID 441 (I): N 127.740 127.740 126.210 1.530 RESID 441 (I): HA 4.883 4.883 4.500 0.383 RESID 441 (I): C 173.828 173.828 174.650 -0.822 RESID 441 (I): CA 60.537 60.537 60.697 -0.161 RESID 441 (I): CB 40.799 40.799 39.462 1.337 RESID 442 (K): N 128.166 128.166 129.040 -0.874 RESID 442 (K): HA 5.131 5.131 5.363 -0.232 RESID 442 (K): C 175.874 175.874 174.908 0.966 RESID 442 (K): CA 55.301 55.301 54.349 0.952 RESID 442 (K): CB 33.383 33.383 34.835 -1.452 RESID 443 (M): N 123.613 123.613 124.129 -0.516 RESID 443 (M): HA 5.476 5.476 5.306 0.170 RESID 443 (M): C 175.233 175.233 174.115 1.118 RESID 443 (M): CA 54.804 54.804 54.358 0.445 RESID 443 (M): CB 39.200 39.200 38.484 0.716 RESID 444 (K): N 119.622 119.622 118.907 0.715 RESID 444 (K): HA 5.511 5.511 4.709 0.802 RESID 444 (K): C 176.424 176.424 173.837 2.587 RESID 444 (K): CA 54.168 54.168 55.610 -1.442 RESID 444 (K): CB 37.015 37.015 35.179 1.836 RESID 445 (S): N 109.744 109.744 115.344 -5.600 RESID 445 (S): HA 4.961 4.961 5.226 -0.265 RESID 445 (S): CA 56.110 56.110 55.443 0.667 RESID 445 (S): CB 66.445 66.445 66.316 0.129 RESID 446 (P): HA 5.080 5.080 4.405 0.675 RESID 446 (P): CA 64.664 64.664 64.934 -0.270 RESID 446 (P): CB 31.832 31.832 31.885 -0.053 RESID 447 (A): N 120.167 120.167 119.538 0.629 RESID 447 (A): HA 4.285 4.285 4.174 0.111 RESID 447 (A): C 177.646 177.646 177.436 0.210 RESID 447 (A): CA 52.873 52.873 53.160 -0.287 RESID 447 (A): CB 19.879 19.879 18.444 1.435 RESID 448 (A): N 116.723 116.723 117.292 -0.569 RESID 448 (A): HA 3.944 3.944 4.527 -0.583 RESID 448 (A): C 176.714 176.714 176.233 0.481 RESID 448 (A): CA 58.052 58.052 51.014 7.038 RESID 448 (A): CB 18.908 18.908 20.136 -1.228 RESID 449 (C): N 117.982 117.982 120.358 -2.376 RESID 449 (C): HA 4.752 4.752 4.445 0.307 RESID 449 (C): C 173.782 173.782 174.500 -0.718 RESID 449 (C): CA 55.786 55.786 60.196 -4.410 RESID 449 (C): CB 42.838 42.838 25.286 17.552 N HA C CA CB H RESID 360 (I): ----- 0.518 ----- 1.279 -1.722 ----- RESID 362 (G): 2.549 ----- 0.204 0.627 ----- ----- RESID 363 (M): -0.228 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.329 ----- ----- ----- RESID 365 (T): -1.051 -0.108 -0.383 1.589 -0.465 ----- RESID 366 (K): 3.490 0.280 1.054 0.041 0.901 ----- RESID 367 (R): 0.891 -0.062 0.440 2.102 0.727 ----- RESID 368 (E): 3.695 0.361 0.079 0.661 -0.156 ----- RESID 369 (I): 2.709 0.247 0.848 1.779 2.776 ----- RESID 370 (G): 0.541 ----- 0.090 1.875 ----- ----- RESID 371 (G): 0.291 ----- -0.752 0.030 ----- ----- RESID 372 (Y): 0.322 -0.003 0.228 1.840 3.247 ----- RESID 373 (T): -0.614 0.098 1.502 0.865 -0.206 ----- RESID 374 (Y): 2.107 -0.211 -0.794 0.652 0.951 ----- RESID 375 (K): -3.225 0.098 0.317 -0.113 0.974 ----- RESID 376 (V): -1.634 -0.137 -0.860 0.635 2.336 ----- RESID 377 (V): -1.665 0.850 2.538 -2.694 1.155 ----- RESID 378 (F): 13.357 -0.150 ----- -1.190 0.639 ----- RESID 379 (Y): -5.295 -0.911 -2.887 1.097 -3.235 ----- RESID 380 (E): -1.518 0.700 -1.174 0.703 0.709 ----- RESID 381 (N): 8.764 0.908 -0.481 -0.587 1.979 ----- RESID 382 (V): -2.260 -0.373 -0.297 0.133 0.802 ----- RESID 383 (F): 0.360 0.274 0.315 1.463 1.314 ----- RESID 384 (Q): 3.948 -0.819 -1.319 0.874 3.403 ----- RESID 385 (D): -0.815 0.105 0.482 0.811 -0.602 ----- RESID 386 (S): 4.800 0.050 -0.283 0.117 -1.545 ----- RESID 387 (I): 0.969 -0.097 0.705 -0.056 -0.768 ----- RESID 388 (L): 1.648 -0.681 0.027 0.742 0.619 ----- RESID 389 (L): 0.866 -0.067 -2.169 -1.606 -0.700 ----- RESID 390 (G): 27.405 ----- -0.559 0.555 ----- ----- RESID 391 (N): 2.508 0.660 2.772 0.096 -0.780 ----- RESID 392 (F): 1.350 -0.886 ----- 1.614 -0.244 ----- RESID 393 (A): -0.500 -0.065 0.234 1.192 0.635 ----- RESID 394 (S): -5.189 -0.076 -1.366 1.595 -0.553 ----- RESID 395 (Q): -2.681 -0.056 ----- -0.165 0.208 ----- RESID 396 (E): -0.775 -0.187 ----- 2.534 1.451 ----- RESID 397 (G): 3.611 ----- -0.335 1.186 ----- ----- RESID 398 (N): 4.099 0.061 -2.202 0.244 -0.996 ----- RESID 399 (V): -2.927 0.578 1.601 0.165 0.361 ----- RESID 400 (L): 1.177 0.067 -0.079 1.899 0.022 ----- RESID 401 (K): 1.257 0.120 0.294 2.776 -2.142 ----- RESID 402 (Y): 0.151 -0.538 0.375 0.177 -1.199 ----- RESID 403 (E): -1.419 -0.001 -0.644 1.588 1.984 ----- RESID 404 (N): 1.835 -0.175 0.431 1.202 -0.385 ----- RESID 405 (G): -2.114 ----- -0.991 -0.388 ----- ----- RESID 406 (Q): -0.411 0.115 2.388 1.428 0.521 ----- RESID 407 (S): 4.104 0.223 0.200 1.456 1.128 ----- RESID 408 (C): -2.714 0.501 2.615 -4.378 17.601 ----- RESID 409 (A): -6.854 0.486 ----- -1.692 44.322 ----- RESID 410 (N): -5.376 0.073 -1.538 -0.788 -0.211 ----- RESID 411 (G): 0.314 ----- ----- 1.837 ----- ----- RESID 412 (P): ----- -0.073 -0.025 1.472 0.212 ----- RESID 413 (H): -3.023 -0.152 -0.089 -0.200 0.900 ----- RESID 414 (R): 0.166 0.712 -1.146 0.897 0.964 ----- RESID 415 (S): -2.531 -0.433 1.077 1.088 0.827 ----- RESID 416 (A): -4.921 0.403 ----- -0.245 -1.173 ----- RESID 417 (I): 0.924 -0.734 ----- 1.939 -4.069 ----- RESID 418 (V): 1.314 0.124 0.650 1.218 -0.714 ----- RESID 419 (T): -1.607 0.240 0.986 0.733 0.239 ----- RESID 420 (V): -1.521 -0.356 -1.383 0.451 -0.860 ----- RESID 421 (E): 0.924 0.355 -0.815 -1.750 3.542 ----- RESID 422 (C): -0.078 0.180 1.244 -2.048 13.012 ----- RESID 423 (G): 2.564 ----- -1.164 0.711 ----- ----- RESID 424 (V): -2.279 -0.041 0.210 0.592 0.195 ----- RESID 425 (E): -1.684 0.151 0.105 0.538 1.743 ----- RESID 426 (N): 0.899 0.604 1.611 -0.088 0.020 ----- RESID 427 (E): -2.205 0.044 1.357 1.181 0.643 ----- RESID 428 (I): -0.746 -0.020 -0.986 0.600 0.758 ----- RESID 429 (V): 1.840 -0.078 -0.222 1.073 0.663 ----- RESID 430 (S): -1.367 -0.116 0.180 0.091 -1.550 ----- RESID 431 (V): -0.949 -0.658 -0.813 1.208 0.994 ----- RESID 432 (L): 1.850 -0.098 -0.163 -0.058 0.058 ----- RESID 433 (E): -0.008 -0.034 -0.098 -0.647 1.304 ----- RESID 434 (A): 2.522 -0.170 -0.263 0.589 -0.756 ----- RESID 435 (Q): -2.028 -0.235 -0.547 1.441 -0.405 ----- RESID 436 (K): -2.479 -0.234 0.543 1.211 1.649 ----- RESID 437 (C): -2.575 -0.344 -2.934 -1.691 17.415 ----- RESID 438 (E): 0.201 -0.415 0.001 1.138 -0.924 ----- RESID 439 (Y): -0.712 0.204 -0.774 0.416 0.830 ----- RESID 440 (L): -0.741 0.656 0.216 -0.828 0.905 ----- RESID 441 (I): 1.530 0.383 -0.822 -0.161 1.337 ----- RESID 442 (K): -0.874 -0.232 0.966 0.952 -1.452 ----- RESID 443 (M): -0.516 0.170 1.118 0.445 0.716 ----- RESID 444 (K): 0.715 0.802 2.587 -1.442 1.836 ----- RESID 445 (S): -5.600 -0.265 ----- 0.667 0.129 ----- RESID 446 (P): ----- 0.675 ----- -0.270 -0.053 ----- RESID 447 (A): 0.629 0.111 0.210 -0.287 1.435 ----- RESID 448 (A): -0.569 -0.583 0.481 7.038 -1.228 ----- RESID 449 (C): -2.376 0.307 -0.718 -4.410 17.552 ----- DATA CS_STAT_INFO N RMS: 4.183 ppm Count: 85 Average Difference: -0.289 +/- 4.198 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 88 Average Difference: -0.013 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 77 Average Difference: -0.011 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 88 Average Difference: -0.475 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 6.324 ppm Count: 80 Average Difference: -1.624 +/- 6.151 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 3.997 0.509 RESID 359 (A): CA 51.578 51.578 52.442 -0.864 RESID 359 (A): CB 18.908 18.908 18.649 0.259 RESID 360 (I): HA 4.756 4.756 4.141 0.615 RESID 360 (I): CA 60.965 60.965 60.409 0.556 RESID 360 (I): CB 38.954 38.954 38.850 0.103 RESID 362 (G): N 113.827 113.827 112.730 1.097 RESID 362 (G): C 174.372 174.372 173.973 0.399 RESID 362 (G): CA 45.751 45.751 45.028 0.723 RESID 363 (M): N 121.177 121.177 119.944 1.233 RESID 364 (E): C 175.822 175.822 177.248 -1.426 RESID 365 (T): N 121.793 121.793 116.506 5.287 RESID 365 (T): HA 4.575 4.575 4.666 -0.091 RESID 365 (T): C 172.171 172.171 173.007 -0.836 RESID 365 (T): CA 62.890 62.890 61.504 1.387 RESID 365 (T): CB 70.786 70.786 70.755 0.031 RESID 366 (K): N 125.333 125.333 121.967 3.366 RESID 366 (K): HA 5.860 5.860 5.567 0.293 RESID 366 (K): C 176.078 176.078 175.532 0.546 RESID 366 (K): CA 54.618 54.618 54.677 -0.059 RESID 366 (K): CB 37.335 37.335 35.684 1.651 RESID 367 (R): N 121.286 121.286 120.596 0.690 RESID 367 (R): HA 4.470 4.470 4.528 -0.058 RESID 367 (R): C 174.065 174.065 173.691 0.374 RESID 367 (R): CA 57.464 57.464 54.987 2.477 RESID 367 (R): CB 35.582 35.582 34.626 0.957 RESID 368 (E): N 129.225 129.225 126.008 3.217 RESID 368 (E): HA 5.389 5.389 4.944 0.445 RESID 368 (E): C 175.754 175.754 175.435 0.319 RESID 368 (E): CA 55.946 55.946 55.344 0.602 RESID 368 (E): CB 29.944 29.944 30.919 -0.975 RESID 369 (I): N 128.084 128.084 127.670 0.414 RESID 369 (I): HA 4.444 4.444 4.226 0.218 RESID 369 (I): C 177.085 177.085 176.064 1.021 RESID 369 (I): CA 61.613 61.613 60.024 1.589 RESID 369 (I): CB 42.191 42.191 38.688 3.503 RESID 370 (G): N 116.805 116.805 116.742 0.063 RESID 370 (G): C 175.037 175.037 174.829 0.208 RESID 370 (G): CA 47.351 47.351 46.328 1.023 RESID 371 (G): N 105.788 105.788 111.551 -5.763 RESID 371 (G): C 173.492 173.492 173.072 0.420 RESID 371 (G): CA 44.752 44.752 44.800 -0.048 RESID 372 (Y): N 118.749 118.749 118.371 0.378 RESID 372 (Y): HA 4.893 4.893 4.993 -0.100 RESID 372 (Y): C 174.592 174.592 173.992 0.600 RESID 372 (Y): CA 56.434 56.434 54.824 1.610 RESID 372 (Y): CB 42.516 42.516 39.827 2.689 RESID 373 (T): N 118.170 118.170 119.650 -1.480 RESID 373 (T): HA 4.563 4.563 4.676 -0.113 RESID 373 (T): C 175.141 175.141 173.714 1.427 RESID 373 (T): CA 63.555 63.555 62.505 1.050 RESID 373 (T): CB 68.637 68.637 69.152 -0.515 RESID 374 (Y): N 130.644 130.644 129.053 1.591 RESID 374 (Y): HA 5.183 5.183 5.512 -0.329 RESID 374 (Y): C 174.317 174.317 175.124 -0.807 RESID 374 (Y): CA 58.376 58.376 57.796 0.580 RESID 374 (Y): CB 40.563 40.563 39.501 1.062 RESID 375 (K): N 121.820 121.820 125.249 -3.429 RESID 375 (K): HA 5.198 5.198 5.026 0.172 RESID 375 (K): C 174.897 174.897 174.607 0.290 RESID 375 (K): CA 54.815 54.815 54.841 -0.026 RESID 375 (K): CB 36.822 36.822 35.995 0.827 RESID 376 (V): N 126.333 126.333 127.850 -1.517 RESID 376 (V): HA 4.186 4.186 4.233 -0.047 RESID 376 (V): C 174.698 174.698 175.639 -0.941 RESID 376 (V): CA 61.903 61.903 61.609 0.294 RESID 376 (V): CB 34.422 34.422 31.715 2.707 RESID 377 (V): N 127.415 127.415 129.086 -1.671 RESID 377 (V): HA 4.886 4.886 4.116 0.770 RESID 377 (V): C 179.952 179.952 177.515 2.437 RESID 377 (V): CA 61.031 61.031 63.938 -2.907 RESID 377 (V): CB 32.480 32.480 31.429 1.051 RESID 378 (F): N 131.660 131.660 117.992 13.668 RESID 378 (F): HA 3.900 3.900 4.022 -0.122 RESID 378 (F): CA 60.318 60.318 61.179 -0.861 RESID 378 (F): CB 37.821 37.821 37.399 0.422 RESID 379 (Y): N 111.498 111.498 115.185 -3.687 RESID 379 (Y): HA 2.952 2.952 4.059 -1.107 RESID 379 (Y): C 173.354 173.354 176.379 -3.025 RESID 379 (Y): CA 60.642 60.642 58.432 2.210 RESID 379 (Y): CB 35.393 35.393 39.699 -4.306 RESID 380 (E): N 115.360 115.360 118.388 -3.028 RESID 380 (E): HA 5.070 5.070 4.393 0.677 RESID 380 (E): C 174.225 174.225 175.245 -1.020 RESID 380 (E): CA 58.376 58.376 58.325 0.051 RESID 380 (E): CB 32.156 32.156 31.696 0.460 RESID 381 (N): N 120.245 120.245 112.304 7.941 RESID 381 (N): HA 5.729 5.729 4.852 0.877 RESID 381 (N): C 172.133 172.133 172.535 -0.402 RESID 381 (N): CA 52.225 52.225 52.556 -0.331 RESID 381 (N): CB 42.105 42.105 39.863 2.242 RESID 382 (V): N 115.683 115.683 117.703 -2.020 RESID 382 (V): HA 4.890 4.890 5.051 -0.161 RESID 382 (V): C 174.072 174.072 174.391 -0.319 RESID 382 (V): CA 60.386 60.386 60.819 -0.433 RESID 382 (V): CB 35.425 35.425 34.551 0.874 RESID 383 (F): N 124.373 124.373 123.959 0.414 RESID 383 (F): HA 5.316 5.316 5.141 0.175 RESID 383 (F): C 174.592 174.592 174.491 0.101 RESID 383 (F): CA 57.388 57.388 55.697 1.690 RESID 383 (F): CB 45.087 45.087 43.502 1.585 RESID 384 (Q): N 121.774 121.774 119.102 2.672 RESID 384 (Q): HA 4.023 4.023 4.673 -0.650 RESID 384 (Q): C 174.408 174.408 176.026 -1.618 RESID 384 (Q): CA 54.694 54.694 53.963 0.731 RESID 384 (Q): CB 32.986 32.986 29.347 3.639 RESID 385 (D): N 127.342 127.342 128.074 -0.732 RESID 385 (D): HA 4.178 4.178 4.146 0.032 RESID 385 (D): C 176.394 176.394 175.609 0.785 RESID 385 (D): CA 58.135 58.135 57.634 0.501 RESID 385 (D): CB 39.226 39.226 40.023 -0.797 RESID 386 (S): N 118.793 118.793 113.939 4.854 RESID 386 (S): HA 4.606 4.606 4.565 0.041 RESID 386 (S): C 173.935 173.935 174.067 -0.132 RESID 386 (S): CA 58.700 58.700 58.226 0.474 RESID 386 (S): CB 63.999 63.999 65.391 -1.392 RESID 387 (I): N 125.125 125.125 124.285 0.840 RESID 387 (I): HA 4.063 4.063 4.196 -0.133 RESID 387 (I): C 175.248 175.248 174.452 0.796 RESID 387 (I): CA 61.372 61.372 60.840 0.532 RESID 387 (I): CB 38.327 38.327 39.122 -0.795 RESID 388 (L): N 130.240 130.240 129.907 0.333 RESID 388 (L): HA 3.715 3.715 4.568 -0.853 RESID 388 (L): C 176.058 176.058 176.275 -0.217 RESID 388 (L): CA 55.567 55.567 55.098 0.469 RESID 388 (L): CB 43.271 43.271 41.898 1.373 RESID 389 (L): N 128.636 128.636 128.247 0.389 RESID 389 (L): HA 4.123 4.123 4.141 -0.018 RESID 389 (L): C 175.126 175.126 177.419 -2.293 RESID 389 (L): CA 55.222 55.222 57.624 -2.402 RESID 389 (L): CB 41.444 41.444 41.997 -0.553 RESID 390 (G): N 129.225 129.225 101.022 28.203 RESID 390 (G): C 171.140 171.140 171.780 -0.640 RESID 390 (G): CA 45.751 45.751 45.024 0.727 RESID 391 (N): N 119.735 119.735 116.465 3.270 RESID 391 (N): HA 5.819 5.819 5.350 0.469 RESID 391 (N): C 176.882 176.882 174.127 2.755 RESID 391 (N): CA 52.209 52.209 52.258 -0.049 RESID 391 (N): CB 41.951 41.951 43.083 -1.132 RESID 392 (F): N 124.120 124.120 123.125 0.995 RESID 392 (F): HA 3.166 3.166 4.176 -1.010 RESID 392 (F): CA 61.613 61.613 59.854 1.759 RESID 392 (F): CB 38.630 38.630 38.927 -0.297 RESID 393 (A): N 129.822 129.822 130.915 -1.093 RESID 393 (A): HA 4.312 4.312 4.343 -0.031 RESID 393 (A): C 175.936 175.936 176.198 -0.262 RESID 393 (A): CA 52.993 52.993 51.969 1.024 RESID 393 (A): CB 21.700 21.700 21.024 0.676 RESID 394 (S): N 108.258 108.258 113.998 -5.740 RESID 394 (S): HA 4.256 4.256 4.470 -0.214 RESID 394 (S): C 170.972 170.972 172.111 -1.139 RESID 394 (S): CA 58.531 58.531 57.593 0.938 RESID 394 (S): CB 64.801 64.801 65.922 -1.121 RESID 395 (Q): N 121.032 121.032 122.346 -1.314 RESID 395 (Q): HA 4.644 4.644 4.860 -0.216 RESID 395 (Q): CA 55.139 55.139 54.442 0.697 RESID 395 (Q): CB 31.832 31.832 31.374 0.458 RESID 396 (E): N 127.885 127.885 125.437 2.448 RESID 396 (E): HA 4.422 4.422 4.521 -0.099 RESID 396 (E): CA 57.405 57.405 55.769 1.636 RESID 396 (E): CB 32.480 32.480 31.475 1.005 RESID 397 (G): N 121.260 121.260 116.240 5.020 RESID 397 (G): C 174.332 174.332 174.363 -0.031 RESID 397 (G): CA 48.017 48.017 46.361 1.656 RESID 398 (N): N 127.206 127.206 124.288 2.918 RESID 398 (N): HA 4.915 4.915 4.816 0.099 RESID 398 (N): C 172.835 172.835 174.588 -1.753 RESID 398 (N): CA 53.176 53.176 52.325 0.851 RESID 398 (N): CB 38.306 38.306 39.498 -1.192 RESID 399 (V): N 118.765 118.765 121.309 -2.544 RESID 399 (V): HA 4.924 4.924 4.619 0.305 RESID 399 (V): C 175.691 175.691 174.457 1.234 RESID 399 (V): CA 62.260 62.260 61.729 0.531 RESID 399 (V): CB 33.383 33.383 33.109 0.274 RESID 400 (L): N 129.723 129.723 128.151 1.572 RESID 400 (L): HA 5.022 5.022 4.531 0.491 RESID 400 (L): C 174.866 174.866 174.846 0.020 RESID 400 (L): CA 55.301 55.301 53.499 1.802 RESID 400 (L): CB 45.099 45.099 43.084 2.015 RESID 401 (K): N 122.753 122.753 124.675 -1.922 RESID 401 (K): HA 4.929 4.929 4.811 0.118 RESID 401 (K): C 174.790 174.790 174.528 0.262 RESID 401 (K): CA 56.670 56.670 54.011 2.659 RESID 401 (K): CB 33.451 33.451 34.126 -0.675 RESID 402 (Y): N 124.527 124.527 126.103 -1.576 RESID 402 (Y): HA 4.852 4.852 5.450 -0.598 RESID 402 (Y): C 175.264 175.264 174.922 0.342 RESID 402 (Y): CA 56.439 56.439 56.361 0.078 RESID 402 (Y): CB 38.954 38.954 40.823 -1.869 RESID 403 (E): N 120.462 120.462 122.122 -1.660 RESID 403 (E): HA 4.969 4.969 4.982 -0.013 RESID 403 (E): C 175.981 175.981 176.425 -0.444 RESID 403 (E): CA 54.957 54.957 53.799 1.158 RESID 403 (E): CB 35.114 35.114 32.937 2.178 RESID 404 (N): N 116.295 116.295 114.261 2.034 RESID 404 (N): HA 4.048 4.048 4.355 -0.307 RESID 404 (N): C 175.416 175.416 175.229 0.187 RESID 404 (N): CA 55.073 55.073 53.944 1.129 RESID 404 (N): CB 36.965 36.965 37.388 -0.423 RESID 405 (G): N 104.077 104.077 106.342 -2.265 RESID 405 (G): C 172.713 172.713 174.218 -1.505 RESID 405 (G): CA 44.107 44.107 44.573 -0.466 RESID 406 (Q): N 117.883 117.883 120.684 -2.801 RESID 406 (Q): HA 4.373 4.373 4.285 0.088 RESID 406 (Q): C 178.227 178.227 175.969 2.258 RESID 406 (Q): CA 57.489 57.489 56.008 1.481 RESID 406 (Q): CB 29.890 29.890 29.748 0.142 RESID 407 (S): N 121.774 121.774 119.987 1.787 RESID 407 (S): HA 4.307 4.307 4.110 0.197 RESID 407 (S): C 174.775 174.775 175.019 -0.244 RESID 407 (S): CA 60.965 60.965 60.262 0.703 RESID 407 (S): CB 63.555 63.555 63.356 0.199 RESID 408 (C): N 122.264 122.264 122.013 0.251 RESID 408 (C): HA 4.852 4.852 4.520 0.332 RESID 408 (C): C 178.776 178.776 175.124 3.652 RESID 408 (C): CA 55.139 55.139 58.117 -2.978 RESID 408 (C): CB 44.133 44.133 26.966 17.166 RESID 409 (A): N 115.865 115.865 123.201 -7.336 RESID 409 (A): HA 4.225 4.225 3.889 0.336 RESID 409 (A): CA 52.869 52.869 53.584 -0.715 RESID 409 (A): CB 60.310 60.310 16.942 43.368 RESID 410 (N): N 115.351 115.351 116.700 -1.349 RESID 410 (N): HA 4.683 4.683 4.820 -0.137 RESID 410 (N): C 174.668 174.668 176.495 -1.827 RESID 410 (N): CA 53.516 53.516 53.879 -0.363 RESID 410 (N): CB 38.955 38.955 39.141 -0.186 RESID 411 (G): N 107.817 107.817 107.972 -0.155 RESID 411 (G): CA 45.750 45.750 45.197 0.553 RESID 412 (P): HA 4.530 4.530 4.686 -0.156 RESID 412 (P): C 176.562 176.562 176.138 0.424 RESID 412 (P): CA 63.546 63.546 62.124 1.422 RESID 412 (P): CB 32.803 32.803 32.222 0.581 RESID 413 (H): N 114.518 114.518 117.599 -3.081 RESID 413 (H): HA 4.373 4.373 4.586 -0.213 RESID 413 (H): C 175.997 175.997 175.736 0.261 RESID 413 (H): CA 57.398 57.398 56.245 1.153 RESID 413 (H): CB 30.687 30.687 30.618 0.069 RESID 414 (R): N 122.589 122.589 122.976 -0.387 RESID 414 (R): HA 5.053 5.053 4.229 0.824 RESID 414 (R): C 173.981 173.981 175.255 -1.274 RESID 414 (R): CA 56.751 56.751 56.932 -0.181 RESID 414 (R): CB 33.451 33.451 31.694 1.757 RESID 415 (S): N 111.423 111.423 116.223 -4.800 RESID 415 (S): HA 5.067 5.067 5.168 -0.101 RESID 415 (S): C 173.522 173.522 172.566 0.956 RESID 415 (S): CA 58.052 58.052 57.557 0.495 RESID 415 (S): CB 66.445 66.445 67.149 -0.704 RESID 416 (A): N 118.915 118.915 122.244 -3.329 RESID 416 (A): HA 5.700 5.700 5.432 0.268 RESID 416 (A): CA 50.931 50.931 51.313 -0.382 RESID 416 (A): CB 21.821 21.821 22.946 -1.125 RESID 417 (I): N 124.237 124.237 124.304 -0.067 RESID 417 (I): HA 4.358 4.358 5.118 -0.760 RESID 417 (I): CA 60.965 60.965 59.273 1.692 RESID 417 (I): CB 38.954 38.954 40.942 -1.988 RESID 418 (V): N 131.353 131.353 131.633 -0.280 RESID 418 (V): HA 5.224 5.224 4.613 0.611 RESID 418 (V): C 175.050 175.050 175.306 -0.256 RESID 418 (V): CA 60.965 60.965 61.423 -0.458 RESID 418 (V): CB 33.775 33.775 32.742 1.034 RESID 419 (T): N 124.310 124.310 126.059 -1.749 RESID 419 (T): HA 4.999 4.999 4.572 0.427 RESID 419 (T): C 173.889 173.889 173.268 0.621 RESID 419 (T): CA 62.260 62.260 62.205 0.055 RESID 419 (T): CB 70.005 70.005 69.228 0.777 RESID 420 (V): N 126.219 126.219 127.115 -0.896 RESID 420 (V): HA 4.608 4.608 4.852 -0.244 RESID 420 (V): C 174.836 174.836 175.732 -0.896 RESID 420 (V): CA 61.289 61.289 60.224 1.065 RESID 420 (V): CB 33.127 33.127 33.486 -0.359 RESID 421 (E): N 125.264 125.264 122.457 2.807 RESID 421 (E): HA 4.787 4.787 4.457 0.330 RESID 421 (E): C 175.157 175.157 176.568 -1.411 RESID 421 (E): CA 54.168 54.168 55.772 -1.604 RESID 421 (E): CB 33.451 33.451 30.533 2.918 RESID 422 (C): N 119.445 119.445 118.994 0.451 RESID 422 (C): HA 4.508 4.508 4.304 0.203 RESID 422 (C): C 174.637 174.637 173.473 1.164 RESID 422 (C): CA 57.084 57.084 59.764 -2.680 RESID 422 (C): CB 39.228 39.228 26.860 12.368 RESID 423 (G): N 114.615 114.615 109.812 4.803 RESID 423 (G): C 171.797 171.797 172.789 -0.992 RESID 423 (G): CA 45.074 45.074 44.977 0.097 RESID 424 (V): N 115.240 115.240 118.065 -2.825 RESID 424 (V): HA 4.009 4.009 4.137 -0.128 RESID 424 (V): C 175.829 175.829 175.058 0.771 RESID 424 (V): CA 64.257 64.257 63.204 1.053 RESID 424 (V): CB 32.480 32.480 32.451 0.029 RESID 425 (E): N 116.289 116.289 119.705 -3.416 RESID 425 (E): HA 4.572 4.572 4.494 0.078 RESID 425 (E): C 175.264 175.264 174.644 0.620 RESID 425 (E): CA 54.168 54.168 54.088 0.080 RESID 425 (E): CB 33.775 33.775 31.551 2.224 RESID 426 (N): N 121.630 121.630 118.189 3.441 RESID 426 (N): HA 5.661 5.661 5.665 -0.004 RESID 426 (N): C 176.165 176.165 174.919 1.246 RESID 426 (N): CA 53.593 53.593 52.138 1.455 RESID 426 (N): CB 38.542 38.542 39.987 -1.445 RESID 427 (E): N 123.287 123.287 124.040 -0.753 RESID 427 (E): HA 4.748 4.748 4.642 0.106 RESID 427 (E): C 175.706 175.706 174.211 1.495 RESID 427 (E): CA 55.642 55.642 55.377 0.265 RESID 427 (E): CB 34.673 34.673 33.938 0.735 RESID 428 (I): N 125.867 125.867 125.239 0.628 RESID 428 (I): HA 4.165 4.165 4.143 0.022 RESID 428 (I): C 174.698 174.698 176.097 -1.399 RESID 428 (I): CA 62.584 62.584 62.150 0.434 RESID 428 (I): CB 38.650 38.650 37.428 1.222 RESID 429 (V): N 128.256 128.256 129.171 -0.915 RESID 429 (V): HA 3.943 3.943 3.945 -0.002 RESID 429 (V): C 176.134 176.134 176.262 -0.128 RESID 429 (V): CA 64.484 64.484 64.136 0.348 RESID 429 (V): CB 33.160 33.160 32.847 0.313 RESID 430 (S): N 110.016 110.016 110.901 -0.885 RESID 430 (S): HA 4.593 4.593 4.664 -0.071 RESID 430 (S): C 172.194 172.194 171.947 0.247 RESID 430 (S): CA 57.728 57.728 57.518 0.210 RESID 430 (S): CB 65.150 65.150 66.189 -1.039 RESID 431 (V): N 120.091 120.091 120.843 -0.752 RESID 431 (V): HA 4.584 4.584 5.298 -0.714 RESID 431 (V): C 174.065 174.065 174.539 -0.474 RESID 431 (V): CA 62.260 62.260 60.755 1.505 RESID 431 (V): CB 35.425 35.425 34.903 0.522 RESID 432 (L): N 129.080 129.080 128.361 0.719 RESID 432 (L): HA 4.713 4.713 4.859 -0.146 RESID 432 (L): C 174.943 174.943 174.800 0.143 RESID 432 (L): CA 53.973 53.973 54.150 -0.177 RESID 432 (L): CB 46.447 46.447 46.655 -0.208 RESID 433 (E): N 127.939 127.939 128.305 -0.366 RESID 433 (E): HA 4.295 4.295 4.273 0.022 RESID 433 (E): C 175.172 175.172 175.438 -0.266 RESID 433 (E): CA 55.187 55.187 55.481 -0.294 RESID 433 (E): CB 29.729 29.729 28.937 0.792 RESID 434 (A): N 131.855 131.855 128.348 3.507 RESID 434 (A): HA 4.324 4.324 4.528 -0.204 RESID 434 (A): C 177.646 177.646 176.852 0.794 RESID 434 (A): CA 53.214 53.214 52.457 0.757 RESID 434 (A): CB 19.383 19.383 20.140 -0.757 RESID 435 (Q): N 116.818 116.818 117.931 -1.113 RESID 435 (Q): HA 4.295 4.295 4.530 -0.235 RESID 435 (Q): C 175.019 175.019 174.875 0.144 RESID 435 (Q): CA 55.463 55.463 53.646 1.817 RESID 435 (Q): CB 30.537 30.537 31.247 -0.710 RESID 436 (K): N 118.595 118.595 121.236 -2.641 RESID 436 (K): HA 3.819 3.819 4.192 -0.373 RESID 436 (K): C 176.882 176.882 175.780 1.102 RESID 436 (K): CA 57.820 57.820 56.804 1.016 RESID 436 (K): CB 31.185 31.185 29.828 1.357 RESID 437 (C): N 114.157 114.157 115.707 -1.550 RESID 437 (C): HA 4.001 4.001 3.801 0.200 RESID 437 (C): C 171.491 171.491 173.940 -2.449 RESID 437 (C): CA 57.722 57.722 59.731 -2.009 RESID 437 (C): CB 42.191 42.191 25.001 17.190 RESID 438 (E): N 119.683 119.683 119.088 0.595 RESID 438 (E): HA 4.861 4.861 4.957 -0.096 RESID 438 (E): C 174.943 174.943 175.654 -0.711 RESID 438 (E): CA 55.463 55.463 54.926 0.537 RESID 438 (E): CB 32.156 32.156 31.208 0.948 RESID 439 (Y): N 123.930 123.930 125.559 -1.629 RESID 439 (Y): HA 4.941 4.941 4.840 0.101 RESID 439 (Y): C 174.805 174.805 175.932 -1.127 RESID 439 (Y): CA 57.917 57.917 57.413 0.504 RESID 439 (Y): CB 40.249 40.249 39.408 0.841 RESID 440 (L): N 124.756 124.756 125.813 -1.057 RESID 440 (L): HA 5.116 5.116 4.585 0.531 RESID 440 (L): C 176.623 176.623 176.414 0.209 RESID 440 (L): CA 54.163 54.163 55.157 -0.994 RESID 440 (L): CB 42.191 42.191 41.304 0.887 RESID 441 (I): N 127.740 127.740 125.352 2.388 RESID 441 (I): HA 4.883 4.883 4.753 0.130 RESID 441 (I): C 173.828 173.828 174.590 -0.762 RESID 441 (I): CA 60.537 60.537 60.215 0.322 RESID 441 (I): CB 40.799 40.799 40.085 0.714 RESID 442 (K): N 128.166 128.166 128.108 0.058 RESID 442 (K): HA 5.131 5.131 5.506 -0.375 RESID 442 (K): C 175.874 175.874 175.028 0.846 RESID 442 (K): CA 55.301 55.301 54.855 0.446 RESID 442 (K): CB 33.383 33.383 35.735 -2.352 RESID 443 (M): N 123.613 123.613 124.368 -0.755 RESID 443 (M): HA 5.476 5.476 5.460 0.016 RESID 443 (M): C 175.233 175.233 174.092 1.141 RESID 443 (M): CA 54.804 54.804 54.182 0.622 RESID 443 (M): CB 39.200 39.200 38.760 0.440 RESID 444 (K): N 119.622 119.622 118.388 1.234 RESID 444 (K): HA 5.511 5.511 4.700 0.811 RESID 444 (K): C 176.424 176.424 173.779 2.645 RESID 444 (K): CA 54.168 54.168 55.822 -1.654 RESID 444 (K): CB 37.015 37.015 35.641 1.374 RESID 445 (S): N 109.744 109.744 114.055 -4.311 RESID 445 (S): HA 4.961 4.961 5.096 -0.135 RESID 445 (S): CA 56.110 56.110 55.301 0.809 RESID 445 (S): CB 66.445 66.445 66.366 0.079 RESID 446 (P): HA 5.080 5.080 4.584 0.496 RESID 446 (P): CA 64.664 64.664 64.982 -0.318 RESID 446 (P): CB 31.832 31.832 31.820 0.012 RESID 447 (A): N 120.167 120.167 119.682 0.485 RESID 447 (A): HA 4.285 4.285 4.193 0.092 RESID 447 (A): C 177.646 177.646 178.336 -0.690 RESID 447 (A): CA 52.873 52.873 53.515 -0.642 RESID 447 (A): CB 19.879 19.879 18.201 1.678 RESID 448 (A): N 116.723 116.723 119.202 -2.479 RESID 448 (A): HA 3.944 3.944 4.384 -0.440 RESID 448 (A): C 176.714 176.714 177.378 -0.664 RESID 448 (A): CA 58.052 58.052 52.944 5.108 RESID 448 (A): CB 18.908 18.908 19.602 -0.694 RESID 449 (C): N 117.982 117.982 120.070 -2.088 RESID 449 (C): HA 4.752 4.752 4.431 0.321 RESID 449 (C): C 173.782 173.782 174.114 -0.332 RESID 449 (C): CA 55.786 55.786 60.356 -4.571 RESID 449 (C): CB 42.838 42.838 24.869 17.969 N HA C CA CB H RESID 360 (I): ----- 0.615 ----- 0.556 0.103 ----- RESID 362 (G): 1.097 ----- 0.399 0.723 ----- ----- RESID 363 (M): 1.233 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -1.426 ----- ----- ----- RESID 365 (T): 5.287 -0.091 -0.836 1.387 0.031 ----- RESID 366 (K): 3.366 0.293 0.546 -0.059 1.651 ----- RESID 367 (R): 0.690 -0.058 0.374 2.477 0.957 ----- RESID 368 (E): 3.217 0.445 0.319 0.602 -0.975 ----- RESID 369 (I): 0.414 0.218 1.021 1.589 3.503 ----- RESID 370 (G): 0.063 ----- 0.208 1.023 ----- ----- RESID 371 (G): -5.763 ----- 0.420 -0.048 ----- ----- RESID 372 (Y): 0.378 -0.100 0.600 1.610 2.689 ----- RESID 373 (T): -1.480 -0.113 1.427 1.050 -0.515 ----- RESID 374 (Y): 1.591 -0.329 -0.807 0.580 1.062 ----- RESID 375 (K): -3.429 0.172 0.290 -0.026 0.827 ----- RESID 376 (V): -1.517 -0.047 -0.941 0.294 2.707 ----- RESID 377 (V): -1.671 0.770 2.437 -2.907 1.051 ----- RESID 378 (F): 13.668 -0.122 ----- -0.861 0.422 ----- RESID 379 (Y): -3.687 -1.107 -3.025 2.210 -4.306 ----- RESID 380 (E): -3.028 0.677 -1.020 0.051 0.460 ----- RESID 381 (N): 7.941 0.877 -0.402 -0.331 2.242 ----- RESID 382 (V): -2.020 -0.161 -0.319 -0.433 0.874 ----- RESID 383 (F): 0.414 0.175 0.101 1.690 1.585 ----- RESID 384 (Q): 2.672 -0.650 -1.618 0.731 3.639 ----- RESID 385 (D): -0.732 0.032 0.785 0.501 -0.797 ----- RESID 386 (S): 4.854 0.041 -0.132 0.474 -1.392 ----- RESID 387 (I): 0.840 -0.133 0.796 0.532 -0.795 ----- RESID 388 (L): 0.333 -0.853 -0.217 0.469 1.373 ----- RESID 389 (L): 0.389 -0.018 -2.293 -2.402 -0.553 ----- RESID 390 (G): 28.203 ----- -0.640 0.727 ----- ----- RESID 391 (N): 3.270 0.469 2.755 -0.049 -1.132 ----- RESID 392 (F): 0.995 -1.010 ----- 1.759 -0.297 ----- RESID 393 (A): -1.093 -0.031 -0.262 1.024 0.676 ----- RESID 394 (S): -5.740 -0.214 -1.139 0.938 -1.121 ----- RESID 395 (Q): -1.314 -0.216 ----- 0.697 0.458 ----- RESID 396 (E): 2.448 -0.099 ----- 1.636 1.005 ----- RESID 397 (G): 5.020 ----- -0.031 1.656 ----- ----- RESID 398 (N): 2.918 0.099 -1.753 0.851 -1.192 ----- RESID 399 (V): -2.544 0.305 1.234 0.531 0.274 ----- RESID 400 (L): 1.572 0.491 0.020 1.802 2.015 ----- RESID 401 (K): -1.922 0.118 0.262 2.659 -0.675 ----- RESID 402 (Y): -1.576 -0.598 0.342 0.078 -1.869 ----- RESID 403 (E): -1.660 -0.013 -0.444 1.158 2.178 ----- RESID 404 (N): 2.034 -0.307 0.187 1.129 -0.423 ----- RESID 405 (G): -2.265 ----- -1.505 -0.466 ----- ----- RESID 406 (Q): -2.801 0.088 2.258 1.481 0.142 ----- RESID 407 (S): 1.787 0.197 -0.244 0.703 0.199 ----- RESID 408 (C): 0.251 0.332 3.652 -2.978 17.166 ----- RESID 409 (A): -7.336 0.336 ----- -0.715 43.368 ----- RESID 410 (N): -1.349 -0.137 -1.827 -0.363 -0.186 ----- RESID 411 (G): -0.155 ----- ----- 0.553 ----- ----- RESID 412 (P): ----- -0.156 0.424 1.422 0.581 ----- RESID 413 (H): -3.081 -0.213 0.261 1.153 0.069 ----- RESID 414 (R): -0.387 0.824 -1.274 -0.181 1.757 ----- RESID 415 (S): -4.800 -0.101 0.956 0.495 -0.704 ----- RESID 416 (A): -3.329 0.268 ----- -0.382 -1.125 ----- RESID 417 (I): -0.067 -0.760 ----- 1.692 -1.988 ----- RESID 418 (V): -0.280 0.611 -0.256 -0.458 1.034 ----- RESID 419 (T): -1.749 0.427 0.621 0.055 0.777 ----- RESID 420 (V): -0.896 -0.244 -0.896 1.065 -0.359 ----- RESID 421 (E): 2.807 0.330 -1.411 -1.604 2.918 ----- RESID 422 (C): 0.451 0.203 1.164 -2.680 12.368 ----- RESID 423 (G): 4.803 ----- -0.992 0.097 ----- ----- RESID 424 (V): -2.825 -0.128 0.771 1.053 0.029 ----- RESID 425 (E): -3.416 0.078 0.620 0.080 2.224 ----- RESID 426 (N): 3.441 -0.004 1.246 1.455 -1.445 ----- RESID 427 (E): -0.753 0.106 1.495 0.265 0.735 ----- RESID 428 (I): 0.628 0.022 -1.399 0.434 1.222 ----- RESID 429 (V): -0.915 -0.002 -0.128 0.348 0.313 ----- RESID 430 (S): -0.885 -0.071 0.247 0.210 -1.039 ----- RESID 431 (V): -0.752 -0.714 -0.474 1.505 0.522 ----- RESID 432 (L): 0.719 -0.146 0.143 -0.177 -0.208 ----- RESID 433 (E): -0.366 0.022 -0.266 -0.294 0.792 ----- RESID 434 (A): 3.507 -0.204 0.794 0.757 -0.757 ----- RESID 435 (Q): -1.113 -0.235 0.144 1.817 -0.710 ----- RESID 436 (K): -2.641 -0.373 1.102 1.016 1.357 ----- RESID 437 (C): -1.550 0.200 -2.449 -2.009 17.190 ----- RESID 438 (E): 0.595 -0.096 -0.711 0.537 0.948 ----- RESID 439 (Y): -1.629 0.101 -1.127 0.504 0.841 ----- RESID 440 (L): -1.057 0.531 0.209 -0.994 0.887 ----- RESID 441 (I): 2.388 0.130 -0.762 0.322 0.714 ----- RESID 442 (K): 0.058 -0.375 0.846 0.446 -2.352 ----- RESID 443 (M): -0.755 0.016 1.141 0.622 0.440 ----- RESID 444 (K): 1.234 0.811 2.645 -1.654 1.374 ----- RESID 445 (S): -4.311 -0.135 ----- 0.809 0.079 ----- RESID 446 (P): ----- 0.496 ----- -0.318 0.012 ----- RESID 447 (A): 0.485 0.092 -0.690 -0.642 1.678 ----- RESID 448 (A): -2.479 -0.440 -0.664 5.108 -0.694 ----- RESID 449 (C): -2.088 0.321 -0.332 -4.571 17.969 ----- DATA CS_STAT_INFO N RMS: 4.300 ppm Count: 85 Average Difference: -0.269 +/- 4.317 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 88 Average Difference: -0.008 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 77 Average Difference: -0.007 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 88 Average Difference: -0.372 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 6.218 ppm Count: 80 Average Difference: -1.677 +/- 6.026 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.462 0.044 RESID 359 (A): CA 51.578 51.578 51.293 0.285 RESID 359 (A): CB 18.908 18.908 20.633 -1.725 RESID 360 (I): HA 4.756 4.756 4.008 0.748 RESID 360 (I): CA 60.965 60.965 60.821 0.144 RESID 360 (I): CB 38.954 38.954 38.117 0.837 RESID 362 (G): N 113.827 113.827 115.975 -2.148 RESID 362 (G): C 174.372 174.372 173.790 0.582 RESID 362 (G): CA 45.751 45.751 45.748 0.003 RESID 363 (M): N 121.177 121.177 118.475 2.702 RESID 364 (E): C 175.822 175.822 175.616 0.206 RESID 365 (T): N 121.793 121.793 121.098 0.695 RESID 365 (T): HA 4.575 4.575 4.546 0.029 RESID 365 (T): C 172.171 172.171 173.644 -1.473 RESID 365 (T): CA 62.890 62.890 62.625 0.265 RESID 365 (T): CB 70.786 70.786 70.170 0.616 RESID 366 (K): N 125.333 125.333 125.418 -0.085 RESID 366 (K): HA 5.860 5.860 5.597 0.263 RESID 366 (K): C 176.078 176.078 175.975 0.103 RESID 366 (K): CA 54.618 54.618 54.880 -0.263 RESID 366 (K): CB 37.335 37.335 36.188 1.147 RESID 367 (R): N 121.286 121.286 122.075 -0.789 RESID 367 (R): HA 4.470 4.470 4.535 -0.065 RESID 367 (R): C 174.065 174.065 173.553 0.512 RESID 367 (R): CA 57.464 57.464 55.185 2.279 RESID 367 (R): CB 35.582 35.582 34.606 0.976 RESID 368 (E): N 129.225 129.225 126.855 2.370 RESID 368 (E): HA 5.389 5.389 5.065 0.324 RESID 368 (E): C 175.754 175.754 175.549 0.205 RESID 368 (E): CA 55.946 55.946 55.665 0.281 RESID 368 (E): CB 29.944 29.944 30.619 -0.675 RESID 369 (I): N 128.084 128.084 126.890 1.194 RESID 369 (I): HA 4.444 4.444 4.321 0.123 RESID 369 (I): C 177.085 177.085 176.083 1.002 RESID 369 (I): CA 61.613 61.613 59.924 1.689 RESID 369 (I): CB 42.191 42.191 40.015 2.176 RESID 370 (G): N 116.805 116.805 115.537 1.268 RESID 370 (G): C 175.037 175.037 174.875 0.162 RESID 370 (G): CA 47.351 47.351 45.211 2.140 RESID 371 (G): N 105.788 105.788 104.894 0.894 RESID 371 (G): C 173.492 173.492 173.687 -0.195 RESID 371 (G): CA 44.752 44.752 44.853 -0.101 RESID 372 (Y): N 118.749 118.749 116.880 1.869 RESID 372 (Y): HA 4.893 4.893 5.186 -0.293 RESID 372 (Y): C 174.592 174.592 175.090 -0.498 RESID 372 (Y): CA 56.434 56.434 54.420 2.014 RESID 372 (Y): CB 42.516 42.516 39.706 2.810 RESID 373 (T): N 118.170 118.170 119.264 -1.094 RESID 373 (T): HA 4.563 4.563 4.590 -0.027 RESID 373 (T): C 175.141 175.141 173.785 1.356 RESID 373 (T): CA 63.555 63.555 62.841 0.714 RESID 373 (T): CB 68.637 68.637 68.952 -0.315 RESID 374 (Y): N 130.644 130.644 128.978 1.666 RESID 374 (Y): HA 5.183 5.183 5.480 -0.297 RESID 374 (Y): C 174.317 174.317 175.144 -0.827 RESID 374 (Y): CA 58.376 58.376 57.721 0.655 RESID 374 (Y): CB 40.563 40.563 39.532 1.031 RESID 375 (K): N 121.820 121.820 125.338 -3.518 RESID 375 (K): HA 5.198 5.198 5.301 -0.103 RESID 375 (K): C 174.897 174.897 174.654 0.243 RESID 375 (K): CA 54.815 54.815 54.653 0.162 RESID 375 (K): CB 36.822 36.822 36.005 0.817 RESID 376 (V): N 126.333 126.333 127.204 -0.871 RESID 376 (V): HA 4.186 4.186 4.278 -0.092 RESID 376 (V): C 174.698 174.698 175.738 -1.040 RESID 376 (V): CA 61.903 61.903 61.235 0.668 RESID 376 (V): CB 34.422 34.422 32.005 2.417 RESID 377 (V): N 127.415 127.415 128.254 -0.839 RESID 377 (V): HA 4.886 4.886 4.466 0.420 RESID 377 (V): C 179.952 179.952 177.907 2.045 RESID 377 (V): CA 61.031 61.031 63.979 -2.948 RESID 377 (V): CB 32.480 32.480 32.507 -0.027 RESID 378 (F): N 131.660 131.660 116.977 14.683 RESID 378 (F): HA 3.900 3.900 4.085 -0.185 RESID 378 (F): CA 60.318 60.318 60.449 -0.131 RESID 378 (F): CB 37.821 37.821 37.346 0.475 RESID 379 (Y): N 111.498 111.498 114.506 -3.008 RESID 379 (Y): HA 2.952 2.952 4.257 -1.305 RESID 379 (Y): C 173.354 173.354 175.678 -2.324 RESID 379 (Y): CA 60.642 60.642 58.117 2.525 RESID 379 (Y): CB 35.393 35.393 39.836 -4.443 RESID 380 (E): N 115.360 115.360 118.784 -3.424 RESID 380 (E): HA 5.070 5.070 4.207 0.863 RESID 380 (E): C 174.225 174.225 175.159 -0.934 RESID 380 (E): CA 58.376 58.376 58.586 -0.210 RESID 380 (E): CB 32.156 32.156 30.957 1.199 RESID 381 (N): N 120.245 120.245 112.252 7.993 RESID 381 (N): HA 5.729 5.729 5.033 0.696 RESID 381 (N): C 172.133 172.133 172.287 -0.154 RESID 381 (N): CA 52.225 52.225 52.545 -0.320 RESID 381 (N): CB 42.105 42.105 40.477 1.629 RESID 382 (V): N 115.683 115.683 117.970 -2.287 RESID 382 (V): HA 4.890 4.890 5.064 -0.174 RESID 382 (V): C 174.072 174.072 174.223 -0.151 RESID 382 (V): CA 60.386 60.386 60.290 0.096 RESID 382 (V): CB 35.425 35.425 34.343 1.082 RESID 383 (F): N 124.373 124.373 124.306 0.067 RESID 383 (F): HA 5.316 5.316 4.986 0.330 RESID 383 (F): C 174.592 174.592 174.220 0.372 RESID 383 (F): CA 57.388 57.388 55.798 1.590 RESID 383 (F): CB 45.087 45.087 43.411 1.676 RESID 384 (Q): N 121.774 121.774 118.577 3.197 RESID 384 (Q): HA 4.023 4.023 4.812 -0.789 RESID 384 (Q): C 174.408 174.408 175.792 -1.384 RESID 384 (Q): CA 54.694 54.694 53.896 0.798 RESID 384 (Q): CB 32.986 32.986 29.076 3.910 RESID 385 (D): N 127.342 127.342 127.494 -0.152 RESID 385 (D): HA 4.178 4.178 4.112 0.066 RESID 385 (D): C 176.394 176.394 176.102 0.292 RESID 385 (D): CA 58.135 58.135 57.731 0.404 RESID 385 (D): CB 39.226 39.226 39.745 -0.519 RESID 386 (S): N 118.793 118.793 114.329 4.464 RESID 386 (S): HA 4.606 4.606 4.472 0.134 RESID 386 (S): C 173.935 173.935 174.836 -0.901 RESID 386 (S): CA 58.700 58.700 58.484 0.216 RESID 386 (S): CB 63.999 63.999 64.933 -0.934 RESID 387 (I): N 125.125 125.125 124.964 0.161 RESID 387 (I): HA 4.063 4.063 4.270 -0.207 RESID 387 (I): C 175.248 175.248 174.361 0.887 RESID 387 (I): CA 61.372 61.372 59.725 1.647 RESID 387 (I): CB 38.327 38.327 37.614 0.713 RESID 388 (L): N 130.240 130.240 129.630 0.610 RESID 388 (L): HA 3.715 3.715 4.597 -0.882 RESID 388 (L): C 176.058 176.058 176.270 -0.212 RESID 388 (L): CA 55.567 55.567 54.698 0.869 RESID 388 (L): CB 43.271 43.271 42.788 0.483 RESID 389 (L): N 128.636 128.636 127.898 0.738 RESID 389 (L): HA 4.123 4.123 4.133 -0.010 RESID 389 (L): C 175.126 175.126 177.450 -2.324 RESID 389 (L): CA 55.222 55.222 57.264 -2.042 RESID 389 (L): CB 41.444 41.444 41.936 -0.492 RESID 390 (G): N 129.225 129.225 101.669 27.556 RESID 390 (G): C 171.140 171.140 171.863 -0.723 RESID 390 (G): CA 45.751 45.751 44.564 1.187 RESID 391 (N): N 119.735 119.735 116.488 3.247 RESID 391 (N): HA 5.819 5.819 5.218 0.602 RESID 391 (N): C 176.882 176.882 173.996 2.886 RESID 391 (N): CA 52.209 52.209 52.366 -0.157 RESID 391 (N): CB 41.951 41.951 43.032 -1.081 RESID 392 (F): N 124.120 124.120 122.830 1.290 RESID 392 (F): HA 3.166 3.166 3.974 -0.808 RESID 392 (F): CA 61.613 61.613 60.023 1.590 RESID 392 (F): CB 38.630 38.630 38.956 -0.326 RESID 393 (A): N 129.822 129.822 130.363 -0.541 RESID 393 (A): HA 4.312 4.312 4.520 -0.208 RESID 393 (A): C 175.936 175.936 176.409 -0.473 RESID 393 (A): CA 52.993 52.993 52.406 0.587 RESID 393 (A): CB 21.700 21.700 20.830 0.870 RESID 394 (S): N 108.258 108.258 111.438 -3.180 RESID 394 (S): HA 4.256 4.256 4.321 -0.065 RESID 394 (S): C 170.972 170.972 171.479 -0.507 RESID 394 (S): CA 58.531 58.531 57.587 0.945 RESID 394 (S): CB 64.801 64.801 65.772 -0.971 RESID 395 (Q): N 121.032 121.032 121.218 -0.186 RESID 395 (Q): HA 4.644 4.644 4.628 0.016 RESID 395 (Q): CA 55.139 55.139 55.153 -0.014 RESID 395 (Q): CB 31.832 31.832 31.098 0.734 RESID 396 (E): N 127.885 127.885 126.493 1.392 RESID 396 (E): HA 4.422 4.422 4.642 -0.220 RESID 396 (E): CA 57.405 57.405 55.834 1.571 RESID 396 (E): CB 32.480 32.480 31.734 0.746 RESID 397 (G): N 121.260 121.260 115.530 5.730 RESID 397 (G): C 174.332 174.332 173.858 0.474 RESID 397 (G): CA 48.017 48.017 45.635 2.382 RESID 398 (N): N 127.206 127.206 121.483 5.723 RESID 398 (N): HA 4.915 4.915 4.737 0.178 RESID 398 (N): C 172.835 172.835 174.552 -1.717 RESID 398 (N): CA 53.176 53.176 52.744 0.432 RESID 398 (N): CB 38.306 38.306 38.672 -0.366 RESID 399 (V): N 118.765 118.765 121.754 -2.989 RESID 399 (V): HA 4.924 4.924 4.351 0.573 RESID 399 (V): C 175.691 175.691 174.357 1.334 RESID 399 (V): CA 62.260 62.260 61.848 0.412 RESID 399 (V): CB 33.383 33.383 32.949 0.434 RESID 400 (L): N 129.723 129.723 129.316 0.407 RESID 400 (L): HA 5.022 5.022 4.355 0.667 RESID 400 (L): C 174.866 174.866 175.096 -0.230 RESID 400 (L): CA 55.301 55.301 53.954 1.347 RESID 400 (L): CB 45.099 45.099 42.538 2.561 RESID 401 (K): N 122.753 122.753 123.797 -1.044 RESID 401 (K): HA 4.929 4.929 4.858 0.071 RESID 401 (K): C 174.790 174.790 174.494 0.296 RESID 401 (K): CA 56.670 56.670 54.056 2.614 RESID 401 (K): CB 33.451 33.451 34.586 -1.135 RESID 402 (Y): N 124.527 124.527 125.834 -1.307 RESID 402 (Y): HA 4.852 4.852 5.444 -0.592 RESID 402 (Y): C 175.264 175.264 174.863 0.401 RESID 402 (Y): CA 56.439 56.439 56.198 0.241 RESID 402 (Y): CB 38.954 38.954 41.120 -2.166 RESID 403 (E): N 120.462 120.462 121.211 -0.749 RESID 403 (E): HA 4.969 4.969 4.747 0.222 RESID 403 (E): C 175.981 175.981 176.277 -0.296 RESID 403 (E): CA 54.957 54.957 54.571 0.387 RESID 403 (E): CB 35.114 35.114 32.837 2.277 RESID 404 (N): N 116.295 116.295 115.689 0.606 RESID 404 (N): HA 4.048 4.048 4.613 -0.565 RESID 404 (N): C 175.416 175.416 174.711 0.705 RESID 404 (N): CA 55.073 55.073 54.558 0.515 RESID 404 (N): CB 36.965 36.965 36.382 0.583 RESID 405 (G): N 104.077 104.077 107.059 -2.982 RESID 405 (G): C 172.713 172.713 173.881 -1.168 RESID 405 (G): CA 44.107 44.107 45.076 -0.969 RESID 406 (Q): N 117.883 117.883 120.711 -2.828 RESID 406 (Q): HA 4.373 4.373 4.507 -0.134 RESID 406 (Q): C 178.227 178.227 176.061 2.166 RESID 406 (Q): CA 57.489 57.489 55.250 2.239 RESID 406 (Q): CB 29.890 29.890 30.859 -0.969 RESID 407 (S): N 121.774 121.774 118.808 2.966 RESID 407 (S): HA 4.307 4.307 4.290 0.017 RESID 407 (S): C 174.775 174.775 175.087 -0.312 RESID 407 (S): CA 60.965 60.965 59.426 1.539 RESID 407 (S): CB 63.555 63.555 63.181 0.374 RESID 408 (C): N 122.264 122.264 123.557 -1.293 RESID 408 (C): HA 4.852 4.852 4.206 0.646 RESID 408 (C): C 178.776 178.776 174.989 3.787 RESID 408 (C): CA 55.139 55.139 60.272 -5.133 RESID 408 (C): CB 44.133 44.133 26.689 17.444 RESID 409 (A): N 115.865 115.865 120.700 -4.835 RESID 409 (A): HA 4.225 4.225 4.364 -0.139 RESID 409 (A): CA 52.869 52.869 52.813 0.056 RESID 409 (A): CB 60.310 60.310 19.879 40.431 RESID 410 (N): N 115.351 115.351 118.100 -2.749 RESID 410 (N): HA 4.683 4.683 4.678 0.005 RESID 410 (N): C 174.668 174.668 174.545 0.123 RESID 410 (N): CA 53.516 53.516 52.981 0.535 RESID 410 (N): CB 38.955 38.955 39.462 -0.507 RESID 411 (G): N 107.817 107.817 111.777 -3.960 RESID 411 (G): CA 45.750 45.750 45.040 0.710 RESID 412 (P): HA 4.530 4.530 4.605 -0.075 RESID 412 (P): C 176.562 176.562 175.859 0.703 RESID 412 (P): CA 63.546 63.546 63.291 0.255 RESID 412 (P): CB 32.803 32.803 32.193 0.610 RESID 413 (H): N 114.518 114.518 117.166 -2.648 RESID 413 (H): HA 4.373 4.373 4.981 -0.608 RESID 413 (H): C 175.997 175.997 174.812 1.185 RESID 413 (H): CA 57.398 57.398 53.429 3.969 RESID 413 (H): CB 30.687 30.687 31.633 -0.946 RESID 414 (R): N 122.589 122.589 124.444 -1.855 RESID 414 (R): HA 5.053 5.053 4.714 0.339 RESID 414 (R): C 173.981 173.981 176.033 -2.052 RESID 414 (R): CA 56.751 56.751 57.491 -0.740 RESID 414 (R): CB 33.451 33.451 31.619 1.833 RESID 415 (S): N 111.423 111.423 114.774 -3.351 RESID 415 (S): HA 5.067 5.067 5.170 -0.103 RESID 415 (S): C 173.522 173.522 172.618 0.904 RESID 415 (S): CA 58.052 58.052 57.407 0.645 RESID 415 (S): CB 66.445 66.445 67.511 -1.067 RESID 416 (A): N 118.915 118.915 123.588 -4.673 RESID 416 (A): HA 5.700 5.700 5.437 0.263 RESID 416 (A): CA 50.931 50.931 51.052 -0.121 RESID 416 (A): CB 21.821 21.821 22.627 -0.806 RESID 417 (I): N 124.237 124.237 124.660 -0.423 RESID 417 (I): HA 4.358 4.358 5.170 -0.812 RESID 417 (I): CA 60.965 60.965 58.871 2.094 RESID 417 (I): CB 38.954 38.954 41.421 -2.467 RESID 418 (V): N 131.353 131.353 131.440 -0.087 RESID 418 (V): HA 5.224 5.224 4.780 0.444 RESID 418 (V): C 175.050 175.050 175.422 -0.372 RESID 418 (V): CA 60.965 60.965 61.288 -0.323 RESID 418 (V): CB 33.775 33.775 32.694 1.081 RESID 419 (T): N 124.310 124.310 125.441 -1.131 RESID 419 (T): HA 4.999 4.999 4.529 0.470 RESID 419 (T): C 173.889 173.889 172.938 0.951 RESID 419 (T): CA 62.260 62.260 61.789 0.471 RESID 419 (T): CB 70.005 70.005 68.951 1.054 RESID 420 (V): N 126.219 126.219 127.088 -0.869 RESID 420 (V): HA 4.608 4.608 4.952 -0.344 RESID 420 (V): C 174.836 174.836 176.722 -1.886 RESID 420 (V): CA 61.289 61.289 59.675 1.614 RESID 420 (V): CB 33.127 33.127 33.869 -0.742 RESID 421 (E): N 125.264 125.264 125.435 -0.171 RESID 421 (E): HA 4.787 4.787 4.372 0.415 RESID 421 (E): C 175.157 175.157 175.990 -0.833 RESID 421 (E): CA 54.168 54.168 55.483 -1.315 RESID 421 (E): CB 33.451 33.451 30.200 3.252 RESID 422 (C): N 119.445 119.445 119.111 0.334 RESID 422 (C): HA 4.508 4.508 4.444 0.064 RESID 422 (C): C 174.637 174.637 173.663 0.974 RESID 422 (C): CA 57.084 57.084 59.319 -2.235 RESID 422 (C): CB 39.228 39.228 26.659 12.569 RESID 423 (G): N 114.615 114.615 110.343 4.272 RESID 423 (G): C 171.797 171.797 173.349 -1.552 RESID 423 (G): CA 45.074 45.074 44.694 0.380 RESID 424 (V): N 115.240 115.240 118.189 -2.949 RESID 424 (V): HA 4.009 4.009 4.044 -0.035 RESID 424 (V): C 175.829 175.829 175.624 0.205 RESID 424 (V): CA 64.257 64.257 64.029 0.228 RESID 424 (V): CB 32.480 32.480 32.436 0.044 RESID 425 (E): N 116.289 116.289 118.400 -2.111 RESID 425 (E): HA 4.572 4.572 4.471 0.101 RESID 425 (E): C 175.264 175.264 174.879 0.385 RESID 425 (E): CA 54.168 54.168 54.389 -0.221 RESID 425 (E): CB 33.775 33.775 32.779 0.996 RESID 426 (N): N 121.630 121.630 120.521 1.109 RESID 426 (N): HA 5.661 5.661 5.144 0.517 RESID 426 (N): C 176.165 176.165 174.630 1.535 RESID 426 (N): CA 53.593 53.593 53.156 0.437 RESID 426 (N): CB 38.542 38.542 39.115 -0.573 RESID 427 (E): N 123.287 123.287 120.469 2.818 RESID 427 (E): HA 4.748 4.748 4.731 0.017 RESID 427 (E): C 175.706 175.706 174.431 1.275 RESID 427 (E): CA 55.642 55.642 54.638 1.004 RESID 427 (E): CB 34.673 34.673 33.475 1.198 RESID 428 (I): N 125.867 125.867 123.350 2.517 RESID 428 (I): HA 4.165 4.165 4.163 0.002 RESID 428 (I): C 174.698 174.698 175.794 -1.096 RESID 428 (I): CA 62.584 62.584 61.563 1.021 RESID 428 (I): CB 38.650 38.650 38.028 0.622 RESID 429 (V): N 128.256 128.256 129.170 -0.914 RESID 429 (V): HA 3.943 3.943 4.067 -0.124 RESID 429 (V): C 176.134 176.134 176.320 -0.186 RESID 429 (V): CA 64.484 64.484 63.387 1.097 RESID 429 (V): CB 33.160 33.160 32.388 0.772 RESID 430 (S): N 110.016 110.016 112.752 -2.736 RESID 430 (S): HA 4.593 4.593 4.777 -0.184 RESID 430 (S): C 172.194 172.194 172.260 -0.066 RESID 430 (S): CA 57.728 57.728 57.847 -0.119 RESID 430 (S): CB 65.150 65.150 66.831 -1.681 RESID 431 (V): N 120.091 120.091 121.705 -1.614 RESID 431 (V): HA 4.584 4.584 5.241 -0.657 RESID 431 (V): C 174.065 174.065 174.649 -0.584 RESID 431 (V): CA 62.260 62.260 60.701 1.559 RESID 431 (V): CB 35.425 35.425 34.239 1.186 RESID 432 (L): N 129.080 129.080 127.845 1.235 RESID 432 (L): HA 4.713 4.713 4.820 -0.107 RESID 432 (L): C 174.943 174.943 174.924 0.019 RESID 432 (L): CA 53.973 53.973 53.865 0.108 RESID 432 (L): CB 46.447 46.447 46.724 -0.277 RESID 433 (E): N 127.939 127.939 128.601 -0.662 RESID 433 (E): HA 4.295 4.295 4.340 -0.045 RESID 433 (E): C 175.172 175.172 175.464 -0.292 RESID 433 (E): CA 55.187 55.187 55.566 -0.379 RESID 433 (E): CB 29.729 29.729 28.594 1.135 RESID 434 (A): N 131.855 131.855 128.990 2.865 RESID 434 (A): HA 4.324 4.324 4.476 -0.152 RESID 434 (A): C 177.646 177.646 176.775 0.871 RESID 434 (A): CA 53.214 53.214 52.475 0.739 RESID 434 (A): CB 19.383 19.383 20.110 -0.727 RESID 435 (Q): N 116.818 116.818 117.731 -0.913 RESID 435 (Q): HA 4.295 4.295 4.529 -0.234 RESID 435 (Q): C 175.019 175.019 174.934 0.085 RESID 435 (Q): CA 55.463 55.463 53.481 1.982 RESID 435 (Q): CB 30.537 30.537 32.819 -2.282 RESID 436 (K): N 118.595 118.595 121.187 -2.592 RESID 436 (K): HA 3.819 3.819 4.064 -0.245 RESID 436 (K): C 176.882 176.882 176.278 0.604 RESID 436 (K): CA 57.820 57.820 56.640 1.180 RESID 436 (K): CB 31.185 31.185 29.541 1.644 RESID 437 (C): N 114.157 114.157 116.194 -2.037 RESID 437 (C): HA 4.001 4.001 4.290 -0.289 RESID 437 (C): C 171.491 171.491 174.265 -2.774 RESID 437 (C): CA 57.722 57.722 59.349 -1.627 RESID 437 (C): CB 42.191 42.191 24.667 17.524 RESID 438 (E): N 119.683 119.683 119.633 0.050 RESID 438 (E): HA 4.861 4.861 5.034 -0.173 RESID 438 (E): C 174.943 174.943 174.779 0.164 RESID 438 (E): CA 55.463 55.463 54.424 1.039 RESID 438 (E): CB 32.156 32.156 32.611 -0.455 RESID 439 (Y): N 123.930 123.930 124.499 -0.569 RESID 439 (Y): HA 4.941 4.941 4.740 0.201 RESID 439 (Y): C 174.805 174.805 175.634 -0.829 RESID 439 (Y): CA 57.917 57.917 57.401 0.516 RESID 439 (Y): CB 40.249 40.249 39.574 0.675 RESID 440 (L): N 124.756 124.756 124.820 -0.064 RESID 440 (L): HA 5.116 5.116 4.644 0.472 RESID 440 (L): C 176.623 176.623 176.497 0.126 RESID 440 (L): CA 54.163 54.163 54.857 -0.694 RESID 440 (L): CB 42.191 42.191 41.812 0.379 RESID 441 (I): N 127.740 127.740 125.494 2.246 RESID 441 (I): HA 4.883 4.883 4.568 0.315 RESID 441 (I): C 173.828 173.828 174.707 -0.879 RESID 441 (I): CA 60.537 60.537 60.418 0.119 RESID 441 (I): CB 40.799 40.799 39.210 1.589 RESID 442 (K): N 128.166 128.166 129.467 -1.301 RESID 442 (K): HA 5.131 5.131 5.154 -0.023 RESID 442 (K): C 175.874 175.874 174.698 1.176 RESID 442 (K): CA 55.301 55.301 54.729 0.572 RESID 442 (K): CB 33.383 33.383 34.277 -0.894 RESID 443 (M): N 123.613 123.613 124.463 -0.850 RESID 443 (M): HA 5.476 5.476 5.447 0.029 RESID 443 (M): C 175.233 175.233 174.167 1.066 RESID 443 (M): CA 54.804 54.804 54.277 0.527 RESID 443 (M): CB 39.200 39.200 38.436 0.764 RESID 444 (K): N 119.622 119.622 117.549 2.073 RESID 444 (K): HA 5.511 5.511 4.800 0.711 RESID 444 (K): C 176.424 176.424 174.115 2.309 RESID 444 (K): CA 54.168 54.168 55.491 -1.323 RESID 444 (K): CB 37.015 37.015 35.930 1.085 RESID 445 (S): N 109.744 109.744 114.242 -4.498 RESID 445 (S): HA 4.961 4.961 4.987 -0.026 RESID 445 (S): CA 56.110 56.110 55.299 0.811 RESID 445 (S): CB 66.445 66.445 65.672 0.773 RESID 446 (P): HA 5.080 5.080 4.425 0.655 RESID 446 (P): CA 64.664 64.664 64.988 -0.324 RESID 446 (P): CB 31.832 31.832 31.871 -0.039 RESID 447 (A): N 120.167 120.167 118.737 1.430 RESID 447 (A): HA 4.285 4.285 4.113 0.172 RESID 447 (A): C 177.646 177.646 177.471 0.175 RESID 447 (A): CA 52.873 52.873 53.073 -0.200 RESID 447 (A): CB 19.879 19.879 17.843 2.037 RESID 448 (A): N 116.723 116.723 118.266 -1.543 RESID 448 (A): HA 3.944 3.944 4.373 -0.429 RESID 448 (A): C 176.714 176.714 177.252 -0.538 RESID 448 (A): CA 58.052 58.052 52.010 6.042 RESID 448 (A): CB 18.908 18.908 19.967 -1.059 RESID 449 (C): N 117.982 117.982 120.155 -2.173 RESID 449 (C): HA 4.752 4.752 4.377 0.375 RESID 449 (C): C 173.782 173.782 174.313 -0.531 RESID 449 (C): CA 55.786 55.786 60.071 -4.285 RESID 449 (C): CB 42.838 42.838 24.467 18.371 N HA C CA CB H RESID 360 (I): ----- 0.748 ----- 0.144 0.837 ----- RESID 362 (G): -2.148 ----- 0.582 0.003 ----- ----- RESID 363 (M): 2.702 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.206 ----- ----- ----- RESID 365 (T): 0.695 0.029 -1.473 0.265 0.616 ----- RESID 366 (K): -0.085 0.263 0.103 -0.263 1.147 ----- RESID 367 (R): -0.789 -0.065 0.512 2.279 0.976 ----- RESID 368 (E): 2.370 0.324 0.205 0.281 -0.675 ----- RESID 369 (I): 1.194 0.123 1.002 1.689 2.176 ----- RESID 370 (G): 1.268 ----- 0.162 2.140 ----- ----- RESID 371 (G): 0.894 ----- -0.195 -0.101 ----- ----- RESID 372 (Y): 1.869 -0.293 -0.498 2.014 2.810 ----- RESID 373 (T): -1.094 -0.027 1.356 0.714 -0.315 ----- RESID 374 (Y): 1.666 -0.297 -0.827 0.655 1.031 ----- RESID 375 (K): -3.518 -0.103 0.243 0.162 0.817 ----- RESID 376 (V): -0.871 -0.092 -1.040 0.668 2.417 ----- RESID 377 (V): -0.839 0.420 2.045 -2.948 -0.027 ----- RESID 378 (F): 14.683 -0.185 ----- -0.131 0.475 ----- RESID 379 (Y): -3.008 -1.305 -2.324 2.525 -4.443 ----- RESID 380 (E): -3.424 0.863 -0.934 -0.210 1.199 ----- RESID 381 (N): 7.993 0.696 -0.154 -0.320 1.629 ----- RESID 382 (V): -2.287 -0.174 -0.151 0.096 1.082 ----- RESID 383 (F): 0.067 0.330 0.372 1.590 1.676 ----- RESID 384 (Q): 3.197 -0.789 -1.384 0.798 3.910 ----- RESID 385 (D): -0.152 0.066 0.292 0.404 -0.519 ----- RESID 386 (S): 4.464 0.134 -0.901 0.216 -0.934 ----- RESID 387 (I): 0.161 -0.207 0.887 1.647 0.713 ----- RESID 388 (L): 0.610 -0.882 -0.212 0.869 0.483 ----- RESID 389 (L): 0.738 -0.010 -2.324 -2.042 -0.492 ----- RESID 390 (G): 27.556 ----- -0.723 1.187 ----- ----- RESID 391 (N): 3.247 0.602 2.886 -0.157 -1.081 ----- RESID 392 (F): 1.290 -0.808 ----- 1.590 -0.326 ----- RESID 393 (A): -0.541 -0.208 -0.473 0.587 0.870 ----- RESID 394 (S): -3.180 -0.065 -0.507 0.945 -0.971 ----- RESID 395 (Q): -0.186 0.016 ----- -0.014 0.734 ----- RESID 396 (E): 1.392 -0.220 ----- 1.571 0.746 ----- RESID 397 (G): 5.730 ----- 0.474 2.382 ----- ----- RESID 398 (N): 5.723 0.178 -1.717 0.432 -0.366 ----- RESID 399 (V): -2.989 0.573 1.334 0.412 0.434 ----- RESID 400 (L): 0.407 0.667 -0.230 1.347 2.561 ----- RESID 401 (K): -1.044 0.071 0.296 2.614 -1.135 ----- RESID 402 (Y): -1.307 -0.592 0.401 0.241 -2.166 ----- RESID 403 (E): -0.749 0.222 -0.296 0.387 2.277 ----- RESID 404 (N): 0.606 -0.565 0.705 0.515 0.583 ----- RESID 405 (G): -2.982 ----- -1.168 -0.969 ----- ----- RESID 406 (Q): -2.828 -0.134 2.166 2.239 -0.969 ----- RESID 407 (S): 2.966 0.017 -0.312 1.539 0.374 ----- RESID 408 (C): -1.293 0.646 3.787 -5.133 17.444 ----- RESID 409 (A): -4.835 -0.139 ----- 0.056 40.431 ----- RESID 410 (N): -2.749 0.005 0.123 0.535 -0.507 ----- RESID 411 (G): -3.960 ----- ----- 0.710 ----- ----- RESID 412 (P): ----- -0.075 0.703 0.255 0.610 ----- RESID 413 (H): -2.648 -0.608 1.185 3.969 -0.946 ----- RESID 414 (R): -1.855 0.339 -2.052 -0.740 1.833 ----- RESID 415 (S): -3.351 -0.103 0.904 0.645 -1.067 ----- RESID 416 (A): -4.673 0.263 ----- -0.121 -0.806 ----- RESID 417 (I): -0.423 -0.812 ----- 2.094 -2.467 ----- RESID 418 (V): -0.087 0.444 -0.372 -0.323 1.081 ----- RESID 419 (T): -1.131 0.470 0.951 0.471 1.054 ----- RESID 420 (V): -0.869 -0.344 -1.886 1.614 -0.742 ----- RESID 421 (E): -0.171 0.415 -0.833 -1.315 3.252 ----- RESID 422 (C): 0.334 0.064 0.974 -2.235 12.569 ----- RESID 423 (G): 4.272 ----- -1.552 0.380 ----- ----- RESID 424 (V): -2.949 -0.035 0.205 0.228 0.044 ----- RESID 425 (E): -2.111 0.101 0.385 -0.221 0.996 ----- RESID 426 (N): 1.109 0.517 1.535 0.437 -0.573 ----- RESID 427 (E): 2.818 0.017 1.275 1.004 1.198 ----- RESID 428 (I): 2.517 0.002 -1.096 1.021 0.622 ----- RESID 429 (V): -0.914 -0.124 -0.186 1.097 0.772 ----- RESID 430 (S): -2.736 -0.184 -0.066 -0.119 -1.681 ----- RESID 431 (V): -1.614 -0.657 -0.584 1.559 1.186 ----- RESID 432 (L): 1.235 -0.107 0.019 0.108 -0.277 ----- RESID 433 (E): -0.662 -0.045 -0.292 -0.379 1.135 ----- RESID 434 (A): 2.865 -0.152 0.871 0.739 -0.727 ----- RESID 435 (Q): -0.913 -0.234 0.085 1.982 -2.282 ----- RESID 436 (K): -2.592 -0.245 0.604 1.180 1.644 ----- RESID 437 (C): -2.037 -0.289 -2.774 -1.627 17.524 ----- RESID 438 (E): 0.050 -0.173 0.164 1.039 -0.455 ----- RESID 439 (Y): -0.569 0.201 -0.829 0.516 0.675 ----- RESID 440 (L): -0.064 0.472 0.126 -0.694 0.379 ----- RESID 441 (I): 2.246 0.315 -0.879 0.119 1.589 ----- RESID 442 (K): -1.301 -0.023 1.176 0.572 -0.894 ----- RESID 443 (M): -0.850 0.029 1.066 0.527 0.764 ----- RESID 444 (K): 2.073 0.711 2.309 -1.323 1.085 ----- RESID 445 (S): -4.498 -0.026 ----- 0.811 0.773 ----- RESID 446 (P): ----- 0.655 ----- -0.324 -0.039 ----- RESID 447 (A): 1.430 0.172 0.175 -0.200 2.037 ----- RESID 448 (A): -1.543 -0.429 -0.538 6.042 -1.059 ----- RESID 449 (C): -2.173 0.375 -0.531 -4.285 18.371 ----- DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 85 Average Difference: -0.292 +/- 4.193 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 88 Average Difference: -0.002 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 77 Average Difference: -0.033 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 88 Average Difference: -0.465 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 6.014 ppm Count: 80 Average Difference: -1.637 +/- 5.823 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.434 0.072 RESID 359 (A): CA 51.578 51.578 51.550 0.028 RESID 359 (A): CB 18.908 18.908 20.632 -1.724 RESID 360 (I): HA 4.756 4.756 4.315 0.441 RESID 360 (I): CA 60.965 60.965 60.875 0.090 RESID 360 (I): CB 38.954 38.954 38.067 0.887 RESID 362 (G): N 113.827 113.827 110.582 3.245 RESID 362 (G): C 174.372 174.372 173.651 0.721 RESID 362 (G): CA 45.751 45.751 45.700 0.051 RESID 363 (M): N 121.177 121.177 119.292 1.885 RESID 364 (E): C 175.822 175.822 176.027 -0.205 RESID 365 (T): N 121.793 121.793 121.769 0.024 RESID 365 (T): HA 4.575 4.575 4.297 0.278 RESID 365 (T): C 172.171 172.171 174.012 -1.841 RESID 365 (T): CA 62.890 62.890 63.934 -1.044 RESID 365 (T): CB 70.786 70.786 69.780 1.006 RESID 366 (K): N 125.333 125.333 124.964 0.369 RESID 366 (K): HA 5.860 5.860 5.632 0.228 RESID 366 (K): C 176.078 176.078 176.275 -0.197 RESID 366 (K): CA 54.618 54.618 54.738 -0.120 RESID 366 (K): CB 37.335 37.335 36.106 1.229 RESID 367 (R): N 121.286 121.286 122.146 -0.860 RESID 367 (R): HA 4.470 4.470 4.514 -0.044 RESID 367 (R): C 174.065 174.065 173.729 0.336 RESID 367 (R): CA 57.464 57.464 55.263 2.201 RESID 367 (R): CB 35.582 35.582 34.784 0.798 RESID 368 (E): N 129.225 129.225 125.004 4.221 RESID 368 (E): HA 5.389 5.389 5.065 0.324 RESID 368 (E): C 175.754 175.754 175.624 0.130 RESID 368 (E): CA 55.946 55.946 55.370 0.576 RESID 368 (E): CB 29.944 29.944 30.497 -0.553 RESID 369 (I): N 128.084 128.084 125.111 2.973 RESID 369 (I): HA 4.444 4.444 4.216 0.228 RESID 369 (I): C 177.085 177.085 176.506 0.579 RESID 369 (I): CA 61.613 61.613 59.891 1.722 RESID 369 (I): CB 42.191 42.191 39.544 2.647 RESID 370 (G): N 116.805 116.805 116.441 0.364 RESID 370 (G): C 175.037 175.037 175.003 0.034 RESID 370 (G): CA 47.351 47.351 45.467 1.884 RESID 371 (G): N 105.788 105.788 105.659 0.129 RESID 371 (G): C 173.492 173.492 174.170 -0.678 RESID 371 (G): CA 44.752 44.752 44.834 -0.082 RESID 372 (Y): N 118.749 118.749 117.563 1.186 RESID 372 (Y): HA 4.893 4.893 5.228 -0.335 RESID 372 (Y): C 174.592 174.592 174.865 -0.273 RESID 372 (Y): CA 56.434 56.434 54.627 1.806 RESID 372 (Y): CB 42.516 42.516 39.465 3.051 RESID 373 (T): N 118.170 118.170 119.491 -1.321 RESID 373 (T): HA 4.563 4.563 4.663 -0.100 RESID 373 (T): C 175.141 175.141 173.820 1.321 RESID 373 (T): CA 63.555 63.555 63.005 0.550 RESID 373 (T): CB 68.637 68.637 68.748 -0.111 RESID 374 (Y): N 130.644 130.644 128.825 1.819 RESID 374 (Y): HA 5.183 5.183 5.402 -0.219 RESID 374 (Y): C 174.317 174.317 175.426 -1.109 RESID 374 (Y): CA 58.376 58.376 57.990 0.386 RESID 374 (Y): CB 40.563 40.563 39.889 0.673 RESID 375 (K): N 121.820 121.820 124.911 -3.091 RESID 375 (K): HA 5.198 5.198 5.411 -0.213 RESID 375 (K): C 174.897 174.897 174.665 0.232 RESID 375 (K): CA 54.815 54.815 54.578 0.237 RESID 375 (K): CB 36.822 36.822 35.886 0.936 RESID 376 (V): N 126.333 126.333 127.179 -0.846 RESID 376 (V): HA 4.186 4.186 4.355 -0.169 RESID 376 (V): C 174.698 174.698 175.709 -1.011 RESID 376 (V): CA 61.903 61.903 61.014 0.889 RESID 376 (V): CB 34.422 34.422 32.606 1.816 RESID 377 (V): N 127.415 127.415 128.650 -1.235 RESID 377 (V): HA 4.886 4.886 4.208 0.678 RESID 377 (V): C 179.952 179.952 176.567 3.385 RESID 377 (V): CA 61.031 61.031 64.121 -3.090 RESID 377 (V): CB 32.480 32.480 32.356 0.124 RESID 378 (F): N 131.660 131.660 116.254 15.406 RESID 378 (F): HA 3.900 3.900 4.084 -0.184 RESID 378 (F): CA 60.318 60.318 59.628 0.690 RESID 378 (F): CB 37.821 37.821 37.292 0.529 RESID 379 (Y): N 111.498 111.498 114.971 -3.473 RESID 379 (Y): HA 2.952 2.952 4.262 -1.310 RESID 379 (Y): C 173.354 173.354 175.704 -2.350 RESID 379 (Y): CA 60.642 60.642 58.359 2.283 RESID 379 (Y): CB 35.393 35.393 39.645 -4.252 RESID 380 (E): N 115.360 115.360 118.635 -3.275 RESID 380 (E): HA 5.070 5.070 4.294 0.776 RESID 380 (E): C 174.225 174.225 175.628 -1.403 RESID 380 (E): CA 58.376 58.376 58.483 -0.107 RESID 380 (E): CB 32.156 32.156 31.126 1.030 RESID 381 (N): N 120.245 120.245 111.467 8.778 RESID 381 (N): HA 5.729 5.729 5.043 0.686 RESID 381 (N): C 172.133 172.133 172.838 -0.705 RESID 381 (N): CA 52.225 52.225 52.487 -0.262 RESID 381 (N): CB 42.105 42.105 40.293 1.812 RESID 382 (V): N 115.683 115.683 117.989 -2.306 RESID 382 (V): HA 4.890 4.890 5.198 -0.308 RESID 382 (V): C 174.072 174.072 174.269 -0.197 RESID 382 (V): CA 60.386 60.386 60.492 -0.106 RESID 382 (V): CB 35.425 35.425 34.619 0.806 RESID 383 (F): N 124.373 124.373 124.007 0.366 RESID 383 (F): HA 5.316 5.316 5.136 0.180 RESID 383 (F): C 174.592 174.592 174.329 0.263 RESID 383 (F): CA 57.388 57.388 55.862 1.526 RESID 383 (F): CB 45.087 45.087 43.814 1.273 RESID 384 (Q): N 121.774 121.774 118.911 2.863 RESID 384 (Q): HA 4.023 4.023 4.881 -0.858 RESID 384 (Q): C 174.408 174.408 175.942 -1.534 RESID 384 (Q): CA 54.694 54.694 54.033 0.661 RESID 384 (Q): CB 32.986 32.986 29.430 3.556 RESID 385 (D): N 127.342 127.342 128.192 -0.850 RESID 385 (D): HA 4.178 4.178 4.106 0.072 RESID 385 (D): C 176.394 176.394 176.337 0.057 RESID 385 (D): CA 58.135 58.135 57.563 0.572 RESID 385 (D): CB 39.226 39.226 39.548 -0.322 RESID 386 (S): N 118.793 118.793 114.802 3.991 RESID 386 (S): HA 4.606 4.606 4.605 0.001 RESID 386 (S): C 173.935 173.935 174.450 -0.515 RESID 386 (S): CA 58.700 58.700 58.477 0.223 RESID 386 (S): CB 63.999 63.999 65.011 -1.012 RESID 387 (I): N 125.125 125.125 123.900 1.225 RESID 387 (I): HA 4.063 4.063 4.440 -0.377 RESID 387 (I): C 175.248 175.248 174.421 0.827 RESID 387 (I): CA 61.372 61.372 60.731 0.641 RESID 387 (I): CB 38.327 38.327 39.303 -0.976 RESID 388 (L): N 130.240 130.240 128.809 1.431 RESID 388 (L): HA 3.715 3.715 4.340 -0.625 RESID 388 (L): C 176.058 176.058 176.202 -0.144 RESID 388 (L): CA 55.567 55.567 54.289 1.278 RESID 388 (L): CB 43.271 43.271 42.583 0.688 RESID 389 (L): N 128.636 128.636 127.608 1.028 RESID 389 (L): HA 4.123 4.123 4.099 0.024 RESID 389 (L): C 175.126 175.126 176.917 -1.791 RESID 389 (L): CA 55.222 55.222 56.678 -1.456 RESID 389 (L): CB 41.444 41.444 42.115 -0.671 RESID 390 (G): N 129.225 129.225 101.021 28.204 RESID 390 (G): C 171.140 171.140 171.792 -0.652 RESID 390 (G): CA 45.751 45.751 45.082 0.669 RESID 391 (N): N 119.735 119.735 116.926 2.809 RESID 391 (N): HA 5.819 5.819 5.261 0.558 RESID 391 (N): C 176.882 176.882 174.248 2.634 RESID 391 (N): CA 52.209 52.209 52.180 0.029 RESID 391 (N): CB 41.951 41.951 43.002 -1.051 RESID 392 (F): N 124.120 124.120 123.440 0.680 RESID 392 (F): HA 3.166 3.166 3.951 -0.785 RESID 392 (F): CA 61.613 61.613 60.234 1.379 RESID 392 (F): CB 38.630 38.630 38.996 -0.366 RESID 393 (A): N 129.822 129.822 129.792 0.030 RESID 393 (A): HA 4.312 4.312 4.336 -0.024 RESID 393 (A): C 175.936 175.936 175.811 0.125 RESID 393 (A): CA 52.993 52.993 52.274 0.719 RESID 393 (A): CB 21.700 21.700 20.593 1.107 RESID 394 (S): N 108.258 108.258 112.390 -4.132 RESID 394 (S): HA 4.256 4.256 4.399 -0.143 RESID 394 (S): C 170.972 170.972 171.679 -0.707 RESID 394 (S): CA 58.531 58.531 57.349 1.182 RESID 394 (S): CB 64.801 64.801 64.507 0.294 RESID 395 (Q): N 121.032 121.032 122.516 -1.484 RESID 395 (Q): HA 4.644 4.644 4.974 -0.331 RESID 395 (Q): CA 55.139 55.139 54.702 0.438 RESID 395 (Q): CB 31.832 31.832 31.365 0.467 RESID 396 (E): N 127.885 127.885 125.844 2.041 RESID 396 (E): HA 4.422 4.422 4.571 -0.149 RESID 396 (E): CA 57.405 57.405 55.318 2.087 RESID 396 (E): CB 32.480 32.480 30.722 1.758 RESID 397 (G): N 121.260 121.260 116.512 4.748 RESID 397 (G): C 174.332 174.332 174.479 -0.147 RESID 397 (G): CA 48.017 48.017 46.776 1.241 RESID 398 (N): N 127.206 127.206 124.136 3.070 RESID 398 (N): HA 4.915 4.915 4.928 -0.013 RESID 398 (N): C 172.835 172.835 174.273 -1.438 RESID 398 (N): CA 53.176 53.176 52.373 0.803 RESID 398 (N): CB 38.306 38.306 39.484 -1.178 RESID 399 (V): N 118.765 118.765 121.411 -2.646 RESID 399 (V): HA 4.924 4.924 4.679 0.245 RESID 399 (V): C 175.691 175.691 174.317 1.374 RESID 399 (V): CA 62.260 62.260 60.870 1.390 RESID 399 (V): CB 33.383 33.383 32.712 0.671 RESID 400 (L): N 129.723 129.723 129.200 0.523 RESID 400 (L): HA 5.022 5.022 4.888 0.134 RESID 400 (L): C 174.866 174.866 175.200 -0.334 RESID 400 (L): CA 55.301 55.301 53.777 1.524 RESID 400 (L): CB 45.099 45.099 44.343 0.756 RESID 401 (K): N 122.753 122.753 121.992 0.761 RESID 401 (K): HA 4.929 4.929 4.948 -0.019 RESID 401 (K): C 174.790 174.790 174.640 0.150 RESID 401 (K): CA 56.670 56.670 53.892 2.779 RESID 401 (K): CB 33.451 33.451 35.774 -2.323 RESID 402 (Y): N 124.527 124.527 124.019 0.508 RESID 402 (Y): HA 4.852 4.852 5.271 -0.419 RESID 402 (Y): C 175.264 175.264 174.684 0.580 RESID 402 (Y): CA 56.439 56.439 56.572 -0.133 RESID 402 (Y): CB 38.954 38.954 41.015 -2.061 RESID 403 (E): N 120.462 120.462 122.916 -2.454 RESID 403 (E): HA 4.969 4.969 4.786 0.183 RESID 403 (E): C 175.981 175.981 176.079 -0.098 RESID 403 (E): CA 54.957 54.957 54.469 0.488 RESID 403 (E): CB 35.114 35.114 33.923 1.191 RESID 404 (N): N 116.295 116.295 120.474 -4.179 RESID 404 (N): HA 4.048 4.048 4.496 -0.448 RESID 404 (N): C 175.416 175.416 174.099 1.317 RESID 404 (N): CA 55.073 55.073 53.837 1.236 RESID 404 (N): CB 36.965 36.965 37.359 -0.394 RESID 405 (G): N 104.077 104.077 106.900 -2.823 RESID 405 (G): C 172.713 172.713 173.595 -0.882 RESID 405 (G): CA 44.107 44.107 44.734 -0.627 RESID 406 (Q): N 117.883 117.883 119.835 -1.952 RESID 406 (Q): HA 4.373 4.373 4.501 -0.128 RESID 406 (Q): C 178.227 178.227 176.301 1.926 RESID 406 (Q): CA 57.489 57.489 55.340 2.149 RESID 406 (Q): CB 29.890 29.890 30.833 -0.943 RESID 407 (S): N 121.774 121.774 117.909 3.865 RESID 407 (S): HA 4.307 4.307 4.303 0.004 RESID 407 (S): C 174.775 174.775 175.518 -0.743 RESID 407 (S): CA 60.965 60.965 59.676 1.289 RESID 407 (S): CB 63.555 63.555 63.438 0.117 RESID 408 (C): N 122.264 122.264 125.258 -2.994 RESID 408 (C): HA 4.852 4.852 4.472 0.380 RESID 408 (C): C 178.776 178.776 174.467 4.309 RESID 408 (C): CA 55.139 55.139 58.776 -3.636 RESID 408 (C): CB 44.133 44.133 26.678 17.455 RESID 409 (A): N 115.865 115.865 122.692 -6.827 RESID 409 (A): HA 4.225 4.225 4.404 -0.179 RESID 409 (A): CA 52.869 52.869 51.619 1.250 RESID 409 (A): CB 60.310 60.310 19.264 41.046 RESID 410 (N): N 115.351 115.351 117.755 -2.404 RESID 410 (N): HA 4.683 4.683 4.591 0.092 RESID 410 (N): C 174.668 174.668 175.119 -0.451 RESID 410 (N): CA 53.516 53.516 53.212 0.304 RESID 410 (N): CB 38.955 38.955 38.408 0.547 RESID 411 (G): N 107.817 107.817 107.883 -0.066 RESID 411 (G): CA 45.750 45.750 45.336 0.414 RESID 412 (P): HA 4.530 4.530 4.726 -0.196 RESID 412 (P): C 176.562 176.562 177.086 -0.524 RESID 412 (P): CA 63.546 63.546 63.102 0.444 RESID 412 (P): CB 32.803 32.803 32.350 0.453 RESID 413 (H): N 114.518 114.518 119.688 -5.170 RESID 413 (H): HA 4.373 4.373 4.740 -0.367 RESID 413 (H): C 175.997 175.997 174.999 0.998 RESID 413 (H): CA 57.398 57.398 55.787 1.611 RESID 413 (H): CB 30.687 30.687 30.852 -0.166 RESID 414 (R): N 122.589 122.589 116.753 5.836 RESID 414 (R): HA 5.053 5.053 4.069 0.984 RESID 414 (R): C 173.981 173.981 173.890 0.091 RESID 414 (R): CA 56.751 56.751 57.081 -0.331 RESID 414 (R): CB 33.451 33.451 30.466 2.985 RESID 415 (S): N 111.423 111.423 116.329 -4.906 RESID 415 (S): HA 5.067 5.067 5.399 -0.332 RESID 415 (S): C 173.522 173.522 172.464 1.058 RESID 415 (S): CA 58.052 58.052 57.534 0.518 RESID 415 (S): CB 66.445 66.445 67.808 -1.363 RESID 416 (A): N 118.915 118.915 124.408 -5.493 RESID 416 (A): HA 5.700 5.700 5.447 0.253 RESID 416 (A): CA 50.931 50.931 50.821 0.110 RESID 416 (A): CB 21.821 21.821 22.902 -1.081 RESID 417 (I): N 124.237 124.237 125.119 -0.882 RESID 417 (I): HA 4.358 4.358 5.156 -0.798 RESID 417 (I): CA 60.965 60.965 58.624 2.341 RESID 417 (I): CB 38.954 38.954 41.498 -2.544 RESID 418 (V): N 131.353 131.353 131.315 0.038 RESID 418 (V): HA 5.224 5.224 4.680 0.544 RESID 418 (V): C 175.050 175.050 175.294 -0.244 RESID 418 (V): CA 60.965 60.965 61.406 -0.441 RESID 418 (V): CB 33.775 33.775 33.285 0.490 RESID 419 (T): N 124.310 124.310 124.850 -0.540 RESID 419 (T): HA 4.999 4.999 4.593 0.406 RESID 419 (T): C 173.889 173.889 173.113 0.776 RESID 419 (T): CA 62.260 62.260 61.623 0.637 RESID 419 (T): CB 70.005 70.005 69.220 0.785 RESID 420 (V): N 126.219 126.219 127.295 -1.076 RESID 420 (V): HA 4.608 4.608 4.747 -0.139 RESID 420 (V): C 174.836 174.836 175.593 -0.757 RESID 420 (V): CA 61.289 61.289 60.753 0.536 RESID 420 (V): CB 33.127 33.127 33.950 -0.823 RESID 421 (E): N 125.264 125.264 123.391 1.873 RESID 421 (E): HA 4.787 4.787 4.402 0.385 RESID 421 (E): C 175.157 175.157 176.328 -1.171 RESID 421 (E): CA 54.168 54.168 55.605 -1.438 RESID 421 (E): CB 33.451 33.451 30.300 3.151 RESID 422 (C): N 119.445 119.445 118.848 0.597 RESID 422 (C): HA 4.508 4.508 4.313 0.195 RESID 422 (C): C 174.637 174.637 173.596 1.041 RESID 422 (C): CA 57.084 57.084 59.500 -2.416 RESID 422 (C): CB 39.228 39.228 26.820 12.408 RESID 423 (G): N 114.615 114.615 109.358 5.257 RESID 423 (G): C 171.797 171.797 173.325 -1.528 RESID 423 (G): CA 45.074 45.074 44.679 0.395 RESID 424 (V): N 115.240 115.240 117.973 -2.733 RESID 424 (V): HA 4.009 4.009 4.061 -0.052 RESID 424 (V): C 175.829 175.829 175.589 0.240 RESID 424 (V): CA 64.257 64.257 63.866 0.391 RESID 424 (V): CB 32.480 32.480 32.422 0.058 RESID 425 (E): N 116.289 116.289 119.089 -2.800 RESID 425 (E): HA 4.572 4.572 4.521 0.051 RESID 425 (E): C 175.264 175.264 175.029 0.235 RESID 425 (E): CA 54.168 54.168 54.372 -0.204 RESID 425 (E): CB 33.775 33.775 33.204 0.571 RESID 426 (N): N 121.630 121.630 120.765 0.865 RESID 426 (N): HA 5.661 5.661 5.354 0.307 RESID 426 (N): C 176.165 176.165 174.634 1.531 RESID 426 (N): CA 53.593 53.593 52.728 0.864 RESID 426 (N): CB 38.542 38.542 38.959 -0.417 RESID 427 (E): N 123.287 123.287 121.953 1.334 RESID 427 (E): HA 4.748 4.748 4.779 -0.031 RESID 427 (E): C 175.706 175.706 174.578 1.128 RESID 427 (E): CA 55.642 55.642 54.526 1.116 RESID 427 (E): CB 34.673 34.673 33.839 0.834 RESID 428 (I): N 125.867 125.867 123.128 2.739 RESID 428 (I): HA 4.165 4.165 4.362 -0.197 RESID 428 (I): C 174.698 174.698 175.625 -0.927 RESID 428 (I): CA 62.584 62.584 61.445 1.139 RESID 428 (I): CB 38.650 38.650 38.453 0.198 RESID 429 (V): N 128.256 128.256 125.428 2.828 RESID 429 (V): HA 3.943 3.943 4.116 -0.173 RESID 429 (V): C 176.134 176.134 176.026 0.108 RESID 429 (V): CA 64.484 64.484 63.820 0.664 RESID 429 (V): CB 33.160 33.160 32.809 0.351 RESID 430 (S): N 110.016 110.016 112.118 -2.102 RESID 430 (S): HA 4.593 4.593 4.724 -0.131 RESID 430 (S): C 172.194 172.194 172.057 0.137 RESID 430 (S): CA 57.728 57.728 57.418 0.310 RESID 430 (S): CB 65.150 65.150 66.393 -1.243 RESID 431 (V): N 120.091 120.091 121.577 -1.486 RESID 431 (V): HA 4.584 4.584 5.235 -0.651 RESID 431 (V): C 174.065 174.065 174.499 -0.434 RESID 431 (V): CA 62.260 62.260 60.775 1.485 RESID 431 (V): CB 35.425 35.425 34.345 1.080 RESID 432 (L): N 129.080 129.080 127.619 1.461 RESID 432 (L): HA 4.713 4.713 4.813 -0.100 RESID 432 (L): C 174.943 174.943 174.915 0.028 RESID 432 (L): CA 53.973 53.973 53.793 0.180 RESID 432 (L): CB 46.447 46.447 46.703 -0.256 RESID 433 (E): N 127.939 127.939 127.715 0.224 RESID 433 (E): HA 4.295 4.295 4.374 -0.079 RESID 433 (E): C 175.172 175.172 175.324 -0.152 RESID 433 (E): CA 55.187 55.187 55.847 -0.660 RESID 433 (E): CB 29.729 29.729 28.624 1.105 RESID 434 (A): N 131.855 131.855 129.628 2.227 RESID 434 (A): HA 4.324 4.324 4.464 -0.140 RESID 434 (A): C 177.646 177.646 177.820 -0.174 RESID 434 (A): CA 53.214 53.214 52.863 0.351 RESID 434 (A): CB 19.383 19.383 20.021 -0.638 RESID 435 (Q): N 116.818 116.818 118.213 -1.395 RESID 435 (Q): HA 4.295 4.295 4.564 -0.269 RESID 435 (Q): C 175.019 175.019 175.037 -0.018 RESID 435 (Q): CA 55.463 55.463 53.902 1.561 RESID 435 (Q): CB 30.537 30.537 30.639 -0.102 RESID 436 (K): N 118.595 118.595 120.597 -2.002 RESID 436 (K): HA 3.819 3.819 4.083 -0.264 RESID 436 (K): C 176.882 176.882 175.973 0.909 RESID 436 (K): CA 57.820 57.820 57.110 0.710 RESID 436 (K): CB 31.185 31.185 29.521 1.664 RESID 437 (C): N 114.157 114.157 116.081 -1.924 RESID 437 (C): HA 4.001 4.001 4.328 -0.327 RESID 437 (C): C 171.491 171.491 174.420 -2.929 RESID 437 (C): CA 57.722 57.722 59.438 -1.716 RESID 437 (C): CB 42.191 42.191 24.736 17.455 RESID 438 (E): N 119.683 119.683 119.889 -0.206 RESID 438 (E): HA 4.861 4.861 5.109 -0.248 RESID 438 (E): C 174.943 174.943 175.601 -0.658 RESID 438 (E): CA 55.463 55.463 54.510 0.953 RESID 438 (E): CB 32.156 32.156 32.562 -0.406 RESID 439 (Y): N 123.930 123.930 125.957 -2.027 RESID 439 (Y): HA 4.941 4.941 4.792 0.149 RESID 439 (Y): C 174.805 174.805 175.377 -0.572 RESID 439 (Y): CA 57.917 57.917 57.493 0.424 RESID 439 (Y): CB 40.249 40.249 39.346 0.903 RESID 440 (L): N 124.756 124.756 125.548 -0.792 RESID 440 (L): HA 5.116 5.116 4.654 0.462 RESID 440 (L): C 176.623 176.623 176.481 0.142 RESID 440 (L): CA 54.163 54.163 54.945 -0.782 RESID 440 (L): CB 42.191 42.191 41.725 0.466 RESID 441 (I): N 127.740 127.740 125.380 2.360 RESID 441 (I): HA 4.883 4.883 4.540 0.343 RESID 441 (I): C 173.828 173.828 174.657 -0.829 RESID 441 (I): CA 60.537 60.537 60.385 0.152 RESID 441 (I): CB 40.799 40.799 39.813 0.986 RESID 442 (K): N 128.166 128.166 128.907 -0.741 RESID 442 (K): HA 5.131 5.131 5.031 0.100 RESID 442 (K): C 175.874 175.874 174.560 1.314 RESID 442 (K): CA 55.301 55.301 54.630 0.671 RESID 442 (K): CB 33.383 33.383 34.282 -0.899 RESID 443 (M): N 123.613 123.613 124.627 -1.014 RESID 443 (M): HA 5.476 5.476 5.555 -0.079 RESID 443 (M): C 175.233 175.233 174.526 0.707 RESID 443 (M): CA 54.804 54.804 54.147 0.657 RESID 443 (M): CB 39.200 39.200 38.296 0.904 RESID 444 (K): N 119.622 119.622 119.228 0.394 RESID 444 (K): HA 5.511 5.511 4.616 0.895 RESID 444 (K): C 176.424 176.424 173.452 2.972 RESID 444 (K): CA 54.168 54.168 55.931 -1.763 RESID 444 (K): CB 37.015 37.015 35.380 1.635 RESID 445 (S): N 109.744 109.744 115.082 -5.338 RESID 445 (S): HA 4.961 4.961 4.998 -0.037 RESID 445 (S): CA 56.110 56.110 55.101 1.009 RESID 445 (S): CB 66.445 66.445 66.520 -0.075 RESID 446 (P): HA 5.080 5.080 4.438 0.642 RESID 446 (P): CA 64.664 64.664 64.937 -0.273 RESID 446 (P): CB 31.832 31.832 31.931 -0.099 RESID 447 (A): N 120.167 120.167 118.777 1.390 RESID 447 (A): HA 4.285 4.285 4.167 0.118 RESID 447 (A): C 177.646 177.646 177.626 0.020 RESID 447 (A): CA 52.873 52.873 53.131 -0.258 RESID 447 (A): CB 19.879 19.879 18.017 1.862 RESID 448 (A): N 116.723 116.723 118.637 -1.914 RESID 448 (A): HA 3.944 3.944 4.464 -0.520 RESID 448 (A): C 176.714 176.714 177.464 -0.750 RESID 448 (A): CA 58.052 58.052 52.607 5.445 RESID 448 (A): CB 18.908 18.908 19.432 -0.524 RESID 449 (C): N 117.982 117.982 120.069 -2.087 RESID 449 (C): HA 4.752 4.752 4.325 0.427 RESID 449 (C): C 173.782 173.782 174.139 -0.357 RESID 449 (C): CA 55.786 55.786 60.740 -4.955 RESID 449 (C): CB 42.838 42.838 24.558 18.280 N HA C CA CB H RESID 360 (I): ----- 0.441 ----- 0.090 0.887 ----- RESID 362 (G): 3.245 ----- 0.721 0.051 ----- ----- RESID 363 (M): 1.885 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.205 ----- ----- ----- RESID 365 (T): 0.024 0.278 -1.841 -1.044 1.006 ----- RESID 366 (K): 0.369 0.228 -0.197 -0.120 1.229 ----- RESID 367 (R): -0.860 -0.044 0.336 2.201 0.798 ----- RESID 368 (E): 4.221 0.324 0.130 0.576 -0.553 ----- RESID 369 (I): 2.973 0.228 0.579 1.722 2.647 ----- RESID 370 (G): 0.364 ----- 0.034 1.884 ----- ----- RESID 371 (G): 0.129 ----- -0.678 -0.082 ----- ----- RESID 372 (Y): 1.186 -0.335 -0.273 1.806 3.051 ----- RESID 373 (T): -1.321 -0.100 1.321 0.550 -0.111 ----- RESID 374 (Y): 1.819 -0.219 -1.109 0.386 0.673 ----- RESID 375 (K): -3.091 -0.213 0.232 0.237 0.936 ----- RESID 376 (V): -0.846 -0.169 -1.011 0.889 1.816 ----- RESID 377 (V): -1.235 0.678 3.385 -3.090 0.124 ----- RESID 378 (F): 15.406 -0.184 ----- 0.690 0.529 ----- RESID 379 (Y): -3.473 -1.310 -2.350 2.283 -4.252 ----- RESID 380 (E): -3.275 0.776 -1.403 -0.107 1.030 ----- RESID 381 (N): 8.778 0.686 -0.705 -0.262 1.812 ----- RESID 382 (V): -2.306 -0.308 -0.197 -0.106 0.806 ----- RESID 383 (F): 0.366 0.180 0.263 1.526 1.273 ----- RESID 384 (Q): 2.863 -0.858 -1.534 0.661 3.556 ----- RESID 385 (D): -0.850 0.072 0.057 0.572 -0.322 ----- RESID 386 (S): 3.991 0.001 -0.515 0.223 -1.012 ----- RESID 387 (I): 1.225 -0.377 0.827 0.641 -0.976 ----- RESID 388 (L): 1.431 -0.625 -0.144 1.278 0.688 ----- RESID 389 (L): 1.028 0.024 -1.791 -1.456 -0.671 ----- RESID 390 (G): 28.204 ----- -0.652 0.669 ----- ----- RESID 391 (N): 2.809 0.558 2.634 0.029 -1.051 ----- RESID 392 (F): 0.680 -0.785 ----- 1.379 -0.366 ----- RESID 393 (A): 0.030 -0.024 0.125 0.719 1.107 ----- RESID 394 (S): -4.132 -0.143 -0.707 1.182 0.294 ----- RESID 395 (Q): -1.484 -0.331 ----- 0.438 0.467 ----- RESID 396 (E): 2.041 -0.149 ----- 2.087 1.758 ----- RESID 397 (G): 4.748 ----- -0.147 1.241 ----- ----- RESID 398 (N): 3.070 -0.013 -1.438 0.803 -1.178 ----- RESID 399 (V): -2.646 0.245 1.374 1.390 0.671 ----- RESID 400 (L): 0.523 0.134 -0.334 1.524 0.756 ----- RESID 401 (K): 0.761 -0.019 0.150 2.779 -2.323 ----- RESID 402 (Y): 0.508 -0.419 0.580 -0.133 -2.061 ----- RESID 403 (E): -2.454 0.183 -0.098 0.488 1.191 ----- RESID 404 (N): -4.179 -0.448 1.317 1.236 -0.394 ----- RESID 405 (G): -2.823 ----- -0.882 -0.627 ----- ----- RESID 406 (Q): -1.952 -0.128 1.926 2.149 -0.943 ----- RESID 407 (S): 3.865 0.004 -0.743 1.289 0.117 ----- RESID 408 (C): -2.994 0.380 4.309 -3.636 17.455 ----- RESID 409 (A): -6.827 -0.179 ----- 1.250 41.046 ----- RESID 410 (N): -2.404 0.092 -0.451 0.304 0.547 ----- RESID 411 (G): -0.066 ----- ----- 0.414 ----- ----- RESID 412 (P): ----- -0.196 -0.524 0.444 0.453 ----- RESID 413 (H): -5.170 -0.367 0.998 1.611 -0.166 ----- RESID 414 (R): 5.836 0.984 0.091 -0.331 2.985 ----- RESID 415 (S): -4.906 -0.332 1.058 0.518 -1.363 ----- RESID 416 (A): -5.493 0.253 ----- 0.110 -1.081 ----- RESID 417 (I): -0.882 -0.798 ----- 2.341 -2.544 ----- RESID 418 (V): 0.038 0.544 -0.244 -0.441 0.490 ----- RESID 419 (T): -0.540 0.406 0.776 0.637 0.785 ----- RESID 420 (V): -1.076 -0.139 -0.757 0.536 -0.823 ----- RESID 421 (E): 1.873 0.385 -1.171 -1.438 3.151 ----- RESID 422 (C): 0.597 0.195 1.041 -2.416 12.408 ----- RESID 423 (G): 5.257 ----- -1.528 0.395 ----- ----- RESID 424 (V): -2.733 -0.052 0.240 0.391 0.058 ----- RESID 425 (E): -2.800 0.051 0.235 -0.204 0.571 ----- RESID 426 (N): 0.865 0.307 1.531 0.864 -0.417 ----- RESID 427 (E): 1.334 -0.031 1.128 1.116 0.834 ----- RESID 428 (I): 2.739 -0.197 -0.927 1.139 0.198 ----- RESID 429 (V): 2.828 -0.173 0.108 0.664 0.351 ----- RESID 430 (S): -2.102 -0.131 0.137 0.310 -1.243 ----- RESID 431 (V): -1.486 -0.651 -0.434 1.485 1.080 ----- RESID 432 (L): 1.461 -0.100 0.028 0.180 -0.256 ----- RESID 433 (E): 0.224 -0.079 -0.152 -0.660 1.105 ----- RESID 434 (A): 2.227 -0.140 -0.174 0.351 -0.638 ----- RESID 435 (Q): -1.395 -0.269 -0.018 1.561 -0.102 ----- RESID 436 (K): -2.002 -0.264 0.909 0.710 1.664 ----- RESID 437 (C): -1.924 -0.327 -2.929 -1.716 17.455 ----- RESID 438 (E): -0.206 -0.248 -0.658 0.953 -0.406 ----- RESID 439 (Y): -2.027 0.149 -0.572 0.424 0.903 ----- RESID 440 (L): -0.792 0.462 0.142 -0.782 0.466 ----- RESID 441 (I): 2.360 0.343 -0.829 0.152 0.986 ----- RESID 442 (K): -0.741 0.100 1.314 0.671 -0.899 ----- RESID 443 (M): -1.014 -0.079 0.707 0.657 0.904 ----- RESID 444 (K): 0.394 0.895 2.972 -1.763 1.635 ----- RESID 445 (S): -5.338 -0.037 ----- 1.009 -0.075 ----- RESID 446 (P): ----- 0.642 ----- -0.273 -0.099 ----- RESID 447 (A): 1.390 0.118 0.020 -0.258 1.862 ----- RESID 448 (A): -1.914 -0.520 -0.750 5.445 -0.524 ----- RESID 449 (C): -2.087 0.427 -0.357 -4.955 18.280 ----- DATA CS_STAT_INFO N RMS: 4.429 ppm Count: 85 Average Difference: -0.378 +/- 4.439 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 88 Average Difference: 0.016 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 77 Average Difference: -0.030 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 88 Average Difference: -0.437 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 6.042 ppm Count: 80 Average Difference: -1.604 +/- 5.862 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.543 -0.037 RESID 359 (A): CA 51.578 51.578 50.952 0.626 RESID 359 (A): CB 18.908 18.908 20.979 -2.071 RESID 360 (I): HA 4.756 4.756 4.270 0.486 RESID 360 (I): CA 60.965 60.965 59.121 1.844 RESID 360 (I): CB 38.954 38.954 41.153 -2.199 RESID 362 (G): N 113.827 113.827 111.777 2.050 RESID 362 (G): C 174.372 174.372 173.545 0.827 RESID 362 (G): CA 45.751 45.751 44.894 0.857 RESID 363 (M): N 121.177 121.177 121.058 0.119 RESID 364 (E): C 175.822 175.822 176.099 -0.277 RESID 365 (T): N 121.793 121.793 123.076 -1.283 RESID 365 (T): HA 4.575 4.575 4.604 -0.029 RESID 365 (T): C 172.171 172.171 173.158 -0.987 RESID 365 (T): CA 62.890 62.890 62.224 0.666 RESID 365 (T): CB 70.786 70.786 70.558 0.228 RESID 366 (K): N 125.333 125.333 122.659 2.674 RESID 366 (K): HA 5.860 5.860 5.680 0.180 RESID 366 (K): C 176.078 176.078 175.242 0.836 RESID 366 (K): CA 54.618 54.618 54.657 -0.039 RESID 366 (K): CB 37.335 37.335 36.188 1.147 RESID 367 (R): N 121.286 121.286 122.595 -1.309 RESID 367 (R): HA 4.470 4.470 4.567 -0.098 RESID 367 (R): C 174.065 174.065 174.150 -0.085 RESID 367 (R): CA 57.464 57.464 55.525 1.939 RESID 367 (R): CB 35.582 35.582 34.721 0.861 RESID 368 (E): N 129.225 129.225 126.283 2.942 RESID 368 (E): HA 5.389 5.389 4.791 0.598 RESID 368 (E): C 175.754 175.754 175.503 0.251 RESID 368 (E): CA 55.946 55.946 55.760 0.186 RESID 368 (E): CB 29.944 29.944 29.780 0.164 RESID 369 (I): N 128.084 128.084 124.218 3.866 RESID 369 (I): HA 4.444 4.444 4.231 0.213 RESID 369 (I): C 177.085 177.085 176.358 0.727 RESID 369 (I): CA 61.613 61.613 60.309 1.304 RESID 369 (I): CB 42.191 42.191 39.971 2.220 RESID 370 (G): N 116.805 116.805 115.789 1.016 RESID 370 (G): C 175.037 175.037 174.901 0.136 RESID 370 (G): CA 47.351 47.351 45.201 2.150 RESID 371 (G): N 105.788 105.788 105.173 0.615 RESID 371 (G): C 173.492 173.492 173.511 -0.019 RESID 371 (G): CA 44.752 44.752 44.855 -0.103 RESID 372 (Y): N 118.749 118.749 117.319 1.430 RESID 372 (Y): HA 4.893 4.893 4.892 0.001 RESID 372 (Y): C 174.592 174.592 174.531 0.061 RESID 372 (Y): CA 56.434 56.434 54.448 1.986 RESID 372 (Y): CB 42.516 42.516 38.905 3.611 RESID 373 (T): N 118.170 118.170 120.562 -2.392 RESID 373 (T): HA 4.563 4.563 4.452 0.111 RESID 373 (T): C 175.141 175.141 174.153 0.988 RESID 373 (T): CA 63.555 63.555 64.434 -0.879 RESID 373 (T): CB 68.637 68.637 68.398 0.239 RESID 374 (Y): N 130.644 130.644 129.644 1.000 RESID 374 (Y): HA 5.183 5.183 5.279 -0.096 RESID 374 (Y): C 174.317 174.317 175.291 -0.974 RESID 374 (Y): CA 58.376 58.376 58.257 0.119 RESID 374 (Y): CB 40.563 40.563 39.458 1.105 RESID 375 (K): N 121.820 121.820 125.481 -3.661 RESID 375 (K): HA 5.198 5.198 5.359 -0.161 RESID 375 (K): C 174.897 174.897 174.970 -0.073 RESID 375 (K): CA 54.815 54.815 54.726 0.089 RESID 375 (K): CB 36.822 36.822 36.075 0.747 RESID 376 (V): N 126.333 126.333 127.959 -1.626 RESID 376 (V): HA 4.186 4.186 4.529 -0.343 RESID 376 (V): C 174.698 174.698 174.882 -0.184 RESID 376 (V): CA 61.903 61.903 61.589 0.314 RESID 376 (V): CB 34.422 34.422 33.495 0.927 RESID 377 (V): N 127.415 127.415 127.420 -0.005 RESID 377 (V): HA 4.886 4.886 4.411 0.475 RESID 377 (V): C 179.952 179.952 177.129 2.823 RESID 377 (V): CA 61.031 61.031 63.364 -2.333 RESID 377 (V): CB 32.480 32.480 32.030 0.450 RESID 378 (F): N 131.660 131.660 119.662 11.998 RESID 378 (F): HA 3.900 3.900 4.041 -0.141 RESID 378 (F): CA 60.318 60.318 61.946 -1.628 RESID 378 (F): CB 37.821 37.821 37.382 0.439 RESID 379 (Y): N 111.498 111.498 117.224 -5.726 RESID 379 (Y): HA 2.952 2.952 3.710 -0.758 RESID 379 (Y): C 173.354 173.354 175.857 -2.503 RESID 379 (Y): CA 60.642 60.642 59.574 1.068 RESID 379 (Y): CB 35.393 35.393 38.204 -2.811 RESID 380 (E): N 115.360 115.360 116.120 -0.760 RESID 380 (E): HA 5.070 5.070 4.478 0.592 RESID 380 (E): C 174.225 174.225 175.375 -1.150 RESID 380 (E): CA 58.376 58.376 57.391 0.985 RESID 380 (E): CB 32.156 32.156 32.038 0.118 RESID 381 (N): N 120.245 120.245 112.560 7.685 RESID 381 (N): HA 5.729 5.729 4.663 1.066 RESID 381 (N): C 172.133 172.133 172.673 -0.540 RESID 381 (N): CA 52.225 52.225 52.666 -0.441 RESID 381 (N): CB 42.105 42.105 39.457 2.648 RESID 382 (V): N 115.683 115.683 118.036 -2.353 RESID 382 (V): HA 4.890 4.890 5.145 -0.255 RESID 382 (V): C 174.072 174.072 174.226 -0.154 RESID 382 (V): CA 60.386 60.386 60.402 -0.016 RESID 382 (V): CB 35.425 35.425 34.368 1.056 RESID 383 (F): N 124.373 124.373 124.842 -0.469 RESID 383 (F): HA 5.316 5.316 5.196 0.120 RESID 383 (F): C 174.592 174.592 174.473 0.119 RESID 383 (F): CA 57.388 57.388 55.679 1.709 RESID 383 (F): CB 45.087 45.087 43.572 1.515 RESID 384 (Q): N 121.774 121.774 120.210 1.564 RESID 384 (Q): HA 4.023 4.023 4.658 -0.635 RESID 384 (Q): C 174.408 174.408 175.863 -1.455 RESID 384 (Q): CA 54.694 54.694 54.737 -0.043 RESID 384 (Q): CB 32.986 32.986 29.238 3.748 RESID 385 (D): N 127.342 127.342 127.756 -0.414 RESID 385 (D): HA 4.178 4.178 4.157 0.021 RESID 385 (D): C 176.394 176.394 175.677 0.717 RESID 385 (D): CA 58.135 58.135 57.321 0.814 RESID 385 (D): CB 39.226 39.226 40.261 -1.035 RESID 386 (S): N 118.793 118.793 113.411 5.382 RESID 386 (S): HA 4.606 4.606 4.526 0.080 RESID 386 (S): C 173.935 173.935 173.781 0.154 RESID 386 (S): CA 58.700 58.700 57.694 1.006 RESID 386 (S): CB 63.999 63.999 64.914 -0.915 RESID 387 (I): N 125.125 125.125 124.773 0.352 RESID 387 (I): HA 4.063 4.063 4.275 -0.212 RESID 387 (I): C 175.248 175.248 174.684 0.564 RESID 387 (I): CA 61.372 61.372 59.215 2.157 RESID 387 (I): CB 38.327 38.327 37.455 0.872 RESID 388 (L): N 130.240 130.240 130.477 -0.237 RESID 388 (L): HA 3.715 3.715 4.541 -0.826 RESID 388 (L): C 176.058 176.058 176.485 -0.427 RESID 388 (L): CA 55.567 55.567 54.878 0.689 RESID 388 (L): CB 43.271 43.271 42.112 1.159 RESID 389 (L): N 128.636 128.636 128.163 0.473 RESID 389 (L): HA 4.123 4.123 4.202 -0.079 RESID 389 (L): C 175.126 175.126 177.337 -2.211 RESID 389 (L): CA 55.222 55.222 56.971 -1.749 RESID 389 (L): CB 41.444 41.444 42.076 -0.632 RESID 390 (G): N 129.225 129.225 101.645 27.580 RESID 390 (G): C 171.140 171.140 171.710 -0.570 RESID 390 (G): CA 45.751 45.751 45.166 0.585 RESID 391 (N): N 119.735 119.735 116.767 2.968 RESID 391 (N): HA 5.819 5.819 5.324 0.495 RESID 391 (N): C 176.882 176.882 174.139 2.743 RESID 391 (N): CA 52.209 52.209 52.255 -0.046 RESID 391 (N): CB 41.951 41.951 43.113 -1.162 RESID 392 (F): N 124.120 124.120 123.108 1.012 RESID 392 (F): HA 3.166 3.166 4.090 -0.924 RESID 392 (F): CA 61.613 61.613 60.073 1.540 RESID 392 (F): CB 38.630 38.630 39.036 -0.406 RESID 393 (A): N 129.822 129.822 130.690 -0.868 RESID 393 (A): HA 4.312 4.312 4.432 -0.120 RESID 393 (A): C 175.936 175.936 175.795 0.141 RESID 393 (A): CA 52.993 52.993 51.682 1.311 RESID 393 (A): CB 21.700 21.700 21.012 0.688 RESID 394 (S): N 108.258 108.258 114.221 -5.963 RESID 394 (S): HA 4.256 4.256 4.403 -0.147 RESID 394 (S): C 170.972 170.972 171.947 -0.975 RESID 394 (S): CA 58.531 58.531 56.925 1.606 RESID 394 (S): CB 64.801 64.801 64.164 0.637 RESID 395 (Q): N 121.032 121.032 124.853 -3.821 RESID 395 (Q): HA 4.644 4.644 4.828 -0.184 RESID 395 (Q): CA 55.139 55.139 54.410 0.729 RESID 395 (Q): CB 31.832 31.832 31.293 0.539 RESID 396 (E): N 127.885 127.885 125.432 2.453 RESID 396 (E): HA 4.422 4.422 4.620 -0.198 RESID 396 (E): CA 57.405 57.405 55.307 2.098 RESID 396 (E): CB 32.480 32.480 30.606 1.874 RESID 397 (G): N 121.260 121.260 117.498 3.762 RESID 397 (G): C 174.332 174.332 174.711 -0.379 RESID 397 (G): CA 48.017 48.017 46.941 1.076 RESID 398 (N): N 127.206 127.206 123.276 3.930 RESID 398 (N): HA 4.915 4.915 4.896 0.019 RESID 398 (N): C 172.835 172.835 174.701 -1.866 RESID 398 (N): CA 53.176 53.176 53.227 -0.051 RESID 398 (N): CB 38.306 38.306 40.222 -1.916 RESID 399 (V): N 118.765 118.765 120.897 -2.132 RESID 399 (V): HA 4.924 4.924 4.578 0.346 RESID 399 (V): C 175.691 175.691 174.148 1.543 RESID 399 (V): CA 62.260 62.260 60.684 1.576 RESID 399 (V): CB 33.383 33.383 33.076 0.307 RESID 400 (L): N 129.723 129.723 128.110 1.613 RESID 400 (L): HA 5.022 5.022 4.855 0.167 RESID 400 (L): C 174.866 174.866 175.097 -0.231 RESID 400 (L): CA 55.301 55.301 53.620 1.681 RESID 400 (L): CB 45.099 45.099 44.874 0.225 RESID 401 (K): N 122.753 122.753 121.644 1.109 RESID 401 (K): HA 4.929 4.929 4.898 0.031 RESID 401 (K): C 174.790 174.790 174.756 0.034 RESID 401 (K): CA 56.670 56.670 53.614 3.056 RESID 401 (K): CB 33.451 33.451 35.949 -2.498 RESID 402 (Y): N 124.527 124.527 124.074 0.453 RESID 402 (Y): HA 4.852 4.852 5.184 -0.332 RESID 402 (Y): C 175.264 175.264 175.597 -0.333 RESID 402 (Y): CA 56.439 56.439 56.746 -0.307 RESID 402 (Y): CB 38.954 38.954 39.770 -0.816 RESID 403 (E): N 120.462 120.462 123.213 -2.751 RESID 403 (E): HA 4.969 4.969 4.739 0.230 RESID 403 (E): C 175.981 175.981 176.390 -0.409 RESID 403 (E): CA 54.957 54.957 54.385 0.572 RESID 403 (E): CB 35.114 35.114 33.109 2.005 RESID 404 (N): N 116.295 116.295 116.207 0.088 RESID 404 (N): HA 4.048 4.048 4.368 -0.320 RESID 404 (N): C 175.416 175.416 174.858 0.558 RESID 404 (N): CA 55.073 55.073 54.357 0.716 RESID 404 (N): CB 36.965 36.965 36.705 0.260 RESID 405 (G): N 104.077 104.077 107.127 -3.050 RESID 405 (G): C 172.713 172.713 174.190 -1.477 RESID 405 (G): CA 44.107 44.107 44.783 -0.676 RESID 406 (Q): N 117.883 117.883 119.646 -1.763 RESID 406 (Q): HA 4.373 4.373 4.427 -0.054 RESID 406 (Q): C 178.227 178.227 176.486 1.741 RESID 406 (Q): CA 57.489 57.489 55.152 2.337 RESID 406 (Q): CB 29.890 29.890 30.320 -0.430 RESID 407 (S): N 121.774 121.774 117.434 4.340 RESID 407 (S): HA 4.307 4.307 4.189 0.118 RESID 407 (S): C 174.775 174.775 174.872 -0.097 RESID 407 (S): CA 60.965 60.965 59.417 1.548 RESID 407 (S): CB 63.555 63.555 63.821 -0.266 RESID 408 (C): N 122.264 122.264 126.104 -3.840 RESID 408 (C): HA 4.852 4.852 4.399 0.453 RESID 408 (C): C 178.776 178.776 174.810 3.966 RESID 408 (C): CA 55.139 55.139 57.940 -2.801 RESID 408 (C): CB 44.133 44.133 26.369 17.764 RESID 409 (A): N 115.865 115.865 123.744 -7.879 RESID 409 (A): HA 4.225 4.225 3.938 0.287 RESID 409 (A): CA 52.869 52.869 52.985 -0.116 RESID 409 (A): CB 60.310 60.310 16.944 43.366 RESID 410 (N): N 115.351 115.351 116.420 -1.069 RESID 410 (N): HA 4.683 4.683 4.675 0.008 RESID 410 (N): C 174.668 174.668 175.413 -0.745 RESID 410 (N): CA 53.516 53.516 53.882 -0.366 RESID 410 (N): CB 38.955 38.955 38.988 -0.033 RESID 411 (G): N 107.817 107.817 110.162 -2.345 RESID 411 (G): CA 45.750 45.750 45.157 0.593 RESID 412 (P): HA 4.530 4.530 4.600 -0.070 RESID 412 (P): C 176.562 176.562 176.024 0.538 RESID 412 (P): CA 63.546 63.546 62.263 1.283 RESID 412 (P): CB 32.803 32.803 32.105 0.698 RESID 413 (H): N 114.518 114.518 116.979 -2.461 RESID 413 (H): HA 4.373 4.373 4.605 -0.232 RESID 413 (H): C 175.997 175.997 175.297 0.700 RESID 413 (H): CA 57.398 57.398 55.975 1.423 RESID 413 (H): CB 30.687 30.687 31.022 -0.335 RESID 414 (R): N 122.589 122.589 122.450 0.139 RESID 414 (R): HA 5.053 5.053 4.358 0.695 RESID 414 (R): C 173.981 173.981 175.409 -1.428 RESID 414 (R): CA 56.751 56.751 56.770 -0.019 RESID 414 (R): CB 33.451 33.451 31.280 2.171 RESID 415 (S): N 111.423 111.423 118.219 -6.796 RESID 415 (S): HA 5.067 5.067 5.401 -0.334 RESID 415 (S): C 173.522 173.522 172.619 0.903 RESID 415 (S): CA 58.052 58.052 57.356 0.696 RESID 415 (S): CB 66.445 66.445 67.421 -0.976 RESID 416 (A): N 118.915 118.915 122.019 -3.104 RESID 416 (A): HA 5.700 5.700 5.295 0.405 RESID 416 (A): CA 50.931 50.931 51.030 -0.099 RESID 416 (A): CB 21.821 21.821 22.825 -1.004 RESID 417 (I): N 124.237 124.237 124.922 -0.685 RESID 417 (I): HA 4.358 4.358 5.019 -0.661 RESID 417 (I): CA 60.965 60.965 59.051 1.914 RESID 417 (I): CB 38.954 38.954 42.439 -3.485 RESID 418 (V): N 131.353 131.353 130.885 0.468 RESID 418 (V): HA 5.224 5.224 5.207 0.017 RESID 418 (V): C 175.050 175.050 174.693 0.357 RESID 418 (V): CA 60.965 60.965 60.245 0.720 RESID 418 (V): CB 33.775 33.775 35.248 -1.472 RESID 419 (T): N 124.310 124.310 126.620 -2.310 RESID 419 (T): HA 4.999 4.999 4.644 0.355 RESID 419 (T): C 173.889 173.889 173.212 0.677 RESID 419 (T): CA 62.260 62.260 61.819 0.441 RESID 419 (T): CB 70.005 70.005 69.901 0.104 RESID 420 (V): N 126.219 126.219 127.406 -1.187 RESID 420 (V): HA 4.608 4.608 4.877 -0.269 RESID 420 (V): C 174.836 174.836 176.479 -1.643 RESID 420 (V): CA 61.289 61.289 60.100 1.189 RESID 420 (V): CB 33.127 33.127 32.888 0.239 RESID 421 (E): N 125.264 125.264 124.938 0.326 RESID 421 (E): HA 4.787 4.787 4.468 0.319 RESID 421 (E): C 175.157 175.157 176.037 -0.880 RESID 421 (E): CA 54.168 54.168 55.413 -1.245 RESID 421 (E): CB 33.451 33.451 29.778 3.673 RESID 422 (C): N 119.445 119.445 118.991 0.454 RESID 422 (C): HA 4.508 4.508 4.323 0.185 RESID 422 (C): C 174.637 174.637 173.580 1.057 RESID 422 (C): CA 57.084 57.084 59.665 -2.581 RESID 422 (C): CB 39.228 39.228 26.796 12.432 RESID 423 (G): N 114.615 114.615 110.132 4.483 RESID 423 (G): C 171.797 171.797 173.292 -1.495 RESID 423 (G): CA 45.074 45.074 44.746 0.328 RESID 424 (V): N 115.240 115.240 117.658 -2.418 RESID 424 (V): HA 4.009 4.009 4.094 -0.085 RESID 424 (V): C 175.829 175.829 175.569 0.260 RESID 424 (V): CA 64.257 64.257 63.576 0.681 RESID 424 (V): CB 32.480 32.480 32.508 -0.028 RESID 425 (E): N 116.289 116.289 118.923 -2.634 RESID 425 (E): HA 4.572 4.572 4.496 0.076 RESID 425 (E): C 175.264 175.264 175.013 0.251 RESID 425 (E): CA 54.168 54.168 54.428 -0.260 RESID 425 (E): CB 33.775 33.775 32.931 0.844 RESID 426 (N): N 121.630 121.630 121.477 0.153 RESID 426 (N): HA 5.661 5.661 5.286 0.375 RESID 426 (N): C 176.165 176.165 174.499 1.666 RESID 426 (N): CA 53.593 53.593 53.896 -0.303 RESID 426 (N): CB 38.542 38.542 38.941 -0.399 RESID 427 (E): N 123.287 123.287 122.908 0.379 RESID 427 (E): HA 4.748 4.748 4.639 0.109 RESID 427 (E): C 175.706 175.706 174.741 0.965 RESID 427 (E): CA 55.642 55.642 54.453 1.190 RESID 427 (E): CB 34.673 34.673 33.139 1.534 RESID 428 (I): N 125.867 125.867 123.286 2.581 RESID 428 (I): HA 4.165 4.165 4.213 -0.048 RESID 428 (I): C 174.698 174.698 175.892 -1.194 RESID 428 (I): CA 62.584 62.584 62.135 0.449 RESID 428 (I): CB 38.650 38.650 38.468 0.182 RESID 429 (V): N 128.256 128.256 126.613 1.643 RESID 429 (V): HA 3.943 3.943 4.133 -0.190 RESID 429 (V): C 176.134 176.134 175.837 0.297 RESID 429 (V): CA 64.484 64.484 62.920 1.564 RESID 429 (V): CB 33.160 33.160 32.654 0.506 RESID 430 (S): N 110.016 110.016 111.654 -1.638 RESID 430 (S): HA 4.593 4.593 4.539 0.054 RESID 430 (S): C 172.194 172.194 171.895 0.299 RESID 430 (S): CA 57.728 57.728 57.868 -0.140 RESID 430 (S): CB 65.150 65.150 65.574 -0.424 RESID 431 (V): N 120.091 120.091 123.550 -3.459 RESID 431 (V): HA 4.584 4.584 5.416 -0.832 RESID 431 (V): C 174.065 174.065 174.750 -0.685 RESID 431 (V): CA 62.260 62.260 60.853 1.407 RESID 431 (V): CB 35.425 35.425 34.783 0.642 RESID 432 (L): N 129.080 129.080 126.727 2.353 RESID 432 (L): HA 4.713 4.713 4.914 -0.201 RESID 432 (L): C 174.943 174.943 175.061 -0.118 RESID 432 (L): CA 53.973 53.973 53.665 0.308 RESID 432 (L): CB 46.447 46.447 47.050 -0.603 RESID 433 (E): N 127.939 127.939 128.043 -0.104 RESID 433 (E): HA 4.295 4.295 4.256 0.039 RESID 433 (E): C 175.172 175.172 175.675 -0.503 RESID 433 (E): CA 55.187 55.187 56.818 -1.631 RESID 433 (E): CB 29.729 29.729 29.654 0.075 RESID 434 (A): N 131.855 131.855 129.781 2.074 RESID 434 (A): HA 4.324 4.324 4.548 -0.224 RESID 434 (A): C 177.646 177.646 176.104 1.542 RESID 434 (A): CA 53.214 53.214 52.431 0.783 RESID 434 (A): CB 19.383 19.383 20.713 -1.330 RESID 435 (Q): N 116.818 116.818 118.615 -1.797 RESID 435 (Q): HA 4.295 4.295 4.548 -0.253 RESID 435 (Q): C 175.019 175.019 174.543 0.476 RESID 435 (Q): CA 55.463 55.463 54.227 1.236 RESID 435 (Q): CB 30.537 30.537 31.789 -1.252 RESID 436 (K): N 118.595 118.595 122.532 -3.937 RESID 436 (K): HA 3.819 3.819 4.045 -0.226 RESID 436 (K): C 176.882 176.882 175.843 1.039 RESID 436 (K): CA 57.820 57.820 57.206 0.614 RESID 436 (K): CB 31.185 31.185 29.620 1.565 RESID 437 (C): N 114.157 114.157 115.837 -1.680 RESID 437 (C): HA 4.001 4.001 3.864 0.137 RESID 437 (C): C 171.491 171.491 174.180 -2.689 RESID 437 (C): CA 57.722 57.722 59.578 -1.856 RESID 437 (C): CB 42.191 42.191 24.859 17.332 RESID 438 (E): N 119.683 119.683 119.788 -0.105 RESID 438 (E): HA 4.861 4.861 5.211 -0.350 RESID 438 (E): C 174.943 174.943 174.948 -0.005 RESID 438 (E): CA 55.463 55.463 54.260 1.203 RESID 438 (E): CB 32.156 32.156 32.543 -0.387 RESID 439 (Y): N 123.930 123.930 124.743 -0.813 RESID 439 (Y): HA 4.941 4.941 4.809 0.132 RESID 439 (Y): C 174.805 174.805 175.987 -1.182 RESID 439 (Y): CA 57.917 57.917 57.332 0.585 RESID 439 (Y): CB 40.249 40.249 39.640 0.609 RESID 440 (L): N 124.756 124.756 125.304 -0.548 RESID 440 (L): HA 5.116 5.116 4.580 0.536 RESID 440 (L): C 176.623 176.623 176.454 0.169 RESID 440 (L): CA 54.163 54.163 55.207 -1.044 RESID 440 (L): CB 42.191 42.191 41.265 0.926 RESID 441 (I): N 127.740 127.740 126.758 0.982 RESID 441 (I): HA 4.883 4.883 4.603 0.280 RESID 441 (I): C 173.828 173.828 174.969 -1.141 RESID 441 (I): CA 60.537 60.537 60.738 -0.201 RESID 441 (I): CB 40.799 40.799 39.272 1.527 RESID 442 (K): N 128.166 128.166 127.758 0.408 RESID 442 (K): HA 5.131 5.131 5.655 -0.524 RESID 442 (K): C 175.874 175.874 176.028 -0.154 RESID 442 (K): CA 55.301 55.301 54.903 0.398 RESID 442 (K): CB 33.383 33.383 35.129 -1.746 RESID 443 (M): N 123.613 123.613 122.144 1.469 RESID 443 (M): HA 5.476 5.476 5.425 0.051 RESID 443 (M): C 175.233 175.233 174.089 1.144 RESID 443 (M): CA 54.804 54.804 54.291 0.513 RESID 443 (M): CB 39.200 39.200 38.545 0.655 RESID 444 (K): N 119.622 119.622 118.252 1.370 RESID 444 (K): HA 5.511 5.511 4.881 0.630 RESID 444 (K): C 176.424 176.424 174.060 2.364 RESID 444 (K): CA 54.168 54.168 55.251 -1.083 RESID 444 (K): CB 37.015 37.015 35.577 1.438 RESID 445 (S): N 109.744 109.744 115.198 -5.454 RESID 445 (S): HA 4.961 4.961 5.048 -0.087 RESID 445 (S): CA 56.110 56.110 55.174 0.936 RESID 445 (S): CB 66.445 66.445 65.832 0.613 RESID 446 (P): HA 5.080 5.080 4.572 0.508 RESID 446 (P): CA 64.664 64.664 64.997 -0.333 RESID 446 (P): CB 31.832 31.832 31.782 0.050 RESID 447 (A): N 120.167 120.167 119.988 0.179 RESID 447 (A): HA 4.285 4.285 4.144 0.141 RESID 447 (A): C 177.646 177.646 178.301 -0.655 RESID 447 (A): CA 52.873 52.873 53.809 -0.937 RESID 447 (A): CB 19.879 19.879 18.126 1.753 RESID 448 (A): N 116.723 116.723 118.641 -1.918 RESID 448 (A): HA 3.944 3.944 4.213 -0.269 RESID 448 (A): C 176.714 176.714 177.389 -0.675 RESID 448 (A): CA 58.052 58.052 52.713 5.339 RESID 448 (A): CB 18.908 18.908 19.304 -0.396 RESID 449 (C): N 117.982 117.982 120.236 -2.254 RESID 449 (C): HA 4.752 4.752 4.308 0.444 RESID 449 (C): C 173.782 173.782 173.745 0.037 RESID 449 (C): CA 55.786 55.786 60.595 -4.809 RESID 449 (C): CB 42.838 42.838 25.044 17.794 N HA C CA CB H RESID 360 (I): ----- 0.486 ----- 1.844 -2.199 ----- RESID 362 (G): 2.050 ----- 0.827 0.857 ----- ----- RESID 363 (M): 0.119 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.277 ----- ----- ----- RESID 365 (T): -1.283 -0.029 -0.987 0.666 0.228 ----- RESID 366 (K): 2.674 0.180 0.836 -0.039 1.147 ----- RESID 367 (R): -1.309 -0.098 -0.085 1.939 0.861 ----- RESID 368 (E): 2.942 0.598 0.251 0.186 0.164 ----- RESID 369 (I): 3.866 0.213 0.727 1.304 2.220 ----- RESID 370 (G): 1.016 ----- 0.136 2.150 ----- ----- RESID 371 (G): 0.615 ----- -0.019 -0.103 ----- ----- RESID 372 (Y): 1.430 0.001 0.061 1.986 3.611 ----- RESID 373 (T): -2.392 0.111 0.988 -0.879 0.239 ----- RESID 374 (Y): 1.000 -0.096 -0.974 0.119 1.105 ----- RESID 375 (K): -3.661 -0.161 -0.073 0.089 0.747 ----- RESID 376 (V): -1.626 -0.343 -0.184 0.314 0.927 ----- RESID 377 (V): -0.005 0.475 2.823 -2.333 0.450 ----- RESID 378 (F): 11.998 -0.141 ----- -1.628 0.439 ----- RESID 379 (Y): -5.726 -0.758 -2.503 1.068 -2.811 ----- RESID 380 (E): -0.760 0.592 -1.150 0.985 0.118 ----- RESID 381 (N): 7.685 1.066 -0.540 -0.441 2.648 ----- RESID 382 (V): -2.353 -0.255 -0.154 -0.016 1.056 ----- RESID 383 (F): -0.469 0.120 0.119 1.709 1.515 ----- RESID 384 (Q): 1.564 -0.635 -1.455 -0.043 3.748 ----- RESID 385 (D): -0.414 0.021 0.717 0.814 -1.035 ----- RESID 386 (S): 5.382 0.080 0.154 1.006 -0.915 ----- RESID 387 (I): 0.352 -0.212 0.564 2.157 0.872 ----- RESID 388 (L): -0.237 -0.826 -0.427 0.689 1.159 ----- RESID 389 (L): 0.473 -0.079 -2.211 -1.749 -0.632 ----- RESID 390 (G): 27.580 ----- -0.570 0.585 ----- ----- RESID 391 (N): 2.968 0.495 2.743 -0.046 -1.162 ----- RESID 392 (F): 1.012 -0.924 ----- 1.540 -0.406 ----- RESID 393 (A): -0.868 -0.120 0.141 1.311 0.688 ----- RESID 394 (S): -5.963 -0.147 -0.975 1.606 0.637 ----- RESID 395 (Q): -3.821 -0.184 ----- 0.729 0.539 ----- RESID 396 (E): 2.453 -0.198 ----- 2.098 1.874 ----- RESID 397 (G): 3.762 ----- -0.379 1.076 ----- ----- RESID 398 (N): 3.930 0.019 -1.866 -0.051 -1.916 ----- RESID 399 (V): -2.132 0.346 1.543 1.576 0.307 ----- RESID 400 (L): 1.613 0.167 -0.231 1.681 0.225 ----- RESID 401 (K): 1.109 0.031 0.034 3.056 -2.498 ----- RESID 402 (Y): 0.453 -0.332 -0.333 -0.307 -0.816 ----- RESID 403 (E): -2.751 0.230 -0.409 0.572 2.005 ----- RESID 404 (N): 0.088 -0.320 0.558 0.716 0.260 ----- RESID 405 (G): -3.050 ----- -1.477 -0.676 ----- ----- RESID 406 (Q): -1.763 -0.054 1.741 2.337 -0.430 ----- RESID 407 (S): 4.340 0.118 -0.097 1.548 -0.266 ----- RESID 408 (C): -3.840 0.453 3.966 -2.801 17.764 ----- RESID 409 (A): -7.879 0.287 ----- -0.116 43.366 ----- RESID 410 (N): -1.069 0.008 -0.745 -0.366 -0.033 ----- RESID 411 (G): -2.345 ----- ----- 0.593 ----- ----- RESID 412 (P): ----- -0.070 0.538 1.283 0.698 ----- RESID 413 (H): -2.461 -0.232 0.700 1.423 -0.335 ----- RESID 414 (R): 0.139 0.695 -1.428 -0.019 2.171 ----- RESID 415 (S): -6.796 -0.334 0.903 0.696 -0.976 ----- RESID 416 (A): -3.104 0.405 ----- -0.099 -1.004 ----- RESID 417 (I): -0.685 -0.661 ----- 1.914 -3.485 ----- RESID 418 (V): 0.468 0.017 0.357 0.720 -1.472 ----- RESID 419 (T): -2.310 0.355 0.677 0.441 0.104 ----- RESID 420 (V): -1.187 -0.269 -1.643 1.189 0.239 ----- RESID 421 (E): 0.326 0.319 -0.880 -1.245 3.673 ----- RESID 422 (C): 0.454 0.185 1.057 -2.581 12.432 ----- RESID 423 (G): 4.483 ----- -1.495 0.328 ----- ----- RESID 424 (V): -2.418 -0.085 0.260 0.681 -0.028 ----- RESID 425 (E): -2.634 0.076 0.251 -0.260 0.844 ----- RESID 426 (N): 0.153 0.375 1.666 -0.303 -0.399 ----- RESID 427 (E): 0.379 0.109 0.965 1.190 1.534 ----- RESID 428 (I): 2.581 -0.048 -1.194 0.449 0.182 ----- RESID 429 (V): 1.643 -0.190 0.297 1.564 0.506 ----- RESID 430 (S): -1.638 0.054 0.299 -0.140 -0.424 ----- RESID 431 (V): -3.459 -0.832 -0.685 1.407 0.642 ----- RESID 432 (L): 2.353 -0.201 -0.118 0.308 -0.603 ----- RESID 433 (E): -0.104 0.039 -0.503 -1.631 0.075 ----- RESID 434 (A): 2.074 -0.224 1.542 0.783 -1.330 ----- RESID 435 (Q): -1.797 -0.253 0.476 1.236 -1.252 ----- RESID 436 (K): -3.937 -0.226 1.039 0.614 1.565 ----- RESID 437 (C): -1.680 0.137 -2.689 -1.856 17.332 ----- RESID 438 (E): -0.105 -0.350 -0.005 1.203 -0.387 ----- RESID 439 (Y): -0.813 0.132 -1.182 0.585 0.609 ----- RESID 440 (L): -0.548 0.536 0.169 -1.044 0.926 ----- RESID 441 (I): 0.982 0.280 -1.141 -0.201 1.527 ----- RESID 442 (K): 0.408 -0.524 -0.154 0.398 -1.746 ----- RESID 443 (M): 1.469 0.051 1.144 0.513 0.655 ----- RESID 444 (K): 1.370 0.630 2.364 -1.083 1.438 ----- RESID 445 (S): -5.454 -0.087 ----- 0.936 0.613 ----- RESID 446 (P): ----- 0.508 ----- -0.333 0.050 ----- RESID 447 (A): 0.179 0.141 -0.655 -0.937 1.753 ----- RESID 448 (A): -1.918 -0.269 -0.675 5.339 -0.396 ----- RESID 449 (C): -2.254 0.444 0.037 -4.809 17.794 ----- DATA CS_STAT_INFO N RMS: 4.242 ppm Count: 85 Average Difference: -0.128 +/- 4.265 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 88 Average Difference: -0.003 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 77 Average Difference: -0.014 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 88 Average Difference: -0.439 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 6.241 ppm Count: 80 Average Difference: -1.591 +/- 6.073 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.666 -0.160 RESID 359 (A): CA 51.578 51.578 51.106 0.472 RESID 359 (A): CB 18.908 18.908 21.235 -2.327 RESID 360 (I): HA 4.756 4.756 4.122 0.634 RESID 360 (I): CA 60.965 60.965 60.602 0.362 RESID 360 (I): CB 38.954 38.954 38.632 0.322 RESID 362 (G): N 113.827 113.827 113.305 0.522 RESID 362 (G): C 174.372 174.372 173.251 1.121 RESID 362 (G): CA 45.751 45.751 44.668 1.083 RESID 363 (M): N 121.177 121.177 122.756 -1.579 RESID 364 (E): C 175.822 175.822 175.596 0.226 RESID 365 (T): N 121.793 121.793 118.324 3.469 RESID 365 (T): HA 4.575 4.575 4.697 -0.122 RESID 365 (T): C 172.171 172.171 173.374 -1.203 RESID 365 (T): CA 62.890 62.890 62.550 0.340 RESID 365 (T): CB 70.786 70.786 71.103 -0.317 RESID 366 (K): N 125.333 125.333 125.102 0.231 RESID 366 (K): HA 5.860 5.860 5.614 0.246 RESID 366 (K): C 176.078 176.078 175.695 0.383 RESID 366 (K): CA 54.618 54.618 55.099 -0.481 RESID 366 (K): CB 37.335 37.335 36.777 0.558 RESID 367 (R): N 121.286 121.286 122.192 -0.906 RESID 367 (R): HA 4.470 4.470 4.570 -0.100 RESID 367 (R): C 174.065 174.065 173.831 0.234 RESID 367 (R): CA 57.464 57.464 55.030 2.434 RESID 367 (R): CB 35.582 35.582 34.773 0.809 RESID 368 (E): N 129.225 129.225 125.886 3.339 RESID 368 (E): HA 5.389 5.389 4.980 0.409 RESID 368 (E): C 175.754 175.754 175.615 0.139 RESID 368 (E): CA 55.946 55.946 55.580 0.366 RESID 368 (E): CB 29.944 29.944 30.120 -0.176 RESID 369 (I): N 128.084 128.084 124.845 3.239 RESID 369 (I): HA 4.444 4.444 4.184 0.260 RESID 369 (I): C 177.085 177.085 176.226 0.859 RESID 369 (I): CA 61.613 61.613 59.870 1.743 RESID 369 (I): CB 42.191 42.191 39.386 2.805 RESID 370 (G): N 116.805 116.805 116.144 0.661 RESID 370 (G): C 175.037 175.037 174.812 0.225 RESID 370 (G): CA 47.351 47.351 45.536 1.815 RESID 371 (G): N 105.788 105.788 105.185 0.603 RESID 371 (G): C 173.492 173.492 174.101 -0.609 RESID 371 (G): CA 44.752 44.752 44.708 0.044 RESID 372 (Y): N 118.749 118.749 117.161 1.588 RESID 372 (Y): HA 4.893 4.893 4.900 -0.007 RESID 372 (Y): C 174.592 174.592 174.239 0.353 RESID 372 (Y): CA 56.434 56.434 54.594 1.839 RESID 372 (Y): CB 42.516 42.516 39.643 2.873 RESID 373 (T): N 118.170 118.170 118.152 0.018 RESID 373 (T): HA 4.563 4.563 4.596 -0.033 RESID 373 (T): C 175.141 175.141 173.774 1.367 RESID 373 (T): CA 63.555 63.555 62.858 0.697 RESID 373 (T): CB 68.637 68.637 68.883 -0.246 RESID 374 (Y): N 130.644 130.644 129.274 1.370 RESID 374 (Y): HA 5.183 5.183 5.485 -0.302 RESID 374 (Y): C 174.317 174.317 175.337 -1.020 RESID 374 (Y): CA 58.376 58.376 57.936 0.440 RESID 374 (Y): CB 40.563 40.563 39.579 0.984 RESID 375 (K): N 121.820 121.820 125.185 -3.365 RESID 375 (K): HA 5.198 5.198 5.106 0.092 RESID 375 (K): C 174.897 174.897 174.912 -0.015 RESID 375 (K): CA 54.815 54.815 54.785 0.030 RESID 375 (K): CB 36.822 36.822 35.912 0.910 RESID 376 (V): N 126.333 126.333 127.841 -1.508 RESID 376 (V): HA 4.186 4.186 4.192 -0.006 RESID 376 (V): C 174.698 174.698 174.444 0.254 RESID 376 (V): CA 61.903 61.903 61.036 0.867 RESID 376 (V): CB 34.422 34.422 31.959 2.463 RESID 377 (V): N 127.415 127.415 129.107 -1.692 RESID 377 (V): HA 4.886 4.886 4.481 0.405 RESID 377 (V): C 179.952 179.952 175.410 4.542 RESID 377 (V): CA 61.031 61.031 60.941 0.090 RESID 377 (V): CB 32.480 32.480 31.189 1.291 RESID 378 (F): N 131.660 131.660 127.653 4.007 RESID 378 (F): HA 3.900 3.900 4.545 -0.645 RESID 378 (F): CA 60.318 60.318 60.503 -0.185 RESID 378 (F): CB 37.821 37.821 38.777 -0.956 RESID 379 (Y): N 111.498 111.498 117.786 -6.288 RESID 379 (Y): HA 2.952 2.952 3.182 -0.230 RESID 379 (Y): C 173.354 173.354 175.082 -1.728 RESID 379 (Y): CA 60.642 60.642 61.002 -0.360 RESID 379 (Y): CB 35.393 35.393 35.929 -0.536 RESID 380 (E): N 115.360 115.360 118.163 -2.803 RESID 380 (E): HA 5.070 5.070 4.426 0.644 RESID 380 (E): C 174.225 174.225 175.593 -1.368 RESID 380 (E): CA 58.376 58.376 57.519 0.857 RESID 380 (E): CB 32.156 32.156 32.008 0.148 RESID 381 (N): N 120.245 120.245 112.279 7.966 RESID 381 (N): HA 5.729 5.729 4.137 1.592 RESID 381 (N): C 172.133 172.133 172.454 -0.321 RESID 381 (N): CA 52.225 52.225 52.717 -0.492 RESID 381 (N): CB 42.105 42.105 39.999 2.106 RESID 382 (V): N 115.683 115.683 117.934 -2.251 RESID 382 (V): HA 4.890 4.890 5.033 -0.143 RESID 382 (V): C 174.072 174.072 174.211 -0.139 RESID 382 (V): CA 60.386 60.386 60.535 -0.149 RESID 382 (V): CB 35.425 35.425 34.716 0.709 RESID 383 (F): N 124.373 124.373 123.719 0.654 RESID 383 (F): HA 5.316 5.316 5.101 0.215 RESID 383 (F): C 174.592 174.592 174.275 0.317 RESID 383 (F): CA 57.388 57.388 55.797 1.591 RESID 383 (F): CB 45.087 45.087 43.532 1.555 RESID 384 (Q): N 121.774 121.774 119.020 2.754 RESID 384 (Q): HA 4.023 4.023 4.667 -0.644 RESID 384 (Q): C 174.408 174.408 175.763 -1.355 RESID 384 (Q): CA 54.694 54.694 53.926 0.768 RESID 384 (Q): CB 32.986 32.986 29.479 3.507 RESID 385 (D): N 127.342 127.342 128.381 -1.039 RESID 385 (D): HA 4.178 4.178 4.128 0.050 RESID 385 (D): C 176.394 176.394 175.929 0.465 RESID 385 (D): CA 58.135 58.135 57.500 0.635 RESID 385 (D): CB 39.226 39.226 39.785 -0.559 RESID 386 (S): N 118.793 118.793 113.594 5.199 RESID 386 (S): HA 4.606 4.606 4.549 0.057 RESID 386 (S): C 173.935 173.935 174.223 -0.288 RESID 386 (S): CA 58.700 58.700 58.505 0.195 RESID 386 (S): CB 63.999 63.999 65.740 -1.741 RESID 387 (I): N 125.125 125.125 124.464 0.661 RESID 387 (I): HA 4.063 4.063 4.217 -0.154 RESID 387 (I): C 175.248 175.248 174.655 0.593 RESID 387 (I): CA 61.372 61.372 60.010 1.362 RESID 387 (I): CB 38.327 38.327 37.807 0.520 RESID 388 (L): N 130.240 130.240 130.021 0.219 RESID 388 (L): HA 3.715 3.715 4.198 -0.483 RESID 388 (L): C 176.058 176.058 176.452 -0.394 RESID 388 (L): CA 55.567 55.567 54.686 0.881 RESID 388 (L): CB 43.271 43.271 42.219 1.052 RESID 389 (L): N 128.636 128.636 127.855 0.781 RESID 389 (L): HA 4.123 4.123 4.140 -0.017 RESID 389 (L): C 175.126 175.126 177.468 -2.342 RESID 389 (L): CA 55.222 55.222 57.567 -2.345 RESID 389 (L): CB 41.444 41.444 41.938 -0.494 RESID 390 (G): N 129.225 129.225 101.637 27.588 RESID 390 (G): C 171.140 171.140 171.838 -0.698 RESID 390 (G): CA 45.751 45.751 44.280 1.471 RESID 391 (N): N 119.735 119.735 117.368 2.367 RESID 391 (N): HA 5.819 5.819 5.086 0.733 RESID 391 (N): C 176.882 176.882 174.188 2.694 RESID 391 (N): CA 52.209 52.209 52.140 0.069 RESID 391 (N): CB 41.951 41.951 42.366 -0.415 RESID 392 (F): N 124.120 124.120 125.103 -0.983 RESID 392 (F): HA 3.166 3.166 4.341 -1.175 RESID 392 (F): CA 61.613 61.613 60.023 1.590 RESID 392 (F): CB 38.630 38.630 38.956 -0.326 RESID 393 (A): N 129.822 129.822 130.370 -0.548 RESID 393 (A): HA 4.312 4.312 4.359 -0.047 RESID 393 (A): C 175.936 175.936 176.206 -0.270 RESID 393 (A): CA 52.993 52.993 52.345 0.648 RESID 393 (A): CB 21.700 21.700 20.508 1.192 RESID 394 (S): N 108.258 108.258 113.889 -5.631 RESID 394 (S): HA 4.256 4.256 4.440 -0.184 RESID 394 (S): C 170.972 170.972 172.213 -1.241 RESID 394 (S): CA 58.531 58.531 57.169 1.362 RESID 394 (S): CB 64.801 64.801 66.025 -1.224 RESID 395 (Q): N 121.032 121.032 123.080 -2.048 RESID 395 (Q): HA 4.644 4.644 4.795 -0.151 RESID 395 (Q): CA 55.139 55.139 55.202 -0.063 RESID 395 (Q): CB 31.832 31.832 31.419 0.413 RESID 396 (E): N 127.885 127.885 127.582 0.303 RESID 396 (E): HA 4.422 4.422 4.640 -0.218 RESID 396 (E): CA 57.405 57.405 55.494 1.911 RESID 396 (E): CB 32.480 32.480 31.473 1.007 RESID 397 (G): N 121.260 121.260 116.398 4.862 RESID 397 (G): C 174.332 174.332 174.397 -0.065 RESID 397 (G): CA 48.017 48.017 46.924 1.093 RESID 398 (N): N 127.206 127.206 123.418 3.788 RESID 398 (N): HA 4.915 4.915 4.800 0.115 RESID 398 (N): C 172.835 172.835 174.766 -1.931 RESID 398 (N): CA 53.176 53.176 52.665 0.511 RESID 398 (N): CB 38.306 38.306 38.717 -0.411 RESID 399 (V): N 118.765 118.765 120.139 -1.374 RESID 399 (V): HA 4.924 4.924 4.520 0.404 RESID 399 (V): C 175.691 175.691 173.961 1.730 RESID 399 (V): CA 62.260 62.260 61.725 0.534 RESID 399 (V): CB 33.383 33.383 33.487 -0.104 RESID 400 (L): N 129.723 129.723 128.659 1.064 RESID 400 (L): HA 5.022 5.022 4.820 0.202 RESID 400 (L): C 174.866 174.866 174.679 0.187 RESID 400 (L): CA 55.301 55.301 53.567 1.734 RESID 400 (L): CB 45.099 45.099 44.215 0.884 RESID 401 (K): N 122.753 122.753 122.464 0.289 RESID 401 (K): HA 4.929 4.929 4.828 0.101 RESID 401 (K): C 174.790 174.790 174.464 0.326 RESID 401 (K): CA 56.670 56.670 53.838 2.832 RESID 401 (K): CB 33.451 33.451 34.935 -1.484 RESID 402 (Y): N 124.527 124.527 125.606 -1.079 RESID 402 (Y): HA 4.852 4.852 5.338 -0.486 RESID 402 (Y): C 175.264 175.264 174.407 0.857 RESID 402 (Y): CA 56.439 56.439 56.461 -0.022 RESID 402 (Y): CB 38.954 38.954 41.035 -2.081 RESID 403 (E): N 120.462 120.462 122.034 -1.572 RESID 403 (E): HA 4.969 4.969 4.746 0.223 RESID 403 (E): C 175.981 175.981 175.987 -0.006 RESID 403 (E): CA 54.957 54.957 54.401 0.556 RESID 403 (E): CB 35.114 35.114 34.117 0.996 RESID 404 (N): N 116.295 116.295 118.218 -1.923 RESID 404 (N): HA 4.048 4.048 4.423 -0.375 RESID 404 (N): C 175.416 175.416 174.316 1.100 RESID 404 (N): CA 55.073 55.073 54.237 0.836 RESID 404 (N): CB 36.965 36.965 36.605 0.360 RESID 405 (G): N 104.077 104.077 107.538 -3.461 RESID 405 (G): C 172.713 172.713 173.763 -1.050 RESID 405 (G): CA 44.107 44.107 44.772 -0.665 RESID 406 (Q): N 117.883 117.883 119.337 -1.454 RESID 406 (Q): HA 4.373 4.373 4.257 0.116 RESID 406 (Q): C 178.227 178.227 176.364 1.863 RESID 406 (Q): CA 57.489 57.489 55.822 1.667 RESID 406 (Q): CB 29.890 29.890 29.298 0.592 RESID 407 (S): N 121.774 121.774 116.735 5.039 RESID 407 (S): HA 4.307 4.307 4.131 0.176 RESID 407 (S): C 174.775 174.775 175.070 -0.295 RESID 407 (S): CA 60.965 60.965 60.575 0.390 RESID 407 (S): CB 63.555 63.555 63.376 0.179 RESID 408 (C): N 122.264 122.264 122.916 -0.652 RESID 408 (C): HA 4.852 4.852 4.599 0.253 RESID 408 (C): C 178.776 178.776 174.120 4.656 RESID 408 (C): CA 55.139 55.139 57.897 -2.758 RESID 408 (C): CB 44.133 44.133 26.771 17.362 RESID 409 (A): N 115.865 115.865 123.499 -7.634 RESID 409 (A): HA 4.225 4.225 3.969 0.256 RESID 409 (A): CA 52.869 52.869 52.914 -0.045 RESID 409 (A): CB 60.310 60.310 17.128 43.182 RESID 410 (N): N 115.351 115.351 117.178 -1.827 RESID 410 (N): HA 4.683 4.683 4.782 -0.099 RESID 410 (N): C 174.668 174.668 175.809 -1.141 RESID 410 (N): CA 53.516 53.516 53.385 0.131 RESID 410 (N): CB 38.955 38.955 39.380 -0.425 RESID 411 (G): N 107.817 107.817 109.320 -1.503 RESID 411 (G): CA 45.750 45.750 45.362 0.388 RESID 412 (P): HA 4.530 4.530 4.713 -0.183 RESID 412 (P): C 176.562 176.562 175.945 0.617 RESID 412 (P): CA 63.546 63.546 62.306 1.240 RESID 412 (P): CB 32.803 32.803 32.783 0.020 RESID 413 (H): N 114.518 114.518 117.071 -2.553 RESID 413 (H): HA 4.373 4.373 4.590 -0.217 RESID 413 (H): C 175.997 175.997 174.798 1.199 RESID 413 (H): CA 57.398 57.398 55.701 1.697 RESID 413 (H): CB 30.687 30.687 31.241 -0.554 RESID 414 (R): N 122.589 122.589 119.548 3.041 RESID 414 (R): HA 5.053 5.053 4.217 0.836 RESID 414 (R): C 173.981 173.981 175.495 -1.514 RESID 414 (R): CA 56.751 56.751 56.592 0.159 RESID 414 (R): CB 33.451 33.451 32.018 1.433 RESID 415 (S): N 111.423 111.423 115.415 -3.992 RESID 415 (S): HA 5.067 5.067 5.288 -0.221 RESID 415 (S): C 173.522 173.522 172.576 0.946 RESID 415 (S): CA 58.052 58.052 57.635 0.417 RESID 415 (S): CB 66.445 66.445 67.190 -0.745 RESID 416 (A): N 118.915 118.915 122.039 -3.124 RESID 416 (A): HA 5.700 5.700 5.394 0.306 RESID 416 (A): CA 50.931 50.931 51.127 -0.196 RESID 416 (A): CB 21.821 21.821 23.117 -1.296 RESID 417 (I): N 124.237 124.237 124.053 0.184 RESID 417 (I): HA 4.358 4.358 4.823 -0.465 RESID 417 (I): CA 60.965 60.965 59.015 1.950 RESID 417 (I): CB 38.954 38.954 41.839 -2.885 RESID 418 (V): N 131.353 131.353 131.626 -0.273 RESID 418 (V): HA 5.224 5.224 4.397 0.827 RESID 418 (V): C 175.050 175.050 174.973 0.077 RESID 418 (V): CA 60.965 60.965 61.654 -0.689 RESID 418 (V): CB 33.775 33.775 32.267 1.508 RESID 419 (T): N 124.310 124.310 125.731 -1.421 RESID 419 (T): HA 4.999 4.999 4.555 0.444 RESID 419 (T): C 173.889 173.889 173.200 0.689 RESID 419 (T): CA 62.260 62.260 62.147 0.113 RESID 419 (T): CB 70.005 70.005 69.241 0.764 RESID 420 (V): N 126.219 126.219 126.744 -0.525 RESID 420 (V): HA 4.608 4.608 4.816 -0.208 RESID 420 (V): C 174.836 174.836 175.841 -1.005 RESID 420 (V): CA 61.289 61.289 60.031 1.258 RESID 420 (V): CB 33.127 33.127 33.918 -0.791 RESID 421 (E): N 125.264 125.264 122.702 2.562 RESID 421 (E): HA 4.787 4.787 4.374 0.413 RESID 421 (E): C 175.157 175.157 176.515 -1.358 RESID 421 (E): CA 54.168 54.168 55.370 -1.202 RESID 421 (E): CB 33.451 33.451 31.040 2.411 RESID 422 (C): N 119.445 119.445 119.095 0.350 RESID 422 (C): HA 4.508 4.508 4.299 0.209 RESID 422 (C): C 174.637 174.637 173.567 1.070 RESID 422 (C): CA 57.084 57.084 59.758 -2.674 RESID 422 (C): CB 39.228 39.228 26.795 12.433 RESID 423 (G): N 114.615 114.615 110.131 4.484 RESID 423 (G): C 171.797 171.797 172.991 -1.194 RESID 423 (G): CA 45.074 45.074 45.084 -0.010 RESID 424 (V): N 115.240 115.240 118.279 -3.039 RESID 424 (V): HA 4.009 4.009 4.147 -0.138 RESID 424 (V): C 175.829 175.829 174.989 0.840 RESID 424 (V): CA 64.257 64.257 63.264 0.993 RESID 424 (V): CB 32.480 32.480 32.397 0.083 RESID 425 (E): N 116.289 116.289 119.578 -3.289 RESID 425 (E): HA 4.572 4.572 4.510 0.062 RESID 425 (E): C 175.264 175.264 174.643 0.621 RESID 425 (E): CA 54.168 54.168 54.196 -0.028 RESID 425 (E): CB 33.775 33.775 31.763 2.012 RESID 426 (N): N 121.630 121.630 118.092 3.538 RESID 426 (N): HA 5.661 5.661 5.801 -0.140 RESID 426 (N): C 176.165 176.165 175.011 1.154 RESID 426 (N): CA 53.593 53.593 52.108 1.485 RESID 426 (N): CB 38.542 38.542 40.487 -1.945 RESID 427 (E): N 123.287 123.287 123.454 -0.167 RESID 427 (E): HA 4.748 4.748 4.648 0.100 RESID 427 (E): C 175.706 175.706 174.199 1.507 RESID 427 (E): CA 55.642 55.642 55.808 -0.166 RESID 427 (E): CB 34.673 34.673 33.847 0.826 RESID 428 (I): N 125.867 125.867 125.183 0.684 RESID 428 (I): HA 4.165 4.165 4.255 -0.090 RESID 428 (I): C 174.698 174.698 176.227 -1.529 RESID 428 (I): CA 62.584 62.584 61.875 0.709 RESID 428 (I): CB 38.650 38.650 37.607 1.043 RESID 429 (V): N 128.256 128.256 128.869 -0.613 RESID 429 (V): HA 3.943 3.943 3.942 0.001 RESID 429 (V): C 176.134 176.134 176.296 -0.162 RESID 429 (V): CA 64.484 64.484 63.661 0.823 RESID 429 (V): CB 33.160 33.160 32.416 0.744 RESID 430 (S): N 110.016 110.016 110.838 -0.822 RESID 430 (S): HA 4.593 4.593 4.690 -0.097 RESID 430 (S): C 172.194 172.194 171.966 0.228 RESID 430 (S): CA 57.728 57.728 57.183 0.545 RESID 430 (S): CB 65.150 65.150 66.255 -1.105 RESID 431 (V): N 120.091 120.091 121.166 -1.075 RESID 431 (V): HA 4.584 4.584 5.221 -0.637 RESID 431 (V): C 174.065 174.065 174.720 -0.655 RESID 431 (V): CA 62.260 62.260 60.470 1.790 RESID 431 (V): CB 35.425 35.425 34.392 1.032 RESID 432 (L): N 129.080 129.080 128.411 0.669 RESID 432 (L): HA 4.713 4.713 4.842 -0.129 RESID 432 (L): C 174.943 174.943 174.712 0.231 RESID 432 (L): CA 53.973 53.973 54.004 -0.031 RESID 432 (L): CB 46.447 46.447 46.744 -0.297 RESID 433 (E): N 127.939 127.939 128.396 -0.457 RESID 433 (E): HA 4.295 4.295 4.422 -0.127 RESID 433 (E): C 175.172 175.172 175.692 -0.520 RESID 433 (E): CA 55.187 55.187 55.983 -0.796 RESID 433 (E): CB 29.729 29.729 29.378 0.351 RESID 434 (A): N 131.855 131.855 129.537 2.318 RESID 434 (A): HA 4.324 4.324 4.537 -0.213 RESID 434 (A): C 177.646 177.646 176.194 1.452 RESID 434 (A): CA 53.214 53.214 52.396 0.818 RESID 434 (A): CB 19.383 19.383 20.450 -1.067 RESID 435 (Q): N 116.818 116.818 118.650 -1.832 RESID 435 (Q): HA 4.295 4.295 4.551 -0.256 RESID 435 (Q): C 175.019 175.019 174.736 0.283 RESID 435 (Q): CA 55.463 55.463 54.131 1.332 RESID 435 (Q): CB 30.537 30.537 31.662 -1.125 RESID 436 (K): N 118.595 118.595 121.791 -3.196 RESID 436 (K): HA 3.819 3.819 4.059 -0.240 RESID 436 (K): C 176.882 176.882 175.792 1.090 RESID 436 (K): CA 57.820 57.820 56.841 0.979 RESID 436 (K): CB 31.185 31.185 29.479 1.706 RESID 437 (C): N 114.157 114.157 115.327 -1.170 RESID 437 (C): HA 4.001 4.001 3.822 0.179 RESID 437 (C): C 171.491 171.491 174.173 -2.682 RESID 437 (C): CA 57.722 57.722 59.488 -1.766 RESID 437 (C): CB 42.191 42.191 24.834 17.357 RESID 438 (E): N 119.683 119.683 119.835 -0.152 RESID 438 (E): HA 4.861 4.861 4.978 -0.117 RESID 438 (E): C 174.943 174.943 175.048 -0.105 RESID 438 (E): CA 55.463 55.463 54.520 0.943 RESID 438 (E): CB 32.156 32.156 31.991 0.165 RESID 439 (Y): N 123.930 123.930 125.055 -1.125 RESID 439 (Y): HA 4.941 4.941 4.839 0.102 RESID 439 (Y): C 174.805 174.805 175.983 -1.178 RESID 439 (Y): CA 57.917 57.917 57.263 0.654 RESID 439 (Y): CB 40.249 40.249 39.087 1.162 RESID 440 (L): N 124.756 124.756 125.613 -0.857 RESID 440 (L): HA 5.116 5.116 4.492 0.624 RESID 440 (L): C 176.623 176.623 176.487 0.136 RESID 440 (L): CA 54.163 54.163 55.148 -0.985 RESID 440 (L): CB 42.191 42.191 41.257 0.934 RESID 441 (I): N 127.740 127.740 125.861 1.879 RESID 441 (I): HA 4.883 4.883 4.548 0.335 RESID 441 (I): C 173.828 173.828 174.913 -1.085 RESID 441 (I): CA 60.537 60.537 60.419 0.118 RESID 441 (I): CB 40.799 40.799 39.369 1.430 RESID 442 (K): N 128.166 128.166 128.978 -0.812 RESID 442 (K): HA 5.131 5.131 5.130 0.001 RESID 442 (K): C 175.874 175.874 174.770 1.104 RESID 442 (K): CA 55.301 55.301 54.695 0.606 RESID 442 (K): CB 33.383 33.383 34.162 -0.779 RESID 443 (M): N 123.613 123.613 124.061 -0.448 RESID 443 (M): HA 5.476 5.476 5.561 -0.085 RESID 443 (M): C 175.233 175.233 174.212 1.021 RESID 443 (M): CA 54.804 54.804 54.275 0.529 RESID 443 (M): CB 39.200 39.200 38.602 0.598 RESID 444 (K): N 119.622 119.622 118.823 0.799 RESID 444 (K): HA 5.511 5.511 4.834 0.677 RESID 444 (K): C 176.424 176.424 173.849 2.575 RESID 444 (K): CA 54.168 54.168 55.576 -1.408 RESID 444 (K): CB 37.015 37.015 35.621 1.394 RESID 445 (S): N 109.744 109.744 114.370 -4.626 RESID 445 (S): HA 4.961 4.961 5.064 -0.103 RESID 445 (S): CA 56.110 56.110 55.545 0.564 RESID 445 (S): CB 66.445 66.445 66.459 -0.014 RESID 446 (P): HA 5.080 5.080 4.688 0.392 RESID 446 (P): CA 64.664 64.664 64.904 -0.240 RESID 446 (P): CB 31.832 31.832 31.845 -0.013 RESID 447 (A): N 120.167 120.167 119.570 0.597 RESID 447 (A): HA 4.285 4.285 4.185 0.100 RESID 447 (A): C 177.646 177.646 178.363 -0.717 RESID 447 (A): CA 52.873 52.873 53.140 -0.267 RESID 447 (A): CB 19.879 19.879 18.074 1.805 RESID 448 (A): N 116.723 116.723 120.079 -3.356 RESID 448 (A): HA 3.944 3.944 4.122 -0.178 RESID 448 (A): C 176.714 176.714 177.280 -0.566 RESID 448 (A): CA 58.052 58.052 52.782 5.270 RESID 448 (A): CB 18.908 18.908 19.499 -0.591 RESID 449 (C): N 117.982 117.982 120.400 -2.418 RESID 449 (C): HA 4.752 4.752 4.318 0.434 RESID 449 (C): C 173.782 173.782 173.828 -0.046 RESID 449 (C): CA 55.786 55.786 60.147 -4.361 RESID 449 (C): CB 42.838 42.838 25.026 17.812 N HA C CA CB H RESID 360 (I): ----- 0.634 ----- 0.362 0.322 ----- RESID 362 (G): 0.522 ----- 1.121 1.083 ----- ----- RESID 363 (M): -1.579 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.226 ----- ----- ----- RESID 365 (T): 3.469 -0.122 -1.203 0.340 -0.317 ----- RESID 366 (K): 0.231 0.246 0.383 -0.481 0.558 ----- RESID 367 (R): -0.906 -0.100 0.234 2.434 0.809 ----- RESID 368 (E): 3.339 0.409 0.139 0.366 -0.176 ----- RESID 369 (I): 3.239 0.260 0.859 1.743 2.805 ----- RESID 370 (G): 0.661 ----- 0.225 1.815 ----- ----- RESID 371 (G): 0.603 ----- -0.609 0.044 ----- ----- RESID 372 (Y): 1.588 -0.007 0.353 1.839 2.873 ----- RESID 373 (T): 0.018 -0.033 1.367 0.697 -0.246 ----- RESID 374 (Y): 1.370 -0.302 -1.020 0.440 0.984 ----- RESID 375 (K): -3.365 0.092 -0.015 0.030 0.910 ----- RESID 376 (V): -1.508 -0.006 0.254 0.867 2.463 ----- RESID 377 (V): -1.692 0.405 4.542 0.090 1.291 ----- RESID 378 (F): 4.007 -0.645 ----- -0.185 -0.956 ----- RESID 379 (Y): -6.288 -0.230 -1.728 -0.360 -0.536 ----- RESID 380 (E): -2.803 0.644 -1.368 0.857 0.148 ----- RESID 381 (N): 7.966 1.592 -0.321 -0.492 2.106 ----- RESID 382 (V): -2.251 -0.143 -0.139 -0.149 0.709 ----- RESID 383 (F): 0.654 0.215 0.317 1.591 1.555 ----- RESID 384 (Q): 2.754 -0.644 -1.355 0.768 3.507 ----- RESID 385 (D): -1.039 0.050 0.465 0.635 -0.559 ----- RESID 386 (S): 5.199 0.057 -0.288 0.195 -1.741 ----- RESID 387 (I): 0.661 -0.154 0.593 1.362 0.520 ----- RESID 388 (L): 0.219 -0.483 -0.394 0.881 1.052 ----- RESID 389 (L): 0.781 -0.017 -2.342 -2.345 -0.494 ----- RESID 390 (G): 27.588 ----- -0.698 1.471 ----- ----- RESID 391 (N): 2.367 0.733 2.694 0.069 -0.415 ----- RESID 392 (F): -0.983 -1.175 ----- 1.590 -0.326 ----- RESID 393 (A): -0.548 -0.047 -0.270 0.648 1.192 ----- RESID 394 (S): -5.631 -0.184 -1.241 1.362 -1.224 ----- RESID 395 (Q): -2.048 -0.151 ----- -0.063 0.413 ----- RESID 396 (E): 0.303 -0.218 ----- 1.911 1.007 ----- RESID 397 (G): 4.862 ----- -0.065 1.093 ----- ----- RESID 398 (N): 3.788 0.115 -1.931 0.511 -0.411 ----- RESID 399 (V): -1.374 0.404 1.730 0.534 -0.104 ----- RESID 400 (L): 1.064 0.202 0.187 1.734 0.884 ----- RESID 401 (K): 0.289 0.101 0.326 2.832 -1.484 ----- RESID 402 (Y): -1.079 -0.486 0.857 -0.022 -2.081 ----- RESID 403 (E): -1.572 0.223 -0.006 0.556 0.996 ----- RESID 404 (N): -1.923 -0.375 1.100 0.836 0.360 ----- RESID 405 (G): -3.461 ----- -1.050 -0.665 ----- ----- RESID 406 (Q): -1.454 0.116 1.863 1.667 0.592 ----- RESID 407 (S): 5.039 0.176 -0.295 0.390 0.179 ----- RESID 408 (C): -0.652 0.253 4.656 -2.758 17.362 ----- RESID 409 (A): -7.634 0.256 ----- -0.045 43.182 ----- RESID 410 (N): -1.827 -0.099 -1.141 0.131 -0.425 ----- RESID 411 (G): -1.503 ----- ----- 0.388 ----- ----- RESID 412 (P): ----- -0.183 0.617 1.240 0.020 ----- RESID 413 (H): -2.553 -0.217 1.199 1.697 -0.554 ----- RESID 414 (R): 3.041 0.836 -1.514 0.159 1.433 ----- RESID 415 (S): -3.992 -0.221 0.946 0.417 -0.745 ----- RESID 416 (A): -3.124 0.306 ----- -0.196 -1.296 ----- RESID 417 (I): 0.184 -0.465 ----- 1.950 -2.885 ----- RESID 418 (V): -0.273 0.827 0.077 -0.689 1.508 ----- RESID 419 (T): -1.421 0.444 0.689 0.113 0.764 ----- RESID 420 (V): -0.525 -0.208 -1.005 1.258 -0.791 ----- RESID 421 (E): 2.562 0.413 -1.358 -1.202 2.411 ----- RESID 422 (C): 0.350 0.209 1.070 -2.674 12.433 ----- RESID 423 (G): 4.484 ----- -1.194 -0.010 ----- ----- RESID 424 (V): -3.039 -0.138 0.840 0.993 0.083 ----- RESID 425 (E): -3.289 0.062 0.621 -0.028 2.012 ----- RESID 426 (N): 3.538 -0.140 1.154 1.485 -1.945 ----- RESID 427 (E): -0.167 0.100 1.507 -0.166 0.826 ----- RESID 428 (I): 0.684 -0.090 -1.529 0.709 1.043 ----- RESID 429 (V): -0.613 0.001 -0.162 0.823 0.744 ----- RESID 430 (S): -0.822 -0.097 0.228 0.545 -1.105 ----- RESID 431 (V): -1.075 -0.637 -0.655 1.790 1.032 ----- RESID 432 (L): 0.669 -0.129 0.231 -0.031 -0.297 ----- RESID 433 (E): -0.457 -0.127 -0.520 -0.796 0.351 ----- RESID 434 (A): 2.318 -0.213 1.452 0.818 -1.067 ----- RESID 435 (Q): -1.832 -0.256 0.283 1.332 -1.125 ----- RESID 436 (K): -3.196 -0.240 1.090 0.979 1.706 ----- RESID 437 (C): -1.170 0.179 -2.682 -1.766 17.357 ----- RESID 438 (E): -0.152 -0.117 -0.105 0.943 0.165 ----- RESID 439 (Y): -1.125 0.102 -1.178 0.654 1.162 ----- RESID 440 (L): -0.857 0.624 0.136 -0.985 0.934 ----- RESID 441 (I): 1.879 0.335 -1.085 0.118 1.430 ----- RESID 442 (K): -0.812 0.001 1.104 0.606 -0.779 ----- RESID 443 (M): -0.448 -0.085 1.021 0.529 0.598 ----- RESID 444 (K): 0.799 0.677 2.575 -1.408 1.394 ----- RESID 445 (S): -4.626 -0.103 ----- 0.564 -0.014 ----- RESID 446 (P): ----- 0.392 ----- -0.240 -0.013 ----- RESID 447 (A): 0.597 0.100 -0.717 -0.267 1.805 ----- RESID 448 (A): -3.356 -0.178 -0.566 5.270 -0.591 ----- RESID 449 (C): -2.418 0.434 -0.046 -4.361 17.812 ----- DATA CS_STAT_INFO N RMS: 3.996 ppm Count: 85 Average Difference: -0.109 +/- 4.018 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 88 Average Difference: -0.029 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 77 Average Difference: -0.124 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 88 Average Difference: -0.446 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 6.187 ppm Count: 80 Average Difference: -1.635 +/- 6.004 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.359 0.147 RESID 359 (A): CA 51.578 51.578 51.654 -0.076 RESID 359 (A): CB 18.908 18.908 20.112 -1.204 RESID 360 (I): HA 4.756 4.756 4.038 0.718 RESID 360 (I): CA 60.965 60.965 61.086 -0.121 RESID 360 (I): CB 38.954 38.954 38.499 0.455 RESID 362 (G): N 113.827 113.827 112.735 1.092 RESID 362 (G): C 174.372 174.372 173.699 0.673 RESID 362 (G): CA 45.751 45.751 44.747 1.004 RESID 363 (M): N 121.177 121.177 120.807 0.370 RESID 364 (E): C 175.822 175.822 175.688 0.134 RESID 365 (T): N 121.793 121.793 119.066 2.727 RESID 365 (T): HA 4.575 4.575 4.536 0.039 RESID 365 (T): C 172.171 172.171 173.254 -1.083 RESID 365 (T): CA 62.890 62.890 62.977 -0.087 RESID 365 (T): CB 70.786 70.786 69.487 1.299 RESID 366 (K): N 125.333 125.333 124.748 0.585 RESID 366 (K): HA 5.860 5.860 5.659 0.201 RESID 366 (K): C 176.078 176.078 175.669 0.409 RESID 366 (K): CA 54.618 54.618 54.909 -0.291 RESID 366 (K): CB 37.335 37.335 36.752 0.583 RESID 367 (R): N 121.286 121.286 121.977 -0.691 RESID 367 (R): HA 4.470 4.470 4.518 -0.048 RESID 367 (R): C 174.065 174.065 173.687 0.378 RESID 367 (R): CA 57.464 57.464 55.857 1.607 RESID 367 (R): CB 35.582 35.582 34.889 0.694 RESID 368 (E): N 129.225 129.225 124.918 4.307 RESID 368 (E): HA 5.389 5.389 5.084 0.305 RESID 368 (E): C 175.754 175.754 175.620 0.134 RESID 368 (E): CA 55.946 55.946 55.274 0.672 RESID 368 (E): CB 29.944 29.944 29.621 0.323 RESID 369 (I): N 128.084 128.084 125.264 2.820 RESID 369 (I): HA 4.444 4.444 4.133 0.311 RESID 369 (I): C 177.085 177.085 176.439 0.646 RESID 369 (I): CA 61.613 61.613 59.844 1.769 RESID 369 (I): CB 42.191 42.191 38.928 3.263 RESID 370 (G): N 116.805 116.805 116.738 0.067 RESID 370 (G): C 175.037 175.037 174.863 0.174 RESID 370 (G): CA 47.351 47.351 45.340 2.011 RESID 371 (G): N 105.788 105.788 105.560 0.228 RESID 371 (G): C 173.492 173.492 174.072 -0.580 RESID 371 (G): CA 44.752 44.752 44.777 -0.025 RESID 372 (Y): N 118.749 118.749 118.520 0.229 RESID 372 (Y): HA 4.893 4.893 4.867 0.026 RESID 372 (Y): C 174.592 174.592 174.392 0.200 RESID 372 (Y): CA 56.434 56.434 54.609 1.825 RESID 372 (Y): CB 42.516 42.516 39.108 3.408 RESID 373 (T): N 118.170 118.170 119.740 -1.570 RESID 373 (T): HA 4.563 4.563 4.596 -0.033 RESID 373 (T): C 175.141 175.141 173.846 1.295 RESID 373 (T): CA 63.555 63.555 63.048 0.507 RESID 373 (T): CB 68.637 68.637 68.826 -0.189 RESID 374 (Y): N 130.644 130.644 128.765 1.879 RESID 374 (Y): HA 5.183 5.183 5.459 -0.276 RESID 374 (Y): C 174.317 174.317 175.173 -0.856 RESID 374 (Y): CA 58.376 58.376 57.524 0.852 RESID 374 (Y): CB 40.563 40.563 39.502 1.061 RESID 375 (K): N 121.820 121.820 125.138 -3.318 RESID 375 (K): HA 5.198 5.198 5.128 0.070 RESID 375 (K): C 174.897 174.897 174.847 0.050 RESID 375 (K): CA 54.815 54.815 54.818 -0.003 RESID 375 (K): CB 36.822 36.822 36.010 0.812 RESID 376 (V): N 126.333 126.333 128.234 -1.901 RESID 376 (V): HA 4.186 4.186 4.271 -0.085 RESID 376 (V): C 174.698 174.698 175.719 -1.021 RESID 376 (V): CA 61.903 61.903 61.773 0.130 RESID 376 (V): CB 34.422 34.422 32.767 1.655 RESID 377 (V): N 127.415 127.415 128.505 -1.090 RESID 377 (V): HA 4.886 4.886 4.143 0.743 RESID 377 (V): C 179.952 179.952 177.710 2.242 RESID 377 (V): CA 61.031 61.031 63.872 -2.841 RESID 377 (V): CB 32.480 32.480 31.896 0.584 RESID 378 (F): N 131.660 131.660 116.812 14.848 RESID 378 (F): HA 3.900 3.900 4.063 -0.163 RESID 378 (F): CA 60.318 60.318 60.601 -0.283 RESID 378 (F): CB 37.821 37.821 37.055 0.766 RESID 379 (Y): N 111.498 111.498 116.866 -5.368 RESID 379 (Y): HA 2.952 2.952 3.914 -0.962 RESID 379 (Y): C 173.354 173.354 176.389 -3.035 RESID 379 (Y): CA 60.642 60.642 58.617 2.025 RESID 379 (Y): CB 35.393 35.393 39.645 -4.252 RESID 380 (E): N 115.360 115.360 118.761 -3.401 RESID 380 (E): HA 5.070 5.070 4.421 0.649 RESID 380 (E): C 174.225 174.225 175.159 -0.934 RESID 380 (E): CA 58.376 58.376 57.489 0.887 RESID 380 (E): CB 32.156 32.156 31.480 0.676 RESID 381 (N): N 120.245 120.245 112.388 7.857 RESID 381 (N): HA 5.729 5.729 4.941 0.788 RESID 381 (N): C 172.133 172.133 172.769 -0.636 RESID 381 (N): CA 52.225 52.225 52.475 -0.250 RESID 381 (N): CB 42.105 42.105 40.371 1.734 RESID 382 (V): N 115.683 115.683 118.097 -2.414 RESID 382 (V): HA 4.890 4.890 5.219 -0.329 RESID 382 (V): C 174.072 174.072 174.325 -0.253 RESID 382 (V): CA 60.386 60.386 60.419 -0.033 RESID 382 (V): CB 35.425 35.425 34.499 0.926 RESID 383 (F): N 124.373 124.373 124.701 -0.328 RESID 383 (F): HA 5.316 5.316 4.945 0.371 RESID 383 (F): C 174.592 174.592 174.185 0.407 RESID 383 (F): CA 57.388 57.388 55.973 1.415 RESID 383 (F): CB 45.087 45.087 43.253 1.834 RESID 384 (Q): N 121.774 121.774 117.388 4.386 RESID 384 (Q): HA 4.023 4.023 4.769 -0.746 RESID 384 (Q): C 174.408 174.408 175.735 -1.327 RESID 384 (Q): CA 54.694 54.694 53.865 0.829 RESID 384 (Q): CB 32.986 32.986 29.343 3.643 RESID 385 (D): N 127.342 127.342 128.266 -0.924 RESID 385 (D): HA 4.178 4.178 4.131 0.047 RESID 385 (D): C 176.394 176.394 175.962 0.432 RESID 385 (D): CA 58.135 58.135 57.232 0.903 RESID 385 (D): CB 39.226 39.226 39.745 -0.518 RESID 386 (S): N 118.793 118.793 114.163 4.630 RESID 386 (S): HA 4.606 4.606 4.601 0.005 RESID 386 (S): C 173.935 173.935 173.961 -0.026 RESID 386 (S): CA 58.700 58.700 58.637 0.063 RESID 386 (S): CB 63.999 63.999 65.502 -1.503 RESID 387 (I): N 125.125 125.125 123.993 1.132 RESID 387 (I): HA 4.063 4.063 4.215 -0.152 RESID 387 (I): C 175.248 175.248 174.324 0.924 RESID 387 (I): CA 61.372 61.372 60.920 0.452 RESID 387 (I): CB 38.327 38.327 39.281 -0.954 RESID 388 (L): N 130.240 130.240 127.866 2.374 RESID 388 (L): HA 3.715 3.715 4.333 -0.618 RESID 388 (L): C 176.058 176.058 175.857 0.201 RESID 388 (L): CA 55.567 55.567 55.080 0.487 RESID 388 (L): CB 43.271 43.271 42.892 0.379 RESID 389 (L): N 128.636 128.636 126.640 1.996 RESID 389 (L): HA 4.123 4.123 4.134 -0.011 RESID 389 (L): C 175.126 175.126 177.230 -2.104 RESID 389 (L): CA 55.222 55.222 57.133 -1.911 RESID 389 (L): CB 41.444 41.444 42.042 -0.598 RESID 390 (G): N 129.225 129.225 101.624 27.601 RESID 390 (G): C 171.140 171.140 171.921 -0.781 RESID 390 (G): CA 45.751 45.751 44.241 1.510 RESID 391 (N): N 119.735 119.735 116.427 3.308 RESID 391 (N): HA 5.819 5.819 5.326 0.493 RESID 391 (N): C 176.882 176.882 173.998 2.884 RESID 391 (N): CA 52.209 52.209 52.413 -0.204 RESID 391 (N): CB 41.951 41.951 43.054 -1.103 RESID 392 (F): N 124.120 124.120 123.700 0.420 RESID 392 (F): HA 3.166 3.166 4.292 -1.126 RESID 392 (F): CA 61.613 61.613 59.543 2.070 RESID 392 (F): CB 38.630 38.630 39.097 -0.467 RESID 393 (A): N 129.822 129.822 131.081 -1.259 RESID 393 (A): HA 4.312 4.312 4.240 0.072 RESID 393 (A): C 175.936 175.936 176.266 -0.330 RESID 393 (A): CA 52.993 52.993 52.494 0.499 RESID 393 (A): CB 21.700 21.700 20.359 1.341 RESID 394 (S): N 108.258 108.258 110.025 -1.767 RESID 394 (S): HA 4.256 4.256 4.237 0.019 RESID 394 (S): C 170.972 170.972 171.717 -0.745 RESID 394 (S): CA 58.531 58.531 57.323 1.208 RESID 394 (S): CB 64.801 64.801 65.389 -0.588 RESID 395 (Q): N 121.032 121.032 119.885 1.147 RESID 395 (Q): HA 4.644 4.644 4.892 -0.248 RESID 395 (Q): CA 55.139 55.139 54.716 0.423 RESID 395 (Q): CB 31.832 31.832 31.219 0.613 RESID 396 (E): N 127.885 127.885 124.188 3.697 RESID 396 (E): HA 4.422 4.422 4.565 -0.143 RESID 396 (E): CA 57.405 57.405 55.613 1.792 RESID 396 (E): CB 32.480 32.480 30.718 1.762 RESID 397 (G): N 121.260 121.260 116.273 4.987 RESID 397 (G): C 174.332 174.332 174.313 0.019 RESID 397 (G): CA 48.017 48.017 46.366 1.651 RESID 398 (N): N 127.206 127.206 124.212 2.994 RESID 398 (N): HA 4.915 4.915 4.867 0.048 RESID 398 (N): C 172.835 172.835 174.681 -1.846 RESID 398 (N): CA 53.176 53.176 52.461 0.715 RESID 398 (N): CB 38.306 38.306 39.632 -1.326 RESID 399 (V): N 118.765 118.765 119.548 -0.783 RESID 399 (V): HA 4.924 4.924 4.352 0.572 RESID 399 (V): C 175.691 175.691 174.205 1.486 RESID 399 (V): CA 62.260 62.260 61.111 1.149 RESID 399 (V): CB 33.383 33.383 34.091 -0.708 RESID 400 (L): N 129.723 129.723 126.581 3.142 RESID 400 (L): HA 5.022 5.022 4.665 0.357 RESID 400 (L): C 174.866 174.866 175.141 -0.275 RESID 400 (L): CA 55.301 55.301 53.037 2.264 RESID 400 (L): CB 45.099 45.099 42.249 2.850 RESID 401 (K): N 122.753 122.753 123.346 -0.593 RESID 401 (K): HA 4.929 4.929 4.847 0.082 RESID 401 (K): C 174.790 174.790 175.015 -0.225 RESID 401 (K): CA 56.670 56.670 53.779 2.891 RESID 401 (K): CB 33.451 33.451 35.183 -1.732 RESID 402 (Y): N 124.527 124.527 124.422 0.105 RESID 402 (Y): HA 4.852 4.852 5.137 -0.285 RESID 402 (Y): C 175.264 175.264 175.303 -0.039 RESID 402 (Y): CA 56.439 56.439 56.815 -0.376 RESID 402 (Y): CB 38.954 38.954 39.873 -0.919 RESID 403 (E): N 120.462 120.462 122.177 -1.715 RESID 403 (E): HA 4.969 4.969 4.823 0.146 RESID 403 (E): C 175.981 175.981 176.623 -0.642 RESID 403 (E): CA 54.957 54.957 53.983 0.974 RESID 403 (E): CB 35.114 35.114 33.614 1.500 RESID 404 (N): N 116.295 116.295 117.127 -0.832 RESID 404 (N): HA 4.048 4.048 4.101 -0.053 RESID 404 (N): C 175.416 175.416 174.593 0.823 RESID 404 (N): CA 55.073 55.073 54.426 0.647 RESID 404 (N): CB 36.965 36.965 36.647 0.318 RESID 405 (G): N 104.077 104.077 106.978 -2.901 RESID 405 (G): C 172.713 172.713 173.402 -0.689 RESID 405 (G): CA 44.107 44.107 44.897 -0.790 RESID 406 (Q): N 117.883 117.883 120.252 -2.369 RESID 406 (Q): HA 4.373 4.373 4.576 -0.203 RESID 406 (Q): C 178.227 178.227 175.966 2.261 RESID 406 (Q): CA 57.489 57.489 55.235 2.254 RESID 406 (Q): CB 29.890 29.890 30.492 -0.603 RESID 407 (S): N 121.774 121.774 117.624 4.150 RESID 407 (S): HA 4.307 4.307 4.009 0.298 RESID 407 (S): C 174.775 174.775 174.841 -0.066 RESID 407 (S): CA 60.965 60.965 59.009 1.956 RESID 407 (S): CB 63.555 63.555 63.248 0.307 RESID 408 (C): N 122.264 122.264 122.899 -0.635 RESID 408 (C): HA 4.852 4.852 4.399 0.453 RESID 408 (C): C 178.776 178.776 175.339 3.437 RESID 408 (C): CA 55.139 55.139 60.516 -5.377 RESID 408 (C): CB 44.133 44.133 27.024 17.109 RESID 409 (A): N 115.865 115.865 123.450 -7.585 RESID 409 (A): HA 4.225 4.225 4.462 -0.237 RESID 409 (A): CA 52.869 52.869 53.671 -0.802 RESID 409 (A): CB 60.310 60.310 19.163 41.147 RESID 410 (N): N 115.351 115.351 117.342 -1.991 RESID 410 (N): HA 4.683 4.683 4.723 -0.040 RESID 410 (N): C 174.668 174.668 175.057 -0.389 RESID 410 (N): CA 53.516 53.516 52.996 0.520 RESID 410 (N): CB 38.955 38.955 38.154 0.801 RESID 411 (G): N 107.817 107.817 110.873 -3.056 RESID 411 (G): CA 45.750 45.750 44.708 1.042 RESID 412 (P): HA 4.530 4.530 4.680 -0.150 RESID 412 (P): C 176.562 176.562 176.213 0.349 RESID 412 (P): CA 63.546 63.546 62.835 0.711 RESID 412 (P): CB 32.803 32.803 32.549 0.254 RESID 413 (H): N 114.518 114.518 117.545 -3.027 RESID 413 (H): HA 4.373 4.373 4.691 -0.318 RESID 413 (H): C 175.997 175.997 174.869 1.128 RESID 413 (H): CA 57.398 57.398 55.586 1.812 RESID 413 (H): CB 30.687 30.687 31.421 -0.734 RESID 414 (R): N 122.589 122.589 118.946 3.643 RESID 414 (R): HA 5.053 5.053 4.650 0.403 RESID 414 (R): C 173.981 173.981 175.755 -1.774 RESID 414 (R): CA 56.751 56.751 56.905 -0.154 RESID 414 (R): CB 33.451 33.451 32.118 1.333 RESID 415 (S): N 111.423 111.423 115.468 -4.045 RESID 415 (S): HA 5.067 5.067 5.440 -0.373 RESID 415 (S): C 173.522 173.522 172.680 0.842 RESID 415 (S): CA 58.052 58.052 57.354 0.698 RESID 415 (S): CB 66.445 66.445 67.308 -0.863 RESID 416 (A): N 118.915 118.915 123.837 -4.922 RESID 416 (A): HA 5.700 5.700 5.257 0.443 RESID 416 (A): CA 50.931 50.931 51.069 -0.138 RESID 416 (A): CB 21.821 21.821 22.824 -1.003 RESID 417 (I): N 124.237 124.237 125.722 -1.485 RESID 417 (I): HA 4.358 4.358 4.707 -0.348 RESID 417 (I): CA 60.965 60.965 59.059 1.906 RESID 417 (I): CB 38.954 38.954 40.921 -1.967 RESID 418 (V): N 131.353 131.353 131.922 -0.569 RESID 418 (V): HA 5.224 5.224 4.549 0.675 RESID 418 (V): C 175.050 175.050 175.262 -0.212 RESID 418 (V): CA 60.965 60.965 61.670 -0.705 RESID 418 (V): CB 33.775 33.775 32.559 1.216 RESID 419 (T): N 124.310 124.310 125.171 -0.861 RESID 419 (T): HA 4.999 4.999 4.549 0.450 RESID 419 (T): C 173.889 173.889 173.447 0.442 RESID 419 (T): CA 62.260 62.260 62.346 -0.087 RESID 419 (T): CB 70.005 70.005 69.061 0.944 RESID 420 (V): N 126.219 126.219 127.179 -0.960 RESID 420 (V): HA 4.608 4.608 4.810 -0.202 RESID 420 (V): C 174.836 174.836 175.562 -0.726 RESID 420 (V): CA 61.289 61.289 60.897 0.392 RESID 420 (V): CB 33.127 33.127 33.678 -0.552 RESID 421 (E): N 125.264 125.264 123.387 1.877 RESID 421 (E): HA 4.787 4.787 4.432 0.355 RESID 421 (E): C 175.157 175.157 176.456 -1.299 RESID 421 (E): CA 54.168 54.168 55.737 -1.569 RESID 421 (E): CB 33.451 33.451 30.494 2.957 RESID 422 (C): N 119.445 119.445 119.502 -0.057 RESID 422 (C): HA 4.508 4.508 4.371 0.137 RESID 422 (C): C 174.637 174.637 173.389 1.248 RESID 422 (C): CA 57.084 57.084 59.492 -2.408 RESID 422 (C): CB 39.228 39.228 26.897 12.331 RESID 423 (G): N 114.615 114.615 109.477 5.138 RESID 423 (G): C 171.797 171.797 173.548 -1.751 RESID 423 (G): CA 45.074 45.074 45.197 -0.123 RESID 424 (V): N 115.240 115.240 118.660 -3.420 RESID 424 (V): HA 4.009 4.009 4.041 -0.032 RESID 424 (V): C 175.829 175.829 175.442 0.387 RESID 424 (V): CA 64.257 64.257 63.649 0.608 RESID 424 (V): CB 32.480 32.480 31.818 0.662 RESID 425 (E): N 116.289 116.289 117.035 -0.746 RESID 425 (E): HA 4.572 4.572 4.435 0.137 RESID 425 (E): C 175.264 175.264 174.405 0.859 RESID 425 (E): CA 54.168 54.168 54.295 -0.127 RESID 425 (E): CB 33.775 33.775 32.245 1.530 RESID 426 (N): N 121.630 121.630 119.259 2.371 RESID 426 (N): HA 5.661 5.661 5.377 0.284 RESID 426 (N): C 176.165 176.165 174.926 1.239 RESID 426 (N): CA 53.593 53.593 52.424 1.169 RESID 426 (N): CB 38.542 38.542 39.529 -0.987 RESID 427 (E): N 123.287 123.287 122.946 0.341 RESID 427 (E): HA 4.748 4.748 4.692 0.056 RESID 427 (E): C 175.706 175.706 174.304 1.402 RESID 427 (E): CA 55.642 55.642 55.322 0.320 RESID 427 (E): CB 34.673 34.673 34.778 -0.105 RESID 428 (I): N 125.867 125.867 123.755 2.112 RESID 428 (I): HA 4.165 4.165 4.053 0.112 RESID 428 (I): C 174.698 174.698 176.691 -1.993 RESID 428 (I): CA 62.584 62.584 61.792 0.792 RESID 428 (I): CB 38.650 38.650 37.225 1.425 RESID 429 (V): N 128.256 128.256 130.420 -2.164 RESID 429 (V): HA 3.943 3.943 3.907 0.036 RESID 429 (V): C 176.134 176.134 176.323 -0.189 RESID 429 (V): CA 64.484 64.484 65.148 -0.664 RESID 429 (V): CB 33.160 33.160 32.453 0.707 RESID 430 (S): N 110.016 110.016 111.241 -1.225 RESID 430 (S): HA 4.593 4.593 4.665 -0.072 RESID 430 (S): C 172.194 172.194 172.047 0.147 RESID 430 (S): CA 57.728 57.728 57.448 0.280 RESID 430 (S): CB 65.150 65.150 66.167 -1.017 RESID 431 (V): N 120.091 120.091 121.555 -1.464 RESID 431 (V): HA 4.584 4.584 5.362 -0.778 RESID 431 (V): C 174.065 174.065 174.891 -0.826 RESID 431 (V): CA 62.260 62.260 61.228 1.032 RESID 431 (V): CB 35.425 35.425 34.616 0.809 RESID 432 (L): N 129.080 129.080 127.791 1.289 RESID 432 (L): HA 4.713 4.713 4.840 -0.127 RESID 432 (L): C 174.943 174.943 175.184 -0.241 RESID 432 (L): CA 53.973 53.973 53.852 0.121 RESID 432 (L): CB 46.447 46.447 46.733 -0.286 RESID 433 (E): N 127.939 127.939 128.584 -0.645 RESID 433 (E): HA 4.295 4.295 4.358 -0.063 RESID 433 (E): C 175.172 175.172 175.483 -0.311 RESID 433 (E): CA 55.187 55.187 55.712 -0.525 RESID 433 (E): CB 29.729 29.729 28.634 1.095 RESID 434 (A): N 131.855 131.855 129.424 2.431 RESID 434 (A): HA 4.324 4.324 4.491 -0.167 RESID 434 (A): C 177.646 177.646 177.032 0.614 RESID 434 (A): CA 53.214 53.214 52.560 0.654 RESID 434 (A): CB 19.383 19.383 20.173 -0.790 RESID 435 (Q): N 116.818 116.818 118.273 -1.455 RESID 435 (Q): HA 4.295 4.295 4.571 -0.276 RESID 435 (Q): C 175.019 175.019 174.617 0.402 RESID 435 (Q): CA 55.463 55.463 53.654 1.809 RESID 435 (Q): CB 30.537 30.537 30.880 -0.343 RESID 436 (K): N 118.595 118.595 120.781 -2.186 RESID 436 (K): HA 3.819 3.819 4.148 -0.329 RESID 436 (K): C 176.882 176.882 176.235 0.647 RESID 436 (K): CA 57.820 57.820 56.849 0.971 RESID 436 (K): CB 31.185 31.185 29.806 1.379 RESID 437 (C): N 114.157 114.157 116.247 -2.090 RESID 437 (C): HA 4.001 4.001 4.368 -0.367 RESID 437 (C): C 171.491 171.491 174.639 -3.148 RESID 437 (C): CA 57.722 57.722 59.401 -1.679 RESID 437 (C): CB 42.191 42.191 24.960 17.230 RESID 438 (E): N 119.683 119.683 119.699 -0.016 RESID 438 (E): HA 4.861 4.861 5.109 -0.248 RESID 438 (E): C 174.943 174.943 175.104 -0.161 RESID 438 (E): CA 55.463 55.463 54.670 0.793 RESID 438 (E): CB 32.156 32.156 32.268 -0.112 RESID 439 (Y): N 123.930 123.930 124.767 -0.837 RESID 439 (Y): HA 4.941 4.941 4.744 0.197 RESID 439 (Y): C 174.805 174.805 175.703 -0.898 RESID 439 (Y): CA 57.917 57.917 57.411 0.506 RESID 439 (Y): CB 40.249 40.249 39.381 0.868 RESID 440 (L): N 124.756 124.756 125.683 -0.927 RESID 440 (L): HA 5.116 5.116 4.398 0.718 RESID 440 (L): C 176.623 176.623 176.222 0.401 RESID 440 (L): CA 54.163 54.163 55.175 -1.012 RESID 440 (L): CB 42.191 42.191 41.322 0.869 RESID 441 (I): N 127.740 127.740 125.205 2.535 RESID 441 (I): HA 4.883 4.883 4.645 0.238 RESID 441 (I): C 173.828 173.828 174.845 -1.017 RESID 441 (I): CA 60.537 60.537 60.386 0.151 RESID 441 (I): CB 40.799 40.799 39.518 1.281 RESID 442 (K): N 128.166 128.166 129.427 -1.261 RESID 442 (K): HA 5.131 5.131 4.815 0.316 RESID 442 (K): C 175.874 175.874 174.467 1.407 RESID 442 (K): CA 55.301 55.301 54.934 0.367 RESID 442 (K): CB 33.383 33.383 33.936 -0.553 RESID 443 (M): N 123.613 123.613 124.588 -0.975 RESID 443 (M): HA 5.476 5.476 5.408 0.068 RESID 443 (M): C 175.233 175.233 174.216 1.017 RESID 443 (M): CA 54.804 54.804 54.454 0.350 RESID 443 (M): CB 39.200 39.200 38.416 0.784 RESID 444 (K): N 119.622 119.622 116.962 2.660 RESID 444 (K): HA 5.511 5.511 4.768 0.743 RESID 444 (K): C 176.424 176.424 173.625 2.799 RESID 444 (K): CA 54.168 54.168 55.910 -1.742 RESID 444 (K): CB 37.015 37.015 36.096 0.919 RESID 445 (S): N 109.744 109.744 114.526 -4.782 RESID 445 (S): HA 4.961 4.961 4.786 0.175 RESID 445 (S): CA 56.110 56.110 55.226 0.884 RESID 445 (S): CB 66.445 66.445 66.027 0.418 RESID 446 (P): HA 5.080 5.080 4.578 0.502 RESID 446 (P): CA 64.664 64.664 64.856 -0.192 RESID 446 (P): CB 31.832 31.832 32.172 -0.340 RESID 447 (A): N 120.167 120.167 119.612 0.555 RESID 447 (A): HA 4.285 4.285 4.150 0.135 RESID 447 (A): C 177.646 177.646 177.899 -0.253 RESID 447 (A): CA 52.873 52.873 53.317 -0.444 RESID 447 (A): CB 19.879 19.879 18.156 1.723 RESID 448 (A): N 116.723 116.723 119.616 -2.893 RESID 448 (A): HA 3.944 3.944 4.339 -0.395 RESID 448 (A): C 176.714 176.714 177.800 -1.086 RESID 448 (A): CA 58.052 58.052 53.422 4.630 RESID 448 (A): CB 18.908 18.908 19.465 -0.557 RESID 449 (C): N 117.982 117.982 119.825 -1.843 RESID 449 (C): HA 4.752 4.752 4.382 0.370 RESID 449 (C): C 173.782 173.782 174.100 -0.318 RESID 449 (C): CA 55.786 55.786 60.294 -4.508 RESID 449 (C): CB 42.838 42.838 25.147 17.691 N HA C CA CB H RESID 360 (I): ----- 0.718 ----- -0.121 0.455 ----- RESID 362 (G): 1.092 ----- 0.673 1.004 ----- ----- RESID 363 (M): 0.370 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- 0.134 ----- ----- ----- RESID 365 (T): 2.727 0.039 -1.083 -0.087 1.299 ----- RESID 366 (K): 0.585 0.201 0.409 -0.291 0.583 ----- RESID 367 (R): -0.691 -0.048 0.378 1.607 0.694 ----- RESID 368 (E): 4.307 0.305 0.134 0.672 0.323 ----- RESID 369 (I): 2.820 0.311 0.646 1.769 3.263 ----- RESID 370 (G): 0.067 ----- 0.174 2.011 ----- ----- RESID 371 (G): 0.228 ----- -0.580 -0.025 ----- ----- RESID 372 (Y): 0.229 0.026 0.200 1.825 3.408 ----- RESID 373 (T): -1.570 -0.033 1.295 0.507 -0.189 ----- RESID 374 (Y): 1.879 -0.276 -0.856 0.852 1.061 ----- RESID 375 (K): -3.318 0.070 0.050 -0.003 0.812 ----- RESID 376 (V): -1.901 -0.085 -1.021 0.130 1.655 ----- RESID 377 (V): -1.090 0.743 2.242 -2.841 0.584 ----- RESID 378 (F): 14.848 -0.163 ----- -0.283 0.766 ----- RESID 379 (Y): -5.368 -0.962 -3.035 2.025 -4.252 ----- RESID 380 (E): -3.401 0.649 -0.934 0.887 0.676 ----- RESID 381 (N): 7.857 0.788 -0.636 -0.250 1.734 ----- RESID 382 (V): -2.414 -0.329 -0.253 -0.033 0.926 ----- RESID 383 (F): -0.328 0.371 0.407 1.415 1.834 ----- RESID 384 (Q): 4.386 -0.746 -1.327 0.829 3.643 ----- RESID 385 (D): -0.924 0.047 0.432 0.903 -0.518 ----- RESID 386 (S): 4.630 0.005 -0.026 0.063 -1.503 ----- RESID 387 (I): 1.132 -0.152 0.924 0.452 -0.954 ----- RESID 388 (L): 2.374 -0.618 0.201 0.487 0.379 ----- RESID 389 (L): 1.996 -0.011 -2.104 -1.911 -0.598 ----- RESID 390 (G): 27.601 ----- -0.781 1.510 ----- ----- RESID 391 (N): 3.308 0.493 2.884 -0.204 -1.103 ----- RESID 392 (F): 0.420 -1.126 ----- 2.070 -0.467 ----- RESID 393 (A): -1.259 0.072 -0.330 0.499 1.341 ----- RESID 394 (S): -1.767 0.019 -0.745 1.208 -0.588 ----- RESID 395 (Q): 1.147 -0.248 ----- 0.423 0.613 ----- RESID 396 (E): 3.697 -0.143 ----- 1.792 1.762 ----- RESID 397 (G): 4.987 ----- 0.019 1.651 ----- ----- RESID 398 (N): 2.994 0.048 -1.846 0.715 -1.326 ----- RESID 399 (V): -0.783 0.572 1.486 1.149 -0.708 ----- RESID 400 (L): 3.142 0.357 -0.275 2.264 2.850 ----- RESID 401 (K): -0.593 0.082 -0.225 2.891 -1.732 ----- RESID 402 (Y): 0.105 -0.285 -0.039 -0.376 -0.919 ----- RESID 403 (E): -1.715 0.146 -0.642 0.974 1.500 ----- RESID 404 (N): -0.832 -0.053 0.823 0.647 0.318 ----- RESID 405 (G): -2.901 ----- -0.689 -0.790 ----- ----- RESID 406 (Q): -2.369 -0.203 2.261 2.254 -0.603 ----- RESID 407 (S): 4.150 0.298 -0.066 1.956 0.307 ----- RESID 408 (C): -0.635 0.453 3.437 -5.377 17.109 ----- RESID 409 (A): -7.585 -0.237 ----- -0.802 41.147 ----- RESID 410 (N): -1.991 -0.040 -0.389 0.520 0.801 ----- RESID 411 (G): -3.056 ----- ----- 1.042 ----- ----- RESID 412 (P): ----- -0.150 0.349 0.711 0.254 ----- RESID 413 (H): -3.027 -0.318 1.128 1.812 -0.734 ----- RESID 414 (R): 3.643 0.403 -1.774 -0.154 1.333 ----- RESID 415 (S): -4.045 -0.373 0.842 0.698 -0.863 ----- RESID 416 (A): -4.922 0.443 ----- -0.138 -1.003 ----- RESID 417 (I): -1.485 -0.348 ----- 1.906 -1.967 ----- RESID 418 (V): -0.569 0.675 -0.212 -0.705 1.216 ----- RESID 419 (T): -0.861 0.450 0.442 -0.087 0.944 ----- RESID 420 (V): -0.960 -0.202 -0.726 0.392 -0.552 ----- RESID 421 (E): 1.877 0.355 -1.299 -1.569 2.957 ----- RESID 422 (C): -0.057 0.137 1.248 -2.408 12.331 ----- RESID 423 (G): 5.138 ----- -1.751 -0.123 ----- ----- RESID 424 (V): -3.420 -0.032 0.387 0.608 0.662 ----- RESID 425 (E): -0.746 0.137 0.859 -0.127 1.530 ----- RESID 426 (N): 2.371 0.284 1.239 1.169 -0.987 ----- RESID 427 (E): 0.341 0.056 1.402 0.320 -0.105 ----- RESID 428 (I): 2.112 0.112 -1.993 0.792 1.425 ----- RESID 429 (V): -2.164 0.036 -0.189 -0.664 0.707 ----- RESID 430 (S): -1.225 -0.072 0.147 0.280 -1.017 ----- RESID 431 (V): -1.464 -0.778 -0.826 1.032 0.809 ----- RESID 432 (L): 1.289 -0.127 -0.241 0.121 -0.286 ----- RESID 433 (E): -0.645 -0.063 -0.311 -0.525 1.095 ----- RESID 434 (A): 2.431 -0.167 0.614 0.654 -0.790 ----- RESID 435 (Q): -1.455 -0.276 0.402 1.809 -0.343 ----- RESID 436 (K): -2.186 -0.329 0.647 0.971 1.379 ----- RESID 437 (C): -2.090 -0.367 -3.148 -1.679 17.230 ----- RESID 438 (E): -0.016 -0.248 -0.161 0.793 -0.112 ----- RESID 439 (Y): -0.837 0.197 -0.898 0.506 0.868 ----- RESID 440 (L): -0.927 0.718 0.401 -1.012 0.869 ----- RESID 441 (I): 2.535 0.238 -1.017 0.151 1.281 ----- RESID 442 (K): -1.261 0.316 1.407 0.367 -0.553 ----- RESID 443 (M): -0.975 0.068 1.017 0.350 0.784 ----- RESID 444 (K): 2.660 0.743 2.799 -1.742 0.919 ----- RESID 445 (S): -4.782 0.175 ----- 0.884 0.418 ----- RESID 446 (P): ----- 0.502 ----- -0.192 -0.340 ----- RESID 447 (A): 0.555 0.135 -0.253 -0.444 1.723 ----- RESID 448 (A): -2.893 -0.395 -1.086 4.630 -0.557 ----- RESID 449 (C): -1.843 0.370 -0.318 -4.508 17.691 ----- DATA CS_STAT_INFO N RMS: 4.314 ppm Count: 85 Average Difference: -0.432 +/- 4.318 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 88 Average Difference: -0.027 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 77 Average Difference: -0.006 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 88 Average Difference: -0.368 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 6.008 ppm Count: 80 Average Difference: -1.667 +/- 5.808 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.621 -0.115 RESID 359 (A): CA 51.578 51.578 51.225 0.353 RESID 359 (A): CB 18.908 18.908 21.849 -2.941 RESID 360 (I): HA 4.756 4.756 4.018 0.738 RESID 360 (I): CA 60.965 60.965 61.043 -0.078 RESID 360 (I): CB 38.954 38.954 37.912 1.042 RESID 362 (G): N 113.827 113.827 113.507 0.320 RESID 362 (G): C 174.372 174.372 173.192 1.180 RESID 362 (G): CA 45.751 45.751 44.466 1.285 RESID 363 (M): N 121.177 121.177 116.871 4.306 RESID 364 (E): C 175.822 175.822 176.554 -0.732 RESID 365 (T): N 121.793 121.793 122.297 -0.504 RESID 365 (T): HA 4.575 4.575 4.463 0.112 RESID 365 (T): C 172.171 172.171 173.953 -1.782 RESID 365 (T): CA 62.890 62.890 63.082 -0.192 RESID 365 (T): CB 70.786 70.786 69.862 0.924 RESID 366 (K): N 125.333 125.333 126.061 -0.728 RESID 366 (K): HA 5.860 5.860 5.648 0.212 RESID 366 (K): C 176.078 176.078 176.015 0.063 RESID 366 (K): CA 54.618 54.618 54.822 -0.204 RESID 366 (K): CB 37.335 37.335 36.105 1.230 RESID 367 (R): N 121.286 121.286 122.854 -1.568 RESID 367 (R): HA 4.470 4.470 4.546 -0.076 RESID 367 (R): C 174.065 174.065 173.906 0.159 RESID 367 (R): CA 57.464 57.464 55.223 2.241 RESID 367 (R): CB 35.582 35.582 34.577 1.005 RESID 368 (E): N 129.225 129.225 125.850 3.375 RESID 368 (E): HA 5.389 5.389 4.991 0.398 RESID 368 (E): C 175.754 175.754 175.883 -0.129 RESID 368 (E): CA 55.946 55.946 56.182 -0.236 RESID 368 (E): CB 29.944 29.944 30.301 -0.357 RESID 369 (I): N 128.084 128.084 124.298 3.786 RESID 369 (I): HA 4.444 4.444 4.239 0.205 RESID 369 (I): C 177.085 177.085 176.077 1.008 RESID 369 (I): CA 61.613 61.613 59.875 1.738 RESID 369 (I): CB 42.191 42.191 39.822 2.369 RESID 370 (G): N 116.805 116.805 115.911 0.894 RESID 370 (G): C 175.037 175.037 174.832 0.205 RESID 370 (G): CA 47.351 47.351 45.189 2.162 RESID 371 (G): N 105.788 105.788 105.646 0.142 RESID 371 (G): C 173.492 173.492 173.833 -0.341 RESID 371 (G): CA 44.752 44.752 44.857 -0.105 RESID 372 (Y): N 118.749 118.749 117.006 1.743 RESID 372 (Y): HA 4.893 4.893 4.898 -0.005 RESID 372 (Y): C 174.592 174.592 174.326 0.266 RESID 372 (Y): CA 56.434 56.434 54.336 2.098 RESID 372 (Y): CB 42.516 42.516 39.478 3.038 RESID 373 (T): N 118.170 118.170 117.792 0.378 RESID 373 (T): HA 4.563 4.563 4.627 -0.064 RESID 373 (T): C 175.141 175.141 173.851 1.290 RESID 373 (T): CA 63.555 63.555 62.663 0.892 RESID 373 (T): CB 68.637 68.637 68.885 -0.248 RESID 374 (Y): N 130.644 130.644 128.710 1.934 RESID 374 (Y): HA 5.183 5.183 5.368 -0.185 RESID 374 (Y): C 174.317 174.317 175.076 -0.759 RESID 374 (Y): CA 58.376 58.376 57.822 0.554 RESID 374 (Y): CB 40.563 40.563 39.740 0.823 RESID 375 (K): N 121.820 121.820 125.236 -3.416 RESID 375 (K): HA 5.198 5.198 5.228 -0.030 RESID 375 (K): C 174.897 174.897 174.650 0.247 RESID 375 (K): CA 54.815 54.815 54.805 0.010 RESID 375 (K): CB 36.822 36.822 35.878 0.944 RESID 376 (V): N 126.333 126.333 127.253 -0.920 RESID 376 (V): HA 4.186 4.186 4.345 -0.159 RESID 376 (V): C 174.698 174.698 175.329 -0.631 RESID 376 (V): CA 61.903 61.903 61.239 0.665 RESID 376 (V): CB 34.422 34.422 32.365 2.057 RESID 377 (V): N 127.415 127.415 128.689 -1.274 RESID 377 (V): HA 4.886 4.886 4.027 0.859 RESID 377 (V): C 179.952 179.952 177.135 2.817 RESID 377 (V): CA 61.031 61.031 63.173 -2.142 RESID 377 (V): CB 32.480 32.480 31.913 0.567 RESID 378 (F): N 131.660 131.660 118.959 12.701 RESID 378 (F): HA 3.900 3.900 4.026 -0.126 RESID 378 (F): CA 60.318 60.318 61.888 -1.570 RESID 378 (F): CB 37.821 37.821 37.409 0.412 RESID 379 (Y): N 111.498 111.498 115.978 -4.480 RESID 379 (Y): HA 2.952 2.952 3.888 -0.936 RESID 379 (Y): C 173.354 173.354 176.606 -3.252 RESID 379 (Y): CA 60.642 60.642 59.683 0.959 RESID 379 (Y): CB 35.393 35.393 38.654 -3.261 RESID 380 (E): N 115.360 115.360 117.608 -2.248 RESID 380 (E): HA 5.070 5.070 4.263 0.807 RESID 380 (E): C 174.225 174.225 175.732 -1.507 RESID 380 (E): CA 58.376 58.376 58.795 -0.419 RESID 380 (E): CB 32.156 32.156 31.001 1.155 RESID 381 (N): N 120.245 120.245 111.513 8.732 RESID 381 (N): HA 5.729 5.729 4.718 1.011 RESID 381 (N): C 172.133 172.133 172.774 -0.641 RESID 381 (N): CA 52.225 52.225 52.659 -0.434 RESID 381 (N): CB 42.105 42.105 39.486 2.619 RESID 382 (V): N 115.683 115.683 117.911 -2.228 RESID 382 (V): HA 4.890 4.890 5.238 -0.348 RESID 382 (V): C 174.072 174.072 174.366 -0.294 RESID 382 (V): CA 60.386 60.386 60.294 0.092 RESID 382 (V): CB 35.425 35.425 34.531 0.894 RESID 383 (F): N 124.373 124.373 124.125 0.248 RESID 383 (F): HA 5.316 5.316 5.146 0.170 RESID 383 (F): C 174.592 174.592 174.158 0.434 RESID 383 (F): CA 57.388 57.388 55.816 1.572 RESID 383 (F): CB 45.087 45.087 43.670 1.417 RESID 384 (Q): N 121.774 121.774 117.801 3.973 RESID 384 (Q): HA 4.023 4.023 4.808 -0.785 RESID 384 (Q): C 174.408 174.408 175.613 -1.205 RESID 384 (Q): CA 54.694 54.694 53.916 0.778 RESID 384 (Q): CB 32.986 32.986 30.606 2.380 RESID 385 (D): N 127.342 127.342 128.250 -0.908 RESID 385 (D): HA 4.178 4.178 4.213 -0.035 RESID 385 (D): C 176.394 176.394 175.140 1.254 RESID 385 (D): CA 58.135 58.135 57.470 0.665 RESID 385 (D): CB 39.226 39.226 40.076 -0.850 RESID 386 (S): N 118.793 118.793 114.779 4.014 RESID 386 (S): HA 4.606 4.606 4.564 0.042 RESID 386 (S): C 173.935 173.935 174.142 -0.207 RESID 386 (S): CA 58.700 58.700 57.903 0.797 RESID 386 (S): CB 63.999 63.999 65.032 -1.033 RESID 387 (I): N 125.125 125.125 124.523 0.602 RESID 387 (I): HA 4.063 4.063 4.319 -0.256 RESID 387 (I): C 175.248 175.248 174.301 0.947 RESID 387 (I): CA 61.372 61.372 59.286 2.086 RESID 387 (I): CB 38.327 38.327 38.609 -0.282 RESID 388 (L): N 130.240 130.240 129.616 0.624 RESID 388 (L): HA 3.715 3.715 4.325 -0.610 RESID 388 (L): C 176.058 176.058 176.379 -0.321 RESID 388 (L): CA 55.567 55.567 54.587 0.980 RESID 388 (L): CB 43.271 43.271 42.431 0.840 RESID 389 (L): N 128.636 128.636 127.758 0.878 RESID 389 (L): HA 4.123 4.123 4.161 -0.038 RESID 389 (L): C 175.126 175.126 177.805 -2.679 RESID 389 (L): CA 55.222 55.222 57.345 -2.123 RESID 389 (L): CB 41.444 41.444 42.196 -0.752 RESID 390 (G): N 129.225 129.225 101.381 27.844 RESID 390 (G): C 171.140 171.140 171.825 -0.685 RESID 390 (G): CA 45.751 45.751 44.767 0.985 RESID 391 (N): N 119.735 119.735 116.852 2.883 RESID 391 (N): HA 5.819 5.819 5.151 0.668 RESID 391 (N): C 176.882 176.882 174.117 2.765 RESID 391 (N): CA 52.209 52.209 52.172 0.037 RESID 391 (N): CB 41.951 41.951 42.825 -0.874 RESID 392 (F): N 124.120 124.120 122.927 1.193 RESID 392 (F): HA 3.166 3.166 4.228 -1.062 RESID 392 (F): CA 61.613 61.613 59.915 1.698 RESID 392 (F): CB 38.630 38.630 38.982 -0.352 RESID 393 (A): N 129.822 129.822 130.640 -0.818 RESID 393 (A): HA 4.312 4.312 4.434 -0.122 RESID 393 (A): C 175.936 175.936 176.187 -0.251 RESID 393 (A): CA 52.993 52.993 51.962 1.030 RESID 393 (A): CB 21.700 21.700 20.737 0.963 RESID 394 (S): N 108.258 108.258 113.979 -5.721 RESID 394 (S): HA 4.256 4.256 4.432 -0.176 RESID 394 (S): C 170.972 170.972 172.200 -1.228 RESID 394 (S): CA 58.531 58.531 57.113 1.418 RESID 394 (S): CB 64.801 64.801 65.916 -1.115 RESID 395 (Q): N 121.032 121.032 123.240 -2.208 RESID 395 (Q): HA 4.644 4.644 4.478 0.166 RESID 395 (Q): CA 55.139 55.139 55.327 -0.188 RESID 395 (Q): CB 31.832 31.832 31.514 0.318 RESID 396 (E): N 127.885 127.885 128.262 -0.377 RESID 396 (E): HA 4.422 4.422 4.697 -0.275 RESID 396 (E): CA 57.405 57.405 55.322 2.083 RESID 396 (E): CB 32.480 32.480 31.372 1.108 RESID 397 (G): N 121.260 121.260 118.536 2.724 RESID 397 (G): C 174.332 174.332 174.121 0.211 RESID 397 (G): CA 48.017 48.017 46.794 1.223 RESID 398 (N): N 127.206 127.206 123.808 3.398 RESID 398 (N): HA 4.915 4.915 4.906 0.009 RESID 398 (N): C 172.835 172.835 174.576 -1.741 RESID 398 (N): CA 53.176 53.176 52.829 0.347 RESID 398 (N): CB 38.306 38.306 40.071 -1.765 RESID 399 (V): N 118.765 118.765 120.608 -1.843 RESID 399 (V): HA 4.924 4.924 4.573 0.351 RESID 399 (V): C 175.691 175.691 174.113 1.578 RESID 399 (V): CA 62.260 62.260 61.363 0.897 RESID 399 (V): CB 33.383 33.383 33.376 0.007 RESID 400 (L): N 129.723 129.723 128.989 0.734 RESID 400 (L): HA 5.022 5.022 4.679 0.343 RESID 400 (L): C 174.866 174.866 174.890 -0.024 RESID 400 (L): CA 55.301 55.301 53.689 1.612 RESID 400 (L): CB 45.099 45.099 44.115 0.984 RESID 401 (K): N 122.753 122.753 121.954 0.799 RESID 401 (K): HA 4.929 4.929 4.816 0.113 RESID 401 (K): C 174.790 174.790 174.615 0.175 RESID 401 (K): CA 56.670 56.670 53.772 2.898 RESID 401 (K): CB 33.451 33.451 35.722 -2.271 RESID 402 (Y): N 124.527 124.527 123.879 0.648 RESID 402 (Y): HA 4.852 4.852 5.329 -0.477 RESID 402 (Y): C 175.264 175.264 175.125 0.139 RESID 402 (Y): CA 56.439 56.439 56.067 0.372 RESID 402 (Y): CB 38.954 38.954 40.919 -1.965 RESID 403 (E): N 120.462 120.462 120.629 -0.167 RESID 403 (E): HA 4.969 4.969 4.834 0.135 RESID 403 (E): C 175.981 175.981 176.342 -0.361 RESID 403 (E): CA 54.957 54.957 54.307 0.650 RESID 403 (E): CB 35.114 35.114 32.954 2.160 RESID 404 (N): N 116.295 116.295 116.246 0.049 RESID 404 (N): HA 4.048 4.048 4.144 -0.096 RESID 404 (N): C 175.416 175.416 174.845 0.571 RESID 404 (N): CA 55.073 55.073 54.046 1.027 RESID 404 (N): CB 36.965 36.965 36.056 0.909 RESID 405 (G): N 104.077 104.077 106.679 -2.602 RESID 405 (G): C 172.713 172.713 173.839 -1.126 RESID 405 (G): CA 44.107 44.107 44.956 -0.849 RESID 406 (Q): N 117.883 117.883 120.386 -2.503 RESID 406 (Q): HA 4.373 4.373 4.390 -0.017 RESID 406 (Q): C 178.227 178.227 176.502 1.725 RESID 406 (Q): CA 57.489 57.489 55.386 2.103 RESID 406 (Q): CB 29.890 29.890 29.519 0.371 RESID 407 (S): N 121.774 121.774 117.414 4.360 RESID 407 (S): HA 4.307 4.307 4.169 0.138 RESID 407 (S): C 174.775 174.775 174.595 0.180 RESID 407 (S): CA 60.965 60.965 59.948 1.017 RESID 407 (S): CB 63.555 63.555 63.282 0.273 RESID 408 (C): N 122.264 122.264 124.206 -1.942 RESID 408 (C): HA 4.852 4.852 4.300 0.552 RESID 408 (C): C 178.776 178.776 174.161 4.615 RESID 408 (C): CA 55.139 55.139 58.990 -3.851 RESID 408 (C): CB 44.133 44.133 28.107 16.026 RESID 409 (A): N 115.865 115.865 121.367 -5.502 RESID 409 (A): HA 4.225 4.225 4.525 -0.300 RESID 409 (A): CA 52.869 52.869 52.103 0.766 RESID 409 (A): CB 60.310 60.310 19.225 41.085 RESID 410 (N): N 115.351 115.351 121.823 -6.472 RESID 410 (N): HA 4.683 4.683 4.300 0.383 RESID 410 (N): C 174.668 174.668 175.224 -0.556 RESID 410 (N): CA 53.516 53.516 55.025 -1.509 RESID 410 (N): CB 38.955 38.955 37.513 1.442 RESID 411 (G): N 107.817 107.817 108.596 -0.779 RESID 411 (G): CA 45.750 45.750 45.142 0.608 RESID 412 (P): HA 4.530 4.530 4.444 0.086 RESID 412 (P): C 176.562 176.562 175.926 0.636 RESID 412 (P): CA 63.546 63.546 63.544 0.002 RESID 412 (P): CB 32.803 32.803 32.142 0.661 RESID 413 (H): N 114.518 114.518 118.624 -4.106 RESID 413 (H): HA 4.373 4.373 4.973 -0.600 RESID 413 (H): C 175.997 175.997 175.638 0.359 RESID 413 (H): CA 57.398 57.398 55.674 1.724 RESID 413 (H): CB 30.687 30.687 31.326 -0.639 RESID 414 (R): N 122.589 122.589 120.231 2.358 RESID 414 (R): HA 5.053 5.053 4.764 0.289 RESID 414 (R): C 173.981 173.981 175.929 -1.948 RESID 414 (R): CA 56.751 56.751 56.975 -0.224 RESID 414 (R): CB 33.451 33.451 32.656 0.795 RESID 415 (S): N 111.423 111.423 113.093 -1.670 RESID 415 (S): HA 5.067 5.067 4.993 0.074 RESID 415 (S): C 173.522 173.522 172.558 0.964 RESID 415 (S): CA 58.052 58.052 57.465 0.587 RESID 415 (S): CB 66.445 66.445 67.128 -0.683 RESID 416 (A): N 118.915 118.915 122.873 -3.958 RESID 416 (A): HA 5.700 5.700 5.476 0.224 RESID 416 (A): CA 50.931 50.931 50.709 0.222 RESID 416 (A): CB 21.821 21.821 22.926 -1.105 RESID 417 (I): N 124.237 124.237 123.306 0.931 RESID 417 (I): HA 4.358 4.358 5.145 -0.787 RESID 417 (I): CA 60.965 60.965 59.258 1.707 RESID 417 (I): CB 38.954 38.954 42.076 -3.122 RESID 418 (V): N 131.353 131.353 130.057 1.296 RESID 418 (V): HA 5.224 5.224 4.731 0.493 RESID 418 (V): C 175.050 175.050 174.352 0.698 RESID 418 (V): CA 60.965 60.965 60.525 0.440 RESID 418 (V): CB 33.775 33.775 33.763 0.012 RESID 419 (T): N 124.310 124.310 126.224 -1.914 RESID 419 (T): HA 4.999 4.999 4.629 0.370 RESID 419 (T): C 173.889 173.889 172.839 1.050 RESID 419 (T): CA 62.260 62.260 61.113 1.147 RESID 419 (T): CB 70.005 70.005 69.649 0.356 RESID 420 (V): N 126.219 126.219 127.450 -1.231 RESID 420 (V): HA 4.608 4.608 4.688 -0.080 RESID 420 (V): C 174.836 174.836 176.464 -1.628 RESID 420 (V): CA 61.289 61.289 60.520 0.769 RESID 420 (V): CB 33.127 33.127 34.142 -1.015 RESID 421 (E): N 125.264 125.264 124.656 0.608 RESID 421 (E): HA 4.787 4.787 4.371 0.416 RESID 421 (E): C 175.157 175.157 175.695 -0.538 RESID 421 (E): CA 54.168 54.168 55.919 -1.751 RESID 421 (E): CB 33.451 33.451 30.014 3.437 RESID 422 (C): N 119.445 119.445 119.482 -0.037 RESID 422 (C): HA 4.508 4.508 4.388 0.120 RESID 422 (C): C 174.637 174.637 173.519 1.118 RESID 422 (C): CA 57.084 57.084 58.990 -1.906 RESID 422 (C): CB 39.228 39.228 26.238 12.990 RESID 423 (G): N 114.615 114.615 111.608 3.007 RESID 423 (G): C 171.797 171.797 172.807 -1.010 RESID 423 (G): CA 45.074 45.074 44.675 0.399 RESID 424 (V): N 115.240 115.240 116.890 -1.650 RESID 424 (V): HA 4.009 4.009 4.074 -0.065 RESID 424 (V): C 175.829 175.829 175.972 -0.143 RESID 424 (V): CA 64.257 64.257 63.832 0.425 RESID 424 (V): CB 32.480 32.480 32.285 0.195 RESID 425 (E): N 116.289 116.289 118.360 -2.071 RESID 425 (E): HA 4.572 4.572 4.493 0.079 RESID 425 (E): C 175.264 175.264 174.972 0.292 RESID 425 (E): CA 54.168 54.168 54.570 -0.402 RESID 425 (E): CB 33.775 33.775 31.745 2.030 RESID 426 (N): N 121.630 121.630 120.768 0.862 RESID 426 (N): HA 5.661 5.661 5.498 0.163 RESID 426 (N): C 176.165 176.165 174.700 1.465 RESID 426 (N): CA 53.593 53.593 52.553 1.040 RESID 426 (N): CB 38.542 38.542 39.849 -1.307 RESID 427 (E): N 123.287 123.287 123.413 -0.126 RESID 427 (E): HA 4.748 4.748 4.602 0.146 RESID 427 (E): C 175.706 175.706 174.234 1.472 RESID 427 (E): CA 55.642 55.642 55.469 0.173 RESID 427 (E): CB 34.673 34.673 33.900 0.773 RESID 428 (I): N 125.867 125.867 125.682 0.185 RESID 428 (I): HA 4.165 4.165 4.197 -0.032 RESID 428 (I): C 174.698 174.698 176.229 -1.531 RESID 428 (I): CA 62.584 62.584 61.899 0.685 RESID 428 (I): CB 38.650 38.650 37.558 1.092 RESID 429 (V): N 128.256 128.256 127.783 0.473 RESID 429 (V): HA 3.943 3.943 3.958 -0.014 RESID 429 (V): C 176.134 176.134 176.355 -0.221 RESID 429 (V): CA 64.484 64.484 63.585 0.899 RESID 429 (V): CB 33.160 33.160 32.375 0.785 RESID 430 (S): N 110.016 110.016 110.128 -0.112 RESID 430 (S): HA 4.593 4.593 4.474 0.119 RESID 430 (S): C 172.194 172.194 171.787 0.407 RESID 430 (S): CA 57.728 57.728 58.026 -0.298 RESID 430 (S): CB 65.150 65.150 65.160 -0.010 RESID 431 (V): N 120.091 120.091 121.710 -1.619 RESID 431 (V): HA 4.584 4.584 5.246 -0.662 RESID 431 (V): C 174.065 174.065 174.482 -0.417 RESID 431 (V): CA 62.260 62.260 61.000 1.260 RESID 431 (V): CB 35.425 35.425 34.452 0.973 RESID 432 (L): N 129.080 129.080 127.500 1.580 RESID 432 (L): HA 4.713 4.713 4.860 -0.147 RESID 432 (L): C 174.943 174.943 175.235 -0.292 RESID 432 (L): CA 53.973 53.973 53.691 0.282 RESID 432 (L): CB 46.447 46.447 46.547 -0.100 RESID 433 (E): N 127.939 127.939 128.532 -0.593 RESID 433 (E): HA 4.295 4.295 4.150 0.145 RESID 433 (E): C 175.172 175.172 175.535 -0.363 RESID 433 (E): CA 55.187 55.187 55.791 -0.604 RESID 433 (E): CB 29.729 29.729 28.619 1.110 RESID 434 (A): N 131.855 131.855 127.772 4.083 RESID 434 (A): HA 4.324 4.324 4.484 -0.160 RESID 434 (A): C 177.646 177.646 176.838 0.808 RESID 434 (A): CA 53.214 53.214 52.563 0.651 RESID 434 (A): CB 19.383 19.383 20.037 -0.654 RESID 435 (Q): N 116.818 116.818 117.638 -0.820 RESID 435 (Q): HA 4.295 4.295 4.509 -0.214 RESID 435 (Q): C 175.019 175.019 174.383 0.636 RESID 435 (Q): CA 55.463 55.463 53.366 2.097 RESID 435 (Q): CB 30.537 30.537 32.686 -2.149 RESID 436 (K): N 118.595 118.595 121.035 -2.440 RESID 436 (K): HA 3.819 3.819 4.089 -0.270 RESID 436 (K): C 176.882 176.882 176.484 0.398 RESID 436 (K): CA 57.820 57.820 56.429 1.391 RESID 436 (K): CB 31.185 31.185 29.583 1.602 RESID 437 (C): N 114.157 114.157 115.913 -1.756 RESID 437 (C): HA 4.001 4.001 3.881 0.120 RESID 437 (C): C 171.491 171.491 173.894 -2.403 RESID 437 (C): CA 57.722 57.722 59.474 -1.752 RESID 437 (C): CB 42.191 42.191 24.920 17.271 RESID 438 (E): N 119.683 119.683 119.594 0.089 RESID 438 (E): HA 4.861 4.861 5.072 -0.211 RESID 438 (E): C 174.943 174.943 174.909 0.034 RESID 438 (E): CA 55.463 55.463 54.445 1.018 RESID 438 (E): CB 32.156 32.156 32.278 -0.122 RESID 439 (Y): N 123.930 123.930 124.571 -0.641 RESID 439 (Y): HA 4.941 4.941 4.785 0.156 RESID 439 (Y): C 174.805 174.805 175.876 -1.071 RESID 439 (Y): CA 57.917 57.917 57.309 0.608 RESID 439 (Y): CB 40.249 40.249 39.431 0.818 RESID 440 (L): N 124.756 124.756 125.225 -0.469 RESID 440 (L): HA 5.116 5.116 4.547 0.569 RESID 440 (L): C 176.623 176.623 176.524 0.099 RESID 440 (L): CA 54.163 54.163 54.992 -0.829 RESID 440 (L): CB 42.191 42.191 41.483 0.708 RESID 441 (I): N 127.740 127.740 126.166 1.574 RESID 441 (I): HA 4.883 4.883 4.277 0.606 RESID 441 (I): C 173.828 173.828 174.694 -0.866 RESID 441 (I): CA 60.537 60.537 60.907 -0.370 RESID 441 (I): CB 40.799 40.799 39.039 1.760 RESID 442 (K): N 128.166 128.166 129.633 -1.467 RESID 442 (K): HA 5.131 5.131 5.054 0.077 RESID 442 (K): C 175.874 175.874 174.591 1.283 RESID 442 (K): CA 55.301 55.301 54.864 0.437 RESID 442 (K): CB 33.383 33.383 34.114 -0.731 RESID 443 (M): N 123.613 123.613 124.620 -1.007 RESID 443 (M): HA 5.476 5.476 5.613 -0.137 RESID 443 (M): C 175.233 175.233 174.232 1.001 RESID 443 (M): CA 54.804 54.804 54.154 0.650 RESID 443 (M): CB 39.200 39.200 38.638 0.562 RESID 444 (K): N 119.622 119.622 117.319 2.303 RESID 444 (K): HA 5.511 5.511 4.757 0.754 RESID 444 (K): C 176.424 176.424 174.086 2.338 RESID 444 (K): CA 54.168 54.168 55.553 -1.385 RESID 444 (K): CB 37.015 37.015 35.948 1.067 RESID 445 (S): N 109.744 109.744 114.006 -4.262 RESID 445 (S): HA 4.961 4.961 4.980 -0.019 RESID 445 (S): CA 56.110 56.110 55.746 0.364 RESID 445 (S): CB 66.445 66.445 65.334 1.111 RESID 446 (P): HA 5.080 5.080 4.320 0.760 RESID 446 (P): CA 64.664 64.664 64.884 -0.220 RESID 446 (P): CB 31.832 31.832 31.913 -0.081 RESID 447 (A): N 120.167 120.167 120.292 -0.125 RESID 447 (A): HA 4.285 4.285 4.092 0.193 RESID 447 (A): C 177.646 177.646 178.293 -0.647 RESID 447 (A): CA 52.873 52.873 54.028 -1.155 RESID 447 (A): CB 19.879 19.879 17.948 1.931 RESID 448 (A): N 116.723 116.723 117.165 -0.442 RESID 448 (A): HA 3.944 3.944 4.452 -0.508 RESID 448 (A): C 176.714 176.714 177.388 -0.674 RESID 448 (A): CA 58.052 58.052 52.187 5.865 RESID 448 (A): CB 18.908 18.908 19.527 -0.619 RESID 449 (C): N 117.982 117.982 117.284 0.698 RESID 449 (C): HA 4.752 4.752 4.514 0.238 RESID 449 (C): C 173.782 173.782 175.289 -1.507 RESID 449 (C): CA 55.786 55.786 59.200 -3.414 RESID 449 (C): CB 42.838 42.838 26.639 16.199 N HA C CA CB H RESID 360 (I): ----- 0.738 ----- -0.078 1.042 ----- RESID 362 (G): 0.320 ----- 1.180 1.285 ----- ----- RESID 363 (M): 4.306 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.732 ----- ----- ----- RESID 365 (T): -0.504 0.112 -1.782 -0.192 0.924 ----- RESID 366 (K): -0.728 0.212 0.063 -0.204 1.230 ----- RESID 367 (R): -1.568 -0.076 0.159 2.241 1.005 ----- RESID 368 (E): 3.375 0.398 -0.129 -0.236 -0.357 ----- RESID 369 (I): 3.786 0.205 1.008 1.738 2.369 ----- RESID 370 (G): 0.894 ----- 0.205 2.162 ----- ----- RESID 371 (G): 0.142 ----- -0.341 -0.105 ----- ----- RESID 372 (Y): 1.743 -0.005 0.266 2.098 3.038 ----- RESID 373 (T): 0.378 -0.064 1.290 0.892 -0.248 ----- RESID 374 (Y): 1.934 -0.185 -0.759 0.554 0.823 ----- RESID 375 (K): -3.416 -0.030 0.247 0.010 0.944 ----- RESID 376 (V): -0.920 -0.159 -0.631 0.665 2.057 ----- RESID 377 (V): -1.274 0.859 2.817 -2.142 0.567 ----- RESID 378 (F): 12.701 -0.126 ----- -1.570 0.412 ----- RESID 379 (Y): -4.480 -0.936 -3.252 0.959 -3.261 ----- RESID 380 (E): -2.248 0.807 -1.507 -0.419 1.155 ----- RESID 381 (N): 8.732 1.011 -0.641 -0.434 2.619 ----- RESID 382 (V): -2.228 -0.348 -0.294 0.092 0.894 ----- RESID 383 (F): 0.248 0.170 0.434 1.572 1.417 ----- RESID 384 (Q): 3.973 -0.785 -1.205 0.778 2.380 ----- RESID 385 (D): -0.908 -0.035 1.254 0.665 -0.850 ----- RESID 386 (S): 4.014 0.042 -0.207 0.797 -1.033 ----- RESID 387 (I): 0.602 -0.256 0.947 2.086 -0.282 ----- RESID 388 (L): 0.624 -0.610 -0.321 0.980 0.840 ----- RESID 389 (L): 0.878 -0.038 -2.679 -2.123 -0.752 ----- RESID 390 (G): 27.844 ----- -0.685 0.985 ----- ----- RESID 391 (N): 2.883 0.668 2.765 0.037 -0.874 ----- RESID 392 (F): 1.193 -1.062 ----- 1.698 -0.352 ----- RESID 393 (A): -0.818 -0.122 -0.251 1.030 0.963 ----- RESID 394 (S): -5.721 -0.176 -1.228 1.418 -1.115 ----- RESID 395 (Q): -2.208 0.166 ----- -0.188 0.318 ----- RESID 396 (E): -0.377 -0.275 ----- 2.083 1.108 ----- RESID 397 (G): 2.724 ----- 0.211 1.223 ----- ----- RESID 398 (N): 3.398 0.009 -1.741 0.347 -1.765 ----- RESID 399 (V): -1.843 0.351 1.578 0.897 0.007 ----- RESID 400 (L): 0.734 0.343 -0.024 1.612 0.984 ----- RESID 401 (K): 0.799 0.113 0.175 2.898 -2.271 ----- RESID 402 (Y): 0.648 -0.477 0.139 0.372 -1.965 ----- RESID 403 (E): -0.167 0.135 -0.361 0.650 2.160 ----- RESID 404 (N): 0.049 -0.096 0.571 1.027 0.909 ----- RESID 405 (G): -2.602 ----- -1.126 -0.849 ----- ----- RESID 406 (Q): -2.503 -0.017 1.725 2.103 0.371 ----- RESID 407 (S): 4.360 0.138 0.180 1.017 0.273 ----- RESID 408 (C): -1.942 0.552 4.615 -3.851 16.026 ----- RESID 409 (A): -5.502 -0.300 ----- 0.766 41.085 ----- RESID 410 (N): -6.472 0.383 -0.556 -1.509 1.442 ----- RESID 411 (G): -0.779 ----- ----- 0.608 ----- ----- RESID 412 (P): ----- 0.086 0.636 0.002 0.661 ----- RESID 413 (H): -4.106 -0.600 0.359 1.724 -0.639 ----- RESID 414 (R): 2.358 0.289 -1.948 -0.224 0.795 ----- RESID 415 (S): -1.670 0.074 0.964 0.587 -0.683 ----- RESID 416 (A): -3.958 0.224 ----- 0.222 -1.105 ----- RESID 417 (I): 0.931 -0.787 ----- 1.707 -3.122 ----- RESID 418 (V): 1.296 0.493 0.698 0.440 0.012 ----- RESID 419 (T): -1.914 0.370 1.050 1.147 0.356 ----- RESID 420 (V): -1.231 -0.080 -1.628 0.769 -1.015 ----- RESID 421 (E): 0.608 0.416 -0.538 -1.751 3.437 ----- RESID 422 (C): -0.037 0.120 1.118 -1.906 12.990 ----- RESID 423 (G): 3.007 ----- -1.010 0.399 ----- ----- RESID 424 (V): -1.650 -0.065 -0.143 0.425 0.195 ----- RESID 425 (E): -2.071 0.079 0.292 -0.402 2.030 ----- RESID 426 (N): 0.862 0.163 1.465 1.040 -1.307 ----- RESID 427 (E): -0.126 0.146 1.472 0.173 0.773 ----- RESID 428 (I): 0.185 -0.032 -1.531 0.685 1.092 ----- RESID 429 (V): 0.473 -0.014 -0.221 0.899 0.785 ----- RESID 430 (S): -0.112 0.119 0.407 -0.298 -0.010 ----- RESID 431 (V): -1.619 -0.662 -0.417 1.260 0.973 ----- RESID 432 (L): 1.580 -0.147 -0.292 0.282 -0.100 ----- RESID 433 (E): -0.593 0.145 -0.363 -0.604 1.110 ----- RESID 434 (A): 4.083 -0.160 0.808 0.651 -0.654 ----- RESID 435 (Q): -0.820 -0.214 0.636 2.097 -2.149 ----- RESID 436 (K): -2.440 -0.270 0.398 1.391 1.602 ----- RESID 437 (C): -1.756 0.120 -2.403 -1.752 17.271 ----- RESID 438 (E): 0.089 -0.211 0.034 1.018 -0.122 ----- RESID 439 (Y): -0.641 0.156 -1.071 0.608 0.818 ----- RESID 440 (L): -0.469 0.569 0.099 -0.829 0.708 ----- RESID 441 (I): 1.574 0.606 -0.866 -0.370 1.760 ----- RESID 442 (K): -1.467 0.077 1.283 0.437 -0.731 ----- RESID 443 (M): -1.007 -0.137 1.001 0.650 0.562 ----- RESID 444 (K): 2.303 0.754 2.338 -1.385 1.067 ----- RESID 445 (S): -4.262 -0.019 ----- 0.364 1.111 ----- RESID 446 (P): ----- 0.760 ----- -0.220 -0.081 ----- RESID 447 (A): -0.125 0.193 -0.647 -1.155 1.931 ----- RESID 448 (A): -0.442 -0.508 -0.674 5.865 -0.619 ----- RESID 449 (C): 0.698 0.238 -1.507 -3.414 16.199 ----- DATA CS_STAT_INFO N RMS: 4.139 ppm Count: 85 Average Difference: -0.372 +/- 4.146 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 88 Average Difference: -0.024 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 77 Average Difference: -0.015 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 88 Average Difference: -0.424 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 5.937 ppm Count: 80 Average Difference: -1.590 +/- 5.756 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 3.973 0.533 RESID 359 (A): CA 51.578 51.578 52.771 -1.193 RESID 359 (A): CB 18.908 18.908 18.699 0.209 RESID 360 (I): HA 4.756 4.756 4.106 0.650 RESID 360 (I): CA 60.965 60.965 60.390 0.575 RESID 360 (I): CB 38.954 38.954 37.956 0.998 RESID 362 (G): N 113.827 113.827 109.089 4.738 RESID 362 (G): C 174.372 174.372 173.553 0.819 RESID 362 (G): CA 45.751 45.751 44.142 1.609 RESID 363 (M): N 121.177 121.177 122.457 -1.280 RESID 364 (E): C 175.822 175.822 176.667 -0.845 RESID 365 (T): N 121.793 121.793 120.905 0.888 RESID 365 (T): HA 4.575 4.575 4.701 -0.126 RESID 365 (T): C 172.171 172.171 173.032 -0.861 RESID 365 (T): CA 62.890 62.890 61.221 1.669 RESID 365 (T): CB 70.786 70.786 72.120 -1.334 RESID 366 (K): N 125.333 125.333 123.422 1.911 RESID 366 (K): HA 5.860 5.860 5.762 0.098 RESID 366 (K): C 176.078 176.078 175.876 0.202 RESID 366 (K): CA 54.618 54.618 54.812 -0.194 RESID 366 (K): CB 37.335 37.335 36.285 1.050 RESID 367 (R): N 121.286 121.286 120.807 0.479 RESID 367 (R): HA 4.470 4.470 4.524 -0.054 RESID 367 (R): C 174.065 174.065 173.497 0.568 RESID 367 (R): CA 57.464 57.464 55.297 2.167 RESID 367 (R): CB 35.582 35.582 34.729 0.853 RESID 368 (E): N 129.225 129.225 126.390 2.835 RESID 368 (E): HA 5.389 5.389 4.962 0.427 RESID 368 (E): C 175.754 175.754 175.571 0.183 RESID 368 (E): CA 55.946 55.946 55.705 0.241 RESID 368 (E): CB 29.944 29.944 30.624 -0.680 RESID 369 (I): N 128.084 128.084 127.240 0.844 RESID 369 (I): HA 4.444 4.444 4.268 0.176 RESID 369 (I): C 177.085 177.085 175.933 1.152 RESID 369 (I): CA 61.613 61.613 59.837 1.776 RESID 369 (I): CB 42.191 42.191 39.629 2.562 RESID 370 (G): N 116.805 116.805 116.617 0.188 RESID 370 (G): C 175.037 175.037 174.818 0.219 RESID 370 (G): CA 47.351 47.351 45.197 2.154 RESID 371 (G): N 105.788 105.788 105.008 0.780 RESID 371 (G): C 173.492 173.492 173.575 -0.083 RESID 371 (G): CA 44.752 44.752 44.907 -0.155 RESID 372 (Y): N 118.749 118.749 116.534 2.215 RESID 372 (Y): HA 4.893 4.893 5.155 -0.262 RESID 372 (Y): C 174.592 174.592 174.918 -0.326 RESID 372 (Y): CA 56.434 56.434 54.683 1.751 RESID 372 (Y): CB 42.516 42.516 39.902 2.614 RESID 373 (T): N 118.170 118.170 119.492 -1.322 RESID 373 (T): HA 4.563 4.563 4.620 -0.057 RESID 373 (T): C 175.141 175.141 173.793 1.348 RESID 373 (T): CA 63.555 63.555 62.867 0.688 RESID 373 (T): CB 68.637 68.637 68.960 -0.323 RESID 374 (Y): N 130.644 130.644 128.996 1.648 RESID 374 (Y): HA 5.183 5.183 5.444 -0.261 RESID 374 (Y): C 174.317 174.317 175.124 -0.807 RESID 374 (Y): CA 58.376 58.376 57.957 0.419 RESID 374 (Y): CB 40.563 40.563 39.728 0.835 RESID 375 (K): N 121.820 121.820 125.156 -3.336 RESID 375 (K): HA 5.198 5.198 5.344 -0.146 RESID 375 (K): C 174.897 174.897 174.700 0.197 RESID 375 (K): CA 54.815 54.815 54.610 0.205 RESID 375 (K): CB 36.822 36.822 35.994 0.828 RESID 376 (V): N 126.333 126.333 127.258 -0.925 RESID 376 (V): HA 4.186 4.186 4.322 -0.136 RESID 376 (V): C 174.698 174.698 175.684 -0.986 RESID 376 (V): CA 61.903 61.903 61.340 0.563 RESID 376 (V): CB 34.422 34.422 32.083 2.340 RESID 377 (V): N 127.415 127.415 128.857 -1.442 RESID 377 (V): HA 4.886 4.886 4.038 0.848 RESID 377 (V): C 179.952 179.952 177.238 2.714 RESID 377 (V): CA 61.031 61.031 63.865 -2.834 RESID 377 (V): CB 32.480 32.480 31.761 0.719 RESID 378 (F): N 131.660 131.660 117.646 14.014 RESID 378 (F): HA 3.900 3.900 4.102 -0.202 RESID 378 (F): CA 60.318 60.318 61.933 -1.615 RESID 378 (F): CB 37.821 37.821 37.554 0.267 RESID 379 (Y): N 111.498 111.498 117.058 -5.560 RESID 379 (Y): HA 2.952 2.952 4.248 -1.296 RESID 379 (Y): C 173.354 173.354 176.591 -3.237 RESID 379 (Y): CA 60.642 60.642 59.653 0.989 RESID 379 (Y): CB 35.393 35.393 39.371 -3.978 RESID 380 (E): N 115.360 115.360 117.834 -2.474 RESID 380 (E): HA 5.070 5.070 4.328 0.742 RESID 380 (E): C 174.225 174.225 175.542 -1.317 RESID 380 (E): CA 58.376 58.376 58.442 -0.066 RESID 380 (E): CB 32.156 32.156 31.324 0.832 RESID 381 (N): N 120.245 120.245 110.591 9.654 RESID 381 (N): HA 5.729 5.729 4.678 1.051 RESID 381 (N): C 172.133 172.133 172.714 -0.581 RESID 381 (N): CA 52.225 52.225 52.465 -0.240 RESID 381 (N): CB 42.105 42.105 39.452 2.653 RESID 382 (V): N 115.683 115.683 118.243 -2.560 RESID 382 (V): HA 4.890 4.890 5.190 -0.300 RESID 382 (V): C 174.072 174.072 174.436 -0.364 RESID 382 (V): CA 60.386 60.386 60.474 -0.088 RESID 382 (V): CB 35.425 35.425 33.643 1.782 RESID 383 (F): N 124.373 124.373 124.253 0.120 RESID 383 (F): HA 5.316 5.316 5.113 0.203 RESID 383 (F): C 174.592 174.592 174.405 0.187 RESID 383 (F): CA 57.388 57.388 56.029 1.359 RESID 383 (F): CB 45.087 45.087 43.567 1.520 RESID 384 (Q): N 121.774 121.774 119.413 2.361 RESID 384 (Q): HA 4.023 4.023 4.831 -0.808 RESID 384 (Q): C 174.408 174.408 176.022 -1.614 RESID 384 (Q): CA 54.694 54.694 53.974 0.720 RESID 384 (Q): CB 32.986 32.986 29.077 3.909 RESID 385 (D): N 127.342 127.342 128.332 -0.990 RESID 385 (D): HA 4.178 4.178 4.152 0.026 RESID 385 (D): C 176.394 176.394 176.308 0.086 RESID 385 (D): CA 58.135 58.135 57.551 0.584 RESID 385 (D): CB 39.226 39.226 39.579 -0.353 RESID 386 (S): N 118.793 118.793 114.009 4.784 RESID 386 (S): HA 4.606 4.606 4.543 0.063 RESID 386 (S): C 173.935 173.935 174.243 -0.308 RESID 386 (S): CA 58.700 58.700 58.428 0.272 RESID 386 (S): CB 63.999 63.999 65.905 -1.906 RESID 387 (I): N 125.125 125.125 123.405 1.720 RESID 387 (I): HA 4.063 4.063 4.171 -0.108 RESID 387 (I): C 175.248 175.248 174.354 0.894 RESID 387 (I): CA 61.372 61.372 61.211 0.161 RESID 387 (I): CB 38.327 38.327 39.189 -0.862 RESID 388 (L): N 130.240 130.240 129.129 1.111 RESID 388 (L): HA 3.715 3.715 4.567 -0.852 RESID 388 (L): C 176.058 176.058 176.465 -0.407 RESID 388 (L): CA 55.567 55.567 54.373 1.194 RESID 388 (L): CB 43.271 43.271 42.820 0.451 RESID 389 (L): N 128.636 128.636 127.911 0.725 RESID 389 (L): HA 4.123 4.123 4.151 -0.028 RESID 389 (L): C 175.126 175.126 177.386 -2.260 RESID 389 (L): CA 55.222 55.222 57.292 -2.070 RESID 389 (L): CB 41.444 41.444 41.554 -0.110 RESID 390 (G): N 129.225 129.225 101.584 27.641 RESID 390 (G): C 171.140 171.140 171.834 -0.694 RESID 390 (G): CA 45.751 45.751 45.108 0.644 RESID 391 (N): N 119.735 119.735 116.754 2.981 RESID 391 (N): HA 5.819 5.819 5.274 0.545 RESID 391 (N): C 176.882 176.882 174.320 2.562 RESID 391 (N): CA 52.209 52.209 52.143 0.066 RESID 391 (N): CB 41.951 41.951 42.982 -1.031 RESID 392 (F): N 124.120 124.120 123.096 1.024 RESID 392 (F): HA 3.166 3.166 4.184 -1.018 RESID 392 (F): CA 61.613 61.613 60.032 1.581 RESID 392 (F): CB 38.630 38.630 38.956 -0.326 RESID 393 (A): N 129.822 129.822 130.831 -1.009 RESID 393 (A): HA 4.312 4.312 4.303 0.009 RESID 393 (A): C 175.936 175.936 176.281 -0.345 RESID 393 (A): CA 52.993 52.993 52.347 0.645 RESID 393 (A): CB 21.700 21.700 20.555 1.145 RESID 394 (S): N 108.258 108.258 110.414 -2.156 RESID 394 (S): HA 4.256 4.256 4.195 0.061 RESID 394 (S): C 170.972 170.972 171.595 -0.623 RESID 394 (S): CA 58.531 58.531 57.286 1.245 RESID 394 (S): CB 64.801 64.801 65.412 -0.611 RESID 395 (Q): N 121.032 121.032 120.107 0.925 RESID 395 (Q): HA 4.644 4.644 4.688 -0.044 RESID 395 (Q): CA 55.139 55.139 54.673 0.466 RESID 395 (Q): CB 31.832 31.832 30.396 1.436 RESID 396 (E): N 127.885 127.885 125.905 1.980 RESID 396 (E): HA 4.422 4.422 4.485 -0.063 RESID 396 (E): CA 57.405 57.405 55.215 2.190 RESID 396 (E): CB 32.480 32.480 29.934 2.546 RESID 397 (G): N 121.260 121.260 117.048 4.212 RESID 397 (G): C 174.332 174.332 174.386 -0.054 RESID 397 (G): CA 48.017 48.017 46.426 1.591 RESID 398 (N): N 127.206 127.206 124.074 3.132 RESID 398 (N): HA 4.915 4.915 4.880 0.035 RESID 398 (N): C 172.835 172.835 174.685 -1.850 RESID 398 (N): CA 53.176 53.176 52.498 0.678 RESID 398 (N): CB 38.306 38.306 39.712 -1.406 RESID 399 (V): N 118.765 118.765 121.141 -2.376 RESID 399 (V): HA 4.924 4.924 4.677 0.247 RESID 399 (V): C 175.691 175.691 174.321 1.370 RESID 399 (V): CA 62.260 62.260 61.087 1.173 RESID 399 (V): CB 33.383 33.383 33.591 -0.208 RESID 400 (L): N 129.723 129.723 127.979 1.744 RESID 400 (L): HA 5.022 5.022 4.413 0.609 RESID 400 (L): C 174.866 174.866 175.206 -0.340 RESID 400 (L): CA 55.301 55.301 52.980 2.321 RESID 400 (L): CB 45.099 45.099 41.934 3.165 RESID 401 (K): N 122.753 122.753 123.385 -0.632 RESID 401 (K): HA 4.929 4.929 4.849 0.080 RESID 401 (K): C 174.790 174.790 174.630 0.160 RESID 401 (K): CA 56.670 56.670 53.705 2.965 RESID 401 (K): CB 33.451 33.451 35.540 -2.089 RESID 402 (Y): N 124.527 124.527 124.355 0.172 RESID 402 (Y): HA 4.852 4.852 5.403 -0.551 RESID 402 (Y): C 175.264 175.264 174.879 0.385 RESID 402 (Y): CA 56.439 56.439 56.380 0.059 RESID 402 (Y): CB 38.954 38.954 41.156 -2.202 RESID 403 (E): N 120.462 120.462 121.964 -1.502 RESID 403 (E): HA 4.969 4.969 4.851 0.118 RESID 403 (E): C 175.981 175.981 175.751 0.230 RESID 403 (E): CA 54.957 54.957 53.925 1.032 RESID 403 (E): CB 35.114 35.114 34.272 0.842 RESID 404 (N): N 116.295 116.295 116.195 0.100 RESID 404 (N): HA 4.048 4.048 4.295 -0.247 RESID 404 (N): C 175.416 175.416 174.236 1.180 RESID 404 (N): CA 55.073 55.073 53.919 1.154 RESID 404 (N): CB 36.965 36.965 37.290 -0.325 RESID 405 (G): N 104.077 104.077 105.472 -1.395 RESID 405 (G): C 172.713 172.713 173.732 -1.019 RESID 405 (G): CA 44.107 44.107 44.452 -0.345 RESID 406 (Q): N 117.883 117.883 119.042 -1.159 RESID 406 (Q): HA 4.373 4.373 4.400 -0.027 RESID 406 (Q): C 178.227 178.227 176.362 1.865 RESID 406 (Q): CA 57.489 57.489 55.820 1.669 RESID 406 (Q): CB 29.890 29.890 29.770 0.120 RESID 407 (S): N 121.774 121.774 116.768 5.006 RESID 407 (S): HA 4.307 4.307 4.175 0.132 RESID 407 (S): C 174.775 174.775 175.059 -0.284 RESID 407 (S): CA 60.965 60.965 60.181 0.784 RESID 407 (S): CB 63.555 63.555 63.517 0.038 RESID 408 (C): N 122.264 122.264 123.953 -1.689 RESID 408 (C): HA 4.852 4.852 4.601 0.251 RESID 408 (C): C 178.776 178.776 173.875 4.901 RESID 408 (C): CA 55.139 55.139 58.985 -3.846 RESID 408 (C): CB 44.133 44.133 26.803 17.330 RESID 409 (A): N 115.865 115.865 123.650 -7.785 RESID 409 (A): HA 4.225 4.225 4.235 -0.010 RESID 409 (A): CA 52.869 52.869 52.017 0.852 RESID 409 (A): CB 60.310 60.310 18.696 41.614 RESID 410 (N): N 115.351 115.351 119.999 -4.648 RESID 410 (N): HA 4.683 4.683 4.592 0.091 RESID 410 (N): C 174.668 174.668 175.834 -1.166 RESID 410 (N): CA 53.516 53.516 53.449 0.067 RESID 410 (N): CB 38.955 38.955 38.436 0.519 RESID 411 (G): N 107.817 107.817 108.600 -0.783 RESID 411 (G): CA 45.750 45.750 43.782 1.968 RESID 412 (P): HA 4.530 4.530 4.489 0.041 RESID 412 (P): C 176.562 176.562 175.870 0.692 RESID 412 (P): CA 63.546 63.546 62.615 0.931 RESID 412 (P): CB 32.803 32.803 29.630 3.174 RESID 413 (H): N 114.518 114.518 113.396 1.122 RESID 413 (H): HA 4.373 4.373 4.120 0.253 RESID 413 (H): C 175.997 175.997 174.736 1.261 RESID 413 (H): CA 57.398 57.398 57.545 -0.147 RESID 413 (H): CB 30.687 30.687 28.581 2.106 RESID 414 (R): N 122.589 122.589 119.869 2.720 RESID 414 (R): HA 5.053 5.053 4.834 0.219 RESID 414 (R): C 173.981 173.981 176.101 -2.120 RESID 414 (R): CA 56.751 56.751 56.680 0.071 RESID 414 (R): CB 33.451 33.451 32.224 1.227 RESID 415 (S): N 111.423 111.423 113.929 -2.506 RESID 415 (S): HA 5.067 5.067 5.147 -0.080 RESID 415 (S): C 173.522 173.522 172.572 0.950 RESID 415 (S): CA 58.052 58.052 56.811 1.241 RESID 415 (S): CB 66.445 66.445 67.303 -0.858 RESID 416 (A): N 118.915 118.915 122.452 -3.537 RESID 416 (A): HA 5.700 5.700 5.330 0.370 RESID 416 (A): CA 50.931 50.931 50.887 0.044 RESID 416 (A): CB 21.821 21.821 22.949 -1.128 RESID 417 (I): N 124.237 124.237 124.289 -0.052 RESID 417 (I): HA 4.358 4.358 5.032 -0.674 RESID 417 (I): CA 60.965 60.965 59.135 1.830 RESID 417 (I): CB 38.954 38.954 41.662 -2.708 RESID 418 (V): N 131.353 131.353 131.948 -0.595 RESID 418 (V): HA 5.224 5.224 4.845 0.379 RESID 418 (V): C 175.050 175.050 175.356 -0.306 RESID 418 (V): CA 60.965 60.965 61.075 -0.110 RESID 418 (V): CB 33.775 33.775 31.868 1.907 RESID 419 (T): N 124.310 124.310 125.785 -1.475 RESID 419 (T): HA 4.999 4.999 4.578 0.421 RESID 419 (T): C 173.889 173.889 173.067 0.822 RESID 419 (T): CA 62.260 62.260 61.293 0.967 RESID 419 (T): CB 70.005 70.005 69.485 0.520 RESID 420 (V): N 126.219 126.219 127.311 -1.092 RESID 420 (V): HA 4.608 4.608 4.757 -0.149 RESID 420 (V): C 174.836 174.836 176.479 -1.643 RESID 420 (V): CA 61.289 61.289 60.835 0.454 RESID 420 (V): CB 33.127 33.127 33.330 -0.203 RESID 421 (E): N 125.264 125.264 125.040 0.224 RESID 421 (E): HA 4.787 4.787 4.445 0.342 RESID 421 (E): C 175.157 175.157 175.629 -0.472 RESID 421 (E): CA 54.168 54.168 54.928 -0.760 RESID 421 (E): CB 33.451 33.451 29.942 3.509 RESID 422 (C): N 119.445 119.445 119.433 0.012 RESID 422 (C): HA 4.508 4.508 4.374 0.134 RESID 422 (C): C 174.637 174.637 173.514 1.123 RESID 422 (C): CA 57.084 57.084 59.152 -2.068 RESID 422 (C): CB 39.228 39.228 26.373 12.855 RESID 423 (G): N 114.615 114.615 111.434 3.181 RESID 423 (G): C 171.797 171.797 172.720 -0.923 RESID 423 (G): CA 45.074 45.074 44.957 0.117 RESID 424 (V): N 115.240 115.240 117.717 -2.477 RESID 424 (V): HA 4.009 4.009 4.200 -0.191 RESID 424 (V): C 175.829 175.829 175.321 0.508 RESID 424 (V): CA 64.257 64.257 63.665 0.592 RESID 424 (V): CB 32.480 32.480 32.006 0.474 RESID 425 (E): N 116.289 116.289 119.305 -3.016 RESID 425 (E): HA 4.572 4.572 4.521 0.051 RESID 425 (E): C 175.264 175.264 174.816 0.448 RESID 425 (E): CA 54.168 54.168 54.328 -0.160 RESID 425 (E): CB 33.775 33.775 31.516 2.259 RESID 426 (N): N 121.630 121.630 120.372 1.258 RESID 426 (N): HA 5.661 5.661 5.285 0.376 RESID 426 (N): C 176.165 176.165 174.761 1.404 RESID 426 (N): CA 53.593 53.593 53.438 0.155 RESID 426 (N): CB 38.542 38.542 38.558 -0.016 RESID 427 (E): N 123.287 123.287 122.049 1.238 RESID 427 (E): HA 4.748 4.748 4.832 -0.084 RESID 427 (E): C 175.706 175.706 174.521 1.185 RESID 427 (E): CA 55.642 55.642 54.379 1.263 RESID 427 (E): CB 34.673 34.673 33.737 0.936 RESID 428 (I): N 125.867 125.867 124.034 1.833 RESID 428 (I): HA 4.165 4.165 4.417 -0.252 RESID 428 (I): C 174.698 174.698 175.901 -1.203 RESID 428 (I): CA 62.584 62.584 61.354 1.230 RESID 428 (I): CB 38.650 38.650 37.842 0.808 RESID 429 (V): N 128.256 128.256 127.096 1.160 RESID 429 (V): HA 3.943 3.943 4.003 -0.060 RESID 429 (V): C 176.134 176.134 176.430 -0.296 RESID 429 (V): CA 64.484 64.484 63.617 0.867 RESID 429 (V): CB 33.160 33.160 32.471 0.689 RESID 430 (S): N 110.016 110.016 113.309 -3.293 RESID 430 (S): HA 4.593 4.593 4.589 0.004 RESID 430 (S): C 172.194 172.194 172.440 -0.246 RESID 430 (S): CA 57.728 57.728 57.596 0.132 RESID 430 (S): CB 65.150 65.150 66.195 -1.045 RESID 431 (V): N 120.091 120.091 122.129 -2.038 RESID 431 (V): HA 4.584 4.584 5.320 -0.736 RESID 431 (V): C 174.065 174.065 174.786 -0.721 RESID 431 (V): CA 62.260 62.260 60.787 1.473 RESID 431 (V): CB 35.425 35.425 33.818 1.607 RESID 432 (L): N 129.080 129.080 129.459 -0.379 RESID 432 (L): HA 4.713 4.713 4.846 -0.133 RESID 432 (L): C 174.943 174.943 174.888 0.055 RESID 432 (L): CA 53.973 53.973 53.521 0.452 RESID 432 (L): CB 46.447 46.447 46.324 0.123 RESID 433 (E): N 127.939 127.939 128.310 -0.371 RESID 433 (E): HA 4.295 4.295 4.223 0.072 RESID 433 (E): C 175.172 175.172 175.345 -0.173 RESID 433 (E): CA 55.187 55.187 56.101 -0.914 RESID 433 (E): CB 29.729 29.729 29.151 0.577 RESID 434 (A): N 131.855 131.855 129.697 2.158 RESID 434 (A): HA 4.324 4.324 4.494 -0.170 RESID 434 (A): C 177.646 177.646 177.141 0.505 RESID 434 (A): CA 53.214 53.214 52.703 0.511 RESID 434 (A): CB 19.383 19.383 20.496 -1.113 RESID 435 (Q): N 116.818 116.818 118.367 -1.549 RESID 435 (Q): HA 4.295 4.295 4.537 -0.242 RESID 435 (Q): C 175.019 175.019 175.059 -0.040 RESID 435 (Q): CA 55.463 55.463 53.361 2.103 RESID 435 (Q): CB 30.537 30.537 31.820 -1.283 RESID 436 (K): N 118.595 118.595 121.238 -2.643 RESID 436 (K): HA 3.819 3.819 4.035 -0.216 RESID 436 (K): C 176.882 176.882 176.050 0.832 RESID 436 (K): CA 57.820 57.820 56.735 1.085 RESID 436 (K): CB 31.185 31.185 29.483 1.702 RESID 437 (C): N 114.157 114.157 115.662 -1.505 RESID 437 (C): HA 4.001 4.001 3.870 0.131 RESID 437 (C): C 171.491 171.491 173.925 -2.434 RESID 437 (C): CA 57.722 57.722 59.700 -1.978 RESID 437 (C): CB 42.191 42.191 25.194 16.997 RESID 438 (E): N 119.683 119.683 119.783 -0.100 RESID 438 (E): HA 4.861 4.861 5.148 -0.287 RESID 438 (E): C 174.943 174.943 175.101 -0.158 RESID 438 (E): CA 55.463 55.463 54.484 0.979 RESID 438 (E): CB 32.156 32.156 32.340 -0.184 RESID 439 (Y): N 123.930 123.930 125.146 -1.216 RESID 439 (Y): HA 4.941 4.941 4.864 0.077 RESID 439 (Y): C 174.805 174.805 175.714 -0.909 RESID 439 (Y): CA 57.917 57.917 57.254 0.663 RESID 439 (Y): CB 40.249 40.249 39.534 0.715 RESID 440 (L): N 124.756 124.756 125.012 -0.256 RESID 440 (L): HA 5.116 5.116 4.546 0.570 RESID 440 (L): C 176.623 176.623 176.111 0.512 RESID 440 (L): CA 54.163 54.163 55.094 -0.931 RESID 440 (L): CB 42.191 42.191 41.748 0.443 RESID 441 (I): N 127.740 127.740 125.056 2.684 RESID 441 (I): HA 4.883 4.883 4.885 -0.002 RESID 441 (I): C 173.828 173.828 175.121 -1.293 RESID 441 (I): CA 60.537 60.537 59.941 0.596 RESID 441 (I): CB 40.799 40.799 40.139 0.660 RESID 442 (K): N 128.166 128.166 127.221 0.945 RESID 442 (K): HA 5.131 5.131 5.479 -0.348 RESID 442 (K): C 175.874 175.874 175.802 0.072 RESID 442 (K): CA 55.301 55.301 54.126 1.175 RESID 442 (K): CB 33.383 33.383 34.987 -1.604 RESID 443 (M): N 123.613 123.613 122.120 1.493 RESID 443 (M): HA 5.476 5.476 5.639 -0.163 RESID 443 (M): C 175.233 175.233 174.234 0.999 RESID 443 (M): CA 54.804 54.804 54.373 0.431 RESID 443 (M): CB 39.200 39.200 38.565 0.635 RESID 444 (K): N 119.622 119.622 118.987 0.635 RESID 444 (K): HA 5.511 5.511 4.757 0.754 RESID 444 (K): C 176.424 176.424 173.896 2.528 RESID 444 (K): CA 54.168 54.168 55.300 -1.132 RESID 444 (K): CB 37.015 37.015 35.677 1.338 RESID 445 (S): N 109.744 109.744 114.073 -4.329 RESID 445 (S): HA 4.961 4.961 5.111 -0.150 RESID 445 (S): CA 56.110 56.110 55.534 0.576 RESID 445 (S): CB 66.445 66.445 66.332 0.113 RESID 446 (P): HA 5.080 5.080 4.503 0.577 RESID 446 (P): CA 64.664 64.664 64.993 -0.329 RESID 446 (P): CB 31.832 31.832 32.069 -0.237 RESID 447 (A): N 120.167 120.167 119.395 0.772 RESID 447 (A): HA 4.285 4.285 4.193 0.092 RESID 447 (A): C 177.646 177.646 178.929 -1.283 RESID 447 (A): CA 52.873 52.873 53.818 -0.945 RESID 447 (A): CB 19.879 19.879 18.210 1.669 RESID 448 (A): N 116.723 116.723 117.912 -1.189 RESID 448 (A): HA 3.944 3.944 4.436 -0.492 RESID 448 (A): C 176.714 176.714 177.405 -0.691 RESID 448 (A): CA 58.052 58.052 52.555 5.497 RESID 448 (A): CB 18.908 18.908 18.446 0.462 RESID 449 (C): N 117.982 117.982 117.225 0.757 RESID 449 (C): HA 4.752 4.752 4.462 0.290 RESID 449 (C): C 173.782 173.782 175.126 -1.344 RESID 449 (C): CA 55.786 55.786 59.576 -3.790 RESID 449 (C): CB 42.838 42.838 26.541 16.297 N HA C CA CB H RESID 360 (I): ----- 0.650 ----- 0.575 0.998 ----- RESID 362 (G): 4.738 ----- 0.819 1.609 ----- ----- RESID 363 (M): -1.280 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.845 ----- ----- ----- RESID 365 (T): 0.888 -0.126 -0.861 1.669 -1.334 ----- RESID 366 (K): 1.911 0.098 0.202 -0.194 1.050 ----- RESID 367 (R): 0.479 -0.054 0.568 2.167 0.853 ----- RESID 368 (E): 2.835 0.427 0.183 0.241 -0.680 ----- RESID 369 (I): 0.844 0.176 1.152 1.776 2.562 ----- RESID 370 (G): 0.188 ----- 0.219 2.154 ----- ----- RESID 371 (G): 0.780 ----- -0.083 -0.155 ----- ----- RESID 372 (Y): 2.215 -0.262 -0.326 1.751 2.614 ----- RESID 373 (T): -1.322 -0.057 1.348 0.688 -0.323 ----- RESID 374 (Y): 1.648 -0.261 -0.807 0.419 0.835 ----- RESID 375 (K): -3.336 -0.146 0.197 0.205 0.828 ----- RESID 376 (V): -0.925 -0.136 -0.986 0.563 2.340 ----- RESID 377 (V): -1.442 0.848 2.714 -2.834 0.719 ----- RESID 378 (F): 14.014 -0.202 ----- -1.615 0.267 ----- RESID 379 (Y): -5.560 -1.296 -3.237 0.989 -3.978 ----- RESID 380 (E): -2.474 0.742 -1.317 -0.066 0.832 ----- RESID 381 (N): 9.654 1.051 -0.581 -0.240 2.653 ----- RESID 382 (V): -2.560 -0.300 -0.364 -0.088 1.782 ----- RESID 383 (F): 0.120 0.203 0.187 1.359 1.520 ----- RESID 384 (Q): 2.361 -0.808 -1.614 0.720 3.909 ----- RESID 385 (D): -0.990 0.026 0.086 0.584 -0.353 ----- RESID 386 (S): 4.784 0.063 -0.308 0.272 -1.906 ----- RESID 387 (I): 1.720 -0.108 0.894 0.161 -0.862 ----- RESID 388 (L): 1.111 -0.852 -0.407 1.194 0.451 ----- RESID 389 (L): 0.725 -0.028 -2.260 -2.070 -0.110 ----- RESID 390 (G): 27.641 ----- -0.694 0.644 ----- ----- RESID 391 (N): 2.981 0.545 2.562 0.066 -1.031 ----- RESID 392 (F): 1.024 -1.018 ----- 1.581 -0.326 ----- RESID 393 (A): -1.009 0.009 -0.345 0.645 1.145 ----- RESID 394 (S): -2.156 0.061 -0.623 1.245 -0.611 ----- RESID 395 (Q): 0.925 -0.044 ----- 0.466 1.436 ----- RESID 396 (E): 1.980 -0.063 ----- 2.190 2.546 ----- RESID 397 (G): 4.212 ----- -0.054 1.591 ----- ----- RESID 398 (N): 3.132 0.035 -1.850 0.678 -1.406 ----- RESID 399 (V): -2.376 0.247 1.370 1.173 -0.208 ----- RESID 400 (L): 1.744 0.609 -0.340 2.321 3.165 ----- RESID 401 (K): -0.632 0.080 0.160 2.965 -2.089 ----- RESID 402 (Y): 0.172 -0.551 0.385 0.059 -2.202 ----- RESID 403 (E): -1.502 0.118 0.230 1.032 0.842 ----- RESID 404 (N): 0.100 -0.247 1.180 1.154 -0.325 ----- RESID 405 (G): -1.395 ----- -1.019 -0.345 ----- ----- RESID 406 (Q): -1.159 -0.027 1.865 1.669 0.120 ----- RESID 407 (S): 5.006 0.132 -0.284 0.784 0.038 ----- RESID 408 (C): -1.689 0.251 4.901 -3.846 17.330 ----- RESID 409 (A): -7.785 -0.010 ----- 0.852 41.614 ----- RESID 410 (N): -4.648 0.091 -1.166 0.067 0.519 ----- RESID 411 (G): -0.783 ----- ----- 1.968 ----- ----- RESID 412 (P): ----- 0.041 0.692 0.931 3.174 ----- RESID 413 (H): 1.122 0.253 1.261 -0.147 2.106 ----- RESID 414 (R): 2.720 0.219 -2.120 0.071 1.227 ----- RESID 415 (S): -2.506 -0.080 0.950 1.241 -0.858 ----- RESID 416 (A): -3.537 0.370 ----- 0.044 -1.128 ----- RESID 417 (I): -0.052 -0.674 ----- 1.830 -2.708 ----- RESID 418 (V): -0.595 0.379 -0.306 -0.110 1.907 ----- RESID 419 (T): -1.475 0.421 0.822 0.967 0.520 ----- RESID 420 (V): -1.092 -0.149 -1.643 0.454 -0.203 ----- RESID 421 (E): 0.224 0.342 -0.472 -0.760 3.509 ----- RESID 422 (C): 0.012 0.134 1.123 -2.068 12.855 ----- RESID 423 (G): 3.181 ----- -0.923 0.117 ----- ----- RESID 424 (V): -2.477 -0.191 0.508 0.592 0.474 ----- RESID 425 (E): -3.016 0.051 0.448 -0.160 2.259 ----- RESID 426 (N): 1.258 0.376 1.404 0.155 -0.016 ----- RESID 427 (E): 1.238 -0.084 1.185 1.263 0.936 ----- RESID 428 (I): 1.833 -0.252 -1.203 1.230 0.808 ----- RESID 429 (V): 1.160 -0.060 -0.296 0.867 0.689 ----- RESID 430 (S): -3.293 0.004 -0.246 0.132 -1.045 ----- RESID 431 (V): -2.038 -0.736 -0.721 1.473 1.607 ----- RESID 432 (L): -0.379 -0.133 0.055 0.452 0.123 ----- RESID 433 (E): -0.371 0.072 -0.173 -0.914 0.577 ----- RESID 434 (A): 2.158 -0.170 0.505 0.511 -1.113 ----- RESID 435 (Q): -1.549 -0.242 -0.040 2.103 -1.283 ----- RESID 436 (K): -2.643 -0.216 0.832 1.085 1.702 ----- RESID 437 (C): -1.505 0.131 -2.434 -1.978 16.997 ----- RESID 438 (E): -0.100 -0.287 -0.158 0.979 -0.184 ----- RESID 439 (Y): -1.216 0.077 -0.909 0.663 0.715 ----- RESID 440 (L): -0.256 0.570 0.512 -0.931 0.443 ----- RESID 441 (I): 2.684 -0.002 -1.293 0.596 0.660 ----- RESID 442 (K): 0.945 -0.348 0.072 1.175 -1.604 ----- RESID 443 (M): 1.493 -0.163 0.999 0.431 0.635 ----- RESID 444 (K): 0.635 0.754 2.528 -1.132 1.338 ----- RESID 445 (S): -4.329 -0.150 ----- 0.576 0.113 ----- RESID 446 (P): ----- 0.577 ----- -0.329 -0.237 ----- RESID 447 (A): 0.772 0.092 -1.283 -0.945 1.669 ----- RESID 448 (A): -1.189 -0.492 -0.691 5.497 0.462 ----- RESID 449 (C): 0.757 0.290 -1.344 -3.790 16.297 ----- DATA CS_STAT_INFO N RMS: 4.195 ppm Count: 85 Average Difference: -0.512 +/- 4.188 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 88 Average Difference: -0.001 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 77 Average Difference: 0.020 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 88 Average Difference: -0.475 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 6.050 ppm Count: 80 Average Difference: -1.736 +/- 5.832 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.319 0.187 RESID 359 (A): CA 51.578 51.578 51.408 0.170 RESID 359 (A): CB 18.908 18.908 19.596 -0.688 RESID 360 (I): HA 4.756 4.756 3.932 0.824 RESID 360 (I): CA 60.965 60.965 60.778 0.187 RESID 360 (I): CB 38.954 38.954 38.414 0.539 RESID 362 (G): N 113.827 113.827 109.480 4.347 RESID 362 (G): C 174.372 174.372 173.227 1.145 RESID 362 (G): CA 45.751 45.751 44.830 0.921 RESID 363 (M): N 121.177 121.177 121.367 -0.190 RESID 364 (E): C 175.822 175.822 176.819 -0.997 RESID 365 (T): N 121.793 121.793 117.578 4.215 RESID 365 (T): HA 4.575 4.575 4.738 -0.163 RESID 365 (T): C 172.171 172.171 172.941 -0.770 RESID 365 (T): CA 62.890 62.890 61.748 1.143 RESID 365 (T): CB 70.786 70.786 70.512 0.274 RESID 366 (K): N 125.333 125.333 123.564 1.769 RESID 366 (K): HA 5.860 5.860 5.505 0.355 RESID 366 (K): C 176.078 176.078 175.279 0.799 RESID 366 (K): CA 54.618 54.618 54.816 -0.198 RESID 366 (K): CB 37.335 37.335 36.206 1.129 RESID 367 (R): N 121.286 121.286 120.593 0.693 RESID 367 (R): HA 4.470 4.470 4.496 -0.026 RESID 367 (R): C 174.065 174.065 173.854 0.211 RESID 367 (R): CA 57.464 57.464 55.106 2.358 RESID 367 (R): CB 35.582 35.582 34.714 0.868 RESID 368 (E): N 129.225 129.225 125.305 3.920 RESID 368 (E): HA 5.389 5.389 4.818 0.571 RESID 368 (E): C 175.754 175.754 175.335 0.419 RESID 368 (E): CA 55.946 55.946 55.088 0.858 RESID 368 (E): CB 29.944 29.944 29.690 0.254 RESID 369 (I): N 128.084 128.084 124.547 3.537 RESID 369 (I): HA 4.444 4.444 4.176 0.268 RESID 369 (I): C 177.085 177.085 176.054 1.031 RESID 369 (I): CA 61.613 61.613 60.082 1.531 RESID 369 (I): CB 42.191 42.191 39.114 3.077 RESID 370 (G): N 116.805 116.805 116.121 0.684 RESID 370 (G): C 175.037 175.037 174.875 0.162 RESID 370 (G): CA 47.351 47.351 45.137 2.214 RESID 371 (G): N 105.788 105.788 105.790 -0.002 RESID 371 (G): C 173.492 173.492 173.718 -0.226 RESID 371 (G): CA 44.752 44.752 44.733 0.018 RESID 372 (Y): N 118.749 118.749 118.419 0.330 RESID 372 (Y): HA 4.893 4.893 4.867 0.026 RESID 372 (Y): C 174.592 174.592 174.514 0.078 RESID 372 (Y): CA 56.434 56.434 54.384 2.050 RESID 372 (Y): CB 42.516 42.516 38.821 3.695 RESID 373 (T): N 118.170 118.170 120.348 -2.178 RESID 373 (T): HA 4.563 4.563 4.665 -0.102 RESID 373 (T): C 175.141 175.141 173.839 1.302 RESID 373 (T): CA 63.555 63.555 62.716 0.839 RESID 373 (T): CB 68.637 68.637 69.033 -0.396 RESID 374 (Y): N 130.644 130.644 129.170 1.474 RESID 374 (Y): HA 5.183 5.183 5.462 -0.279 RESID 374 (Y): C 174.317 174.317 175.017 -0.700 RESID 374 (Y): CA 58.376 58.376 57.776 0.600 RESID 374 (Y): CB 40.563 40.563 39.511 1.052 RESID 375 (K): N 121.820 121.820 125.303 -3.483 RESID 375 (K): HA 5.198 5.198 5.018 0.180 RESID 375 (K): C 174.897 174.897 174.579 0.318 RESID 375 (K): CA 54.815 54.815 54.959 -0.144 RESID 375 (K): CB 36.822 36.822 35.971 0.851 RESID 376 (V): N 126.333 126.333 127.393 -1.060 RESID 376 (V): HA 4.186 4.186 4.283 -0.097 RESID 376 (V): C 174.698 174.698 174.986 -0.288 RESID 376 (V): CA 61.903 61.903 61.386 0.517 RESID 376 (V): CB 34.422 34.422 32.248 2.174 RESID 377 (V): N 127.415 127.415 127.092 0.323 RESID 377 (V): HA 4.886 4.886 4.297 0.589 RESID 377 (V): C 179.952 179.952 177.150 2.802 RESID 377 (V): CA 61.031 61.031 62.672 -1.641 RESID 377 (V): CB 32.480 32.480 32.104 0.376 RESID 378 (F): N 131.660 131.660 119.237 12.423 RESID 378 (F): HA 3.900 3.900 3.909 -0.009 RESID 378 (F): CA 60.318 60.318 61.954 -1.636 RESID 378 (F): CB 37.821 37.821 37.346 0.475 RESID 379 (Y): N 111.498 111.498 117.853 -6.355 RESID 379 (Y): HA 2.952 2.952 3.777 -0.825 RESID 379 (Y): C 173.354 173.354 176.737 -3.383 RESID 379 (Y): CA 60.642 60.642 60.677 -0.035 RESID 379 (Y): CB 35.393 35.393 38.479 -3.086 RESID 380 (E): N 115.360 115.360 118.303 -2.943 RESID 380 (E): HA 5.070 5.070 4.353 0.717 RESID 380 (E): C 174.225 174.225 175.637 -1.412 RESID 380 (E): CA 58.376 58.376 57.919 0.457 RESID 380 (E): CB 32.156 32.156 31.287 0.869 RESID 381 (N): N 120.245 120.245 111.305 8.940 RESID 381 (N): HA 5.729 5.729 4.746 0.983 RESID 381 (N): C 172.133 172.133 172.813 -0.680 RESID 381 (N): CA 52.225 52.225 52.578 -0.353 RESID 381 (N): CB 42.105 42.105 40.623 1.482 RESID 382 (V): N 115.683 115.683 118.233 -2.550 RESID 382 (V): HA 4.890 4.890 5.200 -0.310 RESID 382 (V): C 174.072 174.072 174.427 -0.355 RESID 382 (V): CA 60.386 60.386 60.266 0.120 RESID 382 (V): CB 35.425 35.425 34.256 1.169 RESID 383 (F): N 124.373 124.373 124.345 0.028 RESID 383 (F): HA 5.316 5.316 4.998 0.318 RESID 383 (F): C 174.592 174.592 174.225 0.367 RESID 383 (F): CA 57.388 57.388 55.976 1.412 RESID 383 (F): CB 45.087 45.087 43.592 1.495 RESID 384 (Q): N 121.774 121.774 117.536 4.238 RESID 384 (Q): HA 4.023 4.023 4.875 -0.852 RESID 384 (Q): C 174.408 174.408 175.836 -1.428 RESID 384 (Q): CA 54.694 54.694 53.782 0.912 RESID 384 (Q): CB 32.986 32.986 29.432 3.554 RESID 385 (D): N 127.342 127.342 128.268 -0.926 RESID 385 (D): HA 4.178 4.178 4.103 0.075 RESID 385 (D): C 176.394 176.394 175.993 0.401 RESID 385 (D): CA 58.135 58.135 57.279 0.856 RESID 385 (D): CB 39.226 39.226 39.962 -0.736 RESID 386 (S): N 118.793 118.793 113.368 5.425 RESID 386 (S): HA 4.606 4.606 4.618 -0.012 RESID 386 (S): C 173.935 173.935 173.641 0.294 RESID 386 (S): CA 58.700 58.700 58.401 0.299 RESID 386 (S): CB 63.999 63.999 65.490 -1.492 RESID 387 (I): N 125.125 125.125 123.886 1.239 RESID 387 (I): HA 4.063 4.063 4.338 -0.275 RESID 387 (I): C 175.248 175.248 174.348 0.900 RESID 387 (I): CA 61.372 61.372 59.255 2.117 RESID 387 (I): CB 38.327 38.327 38.595 -0.268 RESID 388 (L): N 130.240 130.240 128.309 1.931 RESID 388 (L): HA 3.715 3.715 4.440 -0.725 RESID 388 (L): C 176.058 176.058 176.240 -0.182 RESID 388 (L): CA 55.567 55.567 54.863 0.704 RESID 388 (L): CB 43.271 43.271 42.915 0.356 RESID 389 (L): N 128.636 128.636 127.163 1.473 RESID 389 (L): HA 4.123 4.123 4.231 -0.108 RESID 389 (L): C 175.126 175.126 177.270 -2.144 RESID 389 (L): CA 55.222 55.222 57.021 -1.799 RESID 389 (L): CB 41.444 41.444 42.226 -0.782 RESID 390 (G): N 129.225 129.225 102.019 27.206 RESID 390 (G): C 171.140 171.140 171.678 -0.538 RESID 390 (G): CA 45.751 45.751 44.810 0.941 RESID 391 (N): N 119.735 119.735 117.327 2.408 RESID 391 (N): HA 5.819 5.819 5.188 0.631 RESID 391 (N): C 176.882 176.882 173.924 2.958 RESID 391 (N): CA 52.209 52.209 52.294 -0.085 RESID 391 (N): CB 41.951 41.951 42.840 -0.889 RESID 392 (F): N 124.120 124.120 124.737 -0.617 RESID 392 (F): HA 3.166 3.166 4.197 -1.031 RESID 392 (F): CA 61.613 61.613 59.690 1.923 RESID 392 (F): CB 38.630 38.630 38.906 -0.276 RESID 393 (A): N 129.822 129.822 130.472 -0.650 RESID 393 (A): HA 4.312 4.312 4.397 -0.085 RESID 393 (A): C 175.936 175.936 176.244 -0.308 RESID 393 (A): CA 52.993 52.993 51.862 1.131 RESID 393 (A): CB 21.700 21.700 20.918 0.782 RESID 394 (S): N 108.258 108.258 114.231 -5.973 RESID 394 (S): HA 4.256 4.256 4.412 -0.156 RESID 394 (S): C 170.972 170.972 172.173 -1.201 RESID 394 (S): CA 58.531 58.531 57.485 1.046 RESID 394 (S): CB 64.801 64.801 65.920 -1.119 RESID 395 (Q): N 121.032 121.032 124.599 -3.567 RESID 395 (Q): HA 4.644 4.644 4.753 -0.109 RESID 395 (Q): CA 55.139 55.139 55.010 0.129 RESID 395 (Q): CB 31.832 31.832 30.571 1.261 RESID 396 (E): N 127.885 127.885 128.362 -0.477 RESID 396 (E): HA 4.422 4.422 4.540 -0.118 RESID 396 (E): CA 57.405 57.405 55.123 2.282 RESID 396 (E): CB 32.480 32.480 30.098 2.382 RESID 397 (G): N 121.260 121.260 116.978 4.282 RESID 397 (G): C 174.332 174.332 174.380 -0.048 RESID 397 (G): CA 48.017 48.017 46.986 1.031 RESID 398 (N): N 127.206 127.206 123.330 3.876 RESID 398 (N): HA 4.915 4.915 4.860 0.055 RESID 398 (N): C 172.835 172.835 175.316 -2.481 RESID 398 (N): CA 53.176 53.176 53.081 0.095 RESID 398 (N): CB 38.306 38.306 39.393 -1.087 RESID 399 (V): N 118.765 118.765 121.492 -2.727 RESID 399 (V): HA 4.924 4.924 4.265 0.659 RESID 399 (V): C 175.691 175.691 174.487 1.204 RESID 399 (V): CA 62.260 62.260 62.210 0.050 RESID 399 (V): CB 33.383 33.383 32.849 0.534 RESID 400 (L): N 129.723 129.723 127.797 1.926 RESID 400 (L): HA 5.022 5.022 4.559 0.463 RESID 400 (L): C 174.866 174.866 175.213 -0.347 RESID 400 (L): CA 55.301 55.301 53.563 1.738 RESID 400 (L): CB 45.099 45.099 42.850 2.249 RESID 401 (K): N 122.753 122.753 124.286 -1.533 RESID 401 (K): HA 4.929 4.929 4.822 0.107 RESID 401 (K): C 174.790 174.790 174.641 0.149 RESID 401 (K): CA 56.670 56.670 53.889 2.781 RESID 401 (K): CB 33.451 33.451 34.368 -0.917 RESID 402 (Y): N 124.527 124.527 127.201 -2.674 RESID 402 (Y): HA 4.852 4.852 5.313 -0.461 RESID 402 (Y): C 175.264 175.264 175.439 -0.175 RESID 402 (Y): CA 56.439 56.439 56.794 -0.355 RESID 402 (Y): CB 38.954 38.954 39.681 -0.727 RESID 403 (E): N 120.462 120.462 122.410 -1.948 RESID 403 (E): HA 4.969 4.969 4.731 0.238 RESID 403 (E): C 175.981 175.981 176.520 -0.539 RESID 403 (E): CA 54.957 54.957 54.318 0.639 RESID 403 (E): CB 35.114 35.114 33.116 1.998 RESID 404 (N): N 116.295 116.295 116.542 -0.247 RESID 404 (N): HA 4.048 4.048 4.043 0.005 RESID 404 (N): C 175.416 175.416 174.835 0.581 RESID 404 (N): CA 55.073 55.073 54.301 0.772 RESID 404 (N): CB 36.965 36.965 36.627 0.339 RESID 405 (G): N 104.077 104.077 107.034 -2.957 RESID 405 (G): C 172.713 172.713 173.283 -0.570 RESID 405 (G): CA 44.107 44.107 44.789 -0.682 RESID 406 (Q): N 117.883 117.883 119.966 -2.083 RESID 406 (Q): HA 4.373 4.373 4.547 -0.174 RESID 406 (Q): C 178.227 178.227 176.197 2.030 RESID 406 (Q): CA 57.489 57.489 55.527 1.962 RESID 406 (Q): CB 29.890 29.890 30.299 -0.409 RESID 407 (S): N 121.774 121.774 118.526 3.248 RESID 407 (S): HA 4.307 4.307 4.018 0.289 RESID 407 (S): C 174.775 174.775 174.568 0.207 RESID 407 (S): CA 60.965 60.965 60.152 0.813 RESID 407 (S): CB 63.555 63.555 63.133 0.423 RESID 408 (C): N 122.264 122.264 124.542 -2.278 RESID 408 (C): HA 4.852 4.852 4.222 0.630 RESID 408 (C): C 178.776 178.776 174.691 4.085 RESID 408 (C): CA 55.139 55.139 60.416 -5.277 RESID 408 (C): CB 44.133 44.133 27.132 17.001 RESID 409 (A): N 115.865 115.865 120.651 -4.786 RESID 409 (A): HA 4.225 4.225 4.296 -0.071 RESID 409 (A): CA 52.869 52.869 53.197 -0.328 RESID 409 (A): CB 60.310 60.310 18.904 41.406 RESID 410 (N): N 115.351 115.351 118.018 -2.667 RESID 410 (N): HA 4.683 4.683 4.767 -0.084 RESID 410 (N): C 174.668 174.668 174.693 -0.025 RESID 410 (N): CA 53.516 53.516 53.771 -0.255 RESID 410 (N): CB 38.955 38.955 39.188 -0.233 RESID 411 (G): N 107.817 107.817 111.042 -3.225 RESID 411 (G): CA 45.750 45.750 44.973 0.777 RESID 412 (P): HA 4.530 4.530 4.679 -0.149 RESID 412 (P): C 176.562 176.562 175.840 0.722 RESID 412 (P): CA 63.546 63.546 62.454 1.092 RESID 412 (P): CB 32.803 32.803 32.648 0.155 RESID 413 (H): N 114.518 114.518 116.643 -2.125 RESID 413 (H): HA 4.373 4.373 4.682 -0.309 RESID 413 (H): C 175.997 175.997 174.468 1.529 RESID 413 (H): CA 57.398 57.398 55.352 2.046 RESID 413 (H): CB 30.687 30.687 31.833 -1.146 RESID 414 (R): N 122.589 122.589 120.024 2.565 RESID 414 (R): HA 5.053 5.053 4.316 0.737 RESID 414 (R): C 173.981 173.981 175.390 -1.409 RESID 414 (R): CA 56.751 56.751 56.746 0.005 RESID 414 (R): CB 33.451 33.451 31.893 1.558 RESID 415 (S): N 111.423 111.423 116.189 -4.766 RESID 415 (S): HA 5.067 5.067 5.364 -0.297 RESID 415 (S): C 173.522 173.522 172.716 0.806 RESID 415 (S): CA 58.052 58.052 57.010 1.042 RESID 415 (S): CB 66.445 66.445 67.689 -1.244 RESID 416 (A): N 118.915 118.915 123.128 -4.213 RESID 416 (A): HA 5.700 5.700 5.317 0.383 RESID 416 (A): CA 50.931 50.931 51.059 -0.128 RESID 416 (A): CB 21.821 21.821 22.956 -1.135 RESID 417 (I): N 124.237 124.237 123.800 0.437 RESID 417 (I): HA 4.358 4.358 5.253 -0.895 RESID 417 (I): CA 60.965 60.965 58.878 2.087 RESID 417 (I): CB 38.954 38.954 42.319 -3.365 RESID 418 (V): N 131.353 131.353 131.396 -0.043 RESID 418 (V): HA 5.224 5.224 4.819 0.405 RESID 418 (V): C 175.050 175.050 175.478 -0.428 RESID 418 (V): CA 60.965 60.965 60.833 0.132 RESID 418 (V): CB 33.775 33.775 32.426 1.349 RESID 419 (T): N 124.310 124.310 125.615 -1.305 RESID 419 (T): HA 4.999 4.999 4.493 0.506 RESID 419 (T): C 173.889 173.889 172.783 1.106 RESID 419 (T): CA 62.260 62.260 61.622 0.638 RESID 419 (T): CB 70.005 70.005 68.910 1.095 RESID 420 (V): N 126.219 126.219 127.129 -0.910 RESID 420 (V): HA 4.608 4.608 4.704 -0.096 RESID 420 (V): C 174.836 174.836 175.680 -0.844 RESID 420 (V): CA 61.289 61.289 60.852 0.437 RESID 420 (V): CB 33.127 33.127 34.151 -1.024 RESID 421 (E): N 125.264 125.264 123.987 1.277 RESID 421 (E): HA 4.787 4.787 4.387 0.400 RESID 421 (E): C 175.157 175.157 175.716 -0.559 RESID 421 (E): CA 54.168 54.168 54.454 -0.286 RESID 421 (E): CB 33.451 33.451 29.967 3.484 RESID 422 (C): N 119.445 119.445 118.615 0.830 RESID 422 (C): HA 4.508 4.508 4.421 0.087 RESID 422 (C): C 174.637 174.637 173.576 1.061 RESID 422 (C): CA 57.084 57.084 59.157 -2.073 RESID 422 (C): CB 39.228 39.228 26.658 12.570 RESID 423 (G): N 114.615 114.615 111.818 2.797 RESID 423 (G): C 171.797 171.797 173.205 -1.408 RESID 423 (G): CA 45.074 45.074 44.359 0.715 RESID 424 (V): N 115.240 115.240 117.578 -2.338 RESID 424 (V): HA 4.009 4.009 4.034 -0.025 RESID 424 (V): C 175.829 175.829 175.485 0.344 RESID 424 (V): CA 64.257 64.257 63.770 0.487 RESID 424 (V): CB 32.480 32.480 32.200 0.280 RESID 425 (E): N 116.289 116.289 118.071 -1.782 RESID 425 (E): HA 4.572 4.572 4.489 0.083 RESID 425 (E): C 175.264 175.264 174.739 0.525 RESID 425 (E): CA 54.168 54.168 54.389 -0.222 RESID 425 (E): CB 33.775 33.775 32.195 1.580 RESID 426 (N): N 121.630 121.630 119.369 2.261 RESID 426 (N): HA 5.661 5.661 5.319 0.342 RESID 426 (N): C 176.165 176.165 175.041 1.124 RESID 426 (N): CA 53.593 53.593 52.578 1.015 RESID 426 (N): CB 38.542 38.542 39.709 -1.167 RESID 427 (E): N 123.287 123.287 124.329 -1.042 RESID 427 (E): HA 4.748 4.748 4.654 0.094 RESID 427 (E): C 175.706 175.706 174.354 1.352 RESID 427 (E): CA 55.642 55.642 55.430 0.212 RESID 427 (E): CB 34.673 34.673 33.835 0.838 RESID 428 (I): N 125.867 125.867 125.987 -0.120 RESID 428 (I): HA 4.165 4.165 4.004 0.161 RESID 428 (I): C 174.698 174.698 175.912 -1.214 RESID 428 (I): CA 62.584 62.584 62.425 0.159 RESID 428 (I): CB 38.650 38.650 37.378 1.272 RESID 429 (V): N 128.256 128.256 128.471 -0.215 RESID 429 (V): HA 3.943 3.943 3.973 -0.030 RESID 429 (V): C 176.134 176.134 176.279 -0.145 RESID 429 (V): CA 64.484 64.484 64.421 0.062 RESID 429 (V): CB 33.160 33.160 32.735 0.425 RESID 430 (S): N 110.016 110.016 110.559 -0.543 RESID 430 (S): HA 4.593 4.593 4.666 -0.073 RESID 430 (S): C 172.194 172.194 171.861 0.333 RESID 430 (S): CA 57.728 57.728 57.637 0.091 RESID 430 (S): CB 65.150 65.150 66.384 -1.234 RESID 431 (V): N 120.091 120.091 121.654 -1.563 RESID 431 (V): HA 4.584 4.584 5.314 -0.730 RESID 431 (V): C 174.065 174.065 174.860 -0.795 RESID 431 (V): CA 62.260 62.260 61.130 1.130 RESID 431 (V): CB 35.425 35.425 33.979 1.446 RESID 432 (L): N 129.080 129.080 127.348 1.732 RESID 432 (L): HA 4.713 4.713 4.876 -0.163 RESID 432 (L): C 174.943 174.943 174.952 -0.009 RESID 432 (L): CA 53.973 53.973 53.665 0.308 RESID 432 (L): CB 46.447 46.447 46.971 -0.524 RESID 433 (E): N 127.939 127.939 127.835 0.104 RESID 433 (E): HA 4.295 4.295 4.410 -0.115 RESID 433 (E): C 175.172 175.172 175.619 -0.447 RESID 433 (E): CA 55.187 55.187 56.069 -0.882 RESID 433 (E): CB 29.729 29.729 29.455 0.274 RESID 434 (A): N 131.855 131.855 129.746 2.109 RESID 434 (A): HA 4.324 4.324 4.535 -0.211 RESID 434 (A): C 177.646 177.646 176.091 1.555 RESID 434 (A): CA 53.214 53.214 52.349 0.865 RESID 434 (A): CB 19.383 19.383 20.536 -1.153 RESID 435 (Q): N 116.818 116.818 119.052 -2.234 RESID 435 (Q): HA 4.295 4.295 4.524 -0.229 RESID 435 (Q): C 175.019 175.019 174.785 0.234 RESID 435 (Q): CA 55.463 55.463 53.948 1.515 RESID 435 (Q): CB 30.537 30.537 31.690 -1.153 RESID 436 (K): N 118.595 118.595 123.168 -4.573 RESID 436 (K): HA 3.819 3.819 4.055 -0.236 RESID 436 (K): C 176.882 176.882 175.746 1.136 RESID 436 (K): CA 57.820 57.820 57.474 0.346 RESID 436 (K): CB 31.185 31.185 29.963 1.222 RESID 437 (C): N 114.157 114.157 117.021 -2.864 RESID 437 (C): HA 4.001 4.001 4.254 -0.253 RESID 437 (C): C 171.491 171.491 174.236 -2.745 RESID 437 (C): CA 57.722 57.722 59.582 -1.860 RESID 437 (C): CB 42.191 42.191 24.835 17.356 RESID 438 (E): N 119.683 119.683 119.527 0.156 RESID 438 (E): HA 4.861 4.861 5.115 -0.254 RESID 438 (E): C 174.943 174.943 175.457 -0.514 RESID 438 (E): CA 55.463 55.463 54.359 1.104 RESID 438 (E): CB 32.156 32.156 32.838 -0.682 RESID 439 (Y): N 123.930 123.930 125.279 -1.349 RESID 439 (Y): HA 4.941 4.941 4.774 0.167 RESID 439 (Y): C 174.805 174.805 175.611 -0.806 RESID 439 (Y): CA 57.917 57.917 57.676 0.241 RESID 439 (Y): CB 40.249 40.249 39.684 0.565 RESID 440 (L): N 124.756 124.756 125.016 -0.260 RESID 440 (L): HA 5.116 5.116 4.569 0.547 RESID 440 (L): C 176.623 176.623 176.451 0.172 RESID 440 (L): CA 54.163 54.163 54.991 -0.828 RESID 440 (L): CB 42.191 42.191 41.442 0.749 RESID 441 (I): N 127.740 127.740 125.654 2.086 RESID 441 (I): HA 4.883 4.883 4.602 0.281 RESID 441 (I): C 173.828 173.828 174.751 -0.923 RESID 441 (I): CA 60.537 60.537 60.407 0.130 RESID 441 (I): CB 40.799 40.799 39.521 1.278 RESID 442 (K): N 128.166 128.166 129.292 -1.126 RESID 442 (K): HA 5.131 5.131 4.940 0.191 RESID 442 (K): C 175.874 175.874 174.476 1.398 RESID 442 (K): CA 55.301 55.301 54.787 0.514 RESID 442 (K): CB 33.383 33.383 34.014 -0.631 RESID 443 (M): N 123.613 123.613 124.401 -0.788 RESID 443 (M): HA 5.476 5.476 5.334 0.142 RESID 443 (M): C 175.233 175.233 174.658 0.575 RESID 443 (M): CA 54.804 54.804 54.282 0.522 RESID 443 (M): CB 39.200 39.200 38.386 0.814 RESID 444 (K): N 119.622 119.622 117.158 2.464 RESID 444 (K): HA 5.511 5.511 4.649 0.862 RESID 444 (K): C 176.424 176.424 173.985 2.439 RESID 444 (K): CA 54.168 54.168 56.124 -1.956 RESID 444 (K): CB 37.015 37.015 35.706 1.309 RESID 445 (S): N 109.744 109.744 115.921 -6.177 RESID 445 (S): HA 4.961 4.961 4.880 0.081 RESID 445 (S): CA 56.110 56.110 54.564 1.546 RESID 445 (S): CB 66.445 66.445 65.201 1.244 RESID 446 (P): HA 5.080 5.080 4.459 0.621 RESID 446 (P): CA 64.664 64.664 65.004 -0.340 RESID 446 (P): CB 31.832 31.832 32.273 -0.441 RESID 447 (A): N 120.167 120.167 118.582 1.585 RESID 447 (A): HA 4.285 4.285 4.163 0.122 RESID 447 (A): C 177.646 177.646 177.706 -0.060 RESID 447 (A): CA 52.873 52.873 52.965 -0.092 RESID 447 (A): CB 19.879 19.879 18.361 1.518 RESID 448 (A): N 116.723 116.723 117.421 -0.698 RESID 448 (A): HA 3.944 3.944 4.434 -0.490 RESID 448 (A): C 176.714 176.714 177.465 -0.751 RESID 448 (A): CA 58.052 58.052 51.621 6.431 RESID 448 (A): CB 18.908 18.908 19.602 -0.695 RESID 449 (C): N 117.982 117.982 117.719 0.263 RESID 449 (C): HA 4.752 4.752 4.441 0.311 RESID 449 (C): C 173.782 173.782 174.437 -0.655 RESID 449 (C): CA 55.786 55.786 59.922 -4.136 RESID 449 (C): CB 42.838 42.838 27.347 15.491 N HA C CA CB H RESID 360 (I): ----- 0.824 ----- 0.187 0.539 ----- RESID 362 (G): 4.347 ----- 1.145 0.921 ----- ----- RESID 363 (M): -0.190 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.997 ----- ----- ----- RESID 365 (T): 4.215 -0.163 -0.770 1.143 0.274 ----- RESID 366 (K): 1.769 0.355 0.799 -0.198 1.129 ----- RESID 367 (R): 0.693 -0.026 0.211 2.358 0.868 ----- RESID 368 (E): 3.920 0.571 0.419 0.858 0.254 ----- RESID 369 (I): 3.537 0.268 1.031 1.531 3.077 ----- RESID 370 (G): 0.684 ----- 0.162 2.214 ----- ----- RESID 371 (G): -0.002 ----- -0.226 0.018 ----- ----- RESID 372 (Y): 0.330 0.026 0.078 2.050 3.695 ----- RESID 373 (T): -2.178 -0.102 1.302 0.839 -0.396 ----- RESID 374 (Y): 1.474 -0.279 -0.700 0.600 1.052 ----- RESID 375 (K): -3.483 0.180 0.318 -0.144 0.851 ----- RESID 376 (V): -1.060 -0.097 -0.288 0.517 2.174 ----- RESID 377 (V): 0.323 0.589 2.802 -1.641 0.376 ----- RESID 378 (F): 12.423 -0.009 ----- -1.636 0.475 ----- RESID 379 (Y): -6.355 -0.825 -3.383 -0.035 -3.086 ----- RESID 380 (E): -2.943 0.717 -1.412 0.457 0.869 ----- RESID 381 (N): 8.940 0.983 -0.680 -0.353 1.482 ----- RESID 382 (V): -2.550 -0.310 -0.355 0.120 1.169 ----- RESID 383 (F): 0.028 0.318 0.367 1.412 1.495 ----- RESID 384 (Q): 4.238 -0.852 -1.428 0.912 3.554 ----- RESID 385 (D): -0.926 0.075 0.401 0.856 -0.736 ----- RESID 386 (S): 5.425 -0.012 0.294 0.299 -1.492 ----- RESID 387 (I): 1.239 -0.275 0.900 2.117 -0.268 ----- RESID 388 (L): 1.931 -0.725 -0.182 0.704 0.356 ----- RESID 389 (L): 1.473 -0.108 -2.144 -1.799 -0.782 ----- RESID 390 (G): 27.206 ----- -0.538 0.941 ----- ----- RESID 391 (N): 2.408 0.631 2.958 -0.085 -0.889 ----- RESID 392 (F): -0.617 -1.031 ----- 1.923 -0.276 ----- RESID 393 (A): -0.650 -0.085 -0.308 1.131 0.782 ----- RESID 394 (S): -5.973 -0.156 -1.201 1.046 -1.119 ----- RESID 395 (Q): -3.567 -0.109 ----- 0.129 1.261 ----- RESID 396 (E): -0.477 -0.118 ----- 2.282 2.382 ----- RESID 397 (G): 4.282 ----- -0.048 1.031 ----- ----- RESID 398 (N): 3.876 0.055 -2.481 0.095 -1.087 ----- RESID 399 (V): -2.727 0.659 1.204 0.050 0.534 ----- RESID 400 (L): 1.926 0.463 -0.347 1.738 2.249 ----- RESID 401 (K): -1.533 0.107 0.149 2.781 -0.917 ----- RESID 402 (Y): -2.674 -0.461 -0.175 -0.355 -0.727 ----- RESID 403 (E): -1.948 0.238 -0.539 0.639 1.998 ----- RESID 404 (N): -0.247 0.005 0.581 0.772 0.339 ----- RESID 405 (G): -2.957 ----- -0.570 -0.682 ----- ----- RESID 406 (Q): -2.083 -0.174 2.030 1.962 -0.409 ----- RESID 407 (S): 3.248 0.289 0.207 0.813 0.423 ----- RESID 408 (C): -2.278 0.630 4.085 -5.277 17.001 ----- RESID 409 (A): -4.786 -0.071 ----- -0.328 41.406 ----- RESID 410 (N): -2.667 -0.084 -0.025 -0.255 -0.233 ----- RESID 411 (G): -3.225 ----- ----- 0.777 ----- ----- RESID 412 (P): ----- -0.149 0.722 1.092 0.155 ----- RESID 413 (H): -2.125 -0.309 1.529 2.046 -1.146 ----- RESID 414 (R): 2.565 0.737 -1.409 0.005 1.558 ----- RESID 415 (S): -4.766 -0.297 0.806 1.042 -1.244 ----- RESID 416 (A): -4.213 0.383 ----- -0.128 -1.135 ----- RESID 417 (I): 0.437 -0.895 ----- 2.087 -3.365 ----- RESID 418 (V): -0.043 0.405 -0.428 0.132 1.349 ----- RESID 419 (T): -1.305 0.506 1.106 0.638 1.095 ----- RESID 420 (V): -0.910 -0.096 -0.844 0.437 -1.024 ----- RESID 421 (E): 1.277 0.400 -0.559 -0.286 3.484 ----- RESID 422 (C): 0.830 0.087 1.061 -2.073 12.570 ----- RESID 423 (G): 2.797 ----- -1.408 0.715 ----- ----- RESID 424 (V): -2.338 -0.025 0.344 0.487 0.280 ----- RESID 425 (E): -1.782 0.083 0.525 -0.222 1.580 ----- RESID 426 (N): 2.261 0.342 1.124 1.015 -1.167 ----- RESID 427 (E): -1.042 0.094 1.352 0.212 0.838 ----- RESID 428 (I): -0.120 0.161 -1.214 0.159 1.272 ----- RESID 429 (V): -0.215 -0.030 -0.145 0.062 0.425 ----- RESID 430 (S): -0.543 -0.073 0.333 0.091 -1.234 ----- RESID 431 (V): -1.563 -0.730 -0.795 1.130 1.446 ----- RESID 432 (L): 1.732 -0.163 -0.009 0.308 -0.524 ----- RESID 433 (E): 0.104 -0.115 -0.447 -0.882 0.274 ----- RESID 434 (A): 2.109 -0.211 1.555 0.865 -1.153 ----- RESID 435 (Q): -2.234 -0.229 0.234 1.515 -1.153 ----- RESID 436 (K): -4.573 -0.236 1.136 0.346 1.222 ----- RESID 437 (C): -2.864 -0.253 -2.745 -1.860 17.356 ----- RESID 438 (E): 0.156 -0.254 -0.514 1.104 -0.682 ----- RESID 439 (Y): -1.349 0.167 -0.806 0.241 0.565 ----- RESID 440 (L): -0.260 0.547 0.172 -0.828 0.749 ----- RESID 441 (I): 2.086 0.281 -0.923 0.130 1.278 ----- RESID 442 (K): -1.126 0.191 1.398 0.514 -0.631 ----- RESID 443 (M): -0.788 0.142 0.575 0.522 0.814 ----- RESID 444 (K): 2.464 0.862 2.439 -1.956 1.309 ----- RESID 445 (S): -6.177 0.081 ----- 1.546 1.244 ----- RESID 446 (P): ----- 0.621 ----- -0.340 -0.441 ----- RESID 447 (A): 1.585 0.122 -0.060 -0.092 1.518 ----- RESID 448 (A): -0.698 -0.490 -0.751 6.431 -0.695 ----- RESID 449 (C): 0.263 0.311 -0.655 -4.136 15.491 ----- DATA CS_STAT_INFO N RMS: 4.251 ppm Count: 85 Average Difference: -0.253 +/- 4.269 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 88 Average Difference: -0.036 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 77 Average Difference: -0.069 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 88 Average Difference: -0.428 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 5.968 ppm Count: 80 Average Difference: -1.640 +/- 5.774 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 359 (A): HA 4.506 4.506 4.853 -0.347 RESID 359 (A): CA 51.578 51.578 51.291 0.287 RESID 359 (A): CB 18.908 18.908 20.098 -1.190 RESID 360 (I): HA 4.756 4.756 4.259 0.497 RESID 360 (I): CA 60.965 60.965 60.244 0.721 RESID 360 (I): CB 38.954 38.954 40.355 -1.401 RESID 362 (G): N 113.827 113.827 111.910 1.917 RESID 362 (G): C 174.372 174.372 174.005 0.367 RESID 362 (G): CA 45.751 45.751 45.657 0.094 RESID 363 (M): N 121.177 121.177 121.306 -0.129 RESID 364 (E): C 175.822 175.822 176.096 -0.274 RESID 365 (T): N 121.793 121.793 124.111 -2.318 RESID 365 (T): HA 4.575 4.575 4.649 -0.074 RESID 365 (T): C 172.171 172.171 173.287 -1.116 RESID 365 (T): CA 62.890 62.890 62.220 0.670 RESID 365 (T): CB 70.786 70.786 71.594 -0.808 RESID 366 (K): N 125.333 125.333 123.636 1.697 RESID 366 (K): HA 5.860 5.860 5.696 0.164 RESID 366 (K): C 176.078 176.078 175.957 0.121 RESID 366 (K): CA 54.618 54.618 54.848 -0.230 RESID 366 (K): CB 37.335 37.335 36.363 0.972 RESID 367 (R): N 121.286 121.286 122.226 -0.940 RESID 367 (R): HA 4.470 4.470 4.533 -0.063 RESID 367 (R): C 174.065 174.065 174.144 -0.079 RESID 367 (R): CA 57.464 57.464 54.422 3.042 RESID 367 (R): CB 35.582 35.582 34.600 0.982 RESID 368 (E): N 129.225 129.225 126.361 2.864 RESID 368 (E): HA 5.389 5.389 4.771 0.618 RESID 368 (E): C 175.754 175.754 175.434 0.320 RESID 368 (E): CA 55.946 55.946 55.472 0.474 RESID 368 (E): CB 29.944 29.944 29.307 0.637 RESID 369 (I): N 128.084 128.084 123.834 4.250 RESID 369 (I): HA 4.444 4.444 4.244 0.200 RESID 369 (I): C 177.085 177.085 176.132 0.953 RESID 369 (I): CA 61.613 61.613 60.466 1.147 RESID 369 (I): CB 42.191 42.191 40.100 2.091 RESID 370 (G): N 116.805 116.805 115.779 1.026 RESID 370 (G): C 175.037 175.037 174.848 0.189 RESID 370 (G): CA 47.351 47.351 45.152 2.199 RESID 371 (G): N 105.788 105.788 105.060 0.728 RESID 371 (G): C 173.492 173.492 173.653 -0.161 RESID 371 (G): CA 44.752 44.752 44.870 -0.118 RESID 372 (Y): N 118.749 118.749 117.709 1.040 RESID 372 (Y): HA 4.893 4.893 4.911 -0.018 RESID 372 (Y): C 174.592 174.592 174.467 0.125 RESID 372 (Y): CA 56.434 56.434 54.436 1.998 RESID 372 (Y): CB 42.516 42.516 39.490 3.026 RESID 373 (T): N 118.170 118.170 118.892 -0.722 RESID 373 (T): HA 4.563 4.563 4.629 -0.066 RESID 373 (T): C 175.141 175.141 173.837 1.304 RESID 373 (T): CA 63.555 63.555 63.023 0.532 RESID 373 (T): CB 68.637 68.637 68.635 0.002 RESID 374 (Y): N 130.644 130.644 128.903 1.741 RESID 374 (Y): HA 5.183 5.183 5.168 0.015 RESID 374 (Y): C 174.317 174.317 174.985 -0.668 RESID 374 (Y): CA 58.376 58.376 58.194 0.182 RESID 374 (Y): CB 40.563 40.563 39.481 1.082 RESID 375 (K): N 121.820 121.820 125.397 -3.577 RESID 375 (K): HA 5.198 5.198 5.315 -0.117 RESID 375 (K): C 174.897 174.897 174.899 -0.002 RESID 375 (K): CA 54.815 54.815 54.632 0.183 RESID 375 (K): CB 36.822 36.822 35.985 0.837 RESID 376 (V): N 126.333 126.333 127.507 -1.174 RESID 376 (V): HA 4.186 4.186 4.200 -0.014 RESID 376 (V): C 174.698 174.698 175.428 -0.730 RESID 376 (V): CA 61.903 61.903 61.424 0.479 RESID 376 (V): CB 34.422 34.422 31.749 2.673 RESID 377 (V): N 127.415 127.415 127.937 -0.522 RESID 377 (V): HA 4.886 4.886 4.111 0.775 RESID 377 (V): C 179.952 179.952 175.505 4.447 RESID 377 (V): CA 61.031 61.031 64.149 -3.118 RESID 377 (V): CB 32.480 32.480 32.852 -0.372 RESID 378 (F): N 131.660 131.660 115.135 16.525 RESID 378 (F): HA 3.900 3.900 4.088 -0.188 RESID 378 (F): CA 60.318 60.318 59.317 1.001 RESID 378 (F): CB 37.821 37.821 37.287 0.534 RESID 379 (Y): N 111.498 111.498 117.429 -5.931 RESID 379 (Y): HA 2.952 2.952 3.245 -0.293 RESID 379 (Y): C 173.354 173.354 174.766 -1.412 RESID 379 (Y): CA 60.642 60.642 60.611 0.031 RESID 379 (Y): CB 35.393 35.393 36.742 -1.349 RESID 380 (E): N 115.360 115.360 117.515 -2.155 RESID 380 (E): HA 5.070 5.070 4.493 0.577 RESID 380 (E): C 174.225 174.225 175.745 -1.520 RESID 380 (E): CA 58.376 58.376 57.395 0.980 RESID 380 (E): CB 32.156 32.156 31.464 0.692 RESID 381 (N): N 120.245 120.245 111.976 8.269 RESID 381 (N): HA 5.729 5.729 4.482 1.247 RESID 381 (N): C 172.133 172.133 172.563 -0.430 RESID 381 (N): CA 52.225 52.225 52.518 -0.293 RESID 381 (N): CB 42.105 42.105 39.392 2.713 RESID 382 (V): N 115.683 115.683 117.656 -1.973 RESID 382 (V): HA 4.890 4.890 4.910 -0.020 RESID 382 (V): C 174.072 174.072 174.272 -0.200 RESID 382 (V): CA 60.386 60.386 61.032 -0.646 RESID 382 (V): CB 35.425 35.425 34.393 1.032 RESID 383 (F): N 124.373 124.373 124.760 -0.387 RESID 383 (F): HA 5.316 5.316 5.096 0.220 RESID 383 (F): C 174.592 174.592 174.325 0.267 RESID 383 (F): CA 57.388 57.388 55.804 1.584 RESID 383 (F): CB 45.087 45.087 43.517 1.571 RESID 384 (Q): N 121.774 121.774 117.841 3.933 RESID 384 (Q): HA 4.023 4.023 4.989 -0.966 RESID 384 (Q): C 174.408 174.408 175.894 -1.486 RESID 384 (Q): CA 54.694 54.694 53.732 0.962 RESID 384 (Q): CB 32.986 32.986 29.806 3.180 RESID 385 (D): N 127.342 127.342 128.128 -0.786 RESID 385 (D): HA 4.178 4.178 4.081 0.097 RESID 385 (D): C 176.394 176.394 175.533 0.861 RESID 385 (D): CA 58.135 58.135 57.462 0.673 RESID 385 (D): CB 39.226 39.226 39.989 -0.763 RESID 386 (S): N 118.793 118.793 113.675 5.118 RESID 386 (S): HA 4.606 4.606 4.495 0.111 RESID 386 (S): C 173.935 173.935 174.038 -0.103 RESID 386 (S): CA 58.700 58.700 57.796 0.904 RESID 386 (S): CB 63.999 63.999 64.982 -0.983 RESID 387 (I): N 125.125 125.125 124.395 0.730 RESID 387 (I): HA 4.063 4.063 4.166 -0.103 RESID 387 (I): C 175.248 175.248 174.565 0.683 RESID 387 (I): CA 61.372 61.372 61.114 0.258 RESID 387 (I): CB 38.327 38.327 38.638 -0.311 RESID 388 (L): N 130.240 130.240 128.774 1.466 RESID 388 (L): HA 3.715 3.715 4.450 -0.735 RESID 388 (L): C 176.058 176.058 176.040 0.018 RESID 388 (L): CA 55.567 55.567 55.113 0.454 RESID 388 (L): CB 43.271 43.271 42.739 0.532 RESID 389 (L): N 128.636 128.636 126.681 1.955 RESID 389 (L): HA 4.123 4.123 4.278 -0.155 RESID 389 (L): C 175.126 175.126 177.731 -2.605 RESID 389 (L): CA 55.222 55.222 56.911 -1.689 RESID 389 (L): CB 41.444 41.444 42.374 -0.930 RESID 390 (G): N 129.225 129.225 101.662 27.563 RESID 390 (G): C 171.140 171.140 171.790 -0.650 RESID 390 (G): CA 45.751 45.751 44.837 0.913 RESID 391 (N): N 119.735 119.735 116.495 3.240 RESID 391 (N): HA 5.819 5.819 5.357 0.462 RESID 391 (N): C 176.882 176.882 174.019 2.863 RESID 391 (N): CA 52.209 52.209 52.201 0.008 RESID 391 (N): CB 41.951 41.951 43.148 -1.197 RESID 392 (F): N 124.120 124.120 122.762 1.358 RESID 392 (F): HA 3.166 3.166 4.112 -0.946 RESID 392 (F): CA 61.613 61.613 59.960 1.653 RESID 392 (F): CB 38.630 38.630 38.871 -0.241 RESID 393 (A): N 129.822 129.822 130.664 -0.842 RESID 393 (A): HA 4.312 4.312 4.284 0.028 RESID 393 (A): C 175.936 175.936 176.187 -0.251 RESID 393 (A): CA 52.993 52.993 51.939 1.054 RESID 393 (A): CB 21.700 21.700 21.067 0.633 RESID 394 (S): N 108.258 108.258 113.864 -5.606 RESID 394 (S): HA 4.256 4.256 4.459 -0.203 RESID 394 (S): C 170.972 170.972 172.176 -1.204 RESID 394 (S): CA 58.531 58.531 57.429 1.101 RESID 394 (S): CB 64.801 64.801 66.141 -1.339 RESID 395 (Q): N 121.032 121.032 123.152 -2.120 RESID 395 (Q): HA 4.644 4.644 4.837 -0.193 RESID 395 (Q): CA 55.139 55.139 54.981 0.158 RESID 395 (Q): CB 31.832 31.832 32.196 -0.364 RESID 396 (E): N 127.885 127.885 128.413 -0.528 RESID 396 (E): HA 4.422 4.422 4.634 -0.212 RESID 396 (E): CA 57.405 57.405 55.180 2.225 RESID 396 (E): CB 32.480 32.480 31.290 1.190 RESID 397 (G): N 121.260 121.260 117.693 3.567 RESID 397 (G): C 174.332 174.332 174.824 -0.492 RESID 397 (G): CA 48.017 48.017 47.141 0.876 RESID 398 (N): N 127.206 127.206 123.730 3.476 RESID 398 (N): HA 4.915 4.915 4.831 0.084 RESID 398 (N): C 172.835 172.835 175.023 -2.188 RESID 398 (N): CA 53.176 53.176 52.736 0.440 RESID 398 (N): CB 38.306 38.306 39.270 -0.964 RESID 399 (V): N 118.765 118.765 121.418 -2.653 RESID 399 (V): HA 4.924 4.924 4.320 0.604 RESID 399 (V): C 175.691 175.691 174.411 1.280 RESID 399 (V): CA 62.260 62.260 62.571 -0.311 RESID 399 (V): CB 33.383 33.383 33.176 0.207 RESID 400 (L): N 129.723 129.723 127.477 2.246 RESID 400 (L): HA 5.022 5.022 4.829 0.193 RESID 400 (L): C 174.866 174.866 174.953 -0.087 RESID 400 (L): CA 55.301 55.301 53.750 1.551 RESID 400 (L): CB 45.099 45.099 45.084 0.015 RESID 401 (K): N 122.753 122.753 122.075 0.678 RESID 401 (K): HA 4.929 4.929 4.835 0.094 RESID 401 (K): C 174.790 174.790 174.468 0.322 RESID 401 (K): CA 56.670 56.670 54.032 2.638 RESID 401 (K): CB 33.451 33.451 35.308 -1.857 RESID 402 (Y): N 124.527 124.527 125.412 -0.885 RESID 402 (Y): HA 4.852 4.852 5.313 -0.461 RESID 402 (Y): C 175.264 175.264 174.956 0.308 RESID 402 (Y): CA 56.439 56.439 56.672 -0.233 RESID 402 (Y): CB 38.954 38.954 40.317 -1.363 RESID 403 (E): N 120.462 120.462 121.847 -1.385 RESID 403 (E): HA 4.969 4.969 5.234 -0.265 RESID 403 (E): C 175.981 175.981 176.501 -0.520 RESID 403 (E): CA 54.957 54.957 54.021 0.936 RESID 403 (E): CB 35.114 35.114 34.412 0.702 RESID 404 (N): N 116.295 116.295 115.306 0.989 RESID 404 (N): HA 4.048 4.048 4.313 -0.265 RESID 404 (N): C 175.416 175.416 174.635 0.781 RESID 404 (N): CA 55.073 55.073 53.889 1.184 RESID 404 (N): CB 36.965 36.965 37.285 -0.320 RESID 405 (G): N 104.077 104.077 106.864 -2.787 RESID 405 (G): C 172.713 172.713 172.840 -0.127 RESID 405 (G): CA 44.107 44.107 44.621 -0.514 RESID 406 (Q): N 117.883 117.883 120.854 -2.971 RESID 406 (Q): HA 4.373 4.373 4.381 -0.008 RESID 406 (Q): C 178.227 178.227 176.036 2.191 RESID 406 (Q): CA 57.489 57.489 54.875 2.614 RESID 406 (Q): CB 29.890 29.890 29.851 0.039 RESID 407 (S): N 121.774 121.774 119.214 2.560 RESID 407 (S): HA 4.307 4.307 4.053 0.254 RESID 407 (S): C 174.775 174.775 174.455 0.320 RESID 407 (S): CA 60.965 60.965 60.090 0.875 RESID 407 (S): CB 63.555 63.555 63.276 0.279 RESID 408 (C): N 122.264 122.264 124.442 -2.178 RESID 408 (C): HA 4.852 4.852 4.392 0.460 RESID 408 (C): C 178.776 178.776 174.301 4.475 RESID 408 (C): CA 55.139 55.139 58.524 -3.385 RESID 408 (C): CB 44.133 44.133 26.483 17.650 RESID 409 (A): N 115.865 115.865 124.290 -8.425 RESID 409 (A): HA 4.225 4.225 3.935 0.290 RESID 409 (A): CA 52.869 52.869 52.405 0.464 RESID 409 (A): CB 60.310 60.310 18.026 42.284 RESID 410 (N): N 115.351 115.351 120.003 -4.652 RESID 410 (N): HA 4.683 4.683 4.406 0.277 RESID 410 (N): C 174.668 174.668 174.889 -0.221 RESID 410 (N): CA 53.516 53.516 54.779 -1.263 RESID 410 (N): CB 38.955 38.955 38.001 0.955 RESID 411 (G): N 107.817 107.817 109.894 -2.077 RESID 411 (G): CA 45.750 45.750 44.302 1.448 RESID 412 (P): HA 4.530 4.530 4.448 0.082 RESID 412 (P): C 176.562 176.562 176.479 0.083 RESID 412 (P): CA 63.546 63.546 62.835 0.711 RESID 412 (P): CB 32.803 32.803 32.620 0.183 RESID 413 (H): N 114.518 114.518 117.718 -3.200 RESID 413 (H): HA 4.373 4.373 4.630 -0.257 RESID 413 (H): C 175.997 175.997 174.504 1.493 RESID 413 (H): CA 57.398 57.398 55.932 1.466 RESID 413 (H): CB 30.687 30.687 29.127 1.560 RESID 414 (R): N 122.589 122.589 114.462 8.127 RESID 414 (R): HA 5.053 5.053 4.122 0.931 RESID 414 (R): C 173.981 173.981 174.629 -0.648 RESID 414 (R): CA 56.751 56.751 56.897 -0.146 RESID 414 (R): CB 33.451 33.451 29.923 3.528 RESID 415 (S): N 111.423 111.423 114.392 -2.969 RESID 415 (S): HA 5.067 5.067 5.697 -0.630 RESID 415 (S): C 173.522 173.522 172.321 1.201 RESID 415 (S): CA 58.052 58.052 57.159 0.893 RESID 415 (S): CB 66.445 66.445 66.290 0.155 RESID 416 (A): N 118.915 118.915 127.811 -8.896 RESID 416 (A): HA 5.700 5.700 5.347 0.353 RESID 416 (A): CA 50.931 50.931 50.810 0.121 RESID 416 (A): CB 21.821 21.821 22.643 -0.822 RESID 417 (I): N 124.237 124.237 126.165 -1.928 RESID 417 (I): HA 4.358 4.358 4.842 -0.484 RESID 417 (I): CA 60.965 60.965 58.871 2.094 RESID 417 (I): CB 38.954 38.954 41.221 -2.267 RESID 418 (V): N 131.353 131.353 132.066 -0.713 RESID 418 (V): HA 5.224 5.224 4.491 0.733 RESID 418 (V): C 175.050 175.050 175.254 -0.204 RESID 418 (V): CA 60.965 60.965 61.557 -0.592 RESID 418 (V): CB 33.775 33.775 31.290 2.485 RESID 419 (T): N 124.310 124.310 125.056 -0.746 RESID 419 (T): HA 4.999 4.999 4.609 0.390 RESID 419 (T): C 173.889 173.889 173.284 0.605 RESID 419 (T): CA 62.260 62.260 61.485 0.775 RESID 419 (T): CB 70.005 70.005 69.023 0.982 RESID 420 (V): N 126.219 126.219 122.241 3.978 RESID 420 (V): HA 4.608 4.608 5.366 -0.758 RESID 420 (V): C 174.836 174.836 176.328 -1.492 RESID 420 (V): CA 61.289 61.289 59.656 1.633 RESID 420 (V): CB 33.127 33.127 33.722 -0.595 RESID 421 (E): N 125.264 125.264 125.231 0.033 RESID 421 (E): HA 4.787 4.787 4.490 0.297 RESID 421 (E): C 175.157 175.157 176.264 -1.107 RESID 421 (E): CA 54.168 54.168 55.348 -1.180 RESID 421 (E): CB 33.451 33.451 29.849 3.602 RESID 422 (C): N 119.445 119.445 119.170 0.275 RESID 422 (C): HA 4.508 4.508 4.307 0.201 RESID 422 (C): C 174.637 174.637 173.580 1.057 RESID 422 (C): CA 57.084 57.084 59.723 -2.639 RESID 422 (C): CB 39.228 39.228 26.787 12.441 RESID 423 (G): N 114.615 114.615 110.432 4.183 RESID 423 (G): C 171.797 171.797 172.901 -1.104 RESID 423 (G): CA 45.074 45.074 44.715 0.359 RESID 424 (V): N 115.240 115.240 117.801 -2.561 RESID 424 (V): HA 4.009 4.009 4.088 -0.079 RESID 424 (V): C 175.829 175.829 175.426 0.403 RESID 424 (V): CA 64.257 64.257 63.504 0.753 RESID 424 (V): CB 32.480 32.480 32.218 0.262 RESID 425 (E): N 116.289 116.289 118.675 -2.386 RESID 425 (E): HA 4.572 4.572 4.562 0.010 RESID 425 (E): C 175.264 175.264 174.781 0.483 RESID 425 (E): CA 54.168 54.168 54.231 -0.063 RESID 425 (E): CB 33.775 33.775 32.195 1.580 RESID 426 (N): N 121.630 121.630 119.856 1.774 RESID 426 (N): HA 5.661 5.661 5.130 0.531 RESID 426 (N): C 176.165 176.165 174.777 1.388 RESID 426 (N): CA 53.593 53.593 53.453 0.140 RESID 426 (N): CB 38.542 38.542 39.144 -0.602 RESID 427 (E): N 123.287 123.287 124.854 -1.567 RESID 427 (E): HA 4.748 4.748 4.625 0.123 RESID 427 (E): C 175.706 175.706 174.336 1.370 RESID 427 (E): CA 55.642 55.642 55.056 0.586 RESID 427 (E): CB 34.673 34.673 33.876 0.797 RESID 428 (I): N 125.867 125.867 126.451 -0.584 RESID 428 (I): HA 4.165 4.165 4.393 -0.228 RESID 428 (I): C 174.698 174.698 175.525 -0.827 RESID 428 (I): CA 62.584 62.584 61.530 1.054 RESID 428 (I): CB 38.650 38.650 37.834 0.816 RESID 429 (V): N 128.256 128.256 128.214 0.042 RESID 429 (V): HA 3.943 3.943 4.054 -0.111 RESID 429 (V): C 176.134 176.134 176.341 -0.207 RESID 429 (V): CA 64.484 64.484 63.596 0.888 RESID 429 (V): CB 33.160 33.160 32.403 0.757 RESID 430 (S): N 110.016 110.016 112.848 -2.832 RESID 430 (S): HA 4.593 4.593 4.681 -0.088 RESID 430 (S): C 172.194 172.194 171.974 0.220 RESID 430 (S): CA 57.728 57.728 57.888 -0.160 RESID 430 (S): CB 65.150 65.150 66.759 -1.609 RESID 431 (V): N 120.091 120.091 121.809 -1.718 RESID 431 (V): HA 4.584 4.584 5.325 -0.741 RESID 431 (V): C 174.065 174.065 174.816 -0.751 RESID 431 (V): CA 62.260 62.260 61.120 1.140 RESID 431 (V): CB 35.425 35.425 33.891 1.534 RESID 432 (L): N 129.080 129.080 129.200 -0.120 RESID 432 (L): HA 4.713 4.713 4.885 -0.172 RESID 432 (L): C 174.943 174.943 174.927 0.016 RESID 432 (L): CA 53.973 53.973 53.718 0.256 RESID 432 (L): CB 46.447 46.447 46.842 -0.395 RESID 433 (E): N 127.939 127.939 127.720 0.219 RESID 433 (E): HA 4.295 4.295 4.507 -0.212 RESID 433 (E): C 175.172 175.172 175.589 -0.417 RESID 433 (E): CA 55.187 55.187 55.424 -0.237 RESID 433 (E): CB 29.729 29.729 29.126 0.603 RESID 434 (A): N 131.855 131.855 129.610 2.245 RESID 434 (A): HA 4.324 4.324 4.448 -0.124 RESID 434 (A): C 177.646 177.646 177.082 0.564 RESID 434 (A): CA 53.214 53.214 52.939 0.275 RESID 434 (A): CB 19.383 19.383 20.205 -0.822 RESID 435 (Q): N 116.818 116.818 118.213 -1.395 RESID 435 (Q): HA 4.295 4.295 4.539 -0.244 RESID 435 (Q): C 175.019 175.019 174.951 0.068 RESID 435 (Q): CA 55.463 55.463 53.248 2.215 RESID 435 (Q): CB 30.537 30.537 32.324 -1.787 RESID 436 (K): N 118.595 118.595 121.815 -3.220 RESID 436 (K): HA 3.819 3.819 4.000 -0.181 RESID 436 (K): C 176.882 176.882 175.765 1.117 RESID 436 (K): CA 57.820 57.820 57.117 0.703 RESID 436 (K): CB 31.185 31.185 29.585 1.600 RESID 437 (C): N 114.157 114.157 116.854 -2.697 RESID 437 (C): HA 4.001 4.001 3.876 0.125 RESID 437 (C): C 171.491 171.491 173.743 -2.252 RESID 437 (C): CA 57.722 57.722 59.772 -2.050 RESID 437 (C): CB 42.191 42.191 25.056 17.135 RESID 438 (E): N 119.683 119.683 119.547 0.136 RESID 438 (E): HA 4.861 4.861 4.945 -0.084 RESID 438 (E): C 174.943 174.943 175.157 -0.214 RESID 438 (E): CA 55.463 55.463 54.440 1.023 RESID 438 (E): CB 32.156 32.156 32.458 -0.302 RESID 439 (Y): N 123.930 123.930 125.379 -1.449 RESID 439 (Y): HA 4.941 4.941 4.850 0.091 RESID 439 (Y): C 174.805 174.805 175.634 -0.829 RESID 439 (Y): CA 57.917 57.917 57.071 0.846 RESID 439 (Y): CB 40.249 40.249 39.232 1.017 RESID 440 (L): N 124.756 124.756 125.433 -0.677 RESID 440 (L): HA 5.116 5.116 4.403 0.713 RESID 440 (L): C 176.623 176.623 176.139 0.484 RESID 440 (L): CA 54.163 54.163 55.140 -0.977 RESID 440 (L): CB 42.191 42.191 41.562 0.629 RESID 441 (I): N 127.740 127.740 125.657 2.083 RESID 441 (I): HA 4.883 4.883 4.634 0.249 RESID 441 (I): C 173.828 173.828 175.155 -1.327 RESID 441 (I): CA 60.537 60.537 60.270 0.267 RESID 441 (I): CB 40.799 40.799 39.522 1.277 RESID 442 (K): N 128.166 128.166 128.027 0.139 RESID 442 (K): HA 5.131 5.131 5.273 -0.142 RESID 442 (K): C 175.874 175.874 175.385 0.489 RESID 442 (K): CA 55.301 55.301 54.302 0.999 RESID 442 (K): CB 33.383 33.383 33.989 -0.606 RESID 443 (M): N 123.613 123.613 123.423 0.190 RESID 443 (M): HA 5.476 5.476 5.489 -0.013 RESID 443 (M): C 175.233 175.233 174.346 0.887 RESID 443 (M): CA 54.804 54.804 54.371 0.433 RESID 443 (M): CB 39.200 39.200 38.352 0.848 RESID 444 (K): N 119.622 119.622 119.696 -0.074 RESID 444 (K): HA 5.511 5.511 4.775 0.736 RESID 444 (K): C 176.424 176.424 173.930 2.494 RESID 444 (K): CA 54.168 54.168 55.456 -1.288 RESID 444 (K): CB 37.015 37.015 35.228 1.786 RESID 445 (S): N 109.744 109.744 115.208 -5.464 RESID 445 (S): HA 4.961 4.961 5.322 -0.361 RESID 445 (S): CA 56.110 56.110 55.174 0.936 RESID 445 (S): CB 66.445 66.445 66.433 0.012 RESID 446 (P): HA 5.080 5.080 4.454 0.626 RESID 446 (P): CA 64.664 64.664 65.109 -0.445 RESID 446 (P): CB 31.832 31.832 31.908 -0.076 RESID 447 (A): N 120.167 120.167 118.360 1.807 RESID 447 (A): HA 4.285 4.285 4.237 0.048 RESID 447 (A): C 177.646 177.646 177.784 -0.138 RESID 447 (A): CA 52.873 52.873 52.975 -0.102 RESID 447 (A): CB 19.879 19.879 17.741 2.138 RESID 448 (A): N 116.723 116.723 118.729 -2.006 RESID 448 (A): HA 3.944 3.944 4.394 -0.450 RESID 448 (A): C 176.714 176.714 178.132 -1.418 RESID 448 (A): CA 58.052 58.052 52.930 5.122 RESID 448 (A): CB 18.908 18.908 19.515 -0.607 RESID 449 (C): N 117.982 117.982 117.538 0.444 RESID 449 (C): HA 4.752 4.752 4.481 0.271 RESID 449 (C): C 173.782 173.782 175.059 -1.277 RESID 449 (C): CA 55.786 55.786 59.633 -3.847 RESID 449 (C): CB 42.838 42.838 27.155 15.683 N HA C CA CB H RESID 360 (I): ----- 0.497 ----- 0.721 -1.401 ----- RESID 362 (G): 1.917 ----- 0.367 0.094 ----- ----- RESID 363 (M): -0.129 ----- ----- ----- ----- ----- RESID 364 (E): ----- ----- -0.274 ----- ----- ----- RESID 365 (T): -2.318 -0.074 -1.116 0.670 -0.808 ----- RESID 366 (K): 1.697 0.164 0.121 -0.230 0.972 ----- RESID 367 (R): -0.940 -0.063 -0.079 3.042 0.982 ----- RESID 368 (E): 2.864 0.618 0.320 0.474 0.637 ----- RESID 369 (I): 4.250 0.200 0.953 1.147 2.091 ----- RESID 370 (G): 1.026 ----- 0.189 2.199 ----- ----- RESID 371 (G): 0.728 ----- -0.161 -0.118 ----- ----- RESID 372 (Y): 1.040 -0.018 0.125 1.998 3.026 ----- RESID 373 (T): -0.722 -0.066 1.304 0.532 0.002 ----- RESID 374 (Y): 1.741 0.015 -0.668 0.182 1.082 ----- RESID 375 (K): -3.577 -0.117 -0.002 0.183 0.837 ----- RESID 376 (V): -1.174 -0.014 -0.730 0.479 2.673 ----- RESID 377 (V): -0.522 0.775 4.447 -3.118 -0.372 ----- RESID 378 (F): 16.525 -0.188 ----- 1.001 0.534 ----- RESID 379 (Y): -5.931 -0.293 -1.412 0.031 -1.349 ----- RESID 380 (E): -2.155 0.577 -1.520 0.980 0.692 ----- RESID 381 (N): 8.269 1.247 -0.430 -0.293 2.713 ----- RESID 382 (V): -1.973 -0.020 -0.200 -0.646 1.032 ----- RESID 383 (F): -0.387 0.220 0.267 1.584 1.571 ----- RESID 384 (Q): 3.933 -0.966 -1.486 0.962 3.180 ----- RESID 385 (D): -0.786 0.097 0.861 0.673 -0.763 ----- RESID 386 (S): 5.118 0.111 -0.103 0.904 -0.983 ----- RESID 387 (I): 0.730 -0.103 0.683 0.258 -0.311 ----- RESID 388 (L): 1.466 -0.735 0.018 0.454 0.532 ----- RESID 389 (L): 1.955 -0.155 -2.605 -1.689 -0.930 ----- RESID 390 (G): 27.563 ----- -0.650 0.913 ----- ----- RESID 391 (N): 3.240 0.462 2.863 0.008 -1.197 ----- RESID 392 (F): 1.358 -0.946 ----- 1.653 -0.241 ----- RESID 393 (A): -0.842 0.028 -0.251 1.054 0.633 ----- RESID 394 (S): -5.606 -0.203 -1.204 1.101 -1.339 ----- RESID 395 (Q): -2.120 -0.193 ----- 0.158 -0.364 ----- RESID 396 (E): -0.528 -0.212 ----- 2.225 1.190 ----- RESID 397 (G): 3.567 ----- -0.492 0.876 ----- ----- RESID 398 (N): 3.476 0.084 -2.188 0.440 -0.964 ----- RESID 399 (V): -2.653 0.604 1.280 -0.311 0.207 ----- RESID 400 (L): 2.246 0.193 -0.087 1.551 0.015 ----- RESID 401 (K): 0.678 0.094 0.322 2.638 -1.857 ----- RESID 402 (Y): -0.885 -0.461 0.308 -0.233 -1.363 ----- RESID 403 (E): -1.385 -0.265 -0.520 0.936 0.702 ----- RESID 404 (N): 0.989 -0.265 0.781 1.184 -0.320 ----- RESID 405 (G): -2.787 ----- -0.127 -0.514 ----- ----- RESID 406 (Q): -2.971 -0.008 2.191 2.614 0.039 ----- RESID 407 (S): 2.560 0.254 0.320 0.875 0.279 ----- RESID 408 (C): -2.178 0.460 4.475 -3.385 17.650 ----- RESID 409 (A): -8.425 0.290 ----- 0.464 42.284 ----- RESID 410 (N): -4.652 0.277 -0.221 -1.263 0.955 ----- RESID 411 (G): -2.077 ----- ----- 1.448 ----- ----- RESID 412 (P): ----- 0.082 0.083 0.711 0.183 ----- RESID 413 (H): -3.200 -0.257 1.493 1.466 1.560 ----- RESID 414 (R): 8.127 0.931 -0.648 -0.146 3.528 ----- RESID 415 (S): -2.969 -0.630 1.201 0.893 0.155 ----- RESID 416 (A): -8.896 0.353 ----- 0.121 -0.822 ----- RESID 417 (I): -1.928 -0.484 ----- 2.094 -2.267 ----- RESID 418 (V): -0.713 0.733 -0.204 -0.592 2.485 ----- RESID 419 (T): -0.746 0.390 0.605 0.775 0.982 ----- RESID 420 (V): 3.978 -0.758 -1.492 1.633 -0.595 ----- RESID 421 (E): 0.033 0.297 -1.107 -1.180 3.602 ----- RESID 422 (C): 0.275 0.201 1.057 -2.639 12.441 ----- RESID 423 (G): 4.183 ----- -1.104 0.359 ----- ----- RESID 424 (V): -2.561 -0.079 0.403 0.753 0.262 ----- RESID 425 (E): -2.386 0.010 0.483 -0.063 1.580 ----- RESID 426 (N): 1.774 0.531 1.388 0.140 -0.602 ----- RESID 427 (E): -1.567 0.123 1.370 0.586 0.797 ----- RESID 428 (I): -0.584 -0.228 -0.827 1.054 0.816 ----- RESID 429 (V): 0.042 -0.111 -0.207 0.888 0.757 ----- RESID 430 (S): -2.832 -0.088 0.220 -0.160 -1.609 ----- RESID 431 (V): -1.718 -0.741 -0.751 1.140 1.534 ----- RESID 432 (L): -0.120 -0.172 0.016 0.256 -0.395 ----- RESID 433 (E): 0.219 -0.212 -0.417 -0.237 0.603 ----- RESID 434 (A): 2.245 -0.124 0.564 0.275 -0.822 ----- RESID 435 (Q): -1.395 -0.244 0.068 2.215 -1.787 ----- RESID 436 (K): -3.220 -0.181 1.117 0.703 1.600 ----- RESID 437 (C): -2.697 0.125 -2.252 -2.050 17.135 ----- RESID 438 (E): 0.136 -0.084 -0.214 1.023 -0.302 ----- RESID 439 (Y): -1.449 0.091 -0.829 0.846 1.017 ----- RESID 440 (L): -0.677 0.713 0.484 -0.977 0.629 ----- RESID 441 (I): 2.083 0.249 -1.327 0.267 1.277 ----- RESID 442 (K): 0.139 -0.142 0.489 0.999 -0.606 ----- RESID 443 (M): 0.190 -0.013 0.887 0.433 0.848 ----- RESID 444 (K): -0.074 0.736 2.494 -1.288 1.786 ----- RESID 445 (S): -5.464 -0.361 ----- 0.936 0.012 ----- RESID 446 (P): ----- 0.626 ----- -0.445 -0.076 ----- RESID 447 (A): 1.807 0.048 -0.138 -0.102 2.138 ----- RESID 448 (A): -2.006 -0.450 -1.418 5.122 -0.607 ----- RESID 449 (C): 0.444 0.271 -1.277 -3.847 15.683 ----- DATA CS_STAT_INFO N RMS: 4.562 ppm Count: 85 Average Difference: -0.232 +/- 4.584 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 88 Average Difference: -0.018 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 77 Average Difference: -0.076 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 88 Average Difference: -0.445 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 6.055 ppm Count: 80 Average Difference: -1.671 +/- 5.856 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm